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 3i9d_1_F 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 IFLGE 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 0.000 174.875 174.900 -0.042 0.000 0.946 2 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 3 N N 0.634 119.304 118.700 -0.049 0.000 3.100 3 N HA 0.498 5.238 4.740 0.000 0.000 0.344 3 N C -0.642 174.834 175.510 -0.056 0.000 1.413 3 N CA -0.387 52.632 53.050 -0.051 0.000 0.752 3 N CB 0.535 38.991 38.487 -0.051 0.000 1.519 3 N HN 0.118 nan 8.380 nan 0.000 0.620 4 K N -0.413 119.953 120.400 -0.056 0.000 7.454 4 K HA -0.161 4.159 4.320 0.000 0.000 0.649 4 K C -0.144 176.416 176.600 -0.067 0.000 2.590 4 K CA 0.461 56.710 56.287 -0.063 0.000 1.946 4 K CB -0.620 31.835 32.500 -0.075 0.000 2.011 4 K HN 0.616 nan 8.250 nan 0.000 0.289 5 I N 0.012 120.536 120.570 -0.077 0.000 3.501 5 I HA 0.338 4.508 4.170 0.000 0.000 0.297 5 I C 0.322 176.445 176.117 0.010 0.000 1.199 5 I CA -0.614 60.664 61.300 -0.037 0.000 0.987 5 I CB 0.754 38.721 38.000 -0.056 0.000 1.365 5 I HN 0.680 nan 8.210 nan 0.000 0.574 6 H N 3.280 122.361 119.070 0.018 0.000 2.742 6 H HA 0.291 4.847 4.556 0.000 0.000 0.302 6 H C -1.679 173.722 175.328 0.122 0.000 1.069 6 H CA -1.532 54.568 56.048 0.086 0.000 1.446 6 H CB 1.019 30.849 29.762 0.114 0.000 1.462 6 H HN 0.374 nan 8.280 nan 0.000 0.499 7 P HA -0.167 nan 4.420 nan 0.000 0.236 7 P C 0.599 178.111 177.300 0.355 0.000 1.172 7 P CA 0.815 64.123 63.100 0.347 0.000 0.759 7 P CB 0.438 32.304 31.700 0.278 0.000 0.843 8 I N 0.075 120.838 120.570 0.321 0.000 3.025 8 I HA 0.085 4.255 4.170 0.000 0.000 0.236 8 I C 2.708 178.802 176.117 -0.037 0.000 1.063 8 I CA 1.338 62.658 61.300 0.034 0.000 1.476 8 I CB -2.005 35.833 38.000 -0.270 0.000 1.331 8 I HN -0.019 nan 8.210 nan 0.000 0.457 9 G N 0.606 109.346 108.800 -0.101 0.000 2.532 9 G HA2 -0.326 3.634 3.960 0.000 0.000 0.222 9 G HA3 -0.326 3.634 3.960 0.000 0.000 0.222 9 G C 1.630 176.562 174.900 0.053 0.000 1.102 9 G CA 0.605 45.663 45.100 -0.070 0.000 0.742 9 G HN 0.270 nan 8.290 nan 0.000 0.577 10 F N 1.339 121.273 119.950 -0.027 0.000 2.163 10 F HA 0.121 4.648 4.527 0.000 0.000 0.297 10 F C 2.598 178.383 175.800 -0.024 0.000 1.094 10 F CA 0.941 58.940 58.000 -0.002 0.000 1.290 10 F CB 0.008 39.038 39.000 0.050 0.000 1.017 10 F HN -0.047 nan 8.300 nan 0.000 0.483 11 R N 0.039 120.503 120.500 -0.060 0.000 2.052 11 R HA -0.021 4.320 4.340 0.000 0.000 0.224 11 R C 2.100 178.283 176.300 -0.196 0.000 1.149 11 R CA 0.738 56.734 56.100 -0.173 0.000 0.962 11 R CB -1.351 28.924 30.300 -0.042 0.000 0.856 11 R HN 0.285 nan 8.270 nan 0.000 0.433 12 L N -0.165 120.927 121.223 -0.217 0.000 3.356 12 L HA -0.292 4.048 4.340 0.000 0.000 0.188 12 L C 1.439 178.085 176.870 -0.373 0.000 4.317 12 L CA 2.602 57.212 54.840 -0.384 0.000 0.554 12 L CB -1.935 39.828 42.059 -0.494 0.000 3.420 12 L HN 0.528 nan 8.230 nan 0.000 0.457 13 G N -0.171 108.459 108.800 -0.283 0.000 3.352 13 G HA2 0.319 4.279 3.960 0.000 0.000 0.236 13 G HA3 0.319 4.279 3.960 0.000 0.000 0.236 13 G C 0.377 175.244 174.900 -0.056 0.000 1.324 13 G CA 0.818 45.849 45.100 -0.115 0.000 1.404 13 G HN 0.592 nan 8.290 nan 0.000 0.542 14 I N -3.665 116.860 120.570 -0.075 0.000 1.743 14 I HA 0.037 4.207 4.170 0.000 0.000 0.317 14 I C 0.748 176.836 176.117 -0.049 0.000 2.983 14 I CA 0.073 61.350 61.300 -0.039 0.000 0.993 14 I CB -0.082 37.891 38.000 -0.045 0.000 2.313 14 I HN 0.148 nan 8.210 nan 0.000 0.692 15 T N 1.116 115.660 114.554 -0.015 0.000 8.709 15 T HA -0.270 4.080 4.350 0.000 0.000 0.337 15 T C 0.113 174.812 174.700 -0.003 0.000 1.937 15 T CA 2.077 64.179 62.100 0.003 0.000 2.878 15 T CB -0.780 68.097 68.868 0.015 0.000 2.537 15 T HN 0.971 nan 8.240 nan 0.000 1.198 16 R N 1.064 121.546 120.500 -0.029 0.000 3.958 16 R HA 0.347 4.687 4.340 0.000 0.000 0.304 16 R C -2.124 174.139 176.300 -0.061 0.000 1.016 16 R CA -0.265 55.811 56.100 -0.039 0.000 1.222 16 R CB 0.438 30.700 30.300 -0.064 0.000 1.304 16 R HN 0.186 nan 8.270 nan 0.000 0.462 17 D N 3.175 123.590 120.400 0.025 0.000 2.362 17 D HA 0.112 4.752 4.640 0.000 0.000 0.242 17 D C 0.213 176.595 176.300 0.136 0.000 1.132 17 D CA 0.351 54.431 54.000 0.133 0.000 0.907 17 D CB 0.520 41.425 40.800 0.174 0.000 1.195 17 D HN 0.246 nan 8.370 nan 0.000 0.429 18 W N 0.925 122.204 121.300 -0.035 0.000 2.456 18 W HA -0.121 4.539 4.660 0.000 0.000 0.343 18 W C 1.411 177.908 176.519 -0.036 0.000 1.211 18 W CA 0.454 57.769 57.345 -0.050 0.000 1.353 18 W CB 0.411 29.824 29.460 -0.078 0.000 1.189 18 W HN 0.574 nan 8.180 nan 0.000 0.587 19 E N 0.931 121.223 120.200 0.153 0.000 2.437 19 E HA 0.031 4.381 4.350 0.000 0.000 0.189 19 E C -0.397 176.281 176.600 0.129 0.000 1.054 19 E CA 0.273 56.724 56.400 0.085 0.000 0.874 19 E CB 0.322 30.031 29.700 0.014 0.000 1.011 19 E HN 0.226 nan 8.360 nan 0.000 0.474 20 S N 0.269 116.080 115.700 0.184 0.000 2.596 20 S HA 0.268 4.738 4.470 0.000 0.000 0.305 20 S C -1.911 172.689 174.600 -0.001 0.000 1.086 20 S CA -0.961 57.339 58.200 0.166 0.000 0.909 20 S CB 0.735 64.066 63.200 0.217 0.000 1.106 20 S HN 0.255 nan 8.310 nan 0.000 0.450 21 R N 3.419 123.898 120.500 -0.033 0.000 2.564 21 R HA 0.733 5.073 4.340 0.000 0.000 0.284 21 R C -1.541 174.696 176.300 -0.105 0.000 1.031 21 R CA -0.700 55.222 56.100 -0.297 0.000 0.904 21 R CB 0.396 30.572 30.300 -0.206 0.000 1.199 21 R HN 0.794 nan 8.270 nan 0.000 0.443 22 W N 1.995 123.182 121.300 -0.189 0.000 4.294 22 W HA 0.208 4.868 4.660 0.000 0.000 0.266 22 W C -1.676 174.710 176.519 -0.223 0.000 1.296 22 W CA -1.405 55.848 57.345 -0.153 0.000 1.302 22 W CB -0.522 28.862 29.460 -0.127 0.000 1.188 22 W HN 0.613 nan 8.180 nan 0.000 0.519 23 Y N 3.156 123.451 120.300 -0.009 0.000 2.459 23 Y HA 0.457 5.007 4.550 0.000 0.000 0.349 23 Y C -0.209 175.712 175.900 0.035 0.000 1.266 23 Y CA 1.318 59.364 58.100 -0.089 0.000 1.483 23 Y CB 0.856 39.282 38.460 -0.056 0.000 1.362 23 Y HN 0.671 nan 8.280 nan 0.000 0.628 24 A N 2.965 124.953 122.820 -1.387 0.000 2.555 24 A HA 0.561 4.881 4.320 0.000 0.000 0.297 24 A C -0.539 176.617 177.584 -0.713 0.000 1.060 24 A CA -0.312 51.311 52.037 -0.690 0.000 0.710 24 A CB 0.364 19.180 19.000 -0.306 0.000 1.282 24 A HN 1.234 nan 8.150 nan 0.000 0.399 25 G N 0.764 109.466 108.800 -0.163 0.000 2.467 25 G HA2 0.414 4.374 3.960 0.000 0.000 0.257 25 G HA3 0.414 4.374 3.960 0.000 0.000 0.257 25 G C 0.799 175.742 174.900 0.072 0.000 1.227 25 G CA 0.001 45.125 45.100 0.039 0.000 0.835 25 G HN 1.106 nan 8.290 nan 0.000 0.556 26 K N 0.784 121.240 120.400 0.092 0.000 2.286 26 K HA -0.129 4.191 4.320 0.000 0.000 0.203 26 K C 1.214 177.873 176.600 0.098 0.000 1.045 26 K CA 1.208 57.554 56.287 0.099 0.000 0.935 26 K CB 0.071 32.618 32.500 0.078 0.000 0.737 26 K HN 0.381 nan 8.250 nan 0.000 0.460 27 K N -0.006 120.455 120.400 0.101 0.000 2.397 27 K HA 0.099 4.419 4.320 0.000 0.000 0.202 27 K C 1.022 177.710 176.600 0.146 0.000 1.022 27 K CA 0.059 56.409 56.287 0.104 0.000 1.141 27 K CB 0.666 33.218 32.500 0.087 0.000 0.857 27 K HN 0.268 nan 8.250 nan 0.000 0.514 28 Q N -0.649 119.245 119.800 0.158 0.000 2.642 28 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 28 Q C 1.654 177.803 176.000 0.249 0.000 0.845 28 Q CA 0.170 56.084 55.803 0.185 0.000 0.873 28 Q CB -0.683 28.124 28.738 0.115 0.000 1.190 28 Q HN 0.232 nan 8.270 nan 0.000 0.642 29 Y N 2.535 122.906 120.300 0.119 0.000 2.226 29 Y HA -0.467 4.083 4.550 0.000 0.000 0.259 29 Y C 2.762 178.764 175.900 0.170 0.000 1.310 29 Y CA 2.473 60.696 58.100 0.205 0.000 1.067 29 Y CB -0.000 38.509 38.460 0.083 0.000 0.876 29 Y HN 0.173 nan 8.280 nan 0.000 0.519 30 R N -0.586 120.054 120.500 0.233 0.000 2.097 30 R HA -0.245 4.095 4.340 0.000 0.000 0.236 30 R C 2.131 178.435 176.300 0.006 0.000 1.135 30 R CA 2.149 58.261 56.100 0.020 0.000 0.934 30 R CB -0.636 29.554 30.300 -0.183 0.000 0.846 30 R HN 0.512 nan 8.270 nan 0.000 0.431 31 H N 0.639 119.766 119.070 0.094 0.000 2.319 31 H HA -0.135 4.421 4.556 0.000 0.000 0.299 31 H C 2.274 177.606 175.328 0.006 0.000 1.092 31 H CA 1.901 57.971 56.048 0.037 0.000 1.302 31 H CB -0.305 29.461 29.762 0.006 0.000 1.373 31 H HN 0.278 nan 8.280 nan 0.000 0.497 32 L N 0.100 121.376 121.223 0.088 0.000 1.989 32 L HA -0.197 4.143 4.340 0.000 0.000 0.211 32 L C 2.711 179.573 176.870 -0.014 0.000 1.071 32 L CA 0.857 55.574 54.840 -0.206 0.000 0.749 32 L CB -0.627 40.986 42.059 -0.742 0.000 0.890 32 L HN 0.154 nan 8.230 nan 0.000 0.431 33 L N 0.122 121.557 121.223 0.354 0.000 2.127 33 L HA -0.197 4.143 4.340 0.000 0.000 0.211 33 L C 2.308 179.310 176.870 0.220 0.000 1.089 33 L CA 1.458 56.573 54.840 0.459 0.000 0.757 33 L CB -0.451 41.909 42.059 0.501 0.000 0.899 33 L HN 0.169 nan 8.230 nan 0.000 0.434 34 L N -1.092 120.212 121.223 0.137 0.000 2.056 34 L HA -0.190 4.150 4.340 0.000 0.000 0.207 34 L C 2.429 179.342 176.870 0.072 0.000 1.078 34 L CA 1.504 56.394 54.840 0.083 0.000 0.749 34 L CB -0.198 41.895 42.059 0.057 0.000 0.901 34 L HN 0.358 nan 8.230 nan 0.000 0.433 35 E N 0.586 120.820 120.200 0.056 0.000 2.005 35 E HA -0.285 4.065 4.350 0.000 0.000 0.198 35 E C 1.717 178.339 176.600 0.036 0.000 1.010 35 E CA 2.166 58.578 56.400 0.020 0.000 0.825 35 E CB -0.227 29.449 29.700 -0.040 0.000 0.769 35 E HN 0.489 nan 8.360 nan 0.000 0.456 36 D N -0.048 120.386 120.400 0.057 0.000 2.218 36 D HA -0.227 4.413 4.640 0.000 0.000 0.194 36 D C 1.941 178.297 176.300 0.093 0.000 1.007 36 D CA 1.384 55.445 54.000 0.102 0.000 0.879 36 D CB -0.246 40.688 40.800 0.224 0.000 0.918 36 D HN 0.275 nan 8.370 nan 0.000 0.449 37 Q N 0.103 119.958 119.800 0.092 0.000 2.020 37 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 37 Q C 2.327 178.357 176.000 0.050 0.000 0.974 37 Q CA 0.931 56.777 55.803 0.071 0.000 0.829 37 Q CB -0.334 28.445 28.738 0.068 0.000 0.894 37 Q HN 0.446 nan 8.270 nan 0.000 0.433 38 R N 0.316 120.842 120.500 0.043 0.000 2.105 38 R HA -0.058 4.282 4.340 0.000 0.000 0.239 38 R C 2.443 178.761 176.300 0.029 0.000 1.135 38 R CA 1.034 57.153 56.100 0.032 0.000 0.967 38 R CB -0.534 29.782 30.300 0.027 0.000 0.861 38 R HN 0.265 nan 8.270 nan 0.000 0.442 39 I N 0.880 121.469 120.570 0.031 0.000 2.076 39 I HA -0.290 3.880 4.170 0.000 0.000 0.237 39 I C 2.494 178.632 176.117 0.034 0.000 1.059 39 I CA 1.495 62.813 61.300 0.029 0.000 1.317 39 I CB -0.400 37.618 38.000 0.030 0.000 1.037 39 I HN 0.122 nan 8.210 nan 0.000 0.398 40 R N 0.785 121.310 120.500 0.043 0.000 2.200 40 R HA -0.122 4.218 4.340 0.000 0.000 0.234 40 R C 2.250 178.569 176.300 0.032 0.000 1.127 40 R CA 1.175 57.299 56.100 0.040 0.000 0.989 40 R CB -0.602 29.725 30.300 0.045 0.000 0.869 40 R HN 0.517 nan 8.270 nan 0.000 0.459 41 G N 0.539 109.358 108.800 0.031 0.000 2.484 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 41 G C 1.212 176.126 174.900 0.023 0.000 1.130 41 G CA 0.126 45.240 45.100 0.025 0.000 0.784 41 G HN 0.121 nan 8.290 nan 0.000 0.543 42 L N -0.221 121.017 121.223 0.026 0.000 2.286 42 L HA 0.441 4.781 4.340 0.000 0.000 0.203 42 L C 2.598 179.487 176.870 0.032 0.000 1.068 42 L CA 0.830 55.685 54.840 0.026 0.000 0.811 42 L CB -0.457 41.615 42.059 0.022 0.000 0.989 42 L HN 0.115 nan 8.230 nan 0.000 0.467 43 L N -0.547 120.696 121.223 0.034 0.000 1.988 43 L HA -0.182 4.158 4.340 0.000 0.000 0.207 43 L C 2.369 179.269 176.870 0.050 0.000 1.071 43 L CA 1.393 56.258 54.840 0.041 0.000 0.744 43 L CB -0.601 41.483 42.059 0.040 0.000 0.893 43 L HN 0.272 nan 8.230 nan 0.000 0.433 44 E N -0.001 120.224 120.200 0.042 0.000 2.273 44 E HA -0.278 4.072 4.350 0.000 0.000 0.198 44 E C 1.790 178.418 176.600 0.047 0.000 1.002 44 E CA 1.004 57.427 56.400 0.040 0.000 0.828 44 E CB -0.057 29.652 29.700 0.015 0.000 0.747 44 E HN 0.402 nan 8.360 nan 0.000 0.491 45 K N 1.427 121.855 120.400 0.045 0.000 2.004 45 K HA -0.143 4.177 4.320 0.000 0.000 0.217 45 K C 1.898 178.562 176.600 0.107 0.000 1.026 45 K CA 1.121 57.438 56.287 0.051 0.000 0.979 45 K CB 0.006 32.528 32.500 0.037 0.000 0.818 45 K HN -0.093 nan 8.250 nan 0.000 0.447 46 E N 0.808 121.057 120.200 0.082 0.000 2.118 46 E HA -0.189 4.161 4.350 0.000 0.000 0.195 46 E C 1.433 178.083 176.600 0.084 0.000 0.992 46 E CA 0.761 57.210 56.400 0.080 0.000 0.804 46 E CB -0.116 29.613 29.700 0.047 0.000 0.741 46 E HN 0.179 nan 8.360 nan 0.000 0.458 47 L N 1.175 122.446 121.223 0.080 0.000 2.855 47 L HA -0.038 4.302 4.340 0.000 0.000 0.257 47 L C 0.885 177.822 176.870 0.112 0.000 1.206 47 L CA 0.762 55.644 54.840 0.070 0.000 1.042 47 L CB -0.702 41.392 42.059 0.057 0.000 1.321 47 L HN 0.146 nan 8.230 nan 0.000 0.417 48 Y N -1.990 118.308 120.300 -0.003 0.000 2.479 48 Y HA 0.086 4.636 4.550 0.000 0.000 0.283 48 Y C 2.160 178.054 175.900 -0.011 0.000 1.109 48 Y CA 0.793 58.888 58.100 -0.009 0.000 1.239 48 Y CB -0.255 38.197 38.460 -0.013 0.000 1.108 48 Y HN 0.183 nan 8.280 nan 0.000 0.548 49 S N 0.809 116.330 115.700 -0.298 0.000 2.440 49 S HA -0.192 4.278 4.470 0.000 0.000 0.240 49 S C 2.001 176.450 174.600 -0.252 0.000 1.014 49 S CA 1.255 59.231 58.200 -0.374 0.000 0.980 49 S CB -0.559 62.538 63.200 -0.173 0.000 0.775 49 S HN 0.643 nan 8.310 nan 0.000 0.499 50 A N 0.414 123.149 122.820 -0.141 0.000 2.169 50 A HA 0.539 4.859 4.320 0.000 0.000 0.210 50 A C 1.243 178.791 177.584 -0.059 0.000 1.168 50 A CA 0.479 52.469 52.037 -0.078 0.000 0.813 50 A CB -0.514 18.470 19.000 -0.027 0.000 0.861 50 A HN 0.956 nan 8.150 nan 0.000 0.481 51 G N 0.628 109.399 108.800 -0.049 0.000 2.587 51 G HA2 -0.102 3.858 3.960 0.000 0.000 0.245 51 G HA3 -0.102 3.858 3.960 0.000 0.000 0.245 51 G C 0.017 174.948 174.900 0.052 0.000 0.959 51 G CA 0.266 45.384 45.100 0.031 0.000 1.268 51 G HN 1.298 nan 8.290 nan 0.000 0.448 52 L N 0.196 121.466 121.223 0.078 0.000 2.770 52 L HA 0.945 5.285 4.340 0.000 0.000 0.229 52 L C 1.226 178.123 176.870 0.045 0.000 1.173 52 L CA -0.363 54.515 54.840 0.062 0.000 0.871 52 L CB 1.338 43.434 42.059 0.061 0.000 1.682 52 L HN 1.171 nan 8.230 nan 0.000 0.523 53 A N -0.518 122.316 122.820 0.024 0.000 2.504 53 A HA 0.448 4.768 4.320 0.000 0.000 0.233 53 A C 0.186 177.723 177.584 -0.079 0.000 1.079 53 A CA -0.230 51.801 52.037 -0.010 0.000 1.080 53 A CB 0.253 19.262 19.000 0.015 0.000 1.144 53 A HN 0.741 nan 8.150 nan 0.000 0.491 54 R N -1.318 119.109 120.500 -0.121 0.000 3.112 54 R HA 0.407 4.747 4.340 0.000 0.000 0.271 54 R C -2.237 173.945 176.300 -0.197 0.000 1.008 54 R CA -0.280 55.676 56.100 -0.240 0.000 0.903 54 R CB 1.187 31.167 30.300 -0.534 0.000 1.267 54 R HN 0.168 nan 8.270 nan 0.000 0.514 55 V N 2.752 122.589 119.914 -0.128 0.000 2.462 55 V HA 0.195 4.315 4.120 0.000 0.000 0.257 55 V C -0.859 175.238 176.094 0.005 0.000 0.944 55 V CA -0.659 61.623 62.300 -0.031 0.000 0.903 55 V CB 0.963 32.792 31.823 0.011 0.000 1.128 55 V HN 0.704 nan 8.190 nan 0.000 0.486 56 D N 2.427 122.830 120.400 0.005 0.000 2.443 56 D HA 0.412 5.052 4.640 0.000 0.000 0.239 56 D C -0.217 176.152 176.300 0.115 0.000 1.136 56 D CA 0.941 54.989 54.000 0.081 0.000 0.879 56 D CB 0.827 41.717 40.800 0.151 0.000 1.195 56 D HN 0.360 nan 8.370 nan 0.000 0.443 57 I N 1.443 122.101 120.570 0.147 0.000 2.865 57 I HA 0.368 4.538 4.170 0.000 0.000 0.302 57 I C -0.248 175.999 176.117 0.217 0.000 1.140 57 I CA -0.709 60.690 61.300 0.164 0.000 1.021 57 I CB 2.187 40.298 38.000 0.186 0.000 1.233 57 I HN 0.316 nan 8.210 nan 0.000 0.427 58 E N 3.630 123.930 120.200 0.166 0.000 2.446 58 E HA 0.724 5.074 4.350 0.000 0.000 0.276 58 E C -1.385 175.260 176.600 0.075 0.000 0.969 58 E CA -1.057 55.450 56.400 0.179 0.000 0.800 58 E CB 3.257 33.025 29.700 0.113 0.000 1.341 58 E HN 0.417 nan 8.360 nan 0.000 0.460 59 R N -0.349 120.205 120.500 0.091 0.000 2.716 59 R HA 0.738 5.078 4.340 0.000 0.000 0.271 59 R C -1.349 174.980 176.300 0.049 0.000 1.028 59 R CA -0.525 55.567 56.100 -0.012 0.000 0.883 59 R CB 1.952 32.136 30.300 -0.194 0.000 1.250 59 R HN 0.542 nan 8.270 nan 0.000 0.465 60 A N 0.572 123.400 122.820 0.013 0.000 2.441 60 A HA 0.555 4.875 4.320 0.000 0.000 0.209 60 A C -0.863 176.727 177.584 0.010 0.000 1.645 60 A CA 0.426 52.480 52.037 0.029 0.000 1.362 60 A CB 0.377 19.393 19.000 0.026 0.000 1.035 60 A HN 1.440 nan 8.150 nan 0.000 0.487 61 A N -0.084 122.730 122.820 -0.011 0.000 2.252 61 A HA 0.418 4.738 4.320 0.000 0.000 0.636 61 A C -0.097 177.465 177.584 -0.036 0.000 0.140 61 A CA -0.021 52.005 52.037 -0.019 0.000 0.148 61 A CB -1.813 17.183 19.000 -0.007 0.000 3.671 61 A HN 1.454 nan 8.150 nan 0.000 0.521 62 D N 0.582 120.950 120.400 -0.054 0.000 2.706 62 D HA -0.198 4.442 4.640 0.000 0.000 0.230 62 D C 0.317 176.583 176.300 -0.057 0.000 1.184 62 D CA 2.281 56.245 54.000 -0.060 0.000 0.628 62 D CB -0.917 39.856 40.800 -0.044 0.000 1.019 62 D HN 1.346 nan 8.370 nan 0.000 0.415 63 N N -1.943 116.716 118.700 -0.069 0.000 2.598 63 N HA 0.549 5.289 4.740 0.000 0.000 0.263 63 N C -1.621 173.845 175.510 -0.074 0.000 1.254 63 N CA -0.816 52.200 53.050 -0.056 0.000 0.863 63 N CB 1.489 39.956 38.487 -0.032 0.000 1.586 63 N HN -0.078 nan 8.380 nan 0.000 0.491 64 V N -0.002 119.880 119.914 -0.054 0.000 2.610 64 V HA 0.643 4.763 4.120 0.000 0.000 0.298 64 V C -0.445 175.644 176.094 -0.008 0.000 1.067 64 V CA -0.776 61.495 62.300 -0.049 0.000 0.894 64 V CB 1.384 33.162 31.823 -0.074 0.000 1.015 64 V HN 0.993 nan 8.190 nan 0.000 0.432 65 A N 5.492 128.322 122.820 0.017 0.000 3.016 65 A HA 0.636 4.956 4.320 0.000 0.000 0.303 65 A C 0.120 177.737 177.584 0.054 0.000 1.507 65 A CA -0.268 51.789 52.037 0.033 0.000 1.196 65 A CB -0.142 18.881 19.000 0.039 0.000 1.169 65 A HN 0.707 nan 8.150 nan 0.000 0.544 66 V N 1.204 121.147 119.914 0.047 0.000 3.178 66 V HA 0.236 4.356 4.120 0.000 0.000 0.306 66 V C 0.740 176.883 176.094 0.081 0.000 1.107 66 V CA 0.639 62.977 62.300 0.063 0.000 1.195 66 V CB 0.944 32.797 31.823 0.048 0.000 0.993 66 V HN 0.752 nan 8.190 nan 0.000 0.493 67 T N 1.985 116.608 114.554 0.115 0.000 3.422 67 T HA 0.240 4.590 4.350 0.000 0.000 0.327 67 T C -0.665 174.202 174.700 0.278 0.000 0.840 67 T CA -0.424 61.775 62.100 0.164 0.000 1.126 67 T CB 0.800 69.787 68.868 0.198 0.000 1.008 67 T HN 0.359 nan 8.240 nan 0.000 0.485 68 V N 3.489 123.528 119.914 0.208 0.000 2.614 68 V HA 0.279 4.399 4.120 0.000 0.000 0.291 68 V C 0.306 176.606 176.094 0.342 0.000 1.049 68 V CA -0.393 62.040 62.300 0.222 0.000 1.038 68 V CB 0.233 32.124 31.823 0.112 0.000 0.980 68 V HN 0.826 nan 8.190 nan 0.000 0.481 69 H N 3.148 122.232 119.070 0.022 0.000 2.691 69 H HA 0.517 5.073 4.556 0.000 0.000 0.281 69 H C -0.648 174.689 175.328 0.015 0.000 1.121 69 H CA -0.720 55.338 56.048 0.017 0.000 1.254 69 H CB 1.397 31.170 29.762 0.018 0.000 1.390 69 H HN 0.439 nan 8.280 nan 0.000 0.491 70 V N 1.251 121.234 119.914 0.114 0.000 2.975 70 V HA 0.297 4.417 4.120 0.000 0.000 0.318 70 V C 1.031 177.150 176.094 0.041 0.000 1.077 70 V CA -0.311 62.028 62.300 0.065 0.000 1.000 70 V CB 1.701 33.549 31.823 0.041 0.000 1.066 70 V HN 0.834 nan 8.190 nan 0.000 0.452 71 A N 1.198 124.034 122.820 0.026 0.000 2.044 71 A HA 0.203 4.523 4.320 0.000 0.000 0.213 71 A C 1.031 178.615 177.584 0.001 0.000 1.169 71 A CA 0.580 52.624 52.037 0.013 0.000 0.724 71 A CB 0.037 19.042 19.000 0.008 0.000 0.840 71 A HN 0.688 nan 8.150 nan 0.000 0.463 72 K N 0.682 121.080 120.400 -0.003 0.000 2.499 72 K HA 0.226 4.546 4.320 0.000 0.000 0.215 72 K C -2.227 174.369 176.600 -0.007 0.000 1.041 72 K CA -1.664 54.616 56.287 -0.011 0.000 1.031 72 K CB 1.550 34.035 32.500 -0.025 0.000 1.479 72 K HN 0.182 nan 8.250 nan 0.000 0.518 73 P HA -0.123 nan 4.420 nan 0.000 0.226 73 P C 1.164 178.461 177.300 -0.004 0.000 1.153 73 P CA 0.870 63.969 63.100 -0.001 0.000 0.777 73 P CB 0.424 32.122 31.700 -0.003 0.000 0.794 74 G N 0.689 109.484 108.800 -0.008 0.000 2.408 74 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 74 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 74 G C 1.621 176.514 174.900 -0.010 0.000 1.150 74 G CA 0.507 45.601 45.100 -0.009 0.000 0.776 74 G HN 0.180 nan 8.290 nan 0.000 0.542 75 V N 1.352 121.258 119.914 -0.014 0.000 2.759 75 V HA -0.141 3.979 4.120 0.000 0.000 0.256 75 V C 3.018 179.106 176.094 -0.010 0.000 1.080 75 V CA 1.580 63.869 62.300 -0.017 0.000 1.101 75 V CB -0.092 31.713 31.823 -0.030 0.000 0.698 75 V HN 0.419 nan 8.190 nan 0.000 0.477 76 V N -2.211 117.701 119.914 -0.004 0.000 2.951 76 V HA -0.004 4.116 4.120 0.000 0.000 0.255 76 V C 1.977 178.073 176.094 0.003 0.000 1.088 76 V CA 1.196 63.499 62.300 0.004 0.000 1.109 76 V CB -0.505 31.325 31.823 0.012 0.000 0.724 76 V HN 0.412 nan 8.190 nan 0.000 0.471 77 I N 1.889 122.459 120.570 -0.000 0.000 2.162 77 I HA 0.312 4.482 4.170 0.000 0.000 0.238 77 I C 1.726 177.843 176.117 -0.002 0.000 1.076 77 I CA 1.488 62.788 61.300 -0.001 0.000 1.353 77 I CB -0.856 37.142 38.000 -0.003 0.000 1.063 77 I HN 0.547 nan 8.210 nan 0.000 0.408 78 G N 2.348 111.146 108.800 -0.004 0.000 2.683 78 G HA2 -0.212 3.748 3.960 0.000 0.000 0.234 78 G HA3 -0.212 3.748 3.960 0.000 0.000 0.234 78 G C 0.103 175.001 174.900 -0.004 0.000 1.135 78 G CA -0.250 44.848 45.100 -0.004 0.000 0.975 78 G HN 0.618 nan 8.290 nan 0.000 0.511 79 R N -1.680 118.817 120.500 -0.005 0.000 2.345 79 R HA -0.009 4.331 4.340 0.000 0.000 0.283 79 R C 1.377 177.675 176.300 -0.004 0.000 1.032 79 R CA 1.891 57.988 56.100 -0.005 0.000 0.946 79 R CB -1.480 28.817 30.300 -0.005 0.000 2.534 79 R HN 2.321 nan 8.270 nan 0.000 0.523 80 G N 0.788 109.586 108.800 -0.004 0.000 3.922 80 G HA2 -0.089 3.871 3.960 0.000 0.000 0.208 80 G HA3 -0.089 3.871 3.960 0.000 0.000 0.208 80 G C 0.593 175.492 174.900 -0.003 0.000 1.491 80 G CA 0.110 45.208 45.100 -0.003 0.000 1.017 80 G HN 1.824 nan 8.290 nan 0.000 0.603 81 G N -0.624 108.175 108.800 -0.002 0.000 4.657 81 G HA2 0.395 4.355 3.960 0.000 0.000 0.224 81 G HA3 0.395 4.355 3.960 0.000 0.000 0.224 81 G C 0.443 175.343 174.900 -0.001 0.000 1.018 81 G CA 1.131 46.230 45.100 -0.001 0.000 1.236 81 G HN 0.532 nan 8.290 nan 0.000 0.677 82 E N 0.648 120.847 120.200 -0.001 0.000 2.022 82 E HA 0.051 4.401 4.350 0.000 0.000 0.190 82 E C 2.323 178.923 176.600 0.000 0.000 0.973 82 E CA 0.616 57.016 56.400 -0.001 0.000 0.816 82 E CB -0.117 29.582 29.700 -0.001 0.000 0.781 82 E HN 0.253 nan 8.360 nan 0.000 0.456 83 R N 1.865 122.365 120.500 -0.000 0.000 2.148 83 R HA -0.133 4.207 4.340 0.000 0.000 0.230 83 R C 2.420 178.722 176.300 0.004 0.000 1.120 83 R CA 1.781 57.882 56.100 0.001 0.000 0.902 83 R CB -1.318 28.982 30.300 -0.000 0.000 0.839 83 R HN 0.326 nan 8.270 nan 0.000 0.431 84 I N -0.106 120.466 120.570 0.004 0.000 2.381 84 I HA -0.346 3.824 4.170 0.000 0.000 0.255 84 I C 2.126 178.246 176.117 0.005 0.000 1.140 84 I CA 1.765 63.068 61.300 0.006 0.000 1.404 84 I CB -0.106 37.897 38.000 0.005 0.000 1.075 84 I HN 0.207 nan 8.210 nan 0.000 0.433 85 R N 0.610 121.112 120.500 0.003 0.000 2.062 85 R HA -0.082 4.258 4.340 0.000 0.000 0.226 85 R C 2.211 178.512 176.300 0.003 0.000 1.125 85 R CA 1.986 58.088 56.100 0.002 0.000 0.966 85 R CB -0.732 29.568 30.300 0.001 0.000 0.861 85 R HN 0.454 nan 8.270 nan 0.000 0.433 86 V N -0.501 119.414 119.914 0.003 0.000 2.688 86 V HA -0.156 3.964 4.120 0.000 0.000 0.256 86 V C 1.887 177.984 176.094 0.005 0.000 1.084 86 V CA 1.639 63.940 62.300 0.003 0.000 1.103 86 V CB -0.748 31.077 31.823 0.003 0.000 0.688 86 V HN 0.210 nan 8.190 nan 0.000 0.480 87 L N -0.617 120.610 121.223 0.006 0.000 2.095 87 L HA 0.061 4.401 4.340 0.000 0.000 0.204 87 L C 2.981 179.855 176.870 0.007 0.000 1.080 87 L CA 1.108 55.954 54.840 0.009 0.000 0.759 87 L CB -0.658 41.408 42.059 0.012 0.000 0.914 87 L HN 0.172 nan 8.230 nan 0.000 0.439 88 R N 0.354 120.857 120.500 0.006 0.000 2.303 88 R HA -0.202 4.138 4.340 0.000 0.000 0.225 88 R C 1.905 178.206 176.300 0.001 0.000 1.114 88 R CA 1.152 57.254 56.100 0.004 0.000 1.007 88 R CB -0.178 30.123 30.300 0.003 0.000 0.861 88 R HN 0.424 nan 8.270 nan 0.000 0.471 89 E N 1.471 121.672 120.200 0.002 0.000 2.022 89 E HA -0.126 4.224 4.350 0.000 0.000 0.190 89 E C 1.638 178.238 176.600 0.000 0.000 0.973 89 E CA 1.111 57.511 56.400 -0.000 0.000 0.816 89 E CB -0.115 29.586 29.700 0.001 0.000 0.781 89 E HN 0.031 nan 8.360 nan 0.000 0.456 90 E N 0.803 121.005 120.200 0.003 0.000 2.136 90 E HA -0.224 4.126 4.350 0.000 0.000 0.202 90 E C 2.322 178.923 176.600 0.002 0.000 1.019 90 E CA 1.468 57.870 56.400 0.004 0.000 0.819 90 E CB -0.519 29.185 29.700 0.008 0.000 0.739 90 E HN 0.402 nan 8.360 nan 0.000 0.458 91 L N -0.142 121.083 121.223 0.003 0.000 2.131 91 L HA -0.112 4.228 4.340 0.000 0.000 0.210 91 L C 2.294 179.160 176.870 -0.007 0.000 1.092 91 L CA 1.204 56.044 54.840 0.000 0.000 0.759 91 L CB -0.343 41.717 42.059 0.003 0.000 0.903 91 L HN 0.060 nan 8.230 nan 0.000 0.435 92 A N -1.098 121.717 122.820 -0.008 0.000 2.303 92 A HA -0.017 4.303 4.320 0.000 0.000 0.217 92 A C 2.235 179.812 177.584 -0.012 0.000 1.205 92 A CA 0.121 52.150 52.037 -0.013 0.000 0.875 92 A CB -0.007 18.985 19.000 -0.012 0.000 0.910 92 A HN 0.199 nan 8.150 nan 0.000 0.501 93 K N 0.281 120.676 120.400 -0.007 0.000 2.007 93 K HA -0.079 4.241 4.320 0.000 0.000 0.206 93 K C 1.139 177.735 176.600 -0.007 0.000 1.047 93 K CA 1.578 57.861 56.287 -0.006 0.000 0.937 93 K CB -0.230 32.268 32.500 -0.003 0.000 0.718 93 K HN 0.470 nan 8.250 nan 0.000 0.438 94 L N -0.080 121.140 121.223 -0.006 0.000 2.645 94 L HA 0.289 4.629 4.340 0.000 0.000 0.234 94 L C -0.012 176.851 176.870 -0.011 0.000 1.165 94 L CA -0.033 54.804 54.840 -0.005 0.000 0.944 94 L CB 0.045 42.104 42.059 -0.000 0.000 1.149 94 L HN -0.065 nan 8.230 nan 0.000 0.446 95 T N -1.351 113.193 114.554 -0.017 0.000 2.591 95 T HA 0.794 5.144 4.350 0.000 0.000 0.274 95 T C 0.451 175.133 174.700 -0.029 0.000 0.945 95 T CA -0.164 61.920 62.100 -0.026 0.000 1.087 95 T CB 1.530 70.379 68.868 -0.031 0.000 1.416 95 T HN 0.043 nan 8.240 nan 0.000 0.514 96 G N 0.663 109.441 108.800 -0.037 0.000 5.482 96 G HA2 0.426 4.386 3.960 0.000 0.000 0.208 96 G HA3 0.426 4.386 3.960 0.000 0.000 0.208 96 G C -0.576 174.300 174.900 -0.040 0.000 0.756 96 G CA -0.384 44.695 45.100 -0.035 0.000 0.682 96 G HN 0.385 nan 8.290 nan 0.000 0.405 97 K N 0.493 120.868 120.400 -0.042 0.000 2.444 97 K HA 0.373 4.693 4.320 0.000 0.000 0.252 97 K C -0.727 175.852 176.600 -0.035 0.000 0.993 97 K CA -1.157 55.102 56.287 -0.045 0.000 0.847 97 K CB 1.599 34.060 32.500 -0.065 0.000 1.340 97 K HN -0.002 nan 8.250 nan 0.000 0.446 98 N N 1.889 120.570 118.700 -0.032 0.000 2.429 98 N HA -0.014 4.726 4.740 0.000 0.000 0.271 98 N C 0.016 175.513 175.510 -0.021 0.000 1.272 98 N CA 0.083 53.120 53.050 -0.022 0.000 0.921 98 N CB 0.501 38.976 38.487 -0.019 0.000 1.128 98 N HN 0.346 nan 8.380 nan 0.000 0.481 99 V N -0.196 119.709 119.914 -0.015 0.000 2.112 99 V HA 0.439 4.559 4.120 0.000 0.000 0.271 99 V C 0.766 176.859 176.094 -0.002 0.000 1.465 99 V CA -1.219 61.075 62.300 -0.009 0.000 1.419 99 V CB -0.448 31.371 31.823 -0.008 0.000 1.409 99 V HN 0.524 nan 8.190 nan 0.000 0.495 100 A N 4.995 127.815 122.820 -0.000 0.000 2.545 100 A HA 0.567 4.887 4.320 0.000 0.000 0.297 100 A C -0.128 177.464 177.584 0.013 0.000 1.340 100 A CA -0.115 51.925 52.037 0.005 0.000 1.016 100 A CB -0.113 18.890 19.000 0.005 0.000 1.122 100 A HN 0.995 nan 8.150 nan 0.000 0.537 101 L N 3.251 124.482 121.223 0.013 0.000 2.360 101 L HA 0.546 4.886 4.340 0.000 0.000 0.271 101 L C -0.374 176.508 176.870 0.020 0.000 1.057 101 L CA -0.694 54.158 54.840 0.020 0.000 0.803 101 L CB 1.253 43.323 42.059 0.019 0.000 1.207 101 L HN 0.692 nan 8.230 nan 0.000 0.445 102 N N 1.756 120.472 118.700 0.027 0.000 2.697 102 N HA 0.557 5.297 4.740 0.000 0.000 0.272 102 N C -1.731 173.793 175.510 0.023 0.000 1.381 102 N CA -0.377 52.684 53.050 0.018 0.000 0.797 102 N CB 2.428 40.922 38.487 0.013 0.000 1.523 102 N HN 0.320 nan 8.380 nan 0.000 0.518 103 V N 1.921 121.837 119.914 0.004 0.000 2.501 103 V HA 0.186 4.306 4.120 0.000 0.000 0.277 103 V C -0.732 175.345 176.094 -0.028 0.000 1.004 103 V CA -0.718 61.585 62.300 0.006 0.000 0.862 103 V CB 1.336 33.163 31.823 0.007 0.000 1.035 103 V HN 0.446 nan 8.190 nan 0.000 0.448 104 Q N 2.566 122.329 119.800 -0.062 0.000 2.293 104 Q HA 0.432 4.772 4.340 0.000 0.000 0.251 104 Q C 0.101 176.065 176.000 -0.061 0.000 0.930 104 Q CA -0.002 55.714 55.803 -0.146 0.000 0.893 104 Q CB 2.255 30.715 28.738 -0.463 0.000 1.215 104 Q HN 0.820 nan 8.270 nan 0.000 0.425 105 E N 0.598 120.765 120.200 -0.055 0.000 2.330 105 E HA 0.442 4.792 4.350 0.000 0.000 0.256 105 E C -1.062 175.536 176.600 -0.004 0.000 1.146 105 E CA -0.670 55.719 56.400 -0.018 0.000 0.945 105 E CB 1.172 30.861 29.700 -0.019 0.000 1.182 105 E HN 0.245 nan 8.360 nan 0.000 0.480 106 V N 3.259 123.179 119.914 0.010 0.000 2.385 106 V HA 0.022 4.142 4.120 0.000 0.000 0.277 106 V C 0.272 176.373 176.094 0.011 0.000 1.012 106 V CA -0.579 61.734 62.300 0.021 0.000 0.832 106 V CB 0.932 32.776 31.823 0.035 0.000 1.028 106 V HN 0.660 nan 8.190 nan 0.000 0.436 107 Q N 1.845 121.649 119.800 0.006 0.000 2.028 107 Q HA -0.200 4.140 4.340 0.000 0.000 0.213 107 Q C 1.191 177.193 176.000 0.005 0.000 1.017 107 Q CA 1.999 57.803 55.803 0.002 0.000 0.875 107 Q CB -0.187 28.552 28.738 0.001 0.000 0.962 107 Q HN 0.699 nan 8.270 nan 0.000 0.413 108 N N -0.592 118.113 118.700 0.008 0.000 2.623 108 N HA 0.132 4.872 4.740 0.000 0.000 0.256 108 N C -2.274 173.244 175.510 0.013 0.000 1.045 108 N CA -1.658 51.397 53.050 0.008 0.000 0.863 108 N CB 1.467 39.958 38.487 0.007 0.000 1.182 108 N HN -0.057 nan 8.380 nan 0.000 0.523 109 P HA -0.093 nan 4.420 nan 0.000 0.219 109 P C 0.526 177.835 177.300 0.014 0.000 1.146 109 P CA 0.981 64.090 63.100 0.014 0.000 0.808 109 P CB 0.581 32.287 31.700 0.009 0.000 0.779 110 N N -0.134 118.573 118.700 0.012 0.000 2.512 110 N HA 0.010 4.750 4.740 0.000 0.000 0.183 110 N C 1.555 177.077 175.510 0.021 0.000 1.073 110 N CA 0.648 53.706 53.050 0.014 0.000 0.911 110 N CB -0.203 38.290 38.487 0.010 0.000 0.964 110 N HN 0.325 nan 8.380 nan 0.000 0.447 111 L N -0.322 120.914 121.223 0.021 0.000 2.611 111 L HA 0.163 4.503 4.340 0.000 0.000 0.229 111 L C 0.708 177.597 176.870 0.031 0.000 1.137 111 L CA -0.042 54.814 54.840 0.026 0.000 0.901 111 L CB 0.132 42.202 42.059 0.018 0.000 1.098 111 L HN -0.092 nan 8.230 nan 0.000 0.456 112 S N -0.223 115.495 115.700 0.029 0.000 2.433 112 S HA 0.568 5.038 4.470 0.000 0.000 0.310 112 S C 0.947 175.562 174.600 0.025 0.000 1.097 112 S CA -0.114 58.103 58.200 0.029 0.000 1.103 112 S CB 1.909 65.125 63.200 0.028 0.000 0.992 112 S HN 0.227 nan 8.310 nan 0.000 0.469 113 A N 6.972 129.808 122.820 0.025 0.000 1.835 113 A HA 0.149 4.469 4.320 0.000 0.000 0.215 113 A C -0.820 176.757 177.584 -0.011 0.000 1.199 113 A CA 1.171 53.221 52.037 0.021 0.000 0.615 113 A CB -1.920 17.096 19.000 0.025 0.000 0.838 113 A HN 0.705 nan 8.150 nan 0.000 0.444 114 P HA -0.084 nan 4.420 nan 0.000 0.231 114 P C 0.890 178.173 177.300 -0.028 0.000 1.154 114 P CA 0.794 63.860 63.100 -0.057 0.000 0.762 114 P CB -0.027 31.634 31.700 -0.064 0.000 0.790 115 L N -2.195 119.023 121.223 -0.008 0.000 2.276 115 L HA -0.016 4.324 4.340 0.000 0.000 0.194 115 L C 2.204 179.074 176.870 0.000 0.000 1.099 115 L CA 0.584 55.427 54.840 0.005 0.000 0.800 115 L CB -1.147 40.919 42.059 0.013 0.000 0.994 115 L HN -0.258 nan 8.230 nan 0.000 0.475 116 V N 1.032 120.949 119.914 0.005 0.000 2.439 116 V HA -0.358 3.762 4.120 0.000 0.000 0.253 116 V C 2.756 178.847 176.094 -0.005 0.000 1.074 116 V CA 1.999 64.303 62.300 0.006 0.000 1.076 116 V CB -1.131 30.706 31.823 0.024 0.000 0.664 116 V HN 0.506 nan 8.190 nan 0.000 0.461 117 A N -0.525 122.286 122.820 -0.015 0.000 1.845 117 A HA -0.256 4.064 4.320 0.000 0.000 0.215 117 A C 2.199 179.735 177.584 -0.080 0.000 1.195 117 A CA 1.805 53.812 52.037 -0.050 0.000 0.616 117 A CB -0.512 18.440 19.000 -0.080 0.000 0.832 117 A HN 0.606 nan 8.150 nan 0.000 0.443 118 Q N -0.816 118.946 119.800 -0.063 0.000 2.135 118 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 118 Q C 2.328 178.324 176.000 -0.006 0.000 0.981 118 Q CA 1.606 57.388 55.803 -0.034 0.000 0.856 118 Q CB -0.319 28.446 28.738 0.045 0.000 0.902 118 Q HN 0.734 nan 8.270 nan 0.000 0.425 119 R N 0.775 121.267 120.500 -0.013 0.000 2.070 119 R HA -0.127 4.213 4.340 0.000 0.000 0.233 119 R C 2.216 178.480 176.300 -0.060 0.000 1.137 119 R CA 1.435 57.516 56.100 -0.031 0.000 0.945 119 R CB -0.227 30.055 30.300 -0.030 0.000 0.845 119 R HN 0.080 nan 8.270 nan 0.000 0.430 120 V N 1.631 121.515 119.914 -0.050 0.000 2.295 120 V HA -0.247 3.873 4.120 0.000 0.000 0.246 120 V C 2.630 178.692 176.094 -0.054 0.000 1.049 120 V CA 1.883 64.153 62.300 -0.050 0.000 1.024 120 V CB -0.931 30.881 31.823 -0.019 0.000 0.648 120 V HN 0.605 nan 8.190 nan 0.000 0.447 121 A N -0.178 122.604 122.820 -0.064 0.000 1.881 121 A HA -0.353 3.967 4.320 0.000 0.000 0.219 121 A C 2.164 179.721 177.584 -0.045 0.000 1.215 121 A CA 2.498 54.491 52.037 -0.073 0.000 0.648 121 A CB -0.700 18.225 19.000 -0.124 0.000 0.832 121 A HN 0.650 nan 8.150 nan 0.000 0.455 122 E N -0.784 119.388 120.200 -0.045 0.000 2.085 122 E HA -0.240 4.110 4.350 0.000 0.000 0.194 122 E C 2.299 178.838 176.600 -0.102 0.000 0.994 122 E CA 1.224 57.598 56.400 -0.044 0.000 0.801 122 E CB -0.266 29.415 29.700 -0.031 0.000 0.743 122 E HN 0.703 nan 8.360 nan 0.000 0.453 123 Q N 0.170 119.864 119.800 -0.177 0.000 2.217 123 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 123 Q C 2.238 178.199 176.000 -0.065 0.000 0.988 123 Q CA 1.157 56.763 55.803 -0.329 0.000 0.878 123 Q CB -0.150 28.432 28.738 -0.260 0.000 0.909 123 Q HN 0.424 nan 8.270 nan 0.000 0.424 124 I N 0.267 120.854 120.570 0.028 0.000 2.333 124 I HA -0.176 3.994 4.170 0.000 0.000 0.246 124 I C 1.028 177.239 176.117 0.156 0.000 1.106 124 I CA 0.798 62.175 61.300 0.128 0.000 1.411 124 I CB -0.121 37.945 38.000 0.109 0.000 1.082 124 I HN 0.084 nan 8.210 nan 0.000 0.420 125 E N 1.678 121.929 120.200 0.085 0.000 2.352 125 E HA -0.014 4.336 4.350 0.000 0.000 0.197 125 E C 0.358 177.022 176.600 0.106 0.000 1.224 125 E CA 0.154 56.593 56.400 0.066 0.000 1.118 125 E CB -0.021 29.691 29.700 0.020 0.000 1.198 125 E HN 0.377 nan 8.360 nan 0.000 0.454 126 R N -0.039 120.587 120.500 0.211 0.000 2.517 126 R HA 0.167 4.507 4.340 0.000 0.000 0.434 126 R C -0.455 176.070 176.300 0.375 0.000 0.884 126 R CA -0.394 55.894 56.100 0.313 0.000 1.090 126 R CB 0.423 30.970 30.300 0.410 0.000 1.601 126 R HN -0.021 nan 8.270 nan 0.000 0.579 127 R N -0.255 120.403 120.500 0.264 0.000 3.531 127 R HA -0.184 4.157 4.340 0.000 0.000 0.280 127 R C -0.911 175.424 176.300 0.059 0.000 1.130 127 R CA 0.684 56.871 56.100 0.145 0.000 0.757 127 R CB -2.224 28.101 30.300 0.042 0.000 1.218 127 R HN 0.080 nan 8.270 nan 0.000 0.454 128 F N 0.243 120.224 119.950 0.052 0.000 2.377 128 F HA 0.519 5.046 4.527 0.000 0.000 0.328 128 F C 1.361 177.181 175.800 0.034 0.000 1.094 128 F CA -0.874 57.149 58.000 0.037 0.000 1.093 128 F CB 0.857 39.877 39.000 0.033 0.000 1.214 128 F HN 0.126 nan 8.300 nan 0.000 0.518 129 A N 2.575 125.496 122.820 0.167 0.000 2.729 129 A HA 0.187 4.507 4.320 0.000 0.000 0.291 129 A C 1.175 178.832 177.584 0.122 0.000 1.574 129 A CA -0.100 51.999 52.037 0.105 0.000 1.194 129 A CB -1.148 17.895 19.000 0.073 0.000 1.047 129 A HN 0.745 nan 8.150 nan 0.000 0.578 130 V N 2.797 122.776 119.914 0.108 0.000 2.636 130 V HA -0.326 3.794 4.120 0.000 0.000 0.258 130 V C 2.554 178.690 176.094 0.071 0.000 1.092 130 V CA 2.615 64.970 62.300 0.091 0.000 1.110 130 V CB -1.092 30.773 31.823 0.071 0.000 0.685 130 V HN 0.991 nan 8.190 nan 0.000 0.481 131 R N 0.160 120.696 120.500 0.061 0.000 2.090 131 R HA -0.013 4.327 4.340 0.000 0.000 0.219 131 R C 2.485 178.814 176.300 0.047 0.000 1.100 131 R CA 0.976 57.105 56.100 0.049 0.000 0.991 131 R CB -0.317 30.006 30.300 0.039 0.000 0.893 131 R HN 0.360 nan 8.270 nan 0.000 0.443 132 R N 0.231 120.766 120.500 0.058 0.000 2.075 132 R HA -0.032 4.308 4.340 0.000 0.000 0.232 132 R C 2.122 178.459 176.300 0.062 0.000 1.126 132 R CA 1.337 57.472 56.100 0.058 0.000 0.963 132 R CB -0.368 29.976 30.300 0.073 0.000 0.858 132 R HN 0.332 nan 8.270 nan 0.000 0.435 133 A N 1.876 124.746 122.820 0.082 0.000 1.896 133 A HA -0.240 4.080 4.320 0.000 0.000 0.220 133 A C 1.983 179.588 177.584 0.034 0.000 1.206 133 A CA 1.838 53.912 52.037 0.062 0.000 0.647 133 A CB -0.604 18.436 19.000 0.067 0.000 0.828 133 A HN 0.266 nan 8.150 nan 0.000 0.455 134 I N -0.410 120.181 120.570 0.035 0.000 2.060 134 I HA -0.205 3.965 4.170 0.000 0.000 0.233 134 I C 2.323 178.443 176.117 0.005 0.000 1.054 134 I CA 1.577 62.890 61.300 0.021 0.000 1.318 134 I CB -1.649 36.365 38.000 0.022 0.000 1.054 134 I HN 0.262 nan 8.210 nan 0.000 0.395 135 K N 0.513 120.912 120.400 -0.001 0.000 2.107 135 K HA -0.267 4.053 4.320 0.000 0.000 0.211 135 K C 2.101 178.699 176.600 -0.003 0.000 1.049 135 K CA 1.678 57.957 56.287 -0.013 0.000 0.927 135 K CB -0.336 32.159 32.500 -0.009 0.000 0.714 135 K HN 0.482 nan 8.250 nan 0.000 0.452 136 Q N -0.250 119.557 119.800 0.011 0.000 1.990 136 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 136 Q C 1.940 177.946 176.000 0.009 0.000 0.980 136 Q CA 1.600 57.412 55.803 0.015 0.000 0.832 136 Q CB -0.102 28.654 28.738 0.031 0.000 0.897 136 Q HN 0.336 nan 8.270 nan 0.000 0.427 137 A N -0.285 122.540 122.820 0.009 0.000 2.121 137 A HA -0.072 4.248 4.320 0.000 0.000 0.218 137 A C 1.985 179.574 177.584 0.008 0.000 1.154 137 A CA 0.999 53.040 52.037 0.006 0.000 0.679 137 A CB -0.173 18.829 19.000 0.003 0.000 0.795 137 A HN 0.308 nan 8.150 nan 0.000 0.458 138 V N -0.774 119.142 119.914 0.002 0.000 2.725 138 V HA -0.145 3.975 4.120 0.000 0.000 0.247 138 V C 2.563 178.655 176.094 -0.004 0.000 1.058 138 V CA 1.900 64.198 62.300 -0.003 0.000 1.080 138 V CB -0.132 31.674 31.823 -0.027 0.000 0.713 138 V HN 0.680 nan 8.190 nan 0.000 0.465 139 Q N 0.785 120.583 119.800 -0.004 0.000 2.119 139 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 139 Q C 2.253 178.255 176.000 0.004 0.000 0.972 139 Q CA 1.802 57.604 55.803 -0.003 0.000 0.847 139 Q CB -0.349 28.389 28.738 -0.001 0.000 0.903 139 Q HN 0.518 nan 8.270 nan 0.000 0.433 140 R N -0.937 119.566 120.500 0.006 0.000 2.070 140 R HA -0.085 4.255 4.340 0.000 0.000 0.233 140 R C 1.965 178.272 176.300 0.011 0.000 1.137 140 R CA 1.628 57.732 56.100 0.008 0.000 0.945 140 R CB -0.283 30.020 30.300 0.007 0.000 0.845 140 R HN 0.237 nan 8.270 nan 0.000 0.430 141 V N 0.825 120.749 119.914 0.016 0.000 2.867 141 V HA -0.222 3.898 4.120 0.000 0.000 0.260 141 V C 2.207 178.317 176.094 0.026 0.000 1.099 141 V CA 1.260 63.575 62.300 0.025 0.000 1.122 141 V CB -0.217 31.628 31.823 0.037 0.000 0.708 141 V HN 0.393 nan 8.190 nan 0.000 0.490 142 M N -1.145 118.466 119.600 0.020 0.000 2.556 142 M HA 0.046 4.526 4.480 0.000 0.000 0.264 142 M C 2.131 178.439 176.300 0.013 0.000 1.163 142 M CA 1.052 56.363 55.300 0.020 0.000 1.186 142 M CB -0.448 32.160 32.600 0.014 0.000 1.321 142 M HN 0.327 nan 8.290 nan 0.000 0.485 143 E N 0.696 120.901 120.200 0.009 0.000 2.150 143 E HA -0.101 4.249 4.350 0.000 0.000 0.193 143 E C 1.004 177.608 176.600 0.007 0.000 0.985 143 E CA 1.078 57.482 56.400 0.007 0.000 0.814 143 E CB 0.203 29.906 29.700 0.006 0.000 0.752 143 E HN 0.368 nan 8.360 nan 0.000 0.466 144 S N 0.021 115.726 115.700 0.008 0.000 2.930 144 S HA 0.253 4.723 4.470 0.000 0.000 0.257 144 S C 0.492 175.096 174.600 0.007 0.000 1.208 144 S CA 0.016 58.220 58.200 0.007 0.000 1.233 144 S CB -0.189 63.016 63.200 0.008 0.000 0.900 144 S HN 0.347 nan 8.310 nan 0.000 0.472 145 G N 0.095 108.899 108.800 0.006 0.000 2.675 145 G HA2 0.344 4.304 3.960 0.000 0.000 0.196 145 G HA3 0.344 4.304 3.960 0.000 0.000 0.196 145 G C -0.074 174.828 174.900 0.003 0.000 0.679 145 G CA -0.222 44.880 45.100 0.003 0.000 0.886 145 G HN 1.790 nan 8.290 nan 0.000 0.320 146 A N 2.318 125.142 122.820 0.007 0.000 2.490 146 A HA 0.864 5.184 4.320 0.000 0.000 0.292 146 A C -0.213 177.387 177.584 0.027 0.000 1.047 146 A CA -0.281 51.762 52.037 0.011 0.000 0.632 146 A CB 0.824 19.841 19.000 0.027 0.000 1.323 146 A HN 0.974 nan 8.150 nan 0.000 0.448 147 K N 0.230 120.658 120.400 0.047 0.000 3.253 147 K HA 0.496 4.816 4.320 0.000 0.000 0.174 147 K C -0.320 176.440 176.600 0.267 0.000 1.071 147 K CA 0.343 56.702 56.287 0.120 0.000 0.836 147 K CB 1.421 33.971 32.500 0.083 0.000 0.922 147 K HN 1.646 nan 8.250 nan 0.000 0.565 148 G N 0.633 109.546 108.800 0.187 0.000 1.853 148 G HA2 0.373 4.333 3.960 0.000 0.000 0.225 148 G HA3 0.373 4.333 3.960 0.000 0.000 0.225 148 G C -1.435 173.544 174.900 0.132 0.000 1.960 148 G CA -0.636 44.586 45.100 0.203 0.000 0.909 148 G HN 0.209 nan 8.290 nan 0.000 0.599 149 A N 2.393 125.252 122.820 0.064 0.000 2.409 149 A HA 0.838 5.158 4.320 0.000 0.000 0.300 149 A C -0.286 177.290 177.584 -0.014 0.000 1.273 149 A CA -0.665 51.397 52.037 0.041 0.000 0.774 149 A CB 1.196 20.205 19.000 0.015 0.000 1.144 149 A HN 0.599 nan 8.150 nan 0.000 0.472 150 K N 2.364 122.786 120.400 0.036 0.000 2.545 150 K HA 0.601 4.921 4.320 0.000 0.000 0.252 150 K C -1.763 174.889 176.600 0.087 0.000 0.948 150 K CA -0.335 55.923 56.287 -0.049 0.000 0.827 150 K CB 1.745 34.160 32.500 -0.141 0.000 1.128 150 K HN 0.371 nan 8.250 nan 0.000 0.429 151 V N 6.276 126.203 119.914 0.021 0.000 2.409 151 V HA 0.401 4.521 4.120 0.000 0.000 0.290 151 V C -0.079 176.078 176.094 0.105 0.000 1.017 151 V CA -0.807 61.559 62.300 0.109 0.000 0.841 151 V CB 1.258 33.126 31.823 0.075 0.000 1.003 151 V HN 0.733 nan 8.190 nan 0.000 0.426 152 I N 4.637 125.320 120.570 0.188 0.000 2.472 152 I HA 0.495 4.665 4.170 0.000 0.000 0.290 152 I C -0.548 175.679 176.117 0.183 0.000 1.016 152 I CA -0.512 60.905 61.300 0.194 0.000 1.348 152 I CB 1.817 39.949 38.000 0.219 0.000 1.417 152 I HN 0.300 nan 8.210 nan 0.000 0.521 153 V N 4.919 124.926 119.914 0.155 0.000 2.509 153 V HA 0.247 4.367 4.120 0.000 0.000 0.289 153 V C -0.521 175.645 176.094 0.120 0.000 1.026 153 V CA -0.544 61.837 62.300 0.135 0.000 0.872 153 V CB 1.526 33.411 31.823 0.103 0.000 1.017 153 V HN 0.825 nan 8.190 nan 0.000 0.436 154 S N 2.560 118.340 115.700 0.132 0.000 2.482 154 S HA 1.016 5.486 4.470 0.000 0.000 0.303 154 S C 0.158 174.817 174.600 0.099 0.000 1.091 154 S CA -0.130 58.131 58.200 0.102 0.000 1.057 154 S CB 2.144 65.400 63.200 0.094 0.000 1.031 154 S HN 1.729 nan 8.310 nan 0.000 0.485 155 G N 1.726 110.567 108.800 0.068 0.000 2.340 155 G HA2 0.100 4.060 3.960 0.000 0.000 0.282 155 G HA3 0.100 4.060 3.960 0.000 0.000 0.282 155 G C -1.310 173.605 174.900 0.025 0.000 1.312 155 G CA -1.277 43.862 45.100 0.066 0.000 0.942 155 G HN 0.651 nan 8.290 nan 0.000 0.495 156 R N 0.435 120.943 120.500 0.013 0.000 4.559 156 R HA 0.158 4.498 4.340 0.000 0.000 0.177 156 R C 0.586 176.738 176.300 -0.248 0.000 1.875 156 R CA -0.021 56.020 56.100 -0.098 0.000 1.509 156 R CB -0.821 29.424 30.300 -0.091 0.000 1.395 156 R HN 0.398 nan 8.270 nan 0.000 0.830 157 I N 1.293 121.783 120.570 -0.132 0.000 2.919 157 I HA -0.160 4.010 4.170 0.000 0.000 0.299 157 I C 1.481 177.478 176.117 -0.201 0.000 1.221 157 I CA 1.047 62.273 61.300 -0.124 0.000 1.424 157 I CB 0.104 38.080 38.000 -0.040 0.000 1.358 157 I HN 0.738 nan 8.210 nan 0.000 0.551 158 G N 4.652 113.317 108.800 -0.224 0.000 2.168 158 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 158 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 158 G C 1.026 175.709 174.900 -0.362 0.000 0.997 158 G CA 0.429 45.410 45.100 -0.198 0.000 0.708 158 G HN 1.663 nan 8.290 nan 0.000 0.520 159 G N -1.445 106.860 108.800 -0.826 0.000 2.179 159 G HA2 0.141 4.101 3.960 0.000 0.000 0.260 159 G HA3 0.141 4.101 3.960 0.000 0.000 0.260 159 G C 0.928 175.633 174.900 -0.324 0.000 0.977 159 G CA 1.183 45.789 45.100 -0.824 0.000 0.641 159 G HN 2.345 nan 8.290 nan 0.000 0.533 160 A N 0.298 122.972 122.820 -0.243 0.000 2.537 160 A HA 0.506 4.826 4.320 0.000 0.000 0.260 160 A C 1.355 178.884 177.584 -0.091 0.000 1.082 160 A CA 1.557 53.520 52.037 -0.123 0.000 0.765 160 A CB 0.188 19.131 19.000 -0.093 0.000 1.019 160 A HN 0.832 nan 8.150 nan 0.000 0.507 161 E N 2.224 122.393 120.200 -0.051 0.000 2.055 161 E HA -0.243 4.107 4.350 0.000 0.000 0.209 161 E C 1.074 177.661 176.600 -0.020 0.000 1.036 161 E CA 2.125 58.510 56.400 -0.024 0.000 0.849 161 E CB -0.162 29.531 29.700 -0.011 0.000 0.767 161 E HN 0.729 nan 8.360 nan 0.000 0.461 162 Q N 0.649 120.436 119.800 -0.021 0.000 2.465 162 Q HA 0.277 4.617 4.340 0.000 0.000 0.237 162 Q C -1.211 174.778 176.000 -0.019 0.000 1.288 162 Q CA 0.489 56.282 55.803 -0.016 0.000 0.888 162 Q CB -0.422 28.307 28.738 -0.015 0.000 1.570 162 Q HN 0.372 nan 8.270 nan 0.000 0.532 163 A N 4.682 127.495 122.820 -0.013 0.000 2.567 163 A HA 0.160 4.480 4.320 0.000 0.000 0.240 163 A C 0.103 177.684 177.584 -0.005 0.000 1.053 163 A CA 0.325 52.357 52.037 -0.008 0.000 0.755 163 A CB 0.246 19.251 19.000 0.008 0.000 0.978 163 A HN 0.824 nan 8.150 nan 0.000 0.507 164 R N 0.335 120.834 120.500 -0.003 0.000 3.234 164 R HA 0.796 5.136 4.340 0.000 0.000 0.223 164 R C -0.404 175.906 176.300 0.016 0.000 1.644 164 R CA -0.489 55.612 56.100 0.001 0.000 1.009 164 R CB 0.762 31.062 30.300 0.001 0.000 1.959 164 R HN 0.655 nan 8.270 nan 0.000 0.534 165 T N 0.175 114.742 114.554 0.021 0.000 2.952 165 T HA 0.301 4.651 4.350 0.000 0.000 0.305 165 T C -1.713 173.028 174.700 0.069 0.000 1.064 165 T CA -0.550 61.575 62.100 0.041 0.000 1.008 165 T CB 1.546 70.423 68.868 0.014 0.000 1.078 165 T HN 0.359 nan 8.240 nan 0.000 0.459 166 E N 3.367 123.630 120.200 0.105 0.000 2.220 166 E HA 0.456 4.807 4.350 0.000 0.000 0.256 166 E C -1.781 174.944 176.600 0.209 0.000 0.881 166 E CA -0.564 55.919 56.400 0.139 0.000 0.766 166 E CB 0.693 30.453 29.700 0.099 0.000 1.187 166 E HN 0.617 nan 8.360 nan 0.000 0.419 167 W N 3.991 125.286 121.300 -0.009 0.000 2.448 167 W HA 0.726 5.386 4.660 0.000 0.000 0.339 167 W C -1.016 175.493 176.519 -0.017 0.000 1.124 167 W CA -0.463 56.867 57.345 -0.025 0.000 1.262 167 W CB 1.338 30.770 29.460 -0.046 0.000 1.251 167 W HN 0.562 nan 8.180 nan 0.000 0.597 168 A N 3.646 126.234 122.820 -0.388 0.000 2.483 168 A HA 0.629 4.949 4.320 0.000 0.000 0.315 168 A C -1.447 175.855 177.584 -0.471 0.000 1.027 168 A CA -0.035 51.745 52.037 -0.428 0.000 0.996 168 A CB -0.293 18.617 19.000 -0.150 0.000 1.288 168 A HN 1.484 nan 8.150 nan 0.000 0.371 169 A N 1.603 124.072 122.820 -0.584 0.000 2.681 169 A HA 1.043 5.363 4.320 0.000 0.000 0.278 169 A C -0.447 176.979 177.584 -0.263 0.000 1.272 169 A CA -0.267 51.536 52.037 -0.389 0.000 0.750 169 A CB 1.409 20.135 19.000 -0.457 0.000 1.351 169 A HN 1.588 nan 8.150 nan 0.000 0.514 170 Q N -2.471 117.223 119.800 -0.177 0.000 2.736 170 Q HA 0.466 4.806 4.340 0.000 0.000 0.273 170 Q C -0.127 175.838 176.000 -0.058 0.000 0.948 170 Q CA 0.410 56.149 55.803 -0.108 0.000 0.854 170 Q CB 1.442 30.136 28.738 -0.073 0.000 1.569 170 Q HN 2.771 nan 8.270 nan 0.000 0.405 171 G N 1.965 110.744 108.800 -0.035 0.000 2.601 171 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 171 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 171 G C -0.877 174.016 174.900 -0.012 0.000 1.294 171 G CA -0.039 45.062 45.100 0.002 0.000 0.912 171 G HN 0.577 nan 8.290 nan 0.000 0.574 172 R N -1.191 119.322 120.500 0.021 0.000 2.532 172 R HA 0.601 4.941 4.340 0.000 0.000 0.272 172 R C -0.505 175.698 176.300 -0.160 0.000 1.032 172 R CA -0.307 55.756 56.100 -0.061 0.000 1.089 172 R CB 1.632 31.909 30.300 -0.039 0.000 1.098 172 R HN 0.670 nan 8.270 nan 0.000 0.526 173 V N 2.711 122.443 119.914 -0.302 0.000 3.829 173 V HA 0.116 4.236 4.120 0.000 0.000 0.409 173 V C -2.491 173.387 176.094 -0.359 0.000 1.319 173 V CA -1.007 61.081 62.300 -0.354 0.000 1.906 173 V CB 1.225 32.954 31.823 -0.157 0.000 0.812 173 V HN 0.691 nan 8.190 nan 0.000 0.520 174 P HA 0.247 nan 4.420 nan 0.000 0.267 174 P C 0.561 177.760 177.300 -0.168 0.000 1.328 174 P CA 0.027 62.958 63.100 -0.282 0.000 0.990 174 P CB 0.520 32.076 31.700 -0.240 0.000 1.168 175 L N 1.382 122.499 121.223 -0.177 0.000 2.645 175 L HA 0.058 4.398 4.340 0.000 0.000 0.235 175 L C 1.293 178.197 176.870 0.057 0.000 1.150 175 L CA 1.109 55.912 54.840 -0.061 0.000 0.911 175 L CB -1.158 40.823 42.059 -0.130 0.000 1.077 175 L HN 0.532 nan 8.230 nan 0.000 0.438 176 H N -2.325 116.754 119.070 0.016 0.000 2.986 176 H HA 0.231 4.787 4.556 0.000 0.000 0.267 176 H C 0.084 175.538 175.328 0.209 0.000 1.072 176 H CA -0.216 55.867 56.048 0.057 0.000 1.202 176 H CB 0.847 30.605 29.762 -0.006 0.000 1.535 176 H HN 0.142 nan 8.280 nan 0.000 0.522 177 T N 3.001 117.719 114.554 0.274 0.000 2.733 177 T HA 0.067 4.417 4.350 0.000 0.000 0.294 177 T C 1.367 176.197 174.700 0.218 0.000 0.956 177 T CA -0.397 61.827 62.100 0.205 0.000 0.987 177 T CB 1.531 70.470 68.868 0.118 0.000 0.920 177 T HN 0.118 nan 8.240 nan 0.000 0.470 178 L N 3.008 124.313 121.223 0.136 0.000 2.046 178 L HA -0.081 4.259 4.340 0.000 0.000 0.208 178 L C 2.343 179.235 176.870 0.037 0.000 1.077 178 L CA 1.848 56.679 54.840 -0.016 0.000 0.747 178 L CB -0.811 41.144 42.059 -0.172 0.000 0.896 178 L HN 0.724 nan 8.230 nan 0.000 0.432 179 R N -0.156 120.383 120.500 0.066 0.000 2.823 179 R HA 0.268 4.608 4.340 0.000 0.000 0.250 179 R C 1.338 177.737 176.300 0.165 0.000 1.332 179 R CA 0.625 56.775 56.100 0.083 0.000 1.259 179 R CB -0.241 30.098 30.300 0.065 0.000 1.225 179 R HN 0.140 nan 8.270 nan 0.000 0.545 180 A N 1.571 124.532 122.820 0.235 0.000 1.901 180 A HA -0.010 4.310 4.320 0.000 0.000 0.210 180 A C 0.548 178.404 177.584 0.453 0.000 1.208 180 A CA 0.501 52.832 52.037 0.491 0.000 0.644 180 A CB -0.102 19.120 19.000 0.371 0.000 0.863 180 A HN 0.662 nan 8.150 nan 0.000 0.454 181 N N -1.182 117.685 118.700 0.277 0.000 2.413 181 N HA -0.127 4.613 4.740 0.000 0.000 0.282 181 N C -1.081 174.586 175.510 0.262 0.000 1.368 181 N CA 0.636 53.797 53.050 0.185 0.000 0.627 181 N CB -1.589 36.943 38.487 0.075 0.000 0.899 181 N HN 0.417 nan 8.380 nan 0.000 0.517 182 I N 1.178 121.904 120.570 0.260 0.000 2.478 182 I HA 0.273 4.443 4.170 0.000 0.000 0.287 182 I C -0.271 175.964 176.117 0.198 0.000 1.042 182 I CA -0.921 60.547 61.300 0.280 0.000 1.067 182 I CB 1.640 39.835 38.000 0.325 0.000 1.233 182 I HN 0.345 nan 8.210 nan 0.000 0.431 183 D N 5.778 126.272 120.400 0.157 0.000 2.277 183 D HA 0.240 4.880 4.640 0.000 0.000 0.249 183 D C -1.381 174.987 176.300 0.114 0.000 1.134 183 D CA 0.362 54.428 54.000 0.109 0.000 0.863 183 D CB 0.811 41.652 40.800 0.070 0.000 1.143 183 D HN 0.361 nan 8.370 nan 0.000 0.458 184 Y N 2.325 122.583 120.300 -0.069 0.000 2.421 184 Y HA 0.639 5.189 4.550 0.000 0.000 0.339 184 Y C -0.726 175.135 175.900 -0.065 0.000 0.996 184 Y CA -0.831 57.148 58.100 -0.201 0.000 1.046 184 Y CB 1.572 39.712 38.460 -0.533 0.000 1.226 184 Y HN 0.353 nan 8.280 nan 0.000 0.445 185 G N 3.845 112.324 108.800 -0.535 0.000 2.680 185 G HA2 0.586 4.546 3.960 0.000 0.000 0.290 185 G HA3 0.586 4.546 3.960 0.000 0.000 0.290 185 G C -2.551 172.154 174.900 -0.326 0.000 1.355 185 G CA -0.830 43.973 45.100 -0.496 0.000 0.903 185 G HN 0.645 nan 8.290 nan 0.000 0.474 186 F N 0.116 119.873 119.950 -0.321 0.000 2.593 186 F HA 0.849 5.376 4.527 0.000 0.000 0.320 186 F C -0.189 175.565 175.800 -0.077 0.000 1.060 186 F CA -0.570 57.349 58.000 -0.135 0.000 0.940 186 F CB 2.342 41.281 39.000 -0.102 0.000 1.268 186 F HN 0.869 nan 8.300 nan 0.000 0.475 187 A N 4.263 126.264 122.820 -1.365 0.000 2.606 187 A HA 0.679 4.999 4.320 0.000 0.000 0.293 187 A C -1.738 175.188 177.584 -1.097 0.000 1.082 187 A CA -0.701 50.794 52.037 -0.903 0.000 0.685 187 A CB 1.190 19.926 19.000 -0.441 0.000 1.284 187 A HN 0.685 nan 8.150 nan 0.000 0.408 188 L N -0.241 120.684 121.223 -0.497 0.000 2.826 188 L HA 0.816 5.156 4.340 0.000 0.000 0.160 188 L C 1.370 178.149 176.870 -0.152 0.000 1.810 188 L CA 0.915 55.615 54.840 -0.233 0.000 2.452 188 L CB 0.057 42.071 42.059 -0.076 0.000 2.919 188 L HN 1.559 nan 8.230 nan 0.000 0.622 189 A N -0.936 121.844 122.820 -0.066 0.000 2.355 189 A HA 0.053 4.373 4.320 0.000 0.000 0.222 189 A C 0.062 177.632 177.584 -0.023 0.000 2.875 189 A CA -0.534 51.483 52.037 -0.034 0.000 1.652 189 A CB -0.794 18.208 19.000 0.005 0.000 0.208 189 A HN 0.605 nan 8.150 nan 0.000 0.616 190 R N 1.377 121.860 120.500 -0.028 0.000 4.662 190 R HA 0.061 4.401 4.340 0.000 0.000 0.189 190 R C 0.568 176.817 176.300 -0.085 0.000 0.345 190 R CA 1.204 57.282 56.100 -0.036 0.000 0.933 190 R CB -1.297 28.985 30.300 -0.030 0.000 0.923 190 R HN 0.583 nan 8.270 nan 0.000 0.272 191 T N -1.141 113.320 114.554 -0.155 0.000 2.946 191 T HA 0.195 4.545 4.350 0.000 0.000 0.295 191 T C 1.445 175.931 174.700 -0.357 0.000 1.143 191 T CA -0.122 61.774 62.100 -0.339 0.000 0.944 191 T CB 0.818 69.239 68.868 -0.746 0.000 1.800 191 T HN 0.336 nan 8.240 nan 0.000 0.590 192 T N 0.587 114.816 114.554 -0.541 0.000 2.770 192 T HA -0.028 4.322 4.350 0.000 0.000 0.263 192 T C 1.826 176.413 174.700 -0.189 0.000 1.039 192 T CA 1.726 63.645 62.100 -0.302 0.000 1.142 192 T CB -0.789 67.942 68.868 -0.228 0.000 0.868 192 T HN 0.750 nan 8.240 nan 0.000 0.435 193 Y N 1.842 122.155 120.300 0.022 0.000 2.421 193 Y HA 0.415 4.965 4.550 0.000 0.000 0.292 193 Y C 1.421 177.334 175.900 0.022 0.000 1.136 193 Y CA -0.207 57.906 58.100 0.021 0.000 1.255 193 Y CB -0.801 37.673 38.460 0.023 0.000 0.991 193 Y HN 0.436 nan 8.280 nan 0.000 0.552 194 G N -0.574 108.275 108.800 0.081 0.000 2.302 194 G HA2 0.115 4.075 3.960 0.000 0.000 0.276 194 G HA3 0.115 4.075 3.960 0.000 0.000 0.276 194 G C -1.297 173.658 174.900 0.092 0.000 1.316 194 G CA -0.665 44.486 45.100 0.085 0.000 0.988 194 G HN 0.107 nan 8.290 nan 0.000 0.479 195 V N 0.924 120.895 119.914 0.094 0.000 3.264 195 V HA 0.708 4.828 4.120 0.000 0.000 0.304 195 V C 0.521 176.699 176.094 0.140 0.000 1.086 195 V CA -0.413 61.946 62.300 0.098 0.000 1.090 195 V CB 1.389 33.268 31.823 0.093 0.000 1.112 195 V HN 0.740 nan 8.190 nan 0.000 0.472 196 L N 0.565 121.868 121.223 0.133 0.000 2.359 196 L HA 0.777 5.117 4.340 0.000 0.000 0.256 196 L C -0.029 176.946 176.870 0.175 0.000 1.026 196 L CA -0.110 54.817 54.840 0.144 0.000 0.828 196 L CB 2.104 44.241 42.059 0.130 0.000 1.406 196 L HN 0.804 nan 8.230 nan 0.000 0.413 197 G N 0.968 109.897 108.800 0.214 0.000 2.609 197 G HA2 0.597 4.557 3.960 0.000 0.000 0.308 197 G HA3 0.597 4.557 3.960 0.000 0.000 0.308 197 G C -1.441 173.641 174.900 0.303 0.000 1.369 197 G CA -0.242 45.101 45.100 0.405 0.000 0.958 197 G HN 0.239 nan 8.290 nan 0.000 0.499 198 V N 2.187 122.207 119.914 0.177 0.000 2.407 198 V HA 0.499 4.619 4.120 0.000 0.000 0.291 198 V C -0.233 176.031 176.094 0.283 0.000 1.018 198 V CA -1.016 61.347 62.300 0.105 0.000 0.842 198 V CB 1.330 33.101 31.823 -0.086 0.000 0.996 198 V HN 0.662 nan 8.190 nan 0.000 0.426 199 K N 3.245 123.878 120.400 0.388 0.000 2.323 199 K HA 0.861 5.182 4.320 0.000 0.000 0.259 199 K C -0.527 176.337 176.600 0.440 0.000 0.947 199 K CA -0.460 56.149 56.287 0.536 0.000 0.819 199 K CB 2.617 35.452 32.500 0.559 0.000 1.109 199 K HN 0.821 nan 8.250 nan 0.000 0.429 200 A N 3.073 126.134 122.820 0.401 0.000 2.355 200 A HA 0.644 4.964 4.320 0.000 0.000 0.317 200 A C -1.663 176.064 177.584 0.239 0.000 1.094 200 A CA -0.619 51.607 52.037 0.315 0.000 0.764 200 A CB 0.577 19.678 19.000 0.168 0.000 1.230 200 A HN 0.610 nan 8.150 nan 0.000 0.448 201 Y N 1.277 121.670 120.300 0.156 0.000 2.350 201 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 201 Y C -0.134 175.839 175.900 0.122 0.000 0.961 201 Y CA -0.869 57.315 58.100 0.140 0.000 1.100 201 Y CB 1.811 40.297 38.460 0.044 0.000 1.179 201 Y HN 0.495 nan 8.280 nan 0.000 0.454 202 I N 4.698 125.414 120.570 0.243 0.000 2.468 202 I HA 0.202 4.372 4.170 0.000 0.000 0.284 202 I C -1.046 175.230 176.117 0.264 0.000 1.038 202 I CA -0.706 60.718 61.300 0.208 0.000 1.083 202 I CB 1.251 39.330 38.000 0.133 0.000 1.223 202 I HN 0.395 nan 8.210 nan 0.000 0.443 203 F N 6.675 126.676 119.950 0.085 0.000 2.371 203 F HA 0.571 5.098 4.527 0.000 0.000 0.329 203 F C -0.033 175.798 175.800 0.053 0.000 1.107 203 F CA -0.134 57.909 58.000 0.072 0.000 1.137 203 F CB 1.013 40.051 39.000 0.062 0.000 1.214 203 F HN 0.309 nan 8.300 nan 0.000 0.536 204 L N 2.127 123.030 121.223 -0.534 0.000 3.327 204 L HA 0.645 4.985 4.340 0.000 0.000 0.168 204 L C 0.814 177.289 176.870 -0.658 0.000 1.196 204 L CA 0.230 54.804 54.840 -0.444 0.000 0.848 204 L CB -0.398 41.544 42.059 -0.195 0.000 1.459 204 L HN 0.744 nan 8.230 nan 0.000 0.574 205 G N -0.926 107.519 108.800 -0.592 0.000 2.529 205 G HA2 0.242 4.202 3.960 0.000 0.000 0.238 205 G HA3 0.242 4.202 3.960 0.000 0.000 0.238 205 G C -1.894 172.886 174.900 -0.200 0.000 1.207 205 G CA -0.303 44.551 45.100 -0.410 0.000 0.928 205 G HN 0.013 nan 8.290 nan 0.000 0.495 206 E N 0.000 120.151 120.200 -0.082 0.000 2.725 206 E HA 0.000 4.350 4.350 0.000 0.000 0.291 206 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 206 E CB 0.000 29.709 29.700 0.015 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440