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 3gqo_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSYHVVRGD IATATEGVII NAANSKGQPG GGVCGALYKK FPESFDLQPI DATA SEQUENCE EVGKARLVKG AAKHIIHAVG PNFNKVSEVE GDKQLAEAYE SIAKIVNDNN DATA SEQUENCE YKSVAIPLLS TGIFSGNKDR LTQSLNHLLT ALDTTDADVA IYCRDKKWEM DATA SEQUENCE TLKEAVARR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.638 nan 4.420 nan 0.000 0.279 2 P C -0.347 176.846 177.300 -0.179 0.000 1.276 2 P CA -0.250 62.768 63.100 -0.135 0.000 0.801 2 P CB 1.608 33.198 31.700 -0.184 0.000 1.127 3 S N -0.962 114.525 115.700 -0.356 0.000 2.564 3 S HA 0.691 5.162 4.470 0.001 0.000 0.274 3 S C -1.894 172.434 174.600 -0.455 0.000 1.124 3 S CA -0.540 57.518 58.200 -0.236 0.000 0.869 3 S CB 0.539 63.697 63.200 -0.069 0.000 1.105 3 S HN 0.309 nan 8.310 nan 0.000 0.472 4 Y N 3.378 123.723 120.300 0.076 0.000 2.477 4 Y HA 0.623 5.173 4.550 -0.001 0.000 0.347 4 Y C 0.374 176.358 175.900 0.140 0.000 0.981 4 Y CA -0.788 57.350 58.100 0.063 0.000 1.033 4 Y CB 1.826 40.293 38.460 0.010 0.000 1.245 4 Y HN 0.829 nan 8.280 nan 0.000 0.455 5 H N -0.846 118.312 119.070 0.147 0.000 3.008 5 H HA 0.764 5.320 4.556 0.000 0.000 0.354 5 H C -2.118 173.233 175.328 0.039 0.000 1.252 5 H CA -1.191 54.901 56.048 0.073 0.000 1.117 5 H CB 1.044 30.822 29.762 0.028 0.000 1.857 5 H HN 0.440 nan 8.280 nan 0.000 0.547 6 V N 1.836 121.778 119.914 0.047 0.000 2.398 6 V HA 0.337 4.458 4.120 0.001 0.000 0.286 6 V C -0.000 176.036 176.094 -0.096 0.000 1.026 6 V CA -0.796 61.470 62.300 -0.056 0.000 0.868 6 V CB 1.258 33.078 31.823 -0.004 0.000 0.982 6 V HN 0.536 nan 8.190 nan 0.000 0.443 7 V N 5.202 124.931 119.914 -0.309 0.000 2.409 7 V HA 0.496 4.616 4.120 0.001 0.000 0.291 7 V C 0.189 176.076 176.094 -0.346 0.000 1.020 7 V CA -0.808 61.224 62.300 -0.447 0.000 0.848 7 V CB 1.712 32.858 31.823 -1.130 0.000 0.990 7 V HN 0.772 nan 8.190 nan 0.000 0.430 8 R N 3.021 123.432 120.500 -0.149 0.000 2.205 8 R HA 0.653 4.994 4.340 0.001 0.000 0.342 8 R C 0.262 176.559 176.300 -0.004 0.000 1.058 8 R CA 0.477 56.551 56.100 -0.043 0.000 0.904 8 R CB 1.002 31.301 30.300 -0.002 0.000 1.089 8 R HN 1.089 nan 8.270 nan 0.000 0.471 9 G N 2.066 110.909 108.800 0.071 0.000 2.333 9 G HA2 -0.114 3.847 3.960 0.001 0.000 0.288 9 G HA3 -0.114 3.847 3.960 0.001 0.000 0.288 9 G C -1.831 173.217 174.900 0.247 0.000 1.286 9 G CA -0.817 44.367 45.100 0.140 0.000 0.865 9 G HN 0.451 nan 8.290 nan 0.000 0.506 10 D N 0.092 120.612 120.400 0.201 0.000 2.336 10 D HA 0.279 4.919 4.640 0.001 0.000 0.249 10 D C 1.556 177.919 176.300 0.106 0.000 1.213 10 D CA -0.489 53.595 54.000 0.140 0.000 0.870 10 D CB 1.050 41.894 40.800 0.073 0.000 1.076 10 D HN 0.416 nan 8.370 nan 0.000 0.483 11 I N 3.588 124.152 120.570 -0.010 0.000 2.530 11 I HA -0.262 3.908 4.170 0.001 0.000 0.257 11 I C 1.778 177.745 176.117 -0.250 0.000 1.179 11 I CA 1.026 62.057 61.300 -0.448 0.000 1.440 11 I CB 0.212 37.994 38.000 -0.363 0.000 1.087 11 I HN 0.521 nan 8.210 nan 0.000 0.440 12 A N -0.124 122.668 122.820 -0.046 0.000 2.070 12 A HA -0.190 4.130 4.320 0.001 0.000 0.220 12 A C 2.113 179.758 177.584 0.102 0.000 1.159 12 A CA 1.878 53.955 52.037 0.068 0.000 0.656 12 A CB -0.967 18.053 19.000 0.034 0.000 0.800 12 A HN 0.583 nan 8.150 nan 0.000 0.453 13 T N -2.776 111.806 114.554 0.046 0.000 3.144 13 T HA 0.552 4.902 4.350 0.001 0.000 0.249 13 T C 0.727 175.478 174.700 0.085 0.000 1.089 13 T CA 0.328 62.477 62.100 0.082 0.000 0.989 13 T CB -0.470 68.453 68.868 0.090 0.000 0.992 13 T HN 0.620 nan 8.240 nan 0.000 0.540 14 A N 2.168 124.979 122.820 -0.016 0.000 2.565 14 A HA 0.387 4.707 4.320 0.001 0.000 0.237 14 A C 1.653 179.259 177.584 0.036 0.000 1.053 14 A CA 0.376 52.397 52.037 -0.027 0.000 0.755 14 A CB 0.007 18.839 19.000 -0.281 0.000 0.980 14 A HN 0.586 nan 8.150 nan 0.000 0.506 15 T N -0.210 114.393 114.554 0.081 0.000 3.129 15 T HA 0.156 4.506 4.350 0.001 0.000 0.251 15 T C 0.328 175.031 174.700 0.006 0.000 1.117 15 T CA 0.381 62.511 62.100 0.049 0.000 1.034 15 T CB -0.217 68.691 68.868 0.066 0.000 0.968 15 T HN 0.634 nan 8.240 nan 0.000 0.526 16 E N 1.316 121.513 120.200 -0.004 0.000 2.398 16 E HA 0.480 4.831 4.350 0.001 0.000 0.263 16 E C 1.451 177.969 176.600 -0.137 0.000 1.046 16 E CA 0.382 56.749 56.400 -0.055 0.000 0.908 16 E CB 0.401 30.072 29.700 -0.048 0.000 0.963 16 E HN 0.306 nan 8.360 nan 0.000 0.431 17 G N 1.376 110.066 108.800 -0.182 0.000 2.572 17 G HA2 0.006 3.966 3.960 0.001 0.000 0.216 17 G HA3 0.006 3.966 3.960 0.001 0.000 0.216 17 G C -0.082 174.589 174.900 -0.382 0.000 1.133 17 G CA 0.107 45.041 45.100 -0.278 0.000 0.791 17 G HN 0.287 nan 8.290 nan 0.000 0.538 18 V N 1.164 120.855 119.914 -0.372 0.000 2.525 18 V HA 0.496 4.617 4.120 0.001 0.000 0.299 18 V C -0.826 175.108 176.094 -0.266 0.000 1.034 18 V CA -0.663 61.386 62.300 -0.420 0.000 0.863 18 V CB 1.831 33.226 31.823 -0.714 0.000 0.999 18 V HN 0.114 nan 8.190 nan 0.000 0.423 19 I N 5.488 125.907 120.570 -0.251 0.000 2.436 19 I HA 0.475 4.645 4.170 0.001 0.000 0.289 19 I C -0.693 175.301 176.117 -0.204 0.000 1.010 19 I CA -0.717 60.458 61.300 -0.209 0.000 1.098 19 I CB 2.207 40.079 38.000 -0.214 0.000 1.266 19 I HN 0.392 nan 8.210 nan 0.000 0.434 20 I N 5.687 126.173 120.570 -0.140 0.000 2.441 20 I HA 0.103 4.273 4.170 0.001 0.000 0.287 20 I C 0.345 176.369 176.117 -0.155 0.000 1.049 20 I CA 0.254 61.475 61.300 -0.131 0.000 1.381 20 I CB 0.394 38.376 38.000 -0.030 0.000 1.409 20 I HN 0.492 nan 8.210 nan 0.000 0.523 21 N N 4.934 123.487 118.700 -0.246 0.000 2.479 21 N HA 0.504 5.244 4.740 0.001 0.000 0.285 21 N C -0.674 174.786 175.510 -0.083 0.000 1.075 21 N CA -0.523 52.422 53.050 -0.176 0.000 0.967 21 N CB 1.376 39.678 38.487 -0.309 0.000 1.137 21 N HN 0.615 nan 8.380 nan 0.000 0.472 22 A N 2.621 125.418 122.820 -0.038 0.000 2.807 22 A HA 0.619 4.940 4.320 0.001 0.000 0.307 22 A C 0.296 177.843 177.584 -0.062 0.000 1.532 22 A CA -0.483 51.527 52.037 -0.045 0.000 1.215 22 A CB -1.000 17.976 19.000 -0.040 0.000 1.127 22 A HN 0.792 nan 8.150 nan 0.000 0.543 23 A N 2.468 125.284 122.820 -0.007 0.000 2.242 23 A HA 0.593 4.914 4.320 0.001 0.000 0.304 23 A C 0.477 178.069 177.584 0.012 0.000 1.100 23 A CA -0.738 51.326 52.037 0.046 0.000 0.860 23 A CB 0.380 19.463 19.000 0.138 0.000 1.168 23 A HN 0.735 nan 8.150 nan 0.000 0.503 24 N N -0.621 118.106 118.700 0.045 0.000 2.492 24 N HA 0.116 4.856 4.740 0.001 0.000 0.289 24 N C 1.348 176.932 175.510 0.123 0.000 1.133 24 N CA 0.505 53.632 53.050 0.128 0.000 0.961 24 N CB 1.654 40.197 38.487 0.094 0.000 1.186 24 N HN 0.636 nan 8.380 nan 0.000 0.493 25 S N 2.396 118.182 115.700 0.142 0.000 2.419 25 S HA -0.090 4.381 4.470 0.001 0.000 0.235 25 S C 1.069 175.693 174.600 0.040 0.000 1.019 25 S CA 0.987 59.227 58.200 0.068 0.000 0.982 25 S CB -0.069 63.153 63.200 0.038 0.000 0.789 25 S HN 0.620 nan 8.310 nan 0.000 0.490 26 K N 0.532 120.958 120.400 0.044 0.000 2.426 26 K HA 0.242 4.562 4.320 0.001 0.000 0.193 26 K C 1.433 178.035 176.600 0.004 0.000 1.028 26 K CA 0.496 56.794 56.287 0.017 0.000 1.047 26 K CB -0.118 32.390 32.500 0.014 0.000 0.821 26 K HN 0.581 nan 8.250 nan 0.000 0.513 27 G N 1.709 110.517 108.800 0.012 0.000 2.176 27 G HA2 -0.210 3.751 3.960 0.001 0.000 0.253 27 G HA3 -0.210 3.751 3.960 0.001 0.000 0.253 27 G C -0.031 174.870 174.900 0.002 0.000 0.979 27 G CA 0.036 45.135 45.100 -0.001 0.000 0.641 27 G HN 0.199 nan 8.290 nan 0.000 0.530 28 Q N 0.581 120.365 119.800 -0.027 0.000 2.205 28 Q HA 0.556 4.896 4.340 0.001 0.000 0.249 28 Q C -2.252 173.664 176.000 -0.139 0.000 0.948 28 Q CA -2.048 53.686 55.803 -0.115 0.000 0.895 28 Q CB 0.927 29.591 28.738 -0.122 0.000 1.249 28 Q HN 0.306 nan 8.270 nan 0.000 0.458 29 P HA 0.296 nan 4.420 nan 0.000 0.271 29 P C -0.353 176.833 177.300 -0.190 0.000 1.218 29 P CA 0.094 62.999 63.100 -0.325 0.000 0.780 29 P CB 0.453 31.707 31.700 -0.743 0.000 0.901 30 G N 0.792 109.526 108.800 -0.110 0.000 2.781 30 G HA2 0.332 4.293 3.960 0.001 0.000 0.468 30 G HA3 0.332 4.293 3.960 0.001 0.000 0.468 30 G C -0.160 174.709 174.900 -0.052 0.000 1.186 30 G CA -0.474 44.584 45.100 -0.069 0.000 1.220 30 G HN 0.727 nan 8.290 nan 0.000 0.564 31 G N -0.132 108.640 108.800 -0.048 0.000 2.557 31 G HA2 1.042 5.003 3.960 0.001 0.000 0.302 31 G HA3 1.042 5.003 3.960 0.001 0.000 0.302 31 G C 1.107 175.989 174.900 -0.031 0.000 1.311 31 G CA 0.880 45.959 45.100 -0.035 0.000 1.030 31 G HN 2.301 nan 8.290 nan 0.000 0.509 32 G N -1.675 107.110 108.800 -0.025 0.000 2.528 32 G HA2 -0.095 3.865 3.960 0.001 0.000 0.262 32 G HA3 -0.095 3.865 3.960 0.001 0.000 0.262 32 G C 1.371 176.273 174.900 0.004 0.000 1.200 32 G CA 1.520 46.606 45.100 -0.023 0.000 0.951 32 G HN 2.011 nan 8.290 nan 0.000 0.566 33 V N -0.342 119.578 119.914 0.010 0.000 2.358 33 V HA -0.096 4.024 4.120 0.001 0.000 0.246 33 V C 2.849 178.997 176.094 0.090 0.000 1.047 33 V CA 3.206 65.529 62.300 0.038 0.000 1.035 33 V CB -1.084 30.755 31.823 0.027 0.000 0.658 33 V HN 1.750 nan 8.190 nan 0.000 0.452 34 C N 1.752 121.107 119.300 0.091 0.000 2.398 34 C HA -0.073 4.388 4.460 0.001 0.000 0.276 34 C C 2.964 178.090 174.990 0.226 0.000 1.222 34 C CA 1.521 60.666 59.018 0.212 0.000 1.746 34 C CB -1.905 25.915 27.740 0.133 0.000 2.039 34 C HN 0.748 nan 8.230 nan 0.000 0.470 35 G N -0.452 108.403 108.800 0.092 0.000 2.402 35 G HA2 0.025 3.985 3.960 0.001 0.000 0.216 35 G HA3 0.025 3.985 3.960 0.001 0.000 0.216 35 G C 1.972 176.921 174.900 0.082 0.000 1.162 35 G CA 1.060 46.196 45.100 0.059 0.000 0.777 35 G HN 0.764 nan 8.290 nan 0.000 0.539 36 A N 0.549 123.412 122.820 0.072 0.000 1.902 36 A HA 0.119 4.439 4.320 0.001 0.000 0.217 36 A C 2.406 180.036 177.584 0.077 0.000 1.181 36 A CA 1.163 53.229 52.037 0.048 0.000 0.623 36 A CB -0.383 18.637 19.000 0.034 0.000 0.818 36 A HN 0.348 nan 8.150 nan 0.000 0.443 37 L N -2.378 118.960 121.223 0.191 0.000 2.217 37 L HA -0.140 4.200 4.340 0.001 0.000 0.211 37 L C 2.528 179.651 176.870 0.421 0.000 1.107 37 L CA 1.348 56.392 54.840 0.339 0.000 0.783 37 L CB -0.445 41.860 42.059 0.410 0.000 0.919 37 L HN 0.598 nan 8.230 nan 0.000 0.442 38 Y N 0.745 121.113 120.300 0.113 0.000 2.286 38 Y HA -0.164 4.387 4.550 0.001 0.000 0.293 38 Y C 2.576 178.371 175.900 -0.176 0.000 1.124 38 Y CA 1.313 59.244 58.100 -0.282 0.000 1.178 38 Y CB 0.058 38.079 38.460 -0.731 0.000 1.010 38 Y HN -0.060 nan 8.280 nan 0.000 0.536 39 K N 0.114 120.452 120.400 -0.102 0.000 2.074 39 K HA -0.239 4.082 4.320 0.001 0.000 0.209 39 K C 2.160 178.588 176.600 -0.286 0.000 1.048 39 K CA 1.881 58.065 56.287 -0.173 0.000 0.926 39 K CB -0.085 32.359 32.500 -0.093 0.000 0.713 39 K HN 0.215 nan 8.250 nan 0.000 0.444 40 K N -0.838 119.358 120.400 -0.340 0.000 2.242 40 K HA 0.022 4.342 4.320 0.001 0.000 0.200 40 K C -0.041 176.038 176.600 -0.868 0.000 1.050 40 K CA 0.575 56.465 56.287 -0.662 0.000 0.981 40 K CB 0.486 32.462 32.500 -0.873 0.000 0.795 40 K HN -0.016 nan 8.250 nan 0.000 0.477 41 F N 0.623 120.556 119.950 -0.028 0.000 2.623 41 F HA 0.271 4.799 4.527 0.001 0.000 0.361 41 F C -2.008 173.815 175.800 0.038 0.000 1.469 41 F CA -2.232 55.783 58.000 0.026 0.000 1.126 41 F CB 1.216 40.271 39.000 0.091 0.000 1.221 41 F HN -0.059 nan 8.300 nan 0.000 0.536 42 P HA -0.190 nan 4.420 nan 0.000 0.219 42 P C 0.739 178.081 177.300 0.069 0.000 1.146 42 P CA 1.520 64.367 63.100 -0.423 0.000 0.808 42 P CB 0.256 31.479 31.700 -0.794 0.000 0.779 43 E N -0.154 120.112 120.200 0.110 0.000 2.268 43 E HA -0.051 4.300 4.350 0.001 0.000 0.195 43 E C 1.625 178.337 176.600 0.188 0.000 0.995 43 E CA 0.807 57.287 56.400 0.133 0.000 0.836 43 E CB -1.013 28.745 29.700 0.097 0.000 0.763 43 E HN 0.150 nan 8.360 nan 0.000 0.491 44 S N -0.264 115.607 115.700 0.285 0.000 2.671 44 S HA 0.224 4.694 4.470 0.001 0.000 0.220 44 S C -0.433 174.339 174.600 0.286 0.000 0.951 44 S CA -0.179 58.151 58.200 0.217 0.000 0.932 44 S CB -0.159 63.128 63.200 0.144 0.000 0.777 44 S HN 0.099 nan 8.310 nan 0.000 0.508 45 F N 1.490 121.555 119.950 0.191 0.000 2.522 45 F HA 0.340 4.867 4.527 0.001 0.000 0.324 45 F C 0.717 176.533 175.800 0.027 0.000 1.077 45 F CA -1.010 57.059 58.000 0.116 0.000 0.944 45 F CB 1.582 40.722 39.000 0.234 0.000 1.175 45 F HN 0.028 nan 8.300 nan 0.000 0.468 46 D N 1.077 121.526 120.400 0.081 0.000 2.433 46 D HA 0.087 4.727 4.640 0.001 0.000 0.211 46 D C 0.778 177.103 176.300 0.041 0.000 1.114 46 D CA 0.152 54.184 54.000 0.052 0.000 0.837 46 D CB -0.069 40.730 40.800 -0.001 0.000 0.984 46 D HN 0.556 nan 8.370 nan 0.000 0.505 47 L N -0.874 120.382 121.223 0.055 0.000 4.179 47 L HA -0.247 4.093 4.340 0.001 0.000 0.418 47 L C -0.356 176.508 176.870 -0.010 0.000 1.168 47 L CA 0.720 55.574 54.840 0.023 0.000 0.972 47 L CB -1.502 40.568 42.059 0.018 0.000 2.005 47 L HN 0.226 nan 8.230 nan 0.000 0.935 48 Q N 0.550 120.334 119.800 -0.025 0.000 2.226 48 Q HA 0.517 4.858 4.340 0.001 0.000 0.256 48 Q C -1.965 174.018 176.000 -0.028 0.000 0.962 48 Q CA -1.816 53.973 55.803 -0.023 0.000 0.887 48 Q CB 1.119 29.846 28.738 -0.019 0.000 1.282 48 Q HN -0.022 nan 8.270 nan 0.000 0.449 49 P HA 0.264 nan 4.420 nan 0.000 0.272 49 P C -0.579 176.716 177.300 -0.008 0.000 1.223 49 P CA 0.018 63.112 63.100 -0.009 0.000 0.784 49 P CB 0.692 32.388 31.700 -0.006 0.000 0.923 50 I N 0.436 121.007 120.570 0.001 0.000 2.582 50 I HA 0.274 4.444 4.170 0.001 0.000 0.292 50 I C 0.494 176.615 176.117 0.007 0.000 1.066 50 I CA -0.905 60.398 61.300 0.005 0.000 1.053 50 I CB 2.070 40.079 38.000 0.016 0.000 1.241 50 I HN 0.216 nan 8.210 nan 0.000 0.421 51 E N 3.579 123.779 120.200 -0.000 0.000 2.383 51 E HA 0.256 4.607 4.350 0.001 0.000 0.264 51 E C -0.730 175.864 176.600 -0.011 0.000 1.050 51 E CA -0.639 55.756 56.400 -0.008 0.000 0.896 51 E CB 1.043 30.735 29.700 -0.012 0.000 0.982 51 E HN 0.256 nan 8.360 nan 0.000 0.424 52 V N 2.330 122.229 119.914 -0.026 0.000 2.599 52 V HA 0.182 4.303 4.120 0.001 0.000 0.300 52 V C 1.403 177.469 176.094 -0.047 0.000 1.034 52 V CA 1.334 63.609 62.300 -0.041 0.000 1.115 52 V CB 0.335 32.108 31.823 -0.083 0.000 0.934 52 V HN 1.061 nan 8.190 nan 0.000 0.485 53 G N 3.430 112.200 108.800 -0.049 0.000 2.157 53 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 53 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 53 G C -0.070 174.810 174.900 -0.032 0.000 0.979 53 G CA 0.422 45.490 45.100 -0.053 0.000 0.650 53 G HN 0.674 nan 8.290 nan 0.000 0.529 54 K N -0.255 120.133 120.400 -0.020 0.000 2.352 54 K HA 0.928 5.248 4.320 0.001 0.000 0.240 54 K C -0.024 176.576 176.600 0.001 0.000 1.017 54 K CA 0.222 56.505 56.287 -0.006 0.000 0.851 54 K CB 2.031 34.530 32.500 -0.002 0.000 1.261 54 K HN 0.913 nan 8.250 nan 0.000 0.451 55 A N 0.824 123.651 122.820 0.012 0.000 2.539 55 A HA 0.791 5.111 4.320 0.001 0.000 0.296 55 A C -1.556 176.048 177.584 0.034 0.000 1.073 55 A CA -0.635 51.416 52.037 0.023 0.000 0.700 55 A CB 1.646 20.656 19.000 0.017 0.000 1.296 55 A HN 0.574 nan 8.150 nan 0.000 0.405 56 R N 1.227 121.760 120.500 0.054 0.000 2.621 56 R HA 0.535 4.875 4.340 0.001 0.000 0.284 56 R C -1.989 174.359 176.300 0.080 0.000 0.998 56 R CA -0.765 55.368 56.100 0.055 0.000 0.895 56 R CB 1.556 31.877 30.300 0.035 0.000 1.195 56 R HN 0.705 nan 8.270 nan 0.000 0.450 57 L N 4.721 125.981 121.223 0.062 0.000 2.319 57 L HA 0.368 4.708 4.340 0.001 0.000 0.280 57 L C -1.254 175.640 176.870 0.040 0.000 1.099 57 L CA 0.055 54.932 54.840 0.062 0.000 0.828 57 L CB 1.545 43.657 42.059 0.088 0.000 1.150 57 L HN 0.346 nan 8.230 nan 0.000 0.442 58 V N 5.678 125.609 119.914 0.028 0.000 2.376 58 V HA 0.379 4.500 4.120 0.001 0.000 0.287 58 V C -0.185 175.833 176.094 -0.127 0.000 1.015 58 V CA -0.962 61.331 62.300 -0.012 0.000 0.834 58 V CB 1.308 33.164 31.823 0.055 0.000 1.001 58 V HN 0.617 nan 8.190 nan 0.000 0.428 59 K N 3.898 124.160 120.400 -0.229 0.000 2.310 59 K HA 0.490 4.810 4.320 0.001 0.000 0.290 59 K C 0.481 176.901 176.600 -0.300 0.000 1.077 59 K CA -0.035 55.926 56.287 -0.544 0.000 0.922 59 K CB 1.667 33.838 32.500 -0.548 0.000 1.057 59 K HN 0.827 nan 8.250 nan 0.000 0.479 60 G N 0.882 109.539 108.800 -0.238 0.000 2.461 60 G HA2 0.409 4.369 3.960 0.001 0.000 0.329 60 G HA3 0.409 4.369 3.960 0.001 0.000 0.329 60 G C 0.787 175.679 174.900 -0.013 0.000 1.170 60 G CA -0.529 44.530 45.100 -0.067 0.000 0.935 60 G HN 0.534 nan 8.290 nan 0.000 0.492 61 A N 0.307 123.143 122.820 0.026 0.000 1.933 61 A HA 0.209 4.530 4.320 0.001 0.000 0.218 61 A C 2.557 180.171 177.584 0.051 0.000 1.175 61 A CA 2.517 54.583 52.037 0.048 0.000 0.628 61 A CB -0.573 18.454 19.000 0.046 0.000 0.814 61 A HN 1.159 nan 8.150 nan 0.000 0.444 62 A N -1.628 121.218 122.820 0.043 0.000 1.887 62 A HA 0.333 4.654 4.320 0.001 0.000 0.212 62 A C 1.102 178.590 177.584 -0.160 0.000 1.198 62 A CA 1.392 53.434 52.037 0.008 0.000 0.628 62 A CB 0.012 19.109 19.000 0.161 0.000 0.847 62 A HN 0.356 nan 8.150 nan 0.000 0.449 63 K N -0.483 119.752 120.400 -0.275 0.000 2.464 63 K HA 0.442 4.762 4.320 0.001 0.000 0.253 63 K C -1.439 175.073 176.600 -0.147 0.000 0.933 63 K CA -0.443 55.598 56.287 -0.411 0.000 0.801 63 K CB 1.294 33.121 32.500 -1.121 0.000 1.271 63 K HN 0.500 nan 8.250 nan 0.000 0.430 64 H N 3.614 122.491 119.070 -0.321 0.000 2.517 64 H HA 0.406 4.962 4.556 0.001 0.000 0.317 64 H C -0.416 174.731 175.328 -0.302 0.000 1.080 64 H CA -0.593 55.303 56.048 -0.253 0.000 1.301 64 H CB 1.033 30.623 29.762 -0.285 0.000 1.425 64 H HN 0.261 nan 8.280 nan 0.000 0.471 65 I N 5.026 125.487 120.570 -0.181 0.000 2.465 65 I HA 0.215 4.386 4.170 0.001 0.000 0.291 65 I C -0.180 175.752 176.117 -0.309 0.000 1.014 65 I CA -0.728 60.378 61.300 -0.324 0.000 1.093 65 I CB 2.251 39.951 38.000 -0.500 0.000 1.267 65 I HN 0.413 nan 8.210 nan 0.000 0.431 66 I N 5.730 126.130 120.570 -0.285 0.000 2.297 66 I HA 0.167 4.337 4.170 0.001 0.000 0.291 66 I C -0.434 175.504 176.117 -0.297 0.000 1.033 66 I CA -0.417 60.778 61.300 -0.175 0.000 1.253 66 I CB 0.256 38.222 38.000 -0.057 0.000 1.396 66 I HN 0.469 nan 8.210 nan 0.000 0.476 67 H N 5.495 124.493 119.070 -0.119 0.000 2.782 67 H HA 0.565 5.121 4.556 0.001 0.000 0.285 67 H C -0.028 175.259 175.328 -0.070 0.000 1.093 67 H CA -0.230 55.743 56.048 -0.125 0.000 1.410 67 H CB 0.811 30.478 29.762 -0.159 0.000 1.439 67 H HN 0.679 nan 8.280 nan 0.000 0.469 68 A N 3.489 126.311 122.820 0.003 0.000 2.342 68 A HA 0.565 4.886 4.320 0.001 0.000 0.323 68 A C -0.761 176.819 177.584 -0.006 0.000 1.125 68 A CA -0.744 51.283 52.037 -0.017 0.000 0.785 68 A CB 1.012 19.970 19.000 -0.071 0.000 1.221 68 A HN 0.514 nan 8.150 nan 0.000 0.463 69 V N 2.776 122.695 119.914 0.007 0.000 2.328 69 V HA 0.555 4.676 4.120 0.001 0.000 0.278 69 V C 1.005 177.121 176.094 0.037 0.000 1.021 69 V CA -0.048 62.289 62.300 0.061 0.000 0.838 69 V CB 1.022 32.889 31.823 0.073 0.000 0.999 69 V HN 1.111 nan 8.190 nan 0.000 0.447 70 G N 6.050 114.915 108.800 0.109 0.000 2.504 70 G HA2 0.554 4.514 3.960 0.001 0.000 0.288 70 G HA3 0.554 4.514 3.960 0.001 0.000 0.288 70 G C -2.603 172.310 174.900 0.022 0.000 1.182 70 G CA -1.379 43.764 45.100 0.071 0.000 0.894 70 G HN 0.524 nan 8.290 nan 0.000 0.521 71 P HA 0.008 nan 4.420 nan 0.000 0.268 71 P C -0.655 176.180 177.300 -0.775 0.000 1.205 71 P CA -0.312 62.464 63.100 -0.541 0.000 0.771 71 P CB 0.813 32.016 31.700 -0.828 0.000 0.858 72 N N 2.168 120.257 118.700 -1.018 0.000 2.462 72 N HA 0.149 4.890 4.740 0.001 0.000 0.242 72 N C 0.196 175.362 175.510 -0.573 0.000 1.010 72 N CA -0.458 51.910 53.050 -1.137 0.000 0.939 72 N CB -0.459 37.203 38.487 -1.376 0.000 1.127 72 N HN 0.172 nan 8.380 nan 0.000 0.509 73 F N 1.996 121.845 119.950 -0.170 0.000 2.699 73 F HA 0.075 4.603 4.527 0.000 0.000 0.298 73 F C 1.489 177.262 175.800 -0.046 0.000 1.154 73 F CA 0.319 58.279 58.000 -0.066 0.000 1.457 73 F CB 0.006 39.009 39.000 0.006 0.000 1.106 73 F HN 0.529 nan 8.300 nan 0.000 0.585 74 N N -0.217 118.522 118.700 0.065 0.000 2.409 74 N HA -0.076 4.664 4.740 0.001 0.000 0.179 74 N C 1.530 177.031 175.510 -0.014 0.000 1.032 74 N CA 0.728 53.803 53.050 0.041 0.000 0.898 74 N CB 0.080 38.595 38.487 0.048 0.000 0.971 74 N HN 0.222 nan 8.380 nan 0.000 0.441 75 K N -0.061 120.286 120.400 -0.089 0.000 2.367 75 K HA 0.143 4.463 4.320 0.001 0.000 0.198 75 K C 0.405 176.942 176.600 -0.104 0.000 1.132 75 K CA 0.218 56.445 56.287 -0.100 0.000 0.941 75 K CB 0.674 33.088 32.500 -0.143 0.000 1.052 75 K HN 0.035 nan 8.250 nan 0.000 0.507 76 V N 0.603 120.418 119.914 -0.164 0.000 2.973 76 V HA 0.404 4.524 4.120 0.001 0.000 0.314 76 V C 0.231 176.296 176.094 -0.049 0.000 1.066 76 V CA -0.979 61.230 62.300 -0.152 0.000 1.021 76 V CB 1.614 33.278 31.823 -0.265 0.000 1.076 76 V HN 0.254 nan 8.190 nan 0.000 0.462 77 S N 1.294 116.985 115.700 -0.014 0.000 2.614 77 S HA 0.309 4.780 4.470 0.001 0.000 0.265 77 S C 0.817 175.505 174.600 0.148 0.000 1.303 77 S CA -0.183 58.053 58.200 0.061 0.000 1.000 77 S CB 1.082 64.302 63.200 0.034 0.000 0.935 77 S HN 0.827 nan 8.310 nan 0.000 0.551 78 E N 0.962 121.272 120.200 0.184 0.000 2.070 78 E HA -0.122 4.229 4.350 0.001 0.000 0.197 78 E C 2.117 178.835 176.600 0.195 0.000 1.004 78 E CA 1.217 57.754 56.400 0.228 0.000 0.805 78 E CB -0.941 28.827 29.700 0.114 0.000 0.744 78 E HN 0.545 nan 8.360 nan 0.000 0.451 79 V N 1.076 121.057 119.914 0.111 0.000 2.244 79 V HA -0.241 3.879 4.120 0.001 0.000 0.244 79 V C 2.489 178.624 176.094 0.068 0.000 1.042 79 V CA 2.127 64.476 62.300 0.082 0.000 1.006 79 V CB -0.537 31.316 31.823 0.050 0.000 0.641 79 V HN 0.207 nan 8.190 nan 0.000 0.446 80 E N 0.969 121.189 120.200 0.034 0.000 2.110 80 E HA -0.136 4.214 4.350 0.001 0.000 0.193 80 E C 2.134 178.708 176.600 -0.043 0.000 0.988 80 E CA 1.633 58.026 56.400 -0.011 0.000 0.804 80 E CB -0.794 28.884 29.700 -0.038 0.000 0.745 80 E HN 0.487 nan 8.360 nan 0.000 0.458 81 G N -0.038 108.736 108.800 -0.043 0.000 2.422 81 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 81 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 81 G C 1.481 176.405 174.900 0.039 0.000 1.140 81 G CA 0.866 45.846 45.100 -0.200 0.000 0.775 81 G HN 0.369 nan 8.290 nan 0.000 0.545 82 D N 0.157 120.672 120.400 0.192 0.000 2.178 82 D HA -0.073 4.568 4.640 0.001 0.000 0.202 82 D C 2.274 178.568 176.300 -0.009 0.000 0.974 82 D CA 0.989 55.096 54.000 0.178 0.000 0.841 82 D CB -0.127 40.803 40.800 0.218 0.000 0.953 82 D HN 0.385 nan 8.370 nan 0.000 0.478 83 K N 0.013 120.411 120.400 -0.004 0.000 2.062 83 K HA -0.136 4.185 4.320 0.001 0.000 0.205 83 K C 1.964 178.516 176.600 -0.079 0.000 1.051 83 K CA 0.987 57.253 56.287 -0.036 0.000 0.941 83 K CB 0.002 32.497 32.500 -0.009 0.000 0.719 83 K HN 0.205 nan 8.250 nan 0.000 0.440 84 Q N 0.436 120.182 119.800 -0.090 0.000 2.224 84 Q HA -0.130 4.211 4.340 0.001 0.000 0.203 84 Q C 2.078 178.007 176.000 -0.118 0.000 0.970 84 Q CA 0.780 56.518 55.803 -0.108 0.000 0.865 84 Q CB -0.033 28.616 28.738 -0.148 0.000 0.922 84 Q HN 0.212 nan 8.270 nan 0.000 0.445 85 L N 0.872 122.021 121.223 -0.125 0.000 2.027 85 L HA -0.086 4.254 4.340 0.001 0.000 0.206 85 L C 2.202 178.990 176.870 -0.137 0.000 1.074 85 L CA 1.936 56.718 54.840 -0.098 0.000 0.745 85 L CB -0.977 41.104 42.059 0.038 0.000 0.898 85 L HN 0.121 nan 8.230 nan 0.000 0.433 86 A N -0.657 121.932 122.820 -0.384 0.000 1.859 86 A HA -0.305 4.015 4.320 0.001 0.000 0.217 86 A C 2.203 179.800 177.584 0.021 0.000 1.198 86 A CA 2.174 54.094 52.037 -0.195 0.000 0.629 86 A CB -0.888 18.013 19.000 -0.165 0.000 0.830 86 A HN 0.584 nan 8.150 nan 0.000 0.446 87 E N -0.668 119.517 120.200 -0.024 0.000 2.070 87 E HA -0.207 4.143 4.350 0.001 0.000 0.197 87 E C 2.354 178.954 176.600 -0.000 0.000 1.004 87 E CA 1.112 57.510 56.400 -0.002 0.000 0.805 87 E CB -0.323 29.361 29.700 -0.027 0.000 0.744 87 E HN 0.634 nan 8.360 nan 0.000 0.451 88 A N 0.419 123.208 122.820 -0.051 0.000 1.883 88 A HA -0.208 4.112 4.320 0.001 0.000 0.217 88 A C 1.876 179.408 177.584 -0.087 0.000 1.186 88 A CA 1.470 53.442 52.037 -0.108 0.000 0.624 88 A CB -0.764 18.110 19.000 -0.209 0.000 0.822 88 A HN 0.281 nan 8.150 nan 0.000 0.444 89 Y N -0.085 120.241 120.300 0.042 0.000 2.263 89 Y HA -0.067 4.484 4.550 0.001 0.000 0.292 89 Y C 2.417 178.355 175.900 0.063 0.000 1.130 89 Y CA 1.355 59.496 58.100 0.068 0.000 1.179 89 Y CB -0.376 38.144 38.460 0.100 0.000 0.998 89 Y HN 0.442 nan 8.280 nan 0.000 0.532 90 E N -0.734 119.588 120.200 0.202 0.000 2.110 90 E HA -0.175 4.175 4.350 0.001 0.000 0.193 90 E C 2.300 178.956 176.600 0.093 0.000 0.988 90 E CA 1.425 57.903 56.400 0.130 0.000 0.804 90 E CB -0.156 29.599 29.700 0.092 0.000 0.745 90 E HN 0.252 nan 8.360 nan 0.000 0.458 91 S N 0.419 116.161 115.700 0.070 0.000 2.383 91 S HA -0.094 4.376 4.470 0.001 0.000 0.227 91 S C 1.939 176.576 174.600 0.061 0.000 1.026 91 S CA 0.649 58.877 58.200 0.048 0.000 0.981 91 S CB -0.071 63.143 63.200 0.023 0.000 0.818 91 S HN 0.190 nan 8.310 nan 0.000 0.472 92 I N 1.497 122.116 120.570 0.082 0.000 2.202 92 I HA -0.200 3.970 4.170 0.001 0.000 0.242 92 I C 2.640 178.824 176.117 0.111 0.000 1.091 92 I CA 1.106 62.465 61.300 0.099 0.000 1.368 92 I CB -0.428 37.652 38.000 0.134 0.000 1.058 92 I HN 0.254 nan 8.210 nan 0.000 0.410 93 A N 0.430 123.324 122.820 0.123 0.000 1.908 93 A HA -0.253 4.067 4.320 0.001 0.000 0.218 93 A C 2.401 180.029 177.584 0.073 0.000 1.181 93 A CA 1.656 53.755 52.037 0.105 0.000 0.627 93 A CB -0.527 18.538 19.000 0.109 0.000 0.818 93 A HN 0.243 nan 8.150 nan 0.000 0.445 94 K N -0.138 120.300 120.400 0.063 0.000 2.032 94 K HA -0.140 4.181 4.320 0.001 0.000 0.209 94 K C 1.883 178.501 176.600 0.030 0.000 1.048 94 K CA 1.832 58.143 56.287 0.040 0.000 0.927 94 K CB -0.426 32.094 32.500 0.035 0.000 0.712 94 K HN 0.556 nan 8.250 nan 0.000 0.441 95 I N 0.612 121.209 120.570 0.046 0.000 2.226 95 I HA -0.268 3.903 4.170 0.001 0.000 0.245 95 I C 2.297 178.443 176.117 0.048 0.000 1.100 95 I CA 0.728 62.057 61.300 0.048 0.000 1.374 95 I CB -0.135 37.914 38.000 0.082 0.000 1.057 95 I HN -0.088 nan 8.210 nan 0.000 0.413 96 V N 1.090 121.062 119.914 0.096 0.000 2.343 96 V HA -0.280 3.841 4.120 0.001 0.000 0.247 96 V C 2.171 178.267 176.094 0.003 0.000 1.051 96 V CA 1.860 64.233 62.300 0.122 0.000 1.036 96 V CB -0.802 31.101 31.823 0.132 0.000 0.654 96 V HN 0.463 nan 8.190 nan 0.000 0.451 97 N N 0.313 119.013 118.700 -0.000 0.000 2.080 97 N HA -0.142 4.598 4.740 0.001 0.000 0.189 97 N C 1.572 177.041 175.510 -0.069 0.000 1.036 97 N CA 1.651 54.685 53.050 -0.026 0.000 0.846 97 N CB -0.468 38.017 38.487 -0.003 0.000 1.015 97 N HN 0.440 nan 8.380 nan 0.000 0.423 98 D N 0.696 121.055 120.400 -0.068 0.000 2.221 98 D HA -0.062 4.578 4.640 0.001 0.000 0.204 98 D C 0.824 177.032 176.300 -0.153 0.000 0.982 98 D CA 0.889 54.839 54.000 -0.083 0.000 0.857 98 D CB -0.225 40.542 40.800 -0.054 0.000 0.934 98 D HN 0.324 nan 8.370 nan 0.000 0.475 99 N N 0.013 118.548 118.700 -0.275 0.000 2.203 99 N HA 0.029 4.770 4.740 0.001 0.000 0.207 99 N C -0.470 174.690 175.510 -0.583 0.000 1.130 99 N CA -0.076 52.669 53.050 -0.509 0.000 0.861 99 N CB 0.409 38.383 38.487 -0.856 0.000 1.005 99 N HN 0.069 nan 8.380 nan 0.000 0.507 100 N N 0.632 119.144 118.700 -0.313 0.000 2.716 100 N HA -0.221 4.519 4.740 0.001 0.000 0.250 100 N C -1.195 174.248 175.510 -0.111 0.000 1.033 100 N CA 0.454 53.403 53.050 -0.169 0.000 0.727 100 N CB -1.158 37.260 38.487 -0.114 0.000 0.950 100 N HN 0.291 nan 8.380 nan 0.000 0.541 101 Y N 0.382 120.671 120.300 -0.018 0.000 2.442 101 Y HA 0.090 4.641 4.550 0.001 0.000 0.330 101 Y C 1.689 177.570 175.900 -0.032 0.000 1.129 101 Y CA -0.319 57.762 58.100 -0.033 0.000 1.365 101 Y CB 0.685 39.126 38.460 -0.031 0.000 1.233 101 Y HN 0.036 nan 8.280 nan 0.000 0.529 102 K N 0.571 121.054 120.400 0.137 0.000 2.353 102 K HA 0.167 4.487 4.320 0.001 0.000 0.195 102 K C 0.075 176.694 176.600 0.031 0.000 1.031 102 K CA 0.217 56.538 56.287 0.056 0.000 1.079 102 K CB 0.664 33.183 32.500 0.032 0.000 0.857 102 K HN 0.348 nan 8.250 nan 0.000 0.535 103 S N 1.038 116.755 115.700 0.028 0.000 2.736 103 S HA 0.411 4.881 4.470 0.001 0.000 0.285 103 S C -1.306 173.273 174.600 -0.036 0.000 1.163 103 S CA -0.607 57.593 58.200 -0.001 0.000 1.025 103 S CB 1.124 64.319 63.200 -0.008 0.000 1.030 103 S HN -0.093 nan 8.310 nan 0.000 0.486 104 V N 3.120 123.024 119.914 -0.016 0.000 2.789 104 V HA 0.900 5.020 4.120 0.001 0.000 0.311 104 V C -0.126 175.968 176.094 0.000 0.000 1.073 104 V CA -0.819 61.462 62.300 -0.032 0.000 0.921 104 V CB 1.881 33.705 31.823 0.001 0.000 1.009 104 V HN 0.966 nan 8.190 nan 0.000 0.426 105 A N 4.730 127.536 122.820 -0.024 0.000 2.331 105 A HA 0.931 5.252 4.320 0.001 0.000 0.320 105 A C -0.975 176.614 177.584 0.008 0.000 1.138 105 A CA -0.502 51.544 52.037 0.015 0.000 0.790 105 A CB 0.982 19.908 19.000 -0.124 0.000 1.206 105 A HN 0.928 nan 8.150 nan 0.000 0.470 106 I N 4.225 124.863 120.570 0.114 0.000 2.569 106 I HA 0.569 4.740 4.170 0.001 0.000 0.290 106 I C -2.661 173.572 176.117 0.194 0.000 1.088 106 I CA -2.470 58.910 61.300 0.133 0.000 1.047 106 I CB 3.178 41.287 38.000 0.182 0.000 1.237 106 I HN 0.493 nan 8.210 nan 0.000 0.421 107 P HA 0.278 nan 4.420 nan 0.000 0.280 107 P C -1.150 176.306 177.300 0.259 0.000 1.272 107 P CA -0.541 62.675 63.100 0.195 0.000 0.819 107 P CB 1.179 32.951 31.700 0.121 0.000 1.122 108 L N 1.535 122.923 121.223 0.276 0.000 2.334 108 L HA 0.223 4.563 4.340 0.001 0.000 0.286 108 L C 0.784 177.848 176.870 0.323 0.000 1.108 108 L CA -0.570 54.480 54.840 0.351 0.000 0.875 108 L CB -0.541 41.725 42.059 0.345 0.000 1.246 108 L HN 0.229 nan 8.230 nan 0.000 0.439 109 L N 3.561 124.972 121.223 0.313 0.000 2.593 109 L HA -0.128 4.213 4.340 0.001 0.000 0.287 109 L C 1.262 178.294 176.870 0.271 0.000 1.243 109 L CA 0.409 55.341 54.840 0.154 0.000 0.890 109 L CB 0.247 42.211 42.059 -0.159 0.000 1.134 109 L HN 0.845 nan 8.230 nan 0.000 0.502 110 S N -0.282 115.592 115.700 0.290 0.000 3.490 110 S HA -0.173 4.297 4.470 0.001 0.000 0.301 110 S C 0.907 175.748 174.600 0.402 0.000 1.233 110 S CA 1.138 59.600 58.200 0.437 0.000 0.914 110 S CB -1.281 62.241 63.200 0.537 0.000 1.047 110 S HN 1.007 nan 8.310 nan 0.000 0.602 111 T N -3.004 111.743 114.554 0.321 0.000 3.044 111 T HA 0.527 4.877 4.350 0.001 0.000 0.260 111 T C 1.155 175.978 174.700 0.204 0.000 1.019 111 T CA 0.666 62.968 62.100 0.338 0.000 0.921 111 T CB 0.794 69.972 68.868 0.517 0.000 1.053 111 T HN 0.552 nan 8.240 nan 0.000 0.533 112 G N 1.653 110.541 108.800 0.147 0.000 2.887 112 G HA2 0.421 4.381 3.960 0.001 0.000 0.210 112 G HA3 0.421 4.381 3.960 0.001 0.000 0.210 112 G C 0.884 175.841 174.900 0.095 0.000 1.964 112 G CA -0.370 44.762 45.100 0.054 0.000 0.738 112 G HN 0.297 nan 8.290 nan 0.000 0.790 113 I N 0.367 120.970 120.570 0.056 0.000 2.454 113 I HA -0.053 4.117 4.170 0.001 0.000 0.254 113 I C 1.820 178.119 176.117 0.304 0.000 1.156 113 I CA 0.917 62.272 61.300 0.091 0.000 1.433 113 I CB -0.052 37.932 38.000 -0.028 0.000 1.082 113 I HN 0.044 nan 8.210 nan 0.000 0.432 114 F N 0.461 120.473 119.950 0.104 0.000 2.765 114 F HA 0.066 4.593 4.527 0.000 0.000 0.302 114 F C 2.529 178.493 175.800 0.273 0.000 1.111 114 F CA 0.106 58.191 58.000 0.141 0.000 1.359 114 F CB -0.779 38.288 39.000 0.113 0.000 1.097 114 F HN 0.095 nan 8.300 nan 0.000 0.577 115 S N -1.037 114.903 115.700 0.400 0.000 2.527 115 S HA 0.163 4.634 4.470 0.001 0.000 0.222 115 S C 1.920 176.657 174.600 0.228 0.000 0.985 115 S CA 0.588 58.977 58.200 0.315 0.000 0.921 115 S CB -0.473 62.856 63.200 0.216 0.000 0.772 115 S HN 0.469 nan 8.310 nan 0.000 0.529 116 G N 1.836 110.774 108.800 0.231 0.000 2.203 116 G HA2 -0.365 3.595 3.960 0.001 0.000 0.263 116 G HA3 -0.365 3.595 3.960 0.001 0.000 0.263 116 G C 0.433 175.396 174.900 0.105 0.000 1.012 116 G CA 0.307 45.508 45.100 0.167 0.000 0.749 116 G HN 0.718 nan 8.290 nan 0.000 0.512 117 N N -2.362 116.399 118.700 0.101 0.000 2.967 117 N HA -0.136 4.605 4.740 0.001 0.000 0.241 117 N C 0.499 176.046 175.510 0.063 0.000 0.983 117 N CA 1.810 54.904 53.050 0.075 0.000 0.918 117 N CB -0.499 38.024 38.487 0.061 0.000 1.109 117 N HN 0.705 nan 8.380 nan 0.000 0.567 118 K N 0.542 120.972 120.400 0.051 0.000 2.139 118 K HA 0.256 4.576 4.320 0.001 0.000 0.243 118 K C -0.300 176.355 176.600 0.092 0.000 0.983 118 K CA -0.578 55.729 56.287 0.033 0.000 0.890 118 K CB 0.714 33.187 32.500 -0.045 0.000 1.090 118 K HN 0.050 nan 8.250 nan 0.000 0.445 119 D N 1.598 122.056 120.400 0.097 0.000 2.338 119 D HA 0.044 4.685 4.640 0.001 0.000 0.255 119 D C -0.134 176.182 176.300 0.027 0.000 1.237 119 D CA 0.198 54.291 54.000 0.155 0.000 0.883 119 D CB 0.445 41.296 40.800 0.085 0.000 1.087 119 D HN 0.329 nan 8.370 nan 0.000 0.485 120 R N 3.605 124.150 120.500 0.075 0.000 2.629 120 R HA 0.151 4.492 4.340 0.001 0.000 0.386 120 R C 1.607 177.863 176.300 -0.074 0.000 1.071 120 R CA -0.303 55.787 56.100 -0.017 0.000 1.104 120 R CB 0.445 30.743 30.300 -0.005 0.000 1.370 120 R HN 0.427 nan 8.270 nan 0.000 0.574 121 L N 0.398 121.405 121.223 -0.359 0.000 1.970 121 L HA -0.196 4.144 4.340 0.001 0.000 0.212 121 L C 1.655 178.362 176.870 -0.271 0.000 1.071 121 L CA 1.845 56.367 54.840 -0.530 0.000 0.751 121 L CB -0.236 41.117 42.059 -1.177 0.000 0.889 121 L HN 0.130 nan 8.230 nan 0.000 0.432 122 T N -0.682 113.712 114.554 -0.267 0.000 2.684 122 T HA -0.304 4.046 4.350 0.001 0.000 0.267 122 T C 1.715 176.332 174.700 -0.138 0.000 1.036 122 T CA 1.869 63.854 62.100 -0.191 0.000 1.148 122 T CB -0.273 68.490 68.868 -0.175 0.000 0.863 122 T HN 0.497 nan 8.240 nan 0.000 0.436 123 Q N 0.469 120.212 119.800 -0.095 0.000 2.061 123 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 123 Q C 2.520 178.575 176.000 0.092 0.000 0.984 123 Q CA 1.930 57.717 55.803 -0.026 0.000 0.846 123 Q CB -0.339 28.407 28.738 0.012 0.000 0.902 123 Q HN 0.452 nan 8.270 nan 0.000 0.421 124 S N -0.073 115.717 115.700 0.150 0.000 2.355 124 S HA -0.138 4.333 4.470 0.001 0.000 0.222 124 S C 1.925 176.596 174.600 0.118 0.000 1.031 124 S CA 1.095 59.478 58.200 0.305 0.000 0.993 124 S CB -0.380 63.021 63.200 0.335 0.000 0.859 124 S HN 0.474 nan 8.310 nan 0.000 0.453 125 L N 2.661 123.871 121.223 -0.022 0.000 2.042 125 L HA -0.060 4.280 4.340 0.001 0.000 0.210 125 L C 1.869 178.604 176.870 -0.225 0.000 1.076 125 L CA 1.909 56.662 54.840 -0.146 0.000 0.749 125 L CB -0.904 41.071 42.059 -0.141 0.000 0.893 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 N N -0.850 117.719 118.700 -0.218 0.000 2.205 126 N HA -0.191 4.550 4.740 0.001 0.000 0.186 126 N C 1.792 177.128 175.510 -0.290 0.000 1.015 126 N CA 1.424 54.308 53.050 -0.276 0.000 0.862 126 N CB -0.413 37.886 38.487 -0.312 0.000 0.986 126 N HN 0.563 nan 8.380 nan 0.000 0.429 127 H N 0.361 119.356 119.070 -0.126 0.000 2.403 127 H HA 0.061 4.617 4.556 0.001 0.000 0.298 127 H C 2.232 177.338 175.328 -0.371 0.000 1.059 127 H CA 0.253 56.245 56.048 -0.094 0.000 1.363 127 H CB -0.343 29.508 29.762 0.150 0.000 1.410 127 H HN 0.154 nan 8.280 nan 0.000 0.528 128 L N 0.736 121.482 121.223 -0.795 0.000 1.990 128 L HA -0.220 4.121 4.340 0.001 0.000 0.213 128 L C 2.279 178.939 176.870 -0.349 0.000 1.072 128 L CA 1.293 55.497 54.840 -1.060 0.000 0.755 128 L CB -0.417 41.112 42.059 -0.884 0.000 0.889 128 L HN 0.128 nan 8.230 nan 0.000 0.432 129 L N -1.131 119.911 121.223 -0.302 0.000 2.017 129 L HA -0.225 4.115 4.340 0.001 0.000 0.208 129 L C 2.529 179.347 176.870 -0.086 0.000 1.073 129 L CA 1.877 56.563 54.840 -0.256 0.000 0.745 129 L CB -1.050 40.790 42.059 -0.365 0.000 0.894 129 L HN 0.279 nan 8.230 nan 0.000 0.432 130 T N -0.086 114.419 114.554 -0.081 0.000 2.759 130 T HA -0.213 4.137 4.350 0.001 0.000 0.269 130 T C 1.915 176.643 174.700 0.047 0.000 1.042 130 T CA 1.508 63.604 62.100 -0.007 0.000 1.140 130 T CB -0.184 68.691 68.868 0.010 0.000 0.864 130 T HN 0.474 nan 8.240 nan 0.000 0.455 131 A N 1.099 123.954 122.820 0.059 0.000 1.855 131 A HA 0.142 4.463 4.320 0.001 0.000 0.213 131 A C 2.116 179.769 177.584 0.115 0.000 1.195 131 A CA 0.756 52.857 52.037 0.108 0.000 0.610 131 A CB -0.562 18.543 19.000 0.174 0.000 0.837 131 A HN 0.357 nan 8.150 nan 0.000 0.444 132 L N 0.397 121.700 121.223 0.134 0.000 2.465 132 L HA -0.090 4.251 4.340 0.001 0.000 0.224 132 L C 1.057 178.035 176.870 0.182 0.000 1.145 132 L CA 1.405 56.349 54.840 0.173 0.000 0.834 132 L CB -1.308 40.898 42.059 0.245 0.000 0.944 132 L HN 0.340 nan 8.230 nan 0.000 0.451 133 D N -0.716 119.801 120.400 0.196 0.000 2.310 133 D HA -0.121 4.519 4.640 0.001 0.000 0.212 133 D C 2.099 178.451 176.300 0.087 0.000 0.965 133 D CA 1.281 55.375 54.000 0.156 0.000 0.879 133 D CB 0.147 41.018 40.800 0.119 0.000 0.921 133 D HN 0.370 nan 8.370 nan 0.000 0.510 134 T N -2.619 111.981 114.554 0.076 0.000 3.113 134 T HA 0.001 4.351 4.350 0.001 0.000 0.256 134 T C 1.114 175.839 174.700 0.042 0.000 1.131 134 T CA 0.408 62.541 62.100 0.054 0.000 1.074 134 T CB -0.213 68.688 68.868 0.054 0.000 0.944 134 T HN 0.117 nan 8.240 nan 0.000 0.516 135 T N 0.489 115.068 114.554 0.042 0.000 2.897 135 T HA 0.475 4.826 4.350 0.001 0.000 0.278 135 T C -0.080 174.620 174.700 0.001 0.000 0.981 135 T CA -0.291 61.822 62.100 0.023 0.000 0.973 135 T CB 1.582 70.467 68.868 0.029 0.000 1.092 135 T HN 0.209 nan 8.240 nan 0.000 0.543 136 D N -0.656 119.739 120.400 -0.007 0.000 2.670 136 D HA 0.387 5.027 4.640 0.001 0.000 0.255 136 D C 0.478 176.756 176.300 -0.037 0.000 1.286 136 D CA -0.627 53.360 54.000 -0.022 0.000 0.830 136 D CB -0.419 40.373 40.800 -0.012 0.000 1.065 136 D HN 0.777 nan 8.370 nan 0.000 0.486 137 A N 0.193 122.986 122.820 -0.046 0.000 2.386 137 A HA 0.359 4.680 4.320 0.001 0.000 0.248 137 A C -0.017 177.499 177.584 -0.114 0.000 1.082 137 A CA -0.399 51.609 52.037 -0.049 0.000 0.789 137 A CB 0.370 19.359 19.000 -0.018 0.000 1.025 137 A HN 0.207 nan 8.150 nan 0.000 0.490 138 D N 1.495 121.855 120.400 -0.067 0.000 2.347 138 D HA 0.389 5.030 4.640 0.001 0.000 0.235 138 D C -0.743 175.529 176.300 -0.047 0.000 1.149 138 D CA 0.159 54.123 54.000 -0.061 0.000 0.850 138 D CB 1.360 42.165 40.800 0.008 0.000 1.061 138 D HN 0.122 nan 8.370 nan 0.000 0.487 139 V N 1.678 121.510 119.914 -0.138 0.000 2.370 139 V HA 0.505 4.626 4.120 0.001 0.000 0.283 139 V C 0.359 176.372 176.094 -0.135 0.000 1.023 139 V CA -0.967 61.271 62.300 -0.103 0.000 0.857 139 V CB 1.470 33.206 31.823 -0.145 0.000 0.985 139 V HN 0.611 nan 8.190 nan 0.000 0.443 140 A N 6.771 129.511 122.820 -0.134 0.000 2.366 140 A HA 0.689 5.009 4.320 0.001 0.000 0.322 140 A C -0.217 177.376 177.584 0.015 0.000 1.397 140 A CA -0.341 51.504 52.037 -0.320 0.000 0.984 140 A CB -0.224 18.764 19.000 -0.020 0.000 1.149 140 A HN 0.815 nan 8.150 nan 0.000 0.540 141 I N 3.023 123.554 120.570 -0.064 0.000 2.379 141 I HA 0.151 4.321 4.170 0.001 0.000 0.290 141 I C -0.650 175.499 176.117 0.054 0.000 1.063 141 I CA -0.038 61.309 61.300 0.079 0.000 1.351 141 I CB 0.216 38.253 38.000 0.062 0.000 1.410 141 I HN 0.559 nan 8.210 nan 0.000 0.505 142 Y N 5.854 126.178 120.300 0.039 0.000 2.334 142 Y HA 0.523 5.073 4.550 0.000 0.000 0.328 142 Y C 0.440 176.390 175.900 0.084 0.000 1.130 142 Y CA -0.540 57.590 58.100 0.051 0.000 1.163 142 Y CB 1.574 40.059 38.460 0.043 0.000 1.207 142 Y HN 0.709 nan 8.280 nan 0.000 0.471 143 C N 1.708 121.106 119.300 0.164 0.000 3.291 143 C HA 0.647 5.108 4.460 0.001 0.000 0.316 143 C C 0.328 175.377 174.990 0.098 0.000 1.391 143 C CA -0.980 58.127 59.018 0.149 0.000 1.394 143 C CB 2.313 30.162 27.740 0.181 0.000 1.744 143 C HN 0.982 nan 8.230 nan 0.000 0.461 144 R N -0.119 120.405 120.500 0.040 0.000 2.419 144 R HA 0.236 4.576 4.340 0.001 0.000 0.235 144 R C -0.295 175.988 176.300 -0.029 0.000 0.899 144 R CA -0.069 56.036 56.100 0.008 0.000 1.048 144 R CB 0.255 30.548 30.300 -0.012 0.000 1.182 144 R HN 0.859 nan 8.270 nan 0.000 0.544 145 D N 0.752 121.119 120.400 -0.054 0.000 2.175 145 D HA 0.113 4.754 4.640 0.001 0.000 0.248 145 D C 0.391 176.724 176.300 0.056 0.000 1.047 145 D CA -0.027 53.935 54.000 -0.063 0.000 0.883 145 D CB 1.684 42.321 40.800 -0.272 0.000 1.180 145 D HN -0.178 nan 8.370 nan 0.000 0.438 146 K N 2.438 122.869 120.400 0.052 0.000 2.031 146 K HA -0.113 4.208 4.320 0.001 0.000 0.205 146 K C 1.671 178.341 176.600 0.117 0.000 1.049 146 K CA 0.887 57.217 56.287 0.071 0.000 0.939 146 K CB 0.164 32.691 32.500 0.045 0.000 0.717 146 K HN 0.203 nan 8.250 nan 0.000 0.438 147 K N 0.151 120.642 120.400 0.152 0.000 2.063 147 K HA -0.171 4.150 4.320 0.001 0.000 0.208 147 K C 1.700 178.452 176.600 0.253 0.000 1.048 147 K CA 1.508 57.908 56.287 0.189 0.000 0.928 147 K CB -0.218 32.422 32.500 0.234 0.000 0.713 147 K HN 0.184 nan 8.250 nan 0.000 0.442 148 W N 1.603 122.905 121.300 0.004 0.000 2.358 148 W HA -0.128 4.533 4.660 0.002 0.000 0.303 148 W C 2.023 178.541 176.519 -0.001 0.000 1.208 148 W CA 1.625 58.973 57.345 0.004 0.000 1.274 148 W CB -0.715 28.753 29.460 0.013 0.000 1.138 148 W HN 0.365 nan 8.180 nan 0.000 0.515 149 E N -0.833 119.497 120.200 0.217 0.000 2.153 149 E HA -0.239 4.112 4.350 0.001 0.000 0.194 149 E C 1.951 178.587 176.600 0.060 0.000 0.988 149 E CA 1.613 58.079 56.400 0.110 0.000 0.811 149 E CB -0.693 29.051 29.700 0.074 0.000 0.746 149 E HN 0.043 nan 8.360 nan 0.000 0.466 150 M N 1.243 120.878 119.600 0.058 0.000 2.084 150 M HA -0.117 4.363 4.480 0.001 0.000 0.259 150 M C 2.412 178.710 176.300 -0.004 0.000 1.072 150 M CA 2.161 57.477 55.300 0.025 0.000 1.107 150 M CB -1.473 31.144 32.600 0.028 0.000 1.299 150 M HN 0.209 nan 8.290 nan 0.000 0.413 151 T N 1.720 116.260 114.554 -0.023 0.000 2.699 151 T HA -0.151 4.200 4.350 0.001 0.000 0.268 151 T C 2.087 176.735 174.700 -0.086 0.000 1.036 151 T CA 1.234 63.284 62.100 -0.083 0.000 1.147 151 T CB -0.434 68.332 68.868 -0.170 0.000 0.862 151 T HN 0.275 nan 8.240 nan 0.000 0.446 152 L N 0.244 121.434 121.223 -0.055 0.000 2.017 152 L HA -0.111 4.229 4.340 0.001 0.000 0.208 152 L C 2.793 179.643 176.870 -0.032 0.000 1.073 152 L CA 1.490 56.305 54.840 -0.042 0.000 0.745 152 L CB -0.393 41.674 42.059 0.014 0.000 0.894 152 L HN 0.235 nan 8.230 nan 0.000 0.432 153 K N -0.425 119.969 120.400 -0.010 0.000 2.057 153 K HA -0.175 4.145 4.320 0.001 0.000 0.207 153 K C 2.004 178.594 176.600 -0.017 0.000 1.049 153 K CA 1.164 57.449 56.287 -0.003 0.000 0.931 153 K CB -0.058 32.447 32.500 0.009 0.000 0.714 153 K HN 0.326 nan 8.250 nan 0.000 0.440 154 E N 0.530 120.713 120.200 -0.028 0.000 2.038 154 E HA -0.206 4.145 4.350 0.001 0.000 0.195 154 E C 2.106 178.675 176.600 -0.052 0.000 1.000 154 E CA 1.316 57.694 56.400 -0.037 0.000 0.803 154 E CB -0.170 29.505 29.700 -0.043 0.000 0.750 154 E HN 0.298 nan 8.360 nan 0.000 0.448 155 A N 1.052 123.828 122.820 -0.073 0.000 1.933 155 A HA -0.137 4.184 4.320 0.001 0.000 0.218 155 A C 2.533 180.055 177.584 -0.102 0.000 1.175 155 A CA 1.329 53.308 52.037 -0.097 0.000 0.628 155 A CB -0.618 18.307 19.000 -0.125 0.000 0.814 155 A HN 0.130 nan 8.150 nan 0.000 0.444 156 V N -0.449 119.413 119.914 -0.087 0.000 2.548 156 V HA -0.161 3.959 4.120 0.001 0.000 0.249 156 V C 2.950 179.018 176.094 -0.042 0.000 1.055 156 V CA 1.602 63.850 62.300 -0.087 0.000 1.065 156 V CB -0.853 30.945 31.823 -0.041 0.000 0.681 156 V HN 0.622 nan 8.190 nan 0.000 0.462 157 A N 1.240 124.045 122.820 -0.026 0.000 1.873 157 A HA -0.179 4.142 4.320 0.001 0.000 0.215 157 A C 2.377 179.951 177.584 -0.016 0.000 1.186 157 A CA 1.622 53.654 52.037 -0.008 0.000 0.616 157 A CB -0.390 18.606 19.000 -0.007 0.000 0.823 157 A HN 0.597 nan 8.150 nan 0.000 0.442 158 R N -0.635 119.845 120.500 -0.033 0.000 2.066 158 R HA -0.017 4.324 4.340 0.001 0.000 0.232 158 R C 1.520 177.797 176.300 -0.038 0.000 1.131 158 R CA 0.501 56.580 56.100 -0.034 0.000 0.955 158 R CB -0.662 29.612 30.300 -0.043 0.000 0.851 158 R HN 0.308 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.463 120.500 -0.062 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 159 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535