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_F 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 -0.002 0.000 0.800 27 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 28 D N 1.433 121.833 120.400 -0.001 0.000 2.422 28 D HA 0.415 5.055 4.640 -0.000 0.000 0.227 28 D C 1.286 177.586 176.300 -0.001 0.000 1.190 28 D CA 0.171 54.171 54.000 -0.001 0.000 0.905 28 D CB 1.212 42.012 40.800 -0.000 0.000 1.034 28 D HN 0.340 nan 8.370 nan 0.000 0.507 29 A N 4.893 127.712 122.820 -0.001 0.000 1.902 29 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 29 A C 2.135 179.718 177.584 -0.002 0.000 1.181 29 A CA 1.123 53.159 52.037 -0.002 0.000 0.623 29 A CB -0.143 18.855 19.000 -0.002 0.000 0.818 29 A HN 0.587 nan 8.150 nan 0.000 0.443 30 R N -0.507 119.992 120.500 -0.002 0.000 2.083 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 30 R C 2.497 178.796 176.300 -0.002 0.000 1.137 30 R CA 1.420 57.519 56.100 -0.002 0.000 0.951 30 R CB -0.510 29.789 30.300 -0.001 0.000 0.851 30 R HN 0.520 nan 8.270 nan 0.000 0.434 31 A N 1.130 123.950 122.820 -0.001 0.000 1.898 31 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 31 A C 2.182 179.766 177.584 0.001 0.000 1.181 31 A CA 1.156 53.194 52.037 0.001 0.000 0.620 31 A CB -0.476 18.525 19.000 0.002 0.000 0.819 31 A HN 0.187 nan 8.150 nan 0.000 0.442 32 I N -0.178 120.392 120.570 0.000 0.000 2.286 32 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 32 I C 2.937 179.053 176.117 -0.002 0.000 1.115 32 I CA 1.081 62.381 61.300 0.000 0.000 1.392 32 I CB -0.344 37.656 38.000 -0.001 0.000 1.065 32 I HN 0.374 nan 8.210 nan 0.000 0.418 33 A N 0.714 123.532 122.820 -0.004 0.000 1.898 33 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 33 A C 2.549 180.128 177.584 -0.010 0.000 1.181 33 A CA 1.699 53.732 52.037 -0.006 0.000 0.620 33 A CB -0.728 18.269 19.000 -0.006 0.000 0.819 33 A HN 0.421 nan 8.150 nan 0.000 0.442 34 A N -0.127 122.688 122.820 -0.008 0.000 1.930 34 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 34 A C 2.110 179.684 177.584 -0.016 0.000 1.175 34 A CA 1.447 53.477 52.037 -0.012 0.000 0.627 34 A CB -0.557 18.438 19.000 -0.007 0.000 0.815 34 A HN 0.488 nan 8.150 nan 0.000 0.443 35 I N -0.762 119.804 120.570 -0.006 0.000 2.252 35 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 35 I C 2.445 178.556 176.117 -0.010 0.000 1.102 35 I CA 1.007 62.308 61.300 0.002 0.000 1.385 35 I CB -0.409 37.600 38.000 0.015 0.000 1.064 35 I HN 0.367 nan 8.210 nan 0.000 0.414 36 C N 0.402 119.695 119.300 -0.011 0.000 2.425 36 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 36 C C 2.772 177.741 174.990 -0.036 0.000 1.280 36 C CA 0.896 59.905 59.018 -0.015 0.000 1.744 36 C CB -0.857 26.877 27.740 -0.010 0.000 1.989 36 C HN 0.478 nan 8.230 nan 0.000 0.491 37 E N 0.552 120.727 120.200 -0.042 0.000 2.077 37 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 37 E C 2.358 178.889 176.600 -0.115 0.000 0.989 37 E CA 1.359 57.725 56.400 -0.056 0.000 0.800 37 E CB -0.292 29.383 29.700 -0.043 0.000 0.746 37 E HN 0.516 nan 8.360 nan 0.000 0.452 38 Q N -0.394 119.316 119.800 -0.150 0.000 2.050 38 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 38 Q C 2.189 177.858 176.000 -0.552 0.000 0.980 38 Q CA 0.871 56.475 55.803 -0.331 0.000 0.840 38 Q CB -0.416 28.198 28.738 -0.207 0.000 0.898 38 Q HN 0.269 nan 8.270 nan 0.000 0.424 39 L N 0.681 121.773 121.223 -0.219 0.000 2.042 39 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 39 L C 2.497 179.336 176.870 -0.050 0.000 1.076 39 L CA 1.651 56.466 54.840 -0.041 0.000 0.749 39 L CB -0.734 41.351 42.059 0.043 0.000 0.893 39 L HN 0.156 nan 8.230 nan 0.000 0.432 40 R N -1.061 119.400 120.500 -0.064 0.000 2.091 40 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 40 R C 2.349 178.645 176.300 -0.007 0.000 1.136 40 R CA 1.718 57.811 56.100 -0.013 0.000 0.959 40 R CB -0.178 30.116 30.300 -0.010 0.000 0.856 40 R HN 0.477 nan 8.270 nan 0.000 0.437 41 Q N -0.847 118.893 119.800 -0.099 0.000 2.119 41 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 41 Q C 1.661 177.652 176.000 -0.015 0.000 0.972 41 Q CA 1.267 57.029 55.803 -0.070 0.000 0.847 41 Q CB 0.091 28.747 28.738 -0.136 0.000 0.903 41 Q HN 0.520 nan 8.270 nan 0.000 0.433 42 H N -0.456 118.602 119.070 -0.020 0.000 2.352 42 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 42 H C 2.256 177.616 175.328 0.054 0.000 1.097 42 H CA 1.543 57.572 56.048 -0.032 0.000 1.311 42 H CB -0.523 29.290 29.762 0.084 0.000 1.377 42 H HN 0.118 nan 8.280 nan 0.000 0.504 43 V N 1.190 121.197 119.914 0.156 0.000 2.332 43 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 43 V C 2.788 178.870 176.094 -0.020 0.000 1.055 43 V CA 1.665 63.997 62.300 0.054 0.000 1.038 43 V CB -1.110 30.674 31.823 -0.066 0.000 0.651 43 V HN 0.500 nan 8.190 nan 0.000 0.450 44 A N -0.140 122.671 122.820 -0.016 0.000 1.877 44 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 44 A C 2.021 179.574 177.584 -0.051 0.000 1.186 44 A CA 2.050 54.041 52.037 -0.077 0.000 0.620 44 A CB -0.636 18.471 19.000 0.177 0.000 0.822 44 A HN 0.541 nan 8.150 nan 0.000 0.443 45 D N -0.308 120.129 120.400 0.061 0.000 2.117 45 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 45 D C 1.822 178.180 176.300 0.097 0.000 0.982 45 D CA 0.829 54.891 54.000 0.102 0.000 0.828 45 D CB -0.299 40.609 40.800 0.182 0.000 0.967 45 D HN 0.225 nan 8.370 nan 0.000 0.464 46 L N 0.958 122.263 121.223 0.137 0.000 2.017 46 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 46 L C 2.537 179.414 176.870 0.011 0.000 1.073 46 L CA 1.636 56.581 54.840 0.175 0.000 0.745 46 L CB -1.483 40.774 42.059 0.330 0.000 0.894 46 L HN 0.059 nan 8.230 nan 0.000 0.432 47 G N -1.217 107.496 108.800 -0.146 0.000 2.446 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 47 G C 1.705 176.518 174.900 -0.144 0.000 1.168 47 G CA 1.124 45.962 45.100 -0.437 0.000 0.771 47 G HN 0.291 nan 8.290 nan 0.000 0.551 48 V N 0.657 120.533 119.914 -0.063 0.000 2.358 48 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 48 V C 2.737 178.838 176.094 0.012 0.000 1.047 48 V CA 1.282 63.586 62.300 0.007 0.000 1.035 48 V CB -0.339 31.499 31.823 0.026 0.000 0.658 48 V HN 0.345 nan 8.190 nan 0.000 0.452 49 L N -1.187 120.065 121.223 0.048 0.000 2.046 49 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 49 L C 2.485 179.404 176.870 0.081 0.000 1.077 49 L CA 2.050 56.938 54.840 0.080 0.000 0.747 49 L CB -0.444 41.715 42.059 0.167 0.000 0.896 49 L HN 0.461 nan 8.230 nan 0.000 0.432 50 Y N 0.728 120.995 120.300 -0.054 0.000 2.114 50 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 50 Y C 2.323 178.179 175.900 -0.074 0.000 1.165 50 Y CA 2.072 60.131 58.100 -0.069 0.000 1.148 50 Y CB -0.257 38.067 38.460 -0.226 0.000 0.972 50 Y HN 0.105 nan 8.280 nan 0.000 0.504 51 I N -0.262 120.222 120.570 -0.144 0.000 2.500 51 I HA -0.218 3.951 4.170 -0.000 0.000 0.252 51 I C 2.492 178.450 176.117 -0.266 0.000 1.142 51 I CA 1.144 62.274 61.300 -0.284 0.000 1.451 51 I CB -0.354 37.564 38.000 -0.137 0.000 1.093 51 I HN 0.131 nan 8.210 nan 0.000 0.430 52 K N 1.344 121.623 120.400 -0.201 0.000 2.057 52 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 52 K C 2.122 178.453 176.600 -0.448 0.000 1.049 52 K CA 1.341 57.444 56.287 -0.308 0.000 0.931 52 K CB -0.029 32.354 32.500 -0.195 0.000 0.714 52 K HN 0.248 nan 8.250 nan 0.000 0.440 53 L N -0.194 120.890 121.223 -0.231 0.000 2.131 53 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 53 L C 2.134 178.826 176.870 -0.297 0.000 1.092 53 L CA 1.212 55.982 54.840 -0.117 0.000 0.759 53 L CB -0.434 41.658 42.059 0.055 0.000 0.903 53 L HN 0.289 nan 8.230 nan 0.000 0.435 54 H N -0.952 117.705 119.070 -0.688 0.000 2.389 54 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 54 H C 2.221 176.889 175.328 -1.101 0.000 1.081 54 H CA 1.361 56.698 56.048 -1.184 0.000 1.345 54 H CB -0.090 28.646 29.762 -1.711 0.000 1.393 54 H HN 0.232 nan 8.280 nan 0.000 0.520 55 N N 0.270 118.648 118.700 -0.536 0.000 2.036 55 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 55 N C 1.385 176.854 175.510 -0.069 0.000 1.037 55 N CA 1.621 54.560 53.050 -0.185 0.000 0.855 55 N CB -0.318 38.037 38.487 -0.220 0.000 1.033 55 N HN 0.298 nan 8.380 nan 0.000 0.423 56 Y N 0.414 120.719 120.300 0.008 0.000 2.181 56 Y HA -0.122 4.429 4.550 0.000 0.000 0.288 56 Y C 2.600 178.530 175.900 0.050 0.000 1.146 56 Y CA 1.252 59.385 58.100 0.055 0.000 1.164 56 Y CB -1.420 37.046 38.460 0.010 0.000 0.982 56 Y HN 0.372 nan 8.280 nan 0.000 0.515 57 H N -0.929 118.108 119.070 -0.055 0.000 2.353 57 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 57 H C 1.569 176.996 175.328 0.165 0.000 1.103 57 H CA 2.486 58.452 56.048 -0.137 0.000 1.293 57 H CB -0.302 29.186 29.762 -0.457 0.000 1.372 57 H HN 0.227 nan 8.280 nan 0.000 0.501 58 W N -0.552 120.776 121.300 0.047 0.000 2.539 58 W HA 0.067 4.727 4.660 0.001 0.000 0.281 58 W C 1.559 178.022 176.519 -0.095 0.000 1.220 58 W CA 0.947 58.225 57.345 -0.112 0.000 1.332 58 W CB -0.771 28.448 29.460 -0.402 0.000 1.095 58 W HN 0.493 nan 8.180 nan 0.000 0.571 59 H N -0.329 119.025 119.070 0.474 0.000 2.586 59 H HA 0.153 4.709 4.556 -0.000 0.000 0.273 59 H C 1.074 176.632 175.328 0.385 0.000 0.997 59 H CA -0.246 56.025 56.048 0.373 0.000 1.177 59 H CB 0.142 30.092 29.762 0.314 0.000 1.471 59 H HN -0.083 nan 8.280 nan 0.000 0.538 60 I N -0.673 120.179 120.570 0.470 0.000 3.004 60 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 60 I C -0.437 175.967 176.117 0.479 0.000 1.144 60 I CA -0.811 60.708 61.300 0.364 0.000 1.353 60 I CB 0.422 38.562 38.000 0.233 0.000 1.417 60 I HN 0.007 nan 8.210 nan 0.000 0.602 61 Y N 1.213 121.658 120.300 0.242 0.000 2.581 61 Y HA 0.893 5.443 4.550 0.000 0.000 0.337 61 Y C -0.438 175.543 175.900 0.134 0.000 1.108 61 Y CA -0.630 57.562 58.100 0.152 0.000 1.033 61 Y CB 1.202 39.685 38.460 0.038 0.000 1.318 61 Y HN 1.159 nan 8.280 nan 0.000 0.459 62 G N 1.593 110.511 108.800 0.197 0.000 2.339 62 G HA2 0.060 4.020 3.960 -0.000 0.000 0.381 62 G HA3 0.060 4.020 3.960 -0.000 0.000 0.381 62 G C -0.673 174.299 174.900 0.120 0.000 1.400 62 G CA -0.439 44.713 45.100 0.087 0.000 1.002 62 G HN 0.862 nan 8.290 nan 0.000 0.633 63 I N 0.319 120.933 120.570 0.073 0.000 2.423 63 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 63 I C 2.081 178.242 176.117 0.072 0.000 1.151 63 I CA 1.821 63.161 61.300 0.066 0.000 1.421 63 I CB -0.481 37.541 38.000 0.036 0.000 1.079 63 I HN 0.678 nan 8.210 nan 0.000 0.431 64 E N -0.506 119.726 120.200 0.052 0.000 2.476 64 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 64 E C 1.467 178.088 176.600 0.035 0.000 1.064 64 E CA -0.167 56.247 56.400 0.023 0.000 0.866 64 E CB -0.530 29.156 29.700 -0.023 0.000 0.952 64 E HN 0.321 nan 8.360 nan 0.000 0.492 65 F N 2.378 122.315 119.950 -0.021 0.000 2.037 65 F HA -0.426 4.101 4.527 -0.000 0.000 0.296 65 F C 2.137 177.940 175.800 0.004 0.000 1.132 65 F CA 2.287 60.280 58.000 -0.012 0.000 1.211 65 F CB -0.150 38.839 39.000 -0.017 0.000 0.951 65 F HN -0.043 nan 8.300 nan 0.000 0.503 66 K N -0.571 119.784 120.400 -0.075 0.000 2.059 66 K HA -0.309 4.011 4.320 -0.000 0.000 0.212 66 K C 2.063 178.566 176.600 -0.160 0.000 1.050 66 K CA 2.137 58.339 56.287 -0.141 0.000 0.927 66 K CB -0.235 32.287 32.500 0.037 0.000 0.714 66 K HN 0.362 nan 8.250 nan 0.000 0.447 67 Q N 0.018 119.748 119.800 -0.117 0.000 2.050 67 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 67 Q C 2.091 177.985 176.000 -0.176 0.000 0.980 67 Q CA 1.568 57.298 55.803 -0.121 0.000 0.840 67 Q CB -0.195 28.488 28.738 -0.090 0.000 0.898 67 Q HN 0.142 nan 8.270 nan 0.000 0.424 68 V N -0.023 119.773 119.914 -0.197 0.000 2.427 68 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 68 V C 2.101 178.047 176.094 -0.247 0.000 1.051 68 V CA 1.981 64.154 62.300 -0.211 0.000 1.048 68 V CB -0.652 31.071 31.823 -0.167 0.000 0.666 68 V HN 0.448 nan 8.190 nan 0.000 0.456 69 H N 0.937 119.709 119.070 -0.496 0.000 2.319 69 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 69 H C 2.276 177.484 175.328 -0.199 0.000 1.097 69 H CA 2.456 58.180 56.048 -0.539 0.000 1.285 69 H CB 0.010 29.152 29.762 -1.033 0.000 1.368 69 H HN 0.520 nan 8.280 nan 0.000 0.495 70 E N -0.618 119.453 120.200 -0.214 0.000 2.107 70 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 70 E C 2.181 178.582 176.600 -0.332 0.000 0.982 70 E CA 0.834 57.097 56.400 -0.229 0.000 0.809 70 E CB -0.088 29.527 29.700 -0.140 0.000 0.756 70 E HN 0.355 nan 8.360 nan 0.000 0.459 71 L N 0.807 121.820 121.223 -0.350 0.000 2.012 71 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 71 L C 1.927 178.372 176.870 -0.708 0.000 1.073 71 L CA 1.480 56.005 54.840 -0.526 0.000 0.748 71 L CB -0.365 41.399 42.059 -0.492 0.000 0.891 71 L HN 0.122 nan 8.230 nan 0.000 0.431 72 L N 0.003 120.948 121.223 -0.464 0.000 2.079 72 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 72 L C 2.624 179.160 176.870 -0.556 0.000 1.081 72 L CA 2.012 56.668 54.840 -0.307 0.000 0.752 72 L CB -1.386 40.624 42.059 -0.082 0.000 0.896 72 L HN 0.580 nan 8.230 nan 0.000 0.433 73 E N -0.327 119.371 120.200 -0.836 0.000 2.072 73 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 73 E C 1.953 177.931 176.600 -1.037 0.000 0.985 73 E CA 1.129 56.601 56.400 -1.547 0.000 0.801 73 E CB 0.037 29.098 29.700 -1.065 0.000 0.750 73 E HN 0.524 nan 8.360 nan 0.000 0.452 74 E N -0.530 119.324 120.200 -0.576 0.000 2.097 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 74 E C 1.988 178.518 176.600 -0.116 0.000 1.000 74 E CA 1.377 57.587 56.400 -0.317 0.000 0.804 74 E CB -0.175 29.359 29.700 -0.276 0.000 0.740 74 E HN 0.379 nan 8.360 nan 0.000 0.454 75 Y N -0.120 120.073 120.300 -0.178 0.000 2.097 75 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 75 Y C 2.390 178.331 175.900 0.068 0.000 1.152 75 Y CA 1.275 59.386 58.100 0.019 0.000 1.136 75 Y CB -1.337 37.211 38.460 0.146 0.000 0.975 75 Y HN 0.311 nan 8.280 nan 0.000 0.498 76 Y N -1.710 118.654 120.300 0.107 0.000 2.421 76 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 76 Y C 2.093 178.118 175.900 0.208 0.000 1.136 76 Y CA 0.193 58.343 58.100 0.084 0.000 1.255 76 Y CB -1.552 36.730 38.460 -0.298 0.000 0.991 76 Y HN -0.117 nan 8.280 nan 0.000 0.552 77 V N -0.006 120.024 119.914 0.193 0.000 2.379 77 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 77 V C 2.730 178.920 176.094 0.159 0.000 1.044 77 V CA 2.020 64.440 62.300 0.199 0.000 1.036 77 V CB -0.752 31.076 31.823 0.009 0.000 0.664 77 V HN 0.597 nan 8.190 nan 0.000 0.453 78 S N -0.488 115.286 115.700 0.122 0.000 2.368 78 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 78 S C 2.004 176.668 174.600 0.108 0.000 1.029 78 S CA 1.767 60.021 58.200 0.090 0.000 0.988 78 S CB -0.120 63.126 63.200 0.076 0.000 0.838 78 S HN 0.300 nan 8.310 nan 0.000 0.462 79 V N 0.951 120.976 119.914 0.185 0.000 2.343 79 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 79 V C 2.746 178.948 176.094 0.180 0.000 1.051 79 V CA 2.282 64.702 62.300 0.201 0.000 1.036 79 V CB -1.120 30.882 31.823 0.298 0.000 0.654 79 V HN 0.588 nan 8.190 nan 0.000 0.451 80 T N -1.209 113.443 114.554 0.163 0.000 2.962 80 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 80 T C 1.832 176.606 174.700 0.124 0.000 1.088 80 T CA 1.593 63.686 62.100 -0.012 0.000 1.127 80 T CB -0.076 68.648 68.868 -0.240 0.000 0.883 80 T HN 0.661 nan 8.240 nan 0.000 0.493 81 E N 0.056 120.322 120.200 0.111 0.000 2.046 81 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 81 E C 2.359 179.003 176.600 0.074 0.000 0.982 81 E CA 0.929 57.376 56.400 0.080 0.000 0.800 81 E CB -0.231 29.498 29.700 0.049 0.000 0.756 81 E HN 0.512 nan 8.360 nan 0.000 0.449 82 A N 0.747 123.610 122.820 0.072 0.000 1.902 82 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 82 A C 1.993 179.647 177.584 0.118 0.000 1.181 82 A CA 1.259 53.320 52.037 0.040 0.000 0.623 82 A CB -0.926 18.076 19.000 0.003 0.000 0.818 82 A HN 0.517 nan 8.150 nan 0.000 0.443 83 F N 1.194 121.145 119.950 0.001 0.000 2.065 83 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 83 F C 1.843 177.636 175.800 -0.012 0.000 1.112 83 F CA 2.480 60.472 58.000 -0.012 0.000 1.212 83 F CB -0.518 38.435 39.000 -0.078 0.000 0.975 83 F HN 0.354 nan 8.300 nan 0.000 0.476 84 D N -0.837 119.610 120.400 0.078 0.000 2.117 84 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 84 D C 2.382 178.640 176.300 -0.070 0.000 0.982 84 D CA 2.029 55.996 54.000 -0.056 0.000 0.828 84 D CB -0.263 40.572 40.800 0.058 0.000 0.967 84 D HN 0.462 nan 8.370 nan 0.000 0.464 85 T N -1.561 112.977 114.554 -0.028 0.000 2.821 85 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 85 T C 2.210 176.885 174.700 -0.042 0.000 1.046 85 T CA 0.761 62.840 62.100 -0.035 0.000 1.139 85 T CB -0.536 68.313 68.868 -0.032 0.000 0.871 85 T HN 0.172 nan 8.240 nan 0.000 0.454 86 I N 1.636 122.184 120.570 -0.037 0.000 2.252 86 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 86 I C 3.209 179.300 176.117 -0.044 0.000 1.102 86 I CA 1.036 62.333 61.300 -0.005 0.000 1.385 86 I CB -0.562 37.485 38.000 0.078 0.000 1.064 86 I HN 0.364 nan 8.210 nan 0.000 0.414 87 A N 0.538 123.275 122.820 -0.138 0.000 1.902 87 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 87 A C 2.159 179.684 177.584 -0.098 0.000 1.181 87 A CA 1.683 53.619 52.037 -0.170 0.000 0.623 87 A CB -0.552 18.242 19.000 -0.343 0.000 0.818 87 A HN 0.461 nan 8.150 nan 0.000 0.443 88 E N -1.100 119.050 120.200 -0.084 0.000 2.208 88 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 88 E C 2.198 178.779 176.600 -0.032 0.000 0.988 88 E CA 0.882 57.251 56.400 -0.051 0.000 0.828 88 E CB -0.088 29.587 29.700 -0.042 0.000 0.763 88 E HN 0.438 nan 8.360 nan 0.000 0.478 89 R N 1.279 121.762 120.500 -0.027 0.000 2.092 89 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 89 R C 2.060 178.354 176.300 -0.009 0.000 1.119 89 R CA 0.793 56.885 56.100 -0.013 0.000 0.970 89 R CB -0.695 29.604 30.300 -0.003 0.000 0.864 89 R HN 0.144 nan 8.270 nan 0.000 0.440 90 L N 0.323 121.539 121.223 -0.012 0.000 2.012 90 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 90 L C 1.993 178.855 176.870 -0.014 0.000 1.073 90 L CA 1.735 56.569 54.840 -0.010 0.000 0.748 90 L CB -0.596 41.453 42.059 -0.016 0.000 0.891 90 L HN 0.274 nan 8.230 nan 0.000 0.431 91 L N -1.284 119.927 121.223 -0.020 0.000 2.046 91 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 91 L C 2.573 179.435 176.870 -0.013 0.000 1.077 91 L CA 1.382 56.211 54.840 -0.018 0.000 0.747 91 L CB -0.635 41.411 42.059 -0.022 0.000 0.896 91 L HN 0.378 nan 8.230 nan 0.000 0.432 92 Q N -0.025 119.768 119.800 -0.012 0.000 2.170 92 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 92 Q C 2.078 178.074 176.000 -0.007 0.000 0.976 92 Q CA 1.119 56.916 55.803 -0.009 0.000 0.858 92 Q CB -0.117 28.615 28.738 -0.009 0.000 0.907 92 Q HN 0.525 nan 8.270 nan 0.000 0.433 93 L N -0.450 120.770 121.223 -0.006 0.000 2.650 93 L HA 0.060 4.400 4.340 -0.000 0.000 0.235 93 L C 1.077 177.944 176.870 -0.004 0.000 1.149 93 L CA 0.476 55.313 54.840 -0.004 0.000 0.887 93 L CB -0.289 41.769 42.059 -0.001 0.000 1.021 93 L HN 0.480 nan 8.230 nan 0.000 0.441 94 G N -0.494 108.303 108.800 -0.006 0.000 2.175 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 94 G C 0.309 175.206 174.900 -0.006 0.000 0.982 94 G CA 0.055 45.152 45.100 -0.005 0.000 0.641 94 G HN 0.518 nan 8.290 nan 0.000 0.527 95 A N -0.558 122.258 122.820 -0.007 0.000 2.261 95 A HA 0.851 5.171 4.320 -0.000 0.000 0.323 95 A C 0.220 177.799 177.584 -0.008 0.000 1.107 95 A CA -0.300 51.733 52.037 -0.007 0.000 0.883 95 A CB 0.733 19.729 19.000 -0.006 0.000 1.251 95 A HN 0.417 nan 8.150 nan 0.000 0.502 96 Q N -0.268 119.528 119.800 -0.007 0.000 2.274 96 Q HA 0.581 4.921 4.340 -0.000 0.000 0.260 96 Q C -0.466 175.531 176.000 -0.006 0.000 0.974 96 Q CA -0.752 55.046 55.803 -0.008 0.000 0.876 96 Q CB 2.086 30.820 28.738 -0.007 0.000 1.297 96 Q HN 0.825 nan 8.270 nan 0.000 0.446 97 A N 3.203 126.018 122.820 -0.010 0.000 2.327 97 A HA 0.524 4.844 4.320 -0.000 0.000 0.283 97 A C -2.111 175.489 177.584 0.027 0.000 1.127 97 A CA -1.349 50.686 52.037 -0.003 0.000 0.810 97 A CB -0.086 18.889 19.000 -0.042 0.000 1.066 97 A HN 0.458 nan 8.150 nan 0.000 0.492 98 P HA 0.294 nan 4.420 nan 0.000 0.267 98 P C -0.465 176.892 177.300 0.096 0.000 1.205 98 P CA 0.269 63.424 63.100 0.091 0.000 0.765 98 P CB 1.167 32.998 31.700 0.218 0.000 0.828 99 A N 2.287 125.053 122.820 -0.091 0.000 3.308 99 A HA 0.530 4.850 4.320 -0.000 0.000 0.275 99 A C -0.047 177.396 177.584 -0.235 0.000 0.950 99 A CA -0.256 51.731 52.037 -0.084 0.000 0.987 99 A CB -0.142 18.863 19.000 0.008 0.000 1.146 99 A HN 0.606 nan 8.150 nan 0.000 0.488 100 S N -1.039 114.294 115.700 -0.611 0.000 2.565 100 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 100 S C 0.556 174.770 174.600 -0.644 0.000 1.144 100 S CA -0.555 57.389 58.200 -0.426 0.000 0.849 100 S CB 0.516 63.575 63.200 -0.235 0.000 1.103 100 S HN 0.189 nan 8.310 nan 0.000 0.455 101 M N 1.678 121.128 119.600 -0.251 0.000 2.213 101 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 101 M C 2.477 178.744 176.300 -0.055 0.000 1.062 101 M CA 1.945 57.209 55.300 -0.060 0.000 1.105 101 M CB -0.823 31.802 32.600 0.041 0.000 1.385 101 M HN 0.931 nan 8.290 nan 0.000 0.417 102 A N 0.828 123.595 122.820 -0.088 0.000 1.883 102 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 102 A C 1.943 179.500 177.584 -0.046 0.000 1.186 102 A CA 1.881 53.890 52.037 -0.047 0.000 0.624 102 A CB -0.678 18.293 19.000 -0.048 0.000 0.822 102 A HN 0.549 nan 8.150 nan 0.000 0.444 103 E N -1.268 118.858 120.200 -0.124 0.000 2.072 103 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 103 E C 1.901 178.541 176.600 0.066 0.000 0.985 103 E CA 1.360 57.718 56.400 -0.070 0.000 0.801 103 E CB -0.344 29.275 29.700 -0.135 0.000 0.750 103 E HN 0.749 nan 8.360 nan 0.000 0.452 104 Y N 0.862 121.197 120.300 0.059 0.000 2.145 104 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 104 Y C 2.195 178.126 175.900 0.052 0.000 1.145 104 Y CA 0.647 58.791 58.100 0.072 0.000 1.148 104 Y CB -0.789 37.728 38.460 0.095 0.000 0.981 104 Y HN 0.029 nan 8.280 nan 0.000 0.507 105 L N -0.906 120.433 121.223 0.193 0.000 2.191 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 105 L C 2.486 179.405 176.870 0.082 0.000 1.103 105 L CA 1.051 55.958 54.840 0.112 0.000 0.769 105 L CB -0.667 41.436 42.059 0.074 0.000 0.908 105 L HN 0.197 nan 8.230 nan 0.000 0.438 106 A N -0.441 122.426 122.820 0.077 0.000 2.021 106 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 106 A C 2.111 179.734 177.584 0.064 0.000 1.163 106 A CA 0.866 52.936 52.037 0.055 0.000 0.676 106 A CB -0.160 18.862 19.000 0.037 0.000 0.818 106 A HN 0.373 nan 8.150 nan 0.000 0.453 107 L N -1.171 120.110 121.223 0.097 0.000 2.408 107 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 107 L C 1.376 178.301 176.870 0.092 0.000 1.081 107 L CA 0.127 55.022 54.840 0.091 0.000 0.840 107 L CB -0.061 42.067 42.059 0.115 0.000 1.002 107 L HN 0.283 nan 8.230 nan 0.000 0.468 108 S N 0.315 116.079 115.700 0.107 0.000 2.549 108 S HA 0.184 4.654 4.470 -0.000 0.000 0.286 108 S C 1.113 175.744 174.600 0.052 0.000 1.314 108 S CA 0.073 58.326 58.200 0.088 0.000 1.062 108 S CB 1.242 64.491 63.200 0.081 0.000 0.865 108 S HN 0.318 nan 8.310 nan 0.000 0.498 109 G N 4.058 112.893 108.800 0.058 0.000 3.233 109 G HA2 0.283 4.243 3.960 -0.000 0.000 0.234 109 G HA3 0.283 4.243 3.960 -0.000 0.000 0.234 109 G C 0.115 174.820 174.900 -0.326 0.000 1.137 109 G CA -0.254 44.824 45.100 -0.037 0.000 0.763 109 G HN 0.678 nan 8.290 nan 0.000 0.549 110 I N 1.768 122.209 120.570 -0.214 0.000 2.354 110 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 110 I C 0.446 176.496 176.117 -0.112 0.000 0.989 110 I CA -0.924 60.234 61.300 -0.238 0.000 1.188 110 I CB 1.909 39.835 38.000 -0.123 0.000 1.342 110 I HN 0.025 nan 8.210 nan 0.000 0.457 111 A N 6.484 129.238 122.820 -0.109 0.000 2.388 111 A HA 0.303 4.623 4.320 -0.000 0.000 0.257 111 A C 0.151 177.717 177.584 -0.030 0.000 1.095 111 A CA -0.382 51.624 52.037 -0.052 0.000 0.791 111 A CB 0.234 19.207 19.000 -0.044 0.000 1.029 111 A HN 0.737 nan 8.150 nan 0.000 0.489 112 E N 0.621 120.812 120.200 -0.015 0.000 2.373 112 E HA 0.173 4.523 4.350 -0.000 0.000 0.263 112 E C -0.553 176.040 176.600 -0.012 0.000 1.073 112 E CA -0.347 56.043 56.400 -0.017 0.000 0.894 112 E CB 0.756 30.455 29.700 -0.003 0.000 1.008 112 E HN 0.628 nan 8.360 nan 0.000 0.420 113 E N 1.135 121.312 120.200 -0.038 0.000 2.180 113 E HA 0.010 4.360 4.350 -0.000 0.000 0.283 113 E C 0.427 177.034 176.600 0.012 0.000 1.061 113 E CA 0.024 56.417 56.400 -0.012 0.000 0.861 113 E CB 0.657 30.286 29.700 -0.118 0.000 1.056 113 E HN 0.521 nan 8.360 nan 0.000 0.407 114 T N 0.576 115.149 114.554 0.032 0.000 3.051 114 T HA 0.012 4.362 4.350 -0.000 0.000 0.255 114 T C 0.550 175.267 174.700 0.029 0.000 1.085 114 T CA 0.170 62.287 62.100 0.028 0.000 1.109 114 T CB -0.237 68.644 68.868 0.022 0.000 0.921 114 T HN 0.536 nan 8.240 nan 0.000 0.488 115 E N 1.058 121.287 120.200 0.048 0.000 2.283 115 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 115 E C -0.869 175.753 176.600 0.037 0.000 1.045 115 E CA -1.034 55.390 56.400 0.040 0.000 0.884 115 E CB 1.316 31.054 29.700 0.064 0.000 1.106 115 E HN 0.227 nan 8.360 nan 0.000 0.408 116 K N 0.553 120.923 120.400 -0.051 0.000 2.352 116 K HA 0.250 4.570 4.320 -0.000 0.000 0.240 116 K C -1.088 175.498 176.600 -0.023 0.000 1.017 116 K CA -1.020 55.130 56.287 -0.228 0.000 0.851 116 K CB 1.535 33.637 32.500 -0.662 0.000 1.261 116 K HN 0.783 nan 8.250 nan 0.000 0.451 117 E N 1.462 121.724 120.200 0.104 0.000 5.642 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.186 117 E C -1.717 175.079 176.600 0.327 0.000 1.588 117 E CA 0.058 56.598 56.400 0.233 0.000 1.263 117 E CB -0.449 29.292 29.700 0.068 0.000 1.005 117 E HN 0.527 nan 8.360 nan 0.000 0.322 118 I N 3.303 124.126 120.570 0.423 0.000 2.769 118 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 118 I C 0.146 176.272 176.117 0.015 0.000 1.128 118 I CA -0.653 60.805 61.300 0.263 0.000 1.031 118 I CB 2.088 40.227 38.000 0.232 0.000 1.235 118 I HN 0.352 nan 8.210 nan 0.000 0.423 119 T N 6.245 120.715 114.554 -0.140 0.000 2.903 119 T HA 0.220 4.570 4.350 -0.000 0.000 0.314 119 T C 1.488 176.028 174.700 -0.266 0.000 1.078 119 T CA 0.119 61.984 62.100 -0.392 0.000 1.114 119 T CB 0.810 69.552 68.868 -0.210 0.000 0.987 119 T HN 0.429 nan 8.240 nan 0.000 0.548 120 I N 2.244 122.647 120.570 -0.279 0.000 2.179 120 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 120 I C 2.587 178.605 176.117 -0.165 0.000 1.088 120 I CA 1.281 62.475 61.300 -0.176 0.000 1.357 120 I CB -0.423 37.496 38.000 -0.135 0.000 1.051 120 I HN 0.606 nan 8.210 nan 0.000 0.409 121 V N -2.704 117.121 119.914 -0.147 0.000 2.490 121 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 121 V C 2.406 178.416 176.094 -0.140 0.000 1.061 121 V CA 2.143 64.368 62.300 -0.125 0.000 1.064 121 V CB -0.806 30.960 31.823 -0.094 0.000 0.670 121 V HN 0.353 nan 8.190 nan 0.000 0.461 122 S N 0.591 116.204 115.700 -0.144 0.000 2.368 122 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 122 S C 2.166 176.620 174.600 -0.244 0.000 1.029 122 S CA 1.687 59.802 58.200 -0.142 0.000 0.988 122 S CB -0.559 62.584 63.200 -0.094 0.000 0.838 122 S HN 0.969 nan 8.310 nan 0.000 0.462 123 A N 1.472 124.093 122.820 -0.332 0.000 1.873 123 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 123 A C 2.178 179.410 177.584 -0.587 0.000 1.186 123 A CA 1.316 52.939 52.037 -0.690 0.000 0.616 123 A CB -0.823 17.828 19.000 -0.581 0.000 0.823 123 A HN 0.555 nan 8.150 nan 0.000 0.442 124 L N -0.729 120.299 121.223 -0.326 0.000 2.046 124 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 124 L C 3.091 179.836 176.870 -0.209 0.000 1.077 124 L CA 1.075 55.781 54.840 -0.224 0.000 0.747 124 L CB -0.644 41.332 42.059 -0.138 0.000 0.896 124 L HN 0.453 nan 8.230 nan 0.000 0.432 125 A N 0.245 122.954 122.820 -0.185 0.000 1.933 125 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 125 A C 2.392 179.887 177.584 -0.147 0.000 1.175 125 A CA 1.500 53.457 52.037 -0.135 0.000 0.628 125 A CB -0.428 18.510 19.000 -0.103 0.000 0.814 125 A HN 0.346 nan 8.150 nan 0.000 0.444 126 R N -0.507 119.868 120.500 -0.208 0.000 2.073 126 R HA -0.076 4.263 4.340 -0.000 0.000 0.229 126 R C 2.191 178.386 176.300 -0.174 0.000 1.120 126 R CA 1.478 57.480 56.100 -0.163 0.000 0.967 126 R CB -0.649 29.554 30.300 -0.161 0.000 0.862 126 R HN 0.589 nan 8.270 nan 0.000 0.436 127 V N -0.115 119.624 119.914 -0.292 0.000 2.548 127 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 127 V C 2.176 177.927 176.094 -0.571 0.000 1.055 127 V CA 1.699 63.727 62.300 -0.452 0.000 1.065 127 V CB -0.468 31.020 31.823 -0.558 0.000 0.681 127 V HN 0.186 nan 8.190 nan 0.000 0.462 128 K N 0.407 120.615 120.400 -0.320 0.000 2.057 128 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 128 K C 2.528 179.115 176.600 -0.022 0.000 1.049 128 K CA 1.878 58.086 56.287 -0.131 0.000 0.931 128 K CB -0.268 32.199 32.500 -0.056 0.000 0.714 128 K HN 0.484 nan 8.250 nan 0.000 0.440 129 R N 0.432 120.908 120.500 -0.041 0.000 2.073 129 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 129 R C 1.680 178.028 176.300 0.081 0.000 1.134 129 R CA 2.116 58.230 56.100 0.022 0.000 0.952 129 R CB -0.073 30.224 30.300 -0.005 0.000 0.850 129 R HN 0.284 nan 8.270 nan 0.000 0.433 130 D N -0.487 119.933 120.400 0.034 0.000 2.144 130 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 130 D C 1.666 178.153 176.300 0.312 0.000 0.978 130 D CA 0.917 54.994 54.000 0.127 0.000 0.833 130 D CB -0.123 40.707 40.800 0.050 0.000 0.961 130 D HN 0.145 nan 8.370 nan 0.000 0.470 131 F N 1.651 121.639 119.950 0.063 0.000 2.134 131 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 131 F C 2.319 178.162 175.800 0.072 0.000 1.097 131 F CA 0.645 58.670 58.000 0.042 0.000 1.264 131 F CB -0.809 38.165 39.000 -0.043 0.000 1.001 131 F HN 0.049 nan 8.300 nan 0.000 0.479 132 E N -1.219 119.145 120.200 0.274 0.000 2.106 132 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 132 E C 2.055 178.748 176.600 0.155 0.000 0.984 132 E CA 1.356 57.861 56.400 0.176 0.000 0.806 132 E CB -0.536 29.247 29.700 0.138 0.000 0.750 132 E HN 0.510 nan 8.360 nan 0.000 0.458 133 Y N 1.457 121.802 120.300 0.075 0.000 2.145 133 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 133 Y C 1.927 177.834 175.900 0.012 0.000 1.145 133 Y CA 1.360 59.483 58.100 0.039 0.000 1.148 133 Y CB -0.204 38.276 38.460 0.032 0.000 0.981 133 Y HN -0.064 nan 8.280 nan 0.000 0.507 134 L N -0.651 120.587 121.223 0.025 0.000 2.046 134 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 134 L C 2.853 179.643 176.870 -0.134 0.000 1.077 134 L CA 1.628 56.355 54.840 -0.188 0.000 0.747 134 L CB -0.826 41.292 42.059 0.098 0.000 0.896 134 L HN 0.298 nan 8.230 nan 0.000 0.432 135 S N -0.524 115.213 115.700 0.062 0.000 2.359 135 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 135 S C 2.127 176.740 174.600 0.023 0.000 1.035 135 S CA 2.201 60.461 58.200 0.101 0.000 1.018 135 S CB -0.293 62.954 63.200 0.077 0.000 0.876 135 S HN 0.665 nan 8.310 nan 0.000 0.448 136 T N 0.153 114.674 114.554 -0.055 0.000 2.821 136 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 136 T C 1.963 176.592 174.700 -0.118 0.000 1.046 136 T CA 0.677 62.735 62.100 -0.070 0.000 1.139 136 T CB -0.372 68.451 68.868 -0.075 0.000 0.871 136 T HN 0.218 nan 8.240 nan 0.000 0.454 137 R N 0.759 121.095 120.500 -0.273 0.000 2.073 137 R HA 0.113 4.453 4.340 -0.000 0.000 0.234 137 R C 2.149 178.409 176.300 -0.067 0.000 1.134 137 R CA 0.967 56.911 56.100 -0.259 0.000 0.952 137 R CB -1.503 28.502 30.300 -0.492 0.000 0.850 137 R HN 0.461 nan 8.270 nan 0.000 0.433 138 F N 1.346 121.225 119.950 -0.119 0.000 2.171 138 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 138 F C 2.546 178.304 175.800 -0.070 0.000 1.090 138 F CA 1.079 58.963 58.000 -0.193 0.000 1.293 138 F CB -0.738 38.095 39.000 -0.278 0.000 1.013 138 F HN -0.045 nan 8.300 nan 0.000 0.486 139 S N -0.414 115.360 115.700 0.123 0.000 2.383 139 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 139 S C 1.939 176.572 174.600 0.056 0.000 1.030 139 S CA 1.291 59.529 58.200 0.064 0.000 1.002 139 S CB -0.398 62.821 63.200 0.032 0.000 0.829 139 S HN 0.499 nan 8.310 nan 0.000 0.467 140 Q N 0.283 120.115 119.800 0.052 0.000 2.084 140 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 140 Q C 2.274 178.315 176.000 0.067 0.000 0.978 140 Q CA 1.626 57.453 55.803 0.041 0.000 0.844 140 Q CB -0.534 28.215 28.738 0.018 0.000 0.898 140 Q HN 0.459 nan 8.270 nan 0.000 0.426 141 T N 1.050 115.683 114.554 0.131 0.000 2.777 141 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 141 T C 1.771 176.532 174.700 0.101 0.000 1.040 141 T CA 1.218 63.412 62.100 0.157 0.000 1.141 141 T CB -0.175 68.903 68.868 0.351 0.000 0.868 141 T HN 0.197 nan 8.240 nan 0.000 0.444 142 Q N 1.265 121.118 119.800 0.088 0.000 2.061 142 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 142 Q C 2.351 178.368 176.000 0.028 0.000 0.984 142 Q CA 1.586 57.414 55.803 0.042 0.000 0.846 142 Q CB -0.840 27.914 28.738 0.026 0.000 0.902 142 Q HN 0.417 nan 8.270 nan 0.000 0.421 143 V N 1.189 121.121 119.914 0.029 0.000 2.343 143 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 143 V C 2.685 178.790 176.094 0.018 0.000 1.051 143 V CA 1.494 63.805 62.300 0.018 0.000 1.036 143 V CB -0.621 31.212 31.823 0.016 0.000 0.654 143 V HN 0.294 nan 8.190 nan 0.000 0.451 144 L N 0.047 121.285 121.223 0.025 0.000 1.989 144 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 144 L C 2.775 179.656 176.870 0.018 0.000 1.071 144 L CA 1.910 56.762 54.840 0.020 0.000 0.749 144 L CB -0.889 41.185 42.059 0.025 0.000 0.890 144 L HN 0.391 nan 8.230 nan 0.000 0.431 145 A N -0.163 122.671 122.820 0.024 0.000 1.902 145 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 145 A C 2.510 180.100 177.584 0.009 0.000 1.181 145 A CA 1.813 53.861 52.037 0.018 0.000 0.623 145 A CB -0.694 18.319 19.000 0.022 0.000 0.818 145 A HN 0.442 nan 8.150 nan 0.000 0.443 146 A N -0.035 122.790 122.820 0.008 0.000 1.877 146 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 146 A C 1.895 179.480 177.584 0.002 0.000 1.186 146 A CA 1.636 53.674 52.037 0.002 0.000 0.620 146 A CB -0.571 18.429 19.000 0.001 0.000 0.822 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 E N 0.201 120.403 120.200 0.004 0.000 2.268 147 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 147 E C 1.856 178.457 176.600 0.002 0.000 0.995 147 E CA 1.153 57.554 56.400 0.002 0.000 0.836 147 E CB -0.129 29.573 29.700 0.003 0.000 0.763 147 E HN 0.754 nan 8.360 nan 0.000 0.491 148 S N -0.925 114.777 115.700 0.003 0.000 2.556 148 S HA 0.253 4.723 4.470 -0.000 0.000 0.216 148 S C 1.510 176.111 174.600 0.001 0.000 0.970 148 S CA 0.185 58.387 58.200 0.002 0.000 0.912 148 S CB 0.671 63.873 63.200 0.004 0.000 0.790 148 S HN 0.320 nan 8.310 nan 0.000 0.504 149 G N 1.693 110.493 108.800 0.000 0.000 2.148 149 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 149 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 149 G C -0.102 174.797 174.900 -0.001 0.000 0.981 149 G CA 0.170 45.270 45.100 -0.001 0.000 0.670 149 G HN 0.607 nan 8.290 nan 0.000 0.528 150 D N 0.966 121.367 120.400 0.001 0.000 2.608 150 D HA 0.582 5.222 4.640 -0.000 0.000 0.224 150 D C 1.730 178.029 176.300 -0.001 0.000 1.123 150 D CA 0.650 54.651 54.000 0.001 0.000 1.030 150 D CB 0.045 40.849 40.800 0.006 0.000 1.093 150 D HN 0.457 nan 8.370 nan 0.000 0.497 151 A N 2.435 125.252 122.820 -0.005 0.000 1.892 151 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 151 A C 2.334 179.911 177.584 -0.011 0.000 1.188 151 A CA 1.392 53.424 52.037 -0.008 0.000 0.631 151 A CB -0.507 18.487 19.000 -0.009 0.000 0.822 151 A HN 0.426 nan 8.150 nan 0.000 0.447 152 V N -0.432 119.476 119.914 -0.010 0.000 2.255 152 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 152 V C 2.766 178.852 176.094 -0.014 0.000 1.051 152 V CA 2.578 64.870 62.300 -0.013 0.000 1.018 152 V CB -1.287 30.529 31.823 -0.011 0.000 0.641 152 V HN 0.623 nan 8.190 nan 0.000 0.445 153 T N -0.658 113.893 114.554 -0.005 0.000 2.788 153 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 153 T C 1.792 176.489 174.700 -0.005 0.000 1.044 153 T CA 1.644 63.745 62.100 0.002 0.000 1.139 153 T CB -0.413 68.467 68.868 0.019 0.000 0.867 153 T HN 0.546 nan 8.240 nan 0.000 0.454 154 D N 1.074 121.470 120.400 -0.007 0.000 2.092 154 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 154 D C 2.426 178.707 176.300 -0.033 0.000 0.994 154 D CA 1.674 55.666 54.000 -0.013 0.000 0.828 154 D CB -0.771 40.023 40.800 -0.011 0.000 0.963 154 D HN 0.426 nan 8.370 nan 0.000 0.450 155 G N 0.623 109.402 108.800 -0.034 0.000 2.418 155 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 155 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 155 G C 2.080 176.941 174.900 -0.065 0.000 1.158 155 G CA 0.752 45.824 45.100 -0.046 0.000 0.771 155 G HN 0.384 nan 8.290 nan 0.000 0.545 156 I N 0.116 120.649 120.570 -0.062 0.000 2.142 156 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 156 I C 2.560 178.590 176.117 -0.145 0.000 1.078 156 I CA 0.769 62.017 61.300 -0.086 0.000 1.343 156 I CB -0.164 37.800 38.000 -0.061 0.000 1.046 156 I HN 0.087 nan 8.210 nan 0.000 0.405 157 I N 0.413 120.901 120.570 -0.135 0.000 2.252 157 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 157 I C 2.541 178.515 176.117 -0.238 0.000 1.102 157 I CA 1.693 62.855 61.300 -0.229 0.000 1.385 157 I CB -0.786 37.155 38.000 -0.098 0.000 1.064 157 I HN 0.157 nan 8.210 nan 0.000 0.414 158 T N 0.123 114.593 114.554 -0.140 0.000 2.720 158 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 158 T C 1.573 176.189 174.700 -0.141 0.000 1.037 158 T CA 1.646 63.675 62.100 -0.119 0.000 1.144 158 T CB -0.336 68.486 68.868 -0.076 0.000 0.864 158 T HN 0.297 nan 8.240 nan 0.000 0.444 159 D N 0.891 121.206 120.400 -0.141 0.000 2.123 159 D HA -0.021 4.619 4.640 -0.000 0.000 0.196 159 D C 2.053 178.244 176.300 -0.183 0.000 0.992 159 D CA 0.807 54.726 54.000 -0.135 0.000 0.833 159 D CB -0.349 40.383 40.800 -0.114 0.000 0.954 159 D HN 0.369 nan 8.370 nan 0.000 0.455 160 I N 0.193 120.598 120.570 -0.274 0.000 2.252 160 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 160 I C 2.160 178.059 176.117 -0.364 0.000 1.102 160 I CA 0.325 61.395 61.300 -0.383 0.000 1.385 160 I CB -0.024 37.576 38.000 -0.667 0.000 1.064 160 I HN 0.006 nan 8.210 nan 0.000 0.414 161 L N 0.772 121.796 121.223 -0.331 0.000 2.079 161 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 161 L C 2.582 179.368 176.870 -0.141 0.000 1.081 161 L CA 1.722 56.439 54.840 -0.205 0.000 0.752 161 L CB -1.045 40.931 42.059 -0.139 0.000 0.896 161 L HN 0.188 nan 8.230 nan 0.000 0.433 162 R N -0.916 119.505 120.500 -0.132 0.000 2.073 162 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 162 R C 2.241 178.488 176.300 -0.088 0.000 1.134 162 R CA 1.989 58.033 56.100 -0.093 0.000 0.952 162 R CB -0.239 30.012 30.300 -0.082 0.000 0.850 162 R HN 0.572 nan 8.270 nan 0.000 0.433 163 T N -1.030 113.451 114.554 -0.120 0.000 2.867 163 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 163 T C 2.059 176.661 174.700 -0.164 0.000 1.057 163 T CA 0.923 62.955 62.100 -0.114 0.000 1.136 163 T CB -0.264 68.528 68.868 -0.127 0.000 0.874 163 T HN 0.195 nan 8.240 nan 0.000 0.466 164 L N 0.941 122.029 121.223 -0.224 0.000 2.056 164 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 164 L C 3.191 179.988 176.870 -0.122 0.000 1.078 164 L CA 1.427 56.093 54.840 -0.290 0.000 0.749 164 L CB -1.053 40.868 42.059 -0.230 0.000 0.901 164 L HN 0.501 nan 8.230 nan 0.000 0.433 165 G N -0.227 108.541 108.800 -0.052 0.000 2.440 165 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 165 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 165 G C 1.671 176.635 174.900 0.107 0.000 1.154 165 G CA 0.988 46.103 45.100 0.025 0.000 0.767 165 G HN 0.271 nan 8.290 nan 0.000 0.552 166 K N 0.405 120.862 120.400 0.094 0.000 2.025 166 K HA 0.106 4.426 4.320 -0.000 0.000 0.207 166 K C 2.823 179.582 176.600 0.265 0.000 1.049 166 K CA 1.241 57.662 56.287 0.223 0.000 0.933 166 K CB -0.301 32.286 32.500 0.146 0.000 0.714 166 K HN 0.203 nan 8.250 nan 0.000 0.438 167 A N 1.054 123.948 122.820 0.124 0.000 1.898 167 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 167 A C 2.087 179.782 177.584 0.185 0.000 1.181 167 A CA 1.374 53.498 52.037 0.145 0.000 0.620 167 A CB -0.570 18.404 19.000 -0.042 0.000 0.819 167 A HN 0.338 nan 8.150 nan 0.000 0.442 168 I N -2.139 118.536 120.570 0.175 0.000 2.226 168 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 168 I C 2.433 178.656 176.117 0.177 0.000 1.100 168 I CA 1.704 63.120 61.300 0.193 0.000 1.374 168 I CB -0.338 37.763 38.000 0.169 0.000 1.057 168 I HN 0.763 nan 8.210 nan 0.000 0.413 169 W N 1.634 122.965 121.300 0.052 0.000 2.355 169 W HA -0.216 4.444 4.660 0.000 0.000 0.309 169 W C 2.363 178.911 176.519 0.048 0.000 1.206 169 W CA 1.447 58.815 57.345 0.039 0.000 1.284 169 W CB -0.377 29.097 29.460 0.024 0.000 1.145 169 W HN -0.025 nan 8.180 nan 0.000 0.502 170 M N 0.140 119.501 119.600 -0.398 0.000 2.117 170 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 170 M C 2.236 178.337 176.300 -0.331 0.000 1.065 170 M CA 1.788 56.707 55.300 -0.636 0.000 1.114 170 M CB -0.933 31.486 32.600 -0.303 0.000 1.361 170 M HN 0.091 nan 8.290 nan 0.000 0.408 171 L N -0.546 120.614 121.223 -0.105 0.000 2.083 171 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 171 L C 2.670 179.483 176.870 -0.095 0.000 1.083 171 L CA 1.336 56.144 54.840 -0.053 0.000 0.752 171 L CB -1.186 40.888 42.059 0.025 0.000 0.899 171 L HN 0.404 nan 8.230 nan 0.000 0.433 172 G N -0.559 108.185 108.800 -0.092 0.000 2.422 172 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 172 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 172 G C 1.747 176.579 174.900 -0.113 0.000 1.146 172 G CA 0.788 45.849 45.100 -0.064 0.000 0.769 172 G HN 0.474 nan 8.290 nan 0.000 0.547 173 A N 0.463 123.136 122.820 -0.246 0.000 1.930 173 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 173 A C 2.596 180.078 177.584 -0.169 0.000 1.175 173 A CA 2.525 54.419 52.037 -0.238 0.000 0.627 173 A CB -0.912 17.815 19.000 -0.456 0.000 0.815 173 A HN 0.527 nan 8.150 nan 0.000 0.443 174 T N -2.054 112.394 114.554 -0.176 0.000 3.023 174 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 174 T C 1.591 176.237 174.700 -0.090 0.000 1.093 174 T CA 1.189 63.214 62.100 -0.125 0.000 1.129 174 T CB -0.319 68.476 68.868 -0.123 0.000 0.899 174 T HN 0.287 nan 8.240 nan 0.000 0.491 175 L N -0.040 121.132 121.223 -0.084 0.000 2.477 175 L HA 0.341 4.681 4.340 -0.000 0.000 0.220 175 L C 1.391 178.233 176.870 -0.048 0.000 1.106 175 L CA -0.133 54.669 54.840 -0.064 0.000 0.851 175 L CB -0.169 41.853 42.059 -0.061 0.000 0.994 175 L HN 0.189 nan 8.230 nan 0.000 0.462 176 K N 1.666 122.038 120.400 -0.046 0.000 2.484 176 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 176 K C -0.082 176.504 176.600 -0.024 0.000 1.013 176 K CA 0.031 56.302 56.287 -0.027 0.000 1.029 176 K CB 0.742 33.230 32.500 -0.020 0.000 0.902 176 K HN 0.081 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.811 122.820 -0.015 0.000 2.254 177 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 177 A CA 0.000 52.029 52.037 -0.013 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