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 3knh_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 IFLGEVI 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 0.000 174.895 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 3 N N 1.230 119.924 118.700 -0.009 0.000 2.255 3 N HA 0.356 5.096 4.740 -0.000 0.000 0.260 3 N C 0.110 175.622 175.510 0.004 0.000 1.288 3 N CA 0.282 53.326 53.050 -0.010 0.000 0.894 3 N CB -0.128 38.354 38.487 -0.008 0.000 1.033 3 N HN 0.428 nan 8.380 nan 0.000 0.477 4 K N -2.187 118.221 120.400 0.014 0.000 6.556 4 K HA -0.129 4.191 4.320 -0.000 0.000 0.677 4 K C -1.295 175.315 176.600 0.015 0.000 2.523 4 K CA 0.243 56.556 56.287 0.042 0.000 1.914 4 K CB -0.941 31.598 32.500 0.065 0.000 2.518 4 K HN 0.623 nan 8.250 nan 0.000 0.185 5 I N -0.227 120.357 120.570 0.024 0.000 2.498 5 I HA 0.323 4.493 4.170 -0.000 0.000 0.301 5 I C 0.620 176.750 176.117 0.021 0.000 0.984 5 I CA -0.630 60.670 61.300 0.000 0.000 1.204 5 I CB 0.996 38.959 38.000 -0.062 0.000 1.362 5 I HN 0.514 nan 8.210 nan 0.000 0.471 6 H N 6.436 125.428 119.070 -0.130 0.000 3.187 6 H HA 0.069 4.625 4.556 -0.000 0.000 0.286 6 H C -1.476 173.734 175.328 -0.198 0.000 0.944 6 H CA -0.812 55.075 56.048 -0.268 0.000 1.429 6 H CB 0.884 30.516 29.762 -0.216 0.000 1.483 6 H HN 0.514 nan 8.280 nan 0.000 0.555 7 P HA -0.179 nan 4.420 nan 0.000 0.228 7 P C 0.701 178.045 177.300 0.073 0.000 1.151 7 P CA 0.964 64.066 63.100 0.003 0.000 0.770 7 P CB 0.413 32.034 31.700 -0.132 0.000 0.786 8 I N -0.576 120.085 120.570 0.152 0.000 2.899 8 I HA 0.098 4.268 4.170 -0.000 0.000 0.257 8 I C 2.683 178.743 176.117 -0.095 0.000 1.115 8 I CA 1.155 62.469 61.300 0.024 0.000 1.451 8 I CB -2.046 35.971 38.000 0.029 0.000 1.251 8 I HN -0.028 nan 8.210 nan 0.000 0.456 9 G N 1.371 110.032 108.800 -0.231 0.000 2.507 9 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 9 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 9 G C 1.616 176.507 174.900 -0.015 0.000 1.119 9 G CA 0.621 45.574 45.100 -0.244 0.000 0.751 9 G HN 0.263 nan 8.290 nan 0.000 0.574 10 F N 2.407 122.292 119.950 -0.107 0.000 2.163 10 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 10 F C 2.346 178.112 175.800 -0.057 0.000 1.094 10 F CA 0.934 58.899 58.000 -0.058 0.000 1.290 10 F CB -0.149 38.843 39.000 -0.013 0.000 1.017 10 F HN 0.084 nan 8.300 nan 0.000 0.483 11 R N 0.480 120.960 120.500 -0.033 0.000 2.317 11 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 11 R C 2.179 178.402 176.300 -0.130 0.000 0.914 11 R CA -0.059 55.942 56.100 -0.164 0.000 1.060 11 R CB -1.273 28.930 30.300 -0.163 0.000 1.015 11 R HN 0.302 nan 8.270 nan 0.000 0.498 12 L N 1.351 122.468 121.223 -0.175 0.000 1.991 12 L HA -0.196 4.144 4.340 -0.000 0.000 0.221 12 L C 2.067 178.752 176.870 -0.309 0.000 1.079 12 L CA 2.637 57.246 54.840 -0.384 0.000 0.778 12 L CB -1.377 40.357 42.059 -0.542 0.000 0.893 12 L HN 0.329 nan 8.230 nan 0.000 0.437 13 G N -0.483 108.259 108.800 -0.096 0.000 2.433 13 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 13 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 13 G C 1.660 176.620 174.900 0.099 0.000 1.186 13 G CA 0.999 46.177 45.100 0.130 0.000 0.779 13 G HN 0.514 nan 8.290 nan 0.000 0.543 14 I N 0.087 120.668 120.570 0.019 0.000 2.141 14 I HA -0.064 4.106 4.170 -0.000 0.000 0.236 14 I C 2.401 178.516 176.117 -0.003 0.000 1.071 14 I CA 1.994 63.295 61.300 0.001 0.000 1.345 14 I CB -0.152 37.817 38.000 -0.051 0.000 1.066 14 I HN 0.212 nan 8.210 nan 0.000 0.406 15 T N 0.120 114.650 114.554 -0.040 0.000 3.244 15 T HA 0.093 4.443 4.350 -0.000 0.000 0.186 15 T C 0.255 174.946 174.700 -0.014 0.000 0.768 15 T CA -0.373 61.711 62.100 -0.026 0.000 2.211 15 T CB -0.464 68.379 68.868 -0.041 0.000 2.114 15 T HN 0.183 nan 8.240 nan 0.000 0.420 16 R N 2.805 123.284 120.500 -0.035 0.000 2.474 16 R HA -0.045 4.295 4.340 -0.000 0.000 0.290 16 R C -1.014 175.262 176.300 -0.039 0.000 0.918 16 R CA 0.312 56.393 56.100 -0.032 0.000 1.130 16 R CB -0.703 29.560 30.300 -0.061 0.000 0.881 16 R HN 0.340 nan 8.270 nan 0.000 0.416 17 D N 3.129 123.560 120.400 0.052 0.000 2.312 17 D HA 0.154 4.794 4.640 -0.000 0.000 0.248 17 D C -0.121 176.280 176.300 0.170 0.000 1.086 17 D CA -0.039 54.069 54.000 0.181 0.000 0.948 17 D CB 0.413 41.335 40.800 0.203 0.000 1.162 17 D HN 0.398 nan 8.370 nan 0.000 0.446 18 W N 0.853 122.150 121.300 -0.006 0.000 2.293 18 W HA -0.055 4.605 4.660 -0.000 0.000 0.342 18 W C 1.264 177.784 176.519 0.001 0.000 1.274 18 W CA 0.230 57.562 57.345 -0.021 0.000 1.290 18 W CB 0.446 29.871 29.460 -0.059 0.000 1.176 18 W HN 0.548 nan 8.180 nan 0.000 0.570 19 E N 1.278 121.569 120.200 0.151 0.000 2.438 19 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 19 E C -0.146 176.543 176.600 0.149 0.000 1.110 19 E CA 0.221 56.686 56.400 0.107 0.000 0.893 19 E CB 0.065 29.794 29.700 0.047 0.000 0.990 19 E HN 0.235 nan 8.360 nan 0.000 0.490 20 S N 0.094 115.916 115.700 0.204 0.000 2.551 20 S HA 0.126 4.596 4.470 -0.000 0.000 0.325 20 S C -1.655 172.974 174.600 0.049 0.000 0.963 20 S CA -0.993 57.329 58.200 0.202 0.000 0.876 20 S CB 0.320 63.682 63.200 0.270 0.000 1.132 20 S HN 0.296 nan 8.310 nan 0.000 0.458 21 R N 4.451 125.000 120.500 0.082 0.000 2.439 21 R HA 0.837 5.177 4.340 -0.000 0.000 0.310 21 R C -0.807 175.530 176.300 0.063 0.000 0.955 21 R CA -0.748 55.292 56.100 -0.100 0.000 0.853 21 R CB 1.075 31.354 30.300 -0.036 0.000 1.171 21 R HN 0.682 nan 8.270 nan 0.000 0.449 22 W N 1.856 123.107 121.300 -0.081 0.000 3.338 22 W HA 0.221 4.881 4.660 -0.000 0.000 0.299 22 W C -2.222 174.245 176.519 -0.087 0.000 1.226 22 W CA -1.397 55.908 57.345 -0.067 0.000 1.183 22 W CB -0.083 29.332 29.460 -0.075 0.000 1.360 22 W HN 0.519 nan 8.180 nan 0.000 0.569 23 Y N 2.262 122.643 120.300 0.136 0.000 2.326 23 Y HA 0.670 5.220 4.550 -0.000 0.000 0.324 23 Y C -0.392 175.601 175.900 0.156 0.000 1.291 23 Y CA 0.296 58.421 58.100 0.041 0.000 1.348 23 Y CB 1.416 39.895 38.460 0.031 0.000 1.294 23 Y HN 0.692 nan 8.280 nan 0.000 0.525 24 A N 2.583 125.045 122.820 -0.597 0.000 2.532 24 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 24 A C -0.616 176.730 177.584 -0.396 0.000 1.058 24 A CA -0.260 51.604 52.037 -0.289 0.000 0.729 24 A CB 0.278 19.191 19.000 -0.146 0.000 1.285 24 A HN 1.174 nan 8.150 nan 0.000 0.396 25 G N 1.103 109.826 108.800 -0.128 0.000 2.483 25 G HA2 0.391 4.351 3.960 -0.000 0.000 0.248 25 G HA3 0.391 4.351 3.960 -0.000 0.000 0.248 25 G C 0.868 175.799 174.900 0.053 0.000 1.248 25 G CA 0.057 45.142 45.100 -0.026 0.000 0.838 25 G HN 1.107 nan 8.290 nan 0.000 0.566 26 K N 1.074 121.499 120.400 0.041 0.000 2.089 26 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 26 K C 1.731 178.375 176.600 0.075 0.000 1.048 26 K CA 1.649 57.963 56.287 0.045 0.000 0.926 26 K CB -0.106 32.408 32.500 0.022 0.000 0.714 26 K HN 0.445 nan 8.250 nan 0.000 0.448 27 K N 0.413 120.869 120.400 0.093 0.000 2.365 27 K HA 0.003 4.323 4.320 -0.000 0.000 0.199 27 K C 0.386 177.136 176.600 0.251 0.000 1.045 27 K CA 0.699 57.062 56.287 0.125 0.000 0.962 27 K CB 0.214 32.772 32.500 0.096 0.000 0.759 27 K HN 0.268 nan 8.250 nan 0.000 0.469 28 Q N -0.809 119.145 119.800 0.256 0.000 3.412 28 Q HA 0.121 4.461 4.340 -0.000 0.000 0.219 28 Q C -1.133 175.080 176.000 0.354 0.000 0.913 28 Q CA -0.081 55.971 55.803 0.414 0.000 0.722 28 Q CB 1.051 29.897 28.738 0.181 0.000 1.385 28 Q HN 0.278 nan 8.270 nan 0.000 0.461 29 Y N 1.124 121.529 120.300 0.175 0.000 2.844 29 Y HA 0.070 4.620 4.550 -0.000 0.000 0.256 29 Y C 2.182 178.156 175.900 0.122 0.000 1.134 29 Y CA 0.137 58.351 58.100 0.190 0.000 1.209 29 Y CB 0.625 39.124 38.460 0.065 0.000 1.418 29 Y HN 0.407 nan 8.280 nan 0.000 0.459 30 R N 0.770 121.373 120.500 0.171 0.000 2.140 30 R HA -0.255 4.085 4.340 -0.000 0.000 0.250 30 R C 1.499 177.761 176.300 -0.064 0.000 1.150 30 R CA 2.797 58.853 56.100 -0.074 0.000 0.966 30 R CB -0.693 29.399 30.300 -0.347 0.000 0.869 30 R HN 0.627 nan 8.270 nan 0.000 0.445 31 H N -0.787 118.365 119.070 0.137 0.000 2.497 31 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 31 H C 2.121 177.462 175.328 0.023 0.000 1.003 31 H CA 0.738 56.826 56.048 0.067 0.000 1.307 31 H CB -0.009 29.767 29.762 0.024 0.000 1.437 31 H HN 0.256 nan 8.280 nan 0.000 0.544 32 L N 0.650 121.982 121.223 0.181 0.000 2.376 32 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 32 L C 2.301 179.143 176.870 -0.047 0.000 1.133 32 L CA 0.287 55.007 54.840 -0.200 0.000 0.816 32 L CB -0.103 41.626 42.059 -0.549 0.000 0.933 32 L HN 0.149 nan 8.230 nan 0.000 0.449 33 L N -0.245 121.199 121.223 0.370 0.000 2.121 33 L HA -0.086 4.254 4.340 -0.000 0.000 0.200 33 L C 2.241 179.264 176.870 0.255 0.000 1.077 33 L CA 1.286 56.419 54.840 0.488 0.000 0.766 33 L CB -0.327 42.043 42.059 0.519 0.000 0.931 33 L HN 0.087 nan 8.230 nan 0.000 0.452 34 L N -0.420 120.908 121.223 0.175 0.000 1.989 34 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 34 L C 2.484 179.405 176.870 0.084 0.000 1.071 34 L CA 2.206 57.113 54.840 0.111 0.000 0.749 34 L CB -0.629 41.480 42.059 0.084 0.000 0.890 34 L HN 0.530 nan 8.230 nan 0.000 0.431 35 E N -0.537 119.702 120.200 0.065 0.000 2.171 35 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 35 E C 1.463 178.078 176.600 0.024 0.000 0.997 35 E CA 1.698 58.112 56.400 0.023 0.000 0.810 35 E CB -0.126 29.561 29.700 -0.022 0.000 0.738 35 E HN 0.591 nan 8.360 nan 0.000 0.467 36 D N -0.567 119.867 120.400 0.056 0.000 2.347 36 D HA -0.070 4.570 4.640 -0.000 0.000 0.215 36 D C 1.571 177.936 176.300 0.108 0.000 0.976 36 D CA 0.484 54.542 54.000 0.096 0.000 0.884 36 D CB 0.274 41.209 40.800 0.225 0.000 0.915 36 D HN 0.177 nan 8.370 nan 0.000 0.526 37 Q N -0.452 119.405 119.800 0.095 0.000 2.349 37 Q HA 0.078 4.418 4.340 -0.000 0.000 0.209 37 Q C 2.040 178.072 176.000 0.054 0.000 0.920 37 Q CA 0.348 56.199 55.803 0.080 0.000 0.901 37 Q CB 0.021 28.808 28.738 0.081 0.000 1.021 37 Q HN 0.451 nan 8.270 nan 0.000 0.519 38 R N -0.095 120.433 120.500 0.046 0.000 2.189 38 R HA 0.080 4.420 4.340 -0.000 0.000 0.218 38 R C 2.005 178.323 176.300 0.029 0.000 1.074 38 R CA 0.841 56.961 56.100 0.033 0.000 0.991 38 R CB -0.448 29.868 30.300 0.028 0.000 0.883 38 R HN 0.122 nan 8.270 nan 0.000 0.457 39 I N 1.255 121.844 120.570 0.032 0.000 2.163 39 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 39 I C 2.534 178.670 176.117 0.032 0.000 1.081 39 I CA 1.310 62.627 61.300 0.027 0.000 1.353 39 I CB -0.221 37.795 38.000 0.026 0.000 1.054 39 I HN 0.150 nan 8.210 nan 0.000 0.407 40 R N 0.781 121.305 120.500 0.040 0.000 2.152 40 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 40 R C 2.136 178.456 176.300 0.033 0.000 1.117 40 R CA 0.915 57.038 56.100 0.038 0.000 0.981 40 R CB -0.581 29.746 30.300 0.046 0.000 0.870 40 R HN 0.474 nan 8.270 nan 0.000 0.451 41 G N 1.780 110.599 108.800 0.032 0.000 2.941 41 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.206 41 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.206 41 G C 1.106 176.020 174.900 0.023 0.000 1.403 41 G CA 0.646 45.762 45.100 0.025 0.000 0.805 41 G HN 0.092 nan 8.290 nan 0.000 0.689 42 L N 0.586 121.822 121.223 0.022 0.000 2.043 42 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 42 L C 2.981 179.870 176.870 0.032 0.000 1.075 42 L CA 1.047 55.902 54.840 0.024 0.000 0.752 42 L CB -0.643 41.429 42.059 0.022 0.000 0.891 42 L HN 0.274 nan 8.230 nan 0.000 0.432 43 L N -0.833 120.409 121.223 0.032 0.000 1.971 43 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 43 L C 2.479 179.381 176.870 0.052 0.000 1.072 43 L CA 1.729 56.593 54.840 0.039 0.000 0.758 43 L CB -0.712 41.368 42.059 0.034 0.000 0.889 43 L HN 0.352 nan 8.230 nan 0.000 0.433 44 E N -0.264 119.964 120.200 0.046 0.000 2.273 44 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 44 E C 1.931 178.564 176.600 0.056 0.000 1.002 44 E CA 1.059 57.491 56.400 0.052 0.000 0.828 44 E CB 0.082 29.799 29.700 0.027 0.000 0.747 44 E HN 0.515 nan 8.360 nan 0.000 0.491 45 K N 0.786 121.213 120.400 0.046 0.000 2.035 45 K HA -0.021 4.299 4.320 -0.000 0.000 0.213 45 K C 1.034 177.691 176.600 0.095 0.000 1.027 45 K CA 0.711 57.024 56.287 0.043 0.000 0.950 45 K CB -0.060 32.455 32.500 0.025 0.000 0.790 45 K HN -0.016 nan 8.250 nan 0.000 0.448 46 E N 1.442 121.685 120.200 0.072 0.000 2.424 46 E HA 0.007 4.357 4.350 -0.000 0.000 0.237 46 E C 0.287 176.930 176.600 0.072 0.000 1.381 46 E CA 0.062 56.506 56.400 0.073 0.000 1.587 46 E CB 0.058 29.787 29.700 0.047 0.000 1.398 46 E HN 0.166 nan 8.360 nan 0.000 0.439 47 L N -2.116 119.167 121.223 0.100 0.000 3.927 47 L HA 0.124 4.464 4.340 -0.000 0.000 0.374 47 L C 0.972 177.906 176.870 0.106 0.000 1.168 47 L CA -0.083 54.803 54.840 0.078 0.000 1.318 47 L CB -0.291 41.806 42.059 0.064 0.000 1.640 47 L HN 0.099 nan 8.230 nan 0.000 0.634 48 Y N 1.411 121.716 120.300 0.008 0.000 2.241 48 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 48 Y C 2.256 178.158 175.900 0.004 0.000 1.166 48 Y CA 1.732 59.836 58.100 0.006 0.000 1.203 48 Y CB -0.744 37.719 38.460 0.005 0.000 0.977 48 Y HN 0.317 nan 8.280 nan 0.000 0.529 49 S N 0.084 115.690 115.700 -0.156 0.000 2.432 49 S HA -0.280 4.190 4.470 -0.000 0.000 0.243 49 S C 1.438 175.899 174.600 -0.233 0.000 1.069 49 S CA 1.428 59.489 58.200 -0.231 0.000 1.047 49 S CB -0.756 62.392 63.200 -0.086 0.000 0.854 49 S HN 0.669 nan 8.310 nan 0.000 0.474 50 A N 0.184 122.914 122.820 -0.150 0.000 2.806 50 A HA 0.598 4.918 4.320 -0.000 0.000 0.266 50 A C 0.574 178.123 177.584 -0.058 0.000 0.926 50 A CA 0.042 52.018 52.037 -0.103 0.000 1.068 50 A CB -0.429 18.539 19.000 -0.053 0.000 1.189 50 A HN 0.822 nan 8.150 nan 0.000 0.481 51 G N 0.778 109.541 108.800 -0.062 0.000 2.875 51 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.304 51 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.304 51 G C -0.170 174.755 174.900 0.041 0.000 0.161 51 G CA 0.587 45.700 45.100 0.021 0.000 1.200 51 G HN 1.686 nan 8.290 nan 0.000 0.571 52 L N 0.580 121.844 121.223 0.067 0.000 2.401 52 L HA 0.752 5.092 4.340 -0.000 0.000 0.263 52 L C 0.899 177.802 176.870 0.054 0.000 1.004 52 L CA -0.654 54.223 54.840 0.061 0.000 0.881 52 L CB 1.427 43.521 42.059 0.058 0.000 1.219 52 L HN 0.694 nan 8.230 nan 0.000 0.441 53 A N 3.121 125.977 122.820 0.059 0.000 2.236 53 A HA 0.319 4.639 4.320 -0.000 0.000 0.214 53 A C 0.678 178.290 177.584 0.048 0.000 1.287 53 A CA 0.345 52.414 52.037 0.053 0.000 0.909 53 A CB -0.335 18.700 19.000 0.058 0.000 0.839 53 A HN 0.898 nan 8.150 nan 0.000 0.486 54 R N -3.396 117.105 120.500 0.002 0.000 3.343 54 R HA 0.339 4.679 4.340 -0.000 0.000 0.282 54 R C -2.476 173.675 176.300 -0.247 0.000 0.974 54 R CA -0.438 55.599 56.100 -0.106 0.000 0.857 54 R CB 0.709 30.950 30.300 -0.098 0.000 1.322 54 R HN 0.126 nan 8.270 nan 0.000 0.537 55 V N 2.320 122.066 119.914 -0.280 0.000 2.674 55 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 55 V C -1.540 174.461 176.094 -0.155 0.000 1.051 55 V CA -0.595 61.571 62.300 -0.223 0.000 0.912 55 V CB 1.654 33.437 31.823 -0.067 0.000 1.044 55 V HN 0.744 nan 8.190 nan 0.000 0.464 56 D N 4.787 125.078 120.400 -0.181 0.000 2.274 56 D HA 0.606 5.246 4.640 -0.000 0.000 0.239 56 D C -0.544 175.805 176.300 0.082 0.000 1.104 56 D CA -0.058 53.948 54.000 0.011 0.000 0.840 56 D CB 1.004 41.868 40.800 0.106 0.000 1.100 56 D HN 0.459 nan 8.370 nan 0.000 0.477 57 I N 3.608 124.259 120.570 0.136 0.000 2.410 57 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 57 I C -0.038 176.234 176.117 0.259 0.000 1.009 57 I CA -0.671 60.724 61.300 0.159 0.000 1.111 57 I CB 1.570 39.663 38.000 0.155 0.000 1.262 57 I HN 0.329 nan 8.210 nan 0.000 0.443 58 E N 6.402 126.719 120.200 0.195 0.000 2.378 58 E HA 0.758 5.108 4.350 -0.000 0.000 0.265 58 E C -1.005 175.675 176.600 0.134 0.000 0.932 58 E CA -1.118 55.433 56.400 0.251 0.000 0.795 58 E CB 2.890 32.692 29.700 0.170 0.000 1.296 58 E HN 0.483 nan 8.360 nan 0.000 0.438 59 R N -0.574 120.026 120.500 0.167 0.000 2.747 59 R HA 0.697 5.036 4.340 -0.000 0.000 0.272 59 R C -0.676 175.681 176.300 0.096 0.000 1.032 59 R CA -0.528 55.602 56.100 0.051 0.000 0.896 59 R CB 1.529 31.756 30.300 -0.122 0.000 1.253 59 R HN 0.580 nan 8.270 nan 0.000 0.461 60 A N -0.294 122.553 122.820 0.045 0.000 2.233 60 A HA 0.560 4.880 4.320 -0.000 0.000 0.163 60 A C -0.466 177.133 177.584 0.026 0.000 1.845 60 A CA 0.678 52.744 52.037 0.049 0.000 1.390 60 A CB 0.971 19.991 19.000 0.033 0.000 1.601 60 A HN 0.857 nan 8.150 nan 0.000 0.398 61 A N -0.218 122.602 122.820 0.000 0.000 1.884 61 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 61 A C -0.252 177.314 177.584 -0.029 0.000 1.556 61 A CA 0.528 52.559 52.037 -0.010 0.000 1.608 61 A CB -0.926 18.072 19.000 -0.003 0.000 0.932 61 A HN 0.782 nan 8.150 nan 0.000 0.813 62 D N 0.106 120.475 120.400 -0.053 0.000 2.832 62 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 62 D C -0.355 175.911 176.300 -0.057 0.000 1.081 62 D CA 1.680 55.643 54.000 -0.062 0.000 0.744 62 D CB -0.810 39.963 40.800 -0.044 0.000 1.086 62 D HN 0.959 nan 8.370 nan 0.000 0.438 63 N N -0.903 117.755 118.700 -0.070 0.000 2.287 63 N HA 0.572 5.312 4.740 -0.000 0.000 0.289 63 N C -0.907 174.560 175.510 -0.071 0.000 1.066 63 N CA -0.788 52.230 53.050 -0.052 0.000 0.841 63 N CB 1.742 40.215 38.487 -0.023 0.000 1.599 63 N HN 0.151 nan 8.380 nan 0.000 0.476 64 V N -1.292 118.591 119.914 -0.052 0.000 2.357 64 V HA 0.810 4.930 4.120 -0.000 0.000 0.281 64 V C 1.183 177.276 176.094 -0.003 0.000 1.015 64 V CA -0.493 61.778 62.300 -0.050 0.000 0.827 64 V CB 0.576 32.360 31.823 -0.064 0.000 1.018 64 V HN 0.879 nan 8.190 nan 0.000 0.432 65 A N 4.253 127.089 122.820 0.026 0.000 1.884 65 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 65 A C 1.602 179.218 177.584 0.052 0.000 1.197 65 A CA 2.146 54.215 52.037 0.053 0.000 0.637 65 A CB -0.792 18.261 19.000 0.087 0.000 0.827 65 A HN 2.061 nan 8.150 nan 0.000 0.450 66 V N 0.224 120.168 119.914 0.050 0.000 5.482 66 V HA -0.217 3.903 4.120 -0.000 0.000 0.262 66 V C 0.257 176.382 176.094 0.052 0.000 0.664 66 V CA 1.103 63.428 62.300 0.041 0.000 0.609 66 V CB -2.976 28.863 31.823 0.026 0.000 0.306 66 V HN 0.586 nan 8.190 nan 0.000 0.731 67 T N 0.914 115.514 114.554 0.076 0.000 2.739 67 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 67 T C 0.345 175.112 174.700 0.111 0.000 0.929 67 T CA -0.342 61.837 62.100 0.131 0.000 1.014 67 T CB 1.368 70.370 68.868 0.225 0.000 0.914 67 T HN 0.296 nan 8.240 nan 0.000 0.509 68 V N 5.755 125.731 119.914 0.104 0.000 2.276 68 V HA 0.072 4.192 4.120 -0.000 0.000 0.249 68 V C 0.744 176.939 176.094 0.169 0.000 1.160 68 V CA -0.658 61.684 62.300 0.069 0.000 1.042 68 V CB -1.288 30.566 31.823 0.053 0.000 1.224 68 V HN 0.915 nan 8.190 nan 0.000 0.496 69 H N 2.593 121.684 119.070 0.036 0.000 3.276 69 H HA 0.195 4.751 4.556 -0.000 0.000 0.247 69 H C -0.025 175.318 175.328 0.026 0.000 0.991 69 H CA -0.509 55.557 56.048 0.030 0.000 1.431 69 H CB 0.359 30.140 29.762 0.033 0.000 1.548 69 H HN 0.393 nan 8.280 nan 0.000 0.513 70 V N 2.147 122.140 119.914 0.131 0.000 2.769 70 V HA 0.351 4.471 4.120 -0.000 0.000 0.312 70 V C 0.695 176.818 176.094 0.048 0.000 1.058 70 V CA -0.235 62.109 62.300 0.073 0.000 0.952 70 V CB 1.818 33.672 31.823 0.051 0.000 1.019 70 V HN 0.865 nan 8.190 nan 0.000 0.445 71 A N 2.830 125.668 122.820 0.030 0.000 2.470 71 A HA 0.364 4.684 4.320 -0.000 0.000 0.251 71 A C 0.799 178.384 177.584 0.000 0.000 1.245 71 A CA 0.099 52.144 52.037 0.014 0.000 0.932 71 A CB 0.096 19.103 19.000 0.011 0.000 1.037 71 A HN 0.634 nan 8.150 nan 0.000 0.522 72 K N 0.634 121.034 120.400 -0.001 0.000 3.439 72 K HA 0.167 4.487 4.320 -0.000 0.000 0.170 72 K C -2.281 174.315 176.600 -0.006 0.000 1.035 72 K CA -0.763 55.518 56.287 -0.010 0.000 0.794 72 K CB 1.107 33.592 32.500 -0.025 0.000 0.795 72 K HN 0.099 nan 8.250 nan 0.000 0.519 73 P HA -0.143 nan 4.420 nan 0.000 0.220 73 P C 1.203 178.504 177.300 0.002 0.000 1.144 73 P CA 1.199 64.303 63.100 0.007 0.000 0.800 73 P CB 0.077 31.784 31.700 0.011 0.000 0.772 74 G N -0.160 108.639 108.800 -0.002 0.000 2.615 74 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.213 74 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.213 74 G C 1.304 176.201 174.900 -0.005 0.000 1.135 74 G CA 0.460 45.558 45.100 -0.004 0.000 0.772 74 G HN 0.296 nan 8.290 nan 0.000 0.542 75 V N -0.208 119.703 119.914 -0.005 0.000 3.151 75 V HA -0.000 4.120 4.120 -0.000 0.000 0.241 75 V C 2.587 178.681 176.094 0.000 0.000 1.173 75 V CA 0.862 63.158 62.300 -0.006 0.000 1.154 75 V CB 0.525 32.338 31.823 -0.016 0.000 0.898 75 V HN 0.272 nan 8.190 nan 0.000 0.473 76 V N -1.652 118.265 119.914 0.005 0.000 3.217 76 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 76 V C 1.753 177.855 176.094 0.013 0.000 1.135 76 V CA 1.638 63.945 62.300 0.012 0.000 1.142 76 V CB -0.177 31.657 31.823 0.019 0.000 0.754 76 V HN 0.463 nan 8.190 nan 0.000 0.484 77 I N 0.766 121.342 120.570 0.010 0.000 3.462 77 I HA 0.460 4.629 4.170 -0.000 0.000 0.290 77 I C 1.435 177.556 176.117 0.007 0.000 1.236 77 I CA 0.914 62.219 61.300 0.009 0.000 1.418 77 I CB 0.053 38.058 38.000 0.008 0.000 1.102 77 I HN 0.633 nan 8.210 nan 0.000 0.441 78 G N 2.045 110.848 108.800 0.005 0.000 2.829 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.628 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.628 78 G C -0.182 174.719 174.900 0.002 0.000 1.412 78 G CA -0.454 44.648 45.100 0.003 0.000 0.864 78 G HN 0.541 nan 8.290 nan 0.000 0.544 79 R N 0.656 121.157 120.500 0.002 0.000 2.343 79 R HA 0.525 4.865 4.340 -0.000 0.000 0.326 79 R C 1.490 177.791 176.300 0.002 0.000 1.055 79 R CA 0.535 56.635 56.100 0.001 0.000 0.961 79 R CB 0.566 30.866 30.300 0.001 0.000 0.978 79 R HN 2.544 nan 8.270 nan 0.000 0.443 80 G N 1.903 110.704 108.800 0.002 0.000 2.900 80 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 80 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 80 G C 0.569 175.471 174.900 0.003 0.000 1.293 80 G CA -0.052 45.049 45.100 0.002 0.000 0.792 80 G HN 1.614 nan 8.290 nan 0.000 0.527 81 G N -0.706 108.096 108.800 0.003 0.000 2.906 81 G HA2 0.463 4.423 3.960 -0.000 0.000 0.235 81 G HA3 0.463 4.423 3.960 -0.000 0.000 0.235 81 G C -0.161 174.742 174.900 0.004 0.000 3.666 81 G CA 0.959 46.061 45.100 0.004 0.000 0.647 81 G HN 0.744 nan 8.290 nan 0.000 0.417 82 E N -0.613 119.590 120.200 0.005 0.000 2.571 82 E HA 0.094 4.444 4.350 -0.000 0.000 0.204 82 E C 2.109 178.712 176.600 0.006 0.000 0.851 82 E CA -0.242 56.161 56.400 0.005 0.000 1.358 82 E CB 0.464 30.166 29.700 0.004 0.000 1.327 82 E HN 0.218 nan 8.360 nan 0.000 0.665 83 R N 2.164 122.668 120.500 0.007 0.000 2.080 83 R HA -0.043 4.297 4.340 -0.000 0.000 0.236 83 R C 2.058 178.364 176.300 0.010 0.000 1.137 83 R CA 1.483 57.588 56.100 0.008 0.000 0.943 83 R CB -0.676 29.629 30.300 0.008 0.000 0.846 83 R HN 0.219 nan 8.270 nan 0.000 0.431 84 I N 0.075 120.652 120.570 0.010 0.000 2.700 84 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 84 I C 1.493 177.616 176.117 0.010 0.000 1.219 84 I CA 0.997 62.304 61.300 0.012 0.000 1.463 84 I CB 0.018 38.026 38.000 0.013 0.000 1.092 84 I HN 0.126 nan 8.210 nan 0.000 0.452 85 R N 0.066 120.571 120.500 0.008 0.000 2.317 85 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 85 R C 1.323 177.627 176.300 0.006 0.000 0.914 85 R CA 0.943 57.047 56.100 0.007 0.000 1.060 85 R CB -0.033 30.270 30.300 0.005 0.000 1.015 85 R HN 0.400 nan 8.270 nan 0.000 0.498 86 V N -2.339 117.579 119.914 0.008 0.000 3.483 86 V HA 0.295 4.415 4.120 -0.000 0.000 0.301 86 V C 0.909 177.009 176.094 0.009 0.000 1.389 86 V CA 0.254 62.559 62.300 0.008 0.000 1.101 86 V CB -0.050 31.778 31.823 0.008 0.000 0.971 86 V HN 0.109 nan 8.190 nan 0.000 0.434 87 L N -0.961 120.268 121.223 0.010 0.000 2.586 87 L HA 0.378 4.718 4.340 -0.000 0.000 0.204 87 L C 2.485 179.361 176.870 0.009 0.000 1.053 87 L CA 0.073 54.920 54.840 0.012 0.000 0.856 87 L CB -0.338 41.730 42.059 0.015 0.000 1.192 87 L HN 0.021 nan 8.230 nan 0.000 0.484 88 R N 0.601 121.106 120.500 0.008 0.000 2.397 88 R HA -0.178 4.162 4.340 -0.000 0.000 0.213 88 R C 1.687 177.989 176.300 0.003 0.000 1.102 88 R CA 0.954 57.057 56.100 0.006 0.000 1.040 88 R CB -0.089 30.214 30.300 0.005 0.000 0.844 88 R HN 0.363 nan 8.270 nan 0.000 0.478 89 E N 1.271 121.473 120.200 0.004 0.000 2.034 89 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 89 E C 1.545 178.146 176.600 0.002 0.000 0.963 89 E CA 0.946 57.347 56.400 0.002 0.000 0.831 89 E CB -0.093 29.609 29.700 0.004 0.000 0.801 89 E HN -0.030 nan 8.360 nan 0.000 0.463 90 E N 1.034 121.237 120.200 0.005 0.000 2.130 90 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 90 E C 2.316 178.918 176.600 0.004 0.000 0.998 90 E CA 1.186 57.589 56.400 0.005 0.000 0.806 90 E CB -0.491 29.214 29.700 0.009 0.000 0.738 90 E HN 0.388 nan 8.360 nan 0.000 0.459 91 L N 0.390 121.615 121.223 0.004 0.000 1.971 91 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 91 L C 2.432 179.298 176.870 -0.006 0.000 1.072 91 L CA 1.665 56.506 54.840 0.001 0.000 0.758 91 L CB -0.754 41.306 42.059 0.001 0.000 0.889 91 L HN 0.071 nan 8.230 nan 0.000 0.433 92 A N -0.806 122.009 122.820 -0.008 0.000 2.239 92 A HA -0.126 4.194 4.320 -0.000 0.000 0.209 92 A C 2.256 179.833 177.584 -0.011 0.000 1.171 92 A CA 0.772 52.801 52.037 -0.013 0.000 0.768 92 A CB -0.442 18.549 19.000 -0.014 0.000 0.790 92 A HN 0.303 nan 8.150 nan 0.000 0.478 93 K N -0.521 119.876 120.400 -0.006 0.000 2.211 93 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 93 K C 0.909 177.506 176.600 -0.005 0.000 1.047 93 K CA 1.586 57.871 56.287 -0.004 0.000 0.935 93 K CB -0.101 32.399 32.500 0.000 0.000 0.728 93 K HN 0.579 nan 8.250 nan 0.000 0.452 94 L N -3.734 117.486 121.223 -0.006 0.000 3.039 94 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 94 L C 0.222 177.084 176.870 -0.013 0.000 1.169 94 L CA -0.014 54.822 54.840 -0.006 0.000 0.986 94 L CB 0.400 42.459 42.059 -0.000 0.000 1.377 94 L HN -0.289 nan 8.230 nan 0.000 0.575 95 T N 1.608 116.151 114.554 -0.018 0.000 3.377 95 T HA 0.513 4.863 4.350 -0.000 0.000 0.270 95 T C 0.789 175.470 174.700 -0.032 0.000 1.586 95 T CA -0.302 61.779 62.100 -0.030 0.000 1.487 95 T CB 0.323 69.170 68.868 -0.034 0.000 0.994 95 T HN 0.360 nan 8.240 nan 0.000 0.689 96 G N 2.236 111.018 108.800 -0.029 0.000 2.624 96 G HA2 0.353 4.313 3.960 -0.000 0.000 0.292 96 G HA3 0.353 4.313 3.960 -0.000 0.000 0.292 96 G C -0.045 174.834 174.900 -0.036 0.000 0.777 96 G CA 0.183 45.266 45.100 -0.028 0.000 1.883 96 G HN 0.494 nan 8.290 nan 0.000 0.505 97 K N 1.218 121.595 120.400 -0.037 0.000 2.580 97 K HA 0.175 4.495 4.320 -0.000 0.000 0.288 97 K C -0.741 175.837 176.600 -0.038 0.000 1.041 97 K CA -1.018 55.242 56.287 -0.045 0.000 0.855 97 K CB 0.927 33.389 32.500 -0.064 0.000 1.543 97 K HN 0.198 nan 8.250 nan 0.000 0.388 98 N N 1.917 120.593 118.700 -0.040 0.000 2.406 98 N HA 0.075 4.815 4.740 -0.000 0.000 0.274 98 N C -0.953 174.539 175.510 -0.030 0.000 1.249 98 N CA 0.137 53.168 53.050 -0.031 0.000 0.951 98 N CB 0.278 38.747 38.487 -0.030 0.000 1.241 98 N HN 0.365 nan 8.380 nan 0.000 0.485 99 V N 1.847 121.748 119.914 -0.022 0.000 2.311 99 V HA 0.745 4.865 4.120 -0.000 0.000 0.275 99 V C 0.579 176.669 176.094 -0.006 0.000 1.022 99 V CA -1.015 61.275 62.300 -0.017 0.000 0.830 99 V CB 0.455 32.269 31.823 -0.015 0.000 1.012 99 V HN 0.538 nan 8.190 nan 0.000 0.452 100 A N 5.110 127.929 122.820 -0.002 0.000 2.450 100 A HA 0.999 5.319 4.320 -0.000 0.000 0.281 100 A C -0.143 177.449 177.584 0.014 0.000 1.372 100 A CA -0.917 51.124 52.037 0.008 0.000 0.886 100 A CB 1.240 20.247 19.000 0.012 0.000 1.462 100 A HN 1.701 nan 8.150 nan 0.000 0.514 101 L N 0.131 121.367 121.223 0.023 0.000 4.580 101 L HA 0.079 4.419 4.340 -0.000 0.000 0.231 101 L C -1.454 175.437 176.870 0.035 0.000 1.087 101 L CA -0.538 54.320 54.840 0.030 0.000 1.397 101 L CB -0.036 42.037 42.059 0.024 0.000 1.856 101 L HN 0.821 nan 8.230 nan 0.000 0.706 102 N N 1.239 119.967 118.700 0.046 0.000 2.374 102 N HA 0.536 5.276 4.740 -0.000 0.000 0.284 102 N C -0.136 175.406 175.510 0.053 0.000 1.280 102 N CA -0.352 52.725 53.050 0.045 0.000 0.963 102 N CB 1.249 39.766 38.487 0.050 0.000 1.141 102 N HN 0.230 nan 8.380 nan 0.000 0.565 103 V N 0.795 120.737 119.914 0.046 0.000 2.575 103 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 103 V C -0.076 176.043 176.094 0.041 0.000 1.087 103 V CA -0.500 61.828 62.300 0.048 0.000 1.193 103 V CB 0.344 32.186 31.823 0.031 0.000 1.426 103 V HN 0.407 nan 8.190 nan 0.000 0.623 104 Q N 2.018 121.849 119.800 0.051 0.000 2.330 104 Q HA 0.201 4.541 4.340 -0.000 0.000 0.279 104 Q C 0.296 176.301 176.000 0.008 0.000 1.024 104 Q CA 0.712 56.511 55.803 -0.006 0.000 0.900 104 Q CB 1.455 30.131 28.738 -0.102 0.000 1.221 104 Q HN 0.700 nan 8.270 nan 0.000 0.396 105 E N 0.753 120.944 120.200 -0.014 0.000 2.700 105 E HA 0.500 4.850 4.350 -0.000 0.000 0.253 105 E C -1.100 175.495 176.600 -0.009 0.000 1.175 105 E CA -0.767 55.634 56.400 0.001 0.000 1.010 105 E CB 1.349 31.048 29.700 -0.003 0.000 1.284 105 E HN 0.268 nan 8.360 nan 0.000 0.557 106 V N 2.622 122.537 119.914 0.003 0.000 2.488 106 V HA 0.033 4.153 4.120 -0.000 0.000 0.293 106 V C 0.398 176.490 176.094 -0.002 0.000 1.027 106 V CA -0.489 61.813 62.300 0.003 0.000 0.862 106 V CB 1.356 33.194 31.823 0.024 0.000 1.008 106 V HN 0.670 nan 8.190 nan 0.000 0.428 107 Q N 2.440 122.235 119.800 -0.008 0.000 1.906 107 Q HA -0.159 4.181 4.340 -0.000 0.000 0.221 107 Q C 1.119 177.115 176.000 -0.005 0.000 1.021 107 Q CA 2.038 57.836 55.803 -0.008 0.000 0.880 107 Q CB -0.077 28.655 28.738 -0.011 0.000 0.966 107 Q HN 0.702 nan 8.270 nan 0.000 0.418 108 N N -0.762 117.936 118.700 -0.003 0.000 2.392 108 N HA 0.172 4.912 4.740 -0.000 0.000 0.283 108 N C -2.272 173.239 175.510 0.001 0.000 1.003 108 N CA -1.859 51.190 53.050 -0.003 0.000 0.892 108 N CB 1.576 40.061 38.487 -0.003 0.000 1.193 108 N HN -0.148 nan 8.380 nan 0.000 0.487 109 P HA 0.008 nan 4.420 nan 0.000 0.214 109 P C 0.903 178.203 177.300 -0.000 0.000 1.162 109 P CA 0.880 63.980 63.100 0.001 0.000 0.874 109 P CB 0.395 32.091 31.700 -0.007 0.000 0.784 110 N N 0.081 118.777 118.700 -0.006 0.000 2.165 110 N HA -0.181 4.559 4.740 -0.000 0.000 0.198 110 N C 0.870 176.382 175.510 0.004 0.000 0.999 110 N CA 1.215 54.261 53.050 -0.006 0.000 0.893 110 N CB -0.996 37.486 38.487 -0.008 0.000 1.025 110 N HN 0.264 nan 8.380 nan 0.000 0.456 111 L N -0.040 121.188 121.223 0.009 0.000 3.064 111 L HA 0.257 4.597 4.340 -0.000 0.000 0.233 111 L C 0.282 177.166 176.870 0.023 0.000 1.333 111 L CA -0.167 54.684 54.840 0.018 0.000 1.140 111 L CB 0.285 42.353 42.059 0.014 0.000 1.519 111 L HN -0.133 nan 8.230 nan 0.000 0.493 112 S N -0.336 115.377 115.700 0.021 0.000 2.356 112 S HA 0.524 4.994 4.470 -0.000 0.000 0.171 112 S C 0.990 175.598 174.600 0.014 0.000 1.399 112 S CA 0.034 58.249 58.200 0.026 0.000 1.225 112 S CB 0.617 63.836 63.200 0.032 0.000 1.271 112 S HN 0.446 nan 8.310 nan 0.000 0.427 113 A N 6.139 128.965 122.820 0.011 0.000 2.250 113 A HA -0.205 4.115 4.320 -0.000 0.000 0.259 113 A C -0.702 176.851 177.584 -0.052 0.000 2.387 113 A CA 2.730 54.754 52.037 -0.022 0.000 0.996 113 A CB -2.428 16.544 19.000 -0.047 0.000 0.701 113 A HN 0.606 nan 8.150 nan 0.000 0.499 114 P HA -0.228 nan 4.420 nan 0.000 0.222 114 P C 1.484 178.765 177.300 -0.032 0.000 1.154 114 P CA 1.897 64.960 63.100 -0.062 0.000 0.874 114 P CB -0.248 31.439 31.700 -0.022 0.000 0.787 115 L N -1.470 119.746 121.223 -0.010 0.000 1.976 115 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 115 L C 2.421 179.280 176.870 -0.018 0.000 1.071 115 L CA 1.558 56.397 54.840 -0.002 0.000 0.746 115 L CB -1.478 40.583 42.059 0.003 0.000 0.890 115 L HN -0.122 nan 8.230 nan 0.000 0.432 116 V N 0.245 120.145 119.914 -0.024 0.000 2.317 116 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 116 V C 2.767 178.833 176.094 -0.047 0.000 1.065 116 V CA 1.920 64.202 62.300 -0.031 0.000 1.049 116 V CB -1.471 30.339 31.823 -0.021 0.000 0.651 116 V HN 0.506 nan 8.190 nan 0.000 0.450 117 A N -0.369 122.411 122.820 -0.067 0.000 1.841 117 A HA -0.327 3.993 4.320 -0.000 0.000 0.216 117 A C 2.210 179.743 177.584 -0.085 0.000 1.199 117 A CA 2.335 54.310 52.037 -0.103 0.000 0.621 117 A CB -0.776 18.127 19.000 -0.162 0.000 0.835 117 A HN 0.607 nan 8.150 nan 0.000 0.445 118 Q N -1.148 118.618 119.800 -0.056 0.000 2.065 118 Q HA -0.295 4.045 4.340 -0.000 0.000 0.213 118 Q C 2.272 178.270 176.000 -0.003 0.000 1.012 118 Q CA 2.117 57.919 55.803 -0.002 0.000 0.876 118 Q CB -0.352 28.421 28.738 0.059 0.000 0.954 118 Q HN 0.652 nan 8.270 nan 0.000 0.413 119 R N 0.328 120.817 120.500 -0.018 0.000 2.371 119 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 119 R C 1.289 177.560 176.300 -0.048 0.000 1.132 119 R CA 0.763 56.842 56.100 -0.035 0.000 1.027 119 R CB 0.152 30.427 30.300 -0.042 0.000 0.848 119 R HN 0.165 nan 8.270 nan 0.000 0.479 120 V N -0.927 118.959 119.914 -0.047 0.000 3.013 120 V HA 0.093 4.213 4.120 -0.000 0.000 0.238 120 V C 2.033 178.108 176.094 -0.032 0.000 1.161 120 V CA 1.075 63.346 62.300 -0.049 0.000 1.170 120 V CB 0.507 32.298 31.823 -0.055 0.000 0.917 120 V HN 0.398 nan 8.190 nan 0.000 0.478 121 A N -0.049 122.745 122.820 -0.043 0.000 1.972 121 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 121 A C 1.984 179.572 177.584 0.008 0.000 1.169 121 A CA 1.818 53.833 52.037 -0.036 0.000 0.635 121 A CB -0.402 18.555 19.000 -0.072 0.000 0.810 121 A HN 0.619 nan 8.150 nan 0.000 0.446 122 E N -0.183 120.027 120.200 0.017 0.000 2.097 122 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 122 E C 2.285 178.914 176.600 0.048 0.000 1.000 122 E CA 1.675 58.098 56.400 0.038 0.000 0.804 122 E CB -0.223 29.484 29.700 0.012 0.000 0.740 122 E HN 0.778 nan 8.360 nan 0.000 0.454 123 Q N 0.235 120.050 119.800 0.025 0.000 2.049 123 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 123 Q C 2.477 178.580 176.000 0.171 0.000 0.971 123 Q CA 1.217 57.056 55.803 0.060 0.000 0.833 123 Q CB -0.199 28.506 28.738 -0.054 0.000 0.896 123 Q HN 0.397 nan 8.270 nan 0.000 0.434 124 I N 0.712 121.349 120.570 0.113 0.000 2.179 124 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 124 I C 1.716 177.915 176.117 0.136 0.000 1.088 124 I CA 1.288 62.669 61.300 0.136 0.000 1.357 124 I CB -0.651 37.406 38.000 0.094 0.000 1.051 124 I HN 0.125 nan 8.210 nan 0.000 0.409 125 E N 0.983 121.234 120.200 0.086 0.000 2.448 125 E HA -0.157 4.193 4.350 -0.000 0.000 0.203 125 E C 1.166 177.827 176.600 0.102 0.000 1.046 125 E CA 0.693 57.135 56.400 0.070 0.000 0.871 125 E CB -0.099 29.624 29.700 0.038 0.000 0.790 125 E HN 0.483 nan 8.360 nan 0.000 0.545 126 R N 0.629 121.217 120.500 0.146 0.000 2.700 126 R HA 0.207 4.547 4.340 -0.000 0.000 0.377 126 R C -0.778 175.608 176.300 0.143 0.000 1.130 126 R CA -0.496 55.700 56.100 0.161 0.000 1.055 126 R CB 0.392 30.831 30.300 0.231 0.000 1.387 126 R HN -0.086 nan 8.270 nan 0.000 0.580 127 R N 0.423 120.991 120.500 0.113 0.000 2.032 127 R HA -0.225 4.115 4.340 -0.000 0.000 0.322 127 R C -1.118 175.128 176.300 -0.090 0.000 1.173 127 R CA 0.918 57.036 56.100 0.030 0.000 1.133 127 R CB -1.023 29.247 30.300 -0.050 0.000 3.148 127 R HN 0.212 nan 8.270 nan 0.000 0.502 128 F N -0.102 119.865 119.950 0.029 0.000 2.668 128 F HA 0.519 5.046 4.527 -0.000 0.000 0.309 128 F C -0.045 175.764 175.800 0.014 0.000 1.117 128 F CA -0.714 57.296 58.000 0.016 0.000 0.951 128 F CB 1.538 40.546 39.000 0.013 0.000 1.323 128 F HN 0.519 nan 8.300 nan 0.000 0.451 129 A N 2.199 125.180 122.820 0.268 0.000 2.524 129 A HA 0.284 4.604 4.320 -0.000 0.000 0.271 129 A C 0.916 178.578 177.584 0.130 0.000 1.097 129 A CA 0.048 52.173 52.037 0.146 0.000 0.791 129 A CB -0.516 18.558 19.000 0.124 0.000 1.028 129 A HN 0.708 nan 8.150 nan 0.000 0.518 130 V N 4.431 124.404 119.914 0.098 0.000 2.231 130 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 130 V C 2.638 178.762 176.094 0.049 0.000 1.054 130 V CA 2.593 64.939 62.300 0.077 0.000 1.015 130 V CB -1.032 30.833 31.823 0.070 0.000 0.638 130 V HN 1.052 nan 8.190 nan 0.000 0.444 131 R N 0.341 120.865 120.500 0.042 0.000 2.105 131 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 131 R C 2.472 178.778 176.300 0.011 0.000 1.135 131 R CA 1.998 58.111 56.100 0.022 0.000 0.967 131 R CB -0.381 29.931 30.300 0.021 0.000 0.861 131 R HN 0.490 nan 8.270 nan 0.000 0.442 132 R N -0.250 120.267 120.500 0.028 0.000 2.148 132 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 132 R C 1.903 178.197 176.300 -0.011 0.000 1.103 132 R CA 1.212 57.324 56.100 0.019 0.000 0.983 132 R CB -0.146 30.187 30.300 0.055 0.000 0.874 132 R HN 0.344 nan 8.270 nan 0.000 0.451 133 A N 1.290 124.105 122.820 -0.008 0.000 1.872 133 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 133 A C 1.919 179.475 177.584 -0.046 0.000 1.187 133 A CA 0.784 52.791 52.037 -0.050 0.000 0.614 133 A CB -0.245 18.736 19.000 -0.032 0.000 0.826 133 A HN 0.190 nan 8.150 nan 0.000 0.442 134 I N 0.179 120.732 120.570 -0.029 0.000 2.060 134 I HA -0.176 3.994 4.170 -0.000 0.000 0.233 134 I C 1.844 177.929 176.117 -0.054 0.000 1.054 134 I CA 1.429 62.706 61.300 -0.038 0.000 1.318 134 I CB -1.473 36.510 38.000 -0.029 0.000 1.054 134 I HN 0.257 nan 8.210 nan 0.000 0.395 135 K N 0.445 120.814 120.400 -0.053 0.000 2.675 135 K HA -0.187 4.133 4.320 -0.000 0.000 0.194 135 K C 1.663 178.232 176.600 -0.053 0.000 1.029 135 K CA 0.580 56.830 56.287 -0.062 0.000 0.980 135 K CB 0.004 32.471 32.500 -0.054 0.000 0.803 135 K HN 0.471 nan 8.250 nan 0.000 0.493 136 Q N -1.638 118.131 119.800 -0.052 0.000 2.527 136 Q HA 0.128 4.468 4.340 -0.000 0.000 0.252 136 Q C 1.720 177.688 176.000 -0.054 0.000 0.827 136 Q CA 0.298 56.070 55.803 -0.052 0.000 0.979 136 Q CB 0.221 28.925 28.738 -0.058 0.000 1.248 136 Q HN 0.232 nan 8.270 nan 0.000 0.578 137 A N 0.306 123.092 122.820 -0.056 0.000 1.978 137 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 137 A C 1.558 179.117 177.584 -0.042 0.000 1.170 137 A CA 1.561 53.567 52.037 -0.051 0.000 0.636 137 A CB -0.248 18.722 19.000 -0.049 0.000 0.810 137 A HN 0.239 nan 8.150 nan 0.000 0.448 138 V N -0.372 119.513 119.914 -0.048 0.000 3.331 138 V HA 0.062 4.182 4.120 -0.000 0.000 0.332 138 V C 1.646 177.714 176.094 -0.045 0.000 1.341 138 V CA 1.106 63.378 62.300 -0.046 0.000 1.218 138 V CB 0.036 31.817 31.823 -0.070 0.000 1.152 138 V HN 0.576 nan 8.190 nan 0.000 0.445 139 Q N 0.755 120.530 119.800 -0.041 0.000 2.481 139 Q HA 0.165 4.505 4.340 -0.000 0.000 0.219 139 Q C 2.232 178.215 176.000 -0.028 0.000 0.920 139 Q CA 0.818 56.600 55.803 -0.036 0.000 0.915 139 Q CB -0.068 28.647 28.738 -0.038 0.000 1.057 139 Q HN 0.424 nan 8.270 nan 0.000 0.581 140 R N -0.354 120.127 120.500 -0.032 0.000 2.103 140 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 140 R C 1.685 177.974 176.300 -0.019 0.000 1.142 140 R CA 1.740 57.823 56.100 -0.029 0.000 0.960 140 R CB -0.218 30.061 30.300 -0.036 0.000 0.858 140 R HN 0.190 nan 8.270 nan 0.000 0.439 141 V N 0.713 120.618 119.914 -0.015 0.000 2.239 141 V HA -0.272 3.848 4.120 -0.000 0.000 0.236 141 V C 2.455 178.550 176.094 0.002 0.000 1.040 141 V CA 1.699 63.998 62.300 -0.001 0.000 0.996 141 V CB -0.452 31.376 31.823 0.008 0.000 0.640 141 V HN 0.307 nan 8.190 nan 0.000 0.456 142 M N -0.066 119.535 119.600 0.002 0.000 2.143 142 M HA -0.255 4.225 4.480 -0.000 0.000 0.258 142 M C 2.120 178.420 176.300 -0.000 0.000 1.071 142 M CA 2.003 57.306 55.300 0.005 0.000 1.088 142 M CB -1.390 31.208 32.600 -0.003 0.000 1.360 142 M HN 0.604 nan 8.290 nan 0.000 0.404 143 E N 0.818 121.013 120.200 -0.008 0.000 2.017 143 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 143 E C 1.622 178.218 176.600 -0.007 0.000 0.997 143 E CA 1.911 58.305 56.400 -0.009 0.000 0.804 143 E CB 0.002 29.693 29.700 -0.015 0.000 0.757 143 E HN 0.549 nan 8.360 nan 0.000 0.448 144 S N -0.103 115.593 115.700 -0.007 0.000 2.711 144 S HA 0.146 4.616 4.470 -0.000 0.000 0.237 144 S C 0.648 175.246 174.600 -0.002 0.000 0.971 144 S CA 0.324 58.520 58.200 -0.006 0.000 0.964 144 S CB -0.539 62.657 63.200 -0.007 0.000 0.775 144 S HN 0.598 nan 8.310 nan 0.000 0.540 145 G N -0.579 108.222 108.800 0.000 0.000 2.895 145 G HA2 0.476 4.436 3.960 -0.000 0.000 0.686 145 G HA3 0.476 4.436 3.960 -0.000 0.000 0.686 145 G C -0.478 174.429 174.900 0.011 0.000 1.108 145 G CA -0.719 44.383 45.100 0.004 0.000 0.761 145 G HN 1.814 nan 8.290 nan 0.000 0.611 146 A N 1.641 124.472 122.820 0.019 0.000 2.555 146 A HA 0.697 5.017 4.320 -0.000 0.000 0.299 146 A C 0.353 177.972 177.584 0.058 0.000 0.962 146 A CA 0.449 52.508 52.037 0.037 0.000 0.646 146 A CB 0.355 19.386 19.000 0.052 0.000 1.327 146 A HN 1.088 nan 8.150 nan 0.000 0.428 147 K N 0.172 120.628 120.400 0.094 0.000 2.361 147 K HA 0.382 4.702 4.320 -0.000 0.000 0.194 147 K C 0.761 177.540 176.600 0.297 0.000 1.032 147 K CA 1.061 57.446 56.287 0.164 0.000 1.048 147 K CB 1.090 33.657 32.500 0.112 0.000 0.842 147 K HN 1.509 nan 8.250 nan 0.000 0.526 148 G N 0.093 109.052 108.800 0.264 0.000 2.489 148 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 148 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 148 G C -1.877 173.113 174.900 0.150 0.000 1.487 148 G CA -0.237 44.987 45.100 0.207 0.000 0.795 148 G HN 0.117 nan 8.290 nan 0.000 0.513 149 A N 0.444 123.303 122.820 0.065 0.000 2.547 149 A HA 0.748 5.068 4.320 -0.000 0.000 0.300 149 A C -1.113 176.459 177.584 -0.020 0.000 1.061 149 A CA -0.491 51.578 52.037 0.054 0.000 0.808 149 A CB 1.610 20.632 19.000 0.037 0.000 1.304 149 A HN 0.968 nan 8.150 nan 0.000 0.393 150 K N 2.140 122.540 120.400 0.001 0.000 2.471 150 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 150 K C -1.922 174.668 176.600 -0.016 0.000 0.938 150 K CA -0.469 55.757 56.287 -0.103 0.000 0.796 150 K CB 2.211 34.589 32.500 -0.203 0.000 1.161 150 K HN 0.573 nan 8.250 nan 0.000 0.425 151 V N 5.865 125.744 119.914 -0.058 0.000 2.735 151 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 151 V C -0.531 175.575 176.094 0.020 0.000 1.061 151 V CA -0.727 61.584 62.300 0.019 0.000 0.913 151 V CB 1.910 33.730 31.823 -0.005 0.000 1.005 151 V HN 0.709 nan 8.190 nan 0.000 0.428 152 I N 3.826 124.450 120.570 0.090 0.000 3.108 152 I HA 0.734 4.904 4.170 -0.000 0.000 0.312 152 I C -1.038 175.130 176.117 0.086 0.000 1.095 152 I CA -1.062 60.310 61.300 0.120 0.000 1.000 152 I CB 2.416 40.528 38.000 0.186 0.000 1.229 152 I HN 0.247 nan 8.210 nan 0.000 0.454 153 V N 1.248 121.217 119.914 0.093 0.000 3.087 153 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 153 V C -0.157 175.988 176.094 0.085 0.000 1.187 153 V CA -0.522 61.817 62.300 0.065 0.000 0.999 153 V CB 2.408 34.262 31.823 0.051 0.000 1.049 153 V HN 0.909 nan 8.190 nan 0.000 0.431 154 S N 2.450 118.197 115.700 0.077 0.000 2.686 154 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 154 S C 0.470 175.120 174.600 0.084 0.000 1.194 154 S CA 0.274 58.528 58.200 0.091 0.000 0.990 154 S CB 1.355 64.615 63.200 0.100 0.000 1.029 154 S HN 1.348 nan 8.310 nan 0.000 0.560 155 G N -0.737 108.113 108.800 0.084 0.000 2.621 155 G HA2 0.444 4.404 3.960 -0.000 0.000 0.271 155 G HA3 0.444 4.404 3.960 -0.000 0.000 0.271 155 G C -0.200 174.764 174.900 0.108 0.000 1.236 155 G CA -0.790 44.360 45.100 0.084 0.000 0.958 155 G HN 0.895 nan 8.290 nan 0.000 0.512 156 R N -1.765 118.798 120.500 0.104 0.000 3.644 156 R HA -0.148 4.192 4.340 -0.000 0.000 0.308 156 R C 0.160 176.548 176.300 0.147 0.000 1.161 156 R CA 0.234 56.415 56.100 0.136 0.000 0.819 156 R CB -2.034 28.397 30.300 0.220 0.000 1.363 156 R HN 0.539 nan 8.270 nan 0.000 0.479 157 I N 0.848 121.477 120.570 0.100 0.000 2.752 157 I HA -0.006 4.164 4.170 -0.000 0.000 0.287 157 I C 1.709 177.845 176.117 0.032 0.000 1.188 157 I CA 1.547 62.898 61.300 0.086 0.000 1.427 157 I CB 0.477 38.517 38.000 0.066 0.000 1.365 157 I HN 0.455 nan 8.210 nan 0.000 0.585 158 G N 4.500 113.311 108.800 0.017 0.000 2.283 158 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.280 158 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.280 158 G C 0.992 175.799 174.900 -0.155 0.000 1.029 158 G CA 0.509 45.578 45.100 -0.051 0.000 0.840 158 G HN 1.620 nan 8.290 nan 0.000 0.505 159 G N -1.517 107.123 108.800 -0.266 0.000 2.337 159 G HA2 0.066 4.026 3.960 -0.000 0.000 0.290 159 G HA3 0.066 4.026 3.960 -0.000 0.000 0.290 159 G C 1.171 175.935 174.900 -0.227 0.000 1.003 159 G CA 1.310 46.085 45.100 -0.542 0.000 0.825 159 G HN 2.253 nan 8.290 nan 0.000 0.509 160 A N -0.929 121.838 122.820 -0.088 0.000 2.311 160 A HA 0.639 4.959 4.320 -0.000 0.000 0.269 160 A C 1.427 179.006 177.584 -0.008 0.000 1.514 160 A CA 1.395 53.407 52.037 -0.041 0.000 0.827 160 A CB 0.213 19.206 19.000 -0.011 0.000 1.358 160 A HN 0.763 nan 8.150 nan 0.000 0.549 161 E N -3.135 117.070 120.200 0.008 0.000 2.441 161 E HA 0.055 4.405 4.350 -0.000 0.000 0.207 161 E C 0.390 177.007 176.600 0.028 0.000 0.803 161 E CA 0.033 56.447 56.400 0.023 0.000 1.240 161 E CB 0.275 29.983 29.700 0.013 0.000 1.233 161 E HN 0.524 nan 8.360 nan 0.000 0.590 162 Q N 2.014 121.826 119.800 0.021 0.000 2.844 162 Q HA 0.356 4.696 4.340 -0.000 0.000 0.235 162 Q C -0.891 175.126 176.000 0.029 0.000 1.336 162 Q CA -0.105 55.711 55.803 0.022 0.000 1.026 162 Q CB 0.234 28.980 28.738 0.015 0.000 1.513 162 Q HN 0.312 nan 8.270 nan 0.000 0.577 163 A N 3.124 125.968 122.820 0.040 0.000 2.561 163 A HA 0.132 4.452 4.320 -0.000 0.000 0.234 163 A C 0.488 178.098 177.584 0.044 0.000 1.055 163 A CA 0.299 52.366 52.037 0.051 0.000 0.756 163 A CB 0.408 19.445 19.000 0.061 0.000 0.986 163 A HN 0.895 nan 8.150 nan 0.000 0.505 164 R N -0.231 120.298 120.500 0.049 0.000 2.081 164 R HA 0.501 4.841 4.340 -0.000 0.000 0.158 164 R C -0.459 175.873 176.300 0.054 0.000 1.886 164 R CA 0.742 56.869 56.100 0.045 0.000 1.479 164 R CB 0.564 30.890 30.300 0.044 0.000 1.254 164 R HN 0.829 nan 8.270 nan 0.000 0.475 165 T N -0.441 114.152 114.554 0.066 0.000 2.948 165 T HA -0.026 4.324 4.350 -0.000 0.000 0.304 165 T C -2.111 172.647 174.700 0.097 0.000 1.767 165 T CA -0.694 61.455 62.100 0.082 0.000 1.010 165 T CB 0.644 69.558 68.868 0.077 0.000 2.045 165 T HN 0.276 nan 8.240 nan 0.000 0.542 166 E N 1.204 121.475 120.200 0.118 0.000 3.284 166 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 166 E C -1.104 175.598 176.600 0.170 0.000 1.218 166 E CA -0.450 56.026 56.400 0.127 0.000 0.925 166 E CB 0.187 29.935 29.700 0.081 0.000 1.409 166 E HN 0.519 nan 8.360 nan 0.000 0.388 167 W N 3.130 124.426 121.300 -0.007 0.000 2.345 167 W HA 0.338 4.998 4.660 -0.000 0.000 0.346 167 W C -0.358 176.145 176.519 -0.026 0.000 1.243 167 W CA 1.044 58.375 57.345 -0.024 0.000 1.327 167 W CB 0.508 29.948 29.460 -0.033 0.000 1.187 167 W HN 0.486 nan 8.180 nan 0.000 0.588 168 A N 3.737 126.174 122.820 -0.639 0.000 2.246 168 A HA 0.605 4.925 4.320 -0.000 0.000 0.302 168 A C -1.199 176.033 177.584 -0.586 0.000 0.999 168 A CA -0.215 51.431 52.037 -0.652 0.000 0.998 168 A CB -0.416 18.415 19.000 -0.281 0.000 1.183 168 A HN 1.556 nan 8.150 nan 0.000 0.351 169 A N 1.549 123.957 122.820 -0.686 0.000 2.539 169 A HA 1.048 5.368 4.320 -0.000 0.000 0.272 169 A C -0.364 177.050 177.584 -0.283 0.000 1.286 169 A CA -0.274 51.522 52.037 -0.402 0.000 0.792 169 A CB 1.543 20.320 19.000 -0.372 0.000 1.355 169 A HN 1.671 nan 8.150 nan 0.000 0.472 170 Q N -2.332 117.361 119.800 -0.179 0.000 2.646 170 Q HA 0.440 4.780 4.340 -0.000 0.000 0.260 170 Q C 0.042 176.003 176.000 -0.065 0.000 0.975 170 Q CA 0.577 56.310 55.803 -0.117 0.000 0.936 170 Q CB 1.024 29.706 28.738 -0.093 0.000 1.591 170 Q HN 2.675 nan 8.270 nan 0.000 0.412 171 G N 2.980 111.754 108.800 -0.043 0.000 2.652 171 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.278 171 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.278 171 G C -0.635 174.241 174.900 -0.042 0.000 1.263 171 G CA 0.203 45.300 45.100 -0.005 0.000 0.966 171 G HN 0.591 nan 8.290 nan 0.000 0.544 172 R N -0.919 119.535 120.500 -0.078 0.000 2.808 172 R HA 0.635 4.975 4.340 -0.000 0.000 0.272 172 R C -0.993 174.969 176.300 -0.564 0.000 0.995 172 R CA -0.197 55.709 56.100 -0.324 0.000 0.917 172 R CB 2.413 32.460 30.300 -0.422 0.000 1.217 172 R HN 0.769 nan 8.270 nan 0.000 0.471 173 V N 1.466 121.021 119.914 -0.599 0.000 4.475 173 V HA 0.097 4.217 4.120 -0.000 0.000 0.718 173 V C -2.323 173.558 176.094 -0.355 0.000 2.112 173 V CA -0.739 61.290 62.300 -0.451 0.000 3.229 173 V CB 1.134 32.832 31.823 -0.208 0.000 1.020 173 V HN 0.682 nan 8.190 nan 0.000 0.655 174 P HA 0.200 nan 4.420 nan 0.000 0.256 174 P C 0.969 178.226 177.300 -0.071 0.000 1.688 174 P CA -0.013 62.962 63.100 -0.210 0.000 1.162 174 P CB 1.193 32.803 31.700 -0.149 0.000 1.870 175 L N 2.476 123.666 121.223 -0.056 0.000 1.971 175 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 175 L C 2.455 179.449 176.870 0.206 0.000 1.072 175 L CA 2.024 56.919 54.840 0.093 0.000 0.758 175 L CB -1.894 40.235 42.059 0.117 0.000 0.889 175 L HN 0.468 nan 8.230 nan 0.000 0.433 176 H N -1.577 117.576 119.070 0.138 0.000 2.554 176 H HA -0.088 4.468 4.556 -0.000 0.000 0.292 176 H C 0.095 175.500 175.328 0.127 0.000 1.066 176 H CA 0.216 56.375 56.048 0.186 0.000 1.206 176 H CB -0.578 29.263 29.762 0.131 0.000 1.351 176 H HN 0.310 nan 8.280 nan 0.000 0.598 177 T N 1.130 115.787 114.554 0.171 0.000 2.837 177 T HA 0.083 4.433 4.350 -0.000 0.000 0.285 177 T C 1.051 175.731 174.700 -0.032 0.000 0.984 177 T CA -0.728 61.423 62.100 0.084 0.000 1.049 177 T CB 1.837 70.772 68.868 0.112 0.000 0.947 177 T HN 0.023 nan 8.240 nan 0.000 0.472 178 L N 2.608 123.775 121.223 -0.093 0.000 2.102 178 L HA 0.095 4.435 4.340 -0.000 0.000 0.202 178 L C 2.426 179.241 176.870 -0.091 0.000 1.076 178 L CA 1.619 56.343 54.840 -0.193 0.000 0.761 178 L CB -0.972 40.979 42.059 -0.180 0.000 0.921 178 L HN 0.690 nan 8.230 nan 0.000 0.444 179 R N 0.217 120.699 120.500 -0.030 0.000 2.340 179 R HA 0.186 4.526 4.340 -0.000 0.000 0.215 179 R C 1.416 177.719 176.300 0.005 0.000 1.017 179 R CA 0.682 56.773 56.100 -0.015 0.000 1.111 179 R CB -0.368 29.928 30.300 -0.006 0.000 1.049 179 R HN 0.140 nan 8.270 nan 0.000 0.490 180 A N 1.584 124.441 122.820 0.061 0.000 2.167 180 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 180 A C 0.638 178.262 177.584 0.068 0.000 1.151 180 A CA 0.285 52.423 52.037 0.169 0.000 0.735 180 A CB -0.438 18.819 19.000 0.429 0.000 0.802 180 A HN 0.681 nan 8.150 nan 0.000 0.467 181 N N -0.602 118.112 118.700 0.023 0.000 2.664 181 N HA -0.170 4.570 4.740 -0.000 0.000 0.296 181 N C -0.846 174.704 175.510 0.066 0.000 1.153 181 N CA 0.640 53.696 53.050 0.010 0.000 0.765 181 N CB -1.058 37.406 38.487 -0.039 0.000 0.962 181 N HN 0.478 nan 8.380 nan 0.000 0.564 182 I N 1.196 121.842 120.570 0.127 0.000 2.465 182 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 182 I C 0.107 176.304 176.117 0.133 0.000 1.014 182 I CA -1.005 60.409 61.300 0.190 0.000 1.093 182 I CB 1.509 39.688 38.000 0.298 0.000 1.267 182 I HN 0.341 nan 8.210 nan 0.000 0.431 183 D N 4.797 125.271 120.400 0.122 0.000 2.304 183 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 183 D C -1.159 175.194 176.300 0.088 0.000 1.089 183 D CA 0.376 54.434 54.000 0.097 0.000 0.910 183 D CB 1.169 42.013 40.800 0.073 0.000 1.199 183 D HN 0.322 nan 8.370 nan 0.000 0.426 184 Y N 0.535 120.774 120.300 -0.102 0.000 2.773 184 Y HA 0.629 5.179 4.550 -0.000 0.000 0.323 184 Y C -0.498 175.334 175.900 -0.114 0.000 1.183 184 Y CA -0.383 57.567 58.100 -0.249 0.000 1.144 184 Y CB 2.081 40.336 38.460 -0.341 0.000 1.340 184 Y HN 0.464 nan 8.280 nan 0.000 0.531 185 G N 2.429 110.550 108.800 -1.132 0.000 2.040 185 G HA2 0.149 4.109 3.960 -0.000 0.000 0.195 185 G HA3 0.149 4.109 3.960 -0.000 0.000 0.195 185 G C -2.092 172.453 174.900 -0.592 0.000 2.245 185 G CA -0.844 43.883 45.100 -0.622 0.000 0.911 185 G HN 0.731 nan 8.290 nan 0.000 0.566 186 F N 2.961 122.506 119.950 -0.675 0.000 2.389 186 F HA 0.752 5.279 4.527 -0.000 0.000 0.337 186 F C 0.260 175.962 175.800 -0.163 0.000 1.112 186 F CA 0.185 57.980 58.000 -0.343 0.000 1.192 186 F CB 1.389 40.280 39.000 -0.181 0.000 1.185 186 F HN 0.805 nan 8.300 nan 0.000 0.552 187 A N 7.018 129.316 122.820 -0.869 0.000 2.408 187 A HA 0.560 4.880 4.320 -0.000 0.000 0.295 187 A C -1.169 175.941 177.584 -0.791 0.000 1.040 187 A CA -0.837 50.871 52.037 -0.547 0.000 0.707 187 A CB 0.830 19.662 19.000 -0.281 0.000 1.235 187 A HN 0.709 nan 8.150 nan 0.000 0.418 188 L N 0.655 121.669 121.223 -0.349 0.000 2.394 188 L HA 0.548 4.888 4.340 -0.000 0.000 0.229 188 L C 0.924 177.690 176.870 -0.172 0.000 1.225 188 L CA 0.735 55.469 54.840 -0.176 0.000 0.829 188 L CB 0.263 42.339 42.059 0.028 0.000 1.195 188 L HN 1.147 nan 8.230 nan 0.000 0.548 189 A N 0.820 123.578 122.820 -0.104 0.000 2.893 189 A HA 0.373 4.693 4.320 -0.000 0.000 0.298 189 A C -0.231 177.290 177.584 -0.104 0.000 1.227 189 A CA -0.622 51.357 52.037 -0.096 0.000 0.845 189 A CB 0.303 19.245 19.000 -0.096 0.000 1.430 189 A HN 0.634 nan 8.150 nan 0.000 0.493 190 R N 1.396 121.841 120.500 -0.092 0.000 2.401 190 R HA 0.478 4.818 4.340 -0.000 0.000 0.299 190 R C 0.676 176.883 176.300 -0.155 0.000 1.064 190 R CA 1.333 57.368 56.100 -0.109 0.000 1.000 190 R CB 0.577 30.834 30.300 -0.071 0.000 0.973 190 R HN 0.807 nan 8.270 nan 0.000 0.438 191 T N -1.968 112.426 114.554 -0.266 0.000 2.626 191 T HA 0.211 4.561 4.350 -0.000 0.000 0.279 191 T C 0.975 175.492 174.700 -0.305 0.000 0.983 191 T CA -0.755 61.112 62.100 -0.388 0.000 1.059 191 T CB 1.299 69.569 68.868 -0.997 0.000 1.396 191 T HN 0.393 nan 8.240 nan 0.000 0.519 192 T N -0.133 114.300 114.554 -0.201 0.000 3.023 192 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 192 T C 0.322 175.106 174.700 0.141 0.000 1.093 192 T CA 0.781 62.934 62.100 0.087 0.000 1.129 192 T CB -0.754 68.289 68.868 0.292 0.000 0.899 192 T HN 0.750 nan 8.240 nan 0.000 0.491 193 Y N 0.825 121.133 120.300 0.013 0.000 2.915 193 Y HA 0.644 5.194 4.550 -0.000 0.000 0.350 193 Y C 0.837 176.748 175.900 0.018 0.000 1.061 193 Y CA -1.476 56.632 58.100 0.014 0.000 1.179 193 Y CB -0.203 38.265 38.460 0.013 0.000 1.180 193 Y HN 0.213 nan 8.280 nan 0.000 0.605 194 G N 0.616 109.384 108.800 -0.054 0.000 2.907 194 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 194 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 194 G C -0.346 174.476 174.900 -0.130 0.000 1.448 194 G CA -0.432 44.635 45.100 -0.054 0.000 0.911 194 G HN 0.724 nan 8.290 nan 0.000 0.553 195 V N 0.619 120.496 119.914 -0.063 0.000 3.336 195 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 195 V C 1.407 177.481 176.094 -0.033 0.000 1.073 195 V CA -0.706 61.558 62.300 -0.060 0.000 1.074 195 V CB 1.215 33.039 31.823 0.001 0.000 1.161 195 V HN 0.746 nan 8.190 nan 0.000 0.460 196 L N 0.146 121.355 121.223 -0.023 0.000 2.692 196 L HA 0.796 5.136 4.340 -0.000 0.000 0.213 196 L C 0.601 177.504 176.870 0.055 0.000 1.546 196 L CA 1.018 55.865 54.840 0.011 0.000 2.855 196 L CB 0.126 42.176 42.059 -0.014 0.000 2.652 196 L HN 1.001 nan 8.230 nan 0.000 0.901 197 G N 0.215 109.001 108.800 -0.022 0.000 2.404 197 G HA2 0.339 4.299 3.960 -0.000 0.000 0.230 197 G HA3 0.339 4.299 3.960 -0.000 0.000 0.230 197 G C -1.502 173.300 174.900 -0.164 0.000 1.516 197 G CA -0.424 44.646 45.100 -0.051 0.000 1.026 197 G HN 0.246 nan 8.290 nan 0.000 0.660 198 V N 0.046 119.635 119.914 -0.542 0.000 2.680 198 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 198 V C -0.010 175.916 176.094 -0.279 0.000 1.052 198 V CA -1.237 60.885 62.300 -0.296 0.000 0.908 198 V CB 2.052 33.724 31.823 -0.252 0.000 1.001 198 V HN 0.740 nan 8.190 nan 0.000 0.431 199 K N 1.906 122.308 120.400 0.003 0.000 2.371 199 K HA 0.894 5.214 4.320 -0.000 0.000 0.251 199 K C -0.775 175.923 176.600 0.164 0.000 0.934 199 K CA -0.526 55.825 56.287 0.106 0.000 0.798 199 K CB 2.599 35.352 32.500 0.421 0.000 1.204 199 K HN 1.023 nan 8.250 nan 0.000 0.427 200 A N 2.234 125.084 122.820 0.050 0.000 2.435 200 A HA 0.776 5.096 4.320 -0.000 0.000 0.304 200 A C -1.869 175.861 177.584 0.243 0.000 1.064 200 A CA -0.624 51.528 52.037 0.192 0.000 0.727 200 A CB 0.910 19.916 19.000 0.011 0.000 1.284 200 A HN 0.573 nan 8.150 nan 0.000 0.415 201 Y N 0.952 121.294 120.300 0.069 0.000 2.470 201 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 201 Y C -0.491 175.467 175.900 0.095 0.000 1.021 201 Y CA -1.501 56.673 58.100 0.124 0.000 1.025 201 Y CB 1.913 40.456 38.460 0.138 0.000 1.266 201 Y HN 0.444 nan 8.280 nan 0.000 0.448 202 I N 4.051 124.769 120.570 0.247 0.000 2.476 202 I HA 0.154 4.324 4.170 -0.000 0.000 0.281 202 I C -0.618 175.654 176.117 0.258 0.000 1.040 202 I CA -0.859 60.561 61.300 0.200 0.000 1.094 202 I CB 0.818 38.890 38.000 0.121 0.000 1.219 202 I HN 0.428 nan 8.210 nan 0.000 0.450 203 F N 6.595 126.591 119.950 0.077 0.000 2.563 203 F HA 0.244 4.771 4.527 -0.000 0.000 0.363 203 F C 0.486 176.309 175.800 0.038 0.000 1.123 203 F CA 0.460 58.495 58.000 0.058 0.000 1.307 203 F CB 0.777 39.804 39.000 0.045 0.000 1.115 203 F HN 0.401 nan 8.300 nan 0.000 0.592 204 L N 2.650 123.771 121.223 -0.170 0.000 2.463 204 L HA 0.413 4.753 4.340 -0.000 0.000 0.208 204 L C 0.926 177.624 176.870 -0.287 0.000 1.082 204 L CA 0.358 55.100 54.840 -0.163 0.000 0.997 204 L CB -0.690 41.334 42.059 -0.058 0.000 1.953 204 L HN 0.648 nan 8.230 nan 0.000 0.499 205 G N -0.844 107.755 108.800 -0.336 0.000 3.175 205 G HA2 0.725 4.685 3.960 -0.000 0.000 0.255 205 G HA3 0.725 4.685 3.960 -0.000 0.000 0.255 205 G C -1.636 173.067 174.900 -0.329 0.000 1.352 205 G CA -0.038 44.892 45.100 -0.282 0.000 1.037 205 G HN -0.013 nan 8.290 nan 0.000 0.556 206 E N -2.664 117.427 120.200 -0.182 0.000 2.454 206 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 206 E C 0.348 176.910 176.600 -0.064 0.000 1.029 206 E CA -0.441 55.886 56.400 -0.122 0.000 0.831 206 E CB 2.345 31.981 29.700 -0.107 0.000 1.405 206 E HN 0.568 nan 8.360 nan 0.000 0.463 207 V N -1.879 118.014 119.914 -0.036 0.000 0.417 207 V HA -0.443 3.677 4.120 -0.000 0.000 0.090 207 V C 0.525 176.607 176.094 -0.020 0.000 2.688 207 V CA 2.525 64.812 62.300 -0.021 0.000 3.781 207 V CB -2.448 29.363 31.823 -0.020 0.000 1.055 207 V HN 0.861 nan 8.190 nan 0.000 1.103 208 I N 0.000 120.552 120.570 -0.030 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494