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 1znp_1_F DATA FIRST_RESID 6 DATA SEQUENCE SAQAIIRELG LEPHPEGGFY HQTFRDKAGG ERGHSTAIYY LLEKGVRSHW DATA SEQUENCE HRVTDAVEVW HYYAGAPIAL HLSQDGREVQ TFTLGPAILE GERPQVIVPA DATA SEQUENCE NCWQSAESLG DFTLVGCTVS PGFAFSSFVX AEPGWSPGD 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.271 174.600 -0.548 0.000 1.055 6 S CA 0.000 57.978 58.200 -0.371 0.000 1.107 6 S CB 0.000 63.071 63.200 -0.216 0.000 0.593 7 A N 4.403 126.736 122.820 -0.811 0.000 1.944 7 A HA -0.269 4.052 4.320 0.001 0.000 0.222 7 A C 2.099 179.389 177.584 -0.489 0.000 1.237 7 A CA 2.527 54.073 52.037 -0.819 0.000 0.668 7 A CB -0.807 17.895 19.000 -0.497 0.000 0.830 7 A HN 0.888 nan 8.150 nan 0.000 0.471 8 Q N -0.810 118.775 119.800 -0.359 0.000 2.046 8 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 8 Q C 2.440 178.276 176.000 -0.274 0.000 0.975 8 Q CA 1.664 57.287 55.803 -0.300 0.000 0.836 8 Q CB -1.063 27.549 28.738 -0.210 0.000 0.896 8 Q HN 0.712 nan 8.270 nan 0.000 0.428 9 A N 1.486 124.157 122.820 -0.249 0.000 1.940 9 A HA -0.158 4.162 4.320 0.001 0.000 0.219 9 A C 2.137 179.589 177.584 -0.221 0.000 1.176 9 A CA 1.197 53.112 52.037 -0.204 0.000 0.631 9 A CB -0.467 18.428 19.000 -0.175 0.000 0.814 9 A HN 0.243 nan 8.150 nan 0.000 0.446 10 I N 0.156 120.557 120.570 -0.282 0.000 2.142 10 I HA -0.234 3.937 4.170 0.001 0.000 0.240 10 I C 2.448 178.418 176.117 -0.245 0.000 1.078 10 I CA 1.253 62.395 61.300 -0.263 0.000 1.343 10 I CB -1.374 36.444 38.000 -0.304 0.000 1.046 10 I HN 0.317 nan 8.210 nan 0.000 0.405 11 I N 0.473 120.875 120.570 -0.279 0.000 2.194 11 I HA -0.350 3.820 4.170 0.001 0.000 0.246 11 I C 2.787 178.782 176.117 -0.204 0.000 1.093 11 I CA 1.410 62.550 61.300 -0.267 0.000 1.355 11 I CB -0.491 37.257 38.000 -0.422 0.000 1.046 11 I HN 0.205 nan 8.210 nan 0.000 0.413 12 R N 1.170 121.553 120.500 -0.194 0.000 2.057 12 R HA -0.132 4.209 4.340 0.001 0.000 0.229 12 R C 2.229 178.441 176.300 -0.145 0.000 1.136 12 R CA 1.506 57.514 56.100 -0.152 0.000 0.952 12 R CB -0.517 29.702 30.300 -0.135 0.000 0.848 12 R HN 0.158 nan 8.270 nan 0.000 0.430 13 E N 0.304 120.414 120.200 -0.151 0.000 2.153 13 E HA -0.120 4.231 4.350 0.001 0.000 0.194 13 E C 1.604 178.112 176.600 -0.153 0.000 0.988 13 E CA 1.192 57.509 56.400 -0.139 0.000 0.811 13 E CB 0.053 29.671 29.700 -0.136 0.000 0.746 13 E HN 0.409 nan 8.360 nan 0.000 0.466 14 L N -1.085 120.024 121.223 -0.190 0.000 2.616 14 L HA 0.219 4.559 4.340 0.001 0.000 0.229 14 L C 1.020 177.758 176.870 -0.220 0.000 1.110 14 L CA 0.294 55.011 54.840 -0.204 0.000 0.884 14 L CB 0.150 42.014 42.059 -0.325 0.000 1.115 14 L HN 0.095 nan 8.230 nan 0.000 0.481 15 G N 1.844 110.514 108.800 -0.217 0.000 2.351 15 G HA2 -0.239 3.722 3.960 0.001 0.000 0.297 15 G HA3 -0.239 3.722 3.960 0.001 0.000 0.297 15 G C -0.368 174.385 174.900 -0.245 0.000 1.054 15 G CA -0.241 44.704 45.100 -0.259 0.000 1.123 15 G HN 0.054 nan 8.290 nan 0.000 0.512 16 L N -0.025 121.142 121.223 -0.095 0.000 2.399 16 L HA 0.709 5.050 4.340 0.001 0.000 0.266 16 L C 0.743 177.705 176.870 0.153 0.000 1.114 16 L CA -0.215 54.661 54.840 0.060 0.000 0.804 16 L CB 1.079 43.216 42.059 0.130 0.000 1.146 16 L HN 0.509 nan 8.230 nan 0.000 0.451 17 E N 1.706 122.038 120.200 0.219 0.000 2.393 17 E HA 0.432 4.783 4.350 0.001 0.000 0.273 17 E C -2.524 174.237 176.600 0.269 0.000 0.918 17 E CA -2.105 54.442 56.400 0.245 0.000 0.773 17 E CB 1.644 31.385 29.700 0.068 0.000 1.275 17 E HN 0.315 nan 8.360 nan 0.000 0.451 18 P HA -0.117 nan 4.420 nan 0.000 0.264 18 P C -0.969 176.386 177.300 0.091 0.000 1.179 18 P CA 0.643 63.606 63.100 -0.229 0.000 0.763 18 P CB 0.328 31.917 31.700 -0.185 0.000 0.806 19 H N 4.542 123.577 119.070 -0.058 0.000 2.469 19 H HA 0.254 4.811 4.556 0.001 0.000 0.342 19 H C -1.754 173.508 175.328 -0.110 0.000 1.115 19 H CA -2.269 53.731 56.048 -0.080 0.000 1.204 19 H CB 1.456 31.134 29.762 -0.140 0.000 1.492 19 H HN 0.212 nan 8.280 nan 0.000 0.499 20 P HA -0.196 nan 4.420 nan 0.000 0.216 20 P C 0.727 178.138 177.300 0.184 0.000 1.154 20 P CA 1.791 64.959 63.100 0.114 0.000 0.865 20 P CB 0.155 31.931 31.700 0.127 0.000 0.789 21 E N -0.686 119.673 120.200 0.264 0.000 2.463 21 E HA 0.262 4.613 4.350 0.001 0.000 0.191 21 E C 0.593 176.935 176.600 -0.430 0.000 1.083 21 E CA 0.148 56.475 56.400 -0.122 0.000 0.872 21 E CB -0.610 28.936 29.700 -0.256 0.000 0.966 21 E HN 0.098 nan 8.360 nan 0.000 0.491 22 G N -0.405 108.256 108.800 -0.231 0.000 2.692 22 G HA2 0.246 4.207 3.960 0.001 0.000 0.686 22 G HA3 0.246 4.207 3.960 0.001 0.000 0.686 22 G C 0.294 175.177 174.900 -0.028 0.000 1.243 22 G CA -0.583 44.414 45.100 -0.171 0.000 0.782 22 G HN 1.043 nan 8.290 nan 0.000 0.625 23 G N -0.755 107.976 108.800 -0.115 0.000 2.685 23 G HA2 0.407 4.368 3.960 0.001 0.000 0.387 23 G HA3 0.407 4.368 3.960 0.001 0.000 0.387 23 G C -0.517 174.222 174.900 -0.268 0.000 1.324 23 G CA 0.123 45.145 45.100 -0.130 0.000 0.878 23 G HN 1.814 nan 8.290 nan 0.000 0.527 24 F N 0.368 120.282 119.950 -0.060 0.000 2.546 24 F HA 0.843 5.371 4.527 0.001 0.000 0.320 24 F C 0.575 176.546 175.800 0.285 0.000 1.076 24 F CA -0.098 57.986 58.000 0.140 0.000 0.928 24 F CB 1.977 41.009 39.000 0.052 0.000 1.189 24 F HN 0.880 nan 8.300 nan 0.000 0.465 25 Y N -0.409 120.106 120.300 0.359 0.000 2.896 25 Y HA 0.798 5.348 4.550 0.000 0.000 0.317 25 Y C -1.790 174.324 175.900 0.356 0.000 1.444 25 Y CA -1.361 56.968 58.100 0.380 0.000 1.084 25 Y CB 2.039 40.779 38.460 0.465 0.000 1.382 25 Y HN 0.652 nan 8.280 nan 0.000 0.471 26 H N 0.637 119.643 119.070 -0.105 0.000 3.218 26 H HA 0.160 4.716 4.556 0.001 0.000 0.300 26 H C -1.747 173.559 175.328 -0.036 0.000 1.304 26 H CA -0.633 55.251 56.048 -0.273 0.000 1.562 26 H CB 1.143 30.880 29.762 -0.041 0.000 2.216 26 H HN 0.906 nan 8.280 nan 0.000 0.371 27 Q N 2.898 122.411 119.800 -0.478 0.000 2.330 27 Q HA 0.219 4.560 4.340 0.001 0.000 0.279 27 Q C 0.191 175.891 176.000 -0.500 0.000 1.024 27 Q CA 1.095 56.709 55.803 -0.315 0.000 0.900 27 Q CB 0.754 29.383 28.738 -0.182 0.000 1.221 27 Q HN 0.825 nan 8.270 nan 0.000 0.396 28 T N 1.288 115.698 114.554 -0.240 0.000 3.040 28 T HA 0.289 4.640 4.350 0.001 0.000 0.266 28 T C -0.344 174.385 174.700 0.048 0.000 1.005 28 T CA -0.329 61.683 62.100 -0.146 0.000 0.906 28 T CB 0.196 68.960 68.868 -0.174 0.000 1.082 28 T HN 0.440 nan 8.240 nan 0.000 0.531 29 F N 0.886 120.743 119.950 -0.154 0.000 2.669 29 F HA 0.586 5.113 4.527 0.001 0.000 0.315 29 F C -1.739 174.017 175.800 -0.073 0.000 1.109 29 F CA -1.135 56.805 58.000 -0.101 0.000 1.028 29 F CB 1.448 40.388 39.000 -0.100 0.000 1.287 29 F HN -0.001 nan 8.300 nan 0.000 0.452 30 R N 4.548 124.497 120.500 -0.917 0.000 2.500 30 R HA 0.252 4.592 4.340 0.001 0.000 0.299 30 R C -1.572 174.095 176.300 -1.055 0.000 1.038 30 R CA -0.655 54.987 56.100 -0.764 0.000 0.903 30 R CB 1.041 31.136 30.300 -0.343 0.000 1.177 30 R HN 0.711 nan 8.270 nan 0.000 0.455 31 D N 3.350 123.110 120.400 -1.068 0.000 2.472 31 D HA -0.039 4.601 4.640 0.001 0.000 0.248 31 D C 0.406 176.568 176.300 -0.229 0.000 1.174 31 D CA 0.403 54.089 54.000 -0.524 0.000 0.883 31 D CB 1.092 41.884 40.800 -0.014 0.000 1.149 31 D HN 0.366 nan 8.370 nan 0.000 0.488 32 K N 1.885 122.202 120.400 -0.139 0.000 2.643 32 K HA 0.092 4.412 4.320 0.001 0.000 0.193 32 K C 0.011 176.596 176.600 -0.024 0.000 1.027 32 K CA 0.117 56.360 56.287 -0.073 0.000 1.033 32 K CB -0.119 32.360 32.500 -0.035 0.000 0.827 32 K HN 0.370 nan 8.250 nan 0.000 0.500 33 A N -0.482 122.345 122.820 0.012 0.000 2.414 33 A HA 0.632 4.952 4.320 0.001 0.000 0.306 33 A C 0.237 177.797 177.584 -0.039 0.000 1.054 33 A CA -0.087 51.986 52.037 0.060 0.000 0.724 33 A CB 1.445 20.551 19.000 0.177 0.000 1.267 33 A HN 0.214 nan 8.150 nan 0.000 0.418 34 G N 0.796 109.465 108.800 -0.218 0.000 2.520 34 G HA2 0.537 4.498 3.960 0.001 0.000 0.264 34 G HA3 0.537 4.498 3.960 0.001 0.000 0.264 34 G C 1.304 175.965 174.900 -0.399 0.000 1.140 34 G CA 0.570 45.261 45.100 -0.682 0.000 1.012 34 G HN 3.141 nan 8.290 nan 0.000 0.511 35 G N -0.647 108.027 108.800 -0.210 0.000 2.710 35 G HA2 0.210 4.170 3.960 0.001 0.000 0.668 35 G HA3 0.210 4.170 3.960 0.001 0.000 0.668 35 G C 0.290 175.123 174.900 -0.112 0.000 1.320 35 G CA 0.593 45.608 45.100 -0.142 0.000 0.860 35 G HN 0.873 nan 8.290 nan 0.000 0.538 36 E N -0.037 120.113 120.200 -0.083 0.000 2.230 36 E HA 0.028 4.378 4.350 0.001 0.000 0.192 36 E C 2.583 179.137 176.600 -0.075 0.000 0.987 36 E CA 1.355 57.714 56.400 -0.069 0.000 0.841 36 E CB -0.085 29.587 29.700 -0.048 0.000 0.783 36 E HN 0.642 nan 8.360 nan 0.000 0.481 37 R N -0.153 120.299 120.500 -0.080 0.000 2.275 37 R HA 0.198 4.538 4.340 0.001 0.000 0.199 37 R C 0.775 177.018 176.300 -0.096 0.000 0.989 37 R CA 0.705 56.760 56.100 -0.075 0.000 1.016 37 R CB -0.247 30.012 30.300 -0.068 0.000 0.918 37 R HN 0.026 nan 8.270 nan 0.000 0.473 38 G N 0.539 109.267 108.800 -0.121 0.000 2.796 38 G HA2 -0.263 3.697 3.960 0.001 0.000 0.571 38 G HA3 -0.263 3.697 3.960 0.001 0.000 0.571 38 G C -0.276 174.558 174.900 -0.109 0.000 1.370 38 G CA -0.061 44.960 45.100 -0.131 0.000 0.856 38 G HN 0.360 nan 8.290 nan 0.000 0.538 39 H N 0.038 119.091 119.070 -0.028 0.000 2.512 39 H HA 0.362 4.918 4.556 0.001 0.000 0.279 39 H C 1.211 176.560 175.328 0.036 0.000 0.999 39 H CA 1.762 57.817 56.048 0.012 0.000 1.283 39 H CB 0.421 30.204 29.762 0.036 0.000 1.421 39 H HN 0.506 nan 8.280 nan 0.000 0.554 40 S N -1.246 114.547 115.700 0.155 0.000 2.595 40 S HA 0.343 4.813 4.470 0.001 0.000 0.270 40 S C -0.805 173.854 174.600 0.099 0.000 1.145 40 S CA -0.694 57.601 58.200 0.159 0.000 0.825 40 S CB 2.291 65.639 63.200 0.247 0.000 1.107 40 S HN 0.327 nan 8.310 nan 0.000 0.461 41 T N -0.929 113.703 114.554 0.129 0.000 2.903 41 T HA 0.910 5.260 4.350 0.001 0.000 0.299 41 T C -0.895 173.904 174.700 0.165 0.000 1.093 41 T CA -0.863 61.291 62.100 0.090 0.000 1.002 41 T CB 1.834 70.705 68.868 0.005 0.000 1.127 41 T HN 0.984 nan 8.240 nan 0.000 0.488 42 A N 1.606 124.531 122.820 0.176 0.000 2.371 42 A HA 0.856 5.177 4.320 0.001 0.000 0.311 42 A C -1.227 176.333 177.584 -0.040 0.000 1.068 42 A CA -0.747 51.327 52.037 0.061 0.000 0.744 42 A CB 0.836 19.865 19.000 0.047 0.000 1.239 42 A HN 0.772 nan 8.150 nan 0.000 0.435 43 I N 0.541 121.067 120.570 -0.073 0.000 2.828 43 I HA 0.413 4.583 4.170 0.001 0.000 0.302 43 I C -1.074 175.080 176.117 0.060 0.000 1.101 43 I CA -0.366 60.921 61.300 -0.022 0.000 1.031 43 I CB 2.041 40.023 38.000 -0.031 0.000 1.231 43 I HN 0.685 nan 8.210 nan 0.000 0.427 44 Y N 3.943 124.352 120.300 0.180 0.000 2.342 44 Y HA 0.522 5.073 4.550 0.001 0.000 0.334 44 Y C -1.146 174.958 175.900 0.340 0.000 1.067 44 Y CA -0.546 57.706 58.100 0.253 0.000 1.128 44 Y CB 1.690 40.280 38.460 0.216 0.000 1.200 44 Y HN 0.468 nan 8.280 nan 0.000 0.464 45 Y N 4.299 124.795 120.300 0.328 0.000 2.504 45 Y HA 0.615 5.165 4.550 0.001 0.000 0.344 45 Y C -2.060 173.976 175.900 0.227 0.000 1.023 45 Y CA -1.421 56.804 58.100 0.209 0.000 1.020 45 Y CB 1.593 40.034 38.460 -0.032 0.000 1.282 45 Y HN 0.588 nan 8.280 nan 0.000 0.454 46 L N 6.266 127.278 121.223 -0.351 0.000 2.422 46 L HA 0.703 5.043 4.340 0.001 0.000 0.264 46 L C -2.099 174.598 176.870 -0.290 0.000 0.984 46 L CA -0.686 54.059 54.840 -0.158 0.000 0.819 46 L CB 1.830 43.911 42.059 0.035 0.000 1.330 46 L HN 0.701 nan 8.230 nan 0.000 0.410 47 L N 4.441 125.635 121.223 -0.048 0.000 2.376 47 L HA 0.511 4.851 4.340 0.001 0.000 0.275 47 L C -0.296 176.666 176.870 0.154 0.000 0.987 47 L CA -0.557 54.306 54.840 0.037 0.000 0.828 47 L CB 1.958 44.073 42.059 0.095 0.000 1.249 47 L HN 0.677 nan 8.230 nan 0.000 0.409 48 E N 1.674 121.977 120.200 0.173 0.000 2.359 48 E HA 0.212 4.563 4.350 0.001 0.000 0.255 48 E C -0.567 176.124 176.600 0.152 0.000 1.191 48 E CA -0.963 55.543 56.400 0.176 0.000 0.952 48 E CB 1.180 30.972 29.700 0.154 0.000 1.152 48 E HN 0.231 nan 8.360 nan 0.000 0.496 49 K N -0.218 120.264 120.400 0.138 0.000 2.485 49 K HA 0.003 4.323 4.320 0.001 0.000 0.277 49 K C 0.878 177.540 176.600 0.103 0.000 0.990 49 K CA 1.357 57.711 56.287 0.111 0.000 0.994 49 K CB -0.028 32.530 32.500 0.097 0.000 0.906 49 K HN 0.665 nan 8.250 nan 0.000 0.488 50 G N 1.679 110.534 108.800 0.092 0.000 2.413 50 G HA2 -0.309 3.651 3.960 0.001 0.000 0.259 50 G HA3 -0.309 3.651 3.960 0.001 0.000 0.259 50 G C 0.099 175.061 174.900 0.103 0.000 1.003 50 G CA 0.592 45.745 45.100 0.088 0.000 0.629 50 G HN 0.688 nan 8.290 nan 0.000 0.548 51 V N 2.506 122.491 119.914 0.119 0.000 2.498 51 V HA 0.729 4.849 4.120 0.001 0.000 0.279 51 V C 0.476 176.654 176.094 0.139 0.000 1.048 51 V CA -0.001 62.380 62.300 0.136 0.000 0.967 51 V CB 0.908 32.819 31.823 0.146 0.000 0.988 51 V HN 0.706 nan 8.190 nan 0.000 0.473 52 R N 4.012 124.605 120.500 0.156 0.000 2.532 52 R HA 0.576 4.917 4.340 0.001 0.000 0.297 52 R C -0.370 176.040 176.300 0.184 0.000 0.984 52 R CA -0.468 55.722 56.100 0.149 0.000 0.884 52 R CB 1.329 31.698 30.300 0.115 0.000 1.182 52 R HN 0.552 nan 8.270 nan 0.000 0.442 53 S N 2.638 118.440 115.700 0.171 0.000 2.715 53 S HA -0.091 4.379 4.470 0.001 0.000 0.318 53 S C -0.072 174.653 174.600 0.207 0.000 1.242 53 S CA 0.265 58.565 58.200 0.167 0.000 1.044 53 S CB -0.254 63.113 63.200 0.279 0.000 0.760 53 S HN 0.522 nan 8.310 nan 0.000 0.501 54 H N 0.407 119.593 119.070 0.195 0.000 2.629 54 H HA 0.101 4.658 4.556 0.001 0.000 0.357 54 H C -0.189 175.369 175.328 0.384 0.000 1.121 54 H CA -0.947 55.239 56.048 0.230 0.000 1.406 54 H CB 0.440 30.358 29.762 0.260 0.000 1.456 54 H HN 0.602 nan 8.280 nan 0.000 0.579 55 W N 3.728 125.347 121.300 0.532 0.000 2.293 55 W HA -0.007 4.653 4.660 0.001 0.000 0.342 55 W C 0.893 177.831 176.519 0.699 0.000 1.274 55 W CA 0.807 58.481 57.345 0.549 0.000 1.290 55 W CB 0.148 29.867 29.460 0.432 0.000 1.176 55 W HN 0.668 nan 8.180 nan 0.000 0.570 56 H N -0.055 119.507 119.070 0.820 0.000 2.883 56 H HA 0.709 5.266 4.556 0.001 0.000 0.277 56 H C -1.058 174.441 175.328 0.286 0.000 1.451 56 H CA -1.554 54.787 56.048 0.489 0.000 1.157 56 H CB 1.333 31.322 29.762 0.380 0.000 1.851 56 H HN 0.587 nan 8.280 nan 0.000 0.566 57 R N 0.099 120.636 120.500 0.062 0.000 2.725 57 R HA 0.476 4.816 4.340 0.001 0.000 0.254 57 R C -2.138 174.169 176.300 0.011 0.000 1.076 57 R CA -0.913 55.129 56.100 -0.097 0.000 0.940 57 R CB 1.300 31.279 30.300 -0.536 0.000 1.260 57 R HN 0.263 nan 8.270 nan 0.000 0.466 58 V N 2.924 122.867 119.914 0.049 0.000 2.334 58 V HA 0.127 4.247 4.120 0.001 0.000 0.267 58 V C 1.738 177.774 176.094 -0.096 0.000 1.040 58 V CA 0.217 62.506 62.300 -0.019 0.000 0.866 58 V CB 0.765 32.573 31.823 -0.025 0.000 1.019 58 V HN 1.068 nan 8.190 nan 0.000 0.468 59 T N 1.761 116.237 114.554 -0.130 0.000 2.622 59 T HA -0.209 4.142 4.350 0.001 0.000 0.266 59 T C 0.948 175.590 174.700 -0.097 0.000 1.047 59 T CA 1.683 63.706 62.100 -0.129 0.000 1.159 59 T CB -0.381 68.411 68.868 -0.127 0.000 0.863 59 T HN 0.733 nan 8.240 nan 0.000 0.422 60 D N 1.704 122.045 120.400 -0.098 0.000 2.706 60 D HA 0.585 5.226 4.640 0.001 0.000 0.236 60 D C -0.069 176.191 176.300 -0.066 0.000 1.231 60 D CA -0.373 53.581 54.000 -0.075 0.000 0.828 60 D CB -0.159 40.597 40.800 -0.073 0.000 1.015 60 D HN 0.740 nan 8.370 nan 0.000 0.484 61 A N -0.604 122.181 122.820 -0.058 0.000 2.608 61 A HA 0.580 4.900 4.320 0.001 0.000 0.292 61 A C -1.380 176.203 177.584 -0.002 0.000 1.066 61 A CA -0.879 51.141 52.037 -0.030 0.000 0.676 61 A CB 1.349 20.322 19.000 -0.045 0.000 1.277 61 A HN 0.084 nan 8.150 nan 0.000 0.413 62 V N 1.009 120.935 119.914 0.020 0.000 2.532 62 V HA 0.588 4.708 4.120 0.001 0.000 0.295 62 V C 0.127 176.254 176.094 0.056 0.000 1.041 62 V CA -0.323 61.997 62.300 0.033 0.000 0.926 62 V CB 1.540 33.379 31.823 0.027 0.000 0.992 62 V HN 0.903 nan 8.190 nan 0.000 0.457 63 E N 2.969 123.215 120.200 0.078 0.000 2.199 63 E HA 0.618 4.968 4.350 0.001 0.000 0.265 63 E C -1.759 174.905 176.600 0.107 0.000 0.882 63 E CA -0.480 55.972 56.400 0.087 0.000 0.759 63 E CB 2.086 31.863 29.700 0.129 0.000 1.148 63 E HN 0.472 nan 8.360 nan 0.000 0.412 64 V N 4.640 124.573 119.914 0.033 0.000 2.459 64 V HA 0.367 4.487 4.120 0.001 0.000 0.295 64 V C -0.821 175.164 176.094 -0.183 0.000 1.029 64 V CA -0.697 61.586 62.300 -0.028 0.000 0.874 64 V CB 0.830 32.604 31.823 -0.081 0.000 0.985 64 V HN 0.662 nan 8.190 nan 0.000 0.438 65 W N 2.902 123.974 121.300 -0.380 0.000 2.438 65 W HA 0.617 5.277 4.660 0.000 0.000 0.324 65 W C -0.021 176.150 176.519 -0.579 0.000 1.119 65 W CA -0.298 56.840 57.345 -0.346 0.000 1.221 65 W CB 0.675 30.029 29.460 -0.176 0.000 1.253 65 W HN 0.559 nan 8.180 nan 0.000 0.555 66 H N 1.566 120.614 119.070 -0.035 0.000 2.727 66 H HA 0.156 4.712 4.556 0.001 0.000 0.330 66 H C -1.121 173.980 175.328 -0.377 0.000 0.986 66 H CA -1.043 54.886 56.048 -0.199 0.000 1.251 66 H CB 0.747 30.307 29.762 -0.337 0.000 1.493 66 H HN 0.408 nan 8.280 nan 0.000 0.515 67 Y N 3.322 123.573 120.300 -0.082 0.000 2.544 67 Y HA -0.034 4.516 4.550 0.000 0.000 0.330 67 Y C -0.486 175.424 175.900 0.017 0.000 1.136 67 Y CA 0.420 58.495 58.100 -0.041 0.000 1.417 67 Y CB 0.277 38.754 38.460 0.029 0.000 1.229 67 Y HN 0.674 nan 8.280 nan 0.000 0.532 68 Y N 3.706 123.584 120.300 -0.703 0.000 2.609 68 Y HA 0.604 5.154 4.550 0.000 0.000 0.281 68 Y C 0.703 176.146 175.900 -0.761 0.000 1.132 68 Y CA 0.038 57.835 58.100 -0.505 0.000 1.264 68 Y CB 0.053 38.437 38.460 -0.127 0.000 1.325 68 Y HN 0.644 nan 8.280 nan 0.000 0.514 69 A N -1.249 121.100 122.820 -0.785 0.000 2.566 69 A HA 0.628 4.948 4.320 0.001 0.000 0.290 69 A C 0.185 177.621 177.584 -0.246 0.000 1.071 69 A CA -0.200 51.620 52.037 -0.360 0.000 0.658 69 A CB 0.314 19.313 19.000 -0.003 0.000 1.285 69 A HN 0.838 nan 8.150 nan 0.000 0.427 70 G N -1.008 107.679 108.800 -0.188 0.000 2.632 70 G HA2 0.457 4.417 3.960 0.001 0.000 0.224 70 G HA3 0.457 4.417 3.960 0.001 0.000 0.224 70 G C 0.553 175.379 174.900 -0.124 0.000 1.341 70 G CA 0.306 45.053 45.100 -0.588 0.000 0.880 70 G HN 2.520 nan 8.290 nan 0.000 0.566 71 A N 1.592 124.276 122.820 -0.227 0.000 2.366 71 A HA 0.745 5.065 4.320 0.001 0.000 0.249 71 A C -0.841 176.743 177.584 -0.001 0.000 1.084 71 A CA 0.070 52.059 52.037 -0.080 0.000 0.794 71 A CB 0.048 19.001 19.000 -0.078 0.000 1.034 71 A HN 0.879 nan 8.150 nan 0.000 0.491 72 P HA 0.333 nan 4.420 nan 0.000 0.274 72 P C -0.653 176.643 177.300 -0.006 0.000 1.260 72 P CA 0.024 63.083 63.100 -0.069 0.000 0.793 72 P CB 0.695 32.303 31.700 -0.154 0.000 1.048 73 I N -0.574 119.993 120.570 -0.006 0.000 2.603 73 I HA 0.404 4.574 4.170 0.001 0.000 0.300 73 I C 0.088 176.129 176.117 -0.126 0.000 1.017 73 I CA -1.198 60.082 61.300 -0.033 0.000 1.098 73 I CB 2.060 40.067 38.000 0.012 0.000 1.279 73 I HN 0.281 nan 8.210 nan 0.000 0.437 74 A N 6.316 129.026 122.820 -0.183 0.000 2.736 74 A HA 0.424 4.744 4.320 0.001 0.000 0.335 74 A C -0.743 176.458 177.584 -0.638 0.000 1.446 74 A CA -0.347 51.484 52.037 -0.343 0.000 1.028 74 A CB -0.089 18.761 19.000 -0.249 0.000 1.154 74 A HN 0.468 nan 8.150 nan 0.000 0.507 75 L N 4.470 125.389 121.223 -0.507 0.000 2.295 75 L HA 0.278 4.618 4.340 0.001 0.000 0.288 75 L C -0.400 176.245 176.870 -0.375 0.000 1.079 75 L CA -0.044 54.472 54.840 -0.540 0.000 0.830 75 L CB -0.346 41.350 42.059 -0.605 0.000 1.200 75 L HN 0.563 nan 8.230 nan 0.000 0.438 76 H N 6.905 125.918 119.070 -0.095 0.000 2.652 76 H HA 0.390 4.946 4.556 0.001 0.000 0.298 76 H C -0.447 175.017 175.328 0.226 0.000 1.076 76 H CA -0.393 55.700 56.048 0.074 0.000 1.360 76 H CB 0.795 30.597 29.762 0.066 0.000 1.421 76 H HN 0.540 nan 8.280 nan 0.000 0.464 77 L N 1.544 123.023 121.223 0.427 0.000 2.319 77 L HA 0.540 4.881 4.340 0.001 0.000 0.267 77 L C 0.337 177.462 176.870 0.424 0.000 1.011 77 L CA -0.792 54.303 54.840 0.425 0.000 0.818 77 L CB 2.061 44.318 42.059 0.331 0.000 1.316 77 L HN 0.422 nan 8.230 nan 0.000 0.432 78 S N -0.008 115.943 115.700 0.419 0.000 2.626 78 S HA 0.206 4.676 4.470 0.001 0.000 0.275 78 S C -0.156 174.657 174.600 0.356 0.000 1.175 78 S CA -0.417 57.980 58.200 0.328 0.000 0.982 78 S CB 1.875 65.216 63.200 0.236 0.000 1.093 78 S HN 0.693 nan 8.310 nan 0.000 0.472 79 Q N 2.478 122.424 119.800 0.243 0.000 2.165 79 Q HA 0.250 4.591 4.340 0.001 0.000 0.197 79 Q C 0.275 176.401 176.000 0.209 0.000 0.952 79 Q CA 1.608 57.526 55.803 0.192 0.000 0.848 79 Q CB 0.243 29.057 28.738 0.125 0.000 0.931 79 Q HN 0.708 nan 8.270 nan 0.000 0.470 80 D N -0.945 119.572 120.400 0.194 0.000 2.463 80 D HA 0.234 4.875 4.640 0.001 0.000 0.224 80 D C 0.164 176.593 176.300 0.214 0.000 1.174 80 D CA 0.550 54.656 54.000 0.177 0.000 0.829 80 D CB 0.245 41.108 40.800 0.104 0.000 0.993 80 D HN 0.417 nan 8.370 nan 0.000 0.497 81 G N 1.932 110.926 108.800 0.323 0.000 2.309 81 G HA2 -0.388 3.572 3.960 0.001 0.000 0.286 81 G HA3 -0.388 3.572 3.960 0.001 0.000 0.286 81 G C 1.146 176.043 174.900 -0.006 0.000 1.002 81 G CA 1.194 46.418 45.100 0.207 0.000 0.786 81 G HN 0.426 nan 8.290 nan 0.000 0.511 82 R N -0.616 119.872 120.500 -0.021 0.000 2.215 82 R HA 0.209 4.550 4.340 0.001 0.000 0.190 82 R C -0.041 176.187 176.300 -0.120 0.000 0.968 82 R CA 0.686 56.733 56.100 -0.089 0.000 1.122 82 R CB 0.455 30.737 30.300 -0.029 0.000 1.151 82 R HN 0.405 nan 8.270 nan 0.000 0.582 83 E N 0.743 120.911 120.200 -0.054 0.000 2.191 83 E HA 0.314 4.665 4.350 0.001 0.000 0.278 83 E C -1.468 175.120 176.600 -0.021 0.000 0.972 83 E CA -0.513 55.859 56.400 -0.046 0.000 0.804 83 E CB 2.986 32.680 29.700 -0.010 0.000 1.110 83 E HN -0.025 nan 8.360 nan 0.000 0.394 84 V N 2.364 122.261 119.914 -0.028 0.000 2.715 84 V HA 0.484 4.604 4.120 0.001 0.000 0.310 84 V C -1.331 174.798 176.094 0.059 0.000 1.054 84 V CA -0.451 61.878 62.300 0.047 0.000 0.928 84 V CB 1.723 33.569 31.823 0.037 0.000 1.007 84 V HN 0.748 nan 8.190 nan 0.000 0.437 85 Q N 3.270 123.135 119.800 0.109 0.000 2.305 85 Q HA 0.547 4.888 4.340 0.001 0.000 0.271 85 Q C -1.232 174.719 176.000 -0.081 0.000 1.046 85 Q CA -0.534 55.248 55.803 -0.035 0.000 0.798 85 Q CB 2.385 31.073 28.738 -0.082 0.000 1.286 85 Q HN 0.800 nan 8.270 nan 0.000 0.435 86 T N 2.795 117.204 114.554 -0.240 0.000 2.934 86 T HA 0.672 5.022 4.350 0.001 0.000 0.283 86 T C -1.071 173.231 174.700 -0.663 0.000 1.005 86 T CA -0.169 61.797 62.100 -0.223 0.000 1.041 86 T CB 0.448 69.295 68.868 -0.034 0.000 1.042 86 T HN 0.389 nan 8.240 nan 0.000 0.505 87 F N 0.274 120.148 119.950 -0.127 0.000 2.588 87 F HA 0.311 4.839 4.527 0.001 0.000 0.318 87 F C 0.286 175.988 175.800 -0.162 0.000 1.155 87 F CA -0.997 56.931 58.000 -0.121 0.000 0.967 87 F CB 1.603 40.531 39.000 -0.120 0.000 1.236 87 F HN 0.338 nan 8.300 nan 0.000 0.455 88 T N 4.209 118.779 114.554 0.027 0.000 2.738 88 T HA 0.227 4.578 4.350 0.001 0.000 0.294 88 T C -0.239 174.439 174.700 -0.037 0.000 0.914 88 T CA -0.187 61.889 62.100 -0.039 0.000 1.052 88 T CB 0.243 69.080 68.868 -0.052 0.000 0.897 88 T HN 0.409 nan 8.240 nan 0.000 0.522 89 L N 4.991 126.178 121.223 -0.060 0.000 2.401 89 L HA 0.587 4.927 4.340 0.001 0.000 0.283 89 L C 0.443 177.277 176.870 -0.059 0.000 1.151 89 L CA 0.540 55.360 54.840 -0.033 0.000 0.942 89 L CB -0.783 41.268 42.059 -0.013 0.000 1.283 89 L HN 0.724 nan 8.230 nan 0.000 0.442 90 G N 4.042 112.749 108.800 -0.154 0.000 2.687 90 G HA2 0.476 4.436 3.960 0.001 0.000 0.291 90 G HA3 0.476 4.436 3.960 0.001 0.000 0.291 90 G C -2.778 171.872 174.900 -0.417 0.000 1.420 90 G CA -0.432 44.400 45.100 -0.447 0.000 0.796 90 G HN 0.237 nan 8.290 nan 0.000 0.485 91 P HA 0.148 nan 4.420 nan 0.000 0.245 91 P C 0.898 178.119 177.300 -0.132 0.000 1.203 91 P CA 0.545 63.496 63.100 -0.248 0.000 0.792 91 P CB 0.565 32.143 31.700 -0.203 0.000 0.997 92 A N 1.543 124.271 122.820 -0.153 0.000 2.993 92 A HA 0.085 4.405 4.320 0.001 0.000 0.281 92 A C 1.532 179.083 177.584 -0.056 0.000 1.847 92 A CA -0.076 51.909 52.037 -0.086 0.000 1.470 92 A CB -1.294 17.654 19.000 -0.087 0.000 1.028 92 A HN -0.051 nan 8.150 nan 0.000 0.604 93 I N 0.800 121.349 120.570 -0.034 0.000 2.194 93 I HA -0.289 3.881 4.170 0.001 0.000 0.246 93 I C 2.104 178.214 176.117 -0.012 0.000 1.093 93 I CA 1.646 62.936 61.300 -0.016 0.000 1.355 93 I CB -1.222 36.777 38.000 -0.001 0.000 1.046 93 I HN 0.617 nan 8.210 nan 0.000 0.413 94 L N 0.139 121.354 121.223 -0.014 0.000 2.240 94 L HA -0.042 4.299 4.340 0.001 0.000 0.211 94 L C 1.637 178.498 176.870 -0.015 0.000 1.106 94 L CA 0.628 55.462 54.840 -0.010 0.000 0.793 94 L CB -0.471 41.583 42.059 -0.008 0.000 0.927 94 L HN 0.127 nan 8.230 nan 0.000 0.446 95 E N 0.768 120.954 120.200 -0.023 0.000 2.321 95 E HA 0.087 4.438 4.350 0.001 0.000 0.189 95 E C 1.488 178.072 176.600 -0.027 0.000 1.125 95 E CA 0.650 57.034 56.400 -0.027 0.000 1.005 95 E CB -0.003 29.676 29.700 -0.036 0.000 1.140 95 E HN 0.471 nan 8.360 nan 0.000 0.457 96 G N 1.141 109.929 108.800 -0.019 0.000 2.320 96 G HA2 -0.334 3.626 3.960 0.001 0.000 0.242 96 G HA3 -0.334 3.626 3.960 0.001 0.000 0.242 96 G C 0.396 175.289 174.900 -0.011 0.000 1.033 96 G CA 0.291 45.384 45.100 -0.013 0.000 0.620 96 G HN 0.421 nan 8.290 nan 0.000 0.517 97 E N 0.400 120.582 120.200 -0.030 0.000 2.428 97 E HA 0.516 4.867 4.350 0.001 0.000 0.257 97 E C 0.508 177.094 176.600 -0.024 0.000 1.197 97 E CA 0.109 56.485 56.400 -0.040 0.000 0.974 97 E CB 0.300 29.947 29.700 -0.088 0.000 0.976 97 E HN 0.201 nan 8.360 nan 0.000 0.463 98 R N 1.066 121.552 120.500 -0.024 0.000 2.548 98 R HA 0.182 4.522 4.340 0.001 0.000 0.280 98 R C -2.318 173.979 176.300 -0.004 0.000 1.061 98 R CA -1.689 54.407 56.100 -0.007 0.000 0.915 98 R CB 1.631 31.935 30.300 0.006 0.000 1.210 98 R HN 0.382 nan 8.270 nan 0.000 0.442 99 P HA 0.026 nan 4.420 nan 0.000 0.255 99 P C -0.353 177.003 177.300 0.093 0.000 1.248 99 P CA 0.371 63.532 63.100 0.103 0.000 0.807 99 P CB 0.976 32.778 31.700 0.170 0.000 1.150 100 Q N 1.054 120.870 119.800 0.027 0.000 2.275 100 Q HA 0.423 4.763 4.340 0.001 0.000 0.266 100 Q C -1.471 174.483 176.000 -0.077 0.000 1.002 100 Q CA -0.676 55.105 55.803 -0.037 0.000 0.761 100 Q CB 2.526 31.265 28.738 0.002 0.000 1.255 100 Q HN -0.129 nan 8.270 nan 0.000 0.446 101 V N 2.210 122.060 119.914 -0.105 0.000 2.487 101 V HA 0.638 4.759 4.120 0.001 0.000 0.298 101 V C -0.335 175.681 176.094 -0.130 0.000 1.028 101 V CA -0.797 61.401 62.300 -0.171 0.000 0.860 101 V CB 1.347 33.014 31.823 -0.260 0.000 0.991 101 V HN 0.697 nan 8.190 nan 0.000 0.427 102 I N 4.836 125.313 120.570 -0.155 0.000 2.325 102 I HA 0.407 4.578 4.170 0.001 0.000 0.291 102 I C -0.254 175.804 176.117 -0.098 0.000 1.019 102 I CA -0.608 60.640 61.300 -0.087 0.000 1.302 102 I CB 1.657 39.613 38.000 -0.073 0.000 1.401 102 I HN 0.435 nan 8.210 nan 0.000 0.485 103 V N 8.635 128.545 119.914 -0.007 0.000 2.333 103 V HA 0.270 4.390 4.120 0.001 0.000 0.274 103 V C -2.036 174.071 176.094 0.021 0.000 1.028 103 V CA -1.819 60.485 62.300 0.007 0.000 0.851 103 V CB 0.963 32.845 31.823 0.098 0.000 1.000 103 V HN 0.579 nan 8.190 nan 0.000 0.456 104 P HA 0.068 nan 4.420 nan 0.000 0.269 104 P C -0.085 177.220 177.300 0.009 0.000 1.211 104 P CA 0.133 63.238 63.100 0.009 0.000 0.781 104 P CB 0.473 32.181 31.700 0.013 0.000 0.877 105 A N 2.551 125.370 122.820 -0.001 0.000 2.498 105 A HA 0.155 4.476 4.320 0.001 0.000 0.239 105 A C 1.001 178.560 177.584 -0.043 0.000 1.068 105 A CA 0.404 52.430 52.037 -0.018 0.000 0.766 105 A CB -1.139 17.849 19.000 -0.020 0.000 1.003 105 A HN 0.751 nan 8.150 nan 0.000 0.497 106 N N -1.052 117.602 118.700 -0.076 0.000 2.725 106 N HA -0.190 4.550 4.740 0.001 0.000 0.249 106 N C -0.483 174.920 175.510 -0.177 0.000 1.103 106 N CA 1.120 54.083 53.050 -0.145 0.000 0.707 106 N CB -1.753 36.657 38.487 -0.129 0.000 1.043 106 N HN 0.950 nan 8.380 nan 0.000 0.553 107 C N 0.693 119.930 119.300 -0.105 0.000 2.319 107 C HA 0.594 5.055 4.460 0.001 0.000 0.335 107 C C 0.483 175.480 174.990 0.011 0.000 1.274 107 C CA -0.966 58.033 59.018 -0.032 0.000 1.806 107 C CB -0.632 27.138 27.740 0.050 0.000 2.329 107 C HN 0.435 nan 8.230 nan 0.000 0.524 108 W N 5.129 126.517 121.300 0.147 0.000 2.322 108 W HA 0.379 5.039 4.660 0.001 0.000 0.328 108 W C 0.594 177.306 176.519 0.321 0.000 1.395 108 W CA 0.296 57.791 57.345 0.251 0.000 1.267 108 W CB 0.444 30.090 29.460 0.309 0.000 1.259 108 W HN 0.707 nan 8.180 nan 0.000 0.560 109 Q N 1.989 122.087 119.800 0.496 0.000 2.462 109 Q HA 0.807 5.147 4.340 0.001 0.000 0.285 109 Q C -0.953 174.993 176.000 -0.091 0.000 1.035 109 Q CA -1.267 54.652 55.803 0.194 0.000 0.799 109 Q CB 2.349 31.095 28.738 0.014 0.000 1.452 109 Q HN 0.327 nan 8.270 nan 0.000 0.404 110 S N -0.617 114.906 115.700 -0.295 0.000 2.586 110 S HA 0.907 5.377 4.470 0.001 0.000 0.277 110 S C -1.508 172.931 174.600 -0.270 0.000 1.131 110 S CA -0.313 57.665 58.200 -0.370 0.000 0.848 110 S CB 1.306 63.817 63.200 -1.149 0.000 1.091 110 S HN 1.438 nan 8.310 nan 0.000 0.453 111 A N 1.154 123.915 122.820 -0.097 0.000 2.612 111 A HA 0.905 5.226 4.320 0.001 0.000 0.293 111 A C -1.220 176.391 177.584 0.044 0.000 1.075 111 A CA -0.589 51.384 52.037 -0.106 0.000 0.680 111 A CB 1.620 20.444 19.000 -0.293 0.000 1.279 111 A HN 1.294 nan 8.150 nan 0.000 0.411 112 E N 0.355 120.574 120.200 0.030 0.000 2.340 112 E HA 0.641 4.991 4.350 0.001 0.000 0.273 112 E C -0.586 176.050 176.600 0.060 0.000 0.891 112 E CA -0.592 55.858 56.400 0.083 0.000 0.757 112 E CB 1.878 31.640 29.700 0.103 0.000 1.231 112 E HN 0.587 nan 8.360 nan 0.000 0.439 113 S N 1.493 117.242 115.700 0.083 0.000 2.593 113 S HA 0.150 4.620 4.470 0.001 0.000 0.269 113 S C 0.636 175.261 174.600 0.042 0.000 1.334 113 S CA -0.609 57.630 58.200 0.065 0.000 1.015 113 S CB 0.352 63.601 63.200 0.082 0.000 0.912 113 S HN 0.565 nan 8.310 nan 0.000 0.541 114 L N 3.474 124.708 121.223 0.018 0.000 2.741 114 L HA 0.371 4.711 4.340 0.001 0.000 0.237 114 L C 1.044 177.920 176.870 0.010 0.000 1.178 114 L CA 0.459 55.304 54.840 0.010 0.000 0.973 114 L CB -0.936 41.116 42.059 -0.012 0.000 1.255 114 L HN 0.891 nan 8.230 nan 0.000 0.498 115 G N -1.366 107.445 108.800 0.019 0.000 2.694 115 G HA2 0.127 4.088 3.960 0.001 0.000 0.246 115 G HA3 0.127 4.088 3.960 0.001 0.000 0.246 115 G C -0.013 174.927 174.900 0.067 0.000 1.205 115 G CA -0.150 44.966 45.100 0.026 0.000 0.891 115 G HN -0.038 nan 8.290 nan 0.000 0.515 116 D N -0.494 119.966 120.400 0.100 0.000 2.117 116 D HA 0.080 4.720 4.640 0.001 0.000 0.197 116 D C 0.740 177.238 176.300 0.330 0.000 0.987 116 D CA 2.275 56.399 54.000 0.207 0.000 0.829 116 D CB -0.000 40.971 40.800 0.285 0.000 0.961 116 D HN 0.315 nan 8.370 nan 0.000 0.460 117 F N -2.154 117.824 119.950 0.047 0.000 2.978 117 F HA 0.479 5.006 4.527 0.001 0.000 0.324 117 F C -1.786 174.061 175.800 0.079 0.000 1.157 117 F CA -1.065 56.964 58.000 0.048 0.000 0.879 117 F CB 1.233 40.242 39.000 0.015 0.000 1.364 117 F HN -0.395 nan 8.300 nan 0.000 0.465 118 T N 2.797 117.358 114.554 0.013 0.000 3.172 118 T HA 0.452 4.803 4.350 0.001 0.000 0.320 118 T C -1.720 173.079 174.700 0.165 0.000 1.085 118 T CA -0.395 61.671 62.100 -0.056 0.000 1.052 118 T CB 1.553 70.474 68.868 0.088 0.000 1.107 118 T HN 0.927 nan 8.240 nan 0.000 0.458 119 L N 5.227 126.533 121.223 0.138 0.000 2.272 119 L HA 0.827 5.167 4.340 0.001 0.000 0.289 119 L C -0.237 176.732 176.870 0.164 0.000 1.032 119 L CA -0.564 54.413 54.840 0.228 0.000 0.810 119 L CB 0.569 42.788 42.059 0.266 0.000 1.205 119 L HN 0.634 nan 8.230 nan 0.000 0.422 120 V N 1.792 121.838 119.914 0.220 0.000 3.156 120 V HA 0.978 5.098 4.120 0.001 0.000 0.311 120 V C -0.258 175.837 176.094 0.001 0.000 1.208 120 V CA -0.413 61.873 62.300 -0.025 0.000 1.063 120 V CB 1.648 33.570 31.823 0.165 0.000 1.098 120 V HN 0.730 nan 8.190 nan 0.000 0.452 121 G N -1.306 107.289 108.800 -0.342 0.000 2.519 121 G HA2 0.633 4.593 3.960 0.001 0.000 0.307 121 G HA3 0.633 4.593 3.960 0.001 0.000 0.307 121 G C -1.361 173.495 174.900 -0.072 0.000 1.266 121 G CA -0.581 44.512 45.100 -0.011 0.000 0.970 121 G HN 1.050 nan 8.290 nan 0.000 0.481 122 C N 1.387 120.614 119.300 -0.120 0.000 2.397 122 C HA 0.777 5.237 4.460 0.001 0.000 0.325 122 C C 0.131 175.062 174.990 -0.097 0.000 1.201 122 C CA -0.752 58.090 59.018 -0.293 0.000 1.377 122 C CB 0.665 28.036 27.740 -0.616 0.000 2.038 122 C HN 0.933 nan 8.230 nan 0.000 0.457 123 T N 0.478 115.041 114.554 0.015 0.000 2.792 123 T HA 0.713 5.064 4.350 0.001 0.000 0.280 123 T C -0.740 173.992 174.700 0.053 0.000 0.990 123 T CA -0.529 61.613 62.100 0.070 0.000 0.960 123 T CB 1.232 70.194 68.868 0.157 0.000 0.939 123 T HN 0.354 nan 8.240 nan 0.000 0.439 124 V N 3.646 123.600 119.914 0.068 0.000 2.384 124 V HA 0.294 4.415 4.120 0.001 0.000 0.287 124 V C 1.269 177.413 176.094 0.085 0.000 1.020 124 V CA -0.405 61.946 62.300 0.086 0.000 0.850 124 V CB 1.104 33.016 31.823 0.149 0.000 0.987 124 V HN 1.107 nan 8.190 nan 0.000 0.436 125 S N 6.355 122.097 115.700 0.070 0.000 2.462 125 S HA -0.094 4.377 4.470 0.001 0.000 0.219 125 S C -0.649 173.995 174.600 0.073 0.000 1.048 125 S CA 1.925 60.168 58.200 0.071 0.000 1.119 125 S CB -0.773 62.460 63.200 0.054 0.000 1.100 125 S HN 0.746 nan 8.310 nan 0.000 0.411 126 P HA 0.066 nan 4.420 nan 0.000 0.220 126 P C 0.301 177.608 177.300 0.010 0.000 1.144 126 P CA 1.405 64.523 63.100 0.029 0.000 0.800 126 P CB -0.158 31.539 31.700 -0.005 0.000 0.772 127 G N -1.347 107.464 108.800 0.018 0.000 3.306 127 G HA2 -0.123 3.838 3.960 0.001 0.000 0.672 127 G HA3 -0.123 3.838 3.960 0.001 0.000 0.672 127 G C -0.821 174.077 174.900 -0.002 0.000 1.212 127 G CA -1.111 43.996 45.100 0.012 0.000 1.150 127 G HN 0.056 nan 8.290 nan 0.000 0.509 128 F N 2.231 122.111 119.950 -0.117 0.000 2.608 128 F HA 0.470 4.998 4.527 0.001 0.000 0.380 128 F C 0.677 176.348 175.800 -0.214 0.000 1.083 128 F CA 1.347 59.236 58.000 -0.186 0.000 1.266 128 F CB 0.837 39.683 39.000 -0.257 0.000 1.076 128 F HN 1.214 nan 8.300 nan 0.000 0.574 129 A N 6.336 128.831 122.820 -0.541 0.000 2.465 129 A HA 0.415 4.735 4.320 0.001 0.000 0.292 129 A C -0.177 177.155 177.584 -0.420 0.000 1.041 129 A CA -0.676 51.193 52.037 -0.280 0.000 0.718 129 A CB 0.083 18.997 19.000 -0.143 0.000 1.266 129 A HN 0.763 nan 8.150 nan 0.000 0.403 130 F N 1.720 121.667 119.950 -0.006 0.000 2.307 130 F HA -0.206 4.321 4.527 0.001 0.000 0.301 130 F C 2.753 178.588 175.800 0.059 0.000 1.076 130 F CA 2.048 60.101 58.000 0.089 0.000 1.383 130 F CB 0.236 39.337 39.000 0.168 0.000 1.055 130 F HN 0.670 nan 8.300 nan 0.000 0.526 131 S N -1.023 114.765 115.700 0.145 0.000 2.547 131 S HA -0.110 4.361 4.470 0.001 0.000 0.235 131 S C 1.460 176.066 174.600 0.010 0.000 0.980 131 S CA 0.906 59.152 58.200 0.076 0.000 0.941 131 S CB -0.586 62.636 63.200 0.037 0.000 0.763 131 S HN 0.325 nan 8.310 nan 0.000 0.532 132 S N -0.628 115.043 115.700 -0.047 0.000 2.701 132 S HA 0.395 4.866 4.470 0.001 0.000 0.242 132 S C -0.323 174.235 174.600 -0.069 0.000 1.025 132 S CA -0.785 57.358 58.200 -0.095 0.000 1.016 132 S CB -0.432 62.671 63.200 -0.162 0.000 0.977 132 S HN 0.407 nan 8.310 nan 0.000 0.546 133 F N 2.674 122.519 119.950 -0.175 0.000 2.408 133 F HA 0.732 5.259 4.527 0.001 0.000 0.344 133 F C -0.415 175.408 175.800 0.038 0.000 1.112 133 F CA -1.010 56.943 58.000 -0.079 0.000 1.096 133 F CB 1.284 40.307 39.000 0.037 0.000 1.129 133 F HN -0.017 nan 8.300 nan 0.000 0.486 137 E N 1.429 121.622 120.200 -0.011 0.000 2.415 137 E HA 0.328 4.679 4.350 0.001 0.000 0.262 137 E C -2.238 174.446 176.600 0.140 0.000 1.038 137 E CA -1.254 55.184 56.400 0.062 0.000 0.921 137 E CB -0.193 29.532 29.700 0.040 0.000 0.950 137 E HN 0.421 nan 8.360 nan 0.000 0.438 138 P HA 0.010 nan 4.420 nan 0.000 0.268 138 P C 0.876 178.249 177.300 0.122 0.000 1.208 138 P CA 0.653 63.809 63.100 0.095 0.000 0.777 138 P CB 0.455 32.161 31.700 0.011 0.000 0.875 139 G N 0.229 109.107 108.800 0.131 0.000 2.253 139 G HA2 -0.258 3.703 3.960 0.001 0.000 0.251 139 G HA3 -0.258 3.703 3.960 0.001 0.000 0.251 139 G C -0.076 174.879 174.900 0.091 0.000 0.998 139 G CA -0.000 45.156 45.100 0.093 0.000 0.621 139 G HN 0.585 nan 8.290 nan 0.000 0.524 140 W N 2.615 123.888 121.300 -0.045 0.000 2.150 140 W HA 0.542 5.203 4.660 0.001 0.000 0.341 140 W C 0.714 177.064 176.519 -0.282 0.000 1.276 140 W CA 0.926 58.173 57.345 -0.163 0.000 1.238 140 W CB 0.955 30.294 29.460 -0.202 0.000 1.128 140 W HN 0.866 nan 8.180 nan 0.000 0.581 141 S N 3.973 118.767 115.700 -1.511 0.000 2.567 141 S HA 0.501 4.971 4.470 0.001 0.000 0.270 141 S C -3.021 170.138 174.600 -2.401 0.000 1.152 141 S CA -1.641 55.510 58.200 -1.748 0.000 0.835 141 S CB 1.708 64.436 63.200 -0.787 0.000 1.115 141 S HN 0.307 nan 8.310 nan 0.000 0.459 142 P HA 0.395 nan 4.420 nan 0.000 0.266 142 P C 1.156 177.992 177.300 -0.773 0.000 1.215 142 P CA 1.451 63.829 63.100 -1.203 0.000 0.763 142 P CB 0.291 31.543 31.700 -0.746 0.000 0.806 143 G N 2.984 111.427 108.800 -0.596 0.000 2.850 143 G HA2 -0.222 3.738 3.960 0.001 0.000 0.207 143 G HA3 -0.222 3.738 3.960 0.001 0.000 0.207 143 G C 0.391 175.060 174.900 -0.384 0.000 1.302 143 G CA 0.130 45.005 45.100 -0.376 0.000 0.832 143 G HN 0.604 nan 8.290 nan 0.000 0.543 144 D N 0.000 120.080 120.400 -0.533 0.000 6.856 144 D HA 0.000 4.640 4.640 0.001 0.000 0.175 144 D CA 0.000 53.733 54.000 -0.445 0.000 0.868 144 D CB 0.000 40.438 40.800 -0.603 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683