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 1emg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 3 K N 0.220 120.602 120.400 -0.029 0.000 1.965 3 K HA -0.037 4.282 4.320 -0.002 0.000 0.218 3 K C 2.074 178.669 176.600 -0.008 0.000 1.048 3 K CA 2.087 58.359 56.287 -0.023 0.000 0.960 3 K CB -1.273 31.212 32.500 -0.025 0.000 0.732 3 K HN 0.750 nan 8.250 nan 0.000 0.444 4 G N 0.688 109.506 108.800 0.029 0.000 2.443 4 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.219 4 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.219 4 G C 1.231 176.250 174.900 0.198 0.000 1.131 4 G CA 0.582 45.755 45.100 0.121 0.000 0.775 4 G HN 0.485 nan 8.290 nan 0.000 0.547 5 E N 0.167 120.438 120.200 0.120 0.000 2.113 5 E HA -0.308 4.040 4.350 -0.002 0.000 0.210 5 E C 2.746 179.430 176.600 0.140 0.000 1.040 5 E CA 2.040 58.515 56.400 0.125 0.000 0.847 5 E CB -0.145 29.572 29.700 0.030 0.000 0.755 5 E HN 0.553 nan 8.360 nan 0.000 0.459 6 E N 0.299 120.526 120.200 0.046 0.000 2.209 6 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 6 E C 1.795 178.362 176.600 -0.056 0.000 0.993 6 E CA 1.300 57.699 56.400 -0.003 0.000 0.819 6 E CB -0.540 29.138 29.700 -0.037 0.000 0.745 6 E HN 0.062 nan 8.360 nan 0.000 0.477 7 L N -1.057 120.091 121.223 -0.125 0.000 2.465 7 L HA 0.168 4.507 4.340 -0.002 0.000 0.224 7 L C 1.258 177.856 176.870 -0.453 0.000 1.145 7 L CA 1.027 55.631 54.840 -0.395 0.000 0.834 7 L CB -0.837 40.810 42.059 -0.686 0.000 0.944 7 L HN 0.425 nan 8.230 nan 0.000 0.451 8 F N -2.029 117.936 119.950 0.025 0.000 2.653 8 F HA 0.131 4.656 4.527 -0.002 0.000 0.304 8 F C 2.188 178.032 175.800 0.073 0.000 1.092 8 F CA 0.013 58.052 58.000 0.065 0.000 1.279 8 F CB -0.583 38.418 39.000 0.002 0.000 1.044 8 F HN -0.137 nan 8.300 nan 0.000 0.564 9 T N -0.247 114.394 114.554 0.146 0.000 2.778 9 T HA -0.024 4.324 4.350 -0.002 0.000 0.269 9 T C 1.229 175.996 174.700 0.111 0.000 1.050 9 T CA 1.575 63.736 62.100 0.102 0.000 1.137 9 T CB -0.346 68.550 68.868 0.048 0.000 0.860 9 T HN 0.435 nan 8.240 nan 0.000 0.468 10 G N -0.650 108.225 108.800 0.124 0.000 3.251 10 G HA2 0.527 4.486 3.960 -0.002 0.000 0.248 10 G HA3 0.527 4.486 3.960 -0.002 0.000 0.248 10 G C -1.030 173.981 174.900 0.186 0.000 1.320 10 G CA -0.584 44.597 45.100 0.135 0.000 0.982 10 G HN 0.121 nan 8.290 nan 0.000 0.575 11 V N 0.363 120.369 119.914 0.153 0.000 2.521 11 V HA 0.347 4.466 4.120 -0.002 0.000 0.286 11 V C -0.009 176.173 176.094 0.147 0.000 1.034 11 V CA -0.236 62.152 62.300 0.146 0.000 1.045 11 V CB 0.877 32.751 31.823 0.084 0.000 0.974 11 V HN 0.369 nan 8.190 nan 0.000 0.480 12 V N 7.710 127.747 119.914 0.204 0.000 2.448 12 V HA 0.401 4.520 4.120 -0.002 0.000 0.295 12 V C -2.147 174.008 176.094 0.101 0.000 1.025 12 V CA -1.887 60.548 62.300 0.225 0.000 0.859 12 V CB 2.065 34.169 31.823 0.468 0.000 0.988 12 V HN 0.755 nan 8.190 nan 0.000 0.431 13 P HA 0.366 nan 4.420 nan 0.000 0.271 13 P C -0.850 176.440 177.300 -0.017 0.000 1.218 13 P CA 0.071 63.167 63.100 -0.006 0.000 0.780 13 P CB 1.026 32.728 31.700 0.003 0.000 0.901 14 I N 2.059 122.578 120.570 -0.085 0.000 2.608 14 I HA 0.411 4.580 4.170 -0.002 0.000 0.295 14 I C -0.148 175.915 176.117 -0.090 0.000 1.049 14 I CA -0.958 60.293 61.300 -0.082 0.000 1.063 14 I CB 2.082 39.992 38.000 -0.150 0.000 1.248 14 I HN 0.080 nan 8.210 nan 0.000 0.424 15 L N 5.891 127.081 121.223 -0.056 0.000 2.385 15 L HA 0.654 4.993 4.340 -0.002 0.000 0.273 15 L C -1.135 175.727 176.870 -0.014 0.000 0.990 15 L CA -0.868 53.941 54.840 -0.051 0.000 0.821 15 L CB 2.311 44.353 42.059 -0.029 0.000 1.279 15 L HN 0.264 nan 8.230 nan 0.000 0.412 16 V N 2.893 122.802 119.914 -0.008 0.000 2.531 16 V HA 0.485 4.604 4.120 -0.002 0.000 0.301 16 V C -0.586 175.561 176.094 0.089 0.000 1.034 16 V CA -0.696 61.652 62.300 0.080 0.000 0.865 16 V CB 2.271 34.197 31.823 0.172 0.000 0.995 16 V HN 0.623 nan 8.190 nan 0.000 0.424 17 E N 4.182 124.450 120.200 0.113 0.000 2.224 17 E HA 0.614 4.963 4.350 -0.002 0.000 0.265 17 E C -1.363 175.319 176.600 0.137 0.000 0.878 17 E CA -0.526 55.937 56.400 0.105 0.000 0.759 17 E CB 3.114 32.852 29.700 0.062 0.000 1.164 17 E HN 0.610 nan 8.360 nan 0.000 0.414 18 L N 2.276 123.592 121.223 0.154 0.000 2.431 18 L HA 0.519 4.858 4.340 -0.002 0.000 0.266 18 L C -1.486 175.386 176.870 0.004 0.000 0.978 18 L CA -0.519 54.399 54.840 0.130 0.000 0.822 18 L CB 1.881 44.111 42.059 0.286 0.000 1.310 18 L HN 0.208 nan 8.230 nan 0.000 0.409 19 D N 3.820 124.164 120.400 -0.092 0.000 2.408 19 D HA 0.695 5.333 4.640 -0.002 0.000 0.243 19 D C -0.461 175.612 176.300 -0.379 0.000 1.075 19 D CA -0.037 53.835 54.000 -0.213 0.000 0.832 19 D CB 2.195 42.917 40.800 -0.129 0.000 1.162 19 D HN 0.790 nan 8.370 nan 0.000 0.515 20 G N 0.595 108.933 108.800 -0.769 0.000 2.660 20 G HA2 0.484 4.443 3.960 -0.002 0.000 0.294 20 G HA3 0.484 4.443 3.960 -0.002 0.000 0.294 20 G C -1.649 172.762 174.900 -0.816 0.000 1.369 20 G CA -0.542 44.009 45.100 -0.916 0.000 0.912 20 G HN 0.263 nan 8.290 nan 0.000 0.479 21 D N 0.191 120.378 120.400 -0.354 0.000 2.686 21 D HA 0.434 5.073 4.640 -0.002 0.000 0.249 21 D C -1.189 175.140 176.300 0.048 0.000 1.260 21 D CA -0.322 53.625 54.000 -0.090 0.000 0.910 21 D CB 1.964 42.724 40.800 -0.066 0.000 1.323 21 D HN 0.201 nan 8.370 nan 0.000 0.561 22 V N 4.796 124.826 119.914 0.193 0.000 2.349 22 V HA 0.323 4.442 4.120 -0.002 0.000 0.284 22 V C 0.089 176.301 176.094 0.198 0.000 1.014 22 V CA -0.817 61.569 62.300 0.143 0.000 0.826 22 V CB 0.927 32.748 31.823 -0.003 0.000 1.009 22 V HN 0.691 nan 8.190 nan 0.000 0.431 23 N N 4.217 123.039 118.700 0.204 0.000 2.740 23 N HA -0.203 4.535 4.740 -0.002 0.000 0.248 23 N C 1.177 176.749 175.510 0.103 0.000 1.062 23 N CA 1.748 54.914 53.050 0.194 0.000 0.704 23 N CB -1.073 37.566 38.487 0.253 0.000 0.968 23 N HN 1.430 nan 8.380 nan 0.000 0.547 24 G N -1.978 106.852 108.800 0.050 0.000 2.179 24 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.260 24 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.260 24 G C -0.159 174.668 174.900 -0.122 0.000 0.977 24 G CA 0.541 45.609 45.100 -0.052 0.000 0.641 24 G HN 0.713 nan 8.290 nan 0.000 0.533 25 H N 1.259 120.366 119.070 0.061 0.000 2.761 25 H HA 0.527 5.081 4.556 -0.002 0.000 0.284 25 H C 0.488 175.921 175.328 0.175 0.000 1.105 25 H CA -0.051 56.048 56.048 0.085 0.000 1.352 25 H CB 0.702 30.493 29.762 0.049 0.000 1.423 25 H HN 0.267 nan 8.280 nan 0.000 0.464 26 K N 3.952 124.474 120.400 0.204 0.000 2.143 26 K HA 0.421 4.740 4.320 -0.002 0.000 0.272 26 K C -0.846 175.908 176.600 0.257 0.000 1.001 26 K CA -0.550 55.816 56.287 0.132 0.000 0.915 26 K CB 1.099 33.611 32.500 0.019 0.000 1.047 26 K HN 0.461 nan 8.250 nan 0.000 0.458 27 F N -2.334 117.608 119.950 -0.014 0.000 2.713 27 F HA 0.580 5.105 4.527 -0.003 0.000 0.311 27 F C -1.139 174.660 175.800 -0.001 0.000 1.141 27 F CA -1.015 56.977 58.000 -0.014 0.000 0.939 27 F CB 1.355 40.327 39.000 -0.047 0.000 1.325 27 F HN 0.246 nan 8.300 nan 0.000 0.453 28 S N 0.717 116.521 115.700 0.173 0.000 2.549 28 S HA 0.846 5.315 4.470 -0.002 0.000 0.280 28 S C -1.500 173.244 174.600 0.240 0.000 1.109 28 S CA -0.744 57.517 58.200 0.102 0.000 0.905 28 S CB 2.173 65.406 63.200 0.056 0.000 1.081 28 S HN 0.649 nan 8.310 nan 0.000 0.477 29 V N 1.824 121.885 119.914 0.245 0.000 2.709 29 V HA 0.884 5.003 4.120 -0.002 0.000 0.308 29 V C 0.022 176.245 176.094 0.215 0.000 1.062 29 V CA -0.578 61.907 62.300 0.309 0.000 0.901 29 V CB 1.501 33.606 31.823 0.471 0.000 1.003 29 V HN 1.043 nan 8.190 nan 0.000 0.425 30 S N 1.791 117.598 115.700 0.179 0.000 2.482 30 S HA 0.918 5.386 4.470 -0.002 0.000 0.303 30 S C -0.022 174.600 174.600 0.036 0.000 1.091 30 S CA -0.241 58.015 58.200 0.092 0.000 1.057 30 S CB 1.797 65.029 63.200 0.054 0.000 1.031 30 S HN 1.226 nan 8.310 nan 0.000 0.485 31 G N 1.027 109.787 108.800 -0.065 0.000 2.620 31 G HA2 0.674 4.632 3.960 -0.002 0.000 0.301 31 G HA3 0.674 4.632 3.960 -0.002 0.000 0.301 31 G C -1.322 173.377 174.900 -0.335 0.000 1.347 31 G CA -0.440 44.442 45.100 -0.363 0.000 0.971 31 G HN 0.628 nan 8.290 nan 0.000 0.488 32 E N -0.354 119.607 120.200 -0.398 0.000 2.367 32 E HA 0.748 5.096 4.350 -0.002 0.000 0.273 32 E C 0.032 176.440 176.600 -0.320 0.000 0.903 32 E CA -0.738 55.495 56.400 -0.278 0.000 0.764 32 E CB 2.795 32.381 29.700 -0.190 0.000 1.252 32 E HN 0.938 nan 8.360 nan 0.000 0.446 33 G N 1.131 109.783 108.800 -0.247 0.000 2.392 33 G HA2 0.299 4.258 3.960 -0.002 0.000 0.260 33 G HA3 0.299 4.258 3.960 -0.002 0.000 0.260 33 G C -1.688 173.090 174.900 -0.203 0.000 1.226 33 G CA -0.708 44.251 45.100 -0.235 0.000 0.913 33 G HN 0.542 nan 8.290 nan 0.000 0.483 34 E N -1.218 118.845 120.200 -0.228 0.000 2.413 34 E HA 0.616 4.965 4.350 -0.002 0.000 0.277 34 E C -0.526 175.856 176.600 -0.363 0.000 0.958 34 E CA -1.025 55.233 56.400 -0.236 0.000 0.779 34 E CB 2.181 31.802 29.700 -0.132 0.000 1.278 34 E HN 1.089 nan 8.360 nan 0.000 0.456 35 G N 0.312 108.802 108.800 -0.516 0.000 2.482 35 G HA2 0.483 4.441 3.960 -0.002 0.000 0.317 35 G HA3 0.483 4.441 3.960 -0.002 0.000 0.317 35 G C -1.497 173.343 174.900 -0.100 0.000 1.241 35 G CA -0.425 44.224 45.100 -0.751 0.000 0.967 35 G HN 0.439 nan 8.290 nan 0.000 0.482 36 D N 1.092 121.559 120.400 0.111 0.000 2.346 36 D HA 0.417 5.056 4.640 -0.002 0.000 0.255 36 D C 1.143 177.657 176.300 0.356 0.000 1.276 36 D CA -0.110 54.069 54.000 0.298 0.000 0.941 36 D CB 1.257 42.223 40.800 0.277 0.000 1.199 36 D HN 0.377 nan 8.370 nan 0.000 0.537 37 A N 2.166 125.254 122.820 0.448 0.000 2.076 37 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 37 A C 1.919 179.581 177.584 0.131 0.000 1.160 37 A CA 1.673 53.886 52.037 0.295 0.000 0.653 37 A CB -0.357 18.765 19.000 0.204 0.000 0.801 37 A HN 0.535 nan 8.150 nan 0.000 0.455 38 T N -1.359 113.224 114.554 0.049 0.000 2.833 38 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 38 T C 0.989 175.384 174.700 -0.508 0.000 1.054 38 T CA 1.723 63.657 62.100 -0.276 0.000 1.135 38 T CB -0.376 68.220 68.868 -0.454 0.000 0.869 38 T HN 0.702 nan 8.240 nan 0.000 0.466 39 Y N -0.178 120.215 120.300 0.154 0.000 2.531 39 Y HA 0.466 5.014 4.550 -0.002 0.000 0.249 39 Y C 1.689 177.723 175.900 0.223 0.000 1.168 39 Y CA -0.640 57.564 58.100 0.174 0.000 1.226 39 Y CB 0.045 38.623 38.460 0.198 0.000 1.177 39 Y HN 0.211 nan 8.280 nan 0.000 0.527 40 G N 1.476 110.436 108.800 0.268 0.000 2.283 40 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.280 40 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.280 40 G C 0.175 175.202 174.900 0.212 0.000 1.029 40 G CA 0.431 45.669 45.100 0.230 0.000 0.840 40 G HN 0.372 nan 8.290 nan 0.000 0.505 41 K N -0.386 120.118 120.400 0.173 0.000 2.156 41 K HA 0.754 5.073 4.320 -0.002 0.000 0.271 41 K C -0.109 176.381 176.600 -0.183 0.000 0.995 41 K CA -0.808 55.410 56.287 -0.115 0.000 0.890 41 K CB 0.585 33.077 32.500 -0.014 0.000 1.073 41 K HN 0.172 nan 8.250 nan 0.000 0.454 42 L N 2.906 123.933 121.223 -0.327 0.000 2.410 42 L HA 0.429 4.768 4.340 -0.002 0.000 0.270 42 L C -0.856 175.841 176.870 -0.288 0.000 0.983 42 L CA -0.754 53.908 54.840 -0.297 0.000 0.822 42 L CB 2.411 44.340 42.059 -0.216 0.000 1.285 42 L HN 0.786 nan 8.230 nan 0.000 0.409 43 T N 1.486 115.888 114.554 -0.254 0.000 2.949 43 T HA 0.740 5.089 4.350 -0.002 0.000 0.300 43 T C -0.872 173.692 174.700 -0.227 0.000 0.988 43 T CA -0.689 61.285 62.100 -0.211 0.000 0.993 43 T CB 1.334 70.094 68.868 -0.180 0.000 0.984 43 T HN 0.209 nan 8.240 nan 0.000 0.442 44 L N 1.740 122.825 121.223 -0.232 0.000 2.415 44 L HA 0.691 5.029 4.340 -0.002 0.000 0.256 44 L C -0.628 175.978 176.870 -0.439 0.000 1.010 44 L CA -0.901 53.700 54.840 -0.397 0.000 0.826 44 L CB 2.651 44.384 42.059 -0.543 0.000 1.405 44 L HN 0.810 nan 8.230 nan 0.000 0.410 45 K N 1.184 121.211 120.400 -0.622 0.000 2.471 45 K HA 0.634 4.953 4.320 -0.002 0.000 0.252 45 K C -1.832 174.356 176.600 -0.687 0.000 0.938 45 K CA -0.358 55.653 56.287 -0.459 0.000 0.796 45 K CB 1.623 33.981 32.500 -0.237 0.000 1.161 45 K HN 0.279 nan 8.250 nan 0.000 0.425 46 F N 4.168 123.997 119.950 -0.201 0.000 2.492 46 F HA 0.541 5.067 4.527 -0.002 0.000 0.327 46 F C 0.156 175.914 175.800 -0.070 0.000 1.079 46 F CA -0.982 56.897 58.000 -0.203 0.000 0.967 46 F CB 1.386 40.193 39.000 -0.322 0.000 1.169 46 F HN 0.148 nan 8.300 nan 0.000 0.472 47 I N 2.056 122.784 120.570 0.263 0.000 2.533 47 I HA 0.145 4.314 4.170 -0.002 0.000 0.290 47 I C -0.814 175.558 176.117 0.424 0.000 1.056 47 I CA -0.607 60.873 61.300 0.300 0.000 1.057 47 I CB 1.702 39.783 38.000 0.135 0.000 1.240 47 I HN 0.604 nan 8.210 nan 0.000 0.423 48 C N 6.273 125.878 119.300 0.510 0.000 2.416 48 C HA 0.212 4.670 4.460 -0.002 0.000 0.355 48 C C 1.913 177.044 174.990 0.235 0.000 1.211 48 C CA 0.013 59.253 59.018 0.370 0.000 1.699 48 C CB -0.825 27.073 27.740 0.263 0.000 2.310 48 C HN 0.989 nan 8.230 nan 0.000 0.539 49 T N 0.964 115.636 114.554 0.197 0.000 3.023 49 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 49 T C 1.279 176.046 174.700 0.113 0.000 1.093 49 T CA 1.558 63.738 62.100 0.134 0.000 1.129 49 T CB -0.420 68.512 68.868 0.107 0.000 0.899 49 T HN 0.826 nan 8.240 nan 0.000 0.491 50 T N -1.765 112.867 114.554 0.130 0.000 3.144 50 T HA 0.594 4.942 4.350 -0.002 0.000 0.249 50 T C 1.346 176.102 174.700 0.094 0.000 1.089 50 T CA 0.129 62.294 62.100 0.108 0.000 0.989 50 T CB -0.132 68.812 68.868 0.127 0.000 0.992 50 T HN 0.881 nan 8.240 nan 0.000 0.540 51 G N 1.005 109.862 108.800 0.096 0.000 2.436 51 G HA2 0.294 4.253 3.960 -0.002 0.000 0.205 51 G HA3 0.294 4.253 3.960 -0.002 0.000 0.205 51 G C -0.273 174.668 174.900 0.068 0.000 1.188 51 G CA -0.302 44.842 45.100 0.074 0.000 1.267 51 G HN 0.722 nan 8.290 nan 0.000 0.536 52 K N -0.198 120.216 120.400 0.023 0.000 2.234 52 K HA 0.783 5.102 4.320 -0.002 0.000 0.282 52 K C 0.081 176.609 176.600 -0.119 0.000 1.039 52 K CA -0.069 56.202 56.287 -0.026 0.000 0.928 52 K CB 1.197 33.663 32.500 -0.058 0.000 1.039 52 K HN 1.554 nan 8.250 nan 0.000 0.470 53 L N 4.747 125.842 121.223 -0.214 0.000 2.462 53 L HA 0.233 4.571 4.340 -0.002 0.000 0.272 53 L C -1.284 175.325 176.870 -0.435 0.000 1.166 53 L CA -1.531 53.014 54.840 -0.491 0.000 0.880 53 L CB 1.373 42.916 42.059 -0.861 0.000 1.142 53 L HN 0.608 nan 8.230 nan 0.000 0.473 54 P HA -0.002 nan 4.420 nan 0.000 0.236 54 P C -0.296 176.768 177.300 -0.394 0.000 1.177 54 P CA 0.614 63.459 63.100 -0.424 0.000 0.773 54 P CB 0.010 31.425 31.700 -0.476 0.000 0.878 55 V N -5.689 113.896 119.914 -0.549 0.000 3.158 55 V HA 0.743 4.861 4.120 -0.002 0.000 0.311 55 V C -3.151 172.665 176.094 -0.464 0.000 1.181 55 V CA -3.207 58.727 62.300 -0.610 0.000 1.054 55 V CB 1.474 32.940 31.823 -0.595 0.000 1.085 55 V HN -0.361 nan 8.190 nan 0.000 0.446 56 P HA 0.301 nan 4.420 nan 0.000 0.279 56 P C -0.186 177.062 177.300 -0.085 0.000 1.239 56 P CA 0.008 63.011 63.100 -0.162 0.000 0.789 56 P CB 0.622 32.252 31.700 -0.118 0.000 0.933 57 W N 3.979 125.327 121.300 0.080 0.000 2.321 57 W HA -0.157 4.501 4.660 -0.002 0.000 0.306 57 W C -0.609 175.959 176.519 0.081 0.000 1.217 57 W CA 1.578 58.992 57.345 0.114 0.000 1.257 57 W CB -2.506 27.105 29.460 0.252 0.000 1.145 57 W HN 0.507 nan 8.180 nan 0.000 0.509 58 P HA -0.206 nan 4.420 nan 0.000 0.219 58 P C 1.591 179.087 177.300 0.327 0.000 1.146 58 P CA 2.823 66.130 63.100 0.344 0.000 0.808 58 P CB -0.683 31.223 31.700 0.344 0.000 0.779 59 T N -3.354 111.252 114.554 0.088 0.000 2.962 59 T HA -0.063 4.286 4.350 -0.002 0.000 0.270 59 T C 1.566 176.427 174.700 0.268 0.000 1.088 59 T CA 0.934 63.118 62.100 0.141 0.000 1.127 59 T CB -1.038 67.820 68.868 -0.016 0.000 0.883 59 T HN 0.093 nan 8.240 nan 0.000 0.493 60 L N 0.328 121.576 121.223 0.042 0.000 2.585 60 L HA 0.234 4.572 4.340 -0.002 0.000 0.226 60 L C 2.538 179.159 176.870 -0.416 0.000 1.113 60 L CA -0.163 54.484 54.840 -0.321 0.000 0.876 60 L CB -0.224 41.327 42.059 -0.847 0.000 1.072 60 L HN 0.093 nan 8.230 nan 0.000 0.468 61 V N 0.776 120.655 119.914 -0.058 0.000 2.250 61 V HA -0.378 3.741 4.120 -0.002 0.000 0.250 61 V C 2.810 178.917 176.094 0.020 0.000 1.060 61 V CA 2.860 65.133 62.300 -0.045 0.000 1.030 61 V CB -1.111 30.556 31.823 -0.260 0.000 0.643 61 V HN 0.704 nan 8.190 nan 0.000 0.445 62 T N -3.491 111.146 114.554 0.138 0.000 2.881 62 T HA -0.197 4.151 4.350 -0.002 0.000 0.270 62 T C 1.711 176.522 174.700 0.184 0.000 1.068 62 T CA 1.953 64.170 62.100 0.196 0.000 1.131 62 T CB -0.582 68.490 68.868 0.339 0.000 0.871 62 T HN 0.479 nan 8.240 nan 0.000 0.479 63 T N 1.312 115.920 114.554 0.090 0.000 2.809 63 T HA 0.220 4.568 4.350 -0.002 0.000 0.260 63 T C 0.510 175.289 174.700 0.130 0.000 1.039 63 T CA 0.372 62.505 62.100 0.055 0.000 1.141 63 T CB -0.357 68.444 68.868 -0.113 0.000 0.869 63 T HN 0.265 nan 8.240 nan 0.000 0.437 69 Q N 0.456 120.205 119.800 -0.085 0.000 2.508 69 Q HA -0.114 4.225 4.340 -0.002 0.000 0.214 69 Q C 2.071 177.775 176.000 -0.493 0.000 0.979 69 Q CA 1.838 57.345 55.803 -0.493 0.000 0.911 69 Q CB -0.190 27.888 28.738 -1.100 0.000 0.969 69 Q HN 1.121 nan 8.270 nan 0.000 0.504 70 C N -1.622 117.523 119.300 -0.259 0.000 2.472 70 C HA 0.043 4.502 4.460 -0.002 0.000 0.278 70 C C 1.514 176.025 174.990 -0.797 0.000 1.447 70 C CA -0.404 58.346 59.018 -0.446 0.000 1.773 70 C CB -1.293 26.180 27.740 -0.444 0.000 1.793 70 C HN 0.249 nan 8.230 nan 0.000 0.544 71 F N 2.033 121.862 119.950 -0.203 0.000 2.732 71 F HA 0.233 4.758 4.527 -0.002 0.000 0.303 71 F C 1.450 177.222 175.800 -0.047 0.000 1.110 71 F CA -0.041 57.900 58.000 -0.098 0.000 1.355 71 F CB -0.375 38.626 39.000 0.002 0.000 1.081 71 F HN 0.040 nan 8.300 nan 0.000 0.565 72 S N 0.785 116.516 115.700 0.052 0.000 2.576 72 S HA 0.182 4.651 4.470 -0.002 0.000 0.276 72 S C 0.404 175.089 174.600 0.143 0.000 1.339 72 S CA -0.666 57.586 58.200 0.086 0.000 1.039 72 S CB 0.766 64.011 63.200 0.076 0.000 0.902 72 S HN 0.279 nan 8.310 nan 0.000 0.516 73 R N 1.859 122.414 120.500 0.091 0.000 2.216 73 R HA 0.193 4.531 4.340 -0.002 0.000 0.332 73 R C -1.627 174.692 176.300 0.032 0.000 1.056 73 R CA -0.174 55.977 56.100 0.084 0.000 0.901 73 R CB 0.140 30.474 30.300 0.057 0.000 1.039 73 R HN 0.566 nan 8.270 nan 0.000 0.456 74 Y N 6.233 126.507 120.300 -0.044 0.000 2.335 74 Y HA 0.323 4.871 4.550 -0.002 0.000 0.339 74 Y C -1.696 174.145 175.900 -0.097 0.000 0.987 74 Y CA -2.440 55.617 58.100 -0.073 0.000 1.140 74 Y CB 1.343 39.764 38.460 -0.066 0.000 1.173 74 Y HN 0.619 nan 8.280 nan 0.000 0.486 75 P HA -0.025 nan 4.420 nan 0.000 0.269 75 P C 0.471 177.732 177.300 -0.065 0.000 1.215 75 P CA 0.126 63.182 63.100 -0.074 0.000 0.780 75 P CB 0.972 32.587 31.700 -0.142 0.000 0.898 76 D N 0.986 121.403 120.400 0.027 0.000 2.133 76 D HA -0.273 4.366 4.640 -0.002 0.000 0.192 76 D C 1.571 177.900 176.300 0.048 0.000 1.001 76 D CA 1.549 55.578 54.000 0.048 0.000 0.844 76 D CB -0.224 40.620 40.800 0.073 0.000 0.944 76 D HN 0.570 nan 8.370 nan 0.000 0.447 77 H N -0.768 118.324 119.070 0.035 0.000 2.561 77 H HA 0.017 4.571 4.556 -0.002 0.000 0.278 77 H C 1.367 176.743 175.328 0.080 0.000 1.014 77 H CA 0.594 56.668 56.048 0.043 0.000 1.211 77 H CB -0.403 29.379 29.762 0.032 0.000 1.365 77 H HN 0.338 nan 8.280 nan 0.000 0.594 78 M N 0.386 119.774 119.600 -0.354 0.000 2.333 78 M HA 0.113 4.592 4.480 -0.002 0.000 0.257 78 M C 1.599 177.962 176.300 0.105 0.000 1.078 78 M CA -0.111 55.138 55.300 -0.084 0.000 1.005 78 M CB 0.530 32.985 32.600 -0.241 0.000 1.444 78 M HN 0.028 nan 8.290 nan 0.000 0.496 79 K N 0.550 120.958 120.400 0.014 0.000 2.127 79 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 79 K C 2.066 178.579 176.600 -0.146 0.000 1.047 79 K CA 1.880 58.138 56.287 -0.048 0.000 0.927 79 K CB -0.510 31.965 32.500 -0.042 0.000 0.716 79 K HN 0.391 nan 8.250 nan 0.000 0.450 80 R N 0.811 121.197 120.500 -0.191 0.000 2.328 80 R HA -0.068 4.270 4.340 -0.002 0.000 0.207 80 R C 1.163 177.195 176.300 -0.446 0.000 1.056 80 R CA 1.202 57.111 56.100 -0.317 0.000 1.016 80 R CB -1.336 28.749 30.300 -0.360 0.000 0.872 80 R HN 0.489 nan 8.270 nan 0.000 0.471 81 H N -0.893 118.107 119.070 -0.117 0.000 2.594 81 H HA 0.275 4.829 4.556 -0.002 0.000 0.279 81 H C -0.301 174.918 175.328 -0.182 0.000 1.042 81 H CA -0.186 55.797 56.048 -0.108 0.000 1.177 81 H CB 0.209 29.852 29.762 -0.198 0.000 1.524 81 H HN 0.340 nan 8.280 nan 0.000 0.537 82 D N 1.197 121.369 120.400 -0.380 0.000 2.551 82 D HA -0.068 4.570 4.640 -0.002 0.000 0.223 82 D C 1.176 177.295 176.300 -0.301 0.000 1.144 82 D CA -0.409 53.160 54.000 -0.719 0.000 1.025 82 D CB -0.679 39.518 40.800 -1.004 0.000 1.085 82 D HN 0.141 nan 8.370 nan 0.000 0.506 83 F N 2.555 122.300 119.950 -0.342 0.000 2.126 83 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 83 F C 1.275 176.867 175.800 -0.346 0.000 1.096 83 F CA 1.516 59.294 58.000 -0.369 0.000 1.255 83 F CB -0.269 38.428 39.000 -0.505 0.000 0.997 83 F HN 0.173 nan 8.300 nan 0.000 0.479 84 F N 1.108 120.993 119.950 -0.108 0.000 2.063 84 F HA -0.243 4.282 4.527 -0.002 0.000 0.298 84 F C 2.442 178.143 175.800 -0.165 0.000 1.109 84 F CA 2.067 59.968 58.000 -0.166 0.000 1.212 84 F CB -1.126 37.857 39.000 -0.027 0.000 0.973 84 F HN -0.119 nan 8.300 nan 0.000 0.480 85 K N 0.143 120.493 120.400 -0.084 0.000 2.148 85 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 85 K C 2.301 178.892 176.600 -0.016 0.000 1.050 85 K CA 1.386 57.618 56.287 -0.092 0.000 0.942 85 K CB -0.419 31.955 32.500 -0.210 0.000 0.724 85 K HN 0.346 nan 8.250 nan 0.000 0.446 86 S N 0.859 116.462 115.700 -0.162 0.000 2.419 86 S HA -0.090 4.378 4.470 -0.002 0.000 0.233 86 S C 2.019 176.512 174.600 -0.177 0.000 1.016 86 S CA 0.994 59.092 58.200 -0.170 0.000 0.974 86 S CB -0.081 62.996 63.200 -0.205 0.000 0.786 86 S HN 0.265 nan 8.310 nan 0.000 0.492 87 A N 0.922 123.590 122.820 -0.252 0.000 2.218 87 A HA 0.431 4.750 4.320 -0.002 0.000 0.209 87 A C 0.968 178.563 177.584 0.019 0.000 1.168 87 A CA 0.006 51.946 52.037 -0.161 0.000 0.804 87 A CB -0.297 18.571 19.000 -0.220 0.000 0.834 87 A HN 0.491 nan 8.150 nan 0.000 0.482 88 M N -0.015 119.641 119.600 0.093 0.000 2.255 88 M HA 0.229 4.707 4.480 -0.002 0.000 0.336 88 M C -1.743 174.609 176.300 0.088 0.000 1.135 88 M CA -2.437 52.974 55.300 0.185 0.000 1.145 88 M CB 0.235 33.081 32.600 0.409 0.000 1.473 88 M HN -0.059 nan 8.290 nan 0.000 0.462 89 P HA 0.020 nan 4.420 nan 0.000 0.235 89 P C 0.491 177.890 177.300 0.166 0.000 1.177 89 P CA 0.856 64.060 63.100 0.172 0.000 0.785 89 P CB 0.216 31.904 31.700 -0.019 0.000 0.885 90 E N 0.587 120.837 120.200 0.083 0.000 2.130 90 E HA 0.066 4.415 4.350 -0.002 0.000 0.196 90 E C 1.451 178.085 176.600 0.056 0.000 0.998 90 E CA 1.522 57.959 56.400 0.062 0.000 0.806 90 E CB -0.956 28.770 29.700 0.043 0.000 0.738 90 E HN 0.350 nan 8.360 nan 0.000 0.459 91 G N -0.778 108.054 108.800 0.054 0.000 2.549 91 G HA2 0.006 3.965 3.960 -0.002 0.000 0.404 91 G HA3 0.006 3.965 3.960 -0.002 0.000 0.404 91 G C -1.116 173.822 174.900 0.063 0.000 1.292 91 G CA -0.548 44.537 45.100 -0.025 0.000 0.935 91 G HN 0.362 nan 8.290 nan 0.000 0.512 92 Y N -3.571 116.790 120.300 0.102 0.000 2.638 92 Y HA 0.752 5.301 4.550 -0.002 0.000 0.335 92 Y C -0.385 175.611 175.900 0.160 0.000 1.155 92 Y CA -1.549 56.640 58.100 0.148 0.000 1.046 92 Y CB 1.008 39.608 38.460 0.233 0.000 1.303 92 Y HN 0.805 nan 8.280 nan 0.000 0.460 93 V N 2.555 122.721 119.914 0.421 0.000 2.427 93 V HA 0.417 4.536 4.120 -0.002 0.000 0.286 93 V C -0.623 175.704 176.094 0.389 0.000 1.034 93 V CA -0.436 62.050 62.300 0.309 0.000 0.893 93 V CB 1.310 33.254 31.823 0.203 0.000 0.982 93 V HN 0.820 nan 8.190 nan 0.000 0.452 94 Q N 3.882 123.891 119.800 0.350 0.000 2.327 94 Q HA 0.507 4.845 4.340 -0.002 0.000 0.270 94 Q C -0.884 175.247 176.000 0.218 0.000 1.022 94 Q CA -0.423 55.577 55.803 0.329 0.000 0.773 94 Q CB 1.614 30.604 28.738 0.421 0.000 1.251 94 Q HN 0.795 nan 8.270 nan 0.000 0.457 95 E N 2.957 123.263 120.200 0.177 0.000 2.212 95 E HA 0.586 4.934 4.350 -0.002 0.000 0.268 95 E C -0.998 175.679 176.600 0.129 0.000 0.902 95 E CA -0.798 55.681 56.400 0.133 0.000 0.779 95 E CB 1.931 31.694 29.700 0.105 0.000 1.172 95 E HN 0.454 nan 8.360 nan 0.000 0.409 96 R N 0.614 121.175 120.500 0.102 0.000 2.764 96 R HA 0.530 4.869 4.340 -0.002 0.000 0.270 96 R C -1.282 175.031 176.300 0.021 0.000 1.014 96 R CA -0.795 55.355 56.100 0.084 0.000 0.904 96 R CB 2.513 32.868 30.300 0.092 0.000 1.236 96 R HN 0.421 nan 8.270 nan 0.000 0.466 97 T N 1.886 116.428 114.554 -0.020 0.000 2.879 97 T HA 0.518 4.867 4.350 -0.002 0.000 0.290 97 T C -0.405 174.115 174.700 -0.300 0.000 0.993 97 T CA -0.504 61.485 62.100 -0.185 0.000 0.975 97 T CB 1.131 69.841 68.868 -0.264 0.000 0.981 97 T HN 0.303 nan 8.240 nan 0.000 0.439 98 I N 3.368 123.674 120.570 -0.440 0.000 2.382 98 I HA 0.416 4.584 4.170 -0.002 0.000 0.286 98 I C -0.989 174.743 176.117 -0.642 0.000 1.002 98 I CA -0.753 60.176 61.300 -0.618 0.000 1.135 98 I CB 1.121 38.702 38.000 -0.698 0.000 1.288 98 I HN 0.551 nan 8.210 nan 0.000 0.448 99 F N 6.115 125.854 119.950 -0.352 0.000 2.371 99 F HA 0.396 4.922 4.527 -0.002 0.000 0.363 99 F C -0.064 175.534 175.800 -0.337 0.000 1.122 99 F CA -0.453 57.407 58.000 -0.233 0.000 1.129 99 F CB 0.517 39.457 39.000 -0.099 0.000 1.173 99 F HN 0.225 nan 8.300 nan 0.000 0.489 100 F N 3.175 123.107 119.950 -0.029 0.000 2.445 100 F HA 0.201 4.726 4.527 -0.002 0.000 0.359 100 F C 0.797 176.597 175.800 -0.000 0.000 1.101 100 F CA -0.766 57.220 58.000 -0.023 0.000 1.177 100 F CB 0.609 39.586 39.000 -0.040 0.000 1.110 100 F HN 0.343 nan 8.300 nan 0.000 0.522 101 K N 4.085 124.567 120.400 0.137 0.000 2.511 101 K HA -0.099 4.220 4.320 -0.002 0.000 0.280 101 K C 0.179 176.826 176.600 0.078 0.000 1.008 101 K CA 0.390 56.725 56.287 0.081 0.000 1.050 101 K CB 0.152 32.682 32.500 0.051 0.000 0.889 101 K HN 0.727 nan 8.250 nan 0.000 0.484 102 D N 1.761 122.184 120.400 0.039 0.000 2.911 102 D HA -0.222 4.417 4.640 -0.002 0.000 0.227 102 D C -0.350 175.956 176.300 0.010 0.000 1.164 102 D CA 1.357 55.368 54.000 0.019 0.000 0.782 102 D CB -0.463 40.349 40.800 0.020 0.000 1.094 102 D HN 0.689 nan 8.370 nan 0.000 0.425 103 D N -1.950 118.450 120.400 -0.000 0.000 3.057 103 D HA 0.531 5.170 4.640 -0.002 0.000 0.328 103 D C 0.686 176.812 176.300 -0.290 0.000 1.317 103 D CA 0.243 54.193 54.000 -0.083 0.000 0.973 103 D CB 0.632 41.430 40.800 -0.002 0.000 1.424 103 D HN -0.006 nan 8.370 nan 0.000 0.569 104 G N -0.714 107.572 108.800 -0.856 0.000 2.570 104 G HA2 0.450 4.409 3.960 -0.002 0.000 0.276 104 G HA3 0.450 4.409 3.960 -0.002 0.000 0.276 104 G C -0.299 174.034 174.900 -0.944 0.000 1.346 104 G CA -0.118 44.069 45.100 -1.521 0.000 1.034 104 G HN 0.677 nan 8.290 nan 0.000 0.512 105 N N -3.140 115.171 118.700 -0.648 0.000 2.357 105 N HA 0.516 5.254 4.740 -0.002 0.000 0.284 105 N C -1.915 173.775 175.510 0.299 0.000 1.236 105 N CA -0.855 52.120 53.050 -0.125 0.000 0.774 105 N CB 1.693 39.977 38.487 -0.337 0.000 1.534 105 N HN 0.330 nan 8.380 nan 0.000 0.478 106 Y N -0.263 120.126 120.300 0.148 0.000 2.393 106 Y HA 0.563 5.112 4.550 -0.002 0.000 0.341 106 Y C -0.498 175.375 175.900 -0.045 0.000 0.988 106 Y CA -1.080 57.101 58.100 0.134 0.000 1.078 106 Y CB 1.941 40.505 38.460 0.173 0.000 1.203 106 Y HN 0.546 nan 8.280 nan 0.000 0.453 107 K N 1.580 122.065 120.400 0.142 0.000 2.323 107 K HA 0.645 4.964 4.320 -0.002 0.000 0.259 107 K C -0.619 176.003 176.600 0.036 0.000 0.947 107 K CA -0.492 55.819 56.287 0.040 0.000 0.819 107 K CB 1.396 33.905 32.500 0.015 0.000 1.109 107 K HN 0.706 nan 8.250 nan 0.000 0.429 108 T N -0.083 114.494 114.554 0.040 0.000 2.907 108 T HA 0.635 4.984 4.350 -0.002 0.000 0.292 108 T C -0.860 173.874 174.700 0.057 0.000 1.043 108 T CA -1.051 61.072 62.100 0.038 0.000 1.003 108 T CB 1.689 70.590 68.868 0.055 0.000 1.084 108 T HN 0.458 nan 8.240 nan 0.000 0.483 109 R N 0.855 121.387 120.500 0.054 0.000 2.533 109 R HA 0.708 5.047 4.340 -0.002 0.000 0.288 109 R C -1.722 174.626 176.300 0.080 0.000 1.039 109 R CA -0.579 55.564 56.100 0.071 0.000 0.909 109 R CB 1.682 32.014 30.300 0.054 0.000 1.195 109 R HN 1.074 nan 8.270 nan 0.000 0.438 110 A N 3.311 126.197 122.820 0.111 0.000 2.556 110 A HA 0.568 4.887 4.320 -0.002 0.000 0.294 110 A C -1.477 176.174 177.584 0.112 0.000 1.091 110 A CA -0.738 51.365 52.037 0.110 0.000 0.704 110 A CB 2.032 21.113 19.000 0.136 0.000 1.300 110 A HN 0.737 nan 8.150 nan 0.000 0.406 111 E N -0.021 120.222 120.200 0.073 0.000 2.199 111 E HA 0.483 4.831 4.350 -0.002 0.000 0.265 111 E C -1.465 175.118 176.600 -0.029 0.000 0.882 111 E CA -0.632 55.791 56.400 0.037 0.000 0.759 111 E CB 2.358 32.076 29.700 0.030 0.000 1.148 111 E HN 0.649 nan 8.360 nan 0.000 0.412 112 V N 3.762 123.583 119.914 -0.154 0.000 2.487 112 V HA 0.759 4.878 4.120 -0.002 0.000 0.298 112 V C -1.114 174.787 176.094 -0.322 0.000 1.028 112 V CA -0.117 62.020 62.300 -0.271 0.000 0.860 112 V CB 0.889 32.539 31.823 -0.288 0.000 0.991 112 V HN 0.796 nan 8.190 nan 0.000 0.427 113 K N 4.482 124.754 120.400 -0.214 0.000 2.680 113 K HA 0.517 4.836 4.320 -0.002 0.000 0.295 113 K C -1.781 174.714 176.600 -0.175 0.000 1.052 113 K CA -0.910 55.290 56.287 -0.144 0.000 0.863 113 K CB 0.937 33.413 32.500 -0.040 0.000 1.549 113 K HN 0.388 nan 8.250 nan 0.000 0.391 114 F N 1.193 121.124 119.950 -0.031 0.000 2.385 114 F HA 0.347 4.872 4.527 -0.003 0.000 0.336 114 F C 0.105 175.891 175.800 -0.022 0.000 1.100 114 F CA 0.033 58.015 58.000 -0.030 0.000 1.116 114 F CB 1.437 40.401 39.000 -0.060 0.000 1.166 114 F HN 0.354 nan 8.300 nan 0.000 0.511 115 E N 2.439 122.751 120.200 0.187 0.000 2.437 115 E HA 0.384 4.732 4.350 -0.002 0.000 0.238 115 E C 0.585 177.259 176.600 0.122 0.000 0.969 115 E CA 0.063 56.528 56.400 0.109 0.000 0.759 115 E CB 1.097 30.829 29.700 0.055 0.000 1.283 115 E HN 0.802 nan 8.360 nan 0.000 0.416 116 G N 4.575 113.436 108.800 0.101 0.000 2.543 116 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.286 116 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.286 116 G C 0.383 175.343 174.900 0.100 0.000 1.153 116 G CA 0.558 45.695 45.100 0.062 0.000 0.968 116 G HN 0.556 nan 8.290 nan 0.000 0.544 117 D N 0.154 120.615 120.400 0.102 0.000 2.402 117 D HA 0.363 5.001 4.640 -0.002 0.000 0.216 117 D C 0.800 177.275 176.300 0.290 0.000 1.128 117 D CA 0.882 54.968 54.000 0.144 0.000 0.833 117 D CB 0.078 40.891 40.800 0.021 0.000 0.971 117 D HN 0.499 nan 8.370 nan 0.000 0.503 118 T N 1.478 116.176 114.554 0.240 0.000 2.795 118 T HA 0.283 4.631 4.350 -0.002 0.000 0.282 118 T C -0.329 174.357 174.700 -0.024 0.000 0.980 118 T CA -0.818 61.353 62.100 0.118 0.000 1.012 118 T CB 1.666 70.563 68.868 0.048 0.000 0.936 118 T HN 0.077 nan 8.240 nan 0.000 0.457 119 L N 5.203 126.313 121.223 -0.188 0.000 2.281 119 L HA 0.536 4.875 4.340 -0.002 0.000 0.285 119 L C -0.883 175.886 176.870 -0.168 0.000 1.074 119 L CA -0.232 54.329 54.840 -0.464 0.000 0.817 119 L CB 0.620 42.490 42.059 -0.316 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.359 125.172 119.914 -0.167 0.000 2.555 120 V HA 0.408 4.526 4.120 -0.002 0.000 0.302 120 V C -0.168 175.901 176.094 -0.043 0.000 1.038 120 V CA -0.844 61.417 62.300 -0.065 0.000 0.887 120 V CB 1.926 33.725 31.823 -0.040 0.000 0.991 120 V HN 0.807 nan 8.190 nan 0.000 0.434 121 N N 3.118 121.829 118.700 0.018 0.000 2.569 121 N HA 0.340 5.079 4.740 -0.002 0.000 0.254 121 N C -0.789 174.770 175.510 0.082 0.000 1.004 121 N CA -0.442 52.644 53.050 0.059 0.000 0.904 121 N CB 1.247 39.809 38.487 0.126 0.000 1.165 121 N HN 0.423 nan 8.380 nan 0.000 0.513 122 R N 2.920 123.457 120.500 0.063 0.000 2.295 122 R HA 0.632 4.971 4.340 -0.002 0.000 0.324 122 R C -0.249 176.098 176.300 0.077 0.000 0.968 122 R CA -0.528 55.612 56.100 0.067 0.000 0.837 122 R CB 0.112 30.437 30.300 0.041 0.000 1.133 122 R HN 0.559 nan 8.270 nan 0.000 0.450 123 I N -0.231 120.392 120.570 0.087 0.000 2.689 123 I HA 0.431 4.599 4.170 -0.002 0.000 0.299 123 I C 0.067 176.199 176.117 0.025 0.000 1.059 123 I CA -0.845 60.499 61.300 0.074 0.000 1.055 123 I CB 2.747 40.814 38.000 0.111 0.000 1.243 123 I HN 0.359 nan 8.210 nan 0.000 0.425 124 E N 4.710 124.913 120.200 0.004 0.000 2.165 124 E HA 0.646 4.995 4.350 -0.002 0.000 0.266 124 E C -1.356 175.209 176.600 -0.058 0.000 0.889 124 E CA -0.680 55.697 56.400 -0.039 0.000 0.756 124 E CB 2.189 31.875 29.700 -0.023 0.000 1.131 124 E HN 0.524 nan 8.360 nan 0.000 0.411 125 L N 3.215 124.362 121.223 -0.126 0.000 2.385 125 L HA 0.729 5.068 4.340 -0.002 0.000 0.273 125 L C -0.797 175.978 176.870 -0.159 0.000 0.990 125 L CA -0.597 54.150 54.840 -0.155 0.000 0.821 125 L CB 1.676 43.583 42.059 -0.253 0.000 1.279 125 L HN 0.404 nan 8.230 nan 0.000 0.412 126 K N 3.221 123.571 120.400 -0.083 0.000 2.463 126 K HA 0.735 5.054 4.320 -0.002 0.000 0.255 126 K C -0.767 175.882 176.600 0.082 0.000 0.942 126 K CA -0.365 55.910 56.287 -0.021 0.000 0.814 126 K CB 1.935 34.437 32.500 0.004 0.000 1.122 126 K HN 0.684 nan 8.250 nan 0.000 0.425 127 G N 4.899 113.789 108.800 0.150 0.000 2.416 127 G HA2 0.659 4.618 3.960 -0.002 0.000 0.324 127 G HA3 0.659 4.618 3.960 -0.002 0.000 0.324 127 G C -0.753 174.429 174.900 0.469 0.000 1.194 127 G CA -0.746 44.639 45.100 0.474 0.000 0.922 127 G HN 0.709 nan 8.290 nan 0.000 0.467 128 I N -1.241 119.605 120.570 0.460 0.000 3.074 128 I HA 0.661 4.830 4.170 -0.002 0.000 0.310 128 I C -0.649 175.475 176.117 0.012 0.000 1.153 128 I CA -1.041 60.405 61.300 0.244 0.000 0.993 128 I CB 2.665 40.733 38.000 0.114 0.000 1.237 128 I HN 0.421 nan 8.210 nan 0.000 0.443 129 D N 1.451 121.864 120.400 0.022 0.000 2.870 129 D HA -0.187 4.452 4.640 -0.002 0.000 0.228 129 D C -0.752 175.419 176.300 -0.215 0.000 1.147 129 D CA 1.093 55.039 54.000 -0.089 0.000 0.757 129 D CB -1.196 39.528 40.800 -0.127 0.000 1.091 129 D HN 0.429 nan 8.370 nan 0.000 0.429 130 F N 0.763 120.721 119.950 0.013 0.000 2.389 130 F HA 0.246 4.772 4.527 -0.002 0.000 0.337 130 F C 1.618 177.406 175.800 -0.021 0.000 1.112 130 F CA -0.174 57.809 58.000 -0.027 0.000 1.192 130 F CB 0.758 39.722 39.000 -0.061 0.000 1.185 130 F HN -0.399 nan 8.300 nan 0.000 0.552 131 K N 1.824 122.293 120.400 0.115 0.000 2.297 131 K HA 0.251 4.569 4.320 -0.002 0.000 0.286 131 K C 1.101 177.741 176.600 0.068 0.000 1.053 131 K CA 0.289 56.615 56.287 0.065 0.000 0.940 131 K CB 1.048 33.565 32.500 0.029 0.000 1.019 131 K HN 0.821 nan 8.250 nan 0.000 0.475 132 E N 1.922 122.157 120.200 0.059 0.000 2.160 132 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 132 E C 1.051 177.665 176.600 0.023 0.000 0.991 132 E CA 2.065 58.492 56.400 0.046 0.000 0.810 132 E CB -0.666 29.066 29.700 0.053 0.000 0.742 132 E HN 0.773 nan 8.360 nan 0.000 0.466 133 D N -2.523 117.890 120.400 0.021 0.000 2.463 133 D HA 0.454 5.093 4.640 -0.002 0.000 0.224 133 D C 0.935 177.239 176.300 0.008 0.000 1.174 133 D CA 0.180 54.188 54.000 0.013 0.000 0.829 133 D CB 0.277 41.086 40.800 0.015 0.000 0.993 133 D HN 0.614 nan 8.370 nan 0.000 0.497 134 G N -0.046 108.757 108.800 0.005 0.000 2.563 134 G HA2 0.159 4.118 3.960 -0.002 0.000 0.283 134 G HA3 0.159 4.118 3.960 -0.002 0.000 0.283 134 G C 0.865 175.749 174.900 -0.026 0.000 1.309 134 G CA -0.518 44.583 45.100 0.002 0.000 1.022 134 G HN 0.137 nan 8.290 nan 0.000 0.501 135 N N -0.818 117.865 118.700 -0.028 0.000 2.309 135 N HA -0.073 4.666 4.740 -0.002 0.000 0.182 135 N C 2.115 177.536 175.510 -0.148 0.000 1.018 135 N CA 0.631 53.650 53.050 -0.053 0.000 0.876 135 N CB -0.024 38.454 38.487 -0.016 0.000 0.972 135 N HN 0.402 nan 8.380 nan 0.000 0.434 136 I N 0.868 121.317 120.570 -0.203 0.000 2.185 136 I HA -0.128 4.041 4.170 -0.002 0.000 0.235 136 I C 2.207 178.035 176.117 -0.483 0.000 1.069 136 I CA 0.643 61.706 61.300 -0.393 0.000 1.354 136 I CB -0.373 37.326 38.000 -0.503 0.000 1.093 136 I HN -0.039 nan 8.210 nan 0.000 0.411 137 L N 0.328 121.359 121.223 -0.320 0.000 2.191 137 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 137 L C 2.301 179.063 176.870 -0.180 0.000 1.103 137 L CA 1.327 55.998 54.840 -0.282 0.000 0.769 137 L CB -0.972 41.013 42.059 -0.122 0.000 0.908 137 L HN 0.432 nan 8.230 nan 0.000 0.438 138 G N -2.818 105.905 108.800 -0.128 0.000 2.744 138 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.211 138 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.211 138 G C 0.393 175.320 174.900 0.045 0.000 1.143 138 G CA -0.174 44.915 45.100 -0.019 0.000 0.788 138 G HN 0.581 nan 8.290 nan 0.000 0.534 139 H N -0.685 118.324 119.070 -0.100 0.000 2.748 139 H HA -0.114 4.441 4.556 -0.002 0.000 0.322 139 H C 0.786 176.091 175.328 -0.039 0.000 1.208 139 H CA 1.294 57.293 56.048 -0.083 0.000 1.151 139 H CB -1.248 28.463 29.762 -0.085 0.000 1.505 139 H HN 0.486 nan 8.280 nan 0.000 0.429 140 K N 0.494 120.900 120.400 0.011 0.000 2.358 140 K HA 0.275 4.593 4.320 -0.002 0.000 0.197 140 K C 0.845 177.469 176.600 0.040 0.000 1.025 140 K CA -0.017 56.289 56.287 0.032 0.000 1.104 140 K CB 0.912 33.423 32.500 0.018 0.000 0.855 140 K HN 0.171 nan 8.250 nan 0.000 0.531 141 L N 1.875 123.117 121.223 0.032 0.000 2.349 141 L HA 0.195 4.533 4.340 -0.002 0.000 0.275 141 L C 0.418 177.359 176.870 0.118 0.000 1.115 141 L CA -0.419 54.457 54.840 0.060 0.000 0.820 141 L CB 0.729 42.794 42.059 0.010 0.000 1.135 141 L HN 0.108 nan 8.230 nan 0.000 0.445 142 E N 0.776 121.053 120.200 0.129 0.000 2.392 142 E HA -0.023 4.326 4.350 -0.002 0.000 0.259 142 E C -0.995 175.742 176.600 0.228 0.000 1.108 142 E CA -0.228 56.269 56.400 0.162 0.000 0.916 142 E CB 0.684 30.461 29.700 0.128 0.000 0.989 142 E HN 0.354 nan 8.360 nan 0.000 0.432 143 Y N 3.971 124.337 120.300 0.111 0.000 2.736 143 Y HA 0.119 4.668 4.550 -0.002 0.000 0.339 143 Y C -0.823 175.160 175.900 0.139 0.000 1.301 143 Y CA -0.259 57.919 58.100 0.130 0.000 1.676 143 Y CB -0.859 37.657 38.460 0.095 0.000 1.725 143 Y HN 0.483 nan 8.280 nan 0.000 0.466 144 N N 0.560 119.269 118.700 0.015 0.000 3.277 144 N HA 0.397 5.135 4.740 -0.002 0.000 0.278 144 N C -2.352 173.265 175.510 0.178 0.000 1.544 144 N CA -0.985 52.085 53.050 0.035 0.000 0.869 144 N CB 1.348 39.880 38.487 0.074 0.000 1.584 144 N HN 0.084 nan 8.380 nan 0.000 0.564 145 Y N -0.879 119.426 120.300 0.009 0.000 2.552 145 Y HA 0.498 5.047 4.550 -0.002 0.000 0.337 145 Y C -1.225 174.693 175.900 0.030 0.000 1.094 145 Y CA -0.744 57.393 58.100 0.062 0.000 1.028 145 Y CB 1.806 40.301 38.460 0.059 0.000 1.321 145 Y HN 0.629 nan 8.280 nan 0.000 0.456 146 N N 0.646 119.260 118.700 -0.143 0.000 2.491 146 N HA 0.448 5.187 4.740 -0.002 0.000 0.279 146 N C -1.178 174.142 175.510 -0.316 0.000 1.236 146 N CA -0.538 52.378 53.050 -0.223 0.000 0.982 146 N CB 1.389 39.654 38.487 -0.370 0.000 1.194 146 N HN 0.465 nan 8.380 nan 0.000 0.582 147 S N -0.597 114.837 115.700 -0.444 0.000 2.541 147 S HA 0.487 4.956 4.470 -0.002 0.000 0.283 147 S C -0.782 173.430 174.600 -0.647 0.000 1.196 147 S CA -0.471 57.523 58.200 -0.343 0.000 1.062 147 S CB 0.523 63.633 63.200 -0.150 0.000 1.009 147 S HN 0.459 nan 8.310 nan 0.000 0.502 148 H N 0.531 119.573 119.070 -0.045 0.000 2.960 148 H HA 0.476 5.031 4.556 -0.002 0.000 0.338 148 H C -0.941 174.296 175.328 -0.152 0.000 1.261 148 H CA -0.901 55.090 56.048 -0.095 0.000 1.136 148 H CB 1.153 30.850 29.762 -0.109 0.000 1.875 148 H HN 0.535 nan 8.280 nan 0.000 0.550 149 N N -0.050 118.600 118.700 -0.084 0.000 2.342 149 N HA 0.493 5.232 4.740 -0.002 0.000 0.293 149 N C -1.541 173.642 175.510 -0.545 0.000 1.026 149 N CA -0.610 52.240 53.050 -0.333 0.000 0.857 149 N CB 2.353 40.499 38.487 -0.567 0.000 1.256 149 N HN 0.088 nan 8.380 nan 0.000 0.484 150 V N 3.159 122.732 119.914 -0.568 0.000 2.357 150 V HA 0.296 4.415 4.120 -0.002 0.000 0.284 150 V C -0.964 174.865 176.094 -0.441 0.000 1.018 150 V CA -0.664 61.299 62.300 -0.562 0.000 0.841 150 V CB 0.026 31.446 31.823 -0.673 0.000 0.991 150 V HN 0.578 nan 8.190 nan 0.000 0.437 151 Y N 5.126 125.456 120.300 0.051 0.000 2.327 151 Y HA 0.611 5.160 4.550 -0.002 0.000 0.336 151 Y C 0.314 176.218 175.900 0.007 0.000 1.035 151 Y CA -0.564 57.559 58.100 0.038 0.000 1.165 151 Y CB 0.930 39.406 38.460 0.027 0.000 1.181 151 Y HN 0.431 nan 8.280 nan 0.000 0.494 152 I N 4.508 125.100 120.570 0.036 0.000 2.465 152 I HA 0.573 4.742 4.170 -0.002 0.000 0.291 152 I C -0.774 175.324 176.117 -0.031 0.000 1.014 152 I CA -0.622 60.644 61.300 -0.056 0.000 1.093 152 I CB 1.472 39.318 38.000 -0.258 0.000 1.267 152 I HN 0.430 nan 8.210 nan 0.000 0.431 153 M N 3.423 123.021 119.600 -0.004 0.000 2.501 153 M HA 0.721 5.200 4.480 -0.002 0.000 0.293 153 M C -0.210 176.072 176.300 -0.030 0.000 1.192 153 M CA -0.999 54.308 55.300 0.012 0.000 0.886 153 M CB 1.358 33.975 32.600 0.029 0.000 1.710 153 M HN 0.667 nan 8.290 nan 0.000 0.457 154 A N 0.043 122.857 122.820 -0.010 0.000 2.388 154 A HA 0.585 4.904 4.320 -0.002 0.000 0.257 154 A C -0.123 177.430 177.584 -0.051 0.000 1.095 154 A CA -0.048 51.960 52.037 -0.048 0.000 0.791 154 A CB 0.074 19.074 19.000 -0.001 0.000 1.029 154 A HN 0.967 nan 8.150 nan 0.000 0.489 155 D N 1.826 122.174 120.400 -0.087 0.000 2.434 155 D HA 0.428 5.067 4.640 -0.002 0.000 0.275 155 D C 1.204 177.479 176.300 -0.040 0.000 1.172 155 D CA 0.232 54.198 54.000 -0.056 0.000 0.916 155 D CB 0.666 41.426 40.800 -0.066 0.000 1.041 155 D HN 0.563 nan 8.370 nan 0.000 0.501 156 K N 1.554 121.944 120.400 -0.016 0.000 2.211 156 K HA -0.184 4.135 4.320 -0.002 0.000 0.204 156 K C 1.987 178.590 176.600 0.004 0.000 1.047 156 K CA 2.242 58.528 56.287 -0.001 0.000 0.935 156 K CB -1.238 31.267 32.500 0.008 0.000 0.728 156 K HN 0.522 nan 8.250 nan 0.000 0.452 157 Q N -0.257 119.544 119.800 0.001 0.000 2.050 157 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 157 Q C 2.488 178.495 176.000 0.011 0.000 0.980 157 Q CA 2.549 58.356 55.803 0.007 0.000 0.840 157 Q CB -1.035 nan 28.738 nan 0.000 0.898 157 Q HN 0.858 nan 8.270 nan 0.000 0.424 158 K N 0.057 120.460 120.400 0.005 0.000 2.404 158 K HA 0.270 4.588 4.320 -0.002 0.000 0.194 158 K C 0.842 177.456 176.600 0.023 0.000 1.023 158 K CA 0.723 57.018 56.287 0.014 0.000 1.094 158 K CB -1.023 nan 32.500 nan 0.000 0.841 158 K HN 1.016 nan 8.250 nan 0.000 0.523 159 N N -1.213 117.497 118.700 0.017 0.000 2.735 159 N HA -0.141 4.597 4.740 -0.002 0.000 0.248 159 N C 0.416 175.952 175.510 0.044 0.000 1.083 159 N CA 1.320 54.395 53.050 0.042 0.000 0.703 159 N CB -1.626 36.903 38.487 0.070 0.000 1.005 159 N HN 1.240 nan 8.380 nan 0.000 0.550 160 G N -0.939 107.815 108.800 -0.077 0.000 3.183 160 G HA2 0.820 4.779 3.960 -0.002 0.000 0.247 160 G HA3 0.820 4.779 3.960 -0.002 0.000 0.247 160 G C -0.370 174.251 174.900 -0.464 0.000 1.211 160 G CA -0.222 44.700 45.100 -0.296 0.000 0.835 160 G HN 1.121 nan 8.290 nan 0.000 0.604 161 I N -2.960 117.254 120.570 -0.593 0.000 2.969 161 I HA 0.742 4.911 4.170 -0.002 0.000 0.307 161 I C -1.166 174.812 176.117 -0.232 0.000 1.149 161 I CA -1.181 59.854 61.300 -0.442 0.000 1.008 161 I CB 2.662 40.266 38.000 -0.660 0.000 1.232 161 I HN 0.192 nan 8.210 nan 0.000 0.435 162 K N 2.850 123.183 120.400 -0.113 0.000 2.259 162 K HA 0.798 5.116 4.320 -0.002 0.000 0.252 162 K C -1.460 175.161 176.600 0.036 0.000 0.936 162 K CA -0.896 55.385 56.287 -0.010 0.000 0.810 162 K CB 2.877 35.391 32.500 0.023 0.000 1.143 162 K HN 0.475 nan 8.250 nan 0.000 0.427 163 V N 1.167 121.144 119.914 0.106 0.000 2.709 163 V HA 0.407 4.526 4.120 -0.002 0.000 0.308 163 V C -0.693 175.525 176.094 0.205 0.000 1.062 163 V CA -0.936 61.474 62.300 0.182 0.000 0.901 163 V CB 1.882 33.856 31.823 0.252 0.000 1.003 163 V HN 0.950 nan 8.190 nan 0.000 0.425 164 N N 3.310 122.162 118.700 0.253 0.000 2.277 164 N HA 0.912 5.651 4.740 -0.002 0.000 0.286 164 N C -1.270 174.427 175.510 0.312 0.000 1.140 164 N CA -0.505 52.596 53.050 0.085 0.000 0.799 164 N CB 2.873 41.337 38.487 -0.040 0.000 1.596 164 N HN 1.259 nan 8.380 nan 0.000 0.473 165 F N -2.317 117.573 119.950 -0.100 0.000 2.878 165 F HA 0.632 5.158 4.527 -0.002 0.000 0.322 165 F C -1.822 173.898 175.800 -0.132 0.000 1.154 165 F CA -1.232 56.726 58.000 -0.069 0.000 0.896 165 F CB 0.958 39.883 39.000 -0.124 0.000 1.313 165 F HN 0.695 nan 8.300 nan 0.000 0.451 166 K N 2.360 122.792 120.400 0.053 0.000 2.345 166 K HA 0.674 4.992 4.320 -0.002 0.000 0.255 166 K C -1.443 175.105 176.600 -0.086 0.000 0.934 166 K CA -0.841 55.413 56.287 -0.055 0.000 0.801 166 K CB 2.625 35.110 32.500 -0.025 0.000 1.137 166 K HN 0.444 nan 8.250 nan 0.000 0.424 167 I N 2.594 123.022 120.570 -0.237 0.000 2.437 167 I HA 0.330 4.499 4.170 -0.002 0.000 0.298 167 I C 0.030 175.955 176.117 -0.321 0.000 0.984 167 I CA -0.788 60.195 61.300 -0.528 0.000 1.214 167 I CB 1.494 39.137 38.000 -0.596 0.000 1.365 167 I HN 0.496 nan 8.210 nan 0.000 0.469 168 R N 4.890 125.283 120.500 -0.178 0.000 2.288 168 R HA 0.395 4.733 4.340 -0.002 0.000 0.326 168 R C -0.799 175.364 176.300 -0.229 0.000 0.959 168 R CA -0.626 55.404 56.100 -0.116 0.000 0.834 168 R CB 1.155 31.457 30.300 0.002 0.000 1.157 168 R HN 0.487 nan 8.270 nan 0.000 0.470 169 H N 2.077 121.146 119.070 -0.002 0.000 2.488 169 H HA 0.187 4.742 4.556 -0.002 0.000 0.322 169 H C -0.301 175.036 175.328 0.015 0.000 1.078 169 H CA -0.622 55.420 56.048 -0.009 0.000 1.260 169 H CB 1.281 31.081 29.762 0.063 0.000 1.425 169 H HN 0.517 nan 8.280 nan 0.000 0.471 170 N N 3.092 121.866 118.700 0.123 0.000 2.520 170 N HA 0.170 4.909 4.740 -0.002 0.000 0.273 170 N C -0.102 175.468 175.510 0.100 0.000 1.155 170 N CA -0.260 52.843 53.050 0.088 0.000 0.967 170 N CB 1.198 39.724 38.487 0.064 0.000 1.092 170 N HN 0.361 nan 8.380 nan 0.000 0.457 171 I N 0.739 121.357 120.570 0.079 0.000 2.488 171 I HA 0.004 4.173 4.170 -0.002 0.000 0.299 171 I C 1.779 177.931 176.117 0.059 0.000 0.984 171 I CA -0.483 60.858 61.300 0.068 0.000 1.250 171 I CB 1.583 39.618 38.000 0.058 0.000 1.389 171 I HN 0.584 nan 8.210 nan 0.000 0.488 172 E N 1.296 121.531 120.200 0.058 0.000 2.331 172 E HA -0.241 4.107 4.350 -0.002 0.000 0.199 172 E C 0.776 177.402 176.600 0.042 0.000 1.008 172 E CA 1.351 57.783 56.400 0.053 0.000 0.843 172 E CB -0.863 28.869 29.700 0.053 0.000 0.761 172 E HN 0.864 nan 8.360 nan 0.000 0.507 173 D N -0.974 119.449 120.400 0.037 0.000 2.328 173 D HA 0.253 4.892 4.640 -0.002 0.000 0.221 173 D C 1.555 177.872 176.300 0.029 0.000 1.072 173 D CA 0.470 54.488 54.000 0.030 0.000 0.850 173 D CB 0.056 40.872 40.800 0.027 0.000 0.922 173 D HN 0.576 nan 8.370 nan 0.000 0.516 174 G N -0.722 108.098 108.800 0.033 0.000 2.213 174 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.236 174 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.236 174 G C 0.510 175.427 174.900 0.029 0.000 0.991 174 G CA 0.330 45.447 45.100 0.029 0.000 0.629 174 G HN 0.604 nan 8.290 nan 0.000 0.517 175 S N -1.357 114.362 115.700 0.032 0.000 2.598 175 S HA 0.742 5.211 4.470 -0.002 0.000 0.267 175 S C 0.202 174.827 174.600 0.042 0.000 1.189 175 S CA 0.407 58.627 58.200 0.033 0.000 1.010 175 S CB 1.371 64.590 63.200 0.032 0.000 1.084 175 S HN 0.982 nan 8.310 nan 0.000 0.541 176 V N 1.583 121.524 119.914 0.045 0.000 2.841 176 V HA 0.465 4.584 4.120 -0.002 0.000 0.310 176 V C -1.097 175.044 176.094 0.078 0.000 1.090 176 V CA -0.644 61.691 62.300 0.058 0.000 0.930 176 V CB 1.944 33.790 31.823 0.038 0.000 1.014 176 V HN 0.857 nan 8.190 nan 0.000 0.425 177 Q N 4.100 123.974 119.800 0.124 0.000 2.347 177 Q HA 0.483 4.821 4.340 -0.002 0.000 0.262 177 Q C -1.407 174.699 176.000 0.177 0.000 0.980 177 Q CA -0.241 55.664 55.803 0.171 0.000 0.867 177 Q CB 1.367 30.239 28.738 0.224 0.000 1.242 177 Q HN 0.606 nan 8.270 nan 0.000 0.453 178 L N 2.879 124.168 121.223 0.111 0.000 2.371 178 L HA 0.735 5.074 4.340 -0.002 0.000 0.272 178 L C -0.660 176.215 176.870 0.008 0.000 1.124 178 L CA -0.127 54.737 54.840 0.040 0.000 0.816 178 L CB 1.094 43.160 42.059 0.012 0.000 1.129 178 L HN 0.897 nan 8.230 nan 0.000 0.448 179 A N 4.096 126.851 122.820 -0.108 0.000 2.605 179 A HA 0.312 4.631 4.320 -0.002 0.000 0.293 179 A C -0.543 176.923 177.584 -0.196 0.000 1.216 179 A CA -0.706 51.129 52.037 -0.337 0.000 0.742 179 A CB 0.336 19.052 19.000 -0.474 0.000 1.170 179 A HN 0.676 nan 8.150 nan 0.000 0.443 180 D N 1.899 122.191 120.400 -0.180 0.000 2.343 180 D HA 0.229 4.868 4.640 -0.002 0.000 0.255 180 D C -0.609 175.529 176.300 -0.270 0.000 1.187 180 D CA 0.802 54.719 54.000 -0.138 0.000 0.875 180 D CB 0.596 41.420 40.800 0.039 0.000 1.136 180 D HN 0.570 nan 8.370 nan 0.000 0.469 181 H N 1.786 120.441 119.070 -0.691 0.000 2.459 181 H HA 0.300 4.855 4.556 -0.002 0.000 0.332 181 H C -0.803 174.026 175.328 -0.831 0.000 1.094 181 H CA -0.257 55.321 56.048 -0.783 0.000 1.224 181 H CB 0.641 29.540 29.762 -1.438 0.000 1.449 181 H HN 0.299 nan 8.280 nan 0.000 0.484 182 Y N 1.514 121.757 120.300 -0.095 0.000 2.331 182 Y HA 0.313 4.861 4.550 -0.002 0.000 0.334 182 Y C -0.049 175.865 175.900 0.023 0.000 0.960 182 Y CA -0.642 57.459 58.100 0.000 0.000 1.130 182 Y CB 1.695 40.200 38.460 0.074 0.000 1.164 182 Y HN 0.556 nan 8.280 nan 0.000 0.458 183 Q N 1.891 121.795 119.800 0.174 0.000 2.359 183 Q HA 0.658 4.997 4.340 -0.002 0.000 0.274 183 Q C -1.797 174.286 176.000 0.137 0.000 1.074 183 Q CA -0.704 55.200 55.803 0.168 0.000 0.810 183 Q CB 2.377 31.246 28.738 0.218 0.000 1.342 183 Q HN 0.548 nan 8.270 nan 0.000 0.427 184 Q N 1.892 121.762 119.800 0.117 0.000 2.347 184 Q HA 0.547 4.885 4.340 -0.002 0.000 0.271 184 Q C -1.707 174.337 176.000 0.073 0.000 1.064 184 Q CA -0.751 55.091 55.803 0.066 0.000 0.800 184 Q CB 2.332 31.109 28.738 0.065 0.000 1.304 184 Q HN 0.836 nan 8.270 nan 0.000 0.438 185 N N 0.241 118.935 118.700 -0.010 0.000 2.295 185 N HA 0.731 5.470 4.740 -0.002 0.000 0.293 185 N C -1.184 174.339 175.510 0.021 0.000 1.040 185 N CA -0.554 52.515 53.050 0.033 0.000 0.840 185 N CB 2.324 40.760 38.487 -0.085 0.000 1.468 185 N HN 0.719 nan 8.380 nan 0.000 0.478 186 T N -1.683 112.995 114.554 0.207 0.000 2.909 186 T HA 0.647 4.996 4.350 -0.002 0.000 0.299 186 T C -3.090 171.818 174.700 0.348 0.000 1.073 186 T CA -2.195 60.042 62.100 0.228 0.000 0.999 186 T CB 2.181 71.134 68.868 0.141 0.000 1.098 186 T HN 0.085 nan 8.240 nan 0.000 0.477 187 P HA 0.383 nan 4.420 nan 0.000 0.275 187 P C 0.556 177.962 177.300 0.177 0.000 1.227 187 P CA -0.559 62.694 63.100 0.254 0.000 0.781 187 P CB 0.840 32.645 31.700 0.174 0.000 0.906 188 I N 0.676 121.335 120.570 0.149 0.000 2.400 188 I HA 0.013 4.181 4.170 -0.002 0.000 0.248 188 I C 1.668 177.830 176.117 0.075 0.000 1.109 188 I CA 0.875 62.238 61.300 0.104 0.000 1.425 188 I CB -0.578 37.472 38.000 0.084 0.000 1.094 188 I HN 0.436 nan 8.210 nan 0.000 0.425 189 G N 0.842 109.681 108.800 0.065 0.000 2.621 189 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.271 189 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.271 189 G C 0.483 175.411 174.900 0.046 0.000 1.236 189 G CA 0.137 45.265 45.100 0.046 0.000 0.958 189 G HN 0.411 nan 8.290 nan 0.000 0.512 190 D N -0.957 119.464 120.400 0.034 0.000 2.389 190 D HA 0.080 4.719 4.640 -0.002 0.000 0.206 190 D C 1.283 177.599 176.300 0.026 0.000 1.055 190 D CA 0.246 54.265 54.000 0.032 0.000 0.856 190 D CB -0.210 40.605 40.800 0.026 0.000 0.957 190 D HN 0.470 nan 8.370 nan 0.000 0.509 191 G N 1.944 110.756 108.800 0.020 0.000 2.699 191 G HA2 0.297 4.256 3.960 -0.002 0.000 0.246 191 G HA3 0.297 4.256 3.960 -0.002 0.000 0.246 191 G C -2.249 172.658 174.900 0.011 0.000 1.219 191 G CA -0.620 44.486 45.100 0.010 0.000 0.866 191 G HN 0.102 nan 8.290 nan 0.000 0.572 192 P HA 0.364 nan 4.420 nan 0.000 0.275 192 P C -0.162 177.131 177.300 -0.012 0.000 1.227 192 P CA -0.334 62.768 63.100 0.003 0.000 0.781 192 P CB 1.366 33.064 31.700 -0.003 0.000 0.906 193 V N -0.011 119.905 119.914 0.003 0.000 3.074 193 V HA 0.527 4.645 4.120 -0.002 0.000 0.314 193 V C -0.680 175.426 176.094 0.020 0.000 1.117 193 V CA -1.257 61.030 62.300 -0.022 0.000 1.014 193 V CB 1.876 33.695 31.823 -0.006 0.000 1.057 193 V HN 0.116 nan 8.190 nan 0.000 0.438 194 L N 2.897 124.120 121.223 0.001 0.000 2.281 194 L HA 0.517 4.856 4.340 -0.002 0.000 0.285 194 L C -0.159 176.784 176.870 0.120 0.000 1.074 194 L CA -0.170 54.679 54.840 0.015 0.000 0.817 194 L CB 0.561 42.582 42.059 -0.063 0.000 1.168 194 L HN 0.582 nan 8.230 nan 0.000 0.434 195 L N 6.969 128.241 121.223 0.083 0.000 2.265 195 L HA 0.480 4.819 4.340 -0.002 0.000 0.289 195 L C -1.881 175.052 176.870 0.105 0.000 1.033 195 L CA -1.607 53.283 54.840 0.084 0.000 0.814 195 L CB 1.393 43.484 42.059 0.052 0.000 1.203 195 L HN 0.463 nan 8.230 nan 0.000 0.423 196 P HA 0.321 nan 4.420 nan 0.000 0.280 196 P C -1.162 176.329 177.300 0.317 0.000 1.272 196 P CA -0.634 62.689 63.100 0.371 0.000 0.819 196 P CB 1.292 33.241 31.700 0.416 0.000 1.122 197 D N -0.084 120.526 120.400 0.350 0.000 2.387 197 D HA 0.196 4.834 4.640 -0.002 0.000 0.251 197 D C 0.098 176.497 176.300 0.165 0.000 1.141 197 D CA -0.146 53.941 54.000 0.144 0.000 0.987 197 D CB 0.102 40.928 40.800 0.043 0.000 1.116 197 D HN 0.223 nan 8.370 nan 0.000 0.491 198 N N 1.556 120.332 118.700 0.127 0.000 2.412 198 N HA 0.085 4.824 4.740 -0.002 0.000 0.254 198 N C 0.136 175.776 175.510 0.217 0.000 1.232 198 N CA 0.474 53.613 53.050 0.149 0.000 0.880 198 N CB 0.192 38.742 38.487 0.106 0.000 1.076 198 N HN 0.479 nan 8.380 nan 0.000 0.458 199 H N -0.866 118.258 119.070 0.089 0.000 2.883 199 H HA 0.413 4.967 4.556 -0.002 0.000 0.277 199 H C -1.345 174.095 175.328 0.188 0.000 1.451 199 H CA -0.860 55.230 56.048 0.069 0.000 1.157 199 H CB 0.722 30.411 29.762 -0.123 0.000 1.851 199 H HN 0.545 nan 8.280 nan 0.000 0.566 200 Y N -0.461 119.789 120.300 -0.084 0.000 2.655 200 Y HA 0.704 5.253 4.550 -0.002 0.000 0.336 200 Y C -1.866 173.918 175.900 -0.194 0.000 1.154 200 Y CA -1.421 56.528 58.100 -0.252 0.000 1.055 200 Y CB 1.501 39.730 38.460 -0.386 0.000 1.295 200 Y HN 0.532 nan 8.280 nan 0.000 0.465 201 L N 2.479 123.606 121.223 -0.161 0.000 2.329 201 L HA 0.610 4.949 4.340 -0.002 0.000 0.279 201 L C -0.251 176.581 176.870 -0.063 0.000 1.014 201 L CA -1.022 53.709 54.840 -0.181 0.000 0.814 201 L CB 2.028 43.981 42.059 -0.177 0.000 1.257 201 L HN 0.791 nan 8.230 nan 0.000 0.424 202 S N 1.572 117.240 115.700 -0.054 0.000 2.433 202 S HA 0.630 5.098 4.470 -0.002 0.000 0.310 202 S C -0.243 174.352 174.600 -0.009 0.000 1.097 202 S CA -0.483 57.726 58.200 0.014 0.000 1.103 202 S CB 0.832 64.066 63.200 0.057 0.000 0.992 202 S HN 0.706 nan 8.310 nan 0.000 0.469 203 T N 2.039 116.592 114.554 -0.001 0.000 2.912 203 T HA 0.739 5.087 4.350 -0.002 0.000 0.288 203 T C -0.963 173.780 174.700 0.071 0.000 1.030 203 T CA -0.826 61.295 62.100 0.036 0.000 1.020 203 T CB 1.556 70.445 68.868 0.035 0.000 1.056 203 T HN 0.779 nan 8.240 nan 0.000 0.480 204 Q N 0.682 120.551 119.800 0.115 0.000 2.284 204 Q HA 0.660 4.999 4.340 -0.002 0.000 0.269 204 Q C -1.833 174.259 176.000 0.153 0.000 1.026 204 Q CA -0.907 54.977 55.803 0.135 0.000 0.831 204 Q CB 2.019 30.829 28.738 0.120 0.000 1.322 204 Q HN 0.654 nan 8.270 nan 0.000 0.419 205 S N 0.854 116.643 115.700 0.147 0.000 2.546 205 S HA 0.917 5.385 4.470 -0.002 0.000 0.274 205 S C -1.381 173.268 174.600 0.082 0.000 1.121 205 S CA -0.594 57.648 58.200 0.069 0.000 0.887 205 S CB 1.920 65.071 63.200 -0.081 0.000 1.094 205 S HN 0.857 nan 8.310 nan 0.000 0.474 206 A N 2.544 125.384 122.820 0.034 0.000 2.356 206 A HA 0.801 5.120 4.320 -0.002 0.000 0.310 206 A C -0.981 176.587 177.584 -0.027 0.000 1.075 206 A CA -0.681 51.374 52.037 0.030 0.000 0.746 206 A CB 0.593 19.626 19.000 0.055 0.000 1.221 206 A HN 0.765 nan 8.150 nan 0.000 0.443 207 L N 2.396 123.576 121.223 -0.072 0.000 2.317 207 L HA 0.722 5.061 4.340 -0.002 0.000 0.281 207 L C 0.409 177.272 176.870 -0.012 0.000 1.024 207 L CA -0.417 54.322 54.840 -0.168 0.000 0.810 207 L CB 1.734 43.431 42.059 -0.603 0.000 1.240 207 L HN 0.907 nan 8.230 nan 0.000 0.427 208 S N 1.716 117.476 115.700 0.100 0.000 2.720 208 S HA 0.757 5.226 4.470 -0.002 0.000 0.287 208 S C -1.031 173.683 174.600 0.190 0.000 1.168 208 S CA -1.038 57.276 58.200 0.190 0.000 0.832 208 S CB 2.646 65.903 63.200 0.095 0.000 1.166 208 S HN 0.447 nan 8.310 nan 0.000 0.493 209 K N 0.298 120.768 120.400 0.116 0.000 2.328 209 K HA 0.565 4.884 4.320 -0.002 0.000 0.246 209 K C -1.882 174.836 176.600 0.197 0.000 0.955 209 K CA -0.484 55.847 56.287 0.073 0.000 0.817 209 K CB 1.619 34.080 32.500 -0.065 0.000 1.208 209 K HN 0.677 nan 8.250 nan 0.000 0.432 210 D N 3.484 124.153 120.400 0.449 0.000 2.428 210 D HA 0.199 4.837 4.640 -0.002 0.000 0.221 210 D C -1.676 174.658 176.300 0.057 0.000 1.123 210 D CA -2.419 51.652 54.000 0.118 0.000 0.869 210 D CB 1.238 41.984 40.800 -0.090 0.000 1.032 210 D HN 0.175 nan 8.370 nan 0.000 0.506 211 P HA -0.189 nan 4.420 nan 0.000 0.218 211 P C 0.641 177.938 177.300 -0.006 0.000 1.152 211 P CA 1.026 64.138 63.100 0.020 0.000 0.857 211 P CB 0.139 31.845 31.700 0.009 0.000 0.787 212 N N -1.016 117.664 118.700 -0.034 0.000 2.336 212 N HA 0.014 4.753 4.740 -0.002 0.000 0.189 212 N C 0.431 175.891 175.510 -0.083 0.000 1.113 212 N CA 0.010 53.031 53.050 -0.049 0.000 0.858 212 N CB -0.338 38.119 38.487 -0.049 0.000 0.970 212 N HN 0.356 nan 8.380 nan 0.000 0.471 213 E N 0.976 121.097 120.200 -0.131 0.000 2.174 213 E HA 0.249 4.598 4.350 -0.002 0.000 0.282 213 E C 0.491 177.026 176.600 -0.108 0.000 0.992 213 E CA -0.350 55.913 56.400 -0.227 0.000 0.803 213 E CB 0.685 30.010 29.700 -0.624 0.000 1.090 213 E HN -0.085 nan 8.360 nan 0.000 0.396 214 K N 3.415 123.778 120.400 -0.063 0.000 2.354 214 K HA 0.197 4.516 4.320 -0.002 0.000 0.194 214 K C 0.224 176.852 176.600 0.046 0.000 1.038 214 K CA 0.064 56.354 56.287 0.005 0.000 1.052 214 K CB 0.349 32.850 32.500 0.002 0.000 0.861 214 K HN 0.406 nan 8.250 nan 0.000 0.535 215 R N 1.445 121.965 120.500 0.032 0.000 2.649 215 R HA 0.068 4.407 4.340 -0.002 0.000 0.270 215 R C -0.018 176.425 176.300 0.238 0.000 1.105 215 R CA -0.480 55.682 56.100 0.103 0.000 1.193 215 R CB 0.262 30.611 30.300 0.080 0.000 1.120 215 R HN -0.094 nan 8.270 nan 0.000 0.561 216 D N 1.458 122.018 120.400 0.267 0.000 2.371 216 D HA 0.035 4.673 4.640 -0.002 0.000 0.256 216 D C -0.524 176.104 176.300 0.545 0.000 1.193 216 D CA 0.548 54.776 54.000 0.380 0.000 0.881 216 D CB 0.351 41.351 40.800 0.332 0.000 1.143 216 D HN 0.533 nan 8.370 nan 0.000 0.473 217 H N 1.460 120.622 119.070 0.153 0.000 2.918 217 H HA 0.513 5.068 4.556 -0.002 0.000 0.303 217 H C -1.646 173.146 175.328 -0.895 0.000 1.380 217 H CA -1.108 54.781 56.048 -0.264 0.000 1.134 217 H CB 0.831 30.514 29.762 -0.132 0.000 1.842 217 H HN 0.433 nan 8.280 nan 0.000 0.533 218 M N 1.877 120.907 119.600 -0.950 0.000 2.371 218 M HA 0.488 4.967 4.480 -0.002 0.000 0.287 218 M C -2.130 174.110 176.300 -0.100 0.000 1.149 218 M CA -0.752 54.145 55.300 -0.671 0.000 0.929 218 M CB 2.284 34.391 32.600 -0.822 0.000 1.683 218 M HN 0.362 nan 8.290 nan 0.000 0.470 219 V N 4.972 124.884 119.914 -0.003 0.000 2.435 219 V HA 0.650 4.769 4.120 -0.002 0.000 0.290 219 V C -0.984 175.128 176.094 0.031 0.000 1.030 219 V CA -0.684 61.636 62.300 0.033 0.000 0.881 219 V CB 1.559 33.409 31.823 0.046 0.000 0.983 219 V HN 0.793 nan 8.190 nan 0.000 0.445 220 L N 6.092 127.334 121.223 0.031 0.000 2.410 220 L HA 0.791 5.129 4.340 -0.002 0.000 0.270 220 L C -1.279 175.562 176.870 -0.049 0.000 0.983 220 L CA -0.439 54.413 54.840 0.021 0.000 0.822 220 L CB 1.816 43.967 42.059 0.154 0.000 1.285 220 L HN 0.630 nan 8.230 nan 0.000 0.409 221 L N 4.353 125.530 121.223 -0.076 0.000 2.356 221 L HA 0.733 5.071 4.340 -0.002 0.000 0.277 221 L C -1.114 175.649 176.870 -0.178 0.000 0.996 221 L CA 0.188 54.938 54.840 -0.151 0.000 0.822 221 L CB 1.601 43.597 42.059 -0.105 0.000 1.256 221 L HN 0.828 nan 8.230 nan 0.000 0.413 222 E N 3.851 123.858 120.200 -0.323 0.000 2.343 222 E HA 0.513 4.861 4.350 -0.002 0.000 0.278 222 E C -2.008 174.339 176.600 -0.422 0.000 0.910 222 E CA -0.601 55.658 56.400 -0.235 0.000 0.757 222 E CB 1.527 31.153 29.700 -0.123 0.000 1.218 222 E HN 0.513 nan 8.360 nan 0.000 0.435 223 F N 2.087 122.044 119.950 0.012 0.000 2.540 223 F HA 0.572 5.098 4.527 -0.002 0.000 0.317 223 F C -0.669 175.136 175.800 0.008 0.000 1.104 223 F CA -0.689 57.324 58.000 0.022 0.000 0.913 223 F CB 2.198 41.213 39.000 0.025 0.000 1.170 223 F HN 0.158 nan 8.300 nan 0.000 0.450 224 V N 1.653 121.680 119.914 0.188 0.000 2.733 224 V HA 0.668 4.787 4.120 -0.002 0.000 0.306 224 V C -0.652 175.465 176.094 0.039 0.000 1.084 224 V CA -0.661 61.684 62.300 0.075 0.000 0.905 224 V CB 2.201 34.033 31.823 0.015 0.000 1.010 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 2.942 117.479 114.554 -0.028 0.000 2.916 225 T HA 0.803 5.152 4.350 -0.002 0.000 0.298 225 T C -0.271 174.290 174.700 -0.232 0.000 1.031 225 T CA 0.130 62.169 62.100 -0.101 0.000 0.993 225 T CB 1.686 70.521 68.868 -0.055 0.000 1.045 225 T HN 1.227 nan 8.240 nan 0.000 0.454 226 A N 2.669 125.253 122.820 -0.394 0.000 2.371 226 A HA 0.905 5.224 4.320 -0.002 0.000 0.257 226 A C 0.537 177.843 177.584 -0.463 0.000 1.089 226 A CA 0.109 51.813 52.037 -0.554 0.000 0.794 226 A CB -0.012 18.302 19.000 -1.144 0.000 1.029 226 A HN 1.717 nan 8.150 nan 0.000 0.488 227 A N -0.319 122.159 122.820 -0.571 0.000 2.506 227 A HA 0.786 5.105 4.320 -0.002 0.000 0.305 227 A C 0.593 177.805 177.584 -0.620 0.000 1.166 227 A CA 0.003 51.707 52.037 -0.555 0.000 0.638 227 A CB -0.102 18.558 19.000 -0.566 0.000 1.336 227 A HN 2.631 nan 8.150 nan 0.000 0.493 228 G N -1.477 107.136 108.800 -0.312 0.000 2.176 228 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.232 228 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.232 228 G C -0.015 174.920 174.900 0.059 0.000 0.986 228 G CA 0.475 45.591 45.100 0.026 0.000 0.643 228 G HN 1.127 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.581 120.570 0.019 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.337 61.300 0.061 0.000 1.566 229 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494