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_I 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 0.000 177.299 177.300 -0.001 0.000 1.155 27 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 27 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 28 D N 1.830 122.229 120.400 -0.001 0.000 2.380 28 D HA 0.357 4.996 4.640 -0.001 0.000 0.270 28 D C 1.509 177.809 176.300 -0.001 0.000 1.363 28 D CA 0.785 54.784 54.000 -0.001 0.000 1.057 28 D CB 0.713 41.513 40.800 -0.000 0.000 1.096 28 D HN 0.337 nan 8.370 nan 0.000 0.524 29 A N 4.898 127.717 122.820 -0.001 0.000 2.042 29 A HA -0.265 4.054 4.320 -0.001 0.000 0.222 29 A C 2.195 179.778 177.584 -0.002 0.000 1.167 29 A CA 1.224 53.260 52.037 -0.001 0.000 0.649 29 A CB -0.244 18.755 19.000 -0.002 0.000 0.809 29 A HN 0.651 nan 8.150 nan 0.000 0.457 30 R N -0.841 119.658 120.500 -0.001 0.000 2.096 30 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 30 R C 2.508 178.807 176.300 -0.002 0.000 1.127 30 R CA 1.184 57.283 56.100 -0.002 0.000 0.968 30 R CB -0.446 29.853 30.300 -0.001 0.000 0.861 30 R HN 0.549 nan 8.270 nan 0.000 0.440 31 A N 1.657 124.476 122.820 -0.000 0.000 1.873 31 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 31 A C 2.155 179.740 177.584 0.001 0.000 1.186 31 A CA 1.245 53.282 52.037 0.001 0.000 0.616 31 A CB -0.531 18.470 19.000 0.002 0.000 0.823 31 A HN 0.426 nan 8.150 nan 0.000 0.442 32 I N -1.088 119.483 120.570 0.001 0.000 2.361 32 I HA -0.147 4.022 4.170 -0.001 0.000 0.251 32 I C 2.342 178.458 176.117 -0.001 0.000 1.133 32 I CA 1.578 62.878 61.300 0.001 0.000 1.413 32 I CB -0.135 37.866 38.000 0.000 0.000 1.073 32 I HN 0.254 nan 8.210 nan 0.000 0.424 33 A N 1.029 123.847 122.820 -0.003 0.000 1.930 33 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 33 A C 2.513 180.092 177.584 -0.009 0.000 1.175 33 A CA 1.498 53.532 52.037 -0.006 0.000 0.627 33 A CB -1.019 17.978 19.000 -0.005 0.000 0.815 33 A HN 0.601 nan 8.150 nan 0.000 0.443 34 A N -0.069 122.746 122.820 -0.008 0.000 1.898 34 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 34 A C 2.105 179.680 177.584 -0.015 0.000 1.181 34 A CA 1.425 53.455 52.037 -0.012 0.000 0.620 34 A CB -0.552 18.444 19.000 -0.007 0.000 0.819 34 A HN 0.482 nan 8.150 nan 0.000 0.442 35 I N -0.706 119.861 120.570 -0.005 0.000 2.252 35 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 35 I C 2.450 178.562 176.117 -0.008 0.000 1.102 35 I CA 1.045 62.347 61.300 0.003 0.000 1.385 35 I CB -0.417 37.593 38.000 0.016 0.000 1.064 35 I HN 0.369 nan 8.210 nan 0.000 0.414 36 C N 0.386 119.681 119.300 -0.009 0.000 2.425 36 C HA -0.154 4.305 4.460 -0.001 0.000 0.277 36 C C 2.767 177.738 174.990 -0.032 0.000 1.280 36 C CA 0.860 59.870 59.018 -0.013 0.000 1.744 36 C CB -0.868 26.867 27.740 -0.008 0.000 1.989 36 C HN 0.477 nan 8.230 nan 0.000 0.491 37 E N 0.567 120.743 120.200 -0.039 0.000 2.077 37 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 37 E C 2.360 178.895 176.600 -0.109 0.000 0.989 37 E CA 1.343 57.711 56.400 -0.053 0.000 0.800 37 E CB -0.299 29.377 29.700 -0.040 0.000 0.746 37 E HN 0.521 nan 8.360 nan 0.000 0.452 38 Q N -0.442 119.272 119.800 -0.144 0.000 2.046 38 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 38 Q C 2.166 177.844 176.000 -0.537 0.000 0.975 38 Q CA 0.831 56.440 55.803 -0.324 0.000 0.836 38 Q CB -0.366 28.250 28.738 -0.204 0.000 0.896 38 Q HN 0.268 nan 8.270 nan 0.000 0.428 39 L N 0.726 121.828 121.223 -0.203 0.000 2.012 39 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 39 L C 2.443 179.292 176.870 -0.035 0.000 1.073 39 L CA 1.698 56.522 54.840 -0.026 0.000 0.748 39 L CB -0.705 41.383 42.059 0.050 0.000 0.891 39 L HN 0.143 nan 8.230 nan 0.000 0.431 40 R N -1.139 119.331 120.500 -0.049 0.000 2.105 40 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 40 R C 2.235 178.541 176.300 0.009 0.000 1.135 40 R CA 1.482 57.583 56.100 0.001 0.000 0.967 40 R CB -0.363 29.939 30.300 0.004 0.000 0.861 40 R HN 0.505 nan 8.270 nan 0.000 0.442 41 Q N -0.130 119.620 119.800 -0.084 0.000 2.079 41 Q HA -0.181 4.158 4.340 -0.001 0.000 0.200 41 Q C 1.627 177.630 176.000 0.006 0.000 0.974 41 Q CA 1.319 57.088 55.803 -0.057 0.000 0.840 41 Q CB 0.089 28.746 28.738 -0.136 0.000 0.898 41 Q HN 0.493 nan 8.270 nan 0.000 0.430 42 H N -0.263 118.805 119.070 -0.002 0.000 2.319 42 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 42 H C 2.298 177.668 175.328 0.070 0.000 1.092 42 H CA 1.602 57.645 56.048 -0.009 0.000 1.302 42 H CB -0.592 29.245 29.762 0.125 0.000 1.373 42 H HN 0.125 nan 8.280 nan 0.000 0.497 43 V N 1.224 121.242 119.914 0.172 0.000 2.287 43 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 43 V C 2.801 178.898 176.094 0.004 0.000 1.053 43 V CA 1.750 64.087 62.300 0.062 0.000 1.027 43 V CB -1.149 30.647 31.823 -0.046 0.000 0.646 43 V HN 0.510 nan 8.190 nan 0.000 0.447 44 A N -0.126 122.707 122.820 0.021 0.000 1.877 44 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 44 A C 2.022 179.586 177.584 -0.034 0.000 1.186 44 A CA 2.093 54.112 52.037 -0.029 0.000 0.620 44 A CB -0.670 18.457 19.000 0.212 0.000 0.822 44 A HN 0.549 nan 8.150 nan 0.000 0.443 45 D N -0.282 120.160 120.400 0.070 0.000 2.117 45 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 45 D C 1.829 178.185 176.300 0.093 0.000 0.987 45 D CA 0.864 54.923 54.000 0.098 0.000 0.829 45 D CB -0.317 40.589 40.800 0.177 0.000 0.961 45 D HN 0.225 nan 8.370 nan 0.000 0.460 46 L N 0.953 122.260 121.223 0.141 0.000 2.046 46 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 46 L C 2.549 179.430 176.870 0.019 0.000 1.077 46 L CA 1.641 56.591 54.840 0.182 0.000 0.747 46 L CB -1.515 40.752 42.059 0.346 0.000 0.896 46 L HN 0.061 nan 8.230 nan 0.000 0.432 47 G N -1.206 107.507 108.800 -0.144 0.000 2.446 47 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 47 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 47 G C 1.717 176.518 174.900 -0.164 0.000 1.168 47 G CA 1.098 45.923 45.100 -0.458 0.000 0.771 47 G HN 0.286 nan 8.290 nan 0.000 0.551 48 V N 0.692 120.558 119.914 -0.080 0.000 2.343 48 V HA -0.082 4.037 4.120 -0.001 0.000 0.247 48 V C 2.732 178.827 176.094 0.002 0.000 1.051 48 V CA 1.337 63.634 62.300 -0.006 0.000 1.036 48 V CB -0.354 31.478 31.823 0.014 0.000 0.654 48 V HN 0.348 nan 8.190 nan 0.000 0.451 49 L N -1.199 120.048 121.223 0.040 0.000 2.083 49 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 49 L C 2.478 179.394 176.870 0.076 0.000 1.083 49 L CA 2.027 56.911 54.840 0.074 0.000 0.752 49 L CB -0.433 41.723 42.059 0.162 0.000 0.899 49 L HN 0.469 nan 8.230 nan 0.000 0.433 50 Y N 0.749 121.014 120.300 -0.058 0.000 2.114 50 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 50 Y C 2.328 178.177 175.900 -0.084 0.000 1.165 50 Y CA 2.065 60.120 58.100 -0.076 0.000 1.148 50 Y CB -0.247 38.072 38.460 -0.236 0.000 0.972 50 Y HN 0.103 nan 8.280 nan 0.000 0.504 51 I N -0.249 120.226 120.570 -0.159 0.000 2.500 51 I HA -0.216 3.953 4.170 -0.001 0.000 0.252 51 I C 2.481 178.435 176.117 -0.271 0.000 1.142 51 I CA 1.132 62.254 61.300 -0.298 0.000 1.451 51 I CB -0.356 37.554 38.000 -0.149 0.000 1.093 51 I HN 0.138 nan 8.210 nan 0.000 0.430 52 K N 1.366 121.644 120.400 -0.203 0.000 2.057 52 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 52 K C 2.132 178.473 176.600 -0.431 0.000 1.049 52 K CA 1.290 57.396 56.287 -0.302 0.000 0.931 52 K CB -0.010 32.376 32.500 -0.191 0.000 0.714 52 K HN 0.248 nan 8.250 nan 0.000 0.440 53 L N -0.165 120.925 121.223 -0.222 0.000 2.131 53 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 53 L C 2.144 178.844 176.870 -0.284 0.000 1.092 53 L CA 1.224 56.000 54.840 -0.107 0.000 0.759 53 L CB -0.435 41.659 42.059 0.058 0.000 0.903 53 L HN 0.289 nan 8.230 nan 0.000 0.435 54 H N -0.917 117.749 119.070 -0.672 0.000 2.389 54 H HA -0.140 4.415 4.556 -0.001 0.000 0.299 54 H C 2.224 176.909 175.328 -1.072 0.000 1.081 54 H CA 1.423 56.777 56.048 -1.156 0.000 1.345 54 H CB -0.103 28.659 29.762 -1.668 0.000 1.393 54 H HN 0.233 nan 8.280 nan 0.000 0.520 55 N N 0.236 118.623 118.700 -0.523 0.000 2.036 55 N HA -0.213 4.527 4.740 -0.001 0.000 0.195 55 N C 1.407 176.897 175.510 -0.033 0.000 1.037 55 N CA 1.636 54.591 53.050 -0.157 0.000 0.855 55 N CB -0.317 38.041 38.487 -0.216 0.000 1.033 55 N HN 0.301 nan 8.380 nan 0.000 0.423 56 Y N 0.405 120.721 120.300 0.026 0.000 2.181 56 Y HA -0.121 4.428 4.550 -0.001 0.000 0.288 56 Y C 2.586 178.520 175.900 0.057 0.000 1.146 56 Y CA 1.236 59.377 58.100 0.068 0.000 1.164 56 Y CB -1.400 37.070 38.460 0.017 0.000 0.982 56 Y HN 0.372 nan 8.280 nan 0.000 0.515 57 H N -0.923 118.113 119.070 -0.058 0.000 2.353 57 H HA -0.233 4.322 4.556 -0.001 0.000 0.298 57 H C 1.568 176.976 175.328 0.134 0.000 1.103 57 H CA 2.507 58.456 56.048 -0.166 0.000 1.293 57 H CB -0.327 29.138 29.762 -0.495 0.000 1.372 57 H HN 0.224 nan 8.280 nan 0.000 0.501 58 W N -0.485 120.830 121.300 0.025 0.000 2.539 58 W HA 0.065 4.724 4.660 -0.001 0.000 0.281 58 W C 1.595 178.034 176.519 -0.132 0.000 1.220 58 W CA 0.993 58.250 57.345 -0.146 0.000 1.332 58 W CB -0.799 28.393 29.460 -0.448 0.000 1.095 58 W HN 0.494 nan 8.180 nan 0.000 0.571 59 H N -0.415 118.939 119.070 0.473 0.000 2.586 59 H HA 0.157 4.712 4.556 -0.001 0.000 0.273 59 H C 1.045 176.609 175.328 0.393 0.000 0.997 59 H CA -0.229 56.046 56.048 0.378 0.000 1.177 59 H CB 0.086 30.037 29.762 0.316 0.000 1.471 59 H HN -0.081 nan 8.280 nan 0.000 0.538 60 I N -0.746 120.111 120.570 0.478 0.000 3.004 60 I HA 0.221 4.391 4.170 -0.001 0.000 0.287 60 I C -0.397 176.016 176.117 0.493 0.000 1.144 60 I CA -0.843 60.682 61.300 0.374 0.000 1.353 60 I CB 0.415 38.560 38.000 0.242 0.000 1.417 60 I HN 0.009 nan 8.210 nan 0.000 0.602 61 Y N 0.918 121.367 120.300 0.250 0.000 2.609 61 Y HA 0.885 5.435 4.550 -0.001 0.000 0.336 61 Y C -0.446 175.537 175.900 0.138 0.000 1.129 61 Y CA -0.663 57.530 58.100 0.156 0.000 1.040 61 Y CB 1.162 39.646 38.460 0.041 0.000 1.310 61 Y HN 1.164 nan 8.280 nan 0.000 0.460 62 G N 1.529 110.452 108.800 0.205 0.000 2.326 62 G HA2 0.052 4.011 3.960 -0.001 0.000 0.413 62 G HA3 0.052 4.011 3.960 -0.001 0.000 0.413 62 G C -0.619 174.355 174.900 0.122 0.000 1.444 62 G CA -0.445 44.711 45.100 0.094 0.000 1.002 62 G HN 0.877 nan 8.290 nan 0.000 0.649 63 I N 0.361 120.976 120.570 0.076 0.000 2.315 63 I HA -0.089 4.081 4.170 -0.001 0.000 0.251 63 I C 2.099 178.260 176.117 0.075 0.000 1.125 63 I CA 1.905 63.246 61.300 0.067 0.000 1.392 63 I CB -0.489 37.533 38.000 0.037 0.000 1.065 63 I HN 0.686 nan 8.210 nan 0.000 0.424 64 E N -0.541 119.692 120.200 0.056 0.000 2.476 64 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 64 E C 1.480 178.107 176.600 0.044 0.000 1.064 64 E CA -0.171 56.246 56.400 0.029 0.000 0.866 64 E CB -0.550 29.140 29.700 -0.018 0.000 0.952 64 E HN 0.331 nan 8.360 nan 0.000 0.492 65 F N 2.395 122.334 119.950 -0.018 0.000 2.039 65 F HA -0.423 4.103 4.527 -0.001 0.000 0.296 65 F C 2.133 177.935 175.800 0.004 0.000 1.119 65 F CA 2.278 60.272 58.000 -0.009 0.000 1.211 65 F CB -0.111 38.881 39.000 -0.013 0.000 0.956 65 F HN -0.041 nan 8.300 nan 0.000 0.496 66 K N -0.540 119.826 120.400 -0.056 0.000 2.044 66 K HA -0.303 4.016 4.320 -0.001 0.000 0.210 66 K C 2.064 178.570 176.600 -0.156 0.000 1.049 66 K CA 2.105 58.307 56.287 -0.140 0.000 0.927 66 K CB -0.233 32.288 32.500 0.034 0.000 0.713 66 K HN 0.354 nan 8.250 nan 0.000 0.443 67 Q N 0.052 119.786 119.800 -0.110 0.000 2.050 67 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 67 Q C 2.090 177.991 176.000 -0.164 0.000 0.980 67 Q CA 1.592 57.327 55.803 -0.113 0.000 0.840 67 Q CB -0.200 28.488 28.738 -0.084 0.000 0.898 67 Q HN 0.145 nan 8.270 nan 0.000 0.424 68 V N -0.090 119.714 119.914 -0.182 0.000 2.427 68 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 68 V C 2.089 178.045 176.094 -0.230 0.000 1.051 68 V CA 1.961 64.144 62.300 -0.195 0.000 1.048 68 V CB -0.645 31.087 31.823 -0.152 0.000 0.666 68 V HN 0.445 nan 8.190 nan 0.000 0.456 69 H N 0.936 119.718 119.070 -0.480 0.000 2.319 69 H HA -0.201 4.354 4.556 -0.001 0.000 0.297 69 H C 2.282 177.485 175.328 -0.208 0.000 1.097 69 H CA 2.437 58.175 56.048 -0.517 0.000 1.285 69 H CB 0.029 29.199 29.762 -0.986 0.000 1.368 69 H HN 0.519 nan 8.280 nan 0.000 0.495 70 E N -0.630 119.460 120.200 -0.183 0.000 2.107 70 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 70 E C 2.151 178.558 176.600 -0.321 0.000 0.982 70 E CA 0.805 57.079 56.400 -0.210 0.000 0.809 70 E CB -0.063 29.561 29.700 -0.127 0.000 0.756 70 E HN 0.352 nan 8.360 nan 0.000 0.459 71 L N 0.817 121.836 121.223 -0.340 0.000 2.017 71 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 71 L C 1.910 178.363 176.870 -0.697 0.000 1.073 71 L CA 1.470 56.000 54.840 -0.516 0.000 0.745 71 L CB -0.362 41.416 42.059 -0.468 0.000 0.894 71 L HN 0.117 nan 8.230 nan 0.000 0.432 72 L N 0.024 120.979 121.223 -0.447 0.000 2.079 72 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 72 L C 2.627 179.172 176.870 -0.541 0.000 1.081 72 L CA 2.009 56.675 54.840 -0.290 0.000 0.752 72 L CB -1.438 40.570 42.059 -0.085 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 E N -0.288 119.420 120.200 -0.820 0.000 2.072 73 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 73 E C 1.952 177.953 176.600 -0.999 0.000 0.985 73 E CA 1.108 56.604 56.400 -1.506 0.000 0.801 73 E CB 0.055 29.127 29.700 -1.046 0.000 0.750 73 E HN 0.524 nan 8.360 nan 0.000 0.452 74 E N -0.542 119.317 120.200 -0.569 0.000 2.085 74 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 74 E C 1.968 178.490 176.600 -0.130 0.000 0.994 74 E CA 1.329 57.534 56.400 -0.325 0.000 0.801 74 E CB -0.162 29.360 29.700 -0.296 0.000 0.743 74 E HN 0.379 nan 8.360 nan 0.000 0.453 75 Y N -0.125 120.077 120.300 -0.163 0.000 2.114 75 Y HA -0.250 4.299 4.550 -0.001 0.000 0.284 75 Y C 2.377 178.325 175.900 0.080 0.000 1.143 75 Y CA 1.249 59.367 58.100 0.030 0.000 1.135 75 Y CB -1.307 37.249 38.460 0.161 0.000 0.980 75 Y HN 0.308 nan 8.280 nan 0.000 0.499 76 Y N -1.756 118.611 120.300 0.112 0.000 2.439 76 Y HA 0.054 4.603 4.550 -0.001 0.000 0.292 76 Y C 2.068 178.091 175.900 0.205 0.000 1.130 76 Y CA 0.141 58.292 58.100 0.085 0.000 1.254 76 Y CB -1.537 36.747 38.460 -0.292 0.000 1.000 76 Y HN -0.111 nan 8.280 nan 0.000 0.554 77 V N -0.061 119.978 119.914 0.208 0.000 2.379 77 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 77 V C 2.725 178.921 176.094 0.169 0.000 1.044 77 V CA 2.002 64.426 62.300 0.207 0.000 1.036 77 V CB -0.742 31.089 31.823 0.014 0.000 0.664 77 V HN 0.589 nan 8.190 nan 0.000 0.453 78 S N -0.452 115.327 115.700 0.132 0.000 2.368 78 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 78 S C 2.019 176.691 174.600 0.119 0.000 1.030 78 S CA 1.838 60.097 58.200 0.100 0.000 0.999 78 S CB -0.154 63.100 63.200 0.089 0.000 0.844 78 S HN 0.296 nan 8.310 nan 0.000 0.459 79 V N 0.939 120.970 119.914 0.195 0.000 2.343 79 V HA -0.131 3.989 4.120 -0.001 0.000 0.247 79 V C 2.743 178.955 176.094 0.197 0.000 1.051 79 V CA 2.327 64.755 62.300 0.214 0.000 1.036 79 V CB -1.144 30.865 31.823 0.311 0.000 0.654 79 V HN 0.594 nan 8.190 nan 0.000 0.451 80 T N -1.278 113.387 114.554 0.185 0.000 2.962 80 T HA -0.176 4.174 4.350 -0.001 0.000 0.270 80 T C 1.831 176.612 174.700 0.135 0.000 1.088 80 T CA 1.602 63.711 62.100 0.013 0.000 1.127 80 T CB -0.085 68.670 68.868 -0.188 0.000 0.883 80 T HN 0.663 nan 8.240 nan 0.000 0.493 81 E N 0.012 120.284 120.200 0.120 0.000 2.046 81 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 81 E C 2.357 179.003 176.600 0.076 0.000 0.982 81 E CA 0.891 57.341 56.400 0.084 0.000 0.800 81 E CB -0.223 29.509 29.700 0.053 0.000 0.756 81 E HN 0.511 nan 8.360 nan 0.000 0.449 82 A N 0.715 123.580 122.820 0.074 0.000 1.933 82 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 82 A C 1.980 179.630 177.584 0.109 0.000 1.175 82 A CA 1.192 53.251 52.037 0.038 0.000 0.628 82 A CB -0.890 18.111 19.000 0.002 0.000 0.814 82 A HN 0.515 nan 8.150 nan 0.000 0.444 83 F N 1.108 121.060 119.950 0.003 0.000 2.091 83 F HA -0.246 4.281 4.527 -0.001 0.000 0.299 83 F C 1.772 177.565 175.800 -0.012 0.000 1.103 83 F CA 2.396 60.389 58.000 -0.011 0.000 1.228 83 F CB -0.482 38.471 39.000 -0.078 0.000 0.984 83 F HN 0.330 nan 8.300 nan 0.000 0.477 84 D N -0.874 119.561 120.400 0.058 0.000 2.123 84 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 84 D C 2.420 178.673 176.300 -0.078 0.000 0.976 84 D CA 2.049 56.012 54.000 -0.061 0.000 0.831 84 D CB -0.175 40.657 40.800 0.054 0.000 0.974 84 D HN 0.460 nan 8.370 nan 0.000 0.469 85 T N -1.436 113.097 114.554 -0.035 0.000 2.821 85 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 85 T C 2.139 176.809 174.700 -0.049 0.000 1.046 85 T CA 0.671 62.747 62.100 -0.040 0.000 1.139 85 T CB -0.487 68.359 68.868 -0.037 0.000 0.871 85 T HN 0.139 nan 8.240 nan 0.000 0.454 86 I N 1.638 122.180 120.570 -0.046 0.000 2.252 86 I HA -0.029 4.140 4.170 -0.001 0.000 0.245 86 I C 3.209 179.296 176.117 -0.049 0.000 1.102 86 I CA 1.032 62.324 61.300 -0.013 0.000 1.385 86 I CB -0.567 37.473 38.000 0.068 0.000 1.064 86 I HN 0.364 nan 8.210 nan 0.000 0.414 87 A N 0.634 123.366 122.820 -0.146 0.000 1.902 87 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 87 A C 2.154 179.679 177.584 -0.098 0.000 1.181 87 A CA 1.647 53.580 52.037 -0.173 0.000 0.623 87 A CB -0.546 18.244 19.000 -0.349 0.000 0.818 87 A HN 0.464 nan 8.150 nan 0.000 0.443 88 E N -1.030 119.120 120.200 -0.085 0.000 2.208 88 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 88 E C 2.191 178.772 176.600 -0.033 0.000 0.988 88 E CA 0.940 57.309 56.400 -0.051 0.000 0.828 88 E CB -0.106 29.569 29.700 -0.042 0.000 0.763 88 E HN 0.438 nan 8.360 nan 0.000 0.478 89 R N 1.313 121.796 120.500 -0.028 0.000 2.092 89 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 89 R C 2.062 178.357 176.300 -0.009 0.000 1.119 89 R CA 0.788 56.880 56.100 -0.014 0.000 0.970 89 R CB -0.698 29.599 30.300 -0.005 0.000 0.864 89 R HN 0.150 nan 8.270 nan 0.000 0.440 90 L N 0.310 121.526 121.223 -0.011 0.000 2.042 90 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 90 L C 1.998 178.860 176.870 -0.012 0.000 1.076 90 L CA 1.719 56.554 54.840 -0.009 0.000 0.749 90 L CB -0.588 41.463 42.059 -0.014 0.000 0.893 90 L HN 0.272 nan 8.230 nan 0.000 0.432 91 L N -1.283 119.928 121.223 -0.019 0.000 2.046 91 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 91 L C 2.573 179.436 176.870 -0.012 0.000 1.077 91 L CA 1.371 56.201 54.840 -0.017 0.000 0.747 91 L CB -0.596 41.451 42.059 -0.021 0.000 0.896 91 L HN 0.370 nan 8.230 nan 0.000 0.432 92 Q N -0.067 119.726 119.800 -0.012 0.000 2.170 92 Q HA -0.150 4.189 4.340 -0.001 0.000 0.203 92 Q C 2.066 178.062 176.000 -0.006 0.000 0.976 92 Q CA 1.112 56.910 55.803 -0.009 0.000 0.858 92 Q CB -0.118 28.615 28.738 -0.009 0.000 0.907 92 Q HN 0.522 nan 8.270 nan 0.000 0.433 93 L N -0.394 120.825 121.223 -0.005 0.000 2.650 93 L HA 0.055 4.394 4.340 -0.001 0.000 0.235 93 L C 1.057 177.925 176.870 -0.004 0.000 1.149 93 L CA 0.476 55.314 54.840 -0.003 0.000 0.887 93 L CB -0.334 41.725 42.059 -0.001 0.000 1.021 93 L HN 0.487 nan 8.230 nan 0.000 0.441 94 G N -0.454 108.343 108.800 -0.005 0.000 2.176 94 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 94 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 94 G C 0.312 175.208 174.900 -0.005 0.000 0.979 94 G CA 0.075 45.172 45.100 -0.005 0.000 0.641 94 G HN 0.521 nan 8.290 nan 0.000 0.530 95 A N -0.580 122.236 122.820 -0.006 0.000 2.248 95 A HA 0.847 5.167 4.320 -0.001 0.000 0.316 95 A C 0.232 177.811 177.584 -0.007 0.000 1.101 95 A CA -0.302 51.731 52.037 -0.006 0.000 0.875 95 A CB 0.731 19.728 19.000 -0.005 0.000 1.207 95 A HN 0.416 nan 8.150 nan 0.000 0.504 96 Q N -0.244 119.552 119.800 -0.006 0.000 2.274 96 Q HA 0.578 4.918 4.340 -0.001 0.000 0.260 96 Q C -0.470 175.528 176.000 -0.004 0.000 0.974 96 Q CA -0.746 55.052 55.803 -0.007 0.000 0.876 96 Q CB 2.091 30.825 28.738 -0.006 0.000 1.297 96 Q HN 0.824 nan 8.270 nan 0.000 0.446 97 A N 3.262 126.077 122.820 -0.007 0.000 2.327 97 A HA 0.514 4.833 4.320 -0.001 0.000 0.283 97 A C -2.105 175.495 177.584 0.028 0.000 1.127 97 A CA -1.348 50.690 52.037 0.001 0.000 0.810 97 A CB -0.092 18.887 19.000 -0.035 0.000 1.066 97 A HN 0.455 nan 8.150 nan 0.000 0.492 98 P HA 0.280 nan 4.420 nan 0.000 0.267 98 P C -0.439 176.901 177.300 0.066 0.000 1.209 98 P CA 0.289 63.432 63.100 0.072 0.000 0.763 98 P CB 1.140 32.955 31.700 0.192 0.000 0.816 99 A N 2.310 125.063 122.820 -0.112 0.000 3.308 99 A HA 0.527 4.846 4.320 -0.001 0.000 0.275 99 A C -0.012 177.431 177.584 -0.234 0.000 0.950 99 A CA -0.250 51.733 52.037 -0.089 0.000 0.987 99 A CB -0.144 18.863 19.000 0.012 0.000 1.146 99 A HN 0.610 nan 8.150 nan 0.000 0.488 100 S N -1.100 114.237 115.700 -0.605 0.000 2.565 100 S HA 0.470 4.939 4.470 -0.001 0.000 0.274 100 S C 0.532 174.773 174.600 -0.599 0.000 1.144 100 S CA -0.544 57.413 58.200 -0.405 0.000 0.849 100 S CB 0.571 63.632 63.200 -0.231 0.000 1.103 100 S HN 0.180 nan 8.310 nan 0.000 0.455 101 M N 1.698 121.171 119.600 -0.211 0.000 2.229 101 M HA -0.010 4.469 4.480 -0.001 0.000 0.264 101 M C 2.471 178.746 176.300 -0.042 0.000 1.063 101 M CA 1.887 57.170 55.300 -0.028 0.000 1.114 101 M CB -0.780 31.856 32.600 0.060 0.000 1.387 101 M HN 0.934 nan 8.290 nan 0.000 0.420 102 A N 0.807 123.578 122.820 -0.081 0.000 1.883 102 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 102 A C 1.936 179.491 177.584 -0.049 0.000 1.186 102 A CA 1.915 53.925 52.037 -0.046 0.000 0.624 102 A CB -0.699 18.272 19.000 -0.049 0.000 0.822 102 A HN 0.542 nan 8.150 nan 0.000 0.444 103 E N -1.260 118.861 120.200 -0.131 0.000 2.077 103 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 103 E C 1.922 178.545 176.600 0.039 0.000 0.989 103 E CA 1.448 57.794 56.400 -0.090 0.000 0.800 103 E CB -0.364 29.232 29.700 -0.172 0.000 0.746 103 E HN 0.754 nan 8.360 nan 0.000 0.452 104 Y N 0.838 121.172 120.300 0.056 0.000 2.181 104 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 104 Y C 2.206 178.135 175.900 0.048 0.000 1.146 104 Y CA 0.675 58.816 58.100 0.069 0.000 1.164 104 Y CB -0.781 37.733 38.460 0.090 0.000 0.982 104 Y HN 0.029 nan 8.280 nan 0.000 0.515 105 L N -0.918 120.417 121.223 0.186 0.000 2.191 105 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 105 L C 2.495 179.412 176.870 0.077 0.000 1.103 105 L CA 1.048 55.952 54.840 0.107 0.000 0.769 105 L CB -0.658 41.443 42.059 0.070 0.000 0.908 105 L HN 0.205 nan 8.230 nan 0.000 0.438 106 A N -0.440 122.424 122.820 0.072 0.000 1.970 106 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 106 A C 2.115 179.736 177.584 0.061 0.000 1.170 106 A CA 0.883 52.951 52.037 0.051 0.000 0.645 106 A CB -0.176 18.843 19.000 0.033 0.000 0.816 106 A HN 0.371 nan 8.150 nan 0.000 0.447 107 L N -1.160 120.119 121.223 0.093 0.000 2.408 107 L HA 0.123 4.462 4.340 -0.001 0.000 0.215 107 L C 1.378 178.303 176.870 0.091 0.000 1.081 107 L CA 0.126 55.021 54.840 0.091 0.000 0.840 107 L CB -0.080 42.049 42.059 0.117 0.000 1.002 107 L HN 0.281 nan 8.230 nan 0.000 0.468 108 S N 0.310 116.073 115.700 0.105 0.000 2.549 108 S HA 0.190 4.659 4.470 -0.001 0.000 0.286 108 S C 1.095 175.720 174.600 0.042 0.000 1.314 108 S CA 0.049 58.299 58.200 0.083 0.000 1.062 108 S CB 1.222 64.467 63.200 0.075 0.000 0.865 108 S HN 0.319 nan 8.310 nan 0.000 0.498 109 G N 4.107 112.929 108.800 0.037 0.000 3.337 109 G HA2 0.290 4.250 3.960 -0.001 0.000 0.246 109 G HA3 0.290 4.250 3.960 -0.001 0.000 0.246 109 G C 0.086 174.783 174.900 -0.340 0.000 1.131 109 G CA -0.253 44.814 45.100 -0.056 0.000 0.773 109 G HN 0.675 nan 8.290 nan 0.000 0.544 110 I N 1.765 122.194 120.570 -0.235 0.000 2.354 110 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 110 I C 0.437 176.481 176.117 -0.122 0.000 0.989 110 I CA -0.930 60.217 61.300 -0.256 0.000 1.188 110 I CB 1.931 39.837 38.000 -0.156 0.000 1.342 110 I HN 0.027 nan 8.210 nan 0.000 0.457 111 A N 6.472 129.224 122.820 -0.114 0.000 2.401 111 A HA 0.299 4.618 4.320 -0.001 0.000 0.259 111 A C 0.158 177.721 177.584 -0.036 0.000 1.103 111 A CA -0.357 51.646 52.037 -0.057 0.000 0.789 111 A CB 0.200 19.172 19.000 -0.046 0.000 1.035 111 A HN 0.741 nan 8.150 nan 0.000 0.491 112 E N 0.661 120.848 120.200 -0.022 0.000 2.373 112 E HA 0.176 4.526 4.350 -0.001 0.000 0.263 112 E C -0.529 176.059 176.600 -0.021 0.000 1.073 112 E CA -0.360 56.026 56.400 -0.025 0.000 0.894 112 E CB 0.713 30.406 29.700 -0.011 0.000 1.008 112 E HN 0.633 nan 8.360 nan 0.000 0.420 113 E N 1.110 121.280 120.200 -0.051 0.000 2.180 113 E HA 0.010 4.360 4.350 -0.001 0.000 0.283 113 E C 0.399 176.997 176.600 -0.003 0.000 1.061 113 E CA 0.029 56.412 56.400 -0.029 0.000 0.861 113 E CB 0.654 30.265 29.700 -0.148 0.000 1.056 113 E HN 0.527 nan 8.360 nan 0.000 0.407 114 T N 0.578 115.143 114.554 0.019 0.000 3.051 114 T HA 0.010 4.359 4.350 -0.001 0.000 0.255 114 T C 0.547 175.256 174.700 0.015 0.000 1.085 114 T CA 0.167 62.276 62.100 0.016 0.000 1.109 114 T CB -0.238 68.638 68.868 0.014 0.000 0.921 114 T HN 0.535 nan 8.240 nan 0.000 0.488 115 E N 1.126 121.346 120.200 0.033 0.000 2.283 115 E HA 0.596 4.945 4.350 -0.001 0.000 0.271 115 E C -1.053 175.552 176.600 0.010 0.000 1.031 115 E CA -1.053 55.362 56.400 0.025 0.000 0.868 115 E CB 1.030 30.763 29.700 0.055 0.000 1.094 115 E HN -0.026 nan 8.360 nan 0.000 0.401 116 K N 0.439 120.794 120.400 -0.075 0.000 2.313 116 K HA 0.270 4.590 4.320 -0.001 0.000 0.235 116 K C -1.204 175.386 176.600 -0.017 0.000 1.035 116 K CA -0.899 55.234 56.287 -0.258 0.000 0.868 116 K CB 1.145 33.243 32.500 -0.669 0.000 1.232 116 K HN 0.752 nan 8.250 nan 0.000 0.459 117 E N 0.811 121.081 120.200 0.117 0.000 4.156 117 E HA -0.222 4.127 4.350 -0.001 0.000 0.158 117 E C -1.462 175.340 176.600 0.336 0.000 1.861 117 E CA 0.132 56.680 56.400 0.248 0.000 0.926 117 E CB -0.507 29.242 29.700 0.082 0.000 1.062 117 E HN 0.524 nan 8.360 nan 0.000 0.347 118 I N 3.314 124.140 120.570 0.426 0.000 2.769 118 I HA 0.441 4.610 4.170 -0.001 0.000 0.298 118 I C 0.366 176.489 176.117 0.010 0.000 1.128 118 I CA -0.086 61.372 61.300 0.263 0.000 1.031 118 I CB 1.799 39.941 38.000 0.236 0.000 1.235 118 I HN 0.488 nan 8.210 nan 0.000 0.423 119 T N 3.456 117.919 114.554 -0.152 0.000 2.856 119 T HA 0.264 4.613 4.350 -0.001 0.000 0.306 119 T C 1.294 175.831 174.700 -0.271 0.000 1.062 119 T CA -0.294 61.551 62.100 -0.425 0.000 1.083 119 T CB 1.031 69.746 68.868 -0.253 0.000 0.984 119 T HN 0.526 nan 8.240 nan 0.000 0.542 120 I N 1.627 122.030 120.570 -0.279 0.000 2.202 120 I HA -0.154 4.015 4.170 -0.001 0.000 0.242 120 I C 2.758 178.777 176.117 -0.164 0.000 1.091 120 I CA 1.546 62.741 61.300 -0.174 0.000 1.368 120 I CB -0.508 37.414 38.000 -0.130 0.000 1.058 120 I HN 0.749 nan 8.210 nan 0.000 0.410 121 V N -2.742 117.084 119.914 -0.147 0.000 2.490 121 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 121 V C 2.393 178.402 176.094 -0.142 0.000 1.061 121 V CA 2.145 64.370 62.300 -0.125 0.000 1.064 121 V CB -0.789 30.977 31.823 -0.095 0.000 0.670 121 V HN 0.344 nan 8.190 nan 0.000 0.461 122 S N 0.520 116.132 115.700 -0.146 0.000 2.368 122 S HA -0.028 4.441 4.470 -0.001 0.000 0.224 122 S C 2.161 176.613 174.600 -0.247 0.000 1.029 122 S CA 1.581 59.694 58.200 -0.144 0.000 0.988 122 S CB -0.526 62.618 63.200 -0.094 0.000 0.838 122 S HN 0.954 nan 8.310 nan 0.000 0.462 123 A N 1.415 124.033 122.820 -0.336 0.000 1.873 123 A HA 0.079 4.399 4.320 -0.001 0.000 0.215 123 A C 2.152 179.371 177.584 -0.607 0.000 1.186 123 A CA 1.226 52.837 52.037 -0.709 0.000 0.616 123 A CB -0.765 17.875 19.000 -0.599 0.000 0.823 123 A HN 0.551 nan 8.150 nan 0.000 0.442 124 L N -0.761 120.262 121.223 -0.334 0.000 2.083 124 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 124 L C 3.086 179.826 176.870 -0.217 0.000 1.083 124 L CA 1.024 55.726 54.840 -0.230 0.000 0.752 124 L CB -0.613 41.362 42.059 -0.140 0.000 0.899 124 L HN 0.450 nan 8.230 nan 0.000 0.433 125 A N 0.274 122.979 122.820 -0.192 0.000 1.933 125 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 125 A C 2.389 179.880 177.584 -0.155 0.000 1.175 125 A CA 1.473 53.425 52.037 -0.141 0.000 0.628 125 A CB -0.420 18.515 19.000 -0.108 0.000 0.814 125 A HN 0.337 nan 8.150 nan 0.000 0.444 126 R N -0.475 119.896 120.500 -0.216 0.000 2.075 126 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 126 R C 2.197 178.386 176.300 -0.185 0.000 1.126 126 R CA 1.514 57.512 56.100 -0.170 0.000 0.963 126 R CB -0.680 29.522 30.300 -0.163 0.000 0.858 126 R HN 0.589 nan 8.270 nan 0.000 0.435 127 V N -0.060 119.671 119.914 -0.305 0.000 2.515 127 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 127 V C 2.178 177.917 176.094 -0.592 0.000 1.058 127 V CA 1.765 63.785 62.300 -0.466 0.000 1.064 127 V CB -0.479 31.001 31.823 -0.571 0.000 0.675 127 V HN 0.196 nan 8.190 nan 0.000 0.461 128 K N 0.235 120.431 120.400 -0.339 0.000 2.057 128 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 128 K C 2.530 179.106 176.600 -0.040 0.000 1.049 128 K CA 1.750 57.945 56.287 -0.153 0.000 0.931 128 K CB -0.260 32.198 32.500 -0.071 0.000 0.714 128 K HN 0.455 nan 8.250 nan 0.000 0.440 129 R N 0.378 120.846 120.500 -0.053 0.000 2.073 129 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 129 R C 1.791 178.133 176.300 0.071 0.000 1.134 129 R CA 1.935 58.044 56.100 0.015 0.000 0.952 129 R CB -0.127 30.168 30.300 -0.007 0.000 0.850 129 R HN 0.305 nan 8.270 nan 0.000 0.433 130 D N -0.392 120.019 120.400 0.018 0.000 2.144 130 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 130 D C 1.668 178.143 176.300 0.292 0.000 0.978 130 D CA 0.967 55.031 54.000 0.107 0.000 0.833 130 D CB -0.110 40.706 40.800 0.027 0.000 0.961 130 D HN 0.105 nan 8.370 nan 0.000 0.470 131 F N 1.581 121.565 119.950 0.056 0.000 2.186 131 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 131 F C 2.316 178.159 175.800 0.071 0.000 1.090 131 F CA 0.624 58.648 58.000 0.040 0.000 1.307 131 F CB -0.789 38.184 39.000 -0.045 0.000 1.019 131 F HN 0.048 nan 8.300 nan 0.000 0.489 132 E N -1.181 119.180 120.200 0.269 0.000 2.072 132 E HA -0.263 4.086 4.350 -0.001 0.000 0.191 132 E C 2.054 178.746 176.600 0.152 0.000 0.985 132 E CA 1.346 57.850 56.400 0.173 0.000 0.801 132 E CB -0.544 29.236 29.700 0.133 0.000 0.750 132 E HN 0.496 nan 8.360 nan 0.000 0.452 133 Y N 1.498 121.840 120.300 0.070 0.000 2.145 133 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 133 Y C 1.922 177.825 175.900 0.005 0.000 1.145 133 Y CA 1.387 59.508 58.100 0.034 0.000 1.148 133 Y CB -0.231 38.245 38.460 0.027 0.000 0.981 133 Y HN -0.061 nan 8.280 nan 0.000 0.507 134 L N -0.656 120.609 121.223 0.069 0.000 2.083 134 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 134 L C 2.853 179.640 176.870 -0.138 0.000 1.083 134 L CA 1.611 56.354 54.840 -0.162 0.000 0.752 134 L CB -0.789 41.331 42.059 0.101 0.000 0.899 134 L HN 0.301 nan 8.230 nan 0.000 0.433 135 S N -0.559 115.175 115.700 0.056 0.000 2.356 135 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 135 S C 2.137 176.749 174.600 0.020 0.000 1.032 135 S CA 2.133 60.393 58.200 0.099 0.000 1.005 135 S CB -0.283 62.965 63.200 0.080 0.000 0.867 135 S HN 0.660 nan 8.310 nan 0.000 0.449 136 T N -0.033 114.486 114.554 -0.059 0.000 2.821 136 T HA 0.005 4.355 4.350 -0.001 0.000 0.267 136 T C 2.058 176.684 174.700 -0.122 0.000 1.046 136 T CA 0.659 62.714 62.100 -0.076 0.000 1.139 136 T CB -0.395 68.422 68.868 -0.085 0.000 0.871 136 T HN 0.173 nan 8.240 nan 0.000 0.454 137 R N 0.228 120.561 120.500 -0.278 0.000 2.073 137 R HA 0.082 4.421 4.340 -0.001 0.000 0.234 137 R C 2.177 178.446 176.300 -0.052 0.000 1.134 137 R CA 1.083 57.026 56.100 -0.262 0.000 0.952 137 R CB -1.041 28.951 30.300 -0.512 0.000 0.850 137 R HN 0.466 nan 8.270 nan 0.000 0.433 138 F N 0.850 120.740 119.950 -0.100 0.000 2.186 138 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 138 F C 2.603 178.366 175.800 -0.061 0.000 1.090 138 F CA 0.963 58.858 58.000 -0.175 0.000 1.307 138 F CB -0.654 38.184 39.000 -0.269 0.000 1.019 138 F HN -0.047 nan 8.300 nan 0.000 0.489 139 S N -0.418 115.360 115.700 0.130 0.000 2.382 139 S HA -0.228 4.242 4.470 -0.001 0.000 0.228 139 S C 1.954 176.590 174.600 0.060 0.000 1.027 139 S CA 1.206 59.447 58.200 0.069 0.000 0.991 139 S CB -0.366 62.855 63.200 0.034 0.000 0.823 139 S HN 0.485 nan 8.310 nan 0.000 0.469 140 Q N 0.303 120.136 119.800 0.055 0.000 2.084 140 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 140 Q C 2.283 178.325 176.000 0.069 0.000 0.978 140 Q CA 1.672 57.501 55.803 0.043 0.000 0.844 140 Q CB -0.542 28.207 28.738 0.019 0.000 0.898 140 Q HN 0.466 nan 8.270 nan 0.000 0.426 141 T N 1.259 115.895 114.554 0.136 0.000 2.777 141 T HA -0.207 4.142 4.350 -0.001 0.000 0.266 141 T C 1.801 176.564 174.700 0.105 0.000 1.040 141 T CA 1.594 63.791 62.100 0.161 0.000 1.141 141 T CB -0.235 68.849 68.868 0.361 0.000 0.868 141 T HN 0.348 nan 8.240 nan 0.000 0.444 142 Q N 1.603 121.457 119.800 0.091 0.000 2.124 142 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 142 Q C 2.041 178.059 176.000 0.029 0.000 0.977 142 Q CA 1.569 57.398 55.803 0.044 0.000 0.850 142 Q CB -1.102 27.649 28.738 0.021 0.000 0.901 142 Q HN 0.353 nan 8.270 nan 0.000 0.429 143 V N 0.874 120.807 119.914 0.031 0.000 2.307 143 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 143 V C 2.458 178.563 176.094 0.018 0.000 1.045 143 V CA 1.771 64.082 62.300 0.019 0.000 1.024 143 V CB -0.628 31.205 31.823 0.017 0.000 0.651 143 V HN 0.407 nan 8.190 nan 0.000 0.449 144 L N 0.100 121.338 121.223 0.025 0.000 1.989 144 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 144 L C 2.780 179.661 176.870 0.018 0.000 1.071 144 L CA 1.844 56.696 54.840 0.020 0.000 0.749 144 L CB -0.953 41.120 42.059 0.025 0.000 0.890 144 L HN 0.378 nan 8.230 nan 0.000 0.431 145 A N -0.021 122.814 122.820 0.025 0.000 1.902 145 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 145 A C 2.529 180.118 177.584 0.009 0.000 1.181 145 A CA 1.794 53.842 52.037 0.018 0.000 0.623 145 A CB -0.668 18.345 19.000 0.023 0.000 0.818 145 A HN 0.428 nan 8.150 nan 0.000 0.443 146 A N -0.027 122.798 122.820 0.008 0.000 1.877 146 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 146 A C 1.901 179.486 177.584 0.002 0.000 1.186 146 A CA 1.606 53.645 52.037 0.002 0.000 0.620 146 A CB -0.566 18.435 19.000 0.001 0.000 0.822 146 A HN 0.634 nan 8.150 nan 0.000 0.443 147 E N 0.217 120.419 120.200 0.004 0.000 2.204 147 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 147 E C 1.879 178.480 176.600 0.002 0.000 0.989 147 E CA 1.210 57.612 56.400 0.003 0.000 0.824 147 E CB -0.145 29.558 29.700 0.003 0.000 0.756 147 E HN 0.750 nan 8.360 nan 0.000 0.477 148 S N -0.898 114.804 115.700 0.003 0.000 2.556 148 S HA 0.248 4.718 4.470 -0.001 0.000 0.216 148 S C 1.502 176.103 174.600 0.001 0.000 0.970 148 S CA 0.209 58.410 58.200 0.002 0.000 0.912 148 S CB 0.648 63.850 63.200 0.004 0.000 0.790 148 S HN 0.326 nan 8.310 nan 0.000 0.504 149 G N 1.666 110.466 108.800 0.000 0.000 2.148 149 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.254 149 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.254 149 G C -0.086 174.813 174.900 -0.001 0.000 0.981 149 G CA 0.182 45.282 45.100 -0.001 0.000 0.670 149 G HN 0.605 nan 8.290 nan 0.000 0.528 150 D N 0.993 121.393 120.400 0.001 0.000 2.600 150 D HA 0.569 5.208 4.640 -0.001 0.000 0.226 150 D C 1.745 178.044 176.300 -0.002 0.000 1.119 150 D CA 0.668 54.668 54.000 0.001 0.000 1.051 150 D CB 0.022 40.825 40.800 0.006 0.000 1.106 150 D HN 0.461 nan 8.370 nan 0.000 0.491 151 A N 2.420 125.237 122.820 -0.005 0.000 1.892 151 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 151 A C 2.347 179.924 177.584 -0.012 0.000 1.188 151 A CA 1.418 53.450 52.037 -0.009 0.000 0.631 151 A CB -0.530 18.464 19.000 -0.010 0.000 0.822 151 A HN 0.424 nan 8.150 nan 0.000 0.447 152 V N -0.385 119.522 119.914 -0.011 0.000 2.255 152 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 152 V C 2.763 178.848 176.094 -0.015 0.000 1.051 152 V CA 2.594 64.886 62.300 -0.014 0.000 1.018 152 V CB -1.330 30.486 31.823 -0.012 0.000 0.641 152 V HN 0.627 nan 8.190 nan 0.000 0.445 153 T N -0.673 113.877 114.554 -0.007 0.000 2.788 153 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 153 T C 1.787 176.483 174.700 -0.008 0.000 1.044 153 T CA 1.619 63.719 62.100 -0.000 0.000 1.139 153 T CB -0.412 68.467 68.868 0.018 0.000 0.867 153 T HN 0.547 nan 8.240 nan 0.000 0.454 154 D N 1.116 121.511 120.400 -0.008 0.000 2.092 154 D HA -0.086 4.554 4.640 -0.001 0.000 0.193 154 D C 2.433 178.712 176.300 -0.035 0.000 0.994 154 D CA 1.664 55.655 54.000 -0.014 0.000 0.828 154 D CB -0.769 40.024 40.800 -0.012 0.000 0.963 154 D HN 0.424 nan 8.370 nan 0.000 0.450 155 G N 0.682 109.460 108.800 -0.036 0.000 2.418 155 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 155 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 155 G C 2.076 176.935 174.900 -0.068 0.000 1.158 155 G CA 0.759 45.831 45.100 -0.047 0.000 0.771 155 G HN 0.383 nan 8.290 nan 0.000 0.545 156 I N 0.113 120.644 120.570 -0.066 0.000 2.142 156 I HA -0.156 4.013 4.170 -0.001 0.000 0.240 156 I C 2.579 178.605 176.117 -0.152 0.000 1.078 156 I CA 0.799 62.045 61.300 -0.091 0.000 1.343 156 I CB -0.189 37.771 38.000 -0.067 0.000 1.046 156 I HN 0.088 nan 8.210 nan 0.000 0.405 157 I N 0.484 120.967 120.570 -0.145 0.000 2.226 157 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 157 I C 2.547 178.516 176.117 -0.246 0.000 1.100 157 I CA 1.713 62.867 61.300 -0.243 0.000 1.374 157 I CB -0.757 37.178 38.000 -0.109 0.000 1.057 157 I HN 0.159 nan 8.210 nan 0.000 0.413 158 T N 0.041 114.510 114.554 -0.143 0.000 2.759 158 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 158 T C 1.572 176.188 174.700 -0.140 0.000 1.042 158 T CA 1.620 63.649 62.100 -0.120 0.000 1.140 158 T CB -0.332 68.490 68.868 -0.076 0.000 0.864 158 T HN 0.290 nan 8.240 nan 0.000 0.455 159 D N 0.915 121.230 120.400 -0.142 0.000 2.123 159 D HA -0.020 4.620 4.640 -0.001 0.000 0.196 159 D C 2.039 178.232 176.300 -0.180 0.000 0.992 159 D CA 0.794 54.714 54.000 -0.134 0.000 0.833 159 D CB -0.344 40.387 40.800 -0.115 0.000 0.954 159 D HN 0.372 nan 8.370 nan 0.000 0.455 160 I N 0.129 120.536 120.570 -0.272 0.000 2.252 160 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 160 I C 2.129 178.037 176.117 -0.348 0.000 1.102 160 I CA 0.321 61.396 61.300 -0.374 0.000 1.385 160 I CB -0.031 37.570 38.000 -0.665 0.000 1.064 160 I HN 0.014 nan 8.210 nan 0.000 0.414 161 L N 0.793 121.828 121.223 -0.313 0.000 2.083 161 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 161 L C 2.583 179.375 176.870 -0.129 0.000 1.083 161 L CA 1.694 56.421 54.840 -0.188 0.000 0.752 161 L CB -1.040 40.942 42.059 -0.128 0.000 0.899 161 L HN 0.181 nan 8.230 nan 0.000 0.433 162 R N -0.875 119.550 120.500 -0.124 0.000 2.073 162 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 162 R C 2.253 178.504 176.300 -0.081 0.000 1.134 162 R CA 2.037 58.085 56.100 -0.087 0.000 0.952 162 R CB -0.278 29.975 30.300 -0.078 0.000 0.850 162 R HN 0.565 nan 8.270 nan 0.000 0.433 163 T N -0.967 113.521 114.554 -0.111 0.000 2.867 163 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 163 T C 2.049 176.659 174.700 -0.150 0.000 1.057 163 T CA 1.005 63.043 62.100 -0.104 0.000 1.136 163 T CB -0.267 68.531 68.868 -0.117 0.000 0.874 163 T HN 0.205 nan 8.240 nan 0.000 0.466 164 L N 0.863 121.962 121.223 -0.207 0.000 2.056 164 L HA 0.121 4.460 4.340 -0.001 0.000 0.207 164 L C 3.186 179.994 176.870 -0.104 0.000 1.078 164 L CA 1.351 56.030 54.840 -0.269 0.000 0.749 164 L CB -1.021 40.914 42.059 -0.207 0.000 0.901 164 L HN 0.500 nan 8.230 nan 0.000 0.433 165 G N -0.229 108.547 108.800 -0.040 0.000 2.440 165 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 165 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 165 G C 1.673 176.642 174.900 0.114 0.000 1.154 165 G CA 0.876 45.995 45.100 0.032 0.000 0.767 165 G HN 0.265 nan 8.290 nan 0.000 0.552 166 K N 0.414 120.874 120.400 0.100 0.000 2.026 166 K HA 0.057 4.376 4.320 -0.001 0.000 0.208 166 K C 2.841 179.605 176.600 0.274 0.000 1.048 166 K CA 1.232 57.655 56.287 0.227 0.000 0.929 166 K CB -0.297 32.292 32.500 0.150 0.000 0.713 166 K HN 0.210 nan 8.250 nan 0.000 0.439 167 A N 1.190 124.093 122.820 0.138 0.000 1.902 167 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 167 A C 2.083 179.784 177.584 0.196 0.000 1.181 167 A CA 1.416 53.550 52.037 0.162 0.000 0.623 167 A CB -0.572 18.416 19.000 -0.020 0.000 0.818 167 A HN 0.338 nan 8.150 nan 0.000 0.443 168 I N -2.180 118.502 120.570 0.187 0.000 2.226 168 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 168 I C 2.429 178.654 176.117 0.180 0.000 1.100 168 I CA 1.702 63.120 61.300 0.198 0.000 1.374 168 I CB -0.354 37.751 38.000 0.175 0.000 1.057 168 I HN 0.756 nan 8.210 nan 0.000 0.413 169 W N 1.657 122.990 121.300 0.054 0.000 2.355 169 W HA -0.222 4.437 4.660 -0.001 0.000 0.309 169 W C 2.367 178.915 176.519 0.048 0.000 1.206 169 W CA 1.489 58.858 57.345 0.040 0.000 1.284 169 W CB -0.371 29.104 29.460 0.026 0.000 1.145 169 W HN -0.021 nan 8.180 nan 0.000 0.502 170 M N 0.087 119.471 119.600 -0.361 0.000 2.117 170 M HA -0.220 4.260 4.480 -0.001 0.000 0.262 170 M C 2.237 178.349 176.300 -0.313 0.000 1.065 170 M CA 1.749 56.691 55.300 -0.598 0.000 1.114 170 M CB -0.907 31.527 32.600 -0.277 0.000 1.361 170 M HN 0.085 nan 8.290 nan 0.000 0.408 171 L N -0.518 120.646 121.223 -0.098 0.000 2.046 171 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 171 L C 2.671 179.484 176.870 -0.095 0.000 1.077 171 L CA 1.364 56.173 54.840 -0.052 0.000 0.747 171 L CB -1.201 40.869 42.059 0.019 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 -0.093 0.000 2.418 172 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 172 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 172 G C 1.749 176.578 174.900 -0.118 0.000 1.158 172 G CA 0.792 45.851 45.100 -0.068 0.000 0.771 172 G HN 0.476 nan 8.290 nan 0.000 0.545 173 A N 0.476 123.147 122.820 -0.248 0.000 1.930 173 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 173 A C 2.603 180.083 177.584 -0.173 0.000 1.175 173 A CA 2.572 54.462 52.037 -0.246 0.000 0.627 173 A CB -0.942 17.774 19.000 -0.473 0.000 0.815 173 A HN 0.537 nan 8.150 nan 0.000 0.443 174 T N -2.065 112.383 114.554 -0.176 0.000 3.023 174 T HA 0.095 4.444 4.350 -0.001 0.000 0.266 174 T C 1.598 176.244 174.700 -0.091 0.000 1.093 174 T CA 1.213 63.239 62.100 -0.124 0.000 1.129 174 T CB -0.319 68.478 68.868 -0.119 0.000 0.899 174 T HN 0.289 nan 8.240 nan 0.000 0.491 175 L N -0.034 121.139 121.223 -0.085 0.000 2.477 175 L HA 0.339 4.678 4.340 -0.001 0.000 0.220 175 L C 1.396 178.236 176.870 -0.050 0.000 1.106 175 L CA -0.129 54.672 54.840 -0.066 0.000 0.851 175 L CB -0.168 41.853 42.059 -0.063 0.000 0.994 175 L HN 0.193 nan 8.230 nan 0.000 0.462 176 K N 1.692 122.063 120.400 -0.048 0.000 2.484 176 K HA 0.257 4.576 4.320 -0.001 0.000 0.280 176 K C -0.070 176.515 176.600 -0.026 0.000 1.013 176 K CA 0.017 56.286 56.287 -0.030 0.000 1.029 176 K CB 0.752 33.237 32.500 -0.024 0.000 0.902 176 K HN 0.078 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.810 122.820 -0.017 0.000 2.254 177 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 177 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 177 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486