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 3knj_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 N N 0.174 118.850 118.700 -0.040 0.000 3.278 3 N HA 0.638 5.378 4.740 0.000 0.000 0.307 3 N C -1.041 174.424 175.510 -0.076 0.000 1.551 3 N CA -0.330 52.685 53.050 -0.058 0.000 0.794 3 N CB 1.060 39.513 38.487 -0.056 0.000 1.770 3 N HN 0.373 nan 8.380 nan 0.000 0.612 4 K N -0.805 119.526 120.400 -0.114 0.000 4.967 4 K HA -0.069 4.251 4.320 0.000 0.000 0.754 4 K C -0.618 175.872 176.600 -0.184 0.000 2.286 4 K CA -0.029 56.158 56.287 -0.167 0.000 1.773 4 K CB -0.911 31.513 32.500 -0.126 0.000 3.115 4 K HN 0.648 nan 8.250 nan 0.000 0.182 5 I N -0.255 120.158 120.570 -0.263 0.000 3.381 5 I HA 0.159 4.329 4.170 0.000 0.000 0.275 5 I C 0.784 176.790 176.117 -0.185 0.000 1.252 5 I CA 0.124 61.284 61.300 -0.233 0.000 1.292 5 I CB 0.157 37.944 38.000 -0.355 0.000 1.396 5 I HN 0.582 nan 8.210 nan 0.000 0.637 6 H N 3.708 122.630 119.070 -0.248 0.000 2.724 6 H HA 0.350 4.906 4.556 0.000 0.000 0.278 6 H C -1.823 173.334 175.328 -0.284 0.000 1.159 6 H CA -2.182 53.671 56.048 -0.324 0.000 1.254 6 H CB 0.738 30.367 29.762 -0.223 0.000 1.412 6 H HN 0.476 nan 8.280 nan 0.000 0.488 7 P HA -0.279 nan 4.420 nan 0.000 0.222 7 P C 0.790 178.158 177.300 0.114 0.000 1.139 7 P CA 1.027 64.107 63.100 -0.033 0.000 0.794 7 P CB 0.266 31.901 31.700 -0.107 0.000 0.750 8 I N -0.503 120.189 120.570 0.203 0.000 2.834 8 I HA 0.041 4.211 4.170 0.000 0.000 0.239 8 I C 2.791 178.867 176.117 -0.067 0.000 1.073 8 I CA 1.467 62.812 61.300 0.075 0.000 1.459 8 I CB -2.131 35.906 38.000 0.060 0.000 1.288 8 I HN -0.006 nan 8.210 nan 0.000 0.455 9 G N 0.780 109.480 108.800 -0.167 0.000 2.517 9 G HA2 -0.332 3.628 3.960 0.000 0.000 0.222 9 G HA3 -0.332 3.628 3.960 0.000 0.000 0.222 9 G C 1.612 176.490 174.900 -0.037 0.000 1.109 9 G CA 0.537 45.531 45.100 -0.177 0.000 0.746 9 G HN 0.281 nan 8.290 nan 0.000 0.576 10 F N 0.988 120.857 119.950 -0.135 0.000 2.502 10 F HA 0.160 4.687 4.527 0.000 0.000 0.298 10 F C 2.365 178.112 175.800 -0.088 0.000 1.111 10 F CA 0.599 58.536 58.000 -0.105 0.000 1.445 10 F CB 0.227 39.164 39.000 -0.105 0.000 1.081 10 F HN -0.031 nan 8.300 nan 0.000 0.558 11 R N -0.780 119.634 120.500 -0.142 0.000 2.121 11 R HA 0.094 4.434 4.340 0.000 0.000 0.206 11 R C 1.990 178.173 176.300 -0.195 0.000 1.094 11 R CA 0.206 56.183 56.100 -0.206 0.000 1.055 11 R CB -1.367 28.872 30.300 -0.102 0.000 0.964 11 R HN 0.166 nan 8.270 nan 0.000 0.473 12 L N 0.539 121.613 121.223 -0.248 0.000 2.645 12 L HA -0.363 3.977 4.340 0.000 0.000 0.241 12 L C 2.033 178.715 176.870 -0.313 0.000 2.000 12 L CA 2.723 57.284 54.840 -0.464 0.000 0.772 12 L CB -1.893 39.797 42.059 -0.615 0.000 1.505 12 L HN 0.437 nan 8.230 nan 0.000 0.393 13 G N -0.531 108.177 108.800 -0.153 0.000 2.631 13 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 13 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 13 G C 1.251 176.230 174.900 0.131 0.000 1.214 13 G CA 1.423 46.623 45.100 0.167 0.000 0.785 13 G HN 0.527 nan 8.290 nan 0.000 0.596 14 I N -1.256 119.318 120.570 0.007 0.000 4.062 14 I HA 0.162 4.332 4.170 0.000 0.000 0.202 14 I C 2.394 178.507 176.117 -0.006 0.000 1.549 14 I CA 0.481 61.781 61.300 0.000 0.000 0.826 14 I CB 0.178 38.147 38.000 -0.051 0.000 1.835 14 I HN 0.359 nan 8.210 nan 0.000 0.851 15 T N 0.747 115.289 114.554 -0.020 0.000 1.861 15 T HA -0.373 3.977 4.350 0.000 0.000 0.138 15 T C 0.663 175.366 174.700 0.005 0.000 1.819 15 T CA 2.110 64.204 62.100 -0.009 0.000 0.868 15 T CB -0.928 67.925 68.868 -0.025 0.000 0.774 15 T HN 0.554 nan 8.240 nan 0.000 0.416 16 R N 3.575 124.062 120.500 -0.022 0.000 2.522 16 R HA 0.156 4.496 4.340 0.000 0.000 0.284 16 R C -0.699 175.601 176.300 0.001 0.000 1.032 16 R CA 0.094 56.182 56.100 -0.021 0.000 1.049 16 R CB -0.028 30.235 30.300 -0.061 0.000 0.956 16 R HN 0.348 nan 8.270 nan 0.000 0.422 17 D N 3.269 123.705 120.400 0.060 0.000 2.225 17 D HA 0.123 4.763 4.640 0.000 0.000 0.249 17 D C -0.132 176.277 176.300 0.181 0.000 1.052 17 D CA -0.275 53.830 54.000 0.175 0.000 0.909 17 D CB 0.528 41.423 40.800 0.158 0.000 1.186 17 D HN 0.419 nan 8.370 nan 0.000 0.431 18 W N 1.429 122.737 121.300 0.014 0.000 2.293 18 W HA -0.064 4.596 4.660 0.000 0.000 0.342 18 W C 1.307 177.846 176.519 0.033 0.000 1.274 18 W CA 0.207 57.559 57.345 0.011 0.000 1.290 18 W CB 0.523 29.979 29.460 -0.007 0.000 1.176 18 W HN 0.499 nan 8.180 nan 0.000 0.570 19 E N 1.477 121.779 120.200 0.170 0.000 2.368 19 E HA 0.068 4.418 4.350 0.000 0.000 0.188 19 E C -0.545 176.185 176.600 0.217 0.000 1.061 19 E CA 0.202 56.686 56.400 0.141 0.000 0.933 19 E CB 0.128 29.869 29.700 0.069 0.000 1.091 19 E HN 0.226 nan 8.360 nan 0.000 0.458 20 S N 0.218 116.102 115.700 0.306 0.000 2.523 20 S HA 0.073 4.543 4.470 0.000 0.000 0.335 20 S C -1.661 173.066 174.600 0.211 0.000 0.817 20 S CA -0.874 57.535 58.200 0.348 0.000 0.800 20 S CB 0.317 63.728 63.200 0.350 0.000 1.106 20 S HN 0.346 nan 8.310 nan 0.000 0.490 21 R N 3.480 124.112 120.500 0.220 0.000 2.502 21 R HA 0.788 5.128 4.340 0.000 0.000 0.300 21 R C -1.517 174.878 176.300 0.158 0.000 0.984 21 R CA -0.731 55.333 56.100 -0.060 0.000 0.882 21 R CB 1.240 31.504 30.300 -0.061 0.000 1.180 21 R HN 0.636 nan 8.270 nan 0.000 0.444 22 W N 2.635 123.884 121.300 -0.085 0.000 4.571 22 W HA 0.125 4.785 4.660 0.000 0.000 0.256 22 W C -1.601 174.879 176.519 -0.065 0.000 1.329 22 W CA -1.662 55.652 57.345 -0.053 0.000 1.414 22 W CB -0.997 28.435 29.460 -0.046 0.000 1.086 22 W HN 0.636 nan 8.180 nan 0.000 0.491 23 Y N 3.277 123.587 120.300 0.018 0.000 2.648 23 Y HA 0.334 4.884 4.550 0.000 0.000 0.353 23 Y C 0.028 175.939 175.900 0.018 0.000 1.271 23 Y CA 2.041 60.121 58.100 -0.034 0.000 1.483 23 Y CB 0.593 39.050 38.460 -0.005 0.000 1.359 23 Y HN 0.730 nan 8.280 nan 0.000 0.669 24 A N 2.553 124.668 122.820 -1.175 0.000 2.594 24 A HA 0.562 4.882 4.320 0.000 0.000 0.296 24 A C -0.339 176.823 177.584 -0.703 0.000 1.056 24 A CA -0.414 51.223 52.037 -0.667 0.000 0.693 24 A CB 0.197 18.885 19.000 -0.521 0.000 1.278 24 A HN 1.273 nan 8.150 nan 0.000 0.408 25 G N 0.003 108.681 108.800 -0.203 0.000 2.683 25 G HA2 0.417 4.377 3.960 0.000 0.000 0.260 25 G HA3 0.417 4.377 3.960 0.000 0.000 0.260 25 G C 0.625 175.542 174.900 0.027 0.000 1.238 25 G CA 0.212 45.296 45.100 -0.026 0.000 0.934 25 G HN 1.061 nan 8.290 nan 0.000 0.534 26 K N -1.079 119.355 120.400 0.057 0.000 2.313 26 K HA 0.176 4.496 4.320 0.000 0.000 0.197 26 K C 1.858 178.491 176.600 0.055 0.000 1.061 26 K CA 0.241 56.566 56.287 0.064 0.000 0.980 26 K CB 0.190 32.706 32.500 0.026 0.000 0.888 26 K HN 0.349 nan 8.250 nan 0.000 0.502 27 K N 1.075 121.506 120.400 0.052 0.000 2.209 27 K HA -0.082 4.238 4.320 0.000 0.000 0.204 27 K C 0.456 177.085 176.600 0.049 0.000 1.048 27 K CA 1.089 57.401 56.287 0.042 0.000 0.940 27 K CB 0.020 32.551 32.500 0.053 0.000 0.729 27 K HN 0.232 nan 8.250 nan 0.000 0.451 28 Q N -0.625 119.227 119.800 0.087 0.000 3.122 28 Q HA 0.151 4.491 4.340 0.000 0.000 0.282 28 Q C -0.718 175.375 176.000 0.155 0.000 0.947 28 Q CA -0.208 55.669 55.803 0.124 0.000 0.812 28 Q CB 0.866 29.701 28.738 0.161 0.000 1.333 28 Q HN 0.272 nan 8.270 nan 0.000 0.430 29 Y N 0.300 120.604 120.300 0.006 0.000 2.638 29 Y HA 0.095 4.645 4.550 0.000 0.000 0.275 29 Y C 2.235 178.159 175.900 0.040 0.000 1.122 29 Y CA 0.160 58.273 58.100 0.022 0.000 1.266 29 Y CB 0.685 39.114 38.460 -0.053 0.000 1.317 29 Y HN 0.333 nan 8.280 nan 0.000 0.501 30 R N 0.087 120.719 120.500 0.220 0.000 2.082 30 R HA -0.231 4.109 4.340 0.000 0.000 0.234 30 R C 1.697 178.085 176.300 0.148 0.000 1.136 30 R CA 2.494 58.654 56.100 0.100 0.000 0.935 30 R CB -0.889 29.344 30.300 -0.113 0.000 0.842 30 R HN 0.317 nan 8.270 nan 0.000 0.430 31 H N 0.419 119.567 119.070 0.131 0.000 2.457 31 H HA -0.097 4.459 4.556 0.000 0.000 0.297 31 H C 2.011 177.403 175.328 0.106 0.000 1.092 31 H CA 1.600 57.705 56.048 0.095 0.000 1.309 31 H CB -0.118 29.683 29.762 0.065 0.000 1.382 31 H HN 0.303 nan 8.280 nan 0.000 0.535 32 L N -0.600 120.780 121.223 0.262 0.000 2.270 32 L HA -0.091 4.249 4.340 0.000 0.000 0.210 32 L C 2.203 179.318 176.870 0.410 0.000 1.104 32 L CA 0.234 55.234 54.840 0.267 0.000 0.804 32 L CB -0.045 42.211 42.059 0.328 0.000 0.937 32 L HN 0.165 nan 8.230 nan 0.000 0.450 33 L N -0.056 121.373 121.223 0.344 0.000 2.130 33 L HA -0.079 4.261 4.340 0.000 0.000 0.200 33 L C 2.254 179.267 176.870 0.238 0.000 1.075 33 L CA 1.322 56.359 54.840 0.328 0.000 0.768 33 L CB -0.540 41.718 42.059 0.331 0.000 0.933 33 L HN 0.094 nan 8.230 nan 0.000 0.451 34 L N -0.386 120.955 121.223 0.197 0.000 2.051 34 L HA -0.284 4.056 4.340 0.000 0.000 0.214 34 L C 2.366 179.314 176.870 0.130 0.000 1.076 34 L CA 2.314 57.245 54.840 0.151 0.000 0.758 34 L CB -0.499 41.653 42.059 0.155 0.000 0.890 34 L HN 0.549 nan 8.230 nan 0.000 0.433 35 E N -0.706 119.572 120.200 0.129 0.000 2.274 35 E HA -0.271 4.079 4.350 0.000 0.000 0.194 35 E C 1.447 178.092 176.600 0.075 0.000 0.996 35 E CA 1.114 57.559 56.400 0.075 0.000 0.840 35 E CB -0.040 29.681 29.700 0.035 0.000 0.772 35 E HN 0.582 nan 8.360 nan 0.000 0.491 36 D N -0.381 120.101 120.400 0.136 0.000 2.347 36 D HA -0.077 4.563 4.640 0.000 0.000 0.215 36 D C 1.582 177.966 176.300 0.141 0.000 0.976 36 D CA 0.563 54.662 54.000 0.166 0.000 0.884 36 D CB 0.336 41.343 40.800 0.344 0.000 0.915 36 D HN 0.138 nan 8.370 nan 0.000 0.526 37 Q N -0.415 119.457 119.800 0.119 0.000 2.387 37 Q HA 0.087 4.427 4.340 0.000 0.000 0.208 37 Q C 2.039 178.082 176.000 0.072 0.000 0.935 37 Q CA 0.354 56.215 55.803 0.097 0.000 0.891 37 Q CB -0.186 28.608 28.738 0.094 0.000 1.007 37 Q HN 0.437 nan 8.270 nan 0.000 0.548 38 R N 0.450 120.988 120.500 0.064 0.000 2.261 38 R HA -0.063 4.277 4.340 0.000 0.000 0.236 38 R C 1.938 178.262 176.300 0.040 0.000 1.141 38 R CA 1.083 57.211 56.100 0.047 0.000 1.001 38 R CB -0.619 29.706 30.300 0.042 0.000 0.866 38 R HN 0.208 nan 8.270 nan 0.000 0.468 39 I N 1.260 121.857 120.570 0.045 0.000 2.206 39 I HA -0.146 4.024 4.170 0.000 0.000 0.239 39 I C 1.803 177.947 176.117 0.045 0.000 1.078 39 I CA 0.978 62.300 61.300 0.038 0.000 1.367 39 I CB -0.192 37.830 38.000 0.038 0.000 1.078 39 I HN 0.058 nan 8.210 nan 0.000 0.413 40 R N 1.319 121.853 120.500 0.057 0.000 2.526 40 R HA 0.036 4.377 4.340 0.000 0.000 0.223 40 R C 1.369 177.697 176.300 0.045 0.000 1.250 40 R CA 0.397 56.531 56.100 0.057 0.000 1.227 40 R CB -0.330 30.011 30.300 0.069 0.000 1.109 40 R HN 0.451 nan 8.270 nan 0.000 0.499 41 G N 0.078 108.903 108.800 0.040 0.000 2.789 41 G HA2 -0.067 3.893 3.960 0.000 0.000 0.207 41 G HA3 -0.067 3.893 3.960 0.000 0.000 0.207 41 G C 0.999 175.916 174.900 0.028 0.000 1.153 41 G CA -0.251 44.869 45.100 0.032 0.000 0.847 41 G HN 0.048 nan 8.290 nan 0.000 0.615 42 L N 0.886 122.126 121.223 0.029 0.000 2.240 42 L HA 0.320 4.660 4.340 0.000 0.000 0.211 42 L C 2.676 179.566 176.870 0.032 0.000 1.106 42 L CA 0.657 55.513 54.840 0.027 0.000 0.793 42 L CB -1.070 41.002 42.059 0.021 0.000 0.927 42 L HN 0.145 nan 8.230 nan 0.000 0.446 43 L N -0.415 120.829 121.223 0.036 0.000 1.925 43 L HA -0.235 4.105 4.340 0.000 0.000 0.215 43 L C 2.325 179.227 176.870 0.054 0.000 1.082 43 L CA 1.342 56.208 54.840 0.044 0.000 0.764 43 L CB -0.487 41.601 42.059 0.049 0.000 0.887 43 L HN 0.173 nan 8.230 nan 0.000 0.432 44 E N -0.467 119.764 120.200 0.051 0.000 2.339 44 E HA -0.232 4.118 4.350 0.000 0.000 0.201 44 E C 1.833 178.470 176.600 0.061 0.000 1.015 44 E CA 1.022 57.453 56.400 0.052 0.000 0.841 44 E CB 0.080 29.792 29.700 0.019 0.000 0.754 44 E HN 0.361 nan 8.360 nan 0.000 0.508 45 K N 0.539 120.971 120.400 0.054 0.000 2.103 45 K HA 0.027 4.347 4.320 0.000 0.000 0.215 45 K C 1.288 177.941 176.600 0.089 0.000 1.027 45 K CA 0.426 56.749 56.287 0.060 0.000 0.953 45 K CB 0.045 32.567 32.500 0.037 0.000 0.904 45 K HN -0.014 nan 8.250 nan 0.000 0.454 46 E N 1.099 121.334 120.200 0.058 0.000 2.428 46 E HA -0.095 4.255 4.350 0.000 0.000 0.199 46 E C 0.655 177.281 176.600 0.043 0.000 1.172 46 E CA 0.242 56.670 56.400 0.046 0.000 0.941 46 E CB 0.126 29.842 29.700 0.028 0.000 1.001 46 E HN 0.109 nan 8.360 nan 0.000 0.501 47 L N -1.291 119.973 121.223 0.068 0.000 3.284 47 L HA 0.055 4.395 4.340 0.000 0.000 0.294 47 L C 1.337 178.254 176.870 0.078 0.000 1.183 47 L CA 0.013 54.885 54.840 0.055 0.000 1.056 47 L CB 0.162 42.254 42.059 0.054 0.000 1.513 47 L HN 0.073 nan 8.230 nan 0.000 0.601 48 Y N 0.045 120.338 120.300 -0.013 0.000 2.403 48 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 48 Y C 2.185 178.070 175.900 -0.025 0.000 1.143 48 Y CA 1.407 59.493 58.100 -0.023 0.000 1.257 48 Y CB -0.455 37.987 38.460 -0.030 0.000 0.984 48 Y HN 0.199 nan 8.280 nan 0.000 0.550 49 S N 0.956 116.544 115.700 -0.185 0.000 2.392 49 S HA -0.318 4.152 4.470 0.000 0.000 0.225 49 S C 2.362 176.816 174.600 -0.244 0.000 1.041 49 S CA 1.837 59.880 58.200 -0.262 0.000 1.100 49 S CB -1.229 61.905 63.200 -0.111 0.000 1.029 49 S HN 0.677 nan 8.310 nan 0.000 0.424 50 A N 0.826 123.572 122.820 -0.122 0.000 1.841 50 A HA 0.375 4.695 4.320 0.000 0.000 0.216 50 A C 1.383 178.913 177.584 -0.090 0.000 1.199 50 A CA 1.367 53.352 52.037 -0.086 0.000 0.621 50 A CB -1.154 17.825 19.000 -0.036 0.000 0.835 50 A HN 1.497 nan 8.150 nan 0.000 0.445 51 G N -0.882 107.894 108.800 -0.040 0.000 3.152 51 G HA2 0.286 4.246 3.960 0.000 0.000 0.666 51 G HA3 0.286 4.246 3.960 0.000 0.000 0.666 51 G C -0.455 174.474 174.900 0.047 0.000 1.205 51 G CA -0.252 44.855 45.100 0.013 0.000 1.178 51 G HN 1.283 nan 8.290 nan 0.000 0.510 52 L N 0.795 122.066 121.223 0.079 0.000 2.376 52 L HA 0.999 5.339 4.340 0.000 0.000 0.267 52 L C 0.908 177.814 176.870 0.059 0.000 1.035 52 L CA -0.503 54.382 54.840 0.075 0.000 0.800 52 L CB 1.929 44.038 42.059 0.083 0.000 1.290 52 L HN 1.050 nan 8.230 nan 0.000 0.462 53 A N 0.266 123.116 122.820 0.051 0.000 2.591 53 A HA 0.387 4.707 4.320 0.000 0.000 0.204 53 A C 0.494 178.061 177.584 -0.029 0.000 1.410 53 A CA -0.188 51.855 52.037 0.011 0.000 1.065 53 A CB 0.502 19.506 19.000 0.007 0.000 1.362 53 A HN 0.818 nan 8.150 nan 0.000 0.566 54 R N -0.899 119.580 120.500 -0.035 0.000 2.692 54 R HA 0.532 4.872 4.340 0.000 0.000 0.269 54 R C -2.139 174.191 176.300 0.050 0.000 1.030 54 R CA -0.148 55.886 56.100 -0.110 0.000 0.882 54 R CB 1.884 31.889 30.300 -0.492 0.000 1.250 54 R HN 0.244 nan 8.270 nan 0.000 0.465 55 V N 0.661 120.621 119.914 0.077 0.000 3.317 55 V HA 0.173 4.293 4.120 0.000 0.000 0.363 55 V C -0.567 175.624 176.094 0.162 0.000 1.205 55 V CA -0.902 61.491 62.300 0.154 0.000 1.598 55 V CB 0.510 32.402 31.823 0.116 0.000 0.958 55 V HN 0.844 nan 8.190 nan 0.000 0.534 56 D N 1.970 122.492 120.400 0.204 0.000 2.478 56 D HA 0.228 4.869 4.640 0.000 0.000 0.234 56 D C -0.251 176.166 176.300 0.196 0.000 1.154 56 D CA 0.837 54.963 54.000 0.210 0.000 0.874 56 D CB 0.651 41.600 40.800 0.248 0.000 1.198 56 D HN 0.514 nan 8.370 nan 0.000 0.455 57 I N 2.630 123.343 120.570 0.239 0.000 2.540 57 I HA 0.205 4.375 4.170 0.000 0.000 0.280 57 I C -0.157 176.098 176.117 0.231 0.000 1.083 57 I CA -0.552 60.863 61.300 0.192 0.000 1.080 57 I CB 1.405 39.526 38.000 0.202 0.000 1.205 57 I HN 0.418 nan 8.210 nan 0.000 0.459 58 E N 5.329 125.584 120.200 0.090 0.000 2.259 58 E HA 0.715 5.065 4.350 0.000 0.000 0.257 58 E C -0.464 176.044 176.600 -0.153 0.000 0.998 58 E CA -0.686 55.769 56.400 0.091 0.000 0.866 58 E CB 2.363 32.131 29.700 0.114 0.000 1.220 58 E HN 0.479 nan 8.360 nan 0.000 0.415 59 R N -0.580 119.853 120.500 -0.112 0.000 4.160 59 R HA 0.720 5.060 4.340 0.000 0.000 0.235 59 R C -0.666 175.610 176.300 -0.039 0.000 0.948 59 R CA -0.125 55.873 56.100 -0.170 0.000 0.737 59 R CB 0.530 30.590 30.300 -0.401 0.000 1.765 59 R HN 0.522 nan 8.270 nan 0.000 0.375 60 A N 0.008 122.807 122.820 -0.035 0.000 3.371 60 A HA 0.521 4.841 4.320 0.000 0.000 0.114 60 A C -1.442 176.150 177.584 0.014 0.000 1.346 60 A CA 0.362 52.410 52.037 0.018 0.000 1.555 60 A CB -0.567 18.436 19.000 0.004 0.000 1.387 60 A HN 0.666 nan 8.150 nan 0.000 0.615 61 A N 0.484 123.300 122.820 -0.006 0.000 3.204 61 A HA 0.611 4.931 4.320 0.000 0.000 0.327 61 A C -0.624 176.945 177.584 -0.026 0.000 0.998 61 A CA 0.662 52.697 52.037 -0.004 0.000 0.891 61 A CB -0.642 18.361 19.000 0.005 0.000 1.061 61 A HN 1.116 nan 8.150 nan 0.000 0.478 62 D N 0.911 121.280 120.400 -0.051 0.000 2.942 62 D HA -0.103 4.537 4.640 0.000 0.000 0.251 62 D C -0.592 175.668 176.300 -0.068 0.000 1.054 62 D CA 1.384 55.345 54.000 -0.064 0.000 0.826 62 D CB -1.158 39.617 40.800 -0.043 0.000 1.044 62 D HN 0.809 nan 8.370 nan 0.000 0.429 63 N N -1.030 117.614 118.700 -0.092 0.000 2.446 63 N HA 0.586 5.326 4.740 0.000 0.000 0.272 63 N C -0.932 174.502 175.510 -0.127 0.000 1.127 63 N CA -0.511 52.489 53.050 -0.085 0.000 0.896 63 N CB 1.688 40.140 38.487 -0.058 0.000 1.658 63 N HN 0.255 nan 8.380 nan 0.000 0.483 64 V N -2.859 116.986 119.914 -0.114 0.000 3.078 64 V HA 0.951 5.071 4.120 0.000 0.000 0.311 64 V C 0.218 176.263 176.094 -0.082 0.000 1.138 64 V CA -0.106 62.110 62.300 -0.140 0.000 1.007 64 V CB 1.293 33.025 31.823 -0.152 0.000 1.045 64 V HN 0.968 nan 8.190 nan 0.000 0.432 65 A N 1.481 124.262 122.820 -0.065 0.000 2.010 65 A HA 0.590 4.910 4.320 0.000 0.000 0.210 65 A C 1.010 178.590 177.584 -0.007 0.000 1.479 65 A CA 0.843 52.867 52.037 -0.022 0.000 0.748 65 A CB -0.282 18.724 19.000 0.009 0.000 1.125 65 A HN 2.066 nan 8.150 nan 0.000 0.522 66 V N 1.557 121.478 119.914 0.012 0.000 6.029 66 V HA -0.175 3.945 4.120 0.000 0.000 0.242 66 V C -0.014 176.104 176.094 0.039 0.000 0.637 66 V CA 0.943 63.263 62.300 0.033 0.000 0.603 66 V CB -2.901 28.928 31.823 0.010 0.000 0.423 66 V HN 0.540 nan 8.190 nan 0.000 0.520 67 T N 2.881 117.473 114.554 0.065 0.000 2.747 67 T HA 0.443 4.793 4.350 0.000 0.000 0.301 67 T C 0.282 175.037 174.700 0.092 0.000 0.952 67 T CA -0.249 61.863 62.100 0.020 0.000 0.983 67 T CB 1.117 69.973 68.868 -0.020 0.000 0.930 67 T HN 0.403 nan 8.240 nan 0.000 0.494 68 V N 5.307 125.253 119.914 0.053 0.000 2.488 68 V HA 0.148 4.268 4.120 0.000 0.000 0.277 68 V C 0.827 176.974 176.094 0.088 0.000 1.046 68 V CA -0.523 61.851 62.300 0.125 0.000 0.986 68 V CB 0.315 32.178 31.823 0.068 0.000 0.989 68 V HN 0.876 nan 8.190 nan 0.000 0.475 69 H N 3.349 122.436 119.070 0.029 0.000 2.498 69 H HA 0.266 4.822 4.556 0.000 0.000 0.239 69 H C -0.042 175.297 175.328 0.019 0.000 1.586 69 H CA -0.589 55.474 56.048 0.025 0.000 1.164 69 H CB 0.480 30.260 29.762 0.031 0.000 1.597 69 H HN 0.461 nan 8.280 nan 0.000 0.516 70 V N 0.901 120.874 119.914 0.098 0.000 3.096 70 V HA 0.105 4.225 4.120 0.000 0.000 0.306 70 V C 1.163 177.282 176.094 0.041 0.000 1.088 70 V CA -0.004 62.331 62.300 0.058 0.000 1.129 70 V CB 1.168 33.008 31.823 0.029 0.000 1.014 70 V HN 0.616 nan 8.190 nan 0.000 0.486 71 A N 2.622 125.457 122.820 0.025 0.000 2.749 71 A HA 0.504 4.824 4.320 0.000 0.000 0.299 71 A C 0.611 178.194 177.584 -0.002 0.000 1.105 71 A CA -0.179 51.866 52.037 0.014 0.000 0.987 71 A CB -0.163 18.845 19.000 0.014 0.000 1.180 71 A HN 0.816 nan 8.150 nan 0.000 0.528 72 K N 0.435 120.831 120.400 -0.006 0.000 3.463 72 K HA 0.129 4.449 4.320 0.000 0.000 0.161 72 K C -2.262 174.328 176.600 -0.016 0.000 0.980 72 K CA -0.362 55.915 56.287 -0.017 0.000 0.911 72 K CB 0.961 33.443 32.500 -0.031 0.000 0.679 72 K HN 0.175 nan 8.250 nan 0.000 0.427 73 P HA -0.153 nan 4.420 nan 0.000 0.222 73 P C 1.154 178.446 177.300 -0.015 0.000 1.142 73 P CA 1.257 64.350 63.100 -0.011 0.000 0.788 73 P CB 0.039 31.732 31.700 -0.011 0.000 0.767 74 G N -0.344 108.446 108.800 -0.017 0.000 2.653 74 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 74 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 74 G C 1.274 176.162 174.900 -0.020 0.000 1.138 74 G CA 0.274 45.364 45.100 -0.017 0.000 0.782 74 G HN 0.252 nan 8.290 nan 0.000 0.535 75 V N 0.191 120.092 119.914 -0.021 0.000 2.868 75 V HA -0.057 4.063 4.120 0.000 0.000 0.227 75 V C 2.842 178.926 176.094 -0.018 0.000 1.136 75 V CA 0.930 63.216 62.300 -0.024 0.000 1.206 75 V CB -0.331 31.473 31.823 -0.032 0.000 0.997 75 V HN 0.234 nan 8.190 nan 0.000 0.505 76 V N 0.329 120.234 119.914 -0.014 0.000 2.252 76 V HA -0.347 3.773 4.120 0.000 0.000 0.255 76 V C 2.139 178.228 176.094 -0.010 0.000 1.071 76 V CA 2.612 64.906 62.300 -0.008 0.000 1.050 76 V CB -1.161 30.659 31.823 -0.004 0.000 0.654 76 V HN 0.451 nan 8.190 nan 0.000 0.448 77 I N 1.144 121.708 120.570 -0.011 0.000 2.054 77 I HA 0.327 4.497 4.170 0.000 0.000 0.231 77 I C 1.406 177.516 176.117 -0.011 0.000 1.052 77 I CA 1.732 63.025 61.300 -0.012 0.000 1.320 77 I CB -1.187 36.806 38.000 -0.013 0.000 1.063 77 I HN 0.757 nan 8.210 nan 0.000 0.393 78 G N 0.472 109.265 108.800 -0.012 0.000 2.406 78 G HA2 -0.057 3.903 3.960 0.000 0.000 0.680 78 G HA3 -0.057 3.903 3.960 0.000 0.000 0.680 78 G C -0.506 174.388 174.900 -0.011 0.000 1.338 78 G CA -0.583 44.510 45.100 -0.012 0.000 0.941 78 G HN 0.578 nan 8.290 nan 0.000 0.633 79 R N 0.504 120.997 120.500 -0.011 0.000 2.638 79 R HA 0.344 4.684 4.340 0.000 0.000 0.351 79 R C 1.420 177.714 176.300 -0.009 0.000 0.871 79 R CA 1.028 57.122 56.100 -0.010 0.000 1.091 79 R CB -0.256 30.038 30.300 -0.010 0.000 0.900 79 R HN 2.655 nan 8.270 nan 0.000 0.405 80 G N 2.241 111.036 108.800 -0.009 0.000 2.507 80 G HA2 -0.309 3.651 3.960 0.000 0.000 0.240 80 G HA3 -0.309 3.651 3.960 0.000 0.000 0.240 80 G C 0.636 175.530 174.900 -0.009 0.000 1.119 80 G CA 0.188 45.282 45.100 -0.009 0.000 0.664 80 G HN 1.780 nan 8.290 nan 0.000 0.516 81 G N -0.843 107.952 108.800 -0.009 0.000 2.565 81 G HA2 0.302 4.262 3.960 0.000 0.000 0.229 81 G HA3 0.302 4.262 3.960 0.000 0.000 0.229 81 G C -0.215 174.680 174.900 -0.009 0.000 1.242 81 G CA 0.751 45.845 45.100 -0.010 0.000 1.055 81 G HN 0.803 nan 8.290 nan 0.000 0.604 82 E N -0.834 119.361 120.200 -0.009 0.000 2.714 82 E HA 0.127 4.477 4.350 0.000 0.000 0.219 82 E C 1.913 178.508 176.600 -0.008 0.000 0.979 82 E CA -0.451 55.944 56.400 -0.008 0.000 1.092 82 E CB 0.874 30.569 29.700 -0.008 0.000 1.049 82 E HN 0.349 nan 8.360 nan 0.000 0.487 83 R N 1.396 121.891 120.500 -0.008 0.000 2.075 83 R HA 0.145 4.485 4.340 0.000 0.000 0.220 83 R C 1.941 178.237 176.300 -0.007 0.000 1.118 83 R CA 0.735 56.830 56.100 -0.008 0.000 0.986 83 R CB -0.332 29.963 30.300 -0.009 0.000 0.884 83 R HN 0.150 nan 8.270 nan 0.000 0.439 84 I N 0.683 121.248 120.570 -0.008 0.000 2.850 84 I HA -0.156 4.014 4.170 0.000 0.000 0.266 84 I C 1.528 177.641 176.117 -0.008 0.000 1.257 84 I CA 0.859 62.155 61.300 -0.007 0.000 1.465 84 I CB 0.014 38.008 38.000 -0.009 0.000 1.091 84 I HN 0.134 nan 8.210 nan 0.000 0.467 85 R N 0.493 120.988 120.500 -0.008 0.000 2.153 85 R HA -0.037 4.303 4.340 0.000 0.000 0.218 85 R C 1.771 178.067 176.300 -0.007 0.000 1.072 85 R CA 1.644 57.739 56.100 -0.008 0.000 0.990 85 R CB -0.440 29.855 30.300 -0.008 0.000 0.889 85 R HN 0.428 nan 8.270 nan 0.000 0.452 86 V N -1.548 118.362 119.914 -0.006 0.000 3.514 86 V HA 0.238 4.358 4.120 0.000 0.000 0.301 86 V C 1.098 177.189 176.094 -0.004 0.000 1.346 86 V CA 0.412 62.709 62.300 -0.005 0.000 1.156 86 V CB -0.166 31.654 31.823 -0.005 0.000 1.029 86 V HN 0.112 nan 8.190 nan 0.000 0.428 87 L N -0.638 120.582 121.223 -0.005 0.000 2.433 87 L HA 0.314 4.654 4.340 0.000 0.000 0.200 87 L C 2.730 179.597 176.870 -0.005 0.000 1.059 87 L CA 0.329 55.167 54.840 -0.003 0.000 0.835 87 L CB -0.405 41.653 42.059 -0.002 0.000 1.076 87 L HN 0.144 nan 8.230 nan 0.000 0.481 88 R N 0.807 121.303 120.500 -0.008 0.000 2.241 88 R HA -0.191 4.149 4.340 0.000 0.000 0.224 88 R C 1.819 178.112 176.300 -0.012 0.000 1.101 88 R CA 1.202 57.295 56.100 -0.011 0.000 0.995 88 R CB -0.226 30.066 30.300 -0.013 0.000 0.870 88 R HN 0.258 nan 8.270 nan 0.000 0.463 89 E N 1.143 121.338 120.200 -0.009 0.000 2.427 89 E HA -0.118 4.232 4.350 0.000 0.000 0.196 89 E C 1.169 177.764 176.600 -0.008 0.000 1.028 89 E CA 1.002 57.397 56.400 -0.009 0.000 0.864 89 E CB 0.228 29.924 29.700 -0.007 0.000 0.813 89 E HN 0.236 nan 8.360 nan 0.000 0.514 90 E N -0.090 120.106 120.200 -0.006 0.000 2.206 90 E HA 0.094 4.444 4.350 0.000 0.000 0.195 90 E C 2.139 178.735 176.600 -0.006 0.000 0.935 90 E CA 0.249 56.647 56.400 -0.004 0.000 0.875 90 E CB -0.224 29.476 29.700 0.000 0.000 0.841 90 E HN 0.308 nan 8.360 nan 0.000 0.477 91 L N 0.910 122.128 121.223 -0.008 0.000 2.083 91 L HA -0.112 4.228 4.340 0.000 0.000 0.209 91 L C 2.353 179.211 176.870 -0.019 0.000 1.083 91 L CA 1.416 56.249 54.840 -0.012 0.000 0.752 91 L CB -0.419 41.631 42.059 -0.015 0.000 0.899 91 L HN 0.061 nan 8.230 nan 0.000 0.433 92 A N -0.650 122.158 122.820 -0.021 0.000 2.132 92 A HA -0.103 4.217 4.320 0.000 0.000 0.213 92 A C 2.214 179.786 177.584 -0.020 0.000 1.154 92 A CA 0.462 52.484 52.037 -0.025 0.000 0.753 92 A CB -0.199 18.786 19.000 -0.026 0.000 0.826 92 A HN 0.226 nan 8.150 nan 0.000 0.469 93 K N -0.170 120.221 120.400 -0.014 0.000 2.362 93 K HA -0.158 4.162 4.320 0.000 0.000 0.202 93 K C 1.186 177.780 176.600 -0.011 0.000 1.045 93 K CA 1.631 57.911 56.287 -0.011 0.000 0.936 93 K CB -0.192 32.304 32.500 -0.007 0.000 0.747 93 K HN 0.543 nan 8.250 nan 0.000 0.467 94 L N -3.906 117.310 121.223 -0.012 0.000 2.685 94 L HA 0.309 4.649 4.340 0.000 0.000 0.235 94 L C 0.048 176.906 176.870 -0.020 0.000 1.070 94 L CA 0.010 54.843 54.840 -0.011 0.000 0.888 94 L CB 0.248 42.304 42.059 -0.004 0.000 1.203 94 L HN -0.280 nan 8.230 nan 0.000 0.499 95 T N 1.772 116.311 114.554 -0.025 0.000 3.009 95 T HA 0.608 4.958 4.350 0.000 0.000 0.346 95 T C 0.392 175.069 174.700 -0.038 0.000 1.092 95 T CA -0.484 61.594 62.100 -0.036 0.000 1.080 95 T CB 1.070 69.911 68.868 -0.045 0.000 1.037 95 T HN 0.345 nan 8.240 nan 0.000 0.487 96 G N 3.144 111.923 108.800 -0.035 0.000 2.305 96 G HA2 0.365 4.325 3.960 0.000 0.000 0.281 96 G HA3 0.365 4.325 3.960 0.000 0.000 0.281 96 G C -0.170 174.706 174.900 -0.039 0.000 1.085 96 G CA 0.317 45.397 45.100 -0.033 0.000 1.211 96 G HN 0.587 nan 8.290 nan 0.000 0.421 97 K N 1.405 121.780 120.400 -0.041 0.000 2.579 97 K HA 0.163 4.483 4.320 0.000 0.000 0.284 97 K C -0.230 176.342 176.600 -0.047 0.000 0.990 97 K CA -0.991 55.266 56.287 -0.050 0.000 0.880 97 K CB 1.095 33.555 32.500 -0.067 0.000 1.488 97 K HN 0.191 nan 8.250 nan 0.000 0.425 98 N N 2.234 120.903 118.700 -0.051 0.000 3.117 98 N HA -0.014 4.726 4.740 0.000 0.000 0.323 98 N C -0.516 174.963 175.510 -0.051 0.000 1.245 98 N CA 0.089 53.111 53.050 -0.046 0.000 1.191 98 N CB -0.683 37.776 38.487 -0.046 0.000 1.451 98 N HN 0.387 nan 8.380 nan 0.000 0.555 99 V N 0.189 120.074 119.914 -0.048 0.000 2.400 99 V HA 0.413 4.533 4.120 0.000 0.000 0.263 99 V C 1.023 177.095 176.094 -0.037 0.000 1.026 99 V CA -0.850 61.422 62.300 -0.047 0.000 1.077 99 V CB -0.634 31.166 31.823 -0.039 0.000 1.054 99 V HN 0.334 nan 8.190 nan 0.000 0.477 100 A N 5.648 128.445 122.820 -0.039 0.000 2.896 100 A HA 0.970 5.290 4.320 0.000 0.000 0.232 100 A C -0.035 177.534 177.584 -0.024 0.000 1.809 100 A CA -0.423 51.596 52.037 -0.030 0.000 0.855 100 A CB 0.759 19.741 19.000 -0.031 0.000 1.773 100 A HN 1.760 nan 8.150 nan 0.000 0.644 101 L N -1.810 119.400 121.223 -0.020 0.000 3.733 101 L HA 0.293 4.633 4.340 0.000 0.000 0.246 101 L C -2.444 174.414 176.870 -0.020 0.000 1.003 101 L CA -0.541 54.290 54.840 -0.015 0.000 1.051 101 L CB 1.181 43.233 42.059 -0.012 0.000 1.704 101 L HN 0.808 nan 8.230 nan 0.000 0.456 102 N N 1.954 120.639 118.700 -0.025 0.000 2.416 102 N HA 0.771 5.511 4.740 0.000 0.000 0.276 102 N C -1.616 173.859 175.510 -0.058 0.000 1.261 102 N CA -0.353 52.673 53.050 -0.041 0.000 0.790 102 N CB 3.086 41.544 38.487 -0.049 0.000 1.554 102 N HN 0.288 nan 8.380 nan 0.000 0.481 103 V N 1.592 121.466 119.914 -0.066 0.000 2.538 103 V HA 0.277 4.397 4.120 0.000 0.000 0.265 103 V C -0.432 175.610 176.094 -0.086 0.000 0.977 103 V CA -0.603 61.653 62.300 -0.073 0.000 0.852 103 V CB 1.099 32.900 31.823 -0.036 0.000 1.058 103 V HN 0.488 nan 8.190 nan 0.000 0.462 104 Q N 2.608 122.318 119.800 -0.149 0.000 2.221 104 Q HA 0.493 4.833 4.340 0.000 0.000 0.242 104 Q C -0.395 175.561 176.000 -0.073 0.000 0.940 104 Q CA -0.154 55.580 55.803 -0.114 0.000 0.896 104 Q CB 2.159 30.806 28.738 -0.152 0.000 1.226 104 Q HN 0.813 nan 8.270 nan 0.000 0.463 105 E N 0.816 121.001 120.200 -0.025 0.000 2.207 105 E HA 0.358 4.708 4.350 0.000 0.000 0.270 105 E C -1.008 175.610 176.600 0.031 0.000 0.927 105 E CA -0.757 55.648 56.400 0.009 0.000 0.799 105 E CB 1.605 31.306 29.700 0.002 0.000 1.172 105 E HN 0.329 nan 8.360 nan 0.000 0.404 106 V N 4.513 124.458 119.914 0.052 0.000 2.572 106 V HA -0.065 4.055 4.120 0.000 0.000 0.291 106 V C 1.066 177.178 176.094 0.031 0.000 1.039 106 V CA 0.053 62.386 62.300 0.055 0.000 1.055 106 V CB 1.005 32.863 31.823 0.057 0.000 0.969 106 V HN 0.819 nan 8.190 nan 0.000 0.482 107 Q N 2.712 122.529 119.800 0.028 0.000 2.002 107 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 107 Q C 1.035 177.042 176.000 0.012 0.000 0.988 107 Q CA 1.645 57.458 55.803 0.017 0.000 0.843 107 Q CB -0.101 28.646 28.738 0.015 0.000 0.908 107 Q HN 0.741 nan 8.270 nan 0.000 0.420 108 N N -0.799 117.909 118.700 0.013 0.000 2.442 108 N HA 0.189 4.929 4.740 0.000 0.000 0.274 108 N C -2.384 173.132 175.510 0.011 0.000 1.002 108 N CA -1.834 51.221 53.050 0.009 0.000 0.910 108 N CB 1.642 40.133 38.487 0.006 0.000 1.244 108 N HN -0.157 nan 8.380 nan 0.000 0.492 109 P HA 0.082 nan 4.420 nan 0.000 0.229 109 P C 0.491 177.791 177.300 0.001 0.000 1.160 109 P CA 0.703 63.807 63.100 0.006 0.000 0.777 109 P CB 0.467 32.166 31.700 -0.000 0.000 0.814 110 N N -0.517 118.183 118.700 0.000 0.000 2.461 110 N HA 0.080 4.820 4.740 0.000 0.000 0.188 110 N C 0.834 176.347 175.510 0.005 0.000 1.134 110 N CA 0.606 53.655 53.050 -0.002 0.000 0.878 110 N CB 0.172 38.658 38.487 -0.002 0.000 0.972 110 N HN 0.282 nan 8.380 nan 0.000 0.456 111 L N -0.413 120.816 121.223 0.010 0.000 3.014 111 L HA 0.234 4.574 4.340 0.000 0.000 0.263 111 L C 0.307 177.190 176.870 0.022 0.000 1.207 111 L CA -0.016 54.834 54.840 0.017 0.000 1.017 111 L CB 0.533 42.599 42.059 0.012 0.000 1.360 111 L HN -0.142 nan 8.230 nan 0.000 0.560 112 S N -0.059 115.650 115.700 0.015 0.000 2.718 112 S HA 0.551 5.021 4.470 0.000 0.000 0.294 112 S C 0.945 175.545 174.600 0.000 0.000 1.157 112 S CA -0.006 58.202 58.200 0.014 0.000 1.121 112 S CB 1.544 64.751 63.200 0.012 0.000 1.015 112 S HN 0.279 nan 8.310 nan 0.000 0.479 113 A N 6.925 129.748 122.820 0.004 0.000 1.873 113 A HA 0.075 4.395 4.320 0.000 0.000 0.218 113 A C -0.731 176.805 177.584 -0.079 0.000 1.193 113 A CA 1.576 53.593 52.037 -0.033 0.000 0.629 113 A CB -1.865 17.124 19.000 -0.018 0.000 0.826 113 A HN 0.664 nan 8.150 nan 0.000 0.447 114 P HA -0.126 nan 4.420 nan 0.000 0.224 114 P C 1.008 178.266 177.300 -0.071 0.000 1.142 114 P CA 0.896 63.939 63.100 -0.095 0.000 0.778 114 P CB -0.072 31.596 31.700 -0.053 0.000 0.764 115 L N -1.996 119.200 121.223 -0.045 0.000 2.194 115 L HA -0.031 4.309 4.340 0.000 0.000 0.197 115 L C 2.234 179.080 176.870 -0.040 0.000 1.106 115 L CA 0.645 55.469 54.840 -0.026 0.000 0.785 115 L CB -1.323 40.730 42.059 -0.011 0.000 0.960 115 L HN -0.267 nan 8.230 nan 0.000 0.465 116 V N 0.735 120.623 119.914 -0.043 0.000 2.546 116 V HA -0.309 3.811 4.120 0.000 0.000 0.254 116 V C 2.626 178.677 176.094 -0.071 0.000 1.076 116 V CA 1.751 64.022 62.300 -0.049 0.000 1.087 116 V CB -1.486 30.311 31.823 -0.043 0.000 0.674 116 V HN 0.480 nan 8.190 nan 0.000 0.470 117 A N -0.292 122.470 122.820 -0.095 0.000 1.826 117 A HA -0.231 4.089 4.320 0.000 0.000 0.214 117 A C 2.216 179.731 177.584 -0.115 0.000 1.212 117 A CA 1.655 53.615 52.037 -0.129 0.000 0.605 117 A CB -0.627 18.262 19.000 -0.185 0.000 0.861 117 A HN 0.517 nan 8.150 nan 0.000 0.447 118 Q N -0.829 118.907 119.800 -0.106 0.000 2.217 118 Q HA -0.261 4.079 4.340 0.000 0.000 0.209 118 Q C 2.281 178.264 176.000 -0.028 0.000 0.988 118 Q CA 1.679 57.443 55.803 -0.066 0.000 0.878 118 Q CB -0.276 28.470 28.738 0.014 0.000 0.909 118 Q HN 0.638 nan 8.270 nan 0.000 0.424 119 R N 0.241 120.717 120.500 -0.041 0.000 2.097 119 R HA -0.199 4.141 4.340 0.000 0.000 0.236 119 R C 2.054 178.314 176.300 -0.067 0.000 1.135 119 R CA 2.018 58.088 56.100 -0.050 0.000 0.934 119 R CB -0.260 30.008 30.300 -0.053 0.000 0.846 119 R HN 0.148 nan 8.270 nan 0.000 0.431 120 V N 0.995 120.868 119.914 -0.067 0.000 2.379 120 V HA -0.138 3.982 4.120 0.000 0.000 0.245 120 V C 2.490 178.552 176.094 -0.054 0.000 1.044 120 V CA 1.621 63.884 62.300 -0.062 0.000 1.036 120 V CB -0.824 30.971 31.823 -0.048 0.000 0.664 120 V HN 0.563 nan 8.190 nan 0.000 0.453 121 A N -0.197 122.587 122.820 -0.060 0.000 2.093 121 A HA -0.274 4.046 4.320 0.000 0.000 0.222 121 A C 2.158 179.722 177.584 -0.035 0.000 1.162 121 A CA 2.097 54.100 52.037 -0.057 0.000 0.655 121 A CB -0.371 18.562 19.000 -0.111 0.000 0.805 121 A HN 0.703 nan 8.150 nan 0.000 0.461 122 E N -1.149 119.027 120.200 -0.040 0.000 2.057 122 E HA -0.123 4.227 4.350 0.000 0.000 0.190 122 E C 2.203 178.750 176.600 -0.088 0.000 0.969 122 E CA 0.688 57.064 56.400 -0.041 0.000 0.812 122 E CB -0.267 29.409 29.700 -0.039 0.000 0.777 122 E HN 0.702 nan 8.360 nan 0.000 0.455 123 Q N 0.698 120.398 119.800 -0.167 0.000 2.152 123 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 123 Q C 2.224 178.203 176.000 -0.035 0.000 0.985 123 Q CA 1.183 56.799 55.803 -0.312 0.000 0.863 123 Q CB -0.098 28.421 28.738 -0.366 0.000 0.904 123 Q HN 0.335 nan 8.270 nan 0.000 0.422 124 I N 0.439 121.025 120.570 0.027 0.000 2.252 124 I HA -0.252 3.918 4.170 0.000 0.000 0.245 124 I C 1.757 177.941 176.117 0.111 0.000 1.102 124 I CA 1.176 62.538 61.300 0.103 0.000 1.385 124 I CB -0.209 37.839 38.000 0.080 0.000 1.064 124 I HN 0.239 nan 8.210 nan 0.000 0.414 125 E N 0.664 120.898 120.200 0.058 0.000 2.333 125 E HA -0.185 4.165 4.350 0.000 0.000 0.198 125 E C 1.298 177.935 176.600 0.061 0.000 1.007 125 E CA 0.632 57.060 56.400 0.046 0.000 0.845 125 E CB -0.026 29.683 29.700 0.016 0.000 0.766 125 E HN 0.488 nan 8.360 nan 0.000 0.507 126 R N 0.421 120.980 120.500 0.097 0.000 2.515 126 R HA 0.213 4.553 4.340 0.000 0.000 0.294 126 R C -0.088 176.379 176.300 0.279 0.000 1.021 126 R CA -0.227 55.975 56.100 0.169 0.000 1.081 126 R CB 0.259 30.654 30.300 0.157 0.000 1.263 126 R HN -0.080 nan 8.270 nan 0.000 0.557 127 R N -0.538 120.088 120.500 0.210 0.000 3.826 127 R HA -0.209 4.131 4.340 0.000 0.000 0.295 127 R C -0.431 175.998 176.300 0.215 0.000 1.200 127 R CA 0.564 56.783 56.100 0.200 0.000 0.818 127 R CB -2.396 27.988 30.300 0.140 0.000 1.216 127 R HN 0.146 nan 8.270 nan 0.000 0.513 128 F N 0.390 120.365 119.950 0.041 0.000 2.586 128 F HA 0.173 4.700 4.527 0.000 0.000 0.335 128 F C 1.515 177.333 175.800 0.029 0.000 1.210 128 F CA -0.004 58.014 58.000 0.029 0.000 1.359 128 F CB 0.328 39.341 39.000 0.021 0.000 1.142 128 F HN 0.190 nan 8.300 nan 0.000 0.606 129 A N 3.264 126.111 122.820 0.044 0.000 2.618 129 A HA 0.278 4.598 4.320 0.000 0.000 0.293 129 A C 1.139 178.785 177.584 0.103 0.000 1.413 129 A CA -0.237 51.821 52.037 0.035 0.000 1.074 129 A CB -0.903 18.082 19.000 -0.026 0.000 1.087 129 A HN 0.703 nan 8.150 nan 0.000 0.553 130 V N 3.657 123.627 119.914 0.094 0.000 2.233 130 V HA -0.372 3.748 4.120 0.000 0.000 0.252 130 V C 2.712 178.846 176.094 0.067 0.000 1.063 130 V CA 2.764 65.115 62.300 0.084 0.000 1.032 130 V CB -0.926 30.933 31.823 0.060 0.000 0.645 130 V HN 1.032 nan 8.190 nan 0.000 0.446 131 R N 0.006 120.537 120.500 0.052 0.000 2.096 131 R HA -0.225 4.115 4.340 0.000 0.000 0.240 131 R C 2.491 178.820 176.300 0.049 0.000 1.139 131 R CA 2.230 58.359 56.100 0.047 0.000 0.952 131 R CB -0.473 29.850 30.300 0.038 0.000 0.854 131 R HN 0.475 nan 8.270 nan 0.000 0.436 132 R N -0.054 120.478 120.500 0.053 0.000 2.088 132 R HA -0.180 4.160 4.340 0.000 0.000 0.232 132 R C 2.156 178.496 176.300 0.066 0.000 1.136 132 R CA 1.840 57.974 56.100 0.057 0.000 0.926 132 R CB -0.664 29.673 30.300 0.063 0.000 0.837 132 R HN 0.357 nan 8.270 nan 0.000 0.429 133 A N 1.899 124.775 122.820 0.095 0.000 1.935 133 A HA -0.290 4.030 4.320 0.000 0.000 0.224 133 A C 2.122 179.728 177.584 0.037 0.000 1.324 133 A CA 2.196 54.282 52.037 0.081 0.000 0.686 133 A CB -0.910 18.143 19.000 0.089 0.000 0.837 133 A HN 0.421 nan 8.150 nan 0.000 0.481 134 I N -0.653 119.935 120.570 0.029 0.000 2.032 134 I HA -0.279 3.891 4.170 0.000 0.000 0.228 134 I C 2.363 178.479 176.117 -0.001 0.000 1.030 134 I CA 2.182 63.484 61.300 0.005 0.000 1.318 134 I CB -1.290 36.717 38.000 0.011 0.000 1.049 134 I HN 0.400 nan 8.210 nan 0.000 0.387 135 K N 0.125 120.531 120.400 0.010 0.000 2.228 135 K HA -0.272 4.048 4.320 0.000 0.000 0.205 135 K C 2.075 178.681 176.600 0.010 0.000 1.045 135 K CA 1.528 57.820 56.287 0.009 0.000 0.931 135 K CB -0.196 32.318 32.500 0.023 0.000 0.727 135 K HN 0.454 nan 8.250 nan 0.000 0.458 136 Q N -0.028 119.783 119.800 0.018 0.000 2.033 136 Q HA -0.039 4.301 4.340 0.000 0.000 0.196 136 Q C 1.909 177.913 176.000 0.008 0.000 0.970 136 Q CA 1.104 56.920 55.803 0.021 0.000 0.828 136 Q CB -0.019 28.742 28.738 0.038 0.000 0.895 136 Q HN 0.337 nan 8.270 nan 0.000 0.440 137 A N -0.334 122.486 122.820 0.000 0.000 2.248 137 A HA -0.035 4.285 4.320 0.000 0.000 0.210 137 A C 1.674 179.245 177.584 -0.021 0.000 1.174 137 A CA 0.828 52.856 52.037 -0.015 0.000 0.750 137 A CB 0.079 19.064 19.000 -0.025 0.000 0.780 137 A HN 0.286 nan 8.150 nan 0.000 0.478 138 V N -1.528 118.375 119.914 -0.019 0.000 3.307 138 V HA -0.045 4.075 4.120 0.000 0.000 0.244 138 V C 2.300 178.390 176.094 -0.006 0.000 1.196 138 V CA 1.364 63.651 62.300 -0.022 0.000 1.132 138 V CB 0.425 32.222 31.823 -0.043 0.000 0.875 138 V HN 0.631 nan 8.190 nan 0.000 0.468 139 Q N 1.121 120.921 119.800 0.000 0.000 2.230 139 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 139 Q C 2.105 178.111 176.000 0.009 0.000 0.963 139 Q CA 1.665 57.473 55.803 0.008 0.000 0.866 139 Q CB -0.284 28.462 28.738 0.012 0.000 0.931 139 Q HN 0.565 nan 8.270 nan 0.000 0.452 140 R N -0.542 119.961 120.500 0.005 0.000 2.092 140 R HA -0.130 4.210 4.340 0.000 0.000 0.226 140 R C 1.961 178.264 176.300 0.005 0.000 1.140 140 R CA 1.933 58.036 56.100 0.004 0.000 0.910 140 R CB -0.775 29.524 30.300 -0.002 0.000 0.822 140 R HN 0.210 nan 8.270 nan 0.000 0.433 141 V N 1.651 121.567 119.914 0.003 0.000 2.242 141 V HA -0.418 3.702 4.120 0.000 0.000 0.257 141 V C 2.614 178.717 176.094 0.015 0.000 1.073 141 V CA 2.452 64.757 62.300 0.008 0.000 1.058 141 V CB -0.504 31.325 31.823 0.011 0.000 0.664 141 V HN 0.493 nan 8.190 nan 0.000 0.451 142 M N -0.948 118.662 119.600 0.018 0.000 2.213 142 M HA -0.152 4.328 4.480 0.000 0.000 0.263 142 M C 2.025 178.335 176.300 0.018 0.000 1.062 142 M CA 1.341 56.654 55.300 0.023 0.000 1.105 142 M CB -1.190 31.425 32.600 0.025 0.000 1.385 142 M HN 0.497 nan 8.290 nan 0.000 0.417 143 E N 0.628 120.836 120.200 0.014 0.000 2.533 143 E HA -0.073 4.277 4.350 0.000 0.000 0.201 143 E C 0.453 177.059 176.600 0.010 0.000 1.097 143 E CA 0.424 56.831 56.400 0.012 0.000 0.887 143 E CB 0.130 29.836 29.700 0.010 0.000 0.855 143 E HN 0.398 nan 8.360 nan 0.000 0.540 144 S N -1.064 114.642 115.700 0.010 0.000 2.902 144 S HA 0.368 4.838 4.470 0.000 0.000 0.250 144 S C 0.207 174.812 174.600 0.008 0.000 1.046 144 S CA -0.114 58.090 58.200 0.007 0.000 1.069 144 S CB 0.768 63.971 63.200 0.006 0.000 0.967 144 S HN 0.260 nan 8.310 nan 0.000 0.530 145 G N 0.430 109.236 108.800 0.010 0.000 3.068 145 G HA2 0.414 4.374 3.960 0.000 0.000 0.685 145 G HA3 0.414 4.374 3.960 0.000 0.000 0.685 145 G C -0.207 174.699 174.900 0.011 0.000 1.142 145 G CA -0.391 44.715 45.100 0.010 0.000 0.977 145 G HN 1.944 nan 8.290 nan 0.000 0.567 146 A N 2.567 125.398 122.820 0.019 0.000 2.586 146 A HA 0.757 5.077 4.320 0.000 0.000 0.296 146 A C 0.387 178.006 177.584 0.058 0.000 1.040 146 A CA 0.083 52.135 52.037 0.026 0.000 0.701 146 A CB 0.918 19.944 19.000 0.043 0.000 1.277 146 A HN 0.792 nan 8.150 nan 0.000 0.413 147 K N 0.372 120.809 120.400 0.060 0.000 2.404 147 K HA 0.379 4.699 4.320 0.000 0.000 0.194 147 K C 0.695 177.585 176.600 0.483 0.000 1.023 147 K CA 1.092 57.498 56.287 0.199 0.000 1.094 147 K CB 0.547 32.999 32.500 -0.079 0.000 0.841 147 K HN 1.477 nan 8.250 nan 0.000 0.523 148 G N -0.480 108.506 108.800 0.311 0.000 2.338 148 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 148 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 148 G C -1.863 173.137 174.900 0.167 0.000 1.461 148 G CA -0.206 45.051 45.100 0.262 0.000 0.817 148 G HN 0.162 nan 8.290 nan 0.000 0.556 149 A N -0.045 122.835 122.820 0.101 0.000 2.590 149 A HA 0.935 5.255 4.320 0.000 0.000 0.294 149 A C -1.018 176.568 177.584 0.002 0.000 1.046 149 A CA -0.031 52.041 52.037 0.058 0.000 0.684 149 A CB 2.013 21.031 19.000 0.029 0.000 1.279 149 A HN 1.518 nan 8.150 nan 0.000 0.415 150 K N 0.646 121.033 120.400 -0.023 0.000 2.610 150 K HA 0.594 4.914 4.320 0.000 0.000 0.267 150 K C -2.130 174.357 176.600 -0.188 0.000 0.943 150 K CA -0.493 55.723 56.287 -0.118 0.000 0.862 150 K CB 1.967 34.449 32.500 -0.031 0.000 1.376 150 K HN 1.013 nan 8.250 nan 0.000 0.412 151 V N 3.764 123.524 119.914 -0.257 0.000 3.049 151 V HA 0.621 4.741 4.120 0.000 0.000 0.309 151 V C -0.821 175.146 176.094 -0.212 0.000 1.148 151 V CA -0.866 61.292 62.300 -0.238 0.000 0.990 151 V CB 2.137 33.870 31.823 -0.151 0.000 1.039 151 V HN 0.713 nan 8.190 nan 0.000 0.430 152 I N 2.427 122.903 120.570 -0.157 0.000 2.534 152 I HA 0.546 4.716 4.170 0.000 0.000 0.288 152 I C -1.230 174.885 176.117 -0.002 0.000 1.077 152 I CA -0.777 60.494 61.300 -0.048 0.000 1.051 152 I CB 2.373 40.365 38.000 -0.013 0.000 1.234 152 I HN 0.330 nan 8.210 nan 0.000 0.425 153 V N 5.238 125.173 119.914 0.034 0.000 2.409 153 V HA 0.308 4.428 4.120 0.000 0.000 0.291 153 V C 0.577 176.705 176.094 0.056 0.000 1.020 153 V CA -0.475 61.853 62.300 0.047 0.000 0.848 153 V CB 1.359 33.207 31.823 0.042 0.000 0.990 153 V HN 0.955 nan 8.190 nan 0.000 0.430 154 S N 5.004 120.739 115.700 0.057 0.000 2.081 154 S HA 0.308 4.778 4.470 0.000 0.000 0.167 154 S C 0.757 175.377 174.600 0.033 0.000 1.409 154 S CA 0.433 58.660 58.200 0.046 0.000 2.079 154 S CB -0.277 62.947 63.200 0.041 0.000 0.384 154 S HN 1.126 nan 8.310 nan 0.000 0.360 155 G N -2.153 106.661 108.800 0.024 0.000 2.441 155 G HA2 0.582 4.542 3.960 0.000 0.000 0.334 155 G HA3 0.582 4.542 3.960 0.000 0.000 0.334 155 G C -0.134 174.755 174.900 -0.018 0.000 1.161 155 G CA -0.847 44.255 45.100 0.003 0.000 0.935 155 G HN 0.551 nan 8.290 nan 0.000 0.488 156 R N -0.799 119.666 120.500 -0.059 0.000 3.437 156 R HA -0.140 4.200 4.340 0.000 0.000 0.471 156 R C 0.425 176.597 176.300 -0.213 0.000 0.961 156 R CA -0.004 56.010 56.100 -0.143 0.000 1.099 156 R CB -1.973 28.242 30.300 -0.140 0.000 1.847 156 R HN 0.661 nan 8.270 nan 0.000 0.491 157 I N 1.125 121.628 120.570 -0.111 0.000 2.906 157 I HA -0.149 4.021 4.170 0.000 0.000 0.301 157 I C 1.735 177.772 176.117 -0.132 0.000 1.221 157 I CA 2.189 63.438 61.300 -0.085 0.000 1.435 157 I CB 0.174 38.157 38.000 -0.028 0.000 1.345 157 I HN 0.574 nan 8.210 nan 0.000 0.558 158 G N 4.386 113.117 108.800 -0.115 0.000 2.212 158 G HA2 -0.231 3.729 3.960 0.000 0.000 0.266 158 G HA3 -0.231 3.729 3.960 0.000 0.000 0.266 158 G C 0.972 175.728 174.900 -0.241 0.000 0.978 158 G CA 0.196 45.241 45.100 -0.092 0.000 0.632 158 G HN 1.786 nan 8.290 nan 0.000 0.537 159 G N -1.276 107.145 108.800 -0.632 0.000 2.142 159 G HA2 0.293 4.253 3.960 0.000 0.000 0.225 159 G HA3 0.293 4.253 3.960 0.000 0.000 0.225 159 G C 0.519 175.167 174.900 -0.420 0.000 1.015 159 G CA 1.018 45.453 45.100 -1.109 0.000 0.716 159 G HN 2.271 nan 8.290 nan 0.000 0.508 160 A N -0.484 122.177 122.820 -0.265 0.000 2.293 160 A HA 0.784 5.104 4.320 0.000 0.000 0.302 160 A C 0.858 178.377 177.584 -0.108 0.000 1.119 160 A CA 0.492 52.451 52.037 -0.130 0.000 0.823 160 A CB 0.737 19.686 19.000 -0.086 0.000 1.097 160 A HN 0.453 nan 8.150 nan 0.000 0.491 161 E N -0.347 119.818 120.200 -0.059 0.000 2.505 161 E HA -0.059 4.291 4.350 0.000 0.000 0.197 161 E C -0.143 176.438 176.600 -0.032 0.000 1.111 161 E CA 0.264 56.642 56.400 -0.038 0.000 0.887 161 E CB 0.101 29.792 29.700 -0.016 0.000 0.913 161 E HN 0.483 nan 8.360 nan 0.000 0.517 162 Q N 0.343 120.119 119.800 -0.040 0.000 2.706 162 Q HA 0.325 4.665 4.340 0.000 0.000 0.250 162 Q C -1.211 174.772 176.000 -0.029 0.000 1.120 162 Q CA -0.474 55.312 55.803 -0.029 0.000 0.972 162 Q CB 0.623 29.346 28.738 -0.024 0.000 1.173 162 Q HN 0.247 nan 8.270 nan 0.000 0.522 163 A N 3.779 126.584 122.820 -0.025 0.000 2.547 163 A HA -0.034 4.286 4.320 0.000 0.000 0.269 163 A C 0.154 177.732 177.584 -0.010 0.000 1.041 163 A CA 0.738 52.764 52.037 -0.017 0.000 0.855 163 A CB -0.067 18.928 19.000 -0.007 0.000 0.934 163 A HN 0.661 nan 8.150 nan 0.000 0.521 164 R N 1.043 121.538 120.500 -0.007 0.000 3.067 164 R HA 0.765 5.105 4.340 0.000 0.000 0.222 164 R C -0.673 175.638 176.300 0.018 0.000 1.551 164 R CA -0.684 55.418 56.100 0.003 0.000 1.034 164 R CB 0.958 31.259 30.300 0.002 0.000 1.889 164 R HN 0.505 nan 8.270 nan 0.000 0.526 165 T N 1.160 115.734 114.554 0.033 0.000 3.170 165 T HA 0.131 4.481 4.350 0.000 0.000 0.315 165 T C -1.628 173.130 174.700 0.096 0.000 0.967 165 T CA -0.491 61.647 62.100 0.062 0.000 1.024 165 T CB 1.352 70.259 68.868 0.064 0.000 1.018 165 T HN 0.286 nan 8.240 nan 0.000 0.449 166 E N 2.676 122.939 120.200 0.105 0.000 2.115 166 E HA 0.455 4.805 4.350 0.000 0.000 0.282 166 E C -1.438 175.286 176.600 0.206 0.000 0.987 166 E CA -0.475 56.006 56.400 0.134 0.000 0.797 166 E CB 0.635 30.386 29.700 0.086 0.000 1.086 166 E HN 0.615 nan 8.360 nan 0.000 0.397 167 W N 4.201 125.509 121.300 0.013 0.000 2.632 167 W HA 0.695 5.355 4.660 0.000 0.000 0.328 167 W C -1.362 175.171 176.519 0.023 0.000 1.044 167 W CA -0.649 56.709 57.345 0.021 0.000 1.225 167 W CB 1.280 30.755 29.460 0.025 0.000 1.396 167 W HN 0.581 nan 8.180 nan 0.000 0.499 168 A N 4.314 127.040 122.820 -0.157 0.000 2.511 168 A HA 0.738 5.058 4.320 0.000 0.000 0.292 168 A C -1.629 175.703 177.584 -0.420 0.000 1.045 168 A CA -0.155 51.787 52.037 -0.158 0.000 0.870 168 A CB 0.229 19.242 19.000 0.022 0.000 1.361 168 A HN 1.338 nan 8.150 nan 0.000 0.396 169 A N 1.735 124.254 122.820 -0.502 0.000 2.515 169 A HA 0.929 5.249 4.320 0.000 0.000 0.296 169 A C -0.741 176.764 177.584 -0.132 0.000 1.094 169 A CA -0.540 51.289 52.037 -0.347 0.000 0.718 169 A CB 1.737 20.443 19.000 -0.491 0.000 1.307 169 A HN 0.935 nan 8.150 nan 0.000 0.408 170 Q N -0.153 119.605 119.800 -0.071 0.000 2.305 170 Q HA 0.547 4.887 4.340 0.000 0.000 0.271 170 Q C 0.190 176.195 176.000 0.009 0.000 1.046 170 Q CA 0.385 56.182 55.803 -0.010 0.000 0.798 170 Q CB 2.023 30.762 28.738 0.002 0.000 1.286 170 Q HN 2.174 nan 8.270 nan 0.000 0.435 171 G N 2.743 111.559 108.800 0.026 0.000 2.785 171 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 171 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 171 G C -1.171 173.743 174.900 0.024 0.000 1.251 171 G CA -0.768 44.358 45.100 0.043 0.000 1.129 171 G HN 0.487 nan 8.290 nan 0.000 0.573 172 R N -0.307 120.194 120.500 0.002 0.000 2.518 172 R HA 0.539 4.879 4.340 0.000 0.000 0.287 172 R C -1.438 174.633 176.300 -0.382 0.000 1.135 172 R CA -0.333 55.692 56.100 -0.126 0.000 0.967 172 R CB 1.989 32.237 30.300 -0.086 0.000 1.212 172 R HN 0.799 nan 8.270 nan 0.000 0.422 173 V N 4.064 123.780 119.914 -0.330 0.000 2.538 173 V HA 0.240 4.360 4.120 0.000 0.000 0.265 173 V C -2.099 173.826 176.094 -0.280 0.000 0.977 173 V CA -1.231 60.834 62.300 -0.390 0.000 0.852 173 V CB 1.577 33.310 31.823 -0.151 0.000 1.058 173 V HN 0.580 nan 8.190 nan 0.000 0.462 174 P HA 0.276 nan 4.420 nan 0.000 0.256 174 P C 0.404 177.679 177.300 -0.042 0.000 1.689 174 P CA -0.253 62.770 63.100 -0.130 0.000 1.124 174 P CB 1.287 32.912 31.700 -0.125 0.000 1.766 175 L N 1.813 123.012 121.223 -0.040 0.000 2.633 175 L HA -0.055 4.285 4.340 0.000 0.000 0.235 175 L C 1.797 178.660 176.870 -0.011 0.000 1.163 175 L CA 1.397 56.188 54.840 -0.080 0.000 0.859 175 L CB -1.248 40.657 42.059 -0.257 0.000 0.973 175 L HN 0.387 nan 8.230 nan 0.000 0.451 176 H N -2.275 116.807 119.070 0.020 0.000 2.516 176 H HA 0.161 4.717 4.556 0.000 0.000 0.284 176 H C 0.657 176.129 175.328 0.240 0.000 0.999 176 H CA 0.270 56.379 56.048 0.102 0.000 1.303 176 H CB 0.253 30.031 29.762 0.026 0.000 1.452 176 H HN 0.104 nan 8.280 nan 0.000 0.530 177 T N 2.969 117.667 114.554 0.239 0.000 2.870 177 T HA -0.001 4.349 4.350 0.000 0.000 0.300 177 T C 1.232 175.990 174.700 0.097 0.000 0.989 177 T CA -0.292 61.898 62.100 0.149 0.000 1.139 177 T CB 0.918 69.846 68.868 0.099 0.000 0.920 177 T HN 0.059 nan 8.240 nan 0.000 0.537 178 L N 3.570 124.781 121.223 -0.021 0.000 1.988 178 L HA -0.063 4.277 4.340 0.000 0.000 0.207 178 L C 2.845 179.678 176.870 -0.062 0.000 1.071 178 L CA 1.740 56.474 54.840 -0.175 0.000 0.744 178 L CB -1.417 40.484 42.059 -0.263 0.000 0.893 178 L HN 0.757 nan 8.230 nan 0.000 0.433 179 R N 1.143 121.636 120.500 -0.012 0.000 2.185 179 R HA -0.209 4.131 4.340 0.000 0.000 0.247 179 R C 2.010 178.354 176.300 0.074 0.000 1.159 179 R CA 1.433 57.547 56.100 0.023 0.000 0.988 179 R CB -1.070 29.253 30.300 0.039 0.000 0.871 179 R HN 0.235 nan 8.270 nan 0.000 0.458 180 A N 2.491 125.395 122.820 0.139 0.000 2.004 180 A HA -0.394 3.926 4.320 0.000 0.000 0.229 180 A C 1.141 178.862 177.584 0.229 0.000 1.455 180 A CA 2.189 54.398 52.037 0.286 0.000 0.709 180 A CB -1.160 17.978 19.000 0.230 0.000 0.835 180 A HN 0.824 nan 8.150 nan 0.000 0.514 181 N N -1.493 117.274 118.700 0.112 0.000 2.608 181 N HA -0.153 4.587 4.740 0.000 0.000 0.273 181 N C -0.770 174.804 175.510 0.107 0.000 1.133 181 N CA 1.291 54.380 53.050 0.064 0.000 0.726 181 N CB -1.732 36.755 38.487 0.001 0.000 0.890 181 N HN 0.624 nan 8.380 nan 0.000 0.548 182 I N 0.646 121.307 120.570 0.152 0.000 2.499 182 I HA 0.237 4.407 4.170 0.000 0.000 0.288 182 I C -0.149 176.080 176.117 0.186 0.000 1.048 182 I CA -0.993 60.427 61.300 0.201 0.000 1.062 182 I CB 1.657 39.810 38.000 0.255 0.000 1.238 182 I HN 0.170 nan 8.210 nan 0.000 0.426 183 D N 5.191 125.697 120.400 0.178 0.000 2.225 183 D HA 0.183 4.823 4.640 0.000 0.000 0.248 183 D C -1.307 175.149 176.300 0.260 0.000 1.096 183 D CA 0.177 54.285 54.000 0.180 0.000 0.863 183 D CB 0.922 41.785 40.800 0.106 0.000 1.156 183 D HN 0.346 nan 8.370 nan 0.000 0.450 184 Y N 2.382 122.773 120.300 0.152 0.000 2.352 184 Y HA 0.625 5.175 4.550 0.000 0.000 0.339 184 Y C -0.377 175.577 175.900 0.089 0.000 0.992 184 Y CA -0.570 57.630 58.100 0.167 0.000 1.100 184 Y CB 1.528 40.130 38.460 0.237 0.000 1.192 184 Y HN 0.359 nan 8.280 nan 0.000 0.458 185 G N 5.041 113.456 108.800 -0.640 0.000 2.620 185 G HA2 0.558 4.518 3.960 0.000 0.000 0.301 185 G HA3 0.558 4.518 3.960 0.000 0.000 0.301 185 G C -2.517 172.001 174.900 -0.637 0.000 1.347 185 G CA -0.789 43.977 45.100 -0.557 0.000 0.971 185 G HN 0.714 nan 8.290 nan 0.000 0.488 186 F N 1.283 120.892 119.950 -0.568 0.000 2.604 186 F HA 0.799 5.326 4.527 0.000 0.000 0.316 186 F C -0.662 175.013 175.800 -0.207 0.000 1.136 186 F CA -0.915 56.852 58.000 -0.389 0.000 0.989 186 F CB 1.613 40.391 39.000 -0.371 0.000 1.258 186 F HN 0.868 nan 8.300 nan 0.000 0.451 187 A N 5.687 127.873 122.820 -1.057 0.000 2.423 187 A HA 0.687 5.007 4.320 0.000 0.000 0.304 187 A C -0.321 176.688 177.584 -0.959 0.000 1.104 187 A CA -0.832 50.629 52.037 -0.961 0.000 0.757 187 A CB 1.300 20.030 19.000 -0.450 0.000 1.313 187 A HN 0.896 nan 8.150 nan 0.000 0.423 188 L N 0.760 121.617 121.223 -0.611 0.000 2.013 188 L HA 0.341 4.681 4.340 0.000 0.000 0.204 188 L C 1.142 177.956 176.870 -0.094 0.000 1.081 188 L CA 1.909 56.603 54.840 -0.242 0.000 0.751 188 L CB -1.083 40.897 42.059 -0.132 0.000 0.901 188 L HN 1.560 nan 8.230 nan 0.000 0.440 189 A N 0.620 123.381 122.820 -0.099 0.000 2.427 189 A HA -0.083 4.237 4.320 0.000 0.000 0.680 189 A C -0.147 177.433 177.584 -0.008 0.000 0.175 189 A CA -0.274 51.741 52.037 -0.036 0.000 0.091 189 A CB -1.373 17.632 19.000 0.009 0.000 3.937 189 A HN 0.489 nan 8.150 nan 0.000 0.543 190 R N 2.530 123.016 120.500 -0.023 0.000 2.666 190 R HA 0.485 4.825 4.340 0.000 0.000 0.275 190 R C 0.989 177.275 176.300 -0.022 0.000 1.266 190 R CA 0.152 56.241 56.100 -0.017 0.000 1.401 190 R CB 0.762 31.040 30.300 -0.036 0.000 1.145 190 R HN 0.975 nan 8.270 nan 0.000 0.581 191 T N -2.779 111.764 114.554 -0.020 0.000 2.960 191 T HA 0.208 4.558 4.350 0.000 0.000 0.279 191 T C 1.055 175.666 174.700 -0.149 0.000 1.171 191 T CA -0.164 61.873 62.100 -0.105 0.000 0.952 191 T CB 0.783 69.548 68.868 -0.172 0.000 2.127 191 T HN 0.149 nan 8.240 nan 0.000 0.573 192 T N 0.440 114.791 114.554 -0.337 0.000 3.044 192 T HA 0.216 4.566 4.350 0.000 0.000 0.260 192 T C -0.748 173.868 174.700 -0.141 0.000 1.019 192 T CA -0.195 61.758 62.100 -0.245 0.000 0.921 192 T CB -0.264 68.456 68.868 -0.247 0.000 1.053 192 T HN 0.696 nan 8.240 nan 0.000 0.533 193 Y N 0.774 121.083 120.300 0.015 0.000 2.747 193 Y HA 0.674 5.224 4.550 0.000 0.000 0.362 193 Y C 0.652 176.562 175.900 0.017 0.000 1.026 193 Y CA -2.414 55.695 58.100 0.015 0.000 1.135 193 Y CB -0.480 37.989 38.460 0.016 0.000 1.175 193 Y HN 0.183 nan 8.280 nan 0.000 0.643 194 G N 0.136 109.061 108.800 0.209 0.000 2.750 194 G HA2 -0.082 3.878 3.960 0.000 0.000 0.228 194 G HA3 -0.082 3.878 3.960 0.000 0.000 0.228 194 G C -0.378 174.619 174.900 0.162 0.000 1.367 194 G CA -0.286 44.903 45.100 0.148 0.000 0.871 194 G HN 0.617 nan 8.290 nan 0.000 0.560 195 V N -0.836 119.149 119.914 0.119 0.000 6.597 195 V HA 0.886 5.006 4.120 0.000 0.000 0.271 195 V C 0.986 177.152 176.094 0.119 0.000 1.646 195 V CA 0.174 62.540 62.300 0.109 0.000 0.583 195 V CB 0.783 32.654 31.823 0.080 0.000 1.516 195 V HN 1.132 nan 8.190 nan 0.000 0.369 196 L N -1.278 120.008 121.223 0.106 0.000 2.912 196 L HA 0.768 5.108 4.340 0.000 0.000 0.233 196 L C -0.619 176.339 176.870 0.147 0.000 1.105 196 L CA 0.619 55.523 54.840 0.105 0.000 1.336 196 L CB 0.901 43.017 42.059 0.094 0.000 1.612 196 L HN 0.872 nan 8.230 nan 0.000 0.441 197 G N 0.750 109.656 108.800 0.177 0.000 3.391 197 G HA2 0.409 4.369 3.960 0.000 0.000 0.257 197 G HA3 0.409 4.369 3.960 0.000 0.000 0.257 197 G C -1.487 173.570 174.900 0.261 0.000 3.853 197 G CA -0.243 45.044 45.100 0.312 0.000 0.453 197 G HN 0.250 nan 8.290 nan 0.000 0.287 198 V N 1.488 121.584 119.914 0.303 0.000 2.432 198 V HA 0.516 4.636 4.120 0.000 0.000 0.271 198 V C 0.376 176.597 176.094 0.213 0.000 1.046 198 V CA -0.383 62.007 62.300 0.149 0.000 0.945 198 V CB 1.054 32.880 31.823 0.005 0.000 0.992 198 V HN 0.497 nan 8.190 nan 0.000 0.471 199 K N 3.033 123.431 120.400 -0.003 0.000 2.267 199 K HA 0.901 5.221 4.320 0.000 0.000 0.246 199 K C -0.587 175.780 176.600 -0.389 0.000 0.954 199 K CA -0.697 55.479 56.287 -0.185 0.000 0.824 199 K CB 2.551 34.928 32.500 -0.205 0.000 1.167 199 K HN 0.791 nan 8.250 nan 0.000 0.431 200 A N 2.245 124.731 122.820 -0.557 0.000 2.422 200 A HA 0.611 4.931 4.320 0.000 0.000 0.302 200 A C -1.781 175.579 177.584 -0.373 0.000 1.041 200 A CA -0.616 51.153 52.037 -0.447 0.000 0.708 200 A CB 0.725 19.573 19.000 -0.255 0.000 1.257 200 A HN 0.719 nan 8.150 nan 0.000 0.414 201 Y N 2.385 122.704 120.300 0.031 0.000 2.361 201 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 201 Y C -0.235 175.701 175.900 0.059 0.000 0.965 201 Y CA -0.874 57.270 58.100 0.074 0.000 1.091 201 Y CB 2.084 40.572 38.460 0.046 0.000 1.182 201 Y HN 0.468 nan 8.280 nan 0.000 0.450 202 I N 4.602 125.328 120.570 0.260 0.000 2.439 202 I HA 0.142 4.312 4.170 0.000 0.000 0.283 202 I C -0.867 175.402 176.117 0.252 0.000 1.023 202 I CA -0.666 60.749 61.300 0.191 0.000 1.100 202 I CB 1.326 39.398 38.000 0.119 0.000 1.238 202 I HN 0.461 nan 8.210 nan 0.000 0.445 203 F N 6.844 126.832 119.950 0.062 0.000 2.429 203 F HA 0.449 4.976 4.527 0.000 0.000 0.348 203 F C -0.096 175.728 175.800 0.039 0.000 1.109 203 F CA 0.146 58.175 58.000 0.049 0.000 1.232 203 F CB 0.766 39.789 39.000 0.039 0.000 1.157 203 F HN 0.329 nan 8.300 nan 0.000 0.564 204 L N 2.657 123.621 121.223 -0.432 0.000 2.756 204 L HA 0.606 4.946 4.340 0.000 0.000 0.220 204 L C 0.838 177.288 176.870 -0.700 0.000 1.797 204 L CA -0.631 53.962 54.840 -0.412 0.000 2.814 204 L CB -0.389 41.567 42.059 -0.172 0.000 2.634 204 L HN 0.608 nan 8.230 nan 0.000 0.723 205 G N -0.944 107.608 108.800 -0.414 0.000 2.502 205 G HA2 0.396 4.356 3.960 0.000 0.000 0.305 205 G HA3 0.396 4.356 3.960 0.000 0.000 0.305 205 G C -0.463 174.269 174.900 -0.280 0.000 1.190 205 G CA -0.152 44.750 45.100 -0.329 0.000 0.933 205 G HN 0.434 nan 8.290 nan 0.000 0.503 206 E N -0.978 119.138 120.200 -0.140 0.000 3.349 206 E HA 0.254 4.604 4.350 0.000 0.000 0.412 206 E C 2.229 178.833 176.600 0.007 0.000 0.363 206 E CA 0.036 56.433 56.400 -0.004 0.000 2.411 206 E CB 0.115 29.853 29.700 0.063 0.000 2.217 206 E HN 0.133 nan 8.360 nan 0.000 0.453 207 V N -0.210 119.717 119.914 0.021 0.000 2.475 207 V HA -0.421 3.699 4.120 0.000 0.000 0.215 207 V C 1.184 177.283 176.094 0.009 0.000 0.980 207 V CA 2.881 65.190 62.300 0.015 0.000 1.093 207 V CB -1.623 30.204 31.823 0.008 0.000 0.968 207 V HN 0.665 nan 8.190 nan 0.000 0.492 208 I N 0.000 120.569 120.570 -0.001 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494