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_G DATA FIRST_RESID 28 DATA SEQUENCE DARAIAAICE QLRQHVADLG VLYIKLHNYH WHIYGIEFKQ VHELLEEYYV DATA SEQUENCE SVTEAFDTIA ERLLQLGAQA PASMAEYLAL SGIAEETEKE ITIVSALARV DATA SEQUENCE KRDFEYLSTR FSQTQVLAAE SGDAVTDGII TDILRTLGKA IWMLGATLKA 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.299 176.300 -0.001 0.000 2.045 28 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 28 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 29 A N 3.422 126.242 122.820 -0.001 0.000 2.172 29 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 29 A C 1.937 179.520 177.584 -0.002 0.000 1.154 29 A CA 1.147 53.183 52.037 -0.002 0.000 0.701 29 A CB -0.105 18.894 19.000 -0.002 0.000 0.789 29 A HN 0.496 nan 8.150 nan 0.000 0.465 30 R N -0.877 119.622 120.500 -0.001 0.000 2.112 30 R HA 0.146 4.485 4.340 -0.001 0.000 0.216 30 R C 2.219 178.518 176.300 -0.002 0.000 1.080 30 R CA 1.035 57.134 56.100 -0.002 0.000 0.996 30 R CB -0.238 30.061 30.300 -0.001 0.000 0.902 30 R HN 0.383 nan 8.270 nan 0.000 0.449 31 A N 1.290 124.110 122.820 -0.001 0.000 1.898 31 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 31 A C 2.076 179.661 177.584 0.001 0.000 1.181 31 A CA 1.092 53.130 52.037 0.001 0.000 0.620 31 A CB -0.455 18.546 19.000 0.002 0.000 0.819 31 A HN 0.308 nan 8.150 nan 0.000 0.442 32 I N -0.187 120.383 120.570 0.000 0.000 2.208 32 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 32 I C 2.961 179.077 176.117 -0.002 0.000 1.097 32 I CA 1.127 62.427 61.300 0.000 0.000 1.363 32 I CB -0.368 37.631 38.000 -0.001 0.000 1.051 32 I HN 0.375 nan 8.210 nan 0.000 0.413 33 A N 0.705 123.522 122.820 -0.004 0.000 1.902 33 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 33 A C 2.543 180.121 177.584 -0.010 0.000 1.181 33 A CA 1.765 53.798 52.037 -0.006 0.000 0.623 33 A CB -0.732 18.265 19.000 -0.005 0.000 0.818 33 A HN 0.433 nan 8.150 nan 0.000 0.443 34 A N -0.064 122.752 122.820 -0.008 0.000 1.898 34 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 34 A C 2.114 179.689 177.584 -0.016 0.000 1.181 34 A CA 1.455 53.485 52.037 -0.012 0.000 0.620 34 A CB -0.570 18.426 19.000 -0.006 0.000 0.819 34 A HN 0.489 nan 8.150 nan 0.000 0.442 35 I N -0.672 119.895 120.570 -0.006 0.000 2.226 35 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 35 I C 2.463 178.573 176.117 -0.012 0.000 1.100 35 I CA 1.069 62.369 61.300 0.001 0.000 1.374 35 I CB -0.469 37.540 38.000 0.014 0.000 1.057 35 I HN 0.368 nan 8.210 nan 0.000 0.413 36 C N 0.416 119.709 119.300 -0.012 0.000 2.425 36 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 36 C C 2.776 177.744 174.990 -0.037 0.000 1.280 36 C CA 0.868 59.877 59.018 -0.016 0.000 1.744 36 C CB -0.866 26.867 27.740 -0.010 0.000 1.989 36 C HN 0.478 nan 8.230 nan 0.000 0.491 37 E N 0.560 120.735 120.200 -0.042 0.000 2.110 37 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 37 E C 2.354 178.886 176.600 -0.113 0.000 0.988 37 E CA 1.339 57.706 56.400 -0.055 0.000 0.804 37 E CB -0.287 29.389 29.700 -0.040 0.000 0.745 37 E HN 0.522 nan 8.360 nan 0.000 0.458 38 Q N -0.453 119.257 119.800 -0.149 0.000 2.046 38 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 38 Q C 2.157 177.815 176.000 -0.570 0.000 0.975 38 Q CA 0.835 56.440 55.803 -0.331 0.000 0.836 38 Q CB -0.368 28.248 28.738 -0.204 0.000 0.896 38 Q HN 0.271 nan 8.270 nan 0.000 0.428 39 L N 0.823 121.905 121.223 -0.235 0.000 2.042 39 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 39 L C 2.430 179.266 176.870 -0.057 0.000 1.076 39 L CA 1.666 56.471 54.840 -0.058 0.000 0.749 39 L CB -0.722 41.361 42.059 0.040 0.000 0.893 39 L HN 0.158 nan 8.230 nan 0.000 0.432 40 R N -1.123 119.340 120.500 -0.063 0.000 2.105 40 R HA -0.225 4.114 4.340 -0.001 0.000 0.239 40 R C 2.219 178.520 176.300 0.002 0.000 1.135 40 R CA 1.521 57.617 56.100 -0.007 0.000 0.967 40 R CB -0.379 29.921 30.300 -0.001 0.000 0.861 40 R HN 0.511 nan 8.270 nan 0.000 0.442 41 Q N -0.132 119.612 119.800 -0.093 0.000 2.079 41 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 41 Q C 1.754 177.757 176.000 0.005 0.000 0.974 41 Q CA 1.292 57.057 55.803 -0.062 0.000 0.840 41 Q CB 0.100 28.754 28.738 -0.140 0.000 0.898 41 Q HN 0.484 nan 8.270 nan 0.000 0.430 42 H N -0.376 118.691 119.070 -0.005 0.000 2.319 42 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 42 H C 2.277 177.646 175.328 0.067 0.000 1.092 42 H CA 1.574 57.616 56.048 -0.010 0.000 1.302 42 H CB -0.613 29.223 29.762 0.123 0.000 1.373 42 H HN 0.118 nan 8.280 nan 0.000 0.497 43 V N 1.207 121.223 119.914 0.170 0.000 2.287 43 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 43 V C 2.796 178.889 176.094 -0.001 0.000 1.053 43 V CA 1.738 64.078 62.300 0.066 0.000 1.027 43 V CB -1.149 30.648 31.823 -0.042 0.000 0.646 43 V HN 0.512 nan 8.190 nan 0.000 0.447 44 A N -0.155 122.669 122.820 0.006 0.000 1.877 44 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 44 A C 2.021 179.574 177.584 -0.052 0.000 1.186 44 A CA 2.096 54.096 52.037 -0.061 0.000 0.620 44 A CB -0.655 18.464 19.000 0.198 0.000 0.822 44 A HN 0.547 nan 8.150 nan 0.000 0.443 45 D N -0.306 120.131 120.400 0.062 0.000 2.117 45 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 45 D C 1.825 178.179 176.300 0.090 0.000 0.987 45 D CA 0.843 54.900 54.000 0.096 0.000 0.829 45 D CB -0.305 40.600 40.800 0.176 0.000 0.961 45 D HN 0.224 nan 8.370 nan 0.000 0.460 46 L N 0.933 122.238 121.223 0.136 0.000 2.046 46 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 46 L C 2.533 179.411 176.870 0.012 0.000 1.077 46 L CA 1.610 56.557 54.840 0.178 0.000 0.747 46 L CB -1.497 40.766 42.059 0.341 0.000 0.896 46 L HN 0.059 nan 8.230 nan 0.000 0.432 47 G N -1.267 107.442 108.800 -0.152 0.000 2.446 47 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 47 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 47 G C 1.706 176.508 174.900 -0.162 0.000 1.168 47 G CA 1.070 45.894 45.100 -0.460 0.000 0.771 47 G HN 0.289 nan 8.290 nan 0.000 0.551 48 V N 0.651 120.518 119.914 -0.078 0.000 2.358 48 V HA -0.053 4.067 4.120 -0.001 0.000 0.246 48 V C 2.714 178.812 176.094 0.007 0.000 1.047 48 V CA 1.219 63.518 62.300 -0.002 0.000 1.035 48 V CB -0.308 31.525 31.823 0.017 0.000 0.658 48 V HN 0.342 nan 8.190 nan 0.000 0.452 49 L N -1.181 120.067 121.223 0.042 0.000 2.093 49 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 49 L C 2.477 179.394 176.870 0.079 0.000 1.085 49 L CA 1.987 56.872 54.840 0.076 0.000 0.755 49 L CB -0.420 41.737 42.059 0.162 0.000 0.904 49 L HN 0.463 nan 8.230 nan 0.000 0.435 50 Y N 0.786 121.055 120.300 -0.052 0.000 2.114 50 Y HA -0.317 4.232 4.550 -0.001 0.000 0.282 50 Y C 2.336 178.202 175.900 -0.057 0.000 1.165 50 Y CA 2.061 60.124 58.100 -0.062 0.000 1.148 50 Y CB -0.264 38.067 38.460 -0.215 0.000 0.972 50 Y HN 0.099 nan 8.280 nan 0.000 0.504 51 I N -0.195 120.299 120.570 -0.126 0.000 2.439 51 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 51 I C 2.501 178.465 176.117 -0.255 0.000 1.139 51 I CA 1.226 62.372 61.300 -0.257 0.000 1.438 51 I CB -0.374 37.555 38.000 -0.117 0.000 1.085 51 I HN 0.145 nan 8.210 nan 0.000 0.427 52 K N 1.353 121.634 120.400 -0.199 0.000 2.057 52 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 52 K C 2.135 178.459 176.600 -0.460 0.000 1.049 52 K CA 1.331 57.431 56.287 -0.311 0.000 0.931 52 K CB -0.032 32.345 32.500 -0.204 0.000 0.714 52 K HN 0.245 nan 8.250 nan 0.000 0.440 53 L N -0.197 120.879 121.223 -0.246 0.000 2.131 53 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 53 L C 2.130 178.814 176.870 -0.310 0.000 1.092 53 L CA 1.233 55.990 54.840 -0.138 0.000 0.759 53 L CB -0.420 41.658 42.059 0.032 0.000 0.903 53 L HN 0.291 nan 8.230 nan 0.000 0.435 54 H N -0.970 117.700 119.070 -0.667 0.000 2.389 54 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 54 H C 2.227 176.908 175.328 -1.079 0.000 1.081 54 H CA 1.367 56.730 56.048 -1.142 0.000 1.345 54 H CB -0.063 28.716 29.762 -1.637 0.000 1.393 54 H HN 0.234 nan 8.280 nan 0.000 0.520 55 N N 0.242 118.631 118.700 -0.518 0.000 2.018 55 N HA -0.215 4.524 4.740 -0.001 0.000 0.196 55 N C 1.398 176.900 175.510 -0.014 0.000 1.043 55 N CA 1.667 54.628 53.050 -0.148 0.000 0.856 55 N CB -0.313 38.043 38.487 -0.218 0.000 1.042 55 N HN 0.297 nan 8.380 nan 0.000 0.423 56 Y N 0.469 120.787 120.300 0.029 0.000 2.181 56 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 56 Y C 2.609 178.550 175.900 0.068 0.000 1.146 56 Y CA 1.278 59.421 58.100 0.072 0.000 1.164 56 Y CB -1.446 37.026 38.460 0.021 0.000 0.982 56 Y HN 0.373 nan 8.280 nan 0.000 0.515 57 H N -0.907 118.137 119.070 -0.044 0.000 2.353 57 H HA -0.231 4.324 4.556 -0.001 0.000 0.298 57 H C 1.577 177.004 175.328 0.166 0.000 1.103 57 H CA 2.450 58.422 56.048 -0.126 0.000 1.293 57 H CB -0.328 29.170 29.762 -0.439 0.000 1.372 57 H HN 0.232 nan 8.280 nan 0.000 0.501 58 W N -0.519 120.802 121.300 0.035 0.000 2.539 58 W HA 0.061 4.720 4.660 -0.001 0.000 0.281 58 W C 1.595 178.019 176.519 -0.159 0.000 1.220 58 W CA 1.006 58.255 57.345 -0.160 0.000 1.332 58 W CB -0.794 28.375 29.460 -0.486 0.000 1.095 58 W HN 0.495 nan 8.180 nan 0.000 0.571 59 H N -0.459 118.892 119.070 0.467 0.000 2.586 59 H HA 0.155 4.710 4.556 -0.001 0.000 0.273 59 H C 1.081 176.638 175.328 0.381 0.000 0.997 59 H CA -0.216 56.054 56.048 0.370 0.000 1.177 59 H CB 0.112 30.063 29.762 0.315 0.000 1.471 59 H HN -0.086 nan 8.280 nan 0.000 0.538 60 I N -0.703 120.151 120.570 0.473 0.000 3.004 60 I HA 0.214 4.384 4.170 -0.001 0.000 0.287 60 I C -0.401 176.001 176.117 0.476 0.000 1.144 60 I CA -0.817 60.706 61.300 0.372 0.000 1.353 60 I CB 0.419 38.572 38.000 0.256 0.000 1.417 60 I HN 0.015 nan 8.210 nan 0.000 0.602 61 Y N 0.938 121.373 120.300 0.225 0.000 2.609 61 Y HA 0.884 5.433 4.550 -0.001 0.000 0.336 61 Y C -0.444 175.528 175.900 0.120 0.000 1.129 61 Y CA -0.632 57.542 58.100 0.122 0.000 1.040 61 Y CB 1.163 39.634 38.460 0.018 0.000 1.310 61 Y HN 1.162 nan 8.280 nan 0.000 0.460 62 G N 1.501 110.430 108.800 0.214 0.000 2.339 62 G HA2 0.055 4.014 3.960 -0.001 0.000 0.381 62 G HA3 0.055 4.014 3.960 -0.001 0.000 0.381 62 G C -0.643 174.332 174.900 0.126 0.000 1.400 62 G CA -0.440 44.721 45.100 0.101 0.000 1.002 62 G HN 0.871 nan 8.290 nan 0.000 0.633 63 I N 0.352 120.969 120.570 0.079 0.000 2.335 63 I HA -0.080 4.089 4.170 -0.001 0.000 0.251 63 I C 2.102 178.267 176.117 0.079 0.000 1.129 63 I CA 1.873 63.215 61.300 0.070 0.000 1.402 63 I CB -0.491 37.533 38.000 0.039 0.000 1.069 63 I HN 0.679 nan 8.210 nan 0.000 0.424 64 E N -0.475 119.761 120.200 0.061 0.000 2.476 64 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 64 E C 1.468 178.099 176.600 0.052 0.000 1.064 64 E CA -0.168 56.252 56.400 0.033 0.000 0.866 64 E CB -0.576 29.116 29.700 -0.014 0.000 0.952 64 E HN 0.329 nan 8.360 nan 0.000 0.492 65 F N 2.377 122.319 119.950 -0.013 0.000 2.039 65 F HA -0.420 4.106 4.527 -0.001 0.000 0.296 65 F C 2.124 177.932 175.800 0.014 0.000 1.119 65 F CA 2.267 60.265 58.000 -0.002 0.000 1.211 65 F CB -0.145 38.849 39.000 -0.009 0.000 0.956 65 F HN -0.037 nan 8.300 nan 0.000 0.496 66 K N -0.555 119.790 120.400 -0.092 0.000 2.044 66 K HA -0.308 4.012 4.320 -0.001 0.000 0.210 66 K C 2.064 178.565 176.600 -0.164 0.000 1.049 66 K CA 2.148 58.336 56.287 -0.165 0.000 0.927 66 K CB -0.238 32.276 32.500 0.024 0.000 0.713 66 K HN 0.360 nan 8.250 nan 0.000 0.443 67 Q N 0.015 119.747 119.800 -0.113 0.000 2.050 67 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 67 Q C 2.084 177.986 176.000 -0.163 0.000 0.980 67 Q CA 1.553 57.287 55.803 -0.114 0.000 0.840 67 Q CB -0.172 28.516 28.738 -0.084 0.000 0.898 67 Q HN 0.145 nan 8.270 nan 0.000 0.424 68 V N -0.066 119.742 119.914 -0.177 0.000 2.453 68 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 68 V C 2.088 178.055 176.094 -0.212 0.000 1.048 68 V CA 1.941 64.129 62.300 -0.186 0.000 1.049 68 V CB -0.647 31.094 31.823 -0.137 0.000 0.672 68 V HN 0.441 nan 8.190 nan 0.000 0.457 69 H N 0.942 119.739 119.070 -0.456 0.000 2.319 69 H HA -0.201 4.355 4.556 -0.001 0.000 0.297 69 H C 2.275 177.513 175.328 -0.150 0.000 1.097 69 H CA 2.437 58.199 56.048 -0.476 0.000 1.285 69 H CB 0.024 29.196 29.762 -0.983 0.000 1.368 69 H HN 0.523 nan 8.280 nan 0.000 0.495 70 E N -0.660 119.429 120.200 -0.185 0.000 2.107 70 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 70 E C 2.168 178.568 176.600 -0.333 0.000 0.982 70 E CA 0.819 57.089 56.400 -0.218 0.000 0.809 70 E CB -0.080 29.539 29.700 -0.135 0.000 0.756 70 E HN 0.345 nan 8.360 nan 0.000 0.459 71 L N 0.847 121.862 121.223 -0.346 0.000 2.017 71 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 71 L C 1.931 178.376 176.870 -0.708 0.000 1.073 71 L CA 1.479 56.004 54.840 -0.525 0.000 0.745 71 L CB -0.377 41.392 42.059 -0.483 0.000 0.894 71 L HN 0.120 nan 8.230 nan 0.000 0.432 72 L N -0.015 120.927 121.223 -0.468 0.000 2.079 72 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 72 L C 2.620 179.116 176.870 -0.623 0.000 1.081 72 L CA 1.972 56.612 54.840 -0.332 0.000 0.752 72 L CB -1.395 40.606 42.059 -0.097 0.000 0.896 72 L HN 0.571 nan 8.230 nan 0.000 0.433 73 E N -0.327 119.312 120.200 -0.936 0.000 2.072 73 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 73 E C 1.954 177.903 176.600 -1.085 0.000 0.985 73 E CA 1.071 56.480 56.400 -1.651 0.000 0.801 73 E CB 0.058 29.072 29.700 -1.144 0.000 0.750 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 E N -0.507 119.327 120.200 -0.610 0.000 2.097 74 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 74 E C 1.985 178.496 176.600 -0.147 0.000 1.000 74 E CA 1.356 57.551 56.400 -0.342 0.000 0.804 74 E CB -0.173 29.349 29.700 -0.298 0.000 0.740 74 E HN 0.375 nan 8.360 nan 0.000 0.454 75 Y N -0.100 120.084 120.300 -0.194 0.000 2.097 75 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 75 Y C 2.390 178.322 175.900 0.053 0.000 1.152 75 Y CA 1.272 59.376 58.100 0.006 0.000 1.136 75 Y CB -1.325 37.218 38.460 0.140 0.000 0.975 75 Y HN 0.311 nan 8.280 nan 0.000 0.498 76 Y N -1.720 118.636 120.300 0.092 0.000 2.421 76 Y HA 0.051 4.600 4.550 -0.001 0.000 0.292 76 Y C 2.084 178.105 175.900 0.201 0.000 1.136 76 Y CA 0.164 58.307 58.100 0.071 0.000 1.255 76 Y CB -1.545 36.725 38.460 -0.317 0.000 0.991 76 Y HN -0.114 nan 8.280 nan 0.000 0.552 77 V N 0.007 120.033 119.914 0.186 0.000 2.379 77 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 77 V C 2.734 178.922 176.094 0.158 0.000 1.044 77 V CA 2.019 64.437 62.300 0.197 0.000 1.036 77 V CB -0.757 31.070 31.823 0.007 0.000 0.664 77 V HN 0.595 nan 8.190 nan 0.000 0.453 78 S N -0.451 115.320 115.700 0.118 0.000 2.368 78 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 78 S C 2.004 176.669 174.600 0.108 0.000 1.029 78 S CA 1.830 60.084 58.200 0.089 0.000 0.988 78 S CB -0.145 63.100 63.200 0.075 0.000 0.838 78 S HN 0.300 nan 8.310 nan 0.000 0.462 79 V N 0.932 120.955 119.914 0.183 0.000 2.343 79 V HA -0.117 4.002 4.120 -0.001 0.000 0.247 79 V C 2.751 178.960 176.094 0.190 0.000 1.051 79 V CA 2.290 64.712 62.300 0.203 0.000 1.036 79 V CB -1.152 30.850 31.823 0.298 0.000 0.654 79 V HN 0.586 nan 8.190 nan 0.000 0.451 80 T N -1.202 113.459 114.554 0.178 0.000 2.962 80 T HA -0.173 4.176 4.350 -0.001 0.000 0.270 80 T C 1.838 176.621 174.700 0.138 0.000 1.088 80 T CA 1.582 63.690 62.100 0.014 0.000 1.127 80 T CB -0.078 68.671 68.868 -0.197 0.000 0.883 80 T HN 0.659 nan 8.240 nan 0.000 0.493 81 E N 0.071 120.342 120.200 0.118 0.000 2.046 81 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 81 E C 2.352 178.997 176.600 0.075 0.000 0.982 81 E CA 0.925 57.375 56.400 0.083 0.000 0.800 81 E CB -0.222 29.508 29.700 0.051 0.000 0.756 81 E HN 0.509 nan 8.360 nan 0.000 0.449 82 A N 0.712 123.576 122.820 0.073 0.000 1.933 82 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 82 A C 1.984 179.636 177.584 0.113 0.000 1.175 82 A CA 1.200 53.260 52.037 0.038 0.000 0.628 82 A CB -0.897 18.103 19.000 -0.000 0.000 0.814 82 A HN 0.518 nan 8.150 nan 0.000 0.444 83 F N 1.141 121.093 119.950 0.005 0.000 2.091 83 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 83 F C 1.797 177.593 175.800 -0.008 0.000 1.103 83 F CA 2.406 60.402 58.000 -0.007 0.000 1.228 83 F CB -0.449 38.509 39.000 -0.069 0.000 0.984 83 F HN 0.345 nan 8.300 nan 0.000 0.477 84 D N -0.854 119.582 120.400 0.060 0.000 2.123 84 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 84 D C 2.403 178.656 176.300 -0.079 0.000 0.976 84 D CA 1.959 55.919 54.000 -0.067 0.000 0.831 84 D CB -0.214 40.616 40.800 0.051 0.000 0.974 84 D HN 0.448 nan 8.370 nan 0.000 0.469 85 T N -1.429 113.104 114.554 -0.034 0.000 2.821 85 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 85 T C 2.182 176.853 174.700 -0.047 0.000 1.046 85 T CA 0.798 62.874 62.100 -0.039 0.000 1.139 85 T CB -0.552 68.295 68.868 -0.036 0.000 0.871 85 T HN 0.162 nan 8.240 nan 0.000 0.454 86 I N 1.659 122.203 120.570 -0.044 0.000 2.252 86 I HA -0.031 4.138 4.170 -0.001 0.000 0.245 86 I C 3.211 179.299 176.117 -0.048 0.000 1.102 86 I CA 1.028 62.322 61.300 -0.011 0.000 1.385 86 I CB -0.566 37.478 38.000 0.072 0.000 1.064 86 I HN 0.367 nan 8.210 nan 0.000 0.414 87 A N 0.580 123.314 122.820 -0.143 0.000 1.902 87 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 87 A C 2.165 179.690 177.584 -0.098 0.000 1.181 87 A CA 1.698 53.631 52.037 -0.173 0.000 0.623 87 A CB -0.556 18.236 19.000 -0.345 0.000 0.818 87 A HN 0.462 nan 8.150 nan 0.000 0.443 88 E N -1.078 119.072 120.200 -0.085 0.000 2.150 88 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 88 E C 2.214 178.794 176.600 -0.033 0.000 0.985 88 E CA 0.973 57.343 56.400 -0.051 0.000 0.814 88 E CB -0.102 29.573 29.700 -0.042 0.000 0.752 88 E HN 0.443 nan 8.360 nan 0.000 0.466 89 R N 1.267 121.750 120.500 -0.029 0.000 2.092 89 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 89 R C 2.071 178.366 176.300 -0.010 0.000 1.119 89 R CA 0.781 56.872 56.100 -0.014 0.000 0.970 89 R CB -0.677 29.620 30.300 -0.005 0.000 0.864 89 R HN 0.150 nan 8.270 nan 0.000 0.440 90 L N 0.294 121.510 121.223 -0.013 0.000 2.042 90 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 90 L C 1.967 178.829 176.870 -0.013 0.000 1.076 90 L CA 1.725 56.559 54.840 -0.010 0.000 0.749 90 L CB -0.576 41.474 42.059 -0.015 0.000 0.893 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 L N -1.221 119.990 121.223 -0.020 0.000 2.046 91 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 91 L C 2.588 179.450 176.870 -0.012 0.000 1.077 91 L CA 1.426 56.256 54.840 -0.017 0.000 0.747 91 L CB -0.616 41.430 42.059 -0.021 0.000 0.896 91 L HN 0.377 nan 8.230 nan 0.000 0.432 92 Q N -0.094 119.699 119.800 -0.012 0.000 2.170 92 Q HA -0.151 4.188 4.340 -0.001 0.000 0.203 92 Q C 2.078 178.073 176.000 -0.007 0.000 0.976 92 Q CA 1.106 56.903 55.803 -0.010 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 -0.437 120.782 121.223 -0.006 0.000 2.650 93 L HA 0.054 4.394 4.340 -0.001 0.000 0.235 93 L C 1.062 177.929 176.870 -0.005 0.000 1.149 93 L CA 0.486 55.324 54.840 -0.004 0.000 0.887 93 L CB -0.276 41.782 42.059 -0.002 0.000 1.021 93 L HN 0.491 nan 8.230 nan 0.000 0.441 94 G N -0.496 108.301 108.800 -0.006 0.000 2.175 94 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 94 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 94 G C 0.318 175.214 174.900 -0.006 0.000 0.982 94 G CA 0.063 45.160 45.100 -0.005 0.000 0.641 94 G HN 0.514 nan 8.290 nan 0.000 0.527 95 A N -0.544 122.272 122.820 -0.006 0.000 2.248 95 A HA 0.848 5.167 4.320 -0.001 0.000 0.316 95 A C 0.231 177.811 177.584 -0.008 0.000 1.101 95 A CA -0.281 51.753 52.037 -0.006 0.000 0.875 95 A CB 0.719 19.715 19.000 -0.006 0.000 1.207 95 A HN 0.416 nan 8.150 nan 0.000 0.504 96 Q N -0.291 119.505 119.800 -0.007 0.000 2.306 96 Q HA 0.580 4.919 4.340 -0.001 0.000 0.265 96 Q C -0.469 175.528 176.000 -0.005 0.000 1.022 96 Q CA -0.756 55.042 55.803 -0.007 0.000 0.853 96 Q CB 2.099 30.833 28.738 -0.007 0.000 1.327 96 Q HN 0.829 nan 8.270 nan 0.000 0.449 97 A N 3.211 126.026 122.820 -0.008 0.000 2.327 97 A HA 0.519 4.838 4.320 -0.001 0.000 0.283 97 A C -2.113 175.488 177.584 0.028 0.000 1.127 97 A CA -1.345 50.692 52.037 0.000 0.000 0.810 97 A CB -0.086 18.892 19.000 -0.036 0.000 1.066 97 A HN 0.457 nan 8.150 nan 0.000 0.492 98 P HA 0.286 nan 4.420 nan 0.000 0.267 98 P C -0.456 176.884 177.300 0.068 0.000 1.205 98 P CA 0.277 63.423 63.100 0.077 0.000 0.765 98 P CB 1.165 32.986 31.700 0.200 0.000 0.828 99 A N 2.319 125.071 122.820 -0.112 0.000 3.308 99 A HA 0.528 4.847 4.320 -0.001 0.000 0.275 99 A C -0.027 177.411 177.584 -0.242 0.000 0.950 99 A CA -0.255 51.722 52.037 -0.098 0.000 0.987 99 A CB -0.153 18.851 19.000 0.006 0.000 1.146 99 A HN 0.611 nan 8.150 nan 0.000 0.488 100 S N -1.078 114.254 115.700 -0.612 0.000 2.558 100 S HA 0.458 4.927 4.470 -0.001 0.000 0.277 100 S C 0.558 174.796 174.600 -0.605 0.000 1.143 100 S CA -0.544 57.408 58.200 -0.413 0.000 0.865 100 S CB 0.529 63.591 63.200 -0.230 0.000 1.102 100 S HN 0.186 nan 8.310 nan 0.000 0.454 101 M N 1.732 121.201 119.600 -0.219 0.000 2.213 101 M HA -0.036 4.444 4.480 -0.001 0.000 0.263 101 M C 2.488 178.764 176.300 -0.040 0.000 1.062 101 M CA 1.977 57.257 55.300 -0.032 0.000 1.105 101 M CB -0.821 31.812 32.600 0.055 0.000 1.385 101 M HN 0.935 nan 8.290 nan 0.000 0.417 102 A N 0.845 123.618 122.820 -0.079 0.000 1.883 102 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 102 A C 1.939 179.498 177.584 -0.042 0.000 1.186 102 A CA 1.956 53.967 52.037 -0.043 0.000 0.624 102 A CB -0.710 18.262 19.000 -0.047 0.000 0.822 102 A HN 0.557 nan 8.150 nan 0.000 0.444 103 E N -1.287 118.842 120.200 -0.119 0.000 2.072 103 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 103 E C 1.915 178.551 176.600 0.060 0.000 0.985 103 E CA 1.385 57.742 56.400 -0.072 0.000 0.801 103 E CB -0.359 29.256 29.700 -0.143 0.000 0.750 103 E HN 0.747 nan 8.360 nan 0.000 0.452 104 Y N 0.884 121.219 120.300 0.059 0.000 2.145 104 Y HA -0.161 4.388 4.550 -0.001 0.000 0.286 104 Y C 2.200 178.131 175.900 0.051 0.000 1.145 104 Y CA 0.667 58.811 58.100 0.072 0.000 1.148 104 Y CB -0.787 37.729 38.460 0.093 0.000 0.981 104 Y HN 0.028 nan 8.280 nan 0.000 0.507 105 L N -0.929 120.411 121.223 0.194 0.000 2.191 105 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 105 L C 2.491 179.410 176.870 0.081 0.000 1.103 105 L CA 1.043 55.950 54.840 0.112 0.000 0.769 105 L CB -0.658 41.446 42.059 0.075 0.000 0.908 105 L HN 0.197 nan 8.230 nan 0.000 0.438 106 A N -0.473 122.393 122.820 0.077 0.000 2.016 106 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 106 A C 2.115 179.738 177.584 0.064 0.000 1.162 106 A CA 0.878 52.948 52.037 0.055 0.000 0.662 106 A CB -0.167 18.855 19.000 0.037 0.000 0.812 106 A HN 0.372 nan 8.150 nan 0.000 0.450 107 L N -1.181 120.100 121.223 0.097 0.000 2.408 107 L HA 0.125 4.464 4.340 -0.001 0.000 0.215 107 L C 1.361 178.286 176.870 0.093 0.000 1.081 107 L CA 0.110 55.006 54.840 0.093 0.000 0.840 107 L CB -0.038 42.093 42.059 0.120 0.000 1.002 107 L HN 0.286 nan 8.230 nan 0.000 0.468 108 S N 0.234 115.997 115.700 0.106 0.000 2.562 108 S HA 0.201 4.670 4.470 -0.001 0.000 0.281 108 S C 1.095 175.721 174.600 0.044 0.000 1.333 108 S CA 0.046 58.296 58.200 0.083 0.000 1.052 108 S CB 1.276 64.521 63.200 0.075 0.000 0.884 108 S HN 0.314 nan 8.310 nan 0.000 0.506 109 G N 4.033 112.856 108.800 0.039 0.000 3.233 109 G HA2 0.283 4.243 3.960 -0.001 0.000 0.234 109 G HA3 0.283 4.243 3.960 -0.001 0.000 0.234 109 G C 0.115 174.814 174.900 -0.335 0.000 1.137 109 G CA -0.248 44.817 45.100 -0.058 0.000 0.763 109 G HN 0.675 nan 8.290 nan 0.000 0.549 110 I N 1.778 122.211 120.570 -0.228 0.000 2.354 110 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 110 I C 0.436 176.482 176.117 -0.118 0.000 0.989 110 I CA -0.922 60.230 61.300 -0.247 0.000 1.188 110 I CB 1.906 39.821 38.000 -0.142 0.000 1.342 110 I HN 0.027 nan 8.210 nan 0.000 0.457 111 A N 6.509 129.262 122.820 -0.112 0.000 2.401 111 A HA 0.304 4.624 4.320 -0.001 0.000 0.259 111 A C 0.143 177.708 177.584 -0.033 0.000 1.103 111 A CA -0.382 51.622 52.037 -0.055 0.000 0.789 111 A CB 0.223 19.196 19.000 -0.045 0.000 1.035 111 A HN 0.742 nan 8.150 nan 0.000 0.491 112 E N 0.669 120.857 120.200 -0.019 0.000 2.373 112 E HA 0.184 4.533 4.350 -0.001 0.000 0.263 112 E C -0.549 176.042 176.600 -0.016 0.000 1.073 112 E CA -0.380 56.007 56.400 -0.021 0.000 0.894 112 E CB 0.748 30.444 29.700 -0.007 0.000 1.008 112 E HN 0.634 nan 8.360 nan 0.000 0.420 113 E N 1.135 121.309 120.200 -0.043 0.000 2.180 113 E HA 0.007 4.357 4.350 -0.001 0.000 0.283 113 E C 0.411 177.015 176.600 0.005 0.000 1.061 113 E CA 0.023 56.413 56.400 -0.016 0.000 0.861 113 E CB 0.643 30.272 29.700 -0.117 0.000 1.056 113 E HN 0.524 nan 8.360 nan 0.000 0.407 114 T N 0.579 115.148 114.554 0.025 0.000 3.057 114 T HA 0.015 4.364 4.350 -0.001 0.000 0.254 114 T C 0.510 175.222 174.700 0.019 0.000 1.094 114 T CA 0.143 62.255 62.100 0.020 0.000 1.088 114 T CB -0.234 68.644 68.868 0.017 0.000 0.934 114 T HN 0.535 nan 8.240 nan 0.000 0.497 115 E N 0.891 121.114 120.200 0.038 0.000 2.248 115 E HA 0.630 4.979 4.350 -0.001 0.000 0.272 115 E C -1.036 175.572 176.600 0.014 0.000 1.008 115 E CA -1.091 55.327 56.400 0.030 0.000 0.856 115 E CB 1.176 30.910 29.700 0.057 0.000 1.120 115 E HN -0.047 nan 8.360 nan 0.000 0.397 116 K N 0.454 120.811 120.400 -0.072 0.000 2.280 116 K HA 0.249 4.569 4.320 -0.001 0.000 0.234 116 K C -1.220 175.372 176.600 -0.012 0.000 1.028 116 K CA -0.826 55.308 56.287 -0.255 0.000 0.882 116 K CB 1.183 33.352 32.500 -0.553 0.000 1.194 116 K HN 0.745 nan 8.250 nan 0.000 0.458 117 E N 0.900 121.165 120.200 0.109 0.000 4.156 117 E HA -0.227 4.123 4.350 -0.001 0.000 0.158 117 E C -1.473 175.324 176.600 0.328 0.000 1.861 117 E CA 0.173 56.716 56.400 0.239 0.000 0.926 117 E CB -0.531 29.218 29.700 0.081 0.000 1.062 117 E HN 0.508 nan 8.360 nan 0.000 0.347 118 I N 3.140 123.958 120.570 0.413 0.000 2.769 118 I HA 0.377 4.547 4.170 -0.001 0.000 0.298 118 I C 0.198 176.312 176.117 -0.004 0.000 1.128 118 I CA -0.671 60.776 61.300 0.245 0.000 1.031 118 I CB 2.147 40.276 38.000 0.215 0.000 1.235 118 I HN 0.350 nan 8.210 nan 0.000 0.423 119 T N 5.466 119.918 114.554 -0.169 0.000 2.900 119 T HA 0.254 4.603 4.350 -0.001 0.000 0.307 119 T C 1.408 175.942 174.700 -0.277 0.000 1.065 119 T CA 0.160 62.007 62.100 -0.422 0.000 1.105 119 T CB 0.585 69.311 68.868 -0.238 0.000 0.979 119 T HN 0.449 nan 8.240 nan 0.000 0.544 120 I N 2.855 123.256 120.570 -0.282 0.000 2.202 120 I HA -0.163 4.007 4.170 -0.001 0.000 0.242 120 I C 2.489 178.508 176.117 -0.164 0.000 1.091 120 I CA 1.297 62.493 61.300 -0.172 0.000 1.368 120 I CB -0.362 37.563 38.000 -0.125 0.000 1.058 120 I HN 0.614 nan 8.210 nan 0.000 0.410 121 V N -2.581 117.244 119.914 -0.149 0.000 2.515 121 V HA -0.218 3.902 4.120 -0.001 0.000 0.250 121 V C 2.434 178.442 176.094 -0.144 0.000 1.058 121 V CA 2.088 64.311 62.300 -0.127 0.000 1.064 121 V CB -0.811 30.954 31.823 -0.097 0.000 0.675 121 V HN 0.388 nan 8.190 nan 0.000 0.461 122 S N 0.851 116.460 115.700 -0.151 0.000 2.368 122 S HA -0.066 4.403 4.470 -0.001 0.000 0.224 122 S C 2.151 176.599 174.600 -0.254 0.000 1.029 122 S CA 1.700 59.809 58.200 -0.151 0.000 0.988 122 S CB -0.541 62.595 63.200 -0.106 0.000 0.838 122 S HN 0.976 nan 8.310 nan 0.000 0.462 123 A N 1.576 124.190 122.820 -0.344 0.000 1.873 123 A HA 0.095 4.415 4.320 -0.001 0.000 0.215 123 A C 2.228 179.461 177.584 -0.585 0.000 1.186 123 A CA 1.364 52.978 52.037 -0.704 0.000 0.616 123 A CB -0.840 17.807 19.000 -0.587 0.000 0.823 123 A HN 0.569 nan 8.150 nan 0.000 0.442 124 L N -0.753 120.276 121.223 -0.323 0.000 2.046 124 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 124 L C 3.104 179.849 176.870 -0.210 0.000 1.077 124 L CA 1.075 55.782 54.840 -0.221 0.000 0.747 124 L CB -0.645 41.332 42.059 -0.137 0.000 0.896 124 L HN 0.455 nan 8.230 nan 0.000 0.432 125 A N 0.282 122.989 122.820 -0.187 0.000 1.902 125 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 125 A C 2.387 179.881 177.584 -0.150 0.000 1.181 125 A CA 1.531 53.485 52.037 -0.137 0.000 0.623 125 A CB -0.445 18.491 19.000 -0.106 0.000 0.818 125 A HN 0.342 nan 8.150 nan 0.000 0.443 126 R N -0.476 119.901 120.500 -0.206 0.000 2.075 126 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 126 R C 2.200 178.401 176.300 -0.165 0.000 1.126 126 R CA 1.534 57.539 56.100 -0.157 0.000 0.963 126 R CB -0.706 29.501 30.300 -0.154 0.000 0.858 126 R HN 0.599 nan 8.270 nan 0.000 0.435 127 V N -0.042 119.705 119.914 -0.278 0.000 2.427 127 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 127 V C 2.193 177.938 176.094 -0.582 0.000 1.051 127 V CA 1.776 63.811 62.300 -0.441 0.000 1.048 127 V CB -0.482 31.022 31.823 -0.532 0.000 0.666 127 V HN 0.194 nan 8.190 nan 0.000 0.456 128 K N 0.280 120.477 120.400 -0.338 0.000 2.057 128 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 128 K C 2.475 179.054 176.600 -0.035 0.000 1.049 128 K CA 1.822 58.016 56.287 -0.154 0.000 0.931 128 K CB -0.223 32.235 32.500 -0.070 0.000 0.714 128 K HN 0.487 nan 8.250 nan 0.000 0.440 129 R N 0.427 120.899 120.500 -0.046 0.000 2.081 129 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 129 R C 1.917 178.265 176.300 0.080 0.000 1.131 129 R CA 1.668 57.781 56.100 0.022 0.000 0.960 129 R CB -0.255 30.046 30.300 0.001 0.000 0.856 129 R HN 0.311 nan 8.270 nan 0.000 0.436 130 D N -0.034 120.385 120.400 0.031 0.000 2.144 130 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 130 D C 1.704 178.188 176.300 0.307 0.000 0.978 130 D CA 0.991 55.064 54.000 0.122 0.000 0.833 130 D CB -0.101 40.727 40.800 0.046 0.000 0.961 130 D HN 0.061 nan 8.370 nan 0.000 0.470 131 F N 1.572 121.556 119.950 0.057 0.000 2.146 131 F HA -0.042 4.484 4.527 -0.001 0.000 0.298 131 F C 2.314 178.154 175.800 0.067 0.000 1.096 131 F CA 0.648 58.671 58.000 0.037 0.000 1.275 131 F CB -0.792 38.180 39.000 -0.046 0.000 1.008 131 F HN 0.053 nan 8.300 nan 0.000 0.480 132 E N -1.209 119.152 120.200 0.267 0.000 2.106 132 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 132 E C 2.048 178.736 176.600 0.147 0.000 0.984 132 E CA 1.293 57.795 56.400 0.171 0.000 0.806 132 E CB -0.531 29.249 29.700 0.133 0.000 0.750 132 E HN 0.498 nan 8.360 nan 0.000 0.458 133 Y N 1.484 121.825 120.300 0.068 0.000 2.145 133 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 133 Y C 1.916 177.816 175.900 -0.001 0.000 1.145 133 Y CA 1.378 59.497 58.100 0.032 0.000 1.148 133 Y CB -0.215 38.261 38.460 0.026 0.000 0.981 133 Y HN -0.063 nan 8.280 nan 0.000 0.507 134 L N -0.653 120.588 121.223 0.030 0.000 2.046 134 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 134 L C 2.866 179.636 176.870 -0.166 0.000 1.077 134 L CA 1.629 56.349 54.840 -0.200 0.000 0.747 134 L CB -0.814 41.288 42.059 0.072 0.000 0.896 134 L HN 0.296 nan 8.230 nan 0.000 0.432 135 S N -0.580 115.145 115.700 0.042 0.000 2.359 135 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 135 S C 2.132 176.738 174.600 0.010 0.000 1.035 135 S CA 2.143 60.397 58.200 0.089 0.000 1.018 135 S CB -0.296 62.948 63.200 0.073 0.000 0.876 135 S HN 0.663 nan 8.310 nan 0.000 0.448 136 T N 0.261 114.774 114.554 -0.068 0.000 2.821 136 T HA -0.006 4.343 4.350 -0.001 0.000 0.267 136 T C 1.999 176.622 174.700 -0.128 0.000 1.046 136 T CA 0.642 62.694 62.100 -0.081 0.000 1.139 136 T CB -0.416 68.401 68.868 -0.085 0.000 0.871 136 T HN 0.269 nan 8.240 nan 0.000 0.454 137 R N 0.283 120.609 120.500 -0.289 0.000 2.073 137 R HA 0.036 4.375 4.340 -0.001 0.000 0.234 137 R C 2.211 178.463 176.300 -0.079 0.000 1.134 137 R CA 1.180 57.115 56.100 -0.275 0.000 0.952 137 R CB -0.973 29.012 30.300 -0.526 0.000 0.850 137 R HN 0.438 nan 8.270 nan 0.000 0.433 138 F N 1.283 121.153 119.950 -0.134 0.000 2.171 138 F HA -0.110 4.416 4.527 -0.002 0.000 0.300 138 F C 2.654 178.410 175.800 -0.072 0.000 1.090 138 F CA 1.017 58.897 58.000 -0.200 0.000 1.293 138 F CB -0.689 38.143 39.000 -0.281 0.000 1.013 138 F HN -0.055 nan 8.300 nan 0.000 0.486 139 S N -0.388 115.386 115.700 0.122 0.000 2.383 139 S HA -0.242 4.228 4.470 -0.001 0.000 0.229 139 S C 1.944 176.578 174.600 0.056 0.000 1.030 139 S CA 1.291 59.529 58.200 0.064 0.000 1.002 139 S CB -0.408 62.811 63.200 0.031 0.000 0.829 139 S HN 0.491 nan 8.310 nan 0.000 0.467 140 Q N 0.297 120.128 119.800 0.052 0.000 2.084 140 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 140 Q C 2.282 178.323 176.000 0.069 0.000 0.978 140 Q CA 1.658 57.486 55.803 0.042 0.000 0.844 140 Q CB -0.534 28.216 28.738 0.020 0.000 0.898 140 Q HN 0.460 nan 8.270 nan 0.000 0.426 141 T N 1.207 115.841 114.554 0.133 0.000 2.777 141 T HA -0.200 4.149 4.350 -0.001 0.000 0.266 141 T C 1.795 176.557 174.700 0.104 0.000 1.040 141 T CA 1.565 63.761 62.100 0.159 0.000 1.141 141 T CB -0.218 68.864 68.868 0.356 0.000 0.868 141 T HN 0.344 nan 8.240 nan 0.000 0.444 142 Q N 1.611 121.464 119.800 0.089 0.000 2.124 142 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 142 Q C 2.043 178.060 176.000 0.028 0.000 0.977 142 Q CA 1.606 57.435 55.803 0.042 0.000 0.850 142 Q CB -1.118 27.631 28.738 0.020 0.000 0.901 142 Q HN 0.351 nan 8.270 nan 0.000 0.429 143 V N 0.849 120.781 119.914 0.030 0.000 2.295 143 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 143 V C 2.460 178.565 176.094 0.018 0.000 1.049 143 V CA 1.799 64.110 62.300 0.019 0.000 1.024 143 V CB -0.623 31.210 31.823 0.016 0.000 0.648 143 V HN 0.403 nan 8.190 nan 0.000 0.447 144 L N 0.085 121.323 121.223 0.025 0.000 2.012 144 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 144 L C 2.769 179.650 176.870 0.018 0.000 1.073 144 L CA 1.775 56.627 54.840 0.020 0.000 0.748 144 L CB -0.917 41.156 42.059 0.024 0.000 0.891 144 L HN 0.369 nan 8.230 nan 0.000 0.431 145 A N 0.002 122.837 122.820 0.024 0.000 1.902 145 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 145 A C 2.535 180.124 177.584 0.009 0.000 1.181 145 A CA 1.790 53.837 52.037 0.018 0.000 0.623 145 A CB -0.700 18.313 19.000 0.022 0.000 0.818 145 A HN 0.419 nan 8.150 nan 0.000 0.443 146 A N -0.019 122.805 122.820 0.008 0.000 1.877 146 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 146 A C 1.898 179.483 177.584 0.002 0.000 1.186 146 A CA 1.634 53.672 52.037 0.002 0.000 0.620 146 A CB -0.569 18.432 19.000 0.001 0.000 0.822 146 A HN 0.638 nan 8.150 nan 0.000 0.443 147 E N 0.182 120.384 120.200 0.004 0.000 2.268 147 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 147 E C 1.870 178.471 176.600 0.002 0.000 0.995 147 E CA 1.170 57.571 56.400 0.002 0.000 0.836 147 E CB -0.133 29.569 29.700 0.003 0.000 0.763 147 E HN 0.752 nan 8.360 nan 0.000 0.491 148 S N -0.916 114.786 115.700 0.003 0.000 2.556 148 S HA 0.250 4.719 4.470 -0.001 0.000 0.216 148 S C 1.506 176.107 174.600 0.001 0.000 0.970 148 S CA 0.205 58.407 58.200 0.002 0.000 0.912 148 S CB 0.659 63.861 63.200 0.004 0.000 0.790 148 S HN 0.323 nan 8.310 nan 0.000 0.504 149 G N 1.651 110.451 108.800 0.000 0.000 2.162 149 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 149 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 149 G C -0.087 174.812 174.900 -0.002 0.000 0.976 149 G CA 0.171 45.270 45.100 -0.001 0.000 0.655 149 G HN 0.604 nan 8.290 nan 0.000 0.533 150 D N 1.008 121.409 120.400 0.000 0.000 2.600 150 D HA 0.576 5.215 4.640 -0.001 0.000 0.226 150 D C 1.751 178.050 176.300 -0.002 0.000 1.119 150 D CA 0.680 54.681 54.000 0.001 0.000 1.051 150 D CB 0.011 40.814 40.800 0.005 0.000 1.106 150 D HN 0.468 nan 8.370 nan 0.000 0.491 151 A N 2.340 125.157 122.820 -0.005 0.000 1.892 151 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 151 A C 2.343 179.919 177.584 -0.012 0.000 1.188 151 A CA 1.448 53.480 52.037 -0.009 0.000 0.631 151 A CB -0.527 18.467 19.000 -0.010 0.000 0.822 151 A HN 0.422 nan 8.150 nan 0.000 0.447 152 V N -0.425 119.482 119.914 -0.011 0.000 2.255 152 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 152 V C 2.755 178.840 176.094 -0.015 0.000 1.051 152 V CA 2.583 64.874 62.300 -0.014 0.000 1.018 152 V CB -1.334 30.482 31.823 -0.012 0.000 0.641 152 V HN 0.623 nan 8.190 nan 0.000 0.445 153 T N -0.657 113.893 114.554 -0.007 0.000 2.788 153 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 153 T C 1.794 176.490 174.700 -0.007 0.000 1.044 153 T CA 1.620 63.720 62.100 -0.000 0.000 1.139 153 T CB -0.406 68.472 68.868 0.017 0.000 0.867 153 T HN 0.550 nan 8.240 nan 0.000 0.454 154 D N 1.096 121.491 120.400 -0.009 0.000 2.092 154 D HA -0.081 4.559 4.640 -0.001 0.000 0.193 154 D C 2.432 178.711 176.300 -0.035 0.000 0.994 154 D CA 1.637 55.629 54.000 -0.015 0.000 0.828 154 D CB -0.743 40.050 40.800 -0.012 0.000 0.963 154 D HN 0.426 nan 8.370 nan 0.000 0.450 155 G N 0.697 109.476 108.800 -0.036 0.000 2.418 155 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 155 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 155 G C 2.078 176.938 174.900 -0.068 0.000 1.158 155 G CA 0.737 45.809 45.100 -0.047 0.000 0.771 155 G HN 0.380 nan 8.290 nan 0.000 0.545 156 I N 0.122 120.653 120.570 -0.066 0.000 2.142 156 I HA -0.156 4.014 4.170 -0.001 0.000 0.240 156 I C 2.569 178.595 176.117 -0.151 0.000 1.078 156 I CA 0.782 62.028 61.300 -0.090 0.000 1.343 156 I CB -0.176 37.785 38.000 -0.065 0.000 1.046 156 I HN 0.088 nan 8.210 nan 0.000 0.405 157 I N 0.433 120.917 120.570 -0.143 0.000 2.252 157 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 157 I C 2.544 178.515 176.117 -0.244 0.000 1.102 157 I CA 1.706 62.863 61.300 -0.239 0.000 1.385 157 I CB -0.757 37.181 38.000 -0.104 0.000 1.064 157 I HN 0.157 nan 8.210 nan 0.000 0.414 158 T N 0.078 114.547 114.554 -0.143 0.000 2.720 158 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 158 T C 1.570 176.185 174.700 -0.141 0.000 1.037 158 T CA 1.630 63.658 62.100 -0.120 0.000 1.144 158 T CB -0.329 68.493 68.868 -0.077 0.000 0.864 158 T HN 0.293 nan 8.240 nan 0.000 0.444 159 D N 0.917 121.232 120.400 -0.142 0.000 2.123 159 D HA -0.019 4.620 4.640 -0.001 0.000 0.196 159 D C 2.045 178.237 176.300 -0.181 0.000 0.992 159 D CA 0.791 54.710 54.000 -0.134 0.000 0.833 159 D CB -0.343 40.389 40.800 -0.114 0.000 0.954 159 D HN 0.374 nan 8.370 nan 0.000 0.455 160 I N 0.167 120.573 120.570 -0.273 0.000 2.252 160 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 160 I C 2.134 178.041 176.117 -0.350 0.000 1.102 160 I CA 0.324 61.399 61.300 -0.376 0.000 1.385 160 I CB -0.033 37.569 38.000 -0.663 0.000 1.064 160 I HN 0.011 nan 8.210 nan 0.000 0.414 161 L N 0.795 121.829 121.223 -0.316 0.000 2.083 161 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 161 L C 2.587 179.378 176.870 -0.131 0.000 1.083 161 L CA 1.699 56.424 54.840 -0.191 0.000 0.752 161 L CB -1.060 40.921 42.059 -0.131 0.000 0.899 161 L HN 0.187 nan 8.230 nan 0.000 0.433 162 R N -0.873 119.552 120.500 -0.125 0.000 2.073 162 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 162 R C 2.250 178.501 176.300 -0.082 0.000 1.134 162 R CA 2.018 58.066 56.100 -0.088 0.000 0.952 162 R CB -0.261 29.992 30.300 -0.078 0.000 0.850 162 R HN 0.562 nan 8.270 nan 0.000 0.433 163 T N -1.033 113.453 114.554 -0.113 0.000 2.867 163 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 163 T C 2.048 176.655 174.700 -0.155 0.000 1.057 163 T CA 0.933 62.969 62.100 -0.107 0.000 1.136 163 T CB -0.240 68.555 68.868 -0.120 0.000 0.874 163 T HN 0.202 nan 8.240 nan 0.000 0.466 164 L N 0.865 121.962 121.223 -0.211 0.000 2.056 164 L HA 0.114 4.453 4.340 -0.001 0.000 0.207 164 L C 3.189 179.996 176.870 -0.106 0.000 1.078 164 L CA 1.401 56.078 54.840 -0.272 0.000 0.749 164 L CB -1.050 40.884 42.059 -0.209 0.000 0.901 164 L HN 0.501 nan 8.230 nan 0.000 0.433 165 G N -0.195 108.580 108.800 -0.042 0.000 2.440 165 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 165 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 165 G C 1.673 176.641 174.900 0.114 0.000 1.154 165 G CA 0.945 46.064 45.100 0.032 0.000 0.767 165 G HN 0.282 nan 8.290 nan 0.000 0.552 166 K N 0.463 120.924 120.400 0.101 0.000 2.025 166 K HA 0.083 4.403 4.320 -0.001 0.000 0.207 166 K C 2.818 179.579 176.600 0.268 0.000 1.049 166 K CA 1.220 57.645 56.287 0.230 0.000 0.933 166 K CB -0.306 32.289 32.500 0.157 0.000 0.714 166 K HN 0.202 nan 8.250 nan 0.000 0.438 167 A N 1.270 124.171 122.820 0.135 0.000 1.902 167 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 167 A C 2.083 179.787 177.584 0.200 0.000 1.181 167 A CA 1.396 53.530 52.037 0.162 0.000 0.623 167 A CB -0.563 18.432 19.000 -0.009 0.000 0.818 167 A HN 0.345 nan 8.150 nan 0.000 0.443 168 I N -2.166 118.519 120.570 0.192 0.000 2.226 168 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 168 I C 2.429 178.656 176.117 0.183 0.000 1.100 168 I CA 1.726 63.147 61.300 0.202 0.000 1.374 168 I CB -0.346 37.760 38.000 0.177 0.000 1.057 168 I HN 0.760 nan 8.210 nan 0.000 0.413 169 W N 1.618 122.951 121.300 0.056 0.000 2.355 169 W HA -0.213 4.446 4.660 -0.000 0.000 0.309 169 W C 2.356 178.904 176.519 0.049 0.000 1.206 169 W CA 1.454 58.824 57.345 0.041 0.000 1.284 169 W CB -0.356 29.119 29.460 0.026 0.000 1.145 169 W HN -0.024 nan 8.180 nan 0.000 0.502 170 M N 0.128 119.502 119.600 -0.375 0.000 2.117 170 M HA -0.218 4.262 4.480 -0.001 0.000 0.262 170 M C 2.239 178.343 176.300 -0.326 0.000 1.065 170 M CA 1.748 56.673 55.300 -0.625 0.000 1.114 170 M CB -0.923 31.494 32.600 -0.304 0.000 1.361 170 M HN 0.085 nan 8.290 nan 0.000 0.408 171 L N -0.468 120.693 121.223 -0.103 0.000 2.042 171 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 171 L C 2.672 179.485 176.870 -0.095 0.000 1.076 171 L CA 1.378 56.186 54.840 -0.054 0.000 0.749 171 L CB -1.196 40.874 42.059 0.018 0.000 0.893 171 L HN 0.407 nan 8.230 nan 0.000 0.432 172 G N -0.614 108.132 108.800 -0.091 0.000 2.418 172 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 172 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 172 G C 1.745 176.577 174.900 -0.112 0.000 1.158 172 G CA 0.783 45.846 45.100 -0.063 0.000 0.771 172 G HN 0.477 nan 8.290 nan 0.000 0.545 173 A N 0.460 123.133 122.820 -0.244 0.000 1.930 173 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 173 A C 2.593 180.076 177.584 -0.170 0.000 1.175 173 A CA 2.535 54.429 52.037 -0.238 0.000 0.627 173 A CB -0.912 17.812 19.000 -0.459 0.000 0.815 173 A HN 0.531 nan 8.150 nan 0.000 0.443 174 T N -2.134 112.315 114.554 -0.176 0.000 3.023 174 T HA 0.112 4.461 4.350 -0.001 0.000 0.266 174 T C 1.581 176.227 174.700 -0.090 0.000 1.093 174 T CA 1.149 63.174 62.100 -0.124 0.000 1.129 174 T CB -0.309 68.486 68.868 -0.121 0.000 0.899 174 T HN 0.288 nan 8.240 nan 0.000 0.491 175 L N -0.073 121.099 121.223 -0.084 0.000 2.477 175 L HA 0.344 4.683 4.340 -0.001 0.000 0.220 175 L C 1.395 178.236 176.870 -0.048 0.000 1.106 175 L CA -0.129 54.672 54.840 -0.065 0.000 0.851 175 L CB -0.149 41.872 42.059 -0.062 0.000 0.994 175 L HN 0.188 nan 8.230 nan 0.000 0.462 176 K N 1.670 122.043 120.400 -0.046 0.000 2.484 176 K HA 0.253 4.572 4.320 -0.001 0.000 0.280 176 K C -0.036 176.549 176.600 -0.024 0.000 1.013 176 K CA -0.007 56.264 56.287 -0.027 0.000 1.029 176 K CB 0.777 33.265 32.500 -0.020 0.000 0.902 176 K HN 0.074 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.811 122.820 -0.016 0.000 2.254 177 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 177 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 177 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486