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 1ajq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.546 174.600 -0.090 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 4 S N 2.077 117.716 115.700 -0.102 0.000 2.496 4 S HA -0.024 4.445 4.470 -0.002 0.000 0.224 4 S C 1.898 176.272 174.600 -0.377 0.000 0.996 4 S CA 0.962 59.064 58.200 -0.163 0.000 0.927 4 S CB -0.009 63.147 63.200 -0.074 0.000 0.774 4 S HN 0.912 nan 8.310 nan 0.000 0.524 5 S N 1.142 116.687 115.700 -0.259 0.000 2.478 5 S HA 0.059 4.528 4.470 -0.002 0.000 0.222 5 S C 0.491 174.940 174.600 -0.251 0.000 1.008 5 S CA -0.200 57.844 58.200 -0.260 0.000 0.928 5 S CB -0.241 62.919 63.200 -0.066 0.000 0.781 5 S HN 0.549 nan 8.310 nan 0.000 0.518 6 E N 0.948 121.031 120.200 -0.195 0.000 2.316 6 E HA 0.466 4.815 4.350 -0.002 0.000 0.275 6 E C -1.059 175.487 176.600 -0.091 0.000 1.029 6 E CA -0.453 55.883 56.400 -0.108 0.000 0.871 6 E CB 0.490 30.146 29.700 -0.074 0.000 1.022 6 E HN 0.453 nan 8.360 nan 0.000 0.418 7 I N 4.588 125.130 120.570 -0.047 0.000 2.418 7 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 7 I C -0.213 175.914 176.117 0.015 0.000 1.008 7 I CA -0.714 60.582 61.300 -0.007 0.000 1.104 7 I CB 1.642 39.636 38.000 -0.011 0.000 1.264 7 I HN 0.444 nan 8.210 nan 0.000 0.438 8 K N 7.461 127.900 120.400 0.066 0.000 2.213 8 K HA 0.629 4.948 4.320 -0.002 0.000 0.270 8 K C -1.163 175.528 176.600 0.152 0.000 1.002 8 K CA -0.496 55.844 56.287 0.087 0.000 0.868 8 K CB 1.074 33.616 32.500 0.071 0.000 1.093 8 K HN 0.584 nan 8.250 nan 0.000 0.454 9 I N 4.816 125.452 120.570 0.110 0.000 2.382 9 I HA 0.195 4.364 4.170 -0.002 0.000 0.285 9 I C -0.720 175.470 176.117 0.121 0.000 1.007 9 I CA -1.017 60.351 61.300 0.115 0.000 1.142 9 I CB 1.826 39.877 38.000 0.084 0.000 1.289 9 I HN 0.203 nan 8.210 nan 0.000 0.453 10 V N 6.985 127.004 119.914 0.175 0.000 2.370 10 V HA 0.440 4.559 4.120 -0.002 0.000 0.283 10 V C 0.193 176.367 176.094 0.134 0.000 1.023 10 V CA -0.613 61.772 62.300 0.141 0.000 0.857 10 V CB 1.539 33.465 31.823 0.172 0.000 0.985 10 V HN 0.643 nan 8.190 nan 0.000 0.443 11 R N 2.947 123.497 120.500 0.082 0.000 2.407 11 R HA 0.441 4.779 4.340 -0.002 0.000 0.303 11 R C -0.381 175.963 176.300 0.073 0.000 0.981 11 R CA -0.713 55.433 56.100 0.077 0.000 0.905 11 R CB 1.392 31.710 30.300 0.030 0.000 1.099 11 R HN 0.899 nan 8.270 nan 0.000 0.459 12 D N 1.271 121.735 120.400 0.107 0.000 2.440 12 D HA -0.028 4.611 4.640 -0.002 0.000 0.269 12 D C 0.358 176.681 176.300 0.038 0.000 1.249 12 D CA -0.435 53.616 54.000 0.085 0.000 1.055 12 D CB 0.485 41.367 40.800 0.136 0.000 1.104 12 D HN 0.429 nan 8.370 nan 0.000 0.561 13 E N -1.507 118.697 120.200 0.006 0.000 2.401 13 E HA -0.131 4.218 4.350 -0.002 0.000 0.199 13 E C 0.571 177.003 176.600 -0.280 0.000 1.023 13 E CA 1.068 57.389 56.400 -0.131 0.000 0.859 13 E CB -0.633 28.958 29.700 -0.182 0.000 0.780 13 E HN 0.462 nan 8.360 nan 0.000 0.523 14 Y N -0.442 119.865 120.300 0.011 0.000 2.555 14 Y HA 0.368 4.916 4.550 -0.002 0.000 0.259 14 Y C 1.563 177.461 175.900 -0.003 0.000 1.179 14 Y CA 0.105 58.207 58.100 0.003 0.000 1.230 14 Y CB 0.981 39.443 38.460 0.003 0.000 1.146 14 Y HN 0.158 nan 8.280 nan 0.000 0.526 15 G N 0.532 109.374 108.800 0.070 0.000 2.176 15 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.253 15 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.253 15 G C 0.438 175.360 174.900 0.037 0.000 0.979 15 G CA 0.115 45.237 45.100 0.036 0.000 0.641 15 G HN 0.325 nan 8.290 nan 0.000 0.530 16 M N 2.734 122.374 119.600 0.067 0.000 2.217 16 M HA 0.435 4.914 4.480 -0.002 0.000 0.352 16 M C -2.053 174.245 176.300 -0.004 0.000 1.376 16 M CA -1.508 53.797 55.300 0.008 0.000 1.107 16 M CB 0.945 33.555 32.600 0.016 0.000 1.723 16 M HN 0.058 nan 8.290 nan 0.000 0.461 17 P HA 0.331 nan 4.420 nan 0.000 0.292 17 P C -1.757 175.412 177.300 -0.219 0.000 1.283 17 P CA -0.240 62.810 63.100 -0.083 0.000 0.835 17 P CB 0.833 32.467 31.700 -0.111 0.000 1.017 18 H N 1.578 120.588 119.070 -0.101 0.000 2.529 18 H HA 0.459 5.013 4.556 -0.002 0.000 0.348 18 H C -0.190 174.996 175.328 -0.238 0.000 1.079 18 H CA -0.500 55.431 56.048 -0.196 0.000 1.198 18 H CB 1.160 30.854 29.762 -0.113 0.000 1.521 18 H HN 0.204 nan 8.280 nan 0.000 0.514 19 I N 4.094 124.479 120.570 -0.309 0.000 2.362 19 I HA 0.176 4.345 4.170 -0.002 0.000 0.289 19 I C -0.857 175.012 176.117 -0.413 0.000 0.994 19 I CA -0.705 60.445 61.300 -0.250 0.000 1.158 19 I CB 0.540 38.404 38.000 -0.226 0.000 1.315 19 I HN 0.603 nan 8.210 nan 0.000 0.451 20 Y N 4.638 124.920 120.300 -0.028 0.000 2.328 20 Y HA 0.731 5.279 4.550 -0.003 0.000 0.333 20 Y C 0.324 176.207 175.900 -0.028 0.000 0.958 20 Y CA -0.580 57.505 58.100 -0.025 0.000 1.167 20 Y CB 1.968 40.416 38.460 -0.020 0.000 1.151 20 Y HN 0.709 nan 8.280 nan 0.000 0.470 21 A N 2.290 125.156 122.820 0.077 0.000 2.612 21 A HA 0.490 4.809 4.320 -0.002 0.000 0.293 21 A C -0.387 177.231 177.584 0.057 0.000 1.075 21 A CA -0.831 51.238 52.037 0.054 0.000 0.680 21 A CB 1.293 20.334 19.000 0.068 0.000 1.279 21 A HN 0.648 nan 8.150 nan 0.000 0.411 22 N N 0.080 118.807 118.700 0.044 0.000 2.388 22 N HA 0.075 4.814 4.740 -0.002 0.000 0.176 22 N C -0.439 175.133 175.510 0.104 0.000 1.062 22 N CA 1.321 54.401 53.050 0.051 0.000 0.895 22 N CB 0.406 38.895 38.487 0.004 0.000 1.018 22 N HN 0.879 nan 8.380 nan 0.000 0.456 23 D N -2.223 118.288 120.400 0.185 0.000 2.714 23 D HA 0.261 4.900 4.640 -0.002 0.000 0.278 23 D C 0.804 177.273 176.300 0.282 0.000 1.102 23 D CA -0.497 53.641 54.000 0.231 0.000 1.108 23 D CB 0.261 41.222 40.800 0.267 0.000 1.444 23 D HN -0.317 nan 8.370 nan 0.000 0.568 24 T N -0.991 113.740 114.554 0.296 0.000 2.674 24 T HA -0.118 4.230 4.350 -0.002 0.000 0.265 24 T C 1.241 176.205 174.700 0.440 0.000 1.039 24 T CA 1.540 63.857 62.100 0.363 0.000 1.150 24 T CB -0.596 68.458 68.868 0.311 0.000 0.864 24 T HN 0.548 nan 8.240 nan 0.000 0.427 25 W N 1.371 122.789 121.300 0.198 0.000 2.358 25 W HA -0.170 4.489 4.660 -0.002 0.000 0.303 25 W C 2.118 178.687 176.519 0.084 0.000 1.208 25 W CA 1.463 58.885 57.345 0.128 0.000 1.274 25 W CB -0.391 29.065 29.460 -0.007 0.000 1.138 25 W HN 0.438 nan 8.180 nan 0.000 0.515 26 H N -0.657 118.594 119.070 0.300 0.000 2.357 26 H HA -0.150 4.405 4.556 -0.002 0.000 0.301 26 H C 1.971 177.274 175.328 -0.041 0.000 1.082 26 H CA 1.988 58.061 56.048 0.042 0.000 1.342 26 H CB -0.673 29.152 29.762 0.105 0.000 1.389 26 H HN 0.126 nan 8.280 nan 0.000 0.511 27 L N -0.231 121.051 121.223 0.099 0.000 2.012 27 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 27 L C 1.485 178.186 176.870 -0.281 0.000 1.073 27 L CA 1.695 56.465 54.840 -0.116 0.000 0.748 27 L CB -0.605 41.345 42.059 -0.182 0.000 0.891 27 L HN 0.170 nan 8.230 nan 0.000 0.431 28 F N -2.470 117.507 119.950 0.046 0.000 2.456 28 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 28 F C 2.211 177.961 175.800 -0.083 0.000 1.104 28 F CA 1.087 59.120 58.000 0.054 0.000 1.435 28 F CB -0.641 38.412 39.000 0.089 0.000 1.078 28 F HN 0.151 nan 8.300 nan 0.000 0.546 29 Y N 0.762 120.895 120.300 -0.277 0.000 2.200 29 Y HA -0.067 4.485 4.550 0.003 0.000 0.290 29 Y C 2.439 178.188 175.900 -0.251 0.000 1.137 29 Y CA 1.499 59.338 58.100 -0.434 0.000 1.163 29 Y CB -0.904 37.067 38.460 -0.814 0.000 0.988 29 Y HN -0.002 nan 8.280 nan 0.000 0.518 30 G N -0.740 108.117 108.800 0.095 0.000 2.422 30 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 30 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 30 G C 1.582 176.488 174.900 0.010 0.000 1.146 30 G CA 0.977 46.111 45.100 0.057 0.000 0.769 30 G HN 0.500 nan 8.290 nan 0.000 0.547 31 Y N 2.260 122.426 120.300 -0.224 0.000 2.097 31 Y HA -0.128 4.420 4.550 -0.003 0.000 0.282 31 Y C 2.782 178.432 175.900 -0.416 0.000 1.152 31 Y CA 1.282 59.219 58.100 -0.272 0.000 1.136 31 Y CB -0.966 37.361 38.460 -0.222 0.000 0.975 31 Y HN 0.133 nan 8.280 nan 0.000 0.498 32 G N -1.148 107.321 108.800 -0.551 0.000 2.476 32 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.218 32 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.218 32 G C 1.732 176.338 174.900 -0.489 0.000 1.164 32 G CA 1.224 45.752 45.100 -0.952 0.000 0.768 32 G HN 0.545 nan 8.290 nan 0.000 0.560 33 Y N 1.652 121.688 120.300 -0.440 0.000 2.145 33 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 33 Y C 2.984 178.681 175.900 -0.338 0.000 1.145 33 Y CA 2.072 59.980 58.100 -0.320 0.000 1.148 33 Y CB -0.363 37.975 38.460 -0.203 0.000 0.981 33 Y HN 0.131 nan 8.280 nan 0.000 0.507 34 V N -3.044 116.791 119.914 -0.132 0.000 2.515 34 V HA -0.175 3.944 4.120 -0.002 0.000 0.250 34 V C 2.092 178.023 176.094 -0.273 0.000 1.058 34 V CA 1.559 63.711 62.300 -0.248 0.000 1.064 34 V CB -1.540 30.209 31.823 -0.123 0.000 0.675 34 V HN 0.230 nan 8.190 nan 0.000 0.461 35 V N 1.471 121.261 119.914 -0.207 0.000 2.282 35 V HA -0.264 3.855 4.120 -0.002 0.000 0.249 35 V C 3.157 179.097 176.094 -0.257 0.000 1.057 35 V CA 2.551 64.732 62.300 -0.198 0.000 1.032 35 V CB -1.485 30.189 31.823 -0.249 0.000 0.645 35 V HN 0.667 nan 8.190 nan 0.000 0.447 36 A N -1.305 121.308 122.820 -0.344 0.000 1.972 36 A HA -0.284 4.034 4.320 -0.002 0.000 0.219 36 A C 2.197 179.561 177.584 -0.367 0.000 1.169 36 A CA 1.950 53.828 52.037 -0.265 0.000 0.635 36 A CB -0.449 18.453 19.000 -0.163 0.000 0.810 36 A HN 0.644 nan 8.150 nan 0.000 0.446 37 Q N -0.875 118.466 119.800 -0.765 0.000 2.083 37 Q HA -0.147 4.192 4.340 -0.002 0.000 0.198 37 Q C 1.171 176.952 176.000 -0.365 0.000 0.969 37 Q CA 1.476 56.721 55.803 -0.930 0.000 0.838 37 Q CB -0.076 27.998 28.738 -1.107 0.000 0.900 37 Q HN 0.605 nan 8.270 nan 0.000 0.436 38 D N -0.605 119.640 120.400 -0.257 0.000 2.240 38 D HA -0.001 4.638 4.640 -0.002 0.000 0.206 38 D C 0.689 176.964 176.300 -0.043 0.000 0.963 38 D CA 0.753 54.679 54.000 -0.123 0.000 0.863 38 D CB 0.437 41.174 40.800 -0.104 0.000 0.973 38 D HN -0.017 nan 8.370 nan 0.000 0.501 39 R N 0.592 121.072 120.500 -0.033 0.000 2.661 39 R HA 0.170 4.509 4.340 -0.002 0.000 0.429 39 R C 1.063 177.405 176.300 0.069 0.000 1.044 39 R CA -0.243 55.872 56.100 0.025 0.000 1.065 39 R CB 0.007 30.316 30.300 0.016 0.000 1.377 39 R HN 0.066 nan 8.270 nan 0.000 0.600 40 L N 0.307 121.607 121.223 0.127 0.000 1.994 40 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 40 L C 1.831 178.900 176.870 0.331 0.000 1.071 40 L CA 1.804 56.787 54.840 0.239 0.000 0.745 40 L CB -0.566 41.716 42.059 0.371 0.000 0.892 40 L HN 0.203 nan 8.230 nan 0.000 0.431 41 F N 0.146 120.150 119.950 0.089 0.000 2.134 41 F HA -0.267 4.258 4.527 -0.002 0.000 0.299 41 F C 2.707 178.477 175.800 -0.050 0.000 1.097 41 F CA 2.147 60.033 58.000 -0.190 0.000 1.264 41 F CB -0.433 38.301 39.000 -0.443 0.000 1.001 41 F HN 0.357 nan 8.300 nan 0.000 0.479 42 Q N -0.339 119.485 119.800 0.039 0.000 2.061 42 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 42 Q C 2.108 178.099 176.000 -0.016 0.000 0.984 42 Q CA 1.936 57.724 55.803 -0.024 0.000 0.846 42 Q CB -0.124 28.642 28.738 0.047 0.000 0.902 42 Q HN 0.337 nan 8.270 nan 0.000 0.421 43 M N 0.395 120.043 119.600 0.081 0.000 2.159 43 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 43 M C 2.036 178.550 176.300 0.357 0.000 1.063 43 M CA 1.515 56.939 55.300 0.206 0.000 1.110 43 M CB -0.955 31.728 32.600 0.139 0.000 1.374 43 M HN 0.250 nan 8.290 nan 0.000 0.411 44 E N 0.683 121.065 120.200 0.303 0.000 2.077 44 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 44 E C 1.874 178.463 176.600 -0.020 0.000 0.989 44 E CA 1.364 57.932 56.400 0.281 0.000 0.800 44 E CB -0.049 29.873 29.700 0.369 0.000 0.746 44 E HN 0.220 nan 8.360 nan 0.000 0.452 45 M N 0.040 119.487 119.600 -0.255 0.000 2.229 45 M HA 0.083 4.562 4.480 -0.002 0.000 0.264 45 M C 2.190 178.376 176.300 -0.189 0.000 1.063 45 M CA 1.395 56.488 55.300 -0.346 0.000 1.114 45 M CB -1.173 31.085 32.600 -0.570 0.000 1.387 45 M HN 0.281 nan 8.290 nan 0.000 0.420 46 A N -0.130 122.635 122.820 -0.093 0.000 1.929 46 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 46 A C 2.364 179.920 177.584 -0.046 0.000 1.176 46 A CA 1.577 53.591 52.037 -0.040 0.000 0.628 46 A CB -0.623 18.389 19.000 0.020 0.000 0.816 46 A HN 0.470 nan 8.150 nan 0.000 0.444 47 R N -0.292 120.182 120.500 -0.043 0.000 2.073 47 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 47 R C 2.267 178.464 176.300 -0.172 0.000 1.134 47 R CA 1.670 57.657 56.100 -0.187 0.000 0.952 47 R CB -0.252 29.770 30.300 -0.465 0.000 0.850 47 R HN 0.479 nan 8.270 nan 0.000 0.433 48 R N -0.306 120.104 120.500 -0.150 0.000 2.148 48 R HA 0.008 4.347 4.340 -0.002 0.000 0.227 48 R C 2.324 178.598 176.300 -0.042 0.000 1.103 48 R CA 1.437 57.459 56.100 -0.130 0.000 0.983 48 R CB 0.031 30.214 30.300 -0.194 0.000 0.874 48 R HN 0.205 nan 8.270 nan 0.000 0.451 49 S N -0.104 115.580 115.700 -0.027 0.000 2.387 49 S HA -0.097 4.372 4.470 -0.002 0.000 0.226 49 S C 1.978 176.628 174.600 0.083 0.000 1.026 49 S CA 1.735 60.019 58.200 0.141 0.000 0.972 49 S CB -0.076 63.165 63.200 0.067 0.000 0.814 49 S HN 0.536 nan 8.310 nan 0.000 0.477 50 T N -0.230 114.288 114.554 -0.061 0.000 3.088 50 T HA 0.129 4.478 4.350 -0.002 0.000 0.259 50 T C 1.289 175.843 174.700 -0.244 0.000 1.122 50 T CA 0.476 62.472 62.100 -0.173 0.000 1.095 50 T CB -0.114 68.625 68.868 -0.215 0.000 0.930 50 T HN 0.330 nan 8.240 nan 0.000 0.508 51 Q N 0.447 120.163 119.800 -0.141 0.000 2.217 51 Q HA 0.386 4.725 4.340 -0.002 0.000 0.217 51 Q C 0.927 176.929 176.000 0.002 0.000 0.844 51 Q CA -0.037 55.727 55.803 -0.065 0.000 0.957 51 Q CB 0.905 29.631 28.738 -0.021 0.000 1.127 51 Q HN 0.646 nan 8.270 nan 0.000 0.503 52 G N 2.238 111.030 108.800 -0.014 0.000 2.324 52 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.292 52 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.292 52 G C 0.305 175.224 174.900 0.033 0.000 1.079 52 G CA 0.690 45.794 45.100 0.006 0.000 1.026 52 G HN 0.360 nan 8.290 nan 0.000 0.506 53 T N -3.659 110.906 114.554 0.018 0.000 3.442 53 T HA 0.475 4.823 4.350 -0.002 0.000 0.295 53 T C 1.629 176.277 174.700 -0.087 0.000 1.007 53 T CA 0.620 62.700 62.100 -0.033 0.000 0.962 53 T CB 0.808 69.637 68.868 -0.065 0.000 1.187 53 T HN 0.420 nan 8.240 nan 0.000 0.490 54 V N 1.245 121.135 119.914 -0.040 0.000 2.379 54 V HA 0.040 4.159 4.120 -0.002 0.000 0.245 54 V C 3.121 179.096 176.094 -0.198 0.000 1.044 54 V CA 1.867 64.047 62.300 -0.200 0.000 1.036 54 V CB -1.115 30.532 31.823 -0.292 0.000 0.664 54 V HN 0.714 nan 8.190 nan 0.000 0.453 55 A N 0.197 123.012 122.820 -0.008 0.000 2.019 55 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 55 A C 2.112 179.684 177.584 -0.021 0.000 1.164 55 A CA 1.729 53.794 52.037 0.048 0.000 0.644 55 A CB -0.430 18.640 19.000 0.117 0.000 0.805 55 A HN 0.691 nan 8.150 nan 0.000 0.449 56 E N -0.126 120.033 120.200 -0.069 0.000 2.110 56 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 56 E C 1.799 178.325 176.600 -0.123 0.000 0.988 56 E CA 1.695 58.047 56.400 -0.080 0.000 0.804 56 E CB -0.348 29.294 29.700 -0.095 0.000 0.745 56 E HN 0.698 nan 8.360 nan 0.000 0.458 57 V N -2.224 117.550 119.914 -0.233 0.000 3.621 57 V HA 0.143 4.262 4.120 -0.002 0.000 0.263 57 V C 1.574 177.593 176.094 -0.125 0.000 1.272 57 V CA 0.287 62.426 62.300 -0.268 0.000 1.080 57 V CB -0.075 31.279 31.823 -0.780 0.000 0.816 57 V HN 0.119 nan 8.190 nan 0.000 0.451 58 L N 1.120 122.255 121.223 -0.146 0.000 2.858 58 L HA 0.748 5.087 4.340 -0.002 0.000 0.251 58 L C 1.198 178.129 176.870 0.101 0.000 1.149 58 L CA 0.418 55.228 54.840 -0.050 0.000 0.955 58 L CB 0.120 42.009 42.059 -0.283 0.000 1.289 58 L HN 0.591 nan 8.230 nan 0.000 0.542 59 G N 1.976 110.831 108.800 0.092 0.000 2.627 59 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.214 59 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.214 59 G C 0.529 175.536 174.900 0.177 0.000 1.331 59 G CA 0.089 45.266 45.100 0.127 0.000 0.891 59 G HN 0.322 nan 8.290 nan 0.000 0.539 60 K N -0.625 119.848 120.400 0.122 0.000 2.152 60 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 60 K C 1.395 178.035 176.600 0.065 0.000 1.048 60 K CA 2.143 58.481 56.287 0.085 0.000 0.933 60 K CB -0.162 32.368 32.500 0.050 0.000 0.721 60 K HN 0.364 nan 8.250 nan 0.000 0.447 61 D N 0.384 120.817 120.400 0.054 0.000 2.351 61 D HA -0.110 4.528 4.640 -0.002 0.000 0.216 61 D C 0.697 176.810 176.300 -0.311 0.000 0.968 61 D CA 0.930 54.846 54.000 -0.140 0.000 0.899 61 D CB -0.092 40.551 40.800 -0.260 0.000 0.907 61 D HN 0.314 nan 8.370 nan 0.000 0.514 62 F N -0.365 119.602 119.950 0.028 0.000 2.639 62 F HA 0.116 4.642 4.527 -0.001 0.000 0.302 62 F C 1.861 177.733 175.800 0.120 0.000 1.097 62 F CA -0.205 57.834 58.000 0.066 0.000 1.294 62 F CB 0.425 39.430 39.000 0.007 0.000 1.027 62 F HN -0.232 nan 8.300 nan 0.000 0.550 63 V N 0.532 120.552 119.914 0.176 0.000 2.453 63 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 63 V C 2.517 178.670 176.094 0.099 0.000 1.048 63 V CA 2.099 64.473 62.300 0.123 0.000 1.049 63 V CB -0.335 31.530 31.823 0.070 0.000 0.672 63 V HN 0.338 nan 8.190 nan 0.000 0.457 64 K N 0.078 120.524 120.400 0.078 0.000 2.062 64 K HA -0.198 4.121 4.320 -0.002 0.000 0.205 64 K C 2.127 178.771 176.600 0.073 0.000 1.051 64 K CA 1.710 58.028 56.287 0.051 0.000 0.941 64 K CB -0.480 32.035 32.500 0.025 0.000 0.719 64 K HN 0.306 nan 8.250 nan 0.000 0.440 65 F N 2.542 122.498 119.950 0.011 0.000 2.065 65 F HA -0.264 4.261 4.527 -0.002 0.000 0.298 65 F C 1.587 177.416 175.800 0.049 0.000 1.112 65 F CA 2.189 60.214 58.000 0.040 0.000 1.212 65 F CB -0.445 38.624 39.000 0.115 0.000 0.975 65 F HN 0.144 nan 8.300 nan 0.000 0.476 66 D N 0.522 120.981 120.400 0.099 0.000 2.104 66 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 66 D C 2.273 178.517 176.300 -0.093 0.000 0.994 66 D CA 1.475 55.467 54.000 -0.013 0.000 0.830 66 D CB -0.382 40.481 40.800 0.104 0.000 0.959 66 D HN 0.360 nan 8.370 nan 0.000 0.452 67 K N 0.445 120.819 120.400 -0.043 0.000 2.044 67 K HA -0.153 4.166 4.320 -0.002 0.000 0.210 67 K C 1.644 178.195 176.600 -0.082 0.000 1.049 67 K CA 1.217 57.476 56.287 -0.047 0.000 0.927 67 K CB -0.117 32.371 32.500 -0.020 0.000 0.713 67 K HN 0.136 nan 8.250 nan 0.000 0.443 68 D N 0.804 121.128 120.400 -0.127 0.000 2.144 68 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 68 D C 1.907 178.102 176.300 -0.175 0.000 0.984 68 D CA 0.839 54.757 54.000 -0.137 0.000 0.834 68 D CB -0.077 40.635 40.800 -0.146 0.000 0.955 68 D HN 0.112 nan 8.370 nan 0.000 0.465 69 I N 0.868 121.254 120.570 -0.307 0.000 2.202 69 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 69 I C 2.291 178.408 176.117 -0.001 0.000 1.091 69 I CA 1.023 62.173 61.300 -0.250 0.000 1.368 69 I CB -0.674 37.081 38.000 -0.408 0.000 1.058 69 I HN 0.017 nan 8.210 nan 0.000 0.410 70 R N 0.449 120.960 120.500 0.017 0.000 2.148 70 R HA -0.071 4.268 4.340 -0.002 0.000 0.227 70 R C 2.245 178.572 176.300 0.046 0.000 1.103 70 R CA 0.683 56.841 56.100 0.096 0.000 0.983 70 R CB -0.224 30.078 30.300 0.004 0.000 0.874 70 R HN 0.381 nan 8.270 nan 0.000 0.451 71 R N 0.201 120.717 120.500 0.027 0.000 2.235 71 R HA -0.045 4.294 4.340 -0.002 0.000 0.213 71 R C 1.285 177.637 176.300 0.087 0.000 1.059 71 R CA 0.807 56.933 56.100 0.044 0.000 0.997 71 R CB -0.163 30.150 30.300 0.021 0.000 0.884 71 R HN 0.096 nan 8.270 nan 0.000 0.462 72 N N -0.048 118.720 118.700 0.113 0.000 2.322 72 N HA -0.021 4.718 4.740 -0.002 0.000 0.194 72 N C -1.097 174.569 175.510 0.260 0.000 1.126 72 N CA 0.010 53.138 53.050 0.130 0.000 0.845 72 N CB 0.364 38.877 38.487 0.043 0.000 0.976 72 N HN 0.157 nan 8.380 nan 0.000 0.475 73 Y N -3.622 116.719 120.300 0.069 0.000 2.705 73 Y HA 0.498 5.047 4.550 -0.002 0.000 0.332 73 Y C -1.764 174.274 175.900 0.230 0.000 1.221 73 Y CA -2.277 55.897 58.100 0.123 0.000 1.059 73 Y CB 0.296 38.794 38.460 0.063 0.000 1.298 73 Y HN -0.083 nan 8.280 nan 0.000 0.459 74 W N 5.248 126.420 121.300 -0.214 0.000 2.483 74 W HA 0.325 4.983 4.660 -0.002 0.000 0.291 74 W C -2.299 174.109 176.519 -0.184 0.000 0.997 74 W CA -2.155 55.040 57.345 -0.249 0.000 1.591 74 W CB 1.929 31.341 29.460 -0.079 0.000 1.434 74 W HN 0.518 nan 8.180 nan 0.000 0.420 75 P HA -0.247 nan 4.420 nan 0.000 0.216 75 P C 1.095 178.361 177.300 -0.058 0.000 1.157 75 P CA 1.853 64.870 63.100 -0.138 0.000 0.880 75 P CB 0.342 31.881 31.700 -0.268 0.000 0.791 76 D N -0.469 119.793 120.400 -0.230 0.000 2.221 76 D HA -0.116 4.523 4.640 -0.002 0.000 0.204 76 D C 1.995 178.375 176.300 0.133 0.000 0.982 76 D CA 1.497 55.465 54.000 -0.053 0.000 0.857 76 D CB -0.710 40.079 40.800 -0.018 0.000 0.934 76 D HN 0.168 nan 8.370 nan 0.000 0.475 77 A N 0.768 123.752 122.820 0.273 0.000 1.930 77 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 77 A C 2.107 179.815 177.584 0.207 0.000 1.175 77 A CA 0.708 52.900 52.037 0.258 0.000 0.627 77 A CB -0.284 18.906 19.000 0.317 0.000 0.815 77 A HN 0.091 nan 8.150 nan 0.000 0.443 78 I N -0.157 120.565 120.570 0.253 0.000 2.286 78 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 78 I C 2.478 178.739 176.117 0.239 0.000 1.104 78 I CA 1.187 62.645 61.300 0.264 0.000 1.397 78 I CB -1.395 36.834 38.000 0.383 0.000 1.072 78 I HN 0.339 nan 8.210 nan 0.000 0.417 79 R N 0.885 121.517 120.500 0.220 0.000 2.105 79 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 79 R C 2.309 178.662 176.300 0.088 0.000 1.135 79 R CA 1.498 57.672 56.100 0.123 0.000 0.967 79 R CB -0.412 29.880 30.300 -0.014 0.000 0.861 79 R HN 0.353 nan 8.270 nan 0.000 0.442 80 A N 1.052 123.925 122.820 0.088 0.000 1.972 80 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 80 A C 1.994 179.622 177.584 0.072 0.000 1.169 80 A CA 1.195 53.275 52.037 0.073 0.000 0.635 80 A CB -0.268 18.780 19.000 0.080 0.000 0.810 80 A HN 0.341 nan 8.150 nan 0.000 0.446 81 Q N -0.774 119.080 119.800 0.090 0.000 2.123 81 Q HA 0.028 4.367 4.340 -0.002 0.000 0.199 81 Q C 1.933 177.971 176.000 0.064 0.000 0.966 81 Q CA 1.155 57.003 55.803 0.075 0.000 0.845 81 Q CB -0.171 28.619 28.738 0.086 0.000 0.907 81 Q HN 0.733 nan 8.270 nan 0.000 0.439 82 I N 0.371 120.989 120.570 0.081 0.000 2.353 82 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 82 I C 2.286 178.436 176.117 0.055 0.000 1.119 82 I CA 0.685 62.027 61.300 0.069 0.000 1.417 82 I CB -0.264 37.798 38.000 0.104 0.000 1.078 82 I HN 0.135 nan 8.210 nan 0.000 0.421 83 A N 0.727 123.580 122.820 0.054 0.000 2.019 83 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 83 A C 2.333 179.938 177.584 0.035 0.000 1.164 83 A CA 1.674 53.735 52.037 0.041 0.000 0.644 83 A CB -0.551 18.470 19.000 0.035 0.000 0.805 83 A HN 0.425 nan 8.150 nan 0.000 0.449 84 A N -0.788 122.053 122.820 0.035 0.000 2.238 84 A HA 0.444 4.762 4.320 -0.002 0.000 0.208 84 A C 0.876 178.475 177.584 0.025 0.000 1.177 84 A CA -0.256 51.798 52.037 0.029 0.000 0.804 84 A CB -0.412 18.606 19.000 0.030 0.000 0.823 84 A HN 0.448 nan 8.150 nan 0.000 0.482 85 L N 0.902 122.140 121.223 0.025 0.000 2.473 85 L HA 0.155 4.494 4.340 -0.002 0.000 0.268 85 L C 1.279 178.161 176.870 0.019 0.000 1.215 85 L CA -0.222 54.628 54.840 0.018 0.000 0.823 85 L CB 0.590 42.657 42.059 0.014 0.000 1.099 85 L HN 0.424 nan 8.230 nan 0.000 0.483 86 S N 0.746 116.456 115.700 0.017 0.000 2.614 86 S HA 0.226 4.694 4.470 -0.002 0.000 0.265 86 S C -1.839 172.776 174.600 0.025 0.000 1.303 86 S CA -1.097 57.115 58.200 0.020 0.000 1.000 86 S CB 1.055 64.267 63.200 0.019 0.000 0.935 86 S HN 0.416 nan 8.310 nan 0.000 0.551 87 P HA -0.091 nan 4.420 nan 0.000 0.216 87 P C 1.353 178.683 177.300 0.050 0.000 1.150 87 P CA 1.152 64.274 63.100 0.037 0.000 0.843 87 P CB 0.053 31.771 31.700 0.030 0.000 0.787 88 E N -0.331 119.897 120.200 0.047 0.000 2.072 88 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 88 E C 1.638 178.262 176.600 0.040 0.000 0.985 88 E CA 1.329 57.765 56.400 0.059 0.000 0.801 88 E CB -0.927 28.805 29.700 0.053 0.000 0.750 88 E HN 0.134 nan 8.360 nan 0.000 0.452 89 D N -0.617 119.792 120.400 0.014 0.000 2.117 89 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 89 D C 1.817 178.103 176.300 -0.023 0.000 0.982 89 D CA 0.983 54.970 54.000 -0.021 0.000 0.828 89 D CB -0.288 40.498 40.800 -0.024 0.000 0.967 89 D HN 0.188 nan 8.370 nan 0.000 0.464 90 M N 0.552 120.161 119.600 0.015 0.000 2.202 90 M HA -0.107 4.372 4.480 -0.002 0.000 0.262 90 M C 1.943 178.289 176.300 0.077 0.000 1.063 90 M CA 1.183 56.507 55.300 0.039 0.000 1.097 90 M CB -0.312 32.320 32.600 0.053 0.000 1.382 90 M HN -0.233 nan 8.290 nan 0.000 0.413 91 S N 0.180 115.945 115.700 0.109 0.000 2.399 91 S HA -0.046 4.423 4.470 -0.002 0.000 0.231 91 S C 1.801 176.499 174.600 0.163 0.000 1.022 91 S CA 1.327 59.660 58.200 0.221 0.000 0.983 91 S CB -0.517 62.831 63.200 0.246 0.000 0.803 91 S HN 0.571 nan 8.310 nan 0.000 0.480 92 I N 1.369 121.919 120.570 -0.033 0.000 2.099 92 I HA -0.228 3.941 4.170 -0.002 0.000 0.239 92 I C 2.051 178.055 176.117 -0.188 0.000 1.066 92 I CA 1.324 62.413 61.300 -0.353 0.000 1.324 92 I CB -0.487 37.148 38.000 -0.609 0.000 1.037 92 I HN 0.263 nan 8.210 nan 0.000 0.401 93 L N -0.097 121.056 121.223 -0.118 0.000 2.093 93 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 93 L C 2.599 179.521 176.870 0.086 0.000 1.085 93 L CA 1.318 56.130 54.840 -0.048 0.000 0.755 93 L CB -0.586 41.448 42.059 -0.042 0.000 0.904 93 L HN 0.305 nan 8.230 nan 0.000 0.435 94 Q N 0.297 120.185 119.800 0.147 0.000 2.212 94 Q HA -0.036 4.303 4.340 -0.002 0.000 0.199 94 Q C 2.102 178.242 176.000 0.232 0.000 0.950 94 Q CA 1.398 57.341 55.803 0.232 0.000 0.863 94 Q CB -0.167 28.752 28.738 0.301 0.000 0.944 94 Q HN 0.348 nan 8.270 nan 0.000 0.465 95 G N -0.384 108.500 108.800 0.141 0.000 2.418 95 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.217 95 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.217 95 G C 1.227 176.051 174.900 -0.128 0.000 1.158 95 G CA 0.937 45.843 45.100 -0.323 0.000 0.771 95 G HN 0.475 nan 8.290 nan 0.000 0.545 96 Y N 2.004 122.265 120.300 -0.066 0.000 2.097 96 Y HA -0.059 4.490 4.550 -0.002 0.000 0.282 96 Y C 2.961 178.770 175.900 -0.153 0.000 1.152 96 Y CA 1.592 59.630 58.100 -0.105 0.000 1.136 96 Y CB -0.495 37.906 38.460 -0.098 0.000 0.975 96 Y HN 0.247 nan 8.280 nan 0.000 0.498 97 A N -0.093 122.864 122.820 0.229 0.000 1.933 97 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 97 A C 1.962 179.570 177.584 0.041 0.000 1.175 97 A CA 1.901 54.051 52.037 0.188 0.000 0.628 97 A CB -0.803 18.362 19.000 0.276 0.000 0.814 97 A HN 0.543 nan 8.150 nan 0.000 0.444 98 D N -0.162 120.253 120.400 0.025 0.000 2.117 98 D HA -0.097 4.542 4.640 -0.002 0.000 0.197 98 D C 2.089 178.147 176.300 -0.404 0.000 0.987 98 D CA 1.492 55.496 54.000 0.007 0.000 0.829 98 D CB -0.752 40.221 40.800 0.288 0.000 0.961 98 D HN 0.434 nan 8.370 nan 0.000 0.460 99 G N 0.874 109.159 108.800 -0.859 0.000 2.446 99 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 99 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 99 G C 1.685 176.308 174.900 -0.462 0.000 1.168 99 G CA 0.677 45.059 45.100 -1.197 0.000 0.771 99 G HN 0.183 nan 8.290 nan 0.000 0.551 100 M N 0.588 119.952 119.600 -0.394 0.000 2.080 100 M HA -0.093 4.386 4.480 -0.002 0.000 0.260 100 M C 2.420 178.642 176.300 -0.129 0.000 1.068 100 M CA 1.265 56.371 55.300 -0.323 0.000 1.109 100 M CB -0.601 31.687 32.600 -0.519 0.000 1.342 100 M HN 0.139 nan 8.290 nan 0.000 0.405 101 N N 0.836 119.495 118.700 -0.069 0.000 2.166 101 N HA -0.080 4.659 4.740 -0.002 0.000 0.186 101 N C 1.724 177.274 175.510 0.066 0.000 1.019 101 N CA 1.616 54.693 53.050 0.045 0.000 0.856 101 N CB -0.466 38.078 38.487 0.095 0.000 0.993 101 N HN 0.351 nan 8.380 nan 0.000 0.426 102 A N 0.704 123.564 122.820 0.068 0.000 1.883 102 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 102 A C 2.091 179.816 177.584 0.236 0.000 1.186 102 A CA 1.132 53.283 52.037 0.190 0.000 0.624 102 A CB -1.062 18.105 19.000 0.279 0.000 0.822 102 A HN 0.571 nan 8.150 nan 0.000 0.444 103 W N 0.500 121.820 121.300 0.033 0.000 2.436 103 W HA -0.101 4.557 4.660 -0.004 0.000 0.284 103 W C 1.716 178.181 176.519 -0.089 0.000 1.225 103 W CA 1.428 58.697 57.345 -0.126 0.000 1.271 103 W CB -0.150 29.035 29.460 -0.458 0.000 1.114 103 W HN 0.338 nan 8.180 nan 0.000 0.559 104 I N 0.746 121.327 120.570 0.019 0.000 2.226 104 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 104 I C 2.083 178.128 176.117 -0.120 0.000 1.100 104 I CA 1.562 62.832 61.300 -0.051 0.000 1.374 104 I CB -0.706 37.321 38.000 0.046 0.000 1.057 104 I HN -0.195 nan 8.210 nan 0.000 0.413 105 D N 1.359 121.720 120.400 -0.066 0.000 2.104 105 D HA -0.182 4.457 4.640 -0.002 0.000 0.194 105 D C 2.160 178.366 176.300 -0.156 0.000 0.994 105 D CA 1.334 55.293 54.000 -0.069 0.000 0.830 105 D CB -0.237 40.561 40.800 -0.003 0.000 0.959 105 D HN 0.344 nan 8.370 nan 0.000 0.452 106 K N 0.474 120.721 120.400 -0.254 0.000 2.032 106 K HA -0.086 4.232 4.320 -0.002 0.000 0.209 106 K C 2.282 178.615 176.600 -0.445 0.000 1.048 106 K CA 0.656 56.719 56.287 -0.374 0.000 0.927 106 K CB -0.304 31.830 32.500 -0.609 0.000 0.712 106 K HN 0.014 nan 8.250 nan 0.000 0.441 107 V N 2.457 122.028 119.914 -0.572 0.000 2.287 107 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 107 V C 1.634 177.583 176.094 -0.241 0.000 1.053 107 V CA 1.736 63.792 62.300 -0.407 0.000 1.027 107 V CB -0.500 31.129 31.823 -0.324 0.000 0.646 107 V HN 0.343 nan 8.190 nan 0.000 0.447 108 N N -0.608 117.971 118.700 -0.203 0.000 2.571 108 N HA -0.067 4.672 4.740 -0.002 0.000 0.189 108 N C 1.600 177.044 175.510 -0.110 0.000 1.154 108 N CA 1.032 53.998 53.050 -0.140 0.000 0.907 108 N CB 0.156 38.578 38.487 -0.108 0.000 0.977 108 N HN 0.433 nan 8.380 nan 0.000 0.449 109 T N -0.892 113.587 114.554 -0.125 0.000 3.023 109 T HA 0.110 4.459 4.350 -0.002 0.000 0.249 109 T C 0.597 175.242 174.700 -0.092 0.000 1.050 109 T CA 0.198 62.241 62.100 -0.095 0.000 1.088 109 T CB 0.292 69.103 68.868 -0.095 0.000 0.946 109 T HN 0.200 nan 8.240 nan 0.000 0.480 110 N N 0.887 119.515 118.700 -0.119 0.000 2.672 110 N HA 0.205 4.944 4.740 -0.002 0.000 0.295 110 N C -2.348 173.105 175.510 -0.094 0.000 1.924 110 N CA -1.448 51.544 53.050 -0.098 0.000 0.851 110 N CB 1.275 39.694 38.487 -0.113 0.000 1.281 110 N HN 0.026 nan 8.380 nan 0.000 0.494 111 P HA -0.077 nan 4.420 nan 0.000 0.226 111 P C 0.364 177.640 177.300 -0.041 0.000 1.153 111 P CA 1.033 64.091 63.100 -0.070 0.000 0.777 111 P CB 0.312 31.971 31.700 -0.068 0.000 0.794 112 E N -0.152 120.027 120.200 -0.034 0.000 2.274 112 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 112 E C 1.512 178.105 176.600 -0.012 0.000 0.996 112 E CA 1.649 58.036 56.400 -0.020 0.000 0.840 112 E CB -1.514 28.175 29.700 -0.018 0.000 0.772 112 E HN 0.381 nan 8.360 nan 0.000 0.491 113 T N -2.716 111.829 114.554 -0.015 0.000 2.954 113 T HA 0.285 4.634 4.350 -0.002 0.000 0.252 113 T C 1.498 176.206 174.700 0.014 0.000 0.983 113 T CA -0.263 61.837 62.100 0.001 0.000 0.941 113 T CB -0.093 68.775 68.868 0.001 0.000 1.141 113 T HN 0.056 nan 8.240 nan 0.000 0.500 114 L N 0.134 121.349 121.223 -0.013 0.000 2.638 114 L HA 0.496 4.834 4.340 -0.002 0.000 0.232 114 L C 0.318 177.210 176.870 0.038 0.000 1.099 114 L CA -0.262 54.583 54.840 0.008 0.000 0.883 114 L CB 0.284 42.276 42.059 -0.112 0.000 1.136 114 L HN 0.202 nan 8.230 nan 0.000 0.492 115 L N 2.300 123.531 121.223 0.013 0.000 2.319 115 L HA 0.362 4.701 4.340 -0.002 0.000 0.280 115 L C -2.078 174.874 176.870 0.137 0.000 1.099 115 L CA -1.433 53.435 54.840 0.047 0.000 0.828 115 L CB 0.188 42.240 42.059 -0.012 0.000 1.150 115 L HN -0.215 nan 8.230 nan 0.000 0.442 116 P HA -0.074 nan 4.420 nan 0.000 0.261 116 P C 0.249 177.606 177.300 0.094 0.000 1.165 116 P CA 0.314 63.531 63.100 0.195 0.000 0.759 116 P CB 0.431 32.306 31.700 0.292 0.000 0.772 117 K N 2.911 123.306 120.400 -0.009 0.000 2.127 117 K HA -0.294 4.024 4.320 -0.002 0.000 0.208 117 K C 1.428 177.932 176.600 -0.160 0.000 1.047 117 K CA 1.770 58.018 56.287 -0.065 0.000 0.927 117 K CB 0.002 32.456 32.500 -0.075 0.000 0.716 117 K HN 0.406 nan 8.250 nan 0.000 0.450 118 Q N -0.605 118.978 119.800 -0.362 0.000 2.291 118 Q HA -0.099 4.240 4.340 -0.002 0.000 0.206 118 Q C 1.610 177.266 176.000 -0.574 0.000 0.976 118 Q CA 1.308 56.728 55.803 -0.637 0.000 0.875 118 Q CB -0.134 27.786 28.738 -1.365 0.000 0.927 118 Q HN 0.278 nan 8.270 nan 0.000 0.450 119 F N 0.554 120.301 119.950 -0.338 0.000 2.171 119 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 119 F C 1.851 177.542 175.800 -0.181 0.000 1.090 119 F CA 0.938 58.773 58.000 -0.274 0.000 1.293 119 F CB -0.242 38.627 39.000 -0.217 0.000 1.013 119 F HN 0.146 nan 8.300 nan 0.000 0.486 120 N N -0.481 118.242 118.700 0.039 0.000 2.171 120 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 120 N C 1.909 177.389 175.510 -0.050 0.000 1.021 120 N CA 1.733 54.784 53.050 0.002 0.000 0.854 120 N CB -0.892 37.585 38.487 -0.017 0.000 0.994 120 N HN 0.151 nan 8.380 nan 0.000 0.426 121 T N 0.500 114.973 114.554 -0.136 0.000 2.652 121 T HA -0.096 4.252 4.350 -0.002 0.000 0.267 121 T C 1.348 175.856 174.700 -0.320 0.000 1.039 121 T CA 1.148 63.080 62.100 -0.279 0.000 1.153 121 T CB -0.352 68.246 68.868 -0.451 0.000 0.863 121 T HN 0.166 nan 8.240 nan 0.000 0.428 122 F N 0.747 120.688 119.950 -0.015 0.000 2.797 122 F HA 0.358 4.884 4.527 -0.002 0.000 0.302 122 F C 1.805 177.768 175.800 0.271 0.000 1.130 122 F CA 0.025 58.123 58.000 0.163 0.000 1.387 122 F CB -0.333 38.876 39.000 0.348 0.000 1.107 122 F HN 0.315 nan 8.300 nan 0.000 0.577 123 G N 0.923 109.884 108.800 0.268 0.000 2.182 123 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.248 123 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.248 123 G C -0.145 174.979 174.900 0.374 0.000 1.042 123 G CA 0.348 45.599 45.100 0.252 0.000 0.775 123 G HN 0.443 nan 8.290 nan 0.000 0.501 124 F N -1.899 118.212 119.950 0.269 0.000 2.789 124 F HA 0.900 5.426 4.527 -0.002 0.000 0.319 124 F C -0.215 175.751 175.800 0.276 0.000 1.168 124 F CA -0.789 57.356 58.000 0.242 0.000 0.934 124 F CB 0.975 40.111 39.000 0.227 0.000 1.375 124 F HN 0.620 nan 8.300 nan 0.000 0.480 125 T N -1.266 113.389 114.554 0.168 0.000 2.896 125 T HA 0.727 5.076 4.350 -0.002 0.000 0.297 125 T C -3.247 171.374 174.700 -0.132 0.000 1.108 125 T CA -2.073 59.903 62.100 -0.207 0.000 1.004 125 T CB 1.905 70.696 68.868 -0.128 0.000 1.159 125 T HN 0.621 nan 8.240 nan 0.000 0.499 126 P HA 0.407 nan 4.420 nan 0.000 0.271 126 P C -0.813 176.517 177.300 0.051 0.000 1.218 126 P CA -0.439 62.600 63.100 -0.100 0.000 0.780 126 P CB 0.633 32.211 31.700 -0.203 0.000 0.901 127 K N 1.522 122.014 120.400 0.152 0.000 2.295 127 K HA 0.460 4.779 4.320 -0.002 0.000 0.239 127 K C 0.287 177.007 176.600 0.200 0.000 0.991 127 K CA -0.864 55.494 56.287 0.118 0.000 0.845 127 K CB 1.755 34.293 32.500 0.064 0.000 1.197 127 K HN 0.306 nan 8.250 nan 0.000 0.441 128 R N 0.476 121.081 120.500 0.176 0.000 2.582 128 R HA 0.173 4.512 4.340 -0.002 0.000 0.271 128 R C -0.696 175.777 176.300 0.288 0.000 1.078 128 R CA -0.194 56.072 56.100 0.277 0.000 1.127 128 R CB 0.411 30.817 30.300 0.176 0.000 1.038 128 R HN 0.395 nan 8.270 nan 0.000 0.500 129 W N 0.994 122.339 121.300 0.075 0.000 2.509 129 W HA 0.285 4.944 4.660 -0.002 0.000 0.351 129 W C 0.134 176.713 176.519 0.099 0.000 1.107 129 W CA -0.513 56.886 57.345 0.090 0.000 1.264 129 W CB 0.858 30.376 29.460 0.096 0.000 1.312 129 W HN 0.568 nan 8.180 nan 0.000 0.608 130 E N 0.467 120.838 120.200 0.284 0.000 2.410 130 E HA 0.475 4.824 4.350 -0.002 0.000 0.269 130 E C -2.348 174.398 176.600 0.244 0.000 0.937 130 E CA -1.958 54.583 56.400 0.233 0.000 0.793 130 E CB 1.855 31.659 29.700 0.172 0.000 1.314 130 E HN -0.069 nan 8.360 nan 0.000 0.447 131 P HA -0.197 nan 4.420 nan 0.000 0.217 131 P C 0.884 178.280 177.300 0.161 0.000 1.151 131 P CA 1.120 64.315 63.100 0.158 0.000 0.849 131 P CB -0.027 31.752 31.700 0.131 0.000 0.787 132 F N 0.993 120.968 119.950 0.042 0.000 2.134 132 F HA -0.199 4.327 4.527 -0.003 0.000 0.299 132 F C 1.650 177.454 175.800 0.007 0.000 1.097 132 F CA 1.688 59.702 58.000 0.023 0.000 1.264 132 F CB -0.699 38.309 39.000 0.013 0.000 1.001 132 F HN -0.145 nan 8.300 nan 0.000 0.479 133 D N 0.127 120.548 120.400 0.034 0.000 2.144 133 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 133 D C 2.547 178.816 176.300 -0.051 0.000 0.984 133 D CA 1.642 55.551 54.000 -0.151 0.000 0.834 133 D CB -0.575 40.083 40.800 -0.237 0.000 0.955 133 D HN 0.291 nan 8.370 nan 0.000 0.465 134 V N 1.663 121.628 119.914 0.085 0.000 2.358 134 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 134 V C 2.612 178.636 176.094 -0.116 0.000 1.047 134 V CA 1.709 64.003 62.300 -0.010 0.000 1.035 134 V CB -0.785 30.945 31.823 -0.155 0.000 0.658 134 V HN 0.166 nan 8.190 nan 0.000 0.452 135 A N -0.463 122.278 122.820 -0.133 0.000 1.877 135 A HA -0.210 4.108 4.320 -0.002 0.000 0.216 135 A C 2.198 179.705 177.584 -0.129 0.000 1.186 135 A CA 1.965 53.931 52.037 -0.118 0.000 0.620 135 A CB -0.508 18.436 19.000 -0.094 0.000 0.822 135 A HN 0.385 nan 8.150 nan 0.000 0.443 136 M N -0.107 119.298 119.600 -0.325 0.000 2.279 136 M HA -0.065 4.414 4.480 -0.002 0.000 0.264 136 M C 1.939 178.100 176.300 -0.232 0.000 1.062 136 M CA 0.850 55.913 55.300 -0.396 0.000 1.099 136 M CB -1.107 31.071 32.600 -0.704 0.000 1.394 136 M HN 0.354 nan 8.290 nan 0.000 0.426 137 I N -0.903 119.595 120.570 -0.120 0.000 2.163 137 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 137 I C 2.410 178.528 176.117 0.002 0.000 1.085 137 I CA 1.553 62.833 61.300 -0.033 0.000 1.347 137 I CB -1.363 36.670 38.000 0.056 0.000 1.044 137 I HN 0.182 nan 8.210 nan 0.000 0.408 138 F N 1.637 121.517 119.950 -0.118 0.000 2.113 138 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 138 F C 2.467 178.214 175.800 -0.089 0.000 1.103 138 F CA 1.392 59.340 58.000 -0.086 0.000 1.248 138 F CB -0.436 38.511 39.000 -0.089 0.000 0.999 138 F HN -0.225 nan 8.300 nan 0.000 0.475 139 V N 0.647 120.512 119.914 -0.081 0.000 2.233 139 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 139 V C 2.781 178.711 176.094 -0.272 0.000 1.050 139 V CA 2.204 64.391 62.300 -0.188 0.000 1.010 139 V CB -1.684 30.069 31.823 -0.116 0.000 0.637 139 V HN 0.546 nan 8.190 nan 0.000 0.444 140 G N -0.532 108.112 108.800 -0.259 0.000 2.432 140 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.219 140 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.219 140 G C 1.568 176.340 174.900 -0.213 0.000 1.135 140 G CA 1.728 46.679 45.100 -0.249 0.000 0.767 140 G HN 0.618 nan 8.290 nan 0.000 0.550 141 T N -3.894 110.538 114.554 -0.203 0.000 3.010 141 T HA 0.373 4.722 4.350 -0.002 0.000 0.257 141 T C 1.708 176.298 174.700 -0.184 0.000 1.020 141 T CA 0.742 62.743 62.100 -0.165 0.000 0.938 141 T CB 0.378 69.201 68.868 -0.076 0.000 1.049 141 T HN 0.141 nan 8.240 nan 0.000 0.522 142 M N 1.326 120.743 119.600 -0.305 0.000 2.902 142 M HA 0.675 5.154 4.480 -0.002 0.000 0.225 142 M C 2.180 178.317 176.300 -0.271 0.000 1.711 142 M CA 1.050 56.179 55.300 -0.285 0.000 1.213 142 M CB -0.438 31.811 32.600 -0.585 0.000 1.265 142 M HN 0.092 nan 8.290 nan 0.000 0.577 143 A N 0.668 123.241 122.820 -0.413 0.000 1.872 143 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 143 A C 1.794 179.281 177.584 -0.162 0.000 1.187 143 A CA 1.925 53.819 52.037 -0.238 0.000 0.614 143 A CB -0.955 17.926 19.000 -0.197 0.000 0.826 143 A HN 0.628 nan 8.150 nan 0.000 0.442 144 N N -0.810 117.773 118.700 -0.194 0.000 2.331 144 N HA -0.059 4.680 4.740 -0.002 0.000 0.180 144 N C 1.722 177.098 175.510 -0.222 0.000 1.019 144 N CA 1.097 54.045 53.050 -0.169 0.000 0.881 144 N CB -0.319 38.065 38.487 -0.172 0.000 0.972 144 N HN 0.613 nan 8.380 nan 0.000 0.435 145 R N -0.801 119.500 120.500 -0.332 0.000 2.080 145 R HA 0.112 4.451 4.340 -0.002 0.000 0.222 145 R C 0.444 176.359 176.300 -0.642 0.000 1.107 145 R CA 0.995 56.739 56.100 -0.593 0.000 0.980 145 R CB 0.072 29.806 30.300 -0.944 0.000 0.879 145 R HN 0.072 nan 8.270 nan 0.000 0.439 146 F N -1.561 118.337 119.950 -0.087 0.000 2.706 146 F HA 0.346 4.872 4.527 -0.002 0.000 0.313 146 F C 0.966 176.727 175.800 -0.065 0.000 1.096 146 F CA -0.258 57.700 58.000 -0.070 0.000 1.219 146 F CB 1.205 40.163 39.000 -0.069 0.000 1.051 146 F HN -0.100 nan 8.300 nan 0.000 0.568 147 S N -0.842 114.883 115.700 0.040 0.000 3.031 147 S HA 0.115 4.584 4.470 -0.002 0.000 0.253 147 S C -0.062 174.537 174.600 -0.002 0.000 0.996 147 S CA -0.125 58.091 58.200 0.027 0.000 1.098 147 S CB -0.137 63.076 63.200 0.021 0.000 1.042 147 S HN 0.127 nan 8.310 nan 0.000 0.593 148 D N 1.239 121.626 120.400 -0.022 0.000 2.788 148 D HA 0.367 5.006 4.640 -0.002 0.000 0.289 148 D C -0.669 175.618 176.300 -0.023 0.000 1.340 148 D CA 0.044 54.029 54.000 -0.025 0.000 0.831 148 D CB 0.556 41.329 40.800 -0.046 0.000 1.103 148 D HN 0.109 nan 8.370 nan 0.000 0.476 149 S N -0.162 115.530 115.700 -0.014 0.000 2.457 149 S HA 0.590 5.059 4.470 -0.002 0.000 0.289 149 S C -0.179 174.412 174.600 -0.014 0.000 1.163 149 S CA -0.382 57.809 58.200 -0.017 0.000 1.078 149 S CB 1.701 64.895 63.200 -0.010 0.000 0.987 149 S HN 0.217 nan 8.310 nan 0.000 0.482 150 T N 0.780 115.326 114.554 -0.015 0.000 2.894 150 T HA 0.526 4.875 4.350 -0.002 0.000 0.309 150 T C -0.377 174.318 174.700 -0.009 0.000 1.208 150 T CA -0.573 61.521 62.100 -0.010 0.000 1.016 150 T CB 1.226 70.091 68.868 -0.005 0.000 1.192 150 T HN 0.489 nan 8.240 nan 0.000 0.491 151 S N 1.659 117.357 115.700 -0.003 0.000 3.021 151 S HA 0.292 4.761 4.470 -0.002 0.000 0.252 151 S C 0.852 175.463 174.600 0.018 0.000 0.996 151 S CA -0.460 57.742 58.200 0.003 0.000 1.084 151 S CB 0.030 63.228 63.200 -0.003 0.000 1.021 151 S HN 0.758 nan 8.310 nan 0.000 0.566 152 E N 1.529 121.739 120.200 0.017 0.000 2.097 152 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 152 E C 1.351 177.961 176.600 0.017 0.000 1.000 152 E CA 1.711 58.126 56.400 0.024 0.000 0.804 152 E CB -0.324 29.386 29.700 0.016 0.000 0.740 152 E HN 0.637 nan 8.360 nan 0.000 0.454 153 I N 1.339 121.914 120.570 0.009 0.000 2.163 153 I HA -0.257 3.912 4.170 -0.002 0.000 0.240 153 I C 1.956 178.078 176.117 0.008 0.000 1.081 153 I CA 1.057 62.358 61.300 0.002 0.000 1.353 153 I CB -0.212 37.787 38.000 -0.001 0.000 1.054 153 I HN 0.020 nan 8.210 nan 0.000 0.407 154 D N 0.913 121.322 120.400 0.015 0.000 2.149 154 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 154 D C 1.839 178.171 176.300 0.053 0.000 0.990 154 D CA 1.121 55.136 54.000 0.025 0.000 0.839 154 D CB -0.549 40.262 40.800 0.019 0.000 0.948 154 D HN 0.311 nan 8.370 nan 0.000 0.460 155 N N 0.775 119.523 118.700 0.079 0.000 2.094 155 N HA -0.163 4.575 4.740 -0.002 0.000 0.191 155 N C 1.886 177.437 175.510 0.068 0.000 1.023 155 N CA 0.468 53.620 53.050 0.169 0.000 0.857 155 N CB -0.562 38.072 38.487 0.244 0.000 1.013 155 N HN 0.220 nan 8.380 nan 0.000 0.426 156 L N 0.657 121.870 121.223 -0.016 0.000 2.044 156 L HA 0.061 4.400 4.340 -0.002 0.000 0.205 156 L C 2.091 178.931 176.870 -0.050 0.000 1.075 156 L CA 1.542 56.332 54.840 -0.084 0.000 0.747 156 L CB -0.892 41.130 42.059 -0.063 0.000 0.903 156 L HN 0.137 nan 8.230 nan 0.000 0.435 157 A N -0.315 122.499 122.820 -0.011 0.000 1.892 157 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 157 A C 2.267 179.864 177.584 0.023 0.000 1.188 157 A CA 2.165 54.203 52.037 0.003 0.000 0.631 157 A CB -1.173 17.833 19.000 0.011 0.000 0.822 157 A HN 0.533 nan 8.150 nan 0.000 0.447 158 L N -0.626 120.633 121.223 0.059 0.000 1.989 158 L HA -0.156 4.183 4.340 -0.002 0.000 0.211 158 L C 2.306 179.240 176.870 0.107 0.000 1.071 158 L CA 2.424 57.331 54.840 0.111 0.000 0.749 158 L CB -0.668 41.504 42.059 0.187 0.000 0.890 158 L HN 0.376 nan 8.230 nan 0.000 0.431 159 L N -0.879 120.357 121.223 0.021 0.000 2.042 159 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 159 L C 2.286 179.127 176.870 -0.047 0.000 1.076 159 L CA 2.531 57.303 54.840 -0.114 0.000 0.749 159 L CB -1.108 40.622 42.059 -0.548 0.000 0.893 159 L HN 0.398 nan 8.230 nan 0.000 0.432 160 T N 0.008 114.535 114.554 -0.044 0.000 2.684 160 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 160 T C 1.925 176.633 174.700 0.014 0.000 1.036 160 T CA 1.543 63.632 62.100 -0.019 0.000 1.148 160 T CB -0.646 68.208 68.868 -0.022 0.000 0.863 160 T HN 0.561 nan 8.240 nan 0.000 0.436 161 A N 1.214 124.052 122.820 0.030 0.000 1.940 161 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 161 A C 2.291 179.919 177.584 0.073 0.000 1.176 161 A CA 1.222 53.283 52.037 0.041 0.000 0.631 161 A CB -0.853 18.173 19.000 0.043 0.000 0.814 161 A HN 0.502 nan 8.150 nan 0.000 0.446 162 L N -1.296 120.003 121.223 0.128 0.000 2.201 162 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 162 L C 2.505 179.511 176.870 0.226 0.000 1.105 162 L CA 1.408 56.390 54.840 0.237 0.000 0.775 162 L CB -0.366 41.846 42.059 0.254 0.000 0.913 162 L HN 0.360 nan 8.230 nan 0.000 0.440 163 K N -0.198 120.271 120.400 0.116 0.000 2.116 163 K HA -0.109 4.210 4.320 -0.002 0.000 0.203 163 K C 1.634 178.271 176.600 0.062 0.000 1.052 163 K CA 1.029 57.368 56.287 0.086 0.000 0.952 163 K CB 0.062 32.582 32.500 0.035 0.000 0.729 163 K HN 0.168 nan 8.250 nan 0.000 0.446 164 D N 0.777 121.197 120.400 0.034 0.000 2.084 164 D HA -0.182 4.457 4.640 -0.002 0.000 0.194 164 D C 1.723 178.007 176.300 -0.027 0.000 0.990 164 D CA 1.287 55.288 54.000 0.003 0.000 0.826 164 D CB -0.040 40.756 40.800 -0.007 0.000 0.971 164 D HN 0.082 nan 8.370 nan 0.000 0.453 165 K N -0.740 119.623 120.400 -0.063 0.000 2.026 165 K HA -0.155 4.163 4.320 -0.002 0.000 0.208 165 K C 1.174 177.606 176.600 -0.279 0.000 1.048 165 K CA 1.277 57.422 56.287 -0.236 0.000 0.929 165 K CB -0.081 32.176 32.500 -0.406 0.000 0.713 165 K HN 0.198 nan 8.250 nan 0.000 0.439 166 Y N -0.431 119.880 120.300 0.019 0.000 2.481 166 Y HA 0.312 4.861 4.550 -0.002 0.000 0.247 166 Y C 0.414 176.325 175.900 0.018 0.000 1.151 166 Y CA 0.150 58.263 58.100 0.021 0.000 1.238 166 Y CB 1.397 39.874 38.460 0.029 0.000 1.179 166 Y HN 0.327 nan 8.280 nan 0.000 0.524 167 G N -0.242 108.638 108.800 0.135 0.000 2.712 167 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.686 167 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.686 167 G C 0.532 175.484 174.900 0.088 0.000 1.321 167 G CA -0.515 44.637 45.100 0.087 0.000 0.813 167 G HN -0.014 nan 8.290 nan 0.000 0.599 168 V N 1.191 121.137 119.914 0.053 0.000 2.220 168 V HA -0.277 3.842 4.120 -0.002 0.000 0.250 168 V C 3.037 179.155 176.094 0.040 0.000 1.056 168 V CA 3.390 65.713 62.300 0.039 0.000 1.016 168 V CB -0.993 30.844 31.823 0.022 0.000 0.639 168 V HN 1.088 nan 8.190 nan 0.000 0.446 169 S N -0.817 114.906 115.700 0.038 0.000 2.423 169 S HA -0.232 4.237 4.470 -0.002 0.000 0.231 169 S C 1.886 176.508 174.600 0.036 0.000 1.014 169 S CA 1.438 59.658 58.200 0.033 0.000 0.965 169 S CB -0.300 62.917 63.200 0.028 0.000 0.785 169 S HN 0.613 nan 8.310 nan 0.000 0.495 170 Q N 1.764 121.594 119.800 0.050 0.000 2.137 170 Q HA 0.132 4.471 4.340 -0.002 0.000 0.198 170 Q C 2.135 178.141 176.000 0.010 0.000 0.960 170 Q CA 1.480 57.301 55.803 0.030 0.000 0.847 170 Q CB -0.988 27.794 28.738 0.074 0.000 0.915 170 Q HN 0.467 nan 8.270 nan 0.000 0.448 171 G N 0.589 109.444 108.800 0.093 0.000 2.442 171 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.219 171 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.219 171 G C 1.378 176.333 174.900 0.091 0.000 1.141 171 G CA 1.200 46.376 45.100 0.126 0.000 0.763 171 G HN 0.413 nan 8.290 nan 0.000 0.554 172 M N 1.364 121.004 119.600 0.066 0.000 2.156 172 M HA 0.291 4.770 4.480 -0.002 0.000 0.264 172 M C 2.626 178.998 176.300 0.120 0.000 1.067 172 M CA 1.602 56.951 55.300 0.082 0.000 1.131 172 M CB -0.397 32.231 32.600 0.047 0.000 1.368 172 M HN 0.192 nan 8.290 nan 0.000 0.416 173 A N -1.149 121.704 122.820 0.055 0.000 1.968 173 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 173 A C 2.111 179.704 177.584 0.015 0.000 1.169 173 A CA 1.597 53.657 52.037 0.037 0.000 0.638 173 A CB -1.023 17.980 19.000 0.005 0.000 0.812 173 A HN 0.367 nan 8.150 nan 0.000 0.446 174 V N -1.359 118.530 119.914 -0.041 0.000 2.453 174 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 174 V C 2.191 178.304 176.094 0.032 0.000 1.048 174 V CA 1.766 64.015 62.300 -0.085 0.000 1.049 174 V CB -0.906 30.751 31.823 -0.278 0.000 0.672 174 V HN 0.633 nan 8.190 nan 0.000 0.457 175 F N 2.124 122.057 119.950 -0.028 0.000 2.126 175 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 175 F C 2.205 178.011 175.800 0.011 0.000 1.096 175 F CA 1.805 59.802 58.000 -0.006 0.000 1.255 175 F CB -0.239 38.764 39.000 0.003 0.000 0.997 175 F HN 0.234 nan 8.300 nan 0.000 0.479 176 N N 0.154 118.939 118.700 0.143 0.000 2.512 176 N HA -0.157 4.581 4.740 -0.002 0.000 0.183 176 N C 1.675 177.238 175.510 0.089 0.000 1.073 176 N CA 0.865 53.974 53.050 0.098 0.000 0.911 176 N CB -0.393 38.181 38.487 0.145 0.000 0.964 176 N HN 0.567 nan 8.380 nan 0.000 0.447 177 Q N 0.124 119.953 119.800 0.048 0.000 2.297 177 Q HA 0.160 4.499 4.340 -0.002 0.000 0.203 177 Q C 1.705 177.758 176.000 0.088 0.000 0.931 177 Q CA 0.262 56.129 55.803 0.107 0.000 0.885 177 Q CB 0.330 29.090 28.738 0.037 0.000 0.991 177 Q HN 0.266 nan 8.270 nan 0.000 0.498 178 L N 0.039 121.199 121.223 -0.104 0.000 2.202 178 L HA 0.082 4.421 4.340 -0.002 0.000 0.205 178 L C 1.003 177.584 176.870 -0.482 0.000 1.083 178 L CA 0.598 55.300 54.840 -0.230 0.000 0.790 178 L CB 0.281 42.206 42.059 -0.224 0.000 0.942 178 L HN -0.092 nan 8.230 nan 0.000 0.452 179 K N 0.814 120.869 120.400 -0.575 0.000 2.877 179 K HA 0.141 4.460 4.320 -0.002 0.000 0.176 179 K C -0.897 175.434 176.600 -0.449 0.000 1.075 179 K CA -0.798 55.073 56.287 -0.693 0.000 0.939 179 K CB -0.274 31.713 32.500 -0.856 0.000 1.237 179 K HN 0.060 nan 8.250 nan 0.000 0.607 180 W N 1.837 123.023 121.300 -0.191 0.000 2.124 180 W HA 0.136 4.795 4.660 -0.002 0.000 0.356 180 W C 0.938 177.405 176.519 -0.087 0.000 1.302 180 W CA -0.821 56.459 57.345 -0.109 0.000 1.293 180 W CB 0.002 29.417 29.460 -0.076 0.000 1.199 180 W HN 0.234 nan 8.180 nan 0.000 0.606 181 L N 2.117 123.489 121.223 0.249 0.000 2.145 181 L HA 0.196 4.535 4.340 -0.002 0.000 0.201 181 L C 0.587 177.560 176.870 0.171 0.000 1.075 181 L CA 1.364 56.286 54.840 0.136 0.000 0.773 181 L CB -0.525 41.600 42.059 0.110 0.000 0.936 181 L HN 0.448 nan 8.230 nan 0.000 0.451 182 V N -2.419 117.620 119.914 0.207 0.000 3.078 182 V HA 0.599 4.718 4.120 -0.002 0.000 0.311 182 V C -1.082 174.997 176.094 -0.025 0.000 1.138 182 V CA -0.915 61.473 62.300 0.147 0.000 1.007 182 V CB 1.602 33.471 31.823 0.076 0.000 1.045 182 V HN 0.272 nan 8.190 nan 0.000 0.432 183 N N 2.504 121.107 118.700 -0.162 0.000 2.480 183 N HA 0.540 5.279 4.740 -0.002 0.000 0.289 183 N C -2.160 173.226 175.510 -0.208 0.000 1.073 183 N CA -1.673 51.113 53.050 -0.441 0.000 0.885 183 N CB 2.694 40.682 38.487 -0.831 0.000 1.421 183 N HN 0.551 nan 8.380 nan 0.000 0.503 184 P HA -0.003 nan 4.420 nan 0.000 0.226 184 P C 0.782 178.025 177.300 -0.094 0.000 1.153 184 P CA 0.733 63.777 63.100 -0.094 0.000 0.777 184 P CB 0.226 31.881 31.700 -0.075 0.000 0.794 185 S N -1.525 114.092 115.700 -0.138 0.000 2.575 185 S HA 0.365 4.834 4.470 -0.002 0.000 0.215 185 S C 1.067 175.623 174.600 -0.073 0.000 0.966 185 S CA -0.348 57.792 58.200 -0.099 0.000 0.911 185 S CB -0.658 62.475 63.200 -0.111 0.000 0.780 185 S HN 0.160 nan 8.310 nan 0.000 0.514 186 A N 3.258 126.038 122.820 -0.067 0.000 2.546 186 A HA 0.464 4.783 4.320 -0.002 0.000 0.243 186 A C -2.209 175.369 177.584 -0.011 0.000 1.063 186 A CA -0.972 51.055 52.037 -0.017 0.000 0.757 186 A CB -0.641 18.368 19.000 0.015 0.000 0.991 186 A HN 0.350 nan 8.150 nan 0.000 0.503 187 P HA 0.258 nan 4.420 nan 0.000 0.267 187 P C -0.071 177.229 177.300 -0.001 0.000 1.205 187 P CA 0.228 63.327 63.100 -0.003 0.000 0.765 187 P CB 0.689 32.388 31.700 -0.001 0.000 0.828 188 T N -1.390 113.163 114.554 -0.002 0.000 2.885 188 T HA 0.322 4.671 4.350 -0.002 0.000 0.285 188 T C 1.036 175.734 174.700 -0.002 0.000 1.019 188 T CA -0.551 61.547 62.100 -0.002 0.000 1.010 188 T CB 1.134 70.002 68.868 0.001 0.000 1.022 188 T HN 0.135 nan 8.240 nan 0.000 0.466 189 T N 1.652 116.204 114.554 -0.004 0.000 2.821 189 T HA 0.139 4.488 4.350 -0.002 0.000 0.267 189 T C 0.795 175.496 174.700 0.002 0.000 1.046 189 T CA 0.868 62.966 62.100 -0.003 0.000 1.139 189 T CB -0.372 68.492 68.868 -0.007 0.000 0.871 189 T HN 0.568 nan 8.240 nan 0.000 0.454 190 I N 1.588 122.161 120.570 0.005 0.000 2.331 190 I HA 0.436 4.605 4.170 -0.002 0.000 0.292 190 I C 0.435 176.559 176.117 0.012 0.000 0.998 190 I CA -1.069 60.238 61.300 0.011 0.000 1.267 190 I CB 1.190 39.202 38.000 0.020 0.000 1.386 190 I HN 0.071 nan 8.210 nan 0.000 0.476 191 A N 5.215 128.041 122.820 0.011 0.000 2.425 191 A HA 0.207 4.526 4.320 -0.002 0.000 0.242 191 A C 1.319 178.911 177.584 0.014 0.000 1.077 191 A CA -0.126 51.917 52.037 0.009 0.000 0.781 191 A CB 0.618 19.622 19.000 0.007 0.000 1.020 191 A HN 0.824 nan 8.150 nan 0.000 0.494 192 V N 0.234 120.156 119.914 0.012 0.000 2.490 192 V HA -0.260 3.859 4.120 -0.002 0.000 0.250 192 V C 1.795 177.898 176.094 0.015 0.000 1.061 192 V CA 2.449 64.758 62.300 0.016 0.000 1.064 192 V CB -1.325 30.505 31.823 0.012 0.000 0.670 192 V HN 0.863 nan 8.190 nan 0.000 0.461 193 Q N 0.862 120.669 119.800 0.011 0.000 2.234 193 Q HA -0.138 4.201 4.340 -0.002 0.000 0.206 193 Q C 2.171 178.179 176.000 0.013 0.000 0.980 193 Q CA 2.164 57.973 55.803 0.010 0.000 0.869 193 Q CB -0.367 28.376 28.738 0.008 0.000 0.912 193 Q HN 0.786 nan 8.270 nan 0.000 0.436 194 E N 0.077 120.286 120.200 0.016 0.000 2.045 194 E HA 0.071 4.420 4.350 -0.002 0.000 0.190 194 E C 0.637 177.252 176.600 0.025 0.000 0.968 194 E CA 1.162 57.573 56.400 0.019 0.000 0.813 194 E CB 0.241 29.953 29.700 0.019 0.000 0.780 194 E HN 0.331 nan 8.360 nan 0.000 0.455 195 S N 0.103 115.823 115.700 0.032 0.000 2.636 195 S HA 0.412 4.881 4.470 -0.002 0.000 0.266 195 S C -1.115 173.519 174.600 0.057 0.000 1.147 195 S CA -1.052 57.173 58.200 0.042 0.000 0.815 195 S CB 1.378 64.608 63.200 0.049 0.000 1.119 195 S HN 0.302 nan 8.310 nan 0.000 0.470 196 N N -0.981 117.762 118.700 0.072 0.000 2.405 196 N HA 0.574 5.312 4.740 -0.002 0.000 0.285 196 N C -1.666 173.944 175.510 0.168 0.000 1.262 196 N CA -1.016 52.097 53.050 0.105 0.000 0.773 196 N CB 0.847 39.385 38.487 0.084 0.000 1.490 196 N HN 0.600 nan 8.380 nan 0.000 0.486 197 Y N 1.350 121.678 120.300 0.047 0.000 2.425 197 Y HA 0.249 4.798 4.550 -0.002 0.000 0.331 197 Y C -1.426 174.510 175.900 0.060 0.000 1.157 197 Y CA -1.491 56.648 58.100 0.066 0.000 1.372 197 Y CB 0.864 39.385 38.460 0.102 0.000 1.253 197 Y HN 0.621 nan 8.280 nan 0.000 0.536 198 P HA 0.037 nan 4.420 nan 0.000 0.234 198 P C -0.290 176.831 177.300 -0.298 0.000 1.175 198 P CA 0.681 63.635 63.100 -0.243 0.000 0.801 198 P CB 0.569 32.122 31.700 -0.244 0.000 0.891 199 L N 0.141 121.046 121.223 -0.530 0.000 2.417 199 L HA 0.261 4.599 4.340 -0.002 0.000 0.268 199 L C 0.622 177.388 176.870 -0.175 0.000 1.158 199 L CA -0.266 54.326 54.840 -0.413 0.000 0.819 199 L CB 0.323 42.032 42.059 -0.584 0.000 1.112 199 L HN -0.201 nan 8.230 nan 0.000 0.458 200 K N 1.740 121.967 120.400 -0.289 0.000 2.324 200 K HA 0.592 4.911 4.320 -0.002 0.000 0.253 200 K C -1.264 175.191 176.600 -0.241 0.000 0.932 200 K CA -0.313 55.934 56.287 -0.067 0.000 0.799 200 K CB 1.517 34.014 32.500 -0.004 0.000 1.154 200 K HN 0.127 nan 8.250 nan 0.000 0.425 201 F N 0.730 120.722 119.950 0.069 0.000 2.541 201 F HA 0.380 4.906 4.527 -0.002 0.000 0.331 201 F C 0.828 176.662 175.800 0.057 0.000 1.057 201 F CA -0.919 57.121 58.000 0.067 0.000 0.975 201 F CB 1.010 40.063 39.000 0.088 0.000 1.246 201 F HN 0.411 nan 8.300 nan 0.000 0.484 202 N N 1.096 119.931 118.700 0.226 0.000 2.520 202 N HA 0.045 4.784 4.740 -0.002 0.000 0.273 202 N C -0.459 175.148 175.510 0.160 0.000 1.155 202 N CA 0.154 53.291 53.050 0.146 0.000 0.967 202 N CB 1.043 39.591 38.487 0.102 0.000 1.092 202 N HN 0.724 nan 8.380 nan 0.000 0.457 203 Q N 1.284 121.162 119.800 0.130 0.000 2.157 203 Q HA 0.188 4.527 4.340 -0.002 0.000 0.229 203 Q C -0.330 175.736 176.000 0.110 0.000 0.827 203 Q CA -0.065 55.817 55.803 0.132 0.000 1.055 203 Q CB 0.558 29.372 28.738 0.128 0.000 1.157 203 Q HN 0.535 nan 8.270 nan 0.000 0.482 204 Q N -0.086 119.762 119.800 0.079 0.000 2.112 204 Q HA 0.125 4.464 4.340 -0.002 0.000 0.222 204 Q C -0.586 175.427 176.000 0.022 0.000 0.798 204 Q CA -0.154 55.680 55.803 0.052 0.000 1.060 204 Q CB 0.692 29.455 28.738 0.042 0.000 1.184 204 Q HN 0.316 nan 8.270 nan 0.000 0.475 205 N N 0.328 119.041 118.700 0.022 0.000 2.705 205 N HA -0.183 4.556 4.740 -0.002 0.000 0.255 205 N C -0.172 175.338 175.510 0.000 0.000 1.008 205 N CA 0.846 53.892 53.050 -0.008 0.000 0.742 205 N CB -1.049 37.398 38.487 -0.067 0.000 0.906 205 N HN 0.004 nan 8.380 nan 0.000 0.541 206 S N -0.301 115.411 115.700 0.019 0.000 2.507 206 S HA -0.165 4.304 4.470 -0.002 0.000 0.235 206 S C 1.608 176.214 174.600 0.010 0.000 0.988 206 S CA 0.906 59.115 58.200 0.016 0.000 0.944 206 S CB -0.090 63.124 63.200 0.024 0.000 0.762 206 S HN 0.768 nan 8.310 nan 0.000 0.526 207 Q N 0.803 120.608 119.800 0.009 0.000 2.515 207 Q HA 0.081 4.420 4.340 -0.002 0.000 0.214 207 Q C 0.498 176.495 176.000 -0.004 0.000 0.971 207 Q CA 0.592 56.398 55.803 0.004 0.000 0.952 207 Q CB -0.418 28.324 28.738 0.007 0.000 0.999 207 Q HN 0.225 nan 8.270 nan 0.000 0.524 208 T N 0.000 114.549 114.554 -0.009 0.000 3.816 208 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 208 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 208 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658