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 2hsj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVQLLENWLL KEQEKIQTKY RHLNHISVVE PNILFIGDSI VEYYPLQELF DATA SEQUENCE GTSKTIVNRG IRGYQTGLLL ENLDAHLYGG AVDKIFLLIG TNDIGKDVPV DATA SEQUENCE NEALNNLEAI IQSVARDYPL TEIKLLSILP VNEREEYQQA VYIRSNEKIQ DATA SEQUENCE NWNQAYQELA SAYXQVEFVP VFDCLTDQAG QLKKEYTTDG LHLSIAGYQA DATA SEQUENCE LSKSLKDYLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.041 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 V N 1.598 121.534 119.914 0.036 0.000 2.358 3 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 3 V C 2.712 178.833 176.094 0.045 0.000 1.047 3 V CA 2.761 65.084 62.300 0.038 0.000 1.035 3 V CB -0.610 31.227 31.823 0.023 0.000 0.658 3 V HN 0.791 nan 8.190 nan 0.000 0.452 4 Q N 0.731 120.555 119.800 0.039 0.000 2.077 4 Q HA -0.234 4.105 4.340 -0.001 0.000 0.206 4 Q C 1.882 177.916 176.000 0.056 0.000 0.989 4 Q CA 2.280 58.108 55.803 0.042 0.000 0.853 4 Q CB -0.624 28.134 28.738 0.033 0.000 0.907 4 Q HN 0.603 nan 8.270 nan 0.000 0.418 5 L N -0.327 120.929 121.223 0.055 0.000 2.313 5 L HA -0.011 4.328 4.340 -0.001 0.000 0.214 5 L C 2.267 179.215 176.870 0.130 0.000 1.119 5 L CA 0.402 55.282 54.840 0.067 0.000 0.809 5 L CB -0.266 41.810 42.059 0.029 0.000 0.933 5 L HN 0.277 nan 8.230 nan 0.000 0.449 6 L N -0.538 120.769 121.223 0.140 0.000 2.056 6 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 6 L C 2.476 179.445 176.870 0.166 0.000 1.078 6 L CA 1.282 56.247 54.840 0.209 0.000 0.749 6 L CB -0.396 41.757 42.059 0.157 0.000 0.901 6 L HN 0.324 nan 8.230 nan 0.000 0.433 7 E N 0.155 120.417 120.200 0.104 0.000 2.085 7 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 7 E C 1.876 178.540 176.600 0.106 0.000 0.994 7 E CA 1.354 57.804 56.400 0.083 0.000 0.801 7 E CB -0.078 29.658 29.700 0.060 0.000 0.743 7 E HN 0.468 nan 8.360 nan 0.000 0.453 8 N N 0.091 118.863 118.700 0.120 0.000 2.166 8 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 8 N C 1.274 176.907 175.510 0.206 0.000 1.019 8 N CA 0.782 53.909 53.050 0.129 0.000 0.856 8 N CB -0.424 38.121 38.487 0.097 0.000 0.993 8 N HN 0.314 nan 8.380 nan 0.000 0.426 9 W N 1.742 123.054 121.300 0.020 0.000 2.358 9 W HA -0.009 4.651 4.660 -0.001 0.000 0.303 9 W C 1.983 178.518 176.519 0.027 0.000 1.208 9 W CA 0.443 57.799 57.345 0.020 0.000 1.274 9 W CB -0.810 28.660 29.460 0.016 0.000 1.138 9 W HN 0.064 nan 8.180 nan 0.000 0.515 10 L N 0.258 121.538 121.223 0.095 0.000 2.027 10 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 10 L C 2.298 179.193 176.870 0.042 0.000 1.074 10 L CA 1.775 56.600 54.840 -0.024 0.000 0.745 10 L CB -1.408 40.645 42.059 -0.010 0.000 0.898 10 L HN -0.104 nan 8.230 nan 0.000 0.433 11 L N -0.084 121.189 121.223 0.084 0.000 2.012 11 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 11 L C 2.577 179.501 176.870 0.091 0.000 1.073 11 L CA 1.692 56.585 54.840 0.089 0.000 0.748 11 L CB -1.298 40.813 42.059 0.087 0.000 0.891 11 L HN 0.299 nan 8.230 nan 0.000 0.431 12 K N -0.456 120.013 120.400 0.116 0.000 2.097 12 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 12 K C 1.888 178.546 176.600 0.096 0.000 1.049 12 K CA 0.814 57.171 56.287 0.116 0.000 0.933 12 K CB -0.169 32.424 32.500 0.156 0.000 0.717 12 K HN 0.381 nan 8.250 nan 0.000 0.442 13 E N 1.248 121.497 120.200 0.082 0.000 2.107 13 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 13 E C 2.120 178.710 176.600 -0.017 0.000 0.982 13 E CA 0.882 57.293 56.400 0.019 0.000 0.809 13 E CB -0.050 29.607 29.700 -0.073 0.000 0.756 13 E HN 0.416 nan 8.360 nan 0.000 0.459 14 Q N 0.649 120.452 119.800 0.006 0.000 2.084 14 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 14 Q C 2.079 178.090 176.000 0.019 0.000 0.978 14 Q CA 1.312 57.124 55.803 0.016 0.000 0.844 14 Q CB -0.118 28.690 28.738 0.117 0.000 0.898 14 Q HN 0.377 nan 8.270 nan 0.000 0.426 15 E N 0.848 121.076 120.200 0.046 0.000 2.110 15 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 15 E C 1.908 178.509 176.600 0.002 0.000 0.988 15 E CA 0.932 57.357 56.400 0.042 0.000 0.804 15 E CB 0.007 29.740 29.700 0.055 0.000 0.745 15 E HN 0.231 nan 8.360 nan 0.000 0.458 16 K N 0.536 120.931 120.400 -0.008 0.000 2.057 16 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 16 K C 2.104 178.640 176.600 -0.106 0.000 1.049 16 K CA 1.114 57.383 56.287 -0.029 0.000 0.931 16 K CB -0.085 32.410 32.500 -0.009 0.000 0.714 16 K HN 0.107 nan 8.250 nan 0.000 0.440 17 I N 1.117 121.578 120.570 -0.180 0.000 2.252 17 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 17 I C 2.310 178.131 176.117 -0.492 0.000 1.102 17 I CA 1.227 62.281 61.300 -0.410 0.000 1.385 17 I CB -0.238 37.468 38.000 -0.490 0.000 1.064 17 I HN 0.182 nan 8.210 nan 0.000 0.414 18 Q N 0.206 119.864 119.800 -0.237 0.000 2.096 18 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 18 Q C 2.249 178.227 176.000 -0.037 0.000 0.982 18 Q CA 2.285 58.032 55.803 -0.093 0.000 0.850 18 Q CB -0.372 28.392 28.738 0.043 0.000 0.901 18 Q HN 0.476 nan 8.270 nan 0.000 0.422 19 T N 0.914 115.451 114.554 -0.028 0.000 2.708 19 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 19 T C 1.670 176.394 174.700 0.040 0.000 1.037 19 T CA 1.407 63.519 62.100 0.021 0.000 1.146 19 T CB -0.153 68.730 68.868 0.025 0.000 0.865 19 T HN 0.255 nan 8.240 nan 0.000 0.435 20 K N -0.229 120.153 120.400 -0.030 0.000 2.032 20 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 20 K C 2.110 178.774 176.600 0.107 0.000 1.048 20 K CA 1.408 57.693 56.287 -0.002 0.000 0.927 20 K CB -0.242 32.197 32.500 -0.102 0.000 0.712 20 K HN 0.282 nan 8.250 nan 0.000 0.441 21 Y N 1.099 121.367 120.300 -0.055 0.000 2.181 21 Y HA -0.107 4.443 4.550 -0.001 0.000 0.288 21 Y C 2.383 178.219 175.900 -0.107 0.000 1.146 21 Y CA 1.024 59.063 58.100 -0.102 0.000 1.164 21 Y CB -0.596 37.756 38.460 -0.179 0.000 0.982 21 Y HN 0.094 nan 8.280 nan 0.000 0.515 22 R N -1.091 119.472 120.500 0.104 0.000 2.105 22 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 22 R C 2.071 178.402 176.300 0.051 0.000 1.135 22 R CA 1.696 57.812 56.100 0.025 0.000 0.967 22 R CB -0.580 29.756 30.300 0.060 0.000 0.861 22 R HN 0.529 nan 8.270 nan 0.000 0.442 23 H N 0.258 119.350 119.070 0.036 0.000 2.363 23 H HA 0.034 4.590 4.556 -0.001 0.000 0.301 23 H C 2.137 177.459 175.328 -0.010 0.000 1.074 23 H CA 0.875 56.970 56.048 0.079 0.000 1.354 23 H CB 0.195 29.991 29.762 0.056 0.000 1.397 23 H HN 0.059 nan 8.280 nan 0.000 0.516 24 L N 0.595 121.866 121.223 0.080 0.000 2.079 24 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 24 L C 2.040 178.706 176.870 -0.341 0.000 1.081 24 L CA 0.961 55.744 54.840 -0.094 0.000 0.752 24 L CB -0.362 41.651 42.059 -0.078 0.000 0.896 24 L HN 0.422 nan 8.230 nan 0.000 0.433 25 N N -0.906 117.520 118.700 -0.456 0.000 2.205 25 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 25 N C 1.737 176.898 175.510 -0.581 0.000 1.015 25 N CA 1.198 53.752 53.050 -0.825 0.000 0.862 25 N CB -0.341 37.834 38.487 -0.520 0.000 0.986 25 N HN 0.457 nan 8.380 nan 0.000 0.429 26 H N -0.116 118.863 119.070 -0.152 0.000 2.415 26 H HA 0.139 4.695 4.556 -0.001 0.000 0.297 26 H C 1.859 177.169 175.328 -0.030 0.000 1.048 26 H CA 0.902 56.918 56.048 -0.053 0.000 1.365 26 H CB 0.367 30.122 29.762 -0.011 0.000 1.421 26 H HN 0.360 nan 8.280 nan 0.000 0.533 27 I N -1.616 119.009 120.570 0.091 0.000 4.018 27 I HA 0.241 4.411 4.170 -0.001 0.000 0.337 27 I C 0.811 176.929 176.117 0.001 0.000 1.327 27 I CA -0.284 61.057 61.300 0.067 0.000 1.100 27 I CB 0.472 38.533 38.000 0.102 0.000 1.025 27 I HN -0.154 nan 8.210 nan 0.000 0.396 28 S N 1.658 117.312 115.700 -0.076 0.000 2.558 28 S HA 0.050 4.520 4.470 -0.001 0.000 0.291 28 S C 1.244 175.873 174.600 0.048 0.000 1.306 28 S CA 0.229 58.406 58.200 -0.038 0.000 1.056 28 S CB 1.118 64.262 63.200 -0.094 0.000 0.836 28 S HN 0.438 nan 8.310 nan 0.000 0.504 29 V N 3.489 123.437 119.914 0.057 0.000 3.647 29 V HA 0.351 4.471 4.120 -0.001 0.000 0.279 29 V C 0.450 176.591 176.094 0.078 0.000 1.314 29 V CA 0.474 62.810 62.300 0.060 0.000 1.125 29 V CB -0.761 31.085 31.823 0.038 0.000 0.907 29 V HN 0.724 nan 8.190 nan 0.000 0.434 30 V N -2.429 117.554 119.914 0.115 0.000 2.881 30 V HA 0.692 4.812 4.120 -0.001 0.000 0.316 30 V C -0.374 175.797 176.094 0.129 0.000 1.070 30 V CA -0.716 61.646 62.300 0.104 0.000 0.976 30 V CB 1.993 33.865 31.823 0.081 0.000 1.038 30 V HN 0.227 nan 8.190 nan 0.000 0.446 31 E N 3.525 123.758 120.200 0.055 0.000 2.055 31 E HA 0.417 4.767 4.350 -0.001 0.000 0.274 31 E C -2.643 173.913 176.600 -0.073 0.000 0.949 31 E CA -1.931 54.470 56.400 0.002 0.000 0.775 31 E CB 1.412 31.118 29.700 0.011 0.000 1.097 31 E HN 0.643 nan 8.360 nan 0.000 0.404 32 P HA 0.029 nan 4.420 nan 0.000 0.267 32 P C 0.595 177.804 177.300 -0.151 0.000 1.205 32 P CA 0.105 63.075 63.100 -0.217 0.000 0.765 32 P CB 0.871 32.316 31.700 -0.425 0.000 0.828 33 N N 2.755 121.398 118.700 -0.096 0.000 2.336 33 N HA -0.000 4.740 4.740 -0.001 0.000 0.177 33 N C -0.089 175.371 175.510 -0.082 0.000 1.018 33 N CA 0.672 53.679 53.050 -0.072 0.000 0.878 33 N CB 0.306 38.767 38.487 -0.043 0.000 0.997 33 N HN 0.254 nan 8.380 nan 0.000 0.433 34 I N 1.955 122.475 120.570 -0.084 0.000 2.582 34 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 34 I C -0.580 175.508 176.117 -0.048 0.000 1.066 34 I CA -0.594 60.675 61.300 -0.051 0.000 1.053 34 I CB 1.977 39.953 38.000 -0.039 0.000 1.241 34 I HN -0.078 nan 8.210 nan 0.000 0.421 35 L N 5.046 126.237 121.223 -0.054 0.000 2.322 35 L HA 0.489 4.829 4.340 -0.001 0.000 0.281 35 L C -1.033 175.865 176.870 0.046 0.000 1.014 35 L CA -0.553 54.264 54.840 -0.039 0.000 0.815 35 L CB 1.795 43.765 42.059 -0.148 0.000 1.247 35 L HN 0.298 nan 8.230 nan 0.000 0.421 36 F N 3.909 123.808 119.950 -0.085 0.000 2.411 36 F HA 0.544 5.070 4.527 -0.000 0.000 0.352 36 F C 0.117 175.918 175.800 0.001 0.000 1.123 36 F CA -0.279 57.701 58.000 -0.034 0.000 1.044 36 F CB 1.186 40.119 39.000 -0.112 0.000 1.135 36 F HN 0.166 nan 8.300 nan 0.000 0.461 37 I N 2.949 123.585 120.570 0.109 0.000 2.509 37 I HA 0.833 5.002 4.170 -0.001 0.000 0.293 37 I C 0.276 176.457 176.117 0.107 0.000 1.020 37 I CA -0.451 60.907 61.300 0.096 0.000 1.088 37 I CB 1.861 39.868 38.000 0.013 0.000 1.267 37 I HN 0.704 nan 8.210 nan 0.000 0.430 38 G N 4.441 113.316 108.800 0.124 0.000 2.455 38 G HA2 0.099 4.059 3.960 -0.001 0.000 0.223 38 G HA3 0.099 4.059 3.960 -0.001 0.000 0.223 38 G C -1.745 173.242 174.900 0.145 0.000 1.226 38 G CA -0.226 44.964 45.100 0.150 0.000 0.948 38 G HN 0.594 nan 8.290 nan 0.000 0.478 39 D N -0.722 119.760 120.400 0.137 0.000 2.481 39 D HA 0.465 5.105 4.640 -0.001 0.000 0.283 39 D C 2.122 178.402 176.300 -0.034 0.000 1.192 39 D CA 1.039 55.093 54.000 0.090 0.000 1.100 39 D CB -0.244 40.630 40.800 0.123 0.000 1.166 39 D HN 0.799 nan 8.370 nan 0.000 0.584 40 S N -0.760 114.880 115.700 -0.100 0.000 2.419 40 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 40 S C 2.137 176.564 174.600 -0.288 0.000 1.016 40 S CA 0.637 58.590 58.200 -0.412 0.000 0.974 40 S CB -0.970 62.062 63.200 -0.279 0.000 0.786 40 S HN 0.489 nan 8.310 nan 0.000 0.492 41 I N 1.404 121.996 120.570 0.037 0.000 2.286 41 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 41 I C 2.353 178.666 176.117 0.327 0.000 1.115 41 I CA 0.846 62.268 61.300 0.203 0.000 1.392 41 I CB -0.406 37.665 38.000 0.118 0.000 1.065 41 I HN 0.206 nan 8.210 nan 0.000 0.418 42 V N 0.321 120.383 119.914 0.248 0.000 2.323 42 V HA -0.246 3.874 4.120 -0.001 0.000 0.244 42 V C 2.455 178.658 176.094 0.180 0.000 1.041 42 V CA 1.858 64.348 62.300 0.318 0.000 1.025 42 V CB -0.621 31.373 31.823 0.285 0.000 0.656 42 V HN 0.446 nan 8.190 nan 0.000 0.451 43 E N -0.258 119.944 120.200 0.003 0.000 2.097 43 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 43 E C 1.820 178.490 176.600 0.117 0.000 1.000 43 E CA 1.775 58.167 56.400 -0.013 0.000 0.804 43 E CB -0.062 29.514 29.700 -0.206 0.000 0.740 43 E HN 0.735 nan 8.360 nan 0.000 0.454 44 Y N -1.369 118.999 120.300 0.115 0.000 2.466 44 Y HA 0.111 4.661 4.550 -0.001 0.000 0.272 44 Y C -0.018 175.797 175.900 -0.141 0.000 1.169 44 Y CA -0.541 57.578 58.100 0.032 0.000 1.285 44 Y CB -0.866 37.646 38.460 0.086 0.000 1.078 44 Y HN 0.050 nan 8.280 nan 0.000 0.523 45 Y N 5.078 125.278 120.300 -0.166 0.000 2.496 45 Y HA 0.145 4.695 4.550 -0.001 0.000 0.334 45 Y C -1.823 173.784 175.900 -0.488 0.000 1.080 45 Y CA -2.540 55.185 58.100 -0.625 0.000 1.355 45 Y CB 0.842 39.146 38.460 -0.260 0.000 1.193 45 Y HN -0.037 nan 8.280 nan 0.000 0.523 46 P HA 0.041 nan 4.420 nan 0.000 0.237 46 P C 0.366 177.612 177.300 -0.089 0.000 1.788 46 P CA 0.371 63.383 63.100 -0.147 0.000 1.061 46 P CB -0.109 31.469 31.700 -0.202 0.000 1.967 47 L N 0.359 121.495 121.223 -0.145 0.000 2.012 47 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 47 L C 2.791 179.609 176.870 -0.086 0.000 1.073 47 L CA 1.715 56.412 54.840 -0.240 0.000 0.748 47 L CB -0.792 41.030 42.059 -0.395 0.000 0.891 47 L HN 0.258 nan 8.230 nan 0.000 0.431 48 Q N 0.456 120.212 119.800 -0.074 0.000 2.020 48 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 48 Q C 1.970 177.953 176.000 -0.029 0.000 0.982 48 Q CA 1.920 57.704 55.803 -0.032 0.000 0.838 48 Q CB 0.006 28.724 28.738 -0.033 0.000 0.899 48 Q HN 0.551 nan 8.270 nan 0.000 0.423 49 E N -0.242 119.923 120.200 -0.058 0.000 2.358 49 E HA -0.065 4.285 4.350 -0.001 0.000 0.195 49 E C 1.890 178.440 176.600 -0.083 0.000 1.010 49 E CA 0.458 56.823 56.400 -0.059 0.000 0.856 49 E CB 0.243 29.906 29.700 -0.062 0.000 0.795 49 E HN 0.403 nan 8.360 nan 0.000 0.504 50 L N -1.059 120.080 121.223 -0.139 0.000 2.425 50 L HA 0.096 4.435 4.340 -0.001 0.000 0.215 50 L C 1.442 178.148 176.870 -0.273 0.000 1.065 50 L CA 0.248 54.945 54.840 -0.238 0.000 0.842 50 L CB 0.166 42.025 42.059 -0.334 0.000 1.033 50 L HN 0.065 nan 8.230 nan 0.000 0.474 51 F N 0.160 120.097 119.950 -0.022 0.000 2.678 51 F HA 0.397 4.924 4.527 -0.001 0.000 0.291 51 F C 1.604 177.423 175.800 0.032 0.000 1.123 51 F CA 0.289 58.303 58.000 0.025 0.000 1.395 51 F CB -0.248 38.736 39.000 -0.027 0.000 1.121 51 F HN 0.084 nan 8.300 nan 0.000 0.592 52 G N 0.475 109.366 108.800 0.151 0.000 2.741 52 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.222 52 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.222 52 G C 0.455 175.412 174.900 0.095 0.000 1.364 52 G CA -0.018 45.132 45.100 0.084 0.000 0.866 52 G HN 0.469 nan 8.290 nan 0.000 0.555 53 T N -3.263 111.326 114.554 0.057 0.000 3.231 53 T HA 0.513 4.863 4.350 -0.001 0.000 0.292 53 T C 2.116 176.846 174.700 0.051 0.000 1.001 53 T CA 1.084 63.212 62.100 0.047 0.000 0.920 53 T CB 0.163 69.045 68.868 0.023 0.000 1.140 53 T HN 1.945 nan 8.240 nan 0.000 0.525 54 S N 1.506 117.244 115.700 0.064 0.000 2.400 54 S HA 0.008 4.478 4.470 -0.001 0.000 0.232 54 S C 0.738 175.393 174.600 0.092 0.000 1.025 54 S CA 0.428 58.663 58.200 0.058 0.000 0.993 54 S CB -0.419 62.794 63.200 0.021 0.000 0.808 54 S HN 0.621 nan 8.310 nan 0.000 0.478 55 K N 0.854 121.333 120.400 0.133 0.000 2.318 55 K HA 0.426 4.746 4.320 -0.001 0.000 0.249 55 K C -1.183 175.432 176.600 0.026 0.000 0.942 55 K CA -0.472 55.861 56.287 0.078 0.000 0.808 55 K CB 1.836 34.380 32.500 0.074 0.000 1.189 55 K HN -0.056 nan 8.250 nan 0.000 0.428 56 T N 3.183 117.735 114.554 -0.003 0.000 2.739 56 T HA 0.304 4.654 4.350 -0.001 0.000 0.298 56 T C 0.160 174.831 174.700 -0.049 0.000 0.929 56 T CA -0.194 61.894 62.100 -0.019 0.000 1.014 56 T CB -0.320 68.538 68.868 -0.017 0.000 0.914 56 T HN 0.288 nan 8.240 nan 0.000 0.509 57 I N 3.675 124.210 120.570 -0.058 0.000 2.339 57 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 57 I C -0.252 175.821 176.117 -0.074 0.000 0.994 57 I CA -0.999 60.251 61.300 -0.083 0.000 1.191 57 I CB 1.585 39.483 38.000 -0.169 0.000 1.343 57 I HN 0.228 nan 8.210 nan 0.000 0.458 58 V N 5.647 125.531 119.914 -0.050 0.000 2.513 58 V HA 0.317 4.437 4.120 -0.001 0.000 0.299 58 V C 0.051 176.127 176.094 -0.030 0.000 1.035 58 V CA -0.805 61.471 62.300 -0.040 0.000 0.889 58 V CB 1.968 33.771 31.823 -0.034 0.000 0.988 58 V HN 0.659 nan 8.190 nan 0.000 0.440 59 N N 4.068 122.740 118.700 -0.047 0.000 2.422 59 N HA 0.291 5.031 4.740 -0.001 0.000 0.264 59 N C -0.057 175.370 175.510 -0.139 0.000 1.063 59 N CA -0.280 52.752 53.050 -0.029 0.000 0.959 59 N CB 0.858 39.343 38.487 -0.003 0.000 1.087 59 N HN 0.473 nan 8.380 nan 0.000 0.483 60 R N 2.110 122.554 120.500 -0.094 0.000 2.734 60 R HA 0.290 4.629 4.340 -0.001 0.000 0.395 60 R C 0.153 176.575 176.300 0.204 0.000 1.096 60 R CA -0.475 55.470 56.100 -0.259 0.000 1.071 60 R CB 0.595 30.783 30.300 -0.186 0.000 1.348 60 R HN 0.541 nan 8.270 nan 0.000 0.600 61 G N 0.369 109.298 108.800 0.214 0.000 2.451 61 G HA2 0.641 4.601 3.960 -0.001 0.000 0.303 61 G HA3 0.641 4.601 3.960 -0.001 0.000 0.303 61 G C -0.286 174.677 174.900 0.105 0.000 1.166 61 G CA -0.335 44.864 45.100 0.164 0.000 0.884 61 G HN 0.146 nan 8.290 nan 0.000 0.514 62 I N 0.944 121.422 120.570 -0.154 0.000 2.571 62 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 62 I C 0.385 176.352 176.117 -0.249 0.000 1.115 62 I CA -0.983 60.126 61.300 -0.317 0.000 1.045 62 I CB 2.209 39.775 38.000 -0.723 0.000 1.238 62 I HN 0.698 nan 8.210 nan 0.000 0.424 63 R N 4.531 124.915 120.500 -0.194 0.000 2.638 63 R HA 0.148 4.488 4.340 -0.001 0.000 0.268 63 R C 0.740 177.038 176.300 -0.003 0.000 1.006 63 R CA 0.833 56.854 56.100 -0.133 0.000 1.088 63 R CB 0.065 30.318 30.300 -0.078 0.000 0.950 63 R HN 0.965 nan 8.270 nan 0.000 0.419 64 G N 1.147 109.980 108.800 0.055 0.000 2.168 64 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.263 64 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.263 64 G C -0.361 174.656 174.900 0.195 0.000 0.977 64 G CA 0.476 45.639 45.100 0.104 0.000 0.659 64 G HN 0.701 nan 8.290 nan 0.000 0.533 65 Y N 1.073 121.386 120.300 0.022 0.000 2.379 65 Y HA 0.517 5.066 4.550 -0.001 0.000 0.337 65 Y C 1.043 176.965 175.900 0.037 0.000 1.238 65 Y CA -0.246 57.874 58.100 0.032 0.000 1.405 65 Y CB 0.620 39.099 38.460 0.031 0.000 1.310 65 Y HN 0.433 nan 8.280 nan 0.000 0.569 66 Q N -0.105 119.691 119.800 -0.006 0.000 2.484 66 Q HA 0.233 4.572 4.340 -0.001 0.000 0.285 66 Q C 0.929 176.860 176.000 -0.114 0.000 1.097 66 Q CA -0.214 55.582 55.803 -0.012 0.000 0.802 66 Q CB 1.900 30.640 28.738 0.004 0.000 1.444 66 Q HN 0.765 nan 8.270 nan 0.000 0.429 67 T N -2.424 112.123 114.554 -0.011 0.000 2.737 67 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 67 T C 1.632 176.266 174.700 -0.110 0.000 1.040 67 T CA 1.620 63.693 62.100 -0.044 0.000 1.142 67 T CB -0.582 68.301 68.868 0.025 0.000 0.861 67 T HN 0.794 nan 8.240 nan 0.000 0.456 68 G N 1.423 110.171 108.800 -0.087 0.000 2.408 68 G HA2 0.020 3.980 3.960 -0.001 0.000 0.217 68 G HA3 0.020 3.980 3.960 -0.001 0.000 0.217 68 G C 1.569 176.377 174.900 -0.153 0.000 1.150 68 G CA 0.667 45.713 45.100 -0.089 0.000 0.776 68 G HN 0.537 nan 8.290 nan 0.000 0.542 69 L N -0.281 120.786 121.223 -0.260 0.000 2.093 69 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 69 L C 2.649 179.199 176.870 -0.533 0.000 1.085 69 L CA 0.384 54.994 54.840 -0.382 0.000 0.755 69 L CB -0.427 41.309 42.059 -0.538 0.000 0.904 69 L HN 0.227 nan 8.230 nan 0.000 0.435 70 L N 0.006 120.818 121.223 -0.685 0.000 2.046 70 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 70 L C 2.302 179.078 176.870 -0.157 0.000 1.077 70 L CA 1.613 56.182 54.840 -0.451 0.000 0.747 70 L CB -0.517 41.349 42.059 -0.321 0.000 0.896 70 L HN 0.135 nan 8.230 nan 0.000 0.432 71 L N -0.163 120.979 121.223 -0.135 0.000 2.017 71 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 71 L C 2.344 179.202 176.870 -0.020 0.000 1.073 71 L CA 1.826 56.628 54.840 -0.063 0.000 0.745 71 L CB -0.831 41.189 42.059 -0.064 0.000 0.894 71 L HN 0.415 nan 8.230 nan 0.000 0.432 72 E N -0.405 119.777 120.200 -0.030 0.000 2.209 72 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 72 E C 0.637 177.272 176.600 0.058 0.000 0.993 72 E CA 1.169 57.575 56.400 0.009 0.000 0.819 72 E CB -0.132 29.568 29.700 -0.001 0.000 0.745 72 E HN 0.603 nan 8.360 nan 0.000 0.477 73 N N 0.435 119.194 118.700 0.098 0.000 2.351 73 N HA 0.034 4.774 4.740 -0.001 0.000 0.254 73 N C 0.881 176.579 175.510 0.314 0.000 1.241 73 N CA -0.013 53.160 53.050 0.206 0.000 0.883 73 N CB 0.847 39.516 38.487 0.303 0.000 1.202 73 N HN 0.058 nan 8.380 nan 0.000 0.512 74 L N 2.274 123.623 121.223 0.211 0.000 2.127 74 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 74 L C 2.080 179.104 176.870 0.255 0.000 1.089 74 L CA 1.878 56.856 54.840 0.229 0.000 0.757 74 L CB -0.386 41.734 42.059 0.102 0.000 0.899 74 L HN 0.239 nan 8.230 nan 0.000 0.434 75 D N -0.651 119.859 120.400 0.183 0.000 2.221 75 D HA -0.228 4.411 4.640 -0.001 0.000 0.204 75 D C 1.756 178.124 176.300 0.113 0.000 0.982 75 D CA 1.196 55.281 54.000 0.142 0.000 0.857 75 D CB -0.139 40.726 40.800 0.107 0.000 0.934 75 D HN 0.451 nan 8.370 nan 0.000 0.475 76 A N 0.360 123.248 122.820 0.113 0.000 2.119 76 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 76 A C 1.700 179.163 177.584 -0.201 0.000 1.153 76 A CA 0.758 52.770 52.037 -0.042 0.000 0.692 76 A CB -0.643 18.309 19.000 -0.079 0.000 0.799 76 A HN 0.385 nan 8.150 nan 0.000 0.458 77 H N -1.619 117.513 119.070 0.104 0.000 2.652 77 H HA 0.377 4.932 4.556 -0.000 0.000 0.274 77 H C -0.523 174.798 175.328 -0.012 0.000 1.021 77 H CA 0.099 56.166 56.048 0.032 0.000 1.187 77 H CB 0.393 30.200 29.762 0.073 0.000 1.505 77 H HN 0.288 nan 8.280 nan 0.000 0.530 78 L N 1.539 122.828 121.223 0.110 0.000 2.381 78 L HA 0.343 4.683 4.340 -0.001 0.000 0.274 78 L C -0.963 176.025 176.870 0.198 0.000 0.988 78 L CA -1.129 53.729 54.840 0.029 0.000 0.824 78 L CB 1.647 43.722 42.059 0.027 0.000 1.263 78 L HN 0.081 nan 8.230 nan 0.000 0.410 79 Y N 1.116 121.400 120.300 -0.027 0.000 2.689 79 Y HA 0.881 5.430 4.550 -0.001 0.000 0.333 79 Y C -0.301 175.652 175.900 0.088 0.000 1.208 79 Y CA -0.750 57.391 58.100 0.068 0.000 1.055 79 Y CB 1.779 40.231 38.460 -0.014 0.000 1.304 79 Y HN 0.772 nan 8.280 nan 0.000 0.455 80 G N -0.568 108.318 108.800 0.143 0.000 2.525 80 G HA2 0.375 4.334 3.960 -0.001 0.000 0.685 80 G HA3 0.375 4.334 3.960 -0.001 0.000 0.685 80 G C 0.092 175.061 174.900 0.115 0.000 1.285 80 G CA -0.262 44.840 45.100 0.003 0.000 0.849 80 G HN 1.643 nan 8.290 nan 0.000 0.653 81 G N -0.705 108.138 108.800 0.073 0.000 3.088 81 G HA2 0.611 4.571 3.960 -0.001 0.000 0.217 81 G HA3 0.611 4.571 3.960 -0.001 0.000 0.217 81 G C 0.770 175.697 174.900 0.045 0.000 1.159 81 G CA 1.320 46.456 45.100 0.060 0.000 0.760 81 G HN 2.070 nan 8.290 nan 0.000 0.550 82 A N 0.372 123.211 122.820 0.032 0.000 3.415 82 A HA 0.553 4.873 4.320 -0.001 0.000 0.244 82 A C -0.662 176.920 177.584 -0.004 0.000 0.988 82 A CA -0.237 51.811 52.037 0.018 0.000 0.991 82 A CB 0.491 19.496 19.000 0.008 0.000 1.240 82 A HN 0.089 nan 8.150 nan 0.000 0.541 83 V N 1.219 121.141 119.914 0.013 0.000 2.408 83 V HA 0.129 4.249 4.120 -0.001 0.000 0.267 83 V C 1.147 177.222 176.094 -0.032 0.000 1.047 83 V CA 0.333 62.603 62.300 -0.050 0.000 0.937 83 V CB 1.171 32.922 31.823 -0.121 0.000 0.999 83 V HN 0.750 nan 8.190 nan 0.000 0.472 84 D N 4.079 124.452 120.400 -0.046 0.000 2.162 84 D HA 0.028 4.667 4.640 -0.001 0.000 0.205 84 D C 0.592 176.857 176.300 -0.057 0.000 0.964 84 D CA 1.299 55.278 54.000 -0.035 0.000 0.847 84 D CB 0.455 41.238 40.800 -0.029 0.000 0.988 84 D HN 0.607 nan 8.370 nan 0.000 0.480 85 K N -0.399 119.958 120.400 -0.072 0.000 2.502 85 K HA 0.508 4.827 4.320 -0.001 0.000 0.257 85 K C -1.047 175.481 176.600 -0.121 0.000 0.938 85 K CA -0.695 55.529 56.287 -0.104 0.000 0.819 85 K CB 2.806 35.279 32.500 -0.045 0.000 1.333 85 K HN -0.099 nan 8.250 nan 0.000 0.434 86 I N 2.341 122.784 120.570 -0.213 0.000 2.436 86 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 86 I C -1.015 174.892 176.117 -0.351 0.000 1.010 86 I CA -0.698 60.471 61.300 -0.218 0.000 1.098 86 I CB 1.017 38.875 38.000 -0.237 0.000 1.266 86 I HN 0.391 nan 8.210 nan 0.000 0.434 87 F N 6.651 126.278 119.950 -0.537 0.000 2.415 87 F HA 0.475 5.001 4.527 -0.000 0.000 0.348 87 F C -0.287 175.248 175.800 -0.442 0.000 1.119 87 F CA -0.747 56.860 58.000 -0.655 0.000 1.069 87 F CB 1.590 39.752 39.000 -1.397 0.000 1.124 87 F HN 0.229 nan 8.300 nan 0.000 0.472 88 L N 5.955 127.079 121.223 -0.165 0.000 2.343 88 L HA 0.607 4.946 4.340 -0.001 0.000 0.278 88 L C -1.736 175.150 176.870 0.027 0.000 0.996 88 L CA -0.807 53.994 54.840 -0.065 0.000 0.831 88 L CB 1.363 43.361 42.059 -0.102 0.000 1.232 88 L HN 0.519 nan 8.230 nan 0.000 0.413 89 L N 7.105 128.389 121.223 0.103 0.000 2.377 89 L HA 0.760 5.100 4.340 -0.001 0.000 0.270 89 L C -1.327 175.645 176.870 0.170 0.000 0.991 89 L CA -0.014 54.923 54.840 0.162 0.000 0.851 89 L CB 1.059 43.242 42.059 0.207 0.000 1.218 89 L HN 0.699 nan 8.230 nan 0.000 0.420 90 I N 3.059 123.755 120.570 0.210 0.000 2.882 90 I HA 0.690 4.859 4.170 -0.001 0.000 0.298 90 I C 0.427 176.725 176.117 0.301 0.000 1.462 90 I CA 0.449 61.872 61.300 0.206 0.000 1.000 90 I CB 2.315 40.409 38.000 0.156 0.000 1.340 90 I HN 0.592 nan 8.210 nan 0.000 0.462 91 G N 2.388 111.330 108.800 0.237 0.000 2.705 91 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.193 91 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.193 91 G C 0.858 175.773 174.900 0.024 0.000 1.015 91 G CA 0.428 45.697 45.100 0.281 0.000 0.743 91 G HN 0.665 nan 8.290 nan 0.000 0.476 92 T N 1.064 115.610 114.554 -0.013 0.000 2.849 92 T HA -0.084 4.266 4.350 -0.001 0.000 0.270 92 T C 2.151 176.790 174.700 -0.101 0.000 1.066 92 T CA 2.132 64.165 62.100 -0.112 0.000 1.130 92 T CB -0.315 68.503 68.868 -0.084 0.000 0.864 92 T HN 0.363 nan 8.240 nan 0.000 0.481 93 N N 0.934 119.621 118.700 -0.022 0.000 2.416 93 N HA 0.010 4.749 4.740 -0.001 0.000 0.177 93 N C 1.343 176.860 175.510 0.012 0.000 1.036 93 N CA 0.859 53.913 53.050 0.006 0.000 0.901 93 N CB -0.267 38.249 38.487 0.049 0.000 0.976 93 N HN 0.521 nan 8.380 nan 0.000 0.444 94 D N 1.121 121.535 120.400 0.023 0.000 2.097 94 D HA -0.024 4.616 4.640 -0.001 0.000 0.195 94 D C 1.973 178.236 176.300 -0.061 0.000 0.989 94 D CA 0.707 54.756 54.000 0.080 0.000 0.827 94 D CB -0.069 40.913 40.800 0.302 0.000 0.966 94 D HN 0.197 nan 8.370 nan 0.000 0.456 95 I N 0.752 121.081 120.570 -0.403 0.000 2.208 95 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 95 I C 2.501 178.505 176.117 -0.188 0.000 1.097 95 I CA 1.370 62.357 61.300 -0.521 0.000 1.363 95 I CB -0.557 36.978 38.000 -0.775 0.000 1.051 95 I HN 0.086 nan 8.210 nan 0.000 0.413 96 G N 0.534 109.277 108.800 -0.095 0.000 2.448 96 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.219 96 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.219 96 G C 1.594 176.583 174.900 0.147 0.000 1.127 96 G CA 0.495 45.631 45.100 0.060 0.000 0.766 96 G HN 0.197 nan 8.290 nan 0.000 0.552 97 K N 0.206 120.658 120.400 0.087 0.000 2.372 97 K HA 0.104 4.424 4.320 -0.001 0.000 0.200 97 K C 0.375 177.035 176.600 0.099 0.000 1.022 97 K CA 0.072 56.425 56.287 0.110 0.000 1.125 97 K CB 0.544 33.096 32.500 0.087 0.000 0.855 97 K HN 0.134 nan 8.250 nan 0.000 0.524 98 D N 0.645 121.090 120.400 0.074 0.000 2.800 98 D HA -0.139 4.501 4.640 -0.001 0.000 0.232 98 D C -0.783 175.599 176.300 0.137 0.000 1.137 98 D CA 0.302 54.354 54.000 0.086 0.000 0.718 98 D CB -1.354 39.486 40.800 0.066 0.000 1.084 98 D HN -0.127 nan 8.370 nan 0.000 0.432 99 V N 0.824 120.848 119.914 0.182 0.000 2.572 99 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 99 V C -1.488 174.781 176.094 0.292 0.000 1.039 99 V CA -0.816 61.614 62.300 0.216 0.000 1.055 99 V CB 0.891 32.860 31.823 0.243 0.000 0.969 99 V HN 0.131 nan 8.190 nan 0.000 0.482 100 P HA -0.008 nan 4.420 nan 0.000 0.262 100 P C 0.881 178.181 177.300 0.001 0.000 1.182 100 P CA 0.294 63.456 63.100 0.105 0.000 0.761 100 P CB 0.683 32.406 31.700 0.037 0.000 0.795 101 V N 3.883 123.712 119.914 -0.143 0.000 2.324 101 V HA -0.312 3.807 4.120 -0.001 0.000 0.250 101 V C 1.720 177.541 176.094 -0.455 0.000 1.060 101 V CA 2.218 64.088 62.300 -0.717 0.000 1.042 101 V CB -0.790 30.494 31.823 -0.898 0.000 0.650 101 V HN 0.499 nan 8.190 nan 0.000 0.450 102 N N 0.085 118.642 118.700 -0.239 0.000 2.149 102 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 102 N C 1.826 177.260 175.510 -0.127 0.000 1.019 102 N CA 1.904 54.856 53.050 -0.163 0.000 0.857 102 N CB -0.374 38.053 38.487 -0.099 0.000 0.997 102 N HN 0.742 nan 8.380 nan 0.000 0.426 103 E N 0.357 120.502 120.200 -0.092 0.000 2.072 103 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 103 E C 1.785 178.352 176.600 -0.054 0.000 0.985 103 E CA 1.026 57.397 56.400 -0.049 0.000 0.801 103 E CB -0.024 29.674 29.700 -0.004 0.000 0.750 103 E HN 0.333 nan 8.360 nan 0.000 0.452 104 A N 0.916 123.692 122.820 -0.073 0.000 1.898 104 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 104 A C 2.183 179.710 177.584 -0.095 0.000 1.181 104 A CA 0.997 53.016 52.037 -0.030 0.000 0.620 104 A CB -0.602 18.428 19.000 0.050 0.000 0.819 104 A HN 0.300 nan 8.150 nan 0.000 0.442 105 L N -0.262 120.858 121.223 -0.172 0.000 2.093 105 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 105 L C 2.262 179.060 176.870 -0.121 0.000 1.085 105 L CA 1.078 55.822 54.840 -0.161 0.000 0.755 105 L CB -0.557 41.401 42.059 -0.168 0.000 0.904 105 L HN 0.364 nan 8.230 nan 0.000 0.435 106 N N 0.070 118.713 118.700 -0.096 0.000 2.166 106 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 106 N C 1.583 177.050 175.510 -0.071 0.000 1.019 106 N CA 1.067 54.076 53.050 -0.069 0.000 0.856 106 N CB -0.472 37.983 38.487 -0.053 0.000 0.993 106 N HN 0.317 nan 8.380 nan 0.000 0.426 107 N N 1.104 119.762 118.700 -0.071 0.000 2.084 107 N HA -0.062 4.677 4.740 -0.001 0.000 0.190 107 N C 1.930 177.379 175.510 -0.101 0.000 1.030 107 N CA 0.545 53.553 53.050 -0.071 0.000 0.849 107 N CB -0.510 37.944 38.487 -0.054 0.000 1.012 107 N HN 0.259 nan 8.380 nan 0.000 0.423 108 L N 1.018 122.163 121.223 -0.131 0.000 2.046 108 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 108 L C 2.420 179.171 176.870 -0.197 0.000 1.077 108 L CA 1.139 55.867 54.840 -0.187 0.000 0.747 108 L CB -0.336 41.549 42.059 -0.290 0.000 0.896 108 L HN 0.247 nan 8.230 nan 0.000 0.432 109 E N 0.171 120.274 120.200 -0.162 0.000 2.077 109 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 109 E C 2.219 178.720 176.600 -0.164 0.000 0.989 109 E CA 1.189 57.492 56.400 -0.161 0.000 0.800 109 E CB -0.007 29.664 29.700 -0.048 0.000 0.746 109 E HN 0.451 nan 8.360 nan 0.000 0.452 110 A N 0.821 123.576 122.820 -0.108 0.000 1.908 110 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 110 A C 2.148 179.672 177.584 -0.100 0.000 1.181 110 A CA 1.405 53.392 52.037 -0.084 0.000 0.627 110 A CB -0.628 18.338 19.000 -0.057 0.000 0.818 110 A HN 0.338 nan 8.150 nan 0.000 0.445 111 I N -0.491 120.008 120.570 -0.118 0.000 2.179 111 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 111 I C 2.333 178.358 176.117 -0.152 0.000 1.088 111 I CA 1.390 62.621 61.300 -0.116 0.000 1.357 111 I CB -0.322 37.604 38.000 -0.123 0.000 1.051 111 I HN 0.299 nan 8.210 nan 0.000 0.409 112 I N 0.314 120.740 120.570 -0.240 0.000 2.208 112 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 112 I C 2.617 178.554 176.117 -0.300 0.000 1.097 112 I CA 1.598 62.698 61.300 -0.334 0.000 1.363 112 I CB -0.368 37.286 38.000 -0.577 0.000 1.051 112 I HN 0.325 nan 8.210 nan 0.000 0.413 113 Q N -0.438 119.200 119.800 -0.271 0.000 2.124 113 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 113 Q C 2.393 178.355 176.000 -0.063 0.000 0.977 113 Q CA 1.818 57.537 55.803 -0.140 0.000 0.850 113 Q CB -0.202 28.494 28.738 -0.071 0.000 0.901 113 Q HN 0.404 nan 8.270 nan 0.000 0.429 114 S N -0.059 115.610 115.700 -0.053 0.000 2.345 114 S HA -0.127 4.342 4.470 -0.001 0.000 0.220 114 S C 2.038 176.659 174.600 0.034 0.000 1.031 114 S CA 1.102 59.300 58.200 -0.004 0.000 0.996 114 S CB -0.188 63.014 63.200 0.003 0.000 0.882 114 S HN 0.216 nan 8.310 nan 0.000 0.445 115 V N 2.509 122.438 119.914 0.025 0.000 2.324 115 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 115 V C 2.837 178.991 176.094 0.100 0.000 1.060 115 V CA 1.864 64.222 62.300 0.096 0.000 1.042 115 V CB -1.480 30.335 31.823 -0.013 0.000 0.650 115 V HN 0.614 nan 8.190 nan 0.000 0.450 116 A N 1.345 124.172 122.820 0.012 0.000 1.917 116 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 116 A C 2.386 179.984 177.584 0.024 0.000 1.182 116 A CA 2.369 54.416 52.037 0.017 0.000 0.633 116 A CB -0.534 18.466 19.000 -0.000 0.000 0.819 116 A HN 0.725 nan 8.150 nan 0.000 0.448 117 R N -1.222 119.285 120.500 0.013 0.000 2.093 117 R HA -0.032 4.308 4.340 -0.001 0.000 0.224 117 R C 0.875 177.147 176.300 -0.047 0.000 1.101 117 R CA 1.455 57.550 56.100 -0.008 0.000 0.979 117 R CB -0.539 29.756 30.300 -0.007 0.000 0.877 117 R HN 0.301 nan 8.270 nan 0.000 0.441 118 D N 0.031 120.398 120.400 -0.055 0.000 2.249 118 D HA -0.029 4.611 4.640 -0.001 0.000 0.205 118 D C -0.080 175.907 176.300 -0.522 0.000 0.962 118 D CA 1.042 54.895 54.000 -0.245 0.000 0.860 118 D CB 0.221 40.906 40.800 -0.191 0.000 0.955 118 D HN 0.273 nan 8.370 nan 0.000 0.505 119 Y N 0.069 120.355 120.300 -0.023 0.000 2.511 119 Y HA 0.233 4.783 4.550 -0.001 0.000 0.356 119 Y C -1.720 174.162 175.900 -0.031 0.000 1.002 119 Y CA -1.582 56.500 58.100 -0.030 0.000 1.127 119 Y CB 1.555 39.990 38.460 -0.042 0.000 1.137 119 Y HN -0.084 nan 8.280 nan 0.000 0.652 120 P HA -0.070 nan 4.420 nan 0.000 0.229 120 P C 0.843 178.162 177.300 0.032 0.000 1.160 120 P CA 1.151 64.269 63.100 0.030 0.000 0.777 120 P CB 0.665 32.366 31.700 0.002 0.000 0.814 121 L N -0.954 120.292 121.223 0.038 0.000 2.607 121 L HA 0.162 4.502 4.340 -0.001 0.000 0.228 121 L C 0.437 177.320 176.870 0.022 0.000 1.123 121 L CA 0.197 55.052 54.840 0.025 0.000 0.890 121 L CB -0.409 41.661 42.059 0.019 0.000 1.103 121 L HN -0.156 nan 8.230 nan 0.000 0.468 122 T N 0.590 115.166 114.554 0.037 0.000 2.806 122 T HA 0.235 4.585 4.350 -0.001 0.000 0.290 122 T C 0.084 174.760 174.700 -0.040 0.000 0.966 122 T CA -0.388 61.713 62.100 0.003 0.000 1.060 122 T CB 1.308 70.189 68.868 0.022 0.000 0.927 122 T HN 0.107 nan 8.240 nan 0.000 0.485 123 E N 2.260 122.414 120.200 -0.077 0.000 2.301 123 E HA 0.356 4.706 4.350 -0.001 0.000 0.275 123 E C -0.407 176.082 176.600 -0.185 0.000 1.030 123 E CA -0.388 55.945 56.400 -0.111 0.000 0.852 123 E CB 1.139 30.770 29.700 -0.115 0.000 1.060 123 E HN 0.504 nan 8.360 nan 0.000 0.401 124 I N 3.296 123.752 120.570 -0.191 0.000 2.354 124 I HA 0.185 4.355 4.170 -0.001 0.000 0.292 124 I C -0.209 175.710 176.117 -0.330 0.000 0.989 124 I CA -0.812 60.333 61.300 -0.258 0.000 1.188 124 I CB 0.895 38.776 38.000 -0.199 0.000 1.342 124 I HN 0.101 nan 8.210 nan 0.000 0.457 125 K N 6.823 126.898 120.400 -0.542 0.000 2.334 125 K HA 0.393 4.713 4.320 -0.001 0.000 0.265 125 K C -0.938 175.397 176.600 -0.442 0.000 1.039 125 K CA -0.800 55.107 56.287 -0.633 0.000 0.920 125 K CB 1.722 33.428 32.500 -1.323 0.000 1.160 125 K HN 0.357 nan 8.250 nan 0.000 0.451 126 L N 4.980 126.057 121.223 -0.243 0.000 2.268 126 L HA 0.269 4.608 4.340 -0.001 0.000 0.289 126 L C -0.862 175.953 176.870 -0.091 0.000 1.064 126 L CA -0.629 54.153 54.840 -0.096 0.000 0.824 126 L CB 0.186 42.256 42.059 0.018 0.000 1.202 126 L HN 0.376 nan 8.230 nan 0.000 0.433 127 L N 3.791 124.971 121.223 -0.071 0.000 2.417 127 L HA 0.328 4.667 4.340 -0.001 0.000 0.268 127 L C 0.778 177.650 176.870 0.003 0.000 1.158 127 L CA 0.435 55.200 54.840 -0.125 0.000 0.819 127 L CB 0.981 43.040 42.059 -0.000 0.000 1.112 127 L HN 0.823 nan 8.230 nan 0.000 0.458 128 S N 2.811 118.376 115.700 -0.225 0.000 2.558 128 S HA 0.233 4.703 4.470 -0.001 0.000 0.288 128 S C 0.250 174.917 174.600 0.112 0.000 1.318 128 S CA -0.680 57.559 58.200 0.066 0.000 1.056 128 S CB -0.203 63.034 63.200 0.062 0.000 0.853 128 S HN 0.368 nan 8.310 nan 0.000 0.505 129 I N 2.489 123.103 120.570 0.072 0.000 2.815 129 I HA -0.004 4.166 4.170 -0.001 0.000 0.291 129 I C 0.617 176.830 176.117 0.159 0.000 1.209 129 I CA -0.029 61.312 61.300 0.067 0.000 1.431 129 I CB 0.037 38.010 38.000 -0.045 0.000 1.351 129 I HN 0.530 nan 8.210 nan 0.000 0.585 130 L N 7.540 128.813 121.223 0.084 0.000 2.453 130 L HA 0.347 4.686 4.340 -0.001 0.000 0.261 130 L C -1.964 174.898 176.870 -0.013 0.000 1.179 130 L CA -1.756 53.100 54.840 0.026 0.000 0.813 130 L CB 0.085 42.101 42.059 -0.071 0.000 1.110 130 L HN 0.375 nan 8.230 nan 0.000 0.466 131 P HA 0.148 nan 4.420 nan 0.000 0.274 131 P C -0.801 176.382 177.300 -0.195 0.000 1.246 131 P CA -0.224 62.668 63.100 -0.347 0.000 0.795 131 P CB 1.107 32.290 31.700 -0.861 0.000 1.006 132 V N -2.028 117.812 119.914 -0.124 0.000 3.103 132 V HA 0.611 4.730 4.120 -0.001 0.000 0.318 132 V C -0.160 175.860 176.094 -0.124 0.000 1.114 132 V CA -1.037 61.184 62.300 -0.131 0.000 1.020 132 V CB 1.737 33.508 31.823 -0.086 0.000 1.085 132 V HN 0.510 nan 8.190 nan 0.000 0.446 133 N N 0.645 119.256 118.700 -0.148 0.000 2.444 133 N HA 0.313 5.053 4.740 -0.001 0.000 0.262 133 N C 0.285 175.837 175.510 0.071 0.000 0.974 133 N CA -0.201 52.806 53.050 -0.072 0.000 0.933 133 N CB 1.874 40.249 38.487 -0.186 0.000 1.137 133 N HN 0.859 nan 8.380 nan 0.000 0.498 134 E N 1.588 121.834 120.200 0.076 0.000 2.502 134 E HA 0.063 4.412 4.350 -0.001 0.000 0.194 134 E C -0.008 176.651 176.600 0.098 0.000 1.062 134 E CA 0.078 56.523 56.400 0.075 0.000 0.867 134 E CB 0.435 30.157 29.700 0.037 0.000 0.888 134 E HN 0.400 nan 8.360 nan 0.000 0.510 135 R N 1.041 121.632 120.500 0.151 0.000 2.698 135 R HA -0.048 4.292 4.340 -0.001 0.000 0.266 135 R C 1.193 177.509 176.300 0.027 0.000 1.026 135 R CA -0.101 56.043 56.100 0.073 0.000 1.102 135 R CB 0.364 30.689 30.300 0.042 0.000 0.978 135 R HN -0.013 nan 8.270 nan 0.000 0.436 136 E N 2.522 122.708 120.200 -0.024 0.000 2.160 136 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 136 E C 1.342 177.902 176.600 -0.066 0.000 0.991 136 E CA 2.008 58.392 56.400 -0.025 0.000 0.810 136 E CB 0.054 29.737 29.700 -0.028 0.000 0.742 136 E HN 0.706 nan 8.360 nan 0.000 0.466 137 E N -1.201 118.886 120.200 -0.189 0.000 2.267 137 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 137 E C 0.719 177.158 176.600 -0.268 0.000 0.998 137 E CA 1.083 57.307 56.400 -0.293 0.000 0.830 137 E CB -0.400 29.017 29.700 -0.472 0.000 0.751 137 E HN 0.403 nan 8.360 nan 0.000 0.491 138 Y N 0.532 120.838 120.300 0.011 0.000 2.485 138 Y HA 0.221 4.770 4.550 -0.001 0.000 0.260 138 Y C 1.892 177.809 175.900 0.029 0.000 1.173 138 Y CA -0.388 57.722 58.100 0.016 0.000 1.252 138 Y CB 0.327 38.791 38.460 0.006 0.000 1.123 138 Y HN -0.018 nan 8.280 nan 0.000 0.524 139 Q N 0.363 120.249 119.800 0.143 0.000 2.226 139 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 139 Q C 1.896 177.981 176.000 0.141 0.000 0.975 139 Q CA 1.107 56.986 55.803 0.127 0.000 0.866 139 Q CB 0.116 28.908 28.738 0.089 0.000 0.915 139 Q HN 0.515 nan 8.270 nan 0.000 0.440 140 Q N 0.255 120.125 119.800 0.116 0.000 2.045 140 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 140 Q C 1.783 177.842 176.000 0.098 0.000 0.991 140 Q CA 2.296 58.156 55.803 0.094 0.000 0.851 140 Q CB -0.385 28.396 28.738 0.073 0.000 0.911 140 Q HN 0.352 nan 8.270 nan 0.000 0.418 141 A N -1.211 121.678 122.820 0.116 0.000 1.898 141 A HA -0.010 4.310 4.320 -0.001 0.000 0.214 141 A C 2.223 179.860 177.584 0.089 0.000 1.183 141 A CA 1.234 53.331 52.037 0.100 0.000 0.622 141 A CB -0.440 18.630 19.000 0.117 0.000 0.824 141 A HN 0.256 nan 8.150 nan 0.000 0.444 142 V N -1.894 118.084 119.914 0.106 0.000 2.379 142 V HA -0.071 4.049 4.120 -0.001 0.000 0.245 142 V C 1.530 177.714 176.094 0.151 0.000 1.044 142 V CA 1.616 63.963 62.300 0.079 0.000 1.036 142 V CB -1.129 30.731 31.823 0.062 0.000 0.664 142 V HN 0.642 nan 8.190 nan 0.000 0.453 143 Y N 0.060 120.365 120.300 0.008 0.000 2.887 143 Y HA -0.415 4.135 4.550 -0.000 0.000 0.467 143 Y C 1.335 177.229 175.900 -0.010 0.000 1.191 143 Y CA 1.563 59.664 58.100 0.002 0.000 2.539 143 Y CB -1.334 37.125 38.460 -0.001 0.000 1.225 143 Y HN 0.217 nan 8.280 nan 0.000 0.630 144 I N 0.837 121.099 120.570 -0.513 0.000 3.564 144 I HA 0.219 4.389 4.170 -0.001 0.000 0.294 144 I C 0.798 176.794 176.117 -0.202 0.000 1.289 144 I CA 0.341 61.378 61.300 -0.438 0.000 1.325 144 I CB -0.442 37.204 38.000 -0.591 0.000 1.039 144 I HN 0.278 nan 8.210 nan 0.000 0.474 145 R N 2.395 122.824 120.500 -0.117 0.000 2.590 145 R HA 0.304 4.644 4.340 -0.001 0.000 0.274 145 R C 0.195 176.444 176.300 -0.085 0.000 1.061 145 R CA 0.329 56.362 56.100 -0.113 0.000 1.081 145 R CB 0.650 30.896 30.300 -0.090 0.000 0.984 145 R HN 0.537 nan 8.270 nan 0.000 0.448 146 S N 0.732 116.380 115.700 -0.087 0.000 2.569 146 S HA 0.272 4.742 4.470 -0.001 0.000 0.280 146 S C 0.299 174.889 174.600 -0.015 0.000 1.111 146 S CA -1.125 57.050 58.200 -0.042 0.000 0.887 146 S CB 1.750 64.926 63.200 -0.039 0.000 1.095 146 S HN 0.528 nan 8.310 nan 0.000 0.476 147 N N 1.104 119.828 118.700 0.040 0.000 2.309 147 N HA -0.083 4.657 4.740 -0.001 0.000 0.182 147 N C 1.073 176.617 175.510 0.056 0.000 1.018 147 N CA 1.146 54.272 53.050 0.127 0.000 0.876 147 N CB -0.328 38.291 38.487 0.220 0.000 0.972 147 N HN 0.663 nan 8.380 nan 0.000 0.434 148 E N 1.196 121.407 120.200 0.019 0.000 2.051 148 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 148 E C 1.899 178.489 176.600 -0.016 0.000 0.991 148 E CA 1.026 57.423 56.400 -0.004 0.000 0.799 148 E CB -0.128 29.573 29.700 0.002 0.000 0.748 148 E HN 0.315 nan 8.360 nan 0.000 0.449 149 K N 0.125 120.507 120.400 -0.030 0.000 2.057 149 K HA -0.043 4.277 4.320 -0.001 0.000 0.206 149 K C 2.017 178.565 176.600 -0.086 0.000 1.050 149 K CA 0.971 57.236 56.287 -0.037 0.000 0.935 149 K CB -0.153 32.277 32.500 -0.118 0.000 0.715 149 K HN 0.057 nan 8.250 nan 0.000 0.439 150 I N 1.074 121.566 120.570 -0.130 0.000 2.208 150 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 150 I C 2.414 178.452 176.117 -0.132 0.000 1.097 150 I CA 1.431 62.656 61.300 -0.126 0.000 1.363 150 I CB -0.228 37.779 38.000 0.011 0.000 1.051 150 I HN 0.311 nan 8.210 nan 0.000 0.413 151 Q N 0.288 119.964 119.800 -0.207 0.000 2.119 151 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 151 Q C 1.991 177.913 176.000 -0.129 0.000 0.972 151 Q CA 1.185 56.799 55.803 -0.315 0.000 0.847 151 Q CB -0.122 28.400 28.738 -0.359 0.000 0.903 151 Q HN 0.513 nan 8.270 nan 0.000 0.433 152 N N -0.163 118.527 118.700 -0.016 0.000 2.142 152 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 152 N C 1.237 176.809 175.510 0.103 0.000 1.023 152 N CA 1.031 54.111 53.050 0.050 0.000 0.852 152 N CB -0.275 38.280 38.487 0.113 0.000 0.998 152 N HN 0.325 nan 8.380 nan 0.000 0.424 153 W N 2.093 123.300 121.300 -0.154 0.000 2.363 153 W HA 0.034 4.693 4.660 -0.001 0.000 0.296 153 W C 1.995 178.327 176.519 -0.312 0.000 1.212 153 W CA 0.430 57.659 57.345 -0.194 0.000 1.260 153 W CB -0.868 28.446 29.460 -0.243 0.000 1.131 153 W HN 0.108 nan 8.180 nan 0.000 0.530 154 N N 0.009 118.649 118.700 -0.100 0.000 2.223 154 N HA -0.182 4.558 4.740 -0.001 0.000 0.185 154 N C 1.622 177.017 175.510 -0.191 0.000 1.016 154 N CA 1.511 54.485 53.050 -0.126 0.000 0.863 154 N CB -0.781 37.692 38.487 -0.024 0.000 0.983 154 N HN 0.174 nan 8.380 nan 0.000 0.429 155 Q N 1.131 120.839 119.800 -0.154 0.000 2.084 155 Q HA 0.041 4.380 4.340 -0.001 0.000 0.202 155 Q C 1.800 177.699 176.000 -0.168 0.000 0.978 155 Q CA 1.839 57.534 55.803 -0.180 0.000 0.844 155 Q CB -0.554 28.116 28.738 -0.115 0.000 0.898 155 Q HN 0.332 nan 8.270 nan 0.000 0.426 156 A N -0.817 121.948 122.820 -0.092 0.000 1.930 156 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 156 A C 1.836 179.441 177.584 0.036 0.000 1.175 156 A CA 1.370 53.376 52.037 -0.051 0.000 0.627 156 A CB -0.904 18.047 19.000 -0.083 0.000 0.815 156 A HN 0.491 nan 8.150 nan 0.000 0.443 157 Y N -0.072 120.128 120.300 -0.167 0.000 2.181 157 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 157 Y C 2.639 178.346 175.900 -0.322 0.000 1.146 157 Y CA 1.256 59.281 58.100 -0.126 0.000 1.164 157 Y CB -0.946 37.570 38.460 0.094 0.000 0.982 157 Y HN 0.532 nan 8.280 nan 0.000 0.515 158 Q N 0.276 119.714 119.800 -0.603 0.000 2.096 158 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 158 Q C 1.857 177.694 176.000 -0.272 0.000 0.982 158 Q CA 1.947 57.285 55.803 -0.775 0.000 0.850 158 Q CB -0.042 28.142 28.738 -0.923 0.000 0.901 158 Q HN 0.567 nan 8.270 nan 0.000 0.422 159 E N 0.030 120.116 120.200 -0.189 0.000 2.072 159 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 159 E C 2.016 178.581 176.600 -0.058 0.000 0.985 159 E CA 0.910 57.247 56.400 -0.105 0.000 0.801 159 E CB -0.077 29.567 29.700 -0.093 0.000 0.750 159 E HN 0.267 nan 8.360 nan 0.000 0.452 160 L N 1.148 122.346 121.223 -0.040 0.000 2.046 160 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 160 L C 2.237 179.161 176.870 0.090 0.000 1.077 160 L CA 2.000 56.851 54.840 0.019 0.000 0.747 160 L CB -0.640 41.404 42.059 -0.026 0.000 0.896 160 L HN 0.030 nan 8.230 nan 0.000 0.432 161 A N -1.324 121.528 122.820 0.054 0.000 1.940 161 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 161 A C 2.336 179.972 177.584 0.087 0.000 1.176 161 A CA 2.026 54.123 52.037 0.100 0.000 0.631 161 A CB -1.015 18.064 19.000 0.132 0.000 0.814 161 A HN 0.548 nan 8.150 nan 0.000 0.446 162 S N -0.615 115.100 115.700 0.025 0.000 2.507 162 S HA 0.114 4.583 4.470 -0.001 0.000 0.235 162 S C 1.710 176.277 174.600 -0.055 0.000 0.988 162 S CA 0.804 58.999 58.200 -0.009 0.000 0.944 162 S CB -0.182 62.998 63.200 -0.033 0.000 0.762 162 S HN 0.782 nan 8.310 nan 0.000 0.526 163 A N -0.520 122.251 122.820 -0.082 0.000 2.308 163 A HA 0.468 4.788 4.320 -0.001 0.000 0.217 163 A C 0.119 177.317 177.584 -0.644 0.000 1.216 163 A CA 0.039 51.886 52.037 -0.316 0.000 0.864 163 A CB 0.106 18.898 19.000 -0.347 0.000 0.902 163 A HN 0.413 nan 8.150 nan 0.000 0.499 167 V N 1.875 121.810 119.914 0.034 0.000 2.398 167 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 167 V C -0.427 175.679 176.094 0.020 0.000 1.026 167 V CA -0.391 61.907 62.300 -0.004 0.000 0.868 167 V CB 1.662 33.496 31.823 0.019 0.000 0.982 167 V HN 0.121 nan 8.190 nan 0.000 0.443 168 E N 3.692 123.879 120.200 -0.022 0.000 2.158 168 E HA 0.404 4.753 4.350 -0.001 0.000 0.271 168 E C -1.306 175.313 176.600 0.031 0.000 0.911 168 E CA -0.750 55.666 56.400 0.027 0.000 0.767 168 E CB 1.361 31.073 29.700 0.020 0.000 1.120 168 E HN 0.522 nan 8.360 nan 0.000 0.405 169 F N 4.745 124.675 119.950 -0.033 0.000 2.495 169 F HA 0.237 4.763 4.527 -0.000 0.000 0.365 169 F C -0.837 174.916 175.800 -0.079 0.000 1.090 169 F CA -0.209 57.773 58.000 -0.031 0.000 1.235 169 F CB 0.805 39.820 39.000 0.026 0.000 1.119 169 F HN 0.177 nan 8.300 nan 0.000 0.562 170 V N 8.597 128.005 119.914 -0.843 0.000 2.304 170 V HA 0.286 4.406 4.120 -0.001 0.000 0.278 170 V C -2.183 173.390 176.094 -0.869 0.000 1.018 170 V CA -1.543 60.249 62.300 -0.847 0.000 0.814 170 V CB 1.085 32.381 31.823 -0.879 0.000 1.021 170 V HN 0.605 nan 8.190 nan 0.000 0.440 171 P HA 0.148 nan 4.420 nan 0.000 0.266 171 P C 0.541 177.804 177.300 -0.061 0.000 1.586 171 P CA 0.059 62.999 63.100 -0.266 0.000 1.088 171 P CB 1.297 33.035 31.700 0.063 0.000 1.584 172 V N 0.194 120.074 119.914 -0.058 0.000 3.661 172 V HA 0.091 4.211 4.120 -0.001 0.000 0.271 172 V C 1.872 178.030 176.094 0.107 0.000 1.315 172 V CA 0.124 62.448 62.300 0.040 0.000 1.072 172 V CB -1.507 30.329 31.823 0.022 0.000 0.830 172 V HN 0.136 nan 8.190 nan 0.000 0.443 173 F N 2.843 122.790 119.950 -0.005 0.000 2.063 173 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 173 F C 2.039 177.860 175.800 0.035 0.000 1.109 173 F CA 2.551 60.561 58.000 0.016 0.000 1.212 173 F CB -0.151 38.868 39.000 0.033 0.000 0.973 173 F HN 0.190 nan 8.300 nan 0.000 0.480 174 D N -0.455 120.151 120.400 0.343 0.000 2.264 174 D HA -0.141 4.499 4.640 -0.001 0.000 0.208 174 D C 2.270 178.629 176.300 0.098 0.000 0.966 174 D CA 1.103 55.241 54.000 0.229 0.000 0.864 174 D CB -0.711 40.228 40.800 0.232 0.000 0.933 174 D HN 0.360 nan 8.370 nan 0.000 0.499 175 C N 0.016 119.368 119.300 0.087 0.000 2.456 175 C HA 0.056 4.516 4.460 -0.001 0.000 0.279 175 C C 2.325 177.374 174.990 0.097 0.000 1.427 175 C CA 0.148 59.216 59.018 0.084 0.000 1.778 175 C CB -0.796 26.991 27.740 0.078 0.000 1.842 175 C HN 0.337 nan 8.230 nan 0.000 0.531 176 L N 0.357 121.592 121.223 0.020 0.000 2.766 176 L HA 0.115 4.455 4.340 -0.001 0.000 0.242 176 L C 1.047 177.906 176.870 -0.018 0.000 1.136 176 L CA 0.175 55.064 54.840 0.082 0.000 0.933 176 L CB -0.318 41.706 42.059 -0.059 0.000 1.241 176 L HN 0.340 nan 8.230 nan 0.000 0.522 177 T N -2.880 111.606 114.554 -0.114 0.000 2.922 177 T HA 0.389 4.739 4.350 -0.001 0.000 0.285 177 T C -0.172 174.467 174.700 -0.100 0.000 1.005 177 T CA -0.912 61.095 62.100 -0.155 0.000 1.061 177 T CB 1.876 70.654 68.868 -0.150 0.000 1.007 177 T HN 0.081 nan 8.240 nan 0.000 0.502 178 D N 0.653 120.987 120.400 -0.109 0.000 2.478 178 D HA 0.095 4.734 4.640 -0.001 0.000 0.274 178 D C 1.536 177.810 176.300 -0.042 0.000 1.234 178 D CA -0.690 53.254 54.000 -0.092 0.000 1.069 178 D CB 0.285 41.024 40.800 -0.102 0.000 1.113 178 D HN 0.715 nan 8.370 nan 0.000 0.571 179 Q N -1.225 118.556 119.800 -0.032 0.000 2.291 179 Q HA -0.058 4.282 4.340 -0.001 0.000 0.205 179 Q C 1.370 177.371 176.000 0.002 0.000 0.970 179 Q CA 1.479 57.277 55.803 -0.009 0.000 0.876 179 Q CB -0.319 28.414 28.738 -0.009 0.000 0.935 179 Q HN 0.437 nan 8.270 nan 0.000 0.455 180 A N 0.591 123.409 122.820 -0.003 0.000 2.251 180 A HA 0.449 4.769 4.320 -0.001 0.000 0.209 180 A C 1.566 179.162 177.584 0.020 0.000 1.187 180 A CA 0.402 52.444 52.037 0.008 0.000 0.823 180 A CB -0.393 18.610 19.000 0.004 0.000 0.846 180 A HN 0.716 nan 8.150 nan 0.000 0.486 181 G N -1.169 107.642 108.800 0.019 0.000 2.148 181 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 181 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 181 G C 0.004 174.908 174.900 0.006 0.000 0.981 181 G CA 0.360 45.488 45.100 0.047 0.000 0.670 181 G HN 0.486 nan 8.290 nan 0.000 0.528 182 Q N -0.693 119.085 119.800 -0.037 0.000 2.227 182 Q HA 0.593 4.933 4.340 -0.001 0.000 0.245 182 Q C 0.555 176.469 176.000 -0.144 0.000 0.926 182 Q CA -1.198 54.564 55.803 -0.069 0.000 0.895 182 Q CB 1.475 30.194 28.738 -0.033 0.000 1.230 182 Q HN 0.474 nan 8.270 nan 0.000 0.450 183 L N 1.895 123.009 121.223 -0.182 0.000 2.628 183 L HA -0.056 4.283 4.340 -0.001 0.000 0.274 183 L C 0.006 176.775 176.870 -0.168 0.000 1.209 183 L CA 0.746 55.470 54.840 -0.193 0.000 0.930 183 L CB 0.063 41.996 42.059 -0.209 0.000 1.183 183 L HN 0.345 nan 8.230 nan 0.000 0.492 184 K N 4.989 125.273 120.400 -0.193 0.000 2.489 184 K HA -0.068 4.251 4.320 -0.001 0.000 0.278 184 K C 1.130 177.599 176.600 -0.218 0.000 1.000 184 K CA -0.033 56.077 56.287 -0.295 0.000 1.012 184 K CB 0.544 32.619 32.500 -0.709 0.000 0.903 184 K HN 0.570 nan 8.250 nan 0.000 0.485 185 K N 4.437 124.752 120.400 -0.141 0.000 2.074 185 K HA -0.245 4.075 4.320 -0.001 0.000 0.209 185 K C 1.378 177.947 176.600 -0.052 0.000 1.048 185 K CA 2.278 58.538 56.287 -0.045 0.000 0.926 185 K CB 0.073 32.597 32.500 0.040 0.000 0.713 185 K HN 0.767 nan 8.250 nan 0.000 0.444 186 E N -1.000 119.131 120.200 -0.114 0.000 2.204 186 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 186 E C 1.155 177.811 176.600 0.094 0.000 0.990 186 E CA 0.956 57.330 56.400 -0.044 0.000 0.821 186 E CB -0.389 29.258 29.700 -0.088 0.000 0.750 186 E HN 0.315 nan 8.360 nan 0.000 0.477 187 Y N 1.080 121.323 120.300 -0.094 0.000 2.490 187 Y HA 0.263 4.813 4.550 -0.001 0.000 0.281 187 Y C 0.707 176.503 175.900 -0.173 0.000 1.174 187 Y CA -0.005 58.014 58.100 -0.134 0.000 1.295 187 Y CB 0.244 38.610 38.460 -0.156 0.000 1.062 187 Y HN -0.036 nan 8.280 nan 0.000 0.522 188 T N -1.041 113.502 114.554 -0.018 0.000 2.907 188 T HA 0.367 4.717 4.350 -0.001 0.000 0.292 188 T C 1.120 175.780 174.700 -0.068 0.000 1.043 188 T CA 0.062 62.093 62.100 -0.114 0.000 1.003 188 T CB 1.481 70.188 68.868 -0.270 0.000 1.084 188 T HN 0.221 nan 8.240 nan 0.000 0.483 189 T N -0.143 114.387 114.554 -0.040 0.000 2.953 189 T HA 0.109 4.458 4.350 -0.001 0.000 0.247 189 T C 0.852 175.589 174.700 0.061 0.000 1.029 189 T CA 1.086 63.200 62.100 0.023 0.000 1.144 189 T CB -0.095 68.793 68.868 0.034 0.000 0.870 189 T HN 0.673 nan 8.240 nan 0.000 0.446 190 D N -0.279 120.133 120.400 0.019 0.000 2.556 190 D HA 0.350 4.990 4.640 -0.001 0.000 0.237 190 D C 1.411 177.670 176.300 -0.068 0.000 1.296 190 D CA 0.254 54.319 54.000 0.109 0.000 0.807 190 D CB -0.066 40.831 40.800 0.162 0.000 1.084 190 D HN 0.619 nan 8.370 nan 0.000 0.510 191 G N 0.291 108.761 108.800 -0.549 0.000 2.213 191 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.236 191 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.236 191 G C 0.479 175.178 174.900 -0.334 0.000 0.991 191 G CA 0.493 45.152 45.100 -0.735 0.000 0.629 191 G HN 0.442 nan 8.290 nan 0.000 0.517 192 L N -0.423 120.662 121.223 -0.230 0.000 2.664 192 L HA 0.592 4.931 4.340 -0.001 0.000 0.198 192 L C 0.992 177.678 176.870 -0.307 0.000 1.057 192 L CA 0.581 55.264 54.840 -0.261 0.000 0.871 192 L CB -0.016 41.870 42.059 -0.288 0.000 1.364 192 L HN 0.267 nan 8.230 nan 0.000 0.483 193 H N 0.492 119.513 119.070 -0.081 0.000 2.607 193 H HA 0.492 5.047 4.556 -0.000 0.000 0.367 193 H C -0.568 174.665 175.328 -0.158 0.000 1.181 193 H CA -0.183 55.827 56.048 -0.064 0.000 1.402 193 H CB 0.591 30.380 29.762 0.046 0.000 1.474 193 H HN 0.111 nan 8.280 nan 0.000 0.596 194 L N 1.723 122.857 121.223 -0.149 0.000 2.334 194 L HA 0.250 4.590 4.340 -0.001 0.000 0.277 194 L C 0.622 177.383 176.870 -0.181 0.000 1.075 194 L CA -0.742 53.880 54.840 -0.365 0.000 0.804 194 L CB 1.235 42.701 42.059 -0.989 0.000 1.174 194 L HN 0.719 nan 8.230 nan 0.000 0.438 195 S N 1.909 117.544 115.700 -0.108 0.000 2.634 195 S HA 0.248 4.717 4.470 -0.001 0.000 0.261 195 S C 1.262 175.881 174.600 0.030 0.000 1.271 195 S CA -0.782 57.415 58.200 -0.006 0.000 0.985 195 S CB 1.025 64.235 63.200 0.015 0.000 0.968 195 S HN 0.448 nan 8.310 nan 0.000 0.568 196 I N 0.986 121.597 120.570 0.069 0.000 2.286 196 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 196 I C 2.860 178.979 176.117 0.003 0.000 1.115 196 I CA 1.605 62.948 61.300 0.072 0.000 1.392 196 I CB -2.296 35.720 38.000 0.026 0.000 1.065 196 I HN 0.862 nan 8.210 nan 0.000 0.418 197 A N 0.944 123.766 122.820 0.003 0.000 1.940 197 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 197 A C 2.511 179.970 177.584 -0.208 0.000 1.176 197 A CA 1.976 54.009 52.037 -0.006 0.000 0.631 197 A CB -1.289 17.791 19.000 0.134 0.000 0.814 197 A HN 0.432 nan 8.150 nan 0.000 0.446 198 G N -1.983 106.677 108.800 -0.233 0.000 2.402 198 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 198 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 198 G C 1.500 176.085 174.900 -0.524 0.000 1.162 198 G CA 1.062 45.834 45.100 -0.546 0.000 0.777 198 G HN 0.588 nan 8.290 nan 0.000 0.539 199 Y N 0.336 120.422 120.300 -0.356 0.000 2.224 199 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 199 Y C 3.098 178.781 175.900 -0.362 0.000 1.146 199 Y CA 1.560 59.389 58.100 -0.451 0.000 1.182 199 Y CB 0.026 38.193 38.460 -0.488 0.000 0.983 199 Y HN 0.252 nan 8.280 nan 0.000 0.524 200 Q N 0.146 119.866 119.800 -0.133 0.000 2.079 200 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 200 Q C 2.358 178.259 176.000 -0.164 0.000 0.974 200 Q CA 1.332 57.053 55.803 -0.137 0.000 0.840 200 Q CB -0.196 28.482 28.738 -0.099 0.000 0.898 200 Q HN 0.478 nan 8.270 nan 0.000 0.430 201 A N 0.747 123.387 122.820 -0.301 0.000 1.898 201 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 201 A C 1.971 179.448 177.584 -0.178 0.000 1.181 201 A CA 1.193 53.044 52.037 -0.311 0.000 0.620 201 A CB -0.706 17.852 19.000 -0.738 0.000 0.819 201 A HN 0.482 nan 8.150 nan 0.000 0.442 202 L N 0.205 121.308 121.223 -0.201 0.000 2.042 202 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 202 L C 2.470 179.428 176.870 0.147 0.000 1.076 202 L CA 2.659 57.482 54.840 -0.028 0.000 0.749 202 L CB -0.751 41.267 42.059 -0.069 0.000 0.893 202 L HN 0.294 nan 8.230 nan 0.000 0.432 203 S N -0.452 115.303 115.700 0.092 0.000 2.368 203 S HA -0.244 4.226 4.470 -0.001 0.000 0.225 203 S C 1.959 176.693 174.600 0.224 0.000 1.030 203 S CA 1.628 59.882 58.200 0.090 0.000 0.999 203 S CB -0.382 62.575 63.200 -0.406 0.000 0.844 203 S HN 0.492 nan 8.310 nan 0.000 0.459 204 K N 1.091 121.555 120.400 0.107 0.000 2.057 204 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 204 K C 2.365 179.077 176.600 0.187 0.000 1.049 204 K CA 1.450 57.816 56.287 0.131 0.000 0.931 204 K CB -0.323 32.215 32.500 0.062 0.000 0.714 204 K HN 0.259 nan 8.250 nan 0.000 0.440 205 S N 0.416 116.224 115.700 0.179 0.000 2.402 205 S HA -0.023 4.446 4.470 -0.001 0.000 0.229 205 S C 1.761 176.570 174.600 0.348 0.000 1.021 205 S CA 0.791 59.123 58.200 0.219 0.000 0.974 205 S CB -0.079 63.218 63.200 0.162 0.000 0.800 205 S HN 0.350 nan 8.310 nan 0.000 0.484 206 L N 0.423 121.885 121.223 0.397 0.000 2.375 206 L HA 0.130 4.469 4.340 -0.001 0.000 0.215 206 L C 2.444 179.598 176.870 0.472 0.000 1.108 206 L CA 0.476 55.612 54.840 0.493 0.000 0.830 206 L CB -0.286 42.060 42.059 0.479 0.000 0.959 206 L HN 0.213 nan 8.230 nan 0.000 0.457 207 K N 0.347 121.005 120.400 0.430 0.000 2.089 207 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 207 K C 1.422 178.199 176.600 0.295 0.000 1.048 207 K CA 1.747 58.277 56.287 0.406 0.000 0.926 207 K CB -0.119 32.604 32.500 0.373 0.000 0.714 207 K HN 0.241 nan 8.250 nan 0.000 0.448 208 D N -0.692 119.812 120.400 0.174 0.000 2.310 208 D HA -0.112 4.528 4.640 -0.001 0.000 0.212 208 D C 1.280 177.497 176.300 -0.137 0.000 0.965 208 D CA 1.072 55.056 54.000 -0.026 0.000 0.879 208 D CB 0.014 40.700 40.800 -0.190 0.000 0.921 208 D HN 0.316 nan 8.370 nan 0.000 0.510 209 Y N -0.374 120.004 120.300 0.130 0.000 2.510 209 Y HA 0.219 4.768 4.550 -0.001 0.000 0.273 209 Y C 2.161 178.151 175.900 0.151 0.000 1.119 209 Y CA 0.065 58.240 58.100 0.125 0.000 1.286 209 Y CB 0.260 38.826 38.460 0.178 0.000 1.061 209 Y HN -0.082 nan 8.280 nan 0.000 0.542 210 L N -1.611 119.700 121.223 0.148 0.000 2.168 210 L HA 0.001 4.341 4.340 -0.001 0.000 0.203 210 L C -0.180 176.412 176.870 -0.464 0.000 1.078 210 L CA 0.722 55.393 54.840 -0.282 0.000 0.780 210 L CB 0.129 41.636 42.059 -0.921 0.000 0.939 210 L HN 0.101 nan 8.230 nan 0.000 0.451 211 Y N 0.000 120.324 120.300 0.040 0.000 2.660 211 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 211 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 211 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758