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 2f4v_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.889 174.900 -0.018 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 N N 0.880 119.571 118.700 -0.016 0.000 2.452 3 N HA 0.484 5.224 4.740 -0.000 0.000 0.296 3 N C -0.658 174.839 175.510 -0.022 0.000 1.304 3 N CA -0.342 52.696 53.050 -0.020 0.000 0.956 3 N CB 0.326 38.806 38.487 -0.012 0.000 1.106 3 N HN -0.102 nan 8.380 nan 0.000 0.555 4 K N -0.406 119.974 120.400 -0.033 0.000 6.650 4 K HA -0.125 4.195 4.320 -0.000 0.000 0.632 4 K C -0.946 175.613 176.600 -0.067 0.000 2.550 4 K CA 0.232 56.499 56.287 -0.033 0.000 1.969 4 K CB -1.217 31.303 32.500 0.033 0.000 2.515 4 K HN 0.697 nan 8.250 nan 0.000 0.176 5 I N -1.246 119.255 120.570 -0.115 0.000 2.676 5 I HA 0.376 4.546 4.170 -0.000 0.000 0.309 5 I C 0.972 177.062 176.117 -0.045 0.000 0.990 5 I CA -0.692 60.547 61.300 -0.103 0.000 1.168 5 I CB 1.098 38.987 38.000 -0.185 0.000 1.343 5 I HN 0.540 nan 8.210 nan 0.000 0.482 6 H N 5.322 124.263 119.070 -0.214 0.000 3.026 6 H HA 0.207 4.763 4.556 0.000 0.000 0.289 6 H C -1.766 173.415 175.328 -0.244 0.000 1.022 6 H CA -1.775 54.037 56.048 -0.392 0.000 1.477 6 H CB 1.019 30.491 29.762 -0.483 0.000 1.510 6 H HN 0.466 nan 8.280 nan 0.000 0.535 7 P HA -0.093 nan 4.420 nan 0.000 0.236 7 P C 1.363 178.778 177.300 0.191 0.000 1.177 7 P CA 0.506 63.741 63.100 0.226 0.000 0.773 7 P CB 0.516 32.340 31.700 0.207 0.000 0.878 8 I N 0.432 121.143 120.570 0.235 0.000 2.141 8 I HA -0.125 4.045 4.170 -0.000 0.000 0.236 8 I C 2.522 178.421 176.117 -0.363 0.000 1.071 8 I CA 1.702 62.939 61.300 -0.105 0.000 1.345 8 I CB -1.124 36.858 38.000 -0.030 0.000 1.066 8 I HN -0.005 nan 8.210 nan 0.000 0.406 9 G N 0.923 109.260 108.800 -0.772 0.000 2.597 9 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.222 9 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.222 9 G C 1.536 176.341 174.900 -0.157 0.000 1.135 9 G CA 1.217 46.032 45.100 -0.474 0.000 0.759 9 G HN 0.351 nan 8.290 nan 0.000 0.595 10 F N 2.536 122.353 119.950 -0.223 0.000 2.039 10 F HA 0.001 4.528 4.527 -0.000 0.000 0.294 10 F C 2.642 178.341 175.800 -0.169 0.000 1.130 10 F CA 1.606 59.514 58.000 -0.155 0.000 1.189 10 F CB -0.435 38.502 39.000 -0.105 0.000 0.983 10 F HN 0.238 nan 8.300 nan 0.000 0.471 11 R N 0.545 120.896 120.500 -0.249 0.000 2.449 11 R HA 0.183 4.523 4.340 -0.000 0.000 0.262 11 R C 1.627 177.710 176.300 -0.361 0.000 1.006 11 R CA 0.091 55.948 56.100 -0.406 0.000 1.104 11 R CB -0.921 29.204 30.300 -0.292 0.000 1.206 11 R HN 0.370 nan 8.270 nan 0.000 0.538 12 L N 1.219 122.192 121.223 -0.417 0.000 2.197 12 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 12 L C 1.942 178.366 176.870 -0.744 0.000 1.095 12 L CA 1.437 55.884 54.840 -0.656 0.000 0.764 12 L CB -0.619 41.000 42.059 -0.734 0.000 0.897 12 L HN 0.504 nan 8.230 nan 0.000 0.436 13 G N -0.003 108.518 108.800 -0.464 0.000 2.572 13 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.144 13 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.144 13 G C 0.771 175.512 174.900 -0.265 0.000 1.747 13 G CA -0.259 44.655 45.100 -0.310 0.000 1.007 13 G HN 0.116 nan 8.290 nan 0.000 0.452 14 I N 1.887 122.335 120.570 -0.204 0.000 3.832 14 I HA 0.158 4.328 4.170 -0.000 0.000 0.324 14 I C 1.082 177.132 176.117 -0.113 0.000 1.447 14 I CA 0.815 62.039 61.300 -0.127 0.000 1.242 14 I CB -1.198 36.749 38.000 -0.090 0.000 1.212 14 I HN 0.510 nan 8.210 nan 0.000 0.415 15 T N -2.103 112.370 114.554 -0.136 0.000 3.207 15 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 15 T C 0.507 175.153 174.700 -0.090 0.000 0.865 15 T CA -0.417 61.629 62.100 -0.090 0.000 0.857 15 T CB 0.527 69.347 68.868 -0.080 0.000 1.240 15 T HN 0.196 nan 8.240 nan 0.000 0.618 16 R N 1.251 121.661 120.500 -0.150 0.000 2.510 16 R HA 0.592 4.932 4.340 -0.000 0.000 0.287 16 R C -2.200 173.958 176.300 -0.238 0.000 1.084 16 R CA -0.176 55.830 56.100 -0.156 0.000 0.934 16 R CB 1.278 31.484 30.300 -0.157 0.000 1.201 16 R HN 0.049 nan 8.270 nan 0.000 0.431 17 D N 1.698 122.014 120.400 -0.140 0.000 2.432 17 D HA 0.314 4.954 4.640 -0.000 0.000 0.258 17 D C 0.002 176.264 176.300 -0.063 0.000 1.146 17 D CA -0.091 53.861 54.000 -0.080 0.000 1.015 17 D CB 0.539 41.384 40.800 0.075 0.000 1.107 17 D HN 0.202 nan 8.370 nan 0.000 0.529 18 W N 0.037 121.305 121.300 -0.054 0.000 1.966 18 W HA 0.124 4.784 4.660 0.000 0.000 0.367 18 W C 1.429 177.913 176.519 -0.058 0.000 1.451 18 W CA -0.169 57.133 57.345 -0.073 0.000 1.538 18 W CB 0.498 29.897 29.460 -0.103 0.000 1.251 18 W HN 0.525 nan 8.180 nan 0.000 0.671 19 E N -0.002 120.319 120.200 0.203 0.000 2.038 19 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 19 E C 0.226 176.881 176.600 0.091 0.000 0.967 19 E CA 0.802 57.271 56.400 0.115 0.000 0.816 19 E CB -0.045 29.704 29.700 0.082 0.000 0.784 19 E HN 0.054 nan 8.360 nan 0.000 0.456 20 S N 1.607 117.311 115.700 0.007 0.000 2.475 20 S HA 0.242 4.712 4.470 -0.000 0.000 0.249 20 S C -0.644 173.677 174.600 -0.466 0.000 1.298 20 S CA -0.498 57.630 58.200 -0.120 0.000 1.125 20 S CB 0.317 63.423 63.200 -0.156 0.000 1.054 20 S HN 0.175 nan 8.310 nan 0.000 0.484 21 R N 1.455 121.842 120.500 -0.189 0.000 2.522 21 R HA 0.349 4.689 4.340 -0.000 0.000 0.290 21 R C -0.630 175.645 176.300 -0.043 0.000 1.216 21 R CA -0.668 55.286 56.100 -0.243 0.000 1.250 21 R CB 0.181 30.433 30.300 -0.081 0.000 1.143 21 R HN 0.377 nan 8.270 nan 0.000 0.553 22 W N 1.865 123.007 121.300 -0.265 0.000 1.763 22 W HA 0.268 4.928 4.660 -0.000 0.000 0.619 22 W C 0.516 176.895 176.519 -0.234 0.000 1.755 22 W CA -0.709 56.436 57.345 -0.333 0.000 1.933 22 W CB -0.707 28.531 29.460 -0.370 0.000 3.002 22 W HN 0.373 nan 8.180 nan 0.000 0.782 23 Y N -2.652 117.766 120.300 0.197 0.000 2.689 23 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 23 Y C 0.324 176.273 175.900 0.081 0.000 1.190 23 Y CA -2.527 55.618 58.100 0.074 0.000 1.063 23 Y CB -0.776 37.705 38.460 0.035 0.000 1.294 23 Y HN 0.648 nan 8.280 nan 0.000 0.466 24 A N 0.655 123.676 122.820 0.334 0.000 2.862 24 A HA 0.255 4.575 4.320 -0.000 0.000 1.025 24 A C 1.199 178.946 177.584 0.273 0.000 2.011 24 A CA 2.454 54.628 52.037 0.228 0.000 3.357 24 A CB -1.628 17.442 19.000 0.116 0.000 1.692 24 A HN 2.519 nan 8.150 nan 0.000 1.013 25 G N -2.955 105.991 108.800 0.243 0.000 2.767 25 G HA2 0.219 4.179 3.960 -0.000 0.000 0.228 25 G HA3 0.219 4.179 3.960 -0.000 0.000 0.228 25 G C 0.243 175.291 174.900 0.245 0.000 1.271 25 G CA 0.730 45.970 45.100 0.234 0.000 1.029 25 G HN 0.707 nan 8.290 nan 0.000 0.543 26 K N 0.888 121.393 120.400 0.174 0.000 2.097 26 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 26 K C 2.307 178.977 176.600 0.116 0.000 1.052 26 K CA 2.290 58.653 56.287 0.125 0.000 0.932 26 K CB -0.111 32.435 32.500 0.076 0.000 0.716 26 K HN 0.612 nan 8.250 nan 0.000 0.455 27 K N -0.824 119.648 120.400 0.120 0.000 2.372 27 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 27 K C 1.412 178.132 176.600 0.201 0.000 1.022 27 K CA 0.262 56.625 56.287 0.127 0.000 1.125 27 K CB 0.666 33.234 32.500 0.113 0.000 0.855 27 K HN 0.054 nan 8.250 nan 0.000 0.524 28 Q N -0.567 119.356 119.800 0.205 0.000 2.580 28 Q HA 0.147 4.487 4.340 -0.000 0.000 0.239 28 Q C 0.978 177.110 176.000 0.220 0.000 0.873 28 Q CA -0.136 55.811 55.803 0.240 0.000 0.951 28 Q CB -0.144 28.674 28.738 0.133 0.000 1.172 28 Q HN 0.261 nan 8.270 nan 0.000 0.616 29 Y N 2.387 122.766 120.300 0.132 0.000 2.150 29 Y HA -0.442 4.108 4.550 -0.000 0.000 0.264 29 Y C 2.306 178.282 175.900 0.126 0.000 1.278 29 Y CA 2.482 60.698 58.100 0.194 0.000 1.089 29 Y CB 0.046 38.585 38.460 0.132 0.000 0.903 29 Y HN 0.091 nan 8.280 nan 0.000 0.513 30 R N -0.822 119.804 120.500 0.211 0.000 2.299 30 R HA -0.083 4.257 4.340 -0.000 0.000 0.197 30 R C 1.154 177.392 176.300 -0.104 0.000 0.971 30 R CA 1.341 57.459 56.100 0.029 0.000 1.030 30 R CB -0.502 29.738 30.300 -0.099 0.000 0.932 30 R HN 0.505 nan 8.270 nan 0.000 0.477 31 H N 0.332 119.475 119.070 0.121 0.000 2.486 31 H HA 0.113 4.669 4.556 -0.000 0.000 0.287 31 H C 1.844 177.204 175.328 0.053 0.000 1.010 31 H CA 0.483 56.571 56.048 0.067 0.000 1.324 31 H CB 0.357 30.137 29.762 0.030 0.000 1.446 31 H HN 0.161 nan 8.280 nan 0.000 0.537 32 L N 0.716 122.034 121.223 0.159 0.000 2.554 32 L HA 0.033 4.373 4.340 -0.000 0.000 0.226 32 L C 1.826 178.842 176.870 0.244 0.000 1.137 32 L CA 0.254 55.100 54.840 0.010 0.000 0.863 32 L CB 0.163 42.047 42.059 -0.292 0.000 0.985 32 L HN 0.150 nan 8.230 nan 0.000 0.451 33 L N -1.350 120.059 121.223 0.309 0.000 2.515 33 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 33 L C 2.053 179.040 176.870 0.195 0.000 1.079 33 L CA 0.174 55.205 54.840 0.319 0.000 0.857 33 L CB 0.335 42.579 42.059 0.308 0.000 1.050 33 L HN 0.172 nan 8.230 nan 0.000 0.476 34 L N 0.025 121.339 121.223 0.152 0.000 2.450 34 L HA -0.209 4.131 4.340 -0.000 0.000 0.224 34 L C 2.037 178.968 176.870 0.101 0.000 1.149 34 L CA 0.659 55.566 54.840 0.112 0.000 0.816 34 L CB 0.031 42.152 42.059 0.103 0.000 0.932 34 L HN 0.303 nan 8.230 nan 0.000 0.449 35 E N 0.389 120.658 120.200 0.115 0.000 1.983 35 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 35 E C 1.481 178.148 176.600 0.111 0.000 0.944 35 E CA 1.759 58.210 56.400 0.085 0.000 0.903 35 E CB -0.128 29.598 29.700 0.043 0.000 0.843 35 E HN 0.334 nan 8.360 nan 0.000 0.542 36 D N -0.138 120.366 120.400 0.173 0.000 2.345 36 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 36 D C 1.929 178.296 176.300 0.111 0.000 1.024 36 D CA 1.782 55.878 54.000 0.160 0.000 0.893 36 D CB -0.391 40.530 40.800 0.203 0.000 0.907 36 D HN 0.132 nan 8.370 nan 0.000 0.452 37 Q N -0.038 119.827 119.800 0.109 0.000 2.002 37 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 37 Q C 2.155 178.194 176.000 0.066 0.000 0.988 37 Q CA 1.386 57.239 55.803 0.083 0.000 0.843 37 Q CB -0.105 28.682 28.738 0.082 0.000 0.908 37 Q HN 0.232 nan 8.270 nan 0.000 0.420 38 R N -0.024 120.513 120.500 0.062 0.000 2.091 38 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 38 R C 2.364 178.689 176.300 0.042 0.000 1.136 38 R CA 1.333 57.461 56.100 0.046 0.000 0.959 38 R CB -0.911 29.413 30.300 0.040 0.000 0.856 38 R HN 0.381 nan 8.270 nan 0.000 0.437 39 I N 0.716 121.315 120.570 0.048 0.000 2.039 39 I HA -0.323 3.847 4.170 -0.000 0.000 0.233 39 I C 2.267 178.411 176.117 0.046 0.000 1.040 39 I CA 1.554 62.881 61.300 0.045 0.000 1.308 39 I CB -0.493 37.541 38.000 0.055 0.000 1.035 39 I HN 0.097 nan 8.210 nan 0.000 0.392 40 R N 1.067 121.602 120.500 0.058 0.000 2.371 40 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 40 R C 2.146 178.472 176.300 0.044 0.000 1.132 40 R CA 0.846 56.979 56.100 0.056 0.000 1.027 40 R CB -0.706 29.634 30.300 0.067 0.000 0.848 40 R HN 0.594 nan 8.270 nan 0.000 0.479 41 G N 0.740 109.564 108.800 0.040 0.000 2.464 41 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 41 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 41 G C 1.263 176.174 174.900 0.018 0.000 1.218 41 G CA 0.359 45.477 45.100 0.030 0.000 0.794 41 G HN 0.150 nan 8.290 nan 0.000 0.542 42 L N -0.342 120.891 121.223 0.017 0.000 2.034 42 L HA 0.184 4.524 4.340 -0.000 0.000 0.203 42 L C 2.707 179.585 176.870 0.014 0.000 1.074 42 L CA 0.208 55.054 54.840 0.011 0.000 0.748 42 L CB -0.508 41.557 42.059 0.010 0.000 0.905 42 L HN 0.153 nan 8.230 nan 0.000 0.439 43 L N 0.097 121.334 121.223 0.023 0.000 2.255 43 L HA -0.437 3.903 4.340 -0.000 0.000 0.236 43 L C 2.073 178.962 176.870 0.033 0.000 1.129 43 L CA 2.110 56.969 54.840 0.031 0.000 0.853 43 L CB -0.331 41.752 42.059 0.041 0.000 0.942 43 L HN 0.392 nan 8.230 nan 0.000 0.451 44 E N -1.411 118.805 120.200 0.027 0.000 2.463 44 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 44 E C 1.537 178.130 176.600 -0.011 0.000 1.083 44 E CA 0.132 56.547 56.400 0.025 0.000 0.872 44 E CB 0.323 30.038 29.700 0.026 0.000 0.966 44 E HN 0.271 nan 8.360 nan 0.000 0.491 45 K N 0.020 120.407 120.400 -0.021 0.000 2.537 45 K HA 0.065 4.385 4.320 -0.000 0.000 0.216 45 K C 0.100 176.684 176.600 -0.027 0.000 1.349 45 K CA 0.011 56.251 56.287 -0.077 0.000 0.841 45 K CB 0.244 32.696 32.500 -0.081 0.000 1.659 45 K HN -0.106 nan 8.250 nan 0.000 0.435 46 E N 1.774 121.973 120.200 -0.002 0.000 2.778 46 E HA -0.028 4.322 4.350 -0.000 0.000 0.318 46 E C -0.223 176.403 176.600 0.043 0.000 1.309 46 E CA 0.043 56.458 56.400 0.024 0.000 1.419 46 E CB -0.025 29.685 29.700 0.016 0.000 1.150 46 E HN 0.096 nan 8.360 nan 0.000 0.492 47 L N 0.789 122.056 121.223 0.073 0.000 4.269 47 L HA 0.023 4.363 4.340 -0.000 0.000 0.423 47 L C 0.376 177.337 176.870 0.151 0.000 1.158 47 L CA 0.003 54.896 54.840 0.088 0.000 1.472 47 L CB -0.587 41.513 42.059 0.067 0.000 1.521 47 L HN 0.275 nan 8.230 nan 0.000 0.603 48 Y N 1.007 121.308 120.300 0.001 0.000 2.029 48 Y HA -0.348 4.202 4.550 -0.000 0.000 0.269 48 Y C 2.250 178.146 175.900 -0.006 0.000 1.201 48 Y CA 2.382 60.480 58.100 -0.004 0.000 1.115 48 Y CB -0.698 37.758 38.460 -0.006 0.000 0.945 48 Y HN 0.295 nan 8.280 nan 0.000 0.497 49 S N -1.106 114.647 115.700 0.087 0.000 2.524 49 S HA 0.245 4.715 4.470 -0.000 0.000 0.216 49 S C 1.825 176.397 174.600 -0.047 0.000 0.987 49 S CA 0.396 58.564 58.200 -0.053 0.000 0.909 49 S CB 0.006 63.200 63.200 -0.011 0.000 0.781 49 S HN 0.498 nan 8.310 nan 0.000 0.521 50 A N 1.093 123.910 122.820 -0.006 0.000 2.220 50 A HA 0.590 4.910 4.320 -0.000 0.000 0.211 50 A C 1.129 178.709 177.584 -0.006 0.000 1.176 50 A CA 0.328 52.360 52.037 -0.008 0.000 0.834 50 A CB -0.521 18.484 19.000 0.007 0.000 0.868 50 A HN 0.763 nan 8.150 nan 0.000 0.488 51 G N 0.069 108.871 108.800 0.003 0.000 3.000 51 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 51 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 51 G C -0.362 174.556 174.900 0.030 0.000 1.114 51 G CA -0.054 45.048 45.100 0.004 0.000 0.902 51 G HN 1.344 nan 8.290 nan 0.000 0.564 52 L N 0.403 121.655 121.223 0.048 0.000 2.337 52 L HA 0.753 5.093 4.340 -0.000 0.000 0.269 52 L C 1.217 178.120 176.870 0.055 0.000 1.018 52 L CA -0.516 54.363 54.840 0.065 0.000 0.876 52 L CB 1.099 43.205 42.059 0.078 0.000 1.236 52 L HN 0.985 nan 8.230 nan 0.000 0.436 53 A N 2.588 125.438 122.820 0.049 0.000 2.259 53 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 53 A C 1.023 178.613 177.584 0.010 0.000 1.178 53 A CA 1.067 53.117 52.037 0.021 0.000 0.734 53 A CB -0.335 18.670 19.000 0.008 0.000 0.774 53 A HN 0.970 nan 8.150 nan 0.000 0.481 54 R N -5.064 115.466 120.500 0.050 0.000 3.974 54 R HA 0.324 4.664 4.340 -0.000 0.000 0.258 54 R C -2.045 174.321 176.300 0.111 0.000 0.895 54 R CA 0.140 56.270 56.100 0.051 0.000 0.725 54 R CB 0.226 30.497 30.300 -0.049 0.000 1.848 54 R HN 0.279 nan 8.270 nan 0.000 0.416 55 V N 2.558 122.550 119.914 0.130 0.000 5.567 55 V HA 0.059 4.179 4.120 -0.000 0.000 0.246 55 V C -1.529 174.641 176.094 0.126 0.000 0.992 55 V CA -0.335 62.045 62.300 0.133 0.000 1.514 55 V CB 0.511 32.395 31.823 0.101 0.000 0.191 55 V HN 0.759 nan 8.190 nan 0.000 0.436 56 D N 2.691 123.185 120.400 0.157 0.000 2.325 56 D HA 0.726 5.366 4.640 -0.000 0.000 0.262 56 D C 0.335 176.710 176.300 0.126 0.000 1.263 56 D CA 0.105 54.187 54.000 0.137 0.000 1.020 56 D CB 1.053 41.947 40.800 0.157 0.000 1.117 56 D HN 0.442 nan 8.370 nan 0.000 0.545 57 I N -1.860 118.790 120.570 0.133 0.000 3.176 57 I HA 0.285 4.455 4.170 -0.000 0.000 0.311 57 I C -1.148 175.063 176.117 0.156 0.000 1.373 57 I CA -0.559 60.830 61.300 0.149 0.000 0.938 57 I CB 2.300 40.432 38.000 0.220 0.000 1.322 57 I HN 0.234 nan 8.210 nan 0.000 0.499 58 E N 0.921 121.194 120.200 0.122 0.000 2.445 58 E HA 0.705 5.055 4.350 -0.000 0.000 0.279 58 E C -1.621 174.930 176.600 -0.082 0.000 1.018 58 E CA -0.809 55.642 56.400 0.085 0.000 0.816 58 E CB 2.585 32.304 29.700 0.030 0.000 1.356 58 E HN 0.333 nan 8.360 nan 0.000 0.462 59 R N 0.054 120.430 120.500 -0.208 0.000 2.668 59 R HA 0.893 5.233 4.340 -0.000 0.000 0.272 59 R C -2.115 173.941 176.300 -0.406 0.000 1.019 59 R CA -0.497 55.361 56.100 -0.403 0.000 0.894 59 R CB 2.306 32.160 30.300 -0.743 0.000 1.228 59 R HN 0.459 nan 8.270 nan 0.000 0.460 60 A N 2.054 124.706 122.820 -0.279 0.000 2.512 60 A HA 0.605 4.925 4.320 -0.000 0.000 0.290 60 A C -0.931 176.628 177.584 -0.041 0.000 1.041 60 A CA -0.105 51.843 52.037 -0.149 0.000 0.911 60 A CB 0.801 19.797 19.000 -0.007 0.000 1.407 60 A HN 1.768 nan 8.150 nan 0.000 0.398 61 A N 3.575 126.401 122.820 0.009 0.000 2.108 61 A HA 0.101 4.421 4.320 -0.000 0.000 0.270 61 A C 0.392 177.946 177.584 -0.049 0.000 1.390 61 A CA 0.814 52.853 52.037 0.004 0.000 0.729 61 A CB -1.813 17.203 19.000 0.027 0.000 1.185 61 A HN 2.058 nan 8.150 nan 0.000 0.318 62 D N -0.287 120.061 120.400 -0.086 0.000 2.720 62 D HA -0.187 4.453 4.640 -0.000 0.000 0.229 62 D C -0.088 176.158 176.300 -0.090 0.000 1.198 62 D CA 1.845 55.786 54.000 -0.099 0.000 0.639 62 D CB -1.100 39.658 40.800 -0.070 0.000 1.003 62 D HN 0.760 nan 8.370 nan 0.000 0.411 63 N N -0.111 118.523 118.700 -0.110 0.000 2.519 63 N HA 0.285 5.025 4.740 -0.000 0.000 0.291 63 N C -0.506 174.938 175.510 -0.110 0.000 1.107 63 N CA -0.352 52.645 53.050 -0.088 0.000 0.904 63 N CB 2.206 40.657 38.487 -0.060 0.000 1.500 63 N HN -0.161 nan 8.380 nan 0.000 0.510 64 V N 0.911 120.771 119.914 -0.090 0.000 3.211 64 V HA 0.749 4.869 4.120 -0.000 0.000 0.319 64 V C 1.030 177.094 176.094 -0.050 0.000 1.096 64 V CA -0.411 61.835 62.300 -0.090 0.000 1.029 64 V CB 1.502 33.279 31.823 -0.078 0.000 1.137 64 V HN 0.736 nan 8.190 nan 0.000 0.453 65 A N 0.061 122.864 122.820 -0.028 0.000 2.080 65 A HA 0.497 4.817 4.320 -0.000 0.000 0.211 65 A C 0.857 178.446 177.584 0.009 0.000 1.708 65 A CA 0.842 52.877 52.037 -0.003 0.000 0.825 65 A CB 0.045 19.054 19.000 0.015 0.000 1.261 65 A HN 1.548 nan 8.150 nan 0.000 0.573 66 V N 0.937 120.869 119.914 0.030 0.000 5.687 66 V HA -0.197 3.923 4.120 -0.000 0.000 0.316 66 V C 0.592 176.707 176.094 0.035 0.000 0.415 66 V CA 0.866 63.188 62.300 0.038 0.000 0.703 66 V CB -3.418 28.419 31.823 0.022 0.000 0.460 66 V HN 0.577 nan 8.190 nan 0.000 1.377 67 T N 0.671 115.252 114.554 0.044 0.000 4.496 67 T HA 0.134 4.484 4.350 -0.000 0.000 0.248 67 T C 0.728 175.434 174.700 0.009 0.000 0.797 67 T CA 0.476 62.588 62.100 0.021 0.000 1.100 67 T CB -0.612 68.286 68.868 0.050 0.000 1.356 67 T HN 0.532 nan 8.240 nan 0.000 0.727 68 V N 2.715 122.637 119.914 0.013 0.000 2.681 68 V HA -0.088 4.032 4.120 -0.000 0.000 0.306 68 V C 0.967 177.064 176.094 0.006 0.000 1.077 68 V CA 0.421 62.745 62.300 0.039 0.000 1.224 68 V CB -0.121 31.720 31.823 0.031 0.000 0.879 68 V HN 0.602 nan 8.190 nan 0.000 0.494 69 H N 4.253 123.340 119.070 0.028 0.000 2.572 69 H HA 0.456 5.012 4.556 -0.000 0.000 0.248 69 H C -0.609 174.731 175.328 0.019 0.000 1.397 69 H CA -0.143 55.919 56.048 0.024 0.000 1.319 69 H CB 1.185 30.965 29.762 0.028 0.000 1.452 69 H HN 0.455 nan 8.280 nan 0.000 0.535 70 V N 1.560 121.526 119.914 0.087 0.000 2.769 70 V HA 0.395 4.515 4.120 -0.000 0.000 0.312 70 V C 1.132 177.256 176.094 0.050 0.000 1.058 70 V CA -0.311 62.027 62.300 0.063 0.000 0.952 70 V CB 1.677 33.519 31.823 0.032 0.000 1.019 70 V HN 0.664 nan 8.190 nan 0.000 0.445 71 A N 2.121 124.962 122.820 0.034 0.000 1.943 71 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 71 A C 1.263 178.849 177.584 0.004 0.000 1.181 71 A CA 0.629 52.678 52.037 0.019 0.000 0.653 71 A CB -0.010 18.993 19.000 0.005 0.000 0.833 71 A HN 0.701 nan 8.150 nan 0.000 0.451 72 K N 0.590 120.989 120.400 -0.001 0.000 2.526 72 K HA 0.236 4.556 4.320 -0.000 0.000 0.214 72 K C -2.127 174.471 176.600 -0.003 0.000 1.088 72 K CA -1.815 54.468 56.287 -0.007 0.000 1.058 72 K CB 1.011 33.502 32.500 -0.015 0.000 1.653 72 K HN 0.185 nan 8.250 nan 0.000 0.521 73 P HA -0.184 nan 4.420 nan 0.000 0.224 73 P C 1.134 178.431 177.300 -0.004 0.000 1.142 73 P CA 0.805 63.902 63.100 -0.005 0.000 0.778 73 P CB 0.294 31.988 31.700 -0.010 0.000 0.764 74 G N 1.408 110.205 108.800 -0.004 0.000 2.941 74 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.206 74 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.206 74 G C 1.488 176.388 174.900 0.000 0.000 1.403 74 G CA 1.708 46.806 45.100 -0.003 0.000 0.805 74 G HN 0.169 nan 8.290 nan 0.000 0.689 75 V N 1.272 121.187 119.914 0.002 0.000 3.140 75 V HA -0.152 3.968 4.120 -0.000 0.000 0.269 75 V C 2.899 178.999 176.094 0.011 0.000 1.149 75 V CA 1.227 63.531 62.300 0.006 0.000 1.162 75 V CB -1.010 30.817 31.823 0.008 0.000 0.756 75 V HN 0.287 nan 8.190 nan 0.000 0.523 76 V N 0.411 120.330 119.914 0.010 0.000 2.231 76 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 76 V C 2.189 178.286 176.094 0.006 0.000 1.058 76 V CA 2.457 64.763 62.300 0.010 0.000 1.022 76 V CB -0.654 31.172 31.823 0.005 0.000 0.640 76 V HN 0.497 nan 8.190 nan 0.000 0.445 77 I N -0.621 119.951 120.570 0.003 0.000 3.226 77 I HA 0.226 4.396 4.170 -0.000 0.000 0.277 77 I C 1.776 177.893 176.117 0.001 0.000 1.243 77 I CA 1.131 62.431 61.300 0.000 0.000 1.459 77 I CB -0.451 37.547 38.000 -0.003 0.000 1.093 77 I HN 0.597 nan 8.210 nan 0.000 0.453 78 G N 2.112 110.913 108.800 0.003 0.000 3.226 78 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.270 78 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.270 78 G C 0.399 175.300 174.900 0.002 0.000 1.592 78 G CA -0.421 44.681 45.100 0.003 0.000 1.055 78 G HN 0.310 nan 8.290 nan 0.000 0.582 79 R N 1.214 121.715 120.500 0.001 0.000 2.513 79 R HA 0.498 4.838 4.340 -0.000 0.000 0.283 79 R C 0.953 177.252 176.300 -0.001 0.000 1.535 79 R CA 0.408 56.509 56.100 0.000 0.000 1.315 79 R CB 0.777 31.078 30.300 0.000 0.000 1.163 79 R HN 2.135 nan 8.270 nan 0.000 0.573 80 G N 0.610 109.409 108.800 -0.002 0.000 2.284 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 80 G C 0.568 175.466 174.900 -0.003 0.000 1.012 80 G CA 0.071 45.170 45.100 -0.002 0.000 0.618 80 G HN 0.985 nan 8.290 nan 0.000 0.521 81 G N -0.416 108.383 108.800 -0.003 0.000 2.507 81 G HA2 0.399 4.359 3.960 -0.000 0.000 0.225 81 G HA3 0.399 4.359 3.960 -0.000 0.000 0.225 81 G C 0.107 175.005 174.900 -0.003 0.000 1.078 81 G CA 0.844 45.942 45.100 -0.003 0.000 0.939 81 G HN 1.440 nan 8.290 nan 0.000 0.538 82 E N -0.906 119.293 120.200 -0.001 0.000 2.539 82 E HA 0.352 4.702 4.350 -0.000 0.000 0.215 82 E C 1.829 178.429 176.600 -0.000 0.000 0.965 82 E CA -0.353 56.047 56.400 -0.001 0.000 1.019 82 E CB 0.503 30.202 29.700 -0.000 0.000 1.059 82 E HN 0.191 nan 8.360 nan 0.000 0.496 83 R N 0.890 121.391 120.500 0.001 0.000 2.342 83 R HA 0.223 4.563 4.340 -0.000 0.000 0.204 83 R C 2.116 178.417 176.300 0.002 0.000 0.882 83 R CA 0.686 56.787 56.100 0.002 0.000 1.041 83 R CB 0.124 30.426 30.300 0.004 0.000 1.188 83 R HN 0.360 nan 8.270 nan 0.000 0.598 84 I N 1.125 121.695 120.570 0.000 0.000 2.300 84 I HA -0.318 3.852 4.170 -0.000 0.000 0.252 84 I C 2.279 178.395 176.117 -0.002 0.000 1.119 84 I CA 1.858 63.157 61.300 -0.001 0.000 1.384 84 I CB -0.126 37.871 38.000 -0.005 0.000 1.062 84 I HN 0.025 nan 8.210 nan 0.000 0.426 85 R N 0.899 121.398 120.500 -0.002 0.000 2.064 85 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 85 R C 2.058 178.357 176.300 -0.001 0.000 1.144 85 R CA 2.325 58.424 56.100 -0.002 0.000 0.932 85 R CB -1.106 29.192 30.300 -0.003 0.000 0.833 85 R HN 0.292 nan 8.270 nan 0.000 0.429 86 V N 0.898 120.812 119.914 0.001 0.000 3.444 86 V HA -0.011 4.109 4.120 -0.000 0.000 0.271 86 V C 1.576 177.672 176.094 0.003 0.000 1.188 86 V CA 1.036 63.337 62.300 0.001 0.000 1.168 86 V CB -0.206 31.618 31.823 0.002 0.000 0.810 86 V HN 0.354 nan 8.190 nan 0.000 0.500 87 L N -1.055 120.171 121.223 0.004 0.000 2.316 87 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 87 L C 2.294 179.166 176.870 0.003 0.000 1.070 87 L CA 0.335 55.178 54.840 0.005 0.000 0.820 87 L CB -0.366 41.698 42.059 0.009 0.000 0.992 87 L HN 0.050 nan 8.230 nan 0.000 0.466 88 R N 0.762 121.263 120.500 0.001 0.000 2.366 88 R HA -0.131 4.209 4.340 -0.000 0.000 0.201 88 R C 1.281 177.579 176.300 -0.003 0.000 1.057 88 R CA 0.645 56.744 56.100 -0.002 0.000 1.086 88 R CB 0.036 30.334 30.300 -0.004 0.000 0.914 88 R HN 0.445 nan 8.270 nan 0.000 0.476 89 E N -0.514 119.685 120.200 -0.002 0.000 2.372 89 E HA -0.008 4.342 4.350 -0.000 0.000 0.201 89 E C 0.870 177.469 176.600 -0.002 0.000 0.938 89 E CA -0.104 56.294 56.400 -0.003 0.000 0.944 89 E CB 0.442 30.141 29.700 -0.002 0.000 0.937 89 E HN 0.292 nan 8.360 nan 0.000 0.495 90 E N 0.837 121.037 120.200 0.000 0.000 2.347 90 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 90 E C 2.203 178.804 176.600 0.001 0.000 1.008 90 E CA 0.600 57.001 56.400 0.002 0.000 0.852 90 E CB 0.203 29.905 29.700 0.004 0.000 0.783 90 E HN 0.389 nan 8.360 nan 0.000 0.505 91 L N -1.323 119.900 121.223 -0.000 0.000 2.168 91 L HA 0.221 4.561 4.340 -0.000 0.000 0.203 91 L C 2.108 178.974 176.870 -0.006 0.000 1.078 91 L CA 1.151 55.990 54.840 -0.001 0.000 0.780 91 L CB -0.110 41.949 42.059 -0.001 0.000 0.939 91 L HN -0.110 nan 8.230 nan 0.000 0.451 92 A N -0.402 122.412 122.820 -0.009 0.000 2.251 92 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 92 A C 2.166 179.744 177.584 -0.011 0.000 1.187 92 A CA 0.181 52.210 52.037 -0.013 0.000 0.823 92 A CB -0.411 18.580 19.000 -0.014 0.000 0.846 92 A HN 0.423 nan 8.150 nan 0.000 0.486 93 K N -0.086 120.310 120.400 -0.007 0.000 2.147 93 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 93 K C 1.281 177.877 176.600 -0.006 0.000 1.049 93 K CA 1.735 58.019 56.287 -0.006 0.000 0.936 93 K CB -0.118 32.380 32.500 -0.003 0.000 0.722 93 K HN 0.611 nan 8.250 nan 0.000 0.446 94 L N -2.561 118.659 121.223 -0.006 0.000 2.642 94 L HA 0.236 4.576 4.340 -0.000 0.000 0.233 94 L C 0.047 176.910 176.870 -0.011 0.000 1.077 94 L CA -0.310 54.527 54.840 -0.005 0.000 0.879 94 L CB 0.684 42.744 42.059 0.002 0.000 1.151 94 L HN -0.184 nan 8.230 nan 0.000 0.495 95 T N -1.628 112.916 114.554 -0.017 0.000 3.170 95 T HA 0.623 4.973 4.350 -0.000 0.000 0.315 95 T C 0.664 175.344 174.700 -0.032 0.000 0.967 95 T CA -0.266 61.817 62.100 -0.028 0.000 1.024 95 T CB 1.425 70.273 68.868 -0.034 0.000 1.018 95 T HN 0.168 nan 8.240 nan 0.000 0.449 96 G N 2.321 111.100 108.800 -0.035 0.000 2.800 96 G HA2 0.017 3.977 3.960 -0.000 0.000 0.190 96 G HA3 0.017 3.977 3.960 -0.000 0.000 0.190 96 G C 0.434 175.310 174.900 -0.040 0.000 1.468 96 G CA 0.533 45.613 45.100 -0.033 0.000 0.840 96 G HN 0.954 nan 8.290 nan 0.000 0.588 97 K N -0.321 120.052 120.400 -0.046 0.000 3.209 97 K HA -0.229 4.091 4.320 -0.000 0.000 0.289 97 K C 0.388 176.957 176.600 -0.052 0.000 1.191 97 K CA 0.602 56.854 56.287 -0.057 0.000 0.851 97 K CB -1.838 30.615 32.500 -0.077 0.000 1.242 97 K HN 0.620 nan 8.250 nan 0.000 0.480 98 N N 0.673 119.350 118.700 -0.039 0.000 2.767 98 N HA -0.203 4.537 4.740 -0.000 0.000 0.304 98 N C -0.820 174.668 175.510 -0.037 0.000 1.141 98 N CA 1.159 54.190 53.050 -0.033 0.000 0.772 98 N CB 0.003 38.473 38.487 -0.028 0.000 0.993 98 N HN 0.265 nan 8.380 nan 0.000 0.579 99 V N 3.436 123.330 119.914 -0.033 0.000 2.311 99 V HA 0.636 4.756 4.120 -0.000 0.000 0.275 99 V C 1.013 177.092 176.094 -0.024 0.000 1.022 99 V CA 0.113 62.392 62.300 -0.034 0.000 0.830 99 V CB 0.647 32.449 31.823 -0.035 0.000 1.012 99 V HN 0.632 nan 8.190 nan 0.000 0.452 100 A N 6.445 129.251 122.820 -0.024 0.000 2.227 100 A HA 0.674 4.994 4.320 -0.000 0.000 0.279 100 A C -0.003 177.574 177.584 -0.012 0.000 1.367 100 A CA 0.468 52.494 52.037 -0.017 0.000 0.824 100 A CB 0.186 19.176 19.000 -0.017 0.000 1.214 100 A HN 1.124 nan 8.150 nan 0.000 0.514 101 L N -3.074 118.143 121.223 -0.010 0.000 2.910 101 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 101 L C -0.882 175.980 176.870 -0.014 0.000 1.056 101 L CA -0.662 54.173 54.840 -0.008 0.000 1.006 101 L CB 1.730 43.785 42.059 -0.007 0.000 1.589 101 L HN 0.877 nan 8.230 nan 0.000 0.365 102 N N -1.347 117.341 118.700 -0.021 0.000 3.465 102 N HA 0.567 5.307 4.740 -0.000 0.000 0.244 102 N C -2.143 173.337 175.510 -0.050 0.000 1.454 102 N CA -0.248 52.780 53.050 -0.037 0.000 0.865 102 N CB 2.286 40.743 38.487 -0.049 0.000 1.439 102 N HN 0.224 nan 8.380 nan 0.000 0.480 103 V N 1.474 121.346 119.914 -0.069 0.000 2.668 103 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 103 V C -0.688 175.325 176.094 -0.135 0.000 1.071 103 V CA -0.644 61.598 62.300 -0.097 0.000 0.894 103 V CB 1.958 33.748 31.823 -0.055 0.000 1.008 103 V HN 0.475 nan 8.190 nan 0.000 0.425 104 Q N 2.432 122.080 119.800 -0.254 0.000 2.282 104 Q HA 0.446 4.786 4.340 -0.000 0.000 0.260 104 Q C -0.285 175.626 176.000 -0.148 0.000 0.964 104 Q CA -0.495 55.163 55.803 -0.241 0.000 0.880 104 Q CB 2.597 31.102 28.738 -0.388 0.000 1.286 104 Q HN 0.778 nan 8.270 nan 0.000 0.445 105 E N 0.800 120.973 120.200 -0.046 0.000 2.418 105 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 105 E C -0.898 175.737 176.600 0.058 0.000 1.070 105 E CA -0.052 56.349 56.400 0.003 0.000 0.931 105 E CB 0.983 30.686 29.700 0.004 0.000 0.954 105 E HN 0.219 nan 8.360 nan 0.000 0.439 106 V N 3.876 123.823 119.914 0.055 0.000 2.370 106 V HA 0.045 4.165 4.120 -0.000 0.000 0.283 106 V C -0.019 176.094 176.094 0.031 0.000 1.023 106 V CA -0.495 61.844 62.300 0.065 0.000 0.857 106 V CB 1.541 33.402 31.823 0.062 0.000 0.985 106 V HN 0.596 nan 8.190 nan 0.000 0.443 107 Q N 4.599 124.416 119.800 0.028 0.000 3.247 107 Q HA 0.195 4.535 4.340 -0.000 0.000 0.326 107 Q C 0.196 176.196 176.000 0.001 0.000 1.402 107 Q CA -0.046 55.765 55.803 0.013 0.000 0.994 107 Q CB -0.279 28.468 28.738 0.015 0.000 1.647 107 Q HN 0.942 nan 8.270 nan 0.000 0.523 108 N N 0.113 118.811 118.700 -0.003 0.000 4.125 108 N HA -0.109 4.631 4.740 -0.000 0.000 0.300 108 N C -2.323 173.178 175.510 -0.014 0.000 2.192 108 N CA 0.021 53.064 53.050 -0.012 0.000 2.752 108 N CB -0.089 38.388 38.487 -0.016 0.000 0.379 108 N HN 0.086 nan 8.380 nan 0.000 0.588 109 P HA -0.052 nan 4.420 nan 0.000 0.239 109 P C 0.218 177.500 177.300 -0.030 0.000 1.184 109 P CA 0.797 63.883 63.100 -0.023 0.000 0.760 109 P CB 0.175 31.856 31.700 -0.032 0.000 0.884 110 N N -0.115 118.566 118.700 -0.031 0.000 2.387 110 N HA 0.061 4.801 4.740 -0.000 0.000 0.176 110 N C 1.336 176.826 175.510 -0.033 0.000 1.022 110 N CA 0.499 53.527 53.050 -0.037 0.000 0.883 110 N CB -0.600 37.864 38.487 -0.038 0.000 1.019 110 N HN 0.169 nan 8.380 nan 0.000 0.435 111 L N 0.096 121.302 121.223 -0.029 0.000 2.801 111 L HA 0.162 4.502 4.340 -0.000 0.000 0.250 111 L C 0.076 176.934 176.870 -0.021 0.000 1.222 111 L CA 0.174 54.998 54.840 -0.027 0.000 1.054 111 L CB -0.256 41.785 42.059 -0.031 0.000 1.330 111 L HN -0.114 nan 8.230 nan 0.000 0.426 112 S N -1.103 114.582 115.700 -0.024 0.000 2.680 112 S HA 0.523 4.993 4.470 -0.000 0.000 0.262 112 S C 0.677 175.257 174.600 -0.034 0.000 1.138 112 S CA -0.261 57.924 58.200 -0.024 0.000 1.072 112 S CB 1.446 64.633 63.200 -0.022 0.000 1.097 112 S HN 0.240 nan 8.310 nan 0.000 0.468 113 A N 6.023 128.819 122.820 -0.039 0.000 1.898 113 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 113 A C -0.893 176.641 177.584 -0.084 0.000 1.181 113 A CA 1.221 53.217 52.037 -0.068 0.000 0.620 113 A CB -1.459 17.480 19.000 -0.102 0.000 0.819 113 A HN 0.605 nan 8.150 nan 0.000 0.442 114 P HA -0.117 nan 4.420 nan 0.000 0.223 114 P C 0.908 178.163 177.300 -0.075 0.000 1.144 114 P CA 0.933 63.992 63.100 -0.068 0.000 0.783 114 P CB -0.080 31.610 31.700 -0.017 0.000 0.771 115 L N -2.762 118.422 121.223 -0.066 0.000 2.200 115 L HA -0.007 4.333 4.340 -0.000 0.000 0.200 115 L C 2.372 179.189 176.870 -0.089 0.000 1.072 115 L CA 0.638 55.434 54.840 -0.073 0.000 0.787 115 L CB -1.732 40.292 42.059 -0.058 0.000 0.957 115 L HN -0.264 nan 8.230 nan 0.000 0.459 116 V N 1.216 121.082 119.914 -0.081 0.000 2.236 116 V HA -0.431 3.689 4.120 -0.000 0.000 0.255 116 V C 2.909 178.946 176.094 -0.095 0.000 1.068 116 V CA 2.349 64.599 62.300 -0.082 0.000 1.044 116 V CB -1.444 30.337 31.823 -0.069 0.000 0.653 116 V HN 0.533 nan 8.190 nan 0.000 0.448 117 A N -0.987 121.769 122.820 -0.106 0.000 1.849 117 A HA -0.392 3.928 4.320 -0.000 0.000 0.217 117 A C 2.261 179.768 177.584 -0.129 0.000 1.202 117 A CA 2.631 54.594 52.037 -0.123 0.000 0.629 117 A CB -0.887 18.010 19.000 -0.171 0.000 0.834 117 A HN 0.632 nan 8.150 nan 0.000 0.447 118 Q N -0.897 118.823 119.800 -0.133 0.000 2.197 118 Q HA -0.310 4.030 4.340 -0.000 0.000 0.211 118 Q C 2.276 178.207 176.000 -0.114 0.000 0.993 118 Q CA 2.407 58.138 55.803 -0.120 0.000 0.883 118 Q CB -0.117 28.564 28.738 -0.096 0.000 0.916 118 Q HN 0.698 nan 8.270 nan 0.000 0.418 119 R N -1.001 119.426 120.500 -0.122 0.000 2.080 119 R HA -0.039 4.301 4.340 -0.000 0.000 0.222 119 R C 2.120 178.343 176.300 -0.129 0.000 1.107 119 R CA 1.004 57.023 56.100 -0.135 0.000 0.980 119 R CB -0.036 30.175 30.300 -0.148 0.000 0.879 119 R HN 0.136 nan 8.270 nan 0.000 0.439 120 V N 1.717 121.562 119.914 -0.115 0.000 2.453 120 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 120 V C 2.374 178.432 176.094 -0.059 0.000 1.068 120 V CA 1.863 64.108 62.300 -0.091 0.000 1.070 120 V CB -0.826 30.955 31.823 -0.069 0.000 0.664 120 V HN 0.557 nan 8.190 nan 0.000 0.461 121 A N -0.198 122.581 122.820 -0.068 0.000 1.821 121 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 121 A C 2.245 179.814 177.584 -0.026 0.000 1.216 121 A CA 1.923 53.933 52.037 -0.045 0.000 0.615 121 A CB -0.794 18.162 19.000 -0.073 0.000 0.862 121 A HN 0.534 nan 8.150 nan 0.000 0.450 122 E N -0.599 119.574 120.200 -0.044 0.000 2.086 122 E HA -0.333 4.017 4.350 -0.000 0.000 0.205 122 E C 2.258 178.855 176.600 -0.006 0.000 1.027 122 E CA 1.982 58.364 56.400 -0.030 0.000 0.830 122 E CB -0.251 29.402 29.700 -0.079 0.000 0.751 122 E HN 0.681 nan 8.360 nan 0.000 0.456 123 Q N -0.120 119.647 119.800 -0.054 0.000 2.047 123 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 123 Q C 2.410 178.474 176.000 0.106 0.000 1.005 123 Q CA 2.067 57.852 55.803 -0.030 0.000 0.866 123 Q CB -0.357 28.247 28.738 -0.223 0.000 0.938 123 Q HN 0.437 nan 8.270 nan 0.000 0.414 124 I N 0.487 121.097 120.570 0.068 0.000 2.454 124 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 124 I C 2.157 178.325 176.117 0.085 0.000 1.156 124 I CA 1.010 62.371 61.300 0.102 0.000 1.433 124 I CB -0.057 37.998 38.000 0.091 0.000 1.082 124 I HN 0.254 nan 8.210 nan 0.000 0.432 125 E N 0.011 120.243 120.200 0.053 0.000 2.107 125 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 125 E C 2.271 178.882 176.600 0.019 0.000 0.982 125 E CA 0.731 57.145 56.400 0.023 0.000 0.809 125 E CB 0.131 29.847 29.700 0.026 0.000 0.756 125 E HN 0.315 nan 8.360 nan 0.000 0.459 126 R N -0.434 120.103 120.500 0.060 0.000 2.080 126 R HA 0.129 4.469 4.340 -0.000 0.000 0.222 126 R C 0.803 177.137 176.300 0.058 0.000 1.107 126 R CA 1.005 57.142 56.100 0.061 0.000 0.980 126 R CB 0.357 30.717 30.300 0.101 0.000 0.879 126 R HN -0.077 nan 8.270 nan 0.000 0.439 127 R N -3.162 117.401 120.500 0.105 0.000 2.170 127 R HA -0.095 4.245 4.340 -0.000 0.000 0.476 127 R C -0.795 175.572 176.300 0.112 0.000 0.482 127 R CA -0.153 56.005 56.100 0.098 0.000 1.310 127 R CB -1.625 28.705 30.300 0.049 0.000 2.030 127 R HN 0.049 nan 8.270 nan 0.000 0.314 128 F N 1.787 121.748 119.950 0.018 0.000 2.684 128 F HA -0.036 4.491 4.527 0.000 0.000 0.334 128 F C 1.482 177.297 175.800 0.025 0.000 1.170 128 F CA 1.157 59.166 58.000 0.015 0.000 1.376 128 F CB 0.408 39.412 39.000 0.006 0.000 1.056 128 F HN 0.204 nan 8.300 nan 0.000 0.632 129 A N 3.458 126.484 122.820 0.344 0.000 2.522 129 A HA 0.289 4.609 4.320 -0.000 0.000 0.256 129 A C 1.025 178.709 177.584 0.167 0.000 1.086 129 A CA -0.029 52.123 52.037 0.193 0.000 0.763 129 A CB -0.283 18.817 19.000 0.167 0.000 1.024 129 A HN 0.867 nan 8.150 nan 0.000 0.502 130 V N 2.857 122.845 119.914 0.123 0.000 2.255 130 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 130 V C 2.330 178.474 176.094 0.084 0.000 1.051 130 V CA 2.329 64.692 62.300 0.106 0.000 1.018 130 V CB -1.278 30.599 31.823 0.091 0.000 0.641 130 V HN 0.963 nan 8.190 nan 0.000 0.445 131 R N 0.759 121.303 120.500 0.073 0.000 2.089 131 R HA -0.051 4.289 4.340 -0.000 0.000 0.222 131 R C 2.338 178.672 176.300 0.055 0.000 1.151 131 R CA 1.898 58.034 56.100 0.061 0.000 0.908 131 R CB -0.800 29.533 30.300 0.055 0.000 0.813 131 R HN 0.485 nan 8.270 nan 0.000 0.440 132 R N -0.857 119.682 120.500 0.066 0.000 2.463 132 R HA -0.392 3.948 4.340 -0.000 0.000 0.244 132 R C 1.911 178.229 176.300 0.029 0.000 0.974 132 R CA 3.140 59.281 56.100 0.069 0.000 0.280 132 R CB -1.527 28.856 30.300 0.138 0.000 0.621 132 R HN 0.497 nan 8.270 nan 0.000 0.235 133 A N -0.242 122.586 122.820 0.013 0.000 1.903 133 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 133 A C 2.262 179.817 177.584 -0.048 0.000 1.191 133 A CA 2.376 54.380 52.037 -0.055 0.000 0.638 133 A CB -0.757 18.179 19.000 -0.106 0.000 0.823 133 A HN 0.507 nan 8.150 nan 0.000 0.451 134 I N -0.449 120.104 120.570 -0.028 0.000 2.113 134 I HA -0.372 3.798 4.170 -0.000 0.000 0.242 134 I C 2.452 178.535 176.117 -0.057 0.000 1.057 134 I CA 2.349 63.626 61.300 -0.038 0.000 1.314 134 I CB -0.330 37.660 38.000 -0.016 0.000 1.022 134 I HN 0.241 nan 8.210 nan 0.000 0.408 135 K N -0.018 120.358 120.400 -0.040 0.000 2.009 135 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 135 K C 2.215 178.786 176.600 -0.048 0.000 1.049 135 K CA 1.607 57.867 56.287 -0.046 0.000 0.929 135 K CB -0.223 32.264 32.500 -0.021 0.000 0.714 135 K HN 0.381 nan 8.250 nan 0.000 0.440 136 Q N -0.594 119.182 119.800 -0.041 0.000 2.079 136 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 136 Q C 2.202 178.166 176.000 -0.060 0.000 0.974 136 Q CA 1.329 57.105 55.803 -0.045 0.000 0.840 136 Q CB -0.155 28.555 28.738 -0.047 0.000 0.898 136 Q HN 0.372 nan 8.270 nan 0.000 0.430 137 A N 0.445 123.223 122.820 -0.071 0.000 1.908 137 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 137 A C 2.339 179.883 177.584 -0.065 0.000 1.181 137 A CA 1.503 53.495 52.037 -0.074 0.000 0.627 137 A CB -0.850 18.103 19.000 -0.078 0.000 0.818 137 A HN 0.219 nan 8.150 nan 0.000 0.445 138 V N -0.102 119.770 119.914 -0.069 0.000 2.255 138 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 138 V C 2.803 178.862 176.094 -0.058 0.000 1.051 138 V CA 2.199 64.457 62.300 -0.071 0.000 1.018 138 V CB -0.737 31.027 31.823 -0.098 0.000 0.641 138 V HN 0.572 nan 8.190 nan 0.000 0.445 139 Q N -0.190 119.577 119.800 -0.055 0.000 1.985 139 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 139 Q C 2.450 178.425 176.000 -0.042 0.000 0.996 139 Q CA 1.944 57.720 55.803 -0.044 0.000 0.851 139 Q CB -0.470 28.245 28.738 -0.038 0.000 0.921 139 Q HN 0.567 nan 8.270 nan 0.000 0.418 140 R N -0.414 120.059 120.500 -0.045 0.000 2.190 140 R HA -0.203 4.137 4.340 -0.000 0.000 0.255 140 R C 2.245 178.519 176.300 -0.043 0.000 1.143 140 R CA 1.996 58.069 56.100 -0.046 0.000 0.965 140 R CB -0.573 29.694 30.300 -0.055 0.000 0.889 140 R HN 0.151 nan 8.270 nan 0.000 0.448 141 V N -0.035 119.852 119.914 -0.045 0.000 2.951 141 V HA -0.109 4.011 4.120 -0.000 0.000 0.255 141 V C 1.824 177.894 176.094 -0.039 0.000 1.088 141 V CA 0.989 63.264 62.300 -0.040 0.000 1.109 141 V CB -0.127 31.675 31.823 -0.036 0.000 0.724 141 V HN 0.234 nan 8.190 nan 0.000 0.471 142 M N -0.498 119.079 119.600 -0.040 0.000 2.541 142 M HA 0.100 4.580 4.480 -0.000 0.000 0.252 142 M C 1.672 177.950 176.300 -0.037 0.000 1.125 142 M CA 1.174 56.451 55.300 -0.039 0.000 1.091 142 M CB -0.225 32.352 32.600 -0.038 0.000 1.420 142 M HN 0.313 nan 8.290 nan 0.000 0.486 143 E N -0.610 119.569 120.200 -0.036 0.000 2.024 143 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 143 E C 0.269 176.849 176.600 -0.032 0.000 0.974 143 E CA 0.826 57.207 56.400 -0.032 0.000 0.810 143 E CB 0.087 29.769 29.700 -0.030 0.000 0.775 143 E HN 0.446 nan 8.360 nan 0.000 0.453 144 S N 0.719 116.398 115.700 -0.034 0.000 3.355 144 S HA 0.279 4.749 4.470 -0.000 0.000 0.293 144 S C 0.896 175.473 174.600 -0.038 0.000 1.197 144 S CA 0.000 58.180 58.200 -0.033 0.000 1.117 144 S CB -0.400 62.781 63.200 -0.032 0.000 1.587 144 S HN 0.579 nan 8.310 nan 0.000 0.536 145 G N 3.094 111.870 108.800 -0.039 0.000 2.677 145 G HA2 0.010 3.970 3.960 -0.000 0.000 0.321 145 G HA3 0.010 3.970 3.960 -0.000 0.000 0.321 145 G C 0.400 175.263 174.900 -0.062 0.000 1.181 145 G CA 0.827 45.898 45.100 -0.049 0.000 0.965 145 G HN 2.396 nan 8.290 nan 0.000 0.548 146 A N -1.763 121.010 122.820 -0.079 0.000 4.207 146 A HA 0.121 4.441 4.320 -0.000 0.000 0.604 146 A C 0.900 178.394 177.584 -0.150 0.000 0.810 146 A CA 2.236 54.210 52.037 -0.105 0.000 0.449 146 A CB -0.993 17.965 19.000 -0.070 0.000 3.445 146 A HN 1.789 nan 8.150 nan 0.000 0.518 147 K N -0.352 119.905 120.400 -0.238 0.000 2.529 147 K HA 0.381 4.701 4.320 -0.000 0.000 0.215 147 K C 0.543 177.069 176.600 -0.123 0.000 1.286 147 K CA 0.948 57.076 56.287 -0.264 0.000 0.997 147 K CB 1.007 33.191 32.500 -0.526 0.000 1.063 147 K HN 1.936 nan 8.250 nan 0.000 0.590 148 G N 0.394 109.161 108.800 -0.055 0.000 2.702 148 G HA2 0.648 4.608 3.960 -0.000 0.000 0.296 148 G HA3 0.648 4.608 3.960 -0.000 0.000 0.296 148 G C -1.899 173.076 174.900 0.125 0.000 1.463 148 G CA -0.246 44.950 45.100 0.160 0.000 0.890 148 G HN 0.134 nan 8.290 nan 0.000 0.534 149 A N 0.900 123.771 122.820 0.085 0.000 2.605 149 A HA 0.954 5.274 4.320 -0.000 0.000 0.294 149 A C -0.954 176.620 177.584 -0.016 0.000 1.062 149 A CA -0.490 51.574 52.037 0.044 0.000 0.682 149 A CB 2.379 21.378 19.000 -0.001 0.000 1.278 149 A HN 1.315 nan 8.150 nan 0.000 0.410 150 K N 0.511 120.898 120.400 -0.021 0.000 2.625 150 K HA 0.638 4.958 4.320 -0.000 0.000 0.284 150 K C -2.232 174.321 176.600 -0.078 0.000 0.984 150 K CA -0.484 55.716 56.287 -0.144 0.000 0.865 150 K CB 1.962 34.305 32.500 -0.262 0.000 1.468 150 K HN 0.873 nan 8.250 nan 0.000 0.407 151 V N 2.778 122.602 119.914 -0.151 0.000 2.925 151 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 151 V C -0.775 175.293 176.094 -0.044 0.000 1.104 151 V CA -0.839 61.432 62.300 -0.048 0.000 0.954 151 V CB 2.025 33.821 31.823 -0.045 0.000 1.022 151 V HN 0.698 nan 8.190 nan 0.000 0.427 152 I N 2.994 123.607 120.570 0.072 0.000 2.500 152 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 152 I C -1.006 175.199 176.117 0.147 0.000 1.063 152 I CA -0.697 60.687 61.300 0.140 0.000 1.062 152 I CB 2.220 40.339 38.000 0.199 0.000 1.223 152 I HN 0.298 nan 8.210 nan 0.000 0.435 153 V N 5.144 125.138 119.914 0.133 0.000 2.311 153 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 153 V C 0.369 176.539 176.094 0.127 0.000 1.022 153 V CA -0.378 61.997 62.300 0.125 0.000 0.830 153 V CB 1.223 33.104 31.823 0.096 0.000 1.012 153 V HN 0.797 nan 8.190 nan 0.000 0.452 154 S N 4.300 120.081 115.700 0.135 0.000 2.616 154 S HA 0.936 5.406 4.470 -0.000 0.000 0.277 154 S C 0.165 174.826 174.600 0.102 0.000 1.234 154 S CA 0.549 58.813 58.200 0.107 0.000 1.028 154 S CB 1.560 64.819 63.200 0.098 0.000 0.988 154 S HN 1.805 nan 8.310 nan 0.000 0.522 155 G N 2.261 111.104 108.800 0.072 0.000 2.334 155 G HA2 0.007 3.967 3.960 -0.000 0.000 0.315 155 G HA3 0.007 3.967 3.960 -0.000 0.000 0.315 155 G C -0.694 174.219 174.900 0.021 0.000 1.284 155 G CA -0.917 44.223 45.100 0.067 0.000 0.985 155 G HN 0.746 nan 8.290 nan 0.000 0.504 156 R N 0.135 120.633 120.500 -0.004 0.000 5.015 156 R HA 0.137 4.476 4.340 -0.000 0.000 0.181 156 R C 0.974 177.113 176.300 -0.268 0.000 2.160 156 R CA -0.261 55.758 56.100 -0.135 0.000 1.752 156 R CB -1.107 29.088 30.300 -0.174 0.000 1.324 156 R HN 0.453 nan 8.270 nan 0.000 0.820 157 I N 0.806 121.304 120.570 -0.119 0.000 3.076 157 I HA -0.232 3.938 4.170 -0.000 0.000 0.321 157 I C 1.255 177.275 176.117 -0.162 0.000 1.216 157 I CA 1.614 62.867 61.300 -0.079 0.000 1.460 157 I CB 0.436 38.425 38.000 -0.018 0.000 1.313 157 I HN 0.744 nan 8.210 nan 0.000 0.546 158 G N 5.066 113.816 108.800 -0.084 0.000 2.416 158 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.301 158 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.301 158 G C 1.064 175.848 174.900 -0.193 0.000 0.985 158 G CA 0.679 45.753 45.100 -0.044 0.000 0.934 158 G HN 1.905 nan 8.290 nan 0.000 0.513 159 G N -1.988 106.412 108.800 -0.666 0.000 2.184 159 G HA2 0.111 4.071 3.960 -0.000 0.000 0.264 159 G HA3 0.111 4.071 3.960 -0.000 0.000 0.264 159 G C 0.894 175.578 174.900 -0.360 0.000 0.975 159 G CA 1.263 45.909 45.100 -0.757 0.000 0.642 159 G HN 2.309 nan 8.290 nan 0.000 0.536 160 A N 0.249 122.914 122.820 -0.259 0.000 2.462 160 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 160 A C 1.357 178.869 177.584 -0.119 0.000 1.076 160 A CA 0.934 52.891 52.037 -0.134 0.000 0.773 160 A CB 0.275 19.219 19.000 -0.092 0.000 1.010 160 A HN 0.388 nan 8.150 nan 0.000 0.493 161 E N 0.305 120.464 120.200 -0.069 0.000 2.114 161 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 161 E C 0.678 177.252 176.600 -0.045 0.000 1.008 161 E CA 1.665 58.037 56.400 -0.047 0.000 0.810 161 E CB 0.087 29.771 29.700 -0.026 0.000 0.739 161 E HN 0.744 nan 8.360 nan 0.000 0.456 162 Q N 0.398 120.171 119.800 -0.044 0.000 2.360 162 Q HA 0.351 4.691 4.340 -0.000 0.000 0.254 162 Q C -1.301 174.674 176.000 -0.041 0.000 0.975 162 Q CA -0.245 55.537 55.803 -0.035 0.000 0.912 162 Q CB 1.410 30.132 28.738 -0.026 0.000 1.212 162 Q HN 0.059 nan 8.270 nan 0.000 0.452 163 A N 5.569 128.368 122.820 -0.035 0.000 2.347 163 A HA 0.535 4.855 4.320 -0.000 0.000 0.287 163 A C -0.382 177.193 177.584 -0.015 0.000 1.199 163 A CA -0.503 51.515 52.037 -0.031 0.000 0.851 163 A CB 0.171 19.160 19.000 -0.019 0.000 1.118 163 A HN 0.907 nan 8.150 nan 0.000 0.525 164 R N 1.359 121.852 120.500 -0.012 0.000 2.867 164 R HA 0.795 5.135 4.340 -0.000 0.000 0.227 164 R C -0.719 175.591 176.300 0.017 0.000 1.372 164 R CA -0.788 55.311 56.100 -0.002 0.000 1.083 164 R CB 0.575 30.873 30.300 -0.003 0.000 1.596 164 R HN 0.466 nan 8.270 nan 0.000 0.522 165 T N 0.466 115.033 114.554 0.022 0.000 2.863 165 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 165 T C -0.862 173.883 174.700 0.075 0.000 1.009 165 T CA -0.656 61.474 62.100 0.050 0.000 0.989 165 T CB 1.827 70.717 68.868 0.038 0.000 1.004 165 T HN 0.333 nan 8.240 nan 0.000 0.455 166 E N 0.534 120.810 120.200 0.126 0.000 2.445 166 E HA 0.711 5.061 4.350 -0.000 0.000 0.273 166 E C -1.811 174.949 176.600 0.267 0.000 0.961 166 E CA -0.791 55.724 56.400 0.191 0.000 0.807 166 E CB 2.355 32.136 29.700 0.135 0.000 1.362 166 E HN 0.647 nan 8.360 nan 0.000 0.453 167 W N 0.473 121.773 121.300 -0.000 0.000 3.818 167 W HA 0.631 5.291 4.660 -0.000 0.000 0.283 167 W C -1.764 174.745 176.519 -0.016 0.000 1.265 167 W CA 0.094 57.430 57.345 -0.014 0.000 1.226 167 W CB 0.668 30.115 29.460 -0.020 0.000 1.281 167 W HN 0.680 nan 8.180 nan 0.000 0.539 168 A N 2.457 124.844 122.820 -0.721 0.000 2.522 168 A HA 0.894 5.214 4.320 -0.000 0.000 0.294 168 A C -1.799 175.304 177.584 -0.801 0.000 1.001 168 A CA -0.165 51.291 52.037 -0.967 0.000 0.642 168 A CB 0.287 19.046 19.000 -0.402 0.000 1.326 168 A HN 1.981 nan 8.150 nan 0.000 0.435 169 A N -0.239 122.168 122.820 -0.688 0.000 2.568 169 A HA 0.966 5.286 4.320 -0.000 0.000 0.291 169 A C -0.944 176.487 177.584 -0.255 0.000 1.159 169 A CA -0.228 51.542 52.037 -0.446 0.000 0.679 169 A CB 1.702 20.410 19.000 -0.487 0.000 1.285 169 A HN 1.292 nan 8.150 nan 0.000 0.428 170 Q N -0.992 118.720 119.800 -0.147 0.000 2.666 170 Q HA 0.484 4.824 4.340 -0.000 0.000 0.276 170 Q C -0.266 175.724 176.000 -0.016 0.000 0.952 170 Q CA 0.081 55.839 55.803 -0.076 0.000 0.850 170 Q CB 2.068 30.766 28.738 -0.068 0.000 1.512 170 Q HN 2.767 nan 8.270 nan 0.000 0.395 171 G N 1.875 110.682 108.800 0.012 0.000 2.916 171 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.533 171 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.533 171 G C -0.735 174.234 174.900 0.115 0.000 1.516 171 G CA -0.341 44.797 45.100 0.063 0.000 0.944 171 G HN 0.599 nan 8.290 nan 0.000 0.555 172 R N -1.071 119.543 120.500 0.190 0.000 2.566 172 R HA 0.210 4.550 4.340 -0.000 0.000 0.273 172 R C 0.060 176.464 176.300 0.172 0.000 0.981 172 R CA 0.323 56.527 56.100 0.173 0.000 1.091 172 R CB 0.322 30.771 30.300 0.249 0.000 0.924 172 R HN 0.610 nan 8.270 nan 0.000 0.411 173 V N 4.511 124.432 119.914 0.012 0.000 2.468 173 V HA 0.143 4.263 4.120 -0.000 0.000 0.256 173 V C -2.027 174.011 176.094 -0.093 0.000 0.998 173 V CA -1.148 61.144 62.300 -0.013 0.000 1.114 173 V CB 1.198 33.049 31.823 0.047 0.000 1.378 173 V HN 0.655 nan 8.190 nan 0.000 0.573 174 P HA 0.093 nan 4.420 nan 0.000 0.246 174 P C 1.492 178.774 177.300 -0.031 0.000 1.675 174 P CA 0.239 63.240 63.100 -0.164 0.000 0.908 174 P CB 0.105 31.630 31.700 -0.291 0.000 1.890 175 L N -0.427 120.828 121.223 0.054 0.000 2.151 175 L HA -0.319 4.021 4.340 -0.000 0.000 0.219 175 L C 1.998 178.950 176.870 0.137 0.000 1.083 175 L CA 1.907 56.826 54.840 0.132 0.000 0.782 175 L CB -0.341 41.818 42.059 0.167 0.000 0.891 175 L HN 0.287 nan 8.230 nan 0.000 0.439 176 H N -2.043 117.040 119.070 0.022 0.000 2.448 176 H HA 0.042 4.598 4.556 -0.000 0.000 0.292 176 H C 0.800 176.183 175.328 0.092 0.000 1.035 176 H CA 0.686 56.750 56.048 0.026 0.000 1.349 176 H CB 0.130 29.889 29.762 -0.004 0.000 1.425 176 H HN 0.127 nan 8.280 nan 0.000 0.539 177 T N 0.667 115.319 114.554 0.165 0.000 2.913 177 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 177 T C -0.660 174.096 174.700 0.093 0.000 1.029 177 T CA -0.288 61.868 62.100 0.093 0.000 1.104 177 T CB 0.252 69.122 68.868 0.002 0.000 0.964 177 T HN 0.174 nan 8.240 nan 0.000 0.532 178 L N 5.381 126.640 121.223 0.059 0.000 2.534 178 L HA 0.588 4.928 4.340 -0.000 0.000 0.259 178 L C 0.146 176.975 176.870 -0.069 0.000 1.108 178 L CA 0.028 54.870 54.840 0.003 0.000 0.905 178 L CB 0.346 42.409 42.059 0.006 0.000 1.138 178 L HN 0.743 nan 8.230 nan 0.000 0.475 179 R N 2.400 122.870 120.500 -0.050 0.000 2.170 179 R HA -0.064 4.276 4.340 -0.000 0.000 0.476 179 R C 0.412 176.730 176.300 0.029 0.000 0.482 179 R CA 0.882 56.977 56.100 -0.009 0.000 1.310 179 R CB -1.309 28.989 30.300 -0.003 0.000 2.030 179 R HN 0.721 nan 8.270 nan 0.000 0.314 180 A N 1.181 124.015 122.820 0.024 0.000 1.855 180 A HA 0.053 4.373 4.320 -0.000 0.000 0.213 180 A C 0.773 178.484 177.584 0.212 0.000 1.195 180 A CA 1.271 53.333 52.037 0.042 0.000 0.610 180 A CB -0.174 18.827 19.000 0.001 0.000 0.837 180 A HN 0.501 nan 8.150 nan 0.000 0.444 181 N N -0.775 118.004 118.700 0.132 0.000 2.424 181 N HA -0.150 4.590 4.740 -0.000 0.000 0.295 181 N C -1.091 174.542 175.510 0.206 0.000 1.468 181 N CA 0.870 54.000 53.050 0.134 0.000 0.651 181 N CB -0.964 37.587 38.487 0.106 0.000 0.969 181 N HN 0.432 nan 8.380 nan 0.000 0.482 182 I N 2.083 122.750 120.570 0.161 0.000 2.560 182 I HA 0.087 4.257 4.170 -0.000 0.000 0.278 182 I C -0.110 176.087 176.117 0.133 0.000 1.089 182 I CA -0.818 60.594 61.300 0.188 0.000 1.086 182 I CB 1.283 39.419 38.000 0.226 0.000 1.202 182 I HN 0.299 nan 8.210 nan 0.000 0.471 183 D N 5.420 125.878 120.400 0.096 0.000 2.536 183 D HA -0.146 4.494 4.640 -0.000 0.000 0.260 183 D C -0.727 175.602 176.300 0.049 0.000 1.270 183 D CA 0.813 54.853 54.000 0.066 0.000 0.934 183 D CB 0.345 41.161 40.800 0.026 0.000 1.129 183 D HN 0.362 nan 8.370 nan 0.000 0.533 184 Y N 2.196 122.428 120.300 -0.113 0.000 2.310 184 Y HA 0.494 5.044 4.550 0.000 0.000 0.326 184 Y C 0.208 175.981 175.900 -0.212 0.000 1.151 184 Y CA -0.432 57.483 58.100 -0.308 0.000 1.195 184 Y CB 1.313 39.489 38.460 -0.472 0.000 1.210 184 Y HN 0.307 nan 8.280 nan 0.000 0.483 185 G N 5.889 114.235 108.800 -0.756 0.000 2.719 185 G HA2 0.453 4.413 3.960 -0.000 0.000 0.298 185 G HA3 0.453 4.413 3.960 -0.000 0.000 0.298 185 G C -2.457 172.092 174.900 -0.585 0.000 1.433 185 G CA -0.635 44.197 45.100 -0.447 0.000 1.034 185 G HN 0.660 nan 8.290 nan 0.000 0.517 186 F N 2.292 122.014 119.950 -0.381 0.000 2.563 186 F HA 0.887 5.414 4.527 -0.000 0.000 0.316 186 F C -0.202 175.567 175.800 -0.052 0.000 1.076 186 F CA -0.647 57.229 58.000 -0.208 0.000 0.921 186 F CB 2.202 41.165 39.000 -0.061 0.000 1.209 186 F HN 0.828 nan 8.300 nan 0.000 0.462 187 A N 5.142 127.069 122.820 -1.488 0.000 2.552 187 A HA 0.687 5.007 4.320 -0.000 0.000 0.288 187 A C -1.714 175.138 177.584 -1.219 0.000 1.193 187 A CA -0.802 50.505 52.037 -1.216 0.000 0.713 187 A CB 1.100 19.816 19.000 -0.474 0.000 1.305 187 A HN 0.953 nan 8.150 nan 0.000 0.424 188 L N -0.967 119.953 121.223 -0.505 0.000 2.812 188 L HA 0.753 5.093 4.340 -0.000 0.000 0.172 188 L C 0.251 177.095 176.870 -0.044 0.000 1.892 188 L CA 0.264 55.003 54.840 -0.169 0.000 2.525 188 L CB 1.409 43.439 42.059 -0.048 0.000 2.930 188 L HN 1.716 nan 8.230 nan 0.000 0.625 189 A N 1.100 123.932 122.820 0.020 0.000 1.165 189 A HA 0.076 4.396 4.320 -0.000 0.000 0.252 189 A C -0.148 177.462 177.584 0.043 0.000 0.665 189 A CA -0.308 51.746 52.037 0.029 0.000 1.244 189 A CB -1.030 17.985 19.000 0.025 0.000 1.036 189 A HN 0.659 nan 8.150 nan 0.000 0.620 190 R N 0.794 121.310 120.500 0.027 0.000 2.738 190 R HA 0.771 5.111 4.340 -0.000 0.000 0.275 190 R C -0.209 176.058 176.300 -0.054 0.000 1.121 190 R CA 0.879 56.987 56.100 0.013 0.000 1.207 190 R CB 0.397 30.704 30.300 0.013 0.000 1.141 190 R HN 0.624 nan 8.270 nan 0.000 0.571 191 T N -0.887 113.595 114.554 -0.121 0.000 2.654 191 T HA 0.185 4.535 4.350 -0.000 0.000 0.289 191 T C 0.914 175.436 174.700 -0.298 0.000 1.062 191 T CA -0.336 61.555 62.100 -0.349 0.000 1.041 191 T CB 1.345 69.675 68.868 -0.897 0.000 1.417 191 T HN 0.623 nan 8.240 nan 0.000 0.510 192 T N 1.035 115.345 114.554 -0.408 0.000 2.759 192 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 192 T C 1.492 176.141 174.700 -0.083 0.000 1.042 192 T CA 1.936 63.917 62.100 -0.198 0.000 1.140 192 T CB -0.465 68.317 68.868 -0.144 0.000 0.864 192 T HN 0.750 nan 8.240 nan 0.000 0.455 193 Y N 0.486 120.801 120.300 0.025 0.000 2.445 193 Y HA 0.610 5.160 4.550 -0.000 0.000 0.247 193 Y C 0.774 176.691 175.900 0.028 0.000 1.129 193 Y CA -1.271 56.843 58.100 0.025 0.000 1.251 193 Y CB -0.243 38.232 38.460 0.024 0.000 1.176 193 Y HN 0.310 nan 8.280 nan 0.000 0.522 194 G N 0.200 109.161 108.800 0.268 0.000 2.459 194 G HA2 0.134 4.094 3.960 -0.000 0.000 0.685 194 G HA3 0.134 4.094 3.960 -0.000 0.000 0.685 194 G C -0.766 174.265 174.900 0.218 0.000 1.303 194 G CA -0.798 44.419 45.100 0.196 0.000 0.907 194 G HN 0.654 nan 8.290 nan 0.000 0.632 195 V N -1.119 118.880 119.914 0.142 0.000 3.103 195 V HA 0.367 4.487 4.120 -0.000 0.000 0.292 195 V C 0.921 177.119 176.094 0.174 0.000 1.269 195 V CA 1.061 63.443 62.300 0.137 0.000 1.370 195 V CB -0.285 31.611 31.823 0.121 0.000 0.945 195 V HN 1.538 nan 8.190 nan 0.000 0.521 196 L N 1.173 122.496 121.223 0.166 0.000 2.545 196 L HA 0.862 5.202 4.340 -0.000 0.000 0.258 196 L C 0.110 177.090 176.870 0.183 0.000 0.942 196 L CA -0.520 54.421 54.840 0.168 0.000 0.855 196 L CB 1.495 43.656 42.059 0.170 0.000 1.374 196 L HN 0.847 nan 8.230 nan 0.000 0.411 197 G N 0.500 109.438 108.800 0.230 0.000 2.547 197 G HA2 0.674 4.634 3.960 -0.000 0.000 0.291 197 G HA3 0.674 4.634 3.960 -0.000 0.000 0.291 197 G C -0.570 174.508 174.900 0.296 0.000 1.211 197 G CA -0.651 44.687 45.100 0.397 0.000 0.950 197 G HN 0.751 nan 8.290 nan 0.000 0.504 198 V N -0.212 119.922 119.914 0.367 0.000 2.881 198 V HA 0.300 4.420 4.120 -0.000 0.000 0.254 198 V C -0.055 176.155 176.094 0.194 0.000 0.880 198 V CA -1.102 61.291 62.300 0.156 0.000 0.926 198 V CB 0.310 32.112 31.823 -0.034 0.000 1.033 198 V HN 0.682 nan 8.190 nan 0.000 0.501 199 K N 2.037 122.594 120.400 0.261 0.000 2.140 199 K HA 0.885 5.205 4.320 -0.000 0.000 0.237 199 K C 0.180 176.821 176.600 0.069 0.000 1.045 199 K CA 0.375 56.756 56.287 0.156 0.000 0.896 199 K CB 1.201 33.889 32.500 0.314 0.000 1.122 199 K HN 1.085 nan 8.250 nan 0.000 0.503 200 A N 1.173 123.994 122.820 0.002 0.000 2.472 200 A HA 0.376 4.696 4.320 -0.000 0.000 0.312 200 A C -2.135 175.429 177.584 -0.033 0.000 1.023 200 A CA -0.809 51.259 52.037 0.053 0.000 0.938 200 A CB 0.160 19.111 19.000 -0.082 0.000 1.176 200 A HN 0.449 nan 8.150 nan 0.000 0.366 201 Y N 0.993 121.230 120.300 -0.105 0.000 2.425 201 Y HA 0.777 5.327 4.550 -0.000 0.000 0.344 201 Y C -0.085 175.821 175.900 0.010 0.000 0.969 201 Y CA -1.324 56.761 58.100 -0.024 0.000 1.052 201 Y CB 2.025 40.504 38.460 0.032 0.000 1.215 201 Y HN 0.599 nan 8.280 nan 0.000 0.451 202 I N 3.912 124.588 120.570 0.176 0.000 2.534 202 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 202 I C -1.352 174.892 176.117 0.212 0.000 1.077 202 I CA -0.825 60.566 61.300 0.151 0.000 1.051 202 I CB 1.929 39.965 38.000 0.061 0.000 1.234 202 I HN 0.396 nan 8.210 nan 0.000 0.425 203 F N 8.510 128.498 119.950 0.063 0.000 2.361 203 F HA 0.629 5.156 4.527 -0.000 0.000 0.364 203 F C -0.557 175.263 175.800 0.033 0.000 1.120 203 F CA -1.357 56.678 58.000 0.058 0.000 1.102 203 F CB 1.080 40.119 39.000 0.066 0.000 1.183 203 F HN 0.321 nan 8.300 nan 0.000 0.476 204 L N 4.314 125.431 121.223 -0.177 0.000 3.209 204 L HA 0.819 5.159 4.340 -0.000 0.000 0.279 204 L C 0.045 176.757 176.870 -0.263 0.000 1.301 204 L CA -0.553 54.121 54.840 -0.276 0.000 1.004 204 L CB 0.135 42.136 42.059 -0.096 0.000 1.402 204 L HN 0.926 nan 8.230 nan 0.000 0.577 205 G N -1.183 107.356 108.800 -0.435 0.000 2.931 205 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.675 205 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.675 205 G C -0.329 174.689 174.900 0.197 0.000 1.339 205 G CA -0.557 44.469 45.100 -0.123 0.000 0.866 205 G HN 0.087 nan 8.290 nan 0.000 0.616 206 E N -0.238 120.119 120.200 0.260 0.000 2.408 206 E HA 0.192 4.542 4.350 -0.000 0.000 0.289 206 E C 1.915 178.587 176.600 0.121 0.000 0.770 206 E CA 0.785 57.334 56.400 0.248 0.000 1.717 206 E CB -0.235 29.589 29.700 0.206 0.000 1.271 206 E HN 0.616 nan 8.360 nan 0.000 0.567 207 V N 0.000 119.962 119.914 0.080 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.328 62.300 0.047 0.000 1.235 207 V CB 0.000 31.844 31.823 0.035 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556