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 3laq_1_A DATA FIRST_RESID 9 DATA SEQUENCE ESNcGcQNGG VcVSYKYFSR IRRcScPRKF QGEHcEIDAS KTcYHGNGDS DATA SEQUENCE YRGKANTDTK GRPcLAWNAP AVLQKPYNAH RPDAISLGLG KHNYcRNPDN DATA SEQUENCE QKRPWcYVQI GLRQFVQEcM VHDc 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.587 176.600 -0.021 0.000 1.382 9 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 9 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 10 S N -0.240 115.448 115.700 -0.020 0.000 3.730 10 S HA 0.026 4.496 4.470 -0.000 0.000 0.218 10 S C 0.073 174.666 174.600 -0.012 0.000 1.053 10 S CA 0.118 58.309 58.200 -0.016 0.000 0.878 10 S CB -0.125 63.063 63.200 -0.021 0.000 1.064 10 S HN 0.660 nan 8.310 nan 0.000 0.583 11 N N 1.471 120.162 118.700 -0.016 0.000 2.990 11 N HA -0.209 4.531 4.740 -0.000 0.000 0.290 11 N C -0.185 175.322 175.510 -0.006 0.000 1.036 11 N CA 0.516 53.557 53.050 -0.014 0.000 0.874 11 N CB -1.140 37.337 38.487 -0.016 0.000 0.921 11 N HN 0.365 nan 8.380 nan 0.000 0.613 12 c N -1.605 116.998 118.600 0.005 0.000 4.095 12 c HA 0.402 4.971 4.570 -0.000 0.000 0.327 12 c C 1.577 175.695 174.090 0.047 0.000 1.811 12 c CA 0.152 56.496 56.329 0.025 0.000 1.785 12 c CB 0.185 42.714 42.510 0.032 0.000 3.120 12 c HN 0.917 nan 8.230 nan 0.000 0.621 13 G N -0.026 108.787 108.800 0.021 0.000 2.159 13 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.170 13 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.170 13 G C -0.050 174.881 174.900 0.051 0.000 1.007 13 G CA 0.094 45.189 45.100 -0.008 0.000 0.672 13 G HN 0.415 nan 8.290 nan 0.000 0.507 14 c N 3.110 121.738 118.600 0.046 0.000 2.305 14 c HA 0.444 5.013 4.570 -0.000 0.000 0.378 14 c C 1.139 175.221 174.090 -0.014 0.000 1.047 14 c CA -0.748 55.608 56.329 0.044 0.000 1.385 14 c CB -0.830 41.694 42.510 0.025 0.000 1.825 14 c HN 0.502 nan 8.230 nan 0.000 0.508 15 Q N 2.550 122.337 119.800 -0.022 0.000 2.474 15 Q HA 0.096 4.436 4.340 -0.000 0.000 0.256 15 Q C 0.969 176.856 176.000 -0.188 0.000 1.048 15 Q CA 0.886 56.625 55.803 -0.107 0.000 0.922 15 Q CB 0.519 29.190 28.738 -0.112 0.000 1.288 15 Q HN 0.833 nan 8.270 nan 0.000 0.484 16 N N -0.208 118.313 118.700 -0.298 0.000 1.192 16 N HA -0.259 4.481 4.740 -0.000 0.000 0.127 16 N C 0.741 176.137 175.510 -0.189 0.000 0.811 16 N CA 1.339 54.151 53.050 -0.398 0.000 0.897 16 N CB -1.358 36.565 38.487 -0.940 0.000 1.110 16 N HN 0.771 nan 8.380 nan 0.000 0.573 17 G N 0.724 109.449 108.800 -0.125 0.000 3.262 17 G HA2 0.389 4.349 3.960 -0.000 0.000 0.228 17 G HA3 0.389 4.349 3.960 -0.000 0.000 0.228 17 G C 0.699 175.591 174.900 -0.012 0.000 1.197 17 G CA 0.614 45.696 45.100 -0.031 0.000 0.819 17 G HN 0.738 nan 8.290 nan 0.000 0.531 18 G N -0.210 108.573 108.800 -0.028 0.000 2.321 18 G HA2 0.323 4.282 3.960 -0.000 0.000 0.237 18 G HA3 0.323 4.282 3.960 -0.000 0.000 0.237 18 G C -0.506 174.391 174.900 -0.004 0.000 1.282 18 G CA -0.026 45.072 45.100 -0.003 0.000 0.886 18 G HN 0.186 nan 8.290 nan 0.000 0.528 19 V N 2.873 122.788 119.914 0.001 0.000 2.417 19 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 19 V C 0.239 176.323 176.094 -0.016 0.000 1.024 19 V CA -0.940 61.355 62.300 -0.010 0.000 0.861 19 V CB 1.601 33.417 31.823 -0.011 0.000 0.985 19 V HN 0.941 nan 8.190 nan 0.000 0.436 20 c N 7.294 125.880 118.600 -0.024 0.000 2.349 20 c HA 0.640 5.210 4.570 -0.000 0.000 0.348 20 c C 0.168 174.216 174.090 -0.070 0.000 1.223 20 c CA -0.389 55.920 56.329 -0.033 0.000 1.746 20 c CB -0.419 42.077 42.510 -0.023 0.000 2.360 20 c HN 0.820 nan 8.230 nan 0.000 0.533 21 V N 6.766 126.618 119.914 -0.104 0.000 2.448 21 V HA 0.855 4.974 4.120 -0.000 0.000 0.295 21 V C -0.005 175.898 176.094 -0.317 0.000 1.025 21 V CA 0.076 62.247 62.300 -0.214 0.000 0.859 21 V CB 1.571 33.253 31.823 -0.235 0.000 0.988 21 V HN 1.000 nan 8.190 nan 0.000 0.431 22 S N 5.035 120.518 115.700 -0.361 0.000 2.713 22 S HA 0.814 5.284 4.470 -0.000 0.000 0.296 22 S C -1.054 173.203 174.600 -0.572 0.000 1.114 22 S CA -0.595 57.420 58.200 -0.308 0.000 0.997 22 S CB 1.597 64.729 63.200 -0.115 0.000 1.249 22 S HN 0.983 nan 8.310 nan 0.000 0.534 23 Y N 0.863 121.174 120.300 0.018 0.000 2.347 23 Y HA 0.325 4.876 4.550 0.002 0.000 0.339 23 Y C 1.025 176.975 175.900 0.083 0.000 1.152 23 Y CA -1.039 57.088 58.100 0.045 0.000 1.321 23 Y CB 1.148 39.634 38.460 0.043 0.000 1.137 23 Y HN 0.862 nan 8.280 nan 0.000 0.486 24 K N -0.129 120.332 120.400 0.100 0.000 2.020 24 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 24 K C 0.560 177.163 176.600 0.004 0.000 1.050 24 K CA 2.201 58.455 56.287 -0.055 0.000 0.929 24 K CB -0.488 31.852 32.500 -0.267 0.000 0.714 24 K HN 0.523 nan 8.250 nan 0.000 0.443 25 Y N 0.277 120.720 120.300 0.238 0.000 2.497 25 Y HA -0.007 4.544 4.550 0.002 0.000 0.292 25 Y C 0.812 176.680 175.900 -0.052 0.000 1.137 25 Y CA 0.420 58.578 58.100 0.096 0.000 1.285 25 Y CB -0.240 38.277 38.460 0.096 0.000 0.991 25 Y HN -0.021 nan 8.280 nan 0.000 0.556 26 F N 0.117 120.175 119.950 0.181 0.000 2.732 26 F HA 0.273 4.799 4.527 -0.003 0.000 0.312 26 F C 0.700 176.557 175.800 0.095 0.000 1.240 26 F CA -1.309 56.759 58.000 0.113 0.000 1.211 26 F CB -0.665 38.372 39.000 0.063 0.000 1.331 26 F HN -0.055 nan 8.300 nan 0.000 0.537 27 S N 0.487 116.286 115.700 0.165 0.000 3.559 27 S HA -0.338 4.132 4.470 -0.000 0.000 0.369 27 S C 0.768 175.437 174.600 0.116 0.000 0.987 27 S CA 0.434 58.699 58.200 0.109 0.000 1.187 27 S CB -1.719 61.528 63.200 0.077 0.000 0.914 27 S HN 0.680 nan 8.310 nan 0.000 0.480 28 R N -2.858 117.716 120.500 0.122 0.000 3.891 28 R HA -0.229 4.111 4.340 -0.000 0.000 0.297 28 R C 0.554 176.920 176.300 0.110 0.000 1.226 28 R CA 1.217 57.373 56.100 0.093 0.000 0.848 28 R CB -2.665 27.662 30.300 0.044 0.000 1.224 28 R HN 0.869 nan 8.270 nan 0.000 0.530 29 I N 1.516 122.184 120.570 0.162 0.000 2.948 29 I HA -0.145 4.025 4.170 -0.000 0.000 0.303 29 I C 0.721 176.949 176.117 0.186 0.000 1.224 29 I CA 0.827 62.226 61.300 0.165 0.000 1.442 29 I CB 0.324 38.434 38.000 0.184 0.000 1.328 29 I HN 0.105 nan 8.210 nan 0.000 0.578 30 R N 6.437 127.015 120.500 0.131 0.000 2.803 30 R HA 0.642 4.981 4.340 -0.000 0.000 0.276 30 R C -0.985 175.377 176.300 0.104 0.000 0.978 30 R CA -0.802 55.352 56.100 0.091 0.000 0.939 30 R CB 1.569 31.895 30.300 0.044 0.000 1.179 30 R HN 0.620 nan 8.270 nan 0.000 0.472 31 R N 0.470 121.021 120.500 0.085 0.000 2.774 31 R HA 0.568 4.908 4.340 -0.000 0.000 0.272 31 R C -1.351 174.964 176.300 0.025 0.000 1.000 31 R CA -0.681 55.457 56.100 0.063 0.000 0.906 31 R CB 1.722 32.092 30.300 0.117 0.000 1.227 31 R HN 0.638 nan 8.270 nan 0.000 0.468 32 c N 1.973 120.578 118.600 0.009 0.000 2.350 32 c HA 0.520 5.090 4.570 -0.000 0.000 0.348 32 c C 0.466 174.567 174.090 0.019 0.000 1.260 32 c CA -0.155 56.181 56.329 0.012 0.000 1.966 32 c CB 0.909 43.428 42.510 0.015 0.000 2.380 32 c HN 0.744 nan 8.230 nan 0.000 0.535 33 S N 5.038 120.748 115.700 0.017 0.000 2.466 33 S HA 0.424 4.894 4.470 -0.000 0.000 0.313 33 S C -0.260 174.361 174.600 0.034 0.000 1.078 33 S CA -0.596 57.618 58.200 0.023 0.000 1.115 33 S CB -0.408 62.800 63.200 0.013 0.000 1.006 33 S HN 0.807 nan 8.310 nan 0.000 0.487 34 c N 4.906 123.535 118.600 0.048 0.000 2.534 34 c HA 0.588 5.158 4.570 -0.000 0.000 0.385 34 c C -1.410 172.726 174.090 0.078 0.000 1.264 34 c CA -0.795 55.579 56.329 0.075 0.000 2.342 34 c CB -0.050 42.518 42.510 0.096 0.000 2.564 34 c HN 0.691 nan 8.230 nan 0.000 0.603 35 P HA 0.324 nan 4.420 nan 0.000 0.277 35 P C 0.641 177.989 177.300 0.080 0.000 1.271 35 P CA -0.644 62.517 63.100 0.102 0.000 0.795 35 P CB 0.429 32.220 31.700 0.152 0.000 1.101 36 R N 0.724 121.241 120.500 0.029 0.000 2.096 36 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 36 R C 1.761 178.006 176.300 -0.091 0.000 1.127 36 R CA 1.424 57.512 56.100 -0.021 0.000 0.968 36 R CB -0.567 29.716 30.300 -0.029 0.000 0.861 36 R HN 0.243 nan 8.270 nan 0.000 0.440 37 K N 0.092 120.387 120.400 -0.176 0.000 2.097 37 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 37 K C -0.441 175.748 176.600 -0.686 0.000 1.050 37 K CA 0.854 56.831 56.287 -0.517 0.000 0.938 37 K CB 0.099 32.113 32.500 -0.809 0.000 0.718 37 K HN 0.120 nan 8.250 nan 0.000 0.442 38 F N 1.506 121.444 119.950 -0.020 0.000 2.347 38 F HA 0.293 4.820 4.527 -0.001 0.000 0.366 38 F C 0.235 176.032 175.800 -0.005 0.000 1.107 38 F CA -0.852 57.137 58.000 -0.019 0.000 1.058 38 F CB 1.379 40.372 39.000 -0.012 0.000 1.236 38 F HN -0.126 nan 8.300 nan 0.000 0.456 39 Q N 1.342 121.207 119.800 0.109 0.000 2.189 39 Q HA 0.726 5.066 4.340 -0.000 0.000 0.193 39 Q C 0.442 176.513 176.000 0.119 0.000 1.034 39 Q CA -0.516 55.340 55.803 0.089 0.000 1.062 39 Q CB 1.231 30.000 28.738 0.052 0.000 1.118 39 Q HN 0.898 nan 8.270 nan 0.000 0.569 40 G N 0.488 109.350 108.800 0.105 0.000 2.758 40 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.686 40 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.686 40 G C 0.029 174.954 174.900 0.042 0.000 1.389 40 G CA 0.018 45.184 45.100 0.110 0.000 0.845 40 G HN 0.786 nan 8.290 nan 0.000 0.572 41 E N -0.444 119.731 120.200 -0.041 0.000 2.515 41 E HA -0.048 4.302 4.350 -0.000 0.000 0.201 41 E C 1.244 177.521 176.600 -0.538 0.000 1.071 41 E CA 1.429 57.666 56.400 -0.272 0.000 0.880 41 E CB -0.058 29.429 29.700 -0.355 0.000 0.828 41 E HN 0.718 nan 8.360 nan 0.000 0.540 42 H N -2.645 116.462 119.070 0.061 0.000 3.540 42 H HA 0.237 4.793 4.556 0.000 0.000 0.259 42 H C -0.248 175.091 175.328 0.018 0.000 1.197 42 H CA 0.169 56.236 56.048 0.031 0.000 1.136 42 H CB 0.638 30.413 29.762 0.021 0.000 1.605 42 H HN 0.112 nan 8.280 nan 0.000 0.657 43 c N 2.739 121.415 118.600 0.127 0.000 4.484 43 c HA -0.118 4.451 4.570 -0.000 0.000 0.308 43 c C 1.626 175.776 174.090 0.100 0.000 1.291 43 c CA 0.996 57.403 56.329 0.130 0.000 2.078 43 c CB -1.889 40.665 42.510 0.074 0.000 1.257 43 c HN 0.797 nan 8.230 nan 0.000 0.736 44 E N -0.404 119.887 120.200 0.151 0.000 2.481 44 E HA 0.269 4.619 4.350 -0.000 0.000 0.198 44 E C 0.306 176.981 176.600 0.125 0.000 1.027 44 E CA 0.154 56.627 56.400 0.120 0.000 0.900 44 E CB 0.578 30.389 29.700 0.185 0.000 0.993 44 E HN 0.808 nan 8.360 nan 0.000 0.482 45 I N 2.624 123.305 120.570 0.185 0.000 2.382 45 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 45 I C -0.721 175.478 176.117 0.135 0.000 1.007 45 I CA -0.868 60.490 61.300 0.096 0.000 1.142 45 I CB 1.493 39.515 38.000 0.037 0.000 1.289 45 I HN -0.114 nan 8.210 nan 0.000 0.453 46 D N 5.870 126.296 120.400 0.043 0.000 2.393 46 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 46 D C 0.779 176.930 176.300 -0.249 0.000 1.192 46 D CA -0.163 53.736 54.000 -0.167 0.000 0.882 46 D CB 1.682 42.462 40.800 -0.032 0.000 1.038 46 D HN 0.661 nan 8.370 nan 0.000 0.499 47 A N 2.871 125.516 122.820 -0.293 0.000 2.238 47 A HA -0.028 4.292 4.320 -0.000 0.000 0.208 47 A C 1.984 179.455 177.584 -0.188 0.000 1.177 47 A CA 0.845 52.745 52.037 -0.227 0.000 0.804 47 A CB -0.169 18.719 19.000 -0.186 0.000 0.823 47 A HN 0.543 nan 8.150 nan 0.000 0.482 48 S N -0.197 115.378 115.700 -0.209 0.000 2.395 48 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 48 S C 0.947 175.504 174.600 -0.072 0.000 1.027 48 S CA 0.149 58.266 58.200 -0.139 0.000 0.965 48 S CB -0.354 62.751 63.200 -0.158 0.000 0.812 48 S HN 0.406 nan 8.310 nan 0.000 0.482 49 K N 1.412 121.774 120.400 -0.064 0.000 2.504 49 K HA -0.000 4.320 4.320 -0.000 0.000 0.278 49 K C 0.667 177.317 176.600 0.083 0.000 1.025 49 K CA 0.877 57.182 56.287 0.030 0.000 1.093 49 K CB 0.455 32.982 32.500 0.045 0.000 0.873 49 K HN 0.418 nan 8.250 nan 0.000 0.483 50 T N 1.049 115.675 114.554 0.121 0.000 3.010 50 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 50 T C 0.574 175.359 174.700 0.142 0.000 0.963 50 T CA 0.069 62.234 62.100 0.109 0.000 0.952 50 T CB 0.166 69.069 68.868 0.059 0.000 1.182 50 T HN 0.784 nan 8.240 nan 0.000 0.495 51 c N 1.430 120.121 118.600 0.151 0.000 2.531 51 c HA 0.973 5.543 4.570 -0.000 0.000 0.369 51 c C -0.323 173.895 174.090 0.212 0.000 1.258 51 c CA -1.618 54.781 56.329 0.116 0.000 1.876 51 c CB 0.299 42.807 42.510 -0.003 0.000 2.256 51 c HN 0.582 nan 8.230 nan 0.000 0.510 52 Y N -1.488 118.808 120.300 -0.007 0.000 2.549 52 Y HA 0.754 5.303 4.550 -0.000 0.000 0.339 52 Y C -0.614 175.313 175.900 0.046 0.000 1.053 52 Y CA -0.909 57.232 58.100 0.068 0.000 1.105 52 Y CB 0.608 38.965 38.460 -0.172 0.000 1.258 52 Y HN 0.784 nan 8.280 nan 0.000 0.478 53 H N 1.920 121.054 119.070 0.107 0.000 2.541 53 H HA 0.509 5.065 4.556 -0.000 0.000 0.316 53 H C 0.693 176.060 175.328 0.066 0.000 1.043 53 H CA 0.450 56.497 56.048 -0.002 0.000 1.232 53 H CB 1.124 30.913 29.762 0.045 0.000 1.406 53 H HN 1.098 nan 8.280 nan 0.000 0.469 54 G N 4.070 112.860 108.800 -0.017 0.000 2.779 54 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.284 54 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.284 54 G C 1.180 176.189 174.900 0.181 0.000 1.326 54 G CA 0.875 46.008 45.100 0.055 0.000 0.983 54 G HN 0.720 nan 8.290 nan 0.000 0.555 55 N N 0.952 119.797 118.700 0.242 0.000 2.414 55 N HA 0.429 5.169 4.740 -0.000 0.000 0.177 55 N C 1.733 177.367 175.510 0.207 0.000 1.062 55 N CA 1.912 55.115 53.050 0.255 0.000 0.890 55 N CB 0.697 39.261 38.487 0.127 0.000 1.070 55 N HN 2.180 nan 8.380 nan 0.000 0.454 56 G N -0.141 108.799 108.800 0.232 0.000 2.380 56 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.197 56 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.197 56 G C 0.629 175.586 174.900 0.096 0.000 1.001 56 G CA 0.256 45.411 45.100 0.091 0.000 0.668 56 G HN 0.274 nan 8.290 nan 0.000 0.483 57 D N 0.841 121.285 120.400 0.074 0.000 2.276 57 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 57 D C 2.269 178.600 176.300 0.051 0.000 1.004 57 D CA 1.936 55.962 54.000 0.044 0.000 0.898 57 D CB 0.034 40.861 40.800 0.044 0.000 0.906 57 D HN 0.427 nan 8.370 nan 0.000 0.457 58 S N -1.820 113.937 115.700 0.096 0.000 2.486 58 S HA -0.078 4.392 4.470 -0.000 0.000 0.220 58 S C 0.356 175.021 174.600 0.108 0.000 1.011 58 S CA -0.506 57.745 58.200 0.085 0.000 0.921 58 S CB -0.242 63.012 63.200 0.091 0.000 0.785 58 S HN 0.315 nan 8.310 nan 0.000 0.517 59 Y N 3.228 123.545 120.300 0.029 0.000 2.729 59 Y HA 0.184 4.734 4.550 -0.000 0.000 0.331 59 Y C 0.698 176.592 175.900 -0.011 0.000 1.208 59 Y CA 0.226 58.344 58.100 0.030 0.000 1.521 59 Y CB 0.360 38.829 38.460 0.016 0.000 1.233 59 Y HN -0.000 nan 8.280 nan 0.000 0.539 60 R N 4.904 125.076 120.500 -0.547 0.000 2.662 60 R HA 0.260 4.600 4.340 -0.000 0.000 0.396 60 R C 0.661 176.514 176.300 -0.744 0.000 1.096 60 R CA 0.298 56.101 56.100 -0.495 0.000 1.081 60 R CB 0.271 30.457 30.300 -0.189 0.000 1.382 60 R HN 0.894 nan 8.270 nan 0.000 0.580 61 G N 0.607 108.463 108.800 -1.572 0.000 2.546 61 G HA2 0.144 4.104 3.960 -0.000 0.000 0.239 61 G HA3 0.144 4.104 3.960 -0.000 0.000 0.239 61 G C 0.231 174.699 174.900 -0.720 0.000 1.476 61 G CA -0.271 44.255 45.100 -0.956 0.000 1.064 61 G HN 0.060 nan 8.290 nan 0.000 0.561 62 K N -0.029 120.108 120.400 -0.438 0.000 2.706 62 K HA 0.404 4.723 4.320 -0.000 0.000 0.203 62 K C 0.221 176.699 176.600 -0.205 0.000 1.102 62 K CA -0.328 55.484 56.287 -0.792 0.000 1.058 62 K CB 1.349 33.319 32.500 -0.884 0.000 0.779 62 K HN 0.459 nan 8.250 nan 0.000 0.483 63 A N 2.436 125.335 122.820 0.132 0.000 2.511 63 A HA 0.048 4.368 4.320 -0.000 0.000 0.242 63 A C 0.832 178.552 177.584 0.228 0.000 1.069 63 A CA 0.023 52.157 52.037 0.162 0.000 0.763 63 A CB -0.049 19.037 19.000 0.144 0.000 1.001 63 A HN 0.619 nan 8.150 nan 0.000 0.498 64 N N 0.802 119.617 118.700 0.192 0.000 2.118 64 N HA 0.002 4.742 4.740 -0.000 0.000 0.226 64 N C 0.222 175.794 175.510 0.103 0.000 1.305 64 N CA 0.541 53.711 53.050 0.199 0.000 0.890 64 N CB 0.428 39.066 38.487 0.251 0.000 1.118 64 N HN 0.659 nan 8.380 nan 0.000 0.511 65 T N -0.384 114.220 114.554 0.083 0.000 2.889 65 T HA 0.429 4.779 4.350 -0.000 0.000 0.278 65 T C -0.625 174.106 174.700 0.051 0.000 0.995 65 T CA -0.523 61.610 62.100 0.056 0.000 0.966 65 T CB 1.820 70.715 68.868 0.045 0.000 1.237 65 T HN 0.174 nan 8.240 nan 0.000 0.591 66 D N -1.610 118.816 120.400 0.043 0.000 2.477 66 D HA 0.257 4.897 4.640 -0.000 0.000 0.234 66 D C 0.904 177.226 176.300 0.037 0.000 1.048 66 D CA -0.594 53.434 54.000 0.045 0.000 0.959 66 D CB 0.904 41.735 40.800 0.050 0.000 1.408 66 D HN 0.624 nan 8.370 nan 0.000 0.496 67 T N -2.093 112.484 114.554 0.039 0.000 3.320 67 T HA 0.025 4.375 4.350 -0.000 0.000 0.258 67 T C 0.936 175.650 174.700 0.022 0.000 1.176 67 T CA 0.647 62.767 62.100 0.034 0.000 1.037 67 T CB -0.273 68.618 68.868 0.039 0.000 0.958 67 T HN 0.447 nan 8.240 nan 0.000 0.545 68 K N -0.604 119.807 120.400 0.017 0.000 2.450 68 K HA 0.435 4.755 4.320 -0.000 0.000 0.206 68 K C 1.611 178.214 176.600 0.006 0.000 1.148 68 K CA 0.339 56.630 56.287 0.007 0.000 1.014 68 K CB 1.030 33.527 32.500 -0.004 0.000 0.966 68 K HN 0.366 nan 8.250 nan 0.000 0.566 69 G N 1.512 110.320 108.800 0.013 0.000 3.330 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 69 G C -0.555 174.354 174.900 0.015 0.000 1.284 69 G CA -0.749 44.359 45.100 0.012 0.000 0.921 69 G HN 0.114 nan 8.290 nan 0.000 0.466 70 R N 1.898 122.405 120.500 0.012 0.000 2.503 70 R HA 0.228 4.568 4.340 -0.000 0.000 0.271 70 R C -2.474 173.838 176.300 0.020 0.000 0.960 70 R CA 0.332 56.440 56.100 0.013 0.000 1.104 70 R CB -0.238 30.068 30.300 0.011 0.000 0.879 70 R HN 0.297 nan 8.270 nan 0.000 0.420 71 P HA 0.181 nan 4.420 nan 0.000 0.284 71 P C -0.382 176.919 177.300 0.001 0.000 1.258 71 P CA -0.744 62.364 63.100 0.014 0.000 0.824 71 P CB 0.784 32.489 31.700 0.009 0.000 1.038 72 c N 1.627 120.219 118.600 -0.013 0.000 2.656 72 c HA 0.266 4.836 4.570 -0.000 0.000 0.391 72 c C 0.884 174.903 174.090 -0.118 0.000 1.300 72 c CA -0.206 56.081 56.329 -0.070 0.000 2.302 72 c CB -0.884 41.557 42.510 -0.114 0.000 2.655 72 c HN 0.420 nan 8.230 nan 0.000 0.656 73 L N 2.344 123.468 121.223 -0.165 0.000 2.357 73 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 73 L C 0.730 177.397 176.870 -0.339 0.000 1.080 73 L CA -0.301 54.437 54.840 -0.171 0.000 0.803 73 L CB 0.546 42.556 42.059 -0.081 0.000 1.174 73 L HN 0.807 nan 8.230 nan 0.000 0.443 74 A N 1.563 124.233 122.820 -0.250 0.000 2.477 74 A HA 0.040 4.360 4.320 -0.000 0.000 0.246 74 A C 0.361 177.787 177.584 -0.264 0.000 1.078 74 A CA -0.101 51.768 52.037 -0.280 0.000 0.770 74 A CB -0.114 18.801 19.000 -0.141 0.000 1.011 74 A HN 0.857 nan 8.150 nan 0.000 0.494 75 W N 1.713 122.962 121.300 -0.085 0.000 2.424 75 W HA -0.172 4.487 4.660 -0.001 0.000 0.264 75 W C 1.861 178.325 176.519 -0.091 0.000 1.229 75 W CA 1.097 58.403 57.345 -0.066 0.000 1.208 75 W CB -0.452 28.918 29.460 -0.151 0.000 1.127 75 W HN 0.868 nan 8.180 nan 0.000 0.588 76 N N 0.691 119.417 118.700 0.042 0.000 2.039 76 N HA -0.046 4.694 4.740 -0.000 0.000 0.193 76 N C 1.136 176.603 175.510 -0.072 0.000 1.044 76 N CA 0.610 53.641 53.050 -0.031 0.000 0.847 76 N CB -0.474 37.995 38.487 -0.030 0.000 1.030 76 N HN -0.012 nan 8.380 nan 0.000 0.422 77 A N 1.688 124.472 122.820 -0.060 0.000 2.611 77 A HA -0.115 4.205 4.320 -0.000 0.000 0.239 77 A C -1.467 176.076 177.584 -0.068 0.000 0.995 77 A CA -0.475 51.526 52.037 -0.061 0.000 0.813 77 A CB -0.128 18.835 19.000 -0.061 0.000 0.880 77 A HN 0.234 nan 8.150 nan 0.000 0.481 78 P HA -0.186 nan 4.420 nan 0.000 0.215 78 P C 1.725 178.993 177.300 -0.053 0.000 1.153 78 P CA 2.184 65.253 63.100 -0.052 0.000 0.853 78 P CB 0.001 31.682 31.700 -0.032 0.000 0.788 79 A N -0.218 122.572 122.820 -0.049 0.000 1.852 79 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 79 A C 2.350 179.886 177.584 -0.081 0.000 1.215 79 A CA 2.693 54.697 52.037 -0.055 0.000 0.641 79 A CB -1.850 17.123 19.000 -0.044 0.000 0.838 79 A HN 0.061 nan 8.150 nan 0.000 0.450 80 V N -0.040 119.827 119.914 -0.077 0.000 2.568 80 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 80 V C 2.407 178.464 176.094 -0.062 0.000 1.072 80 V CA 1.755 64.005 62.300 -0.084 0.000 1.084 80 V CB -0.815 31.016 31.823 0.014 0.000 0.676 80 V HN 0.528 nan 8.190 nan 0.000 0.469 81 L N 0.189 121.372 121.223 -0.067 0.000 2.450 81 L HA -0.159 4.181 4.340 -0.000 0.000 0.224 81 L C 2.587 179.425 176.870 -0.053 0.000 1.149 81 L CA 0.844 55.641 54.840 -0.072 0.000 0.816 81 L CB -0.265 41.716 42.059 -0.130 0.000 0.932 81 L HN 0.446 nan 8.230 nan 0.000 0.449 82 Q N -0.273 119.483 119.800 -0.073 0.000 2.163 82 Q HA 0.027 4.367 4.340 -0.000 0.000 0.198 82 Q C 0.607 176.548 176.000 -0.099 0.000 0.954 82 Q CA 0.585 56.343 55.803 -0.076 0.000 0.851 82 Q CB -0.143 28.546 28.738 -0.082 0.000 0.928 82 Q HN 0.309 nan 8.270 nan 0.000 0.459 83 K N 1.883 122.188 120.400 -0.159 0.000 2.380 83 K HA 0.049 4.369 4.320 -0.000 0.000 0.267 83 K C -1.655 174.914 176.600 -0.051 0.000 0.990 83 K CA -1.224 54.934 56.287 -0.216 0.000 0.946 83 K CB 0.091 32.204 32.500 -0.645 0.000 0.937 83 K HN -0.133 nan 8.250 nan 0.000 0.491 84 P HA -0.084 nan 4.420 nan 0.000 0.217 84 P C -0.318 176.898 177.300 -0.139 0.000 1.151 84 P CA 1.238 64.253 63.100 -0.142 0.000 0.828 84 P CB 0.121 31.646 31.700 -0.292 0.000 0.788 85 Y N 1.265 121.781 120.300 0.359 0.000 2.434 85 Y HA 0.313 4.863 4.550 -0.000 0.000 0.341 85 Y C 1.042 177.233 175.900 0.487 0.000 0.965 85 Y CA -0.638 57.702 58.100 0.400 0.000 1.205 85 Y CB -0.133 38.661 38.460 0.556 0.000 1.121 85 Y HN 0.050 nan 8.280 nan 0.000 0.507 86 N N -0.349 118.580 118.700 0.380 0.000 2.927 86 N HA 0.524 5.264 4.740 -0.000 0.000 0.248 86 N C -0.089 175.534 175.510 0.189 0.000 1.443 86 N CA -0.750 52.512 53.050 0.353 0.000 0.870 86 N CB 1.333 39.966 38.487 0.243 0.000 1.444 86 N HN 0.378 nan 8.380 nan 0.000 0.519 87 A N -0.134 122.790 122.820 0.174 0.000 2.172 87 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 87 A C 1.292 179.007 177.584 0.218 0.000 1.154 87 A CA 0.952 53.067 52.037 0.129 0.000 0.701 87 A CB -1.128 17.946 19.000 0.123 0.000 0.789 87 A HN 0.748 nan 8.150 nan 0.000 0.465 88 H N -1.092 118.015 119.070 0.062 0.000 2.544 88 H HA 0.090 4.645 4.556 -0.001 0.000 0.269 88 H C 0.259 175.604 175.328 0.028 0.000 0.970 88 H CA -0.647 55.426 56.048 0.040 0.000 1.219 88 H CB 0.181 29.965 29.762 0.036 0.000 1.421 88 H HN 0.201 nan 8.280 nan 0.000 0.555 89 R N 1.442 122.031 120.500 0.149 0.000 2.474 89 R HA -0.110 4.229 4.340 -0.000 0.000 0.275 89 R C -1.863 174.469 176.300 0.053 0.000 0.945 89 R CA -0.402 55.746 56.100 0.081 0.000 1.115 89 R CB -0.246 30.098 30.300 0.072 0.000 0.874 89 R HN 0.318 nan 8.270 nan 0.000 0.421 90 P HA -0.108 nan 4.420 nan 0.000 0.222 90 P C 0.159 177.463 177.300 0.006 0.000 1.147 90 P CA 1.298 64.406 63.100 0.012 0.000 0.790 90 P CB 0.185 31.889 31.700 0.006 0.000 0.780 91 D N -1.705 118.703 120.400 0.014 0.000 2.360 91 D HA 0.139 4.779 4.640 -0.000 0.000 0.210 91 D C 1.732 178.029 176.300 -0.005 0.000 1.047 91 D CA 0.132 54.136 54.000 0.007 0.000 0.854 91 D CB -0.832 39.983 40.800 0.024 0.000 0.936 91 D HN -0.033 nan 8.370 nan 0.000 0.514 92 A N 1.636 124.456 122.820 0.001 0.000 1.958 92 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 92 A C 2.194 179.749 177.584 -0.049 0.000 1.178 92 A CA 1.900 53.923 52.037 -0.023 0.000 0.642 92 A CB -1.107 17.895 19.000 0.003 0.000 0.816 92 A HN 0.508 nan 8.150 nan 0.000 0.453 93 I N -0.552 119.988 120.570 -0.050 0.000 2.053 93 I HA -0.324 3.846 4.170 -0.000 0.000 0.236 93 I C 2.515 178.584 176.117 -0.079 0.000 1.038 93 I CA 2.516 63.762 61.300 -0.090 0.000 1.304 93 I CB -1.249 36.660 38.000 -0.151 0.000 1.023 93 I HN 0.348 nan 8.210 nan 0.000 0.395 94 S N 1.961 117.620 115.700 -0.068 0.000 2.419 94 S HA -0.034 4.435 4.470 -0.000 0.000 0.233 94 S C 1.882 176.451 174.600 -0.052 0.000 1.016 94 S CA 1.317 59.483 58.200 -0.056 0.000 0.974 94 S CB -1.120 62.055 63.200 -0.042 0.000 0.786 94 S HN 0.597 nan 8.310 nan 0.000 0.492 95 L N 0.590 121.777 121.223 -0.060 0.000 2.599 95 L HA 0.363 4.702 4.340 -0.000 0.000 0.230 95 L C 2.097 178.887 176.870 -0.133 0.000 1.141 95 L CA 0.332 55.119 54.840 -0.088 0.000 0.877 95 L CB -1.124 40.881 42.059 -0.089 0.000 1.009 95 L HN 0.588 nan 8.230 nan 0.000 0.447 96 G N 0.675 109.420 108.800 -0.091 0.000 2.284 96 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 96 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 96 G C 0.293 175.174 174.900 -0.031 0.000 1.012 96 G CA -0.104 44.970 45.100 -0.044 0.000 0.618 96 G HN 0.249 nan 8.290 nan 0.000 0.521 97 L N 1.382 122.425 121.223 -0.300 0.000 2.462 97 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 97 L C 1.151 177.832 176.870 -0.314 0.000 1.166 97 L CA 0.868 55.328 54.840 -0.633 0.000 0.880 97 L CB 0.720 42.317 42.059 -0.769 0.000 1.142 97 L HN 0.548 nan 8.230 nan 0.000 0.473 98 G N 1.759 110.282 108.800 -0.462 0.000 2.634 98 G HA2 0.237 4.197 3.960 -0.000 0.000 0.309 98 G HA3 0.237 4.197 3.960 -0.000 0.000 0.309 98 G C -0.288 174.466 174.900 -0.242 0.000 1.299 98 G CA -0.775 44.218 45.100 -0.178 0.000 0.798 98 G HN 0.439 nan 8.290 nan 0.000 0.490 99 K N 0.530 120.910 120.400 -0.034 0.000 2.640 99 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 99 K C 0.952 177.533 176.600 -0.031 0.000 1.036 99 K CA 0.681 56.967 56.287 -0.002 0.000 0.962 99 K CB -0.446 32.079 32.500 0.042 0.000 0.791 99 K HN 0.631 nan 8.250 nan 0.000 0.491 100 H N -2.128 116.959 119.070 0.029 0.000 3.047 100 H HA 0.229 4.784 4.556 -0.000 0.000 0.253 100 H C 0.101 175.300 175.328 -0.216 0.000 1.587 100 H CA -0.594 55.318 56.048 -0.227 0.000 1.652 100 H CB 0.663 30.094 29.762 -0.551 0.000 1.618 100 H HN -0.147 nan 8.280 nan 0.000 0.956 101 N N -1.721 116.824 118.700 -0.258 0.000 2.167 101 N HA 0.066 4.806 4.740 -0.000 0.000 0.234 101 N C -1.159 174.301 175.510 -0.084 0.000 1.312 101 N CA -0.262 52.613 53.050 -0.291 0.000 0.861 101 N CB 0.276 38.612 38.487 -0.252 0.000 1.217 101 N HN 0.292 nan 8.380 nan 0.000 0.504 102 Y N -0.001 120.602 120.300 0.505 0.000 2.455 102 Y HA 0.418 4.968 4.550 0.000 0.000 0.398 102 Y C 0.950 177.070 175.900 0.365 0.000 1.386 102 Y CA -1.347 56.941 58.100 0.314 0.000 1.816 102 Y CB -0.111 38.383 38.460 0.057 0.000 1.740 102 Y HN -0.120 nan 8.280 nan 0.000 0.612 103 c N 1.861 120.769 118.600 0.514 0.000 2.411 103 c HA 0.741 5.311 4.570 -0.000 0.000 0.330 103 c C -0.020 174.230 174.090 0.267 0.000 1.224 103 c CA -0.676 55.849 56.329 0.326 0.000 1.770 103 c CB 0.642 43.265 42.510 0.188 0.000 2.297 103 c HN 0.568 nan 8.230 nan 0.000 0.507 104 R N 1.974 122.446 120.500 -0.047 0.000 2.846 104 R HA 0.489 4.829 4.340 -0.000 0.000 0.263 104 R C -1.210 174.706 176.300 -0.639 0.000 1.080 104 R CA -0.765 55.174 56.100 -0.269 0.000 0.961 104 R CB 1.204 31.230 30.300 -0.458 0.000 1.231 104 R HN 0.687 nan 8.270 nan 0.000 0.465 105 N N 0.593 119.028 118.700 -0.441 0.000 2.785 105 N HA 0.241 4.980 4.740 -0.000 0.000 0.224 105 N C -2.409 173.040 175.510 -0.102 0.000 1.448 105 N CA -1.184 51.713 53.050 -0.255 0.000 0.748 105 N CB 0.901 39.343 38.487 -0.076 0.000 1.385 105 N HN 0.072 nan 8.380 nan 0.000 0.538 106 P HA 0.003 nan 4.420 nan 0.000 0.215 106 P C 0.113 177.353 177.300 -0.100 0.000 1.157 106 P CA 0.939 63.942 63.100 -0.162 0.000 0.856 106 P CB 0.057 31.611 31.700 -0.243 0.000 0.786 107 D N -0.438 119.843 120.400 -0.199 0.000 2.325 107 D HA 0.000 4.640 4.640 -0.000 0.000 0.262 107 D C 0.302 176.610 176.300 0.012 0.000 1.263 107 D CA -0.129 53.825 54.000 -0.076 0.000 1.020 107 D CB -0.836 39.877 40.800 -0.147 0.000 1.117 107 D HN -0.156 nan 8.370 nan 0.000 0.545 108 N N -0.729 117.987 118.700 0.027 0.000 2.445 108 N HA 0.340 5.080 4.740 -0.000 0.000 0.264 108 N C -0.574 174.959 175.510 0.037 0.000 1.227 108 N CA -0.062 53.010 53.050 0.037 0.000 0.963 108 N CB 0.417 38.923 38.487 0.031 0.000 1.188 108 N HN 0.301 nan 8.380 nan 0.000 0.491 109 Q N 0.375 120.204 119.800 0.048 0.000 3.277 109 Q HA -0.025 4.315 4.340 -0.000 0.000 0.166 109 Q C 0.271 176.307 176.000 0.061 0.000 0.995 109 Q CA -0.386 55.443 55.803 0.043 0.000 1.203 109 Q CB 0.580 29.357 28.738 0.065 0.000 1.880 109 Q HN 0.672 nan 8.270 nan 0.000 0.587 110 K N 1.971 122.397 120.400 0.043 0.000 2.031 110 K HA -0.255 4.065 4.320 -0.000 0.000 0.228 110 K C 0.838 177.470 176.600 0.053 0.000 1.050 110 K CA 2.110 58.428 56.287 0.052 0.000 0.980 110 K CB -0.468 32.059 32.500 0.044 0.000 0.738 110 K HN 0.799 nan 8.250 nan 0.000 0.451 111 R N 0.444 120.953 120.500 0.016 0.000 3.084 111 R HA 0.578 4.918 4.340 -0.000 0.000 0.234 111 R C -2.883 173.331 176.300 -0.143 0.000 1.433 111 R CA -2.168 53.834 56.100 -0.164 0.000 1.053 111 R CB 0.249 30.449 30.300 -0.166 0.000 1.449 111 R HN -0.072 nan 8.270 nan 0.000 0.505 112 P HA 0.216 nan 4.420 nan 0.000 0.281 112 P C -1.064 176.197 177.300 -0.065 0.000 1.249 112 P CA -0.548 62.399 63.100 -0.255 0.000 0.810 112 P CB 0.472 31.944 31.700 -0.380 0.000 1.008 113 W N 0.900 122.175 121.300 -0.043 0.000 3.165 113 W HA 0.709 5.369 4.660 -0.000 0.000 0.351 113 W C -1.501 175.034 176.519 0.028 0.000 1.164 113 W CA -0.981 56.345 57.345 -0.032 0.000 1.074 113 W CB 0.568 29.983 29.460 -0.074 0.000 1.499 113 W HN 0.639 nan 8.180 nan 0.000 0.600 114 c N -1.173 117.639 118.600 0.353 0.000 3.303 114 c HA 0.556 5.126 4.570 -0.000 0.000 0.340 114 c C -1.361 172.792 174.090 0.105 0.000 1.274 114 c CA -1.034 55.333 56.329 0.063 0.000 1.234 114 c CB 0.575 42.988 42.510 -0.162 0.000 1.532 114 c HN 0.611 nan 8.230 nan 0.000 0.483 115 Y N 1.268 121.635 120.300 0.112 0.000 2.480 115 Y HA 0.533 5.083 4.550 -0.000 0.000 0.341 115 Y C 0.641 176.555 175.900 0.022 0.000 1.031 115 Y CA -0.028 58.136 58.100 0.107 0.000 1.295 115 Y CB 0.682 39.191 38.460 0.082 0.000 1.162 115 Y HN 0.619 nan 8.280 nan 0.000 0.523 116 V N 4.206 124.270 119.914 0.249 0.000 2.555 116 V HA 0.280 4.400 4.120 -0.000 0.000 0.302 116 V C -0.288 175.897 176.094 0.152 0.000 1.038 116 V CA -1.165 61.223 62.300 0.146 0.000 0.887 116 V CB 1.843 33.742 31.823 0.127 0.000 0.991 116 V HN 0.625 nan 8.190 nan 0.000 0.434 117 Q N 3.775 123.629 119.800 0.090 0.000 2.288 117 Q HA 0.606 4.946 4.340 -0.000 0.000 0.254 117 Q C -0.984 175.051 176.000 0.058 0.000 0.932 117 Q CA 0.120 55.972 55.803 0.081 0.000 0.902 117 Q CB 1.301 30.064 28.738 0.042 0.000 1.203 117 Q HN 0.721 nan 8.270 nan 0.000 0.415 118 I N 4.394 125.000 120.570 0.061 0.000 2.571 118 I HA 0.652 4.822 4.170 -0.000 0.000 0.286 118 I C 0.294 176.407 176.117 -0.007 0.000 1.134 118 I CA 0.779 62.067 61.300 -0.021 0.000 1.052 118 I CB 1.246 39.158 38.000 -0.147 0.000 1.237 118 I HN 0.785 nan 8.210 nan 0.000 0.435 119 G N 5.536 114.329 108.800 -0.012 0.000 2.665 119 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.326 119 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.326 119 G C 0.644 175.565 174.900 0.034 0.000 1.231 119 G CA 0.939 46.044 45.100 0.008 0.000 0.992 119 G HN 0.863 nan 8.290 nan 0.000 0.549 120 L N 0.194 121.450 121.223 0.054 0.000 2.221 120 L HA 0.326 4.665 4.340 -0.000 0.000 0.202 120 L C 2.233 179.152 176.870 0.081 0.000 1.074 120 L CA 0.380 55.254 54.840 0.056 0.000 0.795 120 L CB -0.135 41.951 42.059 0.046 0.000 0.960 120 L HN 0.456 nan 8.230 nan 0.000 0.458 121 R N -0.274 120.313 120.500 0.145 0.000 2.747 121 R HA 0.115 4.455 4.340 -0.000 0.000 0.278 121 R C -0.455 175.963 176.300 0.197 0.000 1.153 121 R CA -0.161 56.041 56.100 0.170 0.000 1.206 121 R CB 0.339 30.802 30.300 0.273 0.000 1.161 121 R HN 0.066 nan 8.270 nan 0.000 0.589 122 Q N 1.078 120.951 119.800 0.121 0.000 2.644 122 Q HA 0.241 4.581 4.340 -0.000 0.000 0.245 122 Q C -1.309 174.790 176.000 0.166 0.000 1.064 122 Q CA -0.173 55.712 55.803 0.137 0.000 0.860 122 Q CB 0.483 29.226 28.738 0.007 0.000 1.145 122 Q HN 0.273 nan 8.270 nan 0.000 0.515 123 F N 0.249 120.252 119.950 0.089 0.000 2.553 123 F HA 0.083 4.610 4.527 -0.001 0.000 0.356 123 F C 0.763 176.683 175.800 0.200 0.000 1.142 123 F CA -0.513 57.554 58.000 0.111 0.000 1.322 123 F CB 0.529 39.568 39.000 0.065 0.000 1.126 123 F HN 0.117 nan 8.300 nan 0.000 0.599 124 V N 5.433 125.534 119.914 0.313 0.000 2.353 124 V HA 0.311 4.431 4.120 -0.000 0.000 0.264 124 V C -0.392 175.790 176.094 0.146 0.000 1.049 124 V CA -0.309 62.107 62.300 0.193 0.000 0.896 124 V CB 0.321 32.089 31.823 -0.092 0.000 1.025 124 V HN 0.660 nan 8.190 nan 0.000 0.475 125 Q N 4.377 124.286 119.800 0.182 0.000 2.241 125 Q HA 0.533 4.873 4.340 -0.000 0.000 0.262 125 Q C -0.704 175.399 176.000 0.171 0.000 1.014 125 Q CA -0.620 55.272 55.803 0.149 0.000 0.885 125 Q CB 2.357 31.169 28.738 0.124 0.000 1.311 125 Q HN 0.794 nan 8.270 nan 0.000 0.461 126 E N 0.297 120.573 120.200 0.127 0.000 2.227 126 E HA 0.222 4.572 4.350 -0.000 0.000 0.282 126 E C -0.408 176.243 176.600 0.085 0.000 1.015 126 E CA -0.387 56.088 56.400 0.125 0.000 0.823 126 E CB 1.424 31.174 29.700 0.083 0.000 1.081 126 E HN 0.406 nan 8.360 nan 0.000 0.396 127 c N 2.460 121.098 118.600 0.063 0.000 2.713 127 c HA 0.044 4.614 4.570 -0.000 0.000 0.330 127 c C 1.795 175.895 174.090 0.018 0.000 1.416 127 c CA -0.021 56.324 56.329 0.027 0.000 2.351 127 c CB 0.226 42.725 42.510 -0.020 0.000 2.388 127 c HN 0.895 nan 8.230 nan 0.000 0.729 128 M N 1.170 120.785 119.600 0.023 0.000 2.384 128 M HA 0.108 4.588 4.480 -0.000 0.000 0.258 128 M C 0.840 177.176 176.300 0.060 0.000 1.130 128 M CA 0.837 56.164 55.300 0.045 0.000 1.187 128 M CB -0.542 32.087 32.600 0.049 0.000 1.307 128 M HN 0.616 nan 8.290 nan 0.000 0.468 129 V N 1.196 121.126 119.914 0.027 0.000 3.319 129 V HA -0.263 3.857 4.120 -0.000 0.000 0.278 129 V C 0.365 176.574 176.094 0.191 0.000 1.349 129 V CA 0.325 62.655 62.300 0.050 0.000 1.385 129 V CB -2.027 29.689 31.823 -0.179 0.000 0.773 129 V HN 0.453 nan 8.190 nan 0.000 0.376 130 H N 2.900 122.001 119.070 0.053 0.000 2.871 130 H HA 0.137 4.693 4.556 -0.000 0.000 0.355 130 H C 0.561 175.846 175.328 -0.072 0.000 1.092 130 H CA 0.304 56.361 56.048 0.015 0.000 1.420 130 H CB 1.005 30.756 29.762 -0.018 0.000 1.400 130 H HN 0.994 nan 8.280 nan 0.000 0.604 131 D N 1.817 121.897 120.400 -0.534 0.000 2.362 131 D HA 0.078 4.718 4.640 -0.000 0.000 0.242 131 D C -0.157 175.785 176.300 -0.597 0.000 1.132 131 D CA -0.403 53.115 54.000 -0.803 0.000 0.907 131 D CB 0.718 41.103 40.800 -0.692 0.000 1.195 131 D HN 0.382 nan 8.370 nan 0.000 0.429 132 c N 0.000 118.275 118.600 -0.541 0.000 2.653 132 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 132 c CA 0.000 56.110 56.329 -0.366 0.000 1.963 132 c CB 0.000 42.270 42.510 -0.401 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568