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 2af7_1_E DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.646 176.600 0.076 0.000 1.382 2 E CA 0.000 56.443 56.400 0.071 0.000 0.976 2 E CB 0.000 29.727 29.700 0.046 0.000 0.812 3 R N -0.583 119.986 120.500 0.116 0.000 2.468 3 R HA 0.158 4.498 4.340 0.000 0.000 0.352 3 R C 0.012 176.430 176.300 0.196 0.000 0.858 3 R CA 0.111 56.286 56.100 0.126 0.000 1.108 3 R CB -0.040 30.333 30.300 0.121 0.000 1.741 3 R HN 0.157 nan 8.270 nan 0.000 0.504 4 Y N -1.153 119.176 120.300 0.047 0.000 2.921 4 Y HA 0.328 4.878 4.550 -0.000 0.000 0.246 4 Y C 2.172 178.074 175.900 0.004 0.000 1.030 4 Y CA 1.579 59.705 58.100 0.043 0.000 1.338 4 Y CB -0.222 38.267 38.460 0.049 0.000 1.493 4 Y HN -0.046 nan 8.280 nan 0.000 0.452 5 R N 1.516 122.034 120.500 0.029 0.000 2.094 5 R HA -0.181 4.159 4.340 0.000 0.000 0.239 5 R C 2.254 178.484 176.300 -0.116 0.000 1.137 5 R CA 2.229 58.279 56.100 -0.083 0.000 0.943 5 R CB -1.649 28.665 30.300 0.024 0.000 0.850 5 R HN 0.570 nan 8.270 nan 0.000 0.433 6 R N -0.137 120.340 120.500 -0.038 0.000 2.179 6 R HA -0.102 4.238 4.340 0.000 0.000 0.238 6 R C 1.772 178.034 176.300 -0.063 0.000 1.119 6 R CA 1.942 58.024 56.100 -0.029 0.000 0.915 6 R CB -1.280 29.027 30.300 0.013 0.000 0.870 6 R HN 0.622 nan 8.270 nan 0.000 0.432 10 I N 1.180 121.664 120.570 -0.145 0.000 2.127 10 I HA -0.150 4.020 4.170 0.000 0.000 0.241 10 I C 2.646 178.614 176.117 -0.248 0.000 1.075 10 I CA 1.454 62.677 61.300 -0.128 0.000 1.334 10 I CB -1.171 36.806 38.000 -0.039 0.000 1.040 10 I HN 0.361 nan 8.210 nan 0.000 0.405 11 L N 1.778 122.744 121.223 -0.428 0.000 1.956 11 L HA -0.237 4.103 4.340 0.000 0.000 0.216 11 L C 1.776 178.437 176.870 -0.349 0.000 1.073 11 L CA 2.052 56.555 54.840 -0.561 0.000 0.762 11 L CB -1.286 40.257 42.059 -0.860 0.000 0.889 11 L HN 0.515 nan 8.230 nan 0.000 0.433 12 N N 0.450 118.978 118.700 -0.287 0.000 2.581 12 N HA -0.054 4.686 4.740 0.000 0.000 0.230 12 N C 0.147 175.588 175.510 -0.115 0.000 1.310 12 N CA 0.059 53.009 53.050 -0.167 0.000 0.886 12 N CB -0.426 37.982 38.487 -0.132 0.000 1.205 12 N HN 0.562 nan 8.380 nan 0.000 0.488 16 R N 0.465 120.924 120.500 -0.068 0.000 2.091 16 R HA -0.136 4.204 4.340 0.000 0.000 0.238 16 R C 2.270 178.565 176.300 -0.008 0.000 1.136 16 R CA 2.410 58.487 56.100 -0.038 0.000 0.959 16 R CB -1.261 29.019 30.300 -0.034 0.000 0.856 16 R HN 0.429 nan 8.270 nan 0.000 0.437 17 K N -0.377 120.013 120.400 -0.016 0.000 1.979 17 K HA 0.052 4.372 4.320 0.000 0.000 0.213 17 K C 2.469 179.057 176.600 -0.020 0.000 1.036 17 K CA 1.622 57.901 56.287 -0.015 0.000 0.954 17 K CB -1.335 31.155 32.500 -0.016 0.000 0.743 17 K HN 0.501 nan 8.250 nan 0.000 0.443 18 S N -0.805 114.878 115.700 -0.029 0.000 2.500 18 S HA -0.101 4.369 4.470 0.000 0.000 0.239 18 S C 1.742 176.309 174.600 -0.055 0.000 0.989 18 S CA 1.305 59.479 58.200 -0.044 0.000 0.951 18 S CB -0.610 62.564 63.200 -0.044 0.000 0.759 18 S HN 0.551 nan 8.310 nan 0.000 0.523 19 Y N 2.179 122.414 120.300 -0.109 0.000 2.130 19 Y HA -0.066 4.484 4.550 0.000 0.000 0.287 19 Y C 2.448 178.303 175.900 -0.076 0.000 1.124 19 Y CA 2.211 60.241 58.100 -0.116 0.000 1.118 19 Y CB -1.147 37.210 38.460 -0.172 0.000 0.994 19 Y HN 0.218 nan 8.280 nan 0.000 0.497 20 T N 1.111 115.604 114.554 -0.102 0.000 2.701 20 T HA -0.344 4.006 4.350 0.000 0.000 0.265 20 T C 1.665 176.237 174.700 -0.215 0.000 1.032 20 T CA 1.747 63.767 62.100 -0.133 0.000 1.158 20 T CB -0.998 67.846 68.868 -0.040 0.000 0.854 20 T HN 0.489 nan 8.240 nan 0.000 0.463 21 A N 0.740 123.452 122.820 -0.181 0.000 2.215 21 A HA 0.210 4.530 4.320 0.000 0.000 0.208 21 A C 1.737 179.192 177.584 -0.215 0.000 1.296 21 A CA 0.355 52.299 52.037 -0.154 0.000 0.918 21 A CB -0.955 17.987 19.000 -0.097 0.000 0.806 21 A HN 0.723 nan 8.150 nan 0.000 0.490 22 I N -3.283 117.061 120.570 -0.376 0.000 3.968 22 I HA 0.157 4.327 4.170 0.000 0.000 0.328 22 I C 1.672 177.631 176.117 -0.264 0.000 1.290 22 I CA 0.496 61.557 61.300 -0.399 0.000 1.163 22 I CB -0.012 37.498 38.000 -0.815 0.000 1.024 22 I HN 0.324 nan 8.210 nan 0.000 0.413 23 R N 0.359 120.728 120.500 -0.219 0.000 2.254 23 R HA 0.176 4.516 4.340 0.000 0.000 0.195 23 R C 0.258 176.500 176.300 -0.097 0.000 0.957 23 R CA 0.573 56.596 56.100 -0.129 0.000 1.024 23 R CB -0.603 29.636 30.300 -0.101 0.000 0.952 23 R HN 0.186 nan 8.270 nan 0.000 0.484 24 D N 1.218 121.554 120.400 -0.106 0.000 2.338 24 D HA 0.032 4.672 4.640 0.000 0.000 0.239 24 D C 0.729 176.990 176.300 -0.065 0.000 1.095 24 D CA 1.215 55.171 54.000 -0.075 0.000 0.888 24 D CB 0.868 41.625 40.800 -0.072 0.000 0.899 24 D HN 0.646 nan 8.370 nan 0.000 0.525 25 E N -0.390 119.765 120.200 -0.075 0.000 2.722 25 E HA 0.135 4.485 4.350 0.000 0.000 0.179 25 E C 1.141 177.702 176.600 -0.065 0.000 0.918 25 E CA -0.195 56.168 56.400 -0.061 0.000 1.334 25 E CB -1.011 28.654 29.700 -0.058 0.000 1.064 25 E HN 0.087 nan 8.360 nan 0.000 0.513 26 L N 0.388 121.568 121.223 -0.071 0.000 2.291 26 L HA 0.161 4.501 4.340 0.000 0.000 0.214 26 L C 2.459 179.298 176.870 -0.051 0.000 1.120 26 L CA 2.755 57.556 54.840 -0.065 0.000 0.799 26 L CB 0.084 42.105 42.059 -0.063 0.000 0.925 26 L HN 0.536 nan 8.230 nan 0.000 0.446 27 E N -1.080 119.093 120.200 -0.044 0.000 2.057 27 E HA -0.167 4.183 4.350 0.000 0.000 0.190 27 E C 1.881 178.462 176.600 -0.032 0.000 0.969 27 E CA 0.958 57.337 56.400 -0.035 0.000 0.812 27 E CB -0.833 28.849 29.700 -0.029 0.000 0.777 27 E HN 0.583 nan 8.360 nan 0.000 0.455 28 D N 0.030 120.411 120.400 -0.031 0.000 2.081 28 D HA -0.088 4.552 4.640 0.000 0.000 0.194 28 D C 0.903 177.185 176.300 -0.030 0.000 0.986 28 D CA 1.745 55.729 54.000 -0.026 0.000 0.837 28 D CB -0.461 40.325 40.800 -0.023 0.000 0.985 28 D HN 0.282 nan 8.370 nan 0.000 0.448 29 V N 0.767 120.659 119.914 -0.036 0.000 2.607 29 V HA 0.509 4.628 4.120 0.000 0.000 0.289 29 V C 0.219 176.276 176.094 -0.062 0.000 1.053 29 V CA -0.265 62.009 62.300 -0.044 0.000 0.996 29 V CB 0.817 32.614 31.823 -0.044 0.000 0.995 29 V HN 0.413 nan 8.190 nan 0.000 0.476 30 A N 8.222 131.000 122.820 -0.070 0.000 2.614 30 A HA 0.210 4.530 4.320 0.000 0.000 0.231 30 A C -1.051 176.460 177.584 -0.122 0.000 1.076 30 A CA 0.146 52.129 52.037 -0.089 0.000 0.767 30 A CB -0.476 18.465 19.000 -0.098 0.000 1.012 30 A HN 0.856 nan 8.150 nan 0.000 0.512 31 P HA -0.100 nan 4.420 nan 0.000 0.236 31 P C 0.077 177.258 177.300 -0.197 0.000 1.172 31 P CA 1.175 64.207 63.100 -0.113 0.000 0.759 31 P CB -0.015 31.639 31.700 -0.077 0.000 0.843 32 D N 0.236 120.448 120.400 -0.315 0.000 2.092 32 D HA -0.144 4.496 4.640 0.000 0.000 0.193 32 D C 2.033 177.757 176.300 -0.959 0.000 0.994 32 D CA 0.992 54.558 54.000 -0.724 0.000 0.828 32 D CB -0.755 39.652 40.800 -0.656 0.000 0.963 32 D HN 0.137 nan 8.370 nan 0.000 0.450 33 L N 0.020 120.965 121.223 -0.463 0.000 2.141 33 L HA -0.099 4.241 4.340 0.000 0.000 0.209 33 L C 1.992 178.824 176.870 -0.063 0.000 1.094 33 L CA 0.926 55.646 54.840 -0.200 0.000 0.763 33 L CB -0.117 41.910 42.059 -0.054 0.000 0.908 33 L HN 0.054 nan 8.230 nan 0.000 0.437 34 A N -0.909 121.865 122.820 -0.077 0.000 2.123 34 A HA -0.120 4.200 4.320 0.000 0.000 0.214 34 A C 2.296 179.986 177.584 0.176 0.000 1.152 34 A CA 0.618 52.676 52.037 0.035 0.000 0.728 34 A CB -0.269 18.698 19.000 -0.055 0.000 0.814 34 A HN 0.356 nan 8.150 nan 0.000 0.464 35 R N -1.399 119.135 120.500 0.057 0.000 2.075 35 R HA 0.021 4.361 4.340 0.000 0.000 0.220 35 R C 1.456 177.975 176.300 0.365 0.000 1.118 35 R CA 0.998 57.221 56.100 0.205 0.000 0.986 35 R CB -0.264 30.041 30.300 0.009 0.000 0.884 35 R HN 0.386 nan 8.270 nan 0.000 0.439 36 F N 0.519 120.596 119.950 0.213 0.000 2.161 36 F HA -0.202 4.325 4.527 0.000 0.000 0.300 36 F C 2.328 178.305 175.800 0.296 0.000 1.089 36 F CA 0.880 59.015 58.000 0.224 0.000 1.282 36 F CB -1.292 37.796 39.000 0.146 0.000 1.010 36 F HN -0.064 nan 8.300 nan 0.000 0.485 37 V N 0.467 120.662 119.914 0.468 0.000 2.233 37 V HA -0.272 3.848 4.120 0.000 0.000 0.247 37 V C 2.447 178.800 176.094 0.432 0.000 1.050 37 V CA 2.223 64.790 62.300 0.445 0.000 1.010 37 V CB -1.012 31.063 31.823 0.420 0.000 0.637 37 V HN 0.255 nan 8.190 nan 0.000 0.444 38 A N -0.597 122.405 122.820 0.304 0.000 1.865 38 A HA -0.258 4.062 4.320 0.000 0.000 0.217 38 A C 2.069 179.774 177.584 0.201 0.000 1.191 38 A CA 2.182 54.277 52.037 0.096 0.000 0.623 38 A CB -0.860 18.079 19.000 -0.101 0.000 0.826 38 A HN 0.746 nan 8.150 nan 0.000 0.444 39 E N -1.568 118.832 120.200 0.333 0.000 1.997 39 E HA -0.190 4.160 4.350 0.000 0.000 0.201 39 E C 1.894 178.672 176.600 0.296 0.000 1.011 39 E CA 1.581 58.184 56.400 0.338 0.000 0.847 39 E CB -0.356 29.597 29.700 0.422 0.000 0.787 39 E HN 0.596 nan 8.360 nan 0.000 0.472 40 F N 0.941 121.003 119.950 0.188 0.000 2.074 40 F HA -0.089 4.438 4.527 -0.000 0.000 0.293 40 F C 2.185 178.056 175.800 0.118 0.000 1.116 40 F CA 1.419 59.487 58.000 0.114 0.000 1.212 40 F CB -0.628 38.409 39.000 0.062 0.000 0.998 40 F HN 0.008 nan 8.300 nan 0.000 0.471 41 A N -0.400 122.546 122.820 0.210 0.000 1.834 41 A HA -0.263 4.057 4.320 0.000 0.000 0.216 41 A C 1.937 179.488 177.584 -0.055 0.000 1.203 41 A CA 2.120 54.189 52.037 0.053 0.000 0.621 41 A CB -1.663 17.444 19.000 0.178 0.000 0.841 41 A HN 0.533 nan 8.150 nan 0.000 0.446 42 Y N -0.625 119.701 120.300 0.044 0.000 2.466 42 Y HA 0.276 4.826 4.550 -0.000 0.000 0.272 42 Y C 2.305 178.197 175.900 -0.012 0.000 1.169 42 Y CA 0.371 58.468 58.100 -0.005 0.000 1.285 42 Y CB -0.005 38.361 38.460 -0.156 0.000 1.078 42 Y HN 0.361 nan 8.280 nan 0.000 0.523 43 G N -1.484 107.380 108.800 0.106 0.000 2.781 43 G HA2 -0.018 3.942 3.960 0.000 0.000 0.208 43 G HA3 -0.018 3.942 3.960 0.000 0.000 0.208 43 G C 0.861 175.757 174.900 -0.007 0.000 1.099 43 G CA 0.182 45.315 45.100 0.055 0.000 0.776 43 G HN 0.152 nan 8.290 nan 0.000 0.532 44 D N -0.700 119.638 120.400 -0.104 0.000 2.454 44 D HA 0.176 4.816 4.640 0.000 0.000 0.219 44 D C 2.294 178.432 176.300 -0.270 0.000 1.081 44 D CA 0.244 54.121 54.000 -0.204 0.000 0.867 44 D CB 1.227 41.822 40.800 -0.342 0.000 1.054 44 D HN 0.165 nan 8.370 nan 0.000 0.500 45 V N -0.397 119.348 119.914 -0.281 0.000 2.870 45 V HA -0.010 4.110 4.120 0.000 0.000 0.232 45 V C 1.672 177.672 176.094 -0.157 0.000 1.161 45 V CA 0.294 62.438 62.300 -0.259 0.000 1.204 45 V CB -0.605 31.017 31.823 -0.335 0.000 1.003 45 V HN 0.015 nan 8.190 nan 0.000 0.499 46 Y N 2.152 122.322 120.300 -0.216 0.000 2.256 46 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 46 Y C 2.931 178.790 175.900 -0.069 0.000 1.155 46 Y CA 1.789 59.800 58.100 -0.148 0.000 1.203 46 Y CB -0.278 38.077 38.460 -0.176 0.000 0.980 46 Y HN 0.430 nan 8.280 nan 0.000 0.530 47 S N 0.390 116.142 115.700 0.087 0.000 2.419 47 S HA -0.146 4.324 4.470 0.000 0.000 0.235 47 S C 0.930 175.534 174.600 0.008 0.000 1.019 47 S CA 0.220 58.449 58.200 0.048 0.000 0.982 47 S CB -0.502 62.712 63.200 0.024 0.000 0.789 47 S HN 0.275 nan 8.310 nan 0.000 0.490 48 R N 1.039 121.521 120.500 -0.029 0.000 2.756 48 R HA 0.357 4.697 4.340 0.000 0.000 0.264 48 R C 0.611 176.891 176.300 -0.034 0.000 1.026 48 R CA 0.566 56.639 56.100 -0.044 0.000 1.121 48 R CB -0.067 30.187 30.300 -0.077 0.000 0.999 48 R HN 0.392 nan 8.270 nan 0.000 0.449 49 G N 0.750 109.533 108.800 -0.029 0.000 5.001 49 G HA2 0.336 4.296 3.960 0.000 0.000 0.304 49 G HA3 0.336 4.296 3.960 0.000 0.000 0.304 49 G C 0.262 175.145 174.900 -0.027 0.000 1.400 49 G CA -0.477 44.610 45.100 -0.022 0.000 1.029 49 G HN 0.391 nan 8.290 nan 0.000 0.584 50 V N -0.199 119.690 119.914 -0.040 0.000 3.621 50 V HA 0.299 4.419 4.120 0.000 0.000 0.263 50 V C 0.167 176.236 176.094 -0.041 0.000 1.272 50 V CA 0.377 62.654 62.300 -0.039 0.000 1.080 50 V CB 0.191 31.987 31.823 -0.045 0.000 0.816 50 V HN 0.253 nan 8.190 nan 0.000 0.451 51 L N 0.900 122.093 121.223 -0.051 0.000 2.385 51 L HA 0.548 4.888 4.340 0.000 0.000 0.273 51 L C 0.174 177.023 176.870 -0.034 0.000 0.990 51 L CA -0.512 54.297 54.840 -0.052 0.000 0.821 51 L CB 0.675 42.684 42.059 -0.084 0.000 1.279 51 L HN 0.220 nan 8.230 nan 0.000 0.412 52 D N 1.631 122.021 120.400 -0.017 0.000 2.488 52 D HA 0.141 4.781 4.640 0.000 0.000 0.238 52 D C 1.263 177.576 176.300 0.021 0.000 1.138 52 D CA -0.096 53.907 54.000 0.004 0.000 0.873 52 D CB 0.544 41.348 40.800 0.007 0.000 1.183 52 D HN 0.738 nan 8.370 nan 0.000 0.458 53 L N 1.042 122.297 121.223 0.053 0.000 2.089 53 L HA -0.179 4.161 4.340 0.000 0.000 0.213 53 L C 2.446 179.380 176.870 0.108 0.000 1.079 53 L CA 2.176 57.083 54.840 0.111 0.000 0.758 53 L CB -0.327 41.808 42.059 0.126 0.000 0.891 53 L HN 0.611 nan 8.230 nan 0.000 0.433 54 K N -1.279 119.163 120.400 0.070 0.000 2.026 54 K HA -0.149 4.171 4.320 0.000 0.000 0.208 54 K C 1.922 178.553 176.600 0.052 0.000 1.048 54 K CA 1.999 58.324 56.287 0.064 0.000 0.929 54 K CB -0.444 32.082 32.500 0.044 0.000 0.713 54 K HN 0.417 nan 8.250 nan 0.000 0.439 55 T N 0.899 115.467 114.554 0.024 0.000 2.788 55 T HA -0.117 4.233 4.350 0.000 0.000 0.268 55 T C 1.793 176.483 174.700 -0.016 0.000 1.044 55 T CA 1.173 63.273 62.100 -0.001 0.000 1.139 55 T CB -0.098 68.758 68.868 -0.020 0.000 0.867 55 T HN 0.247 nan 8.240 nan 0.000 0.454 56 R N 0.610 121.099 120.500 -0.018 0.000 2.148 56 R HA -0.006 4.334 4.340 0.000 0.000 0.227 56 R C 2.489 178.808 176.300 0.031 0.000 1.103 56 R CA 0.770 56.820 56.100 -0.083 0.000 0.983 56 R CB -0.026 30.164 30.300 -0.183 0.000 0.874 56 R HN 0.283 nan 8.270 nan 0.000 0.451 57 E N 0.411 120.693 120.200 0.136 0.000 2.072 57 E HA -0.097 4.253 4.350 0.000 0.000 0.190 57 E C 1.890 178.551 176.600 0.101 0.000 0.982 57 E CA 0.817 57.328 56.400 0.186 0.000 0.803 57 E CB 0.055 29.872 29.700 0.194 0.000 0.755 57 E HN 0.146 nan 8.360 nan 0.000 0.453 58 L N 0.577 121.835 121.223 0.059 0.000 2.201 58 L HA -0.076 4.264 4.340 0.000 0.000 0.212 58 L C 2.378 179.247 176.870 -0.003 0.000 1.105 58 L CA 0.975 55.835 54.840 0.033 0.000 0.775 58 L CB -1.342 40.732 42.059 0.025 0.000 0.913 58 L HN 0.131 nan 8.230 nan 0.000 0.440 59 L N -0.771 120.436 121.223 -0.027 0.000 1.988 59 L HA -0.201 4.139 4.340 0.000 0.000 0.207 59 L C 2.468 179.291 176.870 -0.078 0.000 1.071 59 L CA 1.508 56.308 54.840 -0.066 0.000 0.744 59 L CB -0.812 41.184 42.059 -0.105 0.000 0.893 59 L HN 0.215 nan 8.230 nan 0.000 0.433 60 T N 0.560 115.060 114.554 -0.090 0.000 2.737 60 T HA -0.217 4.133 4.350 0.000 0.000 0.269 60 T C 1.946 176.568 174.700 -0.130 0.000 1.040 60 T CA 1.277 63.279 62.100 -0.163 0.000 1.142 60 T CB -0.302 68.365 68.868 -0.335 0.000 0.861 60 T HN 0.175 nan 8.240 nan 0.000 0.456 61 L N 0.655 121.841 121.223 -0.061 0.000 1.989 61 L HA -0.169 4.171 4.340 0.000 0.000 0.211 61 L C 3.114 179.967 176.870 -0.028 0.000 1.071 61 L CA 1.492 56.320 54.840 -0.021 0.000 0.749 61 L CB -0.896 41.173 42.059 0.017 0.000 0.890 61 L HN 0.261 nan 8.230 nan 0.000 0.431 62 A N 0.138 122.938 122.820 -0.032 0.000 1.884 62 A HA -0.297 4.023 4.320 0.000 0.000 0.219 62 A C 2.514 180.077 177.584 -0.035 0.000 1.197 62 A CA 2.412 54.429 52.037 -0.033 0.000 0.637 62 A CB -0.965 18.007 19.000 -0.046 0.000 0.827 62 A HN 0.463 nan 8.150 nan 0.000 0.450 63 A N -0.482 122.309 122.820 -0.049 0.000 1.877 63 A HA -0.044 4.276 4.320 0.000 0.000 0.216 63 A C 2.145 179.711 177.584 -0.030 0.000 1.186 63 A CA 1.544 53.556 52.037 -0.043 0.000 0.620 63 A CB -0.699 18.268 19.000 -0.055 0.000 0.822 63 A HN 0.500 nan 8.150 nan 0.000 0.443 64 L N -0.530 120.670 121.223 -0.038 0.000 2.265 64 L HA -0.151 4.189 4.340 0.000 0.000 0.215 64 L C 2.617 179.483 176.870 -0.006 0.000 1.117 64 L CA 1.451 56.280 54.840 -0.018 0.000 0.782 64 L CB -0.824 41.224 42.059 -0.018 0.000 0.914 64 L HN 0.368 nan 8.230 nan 0.000 0.441 65 T N -0.553 113.995 114.554 -0.011 0.000 2.732 65 T HA -0.117 4.233 4.350 0.000 0.000 0.261 65 T C 2.040 176.738 174.700 -0.003 0.000 1.040 65 T CA 1.210 63.305 62.100 -0.008 0.000 1.145 65 T CB -0.119 68.742 68.868 -0.012 0.000 0.866 65 T HN 0.049 nan 8.240 nan 0.000 0.427 66 V N 1.808 121.721 119.914 -0.002 0.000 2.392 66 V HA -0.116 4.004 4.120 0.000 0.000 0.249 66 V C 2.383 178.481 176.094 0.007 0.000 1.059 66 V CA 1.468 63.771 62.300 0.004 0.000 1.051 66 V CB -0.706 31.119 31.823 0.004 0.000 0.658 66 V HN 0.444 nan 8.190 nan 0.000 0.455 67 L N -1.005 120.221 121.223 0.005 0.000 2.465 67 L HA 0.042 4.382 4.340 0.000 0.000 0.224 67 L C 1.622 178.500 176.870 0.012 0.000 1.145 67 L CA 0.589 55.435 54.840 0.009 0.000 0.834 67 L CB -0.357 41.708 42.059 0.010 0.000 0.944 67 L HN 0.327 nan 8.230 nan 0.000 0.451 68 R N -1.188 119.319 120.500 0.010 0.000 3.953 68 R HA -0.171 4.169 4.340 0.000 0.000 0.340 68 R C 0.468 176.777 176.300 0.015 0.000 1.195 68 R CA 0.422 56.529 56.100 0.012 0.000 0.929 68 R CB -1.955 28.353 30.300 0.013 0.000 1.402 68 R HN 0.371 nan 8.270 nan 0.000 0.540 69 A N 0.700 123.531 122.820 0.018 0.000 2.440 69 A HA 0.243 4.563 4.320 0.000 0.000 0.251 69 A C 0.578 178.177 177.584 0.026 0.000 1.089 69 A CA 0.203 52.256 52.037 0.026 0.000 0.779 69 A CB 0.279 19.301 19.000 0.037 0.000 1.022 69 A HN 0.264 nan 8.150 nan 0.000 0.492 70 D N 0.528 120.943 120.400 0.024 0.000 2.394 70 D HA 0.001 4.641 4.640 0.000 0.000 0.226 70 D C 0.767 177.082 176.300 0.025 0.000 0.990 70 D CA 0.536 54.547 54.000 0.018 0.000 0.902 70 D CB 0.148 40.954 40.800 0.010 0.000 1.038 70 D HN 0.592 nan 8.370 nan 0.000 0.499 71 D N 1.051 121.470 120.400 0.032 0.000 2.075 71 D HA -0.133 4.507 4.640 0.000 0.000 0.196 71 D C 1.968 178.305 176.300 0.061 0.000 0.985 71 D CA 1.075 55.096 54.000 0.035 0.000 0.834 71 D CB -0.266 40.554 40.800 0.032 0.000 0.987 71 D HN 0.078 nan 8.370 nan 0.000 0.452 72 Q N 0.772 120.628 119.800 0.092 0.000 2.135 72 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 72 Q C 2.300 178.433 176.000 0.222 0.000 0.981 72 Q CA 0.515 56.423 55.803 0.175 0.000 0.856 72 Q CB -0.497 28.353 28.738 0.186 0.000 0.902 72 Q HN 0.301 nan 8.270 nan 0.000 0.425 73 L N 0.102 121.401 121.223 0.126 0.000 2.093 73 L HA -0.179 4.161 4.340 0.000 0.000 0.208 73 L C 1.988 178.911 176.870 0.089 0.000 1.085 73 L CA 1.426 56.328 54.840 0.104 0.000 0.755 73 L CB -0.053 42.031 42.059 0.041 0.000 0.904 73 L HN 0.101 nan 8.230 nan 0.000 0.435 74 K N -0.418 120.013 120.400 0.051 0.000 2.026 74 K HA -0.179 4.141 4.320 0.000 0.000 0.208 74 K C 2.226 178.844 176.600 0.030 0.000 1.048 74 K CA 1.795 58.094 56.287 0.019 0.000 0.929 74 K CB -0.197 32.306 32.500 0.006 0.000 0.713 74 K HN 0.532 nan 8.250 nan 0.000 0.439 75 S N -0.106 115.613 115.700 0.032 0.000 2.489 75 S HA -0.095 4.375 4.470 0.000 0.000 0.228 75 S C 1.604 176.165 174.600 -0.066 0.000 0.995 75 S CA 0.645 58.831 58.200 -0.023 0.000 0.934 75 S CB -0.237 62.927 63.200 -0.059 0.000 0.771 75 S HN 0.310 nan 8.310 nan 0.000 0.522 76 H N 0.259 119.362 119.070 0.054 0.000 2.551 76 H HA 0.286 4.842 4.556 -0.000 0.000 0.266 76 H C 1.793 177.162 175.328 0.068 0.000 0.964 76 H CA 0.888 56.979 56.048 0.073 0.000 1.180 76 H CB 0.392 30.204 29.762 0.084 0.000 1.408 76 H HN 0.340 nan 8.280 nan 0.000 0.563 77 V N 0.864 120.861 119.914 0.138 0.000 2.719 77 V HA -0.136 3.984 4.120 0.000 0.000 0.252 77 V C 2.598 178.769 176.094 0.129 0.000 1.065 77 V CA 1.050 63.417 62.300 0.113 0.000 1.086 77 V CB -0.158 31.677 31.823 0.019 0.000 0.700 77 V HN 0.158 nan 8.190 nan 0.000 0.467 78 R N 1.554 122.104 120.500 0.084 0.000 2.073 78 R HA -0.002 4.338 4.340 0.000 0.000 0.229 78 R C 2.170 178.505 176.300 0.058 0.000 1.120 78 R CA 1.821 57.963 56.100 0.070 0.000 0.967 78 R CB -1.267 29.050 30.300 0.028 0.000 0.862 78 R HN 0.383 nan 8.270 nan 0.000 0.436 79 G N -0.069 108.757 108.800 0.042 0.000 2.414 79 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 79 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 79 G C 1.611 176.567 174.900 0.093 0.000 1.188 79 G CA 1.059 46.187 45.100 0.046 0.000 0.783 79 G HN 0.481 nan 8.290 nan 0.000 0.537 80 A N 0.688 123.589 122.820 0.135 0.000 1.915 80 A HA -0.133 4.187 4.320 0.000 0.000 0.220 80 A C 2.475 180.124 177.584 0.108 0.000 1.198 80 A CA 1.839 53.957 52.037 0.135 0.000 0.647 80 A CB -0.580 18.510 19.000 0.149 0.000 0.825 80 A HN 0.383 nan 8.150 nan 0.000 0.456 81 L N -0.668 120.623 121.223 0.113 0.000 1.976 81 L HA -0.225 4.115 4.340 0.000 0.000 0.209 81 L C 2.447 179.348 176.870 0.052 0.000 1.071 81 L CA 1.548 56.439 54.840 0.085 0.000 0.746 81 L CB -0.739 41.381 42.059 0.102 0.000 0.890 81 L HN 0.360 nan 8.230 nan 0.000 0.432 82 N N 0.403 119.131 118.700 0.047 0.000 2.137 82 N HA -0.201 4.539 4.740 0.000 0.000 0.190 82 N C 1.655 177.182 175.510 0.028 0.000 1.017 82 N CA 1.649 54.716 53.050 0.027 0.000 0.859 82 N CB -0.424 38.072 38.487 0.014 0.000 1.002 82 N HN 0.365 nan 8.380 nan 0.000 0.428 83 A N -0.551 122.295 122.820 0.044 0.000 2.239 83 A HA 0.345 4.665 4.320 0.000 0.000 0.209 83 A C 1.656 179.264 177.584 0.040 0.000 1.171 83 A CA 1.319 53.385 52.037 0.048 0.000 0.768 83 A CB -0.291 18.754 19.000 0.075 0.000 0.790 83 A HN 0.415 nan 8.150 nan 0.000 0.478 84 G N -2.363 106.458 108.800 0.035 0.000 2.316 84 G HA2 -0.217 3.743 3.960 0.000 0.000 0.203 84 G HA3 -0.217 3.743 3.960 0.000 0.000 0.203 84 G C 0.251 175.167 174.900 0.027 0.000 0.999 84 G CA -0.219 44.896 45.100 0.025 0.000 0.649 84 G HN 0.595 nan 8.290 nan 0.000 0.489 85 C N 3.617 122.943 119.300 0.043 0.000 2.592 85 C HA 0.537 4.997 4.460 0.000 0.000 0.408 85 C C 1.686 176.698 174.990 0.037 0.000 1.436 85 C CA 0.210 59.256 59.018 0.047 0.000 1.595 85 C CB -0.691 27.092 27.740 0.072 0.000 2.487 85 C HN 0.966 nan 8.230 nan 0.000 0.610 86 S N 3.856 119.567 115.700 0.019 0.000 2.593 86 S HA 0.176 4.646 4.470 0.000 0.000 0.269 86 S C 0.977 175.574 174.600 -0.004 0.000 1.334 86 S CA -0.420 57.773 58.200 -0.012 0.000 1.015 86 S CB 0.783 63.973 63.200 -0.017 0.000 0.912 86 S HN 0.768 nan 8.310 nan 0.000 0.541 87 K N 1.231 121.569 120.400 -0.103 0.000 2.020 87 K HA -0.173 4.147 4.320 0.000 0.000 0.212 87 K C 2.460 179.098 176.600 0.064 0.000 1.050 87 K CA 1.996 58.205 56.287 -0.131 0.000 0.929 87 K CB -1.366 30.809 32.500 -0.543 0.000 0.714 87 K HN 0.901 nan 8.250 nan 0.000 0.443 88 D N 1.563 121.971 120.400 0.014 0.000 2.172 88 D HA -0.231 4.409 4.640 0.000 0.000 0.196 88 D C 1.769 178.107 176.300 0.063 0.000 0.999 88 D CA 1.800 55.827 54.000 0.045 0.000 0.856 88 D CB -0.452 40.358 40.800 0.017 0.000 0.934 88 D HN 0.481 nan 8.370 nan 0.000 0.453 89 E N -0.542 119.693 120.200 0.058 0.000 2.072 89 E HA -0.060 4.290 4.350 0.000 0.000 0.191 89 E C 2.386 179.035 176.600 0.081 0.000 0.985 89 E CA 0.591 57.026 56.400 0.058 0.000 0.801 89 E CB 0.016 29.744 29.700 0.048 0.000 0.750 89 E HN 0.492 nan 8.360 nan 0.000 0.452 90 I N 1.646 122.292 120.570 0.127 0.000 2.058 90 I HA -0.284 3.886 4.170 0.000 0.000 0.235 90 I C 2.477 178.661 176.117 0.111 0.000 1.053 90 I CA 1.177 62.564 61.300 0.145 0.000 1.313 90 I CB -1.163 36.999 38.000 0.270 0.000 1.039 90 I HN 0.143 nan 8.210 nan 0.000 0.396 91 I N 0.747 121.408 120.570 0.151 0.000 2.236 91 I HA -0.283 3.887 4.170 0.000 0.000 0.249 91 I C 2.575 178.727 176.117 0.059 0.000 1.102 91 I CA 1.451 62.813 61.300 0.102 0.000 1.365 91 I CB -1.196 36.890 38.000 0.144 0.000 1.051 91 I HN 0.361 nan 8.210 nan 0.000 0.420 92 E N 0.710 120.946 120.200 0.060 0.000 2.085 92 E HA -0.130 4.220 4.350 0.000 0.000 0.194 92 E C 1.237 177.853 176.600 0.026 0.000 0.994 92 E CA 0.628 57.051 56.400 0.038 0.000 0.801 92 E CB -0.356 29.367 29.700 0.038 0.000 0.743 92 E HN 0.455 nan 8.360 nan 0.000 0.453 99 V N -0.478 119.228 119.914 -0.347 0.000 2.488 99 V HA -0.118 4.002 4.120 0.000 0.000 0.246 99 V C 2.138 177.948 176.094 -0.473 0.000 1.046 99 V CA 2.216 64.283 62.300 -0.389 0.000 1.053 99 V CB -0.762 30.777 31.823 -0.474 0.000 0.679 99 V HN 0.628 nan 8.190 nan 0.000 0.458 100 Y N -0.286 119.971 120.300 -0.071 0.000 2.436 100 Y HA 0.356 4.906 4.550 0.000 0.000 0.288 100 Y C 2.257 178.134 175.900 -0.037 0.000 1.112 100 Y CA 0.857 58.931 58.100 -0.043 0.000 1.220 100 Y CB -0.180 38.256 38.460 -0.041 0.000 1.073 100 Y HN 0.168 nan 8.280 nan 0.000 0.552 101 A N -0.612 122.244 122.820 0.059 0.000 2.229 101 A HA 0.573 4.893 4.320 0.000 0.000 0.211 101 A C 1.081 178.666 177.584 0.002 0.000 1.193 101 A CA 0.656 52.711 52.037 0.031 0.000 0.879 101 A CB -0.296 18.719 19.000 0.024 0.000 0.911 101 A HN 0.406 nan 8.150 nan 0.000 0.492 102 G N -1.964 106.810 108.800 -0.043 0.000 2.617 102 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 102 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 102 G C 0.006 174.885 174.900 -0.036 0.000 1.214 102 G CA -0.315 44.787 45.100 0.005 0.000 0.796 102 G HN 0.201 nan 8.290 nan 0.000 0.654 103 F N 1.241 121.185 119.950 -0.008 0.000 2.171 103 F HA 0.062 4.589 4.527 0.000 0.000 0.300 103 F C 0.622 176.421 175.800 -0.001 0.000 1.090 103 F CA 2.411 60.408 58.000 -0.005 0.000 1.293 103 F CB -1.115 37.880 39.000 -0.008 0.000 1.013 103 F HN 0.391 nan 8.300 nan 0.000 0.486 104 P HA -0.187 nan 4.420 nan 0.000 0.216 104 P C 1.479 178.812 177.300 0.054 0.000 1.150 104 P CA 2.137 65.296 63.100 0.097 0.000 0.837 104 P CB -0.159 31.585 31.700 0.075 0.000 0.786 105 A N -0.019 122.821 122.820 0.033 0.000 1.855 105 A HA -0.077 4.243 4.320 0.000 0.000 0.215 105 A C 2.335 179.913 177.584 -0.009 0.000 1.191 105 A CA 2.070 54.112 52.037 0.009 0.000 0.613 105 A CB -1.635 17.366 19.000 0.002 0.000 0.829 105 A HN 0.171 nan 8.150 nan 0.000 0.442 106 A N 0.035 122.832 122.820 -0.038 0.000 1.883 106 A HA -0.113 4.207 4.320 0.000 0.000 0.217 106 A C 2.017 179.589 177.584 -0.019 0.000 1.186 106 A CA 1.766 53.767 52.037 -0.059 0.000 0.624 106 A CB -0.581 18.327 19.000 -0.153 0.000 0.822 106 A HN 0.411 nan 8.150 nan 0.000 0.444 107 I N 0.916 121.499 120.570 0.021 0.000 2.264 107 I HA -0.228 3.942 4.170 0.000 0.000 0.248 107 I C 2.318 178.445 176.117 0.017 0.000 1.111 107 I CA 1.622 62.946 61.300 0.040 0.000 1.382 107 I CB -1.498 36.548 38.000 0.078 0.000 1.060 107 I HN 0.531 nan 8.210 nan 0.000 0.418 108 N N 1.341 120.049 118.700 0.014 0.000 2.244 108 N HA -0.125 4.615 4.740 0.000 0.000 0.183 108 N C 1.797 177.299 175.510 -0.012 0.000 1.016 108 N CA 1.463 54.515 53.050 0.004 0.000 0.866 108 N CB 0.352 38.844 38.487 0.009 0.000 0.980 108 N HN 0.327 nan 8.380 nan 0.000 0.430 109 A N 0.604 123.413 122.820 -0.019 0.000 1.898 109 A HA 0.018 4.338 4.320 0.000 0.000 0.214 109 A C 2.463 180.010 177.584 -0.062 0.000 1.183 109 A CA 0.897 52.913 52.037 -0.035 0.000 0.622 109 A CB -0.643 18.339 19.000 -0.030 0.000 0.824 109 A HN 0.154 nan 8.150 nan 0.000 0.444 110 V N 0.293 120.176 119.914 -0.052 0.000 2.490 110 V HA -0.227 3.893 4.120 0.000 0.000 0.250 110 V C 2.511 178.557 176.094 -0.080 0.000 1.061 110 V CA 1.763 64.021 62.300 -0.070 0.000 1.064 110 V CB -0.728 31.080 31.823 -0.024 0.000 0.670 110 V HN 0.542 nan 8.190 nan 0.000 0.461 111 L N 0.006 121.201 121.223 -0.047 0.000 2.056 111 L HA -0.103 4.237 4.340 0.000 0.000 0.207 111 L C 2.702 179.534 176.870 -0.063 0.000 1.078 111 L CA 1.490 56.307 54.840 -0.038 0.000 0.749 111 L CB -0.736 41.315 42.059 -0.014 0.000 0.901 111 L HN 0.346 nan 8.230 nan 0.000 0.433 112 A N -0.048 122.730 122.820 -0.069 0.000 1.930 112 A HA -0.100 4.220 4.320 0.000 0.000 0.217 112 A C 2.506 180.006 177.584 -0.140 0.000 1.175 112 A CA 1.526 53.518 52.037 -0.075 0.000 0.627 112 A CB -0.574 18.396 19.000 -0.051 0.000 0.815 112 A HN 0.385 nan 8.150 nan 0.000 0.443 113 A N -0.075 122.607 122.820 -0.230 0.000 1.930 113 A HA -0.132 4.188 4.320 0.000 0.000 0.217 113 A C 2.105 179.329 177.584 -0.599 0.000 1.175 113 A CA 1.818 53.568 52.037 -0.480 0.000 0.627 113 A CB -0.453 18.181 19.000 -0.611 0.000 0.815 113 A HN 0.535 nan 8.150 nan 0.000 0.443 114 K N -0.184 120.018 120.400 -0.330 0.000 2.074 114 K HA -0.231 4.089 4.320 0.000 0.000 0.209 114 K C 1.780 178.359 176.600 -0.035 0.000 1.048 114 K CA 1.718 57.932 56.287 -0.121 0.000 0.926 114 K CB -0.165 32.319 32.500 -0.027 0.000 0.713 114 K HN 0.485 nan 8.250 nan 0.000 0.444 115 E N 0.389 120.553 120.200 -0.060 0.000 2.038 115 E HA -0.180 4.170 4.350 0.000 0.000 0.195 115 E C 2.156 178.767 176.600 0.019 0.000 1.000 115 E CA 1.461 57.854 56.400 -0.011 0.000 0.803 115 E CB -0.353 29.334 29.700 -0.022 0.000 0.750 115 E HN 0.188 nan 8.360 nan 0.000 0.448 116 V N 1.301 121.203 119.914 -0.020 0.000 2.407 116 V HA -0.223 3.897 4.120 0.000 0.000 0.248 116 V C 2.231 178.470 176.094 0.243 0.000 1.055 116 V CA 1.479 63.815 62.300 0.060 0.000 1.049 116 V CB -0.559 31.270 31.823 0.010 0.000 0.662 116 V HN 0.085 nan 8.190 nan 0.000 0.455 117 F N 1.021 120.981 119.950 0.016 0.000 2.098 117 F HA -0.004 4.523 4.527 -0.000 0.000 0.294 117 F C 2.031 177.838 175.800 0.011 0.000 1.107 117 F CA 0.663 58.671 58.000 0.014 0.000 1.234 117 F CB -1.680 37.329 39.000 0.015 0.000 1.002 117 F HN 0.296 nan 8.300 nan 0.000 0.472 118 T N 0.048 114.735 114.554 0.222 0.000 2.785 118 T HA -0.096 4.254 4.350 0.000 0.000 0.341 118 T C 0.142 174.901 174.700 0.098 0.000 1.093 118 T CA -0.539 61.633 62.100 0.120 0.000 1.103 118 T CB 0.105 69.019 68.868 0.076 0.000 1.011 118 T HN 0.185 nan 8.240 nan 0.000 0.549 119 E N 1.992 122.230 120.200 0.063 0.000 2.491 119 E HA 0.098 4.448 4.350 0.000 0.000 0.250 119 E C 0.117 176.744 176.600 0.045 0.000 1.061 119 E CA 0.010 56.440 56.400 0.049 0.000 0.942 119 E CB 0.073 29.792 29.700 0.032 0.000 0.957 119 E HN 0.546 nan 8.360 nan 0.000 0.480 120 N N 0.000 118.731 118.700 0.051 0.000 1.763 120 N HA 0.000 4.740 4.740 0.000 0.000 0.220 120 N CA 0.000 53.075 53.050 0.042 0.000 0.885 120 N CB 0.000 38.521 38.487 0.057 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667