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 2fjc_1_L DATA FIRST_RESID 27 DATA SEQUENCE PDARAIAAIC EQLRQHVADL GVLYIKLHNY HWHIYGIEFK QVHELLEEYY DATA SEQUENCE VSVTEAFDTI AERLLQLGAQ APASMAEYLA LSGIAEETEK EITIVSALAR DATA SEQUENCE VKRDFEYLST RFSQTQVLAA ESGDAVTDGI ITDILRTLGK AIWMLGATLK DATA SEQUENCE A 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.300 177.300 0.000 0.000 1.155 27 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 27 P CB 0.000 31.700 31.700 0.000 0.000 0.726 28 D N 0.969 121.369 120.400 -0.000 0.000 3.061 28 D HA 0.261 4.900 4.640 -0.002 0.000 0.243 28 D C 1.505 177.805 176.300 -0.000 0.000 1.572 28 D CA 0.663 54.663 54.000 -0.000 0.000 1.269 28 D CB -0.098 40.701 40.800 -0.001 0.000 1.023 28 D HN 0.218 nan 8.370 nan 0.000 0.280 29 A N 0.075 122.895 122.820 -0.001 0.000 2.172 29 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 29 A C 1.963 179.546 177.584 -0.001 0.000 1.154 29 A CA 0.803 52.839 52.037 -0.001 0.000 0.701 29 A CB -0.424 18.575 19.000 -0.001 0.000 0.789 29 A HN 0.159 nan 8.150 nan 0.000 0.465 30 R N -0.519 119.981 120.500 -0.001 0.000 2.127 30 R HA 0.124 4.463 4.340 -0.002 0.000 0.217 30 R C 2.261 178.561 176.300 -0.001 0.000 1.074 30 R CA 1.227 57.327 56.100 -0.001 0.000 0.991 30 R CB -0.896 29.404 30.300 -0.001 0.000 0.895 30 R HN 0.491 nan 8.270 nan 0.000 0.450 31 A N 2.153 124.973 122.820 0.000 0.000 1.874 31 A HA -0.044 4.275 4.320 -0.002 0.000 0.214 31 A C 2.224 179.809 177.584 0.002 0.000 1.189 31 A CA 1.011 53.049 52.037 0.001 0.000 0.615 31 A CB -0.488 18.514 19.000 0.002 0.000 0.830 31 A HN 0.348 nan 8.150 nan 0.000 0.443 32 I N -2.379 118.192 120.570 0.001 0.000 2.286 32 I HA -0.117 4.052 4.170 -0.002 0.000 0.248 32 I C 2.352 178.469 176.117 0.000 0.000 1.115 32 I CA 1.575 62.876 61.300 0.002 0.000 1.392 32 I CB -0.549 37.452 38.000 0.001 0.000 1.065 32 I HN 0.179 nan 8.210 nan 0.000 0.418 33 A N 1.487 124.305 122.820 -0.002 0.000 1.898 33 A HA 0.064 4.384 4.320 -0.002 0.000 0.216 33 A C 2.584 180.164 177.584 -0.007 0.000 1.181 33 A CA 1.768 53.803 52.037 -0.004 0.000 0.620 33 A CB -0.959 18.038 19.000 -0.004 0.000 0.819 33 A HN 0.604 nan 8.150 nan 0.000 0.442 34 A N -0.084 122.732 122.820 -0.006 0.000 1.898 34 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 34 A C 2.115 179.691 177.584 -0.013 0.000 1.181 34 A CA 1.470 53.501 52.037 -0.010 0.000 0.620 34 A CB -0.569 18.428 19.000 -0.006 0.000 0.819 34 A HN 0.483 nan 8.150 nan 0.000 0.442 35 I N -0.716 119.853 120.570 -0.002 0.000 2.226 35 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 35 I C 2.459 178.575 176.117 -0.001 0.000 1.100 35 I CA 1.046 62.351 61.300 0.008 0.000 1.374 35 I CB -0.398 37.614 38.000 0.020 0.000 1.057 35 I HN 0.373 nan 8.210 nan 0.000 0.413 36 C N 0.364 119.662 119.300 -0.004 0.000 2.425 36 C HA -0.156 4.304 4.460 -0.002 0.000 0.277 36 C C 2.770 177.744 174.990 -0.027 0.000 1.280 36 C CA 0.883 59.897 59.018 -0.008 0.000 1.744 36 C CB -0.865 26.872 27.740 -0.005 0.000 1.989 36 C HN 0.478 nan 8.230 nan 0.000 0.491 37 E N 0.555 120.735 120.200 -0.035 0.000 2.077 37 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 37 E C 2.359 178.894 176.600 -0.107 0.000 0.989 37 E CA 1.347 57.717 56.400 -0.050 0.000 0.800 37 E CB -0.294 29.383 29.700 -0.039 0.000 0.746 37 E HN 0.521 nan 8.360 nan 0.000 0.452 38 Q N -0.444 119.273 119.800 -0.139 0.000 2.046 38 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 38 Q C 2.149 177.840 176.000 -0.516 0.000 0.975 38 Q CA 0.832 56.445 55.803 -0.316 0.000 0.836 38 Q CB -0.347 28.279 28.738 -0.187 0.000 0.896 38 Q HN 0.270 nan 8.270 nan 0.000 0.428 39 L N 0.750 121.870 121.223 -0.171 0.000 2.042 39 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 39 L C 2.435 179.292 176.870 -0.022 0.000 1.076 39 L CA 1.648 56.493 54.840 0.008 0.000 0.749 39 L CB -0.720 41.380 42.059 0.068 0.000 0.893 39 L HN 0.146 nan 8.230 nan 0.000 0.432 40 R N -1.124 119.348 120.500 -0.045 0.000 2.091 40 R HA -0.221 4.118 4.340 -0.002 0.000 0.238 40 R C 2.233 178.536 176.300 0.004 0.000 1.136 40 R CA 1.514 57.614 56.100 0.000 0.000 0.959 40 R CB -0.369 29.933 30.300 0.003 0.000 0.856 40 R HN 0.502 nan 8.270 nan 0.000 0.437 41 Q N -0.062 119.683 119.800 -0.091 0.000 2.079 41 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 41 Q C 1.723 177.713 176.000 -0.017 0.000 0.974 41 Q CA 1.364 57.122 55.803 -0.075 0.000 0.840 41 Q CB 0.070 28.706 28.738 -0.170 0.000 0.898 41 Q HN 0.510 nan 8.270 nan 0.000 0.430 42 H N -0.267 118.799 119.070 -0.007 0.000 2.352 42 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 42 H C 2.323 177.693 175.328 0.069 0.000 1.097 42 H CA 1.542 57.584 56.048 -0.009 0.000 1.311 42 H CB -0.569 29.268 29.762 0.125 0.000 1.377 42 H HN 0.114 nan 8.280 nan 0.000 0.504 43 V N 1.254 121.269 119.914 0.168 0.000 2.287 43 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 43 V C 2.812 178.903 176.094 -0.004 0.000 1.053 43 V CA 1.713 64.047 62.300 0.057 0.000 1.027 43 V CB -1.131 30.661 31.823 -0.053 0.000 0.646 43 V HN 0.504 nan 8.190 nan 0.000 0.447 44 A N -0.102 122.718 122.820 -0.001 0.000 1.883 44 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 44 A C 2.020 179.576 177.584 -0.047 0.000 1.186 44 A CA 2.133 54.132 52.037 -0.063 0.000 0.624 44 A CB -0.680 18.428 19.000 0.179 0.000 0.822 44 A HN 0.550 nan 8.150 nan 0.000 0.444 45 D N -0.320 120.119 120.400 0.066 0.000 2.117 45 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 45 D C 1.831 178.192 176.300 0.102 0.000 0.987 45 D CA 0.854 54.917 54.000 0.104 0.000 0.829 45 D CB -0.326 40.584 40.800 0.183 0.000 0.961 45 D HN 0.225 nan 8.370 nan 0.000 0.460 46 L N 0.962 122.275 121.223 0.150 0.000 2.046 46 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 46 L C 2.539 179.425 176.870 0.027 0.000 1.077 46 L CA 1.640 56.594 54.840 0.190 0.000 0.747 46 L CB -1.502 40.766 42.059 0.348 0.000 0.896 46 L HN 0.063 nan 8.230 nan 0.000 0.432 47 G N -1.203 107.520 108.800 -0.128 0.000 2.446 47 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 47 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 47 G C 1.710 176.522 174.900 -0.147 0.000 1.168 47 G CA 1.121 45.961 45.100 -0.434 0.000 0.771 47 G HN 0.289 nan 8.290 nan 0.000 0.551 48 V N 0.684 120.557 119.914 -0.068 0.000 2.343 48 V HA -0.079 4.040 4.120 -0.002 0.000 0.247 48 V C 2.736 178.836 176.094 0.010 0.000 1.051 48 V CA 1.345 63.647 62.300 0.003 0.000 1.036 48 V CB -0.371 31.465 31.823 0.022 0.000 0.654 48 V HN 0.350 nan 8.190 nan 0.000 0.451 49 L N -1.165 120.087 121.223 0.049 0.000 2.083 49 L HA -0.225 4.115 4.340 -0.002 0.000 0.209 49 L C 2.491 179.413 176.870 0.088 0.000 1.083 49 L CA 2.042 56.933 54.840 0.084 0.000 0.752 49 L CB -0.440 41.722 42.059 0.171 0.000 0.899 49 L HN 0.468 nan 8.230 nan 0.000 0.433 50 Y N 0.722 120.994 120.300 -0.047 0.000 2.114 50 Y HA -0.316 4.233 4.550 -0.002 0.000 0.282 50 Y C 2.314 178.178 175.900 -0.061 0.000 1.165 50 Y CA 2.015 60.077 58.100 -0.063 0.000 1.148 50 Y CB -0.252 38.074 38.460 -0.223 0.000 0.972 50 Y HN 0.111 nan 8.280 nan 0.000 0.504 51 I N -0.309 120.161 120.570 -0.167 0.000 2.500 51 I HA -0.215 3.954 4.170 -0.002 0.000 0.252 51 I C 2.477 178.434 176.117 -0.267 0.000 1.142 51 I CA 1.121 62.240 61.300 -0.301 0.000 1.451 51 I CB -0.364 37.544 38.000 -0.154 0.000 1.093 51 I HN 0.127 nan 8.210 nan 0.000 0.430 52 K N 1.406 121.687 120.400 -0.198 0.000 2.057 52 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 52 K C 2.139 178.484 176.600 -0.424 0.000 1.049 52 K CA 1.329 57.437 56.287 -0.299 0.000 0.931 52 K CB -0.027 32.359 32.500 -0.189 0.000 0.714 52 K HN 0.243 nan 8.250 nan 0.000 0.440 53 L N -0.179 120.919 121.223 -0.208 0.000 2.131 53 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 53 L C 2.145 178.863 176.870 -0.253 0.000 1.092 53 L CA 1.257 56.045 54.840 -0.087 0.000 0.759 53 L CB -0.419 41.685 42.059 0.075 0.000 0.903 53 L HN 0.304 nan 8.230 nan 0.000 0.435 54 H N -0.968 117.726 119.070 -0.626 0.000 2.389 54 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 54 H C 2.225 176.913 175.328 -1.066 0.000 1.081 54 H CA 1.419 56.803 56.048 -1.106 0.000 1.345 54 H CB -0.059 28.739 29.762 -1.607 0.000 1.393 54 H HN 0.232 nan 8.280 nan 0.000 0.520 55 N N 0.245 118.636 118.700 -0.516 0.000 2.036 55 N HA -0.212 4.527 4.740 -0.002 0.000 0.195 55 N C 1.400 176.888 175.510 -0.037 0.000 1.037 55 N CA 1.647 54.600 53.050 -0.161 0.000 0.855 55 N CB -0.318 38.039 38.487 -0.217 0.000 1.033 55 N HN 0.302 nan 8.380 nan 0.000 0.423 56 Y N 0.413 120.728 120.300 0.024 0.000 2.181 56 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 56 Y C 2.597 178.530 175.900 0.056 0.000 1.146 56 Y CA 1.265 59.404 58.100 0.065 0.000 1.164 56 Y CB -1.407 37.062 38.460 0.016 0.000 0.982 56 Y HN 0.366 nan 8.280 nan 0.000 0.515 57 H N -0.878 118.163 119.070 -0.048 0.000 2.353 57 H HA -0.234 4.321 4.556 -0.002 0.000 0.298 57 H C 1.588 177.012 175.328 0.161 0.000 1.103 57 H CA 2.471 58.433 56.048 -0.143 0.000 1.293 57 H CB -0.344 29.142 29.762 -0.459 0.000 1.372 57 H HN 0.231 nan 8.280 nan 0.000 0.501 58 W N -0.425 120.881 121.300 0.011 0.000 2.494 58 W HA 0.053 4.712 4.660 -0.001 0.000 0.286 58 W C 1.662 178.100 176.519 -0.135 0.000 1.218 58 W CA 1.058 58.307 57.345 -0.160 0.000 1.313 58 W CB -0.855 28.326 29.460 -0.466 0.000 1.105 58 W HN 0.497 nan 8.180 nan 0.000 0.561 59 H N -0.429 118.922 119.070 0.468 0.000 2.586 59 H HA 0.157 4.712 4.556 -0.002 0.000 0.273 59 H C 1.039 176.597 175.328 0.384 0.000 0.997 59 H CA -0.225 56.046 56.048 0.371 0.000 1.177 59 H CB 0.041 29.990 29.762 0.312 0.000 1.471 59 H HN -0.074 nan 8.280 nan 0.000 0.538 60 I N -0.758 120.093 120.570 0.469 0.000 3.004 60 I HA 0.225 4.394 4.170 -0.002 0.000 0.287 60 I C -0.413 175.988 176.117 0.473 0.000 1.144 60 I CA -0.864 60.653 61.300 0.362 0.000 1.353 60 I CB 0.423 38.565 38.000 0.236 0.000 1.417 60 I HN 0.009 nan 8.210 nan 0.000 0.602 61 Y N 0.910 121.355 120.300 0.243 0.000 2.581 61 Y HA 0.884 5.433 4.550 -0.001 0.000 0.337 61 Y C -0.457 175.522 175.900 0.132 0.000 1.108 61 Y CA -0.651 57.535 58.100 0.144 0.000 1.033 61 Y CB 1.160 39.640 38.460 0.032 0.000 1.318 61 Y HN 1.160 nan 8.280 nan 0.000 0.459 62 G N 1.578 110.500 108.800 0.202 0.000 2.339 62 G HA2 0.067 4.026 3.960 -0.002 0.000 0.381 62 G HA3 0.067 4.026 3.960 -0.002 0.000 0.381 62 G C -0.675 174.299 174.900 0.123 0.000 1.400 62 G CA -0.442 44.716 45.100 0.096 0.000 1.002 62 G HN 0.862 nan 8.290 nan 0.000 0.633 63 I N 0.310 120.926 120.570 0.077 0.000 2.423 63 I HA -0.072 4.097 4.170 -0.002 0.000 0.254 63 I C 2.065 178.227 176.117 0.076 0.000 1.151 63 I CA 1.811 63.152 61.300 0.069 0.000 1.421 63 I CB -0.479 37.544 38.000 0.038 0.000 1.079 63 I HN 0.673 nan 8.210 nan 0.000 0.431 64 E N -0.543 119.692 120.200 0.058 0.000 2.476 64 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 64 E C 1.456 178.084 176.600 0.047 0.000 1.064 64 E CA -0.181 56.237 56.400 0.030 0.000 0.866 64 E CB -0.541 29.148 29.700 -0.017 0.000 0.952 64 E HN 0.319 nan 8.360 nan 0.000 0.492 65 F N 2.389 122.329 119.950 -0.017 0.000 2.037 65 F HA -0.421 4.105 4.527 -0.001 0.000 0.296 65 F C 2.137 177.944 175.800 0.012 0.000 1.132 65 F CA 2.277 60.274 58.000 -0.006 0.000 1.211 65 F CB -0.137 38.856 39.000 -0.012 0.000 0.951 65 F HN -0.039 nan 8.300 nan 0.000 0.503 66 K N -0.549 119.817 120.400 -0.058 0.000 2.059 66 K HA -0.314 4.005 4.320 -0.002 0.000 0.212 66 K C 2.061 178.569 176.600 -0.153 0.000 1.050 66 K CA 2.168 58.376 56.287 -0.133 0.000 0.927 66 K CB -0.246 32.278 32.500 0.040 0.000 0.714 66 K HN 0.359 nan 8.250 nan 0.000 0.447 67 Q N 0.050 119.785 119.800 -0.109 0.000 2.050 67 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 67 Q C 2.097 177.996 176.000 -0.169 0.000 0.980 67 Q CA 1.586 57.320 55.803 -0.115 0.000 0.840 67 Q CB -0.215 28.472 28.738 -0.085 0.000 0.898 67 Q HN 0.150 nan 8.270 nan 0.000 0.424 68 V N -0.052 119.751 119.914 -0.186 0.000 2.427 68 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 68 V C 2.099 178.052 176.094 -0.235 0.000 1.051 68 V CA 1.965 64.143 62.300 -0.203 0.000 1.048 68 V CB -0.642 31.087 31.823 -0.157 0.000 0.666 68 V HN 0.447 nan 8.190 nan 0.000 0.456 69 H N 0.891 119.674 119.070 -0.477 0.000 2.319 69 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 69 H C 2.276 177.503 175.328 -0.169 0.000 1.092 69 H CA 2.404 58.157 56.048 -0.492 0.000 1.302 69 H CB 0.036 29.190 29.762 -1.012 0.000 1.373 69 H HN 0.520 nan 8.280 nan 0.000 0.497 70 E N -0.577 119.508 120.200 -0.192 0.000 2.072 70 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 70 E C 2.171 178.567 176.600 -0.341 0.000 0.982 70 E CA 0.835 57.101 56.400 -0.225 0.000 0.803 70 E CB -0.086 29.533 29.700 -0.135 0.000 0.755 70 E HN 0.349 nan 8.360 nan 0.000 0.453 71 L N 0.891 121.902 121.223 -0.354 0.000 2.012 71 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 71 L C 1.948 178.386 176.870 -0.719 0.000 1.073 71 L CA 1.507 56.029 54.840 -0.531 0.000 0.748 71 L CB -0.402 41.358 42.059 -0.497 0.000 0.891 71 L HN 0.118 nan 8.230 nan 0.000 0.431 72 L N -0.014 120.915 121.223 -0.490 0.000 2.079 72 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 72 L C 2.630 179.125 176.870 -0.624 0.000 1.081 72 L CA 1.989 56.620 54.840 -0.348 0.000 0.752 72 L CB -1.397 40.587 42.059 -0.124 0.000 0.896 72 L HN 0.573 nan 8.230 nan 0.000 0.433 73 E N -0.325 119.318 120.200 -0.929 0.000 2.072 73 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 73 E C 1.951 177.925 176.600 -1.043 0.000 0.985 73 E CA 1.115 56.545 56.400 -1.616 0.000 0.801 73 E CB 0.056 29.080 29.700 -1.128 0.000 0.750 73 E HN 0.529 nan 8.360 nan 0.000 0.452 74 E N -0.522 119.327 120.200 -0.585 0.000 2.085 74 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 74 E C 1.986 178.521 176.600 -0.109 0.000 0.994 74 E CA 1.343 57.554 56.400 -0.314 0.000 0.801 74 E CB -0.171 29.363 29.700 -0.277 0.000 0.743 74 E HN 0.379 nan 8.360 nan 0.000 0.453 75 Y N -0.106 120.088 120.300 -0.177 0.000 2.114 75 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 75 Y C 2.387 178.335 175.900 0.080 0.000 1.143 75 Y CA 1.228 59.342 58.100 0.024 0.000 1.135 75 Y CB -1.313 37.237 38.460 0.151 0.000 0.980 75 Y HN 0.306 nan 8.280 nan 0.000 0.499 76 Y N -1.748 118.626 120.300 0.125 0.000 2.439 76 Y HA 0.051 4.600 4.550 -0.002 0.000 0.292 76 Y C 2.101 178.135 175.900 0.224 0.000 1.130 76 Y CA 0.119 58.291 58.100 0.119 0.000 1.254 76 Y CB -1.567 36.761 38.460 -0.221 0.000 1.000 76 Y HN -0.113 nan 8.280 nan 0.000 0.554 77 V N -0.018 120.051 119.914 0.258 0.000 2.379 77 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 77 V C 2.728 178.921 176.094 0.166 0.000 1.044 77 V CA 2.053 64.490 62.300 0.228 0.000 1.036 77 V CB -0.765 31.082 31.823 0.040 0.000 0.664 77 V HN 0.589 nan 8.190 nan 0.000 0.453 78 S N -0.544 115.234 115.700 0.130 0.000 2.383 78 S HA -0.153 4.316 4.470 -0.002 0.000 0.227 78 S C 1.992 176.656 174.600 0.108 0.000 1.026 78 S CA 1.778 60.033 58.200 0.093 0.000 0.981 78 S CB -0.124 63.124 63.200 0.080 0.000 0.818 78 S HN 0.303 nan 8.310 nan 0.000 0.472 79 V N 0.861 120.887 119.914 0.186 0.000 2.343 79 V HA -0.111 4.008 4.120 -0.002 0.000 0.247 79 V C 2.732 178.930 176.094 0.174 0.000 1.051 79 V CA 2.266 64.686 62.300 0.200 0.000 1.036 79 V CB -1.100 30.904 31.823 0.302 0.000 0.654 79 V HN 0.578 nan 8.190 nan 0.000 0.451 80 T N -1.188 113.452 114.554 0.143 0.000 2.962 80 T HA -0.176 4.173 4.350 -0.002 0.000 0.270 80 T C 1.831 176.600 174.700 0.114 0.000 1.088 80 T CA 1.604 63.684 62.100 -0.033 0.000 1.127 80 T CB -0.078 68.616 68.868 -0.290 0.000 0.883 80 T HN 0.655 nan 8.240 nan 0.000 0.493 81 E N 0.055 120.316 120.200 0.102 0.000 2.046 81 E HA -0.041 4.308 4.350 -0.002 0.000 0.190 81 E C 2.365 179.004 176.600 0.064 0.000 0.982 81 E CA 0.921 57.364 56.400 0.072 0.000 0.800 81 E CB -0.230 29.496 29.700 0.044 0.000 0.756 81 E HN 0.511 nan 8.360 nan 0.000 0.449 82 A N 0.735 123.591 122.820 0.061 0.000 1.933 82 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 82 A C 1.988 179.630 177.584 0.097 0.000 1.175 82 A CA 1.239 53.290 52.037 0.024 0.000 0.628 82 A CB -0.910 18.082 19.000 -0.014 0.000 0.814 82 A HN 0.517 nan 8.150 nan 0.000 0.444 83 F N 1.144 121.089 119.950 -0.008 0.000 2.065 83 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 83 F C 1.813 177.603 175.800 -0.016 0.000 1.112 83 F CA 2.434 60.424 58.000 -0.018 0.000 1.212 83 F CB -0.465 38.486 39.000 -0.083 0.000 0.975 83 F HN 0.348 nan 8.300 nan 0.000 0.476 84 D N -0.880 119.545 120.400 0.042 0.000 2.149 84 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 84 D C 2.384 178.632 176.300 -0.086 0.000 0.972 84 D CA 1.894 55.846 54.000 -0.080 0.000 0.835 84 D CB -0.209 40.615 40.800 0.040 0.000 0.966 84 D HN 0.454 nan 8.370 nan 0.000 0.476 85 T N -1.493 113.035 114.554 -0.043 0.000 2.821 85 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 85 T C 2.188 176.855 174.700 -0.055 0.000 1.046 85 T CA 0.770 62.842 62.100 -0.047 0.000 1.139 85 T CB -0.534 68.307 68.868 -0.044 0.000 0.871 85 T HN 0.163 nan 8.240 nan 0.000 0.454 86 I N 1.664 122.202 120.570 -0.054 0.000 2.252 86 I HA -0.028 4.141 4.170 -0.002 0.000 0.245 86 I C 3.220 179.304 176.117 -0.054 0.000 1.102 86 I CA 1.036 62.323 61.300 -0.021 0.000 1.385 86 I CB -0.579 37.454 38.000 0.055 0.000 1.064 86 I HN 0.364 nan 8.210 nan 0.000 0.414 87 A N 0.599 123.330 122.820 -0.149 0.000 1.902 87 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 87 A C 2.158 179.682 177.584 -0.099 0.000 1.181 87 A CA 1.674 53.606 52.037 -0.174 0.000 0.623 87 A CB -0.549 18.243 19.000 -0.348 0.000 0.818 87 A HN 0.468 nan 8.150 nan 0.000 0.443 88 E N -1.067 119.081 120.200 -0.087 0.000 2.208 88 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 88 E C 2.193 178.772 176.600 -0.035 0.000 0.988 88 E CA 0.909 57.278 56.400 -0.053 0.000 0.828 88 E CB -0.100 29.573 29.700 -0.044 0.000 0.763 88 E HN 0.449 nan 8.360 nan 0.000 0.478 89 R N 1.357 121.839 120.500 -0.031 0.000 2.092 89 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 89 R C 2.084 178.378 176.300 -0.010 0.000 1.119 89 R CA 0.803 56.894 56.100 -0.016 0.000 0.970 89 R CB -0.706 29.589 30.300 -0.008 0.000 0.864 89 R HN 0.152 nan 8.270 nan 0.000 0.440 90 L N 0.308 121.524 121.223 -0.012 0.000 2.042 90 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 90 L C 1.981 178.844 176.870 -0.012 0.000 1.076 90 L CA 1.717 56.552 54.840 -0.007 0.000 0.749 90 L CB -0.550 41.502 42.059 -0.011 0.000 0.893 90 L HN 0.279 nan 8.230 nan 0.000 0.432 91 L N -1.245 119.966 121.223 -0.019 0.000 2.046 91 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 91 L C 2.585 179.448 176.870 -0.012 0.000 1.077 91 L CA 1.420 56.250 54.840 -0.016 0.000 0.747 91 L CB -0.615 41.431 42.059 -0.021 0.000 0.896 91 L HN 0.377 nan 8.230 nan 0.000 0.432 92 Q N -0.077 119.716 119.800 -0.012 0.000 2.170 92 Q HA -0.150 4.189 4.340 -0.002 0.000 0.203 92 Q C 2.063 178.059 176.000 -0.007 0.000 0.976 92 Q CA 1.097 56.894 55.803 -0.009 0.000 0.858 92 Q CB -0.111 28.621 28.738 -0.010 0.000 0.907 92 Q HN 0.526 nan 8.270 nan 0.000 0.433 93 L N -0.399 120.821 121.223 -0.005 0.000 2.650 93 L HA 0.058 4.397 4.340 -0.002 0.000 0.235 93 L C 1.062 177.930 176.870 -0.003 0.000 1.149 93 L CA 0.470 55.308 54.840 -0.003 0.000 0.887 93 L CB -0.297 41.763 42.059 0.000 0.000 1.021 93 L HN 0.480 nan 8.230 nan 0.000 0.441 94 G N -0.472 108.325 108.800 -0.005 0.000 2.176 94 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.253 94 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.253 94 G C 0.311 175.208 174.900 -0.004 0.000 0.979 94 G CA 0.067 45.164 45.100 -0.004 0.000 0.641 94 G HN 0.518 nan 8.290 nan 0.000 0.530 95 A N -0.556 122.261 122.820 -0.005 0.000 2.261 95 A HA 0.847 5.166 4.320 -0.002 0.000 0.323 95 A C 0.223 177.804 177.584 -0.006 0.000 1.107 95 A CA -0.305 51.729 52.037 -0.004 0.000 0.883 95 A CB 0.731 19.729 19.000 -0.003 0.000 1.251 95 A HN 0.414 nan 8.150 nan 0.000 0.502 96 Q N -0.223 119.575 119.800 -0.004 0.000 2.274 96 Q HA 0.578 4.917 4.340 -0.002 0.000 0.260 96 Q C -0.459 175.540 176.000 -0.002 0.000 0.974 96 Q CA -0.737 55.063 55.803 -0.005 0.000 0.876 96 Q CB 2.084 30.819 28.738 -0.005 0.000 1.297 96 Q HN 0.823 nan 8.270 nan 0.000 0.446 97 A N 3.294 126.111 122.820 -0.005 0.000 2.327 97 A HA 0.519 4.838 4.320 -0.002 0.000 0.283 97 A C -2.103 175.501 177.584 0.033 0.000 1.127 97 A CA -1.349 50.690 52.037 0.004 0.000 0.810 97 A CB -0.088 18.892 19.000 -0.033 0.000 1.066 97 A HN 0.460 nan 8.150 nan 0.000 0.492 98 P HA 0.280 nan 4.420 nan 0.000 0.267 98 P C -0.440 176.911 177.300 0.085 0.000 1.209 98 P CA 0.289 63.442 63.100 0.089 0.000 0.763 98 P CB 1.153 32.983 31.700 0.217 0.000 0.816 99 A N 2.311 125.069 122.820 -0.103 0.000 3.308 99 A HA 0.524 4.843 4.320 -0.002 0.000 0.275 99 A C -0.004 177.433 177.584 -0.245 0.000 0.950 99 A CA -0.249 51.732 52.037 -0.093 0.000 0.987 99 A CB -0.152 18.853 19.000 0.009 0.000 1.146 99 A HN 0.609 nan 8.150 nan 0.000 0.488 100 S N -1.148 114.177 115.700 -0.625 0.000 2.565 100 S HA 0.469 4.938 4.470 -0.002 0.000 0.274 100 S C 0.571 174.798 174.600 -0.622 0.000 1.144 100 S CA -0.552 57.396 58.200 -0.420 0.000 0.849 100 S CB 0.558 63.620 63.200 -0.230 0.000 1.103 100 S HN 0.177 nan 8.310 nan 0.000 0.455 101 M N 1.679 121.143 119.600 -0.227 0.000 2.213 101 M HA -0.034 4.446 4.480 -0.002 0.000 0.263 101 M C 2.489 178.766 176.300 -0.039 0.000 1.062 101 M CA 1.956 57.236 55.300 -0.033 0.000 1.105 101 M CB -0.837 31.795 32.600 0.054 0.000 1.385 101 M HN 0.934 nan 8.290 nan 0.000 0.417 102 A N 0.864 123.637 122.820 -0.078 0.000 1.883 102 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 102 A C 1.940 179.500 177.584 -0.040 0.000 1.186 102 A CA 1.955 53.967 52.037 -0.042 0.000 0.624 102 A CB -0.719 18.253 19.000 -0.046 0.000 0.822 102 A HN 0.556 nan 8.150 nan 0.000 0.444 103 E N -1.279 118.850 120.200 -0.118 0.000 2.072 103 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 103 E C 1.923 178.564 176.600 0.069 0.000 0.985 103 E CA 1.405 57.764 56.400 -0.068 0.000 0.801 103 E CB -0.364 29.251 29.700 -0.141 0.000 0.750 103 E HN 0.750 nan 8.360 nan 0.000 0.452 104 Y N 0.897 121.233 120.300 0.060 0.000 2.145 104 Y HA -0.163 4.386 4.550 -0.002 0.000 0.286 104 Y C 2.214 178.146 175.900 0.053 0.000 1.145 104 Y CA 0.658 58.802 58.100 0.074 0.000 1.148 104 Y CB -0.808 37.709 38.460 0.096 0.000 0.981 104 Y HN 0.028 nan 8.280 nan 0.000 0.507 105 L N -0.894 120.447 121.223 0.196 0.000 2.131 105 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 105 L C 2.513 179.432 176.870 0.082 0.000 1.092 105 L CA 1.086 55.994 54.840 0.113 0.000 0.759 105 L CB -0.685 41.419 42.059 0.075 0.000 0.903 105 L HN 0.204 nan 8.230 nan 0.000 0.435 106 A N -0.445 122.421 122.820 0.078 0.000 1.970 106 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 106 A C 2.117 179.740 177.584 0.065 0.000 1.170 106 A CA 0.948 53.019 52.037 0.056 0.000 0.645 106 A CB -0.193 18.830 19.000 0.038 0.000 0.816 106 A HN 0.379 nan 8.150 nan 0.000 0.447 107 L N -1.173 120.108 121.223 0.097 0.000 2.408 107 L HA 0.125 4.464 4.340 -0.002 0.000 0.215 107 L C 1.367 178.292 176.870 0.090 0.000 1.081 107 L CA 0.116 55.010 54.840 0.091 0.000 0.840 107 L CB -0.039 42.089 42.059 0.115 0.000 1.002 107 L HN 0.285 nan 8.230 nan 0.000 0.468 108 S N 0.286 116.048 115.700 0.105 0.000 2.549 108 S HA 0.187 4.656 4.470 -0.002 0.000 0.286 108 S C 1.115 175.744 174.600 0.048 0.000 1.314 108 S CA 0.066 58.317 58.200 0.085 0.000 1.062 108 S CB 1.253 64.500 63.200 0.078 0.000 0.865 108 S HN 0.316 nan 8.310 nan 0.000 0.498 109 G N 4.053 112.884 108.800 0.051 0.000 3.233 109 G HA2 0.282 4.241 3.960 -0.002 0.000 0.234 109 G HA3 0.282 4.241 3.960 -0.002 0.000 0.234 109 G C 0.116 174.824 174.900 -0.320 0.000 1.137 109 G CA -0.251 44.825 45.100 -0.039 0.000 0.763 109 G HN 0.677 nan 8.290 nan 0.000 0.549 110 I N 1.763 122.203 120.570 -0.216 0.000 2.354 110 I HA 0.464 4.633 4.170 -0.002 0.000 0.292 110 I C 0.430 176.478 176.117 -0.114 0.000 0.989 110 I CA -0.918 60.238 61.300 -0.241 0.000 1.188 110 I CB 1.917 39.837 38.000 -0.133 0.000 1.342 110 I HN 0.024 nan 8.210 nan 0.000 0.457 111 A N 6.457 129.211 122.820 -0.110 0.000 2.401 111 A HA 0.317 4.636 4.320 -0.002 0.000 0.259 111 A C 0.131 177.695 177.584 -0.033 0.000 1.103 111 A CA -0.394 51.611 52.037 -0.054 0.000 0.789 111 A CB 0.234 19.207 19.000 -0.045 0.000 1.035 111 A HN 0.742 nan 8.150 nan 0.000 0.491 112 E N 0.636 120.825 120.200 -0.019 0.000 2.373 112 E HA 0.183 4.532 4.350 -0.002 0.000 0.263 112 E C -0.546 176.043 176.600 -0.019 0.000 1.073 112 E CA -0.365 56.021 56.400 -0.023 0.000 0.894 112 E CB 0.731 30.426 29.700 -0.009 0.000 1.008 112 E HN 0.634 nan 8.360 nan 0.000 0.420 113 E N 1.115 121.285 120.200 -0.050 0.000 2.180 113 E HA 0.008 4.357 4.350 -0.002 0.000 0.283 113 E C 0.414 177.013 176.600 -0.002 0.000 1.061 113 E CA 0.029 56.412 56.400 -0.028 0.000 0.861 113 E CB 0.655 30.267 29.700 -0.147 0.000 1.056 113 E HN 0.528 nan 8.360 nan 0.000 0.407 114 T N 0.593 115.159 114.554 0.020 0.000 3.051 114 T HA 0.006 4.355 4.350 -0.002 0.000 0.255 114 T C 0.540 175.250 174.700 0.016 0.000 1.085 114 T CA 0.188 62.298 62.100 0.017 0.000 1.109 114 T CB -0.242 68.636 68.868 0.015 0.000 0.921 114 T HN 0.538 nan 8.240 nan 0.000 0.488 115 E N 1.060 121.281 120.200 0.035 0.000 2.283 115 E HA 0.598 4.947 4.350 -0.002 0.000 0.271 115 E C -1.049 175.559 176.600 0.013 0.000 1.031 115 E CA -1.062 55.354 56.400 0.027 0.000 0.868 115 E CB 1.067 30.801 29.700 0.056 0.000 1.094 115 E HN -0.043 nan 8.360 nan 0.000 0.401 116 K N 0.556 120.915 120.400 -0.070 0.000 2.258 116 K HA 0.250 4.569 4.320 -0.002 0.000 0.236 116 K C -1.182 175.412 176.600 -0.011 0.000 1.008 116 K CA -0.840 55.301 56.287 -0.242 0.000 0.869 116 K CB 1.154 33.313 32.500 -0.568 0.000 1.171 116 K HN 0.752 nan 8.250 nan 0.000 0.447 117 E N 0.890 121.158 120.200 0.114 0.000 4.156 117 E HA -0.226 4.123 4.350 -0.002 0.000 0.158 117 E C -1.460 175.343 176.600 0.338 0.000 1.861 117 E CA 0.139 56.687 56.400 0.246 0.000 0.926 117 E CB -0.541 29.208 29.700 0.081 0.000 1.062 117 E HN 0.522 nan 8.360 nan 0.000 0.347 118 I N 3.281 124.103 120.570 0.419 0.000 2.769 118 I HA 0.444 4.613 4.170 -0.002 0.000 0.298 118 I C 0.379 176.496 176.117 -0.000 0.000 1.128 118 I CA -0.096 61.358 61.300 0.256 0.000 1.031 118 I CB 1.763 39.901 38.000 0.231 0.000 1.235 118 I HN 0.472 nan 8.210 nan 0.000 0.423 119 T N 3.574 118.033 114.554 -0.157 0.000 2.856 119 T HA 0.242 4.591 4.350 -0.002 0.000 0.306 119 T C 1.300 175.837 174.700 -0.273 0.000 1.062 119 T CA -0.278 61.569 62.100 -0.422 0.000 1.083 119 T CB 1.009 69.732 68.868 -0.241 0.000 0.984 119 T HN 0.533 nan 8.240 nan 0.000 0.542 120 I N 1.658 122.060 120.570 -0.280 0.000 2.202 120 I HA -0.159 4.010 4.170 -0.002 0.000 0.242 120 I C 2.747 178.766 176.117 -0.164 0.000 1.091 120 I CA 1.541 62.736 61.300 -0.175 0.000 1.368 120 I CB -0.493 37.429 38.000 -0.131 0.000 1.058 120 I HN 0.750 nan 8.210 nan 0.000 0.410 121 V N -2.629 117.197 119.914 -0.147 0.000 2.490 121 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 121 V C 2.418 178.428 176.094 -0.141 0.000 1.061 121 V CA 2.130 64.355 62.300 -0.125 0.000 1.064 121 V CB -0.843 30.924 31.823 -0.094 0.000 0.670 121 V HN 0.372 nan 8.190 nan 0.000 0.461 122 S N 0.675 116.288 115.700 -0.145 0.000 2.368 122 S HA -0.050 4.420 4.470 -0.002 0.000 0.224 122 S C 2.152 176.606 174.600 -0.243 0.000 1.029 122 S CA 1.628 59.743 58.200 -0.142 0.000 0.988 122 S CB -0.527 62.618 63.200 -0.092 0.000 0.838 122 S HN 0.964 nan 8.310 nan 0.000 0.462 123 A N 1.611 124.232 122.820 -0.331 0.000 1.873 123 A HA 0.074 4.393 4.320 -0.002 0.000 0.215 123 A C 2.197 179.423 177.584 -0.597 0.000 1.186 123 A CA 1.377 52.997 52.037 -0.695 0.000 0.616 123 A CB -0.858 17.800 19.000 -0.570 0.000 0.823 123 A HN 0.562 nan 8.150 nan 0.000 0.442 124 L N -0.724 120.299 121.223 -0.332 0.000 2.046 124 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 124 L C 3.106 179.848 176.870 -0.214 0.000 1.077 124 L CA 1.107 55.810 54.840 -0.229 0.000 0.747 124 L CB -0.678 41.296 42.059 -0.141 0.000 0.896 124 L HN 0.454 nan 8.230 nan 0.000 0.432 125 A N 0.286 122.994 122.820 -0.187 0.000 1.908 125 A HA -0.215 4.105 4.320 -0.002 0.000 0.218 125 A C 2.394 179.888 177.584 -0.150 0.000 1.181 125 A CA 1.579 53.534 52.037 -0.137 0.000 0.627 125 A CB -0.455 18.483 19.000 -0.104 0.000 0.818 125 A HN 0.348 nan 8.150 nan 0.000 0.445 126 R N -0.479 119.895 120.500 -0.209 0.000 2.075 126 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 126 R C 2.204 178.398 176.300 -0.177 0.000 1.126 126 R CA 1.528 57.530 56.100 -0.163 0.000 0.963 126 R CB -0.714 29.495 30.300 -0.153 0.000 0.858 126 R HN 0.599 nan 8.270 nan 0.000 0.435 127 V N -0.043 119.691 119.914 -0.300 0.000 2.427 127 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 127 V C 2.208 177.954 176.094 -0.579 0.000 1.051 127 V CA 1.812 63.838 62.300 -0.457 0.000 1.048 127 V CB -0.514 30.978 31.823 -0.552 0.000 0.666 127 V HN 0.199 nan 8.190 nan 0.000 0.456 128 K N 0.542 120.744 120.400 -0.330 0.000 2.063 128 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 128 K C 2.554 179.140 176.600 -0.023 0.000 1.048 128 K CA 1.943 58.148 56.287 -0.136 0.000 0.928 128 K CB -0.317 32.147 32.500 -0.060 0.000 0.713 128 K HN 0.521 nan 8.250 nan 0.000 0.442 129 R N 0.367 120.843 120.500 -0.041 0.000 2.081 129 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 129 R C 1.491 177.841 176.300 0.082 0.000 1.131 129 R CA 2.078 58.193 56.100 0.025 0.000 0.960 129 R CB -0.100 30.201 30.300 0.000 0.000 0.856 129 R HN 0.269 nan 8.270 nan 0.000 0.436 130 D N -0.331 120.090 120.400 0.035 0.000 2.178 130 D HA -0.140 4.499 4.640 -0.002 0.000 0.202 130 D C 1.663 178.153 176.300 0.316 0.000 0.974 130 D CA 0.892 54.967 54.000 0.126 0.000 0.841 130 D CB -0.136 40.693 40.800 0.048 0.000 0.953 130 D HN 0.165 nan 8.370 nan 0.000 0.478 131 F N 1.623 121.610 119.950 0.063 0.000 2.146 131 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 131 F C 2.309 178.154 175.800 0.074 0.000 1.096 131 F CA 0.644 58.670 58.000 0.043 0.000 1.275 131 F CB -0.781 38.194 39.000 -0.042 0.000 1.008 131 F HN 0.050 nan 8.300 nan 0.000 0.480 132 E N -1.180 119.185 120.200 0.274 0.000 2.072 132 E HA -0.266 4.084 4.350 -0.002 0.000 0.191 132 E C 2.064 178.759 176.600 0.158 0.000 0.985 132 E CA 1.360 57.866 56.400 0.176 0.000 0.801 132 E CB -0.558 29.225 29.700 0.138 0.000 0.750 132 E HN 0.499 nan 8.360 nan 0.000 0.452 133 Y N 1.518 121.862 120.300 0.073 0.000 2.145 133 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 133 Y C 1.924 177.828 175.900 0.007 0.000 1.145 133 Y CA 1.371 59.493 58.100 0.037 0.000 1.148 133 Y CB -0.206 38.272 38.460 0.030 0.000 0.981 133 Y HN -0.060 nan 8.280 nan 0.000 0.507 134 L N -0.709 120.545 121.223 0.051 0.000 2.046 134 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 134 L C 2.857 179.644 176.870 -0.138 0.000 1.077 134 L CA 1.609 56.346 54.840 -0.172 0.000 0.747 134 L CB -0.810 41.314 42.059 0.110 0.000 0.896 134 L HN 0.288 nan 8.230 nan 0.000 0.432 135 S N -0.560 115.175 115.700 0.058 0.000 2.359 135 S HA -0.218 4.251 4.470 -0.002 0.000 0.224 135 S C 2.128 176.740 174.600 0.019 0.000 1.035 135 S CA 2.163 60.422 58.200 0.097 0.000 1.018 135 S CB -0.288 62.959 63.200 0.078 0.000 0.876 135 S HN 0.663 nan 8.310 nan 0.000 0.448 136 T N -0.018 114.502 114.554 -0.057 0.000 2.821 136 T HA 0.012 4.361 4.350 -0.002 0.000 0.267 136 T C 2.024 176.651 174.700 -0.123 0.000 1.046 136 T CA 0.623 62.679 62.100 -0.074 0.000 1.139 136 T CB -0.371 68.450 68.868 -0.078 0.000 0.871 136 T HN 0.181 nan 8.240 nan 0.000 0.454 137 R N 0.402 120.735 120.500 -0.280 0.000 2.073 137 R HA 0.091 4.430 4.340 -0.002 0.000 0.234 137 R C 2.167 178.429 176.300 -0.064 0.000 1.134 137 R CA 1.047 56.985 56.100 -0.270 0.000 0.952 137 R CB -1.179 28.808 30.300 -0.522 0.000 0.850 137 R HN 0.465 nan 8.270 nan 0.000 0.433 138 F N 0.995 120.888 119.950 -0.095 0.000 2.186 138 F HA -0.094 4.432 4.527 -0.002 0.000 0.299 138 F C 2.593 178.352 175.800 -0.067 0.000 1.090 138 F CA 1.001 58.895 58.000 -0.177 0.000 1.307 138 F CB -0.703 38.136 39.000 -0.269 0.000 1.019 138 F HN -0.049 nan 8.300 nan 0.000 0.489 139 S N -0.412 115.363 115.700 0.126 0.000 2.382 139 S HA -0.232 4.237 4.470 -0.002 0.000 0.228 139 S C 1.944 176.578 174.600 0.056 0.000 1.027 139 S CA 1.225 59.464 58.200 0.066 0.000 0.991 139 S CB -0.386 62.834 63.200 0.033 0.000 0.823 139 S HN 0.489 nan 8.310 nan 0.000 0.469 140 Q N 0.304 120.135 119.800 0.051 0.000 2.084 140 Q HA -0.089 4.250 4.340 -0.002 0.000 0.202 140 Q C 2.273 178.313 176.000 0.067 0.000 0.978 140 Q CA 1.650 57.477 55.803 0.040 0.000 0.844 140 Q CB -0.532 28.215 28.738 0.016 0.000 0.898 140 Q HN 0.465 nan 8.270 nan 0.000 0.426 141 T N 1.032 115.665 114.554 0.131 0.000 2.777 141 T HA -0.187 4.162 4.350 -0.002 0.000 0.266 141 T C 1.764 176.524 174.700 0.100 0.000 1.040 141 T CA 1.251 63.446 62.100 0.157 0.000 1.141 141 T CB -0.194 68.885 68.868 0.352 0.000 0.868 141 T HN 0.200 nan 8.240 nan 0.000 0.444 142 Q N 1.343 121.195 119.800 0.086 0.000 2.077 142 Q HA -0.112 4.227 4.340 -0.002 0.000 0.206 142 Q C 2.353 178.369 176.000 0.027 0.000 0.989 142 Q CA 1.658 57.485 55.803 0.040 0.000 0.853 142 Q CB -0.939 27.814 28.738 0.025 0.000 0.907 142 Q HN 0.413 nan 8.270 nan 0.000 0.418 143 V N 1.184 121.115 119.914 0.028 0.000 2.295 143 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 143 V C 2.689 178.794 176.094 0.017 0.000 1.049 143 V CA 1.672 63.983 62.300 0.018 0.000 1.024 143 V CB -0.633 31.199 31.823 0.016 0.000 0.648 143 V HN 0.299 nan 8.190 nan 0.000 0.447 144 L N -0.006 121.232 121.223 0.025 0.000 1.989 144 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 144 L C 2.764 179.645 176.870 0.018 0.000 1.071 144 L CA 1.808 56.661 54.840 0.020 0.000 0.749 144 L CB -0.885 41.189 42.059 0.025 0.000 0.890 144 L HN 0.377 nan 8.230 nan 0.000 0.431 145 A N -0.089 122.745 122.820 0.024 0.000 1.902 145 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 145 A C 2.522 180.111 177.584 0.008 0.000 1.181 145 A CA 1.802 53.850 52.037 0.017 0.000 0.623 145 A CB -0.711 18.301 19.000 0.021 0.000 0.818 145 A HN 0.429 nan 8.150 nan 0.000 0.443 146 A N -0.012 122.812 122.820 0.007 0.000 1.877 146 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 146 A C 1.898 179.483 177.584 0.001 0.000 1.186 146 A CA 1.641 53.678 52.037 0.001 0.000 0.620 146 A CB -0.579 18.421 19.000 0.000 0.000 0.822 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 E N 0.198 120.400 120.200 0.003 0.000 2.268 147 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 147 E C 1.863 178.464 176.600 0.002 0.000 0.995 147 E CA 1.164 57.565 56.400 0.002 0.000 0.836 147 E CB -0.137 29.565 29.700 0.003 0.000 0.763 147 E HN 0.755 nan 8.360 nan 0.000 0.491 148 S N -0.909 114.792 115.700 0.003 0.000 2.556 148 S HA 0.252 4.721 4.470 -0.002 0.000 0.216 148 S C 1.509 176.110 174.600 0.001 0.000 0.970 148 S CA 0.195 58.396 58.200 0.002 0.000 0.912 148 S CB 0.663 63.865 63.200 0.004 0.000 0.790 148 S HN 0.322 nan 8.310 nan 0.000 0.504 149 G N 1.660 110.460 108.800 0.000 0.000 2.148 149 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 149 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 149 G C -0.095 174.804 174.900 -0.002 0.000 0.981 149 G CA 0.174 45.273 45.100 -0.002 0.000 0.670 149 G HN 0.597 nan 8.290 nan 0.000 0.528 150 D N 1.006 121.406 120.400 0.000 0.000 2.600 150 D HA 0.567 5.206 4.640 -0.002 0.000 0.226 150 D C 1.745 178.043 176.300 -0.003 0.000 1.119 150 D CA 0.653 54.653 54.000 0.000 0.000 1.051 150 D CB 0.031 40.834 40.800 0.005 0.000 1.106 150 D HN 0.457 nan 8.370 nan 0.000 0.491 151 A N 2.411 125.227 122.820 -0.006 0.000 1.917 151 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 151 A C 2.336 179.912 177.584 -0.013 0.000 1.182 151 A CA 1.337 53.368 52.037 -0.010 0.000 0.633 151 A CB -0.469 18.525 19.000 -0.011 0.000 0.819 151 A HN 0.425 nan 8.150 nan 0.000 0.448 152 V N -0.422 119.485 119.914 -0.012 0.000 2.255 152 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 152 V C 2.758 178.842 176.094 -0.018 0.000 1.051 152 V CA 2.567 64.857 62.300 -0.016 0.000 1.018 152 V CB -1.316 30.498 31.823 -0.013 0.000 0.641 152 V HN 0.618 nan 8.190 nan 0.000 0.445 153 T N -0.637 113.912 114.554 -0.009 0.000 2.788 153 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 153 T C 1.798 176.491 174.700 -0.011 0.000 1.044 153 T CA 1.645 63.743 62.100 -0.003 0.000 1.139 153 T CB -0.411 68.466 68.868 0.015 0.000 0.867 153 T HN 0.544 nan 8.240 nan 0.000 0.454 154 D N 1.072 121.465 120.400 -0.011 0.000 2.092 154 D HA -0.085 4.554 4.640 -0.002 0.000 0.193 154 D C 2.431 178.708 176.300 -0.037 0.000 0.994 154 D CA 1.651 55.641 54.000 -0.017 0.000 0.828 154 D CB -0.747 40.045 40.800 -0.014 0.000 0.963 154 D HN 0.429 nan 8.370 nan 0.000 0.450 155 G N 0.663 109.440 108.800 -0.038 0.000 2.418 155 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 155 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 155 G C 2.078 176.936 174.900 -0.071 0.000 1.158 155 G CA 0.742 45.812 45.100 -0.050 0.000 0.771 155 G HN 0.380 nan 8.290 nan 0.000 0.545 156 I N 0.119 120.648 120.570 -0.069 0.000 2.142 156 I HA -0.153 4.016 4.170 -0.002 0.000 0.240 156 I C 2.571 178.594 176.117 -0.157 0.000 1.078 156 I CA 0.789 62.032 61.300 -0.095 0.000 1.343 156 I CB -0.179 37.777 38.000 -0.072 0.000 1.046 156 I HN 0.086 nan 8.210 nan 0.000 0.405 157 I N 0.423 120.903 120.570 -0.151 0.000 2.226 157 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 157 I C 2.536 178.507 176.117 -0.243 0.000 1.100 157 I CA 1.704 62.855 61.300 -0.248 0.000 1.374 157 I CB -0.722 37.208 38.000 -0.118 0.000 1.057 157 I HN 0.159 nan 8.210 nan 0.000 0.413 158 T N 0.049 114.517 114.554 -0.144 0.000 2.788 158 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 158 T C 1.561 176.176 174.700 -0.141 0.000 1.044 158 T CA 1.603 63.631 62.100 -0.120 0.000 1.139 158 T CB -0.321 68.500 68.868 -0.077 0.000 0.867 158 T HN 0.295 nan 8.240 nan 0.000 0.454 159 D N 0.923 121.237 120.400 -0.144 0.000 2.117 159 D HA -0.014 4.625 4.640 -0.002 0.000 0.197 159 D C 2.043 178.233 176.300 -0.183 0.000 0.987 159 D CA 0.788 54.706 54.000 -0.137 0.000 0.829 159 D CB -0.333 40.396 40.800 -0.117 0.000 0.961 159 D HN 0.375 nan 8.370 nan 0.000 0.460 160 I N 0.168 120.573 120.570 -0.275 0.000 2.252 160 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 160 I C 2.126 178.032 176.117 -0.352 0.000 1.102 160 I CA 0.326 61.398 61.300 -0.379 0.000 1.385 160 I CB -0.037 37.563 38.000 -0.666 0.000 1.064 160 I HN 0.009 nan 8.210 nan 0.000 0.414 161 L N 0.796 121.830 121.223 -0.315 0.000 2.079 161 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 161 L C 2.581 179.371 176.870 -0.133 0.000 1.081 161 L CA 1.697 56.423 54.840 -0.189 0.000 0.752 161 L CB -1.060 40.922 42.059 -0.127 0.000 0.896 161 L HN 0.189 nan 8.230 nan 0.000 0.433 162 R N -0.898 119.525 120.500 -0.128 0.000 2.066 162 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 162 R C 2.242 178.489 176.300 -0.087 0.000 1.131 162 R CA 1.951 57.996 56.100 -0.092 0.000 0.955 162 R CB -0.225 30.026 30.300 -0.082 0.000 0.851 162 R HN 0.561 nan 8.270 nan 0.000 0.432 163 T N -1.040 113.443 114.554 -0.118 0.000 2.867 163 T HA -0.062 4.287 4.350 -0.002 0.000 0.268 163 T C 2.054 176.657 174.700 -0.161 0.000 1.057 163 T CA 0.889 62.922 62.100 -0.112 0.000 1.136 163 T CB -0.244 68.550 68.868 -0.124 0.000 0.874 163 T HN 0.193 nan 8.240 nan 0.000 0.466 164 L N 0.892 121.984 121.223 -0.218 0.000 2.056 164 L HA 0.111 4.450 4.340 -0.002 0.000 0.207 164 L C 3.186 179.986 176.870 -0.118 0.000 1.078 164 L CA 1.409 56.078 54.840 -0.284 0.000 0.749 164 L CB -1.044 40.883 42.059 -0.219 0.000 0.901 164 L HN 0.500 nan 8.230 nan 0.000 0.433 165 G N -0.060 108.711 108.800 -0.049 0.000 2.440 165 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.218 165 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.218 165 G C 1.628 176.592 174.900 0.106 0.000 1.154 165 G CA 1.036 46.152 45.100 0.026 0.000 0.767 165 G HN 0.183 nan 8.290 nan 0.000 0.552 166 K N 1.122 121.577 120.400 0.091 0.000 2.026 166 K HA 0.148 4.467 4.320 -0.002 0.000 0.208 166 K C 2.703 179.463 176.600 0.267 0.000 1.048 166 K CA 1.610 58.027 56.287 0.217 0.000 0.929 166 K CB -0.724 31.860 32.500 0.141 0.000 0.713 166 K HN 0.171 nan 8.250 nan 0.000 0.439 167 A N 0.674 123.571 122.820 0.128 0.000 1.877 167 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 167 A C 2.297 179.997 177.584 0.194 0.000 1.186 167 A CA 1.734 53.862 52.037 0.151 0.000 0.620 167 A CB -0.709 18.261 19.000 -0.051 0.000 0.822 167 A HN 0.353 nan 8.150 nan 0.000 0.443 168 I N -2.185 118.493 120.570 0.181 0.000 2.208 168 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 168 I C 2.430 178.654 176.117 0.178 0.000 1.097 168 I CA 1.752 63.170 61.300 0.196 0.000 1.363 168 I CB -0.341 37.762 38.000 0.171 0.000 1.051 168 I HN 0.762 nan 8.210 nan 0.000 0.413 169 W N 1.574 122.906 121.300 0.053 0.000 2.355 169 W HA -0.211 4.448 4.660 -0.001 0.000 0.309 169 W C 2.359 178.907 176.519 0.049 0.000 1.206 169 W CA 1.446 58.815 57.345 0.040 0.000 1.284 169 W CB -0.344 29.131 29.460 0.024 0.000 1.145 169 W HN -0.024 nan 8.180 nan 0.000 0.502 170 M N 0.099 119.499 119.600 -0.335 0.000 2.117 170 M HA -0.216 4.264 4.480 -0.002 0.000 0.262 170 M C 2.232 178.346 176.300 -0.309 0.000 1.065 170 M CA 1.715 56.666 55.300 -0.583 0.000 1.114 170 M CB -0.893 31.550 32.600 -0.261 0.000 1.361 170 M HN 0.083 nan 8.290 nan 0.000 0.408 171 L N -0.494 120.673 121.223 -0.093 0.000 2.046 171 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 171 L C 2.675 179.488 176.870 -0.094 0.000 1.077 171 L CA 1.395 56.207 54.840 -0.047 0.000 0.747 171 L CB -1.221 40.855 42.059 0.029 0.000 0.896 171 L HN 0.405 nan 8.230 nan 0.000 0.432 172 G N -0.567 108.178 108.800 -0.092 0.000 2.418 172 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 172 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 172 G C 1.740 176.565 174.900 -0.124 0.000 1.158 172 G CA 0.813 45.870 45.100 -0.071 0.000 0.771 172 G HN 0.481 nan 8.290 nan 0.000 0.545 173 A N 0.444 123.109 122.820 -0.259 0.000 1.930 173 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 173 A C 2.599 180.075 177.584 -0.179 0.000 1.175 173 A CA 2.543 54.425 52.037 -0.258 0.000 0.627 173 A CB -0.912 17.794 19.000 -0.491 0.000 0.815 173 A HN 0.539 nan 8.150 nan 0.000 0.443 174 T N -2.137 112.309 114.554 -0.180 0.000 3.023 174 T HA 0.108 4.457 4.350 -0.002 0.000 0.266 174 T C 1.591 176.235 174.700 -0.093 0.000 1.093 174 T CA 1.154 63.178 62.100 -0.127 0.000 1.129 174 T CB -0.311 68.484 68.868 -0.121 0.000 0.899 174 T HN 0.288 nan 8.240 nan 0.000 0.491 175 L N -0.074 121.097 121.223 -0.086 0.000 2.477 175 L HA 0.339 4.678 4.340 -0.002 0.000 0.220 175 L C 1.391 178.230 176.870 -0.051 0.000 1.106 175 L CA -0.125 54.675 54.840 -0.067 0.000 0.851 175 L CB -0.163 41.858 42.059 -0.063 0.000 0.994 175 L HN 0.192 nan 8.230 nan 0.000 0.462 176 K N 1.672 122.042 120.400 -0.050 0.000 2.484 176 K HA 0.256 4.575 4.320 -0.002 0.000 0.280 176 K C -0.062 176.522 176.600 -0.027 0.000 1.013 176 K CA -0.001 56.267 56.287 -0.032 0.000 1.029 176 K CB 0.752 33.235 32.500 -0.028 0.000 0.902 176 K HN 0.080 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.018 0.000 2.254 177 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 177 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486