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 1vyh_1_M DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.204 63.200 0.007 0.000 0.593 7 N N 6.301 125.003 118.700 0.003 0.000 2.420 7 N HA 0.215 4.955 4.740 0.000 0.000 0.262 7 N C -1.136 174.371 175.510 -0.005 0.000 1.144 7 N CA -1.676 51.373 53.050 -0.002 0.000 0.952 7 N CB 1.040 39.527 38.487 -0.000 0.000 1.081 7 N HN 0.342 nan 8.380 nan 0.000 0.480 8 P HA -0.220 nan 4.420 nan 0.000 0.216 8 P C 0.972 178.253 177.300 -0.031 0.000 1.154 8 P CA 1.365 64.448 63.100 -0.029 0.000 0.865 8 P CB 0.001 31.676 31.700 -0.043 0.000 0.789 9 A N -0.204 122.599 122.820 -0.028 0.000 2.178 9 A HA 0.086 4.406 4.320 0.000 0.000 0.218 9 A C 2.119 179.702 177.584 -0.002 0.000 1.157 9 A CA 1.620 53.640 52.037 -0.029 0.000 0.689 9 A CB -1.004 17.980 19.000 -0.027 0.000 0.787 9 A HN 0.294 nan 8.150 nan 0.000 0.465 10 A N -1.041 121.786 122.820 0.011 0.000 2.470 10 A HA 0.509 4.829 4.320 0.000 0.000 0.251 10 A C 0.408 178.021 177.584 0.050 0.000 1.245 10 A CA -0.273 51.784 52.037 0.032 0.000 0.932 10 A CB 0.072 19.088 19.000 0.026 0.000 1.037 10 A HN 0.327 nan 8.150 nan 0.000 0.522 11 I N 3.082 123.681 120.570 0.049 0.000 2.297 11 I HA 0.218 4.388 4.170 0.000 0.000 0.291 11 I C -2.232 173.970 176.117 0.141 0.000 1.033 11 I CA -2.233 59.114 61.300 0.077 0.000 1.253 11 I CB 1.489 39.520 38.000 0.052 0.000 1.396 11 I HN 0.090 nan 8.210 nan 0.000 0.476 12 P HA -0.044 nan 4.420 nan 0.000 0.266 12 P C -0.728 176.860 177.300 0.480 0.000 1.193 12 P CA 0.562 63.858 63.100 0.327 0.000 0.770 12 P CB 0.515 32.380 31.700 0.274 0.000 0.836 13 H N 0.455 119.771 119.070 0.409 0.000 3.159 13 H HA 0.396 4.952 4.556 0.000 0.000 0.313 13 H C -1.753 173.466 175.328 -0.181 0.000 1.071 13 H CA -0.634 55.506 56.048 0.152 0.000 1.451 13 H CB 0.972 30.771 29.762 0.061 0.000 2.075 13 H HN 0.479 nan 8.280 nan 0.000 0.443 14 A N 3.524 125.599 122.820 -1.241 0.000 2.409 14 A HA 0.615 4.935 4.320 0.000 0.000 0.262 14 A C 0.450 177.202 177.584 -1.387 0.000 1.113 14 A CA 0.070 51.222 52.037 -1.476 0.000 0.790 14 A CB 0.100 18.051 19.000 -1.748 0.000 1.046 14 A HN 0.827 nan 8.150 nan 0.000 0.496 15 A N 3.214 124.932 122.820 -1.836 0.000 2.476 15 A HA 0.407 4.727 4.320 0.000 0.000 0.275 15 A C 0.238 177.325 177.584 -0.829 0.000 1.133 15 A CA -0.128 51.003 52.037 -1.510 0.000 0.797 15 A CB -0.458 17.149 19.000 -2.323 0.000 1.081 15 A HN 0.832 nan 8.150 nan 0.000 0.510 16 E N 1.676 121.589 120.200 -0.478 0.000 2.376 16 E HA 0.183 4.533 4.350 0.000 0.000 0.266 16 E C -0.120 176.361 176.600 -0.198 0.000 1.009 16 E CA 0.286 56.532 56.400 -0.255 0.000 0.902 16 E CB 0.660 30.271 29.700 -0.147 0.000 0.972 16 E HN 0.708 nan 8.360 nan 0.000 0.439 17 D N 2.927 123.254 120.400 -0.122 0.000 2.343 17 D HA 0.045 4.685 4.640 0.000 0.000 0.255 17 D C 0.334 176.597 176.300 -0.061 0.000 1.187 17 D CA -0.147 53.807 54.000 -0.076 0.000 0.875 17 D CB 0.509 41.291 40.800 -0.029 0.000 1.136 17 D HN 0.450 nan 8.370 nan 0.000 0.469 18 I N 0.103 120.638 120.570 -0.059 0.000 4.018 18 I HA 0.185 4.355 4.170 0.000 0.000 0.337 18 I C 1.452 177.550 176.117 -0.031 0.000 1.327 18 I CA -0.108 61.166 61.300 -0.043 0.000 1.100 18 I CB 0.044 38.017 38.000 -0.044 0.000 1.025 18 I HN 0.331 nan 8.210 nan 0.000 0.396 19 Q N 1.652 121.435 119.800 -0.029 0.000 2.324 19 Q HA 0.352 4.692 4.340 0.000 0.000 0.207 19 Q C 1.764 177.754 176.000 -0.017 0.000 0.928 19 Q CA 0.994 56.785 55.803 -0.021 0.000 0.890 19 Q CB 0.493 29.220 28.738 -0.018 0.000 1.001 19 Q HN 0.693 nan 8.270 nan 0.000 0.517 20 G N 1.472 110.262 108.800 -0.016 0.000 2.428 20 G HA2 -0.207 3.753 3.960 0.000 0.000 0.199 20 G HA3 -0.207 3.753 3.960 0.000 0.000 0.199 20 G C 0.355 175.248 174.900 -0.012 0.000 1.005 20 G CA 0.282 45.374 45.100 -0.014 0.000 0.671 20 G HN 0.426 nan 8.290 nan 0.000 0.485 21 D N 1.131 121.524 120.400 -0.012 0.000 2.328 21 D HA 0.281 4.921 4.640 0.000 0.000 0.221 21 D C 0.672 176.965 176.300 -0.012 0.000 1.072 21 D CA 0.283 54.275 54.000 -0.013 0.000 0.850 21 D CB -0.185 40.606 40.800 -0.014 0.000 0.922 21 D HN 0.153 nan 8.370 nan 0.000 0.516 22 D N 0.638 121.035 120.400 -0.006 0.000 2.755 22 D HA -0.234 4.406 4.640 0.000 0.000 0.227 22 D C 0.863 177.164 176.300 0.001 0.000 1.211 22 D CA 0.312 54.313 54.000 0.002 0.000 0.663 22 D CB -0.454 40.343 40.800 -0.005 0.000 0.983 22 D HN 0.363 nan 8.370 nan 0.000 0.407 23 R N -0.726 119.785 120.500 0.018 0.000 2.127 23 R HA -0.048 4.292 4.340 0.000 0.000 0.217 23 R C 1.910 178.225 176.300 0.025 0.000 1.074 23 R CA 0.923 57.027 56.100 0.005 0.000 0.991 23 R CB -0.082 30.226 30.300 0.013 0.000 0.895 23 R HN 0.449 nan 8.270 nan 0.000 0.450 24 W N 1.052 122.281 121.300 -0.118 0.000 2.354 24 W HA -0.175 4.485 4.660 0.000 0.000 0.315 24 W C 1.802 178.245 176.519 -0.126 0.000 1.206 24 W CA 1.300 58.563 57.345 -0.137 0.000 1.290 24 W CB -0.087 29.256 29.460 -0.196 0.000 1.152 24 W HN -0.067 nan 8.180 nan 0.000 0.489 25 M N 0.244 119.809 119.600 -0.058 0.000 2.229 25 M HA -0.168 4.312 4.480 0.000 0.000 0.264 25 M C 2.029 178.205 176.300 -0.206 0.000 1.063 25 M CA 1.701 56.900 55.300 -0.169 0.000 1.114 25 M CB -1.592 30.993 32.600 -0.025 0.000 1.387 25 M HN -0.048 nan 8.290 nan 0.000 0.420 26 S N 0.614 116.211 115.700 -0.173 0.000 2.365 26 S HA -0.208 4.262 4.470 0.000 0.000 0.225 26 S C 1.863 176.263 174.600 -0.334 0.000 1.039 26 S CA 1.296 59.378 58.200 -0.196 0.000 1.033 26 S CB -0.369 62.747 63.200 -0.141 0.000 0.887 26 S HN 0.555 nan 8.310 nan 0.000 0.447 27 Q N -0.167 119.376 119.800 -0.429 0.000 2.079 27 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 27 Q C 2.191 177.495 176.000 -1.159 0.000 0.974 27 Q CA 1.641 57.000 55.803 -0.739 0.000 0.840 27 Q CB -0.322 28.057 28.738 -0.599 0.000 0.898 27 Q HN 0.716 nan 8.270 nan 0.000 0.430 28 H N 1.321 119.846 119.070 -0.908 0.000 2.353 28 H HA -0.080 4.476 4.556 0.000 0.000 0.300 28 H C 1.707 176.746 175.328 -0.482 0.000 1.090 28 H CA 1.805 57.431 56.048 -0.703 0.000 1.327 28 H CB 0.014 29.382 29.762 -0.656 0.000 1.383 28 H HN 0.160 nan 8.280 nan 0.000 0.508 29 N N 0.679 119.053 118.700 -0.543 0.000 2.069 29 N HA -0.182 4.558 4.740 0.000 0.000 0.191 29 N C 2.114 177.396 175.510 -0.380 0.000 1.031 29 N CA 1.305 54.099 53.050 -0.427 0.000 0.852 29 N CB -0.479 37.864 38.487 -0.241 0.000 1.018 29 N HN 0.450 nan 8.380 nan 0.000 0.423 30 R N 0.461 120.711 120.500 -0.417 0.000 2.119 30 R HA -0.139 4.201 4.340 0.000 0.000 0.246 30 R C 2.136 178.329 176.300 -0.178 0.000 1.146 30 R CA 1.351 57.270 56.100 -0.303 0.000 0.962 30 R CB -0.421 29.659 30.300 -0.365 0.000 0.863 30 R HN 0.254 nan 8.270 nan 0.000 0.442 31 F N 0.020 119.745 119.950 -0.375 0.000 2.102 31 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 31 F C 2.504 178.029 175.800 -0.459 0.000 1.105 31 F CA 0.707 58.315 58.000 -0.654 0.000 1.239 31 F CB -0.276 37.944 39.000 -1.299 0.000 0.991 31 F HN -0.120 nan 8.300 nan 0.000 0.474 32 V N 0.595 120.343 119.914 -0.277 0.000 2.343 32 V HA -0.314 3.806 4.120 0.000 0.000 0.247 32 V C 2.232 178.285 176.094 -0.068 0.000 1.051 32 V CA 1.696 63.880 62.300 -0.193 0.000 1.036 32 V CB -0.815 30.834 31.823 -0.291 0.000 0.654 32 V HN 0.321 nan 8.190 nan 0.000 0.451 33 L N 0.306 121.481 121.223 -0.081 0.000 2.012 33 L HA -0.226 4.114 4.340 0.000 0.000 0.210 33 L C 2.164 179.062 176.870 0.047 0.000 1.073 33 L CA 2.219 57.045 54.840 -0.024 0.000 0.748 33 L CB -0.660 41.374 42.059 -0.042 0.000 0.891 33 L HN 0.260 nan 8.230 nan 0.000 0.431 34 D N -1.020 119.445 120.400 0.108 0.000 2.182 34 D HA -0.205 4.435 4.640 0.000 0.000 0.201 34 D C 2.256 178.688 176.300 0.219 0.000 0.986 34 D CA 1.414 55.538 54.000 0.207 0.000 0.847 34 D CB -0.395 40.633 40.800 0.380 0.000 0.942 34 D HN 0.459 nan 8.370 nan 0.000 0.467 35 C N 0.450 119.887 119.300 0.227 0.000 2.432 35 C HA -0.024 4.436 4.460 0.000 0.000 0.282 35 C C 2.393 177.445 174.990 0.103 0.000 1.388 35 C CA 0.267 59.403 59.018 0.196 0.000 1.777 35 C CB -0.612 27.239 27.740 0.184 0.000 1.882 35 C HN 0.318 nan 8.230 nan 0.000 0.520 36 K N 0.824 121.267 120.400 0.072 0.000 2.167 36 K HA -0.111 4.209 4.320 0.000 0.000 0.203 36 K C 0.940 177.565 176.600 0.042 0.000 1.052 36 K CA 2.146 58.458 56.287 0.043 0.000 0.956 36 K CB 0.009 32.522 32.500 0.023 0.000 0.735 36 K HN 0.637 nan 8.250 nan 0.000 0.451 37 D N -1.265 119.167 120.400 0.052 0.000 2.510 37 D HA 0.083 4.723 4.640 0.000 0.000 0.234 37 D C 0.062 176.391 176.300 0.049 0.000 1.178 37 D CA -0.324 53.701 54.000 0.043 0.000 0.816 37 D CB 0.198 41.019 40.800 0.034 0.000 1.143 37 D HN -0.116 nan 8.370 nan 0.000 0.526 38 K N 0.890 121.331 120.400 0.068 0.000 2.179 38 K HA 0.420 4.740 4.320 0.000 0.000 0.238 38 K C 0.188 176.818 176.600 0.050 0.000 1.033 38 K CA -0.265 56.062 56.287 0.066 0.000 0.926 38 K CB 0.861 33.415 32.500 0.091 0.000 1.151 38 K HN 0.312 nan 8.250 nan 0.000 0.492 39 E N 0.431 120.654 120.200 0.038 0.000 2.829 39 E HA 0.276 4.626 4.350 0.000 0.000 0.350 39 E C -2.676 173.928 176.600 0.007 0.000 1.119 39 E CA -1.538 54.871 56.400 0.015 0.000 0.764 39 E CB 0.581 30.279 29.700 -0.003 0.000 1.576 39 E HN 0.208 nan 8.360 nan 0.000 0.379 40 P HA 0.321 nan 4.420 nan 0.000 0.278 40 P C -0.196 177.116 177.300 0.020 0.000 1.258 40 P CA -0.448 62.675 63.100 0.038 0.000 0.811 40 P CB 1.184 32.894 31.700 0.018 0.000 1.063 41 D N -0.944 119.489 120.400 0.054 0.000 2.262 41 D HA 0.057 4.697 4.640 0.000 0.000 0.212 41 D C 0.106 176.415 176.300 0.015 0.000 0.964 41 D CA 1.026 55.045 54.000 0.032 0.000 0.875 41 D CB 0.277 41.120 40.800 0.071 0.000 0.996 41 D HN 0.046 nan 8.370 nan 0.000 0.497 42 V N 1.540 121.477 119.914 0.038 0.000 2.656 42 V HA 0.401 4.521 4.120 0.000 0.000 0.307 42 V C -0.567 175.559 176.094 0.054 0.000 1.051 42 V CA -0.829 61.481 62.300 0.017 0.000 0.893 42 V CB 3.050 34.909 31.823 0.060 0.000 0.999 42 V HN -0.019 nan 8.190 nan 0.000 0.426 43 L N 4.690 125.907 121.223 -0.009 0.000 2.404 43 L HA 0.608 4.948 4.340 0.000 0.000 0.272 43 L C -1.743 175.149 176.870 0.038 0.000 0.980 43 L CA -0.265 54.566 54.840 -0.014 0.000 0.836 43 L CB 1.609 43.596 42.059 -0.119 0.000 1.238 43 L HN 0.546 nan 8.230 nan 0.000 0.408 44 F N 4.703 124.601 119.950 -0.086 0.000 2.405 44 F HA 0.468 4.995 4.527 0.000 0.000 0.355 44 F C 0.497 176.306 175.800 0.015 0.000 1.121 44 F CA -0.706 57.302 58.000 0.012 0.000 1.112 44 F CB 1.637 40.719 39.000 0.136 0.000 1.126 44 F HN 0.183 nan 8.300 nan 0.000 0.481 45 V N 0.744 120.787 119.914 0.215 0.000 2.815 45 V HA 1.104 5.224 4.120 0.000 0.000 0.314 45 V C -0.042 176.205 176.094 0.256 0.000 1.064 45 V CA -0.304 62.126 62.300 0.217 0.000 0.952 45 V CB 1.182 33.121 31.823 0.193 0.000 1.020 45 V HN 1.091 nan 8.190 nan 0.000 0.439 46 G N 3.185 112.135 108.800 0.249 0.000 2.334 46 G HA2 0.288 4.248 3.960 0.000 0.000 0.249 46 G HA3 0.288 4.248 3.960 0.000 0.000 0.249 46 G C -1.170 173.861 174.900 0.219 0.000 1.327 46 G CA 0.111 45.357 45.100 0.244 0.000 0.979 46 G HN 1.296 nan 8.290 nan 0.000 0.471 47 D N -0.821 119.671 120.400 0.154 0.000 2.530 47 D HA 0.521 5.161 4.640 0.000 0.000 0.282 47 D C 2.020 178.390 176.300 0.116 0.000 1.204 47 D CA 0.855 54.930 54.000 0.126 0.000 1.093 47 D CB -0.062 40.762 40.800 0.041 0.000 1.154 47 D HN 0.656 nan 8.370 nan 0.000 0.593 48 S N -0.686 115.080 115.700 0.110 0.000 2.387 48 S HA -0.242 4.228 4.470 0.000 0.000 0.230 48 S C 1.982 176.669 174.600 0.145 0.000 1.035 48 S CA 1.342 59.626 58.200 0.140 0.000 1.014 48 S CB -0.635 62.696 63.200 0.219 0.000 0.836 48 S HN 0.446 nan 8.310 nan 0.000 0.466 49 M N 1.229 120.820 119.600 -0.014 0.000 2.149 49 M HA -0.028 4.452 4.480 0.000 0.000 0.261 49 M C 2.261 178.741 176.300 0.299 0.000 1.064 49 M CA 1.054 56.290 55.300 -0.108 0.000 1.102 49 M CB -1.591 30.314 32.600 -1.158 0.000 1.369 49 M HN 0.248 nan 8.290 nan 0.000 0.408 50 V N 0.510 120.603 119.914 0.298 0.000 2.283 50 V HA -0.260 3.860 4.120 0.000 0.000 0.243 50 V C 2.565 178.789 176.094 0.217 0.000 1.039 50 V CA 2.069 64.632 62.300 0.437 0.000 1.016 50 V CB -0.939 31.124 31.823 0.401 0.000 0.650 50 V HN 0.464 nan 8.190 nan 0.000 0.449 51 Q N -0.228 119.661 119.800 0.148 0.000 2.061 51 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 51 Q C 2.169 178.155 176.000 -0.024 0.000 0.984 51 Q CA 1.968 57.801 55.803 0.050 0.000 0.846 51 Q CB -0.316 28.480 28.738 0.097 0.000 0.902 51 Q HN 0.458 nan 8.270 nan 0.000 0.421 52 L N 0.210 121.481 121.223 0.081 0.000 2.217 52 L HA -0.093 4.247 4.340 0.000 0.000 0.211 52 L C 2.309 179.146 176.870 -0.054 0.000 1.107 52 L CA 1.462 56.348 54.840 0.077 0.000 0.783 52 L CB -0.671 41.573 42.059 0.307 0.000 0.919 52 L HN 0.598 nan 8.230 nan 0.000 0.442 53 M N -0.593 118.922 119.600 -0.141 0.000 2.108 53 M HA -0.320 4.160 4.480 0.000 0.000 0.261 53 M C 2.131 178.305 176.300 -0.209 0.000 1.066 53 M CA 1.819 56.882 55.300 -0.395 0.000 1.107 53 M CB -0.119 32.518 32.600 0.061 0.000 1.356 53 M HN 0.240 nan 8.290 nan 0.000 0.406 54 Q N -0.384 119.105 119.800 -0.518 0.000 2.226 54 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 54 Q C 1.612 177.363 176.000 -0.416 0.000 0.975 54 Q CA 1.130 56.389 55.803 -0.907 0.000 0.866 54 Q CB 0.156 28.188 28.738 -1.177 0.000 0.915 54 Q HN 0.531 nan 8.270 nan 0.000 0.440 55 Q N -0.935 118.667 119.800 -0.330 0.000 2.451 55 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 55 Q C -0.556 175.226 176.000 -0.363 0.000 0.947 55 Q CA 0.521 56.116 55.803 -0.347 0.000 0.937 55 Q CB 0.312 28.808 28.738 -0.403 0.000 1.025 55 Q HN 0.371 nan 8.270 nan 0.000 0.511 56 Y N 0.102 120.358 120.300 -0.073 0.000 2.387 56 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 56 Y C 1.604 177.535 175.900 0.052 0.000 1.133 56 Y CA -0.700 57.396 58.100 -0.007 0.000 1.152 56 Y CB 1.099 39.548 38.460 -0.019 0.000 1.215 56 Y HN -0.094 nan 8.280 nan 0.000 0.466 57 E N 1.624 121.958 120.200 0.222 0.000 2.187 57 E HA -0.242 4.108 4.350 0.000 0.000 0.199 57 E C 1.947 178.620 176.600 0.122 0.000 1.004 57 E CA 1.734 58.216 56.400 0.137 0.000 0.813 57 E CB -0.171 29.592 29.700 0.105 0.000 0.736 57 E HN 0.830 nan 8.360 nan 0.000 0.468 58 I N -1.462 119.194 120.570 0.143 0.000 2.830 58 I HA -0.121 4.049 4.170 0.000 0.000 0.263 58 I C 2.196 178.342 176.117 0.048 0.000 1.230 58 I CA 0.822 62.159 61.300 0.060 0.000 1.480 58 I CB -0.218 37.821 38.000 0.065 0.000 1.095 58 I HN 0.102 nan 8.210 nan 0.000 0.455 59 W N 3.528 124.821 121.300 -0.013 0.000 2.379 59 W HA -0.201 4.459 4.660 -0.000 0.000 0.307 59 W C 2.440 178.934 176.519 -0.040 0.000 1.200 59 W CA 2.019 59.361 57.345 -0.004 0.000 1.297 59 W CB -0.258 29.202 29.460 0.000 0.000 1.140 59 W HN 0.306 nan 8.180 nan 0.000 0.507 60 R N 0.619 121.218 120.500 0.165 0.000 2.316 60 R HA -0.069 4.271 4.340 0.000 0.000 0.202 60 R C 1.830 178.082 176.300 -0.079 0.000 1.029 60 R CA 1.758 57.889 56.100 0.052 0.000 1.018 60 R CB -0.699 29.663 30.300 0.104 0.000 0.888 60 R HN 0.218 nan 8.270 nan 0.000 0.471 61 E N -0.200 119.924 120.200 -0.126 0.000 2.216 61 E HA -0.008 4.342 4.350 0.000 0.000 0.192 61 E C 0.949 177.368 176.600 -0.301 0.000 0.973 61 E CA 0.443 56.739 56.400 -0.174 0.000 0.851 61 E CB 0.305 29.918 29.700 -0.145 0.000 0.804 61 E HN 0.345 nan 8.360 nan 0.000 0.477 62 L N -1.270 119.669 121.223 -0.474 0.000 2.586 62 L HA 0.159 4.499 4.340 0.000 0.000 0.204 62 L C 1.195 177.687 176.870 -0.630 0.000 1.053 62 L CA 0.690 55.090 54.840 -0.733 0.000 0.856 62 L CB 0.126 41.469 42.059 -1.194 0.000 1.192 62 L HN 0.094 nan 8.230 nan 0.000 0.484 63 F N -2.118 117.594 119.950 -0.397 0.000 2.694 63 F HA 0.250 4.777 4.527 0.000 0.000 0.292 63 F C 2.445 177.871 175.800 -0.624 0.000 1.121 63 F CA 0.117 57.777 58.000 -0.568 0.000 1.352 63 F CB -0.954 37.441 39.000 -1.010 0.000 1.107 63 F HN -0.179 nan 8.300 nan 0.000 0.597 64 S N 1.212 116.611 115.700 -0.501 0.000 2.359 64 S HA -0.148 4.322 4.470 0.000 0.000 0.223 64 S C -0.552 173.921 174.600 -0.212 0.000 1.039 64 S CA 1.864 59.911 58.200 -0.256 0.000 1.042 64 S CB -1.146 61.987 63.200 -0.112 0.000 0.915 64 S HN 0.174 nan 8.310 nan 0.000 0.439 65 P HA 0.067 nan 4.420 nan 0.000 0.239 65 P C 0.679 177.769 177.300 -0.350 0.000 1.184 65 P CA 0.460 63.400 63.100 -0.268 0.000 0.760 65 P CB 0.071 31.679 31.700 -0.154 0.000 0.884 66 L N -1.946 119.155 121.223 -0.203 0.000 2.591 66 L HA 0.126 4.466 4.340 0.000 0.000 0.228 66 L C -0.203 176.680 176.870 0.023 0.000 1.133 66 L CA 0.297 55.104 54.840 -0.054 0.000 0.880 66 L CB -1.762 40.347 42.059 0.084 0.000 1.033 66 L HN 0.139 nan 8.230 nan 0.000 0.450 67 H N -1.695 117.389 119.070 0.022 0.000 2.935 67 H HA -0.018 4.538 4.556 -0.000 0.000 0.341 67 H C 0.151 175.503 175.328 0.040 0.000 1.161 67 H CA 0.448 56.515 56.048 0.031 0.000 1.135 67 H CB -1.616 28.160 29.762 0.024 0.000 1.605 67 H HN 0.336 nan 8.280 nan 0.000 0.409 68 A N 2.256 125.142 122.820 0.111 0.000 2.342 68 A HA 0.764 5.084 4.320 0.000 0.000 0.323 68 A C -0.169 177.530 177.584 0.192 0.000 1.125 68 A CA -0.730 51.385 52.037 0.129 0.000 0.785 68 A CB 1.356 20.355 19.000 -0.001 0.000 1.221 68 A HN 0.337 nan 8.150 nan 0.000 0.463 69 L N 1.829 123.124 121.223 0.120 0.000 2.330 69 L HA 0.486 4.826 4.340 0.000 0.000 0.271 69 L C -0.378 176.471 176.870 -0.034 0.000 1.013 69 L CA -0.898 53.938 54.840 -0.007 0.000 0.816 69 L CB 1.950 43.845 42.059 -0.273 0.000 1.287 69 L HN 0.771 nan 8.230 nan 0.000 0.435 70 N N 2.381 121.029 118.700 -0.087 0.000 2.524 70 N HA 0.283 5.023 4.740 0.000 0.000 0.261 70 N C -0.874 174.599 175.510 -0.060 0.000 0.998 70 N CA -0.258 52.733 53.050 -0.098 0.000 0.915 70 N CB 0.729 39.000 38.487 -0.359 0.000 1.187 70 N HN 0.464 nan 8.380 nan 0.000 0.507 71 F N 1.132 120.873 119.950 -0.348 0.000 2.916 71 F HA 0.312 4.839 4.527 -0.000 0.000 0.294 71 F C 1.542 177.061 175.800 -0.469 0.000 1.189 71 F CA -0.922 56.505 58.000 -0.957 0.000 1.369 71 F CB 0.865 39.413 39.000 -0.754 0.000 0.961 71 F HN 0.386 nan 8.300 nan 0.000 0.508 72 G N 1.539 110.368 108.800 0.047 0.000 2.395 72 G HA2 0.587 4.547 3.960 0.000 0.000 0.283 72 G HA3 0.587 4.547 3.960 0.000 0.000 0.283 72 G C -0.686 174.399 174.900 0.308 0.000 1.178 72 G CA -0.254 44.960 45.100 0.190 0.000 0.837 72 G HN 0.244 nan 8.290 nan 0.000 0.518 73 I N 0.996 121.754 120.570 0.314 0.000 2.582 73 I HA 0.375 4.545 4.170 0.000 0.000 0.292 73 I C 0.818 177.089 176.117 0.256 0.000 1.066 73 I CA -1.090 60.399 61.300 0.314 0.000 1.053 73 I CB 2.253 40.493 38.000 0.400 0.000 1.241 73 I HN 0.605 nan 8.210 nan 0.000 0.421 74 G N 2.374 111.294 108.800 0.198 0.000 2.441 74 G HA2 0.390 4.350 3.960 0.000 0.000 0.243 74 G HA3 0.390 4.350 3.960 0.000 0.000 0.243 74 G C 0.983 175.984 174.900 0.167 0.000 1.281 74 G CA 0.512 45.708 45.100 0.160 0.000 0.854 74 G HN 1.212 nan 8.290 nan 0.000 0.560 75 G N 1.737 110.632 108.800 0.158 0.000 2.189 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 75 G C 0.332 175.337 174.900 0.175 0.000 0.975 75 G CA 0.526 45.711 45.100 0.141 0.000 0.644 75 G HN 0.819 nan 8.290 nan 0.000 0.537 76 D N 1.210 121.749 120.400 0.232 0.000 2.399 76 D HA 0.498 5.138 4.640 0.000 0.000 0.241 76 D C 1.324 177.767 176.300 0.239 0.000 1.133 76 D CA 1.186 55.405 54.000 0.366 0.000 0.890 76 D CB 0.929 41.971 40.800 0.404 0.000 1.201 76 D HN 0.492 nan 8.370 nan 0.000 0.432 77 T N -2.412 112.233 114.554 0.153 0.000 2.922 77 T HA 0.366 4.716 4.350 0.000 0.000 0.281 77 T C 1.542 176.234 174.700 -0.013 0.000 1.005 77 T CA -0.282 61.777 62.100 -0.068 0.000 0.982 77 T CB 0.979 69.662 68.868 -0.308 0.000 1.158 77 T HN 0.353 nan 8.240 nan 0.000 0.566 78 T N -0.451 114.090 114.554 -0.020 0.000 2.720 78 T HA -0.153 4.197 4.350 0.000 0.000 0.268 78 T C 1.945 176.682 174.700 0.061 0.000 1.037 78 T CA 0.641 62.764 62.100 0.039 0.000 1.144 78 T CB -0.476 68.407 68.868 0.025 0.000 0.864 78 T HN 0.542 nan 8.240 nan 0.000 0.444 79 R N 1.011 121.499 120.500 -0.020 0.000 2.113 79 R HA -0.149 4.191 4.340 0.000 0.000 0.244 79 R C 2.361 178.778 176.300 0.196 0.000 1.142 79 R CA 2.160 58.286 56.100 0.043 0.000 0.953 79 R CB -0.870 29.392 30.300 -0.063 0.000 0.860 79 R HN 0.709 nan 8.270 nan 0.000 0.438 80 H N -0.368 118.813 119.070 0.185 0.000 2.299 80 H HA -0.038 4.518 4.556 0.000 0.000 0.302 80 H C 2.321 177.883 175.328 0.389 0.000 1.078 80 H CA 1.023 57.211 56.048 0.232 0.000 1.323 80 H CB -0.006 29.828 29.762 0.120 0.000 1.381 80 H HN -0.091 nan 8.280 nan 0.000 0.498 81 V N 1.319 121.487 119.914 0.424 0.000 2.332 81 V HA -0.270 3.850 4.120 0.000 0.000 0.248 81 V C 2.452 178.729 176.094 0.306 0.000 1.055 81 V CA 1.527 64.036 62.300 0.348 0.000 1.038 81 V CB -0.600 31.377 31.823 0.257 0.000 0.651 81 V HN 0.330 nan 8.190 nan 0.000 0.450 82 L N -1.644 119.740 121.223 0.269 0.000 1.944 82 L HA -0.289 4.051 4.340 0.000 0.000 0.218 82 L C 2.313 179.345 176.870 0.269 0.000 1.075 82 L CA 2.706 57.681 54.840 0.226 0.000 0.767 82 L CB -0.646 41.531 42.059 0.197 0.000 0.890 82 L HN 0.505 nan 8.230 nan 0.000 0.434 83 W N 0.855 122.246 121.300 0.153 0.000 2.304 83 W HA -0.287 4.373 4.660 -0.000 0.000 0.315 83 W C 2.895 179.461 176.519 0.078 0.000 1.233 83 W CA 1.838 59.261 57.345 0.130 0.000 1.261 83 W CB -0.119 29.448 29.460 0.178 0.000 1.150 83 W HN -0.003 nan 8.180 nan 0.000 0.494 84 R N -0.338 120.478 120.500 0.527 0.000 2.083 84 R HA -0.212 4.128 4.340 0.000 0.000 0.237 84 R C 2.181 178.604 176.300 0.205 0.000 1.137 84 R CA 2.017 58.297 56.100 0.301 0.000 0.951 84 R CB -1.146 29.342 30.300 0.312 0.000 0.851 84 R HN 0.350 nan 8.270 nan 0.000 0.434 85 L N 0.577 121.910 121.223 0.183 0.000 2.056 85 L HA -0.141 4.199 4.340 0.000 0.000 0.207 85 L C 2.617 179.516 176.870 0.049 0.000 1.078 85 L CA 1.288 56.208 54.840 0.133 0.000 0.749 85 L CB -0.324 41.815 42.059 0.133 0.000 0.901 85 L HN 0.117 nan 8.230 nan 0.000 0.433 86 K N 0.009 120.399 120.400 -0.016 0.000 2.097 86 K HA -0.103 4.217 4.320 0.000 0.000 0.206 86 K C 0.946 177.430 176.600 -0.194 0.000 1.049 86 K CA 0.968 57.189 56.287 -0.111 0.000 0.933 86 K CB 0.023 32.425 32.500 -0.163 0.000 0.717 86 K HN 0.319 nan 8.250 nan 0.000 0.442 87 N N -0.060 118.459 118.700 -0.302 0.000 2.466 87 N HA 0.033 4.773 4.740 0.000 0.000 0.251 87 N C 0.024 175.513 175.510 -0.036 0.000 1.164 87 N CA 0.621 53.480 53.050 -0.319 0.000 0.888 87 N CB 1.198 39.204 38.487 -0.801 0.000 1.177 87 N HN 0.389 nan 8.380 nan 0.000 0.498 88 G N 0.821 109.621 108.800 0.001 0.000 2.138 88 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 88 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 88 G C 0.437 175.371 174.900 0.056 0.000 0.998 88 G CA -0.418 44.696 45.100 0.023 0.000 0.668 88 G HN 0.392 nan 8.290 nan 0.000 0.516 89 E N -0.647 119.620 120.200 0.112 0.000 2.445 89 E HA 0.395 4.745 4.350 0.000 0.000 0.189 89 E C 1.496 178.235 176.600 0.232 0.000 1.069 89 E CA 0.005 56.498 56.400 0.156 0.000 0.871 89 E CB 0.082 29.874 29.700 0.153 0.000 0.991 89 E HN 0.529 nan 8.360 nan 0.000 0.481 90 L N 1.014 122.320 121.223 0.139 0.000 3.267 90 L HA 0.214 4.554 4.340 0.000 0.000 0.289 90 L C -0.392 176.523 176.870 0.075 0.000 1.260 90 L CA -0.097 54.810 54.840 0.112 0.000 1.034 90 L CB 0.573 42.683 42.059 0.085 0.000 1.413 90 L HN -0.044 nan 8.230 nan 0.000 0.594 91 E N 0.187 120.432 120.200 0.075 0.000 2.202 91 E HA 0.382 4.732 4.350 0.000 0.000 0.272 91 E C -0.106 176.526 176.600 0.052 0.000 0.951 91 E CA -0.543 55.886 56.400 0.048 0.000 0.813 91 E CB 1.437 31.156 29.700 0.031 0.000 1.151 91 E HN 0.105 nan 8.360 nan 0.000 0.398 92 N N -0.328 118.393 118.700 0.036 0.000 2.292 92 N HA -0.232 4.508 4.740 0.000 0.000 0.219 92 N C 0.879 176.409 175.510 0.032 0.000 1.011 92 N CA 1.937 55.006 53.050 0.032 0.000 2.776 92 N CB -1.744 36.763 38.487 0.034 0.000 0.819 92 N HN 0.701 nan 8.380 nan 0.000 0.457 93 I N 0.403 121.000 120.570 0.045 0.000 2.836 93 I HA 0.177 4.347 4.170 0.000 0.000 0.285 93 I C 0.407 176.536 176.117 0.020 0.000 1.174 93 I CA 0.452 61.773 61.300 0.035 0.000 1.405 93 I CB 0.484 38.510 38.000 0.044 0.000 1.385 93 I HN -0.032 nan 8.210 nan 0.000 0.594 94 K N 4.438 124.842 120.400 0.007 0.000 3.146 94 K HA 0.382 4.702 4.320 0.000 0.000 0.168 94 K C -2.659 173.935 176.600 -0.009 0.000 1.075 94 K CA -1.264 55.023 56.287 -0.000 0.000 0.843 94 K CB 0.692 33.190 32.500 -0.003 0.000 1.002 94 K HN 0.501 nan 8.250 nan 0.000 0.597 95 P HA 0.086 nan 4.420 nan 0.000 0.269 95 P C 0.280 177.564 177.300 -0.026 0.000 1.209 95 P CA -0.081 63.006 63.100 -0.022 0.000 0.776 95 P CB 1.215 32.894 31.700 -0.035 0.000 0.876 96 K N 0.501 120.884 120.400 -0.028 0.000 2.116 96 K HA 0.092 4.412 4.320 0.000 0.000 0.203 96 K C 0.388 176.959 176.600 -0.050 0.000 1.052 96 K CA 0.902 57.169 56.287 -0.033 0.000 0.952 96 K CB 0.148 32.631 32.500 -0.028 0.000 0.729 96 K HN 0.258 nan 8.250 nan 0.000 0.446 97 V N 1.694 121.568 119.914 -0.067 0.000 2.656 97 V HA 0.401 4.521 4.120 0.000 0.000 0.307 97 V C -0.778 175.236 176.094 -0.134 0.000 1.051 97 V CA -0.893 61.343 62.300 -0.106 0.000 0.893 97 V CB 1.960 33.702 31.823 -0.135 0.000 0.999 97 V HN 0.047 nan 8.190 nan 0.000 0.426 98 I N 3.798 124.282 120.570 -0.143 0.000 2.509 98 I HA 0.583 4.753 4.170 0.000 0.000 0.293 98 I C -0.801 175.184 176.117 -0.220 0.000 1.020 98 I CA -1.018 60.188 61.300 -0.157 0.000 1.088 98 I CB 2.216 40.169 38.000 -0.078 0.000 1.267 98 I HN 0.229 nan 8.210 nan 0.000 0.430 99 V N 6.653 126.378 119.914 -0.316 0.000 2.357 99 V HA 0.363 4.483 4.120 0.000 0.000 0.284 99 V C -0.114 175.902 176.094 -0.130 0.000 1.018 99 V CA -0.626 61.452 62.300 -0.370 0.000 0.841 99 V CB 2.030 33.322 31.823 -0.884 0.000 0.991 99 V HN 0.428 nan 8.190 nan 0.000 0.437 100 V N 4.989 124.880 119.914 -0.040 0.000 2.435 100 V HA 0.502 4.622 4.120 0.000 0.000 0.290 100 V C -0.957 175.272 176.094 0.224 0.000 1.030 100 V CA -0.438 61.920 62.300 0.096 0.000 0.881 100 V CB 1.853 33.722 31.823 0.077 0.000 0.983 100 V HN 0.895 nan 8.190 nan 0.000 0.445 101 W N 5.918 127.261 121.300 0.071 0.000 2.534 101 W HA 0.712 5.372 4.660 -0.000 0.000 0.292 101 W C -1.468 175.110 176.519 0.099 0.000 1.027 101 W CA -0.862 56.535 57.345 0.087 0.000 1.304 101 W CB 1.438 30.974 29.460 0.126 0.000 1.187 101 W HN 0.346 nan 8.180 nan 0.000 0.356 102 V N 3.128 123.182 119.914 0.233 0.000 3.049 102 V HA 0.924 5.044 4.120 0.000 0.000 0.309 102 V C 0.331 176.452 176.094 0.046 0.000 1.148 102 V CA -0.239 62.117 62.300 0.093 0.000 0.990 102 V CB 1.462 33.357 31.823 0.120 0.000 1.039 102 V HN 0.585 nan 8.190 nan 0.000 0.430 103 G N 1.390 110.177 108.800 -0.022 0.000 3.211 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.202 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.202 103 G C 0.987 175.818 174.900 -0.114 0.000 1.035 103 G CA 0.689 45.763 45.100 -0.044 0.000 0.846 103 G HN 0.876 nan 8.290 nan 0.000 0.464 104 T N 0.807 115.276 114.554 -0.142 0.000 2.977 104 T HA -0.019 4.331 4.350 0.000 0.000 0.271 104 T C 1.719 176.256 174.700 -0.272 0.000 1.105 104 T CA 1.803 63.786 62.100 -0.194 0.000 1.116 104 T CB -0.391 68.356 68.868 -0.202 0.000 0.878 104 T HN 0.318 nan 8.240 nan 0.000 0.509 105 N N 1.393 119.974 118.700 -0.198 0.000 2.280 105 N HA 0.103 4.843 4.740 0.000 0.000 0.192 105 N C 0.380 175.764 175.510 -0.211 0.000 1.109 105 N CA 0.030 52.993 53.050 -0.145 0.000 0.855 105 N CB 0.021 38.520 38.487 0.021 0.000 0.974 105 N HN 0.451 nan 8.380 nan 0.000 0.482 106 N N 1.509 120.042 118.700 -0.278 0.000 3.091 106 N HA -0.001 4.739 4.740 0.000 0.000 0.301 106 N C -0.567 174.807 175.510 -0.228 0.000 1.325 106 N CA 0.015 52.951 53.050 -0.191 0.000 1.143 106 N CB 0.015 38.423 38.487 -0.131 0.000 1.450 106 N HN 0.313 nan 8.380 nan 0.000 0.542 107 H N 0.478 119.523 119.070 -0.042 0.000 2.836 107 H HA -0.001 4.555 4.556 0.000 0.000 0.368 107 H C 0.892 176.194 175.328 -0.044 0.000 1.164 107 H CA 0.349 56.374 56.048 -0.038 0.000 1.425 107 H CB 0.573 30.314 29.762 -0.035 0.000 1.414 107 H HN 0.286 nan 8.280 nan 0.000 0.614 108 E N -1.125 119.120 120.200 0.074 0.000 4.155 108 E HA -0.227 4.123 4.350 0.000 0.000 0.367 108 E C -0.666 175.925 176.600 -0.014 0.000 0.631 108 E CA 0.429 56.839 56.400 0.016 0.000 1.351 108 E CB -0.642 29.059 29.700 0.001 0.000 1.759 108 E HN 0.658 nan 8.360 nan 0.000 0.401 109 N N 0.863 119.549 118.700 -0.024 0.000 2.269 109 N HA 0.198 4.938 4.740 0.000 0.000 0.304 109 N C -0.307 175.186 175.510 -0.028 0.000 1.072 109 N CA 0.150 53.181 53.050 -0.032 0.000 0.802 109 N CB 1.742 40.202 38.487 -0.045 0.000 1.348 109 N HN 0.097 nan 8.380 nan 0.000 0.484 110 T N -1.639 112.902 114.554 -0.021 0.000 2.900 110 T HA 0.244 4.594 4.350 0.000 0.000 0.307 110 T C 1.575 176.262 174.700 -0.021 0.000 1.065 110 T CA -0.265 61.825 62.100 -0.018 0.000 1.105 110 T CB 0.883 69.743 68.868 -0.012 0.000 0.979 110 T HN 0.519 nan 8.240 nan 0.000 0.544 111 A N 1.873 124.682 122.820 -0.018 0.000 1.915 111 A HA -0.222 4.098 4.320 0.000 0.000 0.220 111 A C 2.209 179.787 177.584 -0.010 0.000 1.198 111 A CA 2.326 54.353 52.037 -0.016 0.000 0.647 111 A CB -1.206 17.788 19.000 -0.010 0.000 0.825 111 A HN 0.955 nan 8.150 nan 0.000 0.456 112 E N -0.233 119.962 120.200 -0.008 0.000 2.038 112 E HA -0.185 4.165 4.350 0.000 0.000 0.195 112 E C 1.977 178.574 176.600 -0.005 0.000 1.000 112 E CA 1.709 58.107 56.400 -0.004 0.000 0.803 112 E CB -0.332 29.366 29.700 -0.004 0.000 0.750 112 E HN 0.782 nan 8.360 nan 0.000 0.448 113 E N -0.096 120.099 120.200 -0.009 0.000 2.085 113 E HA -0.183 4.167 4.350 0.000 0.000 0.194 113 E C 2.110 178.704 176.600 -0.010 0.000 0.994 113 E CA 1.304 57.698 56.400 -0.010 0.000 0.801 113 E CB -0.093 29.597 29.700 -0.016 0.000 0.743 113 E HN 0.041 nan 8.360 nan 0.000 0.453 114 V N 1.181 121.086 119.914 -0.015 0.000 2.287 114 V HA -0.316 3.804 4.120 0.000 0.000 0.248 114 V C 2.284 178.379 176.094 0.001 0.000 1.053 114 V CA 1.923 64.213 62.300 -0.015 0.000 1.027 114 V CB -0.745 31.060 31.823 -0.029 0.000 0.646 114 V HN 0.369 nan 8.190 nan 0.000 0.447 115 A N 0.370 123.192 122.820 0.004 0.000 1.902 115 A HA -0.120 4.200 4.320 0.000 0.000 0.217 115 A C 2.451 180.044 177.584 0.015 0.000 1.181 115 A CA 2.004 54.049 52.037 0.013 0.000 0.623 115 A CB -1.349 17.658 19.000 0.011 0.000 0.818 115 A HN 0.541 nan 8.150 nan 0.000 0.443 116 G N -0.428 108.378 108.800 0.010 0.000 2.513 116 G HA2 -0.104 3.856 3.960 0.000 0.000 0.219 116 G HA3 -0.104 3.856 3.960 0.000 0.000 0.219 116 G C 1.598 176.508 174.900 0.018 0.000 1.160 116 G CA 1.504 46.611 45.100 0.012 0.000 0.767 116 G HN 0.777 nan 8.290 nan 0.000 0.571 117 G N 1.106 109.916 108.800 0.016 0.000 2.514 117 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 117 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 117 G C 1.793 176.717 174.900 0.039 0.000 1.198 117 G CA 1.021 46.136 45.100 0.025 0.000 0.780 117 G HN 0.446 nan 8.290 nan 0.000 0.565 118 I N 0.712 121.306 120.570 0.040 0.000 2.118 118 I HA -0.239 3.931 4.170 0.000 0.000 0.241 118 I C 2.847 178.990 176.117 0.043 0.000 1.070 118 I CA 1.763 63.093 61.300 0.051 0.000 1.327 118 I CB -0.445 37.587 38.000 0.054 0.000 1.034 118 I HN 0.314 nan 8.210 nan 0.000 0.405 119 E N 0.827 121.047 120.200 0.033 0.000 2.086 119 E HA -0.305 4.045 4.350 0.000 0.000 0.200 119 E C 2.291 178.909 176.600 0.029 0.000 1.012 119 E CA 1.641 58.057 56.400 0.026 0.000 0.812 119 E CB -0.313 29.399 29.700 0.020 0.000 0.743 119 E HN 0.582 nan 8.360 nan 0.000 0.453 120 A N 0.882 123.722 122.820 0.033 0.000 1.902 120 A HA -0.190 4.130 4.320 0.000 0.000 0.217 120 A C 2.196 179.807 177.584 0.045 0.000 1.181 120 A CA 1.266 53.325 52.037 0.037 0.000 0.623 120 A CB -0.619 18.405 19.000 0.039 0.000 0.818 120 A HN 0.148 nan 8.150 nan 0.000 0.443 121 I N -0.588 120.015 120.570 0.056 0.000 2.127 121 I HA -0.265 3.905 4.170 0.000 0.000 0.241 121 I C 2.425 178.573 176.117 0.052 0.000 1.075 121 I CA 1.480 62.820 61.300 0.067 0.000 1.334 121 I CB -0.436 37.614 38.000 0.083 0.000 1.040 121 I HN 0.169 nan 8.210 nan 0.000 0.405 122 V N 0.126 120.065 119.914 0.042 0.000 2.250 122 V HA -0.410 3.710 4.120 0.000 0.000 0.250 122 V C 2.486 178.594 176.094 0.023 0.000 1.060 122 V CA 2.266 64.583 62.300 0.028 0.000 1.030 122 V CB -0.742 31.094 31.823 0.021 0.000 0.643 122 V HN 0.498 nan 8.190 nan 0.000 0.445 123 Q N -1.020 118.794 119.800 0.023 0.000 2.062 123 Q HA -0.296 4.044 4.340 0.000 0.000 0.209 123 Q C 2.275 178.287 176.000 0.021 0.000 0.996 123 Q CA 2.500 58.315 55.803 0.019 0.000 0.859 123 Q CB -0.292 28.459 28.738 0.020 0.000 0.920 123 Q HN 0.601 nan 8.270 nan 0.000 0.415 124 L N 0.134 121.374 121.223 0.029 0.000 2.012 124 L HA -0.218 4.122 4.340 0.000 0.000 0.210 124 L C 2.072 178.959 176.870 0.028 0.000 1.073 124 L CA 1.503 56.361 54.840 0.030 0.000 0.748 124 L CB -0.264 41.820 42.059 0.040 0.000 0.891 124 L HN 0.264 nan 8.230 nan 0.000 0.431 125 I N 0.356 120.945 120.570 0.032 0.000 2.099 125 I HA -0.372 3.799 4.170 0.000 0.000 0.239 125 I C 1.939 178.066 176.117 0.016 0.000 1.066 125 I CA 2.234 63.551 61.300 0.028 0.000 1.324 125 I CB -0.648 37.368 38.000 0.028 0.000 1.037 125 I HN 0.535 nan 8.210 nan 0.000 0.401 126 N N -1.174 117.533 118.700 0.011 0.000 2.575 126 N HA -0.081 4.659 4.740 0.000 0.000 0.192 126 N C 1.278 176.791 175.510 0.006 0.000 1.200 126 N CA 0.704 53.757 53.050 0.005 0.000 0.897 126 N CB -0.057 38.430 38.487 -0.000 0.000 0.990 126 N HN 0.222 nan 8.380 nan 0.000 0.449 127 T N 0.507 115.067 114.554 0.010 0.000 2.866 127 T HA 0.044 4.394 4.350 0.000 0.000 0.250 127 T C 1.742 176.448 174.700 0.009 0.000 1.033 127 T CA 0.519 62.624 62.100 0.009 0.000 1.145 127 T CB -0.029 68.845 68.868 0.010 0.000 0.866 127 T HN 0.110 nan 8.240 nan 0.000 0.434 128 R N 1.037 121.544 120.500 0.013 0.000 2.193 128 R HA 0.138 4.478 4.340 0.000 0.000 0.213 128 R C 0.659 176.967 176.300 0.013 0.000 1.055 128 R CA 0.904 57.012 56.100 0.014 0.000 0.995 128 R CB 0.286 30.598 30.300 0.020 0.000 0.893 128 R HN 0.232 nan 8.270 nan 0.000 0.459 129 Q N -0.587 119.220 119.800 0.011 0.000 2.805 129 Q HA 0.189 4.529 4.340 0.000 0.000 0.360 129 Q C -2.182 173.818 176.000 -0.000 0.000 0.832 129 Q CA -1.450 54.357 55.803 0.006 0.000 1.020 129 Q CB 1.667 30.410 28.738 0.008 0.000 1.444 129 Q HN 0.189 nan 8.270 nan 0.000 0.391 130 P HA -0.228 nan 4.420 nan 0.000 0.218 130 P C 1.254 178.549 177.300 -0.008 0.000 1.146 130 P CA 1.431 64.529 63.100 -0.003 0.000 0.813 130 P CB 0.343 32.042 31.700 -0.002 0.000 0.778 131 Q N 0.329 120.124 119.800 -0.009 0.000 2.389 131 Q HA 0.090 4.430 4.340 0.000 0.000 0.204 131 Q C 0.705 176.695 176.000 -0.018 0.000 0.944 131 Q CA 0.447 56.242 55.803 -0.012 0.000 0.908 131 Q CB -0.896 27.836 28.738 -0.011 0.000 1.002 131 Q HN 0.087 nan 8.270 nan 0.000 0.493 132 A N 1.826 124.635 122.820 -0.019 0.000 2.363 132 A HA 0.383 4.703 4.320 0.000 0.000 0.270 132 A C -0.308 177.256 177.584 -0.034 0.000 1.121 132 A CA -0.465 51.555 52.037 -0.028 0.000 0.800 132 A CB 0.423 19.406 19.000 -0.028 0.000 1.052 132 A HN 0.175 nan 8.150 nan 0.000 0.493 133 K N 2.074 122.447 120.400 -0.045 0.000 2.201 133 K HA 0.459 4.779 4.320 0.000 0.000 0.278 133 K C -1.068 175.491 176.600 -0.068 0.000 1.027 133 K CA 0.030 56.287 56.287 -0.051 0.000 0.909 133 K CB 1.226 33.693 32.500 -0.053 0.000 1.062 133 K HN 0.613 nan 8.250 nan 0.000 0.465 134 I N 4.401 124.934 120.570 -0.062 0.000 2.354 134 I HA 0.338 4.508 4.170 0.000 0.000 0.292 134 I C -0.107 175.959 176.117 -0.086 0.000 0.989 134 I CA -0.656 60.602 61.300 -0.072 0.000 1.188 134 I CB 1.229 39.203 38.000 -0.043 0.000 1.342 134 I HN 0.348 nan 8.210 nan 0.000 0.457 135 I N 6.581 127.077 120.570 -0.123 0.000 2.354 135 I HA 0.363 4.533 4.170 0.000 0.000 0.292 135 I C -0.619 175.424 176.117 -0.123 0.000 0.989 135 I CA -0.838 60.380 61.300 -0.137 0.000 1.188 135 I CB 1.776 39.656 38.000 -0.200 0.000 1.342 135 I HN 0.177 nan 8.210 nan 0.000 0.457 136 V N 7.279 127.139 119.914 -0.089 0.000 2.357 136 V HA 0.336 4.456 4.120 0.000 0.000 0.284 136 V C 0.229 176.261 176.094 -0.103 0.000 1.018 136 V CA -0.637 61.630 62.300 -0.056 0.000 0.841 136 V CB 1.381 33.203 31.823 -0.002 0.000 0.991 136 V HN 0.486 nan 8.190 nan 0.000 0.437 137 L N 4.452 125.550 121.223 -0.208 0.000 2.410 137 L HA 0.411 4.751 4.340 0.000 0.000 0.273 137 L C 1.288 178.115 176.870 -0.071 0.000 1.152 137 L CA 0.122 54.717 54.840 -0.409 0.000 0.855 137 L CB 0.448 41.704 42.059 -1.339 0.000 1.129 137 L HN 0.768 nan 8.230 nan 0.000 0.463 138 G N 3.544 112.346 108.800 0.003 0.000 2.594 138 G HA2 0.330 4.290 3.960 0.000 0.000 0.243 138 G HA3 0.330 4.290 3.960 0.000 0.000 0.243 138 G C -0.121 174.984 174.900 0.341 0.000 1.229 138 G CA -0.714 44.472 45.100 0.143 0.000 0.843 138 G HN 0.458 nan 8.290 nan 0.000 0.578 139 L N 0.493 121.868 121.223 0.253 0.000 2.416 139 L HA 0.238 4.578 4.340 0.000 0.000 0.272 139 L C 0.517 177.491 176.870 0.173 0.000 1.161 139 L CA -0.268 54.704 54.840 0.221 0.000 0.845 139 L CB 0.657 42.767 42.059 0.085 0.000 1.119 139 L HN 0.251 nan 8.230 nan 0.000 0.464 140 L N 3.783 125.092 121.223 0.144 0.000 2.399 140 L HA 0.448 4.788 4.340 0.000 0.000 0.265 140 L C -2.004 174.867 176.870 0.000 0.000 1.089 140 L CA -1.975 52.915 54.840 0.083 0.000 0.802 140 L CB 0.700 42.773 42.059 0.024 0.000 1.180 140 L HN 0.363 nan 8.230 nan 0.000 0.454 141 P HA 0.162 nan 4.420 nan 0.000 0.270 141 P C -1.294 175.975 177.300 -0.053 0.000 1.227 141 P CA -0.219 62.882 63.100 0.002 0.000 0.788 141 P CB 0.487 32.219 31.700 0.055 0.000 0.926 142 R N -0.600 119.881 120.500 -0.031 0.000 2.734 142 R HA 0.737 5.077 4.340 0.000 0.000 0.271 142 R C -0.868 175.431 176.300 -0.001 0.000 1.021 142 R CA -0.863 55.215 56.100 -0.037 0.000 0.893 142 R CB 0.831 31.086 30.300 -0.074 0.000 1.244 142 R HN 0.720 nan 8.270 nan 0.000 0.464 143 G N 0.755 109.571 108.800 0.027 0.000 2.721 143 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 143 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 143 G C 0.204 175.042 174.900 -0.103 0.000 1.236 143 G CA 0.183 45.255 45.100 -0.047 0.000 0.786 143 G HN 0.978 nan 8.290 nan 0.000 0.616 144 E N 0.376 120.325 120.200 -0.417 0.000 2.028 144 E HA -0.037 4.313 4.350 0.000 0.000 0.191 144 E C 1.028 177.540 176.600 -0.147 0.000 0.988 144 E CA 1.340 57.475 56.400 -0.440 0.000 0.799 144 E CB -0.012 29.190 29.700 -0.830 0.000 0.755 144 E HN 0.588 nan 8.360 nan 0.000 0.447 145 K N 0.759 121.072 120.400 -0.146 0.000 2.267 145 K HA 0.386 4.706 4.320 0.000 0.000 0.246 145 K C -2.607 173.965 176.600 -0.047 0.000 0.954 145 K CA -2.472 53.774 56.287 -0.069 0.000 0.824 145 K CB 1.630 34.087 32.500 -0.073 0.000 1.167 145 K HN -0.082 nan 8.250 nan 0.000 0.431 146 P HA -0.110 nan 4.420 nan 0.000 0.266 146 P C -1.090 176.199 177.300 -0.019 0.000 1.180 146 P CA 0.411 63.505 63.100 -0.009 0.000 0.765 146 P CB 0.325 32.025 31.700 -0.001 0.000 0.806 147 N N 1.069 119.761 118.700 -0.013 0.000 3.043 147 N HA 0.142 4.882 4.740 0.000 0.000 0.243 147 N C -2.843 172.663 175.510 -0.006 0.000 1.347 147 N CA -1.660 51.381 53.050 -0.014 0.000 0.896 147 N CB 0.602 39.075 38.487 -0.023 0.000 1.501 147 N HN -0.039 nan 8.380 nan 0.000 0.504 148 P HA -0.174 nan 4.420 nan 0.000 0.221 148 P C 1.442 178.744 177.300 0.002 0.000 1.153 148 P CA 1.403 64.504 63.100 0.000 0.000 0.858 148 P CB 0.280 31.982 31.700 0.003 0.000 0.783 149 L N -1.934 119.291 121.223 0.004 0.000 2.127 149 L HA -0.009 4.331 4.340 0.000 0.000 0.203 149 L C 2.756 179.621 176.870 -0.008 0.000 1.080 149 L CA 0.891 55.731 54.840 0.000 0.000 0.768 149 L CB -0.586 41.480 42.059 0.013 0.000 0.924 149 L HN -0.144 nan 8.230 nan 0.000 0.444 150 R N 0.096 120.594 120.500 -0.004 0.000 2.139 150 R HA -0.240 4.100 4.340 0.000 0.000 0.243 150 R C 2.309 178.612 176.300 0.005 0.000 1.145 150 R CA 1.692 57.793 56.100 0.003 0.000 0.976 150 R CB -0.065 30.240 30.300 0.008 0.000 0.866 150 R HN 0.397 nan 8.270 nan 0.000 0.449 151 Q N -0.078 119.723 119.800 0.003 0.000 2.049 151 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 151 Q C 1.994 177.994 176.000 -0.000 0.000 0.971 151 Q CA 1.785 57.590 55.803 0.003 0.000 0.833 151 Q CB 0.066 28.804 28.738 0.001 0.000 0.896 151 Q HN 0.143 nan 8.270 nan 0.000 0.434 152 K N 0.253 120.649 120.400 -0.006 0.000 1.991 152 K HA -0.206 4.114 4.320 0.000 0.000 0.212 152 K C 1.653 178.246 176.600 -0.013 0.000 1.049 152 K CA 1.848 58.127 56.287 -0.013 0.000 0.932 152 K CB -0.042 32.443 32.500 -0.025 0.000 0.717 152 K HN 0.116 nan 8.250 nan 0.000 0.441 153 N N 0.804 119.494 118.700 -0.016 0.000 2.094 153 N HA -0.204 4.536 4.740 0.000 0.000 0.191 153 N C 1.648 177.166 175.510 0.014 0.000 1.023 153 N CA 1.619 54.666 53.050 -0.006 0.000 0.857 153 N CB -0.686 37.796 38.487 -0.008 0.000 1.013 153 N HN 0.398 nan 8.380 nan 0.000 0.426 154 A N 0.992 123.821 122.820 0.015 0.000 1.869 154 A HA -0.264 4.056 4.320 0.000 0.000 0.218 154 A C 2.173 179.767 177.584 0.017 0.000 1.203 154 A CA 2.068 54.117 52.037 0.021 0.000 0.638 154 A CB -0.764 18.247 19.000 0.017 0.000 0.831 154 A HN 0.301 nan 8.150 nan 0.000 0.450 155 K N -0.775 119.631 120.400 0.010 0.000 2.044 155 K HA -0.131 4.189 4.320 0.000 0.000 0.210 155 K C 1.869 178.475 176.600 0.010 0.000 1.049 155 K CA 1.680 57.971 56.287 0.007 0.000 0.927 155 K CB -0.429 32.072 32.500 0.002 0.000 0.713 155 K HN 0.256 nan 8.250 nan 0.000 0.443 156 V N 1.850 121.770 119.914 0.009 0.000 2.250 156 V HA -0.354 3.766 4.120 0.000 0.000 0.250 156 V C 1.835 177.943 176.094 0.023 0.000 1.060 156 V CA 2.232 64.541 62.300 0.014 0.000 1.030 156 V CB -0.707 31.125 31.823 0.015 0.000 0.643 156 V HN 0.422 nan 8.190 nan 0.000 0.445 157 N N -0.271 118.447 118.700 0.030 0.000 2.069 157 N HA -0.214 4.526 4.740 0.000 0.000 0.191 157 N C 1.802 177.326 175.510 0.022 0.000 1.031 157 N CA 1.602 54.672 53.050 0.033 0.000 0.852 157 N CB -0.525 37.987 38.487 0.041 0.000 1.018 157 N HN 0.541 nan 8.380 nan 0.000 0.423 158 Q N 0.722 120.532 119.800 0.018 0.000 1.998 158 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 158 Q C 2.005 178.012 176.000 0.010 0.000 1.002 158 Q CA 1.546 57.356 55.803 0.012 0.000 0.858 158 Q CB -0.501 28.243 28.738 0.010 0.000 0.932 158 Q HN 0.383 nan 8.270 nan 0.000 0.416 159 L N -0.337 120.892 121.223 0.010 0.000 2.083 159 L HA -0.199 4.141 4.340 0.000 0.000 0.209 159 L C 2.329 179.205 176.870 0.010 0.000 1.083 159 L CA 0.870 55.716 54.840 0.009 0.000 0.752 159 L CB -0.463 41.601 42.059 0.008 0.000 0.899 159 L HN 0.329 nan 8.230 nan 0.000 0.433 160 L N -0.172 121.060 121.223 0.014 0.000 2.072 160 L HA -0.202 4.138 4.340 0.000 0.000 0.205 160 L C 2.636 179.512 176.870 0.009 0.000 1.079 160 L CA 1.111 55.960 54.840 0.015 0.000 0.752 160 L CB -0.467 41.605 42.059 0.022 0.000 0.906 160 L HN 0.220 nan 8.230 nan 0.000 0.436 161 K N 0.066 120.471 120.400 0.008 0.000 2.152 161 K HA -0.179 4.141 4.320 0.000 0.000 0.206 161 K C 1.879 178.480 176.600 0.002 0.000 1.048 161 K CA 1.382 57.671 56.287 0.004 0.000 0.933 161 K CB -0.112 32.391 32.500 0.004 0.000 0.721 161 K HN 0.054 nan 8.250 nan 0.000 0.447 162 V N 0.268 120.184 119.914 0.004 0.000 2.500 162 V HA -0.122 3.998 4.120 0.000 0.000 0.243 162 V C 2.077 178.172 176.094 0.002 0.000 1.039 162 V CA 1.790 64.091 62.300 0.002 0.000 1.053 162 V CB 0.232 32.057 31.823 0.003 0.000 0.695 162 V HN 0.666 nan 8.190 nan 0.000 0.463 163 S N -1.244 114.459 115.700 0.004 0.000 2.478 163 S HA 0.074 4.544 4.470 0.000 0.000 0.222 163 S C 1.831 176.433 174.600 0.004 0.000 1.008 163 S CA 0.673 58.876 58.200 0.004 0.000 0.928 163 S CB -0.123 63.081 63.200 0.007 0.000 0.781 163 S HN 0.475 nan 8.310 nan 0.000 0.518 164 L N 0.995 122.219 121.223 0.003 0.000 2.249 164 L HA 0.183 4.523 4.340 0.000 0.000 0.207 164 L C -1.114 175.753 176.870 -0.004 0.000 1.090 164 L CA 0.308 55.148 54.840 0.000 0.000 0.802 164 L CB -0.862 41.197 42.059 -0.001 0.000 0.947 164 L HN 0.241 nan 8.230 nan 0.000 0.453 165 P HA -0.073 nan 4.420 nan 0.000 0.239 165 P C 0.057 177.354 177.300 -0.005 0.000 1.184 165 P CA 0.908 64.004 63.100 -0.006 0.000 0.760 165 P CB 0.053 31.749 31.700 -0.006 0.000 0.884 166 K N -0.290 120.108 120.400 -0.003 0.000 2.318 166 K HA 0.413 4.733 4.320 0.000 0.000 0.243 166 K C -0.174 176.425 176.600 -0.002 0.000 1.047 166 K CA -0.957 55.328 56.287 -0.002 0.000 0.937 166 K CB -0.072 32.428 32.500 0.000 0.000 1.225 166 K HN -0.284 nan 8.250 nan 0.000 0.506 167 L N -0.486 120.736 121.223 -0.001 0.000 0.762 167 L HA -0.227 4.113 4.340 0.000 0.000 0.363 167 L C -0.658 176.210 176.870 -0.004 0.000 1.004 167 L CA 0.268 55.108 54.840 -0.001 0.000 1.223 167 L CB -0.679 41.380 42.059 0.001 0.000 0.295 167 L HN 0.889 nan 8.230 nan 0.000 0.182 168 A N 4.447 127.265 122.820 -0.004 0.000 2.409 168 A HA 0.578 4.898 4.320 0.000 0.000 0.262 168 A C 0.799 178.377 177.584 -0.011 0.000 1.113 168 A CA 0.328 52.361 52.037 -0.007 0.000 0.790 168 A CB 0.068 19.065 19.000 -0.006 0.000 1.046 168 A HN 1.004 nan 8.150 nan 0.000 0.496 169 N N -0.328 118.363 118.700 -0.014 0.000 2.696 169 N HA -0.143 4.597 4.740 0.000 0.000 0.256 169 N C -0.622 174.873 175.510 -0.025 0.000 1.031 169 N CA 1.284 54.322 53.050 -0.021 0.000 0.730 169 N CB -1.764 36.710 38.487 -0.021 0.000 0.894 169 N HN 0.917 nan 8.380 nan 0.000 0.544 170 V N -1.356 118.544 119.914 -0.023 0.000 2.841 170 V HA 0.662 4.782 4.120 0.000 0.000 0.310 170 V C -0.102 175.975 176.094 -0.028 0.000 1.090 170 V CA -1.072 61.212 62.300 -0.027 0.000 0.930 170 V CB 2.478 34.291 31.823 -0.017 0.000 1.014 170 V HN 0.284 nan 8.190 nan 0.000 0.425 171 Q N 3.180 122.957 119.800 -0.038 0.000 2.389 171 Q HA 0.798 5.138 4.340 0.000 0.000 0.277 171 Q C -1.203 174.771 176.000 -0.042 0.000 1.082 171 Q CA -0.982 54.800 55.803 -0.036 0.000 0.810 171 Q CB 3.062 31.777 28.738 -0.039 0.000 1.374 171 Q HN 0.793 nan 8.270 nan 0.000 0.422 172 L N 1.577 122.780 121.223 -0.032 0.000 2.305 172 L HA 0.491 4.831 4.340 0.000 0.000 0.281 172 L C -1.422 175.420 176.870 -0.046 0.000 1.085 172 L CA -0.560 54.260 54.840 -0.033 0.000 0.813 172 L CB 0.954 43.005 42.059 -0.013 0.000 1.157 172 L HN 0.672 nan 8.230 nan 0.000 0.436 173 L N 5.206 126.387 121.223 -0.071 0.000 2.301 173 L HA 0.428 4.768 4.340 0.000 0.000 0.278 173 L C -0.716 176.112 176.870 -0.071 0.000 1.022 173 L CA 0.090 54.884 54.840 -0.077 0.000 0.854 173 L CB 0.746 42.737 42.059 -0.113 0.000 1.226 173 L HN 0.707 nan 8.230 nan 0.000 0.429 174 D N 3.409 123.791 120.400 -0.030 0.000 2.500 174 D HA 0.125 4.765 4.640 0.000 0.000 0.219 174 D C -0.531 175.773 176.300 0.006 0.000 1.137 174 D CA -0.137 53.863 54.000 -0.000 0.000 0.946 174 D CB 0.603 41.412 40.800 0.016 0.000 1.022 174 D HN 0.432 nan 8.370 nan 0.000 0.518 175 T N 2.682 117.239 114.554 0.006 0.000 2.919 175 T HA 0.145 4.495 4.350 0.000 0.000 0.302 175 T C -0.066 174.675 174.700 0.068 0.000 1.031 175 T CA -0.172 61.944 62.100 0.026 0.000 1.127 175 T CB 0.975 69.864 68.868 0.035 0.000 0.952 175 T HN 0.262 nan 8.240 nan 0.000 0.540 176 D N 1.351 121.767 120.400 0.027 0.000 2.389 176 D HA 0.431 5.071 4.640 0.000 0.000 0.256 176 D C 0.420 176.648 176.300 -0.121 0.000 1.239 176 D CA -0.186 53.824 54.000 0.016 0.000 0.925 176 D CB 0.572 41.394 40.800 0.036 0.000 1.145 176 D HN 0.631 nan 8.370 nan 0.000 0.542 177 G N 0.977 109.600 108.800 -0.294 0.000 2.636 177 G HA2 0.390 4.350 3.960 0.000 0.000 0.246 177 G HA3 0.390 4.350 3.960 0.000 0.000 0.246 177 G C 0.950 175.441 174.900 -0.682 0.000 1.216 177 G CA -0.441 44.295 45.100 -0.607 0.000 0.854 177 G HN 0.442 nan 8.290 nan 0.000 0.572 178 G N -0.521 107.950 108.800 -0.548 0.000 3.263 178 G HA2 0.185 4.145 3.960 0.000 0.000 0.246 178 G HA3 0.185 4.145 3.960 0.000 0.000 0.246 178 G C 0.759 175.492 174.900 -0.279 0.000 0.982 178 G CA -0.342 44.516 45.100 -0.402 0.000 1.897 178 G HN 0.498 nan 8.290 nan 0.000 0.624 179 F N 0.062 120.002 119.950 -0.017 0.000 2.186 179 F HA -0.010 4.517 4.527 0.000 0.000 0.299 179 F C 1.251 177.111 175.800 0.099 0.000 1.090 179 F CA 0.245 58.278 58.000 0.056 0.000 1.307 179 F CB 0.244 39.270 39.000 0.044 0.000 1.019 179 F HN 0.054 nan 8.300 nan 0.000 0.489 180 V N -0.808 119.226 119.914 0.200 0.000 2.435 180 V HA 0.309 4.429 4.120 0.000 0.000 0.290 180 V C -0.477 175.651 176.094 0.055 0.000 1.030 180 V CA -1.103 61.297 62.300 0.166 0.000 0.881 180 V CB 0.940 32.831 31.823 0.113 0.000 0.983 180 V HN -0.023 nan 8.190 nan 0.000 0.445 181 H N 1.668 120.780 119.070 0.070 0.000 2.417 181 H HA 0.399 4.955 4.556 0.000 0.000 0.325 181 H C 1.587 176.937 175.328 0.037 0.000 1.549 181 H CA 0.280 56.357 56.048 0.047 0.000 1.476 181 H CB 0.671 30.463 29.762 0.049 0.000 1.732 181 H HN 0.625 nan 8.280 nan 0.000 0.695 182 S N 0.123 115.920 115.700 0.161 0.000 2.359 182 S HA -0.185 4.285 4.470 0.000 0.000 0.224 182 S C 1.237 175.884 174.600 0.079 0.000 1.035 182 S CA 1.693 59.945 58.200 0.086 0.000 1.018 182 S CB -0.369 62.876 63.200 0.074 0.000 0.876 182 S HN 0.812 nan 8.310 nan 0.000 0.448 183 D N 0.763 121.219 120.400 0.094 0.000 2.371 183 D HA 0.166 4.806 4.640 0.000 0.000 0.234 183 D C 1.170 177.509 176.300 0.064 0.000 1.049 183 D CA 0.700 54.739 54.000 0.065 0.000 0.907 183 D CB -0.993 39.839 40.800 0.053 0.000 0.891 183 D HN 0.442 nan 8.370 nan 0.000 0.531 184 G N -0.695 108.156 108.800 0.085 0.000 2.160 184 G HA2 -0.120 3.840 3.960 0.000 0.000 0.251 184 G HA3 -0.120 3.840 3.960 0.000 0.000 0.251 184 G C 0.322 175.271 174.900 0.082 0.000 1.008 184 G CA 0.174 45.319 45.100 0.075 0.000 0.724 184 G HN 0.870 nan 8.290 nan 0.000 0.514 185 A N -0.295 122.591 122.820 0.109 0.000 2.312 185 A HA 0.821 5.141 4.320 0.000 0.000 0.326 185 A C 0.241 177.932 177.584 0.179 0.000 1.172 185 A CA -0.647 51.454 52.037 0.107 0.000 0.821 185 A CB 0.846 19.893 19.000 0.077 0.000 1.166 185 A HN 0.683 nan 8.150 nan 0.000 0.493 186 I N 2.042 122.728 120.570 0.194 0.000 2.321 186 I HA 0.202 4.373 4.170 0.000 0.000 0.291 186 I C 0.784 177.068 176.117 0.278 0.000 0.998 186 I CA -0.242 61.214 61.300 0.259 0.000 1.227 186 I CB 1.659 39.803 38.000 0.241 0.000 1.368 186 I HN 0.634 nan 8.210 nan 0.000 0.466 187 S N 5.053 120.891 115.700 0.230 0.000 2.531 187 S HA 0.031 4.501 4.470 0.000 0.000 0.279 187 S C 1.275 175.924 174.600 0.081 0.000 1.305 187 S CA -0.899 57.399 58.200 0.164 0.000 1.058 187 S CB 0.618 63.914 63.200 0.161 0.000 0.899 187 S HN 0.869 nan 8.310 nan 0.000 0.493 188 C N 4.980 124.240 119.300 -0.067 0.000 2.485 188 C HA 0.175 4.635 4.460 0.000 0.000 0.283 188 C C 1.744 176.633 174.990 -0.169 0.000 1.478 188 C CA -0.229 58.611 59.018 -0.298 0.000 1.741 188 C CB -1.981 25.483 27.740 -0.460 0.000 1.675 188 C HN 0.927 nan 8.230 nan 0.000 0.573 189 H N 0.329 119.421 119.070 0.036 0.000 2.551 189 H HA 0.083 4.639 4.556 0.000 0.000 0.266 189 H C 0.982 176.373 175.328 0.104 0.000 0.977 189 H CA 1.170 57.261 56.048 0.071 0.000 1.163 189 H CB 0.118 29.919 29.762 0.065 0.000 1.381 189 H HN 0.629 nan 8.280 nan 0.000 0.581 190 D N -0.658 119.862 120.400 0.200 0.000 2.469 190 D HA 0.143 4.783 4.640 0.000 0.000 0.240 190 D C 0.166 176.489 176.300 0.039 0.000 1.087 190 D CA 0.296 54.427 54.000 0.217 0.000 0.876 190 D CB 1.252 42.294 40.800 0.403 0.000 1.160 190 D HN 0.157 nan 8.370 nan 0.000 0.497 191 M N 1.071 120.625 119.600 -0.076 0.000 2.060 191 M HA 0.188 4.668 4.480 0.000 0.000 0.275 191 M C -0.209 175.838 176.300 -0.421 0.000 0.919 191 M CA -0.632 54.496 55.300 -0.287 0.000 0.970 191 M CB 1.969 34.386 32.600 -0.305 0.000 1.670 191 M HN -0.162 nan 8.290 nan 0.000 0.440 192 F N 0.165 120.010 119.950 -0.175 0.000 2.604 192 F HA 0.054 4.581 4.527 0.000 0.000 0.298 192 F C 0.902 176.497 175.800 -0.342 0.000 1.131 192 F CA 0.620 58.483 58.000 -0.227 0.000 1.457 192 F CB -0.397 38.566 39.000 -0.063 0.000 1.095 192 F HN 0.512 nan 8.300 nan 0.000 0.574 193 D N -1.909 118.164 120.400 -0.544 0.000 2.582 193 D HA 0.061 4.701 4.640 0.000 0.000 0.246 193 D C 0.247 176.416 176.300 -0.219 0.000 1.334 193 D CA -0.893 52.936 54.000 -0.285 0.000 0.805 193 D CB -1.361 39.421 40.800 -0.030 0.000 1.087 193 D HN 0.230 nan 8.370 nan 0.000 0.499 194 F N -0.472 119.373 119.950 -0.176 0.000 3.057 194 F HA -0.253 4.274 4.527 0.000 0.000 0.287 194 F C 0.655 176.315 175.800 -0.233 0.000 0.834 194 F CA 0.487 58.390 58.000 -0.161 0.000 1.147 194 F CB -1.499 37.447 39.000 -0.090 0.000 1.245 194 F HN 0.309 nan 8.300 nan 0.000 0.509 195 L N -1.541 119.515 121.223 -0.279 0.000 1.918 195 L HA 0.381 4.721 4.340 0.000 0.000 0.150 195 L C 0.571 177.103 176.870 -0.562 0.000 1.315 195 L CA 0.738 55.332 54.840 -0.409 0.000 1.085 195 L CB -0.053 41.716 42.059 -0.484 0.000 2.248 195 L HN 0.090 nan 8.230 nan 0.000 0.481 196 H N 1.147 119.935 119.070 -0.471 0.000 2.582 196 H HA 0.570 5.126 4.556 0.000 0.000 0.345 196 H C -0.416 174.575 175.328 -0.562 0.000 1.104 196 H CA -0.390 55.380 56.048 -0.465 0.000 1.390 196 H CB 0.738 30.265 29.762 -0.391 0.000 1.461 196 H HN 0.131 nan 8.280 nan 0.000 0.551 197 L N 2.068 123.203 121.223 -0.147 0.000 2.418 197 L HA 0.198 4.538 4.340 0.000 0.000 0.265 197 L C 0.992 177.996 176.870 0.223 0.000 1.143 197 L CA -0.552 54.188 54.840 -0.167 0.000 0.809 197 L CB 0.820 42.527 42.059 -0.586 0.000 1.124 197 L HN 0.771 nan 8.230 nan 0.000 0.456 198 T N -1.382 113.290 114.554 0.197 0.000 2.810 198 T HA 0.252 4.602 4.350 0.000 0.000 0.277 198 T C 1.319 175.951 174.700 -0.113 0.000 0.973 198 T CA -0.201 62.051 62.100 0.253 0.000 0.949 198 T CB 1.241 70.271 68.868 0.269 0.000 1.075 198 T HN 0.676 nan 8.240 nan 0.000 0.537 199 G N 0.352 109.012 108.800 -0.234 0.000 2.529 199 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 199 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 199 G C 1.643 176.535 174.900 -0.014 0.000 1.177 199 G CA 0.940 45.890 45.100 -0.251 0.000 0.773 199 G HN 1.082 nan 8.290 nan 0.000 0.573 200 G N 0.918 109.757 108.800 0.064 0.000 2.529 200 G HA2 -0.069 3.891 3.960 0.000 0.000 0.219 200 G HA3 -0.069 3.891 3.960 0.000 0.000 0.219 200 G C 1.839 176.822 174.900 0.138 0.000 1.177 200 G CA 1.597 46.756 45.100 0.099 0.000 0.773 200 G HN 0.730 nan 8.290 nan 0.000 0.573 201 G N -0.088 108.809 108.800 0.163 0.000 2.514 201 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 201 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 201 G C 1.647 176.669 174.900 0.203 0.000 1.198 201 G CA 1.120 46.363 45.100 0.239 0.000 0.780 201 G HN 0.471 nan 8.290 nan 0.000 0.565 202 Y N 1.359 121.725 120.300 0.111 0.000 2.207 202 Y HA -0.081 4.469 4.550 0.000 0.000 0.287 202 Y C 3.193 179.189 175.900 0.160 0.000 1.156 202 Y CA 1.052 59.245 58.100 0.156 0.000 1.182 202 Y CB -0.174 38.332 38.460 0.077 0.000 0.979 202 Y HN 0.285 nan 8.280 nan 0.000 0.521 203 A N 0.212 123.175 122.820 0.239 0.000 1.940 203 A HA -0.238 4.082 4.320 0.000 0.000 0.219 203 A C 2.128 179.786 177.584 0.124 0.000 1.176 203 A CA 1.896 54.022 52.037 0.149 0.000 0.631 203 A CB -0.481 18.573 19.000 0.090 0.000 0.814 203 A HN 0.434 nan 8.150 nan 0.000 0.446 204 K N -0.744 119.732 120.400 0.127 0.000 2.148 204 K HA -0.013 4.307 4.320 0.000 0.000 0.204 204 K C 1.568 178.233 176.600 0.107 0.000 1.050 204 K CA 0.998 57.321 56.287 0.060 0.000 0.942 204 K CB -0.143 32.315 32.500 -0.070 0.000 0.724 204 K HN 0.379 nan 8.250 nan 0.000 0.446 205 I N 0.426 121.118 120.570 0.203 0.000 2.480 205 I HA -0.176 3.994 4.170 0.000 0.000 0.251 205 I C 2.173 178.404 176.117 0.190 0.000 1.124 205 I CA 0.919 62.332 61.300 0.189 0.000 1.444 205 I CB -0.658 37.474 38.000 0.220 0.000 1.098 205 I HN 0.190 nan 8.210 nan 0.000 0.428 206 C N 0.395 119.852 119.300 0.262 0.000 2.505 206 C HA -0.043 4.417 4.460 0.000 0.000 0.279 206 C C 2.774 177.905 174.990 0.235 0.000 1.316 206 C CA 0.094 59.313 59.018 0.334 0.000 1.720 206 C CB -0.488 27.465 27.740 0.354 0.000 2.050 206 C HN 0.415 nan 8.230 nan 0.000 0.493 207 K N 1.272 121.746 120.400 0.123 0.000 2.015 207 K HA -0.206 4.114 4.320 0.000 0.000 0.220 207 K C -0.467 176.206 176.600 0.122 0.000 1.055 207 K CA 2.479 58.810 56.287 0.074 0.000 0.951 207 K CB -1.583 30.936 32.500 0.032 0.000 0.725 207 K HN 0.327 nan 8.250 nan 0.000 0.449 208 P HA -0.163 nan 4.420 nan 0.000 0.216 208 P C 1.792 179.150 177.300 0.096 0.000 1.153 208 P CA 1.002 64.147 63.100 0.074 0.000 0.848 208 P CB -0.173 31.548 31.700 0.036 0.000 0.787 209 L N -0.061 121.240 121.223 0.130 0.000 1.989 209 L HA -0.200 4.140 4.340 0.000 0.000 0.211 209 L C 2.793 179.796 176.870 0.222 0.000 1.071 209 L CA 1.986 56.901 54.840 0.126 0.000 0.749 209 L CB -1.750 40.403 42.059 0.157 0.000 0.890 209 L HN 0.037 nan 8.230 nan 0.000 0.431 210 H N -0.253 119.008 119.070 0.319 0.000 2.319 210 H HA -0.241 4.315 4.556 0.000 0.000 0.299 210 H C 2.111 177.530 175.328 0.151 0.000 1.092 210 H CA 2.167 58.429 56.048 0.358 0.000 1.302 210 H CB -0.036 29.782 29.762 0.093 0.000 1.373 210 H HN 0.637 nan 8.280 nan 0.000 0.497 211 E N 0.061 120.376 120.200 0.191 0.000 2.118 211 E HA -0.169 4.181 4.350 0.000 0.000 0.195 211 E C 2.445 179.041 176.600 -0.006 0.000 0.992 211 E CA 1.079 57.530 56.400 0.085 0.000 0.804 211 E CB -0.053 29.707 29.700 0.100 0.000 0.741 211 E HN 0.382 nan 8.360 nan 0.000 0.458 212 L N 0.980 122.203 121.223 -0.000 0.000 2.023 212 L HA -0.100 4.240 4.340 0.000 0.000 0.205 212 L C 2.241 179.069 176.870 -0.069 0.000 1.073 212 L CA 1.393 56.211 54.840 -0.036 0.000 0.745 212 L CB -0.415 41.618 42.059 -0.043 0.000 0.900 212 L HN 0.195 nan 8.230 nan 0.000 0.435 213 I N -0.904 119.615 120.570 -0.084 0.000 2.087 213 I HA -0.404 3.766 4.170 0.000 0.000 0.240 213 I C 2.538 178.585 176.117 -0.117 0.000 1.054 213 I CA 1.796 63.029 61.300 -0.113 0.000 1.311 213 I CB -0.420 37.513 38.000 -0.111 0.000 1.024 213 I HN 0.337 nan 8.210 nan 0.000 0.402 214 M N -0.242 119.252 119.600 -0.177 0.000 2.116 214 M HA -0.327 4.153 4.480 0.000 0.000 0.255 214 M C 2.274 178.522 176.300 -0.087 0.000 1.075 214 M CA 1.956 57.159 55.300 -0.162 0.000 1.087 214 M CB -1.132 31.329 32.600 -0.232 0.000 1.340 214 M HN 0.381 nan 8.290 nan 0.000 0.402 215 Q N -0.046 119.711 119.800 -0.072 0.000 2.002 215 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 215 Q C 2.047 178.019 176.000 -0.047 0.000 0.988 215 Q CA 1.318 57.093 55.803 -0.048 0.000 0.843 215 Q CB -0.069 28.645 28.738 -0.041 0.000 0.908 215 Q HN 0.277 nan 8.270 nan 0.000 0.420 216 L N 0.463 121.652 121.223 -0.056 0.000 2.081 216 L HA -0.223 4.117 4.340 0.000 0.000 0.212 216 L C 2.121 178.963 176.870 -0.048 0.000 1.080 216 L CA 1.614 56.422 54.840 -0.054 0.000 0.754 216 L CB -0.990 41.027 42.059 -0.070 0.000 0.893 216 L HN 0.350 nan 8.230 nan 0.000 0.433 217 L N -0.622 120.571 121.223 -0.050 0.000 2.027 217 L HA -0.172 4.168 4.340 0.000 0.000 0.206 217 L C 2.716 179.569 176.870 -0.027 0.000 1.074 217 L CA 1.494 56.312 54.840 -0.037 0.000 0.745 217 L CB -0.945 41.093 42.059 -0.034 0.000 0.898 217 L HN 0.370 nan 8.230 nan 0.000 0.433 218 E N 0.557 120.740 120.200 -0.029 0.000 2.401 218 E HA -0.185 4.165 4.350 0.000 0.000 0.199 218 E C 1.942 178.530 176.600 -0.020 0.000 1.023 218 E CA 1.318 57.705 56.400 -0.022 0.000 0.859 218 E CB -1.002 28.685 29.700 -0.022 0.000 0.780 218 E HN 0.687 nan 8.360 nan 0.000 0.523 219 E N -0.176 120.010 120.200 -0.024 0.000 2.028 219 E HA 0.058 4.408 4.350 0.000 0.000 0.191 219 E C 1.326 177.915 176.600 -0.018 0.000 0.988 219 E CA 1.329 57.716 56.400 -0.021 0.000 0.799 219 E CB -0.118 29.567 29.700 -0.025 0.000 0.755 219 E HN 0.449 nan 8.360 nan 0.000 0.447 220 T N 0.186 114.729 114.554 -0.019 0.000 3.071 220 T HA 0.493 4.844 4.350 0.000 0.000 0.311 220 T C -2.484 172.206 174.700 -0.016 0.000 1.042 220 T CA -0.382 61.709 62.100 -0.016 0.000 1.028 220 T CB 2.217 71.075 68.868 -0.015 0.000 1.068 220 T HN 0.223 nan 8.240 nan 0.000 0.451 221 P HA 0.344 nan 4.420 nan 0.000 0.290 221 P C -0.177 177.115 177.300 -0.014 0.000 1.447 221 P CA -0.084 63.008 63.100 -0.013 0.000 1.127 221 P CB 0.763 32.457 31.700 -0.010 0.000 1.555 222 E N 1.346 121.538 120.200 -0.014 0.000 2.136 222 E HA 0.359 4.709 4.350 0.000 0.000 0.246 222 E C -0.074 176.517 176.600 -0.014 0.000 1.017 222 E CA 0.053 56.445 56.400 -0.013 0.000 0.883 222 E CB 0.518 30.211 29.700 -0.011 0.000 1.199 222 E HN 0.338 nan 8.360 nan 0.000 0.447 223 E N 0.000 120.190 120.200 -0.017 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 223 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440