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 3d9o_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLXDXKPPI SKAKXTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDXAAALEH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.630 176.600 0.050 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.717 29.700 0.028 0.000 0.812 3 A N 1.589 124.467 122.820 0.096 0.000 1.972 3 A HA -0.066 4.251 4.320 -0.004 0.000 0.219 3 A C 2.297 179.984 177.584 0.172 0.000 1.169 3 A CA 1.875 54.002 52.037 0.150 0.000 0.635 3 A CB -0.462 18.660 19.000 0.203 0.000 0.810 3 A HN 0.074 nan 8.150 nan 0.000 0.446 4 V N 0.031 120.010 119.914 0.109 0.000 2.379 4 V HA -0.227 3.890 4.120 -0.004 0.000 0.245 4 V C 2.406 178.588 176.094 0.148 0.000 1.044 4 V CA 2.140 64.518 62.300 0.131 0.000 1.036 4 V CB -0.589 31.204 31.823 -0.051 0.000 0.664 4 V HN 0.526 nan 8.190 nan 0.000 0.453 5 K N -0.130 120.302 120.400 0.053 0.000 2.063 5 K HA -0.191 4.126 4.320 -0.004 0.000 0.208 5 K C 2.201 178.836 176.600 0.059 0.000 1.048 5 K CA 2.020 58.328 56.287 0.034 0.000 0.928 5 K CB -0.481 32.019 32.500 -0.000 0.000 0.713 5 K HN 0.475 nan 8.250 nan 0.000 0.442 6 T N 1.084 115.691 114.554 0.087 0.000 2.746 6 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 6 T C 1.482 176.254 174.700 0.120 0.000 1.039 6 T CA 1.213 63.368 62.100 0.092 0.000 1.142 6 T CB -0.359 68.571 68.868 0.104 0.000 0.866 6 T HN 0.203 nan 8.240 nan 0.000 0.444 7 F N 3.181 123.171 119.950 0.068 0.000 2.069 7 F HA -0.168 4.356 4.527 -0.005 0.000 0.298 7 F C 2.073 177.927 175.800 0.090 0.000 1.113 7 F CA 1.239 59.288 58.000 0.082 0.000 1.214 7 F CB -0.573 38.494 39.000 0.112 0.000 0.978 7 F HN 0.030 nan 8.300 nan 0.000 0.474 8 N N 0.292 119.005 118.700 0.023 0.000 2.094 8 N HA -0.196 4.542 4.740 -0.004 0.000 0.191 8 N C 2.112 177.583 175.510 -0.065 0.000 1.023 8 N CA 1.673 54.701 53.050 -0.038 0.000 0.857 8 N CB -0.868 37.639 38.487 0.033 0.000 1.013 8 N HN 0.293 nan 8.380 nan 0.000 0.426 9 S N 0.926 116.595 115.700 -0.051 0.000 2.356 9 S HA -0.092 4.376 4.470 -0.004 0.000 0.223 9 S C 1.683 176.246 174.600 -0.062 0.000 1.032 9 S CA 0.929 59.111 58.200 -0.030 0.000 1.005 9 S CB -0.064 63.128 63.200 -0.013 0.000 0.867 9 S HN 0.332 nan 8.310 nan 0.000 0.449 10 E N 0.926 121.045 120.200 -0.134 0.000 2.051 10 E HA -0.106 4.241 4.350 -0.004 0.000 0.192 10 E C 2.163 178.609 176.600 -0.257 0.000 0.991 10 E CA 0.682 56.984 56.400 -0.162 0.000 0.799 10 E CB -0.650 28.963 29.700 -0.144 0.000 0.748 10 E HN 0.361 nan 8.360 nan 0.000 0.449 11 L N 0.136 121.080 121.223 -0.465 0.000 2.017 11 L HA -0.185 4.152 4.340 -0.004 0.000 0.208 11 L C 2.204 178.826 176.870 -0.414 0.000 1.073 11 L CA 1.719 56.224 54.840 -0.558 0.000 0.745 11 L CB -0.761 40.849 42.059 -0.749 0.000 0.894 11 L HN 0.085 nan 8.230 nan 0.000 0.432 12 Y N -0.412 119.748 120.300 -0.234 0.000 2.439 12 Y HA -0.151 4.396 4.550 -0.004 0.000 0.292 12 Y C 2.758 178.614 175.900 -0.074 0.000 1.130 12 Y CA 1.025 59.080 58.100 -0.076 0.000 1.254 12 Y CB -0.411 38.036 38.460 -0.021 0.000 1.000 12 Y HN 0.451 nan 8.280 nan 0.000 0.554 13 S N 0.001 115.697 115.700 -0.006 0.000 2.500 13 S HA -0.112 4.355 4.470 -0.004 0.000 0.239 13 S C 0.890 175.471 174.600 -0.032 0.000 0.989 13 S CA 0.155 58.346 58.200 -0.015 0.000 0.951 13 S CB -0.952 62.235 63.200 -0.022 0.000 0.759 13 S HN 0.288 nan 8.310 nan 0.000 0.523 19 P HA 0.164 nan 4.420 nan 0.000 0.269 19 P C -2.527 174.733 177.300 -0.066 0.000 1.209 19 P CA -0.759 62.275 63.100 -0.111 0.000 0.776 19 P CB -0.035 31.519 31.700 -0.243 0.000 0.876 20 P HA 0.191 nan 4.420 nan 0.000 0.279 20 P C -0.439 176.884 177.300 0.039 0.000 1.239 20 P CA -0.148 62.963 63.100 0.019 0.000 0.789 20 P CB 0.595 32.319 31.700 0.039 0.000 0.933 21 I N 1.642 122.258 120.570 0.076 0.000 2.529 21 I HA 0.038 4.206 4.170 -0.004 0.000 0.284 21 I C 1.491 177.641 176.117 0.055 0.000 1.082 21 I CA -0.060 61.286 61.300 0.077 0.000 1.406 21 I CB 0.311 38.375 38.000 0.107 0.000 1.405 21 I HN 0.457 nan 8.210 nan 0.000 0.548 22 S N 5.734 121.454 115.700 0.034 0.000 2.585 22 S HA 0.174 4.642 4.470 -0.004 0.000 0.273 22 S C 1.031 175.635 174.600 0.007 0.000 1.339 22 S CA -0.493 57.716 58.200 0.015 0.000 1.028 22 S CB 1.192 64.399 63.200 0.012 0.000 0.906 22 S HN 0.576 nan 8.310 nan 0.000 0.528 23 K N 1.443 121.837 120.400 -0.010 0.000 2.074 23 K HA -0.159 4.158 4.320 -0.004 0.000 0.209 23 K C 2.446 179.041 176.600 -0.007 0.000 1.048 23 K CA 1.520 57.795 56.287 -0.019 0.000 0.926 23 K CB -0.743 31.740 32.500 -0.028 0.000 0.713 23 K HN 0.774 nan 8.250 nan 0.000 0.444 24 A N 1.771 124.589 122.820 -0.002 0.000 1.908 24 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 24 A C 1.415 179.003 177.584 0.007 0.000 1.181 24 A CA 1.218 53.257 52.037 0.003 0.000 0.627 24 A CB -0.276 18.726 19.000 0.004 0.000 0.818 24 A HN 0.147 nan 8.150 nan 0.000 0.445 28 Q N 0.832 120.649 119.800 0.028 0.000 2.077 28 Q HA -0.037 4.301 4.340 -0.004 0.000 0.206 28 Q C 2.076 178.107 176.000 0.052 0.000 0.989 28 Q CA 1.783 57.606 55.803 0.034 0.000 0.853 28 Q CB -0.284 28.464 28.738 0.017 0.000 0.907 28 Q HN 0.566 nan 8.270 nan 0.000 0.418 29 I N -0.035 120.558 120.570 0.037 0.000 2.179 29 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 29 I C 2.261 178.488 176.117 0.183 0.000 1.088 29 I CA 1.209 62.545 61.300 0.060 0.000 1.357 29 I CB -0.351 37.642 38.000 -0.011 0.000 1.051 29 I HN 0.202 nan 8.210 nan 0.000 0.409 30 T N 0.573 115.198 114.554 0.118 0.000 2.708 30 T HA -0.175 4.172 4.350 -0.004 0.000 0.266 30 T C 1.919 176.684 174.700 0.107 0.000 1.037 30 T CA 1.231 63.390 62.100 0.099 0.000 1.146 30 T CB -0.157 68.744 68.868 0.054 0.000 0.865 30 T HN 0.275 nan 8.240 nan 0.000 0.435 31 K N 1.020 121.480 120.400 0.101 0.000 2.063 31 K HA -0.032 4.285 4.320 -0.004 0.000 0.208 31 K C 2.669 179.356 176.600 0.145 0.000 1.048 31 K CA 1.243 57.593 56.287 0.105 0.000 0.928 31 K CB -0.314 32.234 32.500 0.079 0.000 0.713 31 K HN 0.293 nan 8.250 nan 0.000 0.442 32 A N 1.504 124.435 122.820 0.185 0.000 1.877 32 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 32 A C 2.378 180.148 177.584 0.309 0.000 1.186 32 A CA 1.917 54.109 52.037 0.258 0.000 0.620 32 A CB -0.709 18.466 19.000 0.292 0.000 0.822 32 A HN 0.350 nan 8.150 nan 0.000 0.443 33 A N 0.017 123.025 122.820 0.313 0.000 1.877 33 A HA -0.089 4.228 4.320 -0.004 0.000 0.216 33 A C 2.018 179.661 177.584 0.099 0.000 1.186 33 A CA 1.691 53.719 52.037 -0.015 0.000 0.620 33 A CB -0.518 18.354 19.000 -0.213 0.000 0.822 33 A HN 0.416 nan 8.150 nan 0.000 0.443 34 I N -0.092 120.565 120.570 0.145 0.000 2.226 34 I HA -0.210 3.957 4.170 -0.004 0.000 0.245 34 I C 2.187 178.466 176.117 0.270 0.000 1.100 34 I CA 1.646 63.109 61.300 0.273 0.000 1.374 34 I CB -1.240 36.918 38.000 0.262 0.000 1.057 34 I HN 0.363 nan 8.210 nan 0.000 0.413 35 K N 0.741 121.263 120.400 0.204 0.000 2.209 35 K HA -0.044 4.273 4.320 -0.004 0.000 0.204 35 K C 1.610 178.315 176.600 0.175 0.000 1.048 35 K CA 1.198 57.591 56.287 0.176 0.000 0.940 35 K CB -0.092 32.496 32.500 0.148 0.000 0.729 35 K HN 0.268 nan 8.250 nan 0.000 0.451 36 A N 0.814 123.751 122.820 0.195 0.000 2.370 36 A HA 0.099 4.416 4.320 -0.004 0.000 0.238 36 A C 1.537 179.236 177.584 0.192 0.000 1.289 36 A CA -0.129 52.034 52.037 0.209 0.000 0.885 36 A CB -0.515 18.608 19.000 0.204 0.000 0.961 36 A HN 0.270 nan 8.150 nan 0.000 0.499 37 I N -0.486 120.177 120.570 0.156 0.000 2.423 37 I HA -0.264 3.903 4.170 -0.004 0.000 0.254 37 I C 2.285 178.371 176.117 -0.052 0.000 1.151 37 I CA 1.709 63.044 61.300 0.057 0.000 1.421 37 I CB 0.009 37.975 38.000 -0.057 0.000 1.079 37 I HN 0.442 nan 8.210 nan 0.000 0.431 38 K N 0.560 120.881 120.400 -0.133 0.000 2.113 38 K HA -0.194 4.123 4.320 -0.004 0.000 0.208 38 K C 0.409 176.708 176.600 -0.503 0.000 1.047 38 K CA 1.522 57.582 56.287 -0.379 0.000 0.928 38 K CB -0.111 32.025 32.500 -0.606 0.000 0.716 38 K HN 0.319 nan 8.250 nan 0.000 0.446 39 F N 1.008 120.972 119.950 0.024 0.000 2.942 39 F HA 0.170 4.694 4.527 -0.005 0.000 0.324 39 F C 0.682 176.480 175.800 -0.003 0.000 1.265 39 F CA -1.184 56.815 58.000 -0.003 0.000 1.255 39 F CB -0.222 38.714 39.000 -0.106 0.000 1.048 39 F HN 0.053 nan 8.300 nan 0.000 0.512 40 Y N -0.455 119.803 120.300 -0.071 0.000 2.256 40 Y HA -0.183 4.364 4.550 -0.005 0.000 0.288 40 Y C 1.813 177.609 175.900 -0.174 0.000 1.155 40 Y CA 1.183 59.115 58.100 -0.279 0.000 1.203 40 Y CB -0.603 37.335 38.460 -0.871 0.000 0.980 40 Y HN 0.049 nan 8.280 nan 0.000 0.530 41 K N -0.131 119.801 120.400 -0.781 0.000 2.057 41 K HA -0.154 4.163 4.320 -0.004 0.000 0.207 41 K C 1.721 178.145 176.600 -0.293 0.000 1.049 41 K CA 1.912 57.844 56.287 -0.592 0.000 0.931 41 K CB -0.373 31.730 32.500 -0.661 0.000 0.714 41 K HN 0.500 nan 8.250 nan 0.000 0.440 42 H N -0.039 118.956 119.070 -0.125 0.000 2.389 42 H HA -0.063 4.490 4.556 -0.005 0.000 0.299 42 H C 2.031 177.366 175.328 0.011 0.000 1.081 42 H CA 1.044 57.073 56.048 -0.033 0.000 1.345 42 H CB -0.340 29.410 29.762 -0.020 0.000 1.393 42 H HN -0.097 nan 8.280 nan 0.000 0.520 43 V N 0.045 120.009 119.914 0.083 0.000 2.295 43 V HA -0.239 3.879 4.120 -0.004 0.000 0.246 43 V C 2.391 178.504 176.094 0.032 0.000 1.049 43 V CA 1.600 63.844 62.300 -0.092 0.000 1.024 43 V CB -0.618 31.082 31.823 -0.205 0.000 0.648 43 V HN 0.271 nan 8.190 nan 0.000 0.447 44 V N -0.210 119.665 119.914 -0.065 0.000 2.295 44 V HA -0.318 3.799 4.120 -0.004 0.000 0.246 44 V C 2.498 178.609 176.094 0.029 0.000 1.049 44 V CA 2.365 64.516 62.300 -0.249 0.000 1.024 44 V CB -0.690 30.795 31.823 -0.564 0.000 0.648 44 V HN 0.597 nan 8.190 nan 0.000 0.447 45 Q N 0.359 120.168 119.800 0.015 0.000 2.124 45 Q HA -0.159 4.178 4.340 -0.004 0.000 0.202 45 Q C 2.281 178.392 176.000 0.185 0.000 0.977 45 Q CA 2.318 58.164 55.803 0.071 0.000 0.850 45 Q CB -0.487 28.243 28.738 -0.013 0.000 0.901 45 Q HN 0.596 nan 8.270 nan 0.000 0.429 46 S N -0.928 114.926 115.700 0.257 0.000 2.382 46 S HA -0.100 4.367 4.470 -0.004 0.000 0.228 46 S C 1.862 176.726 174.600 0.441 0.000 1.027 46 S CA 1.183 59.612 58.200 0.382 0.000 0.991 46 S CB -0.290 63.221 63.200 0.518 0.000 0.823 46 S HN 0.274 nan 8.310 nan 0.000 0.469 47 V N 1.826 122.013 119.914 0.454 0.000 2.307 47 V HA -0.152 3.966 4.120 -0.004 0.000 0.245 47 V C 2.301 178.632 176.094 0.396 0.000 1.045 47 V CA 1.601 64.167 62.300 0.443 0.000 1.024 47 V CB -0.644 31.522 31.823 0.571 0.000 0.651 47 V HN 0.470 nan 8.190 nan 0.000 0.449 48 E N 0.006 120.429 120.200 0.372 0.000 2.077 48 E HA -0.280 4.067 4.350 -0.004 0.000 0.193 48 E C 2.275 179.007 176.600 0.220 0.000 0.989 48 E CA 1.446 58.013 56.400 0.279 0.000 0.800 48 E CB -0.157 29.689 29.700 0.244 0.000 0.746 48 E HN 0.507 nan 8.360 nan 0.000 0.452 49 K N 0.463 121.004 120.400 0.235 0.000 2.026 49 K HA -0.184 4.133 4.320 -0.004 0.000 0.208 49 K C 2.017 178.748 176.600 0.218 0.000 1.048 49 K CA 1.132 57.542 56.287 0.205 0.000 0.929 49 K CB -0.220 32.410 32.500 0.217 0.000 0.713 49 K HN 0.054 nan 8.250 nan 0.000 0.439 50 F N 1.609 121.638 119.950 0.130 0.000 2.091 50 F HA -0.222 4.302 4.527 -0.004 0.000 0.299 50 F C 1.804 177.587 175.800 -0.029 0.000 1.103 50 F CA 1.655 59.651 58.000 -0.007 0.000 1.228 50 F CB -0.113 38.803 39.000 -0.140 0.000 0.984 50 F HN -0.008 nan 8.300 nan 0.000 0.477 51 I N 0.074 120.757 120.570 0.190 0.000 2.315 51 I HA -0.302 3.866 4.170 -0.004 0.000 0.248 51 I C 2.546 178.642 176.117 -0.035 0.000 1.117 51 I CA 1.567 62.901 61.300 0.057 0.000 1.404 51 I CB -0.613 37.439 38.000 0.087 0.000 1.071 51 I HN 0.343 nan 8.210 nan 0.000 0.419 52 Q N 0.925 120.729 119.800 0.007 0.000 2.079 52 Q HA -0.204 4.134 4.340 -0.004 0.000 0.200 52 Q C 1.874 177.846 176.000 -0.046 0.000 0.974 52 Q CA 1.316 57.118 55.803 -0.002 0.000 0.840 52 Q CB 0.243 29.002 28.738 0.036 0.000 0.898 52 Q HN 0.284 nan 8.270 nan 0.000 0.430 53 K N 0.167 120.516 120.400 -0.086 0.000 2.334 53 K HA 0.082 4.399 4.320 -0.004 0.000 0.195 53 K C 1.240 177.724 176.600 -0.193 0.000 1.045 53 K CA 0.506 56.731 56.287 -0.104 0.000 1.004 53 K CB 0.030 32.501 32.500 -0.048 0.000 0.837 53 K HN 0.406 nan 8.250 nan 0.000 0.510 54 C N 2.158 121.243 119.300 -0.359 0.000 2.649 54 C HA 0.360 4.817 4.460 -0.004 0.000 0.377 54 C C 0.708 175.586 174.990 -0.186 0.000 1.321 54 C CA -1.404 57.349 59.018 -0.442 0.000 2.368 54 C CB 0.340 27.554 27.740 -0.876 0.000 2.597 54 C HN 0.114 nan 8.230 nan 0.000 0.678 55 K N 2.115 122.468 120.400 -0.078 0.000 2.380 55 K HA 0.160 4.478 4.320 -0.004 0.000 0.267 55 K C -1.363 175.237 176.600 0.001 0.000 0.990 55 K CA -1.255 55.036 56.287 0.006 0.000 0.946 55 K CB 0.065 32.613 32.500 0.081 0.000 0.937 55 K HN 0.448 nan 8.250 nan 0.000 0.491 56 P HA -0.232 nan 4.420 nan 0.000 0.218 56 P C 0.841 178.091 177.300 -0.083 0.000 1.154 56 P CA 1.541 64.610 63.100 -0.052 0.000 0.872 56 P CB 0.179 31.851 31.700 -0.047 0.000 0.790 57 E N -1.645 118.486 120.200 -0.116 0.000 2.338 57 E HA -0.175 4.173 4.350 -0.004 0.000 0.197 57 E C 1.018 177.405 176.600 -0.354 0.000 1.007 57 E CA 1.202 57.455 56.400 -0.245 0.000 0.849 57 E CB -0.961 28.549 29.700 -0.317 0.000 0.774 57 E HN 0.436 nan 8.360 nan 0.000 0.506 58 Y N 0.888 121.137 120.300 -0.085 0.000 2.458 58 Y HA 0.169 4.716 4.550 -0.005 0.000 0.256 58 Y C 1.919 177.794 175.900 -0.041 0.000 1.159 58 Y CA -0.217 57.860 58.100 -0.038 0.000 1.261 58 Y CB 0.469 38.906 38.460 -0.038 0.000 1.119 58 Y HN -0.146 nan 8.280 nan 0.000 0.524 59 K N 0.009 120.396 120.400 -0.021 0.000 2.002 59 K HA -0.113 4.204 4.320 -0.004 0.000 0.209 59 K C 2.022 178.512 176.600 -0.183 0.000 1.048 59 K CA 1.263 57.492 56.287 -0.097 0.000 0.930 59 K CB -0.890 31.523 32.500 -0.145 0.000 0.714 59 K HN 0.190 nan 8.250 nan 0.000 0.438 60 V N 1.739 121.492 119.914 -0.268 0.000 2.358 60 V HA -0.152 3.965 4.120 -0.004 0.000 0.246 60 V C -0.937 174.793 176.094 -0.607 0.000 1.047 60 V CA 1.630 63.630 62.300 -0.499 0.000 1.035 60 V CB -1.216 30.289 31.823 -0.531 0.000 0.658 60 V HN 0.157 nan 8.190 nan 0.000 0.452 61 P HA -0.188 nan 4.420 nan 0.000 0.216 61 P C 1.734 179.028 177.300 -0.011 0.000 1.157 61 P CA 2.080 65.139 63.100 -0.068 0.000 0.880 61 P CB -0.347 31.438 31.700 0.141 0.000 0.791 62 G N -0.260 108.581 108.800 0.068 0.000 2.440 62 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.218 62 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.218 62 G C 1.459 176.338 174.900 -0.034 0.000 1.154 62 G CA 0.704 45.853 45.100 0.082 0.000 0.767 62 G HN 0.245 nan 8.290 nan 0.000 0.552 63 L N -0.593 120.537 121.223 -0.154 0.000 2.093 63 L HA 0.043 4.381 4.340 -0.004 0.000 0.208 63 L C 2.533 179.423 176.870 0.035 0.000 1.085 63 L CA 1.328 56.062 54.840 -0.178 0.000 0.755 63 L CB -0.695 41.137 42.059 -0.379 0.000 0.904 63 L HN 0.246 nan 8.230 nan 0.000 0.435 64 Y N -0.736 119.532 120.300 -0.053 0.000 2.224 64 Y HA -0.163 4.387 4.550 -0.001 0.000 0.289 64 Y C 2.700 178.604 175.900 0.007 0.000 1.146 64 Y CA 1.023 59.113 58.100 -0.016 0.000 1.182 64 Y CB -1.354 37.093 38.460 -0.023 0.000 0.983 64 Y HN 0.020 nan 8.280 nan 0.000 0.524 65 V N 0.418 120.414 119.914 0.136 0.000 2.282 65 V HA -0.333 3.785 4.120 -0.004 0.000 0.249 65 V C 2.363 178.490 176.094 0.056 0.000 1.057 65 V CA 2.035 64.378 62.300 0.073 0.000 1.032 65 V CB -0.807 31.022 31.823 0.010 0.000 0.645 65 V HN 0.319 nan 8.190 nan 0.000 0.447 66 I N 0.260 120.820 120.570 -0.017 0.000 2.179 66 I HA -0.275 3.892 4.170 -0.004 0.000 0.242 66 I C 2.375 178.535 176.117 0.072 0.000 1.088 66 I CA 2.247 63.411 61.300 -0.227 0.000 1.357 66 I CB -0.567 37.205 38.000 -0.379 0.000 1.051 66 I HN 0.399 nan 8.210 nan 0.000 0.409 67 D N 0.343 120.942 120.400 0.333 0.000 2.104 67 D HA -0.229 4.409 4.640 -0.004 0.000 0.194 67 D C 2.293 178.731 176.300 0.231 0.000 0.994 67 D CA 1.812 56.097 54.000 0.474 0.000 0.830 67 D CB 0.033 41.105 40.800 0.454 0.000 0.959 67 D HN 0.124 nan 8.370 nan 0.000 0.452 68 S N -1.234 114.550 115.700 0.141 0.000 2.368 68 S HA -0.065 4.402 4.470 -0.004 0.000 0.224 68 S C 2.095 176.720 174.600 0.042 0.000 1.029 68 S CA 0.865 59.109 58.200 0.073 0.000 0.988 68 S CB -0.388 62.843 63.200 0.052 0.000 0.838 68 S HN 0.327 nan 8.310 nan 0.000 0.462 69 I N 0.884 121.462 120.570 0.012 0.000 2.179 69 I HA -0.141 4.026 4.170 -0.004 0.000 0.242 69 I C 2.286 178.359 176.117 -0.074 0.000 1.088 69 I CA 1.033 62.270 61.300 -0.105 0.000 1.357 69 I CB -0.435 37.431 38.000 -0.223 0.000 1.051 69 I HN 0.184 nan 8.210 nan 0.000 0.409 70 V N 0.862 120.786 119.914 0.017 0.000 2.295 70 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 70 V C 2.559 178.674 176.094 0.035 0.000 1.049 70 V CA 1.874 64.202 62.300 0.046 0.000 1.024 70 V CB -0.715 31.083 31.823 -0.041 0.000 0.648 70 V HN 0.370 nan 8.190 nan 0.000 0.447 71 R N -0.447 120.084 120.500 0.051 0.000 2.090 71 R HA -0.171 4.166 4.340 -0.004 0.000 0.228 71 R C 2.355 178.708 176.300 0.088 0.000 1.110 71 R CA 1.395 57.532 56.100 0.062 0.000 0.973 71 R CB -0.309 30.037 30.300 0.075 0.000 0.869 71 R HN 0.451 nan 8.270 nan 0.000 0.440 72 Q N 0.787 120.636 119.800 0.081 0.000 2.079 72 Q HA -0.113 4.225 4.340 -0.004 0.000 0.200 72 Q C 2.085 178.193 176.000 0.181 0.000 0.974 72 Q CA 2.023 57.893 55.803 0.112 0.000 0.840 72 Q CB -0.325 28.456 28.738 0.073 0.000 0.898 72 Q HN 0.130 nan 8.270 nan 0.000 0.430 73 S N -0.588 115.241 115.700 0.215 0.000 2.368 73 S HA -0.141 4.326 4.470 -0.004 0.000 0.225 73 S C 1.887 176.687 174.600 0.334 0.000 1.030 73 S CA 1.273 59.719 58.200 0.412 0.000 0.999 73 S CB -0.143 63.337 63.200 0.467 0.000 0.844 73 S HN 0.471 nan 8.310 nan 0.000 0.459 74 R N -0.631 119.981 120.500 0.186 0.000 2.081 74 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 74 R C 2.400 178.771 176.300 0.119 0.000 1.131 74 R CA 1.765 57.935 56.100 0.117 0.000 0.960 74 R CB -0.577 29.751 30.300 0.047 0.000 0.856 74 R HN 0.611 nan 8.270 nan 0.000 0.436 75 H N 0.408 119.497 119.070 0.032 0.000 2.357 75 H HA -0.088 4.467 4.556 -0.002 0.000 0.301 75 H C 2.103 177.401 175.328 -0.051 0.000 1.082 75 H CA 1.901 57.945 56.048 -0.006 0.000 1.342 75 H CB 0.155 29.911 29.762 -0.010 0.000 1.389 75 H HN 0.175 nan 8.280 nan 0.000 0.511 76 Q N -1.294 118.422 119.800 -0.140 0.000 2.163 76 Q HA -0.011 4.327 4.340 -0.004 0.000 0.198 76 Q C 0.772 176.441 176.000 -0.552 0.000 0.954 76 Q CA 1.185 56.735 55.803 -0.422 0.000 0.851 76 Q CB 0.196 28.645 28.738 -0.481 0.000 0.928 76 Q HN 0.494 nan 8.270 nan 0.000 0.459 77 F N -0.678 119.244 119.950 -0.047 0.000 2.724 77 F HA 0.424 4.949 4.527 -0.003 0.000 0.306 77 F C 0.638 176.400 175.800 -0.062 0.000 1.100 77 F CA 0.448 58.418 58.000 -0.051 0.000 1.255 77 F CB 1.479 40.457 39.000 -0.037 0.000 1.072 77 F HN 0.107 nan 8.300 nan 0.000 0.589 78 G N 0.772 109.617 108.800 0.076 0.000 2.784 78 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.686 78 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.686 78 G C 0.040 174.961 174.900 0.034 0.000 1.156 78 G CA -0.656 44.461 45.100 0.028 0.000 0.757 78 G HN 0.156 nan 8.290 nan 0.000 0.642 79 Q N 0.048 119.853 119.800 0.009 0.000 2.096 79 Q HA -0.126 4.211 4.340 -0.004 0.000 0.204 79 Q C 2.056 178.036 176.000 -0.032 0.000 0.982 79 Q CA 1.782 57.579 55.803 -0.010 0.000 0.850 79 Q CB 0.015 28.745 28.738 -0.014 0.000 0.901 79 Q HN 0.654 nan 8.270 nan 0.000 0.422 80 E N 0.091 120.274 120.200 -0.028 0.000 2.371 80 E HA -0.045 4.303 4.350 -0.004 0.000 0.194 80 E C 1.386 177.954 176.600 -0.054 0.000 1.012 80 E CA 0.569 56.943 56.400 -0.042 0.000 0.860 80 E CB 0.245 29.925 29.700 -0.034 0.000 0.811 80 E HN 0.164 nan 8.360 nan 0.000 0.502 81 K N 0.832 121.209 120.400 -0.038 0.000 2.356 81 K HA 0.011 4.328 4.320 -0.004 0.000 0.195 81 K C 0.207 176.738 176.600 -0.114 0.000 1.037 81 K CA -0.040 56.211 56.287 -0.061 0.000 1.014 81 K CB -0.162 32.333 32.500 -0.009 0.000 0.815 81 K HN 0.083 nan 8.250 nan 0.000 0.507 82 D N 1.205 121.563 120.400 -0.070 0.000 2.531 82 D HA -0.071 4.567 4.640 -0.004 0.000 0.239 82 D C 1.223 177.389 176.300 -0.223 0.000 1.144 82 D CA 0.063 54.009 54.000 -0.091 0.000 0.869 82 D CB 1.004 41.800 40.800 -0.007 0.000 1.160 82 D HN -0.067 nan 8.370 nan 0.000 0.484 83 V N 1.841 121.506 119.914 -0.414 0.000 3.235 83 V HA 0.066 4.183 4.120 -0.004 0.000 0.259 83 V C 1.700 177.497 176.094 -0.495 0.000 1.133 83 V CA 0.560 62.467 62.300 -0.655 0.000 1.128 83 V CB -0.943 30.089 31.823 -1.319 0.000 0.757 83 V HN 0.457 nan 8.190 nan 0.000 0.469 84 F N 2.004 121.850 119.950 -0.174 0.000 2.098 84 F HA 0.253 4.778 4.527 -0.003 0.000 0.294 84 F C 2.807 178.681 175.800 0.123 0.000 1.107 84 F CA 1.834 59.838 58.000 0.006 0.000 1.234 84 F CB -1.065 38.019 39.000 0.141 0.000 1.002 84 F HN 0.203 nan 8.300 nan 0.000 0.472 85 A N 0.568 123.472 122.820 0.140 0.000 1.873 85 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 85 A C -0.156 177.454 177.584 0.042 0.000 1.193 85 A CA 2.015 53.962 52.037 -0.152 0.000 0.629 85 A CB -2.121 16.418 19.000 -0.768 0.000 0.826 85 A HN 0.234 nan 8.150 nan 0.000 0.447 86 P HA -0.163 nan 4.420 nan 0.000 0.216 86 P C 1.664 179.022 177.300 0.098 0.000 1.150 86 P CA 1.626 64.744 63.100 0.031 0.000 0.837 86 P CB -0.053 31.622 31.700 -0.041 0.000 0.786 87 R N -0.867 119.682 120.500 0.082 0.000 2.062 87 R HA -0.031 4.306 4.340 -0.004 0.000 0.229 87 R C 1.988 178.351 176.300 0.104 0.000 1.128 87 R CA 1.477 57.616 56.100 0.064 0.000 0.960 87 R CB -1.612 28.711 30.300 0.039 0.000 0.855 87 R HN 0.032 nan 8.270 nan 0.000 0.432 88 F N 0.511 120.604 119.950 0.238 0.000 2.250 88 F HA -0.127 4.398 4.527 -0.004 0.000 0.301 88 F C 2.358 178.311 175.800 0.255 0.000 1.077 88 F CA 1.494 59.659 58.000 0.276 0.000 1.348 88 F CB -0.398 38.823 39.000 0.369 0.000 1.040 88 F HN 0.020 nan 8.300 nan 0.000 0.509 89 S N -0.157 115.812 115.700 0.448 0.000 2.423 89 S HA -0.146 4.321 4.470 -0.004 0.000 0.231 89 S C 1.775 176.494 174.600 0.199 0.000 1.014 89 S CA 0.799 59.190 58.200 0.318 0.000 0.965 89 S CB -0.344 63.043 63.200 0.311 0.000 0.785 89 S HN 0.382 nan 8.310 nan 0.000 0.495 90 N N 2.893 121.694 118.700 0.169 0.000 2.036 90 N HA -0.063 4.674 4.740 -0.004 0.000 0.195 90 N C 0.796 176.376 175.510 0.115 0.000 1.037 90 N CA 1.161 54.278 53.050 0.112 0.000 0.855 90 N CB -0.479 38.053 38.487 0.076 0.000 1.033 90 N HN 0.323 nan 8.380 nan 0.000 0.423 91 N N 0.410 119.197 118.700 0.145 0.000 2.251 91 N HA 0.136 4.873 4.740 -0.004 0.000 0.217 91 N C 1.231 176.851 175.510 0.183 0.000 1.124 91 N CA -0.125 53.012 53.050 0.144 0.000 0.843 91 N CB 0.340 38.909 38.487 0.137 0.000 1.024 91 N HN 0.280 nan 8.380 nan 0.000 0.501 92 I N 0.636 121.323 120.570 0.195 0.000 2.361 92 I HA -0.230 3.937 4.170 -0.004 0.000 0.251 92 I C 1.602 177.862 176.117 0.238 0.000 1.133 92 I CA 0.899 62.340 61.300 0.234 0.000 1.413 92 I CB 0.201 38.278 38.000 0.129 0.000 1.073 92 I HN 0.005 nan 8.210 nan 0.000 0.424 93 I N 0.522 121.181 120.570 0.148 0.000 2.163 93 I HA -0.294 3.874 4.170 -0.004 0.000 0.243 93 I C 2.848 179.074 176.117 0.182 0.000 1.085 93 I CA 2.031 63.417 61.300 0.144 0.000 1.347 93 I CB -1.636 36.421 38.000 0.096 0.000 1.044 93 I HN 0.402 nan 8.210 nan 0.000 0.408 94 S N -0.019 115.772 115.700 0.153 0.000 2.383 94 S HA -0.160 4.307 4.470 -0.004 0.000 0.227 94 S C 2.034 176.717 174.600 0.139 0.000 1.026 94 S CA 1.823 60.102 58.200 0.131 0.000 0.981 94 S CB -0.793 62.470 63.200 0.105 0.000 0.818 94 S HN 0.428 nan 8.310 nan 0.000 0.472 95 T N 1.343 116.002 114.554 0.175 0.000 2.684 95 T HA -0.001 4.347 4.350 -0.004 0.000 0.267 95 T C 1.286 175.996 174.700 0.017 0.000 1.036 95 T CA 1.754 63.931 62.100 0.128 0.000 1.148 95 T CB -0.594 68.398 68.868 0.208 0.000 0.863 95 T HN 0.502 nan 8.240 nan 0.000 0.436 96 F N 1.294 121.227 119.950 -0.028 0.000 2.293 96 F HA 0.008 4.532 4.527 -0.005 0.000 0.297 96 F C 2.753 178.529 175.800 -0.041 0.000 1.089 96 F CA 0.623 58.536 58.000 -0.145 0.000 1.377 96 F CB -0.317 38.611 39.000 -0.120 0.000 1.051 96 F HN 0.133 nan 8.300 nan 0.000 0.511 97 Q N 0.155 120.096 119.800 0.235 0.000 2.112 97 Q HA -0.230 4.108 4.340 -0.004 0.000 0.206 97 Q C 1.822 177.889 176.000 0.113 0.000 0.987 97 Q CA 1.607 57.533 55.803 0.206 0.000 0.858 97 Q CB -0.270 28.557 28.738 0.148 0.000 0.905 97 Q HN 0.379 nan 8.270 nan 0.000 0.420 98 N N 0.350 119.072 118.700 0.037 0.000 2.171 98 N HA -0.073 4.664 4.740 -0.004 0.000 0.184 98 N C 1.814 177.275 175.510 -0.083 0.000 1.021 98 N CA 0.851 53.893 53.050 -0.013 0.000 0.854 98 N CB -0.199 38.279 38.487 -0.015 0.000 0.994 98 N HN 0.202 nan 8.380 nan 0.000 0.426 99 L N -0.264 120.831 121.223 -0.214 0.000 2.083 99 L HA -0.151 4.187 4.340 -0.004 0.000 0.209 99 L C 1.463 178.177 176.870 -0.261 0.000 1.083 99 L CA 1.012 55.635 54.840 -0.362 0.000 0.752 99 L CB -0.429 41.181 42.059 -0.748 0.000 0.899 99 L HN 0.149 nan 8.230 nan 0.000 0.433 100 Y N -0.054 120.208 120.300 -0.063 0.000 2.632 100 Y HA -0.034 4.513 4.550 -0.004 0.000 0.301 100 Y C 1.665 177.546 175.900 -0.032 0.000 1.172 100 Y CA 0.336 58.419 58.100 -0.029 0.000 1.328 100 Y CB -0.492 37.981 38.460 0.021 0.000 1.016 100 Y HN 0.069 nan 8.280 nan 0.000 0.529 101 R N -0.162 120.383 120.500 0.074 0.000 2.568 101 R HA 0.165 4.502 4.340 -0.004 0.000 0.288 101 R C 0.340 176.636 176.300 -0.007 0.000 1.077 101 R CA -0.114 56.006 56.100 0.032 0.000 1.102 101 R CB -0.592 29.718 30.300 0.016 0.000 1.278 101 R HN 0.260 nan 8.270 nan 0.000 0.560 102 C N -0.807 118.486 119.300 -0.013 0.000 2.480 102 C HA 0.538 4.996 4.460 -0.004 0.000 0.358 102 C C -1.983 172.990 174.990 -0.028 0.000 1.309 102 C CA -2.277 56.715 59.018 -0.045 0.000 2.465 102 C CB 0.538 28.234 27.740 -0.073 0.000 2.379 102 C HN 0.132 nan 8.230 nan 0.000 0.642 103 P HA 0.227 nan 4.420 nan 0.000 0.269 103 P C 1.076 178.361 177.300 -0.025 0.000 1.215 103 P CA 0.643 63.721 63.100 -0.036 0.000 0.780 103 P CB 0.179 31.849 31.700 -0.050 0.000 0.898 104 G N 2.173 110.961 108.800 -0.021 0.000 2.505 104 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.220 104 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.220 104 G C 0.907 175.795 174.900 -0.019 0.000 1.145 104 G CA 1.148 46.238 45.100 -0.017 0.000 0.761 104 G HN 0.649 nan 8.290 nan 0.000 0.571 105 D N 0.180 120.565 120.400 -0.026 0.000 2.378 105 D HA 0.011 4.648 4.640 -0.004 0.000 0.227 105 D C 0.966 177.249 176.300 -0.029 0.000 1.012 105 D CA 0.658 54.642 54.000 -0.026 0.000 0.905 105 D CB -0.205 40.579 40.800 -0.028 0.000 0.895 105 D HN 0.194 nan 8.370 nan 0.000 0.532 106 D N 0.085 120.463 120.400 -0.036 0.000 2.360 106 D HA 0.058 4.695 4.640 -0.004 0.000 0.210 106 D C 1.631 177.912 176.300 -0.031 0.000 1.047 106 D CA 0.186 54.154 54.000 -0.053 0.000 0.854 106 D CB 0.222 40.969 40.800 -0.089 0.000 0.936 106 D HN 0.195 nan 8.370 nan 0.000 0.514 107 K N 0.347 120.753 120.400 0.010 0.000 2.097 107 K HA -0.096 4.221 4.320 -0.004 0.000 0.206 107 K C 2.039 178.674 176.600 0.059 0.000 1.049 107 K CA 1.323 57.653 56.287 0.072 0.000 0.933 107 K CB 0.010 32.554 32.500 0.073 0.000 0.717 107 K HN 0.107 nan 8.250 nan 0.000 0.442 108 S N 1.180 116.892 115.700 0.021 0.000 2.419 108 S HA -0.125 4.343 4.470 -0.004 0.000 0.233 108 S C 1.648 176.255 174.600 0.011 0.000 1.016 108 S CA 0.980 59.190 58.200 0.016 0.000 0.974 108 S CB -0.115 63.087 63.200 0.003 0.000 0.786 108 S HN 0.241 nan 8.310 nan 0.000 0.492 109 K N 0.897 121.294 120.400 -0.004 0.000 2.155 109 K HA 0.205 4.522 4.320 -0.004 0.000 0.203 109 K C 1.955 178.531 176.600 -0.041 0.000 1.052 109 K CA 1.187 57.470 56.287 -0.007 0.000 0.948 109 K CB -0.349 32.133 32.500 -0.030 0.000 0.728 109 K HN 0.407 nan 8.250 nan 0.000 0.448 110 I N 0.652 121.185 120.570 -0.063 0.000 2.202 110 I HA -0.257 3.911 4.170 -0.004 0.000 0.242 110 I C 2.175 178.284 176.117 -0.013 0.000 1.091 110 I CA 0.986 62.231 61.300 -0.090 0.000 1.368 110 I CB -0.307 37.622 38.000 -0.119 0.000 1.058 110 I HN -0.102 nan 8.210 nan 0.000 0.410 111 V N 0.889 120.836 119.914 0.056 0.000 2.332 111 V HA -0.304 3.813 4.120 -0.004 0.000 0.248 111 V C 2.650 178.738 176.094 -0.009 0.000 1.055 111 V CA 1.950 64.280 62.300 0.050 0.000 1.038 111 V CB -0.837 31.022 31.823 0.061 0.000 0.651 111 V HN 0.414 nan 8.190 nan 0.000 0.450 112 R N -0.121 120.370 120.500 -0.014 0.000 2.096 112 R HA -0.182 4.155 4.340 -0.004 0.000 0.240 112 R C 2.239 178.494 176.300 -0.075 0.000 1.139 112 R CA 2.109 58.195 56.100 -0.023 0.000 0.952 112 R CB -0.410 29.888 30.300 -0.002 0.000 0.854 112 R HN 0.408 nan 8.270 nan 0.000 0.436 113 V N 1.393 121.220 119.914 -0.146 0.000 2.295 113 V HA -0.262 3.855 4.120 -0.004 0.000 0.246 113 V C 2.442 178.215 176.094 -0.535 0.000 1.049 113 V CA 1.789 63.870 62.300 -0.365 0.000 1.024 113 V CB -0.417 31.114 31.823 -0.487 0.000 0.648 113 V HN 0.351 nan 8.190 nan 0.000 0.447 114 L N 0.155 121.160 121.223 -0.363 0.000 2.042 114 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 114 L C 2.485 179.355 176.870 0.001 0.000 1.076 114 L CA 1.641 56.373 54.840 -0.179 0.000 0.749 114 L CB -0.741 41.274 42.059 -0.073 0.000 0.893 114 L HN 0.389 nan 8.230 nan 0.000 0.432 115 N N -0.010 118.687 118.700 -0.005 0.000 2.120 115 N HA -0.138 4.599 4.740 -0.004 0.000 0.188 115 N C 1.922 177.481 175.510 0.081 0.000 1.024 115 N CA 1.176 54.252 53.050 0.043 0.000 0.852 115 N CB -0.312 38.191 38.487 0.026 0.000 1.003 115 N HN 0.268 nan 8.380 nan 0.000 0.424 116 L N -0.858 120.402 121.223 0.062 0.000 2.046 116 L HA -0.144 4.193 4.340 -0.004 0.000 0.208 116 L C 2.173 179.216 176.870 0.287 0.000 1.077 116 L CA 0.863 55.779 54.840 0.126 0.000 0.747 116 L CB -0.375 41.735 42.059 0.085 0.000 0.896 116 L HN 0.220 nan 8.230 nan 0.000 0.432 117 W N 0.458 121.828 121.300 0.117 0.000 2.338 117 W HA -0.227 4.430 4.660 -0.006 0.000 0.304 117 W C 2.731 179.335 176.519 0.141 0.000 1.212 117 W CA 1.254 58.703 57.345 0.173 0.000 1.264 117 W CB -0.948 28.653 29.460 0.236 0.000 1.142 117 W HN 0.296 nan 8.180 nan 0.000 0.512 118 Q N 0.525 120.523 119.800 0.331 0.000 2.020 118 Q HA -0.212 4.125 4.340 -0.004 0.000 0.202 118 Q C 2.406 178.496 176.000 0.149 0.000 0.982 118 Q CA 1.985 57.908 55.803 0.201 0.000 0.838 118 Q CB -0.398 28.426 28.738 0.142 0.000 0.899 118 Q HN 0.097 nan 8.270 nan 0.000 0.423 119 K N -0.128 120.354 120.400 0.135 0.000 2.074 119 K HA -0.163 4.154 4.320 -0.004 0.000 0.209 119 K C 0.868 177.527 176.600 0.098 0.000 1.048 119 K CA 1.530 57.877 56.287 0.100 0.000 0.926 119 K CB 0.049 32.601 32.500 0.087 0.000 0.713 119 K HN 0.275 nan 8.250 nan 0.000 0.444 120 N N 1.188 119.964 118.700 0.127 0.000 2.230 120 N HA 0.004 4.741 4.740 -0.004 0.000 0.202 120 N C -0.674 174.889 175.510 0.088 0.000 1.119 120 N CA 0.089 53.201 53.050 0.104 0.000 0.851 120 N CB 0.368 38.927 38.487 0.120 0.000 0.990 120 N HN 0.168 nan 8.380 nan 0.000 0.497 121 N N 0.196 118.956 118.700 0.100 0.000 2.727 121 N HA -0.135 4.603 4.740 -0.004 0.000 0.249 121 N C 0.952 176.471 175.510 0.014 0.000 1.048 121 N CA 0.307 53.398 53.050 0.068 0.000 0.714 121 N CB -1.502 37.009 38.487 0.040 0.000 0.959 121 N HN 0.080 nan 8.380 nan 0.000 0.544 122 V N -1.787 118.143 119.914 0.027 0.000 2.453 122 V HA -0.014 4.104 4.120 -0.004 0.000 0.247 122 V C 0.949 176.770 176.094 -0.454 0.000 1.048 122 V CA 1.648 63.836 62.300 -0.187 0.000 1.049 122 V CB -0.236 31.471 31.823 -0.193 0.000 0.672 122 V HN 0.255 nan 8.190 nan 0.000 0.457 123 F N -1.069 118.797 119.950 -0.141 0.000 2.593 123 F HA 0.530 5.053 4.527 -0.005 0.000 0.320 123 F C 0.387 176.178 175.800 -0.015 0.000 1.060 123 F CA -1.318 56.620 58.000 -0.104 0.000 0.940 123 F CB 1.049 39.971 39.000 -0.130 0.000 1.268 123 F HN -0.341 nan 8.300 nan 0.000 0.475 124 K N 0.520 121.024 120.400 0.174 0.000 2.382 124 K HA 0.034 4.352 4.320 -0.004 0.000 0.275 124 K C 1.101 177.776 176.600 0.126 0.000 1.009 124 K CA 0.236 56.591 56.287 0.113 0.000 0.970 124 K CB 1.345 33.893 32.500 0.080 0.000 0.934 124 K HN 0.739 nan 8.250 nan 0.000 0.479 125 S N 2.606 118.362 115.700 0.094 0.000 2.399 125 S HA -0.180 4.288 4.470 -0.004 0.000 0.231 125 S C 1.529 176.167 174.600 0.062 0.000 1.022 125 S CA 1.936 60.185 58.200 0.082 0.000 0.983 125 S CB 0.012 63.251 63.200 0.065 0.000 0.803 125 S HN 0.667 nan 8.310 nan 0.000 0.480 126 E N 0.289 120.522 120.200 0.055 0.000 2.204 126 E HA -0.124 4.224 4.350 -0.004 0.000 0.195 126 E C 1.739 178.362 176.600 0.038 0.000 0.990 126 E CA 1.167 57.592 56.400 0.041 0.000 0.821 126 E CB -0.271 29.452 29.700 0.038 0.000 0.750 126 E HN 0.469 nan 8.360 nan 0.000 0.477 127 I N 1.066 121.668 120.570 0.054 0.000 2.333 127 I HA -0.123 4.045 4.170 -0.004 0.000 0.246 127 I C 2.333 178.439 176.117 -0.018 0.000 1.106 127 I CA 0.586 61.908 61.300 0.037 0.000 1.411 127 I CB -0.752 37.303 38.000 0.092 0.000 1.082 127 I HN 0.209 nan 8.210 nan 0.000 0.420 128 I N 0.436 121.015 120.570 0.014 0.000 2.286 128 I HA -0.218 3.949 4.170 -0.004 0.000 0.245 128 I C 2.535 178.633 176.117 -0.032 0.000 1.104 128 I CA 1.086 62.376 61.300 -0.017 0.000 1.397 128 I CB -1.243 36.810 38.000 0.088 0.000 1.072 128 I HN 0.237 nan 8.210 nan 0.000 0.417 129 Q N 1.484 121.286 119.800 0.003 0.000 2.077 129 Q HA -0.161 4.176 4.340 -0.004 0.000 0.206 129 Q C -0.716 175.280 176.000 -0.007 0.000 0.989 129 Q CA 2.305 58.111 55.803 0.005 0.000 0.853 129 Q CB -1.390 27.358 28.738 0.017 0.000 0.907 129 Q HN 0.260 nan 8.270 nan 0.000 0.418 130 P HA -0.106 nan 4.420 nan 0.000 0.220 130 P C 0.825 178.119 177.300 -0.011 0.000 1.148 130 P CA 1.065 64.161 63.100 -0.007 0.000 0.803 130 P CB -0.095 31.603 31.700 -0.002 0.000 0.782 131 L N -1.671 119.511 121.223 -0.068 0.000 2.056 131 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 131 L C 2.448 179.347 176.870 0.048 0.000 1.078 131 L CA 1.242 56.025 54.840 -0.094 0.000 0.749 131 L CB -1.019 40.742 42.059 -0.498 0.000 0.901 131 L HN -0.035 nan 8.230 nan 0.000 0.433 132 L N -0.727 120.501 121.223 0.009 0.000 2.027 132 L HA -0.119 4.218 4.340 -0.004 0.000 0.206 132 L C 1.031 177.910 176.870 0.016 0.000 1.074 132 L CA 0.612 55.475 54.840 0.037 0.000 0.745 132 L CB -0.499 41.574 42.059 0.023 0.000 0.898 132 L HN 0.247 nan 8.230 nan 0.000 0.433 136 A N 0.619 123.381 122.820 -0.096 0.000 1.902 136 A HA 0.286 4.603 4.320 -0.004 0.000 0.217 136 A C 2.356 179.969 177.584 0.048 0.000 1.181 136 A CA 2.570 54.597 52.037 -0.016 0.000 0.623 136 A CB -0.990 18.036 19.000 0.044 0.000 0.818 136 A HN 1.663 nan 8.150 nan 0.000 0.443 137 A N -0.291 122.536 122.820 0.011 0.000 1.933 137 A HA -0.029 4.288 4.320 -0.004 0.000 0.218 137 A C 2.115 179.700 177.584 0.001 0.000 1.175 137 A CA 1.443 53.503 52.037 0.038 0.000 0.628 137 A CB -0.578 18.415 19.000 -0.012 0.000 0.814 137 A HN 0.480 nan 8.150 nan 0.000 0.444 138 L N -0.419 120.745 121.223 -0.098 0.000 2.131 138 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 138 L C 2.108 178.920 176.870 -0.096 0.000 1.092 138 L CA 0.992 55.764 54.840 -0.113 0.000 0.759 138 L CB -0.419 41.515 42.059 -0.208 0.000 0.903 138 L HN 0.321 nan 8.230 nan 0.000 0.435 139 E N -0.945 119.174 120.200 -0.135 0.000 2.482 139 E HA -0.004 4.343 4.350 -0.004 0.000 0.196 139 E C 0.217 176.623 176.600 -0.323 0.000 1.047 139 E CA 0.512 56.779 56.400 -0.222 0.000 0.869 139 E CB -0.049 29.483 29.700 -0.280 0.000 0.836 139 E HN 0.584 nan 8.360 nan 0.000 0.520 140 H N 0.000 119.044 119.070 -0.043 0.000 2.539 140 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 140 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 140 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 140 H HN 0.000 nan 8.280 nan 0.000 0.496