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 3d9m_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAALE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 2 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 3 A N 1.096 123.842 122.820 -0.124 0.000 1.972 3 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 3 A C 2.128 179.728 177.584 0.027 0.000 1.169 3 A CA 1.821 53.862 52.037 0.006 0.000 0.635 3 A CB -0.512 18.563 19.000 0.126 0.000 0.810 3 A HN 0.166 nan 8.150 nan 0.000 0.446 4 V N -0.048 119.793 119.914 -0.122 0.000 2.453 4 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 4 V C 2.342 178.487 176.094 0.084 0.000 1.048 4 V CA 2.140 64.440 62.300 -0.001 0.000 1.049 4 V CB -0.647 31.076 31.823 -0.166 0.000 0.672 4 V HN 0.534 nan 8.190 nan 0.000 0.457 5 K N 0.108 120.502 120.400 -0.010 0.000 2.063 5 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 5 K C 2.218 178.844 176.600 0.043 0.000 1.048 5 K CA 2.036 58.327 56.287 0.007 0.000 0.928 5 K CB -0.495 31.986 32.500 -0.031 0.000 0.713 5 K HN 0.449 nan 8.250 nan 0.000 0.442 6 T N 0.870 115.461 114.554 0.062 0.000 2.777 6 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 6 T C 1.464 176.227 174.700 0.105 0.000 1.040 6 T CA 1.122 63.266 62.100 0.074 0.000 1.141 6 T CB -0.303 68.614 68.868 0.083 0.000 0.868 6 T HN 0.210 nan 8.240 nan 0.000 0.444 7 F N 3.034 123.011 119.950 0.045 0.000 2.102 7 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 7 F C 2.017 177.865 175.800 0.080 0.000 1.105 7 F CA 1.096 59.134 58.000 0.063 0.000 1.239 7 F CB -0.491 38.562 39.000 0.088 0.000 0.991 7 F HN 0.016 nan 8.300 nan 0.000 0.474 8 N N 0.269 118.987 118.700 0.031 0.000 2.104 8 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 8 N C 2.093 177.609 175.510 0.010 0.000 1.024 8 N CA 1.594 54.662 53.050 0.030 0.000 0.853 8 N CB -0.778 37.788 38.487 0.131 0.000 1.008 8 N HN 0.280 nan 8.380 nan 0.000 0.424 9 S N 0.822 116.511 115.700 -0.018 0.000 2.368 9 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 9 S C 1.674 176.251 174.600 -0.040 0.000 1.030 9 S CA 0.865 59.061 58.200 -0.007 0.000 0.999 9 S CB -0.051 63.147 63.200 -0.003 0.000 0.844 9 S HN 0.292 nan 8.310 nan 0.000 0.459 10 E N 0.969 121.098 120.200 -0.118 0.000 2.051 10 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 10 E C 2.121 178.563 176.600 -0.263 0.000 0.991 10 E CA 0.664 56.971 56.400 -0.154 0.000 0.799 10 E CB -0.577 29.030 29.700 -0.155 0.000 0.748 10 E HN 0.357 nan 8.360 nan 0.000 0.449 11 L N -0.126 120.804 121.223 -0.488 0.000 2.017 11 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 11 L C 2.122 178.647 176.870 -0.575 0.000 1.073 11 L CA 1.716 56.156 54.840 -0.666 0.000 0.745 11 L CB -0.741 40.773 42.059 -0.909 0.000 0.894 11 L HN 0.083 nan 8.230 nan 0.000 0.432 12 Y N -0.334 119.805 120.300 -0.268 0.000 2.509 12 Y HA -0.125 4.424 4.550 -0.000 0.000 0.293 12 Y C 2.781 178.645 175.900 -0.061 0.000 1.133 12 Y CA 1.081 59.138 58.100 -0.072 0.000 1.283 12 Y CB -0.496 37.963 38.460 -0.001 0.000 1.001 12 Y HN 0.460 nan 8.280 nan 0.000 0.555 13 S N -0.161 115.557 115.700 0.030 0.000 2.469 13 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 13 S C 1.824 176.496 174.600 0.119 0.000 0.998 13 S CA 0.803 59.042 58.200 0.065 0.000 0.957 13 S CB -0.813 62.446 63.200 0.098 0.000 0.764 13 S HN 0.549 nan 8.310 nan 0.000 0.514 14 L N 1.620 122.856 121.223 0.020 0.000 2.129 14 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 14 L C 2.231 179.107 176.870 0.011 0.000 1.087 14 L CA 1.264 56.147 54.840 0.073 0.000 0.757 14 L CB -0.801 41.185 42.059 -0.122 0.000 0.896 14 L HN 0.422 nan 8.230 nan 0.000 0.434 15 N N -0.231 118.369 118.700 -0.168 0.000 2.573 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.187 15 N C 0.868 176.338 175.510 -0.066 0.000 1.107 15 N CA 0.839 53.739 53.050 -0.249 0.000 0.918 15 N CB -0.087 38.302 38.487 -0.164 0.000 0.966 15 N HN 0.394 nan 8.380 nan 0.000 0.448 16 D N -0.497 119.802 120.400 -0.168 0.000 2.349 16 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 16 D C -0.294 175.667 176.300 -0.565 0.000 1.016 16 D CA 0.526 54.269 54.000 -0.428 0.000 0.870 16 D CB 0.242 40.627 40.800 -0.693 0.000 0.917 16 D HN 0.219 nan 8.370 nan 0.000 0.524 17 Y N 0.297 120.682 120.300 0.142 0.000 2.462 17 Y HA 0.278 4.828 4.550 -0.000 0.000 0.346 17 Y C 0.397 176.409 175.900 0.187 0.000 0.976 17 Y CA -1.299 56.886 58.100 0.141 0.000 1.044 17 Y CB 1.466 39.996 38.460 0.117 0.000 1.230 17 Y HN -0.413 nan 8.280 nan 0.000 0.455 18 K N 4.474 125.023 120.400 0.248 0.000 2.312 18 K HA 0.404 4.724 4.320 -0.000 0.000 0.287 18 K C -2.695 173.967 176.600 0.104 0.000 1.062 18 K CA -1.523 54.836 56.287 0.120 0.000 0.934 18 K CB 0.473 33.011 32.500 0.063 0.000 1.027 18 K HN 0.291 nan 8.250 nan 0.000 0.478 19 P HA 0.081 nan 4.420 nan 0.000 0.270 19 P C -2.479 174.828 177.300 0.012 0.000 1.223 19 P CA -0.948 62.165 63.100 0.023 0.000 0.785 19 P CB -0.120 31.542 31.700 -0.064 0.000 0.923 20 P HA 0.137 nan 4.420 nan 0.000 0.271 20 P C -0.315 177.019 177.300 0.057 0.000 1.216 20 P CA 0.054 63.189 63.100 0.059 0.000 0.776 20 P CB 0.402 32.139 31.700 0.061 0.000 0.881 21 I N 1.546 122.162 120.570 0.077 0.000 2.529 21 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 21 I C 1.541 177.642 176.117 -0.026 0.000 1.082 21 I CA -0.042 61.272 61.300 0.023 0.000 1.406 21 I CB 0.272 38.302 38.000 0.051 0.000 1.405 21 I HN 0.476 nan 8.210 nan 0.000 0.548 22 S N 5.915 121.555 115.700 -0.100 0.000 2.573 22 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 22 S C 1.048 175.599 174.600 -0.082 0.000 1.346 22 S CA -0.279 57.863 58.200 -0.097 0.000 1.034 22 S CB 0.898 64.014 63.200 -0.139 0.000 0.879 22 S HN 0.590 nan 8.310 nan 0.000 0.528 23 K N 1.874 122.234 120.400 -0.066 0.000 2.063 23 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 23 K C 2.490 179.054 176.600 -0.060 0.000 1.048 23 K CA 1.450 57.700 56.287 -0.061 0.000 0.928 23 K CB -0.702 31.764 32.500 -0.056 0.000 0.713 23 K HN 0.773 nan 8.250 nan 0.000 0.442 24 A N 1.777 124.558 122.820 -0.065 0.000 1.902 24 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 24 A C 2.072 179.614 177.584 -0.070 0.000 1.181 24 A CA 1.908 53.909 52.037 -0.059 0.000 0.623 24 A CB -0.348 18.618 19.000 -0.057 0.000 0.818 24 A HN 0.141 nan 8.150 nan 0.000 0.443 25 K N -0.657 119.676 120.400 -0.112 0.000 2.057 25 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 25 K C 1.897 178.448 176.600 -0.081 0.000 1.050 25 K CA 1.651 57.860 56.287 -0.129 0.000 0.935 25 K CB -0.354 31.996 32.500 -0.250 0.000 0.715 25 K HN 0.320 nan 8.250 nan 0.000 0.439 26 M N 0.497 120.058 119.600 -0.065 0.000 2.117 26 M HA -0.110 4.369 4.480 -0.000 0.000 0.262 26 M C 1.957 178.249 176.300 -0.015 0.000 1.065 26 M CA 1.834 57.115 55.300 -0.032 0.000 1.114 26 M CB -1.233 31.354 32.600 -0.022 0.000 1.361 26 M HN 0.173 nan 8.290 nan 0.000 0.408 27 T N 0.468 115.009 114.554 -0.022 0.000 2.746 27 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 27 T C 1.926 176.633 174.700 0.011 0.000 1.039 27 T CA 1.096 63.191 62.100 -0.007 0.000 1.142 27 T CB -0.106 68.752 68.868 -0.017 0.000 0.866 27 T HN 0.297 nan 8.240 nan 0.000 0.444 28 Q N 0.538 120.338 119.800 0.001 0.000 2.084 28 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 28 Q C 2.437 178.463 176.000 0.044 0.000 0.978 28 Q CA 1.183 56.996 55.803 0.017 0.000 0.844 28 Q CB -0.626 28.111 28.738 -0.001 0.000 0.898 28 Q HN 0.555 nan 8.270 nan 0.000 0.426 29 I N 0.286 120.869 120.570 0.022 0.000 2.226 29 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 29 I C 2.125 178.361 176.117 0.199 0.000 1.100 29 I CA 1.405 62.739 61.300 0.056 0.000 1.374 29 I CB -0.403 37.576 38.000 -0.035 0.000 1.057 29 I HN 0.164 nan 8.210 nan 0.000 0.413 30 T N 0.531 115.155 114.554 0.116 0.000 2.737 30 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 30 T C 1.902 176.660 174.700 0.097 0.000 1.038 30 T CA 1.157 63.313 62.100 0.093 0.000 1.144 30 T CB -0.142 68.752 68.868 0.044 0.000 0.866 30 T HN 0.282 nan 8.240 nan 0.000 0.434 31 K N 1.163 121.619 120.400 0.093 0.000 2.063 31 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 31 K C 2.641 179.326 176.600 0.140 0.000 1.048 31 K CA 1.249 57.596 56.287 0.099 0.000 0.928 31 K CB -0.288 32.257 32.500 0.075 0.000 0.713 31 K HN 0.290 nan 8.250 nan 0.000 0.442 32 A N 1.486 124.420 122.820 0.189 0.000 1.930 32 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 32 A C 2.365 180.109 177.584 0.268 0.000 1.175 32 A CA 1.719 53.913 52.037 0.262 0.000 0.627 32 A CB -0.579 18.618 19.000 0.329 0.000 0.815 32 A HN 0.332 nan 8.150 nan 0.000 0.443 33 A N 0.240 123.187 122.820 0.212 0.000 1.858 33 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 33 A C 2.008 179.623 177.584 0.052 0.000 1.190 33 A CA 1.689 53.635 52.037 -0.151 0.000 0.617 33 A CB -0.520 18.295 19.000 -0.309 0.000 0.827 33 A HN 0.397 nan 8.150 nan 0.000 0.443 34 I N 0.208 120.840 120.570 0.103 0.000 2.226 34 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 34 I C 2.382 178.661 176.117 0.270 0.000 1.100 34 I CA 1.982 63.433 61.300 0.253 0.000 1.374 34 I CB -1.253 36.895 38.000 0.247 0.000 1.057 34 I HN 0.487 nan 8.210 nan 0.000 0.413 35 K N 1.560 122.084 120.400 0.206 0.000 2.103 35 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 35 K C 1.563 178.285 176.600 0.203 0.000 1.048 35 K CA 1.652 58.053 56.287 0.189 0.000 0.930 35 K CB -0.035 32.560 32.500 0.159 0.000 0.716 35 K HN 0.260 nan 8.250 nan 0.000 0.444 36 A N 1.306 124.261 122.820 0.226 0.000 2.412 36 A HA 0.120 4.440 4.320 -0.000 0.000 0.253 36 A C 1.434 179.175 177.584 0.262 0.000 1.334 36 A CA -0.210 52.002 52.037 0.292 0.000 0.929 36 A CB -0.632 18.526 19.000 0.264 0.000 0.983 36 A HN 0.497 nan 8.150 nan 0.000 0.508 37 I N -0.805 119.872 120.570 0.180 0.000 2.423 37 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 37 I C 2.278 178.361 176.117 -0.058 0.000 1.151 37 I CA 1.554 62.885 61.300 0.051 0.000 1.421 37 I CB -0.064 37.873 38.000 -0.105 0.000 1.079 37 I HN 0.502 nan 8.210 nan 0.000 0.431 38 K N 0.730 121.036 120.400 -0.158 0.000 2.152 38 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 38 K C 0.735 177.035 176.600 -0.500 0.000 1.048 38 K CA 1.494 57.529 56.287 -0.420 0.000 0.933 38 K CB -0.097 31.966 32.500 -0.728 0.000 0.721 38 K HN 0.298 nan 8.250 nan 0.000 0.447 39 F N 0.733 120.707 119.950 0.041 0.000 2.837 39 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 39 F C 0.899 176.703 175.800 0.008 0.000 1.161 39 F CA -1.040 56.979 58.000 0.032 0.000 1.353 39 F CB -0.359 38.623 39.000 -0.031 0.000 0.951 39 F HN 0.055 nan 8.300 nan 0.000 0.508 40 Y N -0.044 120.221 120.300 -0.059 0.000 2.256 40 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 40 Y C 1.803 177.606 175.900 -0.161 0.000 1.155 40 Y CA 1.021 58.976 58.100 -0.242 0.000 1.203 40 Y CB -0.842 37.128 38.460 -0.817 0.000 0.980 40 Y HN 0.014 nan 8.280 nan 0.000 0.530 41 K N -0.222 119.661 120.400 -0.862 0.000 2.057 41 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 41 K C 1.746 178.149 176.600 -0.328 0.000 1.049 41 K CA 1.943 57.846 56.287 -0.640 0.000 0.931 41 K CB -0.428 31.643 32.500 -0.714 0.000 0.714 41 K HN 0.511 nan 8.250 nan 0.000 0.440 42 H N 0.067 119.057 119.070 -0.134 0.000 2.357 42 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 42 H C 2.096 177.436 175.328 0.020 0.000 1.082 42 H CA 1.239 57.277 56.048 -0.017 0.000 1.342 42 H CB -0.218 29.563 29.762 0.031 0.000 1.389 42 H HN -0.105 nan 8.280 nan 0.000 0.511 43 V N -0.014 119.961 119.914 0.101 0.000 2.287 43 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 43 V C 2.368 178.480 176.094 0.030 0.000 1.053 43 V CA 1.622 63.886 62.300 -0.060 0.000 1.027 43 V CB -0.561 31.170 31.823 -0.153 0.000 0.646 43 V HN 0.267 nan 8.190 nan 0.000 0.447 44 V N -0.352 119.524 119.914 -0.063 0.000 2.295 44 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 44 V C 2.439 178.541 176.094 0.015 0.000 1.049 44 V CA 2.476 64.625 62.300 -0.251 0.000 1.024 44 V CB -0.687 30.820 31.823 -0.528 0.000 0.648 44 V HN 0.634 nan 8.190 nan 0.000 0.447 45 Q N -0.350 119.457 119.800 0.012 0.000 2.096 45 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 45 Q C 2.387 178.499 176.000 0.187 0.000 0.982 45 Q CA 2.124 57.970 55.803 0.072 0.000 0.850 45 Q CB -0.105 28.633 28.738 0.000 0.000 0.901 45 Q HN 0.632 nan 8.270 nan 0.000 0.422 46 S N -0.407 115.449 115.700 0.260 0.000 2.368 46 S HA -0.113 4.356 4.470 -0.000 0.000 0.224 46 S C 1.933 176.777 174.600 0.408 0.000 1.029 46 S CA 1.208 59.637 58.200 0.382 0.000 0.988 46 S CB -0.150 63.363 63.200 0.521 0.000 0.838 46 S HN 0.258 nan 8.310 nan 0.000 0.462 47 V N 1.869 122.044 119.914 0.434 0.000 2.295 47 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 47 V C 2.295 178.614 176.094 0.375 0.000 1.049 47 V CA 1.711 64.263 62.300 0.420 0.000 1.024 47 V CB -0.665 31.501 31.823 0.571 0.000 0.648 47 V HN 0.487 nan 8.190 nan 0.000 0.447 48 E N -0.139 120.272 120.200 0.352 0.000 2.077 48 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 48 E C 2.321 179.047 176.600 0.211 0.000 0.989 48 E CA 1.207 57.769 56.400 0.270 0.000 0.800 48 E CB -0.147 29.694 29.700 0.235 0.000 0.746 48 E HN 0.551 nan 8.360 nan 0.000 0.452 49 K N 0.092 120.629 120.400 0.228 0.000 2.097 49 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 49 K C 1.984 178.710 176.600 0.210 0.000 1.050 49 K CA 0.942 57.353 56.287 0.206 0.000 0.938 49 K CB -0.205 32.431 32.500 0.227 0.000 0.718 49 K HN 0.078 nan 8.250 nan 0.000 0.442 50 F N 1.906 121.906 119.950 0.084 0.000 2.069 50 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 50 F C 1.898 177.666 175.800 -0.052 0.000 1.113 50 F CA 1.432 59.378 58.000 -0.090 0.000 1.214 50 F CB -0.150 38.659 39.000 -0.318 0.000 0.978 50 F HN -0.115 nan 8.300 nan 0.000 0.474 51 I N 0.117 120.759 120.570 0.119 0.000 2.286 51 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 51 I C 2.558 178.634 176.117 -0.069 0.000 1.115 51 I CA 1.512 62.814 61.300 0.004 0.000 1.392 51 I CB -0.638 37.402 38.000 0.066 0.000 1.065 51 I HN 0.350 nan 8.210 nan 0.000 0.418 52 Q N 1.000 120.792 119.800 -0.013 0.000 2.084 52 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 52 Q C 1.759 177.728 176.000 -0.051 0.000 0.978 52 Q CA 1.378 57.174 55.803 -0.011 0.000 0.844 52 Q CB 0.247 29.005 28.738 0.033 0.000 0.898 52 Q HN 0.354 nan 8.270 nan 0.000 0.426 53 K N -0.066 120.280 120.400 -0.091 0.000 2.367 53 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 53 K C 1.083 177.578 176.600 -0.174 0.000 1.060 53 K CA 0.387 56.619 56.287 -0.090 0.000 1.022 53 K CB 0.422 32.907 32.500 -0.024 0.000 0.894 53 K HN 0.367 nan 8.250 nan 0.000 0.540 54 C N 1.914 121.003 119.300 -0.352 0.000 2.649 54 C HA 0.341 4.801 4.460 -0.000 0.000 0.377 54 C C 0.667 175.565 174.990 -0.152 0.000 1.321 54 C CA -1.331 57.430 59.018 -0.428 0.000 2.368 54 C CB -0.013 27.181 27.740 -0.911 0.000 2.597 54 C HN 0.190 nan 8.230 nan 0.000 0.678 55 K N 2.331 122.727 120.400 -0.007 0.000 2.380 55 K HA 0.148 4.468 4.320 -0.000 0.000 0.267 55 K C -1.516 175.091 176.600 0.012 0.000 0.990 55 K CA -0.591 55.726 56.287 0.050 0.000 0.946 55 K CB 0.229 32.811 32.500 0.136 0.000 0.937 55 K HN 0.480 nan 8.250 nan 0.000 0.491 56 P HA -0.268 nan 4.420 nan 0.000 0.216 56 P C 0.792 178.026 177.300 -0.111 0.000 1.150 56 P CA 1.394 64.456 63.100 -0.064 0.000 0.843 56 P CB 0.035 31.702 31.700 -0.055 0.000 0.787 57 E N -1.366 118.724 120.200 -0.184 0.000 2.333 57 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 57 E C 0.757 177.114 176.600 -0.405 0.000 1.007 57 E CA 1.151 57.355 56.400 -0.326 0.000 0.845 57 E CB -0.838 28.599 29.700 -0.438 0.000 0.766 57 E HN 0.327 nan 8.360 nan 0.000 0.507 58 Y N 0.744 121.012 120.300 -0.053 0.000 2.457 58 Y HA 0.194 4.744 4.550 -0.000 0.000 0.263 58 Y C 1.836 177.720 175.900 -0.026 0.000 1.164 58 Y CA -0.217 57.880 58.100 -0.004 0.000 1.274 58 Y CB 0.450 38.930 38.460 0.032 0.000 1.097 58 Y HN -0.105 nan 8.280 nan 0.000 0.523 59 K N 0.110 120.502 120.400 -0.013 0.000 1.985 59 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 59 K C 2.082 178.573 176.600 -0.182 0.000 1.047 59 K CA 1.278 57.507 56.287 -0.096 0.000 0.932 59 K CB -0.987 31.424 32.500 -0.148 0.000 0.716 59 K HN 0.179 nan 8.250 nan 0.000 0.439 60 V N 1.920 121.677 119.914 -0.262 0.000 2.255 60 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 60 V C -0.850 174.895 176.094 -0.582 0.000 1.051 60 V CA 1.908 63.916 62.300 -0.487 0.000 1.018 60 V CB -1.303 30.216 31.823 -0.506 0.000 0.641 60 V HN 0.170 nan 8.190 nan 0.000 0.445 61 P HA -0.209 nan 4.420 nan 0.000 0.217 61 P C 1.698 178.997 177.300 -0.002 0.000 1.158 61 P CA 2.172 65.240 63.100 -0.055 0.000 0.887 61 P CB -0.378 31.426 31.700 0.173 0.000 0.792 62 G N -0.429 108.414 108.800 0.072 0.000 2.418 62 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 62 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 62 G C 1.462 176.351 174.900 -0.017 0.000 1.158 62 G CA 0.663 45.820 45.100 0.094 0.000 0.771 62 G HN 0.237 nan 8.290 nan 0.000 0.545 63 L N -0.410 120.727 121.223 -0.144 0.000 2.046 63 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 63 L C 2.532 179.435 176.870 0.055 0.000 1.077 63 L CA 1.415 56.159 54.840 -0.161 0.000 0.747 63 L CB -0.747 41.099 42.059 -0.354 0.000 0.896 63 L HN 0.263 nan 8.230 nan 0.000 0.432 64 Y N -0.872 119.402 120.300 -0.043 0.000 2.274 64 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 64 Y C 2.662 178.567 175.900 0.008 0.000 1.145 64 Y CA 0.947 59.039 58.100 -0.014 0.000 1.203 64 Y CB -1.287 37.159 38.460 -0.022 0.000 0.984 64 Y HN 0.034 nan 8.280 nan 0.000 0.533 65 V N 0.160 120.163 119.914 0.148 0.000 2.295 65 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 65 V C 2.364 178.507 176.094 0.082 0.000 1.049 65 V CA 1.782 64.137 62.300 0.090 0.000 1.024 65 V CB -0.720 31.123 31.823 0.034 0.000 0.648 65 V HN 0.300 nan 8.190 nan 0.000 0.447 66 I N 0.393 120.976 120.570 0.022 0.000 2.163 66 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 66 I C 2.409 178.563 176.117 0.061 0.000 1.085 66 I CA 2.274 63.464 61.300 -0.184 0.000 1.347 66 I CB -0.531 37.290 38.000 -0.299 0.000 1.044 66 I HN 0.406 nan 8.210 nan 0.000 0.408 67 D N 0.336 120.913 120.400 0.294 0.000 2.104 67 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 67 D C 2.285 178.715 176.300 0.216 0.000 0.994 67 D CA 1.839 56.100 54.000 0.435 0.000 0.830 67 D CB 0.004 41.046 40.800 0.404 0.000 0.959 67 D HN 0.126 nan 8.370 nan 0.000 0.452 68 S N -1.198 114.579 115.700 0.129 0.000 2.368 68 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 68 S C 2.121 176.743 174.600 0.038 0.000 1.030 68 S CA 1.031 59.269 58.200 0.063 0.000 0.999 68 S CB -0.420 62.805 63.200 0.041 0.000 0.844 68 S HN 0.350 nan 8.310 nan 0.000 0.459 69 I N 1.795 122.375 120.570 0.016 0.000 2.179 69 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 69 I C 2.470 178.553 176.117 -0.056 0.000 1.088 69 I CA 1.488 62.734 61.300 -0.091 0.000 1.357 69 I CB -0.552 37.343 38.000 -0.174 0.000 1.051 69 I HN 0.354 nan 8.210 nan 0.000 0.409 70 V N -0.632 119.296 119.914 0.023 0.000 2.343 70 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 70 V C 2.589 178.698 176.094 0.024 0.000 1.051 70 V CA 1.345 63.667 62.300 0.036 0.000 1.036 70 V CB -0.866 30.908 31.823 -0.082 0.000 0.654 70 V HN 0.290 nan 8.190 nan 0.000 0.451 71 R N 0.459 120.986 120.500 0.044 0.000 2.081 71 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 71 R C 2.408 178.753 176.300 0.076 0.000 1.131 71 R CA 2.043 58.177 56.100 0.056 0.000 0.960 71 R CB -0.897 29.447 30.300 0.073 0.000 0.856 71 R HN 0.672 nan 8.270 nan 0.000 0.436 72 Q N 0.846 120.685 119.800 0.067 0.000 2.084 72 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 72 Q C 2.117 178.213 176.000 0.160 0.000 0.978 72 Q CA 2.106 57.962 55.803 0.088 0.000 0.844 72 Q CB -0.347 28.424 28.738 0.054 0.000 0.898 72 Q HN 0.207 nan 8.270 nan 0.000 0.426 73 S N -0.626 115.194 115.700 0.199 0.000 2.368 73 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 73 S C 1.902 176.702 174.600 0.333 0.000 1.029 73 S CA 1.167 59.610 58.200 0.405 0.000 0.988 73 S CB -0.147 63.333 63.200 0.467 0.000 0.838 73 S HN 0.469 nan 8.310 nan 0.000 0.462 74 R N -0.633 119.976 120.500 0.182 0.000 2.081 74 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 74 R C 2.407 178.766 176.300 0.098 0.000 1.131 74 R CA 1.778 57.944 56.100 0.110 0.000 0.960 74 R CB -0.582 29.740 30.300 0.036 0.000 0.856 74 R HN 0.659 nan 8.270 nan 0.000 0.436 75 H N 0.338 119.416 119.070 0.013 0.000 2.357 75 H HA -0.096 4.461 4.556 0.000 0.000 0.301 75 H C 2.133 177.413 175.328 -0.080 0.000 1.082 75 H CA 1.925 57.957 56.048 -0.026 0.000 1.342 75 H CB 0.137 29.882 29.762 -0.029 0.000 1.389 75 H HN 0.160 nan 8.280 nan 0.000 0.511 76 Q N -1.132 118.563 119.800 -0.174 0.000 2.137 76 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 76 Q C 0.923 176.546 176.000 -0.628 0.000 0.960 76 Q CA 1.394 56.913 55.803 -0.473 0.000 0.847 76 Q CB 0.158 28.561 28.738 -0.558 0.000 0.915 76 Q HN 0.536 nan 8.270 nan 0.000 0.448 77 F N -0.828 119.096 119.950 -0.043 0.000 2.717 77 F HA 0.408 4.935 4.527 0.000 0.000 0.297 77 F C 0.724 176.486 175.800 -0.063 0.000 1.113 77 F CA 0.351 58.322 58.000 -0.048 0.000 1.319 77 F CB 1.442 40.423 39.000 -0.031 0.000 1.097 77 F HN 0.123 nan 8.300 nan 0.000 0.595 78 G N 0.728 109.567 108.800 0.066 0.000 2.674 78 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 78 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 78 G C -0.061 174.856 174.900 0.028 0.000 1.195 78 G CA -0.695 44.415 45.100 0.018 0.000 0.776 78 G HN 0.135 nan 8.290 nan 0.000 0.654 79 Q N -0.109 119.691 119.800 0.001 0.000 2.096 79 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 79 Q C 2.002 177.982 176.000 -0.032 0.000 0.982 79 Q CA 1.716 57.510 55.803 -0.016 0.000 0.850 79 Q CB 0.033 28.757 28.738 -0.023 0.000 0.901 79 Q HN 0.632 nan 8.270 nan 0.000 0.422 80 E N -0.026 120.158 120.200 -0.027 0.000 2.442 80 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 80 E C 1.293 177.865 176.600 -0.048 0.000 1.030 80 E CA 0.506 56.883 56.400 -0.038 0.000 0.869 80 E CB 0.331 30.013 29.700 -0.031 0.000 0.857 80 E HN 0.170 nan 8.360 nan 0.000 0.505 81 K N 0.786 121.167 120.400 -0.032 0.000 2.354 81 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 81 K C 0.192 176.732 176.600 -0.099 0.000 1.038 81 K CA -0.086 56.169 56.287 -0.054 0.000 1.052 81 K CB 0.027 32.522 32.500 -0.010 0.000 0.861 81 K HN 0.063 nan 8.250 nan 0.000 0.535 82 D N 1.387 121.757 120.400 -0.049 0.000 2.531 82 D HA -0.075 4.565 4.640 -0.000 0.000 0.239 82 D C 1.210 177.388 176.300 -0.203 0.000 1.144 82 D CA 0.085 54.049 54.000 -0.059 0.000 0.869 82 D CB 1.004 41.812 40.800 0.014 0.000 1.160 82 D HN -0.060 nan 8.370 nan 0.000 0.484 83 V N 1.755 121.430 119.914 -0.399 0.000 3.354 83 V HA 0.089 4.209 4.120 -0.000 0.000 0.258 83 V C 1.668 177.452 176.094 -0.517 0.000 1.159 83 V CA 0.492 62.396 62.300 -0.661 0.000 1.125 83 V CB -0.918 30.117 31.823 -1.314 0.000 0.774 83 V HN 0.456 nan 8.190 nan 0.000 0.464 84 F N 1.996 121.844 119.950 -0.169 0.000 2.118 84 F HA 0.289 4.817 4.527 0.000 0.000 0.293 84 F C 2.779 178.675 175.800 0.160 0.000 1.102 84 F CA 1.779 59.784 58.000 0.009 0.000 1.247 84 F CB -0.987 38.094 39.000 0.136 0.000 1.017 84 F HN 0.203 nan 8.300 nan 0.000 0.475 85 A N 0.466 123.415 122.820 0.214 0.000 1.883 85 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 85 A C -0.203 177.473 177.584 0.154 0.000 1.186 85 A CA 1.805 53.839 52.037 -0.005 0.000 0.624 85 A CB -2.067 16.554 19.000 -0.631 0.000 0.822 85 A HN 0.224 nan 8.150 nan 0.000 0.444 86 P HA -0.166 nan 4.420 nan 0.000 0.216 86 P C 1.666 179.046 177.300 0.133 0.000 1.150 86 P CA 1.582 64.727 63.100 0.076 0.000 0.837 86 P CB -0.037 31.652 31.700 -0.018 0.000 0.786 87 R N -0.842 119.722 120.500 0.107 0.000 2.062 87 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 87 R C 1.982 178.356 176.300 0.125 0.000 1.128 87 R CA 1.523 57.676 56.100 0.088 0.000 0.960 87 R CB -1.643 28.699 30.300 0.070 0.000 0.855 87 R HN 0.048 nan 8.270 nan 0.000 0.432 88 F N 0.592 120.692 119.950 0.250 0.000 2.202 88 F HA -0.154 4.373 4.527 0.000 0.000 0.301 88 F C 2.409 178.340 175.800 0.219 0.000 1.082 88 F CA 1.593 59.754 58.000 0.268 0.000 1.313 88 F CB -0.523 38.696 39.000 0.365 0.000 1.024 88 F HN 0.013 nan 8.300 nan 0.000 0.495 89 S N 0.066 116.031 115.700 0.441 0.000 2.400 89 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 89 S C 1.813 176.509 174.600 0.159 0.000 1.025 89 S CA 1.220 59.579 58.200 0.265 0.000 0.993 89 S CB -0.426 62.952 63.200 0.297 0.000 0.808 89 S HN 0.402 nan 8.310 nan 0.000 0.478 90 N N 2.496 121.287 118.700 0.151 0.000 2.036 90 N HA -0.064 4.676 4.740 -0.000 0.000 0.195 90 N C 0.849 176.418 175.510 0.098 0.000 1.037 90 N CA 1.167 54.276 53.050 0.099 0.000 0.855 90 N CB -0.447 38.083 38.487 0.072 0.000 1.033 90 N HN 0.348 nan 8.380 nan 0.000 0.423 91 N N 0.252 119.030 118.700 0.130 0.000 2.238 91 N HA 0.150 4.890 4.740 -0.000 0.000 0.222 91 N C 1.238 176.844 175.510 0.161 0.000 1.133 91 N CA -0.132 52.996 53.050 0.130 0.000 0.854 91 N CB 0.509 39.075 38.487 0.131 0.000 1.041 91 N HN 0.271 nan 8.380 nan 0.000 0.510 92 I N 0.713 121.377 120.570 0.155 0.000 2.361 92 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 92 I C 1.505 177.744 176.117 0.203 0.000 1.133 92 I CA 0.898 62.306 61.300 0.180 0.000 1.413 92 I CB 0.220 38.220 38.000 0.000 0.000 1.073 92 I HN -0.016 nan 8.210 nan 0.000 0.424 93 I N 0.100 120.741 120.570 0.118 0.000 2.179 93 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 93 I C 2.631 178.854 176.117 0.177 0.000 1.088 93 I CA 1.365 62.739 61.300 0.123 0.000 1.357 93 I CB -1.477 36.569 38.000 0.075 0.000 1.051 93 I HN 0.187 nan 8.210 nan 0.000 0.409 94 S N 0.548 116.336 115.700 0.146 0.000 2.368 94 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 94 S C 2.044 176.728 174.600 0.140 0.000 1.030 94 S CA 1.881 60.158 58.200 0.129 0.000 0.999 94 S CB -0.360 62.902 63.200 0.104 0.000 0.844 94 S HN 0.494 nan 8.310 nan 0.000 0.459 95 T N 1.667 116.325 114.554 0.173 0.000 2.684 95 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 95 T C 1.396 176.110 174.700 0.023 0.000 1.036 95 T CA 1.355 63.531 62.100 0.127 0.000 1.148 95 T CB -0.468 68.518 68.868 0.196 0.000 0.863 95 T HN 0.314 nan 8.240 nan 0.000 0.436 96 F N 1.213 121.154 119.950 -0.016 0.000 2.259 96 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 96 F C 2.710 178.509 175.800 -0.001 0.000 1.088 96 F CA 0.669 58.607 58.000 -0.104 0.000 1.358 96 F CB -0.490 38.467 39.000 -0.072 0.000 1.040 96 F HN 0.145 nan 8.300 nan 0.000 0.505 97 Q N 0.371 120.323 119.800 0.253 0.000 2.112 97 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 97 Q C 1.946 178.015 176.000 0.115 0.000 0.987 97 Q CA 1.845 57.775 55.803 0.210 0.000 0.858 97 Q CB -0.084 28.744 28.738 0.150 0.000 0.905 97 Q HN 0.322 nan 8.270 nan 0.000 0.420 98 N N 0.232 118.957 118.700 0.042 0.000 2.142 98 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 98 N C 1.848 177.310 175.510 -0.081 0.000 1.023 98 N CA 0.972 54.014 53.050 -0.012 0.000 0.852 98 N CB -0.313 38.163 38.487 -0.018 0.000 0.998 98 N HN 0.270 nan 8.380 nan 0.000 0.424 99 L N -0.311 120.787 121.223 -0.208 0.000 2.083 99 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 99 L C 1.585 178.298 176.870 -0.262 0.000 1.083 99 L CA 1.062 55.684 54.840 -0.363 0.000 0.752 99 L CB -0.481 41.121 42.059 -0.761 0.000 0.899 99 L HN 0.147 nan 8.230 nan 0.000 0.433 100 Y N -0.075 120.187 120.300 -0.062 0.000 2.632 100 Y HA -0.043 4.506 4.550 -0.000 0.000 0.301 100 Y C 1.869 177.751 175.900 -0.030 0.000 1.172 100 Y CA 0.384 58.469 58.100 -0.026 0.000 1.328 100 Y CB -0.493 37.982 38.460 0.025 0.000 1.016 100 Y HN 0.071 nan 8.280 nan 0.000 0.529 101 R N -0.060 120.485 120.500 0.076 0.000 2.423 101 R HA 0.117 4.457 4.340 -0.000 0.000 0.248 101 R C 0.501 176.798 176.300 -0.005 0.000 1.019 101 R CA 0.040 56.160 56.100 0.032 0.000 1.119 101 R CB -0.749 29.560 30.300 0.016 0.000 1.176 101 R HN 0.289 nan 8.270 nan 0.000 0.526 102 C N -0.362 118.929 119.300 -0.014 0.000 2.563 102 C HA 0.466 4.926 4.460 -0.000 0.000 0.358 102 C C -2.016 172.958 174.990 -0.026 0.000 1.336 102 C CA -2.299 56.692 59.018 -0.045 0.000 2.454 102 C CB 0.366 28.060 27.740 -0.076 0.000 2.448 102 C HN 0.115 nan 8.230 nan 0.000 0.670 103 P HA 0.211 nan 4.420 nan 0.000 0.267 103 P C 1.053 178.342 177.300 -0.018 0.000 1.200 103 P CA 0.745 63.825 63.100 -0.033 0.000 0.772 103 P CB 0.197 31.868 31.700 -0.049 0.000 0.855 104 G N 2.416 111.210 108.800 -0.010 0.000 2.475 104 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 104 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 104 G C 1.072 175.970 174.900 -0.003 0.000 1.125 104 G CA 0.884 45.983 45.100 -0.002 0.000 0.755 104 G HN 0.671 nan 8.290 nan 0.000 0.565 105 D N 0.252 120.645 120.400 -0.012 0.000 2.348 105 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 105 D C 0.947 177.238 176.300 -0.015 0.000 0.970 105 D CA 0.835 54.827 54.000 -0.012 0.000 0.889 105 D CB -0.274 40.516 40.800 -0.017 0.000 0.912 105 D HN 0.167 nan 8.370 nan 0.000 0.524 106 D N 0.474 120.859 120.400 -0.024 0.000 2.354 106 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 106 D C 1.830 178.117 176.300 -0.023 0.000 1.015 106 D CA 0.173 54.147 54.000 -0.043 0.000 0.867 106 D CB 0.051 40.803 40.800 -0.080 0.000 0.933 106 D HN 0.265 nan 8.370 nan 0.000 0.520 107 K N 0.857 121.269 120.400 0.020 0.000 2.097 107 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 107 K C 1.839 178.483 176.600 0.074 0.000 1.049 107 K CA 1.437 57.773 56.287 0.081 0.000 0.933 107 K CB 0.086 32.641 32.500 0.091 0.000 0.717 107 K HN 0.134 nan 8.250 nan 0.000 0.442 108 S N 0.691 116.414 115.700 0.038 0.000 2.419 108 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 108 S C 1.657 176.274 174.600 0.028 0.000 1.016 108 S CA 0.965 59.185 58.200 0.033 0.000 0.974 108 S CB -0.156 63.056 63.200 0.020 0.000 0.786 108 S HN 0.329 nan 8.310 nan 0.000 0.492 109 K N 0.970 121.379 120.400 0.015 0.000 2.148 109 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 109 K C 2.002 178.598 176.600 -0.006 0.000 1.050 109 K CA 1.327 57.626 56.287 0.020 0.000 0.942 109 K CB -0.408 32.090 32.500 -0.003 0.000 0.724 109 K HN 0.426 nan 8.250 nan 0.000 0.446 110 I N 0.663 121.212 120.570 -0.036 0.000 2.202 110 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 110 I C 2.238 178.358 176.117 0.004 0.000 1.091 110 I CA 0.995 62.258 61.300 -0.062 0.000 1.368 110 I CB -0.319 37.626 38.000 -0.093 0.000 1.058 110 I HN -0.102 nan 8.210 nan 0.000 0.410 111 V N 1.044 121.000 119.914 0.071 0.000 2.392 111 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 111 V C 2.658 178.753 176.094 0.001 0.000 1.059 111 V CA 2.105 64.442 62.300 0.061 0.000 1.051 111 V CB -0.842 31.025 31.823 0.073 0.000 0.658 111 V HN 0.431 nan 8.190 nan 0.000 0.455 112 R N -0.046 120.452 120.500 -0.004 0.000 2.094 112 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 112 R C 2.211 178.466 176.300 -0.074 0.000 1.137 112 R CA 2.223 58.312 56.100 -0.018 0.000 0.943 112 R CB -0.509 29.794 30.300 0.005 0.000 0.850 112 R HN 0.365 nan 8.270 nan 0.000 0.433 113 V N 1.364 121.195 119.914 -0.139 0.000 2.287 113 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 113 V C 2.429 178.204 176.094 -0.532 0.000 1.053 113 V CA 1.926 64.007 62.300 -0.366 0.000 1.027 113 V CB -0.441 31.102 31.823 -0.465 0.000 0.646 113 V HN 0.364 nan 8.190 nan 0.000 0.447 114 L N 0.006 121.024 121.223 -0.341 0.000 2.046 114 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 114 L C 2.499 179.381 176.870 0.020 0.000 1.077 114 L CA 1.506 56.254 54.840 -0.153 0.000 0.747 114 L CB -0.753 41.278 42.059 -0.046 0.000 0.896 114 L HN 0.381 nan 8.230 nan 0.000 0.432 115 N N 0.157 118.858 118.700 0.002 0.000 2.120 115 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 115 N C 1.925 177.483 175.510 0.079 0.000 1.024 115 N CA 1.262 54.339 53.050 0.045 0.000 0.852 115 N CB -0.253 38.249 38.487 0.025 0.000 1.003 115 N HN 0.290 nan 8.380 nan 0.000 0.424 116 L N -0.969 120.287 121.223 0.056 0.000 2.109 116 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 116 L C 2.158 179.191 176.870 0.273 0.000 1.086 116 L CA 0.648 55.557 54.840 0.114 0.000 0.760 116 L CB -0.333 41.767 42.059 0.069 0.000 0.910 116 L HN 0.211 nan 8.230 nan 0.000 0.437 117 W N 0.460 121.823 121.300 0.105 0.000 2.338 117 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 117 W C 2.690 179.276 176.519 0.111 0.000 1.212 117 W CA 1.024 58.453 57.345 0.140 0.000 1.264 117 W CB -0.924 28.678 29.460 0.237 0.000 1.142 117 W HN 0.298 nan 8.180 nan 0.000 0.512 118 Q N 0.523 120.515 119.800 0.321 0.000 2.046 118 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 118 Q C 2.418 178.503 176.000 0.142 0.000 0.975 118 Q CA 1.564 57.486 55.803 0.198 0.000 0.836 118 Q CB -0.347 28.477 28.738 0.142 0.000 0.896 118 Q HN -0.031 nan 8.270 nan 0.000 0.428 119 K N 0.529 121.007 120.400 0.130 0.000 2.063 119 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 119 K C 1.004 177.657 176.600 0.088 0.000 1.048 119 K CA 1.354 57.697 56.287 0.093 0.000 0.928 119 K CB -0.096 32.452 32.500 0.080 0.000 0.713 119 K HN 0.287 nan 8.250 nan 0.000 0.442 120 N N 1.649 120.418 118.700 0.114 0.000 2.322 120 N HA -0.013 4.727 4.740 -0.000 0.000 0.194 120 N C -0.542 175.003 175.510 0.059 0.000 1.126 120 N CA 0.045 53.147 53.050 0.086 0.000 0.845 120 N CB 0.052 38.601 38.487 0.103 0.000 0.976 120 N HN 0.200 nan 8.380 nan 0.000 0.475 121 N N 0.454 119.198 118.700 0.073 0.000 2.727 121 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 121 N C 0.995 176.489 175.510 -0.028 0.000 1.048 121 N CA 0.228 53.303 53.050 0.042 0.000 0.714 121 N CB -1.373 37.128 38.487 0.022 0.000 0.959 121 N HN 0.078 nan 8.380 nan 0.000 0.544 122 V N -1.580 118.304 119.914 -0.049 0.000 2.453 122 V HA -0.042 4.078 4.120 -0.000 0.000 0.247 122 V C 0.924 176.644 176.094 -0.624 0.000 1.048 122 V CA 1.716 63.816 62.300 -0.334 0.000 1.049 122 V CB -0.235 31.322 31.823 -0.443 0.000 0.672 122 V HN 0.273 nan 8.190 nan 0.000 0.457 123 F N -1.124 118.740 119.950 -0.142 0.000 2.593 123 F HA 0.501 5.027 4.527 -0.000 0.000 0.320 123 F C 0.412 176.198 175.800 -0.023 0.000 1.060 123 F CA -1.263 56.678 58.000 -0.099 0.000 0.940 123 F CB 1.228 40.156 39.000 -0.120 0.000 1.268 123 F HN -0.294 nan 8.300 nan 0.000 0.475 124 K N 0.132 120.636 120.400 0.173 0.000 2.319 124 K HA 0.072 4.392 4.320 -0.000 0.000 0.265 124 K C 1.110 177.773 176.600 0.107 0.000 1.000 124 K CA 0.101 56.450 56.287 0.104 0.000 0.943 124 K CB 0.966 33.512 32.500 0.076 0.000 0.950 124 K HN 0.707 nan 8.250 nan 0.000 0.485 125 S N 1.917 117.663 115.700 0.076 0.000 2.402 125 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 125 S C 1.595 176.224 174.600 0.048 0.000 1.030 125 S CA 2.004 60.243 58.200 0.064 0.000 1.003 125 S CB -0.178 63.051 63.200 0.049 0.000 0.813 125 S HN 0.704 nan 8.310 nan 0.000 0.477 126 E N -0.234 119.992 120.200 0.043 0.000 2.418 126 E HA -0.056 4.293 4.350 -0.000 0.000 0.197 126 E C 1.683 178.297 176.600 0.023 0.000 1.026 126 E CA 0.609 57.027 56.400 0.030 0.000 0.862 126 E CB -0.131 29.586 29.700 0.029 0.000 0.799 126 E HN 0.496 nan 8.360 nan 0.000 0.518 127 I N 1.081 121.672 120.570 0.034 0.000 2.512 127 I HA -0.097 4.073 4.170 -0.000 0.000 0.247 127 I C 2.400 178.490 176.117 -0.045 0.000 1.094 127 I CA 0.381 61.678 61.300 -0.005 0.000 1.427 127 I CB -0.579 37.434 38.000 0.022 0.000 1.149 127 I HN 0.153 nan 8.210 nan 0.000 0.438 128 I N 0.999 121.578 120.570 0.015 0.000 2.315 128 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 128 I C 2.576 178.688 176.117 -0.009 0.000 1.117 128 I CA 1.177 62.486 61.300 0.014 0.000 1.404 128 I CB -1.171 36.900 38.000 0.117 0.000 1.071 128 I HN 0.309 nan 8.210 nan 0.000 0.419 129 Q N 0.505 120.309 119.800 0.007 0.000 2.061 129 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 129 Q C -0.068 175.925 176.000 -0.011 0.000 0.984 129 Q CA 1.662 57.467 55.803 0.004 0.000 0.846 129 Q CB -2.041 26.704 28.738 0.012 0.000 0.902 129 Q HN 0.388 nan 8.270 nan 0.000 0.421 130 P HA -0.111 nan 4.420 nan 0.000 0.216 130 P C 1.532 178.816 177.300 -0.027 0.000 1.150 130 P CA 1.018 64.107 63.100 -0.019 0.000 0.837 130 P CB -0.184 31.505 31.700 -0.018 0.000 0.786 131 L N -1.618 119.556 121.223 -0.081 0.000 2.056 131 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 131 L C 2.485 179.363 176.870 0.014 0.000 1.078 131 L CA 1.311 56.079 54.840 -0.121 0.000 0.749 131 L CB -1.017 40.769 42.059 -0.454 0.000 0.901 131 L HN -0.039 nan 8.230 nan 0.000 0.433 132 L N -0.458 120.762 121.223 -0.006 0.000 2.046 132 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 132 L C 2.287 179.153 176.870 -0.007 0.000 1.077 132 L CA 1.044 55.895 54.840 0.019 0.000 0.747 132 L CB -0.638 41.429 42.059 0.014 0.000 0.896 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 D N -0.093 120.298 120.400 -0.015 0.000 2.123 133 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 133 D C 2.310 178.571 176.300 -0.066 0.000 0.992 133 D CA 1.437 55.419 54.000 -0.031 0.000 0.833 133 D CB -0.153 40.636 40.800 -0.019 0.000 0.954 133 D HN 0.304 nan 8.370 nan 0.000 0.455 134 M N 0.479 120.042 119.600 -0.062 0.000 2.117 134 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 134 M C 2.328 178.363 176.300 -0.442 0.000 1.065 134 M CA 1.449 56.658 55.300 -0.152 0.000 1.114 134 M CB -0.195 32.417 32.600 0.020 0.000 1.361 134 M HN -0.012 nan 8.290 nan 0.000 0.408 135 A N 0.513 123.064 122.820 -0.448 0.000 1.883 135 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 135 A C 2.389 179.824 177.584 -0.250 0.000 1.186 135 A CA 2.100 53.849 52.037 -0.479 0.000 0.624 135 A CB -1.100 17.857 19.000 -0.073 0.000 0.822 135 A HN 0.504 nan 8.150 nan 0.000 0.444 136 A N -0.180 122.557 122.820 -0.138 0.000 1.908 136 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 136 A C 2.478 180.004 177.584 -0.096 0.000 1.181 136 A CA 2.291 54.275 52.037 -0.089 0.000 0.627 136 A CB -1.050 17.918 19.000 -0.053 0.000 0.818 136 A HN 1.193 nan 8.150 nan 0.000 0.445 137 A N -0.654 122.097 122.820 -0.115 0.000 2.070 137 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 137 A C 2.115 179.638 177.584 -0.102 0.000 1.159 137 A CA 1.272 53.253 52.037 -0.093 0.000 0.656 137 A CB -0.478 18.472 19.000 -0.083 0.000 0.800 137 A HN 0.496 nan 8.150 nan 0.000 0.453 138 L N -0.597 120.535 121.223 -0.151 0.000 2.005 138 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 138 L C 2.140 178.964 176.870 -0.078 0.000 1.072 138 L CA 1.016 55.779 54.840 -0.128 0.000 0.744 138 L CB -0.857 41.091 42.059 -0.185 0.000 0.895 138 L HN 0.641 nan 8.230 nan 0.000 0.433 139 E N 0.000 120.156 120.200 -0.073 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 139 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440