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 3kis_1_c DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.872 174.900 -0.047 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 3 N N 0.557 119.225 118.700 -0.054 0.000 3.464 3 N HA 0.507 5.247 4.740 -0.000 0.000 0.335 3 N C -0.670 174.793 175.510 -0.079 0.000 1.489 3 N CA -0.722 52.292 53.050 -0.060 0.000 0.652 3 N CB -0.206 38.252 38.487 -0.049 0.000 2.334 3 N HN 0.087 nan 8.380 nan 0.000 0.560 4 K N 0.659 121.005 120.400 -0.091 0.000 5.464 4 K HA -0.136 4.184 4.320 -0.000 0.000 0.546 4 K C -0.600 175.917 176.600 -0.138 0.000 1.400 4 K CA 0.209 56.419 56.287 -0.128 0.000 1.316 4 K CB -1.309 31.119 32.500 -0.119 0.000 1.861 4 K HN 0.543 nan 8.250 nan 0.000 0.307 5 I N 0.597 121.072 120.570 -0.158 0.000 2.532 5 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 5 I C 0.726 176.795 176.117 -0.081 0.000 1.014 5 I CA -0.527 60.703 61.300 -0.116 0.000 1.340 5 I CB 0.775 38.705 38.000 -0.117 0.000 1.422 5 I HN 0.594 nan 8.210 nan 0.000 0.528 6 H N 7.339 126.334 119.070 -0.125 0.000 3.198 6 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 6 H C -1.444 173.842 175.328 -0.070 0.000 0.935 6 H CA -0.112 55.858 56.048 -0.130 0.000 1.365 6 H CB 0.694 30.428 29.762 -0.048 0.000 1.267 6 H HN 0.495 nan 8.280 nan 0.000 0.572 7 P HA -0.143 nan 4.420 nan 0.000 0.229 7 P C 1.032 178.458 177.300 0.211 0.000 1.160 7 P CA 0.757 63.968 63.100 0.186 0.000 0.777 7 P CB 0.431 32.197 31.700 0.109 0.000 0.814 8 I N 1.016 121.688 120.570 0.169 0.000 2.201 8 I HA -0.033 4.137 4.170 -0.000 0.000 0.233 8 I C 2.764 178.816 176.117 -0.108 0.000 1.067 8 I CA 1.787 63.066 61.300 -0.035 0.000 1.354 8 I CB -2.302 35.545 38.000 -0.255 0.000 1.108 8 I HN -0.000 nan 8.210 nan 0.000 0.411 9 G N 0.214 108.890 108.800 -0.208 0.000 2.549 9 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.222 9 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.222 9 G C 1.588 176.486 174.900 -0.003 0.000 1.100 9 G CA 0.549 45.555 45.100 -0.157 0.000 0.739 9 G HN 0.312 nan 8.290 nan 0.000 0.577 10 F N 1.005 120.900 119.950 -0.091 0.000 2.335 10 F HA 0.238 4.765 4.527 -0.000 0.000 0.296 10 F C 2.443 178.217 175.800 -0.044 0.000 1.091 10 F CA 0.434 58.404 58.000 -0.049 0.000 1.399 10 F CB 0.055 39.043 39.000 -0.020 0.000 1.067 10 F HN -0.058 nan 8.300 nan 0.000 0.520 11 R N 0.490 120.901 120.500 -0.148 0.000 2.080 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.222 11 R C 2.359 178.556 176.300 -0.171 0.000 1.107 11 R CA 0.853 56.818 56.100 -0.224 0.000 0.980 11 R CB -1.198 29.045 30.300 -0.095 0.000 0.879 11 R HN 0.352 nan 8.270 nan 0.000 0.439 12 L N 0.007 121.109 121.223 -0.201 0.000 2.402 12 L HA -0.396 3.943 4.340 -0.000 0.000 0.240 12 L C 2.330 179.149 176.870 -0.084 0.000 1.135 12 L CA 2.140 56.783 54.840 -0.328 0.000 0.830 12 L CB -1.631 40.018 42.059 -0.683 0.000 0.988 12 L HN 0.403 nan 8.230 nan 0.000 0.428 13 G N -0.537 108.242 108.800 -0.035 0.000 2.703 13 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 13 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 13 G C 0.715 175.702 174.900 0.145 0.000 1.183 13 G CA 1.409 46.601 45.100 0.153 0.000 0.775 13 G HN 0.438 nan 8.290 nan 0.000 0.615 14 I N -2.526 118.065 120.570 0.035 0.000 3.100 14 I HA 0.431 4.601 4.170 -0.000 0.000 0.312 14 I C 1.500 177.630 176.117 0.022 0.000 1.063 14 I CA 0.256 61.574 61.300 0.031 0.000 1.031 14 I CB 1.683 39.678 38.000 -0.009 0.000 1.243 14 I HN 0.422 nan 8.210 nan 0.000 0.483 15 T N 1.322 115.894 114.554 0.030 0.000 13.704 15 T HA -0.343 4.007 4.350 -0.000 0.000 0.419 15 T C 0.311 175.044 174.700 0.054 0.000 1.441 15 T CA 1.619 63.739 62.100 0.033 0.000 2.347 15 T CB -1.007 67.871 68.868 0.016 0.000 2.784 15 T HN 0.769 nan 8.240 nan 0.000 0.477 16 R N 4.304 124.828 120.500 0.040 0.000 2.370 16 R HA 0.380 4.720 4.340 -0.000 0.000 0.309 16 R C -1.244 175.125 176.300 0.115 0.000 1.059 16 R CA 0.230 56.361 56.100 0.051 0.000 0.981 16 R CB 0.016 30.316 30.300 0.001 0.000 0.972 16 R HN 0.490 nan 8.270 nan 0.000 0.437 17 D N 3.835 124.340 120.400 0.176 0.000 2.177 17 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 17 D C -0.208 176.323 176.300 0.386 0.000 1.063 17 D CA -0.054 54.153 54.000 0.345 0.000 0.867 17 D CB 0.500 41.433 40.800 0.222 0.000 1.168 17 D HN 0.416 nan 8.370 nan 0.000 0.445 18 W N 1.449 122.744 121.300 -0.009 0.000 2.580 18 W HA -0.147 4.513 4.660 -0.000 0.000 0.337 18 W C 1.273 177.793 176.519 0.001 0.000 1.088 18 W CA 0.197 57.533 57.345 -0.015 0.000 1.189 18 W CB 0.340 29.781 29.460 -0.032 0.000 1.131 18 W HN 0.595 nan 8.180 nan 0.000 0.563 19 E N 1.923 122.218 120.200 0.158 0.000 2.405 19 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 19 E C -0.044 176.638 176.600 0.137 0.000 1.149 19 E CA 0.271 56.728 56.400 0.095 0.000 0.933 19 E CB -0.030 29.683 29.700 0.022 0.000 1.028 19 E HN 0.239 nan 8.360 nan 0.000 0.487 20 S N 0.043 115.877 115.700 0.224 0.000 2.288 20 S HA 0.095 4.565 4.470 -0.000 0.000 0.214 20 S C -1.345 173.424 174.600 0.281 0.000 0.720 20 S CA -0.888 57.484 58.200 0.287 0.000 0.934 20 S CB -0.009 63.374 63.200 0.307 0.000 1.349 20 S HN 0.357 nan 8.310 nan 0.000 0.382 21 R N 3.819 124.488 120.500 0.281 0.000 2.514 21 R HA 0.923 5.263 4.340 -0.000 0.000 0.301 21 R C -0.247 176.226 176.300 0.289 0.000 0.962 21 R CA -0.721 55.437 56.100 0.097 0.000 0.882 21 R CB 1.153 31.447 30.300 -0.010 0.000 1.143 21 R HN 0.564 nan 8.270 nan 0.000 0.452 22 W N 0.965 122.217 121.300 -0.080 0.000 2.832 22 W HA 0.259 4.919 4.660 -0.000 0.000 0.431 22 W C -2.303 174.173 176.519 -0.070 0.000 0.926 22 W CA -1.182 56.124 57.345 -0.064 0.000 1.086 22 W CB -0.069 29.355 29.460 -0.059 0.000 1.483 22 W HN 0.572 nan 8.180 nan 0.000 0.582 23 Y N 1.556 121.958 120.300 0.170 0.000 2.633 23 Y HA 0.808 5.358 4.550 -0.000 0.000 0.339 23 Y C -0.844 175.130 175.900 0.123 0.000 1.045 23 Y CA -0.482 57.600 58.100 -0.030 0.000 1.098 23 Y CB 1.852 40.305 38.460 -0.013 0.000 1.296 23 Y HN 0.950 nan 8.280 nan 0.000 0.494 24 A N 1.532 123.525 122.820 -1.379 0.000 2.585 24 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 24 A C -0.981 176.044 177.584 -0.931 0.000 1.047 24 A CA -0.269 51.325 52.037 -0.738 0.000 0.723 24 A CB 0.212 19.105 19.000 -0.178 0.000 1.275 24 A HN 1.357 nan 8.150 nan 0.000 0.408 25 G N 0.358 108.966 108.800 -0.321 0.000 2.537 25 G HA2 0.478 4.438 3.960 -0.000 0.000 0.273 25 G HA3 0.478 4.438 3.960 -0.000 0.000 0.273 25 G C 0.415 175.329 174.900 0.023 0.000 1.189 25 G CA -0.388 44.672 45.100 -0.066 0.000 0.881 25 G HN 1.051 nan 8.290 nan 0.000 0.535 26 K N 0.055 120.492 120.400 0.062 0.000 3.414 26 K HA 0.093 4.413 4.320 -0.000 0.000 0.297 26 K C 0.333 176.973 176.600 0.066 0.000 0.885 26 K CA 0.475 56.802 56.287 0.067 0.000 1.051 26 K CB -0.094 32.440 32.500 0.055 0.000 1.158 26 K HN 0.482 nan 8.250 nan 0.000 0.365 27 K N -0.403 120.050 120.400 0.088 0.000 2.591 27 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 27 K C 1.001 177.701 176.600 0.166 0.000 1.711 27 K CA -0.152 56.198 56.287 0.104 0.000 1.059 27 K CB 0.610 33.169 32.500 0.098 0.000 1.449 27 K HN 0.043 nan 8.250 nan 0.000 0.605 28 Q N -0.504 119.399 119.800 0.172 0.000 2.422 28 Q HA 0.158 4.498 4.340 -0.000 0.000 0.255 28 Q C 1.425 177.590 176.000 0.274 0.000 0.864 28 Q CA 0.162 56.107 55.803 0.238 0.000 0.968 28 Q CB 0.150 28.991 28.738 0.172 0.000 1.130 28 Q HN 0.286 nan 8.270 nan 0.000 0.556 29 Y N 2.539 122.887 120.300 0.079 0.000 2.096 29 Y HA -0.417 4.133 4.550 -0.000 0.000 0.276 29 Y C 2.672 178.623 175.900 0.085 0.000 1.209 29 Y CA 2.043 60.193 58.100 0.084 0.000 1.137 29 Y CB 0.177 38.597 38.460 -0.066 0.000 0.956 29 Y HN 0.098 nan 8.280 nan 0.000 0.506 30 R N -0.623 119.972 120.500 0.158 0.000 2.082 30 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 30 R C 2.179 178.489 176.300 0.017 0.000 1.136 30 R CA 2.014 58.092 56.100 -0.038 0.000 0.935 30 R CB -0.563 29.586 30.300 -0.252 0.000 0.842 30 R HN 0.465 nan 8.270 nan 0.000 0.430 31 H N 0.555 119.706 119.070 0.135 0.000 2.352 31 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 31 H C 2.234 177.633 175.328 0.119 0.000 1.097 31 H CA 1.790 57.899 56.048 0.101 0.000 1.311 31 H CB -0.258 29.547 29.762 0.071 0.000 1.377 31 H HN 0.275 nan 8.280 nan 0.000 0.504 32 L N -0.092 121.308 121.223 0.295 0.000 2.056 32 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 32 L C 2.650 179.709 176.870 0.314 0.000 1.078 32 L CA 0.456 55.416 54.840 0.200 0.000 0.749 32 L CB -0.393 41.756 42.059 0.150 0.000 0.901 32 L HN 0.132 nan 8.230 nan 0.000 0.433 33 L N 0.082 121.605 121.223 0.500 0.000 2.017 33 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 33 L C 2.346 179.365 176.870 0.249 0.000 1.073 33 L CA 1.566 56.681 54.840 0.459 0.000 0.745 33 L CB -0.548 41.753 42.059 0.402 0.000 0.894 33 L HN 0.136 nan 8.230 nan 0.000 0.432 34 L N -0.623 120.706 121.223 0.177 0.000 2.013 34 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 34 L C 2.535 179.470 176.870 0.108 0.000 1.073 34 L CA 2.128 57.038 54.840 0.117 0.000 0.753 34 L CB -0.316 41.806 42.059 0.104 0.000 0.890 34 L HN 0.551 nan 8.230 nan 0.000 0.432 35 E N -0.157 120.109 120.200 0.110 0.000 2.023 35 E HA -0.321 4.028 4.350 -0.000 0.000 0.196 35 E C 1.785 178.422 176.600 0.061 0.000 1.003 35 E CA 1.840 58.278 56.400 0.063 0.000 0.809 35 E CB -0.106 29.609 29.700 0.025 0.000 0.755 35 E HN 0.438 nan 8.360 nan 0.000 0.449 36 D N -0.306 120.152 120.400 0.096 0.000 2.239 36 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 36 D C 1.881 178.240 176.300 0.099 0.000 0.993 36 D CA 0.990 55.059 54.000 0.114 0.000 0.874 36 D CB -0.050 40.900 40.800 0.251 0.000 0.922 36 D HN 0.158 nan 8.370 nan 0.000 0.464 37 Q N 0.103 119.962 119.800 0.098 0.000 1.961 37 Q HA -0.000 4.340 4.340 -0.000 0.000 0.197 37 Q C 2.101 178.131 176.000 0.050 0.000 0.977 37 Q CA 1.338 57.185 55.803 0.073 0.000 0.830 37 Q CB -0.254 28.527 28.738 0.071 0.000 0.896 37 Q HN 0.367 nan 8.270 nan 0.000 0.437 38 R N 0.128 120.655 120.500 0.045 0.000 2.226 38 R HA -0.164 4.176 4.340 -0.000 0.000 0.246 38 R C 2.020 178.335 176.300 0.025 0.000 1.161 38 R CA 1.578 57.697 56.100 0.031 0.000 0.997 38 R CB -0.856 29.462 30.300 0.030 0.000 0.870 38 R HN 0.285 nan 8.270 nan 0.000 0.465 39 I N 1.097 121.684 120.570 0.027 0.000 2.141 39 I HA -0.155 4.015 4.170 -0.000 0.000 0.236 39 I C 2.409 178.540 176.117 0.022 0.000 1.071 39 I CA 1.055 62.366 61.300 0.019 0.000 1.345 39 I CB -0.286 37.723 38.000 0.015 0.000 1.066 39 I HN 0.076 nan 8.210 nan 0.000 0.406 40 R N 0.953 121.471 120.500 0.031 0.000 2.341 40 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 40 R C 2.024 178.335 176.300 0.020 0.000 1.082 40 R CA 0.913 57.030 56.100 0.028 0.000 1.017 40 R CB -0.394 29.928 30.300 0.037 0.000 0.860 40 R HN 0.498 nan 8.270 nan 0.000 0.473 41 G N 0.602 109.414 108.800 0.020 0.000 2.447 41 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.211 41 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.211 41 G C 1.105 176.010 174.900 0.009 0.000 1.184 41 G CA -0.217 44.891 45.100 0.012 0.000 0.813 41 G HN 0.163 nan 8.290 nan 0.000 0.540 42 L N 0.807 122.037 121.223 0.012 0.000 2.552 42 L HA 0.368 4.708 4.340 -0.000 0.000 0.227 42 L C 2.074 178.954 176.870 0.015 0.000 1.146 42 L CA 0.832 55.679 54.840 0.011 0.000 0.858 42 L CB -0.188 41.877 42.059 0.010 0.000 0.969 42 L HN 0.156 nan 8.230 nan 0.000 0.451 43 L N -1.646 119.588 121.223 0.018 0.000 2.416 43 L HA 0.057 4.397 4.340 -0.000 0.000 0.216 43 L C 2.198 179.087 176.870 0.031 0.000 1.098 43 L CA 0.119 54.974 54.840 0.024 0.000 0.840 43 L CB -0.232 41.841 42.059 0.023 0.000 0.981 43 L HN 0.175 nan 8.230 nan 0.000 0.462 44 E N 1.422 121.634 120.200 0.021 0.000 2.038 44 E HA -0.193 4.156 4.350 -0.000 0.000 0.195 44 E C 1.868 178.487 176.600 0.032 0.000 1.000 44 E CA 1.625 58.034 56.400 0.014 0.000 0.803 44 E CB 0.154 29.845 29.700 -0.015 0.000 0.750 44 E HN 0.295 nan 8.360 nan 0.000 0.448 45 K N 0.468 120.882 120.400 0.022 0.000 1.993 45 K HA -0.072 4.248 4.320 -0.000 0.000 0.222 45 K C 0.530 177.184 176.600 0.089 0.000 1.021 45 K CA 1.122 57.435 56.287 0.042 0.000 1.023 45 K CB -0.474 32.039 32.500 0.021 0.000 0.799 45 K HN 0.100 nan 8.250 nan 0.000 0.444 46 E N 1.594 121.829 120.200 0.058 0.000 2.026 46 E HA -0.070 4.280 4.350 -0.000 0.000 0.249 46 E C -0.026 176.605 176.600 0.052 0.000 1.273 46 E CA 0.167 56.598 56.400 0.052 0.000 0.991 46 E CB -0.022 29.696 29.700 0.031 0.000 1.076 46 E HN 0.231 nan 8.360 nan 0.000 0.438 47 L N 2.172 123.437 121.223 0.070 0.000 1.217 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.503 47 L C 0.576 177.497 176.870 0.086 0.000 0.787 47 L CA 0.424 55.298 54.840 0.057 0.000 2.047 47 L CB -1.206 40.884 42.059 0.051 0.000 1.280 47 L HN 0.469 nan 8.230 nan 0.000 0.437 48 Y N 1.257 121.551 120.300 -0.010 0.000 2.224 48 Y HA -0.067 4.483 4.550 -0.000 0.000 0.289 48 Y C 2.130 178.023 175.900 -0.012 0.000 1.146 48 Y CA 2.201 60.292 58.100 -0.015 0.000 1.182 48 Y CB -0.626 37.821 38.460 -0.022 0.000 0.983 48 Y HN 0.227 nan 8.280 nan 0.000 0.524 49 S N 0.280 115.807 115.700 -0.289 0.000 2.493 49 S HA -0.139 4.331 4.470 -0.000 0.000 0.243 49 S C 2.007 176.475 174.600 -0.220 0.000 0.991 49 S CA 0.947 58.930 58.200 -0.361 0.000 0.957 49 S CB -0.587 62.503 63.200 -0.184 0.000 0.756 49 S HN 0.658 nan 8.310 nan 0.000 0.521 50 A N 0.233 122.980 122.820 -0.121 0.000 2.115 50 A HA 0.550 4.870 4.320 -0.000 0.000 0.211 50 A C 1.386 178.945 177.584 -0.042 0.000 1.169 50 A CA 0.534 52.534 52.037 -0.063 0.000 0.787 50 A CB -0.305 18.682 19.000 -0.021 0.000 0.858 50 A HN 0.943 nan 8.150 nan 0.000 0.474 51 G N 0.745 109.527 108.800 -0.030 0.000 2.370 51 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.268 51 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.268 51 G C 0.058 174.987 174.900 0.048 0.000 1.122 51 G CA -0.120 44.993 45.100 0.021 0.000 0.963 51 G HN 1.435 nan 8.290 nan 0.000 0.500 52 L N -1.949 119.313 121.223 0.066 0.000 2.774 52 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 52 L C 1.293 178.188 176.870 0.041 0.000 1.149 52 L CA 0.237 55.111 54.840 0.057 0.000 1.069 52 L CB -0.052 42.039 42.059 0.055 0.000 1.407 52 L HN 0.529 nan 8.230 nan 0.000 0.460 53 A N 4.368 127.215 122.820 0.045 0.000 2.346 53 A HA 0.326 4.646 4.320 -0.000 0.000 0.242 53 A C 0.736 178.318 177.584 -0.003 0.000 1.323 53 A CA -0.087 51.966 52.037 0.027 0.000 0.940 53 A CB -0.364 18.662 19.000 0.045 0.000 0.943 53 A HN 0.951 nan 8.150 nan 0.000 0.501 54 R N -3.259 117.219 120.500 -0.036 0.000 3.892 54 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 54 R C -1.863 174.361 176.300 -0.127 0.000 0.957 54 R CA -0.295 55.729 56.100 -0.126 0.000 0.927 54 R CB 0.294 30.419 30.300 -0.292 0.000 1.324 54 R HN 0.123 nan 8.270 nan 0.000 0.561 55 V N 1.553 121.394 119.914 -0.120 0.000 2.864 55 V HA 0.149 4.269 4.120 -0.000 0.000 0.378 55 V C -0.413 175.656 176.094 -0.043 0.000 1.346 55 V CA -0.500 61.765 62.300 -0.058 0.000 1.328 55 V CB 0.598 32.417 31.823 -0.007 0.000 1.361 55 V HN 0.768 nan 8.190 nan 0.000 0.641 56 D N 1.690 122.023 120.400 -0.113 0.000 2.667 56 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 56 D C -0.344 175.985 176.300 0.048 0.000 1.137 56 D CA 1.397 55.382 54.000 -0.025 0.000 0.855 56 D CB 0.456 41.234 40.800 -0.036 0.000 1.194 56 D HN 0.406 nan 8.370 nan 0.000 0.492 57 I N 2.724 123.354 120.570 0.100 0.000 2.571 57 I HA 0.203 4.372 4.170 -0.000 0.000 0.286 57 I C -0.342 175.851 176.117 0.127 0.000 1.134 57 I CA -0.612 60.742 61.300 0.090 0.000 1.052 57 I CB 1.746 39.793 38.000 0.080 0.000 1.237 57 I HN 0.376 nan 8.210 nan 0.000 0.435 58 E N 5.985 126.217 120.200 0.053 0.000 2.235 58 E HA 0.767 5.117 4.350 -0.000 0.000 0.265 58 E C -0.900 175.659 176.600 -0.069 0.000 0.940 58 E CA -0.994 55.441 56.400 0.058 0.000 0.819 58 E CB 2.658 32.396 29.700 0.062 0.000 1.206 58 E HN 0.416 nan 8.360 nan 0.000 0.409 59 R N -0.274 120.197 120.500 -0.048 0.000 2.690 59 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 59 R C -0.730 175.568 176.300 -0.002 0.000 1.037 59 R CA -0.284 55.747 56.100 -0.115 0.000 0.877 59 R CB 1.559 31.639 30.300 -0.367 0.000 1.255 59 R HN 0.593 nan 8.270 nan 0.000 0.467 60 A N 0.390 123.200 122.820 -0.016 0.000 1.977 60 A HA 0.708 5.028 4.320 -0.000 0.000 0.197 60 A C -0.481 177.118 177.584 0.025 0.000 1.554 60 A CA 0.717 52.770 52.037 0.026 0.000 1.037 60 A CB 0.952 19.959 19.000 0.012 0.000 1.083 60 A HN 0.839 nan 8.150 nan 0.000 0.471 61 A N -0.343 122.468 122.820 -0.014 0.000 1.818 61 A HA 0.475 4.795 4.320 -0.000 0.000 0.267 61 A C -0.343 177.221 177.584 -0.033 0.000 0.972 61 A CA 0.153 52.182 52.037 -0.013 0.000 0.890 61 A CB -0.752 18.256 19.000 0.014 0.000 0.973 61 A HN 0.654 nan 8.150 nan 0.000 0.332 62 D N -0.064 120.303 120.400 -0.056 0.000 3.006 62 D HA -0.185 4.455 4.640 -0.000 0.000 0.205 62 D C 0.443 176.705 176.300 -0.062 0.000 1.075 62 D CA 2.115 56.082 54.000 -0.055 0.000 1.000 62 D CB -1.065 39.715 40.800 -0.034 0.000 1.097 62 D HN 1.022 nan 8.370 nan 0.000 0.426 63 N N -0.534 118.119 118.700 -0.077 0.000 3.002 63 N HA 0.727 5.467 4.740 -0.000 0.000 0.331 63 N C -0.602 174.846 175.510 -0.104 0.000 1.384 63 N CA -0.567 52.439 53.050 -0.072 0.000 0.780 63 N CB 1.666 40.122 38.487 -0.051 0.000 1.492 63 N HN -0.011 nan 8.380 nan 0.000 0.608 64 V N -2.369 117.495 119.914 -0.083 0.000 3.204 64 V HA 0.703 4.823 4.120 -0.000 0.000 0.298 64 V C -0.879 175.183 176.094 -0.054 0.000 1.328 64 V CA -0.697 61.547 62.300 -0.094 0.000 1.035 64 V CB 1.693 33.467 31.823 -0.083 0.000 1.095 64 V HN 1.061 nan 8.190 nan 0.000 0.442 65 A N 1.455 124.249 122.820 -0.043 0.000 2.843 65 A HA 0.542 4.862 4.320 -0.000 0.000 0.248 65 A C -0.304 177.289 177.584 0.014 0.000 0.904 65 A CA -0.180 51.853 52.037 -0.007 0.000 1.091 65 A CB 0.384 19.388 19.000 0.007 0.000 1.208 65 A HN 0.802 nan 8.150 nan 0.000 0.476 66 V N 2.249 122.167 119.914 0.005 0.000 2.450 66 V HA 0.020 4.140 4.120 -0.000 0.000 0.264 66 V C 0.423 176.545 176.094 0.046 0.000 0.996 66 V CA 1.213 63.526 62.300 0.021 0.000 1.138 66 V CB -0.499 31.330 31.823 0.010 0.000 1.051 66 V HN 0.532 nan 8.190 nan 0.000 0.470 67 T N 4.874 119.475 114.554 0.078 0.000 3.145 67 T HA 0.226 4.576 4.350 -0.000 0.000 0.362 67 T C 0.184 175.005 174.700 0.202 0.000 1.340 67 T CA -0.337 61.846 62.100 0.138 0.000 1.069 67 T CB 0.678 69.662 68.868 0.194 0.000 1.129 67 T HN 0.294 nan 8.240 nan 0.000 0.585 68 V N 5.564 125.558 119.914 0.133 0.000 2.382 68 V HA -0.000 4.120 4.120 -0.000 0.000 0.250 68 V C 1.017 177.231 176.094 0.200 0.000 1.069 68 V CA -0.121 62.252 62.300 0.121 0.000 1.130 68 V CB -1.377 30.488 31.823 0.070 0.000 1.165 68 V HN 0.826 nan 8.190 nan 0.000 0.483 69 H N 2.681 121.763 119.070 0.019 0.000 2.790 69 H HA 0.503 5.059 4.556 -0.000 0.000 0.358 69 H C -0.115 175.221 175.328 0.012 0.000 1.103 69 H CA -0.441 55.616 56.048 0.015 0.000 1.426 69 H CB 1.295 31.068 29.762 0.018 0.000 1.424 69 H HN 0.424 nan 8.280 nan 0.000 0.599 70 V N -0.058 119.927 119.914 0.118 0.000 3.230 70 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 70 V C -0.493 175.620 176.094 0.032 0.000 1.421 70 V CA -0.468 61.869 62.300 0.062 0.000 1.065 70 V CB 1.923 33.769 31.823 0.038 0.000 1.097 70 V HN 0.839 nan 8.190 nan 0.000 0.460 71 A N 1.070 123.900 122.820 0.017 0.000 2.605 71 A HA 0.621 4.941 4.320 -0.000 0.000 0.292 71 A C 0.100 177.682 177.584 -0.004 0.000 1.055 71 A CA 0.108 52.149 52.037 0.005 0.000 0.969 71 A CB 0.133 19.138 19.000 0.008 0.000 1.236 71 A HN 0.645 nan 8.150 nan 0.000 0.534 72 K N 0.934 121.331 120.400 -0.005 0.000 2.889 72 K HA 0.165 4.485 4.320 -0.000 0.000 0.252 72 K C -2.492 174.102 176.600 -0.011 0.000 1.308 72 K CA -0.734 55.545 56.287 -0.013 0.000 0.952 72 K CB 1.358 33.845 32.500 -0.022 0.000 1.341 72 K HN 0.091 nan 8.250 nan 0.000 0.548 73 P HA -0.175 nan 4.420 nan 0.000 0.214 73 P C 1.357 178.652 177.300 -0.009 0.000 1.163 73 P CA 1.759 64.856 63.100 -0.006 0.000 0.883 73 P CB 0.163 31.858 31.700 -0.007 0.000 0.788 74 G N 1.091 109.884 108.800 -0.012 0.000 3.903 74 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.260 74 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.260 74 G C 1.552 176.445 174.900 -0.013 0.000 0.882 74 G CA 2.490 47.583 45.100 -0.013 0.000 0.749 74 G HN 0.235 nan 8.290 nan 0.000 1.415 75 V N 1.818 121.721 119.914 -0.018 0.000 3.099 75 V HA -0.179 3.941 4.120 -0.000 0.000 0.269 75 V C 2.918 179.006 176.094 -0.010 0.000 1.150 75 V CA 1.980 64.270 62.300 -0.017 0.000 1.165 75 V CB -0.910 30.897 31.823 -0.027 0.000 0.756 75 V HN 0.804 nan 8.190 nan 0.000 0.527 76 V N -2.492 117.418 119.914 -0.007 0.000 2.788 76 V HA 0.010 4.130 4.120 -0.000 0.000 0.251 76 V C 1.790 177.884 176.094 0.001 0.000 1.068 76 V CA 1.505 63.805 62.300 0.001 0.000 1.090 76 V CB -0.302 31.525 31.823 0.006 0.000 0.710 76 V HN 0.445 nan 8.190 nan 0.000 0.467 77 I N 0.383 120.952 120.570 -0.002 0.000 2.899 77 I HA 0.651 4.821 4.170 -0.000 0.000 0.257 77 I C 1.463 177.578 176.117 -0.004 0.000 1.115 77 I CA 0.951 62.250 61.300 -0.002 0.000 1.451 77 I CB 0.079 38.077 38.000 -0.003 0.000 1.251 77 I HN 0.580 nan 8.210 nan 0.000 0.456 78 G N 2.011 110.808 108.800 -0.005 0.000 2.337 78 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.197 78 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.197 78 G C -0.141 174.755 174.900 -0.006 0.000 1.238 78 G CA -0.219 44.878 45.100 -0.006 0.000 1.119 78 G HN 0.387 nan 8.290 nan 0.000 0.514 79 R N 0.543 121.039 120.500 -0.006 0.000 2.893 79 R HA 0.604 4.944 4.340 -0.000 0.000 0.317 79 R C 1.109 177.406 176.300 -0.005 0.000 1.239 79 R CA 0.742 56.838 56.100 -0.006 0.000 1.128 79 R CB 0.268 30.565 30.300 -0.006 0.000 1.377 79 R HN 2.052 nan 8.270 nan 0.000 0.583 80 G N -0.384 108.413 108.800 -0.005 0.000 4.455 80 G HA2 0.034 3.994 3.960 -0.000 0.000 0.182 80 G HA3 0.034 3.994 3.960 -0.000 0.000 0.182 80 G C 0.489 175.387 174.900 -0.004 0.000 1.631 80 G CA -0.138 44.959 45.100 -0.005 0.000 0.878 80 G HN 0.523 nan 8.290 nan 0.000 0.295 81 G N 0.220 109.017 108.800 -0.004 0.000 4.806 81 G HA2 0.362 4.322 3.960 -0.000 0.000 0.222 81 G HA3 0.362 4.322 3.960 -0.000 0.000 0.222 81 G C 0.426 175.324 174.900 -0.003 0.000 0.789 81 G CA 0.994 46.092 45.100 -0.003 0.000 1.154 81 G HN 0.500 nan 8.290 nan 0.000 0.693 82 E N 0.425 120.623 120.200 -0.003 0.000 2.075 82 E HA 0.167 4.516 4.350 -0.000 0.000 0.190 82 E C 2.160 178.759 176.600 -0.002 0.000 0.969 82 E CA 0.719 57.117 56.400 -0.002 0.000 0.815 82 E CB -0.027 29.672 29.700 -0.003 0.000 0.776 82 E HN 0.265 nan 8.360 nan 0.000 0.457 83 R N 1.519 122.018 120.500 -0.002 0.000 2.109 83 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 83 R C 2.234 178.535 176.300 0.001 0.000 1.132 83 R CA 1.674 57.774 56.100 -0.000 0.000 0.907 83 R CB -1.080 29.219 30.300 -0.001 0.000 0.825 83 R HN 0.314 nan 8.270 nan 0.000 0.432 84 I N 0.207 120.778 120.570 0.001 0.000 2.367 84 I HA -0.363 3.807 4.170 -0.000 0.000 0.256 84 I C 2.060 178.177 176.117 0.001 0.000 1.132 84 I CA 1.563 62.865 61.300 0.002 0.000 1.397 84 I CB -0.100 37.901 38.000 0.002 0.000 1.074 84 I HN 0.224 nan 8.210 nan 0.000 0.435 85 R N 0.652 121.152 120.500 -0.000 0.000 2.055 85 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 85 R C 2.217 178.517 176.300 -0.001 0.000 1.143 85 R CA 2.285 58.384 56.100 -0.001 0.000 0.945 85 R CB -0.917 29.382 30.300 -0.002 0.000 0.841 85 R HN 0.439 nan 8.270 nan 0.000 0.429 86 V N -0.564 119.350 119.914 -0.000 0.000 2.867 86 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 86 V C 1.859 177.954 176.094 0.001 0.000 1.099 86 V CA 1.609 63.909 62.300 0.000 0.000 1.122 86 V CB -0.682 31.141 31.823 0.000 0.000 0.708 86 V HN 0.222 nan 8.190 nan 0.000 0.490 87 L N -0.558 120.666 121.223 0.002 0.000 2.209 87 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 87 L C 2.848 179.720 176.870 0.002 0.000 1.094 87 L CA 0.944 55.786 54.840 0.004 0.000 0.790 87 L CB -0.385 41.678 42.059 0.007 0.000 0.932 87 L HN 0.185 nan 8.230 nan 0.000 0.447 88 R N -0.311 120.189 120.500 0.001 0.000 2.307 88 R HA -0.100 4.240 4.340 -0.000 0.000 0.199 88 R C 1.718 178.016 176.300 -0.004 0.000 1.000 88 R CA 0.368 56.467 56.100 -0.002 0.000 1.023 88 R CB 0.116 30.415 30.300 -0.003 0.000 0.908 88 R HN 0.241 nan 8.270 nan 0.000 0.473 89 E N 0.901 121.099 120.200 -0.003 0.000 2.057 89 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 89 E C 1.602 178.200 176.600 -0.003 0.000 0.969 89 E CA 0.799 57.197 56.400 -0.003 0.000 0.812 89 E CB 0.269 29.968 29.700 -0.002 0.000 0.777 89 E HN 0.067 nan 8.360 nan 0.000 0.455 90 E N 0.657 120.856 120.200 -0.001 0.000 2.058 90 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 90 E C 2.276 178.875 176.600 -0.002 0.000 0.997 90 E CA 0.958 57.358 56.400 -0.000 0.000 0.801 90 E CB -0.357 29.345 29.700 0.003 0.000 0.746 90 E HN 0.335 nan 8.360 nan 0.000 0.450 91 L N 0.455 121.676 121.223 -0.002 0.000 1.971 91 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 91 L C 2.320 179.184 176.870 -0.010 0.000 1.072 91 L CA 1.597 56.434 54.840 -0.006 0.000 0.758 91 L CB -0.566 41.489 42.059 -0.008 0.000 0.889 91 L HN 0.061 nan 8.230 nan 0.000 0.433 92 A N -0.921 121.892 122.820 -0.012 0.000 2.261 92 A HA -0.093 4.227 4.320 -0.000 0.000 0.208 92 A C 1.906 179.484 177.584 -0.011 0.000 1.223 92 A CA 0.550 52.578 52.037 -0.014 0.000 0.833 92 A CB -0.337 18.654 19.000 -0.016 0.000 0.830 92 A HN 0.172 nan 8.150 nan 0.000 0.483 93 K N -0.284 120.112 120.400 -0.007 0.000 2.487 93 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 93 K C 0.602 177.199 176.600 -0.005 0.000 1.027 93 K CA 0.767 57.051 56.287 -0.005 0.000 1.054 93 K CB -0.088 32.410 32.500 -0.003 0.000 0.824 93 K HN 0.495 nan 8.250 nan 0.000 0.510 94 L N -4.914 116.305 121.223 -0.007 0.000 3.888 94 L HA 0.403 4.743 4.340 -0.000 0.000 0.369 94 L C -0.697 176.167 176.870 -0.010 0.000 1.200 94 L CA -0.428 54.409 54.840 -0.005 0.000 1.268 94 L CB 0.336 42.395 42.059 -0.000 0.000 1.573 94 L HN -0.245 nan 8.230 nan 0.000 0.632 95 T N 0.866 115.411 114.554 -0.015 0.000 3.008 95 T HA 0.556 4.906 4.350 -0.000 0.000 0.328 95 T C 0.904 175.589 174.700 -0.026 0.000 1.020 95 T CA -0.135 61.952 62.100 -0.022 0.000 1.043 95 T CB 1.553 70.404 68.868 -0.028 0.000 1.010 95 T HN 0.252 nan 8.240 nan 0.000 0.466 96 G N 2.871 111.656 108.800 -0.026 0.000 3.229 96 G HA2 0.045 4.005 3.960 -0.000 0.000 0.214 96 G HA3 0.045 4.005 3.960 -0.000 0.000 0.214 96 G C 0.352 175.234 174.900 -0.030 0.000 1.256 96 G CA 0.207 45.292 45.100 -0.026 0.000 1.042 96 G HN 0.438 nan 8.290 nan 0.000 0.497 97 K N 0.016 120.394 120.400 -0.036 0.000 2.166 97 K HA 0.194 4.514 4.320 -0.000 0.000 0.245 97 K C -0.266 176.312 176.600 -0.037 0.000 0.967 97 K CA -0.966 55.295 56.287 -0.042 0.000 0.863 97 K CB 0.932 33.396 32.500 -0.060 0.000 1.107 97 K HN -0.126 nan 8.250 nan 0.000 0.436 98 N N 2.472 121.150 118.700 -0.036 0.000 2.410 98 N HA -0.014 4.726 4.740 -0.000 0.000 0.281 98 N C -0.594 174.896 175.510 -0.033 0.000 1.241 98 N CA 0.051 53.084 53.050 -0.029 0.000 0.998 98 N CB 0.104 38.575 38.487 -0.027 0.000 1.376 98 N HN 0.334 nan 8.380 nan 0.000 0.490 99 V N 1.445 121.342 119.914 -0.028 0.000 2.377 99 V HA 0.382 4.502 4.120 -0.000 0.000 0.254 99 V C 0.666 176.748 176.094 -0.020 0.000 1.060 99 V CA -1.190 61.094 62.300 -0.027 0.000 1.068 99 V CB -0.371 31.439 31.823 -0.022 0.000 1.113 99 V HN 0.462 nan 8.190 nan 0.000 0.484 100 A N 6.795 129.602 122.820 -0.021 0.000 2.252 100 A HA 0.764 5.084 4.320 -0.000 0.000 0.309 100 A C -0.474 177.106 177.584 -0.006 0.000 1.285 100 A CA -0.578 51.451 52.037 -0.013 0.000 0.900 100 A CB 0.835 19.827 19.000 -0.014 0.000 1.157 100 A HN 1.139 nan 8.150 nan 0.000 0.536 101 L N 3.335 124.558 121.223 -0.000 0.000 2.330 101 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 101 L C -0.581 176.297 176.870 0.013 0.000 1.013 101 L CA -0.769 54.076 54.840 0.009 0.000 0.816 101 L CB 1.721 43.785 42.059 0.008 0.000 1.287 101 L HN 0.805 nan 8.230 nan 0.000 0.435 102 N N 1.715 120.430 118.700 0.024 0.000 3.455 102 N HA 0.728 5.468 4.740 -0.000 0.000 0.358 102 N C -1.621 173.906 175.510 0.029 0.000 1.580 102 N CA -0.343 52.721 53.050 0.023 0.000 0.692 102 N CB 1.886 40.389 38.487 0.028 0.000 1.978 102 N HN 0.380 nan 8.380 nan 0.000 0.651 103 V N 0.211 120.138 119.914 0.023 0.000 3.177 103 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 103 V C -1.478 174.605 176.094 -0.018 0.000 1.465 103 V CA -0.693 61.618 62.300 0.019 0.000 1.020 103 V CB 2.606 34.434 31.823 0.009 0.000 1.152 103 V HN 0.462 nan 8.190 nan 0.000 0.448 104 Q N 1.694 121.473 119.800 -0.035 0.000 2.377 104 Q HA 0.533 4.873 4.340 -0.000 0.000 0.279 104 Q C -1.345 174.614 176.000 -0.069 0.000 1.049 104 Q CA -0.500 55.233 55.803 -0.115 0.000 0.825 104 Q CB 2.985 31.514 28.738 -0.349 0.000 1.401 104 Q HN 0.903 nan 8.270 nan 0.000 0.404 105 E N 0.895 121.054 120.200 -0.069 0.000 2.227 105 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 105 E C -1.165 175.413 176.600 -0.038 0.000 0.907 105 E CA -0.697 55.681 56.400 -0.037 0.000 0.786 105 E CB 1.746 31.429 29.700 -0.028 0.000 1.191 105 E HN 0.289 nan 8.360 nan 0.000 0.411 106 V N 4.285 124.189 119.914 -0.016 0.000 2.370 106 V HA 0.074 4.194 4.120 -0.000 0.000 0.283 106 V C 0.141 176.230 176.094 -0.008 0.000 1.023 106 V CA -0.648 61.647 62.300 -0.008 0.000 0.857 106 V CB 1.247 33.076 31.823 0.011 0.000 0.985 106 V HN 0.731 nan 8.190 nan 0.000 0.443 107 Q N 2.425 122.218 119.800 -0.011 0.000 2.557 107 Q HA 0.078 4.418 4.340 -0.000 0.000 0.217 107 Q C 0.514 176.511 176.000 -0.005 0.000 0.978 107 Q CA 0.586 56.383 55.803 -0.009 0.000 0.950 107 Q CB -0.293 28.438 28.738 -0.011 0.000 0.991 107 Q HN 0.651 nan 8.270 nan 0.000 0.533 108 N N -0.667 118.032 118.700 -0.001 0.000 3.261 108 N HA 0.036 4.776 4.740 -0.000 0.000 0.227 108 N C -2.576 172.939 175.510 0.007 0.000 1.338 108 N CA -0.687 52.365 53.050 0.002 0.000 0.833 108 N CB 1.263 39.751 38.487 0.002 0.000 1.606 108 N HN -0.161 nan 8.380 nan 0.000 0.649 109 P HA -0.038 nan 4.420 nan 0.000 0.223 109 P C 0.566 177.874 177.300 0.014 0.000 1.151 109 P CA 0.796 63.903 63.100 0.012 0.000 0.787 109 P CB 0.565 32.269 31.700 0.007 0.000 0.788 110 N N 0.157 118.864 118.700 0.013 0.000 2.396 110 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 110 N C 1.540 177.063 175.510 0.022 0.000 1.028 110 N CA 0.716 53.775 53.050 0.016 0.000 0.893 110 N CB -0.352 38.142 38.487 0.012 0.000 0.967 110 N HN 0.306 nan 8.380 nan 0.000 0.440 111 L N 0.032 121.267 121.223 0.020 0.000 2.653 111 L HA 0.158 4.498 4.340 -0.000 0.000 0.232 111 L C 0.469 177.356 176.870 0.029 0.000 1.169 111 L CA -0.060 54.794 54.840 0.023 0.000 0.951 111 L CB 0.188 42.256 42.059 0.014 0.000 1.181 111 L HN -0.109 nan 8.230 nan 0.000 0.460 112 S N -0.460 115.257 115.700 0.028 0.000 2.667 112 S HA 0.517 4.987 4.470 -0.000 0.000 0.304 112 S C 1.005 175.616 174.600 0.019 0.000 1.135 112 S CA -0.177 58.039 58.200 0.028 0.000 1.125 112 S CB 1.435 64.653 63.200 0.031 0.000 0.996 112 S HN 0.278 nan 8.310 nan 0.000 0.474 113 A N 7.272 130.101 122.820 0.016 0.000 1.869 113 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 113 A C -0.689 176.868 177.584 -0.044 0.000 1.203 113 A CA 1.825 53.858 52.037 -0.007 0.000 0.638 113 A CB -1.963 17.025 19.000 -0.021 0.000 0.831 113 A HN 0.668 nan 8.150 nan 0.000 0.450 114 P HA -0.150 nan 4.420 nan 0.000 0.221 114 P C 1.058 178.336 177.300 -0.037 0.000 1.141 114 P CA 1.065 64.119 63.100 -0.077 0.000 0.794 114 P CB -0.052 31.613 31.700 -0.059 0.000 0.764 115 L N -2.470 118.747 121.223 -0.010 0.000 2.356 115 L HA -0.012 4.328 4.340 -0.000 0.000 0.193 115 L C 2.255 179.133 176.870 0.013 0.000 1.087 115 L CA 0.417 55.263 54.840 0.009 0.000 0.817 115 L CB -1.167 40.902 42.059 0.016 0.000 1.035 115 L HN -0.275 nan 8.230 nan 0.000 0.482 116 V N 1.096 121.018 119.914 0.014 0.000 2.363 116 V HA -0.385 3.735 4.120 -0.000 0.000 0.254 116 V C 2.773 178.883 176.094 0.026 0.000 1.074 116 V CA 2.119 64.434 62.300 0.024 0.000 1.069 116 V CB -1.340 30.502 31.823 0.031 0.000 0.659 116 V HN 0.509 nan 8.190 nan 0.000 0.455 117 A N -0.850 121.977 122.820 0.012 0.000 1.855 117 A HA -0.273 4.047 4.320 -0.000 0.000 0.215 117 A C 2.222 179.809 177.584 0.005 0.000 1.191 117 A CA 1.948 53.990 52.037 0.009 0.000 0.613 117 A CB -0.545 18.434 19.000 -0.034 0.000 0.829 117 A HN 0.589 nan 8.150 nan 0.000 0.442 118 Q N -1.104 118.695 119.800 -0.002 0.000 2.170 118 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 118 Q C 2.352 178.384 176.000 0.054 0.000 0.976 118 Q CA 1.350 57.166 55.803 0.022 0.000 0.858 118 Q CB -0.186 28.591 28.738 0.064 0.000 0.907 118 Q HN 0.653 nan 8.270 nan 0.000 0.433 119 R N 0.243 120.772 120.500 0.048 0.000 2.091 119 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 119 R C 2.001 178.342 176.300 0.068 0.000 1.136 119 R CA 1.539 57.671 56.100 0.054 0.000 0.959 119 R CB -0.102 30.221 30.300 0.039 0.000 0.856 119 R HN 0.123 nan 8.270 nan 0.000 0.437 120 V N 0.809 120.760 119.914 0.062 0.000 2.283 120 V HA -0.144 3.976 4.120 -0.000 0.000 0.243 120 V C 2.478 178.618 176.094 0.076 0.000 1.039 120 V CA 1.754 64.099 62.300 0.075 0.000 1.016 120 V CB -0.870 30.995 31.823 0.069 0.000 0.650 120 V HN 0.525 nan 8.190 nan 0.000 0.449 121 A N -0.800 122.050 122.820 0.051 0.000 2.093 121 A HA -0.291 4.028 4.320 -0.000 0.000 0.222 121 A C 2.187 179.792 177.584 0.035 0.000 1.162 121 A CA 2.181 54.235 52.037 0.029 0.000 0.655 121 A CB -0.448 18.537 19.000 -0.026 0.000 0.805 121 A HN 0.666 nan 8.150 nan 0.000 0.461 122 E N -1.020 119.216 120.200 0.060 0.000 2.102 122 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 122 E C 2.170 178.814 176.600 0.074 0.000 0.971 122 E CA 0.590 57.031 56.400 0.069 0.000 0.821 122 E CB -0.110 29.648 29.700 0.097 0.000 0.777 122 E HN 0.740 nan 8.360 nan 0.000 0.460 123 Q N 0.335 120.212 119.800 0.129 0.000 2.297 123 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 123 Q C 2.073 178.166 176.000 0.156 0.000 0.981 123 Q CA 0.907 56.853 55.803 0.238 0.000 0.876 123 Q CB -0.013 28.902 28.738 0.294 0.000 0.921 123 Q HN 0.357 nan 8.270 nan 0.000 0.446 124 I N 0.530 121.158 120.570 0.097 0.000 2.333 124 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 124 I C 1.809 177.927 176.117 0.001 0.000 1.106 124 I CA 1.041 62.383 61.300 0.071 0.000 1.411 124 I CB -0.069 37.978 38.000 0.079 0.000 1.082 124 I HN 0.178 nan 8.210 nan 0.000 0.420 125 E N 0.587 120.773 120.200 -0.023 0.000 2.265 125 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 125 E C 1.710 178.237 176.600 -0.123 0.000 0.996 125 E CA 0.652 57.009 56.400 -0.071 0.000 0.832 125 E CB -0.030 29.639 29.700 -0.051 0.000 0.756 125 E HN 0.412 nan 8.360 nan 0.000 0.491 126 R N 0.424 120.822 120.500 -0.170 0.000 2.356 126 R HA 0.150 4.490 4.340 -0.000 0.000 0.234 126 R C -0.191 175.795 176.300 -0.523 0.000 0.929 126 R CA -0.123 55.764 56.100 -0.354 0.000 1.084 126 R CB 0.234 30.260 30.300 -0.456 0.000 1.105 126 R HN -0.084 nan 8.270 nan 0.000 0.515 127 R N -0.491 119.844 120.500 -0.276 0.000 3.423 127 R HA -0.168 4.172 4.340 -0.000 0.000 0.271 127 R C -1.058 175.168 176.300 -0.124 0.000 1.093 127 R CA 0.484 56.485 56.100 -0.164 0.000 0.730 127 R CB -2.026 28.192 30.300 -0.137 0.000 1.190 127 R HN 0.038 nan 8.270 nan 0.000 0.437 128 F N -0.192 119.783 119.950 0.042 0.000 2.411 128 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 128 F C 1.316 177.142 175.800 0.043 0.000 1.086 128 F CA -1.571 56.451 58.000 0.037 0.000 1.028 128 F CB 0.593 39.611 39.000 0.030 0.000 1.284 128 F HN 0.113 nan 8.300 nan 0.000 0.501 129 A N 1.470 124.458 122.820 0.279 0.000 2.618 129 A HA 0.285 4.605 4.320 -0.000 0.000 0.293 129 A C 1.095 178.754 177.584 0.125 0.000 1.413 129 A CA -0.142 51.984 52.037 0.148 0.000 1.074 129 A CB -1.045 18.010 19.000 0.091 0.000 1.087 129 A HN 0.669 nan 8.150 nan 0.000 0.553 130 V N 3.007 122.997 119.914 0.126 0.000 2.439 130 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 130 V C 2.648 178.792 176.094 0.084 0.000 1.074 130 V CA 2.610 64.975 62.300 0.109 0.000 1.076 130 V CB -0.911 30.975 31.823 0.105 0.000 0.664 130 V HN 0.943 nan 8.190 nan 0.000 0.461 131 R N 0.180 120.723 120.500 0.072 0.000 2.057 131 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 131 R C 2.513 178.840 176.300 0.045 0.000 1.136 131 R CA 1.604 57.740 56.100 0.060 0.000 0.952 131 R CB -0.493 29.840 30.300 0.054 0.000 0.848 131 R HN 0.431 nan 8.270 nan 0.000 0.430 132 R N -0.169 120.354 120.500 0.039 0.000 2.080 132 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 132 R C 2.016 178.322 176.300 0.010 0.000 1.137 132 R CA 1.776 57.886 56.100 0.016 0.000 0.943 132 R CB -0.516 29.786 30.300 0.002 0.000 0.846 132 R HN 0.324 nan 8.270 nan 0.000 0.431 133 A N 0.809 123.646 122.820 0.027 0.000 1.986 133 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 133 A C 2.101 179.704 177.584 0.033 0.000 1.171 133 A CA 1.685 53.741 52.037 0.032 0.000 0.640 133 A CB -0.447 18.603 19.000 0.084 0.000 0.811 133 A HN 0.428 nan 8.150 nan 0.000 0.451 134 I N -1.934 118.659 120.570 0.038 0.000 2.585 134 I HA -0.037 4.133 4.170 -0.000 0.000 0.254 134 I C 2.112 178.235 176.117 0.009 0.000 1.129 134 I CA 1.075 62.393 61.300 0.030 0.000 1.455 134 I CB -0.041 37.982 38.000 0.039 0.000 1.111 134 I HN 0.088 nan 8.210 nan 0.000 0.433 135 K N 0.931 121.337 120.400 0.010 0.000 2.525 135 K HA -0.077 4.243 4.320 -0.000 0.000 0.192 135 K C 1.844 178.441 176.600 -0.004 0.000 1.029 135 K CA 0.936 57.223 56.287 0.001 0.000 1.029 135 K CB -0.026 32.480 32.500 0.010 0.000 0.814 135 K HN 0.290 nan 8.250 nan 0.000 0.503 136 Q N -1.869 117.929 119.800 -0.004 0.000 2.423 136 Q HA 0.230 4.570 4.340 -0.000 0.000 0.231 136 Q C 1.600 177.596 176.000 -0.006 0.000 0.894 136 Q CA 0.524 56.320 55.803 -0.011 0.000 0.938 136 Q CB 0.268 28.991 28.738 -0.025 0.000 1.079 136 Q HN 0.315 nan 8.270 nan 0.000 0.552 137 A N -0.123 122.699 122.820 0.003 0.000 1.897 137 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 137 A C 1.917 179.507 177.584 0.010 0.000 1.181 137 A CA 1.026 53.069 52.037 0.011 0.000 0.620 137 A CB -0.346 18.669 19.000 0.024 0.000 0.821 137 A HN 0.226 nan 8.150 nan 0.000 0.443 138 V N 0.093 120.008 119.914 0.001 0.000 3.217 138 V HA -0.105 4.015 4.120 -0.000 0.000 0.264 138 V C 2.250 178.342 176.094 -0.004 0.000 1.135 138 V CA 1.816 64.114 62.300 -0.004 0.000 1.142 138 V CB -0.236 31.567 31.823 -0.034 0.000 0.754 138 V HN 0.669 nan 8.190 nan 0.000 0.484 139 Q N 0.047 119.845 119.800 -0.004 0.000 2.403 139 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 139 Q C 1.954 177.954 176.000 -0.000 0.000 0.932 139 Q CA 0.919 56.720 55.803 -0.003 0.000 0.945 139 Q CB -0.049 28.686 28.738 -0.006 0.000 1.045 139 Q HN 0.542 nan 8.270 nan 0.000 0.511 140 R N -1.576 118.926 120.500 0.003 0.000 2.102 140 R HA 0.104 4.444 4.340 -0.000 0.000 0.208 140 R C 1.681 177.987 176.300 0.010 0.000 1.131 140 R CA 0.944 57.046 56.100 0.004 0.000 1.054 140 R CB 0.085 30.387 30.300 0.004 0.000 0.954 140 R HN 0.187 nan 8.270 nan 0.000 0.465 141 V N 1.849 121.773 119.914 0.016 0.000 2.380 141 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 141 V C 2.458 178.567 176.094 0.024 0.000 1.063 141 V CA 1.593 63.907 62.300 0.024 0.000 1.055 141 V CB -0.354 31.490 31.823 0.036 0.000 0.657 141 V HN 0.361 nan 8.190 nan 0.000 0.455 142 M N -0.654 118.959 119.600 0.022 0.000 2.160 142 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 142 M C 2.116 178.425 176.300 0.016 0.000 1.073 142 M CA 1.351 56.665 55.300 0.023 0.000 1.142 142 M CB -1.078 31.534 32.600 0.021 0.000 1.358 142 M HN 0.403 nan 8.290 nan 0.000 0.422 143 E N 1.066 121.272 120.200 0.011 0.000 2.516 143 E HA -0.065 4.285 4.350 -0.000 0.000 0.199 143 E C -0.112 176.491 176.600 0.006 0.000 1.069 143 E CA 0.312 56.717 56.400 0.007 0.000 0.876 143 E CB 0.184 29.886 29.700 0.004 0.000 0.843 143 E HN 0.369 nan 8.360 nan 0.000 0.530 144 S N -0.766 114.938 115.700 0.007 0.000 2.327 144 S HA 0.436 4.906 4.470 -0.000 0.000 0.203 144 S C 0.088 174.691 174.600 0.004 0.000 1.326 144 S CA -0.285 57.918 58.200 0.005 0.000 1.248 144 S CB 0.744 63.946 63.200 0.004 0.000 1.199 144 S HN 0.248 nan 8.310 nan 0.000 0.422 145 G N 0.475 109.277 108.800 0.004 0.000 2.515 145 G HA2 0.381 4.341 3.960 -0.000 0.000 0.208 145 G HA3 0.381 4.341 3.960 -0.000 0.000 0.208 145 G C 0.019 174.919 174.900 -0.000 0.000 0.737 145 G CA -0.128 44.971 45.100 -0.000 0.000 0.987 145 G HN 1.891 nan 8.290 nan 0.000 0.307 146 A N 2.137 124.960 122.820 0.004 0.000 2.483 146 A HA 0.892 5.212 4.320 -0.000 0.000 0.294 146 A C 0.379 177.979 177.584 0.027 0.000 1.077 146 A CA 0.184 52.225 52.037 0.008 0.000 0.633 146 A CB 0.633 19.652 19.000 0.032 0.000 1.318 146 A HN 0.780 nan 8.150 nan 0.000 0.455 147 K N -0.759 119.679 120.400 0.063 0.000 2.562 147 K HA 0.377 4.697 4.320 -0.000 0.000 0.218 147 K C 0.274 177.084 176.600 0.349 0.000 1.374 147 K CA 0.705 57.093 56.287 0.168 0.000 0.996 147 K CB 1.940 34.499 32.500 0.099 0.000 1.127 147 K HN 1.246 nan 8.250 nan 0.000 0.603 148 G N 0.903 109.896 108.800 0.321 0.000 2.750 148 G HA2 0.611 4.571 3.960 -0.000 0.000 0.298 148 G HA3 0.611 4.571 3.960 -0.000 0.000 0.298 148 G C -1.889 173.121 174.900 0.182 0.000 1.412 148 G CA -0.384 44.874 45.100 0.264 0.000 1.078 148 G HN 0.079 nan 8.290 nan 0.000 0.573 149 A N 1.730 124.599 122.820 0.081 0.000 2.488 149 A HA 0.920 5.239 4.320 -0.000 0.000 0.298 149 A C -0.824 176.747 177.584 -0.022 0.000 1.044 149 A CA -0.778 51.296 52.037 0.062 0.000 0.693 149 A CB 2.216 21.245 19.000 0.049 0.000 1.272 149 A HN 0.950 nan 8.150 nan 0.000 0.402 150 K N 1.776 122.181 120.400 0.008 0.000 2.565 150 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 150 K C -2.046 174.570 176.600 0.026 0.000 0.956 150 K CA -0.416 55.800 56.287 -0.117 0.000 0.809 150 K CB 2.142 34.480 32.500 -0.271 0.000 1.267 150 K HN 0.568 nan 8.250 nan 0.000 0.438 151 V N 5.400 125.284 119.914 -0.048 0.000 2.709 151 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 151 V C -0.625 175.483 176.094 0.023 0.000 1.062 151 V CA -0.825 61.512 62.300 0.063 0.000 0.901 151 V CB 1.677 33.536 31.823 0.060 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.425 152 I N 2.322 122.963 120.570 0.118 0.000 2.500 152 I HA 0.662 4.832 4.170 -0.000 0.000 0.286 152 I C -0.703 175.511 176.117 0.162 0.000 1.063 152 I CA -0.918 60.462 61.300 0.133 0.000 1.062 152 I CB 1.773 39.874 38.000 0.167 0.000 1.223 152 I HN 0.230 nan 8.210 nan 0.000 0.435 153 V N 4.418 124.417 119.914 0.142 0.000 2.644 153 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 153 V C 1.093 177.265 176.094 0.130 0.000 1.053 153 V CA 0.089 62.473 62.300 0.140 0.000 0.987 153 V CB 1.790 33.686 31.823 0.121 0.000 1.006 153 V HN 1.053 nan 8.190 nan 0.000 0.472 154 S N 3.621 119.398 115.700 0.127 0.000 2.078 154 S HA 0.412 4.882 4.470 -0.000 0.000 0.194 154 S C 0.511 175.160 174.600 0.081 0.000 1.346 154 S CA 0.223 58.484 58.200 0.101 0.000 1.309 154 S CB -0.135 63.127 63.200 0.104 0.000 0.721 154 S HN 1.114 nan 8.310 nan 0.000 0.396 155 G N -2.089 106.753 108.800 0.069 0.000 2.473 155 G HA2 0.603 4.563 3.960 -0.000 0.000 0.321 155 G HA3 0.603 4.563 3.960 -0.000 0.000 0.321 155 G C -0.386 174.541 174.900 0.044 0.000 1.200 155 G CA -1.017 44.111 45.100 0.046 0.000 0.963 155 G HN 0.597 nan 8.290 nan 0.000 0.483 156 R N -0.927 119.573 120.500 -0.001 0.000 3.613 156 R HA -0.138 4.202 4.340 -0.000 0.000 0.419 156 R C 0.227 176.474 176.300 -0.088 0.000 1.059 156 R CA 0.072 56.129 56.100 -0.073 0.000 0.984 156 R CB -1.911 28.377 30.300 -0.020 0.000 1.692 156 R HN 0.609 nan 8.270 nan 0.000 0.504 157 I N 1.096 121.658 120.570 -0.013 0.000 2.821 157 I HA -0.107 4.063 4.170 -0.000 0.000 0.294 157 I C 1.778 177.881 176.117 -0.022 0.000 1.210 157 I CA 1.926 63.242 61.300 0.027 0.000 1.430 157 I CB 0.267 38.293 38.000 0.043 0.000 1.356 157 I HN 0.568 nan 8.210 nan 0.000 0.563 158 G N 4.517 113.342 108.800 0.043 0.000 2.353 158 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.258 158 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.258 158 G C 1.033 175.861 174.900 -0.119 0.000 1.013 158 G CA 0.348 45.467 45.100 0.030 0.000 0.622 158 G HN 1.616 nan 8.290 nan 0.000 0.535 159 G N -0.962 107.551 108.800 -0.479 0.000 2.284 159 G HA2 0.324 4.284 3.960 -0.000 0.000 0.201 159 G HA3 0.324 4.284 3.960 -0.000 0.000 0.201 159 G C 0.843 175.442 174.900 -0.501 0.000 0.998 159 G CA 1.048 45.548 45.100 -1.000 0.000 0.651 159 G HN 2.265 nan 8.290 nan 0.000 0.489 160 A N 0.938 123.601 122.820 -0.262 0.000 2.573 160 A HA 0.445 4.765 4.320 -0.000 0.000 0.250 160 A C 1.244 178.738 177.584 -0.150 0.000 1.049 160 A CA 1.430 53.376 52.037 -0.152 0.000 0.767 160 A CB -0.043 18.903 19.000 -0.090 0.000 0.965 160 A HN 0.597 nan 8.150 nan 0.000 0.514 161 E N 1.064 121.197 120.200 -0.112 0.000 2.273 161 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 161 E C 0.834 177.400 176.600 -0.057 0.000 1.002 161 E CA 1.261 57.614 56.400 -0.080 0.000 0.828 161 E CB -0.008 29.663 29.700 -0.049 0.000 0.747 161 E HN 0.802 nan 8.360 nan 0.000 0.491 162 Q N 1.137 120.906 119.800 -0.052 0.000 2.324 162 Q HA 0.240 4.580 4.340 -0.000 0.000 0.257 162 Q C -0.786 175.194 176.000 -0.034 0.000 1.080 162 Q CA -0.215 55.567 55.803 -0.035 0.000 0.907 162 Q CB 0.662 29.382 28.738 -0.029 0.000 1.274 162 Q HN 0.160 nan 8.270 nan 0.000 0.434 163 A N 4.769 127.575 122.820 -0.023 0.000 2.507 163 A HA 0.295 4.615 4.320 -0.000 0.000 0.235 163 A C 0.118 177.699 177.584 -0.005 0.000 1.070 163 A CA 0.236 52.266 52.037 -0.012 0.000 0.768 163 A CB 0.407 19.406 19.000 -0.001 0.000 1.011 163 A HN 0.948 nan 8.150 nan 0.000 0.502 164 R N -1.303 119.201 120.500 0.007 0.000 3.405 164 R HA 0.745 5.085 4.340 -0.000 0.000 0.194 164 R C -1.174 175.144 176.300 0.031 0.000 1.259 164 R CA 0.114 56.223 56.100 0.014 0.000 0.805 164 R CB 1.438 31.748 30.300 0.017 0.000 1.390 164 R HN 0.839 nan 8.270 nan 0.000 0.447 165 T N 0.942 115.524 114.554 0.046 0.000 4.206 165 T HA 0.062 4.412 4.350 -0.000 0.000 0.333 165 T C -2.135 172.624 174.700 0.100 0.000 0.757 165 T CA -0.472 61.670 62.100 0.072 0.000 0.935 165 T CB 0.568 69.468 68.868 0.054 0.000 1.233 165 T HN 0.391 nan 8.240 nan 0.000 0.454 166 E N 3.310 123.584 120.200 0.123 0.000 2.200 166 E HA 0.559 4.909 4.350 -0.000 0.000 0.283 166 E C -0.227 176.509 176.600 0.226 0.000 1.015 166 E CA -0.462 56.028 56.400 0.150 0.000 0.819 166 E CB 0.607 30.375 29.700 0.115 0.000 1.081 166 E HN 0.615 nan 8.360 nan 0.000 0.397 167 W N 4.183 125.492 121.300 0.015 0.000 1.779 167 W HA 0.581 5.241 4.660 -0.000 0.000 0.644 167 W C -0.218 176.310 176.519 0.015 0.000 1.383 167 W CA 0.991 58.341 57.345 0.008 0.000 1.030 167 W CB -0.309 29.145 29.460 -0.009 0.000 3.501 167 W HN 0.652 nan 8.180 nan 0.000 0.758 168 A N 0.296 123.121 122.820 0.009 0.000 2.434 168 A HA 0.381 4.701 4.320 -0.000 0.000 0.686 168 A C -0.558 176.738 177.584 -0.479 0.000 0.138 168 A CA 0.077 52.004 52.037 -0.184 0.000 0.027 168 A CB -1.876 17.113 19.000 -0.019 0.000 3.973 168 A HN 1.942 nan 8.150 nan 0.000 0.548 169 A N 2.028 124.552 122.820 -0.493 0.000 2.586 169 A HA 0.885 5.205 4.320 -0.000 0.000 0.291 169 A C -0.725 176.709 177.584 -0.250 0.000 1.062 169 A CA 0.533 52.322 52.037 -0.414 0.000 0.666 169 A CB 0.996 19.615 19.000 -0.636 0.000 1.281 169 A HN 2.124 nan 8.150 nan 0.000 0.421 170 Q N -0.302 119.409 119.800 -0.148 0.000 2.456 170 Q HA 0.597 4.937 4.340 -0.000 0.000 0.283 170 Q C 0.430 176.408 176.000 -0.037 0.000 1.084 170 Q CA 0.395 56.154 55.803 -0.073 0.000 0.801 170 Q CB 2.095 30.811 28.738 -0.036 0.000 1.434 170 Q HN 2.716 nan 8.270 nan 0.000 0.419 171 G N 1.878 110.672 108.800 -0.009 0.000 2.669 171 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.250 171 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.250 171 G C -0.894 174.003 174.900 -0.005 0.000 1.247 171 G CA -0.132 44.982 45.100 0.024 0.000 0.958 171 G HN 0.605 nan 8.290 nan 0.000 0.559 172 R N -1.158 119.325 120.500 -0.028 0.000 2.707 172 R HA 0.595 4.934 4.340 -0.000 0.000 0.272 172 R C -1.374 174.728 176.300 -0.330 0.000 1.011 172 R CA -0.373 55.627 56.100 -0.167 0.000 0.893 172 R CB 2.456 32.630 30.300 -0.209 0.000 1.233 172 R HN 0.850 nan 8.270 nan 0.000 0.464 173 V N 1.767 121.472 119.914 -0.348 0.000 3.076 173 V HA 0.156 4.276 4.120 -0.000 0.000 0.374 173 V C -2.467 173.471 176.094 -0.259 0.000 1.303 173 V CA -1.016 61.086 62.300 -0.331 0.000 1.602 173 V CB 1.140 32.868 31.823 -0.158 0.000 1.167 173 V HN 0.620 nan 8.190 nan 0.000 0.596 174 P HA 0.144 nan 4.420 nan 0.000 0.257 174 P C 0.801 178.075 177.300 -0.044 0.000 1.269 174 P CA 0.207 63.227 63.100 -0.132 0.000 1.122 174 P CB 0.464 32.089 31.700 -0.126 0.000 1.285 175 L N 1.657 122.838 121.223 -0.070 0.000 2.552 175 L HA -0.072 4.268 4.340 -0.000 0.000 0.227 175 L C 1.920 178.749 176.870 -0.069 0.000 1.146 175 L CA 1.292 56.092 54.840 -0.067 0.000 0.858 175 L CB -0.814 41.137 42.059 -0.181 0.000 0.969 175 L HN 0.492 nan 8.230 nan 0.000 0.451 176 H N -1.827 117.311 119.070 0.114 0.000 2.563 176 H HA 0.240 4.796 4.556 -0.000 0.000 0.264 176 H C 0.262 175.722 175.328 0.220 0.000 0.957 176 H CA 0.230 56.374 56.048 0.160 0.000 1.173 176 H CB 0.203 30.001 29.762 0.060 0.000 1.420 176 H HN 0.168 nan 8.280 nan 0.000 0.551 177 T N 3.339 118.035 114.554 0.236 0.000 2.743 177 T HA 0.107 4.457 4.350 -0.000 0.000 0.293 177 T C 1.587 176.363 174.700 0.126 0.000 0.945 177 T CA -0.446 61.752 62.100 0.163 0.000 1.030 177 T CB 1.513 70.449 68.868 0.114 0.000 0.912 177 T HN -0.012 nan 8.240 nan 0.000 0.483 178 L N 2.793 124.046 121.223 0.050 0.000 2.068 178 L HA 0.039 4.378 4.340 -0.000 0.000 0.204 178 L C 2.030 178.901 176.870 0.002 0.000 1.076 178 L CA 1.506 56.302 54.840 -0.072 0.000 0.753 178 L CB -0.852 41.110 42.059 -0.161 0.000 0.910 178 L HN 0.709 nan 8.230 nan 0.000 0.439 179 R N 0.332 120.856 120.500 0.040 0.000 4.559 179 R HA 0.310 4.650 4.340 -0.000 0.000 0.177 179 R C 0.617 176.993 176.300 0.127 0.000 1.875 179 R CA 0.592 56.730 56.100 0.062 0.000 1.509 179 R CB -0.309 30.025 30.300 0.057 0.000 1.395 179 R HN 0.162 nan 8.270 nan 0.000 0.830 180 A N 1.878 124.795 122.820 0.161 0.000 1.853 180 A HA 0.069 4.389 4.320 -0.000 0.000 0.204 180 A C 0.234 177.974 177.584 0.260 0.000 1.724 180 A CA 0.188 52.427 52.037 0.336 0.000 1.105 180 A CB 0.133 19.363 19.000 0.383 0.000 1.101 180 A HN 0.639 nan 8.150 nan 0.000 0.495 181 N N -0.619 118.184 118.700 0.172 0.000 2.394 181 N HA -0.138 4.602 4.740 -0.000 0.000 0.288 181 N C -1.037 174.581 175.510 0.179 0.000 1.501 181 N CA 0.870 53.989 53.050 0.116 0.000 0.707 181 N CB -1.225 37.284 38.487 0.037 0.000 0.936 181 N HN 0.480 nan 8.380 nan 0.000 0.475 182 I N 1.578 122.273 120.570 0.208 0.000 2.531 182 I HA 0.199 4.369 4.170 -0.000 0.000 0.283 182 I C -0.345 175.889 176.117 0.196 0.000 1.083 182 I CA -0.908 60.548 61.300 0.261 0.000 1.071 182 I CB 1.489 39.703 38.000 0.356 0.000 1.210 182 I HN 0.417 nan 8.210 nan 0.000 0.450 183 D N 5.131 125.621 120.400 0.151 0.000 2.425 183 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 183 D C -1.193 175.181 176.300 0.123 0.000 1.147 183 D CA 0.679 54.748 54.000 0.114 0.000 0.879 183 D CB 0.629 41.472 40.800 0.072 0.000 1.179 183 D HN 0.346 nan 8.370 nan 0.000 0.456 184 Y N 2.355 122.627 120.300 -0.047 0.000 2.350 184 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 184 Y C -0.464 175.385 175.900 -0.085 0.000 0.961 184 Y CA -0.850 57.135 58.100 -0.192 0.000 1.100 184 Y CB 1.598 39.856 38.460 -0.335 0.000 1.179 184 Y HN 0.330 nan 8.280 nan 0.000 0.454 185 G N 4.853 113.193 108.800 -0.766 0.000 2.571 185 G HA2 0.531 4.491 3.960 -0.000 0.000 0.304 185 G HA3 0.531 4.491 3.960 -0.000 0.000 0.304 185 G C -2.532 172.045 174.900 -0.539 0.000 1.314 185 G CA -0.737 43.992 45.100 -0.617 0.000 0.975 185 G HN 0.597 nan 8.290 nan 0.000 0.485 186 F N 1.816 121.466 119.950 -0.501 0.000 2.539 186 F HA 0.797 5.324 4.527 -0.000 0.000 0.318 186 F C -0.380 175.346 175.800 -0.123 0.000 1.135 186 F CA -1.353 56.493 58.000 -0.255 0.000 0.915 186 F CB 1.920 40.807 39.000 -0.189 0.000 1.176 186 F HN 0.747 nan 8.300 nan 0.000 0.440 187 A N 6.161 128.560 122.820 -0.702 0.000 2.386 187 A HA 0.723 5.043 4.320 -0.000 0.000 0.311 187 A C -1.929 175.230 177.584 -0.709 0.000 1.068 187 A CA -0.730 50.894 52.037 -0.688 0.000 0.743 187 A CB 1.305 20.135 19.000 -0.283 0.000 1.258 187 A HN 0.654 nan 8.150 nan 0.000 0.429 188 L N 2.651 123.522 121.223 -0.587 0.000 2.282 188 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 188 L C 0.958 177.742 176.870 -0.144 0.000 1.075 188 L CA 0.182 54.846 54.840 -0.294 0.000 0.839 188 L CB -0.164 41.769 42.059 -0.210 0.000 1.219 188 L HN 0.875 nan 8.230 nan 0.000 0.434 189 A N 6.232 129.017 122.820 -0.059 0.000 2.407 189 A HA 0.591 4.911 4.320 -0.000 0.000 0.248 189 A C 0.267 177.837 177.584 -0.023 0.000 1.082 189 A CA -0.219 51.803 52.037 -0.026 0.000 0.785 189 A CB 0.391 19.406 19.000 0.025 0.000 1.020 189 A HN 0.759 nan 8.150 nan 0.000 0.489 190 R N 0.609 121.082 120.500 -0.045 0.000 2.621 190 R HA 0.645 4.985 4.340 -0.000 0.000 0.284 190 R C -0.443 175.792 176.300 -0.108 0.000 0.998 190 R CA -0.288 55.776 56.100 -0.060 0.000 0.895 190 R CB 2.332 32.592 30.300 -0.067 0.000 1.195 190 R HN 0.887 nan 8.270 nan 0.000 0.450 191 T N -2.745 111.710 114.554 -0.164 0.000 2.565 191 T HA 0.282 4.632 4.350 -0.000 0.000 0.266 191 T C 0.751 175.266 174.700 -0.308 0.000 0.905 191 T CA -0.622 61.286 62.100 -0.320 0.000 1.122 191 T CB 1.158 69.628 68.868 -0.663 0.000 1.437 191 T HN 0.303 nan 8.240 nan 0.000 0.506 192 T N 0.501 114.789 114.554 -0.443 0.000 3.054 192 T HA 0.075 4.425 4.350 -0.000 0.000 0.259 192 T C 0.906 175.527 174.700 -0.131 0.000 1.092 192 T CA 0.853 62.809 62.100 -0.241 0.000 1.121 192 T CB -0.435 68.322 68.868 -0.184 0.000 0.912 192 T HN 0.736 nan 8.240 nan 0.000 0.489 193 Y N 0.387 120.686 120.300 -0.001 0.000 2.555 193 Y HA 0.705 5.255 4.550 -0.000 0.000 0.259 193 Y C 0.702 176.606 175.900 0.007 0.000 1.179 193 Y CA -1.420 56.682 58.100 0.003 0.000 1.230 193 Y CB -0.307 38.155 38.460 0.004 0.000 1.146 193 Y HN 0.153 nan 8.280 nan 0.000 0.526 194 G N -0.560 108.364 108.800 0.207 0.000 2.455 194 G HA2 0.365 4.325 3.960 -0.000 0.000 0.223 194 G HA3 0.365 4.325 3.960 -0.000 0.000 0.223 194 G C -1.913 173.047 174.900 0.100 0.000 1.226 194 G CA -0.202 45.006 45.100 0.181 0.000 0.948 194 G HN 0.153 nan 8.290 nan 0.000 0.478 195 V N 2.079 122.060 119.914 0.112 0.000 2.658 195 V HA 0.345 4.465 4.120 -0.000 0.000 0.259 195 V C 0.144 176.303 176.094 0.108 0.000 0.933 195 V CA -0.679 61.670 62.300 0.082 0.000 0.871 195 V CB 0.852 32.715 31.823 0.067 0.000 1.062 195 V HN 0.663 nan 8.190 nan 0.000 0.479 196 L N 2.050 123.345 121.223 0.120 0.000 2.444 196 L HA 0.558 4.897 4.340 -0.000 0.000 0.251 196 L C 0.988 177.946 176.870 0.147 0.000 1.247 196 L CA 0.931 55.850 54.840 0.131 0.000 0.825 196 L CB 0.402 42.541 42.059 0.133 0.000 1.129 196 L HN 0.653 nan 8.230 nan 0.000 0.527 197 G N -0.355 108.554 108.800 0.181 0.000 2.701 197 G HA2 0.575 4.535 3.960 -0.000 0.000 0.300 197 G HA3 0.575 4.535 3.960 -0.000 0.000 0.300 197 G C -1.619 173.456 174.900 0.291 0.000 1.410 197 G CA -0.242 45.040 45.100 0.302 0.000 1.014 197 G HN 0.297 nan 8.290 nan 0.000 0.509 198 V N 1.595 121.729 119.914 0.366 0.000 2.656 198 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 198 V C -0.260 176.080 176.094 0.410 0.000 1.051 198 V CA -0.927 61.544 62.300 0.284 0.000 0.893 198 V CB 1.923 33.835 31.823 0.148 0.000 0.999 198 V HN 0.712 nan 8.190 nan 0.000 0.426 199 K N 2.407 123.008 120.400 0.335 0.000 2.318 199 K HA 0.905 5.225 4.320 -0.000 0.000 0.249 199 K C -0.829 175.974 176.600 0.338 0.000 0.942 199 K CA -0.646 55.876 56.287 0.392 0.000 0.808 199 K CB 2.670 35.475 32.500 0.509 0.000 1.189 199 K HN 0.850 nan 8.250 nan 0.000 0.428 200 A N 2.273 125.235 122.820 0.236 0.000 2.422 200 A HA 0.666 4.986 4.320 -0.000 0.000 0.302 200 A C -1.894 175.801 177.584 0.184 0.000 1.041 200 A CA -0.632 51.543 52.037 0.230 0.000 0.708 200 A CB 0.753 19.805 19.000 0.086 0.000 1.257 200 A HN 0.610 nan 8.150 nan 0.000 0.414 201 Y N 2.491 122.888 120.300 0.162 0.000 2.327 201 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 201 Y C -0.189 175.788 175.900 0.129 0.000 0.999 201 Y CA -1.089 57.116 58.100 0.174 0.000 1.195 201 Y CB 1.538 40.066 38.460 0.115 0.000 1.132 201 Y HN 0.475 nan 8.280 nan 0.000 0.455 202 I N 4.499 125.217 120.570 0.248 0.000 2.330 202 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 202 I C -0.713 175.561 176.117 0.262 0.000 1.001 202 I CA -0.752 60.669 61.300 0.202 0.000 1.193 202 I CB 1.140 39.214 38.000 0.122 0.000 1.345 202 I HN 0.445 nan 8.210 nan 0.000 0.461 203 F N 7.416 127.417 119.950 0.084 0.000 2.390 203 F HA 0.409 4.936 4.527 -0.000 0.000 0.361 203 F C 0.118 175.950 175.800 0.053 0.000 1.124 203 F CA -0.327 57.716 58.000 0.072 0.000 1.149 203 F CB 0.643 39.679 39.000 0.061 0.000 1.160 203 F HN 0.365 nan 8.300 nan 0.000 0.501 204 L N 4.303 125.345 121.223 -0.301 0.000 2.334 204 L HA 0.432 4.772 4.340 -0.000 0.000 0.195 204 L C 1.577 178.133 176.870 -0.525 0.000 1.281 204 L CA 0.454 55.106 54.840 -0.313 0.000 1.004 204 L CB -1.060 40.921 42.059 -0.131 0.000 1.119 204 L HN 0.638 nan 8.230 nan 0.000 0.575 205 G N -1.644 106.917 108.800 -0.399 0.000 2.782 205 G HA2 0.479 4.439 3.960 -0.000 0.000 0.201 205 G HA3 0.479 4.439 3.960 -0.000 0.000 0.201 205 G C -0.662 174.052 174.900 -0.310 0.000 1.374 205 G CA -0.031 44.876 45.100 -0.323 0.000 1.039 205 G HN 0.343 nan 8.290 nan 0.000 0.576 206 E N -2.561 117.572 120.200 -0.112 0.000 2.587 206 E HA 0.385 4.735 4.350 -0.000 0.000 0.115 206 E C 0.320 176.932 176.600 0.019 0.000 1.219 206 E CA -0.584 55.817 56.400 0.002 0.000 0.816 206 E CB 0.444 30.174 29.700 0.051 0.000 2.119 206 E HN 0.257 nan 8.360 nan 0.000 0.503 207 V N 0.000 119.936 119.914 0.036 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.318 62.300 0.029 0.000 1.235 207 V CB 0.000 31.840 31.823 0.028 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556