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 1pgl_1_1 DATA FIRST_RESID 1 DATA SEQUENCE SISQQTVWNQ MATVRTPLNF DSSKQSFCQF SVDLLGGGIS VDKTGDWITL DATA SEQUENCE VQNSPISNLL RVAAWKKGCL MVKVVMSGNA AVKRSDWASL VQVFLTNSNS DATA SEQUENCE TEHFDACRWT KSEPHSWELI FPIEVCGPNN GFEMWSSEWA NQTSWHLSFL DATA SEQUENCE VDNPKQSTTF DVLLGISQNF EIAGNTLMPA FSVPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 I N 4.286 124.861 120.570 0.008 0.000 2.648 2 I HA 0.444 4.614 4.170 0.000 0.000 0.284 2 I C 0.706 176.819 176.117 -0.007 0.000 1.153 2 I CA 0.999 62.300 61.300 0.003 0.000 1.426 2 I CB 0.926 38.931 38.000 0.007 0.000 1.381 2 I HN 0.667 nan 8.210 nan 0.000 0.571 3 S N 5.379 121.072 115.700 -0.013 0.000 2.565 3 S HA 0.706 5.176 4.470 0.000 0.000 0.274 3 S C -1.125 173.460 174.600 -0.025 0.000 1.144 3 S CA -0.948 57.236 58.200 -0.026 0.000 0.849 3 S CB 1.690 64.873 63.200 -0.028 0.000 1.103 3 S HN 0.669 nan 8.310 nan 0.000 0.455 4 Q N 0.633 120.410 119.800 -0.038 0.000 2.352 4 Q HA 0.323 4.663 4.340 0.000 0.000 0.270 4 Q C -1.581 174.395 176.000 -0.040 0.000 1.006 4 Q CA -0.535 55.251 55.803 -0.028 0.000 0.880 4 Q CB 1.835 30.562 28.738 -0.018 0.000 1.392 4 Q HN 0.807 nan 8.270 nan 0.000 0.401 5 Q N 1.283 121.068 119.800 -0.024 0.000 2.352 5 Q HA 0.143 4.483 4.340 0.000 0.000 0.260 5 Q C -0.287 175.713 176.000 0.001 0.000 0.976 5 Q CA 0.837 56.628 55.803 -0.020 0.000 0.881 5 Q CB 0.812 29.548 28.738 -0.003 0.000 1.235 5 Q HN 0.951 nan 8.270 nan 0.000 0.419 6 T N -0.832 113.729 114.554 0.012 0.000 3.996 6 T HA -0.150 4.200 4.350 0.000 0.000 0.348 6 T C -0.192 174.592 174.700 0.140 0.000 0.757 6 T CA 0.895 63.060 62.100 0.108 0.000 1.898 6 T CB -1.701 67.239 68.868 0.119 0.000 1.861 6 T HN 0.554 nan 8.240 nan 0.000 0.821 7 V N -0.302 119.627 119.914 0.025 0.000 2.325 7 V HA 0.720 4.840 4.120 0.000 0.000 0.280 7 V C -0.224 175.877 176.094 0.011 0.000 1.016 7 V CA -1.009 61.330 62.300 0.065 0.000 0.818 7 V CB 0.583 32.423 31.823 0.029 0.000 1.019 7 V HN 0.396 nan 8.190 nan 0.000 0.434 8 W N 3.462 124.739 121.300 -0.039 0.000 2.365 8 W HA 0.574 5.234 4.660 0.000 0.000 0.410 8 W C 0.476 176.966 176.519 -0.048 0.000 1.634 8 W CA -0.558 56.757 57.345 -0.051 0.000 1.761 8 W CB 0.809 30.236 29.460 -0.055 0.000 1.485 8 W HN 0.505 nan 8.180 nan 0.000 0.706 9 N N 0.062 118.901 118.700 0.232 0.000 2.225 9 N HA 0.199 4.939 4.740 0.000 0.000 0.298 9 N C -1.299 174.257 175.510 0.076 0.000 1.076 9 N CA -0.818 52.293 53.050 0.101 0.000 0.792 9 N CB 1.920 40.432 38.487 0.041 0.000 1.498 9 N HN 0.318 nan 8.380 nan 0.000 0.474 10 Q N 1.748 121.566 119.800 0.030 0.000 2.332 10 Q HA 0.135 4.475 4.340 0.000 0.000 0.263 10 Q C 0.446 176.442 176.000 -0.008 0.000 0.979 10 Q CA 0.415 56.219 55.803 0.001 0.000 0.885 10 Q CB 1.885 30.613 28.738 -0.016 0.000 1.218 10 Q HN 0.541 nan 8.270 nan 0.000 0.405 11 M N 0.646 120.241 119.600 -0.009 0.000 2.777 11 M HA 0.315 4.795 4.480 0.000 0.000 0.244 11 M C -0.586 175.704 176.300 -0.018 0.000 1.457 11 M CA 0.671 55.960 55.300 -0.017 0.000 1.174 11 M CB 1.026 33.625 32.600 -0.002 0.000 1.321 11 M HN 0.670 nan 8.290 nan 0.000 0.546 12 A N -0.244 122.575 122.820 -0.002 0.000 2.610 12 A HA 0.673 4.993 4.320 0.000 0.000 0.291 12 A C -1.141 176.441 177.584 -0.004 0.000 1.086 12 A CA -0.402 51.635 52.037 0.000 0.000 0.677 12 A CB 1.405 20.423 19.000 0.029 0.000 1.278 12 A HN 0.161 nan 8.150 nan 0.000 0.414 13 T N 0.977 115.519 114.554 -0.019 0.000 3.031 13 T HA 0.527 4.877 4.350 0.000 0.000 0.305 13 T C -1.279 173.386 174.700 -0.058 0.000 0.985 13 T CA -0.276 61.804 62.100 -0.033 0.000 1.008 13 T CB 1.165 70.008 68.868 -0.041 0.000 1.005 13 T HN 0.750 nan 8.240 nan 0.000 0.444 14 V N 4.252 124.109 119.914 -0.094 0.000 2.384 14 V HA 0.613 4.733 4.120 0.000 0.000 0.287 14 V C 0.053 176.095 176.094 -0.087 0.000 1.020 14 V CA -0.867 61.309 62.300 -0.208 0.000 0.850 14 V CB 1.517 32.898 31.823 -0.737 0.000 0.987 14 V HN 0.562 nan 8.190 nan 0.000 0.436 15 R N 2.553 123.042 120.500 -0.018 0.000 2.338 15 R HA 0.424 4.764 4.340 0.000 0.000 0.317 15 R C -0.036 176.261 176.300 -0.005 0.000 0.968 15 R CA -0.361 55.732 56.100 -0.012 0.000 0.849 15 R CB 1.606 31.888 30.300 -0.031 0.000 1.128 15 R HN 0.734 nan 8.270 nan 0.000 0.448 16 T N 6.412 120.912 114.554 -0.089 0.000 2.946 16 T HA 0.105 4.455 4.350 0.000 0.000 0.311 16 T C -2.179 172.243 174.700 -0.464 0.000 1.063 16 T CA -0.433 61.440 62.100 -0.377 0.000 1.139 16 T CB 0.511 69.244 68.868 -0.225 0.000 0.994 16 T HN 0.420 nan 8.240 nan 0.000 0.547 17 P HA 0.066 nan 4.420 nan 0.000 0.267 17 P C 0.759 177.930 177.300 -0.215 0.000 1.209 17 P CA 0.060 62.873 63.100 -0.478 0.000 0.763 17 P CB 0.503 31.832 31.700 -0.619 0.000 0.816 18 L N 2.896 124.040 121.223 -0.131 0.000 2.131 18 L HA -0.189 4.151 4.340 0.000 0.000 0.210 18 L C 1.667 178.516 176.870 -0.034 0.000 1.092 18 L CA 1.585 56.383 54.840 -0.069 0.000 0.759 18 L CB -0.761 41.267 42.059 -0.053 0.000 0.903 18 L HN 0.451 nan 8.230 nan 0.000 0.435 19 N N -0.772 117.905 118.700 -0.038 0.000 2.327 19 N HA -0.059 4.681 4.740 0.000 0.000 0.231 19 N C 0.031 175.528 175.510 -0.022 0.000 1.130 19 N CA -0.464 52.568 53.050 -0.029 0.000 0.845 19 N CB -0.545 37.919 38.487 -0.038 0.000 1.073 19 N HN 0.063 nan 8.380 nan 0.000 0.496 20 F N 1.745 121.606 119.950 -0.148 0.000 2.578 20 F HA 0.136 4.663 4.527 0.000 0.000 0.376 20 F C 0.161 175.900 175.800 -0.101 0.000 1.085 20 F CA -0.276 57.636 58.000 -0.148 0.000 1.260 20 F CB 0.575 39.469 39.000 -0.176 0.000 1.095 20 F HN 0.032 nan 8.300 nan 0.000 0.573 21 D N 4.199 124.117 120.400 -0.803 0.000 2.454 21 D HA 0.207 4.847 4.640 0.000 0.000 0.225 21 D C 0.663 176.516 176.300 -0.745 0.000 1.081 21 D CA -0.240 53.427 54.000 -0.556 0.000 0.864 21 D CB 1.302 41.893 40.800 -0.348 0.000 1.040 21 D HN 0.551 nan 8.370 nan 0.000 0.517 22 S N 1.895 117.376 115.700 -0.366 0.000 2.380 22 S HA -0.279 4.192 4.470 0.000 0.000 0.229 22 S C 2.069 176.581 174.600 -0.148 0.000 1.043 22 S CA 1.672 59.805 58.200 -0.111 0.000 1.038 22 S CB -0.422 62.803 63.200 0.041 0.000 0.872 22 S HN 0.708 nan 8.310 nan 0.000 0.456 23 S N 2.488 118.099 115.700 -0.149 0.000 2.374 23 S HA -0.236 4.234 4.470 0.000 0.000 0.227 23 S C 1.661 176.181 174.600 -0.134 0.000 1.037 23 S CA 1.428 59.561 58.200 -0.111 0.000 1.024 23 S CB -0.446 62.697 63.200 -0.094 0.000 0.861 23 S HN 0.591 nan 8.310 nan 0.000 0.456 24 K N 1.576 121.848 120.400 -0.213 0.000 1.985 24 K HA -0.035 4.285 4.320 0.000 0.000 0.210 24 K C 1.217 177.716 176.600 -0.169 0.000 1.047 24 K CA 1.406 57.578 56.287 -0.192 0.000 0.932 24 K CB -0.214 32.140 32.500 -0.244 0.000 0.716 24 K HN 0.844 nan 8.250 nan 0.000 0.439 25 Q N -1.031 118.631 119.800 -0.230 0.000 2.482 25 Q HA 0.275 4.615 4.340 0.000 0.000 0.286 25 Q C -0.006 175.998 176.000 0.007 0.000 1.007 25 Q CA -0.516 55.196 55.803 -0.152 0.000 0.801 25 Q CB 1.831 30.395 28.738 -0.290 0.000 1.455 25 Q HN 0.017 nan 8.270 nan 0.000 0.398 26 S N -0.064 115.695 115.700 0.099 0.000 2.501 26 S HA 0.179 4.649 4.470 0.000 0.000 0.220 26 S C 0.384 175.185 174.600 0.335 0.000 0.997 26 S CA 0.142 58.507 58.200 0.276 0.000 0.919 26 S CB -0.472 62.866 63.200 0.229 0.000 0.778 26 S HN 0.532 nan 8.310 nan 0.000 0.523 27 F N 0.894 121.022 119.950 0.297 0.000 2.639 27 F HA 0.872 5.399 4.527 0.000 0.000 0.339 27 F C -0.410 175.508 175.800 0.196 0.000 1.071 27 F CA -1.663 56.420 58.000 0.139 0.000 0.994 27 F CB 0.856 39.944 39.000 0.147 0.000 1.341 27 F HN 0.244 nan 8.300 nan 0.000 0.498 28 C N -0.398 119.144 119.300 0.403 0.000 3.241 28 C HA 0.865 5.325 4.460 0.000 0.000 0.312 28 C C -1.617 173.768 174.990 0.659 0.000 1.350 28 C CA -0.630 58.656 59.018 0.447 0.000 1.415 28 C CB 1.482 29.340 27.740 0.195 0.000 1.770 28 C HN 1.044 nan 8.230 nan 0.000 0.466 29 Q N 0.748 120.951 119.800 0.672 0.000 2.389 29 Q HA 0.818 5.158 4.340 0.000 0.000 0.277 29 Q C -1.201 175.008 176.000 0.348 0.000 1.082 29 Q CA -0.290 55.813 55.803 0.499 0.000 0.810 29 Q CB 2.807 31.766 28.738 0.369 0.000 1.374 29 Q HN 0.875 nan 8.270 nan 0.000 0.422 30 F N -1.564 118.407 119.950 0.034 0.000 2.662 30 F HA 0.865 5.392 4.527 0.000 0.000 0.312 30 F C -1.070 174.760 175.800 0.050 0.000 1.113 30 F CA -0.949 56.918 58.000 -0.222 0.000 0.951 30 F CB 1.979 40.603 39.000 -0.627 0.000 1.344 30 F HN 0.450 nan 8.300 nan 0.000 0.462 31 S N 1.667 117.417 115.700 0.084 0.000 2.548 31 S HA 0.779 5.249 4.470 0.000 0.000 0.276 31 S C -1.966 172.779 174.600 0.242 0.000 1.129 31 S CA -0.516 57.749 58.200 0.107 0.000 0.931 31 S CB 1.658 64.921 63.200 0.105 0.000 1.068 31 S HN 0.815 nan 8.310 nan 0.000 0.480 32 V N 3.872 123.960 119.914 0.290 0.000 2.398 32 V HA 0.436 4.556 4.120 0.000 0.000 0.286 32 V C -0.340 175.897 176.094 0.238 0.000 1.026 32 V CA -0.769 61.695 62.300 0.274 0.000 0.868 32 V CB 1.651 33.659 31.823 0.307 0.000 0.982 32 V HN 0.938 nan 8.190 nan 0.000 0.443 33 D N 4.445 124.950 120.400 0.175 0.000 2.441 33 D HA 0.167 4.807 4.640 0.000 0.000 0.221 33 D C 0.894 177.209 176.300 0.024 0.000 1.156 33 D CA -0.395 53.628 54.000 0.039 0.000 0.896 33 D CB 1.271 42.130 40.800 0.098 0.000 1.028 33 D HN 0.231 nan 8.370 nan 0.000 0.509 34 L N 3.541 124.803 121.223 0.065 0.000 2.081 34 L HA -0.171 4.170 4.340 0.000 0.000 0.212 34 L C 2.058 178.968 176.870 0.066 0.000 1.080 34 L CA 1.534 56.429 54.840 0.092 0.000 0.754 34 L CB -0.696 41.459 42.059 0.160 0.000 0.893 34 L HN 0.569 nan 8.230 nan 0.000 0.433 35 L N -2.425 118.856 121.223 0.096 0.000 2.463 35 L HA 0.154 4.494 4.340 0.000 0.000 0.219 35 L C 2.195 179.002 176.870 -0.105 0.000 1.088 35 L CA 0.636 55.538 54.840 0.103 0.000 0.849 35 L CB -0.579 41.640 42.059 0.267 0.000 1.012 35 L HN 0.284 nan 8.230 nan 0.000 0.468 36 G N -0.878 107.745 108.800 -0.294 0.000 2.744 36 G HA2 0.244 4.204 3.960 0.000 0.000 0.211 36 G HA3 0.244 4.204 3.960 0.000 0.000 0.211 36 G C 1.260 175.857 174.900 -0.504 0.000 1.146 36 G CA 0.589 45.137 45.100 -0.920 0.000 0.787 36 G HN 0.421 nan 8.290 nan 0.000 0.534 37 G N -1.031 107.622 108.800 -0.245 0.000 2.136 37 G HA2 0.100 4.060 3.960 0.000 0.000 0.242 37 G HA3 0.100 4.060 3.960 0.000 0.000 0.242 37 G C 0.543 175.372 174.900 -0.119 0.000 0.989 37 G CA 0.304 45.299 45.100 -0.175 0.000 0.682 37 G HN 1.103 nan 8.290 nan 0.000 0.522 38 G N -0.944 107.818 108.800 -0.063 0.000 2.489 38 G HA2 0.744 4.704 3.960 0.000 0.000 0.327 38 G HA3 0.744 4.704 3.960 0.000 0.000 0.327 38 G C -0.482 174.451 174.900 0.055 0.000 1.189 38 G CA -1.055 44.042 45.100 -0.004 0.000 0.962 38 G HN 0.582 nan 8.290 nan 0.000 0.486 39 I N 0.511 121.109 120.570 0.047 0.000 2.465 39 I HA 0.351 4.521 4.170 0.000 0.000 0.291 39 I C -0.240 175.895 176.117 0.031 0.000 1.014 39 I CA -0.547 60.793 61.300 0.066 0.000 1.093 39 I CB 2.364 40.381 38.000 0.029 0.000 1.267 39 I HN 0.291 nan 8.210 nan 0.000 0.431 40 S N 4.849 120.574 115.700 0.042 0.000 2.503 40 S HA 0.770 5.240 4.470 0.000 0.000 0.301 40 S C -0.441 174.069 174.600 -0.150 0.000 1.087 40 S CA -0.654 57.532 58.200 -0.023 0.000 1.042 40 S CB 2.277 65.493 63.200 0.026 0.000 1.043 40 S HN 0.478 nan 8.310 nan 0.000 0.489 41 V N -0.351 119.404 119.914 -0.264 0.000 3.160 41 V HA 0.676 4.796 4.120 0.000 0.000 0.310 41 V C -0.582 175.367 176.094 -0.240 0.000 1.181 41 V CA -1.100 60.841 62.300 -0.598 0.000 1.047 41 V CB 1.418 32.447 31.823 -1.323 0.000 1.068 41 V HN 0.586 nan 8.190 nan 0.000 0.441 42 D N 0.639 120.999 120.400 -0.066 0.000 2.369 42 D HA 0.315 4.955 4.640 0.000 0.000 0.241 42 D C 0.546 177.064 176.300 0.364 0.000 1.271 42 D CA -0.030 54.175 54.000 0.341 0.000 0.942 42 D CB 0.655 41.917 40.800 0.770 0.000 1.129 42 D HN 0.650 nan 8.370 nan 0.000 0.476 43 K N -0.124 120.449 120.400 0.287 0.000 2.514 43 K HA 0.069 4.389 4.320 0.000 0.000 0.207 43 K C 0.911 177.632 176.600 0.202 0.000 1.035 43 K CA -0.035 56.380 56.287 0.214 0.000 1.113 43 K CB 0.518 33.095 32.500 0.127 0.000 0.846 43 K HN 0.200 nan 8.250 nan 0.000 0.491 44 T N 0.598 115.330 114.554 0.297 0.000 3.118 44 T HA 0.068 4.418 4.350 0.000 0.000 0.260 44 T C 0.585 175.351 174.700 0.111 0.000 1.139 44 T CA 0.900 63.126 62.100 0.210 0.000 1.085 44 T CB 0.181 69.278 68.868 0.381 0.000 0.934 44 T HN 0.605 nan 8.240 nan 0.000 0.518 45 G N -0.223 108.642 108.800 0.108 0.000 2.333 45 G HA2 0.216 4.176 3.960 0.000 0.000 0.288 45 G HA3 0.216 4.176 3.960 0.000 0.000 0.288 45 G C -2.206 172.714 174.900 0.034 0.000 1.286 45 G CA -0.824 44.278 45.100 0.003 0.000 0.865 45 G HN 0.023 nan 8.290 nan 0.000 0.506 46 D N 0.856 121.246 120.400 -0.018 0.000 2.428 46 D HA 0.369 5.009 4.640 0.000 0.000 0.221 46 D C -0.457 175.858 176.300 0.026 0.000 1.123 46 D CA 0.105 54.138 54.000 0.054 0.000 0.869 46 D CB 0.556 41.377 40.800 0.036 0.000 1.032 46 D HN 0.267 nan 8.370 nan 0.000 0.506 47 W N 1.785 123.094 121.300 0.015 0.000 2.184 47 W HA 0.310 4.970 4.660 0.000 0.000 0.338 47 W C 0.767 177.266 176.519 -0.032 0.000 1.257 47 W CA -0.464 56.871 57.345 -0.017 0.000 1.243 47 W CB 0.588 30.033 29.460 -0.025 0.000 1.122 47 W HN 0.205 nan 8.180 nan 0.000 0.585 48 I N 3.320 124.012 120.570 0.203 0.000 2.502 48 I HA 0.180 4.350 4.170 0.000 0.000 0.276 48 I C 0.168 176.328 176.117 0.071 0.000 1.057 48 I CA -0.493 60.864 61.300 0.095 0.000 1.163 48 I CB 0.155 38.174 38.000 0.032 0.000 1.288 48 I HN 0.300 nan 8.210 nan 0.000 0.479 49 T N 3.212 117.800 114.554 0.056 0.000 2.945 49 T HA 0.850 5.200 4.350 0.000 0.000 0.286 49 T C -0.737 173.958 174.700 -0.008 0.000 1.025 49 T CA -0.833 61.265 62.100 -0.004 0.000 1.039 49 T CB 2.451 71.298 68.868 -0.036 0.000 1.068 49 T HN 0.295 nan 8.240 nan 0.000 0.497 50 L N 1.482 122.692 121.223 -0.022 0.000 2.588 50 L HA 0.622 4.962 4.340 0.000 0.000 0.263 50 L C -1.689 175.165 176.870 -0.027 0.000 0.935 50 L CA -0.604 54.224 54.840 -0.020 0.000 0.891 50 L CB 2.099 44.147 42.059 -0.018 0.000 1.318 50 L HN 0.663 nan 8.230 nan 0.000 0.409 51 V N 4.581 124.474 119.914 -0.036 0.000 2.328 51 V HA 0.464 4.584 4.120 0.000 0.000 0.278 51 V C 0.006 176.060 176.094 -0.067 0.000 1.021 51 V CA -0.508 61.759 62.300 -0.055 0.000 0.838 51 V CB 1.206 32.981 31.823 -0.081 0.000 0.999 51 V HN 0.830 nan 8.190 nan 0.000 0.447 52 Q N 3.244 123.009 119.800 -0.058 0.000 2.364 52 Q HA 0.217 4.557 4.340 0.000 0.000 0.267 52 Q C 0.517 176.467 176.000 -0.082 0.000 0.999 52 Q CA 0.164 55.935 55.803 -0.054 0.000 0.886 52 Q CB 0.343 29.058 28.738 -0.037 0.000 1.243 52 Q HN 0.552 nan 8.270 nan 0.000 0.415 53 N N 1.200 119.860 118.700 -0.066 0.000 3.091 53 N HA 0.026 4.766 4.740 0.000 0.000 0.301 53 N C -0.763 174.722 175.510 -0.042 0.000 1.325 53 N CA -0.031 52.972 53.050 -0.078 0.000 1.143 53 N CB -0.048 38.431 38.487 -0.013 0.000 1.450 53 N HN 0.543 nan 8.380 nan 0.000 0.542 54 S N -0.674 114.997 115.700 -0.047 0.000 2.624 54 S HA 0.324 4.794 4.470 0.000 0.000 0.263 54 S C -1.445 173.143 174.600 -0.020 0.000 1.287 54 S CA -0.954 57.233 58.200 -0.022 0.000 0.990 54 S CB 1.250 64.439 63.200 -0.018 0.000 0.950 54 S HN -0.047 nan 8.310 nan 0.000 0.561 55 P HA -0.095 nan 4.420 nan 0.000 0.215 55 P C 1.515 178.812 177.300 -0.005 0.000 1.157 55 P CA 0.699 63.802 63.100 0.006 0.000 0.874 55 P CB -0.043 31.664 31.700 0.011 0.000 0.790 56 I N -1.339 119.219 120.570 -0.021 0.000 2.315 56 I HA -0.159 4.011 4.170 0.000 0.000 0.248 56 I C 2.225 178.309 176.117 -0.055 0.000 1.117 56 I CA 1.492 62.767 61.300 -0.041 0.000 1.404 56 I CB -0.725 37.237 38.000 -0.063 0.000 1.071 56 I HN -0.159 nan 8.210 nan 0.000 0.419 57 S N 0.252 115.909 115.700 -0.072 0.000 2.383 57 S HA -0.167 4.303 4.470 0.000 0.000 0.227 57 S C 1.798 176.289 174.600 -0.182 0.000 1.026 57 S CA 1.969 60.095 58.200 -0.123 0.000 0.981 57 S CB -0.593 62.527 63.200 -0.134 0.000 0.818 57 S HN 0.651 nan 8.310 nan 0.000 0.472 58 N N 0.447 119.064 118.700 -0.137 0.000 2.216 58 N HA -0.013 4.727 4.740 0.000 0.000 0.183 58 N C 1.686 177.209 175.510 0.021 0.000 1.017 58 N CA 0.996 53.987 53.050 -0.099 0.000 0.861 58 N CB -0.173 38.339 38.487 0.043 0.000 0.986 58 N HN 0.241 nan 8.380 nan 0.000 0.428 59 L N 1.450 122.692 121.223 0.030 0.000 1.994 59 L HA -0.081 4.259 4.340 0.000 0.000 0.208 59 L C 1.832 178.755 176.870 0.089 0.000 1.071 59 L CA 1.457 56.344 54.840 0.079 0.000 0.745 59 L CB -0.444 41.667 42.059 0.087 0.000 0.892 59 L HN 0.162 nan 8.230 nan 0.000 0.431 60 L N -0.785 120.467 121.223 0.048 0.000 2.083 60 L HA -0.206 4.134 4.340 0.000 0.000 0.209 60 L C 2.733 179.607 176.870 0.007 0.000 1.083 60 L CA 1.331 56.207 54.840 0.059 0.000 0.752 60 L CB -0.546 41.520 42.059 0.012 0.000 0.899 60 L HN 0.251 nan 8.230 nan 0.000 0.433 61 R N -1.025 119.444 120.500 -0.051 0.000 2.189 61 R HA -0.064 4.276 4.340 0.000 0.000 0.223 61 R C 1.889 178.212 176.300 0.039 0.000 1.092 61 R CA 0.700 56.756 56.100 -0.072 0.000 0.989 61 R CB 0.021 30.233 30.300 -0.147 0.000 0.876 61 R HN 0.178 nan 8.270 nan 0.000 0.457 62 V N 0.093 120.064 119.914 0.096 0.000 3.643 62 V HA 0.257 4.377 4.120 0.000 0.000 0.280 62 V C 0.065 176.209 176.094 0.083 0.000 1.351 62 V CA 0.078 62.444 62.300 0.110 0.000 1.073 62 V CB 0.800 32.719 31.823 0.159 0.000 0.863 62 V HN 0.179 nan 8.190 nan 0.000 0.436 63 A N 0.064 122.942 122.820 0.096 0.000 2.310 63 A HA 0.669 4.989 4.320 0.000 0.000 0.300 63 A C 1.453 179.085 177.584 0.080 0.000 1.269 63 A CA 0.515 52.621 52.037 0.115 0.000 0.909 63 A CB 0.782 19.889 19.000 0.178 0.000 1.144 63 A HN 0.494 nan 8.150 nan 0.000 0.540 64 A N 3.263 126.103 122.820 0.034 0.000 1.865 64 A HA -0.025 4.295 4.320 0.000 0.000 0.217 64 A C 0.438 177.867 177.584 -0.258 0.000 1.191 64 A CA 0.849 52.811 52.037 -0.126 0.000 0.623 64 A CB -0.329 18.581 19.000 -0.150 0.000 0.826 64 A HN 0.828 nan 8.150 nan 0.000 0.444 65 W N -0.264 121.086 121.300 0.083 0.000 2.532 65 W HA 0.625 5.285 4.660 0.000 0.000 0.321 65 W C -0.095 176.582 176.519 0.262 0.000 1.037 65 W CA -0.601 56.827 57.345 0.139 0.000 1.220 65 W CB 1.285 30.716 29.460 -0.048 0.000 1.361 65 W HN -0.021 nan 8.180 nan 0.000 0.468 66 K N 2.614 123.307 120.400 0.488 0.000 2.340 66 K HA 0.730 5.050 4.320 0.000 0.000 0.244 66 K C -0.913 175.737 176.600 0.085 0.000 0.973 66 K CA -1.320 55.110 56.287 0.239 0.000 0.828 66 K CB 2.608 35.258 32.500 0.252 0.000 1.226 66 K HN 0.328 nan 8.250 nan 0.000 0.437 67 K N 0.672 120.864 120.400 -0.346 0.000 2.583 67 K HA 0.471 4.791 4.320 0.000 0.000 0.260 67 K C -1.157 175.211 176.600 -0.385 0.000 0.931 67 K CA -0.235 55.812 56.287 -0.399 0.000 0.849 67 K CB 1.602 33.560 32.500 -0.903 0.000 1.347 67 K HN 0.810 nan 8.250 nan 0.000 0.425 68 G N 1.440 110.198 108.800 -0.070 0.000 2.373 68 G HA2 -0.047 3.913 3.960 0.000 0.000 0.634 68 G HA3 -0.047 3.913 3.960 0.000 0.000 0.634 68 G C -1.074 174.016 174.900 0.317 0.000 1.267 68 G CA -0.610 44.547 45.100 0.094 0.000 1.008 68 G HN 0.754 nan 8.290 nan 0.000 0.497 69 C N -0.255 119.211 119.300 0.277 0.000 2.364 69 C HA 0.893 5.353 4.460 0.000 0.000 0.356 69 C C 0.674 175.725 174.990 0.101 0.000 1.201 69 C CA -0.362 58.766 59.018 0.183 0.000 2.227 69 C CB 0.222 28.012 27.740 0.084 0.000 2.387 69 C HN 0.703 nan 8.230 nan 0.000 0.546 70 L N 1.741 122.954 121.223 -0.017 0.000 2.393 70 L HA 0.595 4.935 4.340 0.000 0.000 0.260 70 L C -0.660 176.130 176.870 -0.135 0.000 1.002 70 L CA -0.582 54.160 54.840 -0.163 0.000 0.818 70 L CB 1.837 43.774 42.059 -0.205 0.000 1.369 70 L HN 0.507 nan 8.230 nan 0.000 0.412 71 M N 1.976 121.471 119.600 -0.175 0.000 2.364 71 M HA 0.586 5.066 4.480 0.000 0.000 0.334 71 M C -1.225 175.050 176.300 -0.043 0.000 1.107 71 M CA -0.466 54.747 55.300 -0.145 0.000 0.988 71 M CB 1.785 34.213 32.600 -0.287 0.000 1.673 71 M HN 0.185 nan 8.290 nan 0.000 0.441 72 V N 4.289 124.085 119.914 -0.197 0.000 2.555 72 V HA 0.621 4.741 4.120 0.000 0.000 0.302 72 V C -0.746 175.182 176.094 -0.277 0.000 1.038 72 V CA -0.910 61.202 62.300 -0.313 0.000 0.887 72 V CB 1.902 33.210 31.823 -0.858 0.000 0.991 72 V HN 0.792 nan 8.190 nan 0.000 0.434 73 K N 3.408 123.690 120.400 -0.196 0.000 2.471 73 K HA 0.749 5.069 4.320 0.000 0.000 0.252 73 K C -1.868 174.632 176.600 -0.167 0.000 0.938 73 K CA -0.461 55.643 56.287 -0.305 0.000 0.796 73 K CB 2.173 34.188 32.500 -0.809 0.000 1.161 73 K HN 0.485 nan 8.250 nan 0.000 0.425 74 V N 4.260 124.166 119.914 -0.013 0.000 2.459 74 V HA 0.438 4.558 4.120 0.000 0.000 0.295 74 V C -0.700 175.427 176.094 0.054 0.000 1.029 74 V CA -0.868 61.508 62.300 0.128 0.000 0.874 74 V CB 1.697 33.762 31.823 0.403 0.000 0.985 74 V HN 0.528 nan 8.190 nan 0.000 0.438 75 V N 5.645 125.510 119.914 -0.081 0.000 2.407 75 V HA 0.454 4.574 4.120 0.000 0.000 0.291 75 V C -0.082 175.741 176.094 -0.452 0.000 1.018 75 V CA -0.486 61.673 62.300 -0.235 0.000 0.842 75 V CB 1.732 33.424 31.823 -0.217 0.000 0.996 75 V HN 0.824 nan 8.190 nan 0.000 0.426 76 M N 4.385 123.463 119.600 -0.871 0.000 2.113 76 M HA 0.482 4.962 4.480 0.000 0.000 0.352 76 M C -0.452 175.387 176.300 -0.770 0.000 1.170 76 M CA 0.273 54.878 55.300 -1.157 0.000 1.053 76 M CB 1.146 32.560 32.600 -1.975 0.000 1.601 76 M HN 0.607 nan 8.290 nan 0.000 0.459 77 S N 3.925 119.276 115.700 -0.581 0.000 2.474 77 S HA 0.716 5.186 4.470 0.000 0.000 0.321 77 S C 0.370 174.794 174.600 -0.292 0.000 1.080 77 S CA -0.779 57.209 58.200 -0.354 0.000 1.106 77 S CB 1.350 64.393 63.200 -0.262 0.000 0.984 77 S HN 0.887 nan 8.310 nan 0.000 0.464 78 G N 1.695 110.402 108.800 -0.155 0.000 2.606 78 G HA2 0.289 4.249 3.960 0.000 0.000 0.262 78 G HA3 0.289 4.249 3.960 0.000 0.000 0.262 78 G C -0.231 174.727 174.900 0.097 0.000 1.394 78 G CA -0.656 44.462 45.100 0.029 0.000 1.044 78 G HN 0.548 nan 8.290 nan 0.000 0.553 79 N N 0.529 119.372 118.700 0.238 0.000 2.415 79 N HA 0.300 5.040 4.740 0.000 0.000 0.250 79 N C 1.185 176.862 175.510 0.280 0.000 1.127 79 N CA 0.188 53.353 53.050 0.191 0.000 0.945 79 N CB 1.103 39.681 38.487 0.151 0.000 1.196 79 N HN 0.425 nan 8.380 nan 0.000 0.499 80 A N 3.440 126.318 122.820 0.098 0.000 2.121 80 A HA -0.011 4.309 4.320 0.000 0.000 0.218 80 A C 1.917 179.504 177.584 0.006 0.000 1.154 80 A CA 1.421 53.431 52.037 -0.044 0.000 0.679 80 A CB -0.356 18.568 19.000 -0.127 0.000 0.795 80 A HN 0.686 nan 8.150 nan 0.000 0.458 81 A N -0.561 122.304 122.820 0.074 0.000 2.066 81 A HA 0.302 4.623 4.320 0.000 0.000 0.218 81 A C 0.970 178.632 177.584 0.130 0.000 1.157 81 A CA 0.485 52.565 52.037 0.070 0.000 0.670 81 A CB -0.414 18.613 19.000 0.046 0.000 0.804 81 A HN 0.252 nan 8.150 nan 0.000 0.453 82 V N 1.764 121.818 119.914 0.233 0.000 2.555 82 V HA 0.060 4.180 4.120 0.000 0.000 0.286 82 V C 0.437 176.743 176.094 0.353 0.000 1.044 82 V CA -0.271 62.187 62.300 0.263 0.000 1.026 82 V CB 0.882 32.889 31.823 0.308 0.000 0.981 82 V HN 0.405 nan 8.190 nan 0.000 0.480 83 K N 3.708 124.244 120.400 0.227 0.000 2.295 83 K HA 0.156 4.476 4.320 0.000 0.000 0.270 83 K C 1.344 178.095 176.600 0.253 0.000 1.011 83 K CA -0.303 56.113 56.287 0.214 0.000 0.953 83 K CB 0.841 33.418 32.500 0.128 0.000 0.956 83 K HN 0.556 nan 8.250 nan 0.000 0.477 84 R N 1.566 122.219 120.500 0.255 0.000 2.117 84 R HA -0.196 4.144 4.340 0.000 0.000 0.243 84 R C 1.781 178.161 176.300 0.133 0.000 1.143 84 R CA 2.363 58.555 56.100 0.153 0.000 0.968 84 R CB -0.178 30.202 30.300 0.133 0.000 0.863 84 R HN 0.750 nan 8.270 nan 0.000 0.444 85 S N -0.428 115.344 115.700 0.119 0.000 2.474 85 S HA -0.069 4.401 4.470 0.000 0.000 0.235 85 S C 0.777 175.442 174.600 0.107 0.000 0.997 85 S CA 1.108 59.367 58.200 0.098 0.000 0.949 85 S CB 0.140 63.383 63.200 0.072 0.000 0.766 85 S HN 0.350 nan 8.310 nan 0.000 0.517 86 D N -0.135 120.341 120.400 0.126 0.000 2.340 86 D HA 0.103 4.743 4.640 0.000 0.000 0.217 86 D C -0.103 176.252 176.300 0.092 0.000 1.081 86 D CA -0.294 53.761 54.000 0.092 0.000 0.842 86 D CB -0.210 40.631 40.800 0.070 0.000 0.934 86 D HN 0.527 nan 8.370 nan 0.000 0.511 87 W N 1.733 123.012 121.300 -0.036 0.000 2.397 87 W HA 0.236 4.896 4.660 0.000 0.000 0.327 87 W C -0.447 176.062 176.519 -0.016 0.000 1.421 87 W CA 0.083 57.394 57.345 -0.057 0.000 1.288 87 W CB 0.412 29.799 29.460 -0.121 0.000 1.312 87 W HN -0.134 nan 8.180 nan 0.000 0.559 88 A N 5.102 127.638 122.820 -0.475 0.000 3.409 88 A HA 0.414 4.734 4.320 0.000 0.000 0.282 88 A C -0.858 176.512 177.584 -0.358 0.000 1.064 88 A CA -0.189 51.696 52.037 -0.253 0.000 0.889 88 A CB 0.632 19.552 19.000 -0.133 0.000 1.251 88 A HN 0.369 nan 8.150 nan 0.000 0.538 89 S N 0.595 116.043 115.700 -0.420 0.000 2.550 89 S HA 0.841 5.311 4.470 0.000 0.000 0.270 89 S C -1.577 173.105 174.600 0.137 0.000 1.145 89 S CA -0.413 57.655 58.200 -0.220 0.000 0.852 89 S CB 1.328 64.226 63.200 -0.503 0.000 1.119 89 S HN 1.773 nan 8.310 nan 0.000 0.465 90 L N 1.327 122.660 121.223 0.183 0.000 2.622 90 L HA 0.977 5.317 4.340 0.000 0.000 0.258 90 L C -1.148 175.875 176.870 0.256 0.000 0.996 90 L CA -0.957 54.027 54.840 0.239 0.000 0.858 90 L CB 1.356 43.498 42.059 0.138 0.000 1.449 90 L HN 0.660 nan 8.230 nan 0.000 0.411 91 V N 0.473 120.554 119.914 0.278 0.000 2.638 91 V HA 0.639 4.759 4.120 0.000 0.000 0.306 91 V C -1.039 175.107 176.094 0.086 0.000 1.052 91 V CA -0.086 62.394 62.300 0.300 0.000 0.885 91 V CB 2.029 34.234 31.823 0.638 0.000 0.999 91 V HN 0.958 nan 8.190 nan 0.000 0.424 92 Q N 4.212 123.992 119.800 -0.033 0.000 2.278 92 Q HA 0.662 5.002 4.340 0.000 0.000 0.257 92 Q C -0.964 174.677 176.000 -0.598 0.000 0.928 92 Q CA -0.637 54.965 55.803 -0.335 0.000 0.932 92 Q CB 2.271 30.789 28.738 -0.367 0.000 1.221 92 Q HN 0.762 nan 8.270 nan 0.000 0.434 93 V N 3.552 123.067 119.914 -0.665 0.000 2.547 93 V HA 0.554 4.674 4.120 0.000 0.000 0.299 93 V C -0.742 174.926 176.094 -0.710 0.000 1.040 93 V CA -0.631 61.262 62.300 -0.679 0.000 0.913 93 V CB 0.831 32.400 31.823 -0.423 0.000 0.992 93 V HN 0.552 nan 8.190 nan 0.000 0.449 94 F N 3.873 123.746 119.950 -0.129 0.000 2.565 94 F HA 0.681 5.208 4.527 0.000 0.000 0.313 94 F C -0.537 175.275 175.800 0.021 0.000 1.091 94 F CA -0.825 57.150 58.000 -0.042 0.000 0.915 94 F CB 1.900 40.863 39.000 -0.061 0.000 1.208 94 F HN 0.293 nan 8.300 nan 0.000 0.453 95 L N 2.767 124.137 121.223 0.244 0.000 2.305 95 L HA 0.811 5.151 4.340 0.000 0.000 0.284 95 L C -0.658 176.410 176.870 0.329 0.000 1.013 95 L CA 0.191 55.181 54.840 0.251 0.000 0.819 95 L CB 1.207 43.333 42.059 0.112 0.000 1.227 95 L HN 0.705 nan 8.230 nan 0.000 0.417 96 T N 2.480 117.302 114.554 0.446 0.000 2.903 96 T HA 0.301 4.651 4.350 0.000 0.000 0.299 96 T C 0.596 175.598 174.700 0.504 0.000 1.093 96 T CA -0.409 61.939 62.100 0.412 0.000 1.002 96 T CB 1.439 70.424 68.868 0.195 0.000 1.127 96 T HN 0.683 nan 8.240 nan 0.000 0.488 97 N N -0.122 118.715 118.700 0.229 0.000 2.336 97 N HA 0.177 4.917 4.740 0.000 0.000 0.189 97 N C 0.228 175.733 175.510 -0.008 0.000 1.113 97 N CA -0.429 52.546 53.050 -0.125 0.000 0.858 97 N CB 0.429 38.581 38.487 -0.558 0.000 0.970 97 N HN 0.347 nan 8.380 nan 0.000 0.471 98 S N -0.556 115.108 115.700 -0.060 0.000 2.565 98 S HA 0.219 4.689 4.470 0.000 0.000 0.269 98 S C -0.702 173.587 174.600 -0.519 0.000 1.153 98 S CA -0.784 57.184 58.200 -0.386 0.000 0.835 98 S CB 1.297 63.949 63.200 -0.913 0.000 1.122 98 S HN 0.222 nan 8.310 nan 0.000 0.462 99 N N 0.839 119.138 118.700 -0.667 0.000 2.463 99 N HA 0.080 4.820 4.740 0.000 0.000 0.181 99 N C 0.385 175.710 175.510 -0.310 0.000 1.078 99 N CA 0.173 52.933 53.050 -0.484 0.000 0.902 99 N CB 0.212 38.433 38.487 -0.443 0.000 0.970 99 N HN 0.489 nan 8.380 nan 0.000 0.451 100 S N -0.397 115.092 115.700 -0.350 0.000 2.558 100 S HA -0.066 4.404 4.470 0.000 0.000 0.288 100 S C 1.401 175.918 174.600 -0.139 0.000 1.318 100 S CA 0.030 58.103 58.200 -0.211 0.000 1.056 100 S CB 1.039 64.142 63.200 -0.163 0.000 0.853 100 S HN 0.209 nan 8.310 nan 0.000 0.505 101 T N 2.789 117.281 114.554 -0.104 0.000 3.113 101 T HA 0.067 4.417 4.350 0.000 0.000 0.263 101 T C 1.062 175.682 174.700 -0.133 0.000 1.143 101 T CA 1.067 63.099 62.100 -0.114 0.000 1.090 101 T CB -0.318 68.491 68.868 -0.098 0.000 0.922 101 T HN 0.784 nan 8.240 nan 0.000 0.521 102 E N -0.305 119.847 120.200 -0.079 0.000 2.479 102 E HA 0.061 4.411 4.350 0.000 0.000 0.193 102 E C -0.307 176.095 176.600 -0.330 0.000 1.049 102 E CA -0.028 56.256 56.400 -0.194 0.000 0.870 102 E CB 0.228 29.848 29.700 -0.133 0.000 0.944 102 E HN 0.576 nan 8.360 nan 0.000 0.492 103 H N -0.190 118.683 119.070 -0.327 0.000 2.489 103 H HA 0.241 4.797 4.556 0.000 0.000 0.322 103 H C -0.166 174.997 175.328 -0.274 0.000 1.091 103 H CA -0.522 55.362 56.048 -0.272 0.000 1.291 103 H CB 0.312 29.993 29.762 -0.135 0.000 1.436 103 H HN -0.093 nan 8.280 nan 0.000 0.480 104 F N 0.849 120.817 119.950 0.031 0.000 2.390 104 F HA 0.096 4.623 4.527 0.000 0.000 0.307 104 F C 0.879 176.707 175.800 0.046 0.000 1.227 104 F CA -0.184 57.820 58.000 0.007 0.000 1.179 104 F CB 0.599 39.589 39.000 -0.016 0.000 1.280 104 F HN 0.440 nan 8.300 nan 0.000 0.548 105 D N 0.209 120.756 120.400 0.244 0.000 2.256 105 D HA 0.292 4.933 4.640 0.000 0.000 0.250 105 D C 0.574 176.958 176.300 0.140 0.000 1.093 105 D CA -0.035 54.065 54.000 0.166 0.000 0.882 105 D CB 1.747 42.619 40.800 0.120 0.000 1.185 105 D HN 0.557 nan 8.370 nan 0.000 0.437 106 A N 1.432 124.355 122.820 0.173 0.000 1.970 106 A HA 0.078 4.398 4.320 0.000 0.000 0.216 106 A C 0.909 178.446 177.584 -0.079 0.000 1.170 106 A CA 0.699 52.811 52.037 0.125 0.000 0.645 106 A CB 0.197 19.351 19.000 0.256 0.000 0.816 106 A HN 0.580 nan 8.150 nan 0.000 0.447 107 C N -2.404 116.786 119.300 -0.184 0.000 3.321 107 C HA 0.729 5.189 4.460 0.000 0.000 0.329 107 C C -1.096 173.533 174.990 -0.601 0.000 1.394 107 C CA -0.794 57.909 59.018 -0.526 0.000 1.291 107 C CB 1.603 28.832 27.740 -0.852 0.000 1.606 107 C HN 0.579 nan 8.230 nan 0.000 0.463 108 R N 1.889 121.839 120.500 -0.916 0.000 2.604 108 R HA 0.584 4.924 4.340 0.000 0.000 0.270 108 R C -1.923 173.904 176.300 -0.788 0.000 1.052 108 R CA -0.382 55.357 56.100 -0.603 0.000 0.902 108 R CB 1.509 31.678 30.300 -0.219 0.000 1.233 108 R HN 0.838 nan 8.270 nan 0.000 0.455 109 W N 1.137 122.211 121.300 -0.376 0.000 3.062 109 W HA 0.438 5.098 4.660 0.000 0.000 0.336 109 W C -0.951 175.339 176.519 -0.383 0.000 1.224 109 W CA -0.786 56.352 57.345 -0.346 0.000 1.159 109 W CB 2.625 31.867 29.460 -0.364 0.000 1.454 109 W HN 0.378 nan 8.180 nan 0.000 0.569 110 T N 2.554 117.071 114.554 -0.062 0.000 3.031 110 T HA 0.253 4.603 4.350 0.000 0.000 0.305 110 T C -0.471 174.104 174.700 -0.208 0.000 0.985 110 T CA -0.748 61.265 62.100 -0.145 0.000 1.008 110 T CB 1.537 70.342 68.868 -0.105 0.000 1.005 110 T HN 0.047 nan 8.240 nan 0.000 0.444 111 K N 1.848 122.035 120.400 -0.354 0.000 2.221 111 K HA 0.604 4.924 4.320 0.000 0.000 0.258 111 K C 0.319 176.740 176.600 -0.299 0.000 0.944 111 K CA -0.813 55.108 56.287 -0.610 0.000 0.823 111 K CB 1.929 33.427 32.500 -1.670 0.000 1.113 111 K HN 0.640 nan 8.250 nan 0.000 0.431 112 S N 0.017 115.624 115.700 -0.155 0.000 2.960 112 S HA 0.100 4.571 4.470 0.000 0.000 0.256 112 S C -0.251 174.439 174.600 0.150 0.000 1.017 112 S CA -0.567 57.710 58.200 0.129 0.000 1.144 112 S CB 0.121 63.398 63.200 0.129 0.000 1.109 112 S HN 0.511 nan 8.310 nan 0.000 0.638 113 E N 3.365 123.591 120.200 0.044 0.000 2.442 113 E HA 0.265 4.615 4.350 0.000 0.000 0.262 113 E C -2.645 173.773 176.600 -0.304 0.000 1.004 113 E CA -0.941 55.435 56.400 -0.040 0.000 0.928 113 E CB 0.053 29.776 29.700 0.038 0.000 0.937 113 E HN 0.276 nan 8.360 nan 0.000 0.446 114 P HA 0.028 nan 4.420 nan 0.000 0.271 114 P C -0.586 175.973 177.300 -1.234 0.000 1.216 114 P CA 0.450 62.537 63.100 -1.687 0.000 0.776 114 P CB 0.562 31.617 31.700 -1.074 0.000 0.881 115 H N -0.483 117.622 119.070 -1.608 0.000 5.008 115 H HA -0.227 4.329 4.556 0.000 0.000 0.076 115 H C 0.286 175.382 175.328 -0.386 0.000 0.562 115 H CA 1.973 57.610 56.048 -0.686 0.000 1.089 115 H CB -1.416 28.116 29.762 -0.382 0.000 0.500 115 H HN 0.608 nan 8.280 nan 0.000 0.725 116 S N -0.987 114.578 115.700 -0.225 0.000 2.578 116 S HA 0.541 5.011 4.470 0.000 0.000 0.272 116 S C -1.720 172.854 174.600 -0.042 0.000 1.145 116 S CA -0.524 57.542 58.200 -0.223 0.000 0.835 116 S CB 2.188 65.281 63.200 -0.178 0.000 1.104 116 S HN 0.861 nan 8.310 nan 0.000 0.458 117 W N 0.739 121.987 121.300 -0.087 0.000 3.059 117 W HA 0.736 5.396 4.660 0.000 0.000 0.329 117 W C -1.703 174.788 176.519 -0.047 0.000 1.246 117 W CA -0.652 56.657 57.345 -0.060 0.000 1.190 117 W CB 0.588 30.027 29.460 -0.034 0.000 1.423 117 W HN 1.078 nan 8.180 nan 0.000 0.571 118 E N 1.017 121.488 120.200 0.452 0.000 2.393 118 E HA 0.780 5.130 4.350 0.000 0.000 0.273 118 E C -2.324 174.474 176.600 0.330 0.000 0.918 118 E CA -1.133 55.457 56.400 0.317 0.000 0.773 118 E CB 3.123 32.859 29.700 0.059 0.000 1.275 118 E HN 0.376 nan 8.360 nan 0.000 0.451 119 L N 2.163 123.532 121.223 0.243 0.000 2.476 119 L HA 0.560 4.900 4.340 0.000 0.000 0.269 119 L C -1.929 174.978 176.870 0.062 0.000 0.965 119 L CA -0.446 54.450 54.840 0.094 0.000 0.845 119 L CB 1.590 43.666 42.059 0.029 0.000 1.259 119 L HN 0.733 nan 8.230 nan 0.000 0.403 120 I N 6.120 126.734 120.570 0.072 0.000 2.465 120 I HA 0.643 4.813 4.170 0.000 0.000 0.291 120 I C -1.041 175.189 176.117 0.189 0.000 1.014 120 I CA -0.616 60.722 61.300 0.063 0.000 1.093 120 I CB 1.619 39.676 38.000 0.095 0.000 1.267 120 I HN 0.644 nan 8.210 nan 0.000 0.431 121 F N 5.764 125.726 119.950 0.021 0.000 2.693 121 F HA 0.765 5.292 4.527 0.000 0.000 0.309 121 F C -3.243 172.590 175.800 0.054 0.000 1.129 121 F CA -2.162 55.870 58.000 0.053 0.000 0.948 121 F CB 1.323 40.373 39.000 0.083 0.000 1.315 121 F HN 0.079 nan 8.300 nan 0.000 0.447 122 P HA 0.661 nan 4.420 nan 0.000 0.287 122 P C -1.192 176.158 177.300 0.084 0.000 1.279 122 P CA -0.416 62.703 63.100 0.032 0.000 0.867 122 P CB 2.811 34.542 31.700 0.052 0.000 1.127 123 I N -2.595 117.963 120.570 -0.021 0.000 2.934 123 I HA 0.719 4.889 4.170 0.000 0.000 0.306 123 I C -0.866 175.251 176.117 -0.001 0.000 1.110 123 I CA -1.218 60.020 61.300 -0.104 0.000 1.019 123 I CB 3.007 40.863 38.000 -0.240 0.000 1.227 123 I HN 0.275 nan 8.210 nan 0.000 0.434 124 E N 3.236 123.472 120.200 0.060 0.000 2.292 124 E HA 0.556 4.906 4.350 0.000 0.000 0.272 124 E C -1.871 174.970 176.600 0.403 0.000 0.881 124 E CA -0.820 55.705 56.400 0.209 0.000 0.754 124 E CB 2.736 32.531 29.700 0.158 0.000 1.201 124 E HN 0.595 nan 8.360 nan 0.000 0.425 125 V N 3.893 124.030 119.914 0.372 0.000 2.364 125 V HA 0.317 4.437 4.120 0.000 0.000 0.272 125 V C -0.414 175.803 176.094 0.205 0.000 1.036 125 V CA -0.564 61.955 62.300 0.365 0.000 0.880 125 V CB 0.727 32.761 31.823 0.351 0.000 0.991 125 V HN 0.740 nan 8.190 nan 0.000 0.460 126 C N 4.414 123.830 119.300 0.194 0.000 2.396 126 C HA 0.890 5.350 4.460 0.000 0.000 0.321 126 C C 0.804 175.863 174.990 0.115 0.000 1.233 126 C CA -0.585 58.503 59.018 0.116 0.000 1.440 126 C CB 0.691 28.504 27.740 0.123 0.000 2.110 126 C HN 1.063 nan 8.230 nan 0.000 0.473 127 G N 2.925 111.797 108.800 0.120 0.000 2.714 127 G HA2 0.728 4.688 3.960 0.000 0.000 0.292 127 G HA3 0.728 4.688 3.960 0.000 0.000 0.292 127 G C -2.026 172.976 174.900 0.170 0.000 1.308 127 G CA -0.774 44.434 45.100 0.180 0.000 0.964 127 G HN 0.384 nan 8.290 nan 0.000 0.484 128 P HA -0.042 nan 4.420 nan 0.000 0.230 128 P C 0.976 178.388 177.300 0.187 0.000 1.168 128 P CA 0.534 63.736 63.100 0.171 0.000 0.793 128 P CB 0.551 32.348 31.700 0.161 0.000 0.851 129 N N 0.509 119.342 118.700 0.222 0.000 2.004 129 N HA -0.127 4.613 4.740 0.000 0.000 0.196 129 N C 1.101 176.643 175.510 0.053 0.000 1.064 129 N CA 1.084 54.156 53.050 0.037 0.000 0.855 129 N CB -0.128 38.138 38.487 -0.369 0.000 1.056 129 N HN 0.018 nan 8.380 nan 0.000 0.423 130 N N -1.424 117.382 118.700 0.176 0.000 2.622 130 N HA 0.130 4.870 4.740 0.000 0.000 0.293 130 N C -0.403 175.203 175.510 0.160 0.000 1.788 130 N CA 0.498 53.648 53.050 0.167 0.000 0.860 130 N CB 0.671 39.266 38.487 0.181 0.000 1.388 130 N HN 0.478 nan 8.380 nan 0.000 0.496 131 G N 0.406 109.266 108.800 0.101 0.000 2.175 131 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 131 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 131 G C -0.212 174.654 174.900 -0.058 0.000 0.982 131 G CA -0.196 44.896 45.100 -0.014 0.000 0.641 131 G HN 0.309 nan 8.290 nan 0.000 0.527 132 F N 1.181 121.182 119.950 0.085 0.000 2.379 132 F HA 0.668 5.196 4.527 0.000 0.000 0.332 132 F C 0.664 176.676 175.800 0.354 0.000 1.096 132 F CA -0.341 57.770 58.000 0.184 0.000 1.105 132 F CB 1.470 40.564 39.000 0.156 0.000 1.189 132 F HN 0.102 nan 8.300 nan 0.000 0.515 133 E N 3.404 123.939 120.200 0.560 0.000 2.248 133 E HA 0.408 4.758 4.350 0.000 0.000 0.267 133 E C -1.444 175.338 176.600 0.303 0.000 0.877 133 E CA -0.967 55.694 56.400 0.434 0.000 0.759 133 E CB 1.898 31.735 29.700 0.229 0.000 1.182 133 E HN 0.681 nan 8.360 nan 0.000 0.418 134 M N 4.793 124.419 119.600 0.043 0.000 2.180 134 M HA 0.279 4.759 4.480 0.000 0.000 0.350 134 M C -1.066 175.197 176.300 -0.062 0.000 1.125 134 M CA -0.767 54.360 55.300 -0.289 0.000 1.031 134 M CB 0.759 32.834 32.600 -0.875 0.000 1.623 134 M HN 0.693 nan 8.290 nan 0.000 0.451 135 W N 6.101 127.326 121.300 -0.125 0.000 2.534 135 W HA -0.027 4.633 4.660 0.000 0.000 0.340 135 W C 0.495 176.979 176.519 -0.059 0.000 1.352 135 W CA 1.461 58.766 57.345 -0.066 0.000 1.305 135 W CB 0.032 29.465 29.460 -0.045 0.000 1.299 135 W HN 0.913 nan 8.180 nan 0.000 0.572 136 S N 2.901 118.085 115.700 -0.859 0.000 3.420 136 S HA -0.291 4.179 4.470 0.000 0.000 0.367 136 S C 0.612 174.921 174.600 -0.485 0.000 1.063 136 S CA 1.071 58.764 58.200 -0.846 0.000 1.073 136 S CB -1.623 60.690 63.200 -1.478 0.000 0.905 136 S HN 0.734 nan 8.310 nan 0.000 0.485 137 S N -0.024 115.520 115.700 -0.261 0.000 2.572 137 S HA 0.160 4.630 4.470 0.000 0.000 0.279 137 S C 1.142 175.715 174.600 -0.045 0.000 1.341 137 S CA -0.169 57.967 58.200 -0.105 0.000 1.043 137 S CB 1.019 64.206 63.200 -0.022 0.000 0.887 137 S HN 0.561 nan 8.310 nan 0.000 0.516 138 E N 4.394 124.599 120.200 0.008 0.000 2.358 138 E HA -0.080 4.270 4.350 0.000 0.000 0.195 138 E C 1.380 178.029 176.600 0.082 0.000 1.010 138 E CA 0.254 56.665 56.400 0.019 0.000 0.856 138 E CB -0.072 29.648 29.700 0.032 0.000 0.795 138 E HN 0.889 nan 8.360 nan 0.000 0.504 139 W N 1.153 122.452 121.300 -0.001 0.000 1.967 139 W HA -0.271 4.389 4.660 0.000 0.000 0.307 139 W C 1.180 177.724 176.519 0.042 0.000 1.111 139 W CA 1.874 59.246 57.345 0.045 0.000 1.020 139 W CB -0.585 28.943 29.460 0.115 0.000 1.104 139 W HN 0.104 nan 8.180 nan 0.000 0.499 140 A N 1.201 123.754 122.820 -0.445 0.000 2.579 140 A HA 0.171 4.491 4.320 0.000 0.000 0.273 140 A C 0.064 177.512 177.584 -0.227 0.000 1.363 140 A CA 0.474 52.194 52.037 -0.529 0.000 0.953 140 A CB -1.321 17.432 19.000 -0.411 0.000 1.034 140 A HN 0.616 nan 8.150 nan 0.000 0.536 141 N N -0.068 118.539 118.700 -0.155 0.000 2.727 141 N HA -0.172 4.568 4.740 0.000 0.000 0.251 141 N C -0.064 175.397 175.510 -0.082 0.000 1.040 141 N CA 0.879 53.868 53.050 -0.102 0.000 0.712 141 N CB -1.058 37.368 38.487 -0.101 0.000 0.912 141 N HN 0.819 nan 8.380 nan 0.000 0.545 142 Q N -0.556 119.206 119.800 -0.063 0.000 2.500 142 Q HA 0.486 4.826 4.340 0.000 0.000 0.215 142 Q C 0.670 176.587 176.000 -0.139 0.000 1.062 142 Q CA 0.242 56.008 55.803 -0.061 0.000 0.996 142 Q CB 0.870 29.611 28.738 0.006 0.000 1.239 142 Q HN 0.322 nan 8.270 nan 0.000 0.578 143 T N -1.470 112.983 114.554 -0.168 0.000 2.572 143 T HA 0.523 4.873 4.350 0.000 0.000 0.274 143 T C -1.004 173.536 174.700 -0.267 0.000 0.949 143 T CA -0.352 61.607 62.100 -0.235 0.000 1.126 143 T CB 1.610 70.352 68.868 -0.209 0.000 1.478 143 T HN 0.511 nan 8.240 nan 0.000 0.492 144 S N -1.903 113.639 115.700 -0.263 0.000 3.121 144 S HA 0.694 5.164 4.470 0.000 0.000 0.324 144 S C -2.226 172.198 174.600 -0.294 0.000 1.192 144 S CA -0.657 57.443 58.200 -0.166 0.000 0.937 144 S CB 0.748 63.932 63.200 -0.026 0.000 1.336 144 S HN 0.602 nan 8.310 nan 0.000 0.664 145 W N 1.191 122.501 121.300 0.016 0.000 2.687 145 W HA 0.478 5.138 4.660 0.000 0.000 0.328 145 W C -1.276 175.213 176.519 -0.051 0.000 1.012 145 W CA -0.471 56.917 57.345 0.071 0.000 1.262 145 W CB 1.256 30.795 29.460 0.132 0.000 1.331 145 W HN 0.643 nan 8.180 nan 0.000 0.433 146 H N 2.740 122.071 119.070 0.435 0.000 2.457 146 H HA 0.494 5.050 4.556 0.000 0.000 0.335 146 H C -0.821 174.666 175.328 0.265 0.000 1.115 146 H CA -0.803 55.418 56.048 0.289 0.000 1.219 146 H CB 1.839 31.711 29.762 0.184 0.000 1.471 146 H HN 0.196 nan 8.280 nan 0.000 0.491 147 L N 2.693 124.101 121.223 0.309 0.000 2.295 147 L HA 0.418 4.758 4.340 0.000 0.000 0.281 147 L C -0.650 176.233 176.870 0.022 0.000 1.018 147 L CA -0.046 54.887 54.840 0.155 0.000 0.841 147 L CB 0.633 42.807 42.059 0.192 0.000 1.218 147 L HN 0.536 nan 8.230 nan 0.000 0.424 148 S N 4.549 120.216 115.700 -0.056 0.000 2.525 148 S HA 0.725 5.195 4.470 0.000 0.000 0.290 148 S C -0.860 173.556 174.600 -0.308 0.000 1.152 148 S CA -0.242 57.928 58.200 -0.050 0.000 1.072 148 S CB 0.868 64.146 63.200 0.129 0.000 1.027 148 S HN 0.334 nan 8.310 nan 0.000 0.500 149 F N 1.535 121.281 119.950 -0.340 0.000 2.532 149 F HA 0.564 5.091 4.527 0.000 0.000 0.321 149 F C -0.277 175.466 175.800 -0.095 0.000 1.089 149 F CA -0.913 56.875 58.000 -0.354 0.000 0.926 149 F CB 1.331 39.814 39.000 -0.861 0.000 1.168 149 F HN 0.337 nan 8.300 nan 0.000 0.459 150 L N 4.165 125.507 121.223 0.199 0.000 2.353 150 L HA 0.634 4.974 4.340 0.000 0.000 0.270 150 L C -1.447 175.570 176.870 0.246 0.000 1.003 150 L CA -0.580 54.397 54.840 0.229 0.000 0.862 150 L CB 0.781 42.930 42.059 0.150 0.000 1.221 150 L HN 0.407 nan 8.230 nan 0.000 0.430 151 V N 3.472 123.591 119.914 0.341 0.000 2.408 151 V HA 0.223 4.343 4.120 0.000 0.000 0.267 151 V C -0.002 176.255 176.094 0.272 0.000 1.047 151 V CA -0.402 62.100 62.300 0.336 0.000 0.937 151 V CB 1.037 33.088 31.823 0.379 0.000 0.999 151 V HN 0.595 nan 8.190 nan 0.000 0.472 152 D N 5.774 126.308 120.400 0.224 0.000 2.359 152 D HA 0.178 4.818 4.640 0.000 0.000 0.230 152 D C 0.317 176.663 176.300 0.077 0.000 1.118 152 D CA 0.034 54.147 54.000 0.189 0.000 0.844 152 D CB 0.291 41.183 40.800 0.154 0.000 1.059 152 D HN 0.638 nan 8.370 nan 0.000 0.493 153 N N 4.475 123.182 118.700 0.011 0.000 2.744 153 N HA -0.110 4.630 4.740 0.000 0.000 0.263 153 N C -2.225 173.193 175.510 -0.152 0.000 1.150 153 N CA -0.267 52.733 53.050 -0.083 0.000 0.668 153 N CB -0.511 37.907 38.487 -0.114 0.000 0.908 153 N HN 0.273 nan 8.380 nan 0.000 0.562 154 P HA -0.085 nan 4.420 nan 0.000 0.226 154 P C 0.790 177.969 177.300 -0.201 0.000 1.146 154 P CA 1.087 64.010 63.100 -0.295 0.000 0.773 154 P CB 0.154 31.422 31.700 -0.721 0.000 0.772 155 K N -1.068 119.233 120.400 -0.165 0.000 2.400 155 K HA 0.038 4.358 4.320 0.000 0.000 0.194 155 K C 1.892 178.426 176.600 -0.111 0.000 1.033 155 K CA 0.662 56.887 56.287 -0.103 0.000 1.021 155 K CB 0.158 32.627 32.500 -0.052 0.000 0.808 155 K HN 0.269 nan 8.250 nan 0.000 0.505 156 Q N -0.624 119.066 119.800 -0.184 0.000 2.499 156 Q HA 0.144 4.484 4.340 0.000 0.000 0.213 156 Q C 0.202 176.199 176.000 -0.004 0.000 0.929 156 Q CA 0.321 55.960 55.803 -0.273 0.000 0.904 156 Q CB 0.711 28.914 28.738 -0.891 0.000 1.052 156 Q HN -0.050 nan 8.270 nan 0.000 0.589 157 S N 1.858 117.568 115.700 0.017 0.000 3.363 157 S HA 0.067 4.537 4.470 0.000 0.000 0.267 157 S C 0.889 175.487 174.600 -0.003 0.000 1.288 157 S CA -0.132 58.146 58.200 0.130 0.000 0.948 157 S CB 0.399 63.789 63.200 0.317 0.000 1.397 157 S HN 0.415 nan 8.310 nan 0.000 0.493 158 T N -0.793 113.698 114.554 -0.105 0.000 3.010 158 T HA 0.065 4.415 4.350 0.000 0.000 0.252 158 T C 0.787 175.368 174.700 -0.199 0.000 1.047 158 T CA 0.321 62.349 62.100 -0.120 0.000 1.140 158 T CB -0.038 68.772 68.868 -0.095 0.000 0.885 158 T HN 0.414 nan 8.240 nan 0.000 0.464 159 T N 1.495 115.791 114.554 -0.429 0.000 2.887 159 T HA 0.680 5.030 4.350 0.000 0.000 0.288 159 T C -1.462 172.741 174.700 -0.827 0.000 1.021 159 T CA -0.576 61.271 62.100 -0.422 0.000 1.000 159 T CB 1.480 70.183 68.868 -0.276 0.000 1.034 159 T HN 0.215 nan 8.240 nan 0.000 0.467 160 F N 0.984 120.815 119.950 -0.199 0.000 2.557 160 F HA 0.410 4.937 4.527 0.000 0.000 0.316 160 F C 0.012 175.712 175.800 -0.168 0.000 1.141 160 F CA -0.931 56.943 58.000 -0.210 0.000 0.922 160 F CB 1.894 40.769 39.000 -0.208 0.000 1.194 160 F HN 0.427 nan 8.300 nan 0.000 0.443 161 D N 2.769 123.161 120.400 -0.013 0.000 2.375 161 D HA 0.509 5.149 4.640 0.000 0.000 0.247 161 D C -1.097 175.207 176.300 0.006 0.000 1.061 161 D CA -0.253 53.729 54.000 -0.029 0.000 0.834 161 D CB 3.165 43.908 40.800 -0.095 0.000 1.247 161 D HN 0.161 nan 8.370 nan 0.000 0.489 162 V N 3.531 123.460 119.914 0.026 0.000 2.409 162 V HA 0.372 4.492 4.120 0.000 0.000 0.291 162 V C -0.175 175.914 176.094 -0.008 0.000 1.020 162 V CA -0.624 61.701 62.300 0.042 0.000 0.848 162 V CB 1.414 33.307 31.823 0.117 0.000 0.990 162 V HN 0.328 nan 8.190 nan 0.000 0.430 163 L N 5.828 127.017 121.223 -0.058 0.000 2.330 163 L HA 0.689 5.029 4.340 0.000 0.000 0.271 163 L C -0.449 176.495 176.870 0.123 0.000 1.013 163 L CA -0.212 54.617 54.840 -0.018 0.000 0.816 163 L CB 1.792 43.750 42.059 -0.168 0.000 1.287 163 L HN 0.410 nan 8.230 nan 0.000 0.435 164 L N 0.810 122.166 121.223 0.223 0.000 2.381 164 L HA 0.850 5.190 4.340 0.000 0.000 0.268 164 L C -0.091 176.892 176.870 0.188 0.000 0.997 164 L CA -0.608 54.350 54.840 0.197 0.000 0.818 164 L CB 2.207 44.276 42.059 0.017 0.000 1.310 164 L HN 0.700 nan 8.230 nan 0.000 0.416 165 G N 2.135 110.902 108.800 -0.056 0.000 2.530 165 G HA2 0.615 4.575 3.960 0.000 0.000 0.316 165 G HA3 0.615 4.575 3.960 0.000 0.000 0.316 165 G C -1.391 173.316 174.900 -0.322 0.000 1.298 165 G CA -0.418 44.453 45.100 -0.382 0.000 0.948 165 G HN 0.509 nan 8.290 nan 0.000 0.486 166 I N 1.909 122.312 120.570 -0.278 0.000 2.499 166 I HA 0.513 4.683 4.170 0.000 0.000 0.296 166 I C 0.764 176.776 176.117 -0.175 0.000 0.992 166 I CA -0.534 60.610 61.300 -0.260 0.000 1.297 166 I CB 1.592 39.469 38.000 -0.204 0.000 1.410 166 I HN 0.565 nan 8.210 nan 0.000 0.507 167 S N 4.512 120.158 115.700 -0.091 0.000 2.722 167 S HA 0.284 4.754 4.470 0.000 0.000 0.292 167 S C 0.500 175.123 174.600 0.039 0.000 1.135 167 S CA -0.584 57.596 58.200 -0.033 0.000 1.003 167 S CB 1.730 64.926 63.200 -0.007 0.000 1.067 167 S HN 0.701 nan 8.310 nan 0.000 0.546 168 Q N 1.094 120.904 119.800 0.018 0.000 2.234 168 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 168 Q C 1.544 177.579 176.000 0.057 0.000 0.980 168 Q CA 1.978 57.799 55.803 0.031 0.000 0.869 168 Q CB -0.359 28.385 28.738 0.010 0.000 0.912 168 Q HN 0.868 nan 8.270 nan 0.000 0.436 169 N N -1.206 117.538 118.700 0.073 0.000 2.280 169 N HA -0.060 4.680 4.740 0.000 0.000 0.192 169 N C -0.452 175.112 175.510 0.091 0.000 1.109 169 N CA -0.220 52.868 53.050 0.064 0.000 0.855 169 N CB -0.265 38.244 38.487 0.037 0.000 0.974 169 N HN 0.045 nan 8.380 nan 0.000 0.482 170 F N 2.296 122.248 119.950 0.003 0.000 2.578 170 F HA 0.204 4.731 4.527 0.000 0.000 0.376 170 F C 0.445 176.274 175.800 0.047 0.000 1.085 170 F CA -0.122 57.891 58.000 0.021 0.000 1.260 170 F CB 0.459 39.474 39.000 0.025 0.000 1.095 170 F HN 0.115 nan 8.300 nan 0.000 0.573 171 E N 7.158 127.045 120.200 -0.521 0.000 2.308 171 E HA 0.528 4.878 4.350 0.000 0.000 0.275 171 E C -1.343 175.167 176.600 -0.151 0.000 0.890 171 E CA -0.734 55.542 56.400 -0.207 0.000 0.754 171 E CB 1.589 31.238 29.700 -0.084 0.000 1.207 171 E HN 0.652 nan 8.360 nan 0.000 0.426 172 I N -0.248 120.372 120.570 0.084 0.000 3.206 172 I HA 1.002 5.172 4.170 0.000 0.000 0.313 172 I C -1.135 175.085 176.117 0.171 0.000 1.103 172 I CA -1.088 60.331 61.300 0.198 0.000 0.985 172 I CB 2.256 40.339 38.000 0.139 0.000 1.240 172 I HN 0.544 nan 8.210 nan 0.000 0.464 173 A N 1.553 124.440 122.820 0.112 0.000 2.577 173 A HA 0.790 5.110 4.320 0.000 0.000 0.297 173 A C -0.234 177.427 177.584 0.129 0.000 1.060 173 A CA -0.051 51.984 52.037 -0.003 0.000 0.697 173 A CB 0.768 19.576 19.000 -0.320 0.000 1.281 173 A HN 2.343 nan 8.150 nan 0.000 0.402 174 G N 0.697 109.554 108.800 0.095 0.000 2.787 174 G HA2 0.208 4.168 3.960 0.000 0.000 0.685 174 G HA3 0.208 4.168 3.960 0.000 0.000 0.685 174 G C -0.656 174.300 174.900 0.093 0.000 1.437 174 G CA 0.003 45.180 45.100 0.129 0.000 0.872 174 G HN 2.009 nan 8.290 nan 0.000 0.566 175 N N -0.853 117.886 118.700 0.064 0.000 2.284 175 N HA 0.690 5.430 4.740 0.000 0.000 0.300 175 N C -0.322 175.204 175.510 0.026 0.000 1.047 175 N CA -0.226 52.852 53.050 0.045 0.000 0.821 175 N CB 1.798 40.307 38.487 0.036 0.000 1.337 175 N HN 0.606 nan 8.380 nan 0.000 0.482 176 T N 3.601 118.168 114.554 0.021 0.000 2.749 176 T HA 0.325 4.675 4.350 0.000 0.000 0.287 176 T C 0.084 174.789 174.700 0.010 0.000 0.970 176 T CA -0.465 61.640 62.100 0.009 0.000 0.980 176 T CB 0.199 69.071 68.868 0.007 0.000 0.924 176 T HN 0.339 nan 8.240 nan 0.000 0.456 177 L N 4.959 126.182 121.223 -0.000 0.000 2.477 177 L HA 0.285 4.625 4.340 0.000 0.000 0.272 177 L C 0.312 177.168 176.870 -0.024 0.000 1.157 177 L CA 0.092 54.922 54.840 -0.017 0.000 0.889 177 L CB 0.130 42.180 42.059 -0.016 0.000 1.158 177 L HN 0.377 nan 8.230 nan 0.000 0.473 178 M N 4.644 124.208 119.600 -0.061 0.000 2.662 178 M HA 0.551 5.031 4.480 0.000 0.000 0.310 178 M C -2.106 174.095 176.300 -0.165 0.000 1.204 178 M CA -1.785 53.469 55.300 -0.077 0.000 0.891 178 M CB 1.575 34.149 32.600 -0.043 0.000 1.732 178 M HN 0.336 nan 8.290 nan 0.000 0.467 179 P HA 0.423 nan 4.420 nan 0.000 0.274 179 P C -0.909 176.215 177.300 -0.293 0.000 1.256 179 P CA -0.501 62.514 63.100 -0.141 0.000 0.795 179 P CB 0.280 31.948 31.700 -0.054 0.000 1.038 180 A N 1.093 123.773 122.820 -0.234 0.000 2.531 180 A HA 0.201 4.521 4.320 0.000 0.000 0.236 180 A C 0.039 177.502 177.584 -0.202 0.000 1.062 180 A CA -0.129 51.734 52.037 -0.289 0.000 0.760 180 A CB -0.841 18.077 19.000 -0.137 0.000 0.995 180 A HN 0.444 nan 8.150 nan 0.000 0.501 181 F N 1.892 121.835 119.950 -0.013 0.000 2.438 181 F HA 0.245 4.772 4.527 0.000 0.000 0.356 181 F C 1.279 177.073 175.800 -0.010 0.000 1.099 181 F CA -0.203 57.788 58.000 -0.014 0.000 1.185 181 F CB 1.248 40.239 39.000 -0.015 0.000 1.115 181 F HN 0.528 nan 8.300 nan 0.000 0.526 182 S N 3.020 118.832 115.700 0.186 0.000 2.481 182 S HA 0.273 4.743 4.470 0.000 0.000 0.276 182 S C -0.324 174.324 174.600 0.080 0.000 1.247 182 S CA -0.676 57.582 58.200 0.097 0.000 1.053 182 S CB 0.338 63.579 63.200 0.068 0.000 0.925 182 S HN 0.355 nan 8.310 nan 0.000 0.491 183 V N 8.634 128.584 119.914 0.060 0.000 2.406 183 V HA 0.290 4.410 4.120 0.000 0.000 0.272 183 V C -1.586 174.525 176.094 0.028 0.000 1.043 183 V CA -1.373 60.954 62.300 0.044 0.000 0.915 183 V CB 0.629 32.476 31.823 0.039 0.000 0.988 183 V HN 0.772 nan 8.190 nan 0.000 0.466 184 P HA 0.327 nan 4.420 nan 0.000 0.275 184 P C -0.232 177.074 177.300 0.010 0.000 1.270 184 P CA -0.379 62.729 63.100 0.013 0.000 0.791 184 P CB 0.238 31.942 31.700 0.008 0.000 1.089 185 Q N 0.000 119.804 119.800 0.007 0.000 2.315 185 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 185 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 185 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 185 Q HN 0.000 nan 8.270 nan 0.000 0.481