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 1oaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPIEESDD RRYDLVGPCK DATA SEQUENCE MIAPILDEIX XXXXXXLTVA KLNIDQNPGT APKYGIRGIP TLLLFKNGEV DATA SEQUENCE AATKVGALSK GQLKEFLDAN LA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 2 D N 1.719 122.111 120.400 -0.014 0.000 2.348 2 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 2 D C 1.111 177.410 176.300 -0.003 0.000 0.998 2 D CA 0.621 54.617 54.000 -0.007 0.000 0.873 2 D CB 0.074 40.870 40.800 -0.008 0.000 0.925 2 D HN 0.386 nan 8.370 nan 0.000 0.524 3 K N 0.276 120.674 120.400 -0.003 0.000 2.444 3 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 3 K C 0.316 176.919 176.600 0.006 0.000 1.024 3 K CA -0.197 56.090 56.287 -0.000 0.000 1.077 3 K CB 0.832 33.331 32.500 -0.001 0.000 0.833 3 K HN 0.035 nan 8.250 nan 0.000 0.517 4 I N 1.866 122.442 120.570 0.010 0.000 2.471 4 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 4 I C 0.021 176.167 176.117 0.048 0.000 1.079 4 I CA -0.489 60.828 61.300 0.028 0.000 1.398 4 I CB 0.431 38.444 38.000 0.022 0.000 1.403 4 I HN -0.061 nan 8.210 nan 0.000 0.530 5 I N 6.810 127.409 120.570 0.047 0.000 2.337 5 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 5 I C 0.174 176.343 176.117 0.086 0.000 1.041 5 I CA -0.542 60.787 61.300 0.048 0.000 1.199 5 I CB 0.210 38.205 38.000 -0.009 0.000 1.370 5 I HN 0.471 nan 8.210 nan 0.000 0.470 6 H N 6.733 125.833 119.070 0.051 0.000 2.848 6 H HA 0.517 5.073 4.556 -0.000 0.000 0.341 6 H C -0.810 174.536 175.328 0.031 0.000 1.060 6 H CA 0.182 56.278 56.048 0.080 0.000 1.444 6 H CB 0.677 30.500 29.762 0.102 0.000 1.446 6 H HN 0.501 nan 8.280 nan 0.000 0.583 7 L N 3.230 124.202 121.223 -0.418 0.000 2.256 7 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 7 L C 0.414 177.146 176.870 -0.231 0.000 1.022 7 L CA -0.972 53.745 54.840 -0.206 0.000 0.828 7 L CB 1.958 43.938 42.059 -0.130 0.000 1.374 7 L HN 0.767 nan 8.230 nan 0.000 0.436 8 T N -4.915 109.630 114.554 -0.016 0.000 2.773 8 T HA 0.298 4.648 4.350 -0.000 0.000 0.278 8 T C 0.143 174.896 174.700 0.090 0.000 1.011 8 T CA -0.551 61.566 62.100 0.028 0.000 1.014 8 T CB 1.705 70.613 68.868 0.067 0.000 1.293 8 T HN 0.529 nan 8.240 nan 0.000 0.554 9 D N 0.436 120.872 120.400 0.061 0.000 2.091 9 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 9 D C 1.365 177.720 176.300 0.091 0.000 0.980 9 D CA 1.224 55.257 54.000 0.056 0.000 0.831 9 D CB -0.068 40.744 40.800 0.020 0.000 0.987 9 D HN 0.599 nan 8.370 nan 0.000 0.460 10 D N 0.057 120.501 120.400 0.073 0.000 2.317 10 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 10 D C 1.116 177.467 176.300 0.086 0.000 0.966 10 D CA 0.389 54.431 54.000 0.071 0.000 0.876 10 D CB 0.118 40.945 40.800 0.045 0.000 0.927 10 D HN -0.049 nan 8.370 nan 0.000 0.519 11 S N -0.542 115.215 115.700 0.095 0.000 2.618 11 S HA 0.104 4.574 4.470 -0.000 0.000 0.242 11 S C 0.781 175.422 174.600 0.068 0.000 0.972 11 S CA -0.539 57.699 58.200 0.064 0.000 1.004 11 S CB -0.396 62.829 63.200 0.042 0.000 0.778 11 S HN 0.053 nan 8.310 nan 0.000 0.459 12 F N 1.801 121.730 119.950 -0.036 0.000 2.446 12 F HA 0.140 4.667 4.527 0.000 0.000 0.292 12 F C 2.167 177.913 175.800 -0.090 0.000 1.096 12 F CA 1.064 59.026 58.000 -0.064 0.000 1.438 12 F CB 0.097 39.094 39.000 -0.006 0.000 1.107 12 F HN 0.419 nan 8.300 nan 0.000 0.546 13 D N -1.103 119.360 120.400 0.106 0.000 2.269 13 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 13 D C 1.341 177.612 176.300 -0.049 0.000 0.963 13 D CA 1.742 55.760 54.000 0.029 0.000 0.864 13 D CB -0.112 40.725 40.800 0.062 0.000 0.936 13 D HN 0.295 nan 8.370 nan 0.000 0.505 14 T N -0.171 114.349 114.554 -0.058 0.000 2.983 14 T HA -0.014 4.335 4.350 -0.000 0.000 0.250 14 T C 1.242 175.873 174.700 -0.115 0.000 1.037 14 T CA 0.896 62.957 62.100 -0.065 0.000 1.142 14 T CB -0.070 68.777 68.868 -0.035 0.000 0.876 14 T HN 0.032 nan 8.240 nan 0.000 0.455 15 D N 0.961 121.256 120.400 -0.175 0.000 2.106 15 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 15 D C 2.215 178.344 176.300 -0.286 0.000 0.977 15 D CA 0.845 54.716 54.000 -0.214 0.000 0.844 15 D CB -0.093 40.562 40.800 -0.242 0.000 1.002 15 D HN 0.201 nan 8.370 nan 0.000 0.461 16 V N -0.182 119.441 119.914 -0.485 0.000 2.690 16 V HA 0.076 4.196 4.120 -0.000 0.000 0.240 16 V C 2.306 178.107 176.094 -0.489 0.000 1.078 16 V CA 0.239 62.206 62.300 -0.555 0.000 1.102 16 V CB -0.510 30.747 31.823 -0.944 0.000 0.800 16 V HN 0.092 nan 8.190 nan 0.000 0.479 17 L N -0.043 120.858 121.223 -0.537 0.000 1.956 17 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 17 L C 1.028 177.821 176.870 -0.129 0.000 1.073 17 L CA 1.569 56.219 54.840 -0.317 0.000 0.762 17 L CB -0.174 41.795 42.059 -0.151 0.000 0.889 17 L HN 0.179 nan 8.230 nan 0.000 0.433 18 K N 0.322 120.660 120.400 -0.104 0.000 2.250 18 K HA 0.496 4.816 4.320 -0.000 0.000 0.285 18 K C -0.569 175.992 176.600 -0.066 0.000 1.097 18 K CA 0.288 56.542 56.287 -0.055 0.000 0.913 18 K CB 1.013 33.491 32.500 -0.037 0.000 1.179 18 K HN 0.251 nan 8.250 nan 0.000 0.462 19 A N 2.198 124.991 122.820 -0.045 0.000 2.529 19 A HA 0.473 4.793 4.320 -0.000 0.000 0.296 19 A C -1.506 176.067 177.584 -0.018 0.000 1.205 19 A CA -0.831 51.181 52.037 -0.042 0.000 0.671 19 A CB 0.963 19.927 19.000 -0.060 0.000 1.301 19 A HN 0.516 nan 8.150 nan 0.000 0.450 20 D N -0.362 120.028 120.400 -0.016 0.000 2.456 20 D HA 0.488 5.128 4.640 -0.000 0.000 0.219 20 D C 0.994 177.293 176.300 -0.001 0.000 1.126 20 D CA 1.722 55.718 54.000 -0.007 0.000 0.890 20 D CB 0.221 41.015 40.800 -0.009 0.000 1.025 20 D HN 1.412 nan 8.370 nan 0.000 0.511 21 G N 3.145 111.949 108.800 0.007 0.000 2.559 21 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.282 21 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.282 21 G C 0.296 175.208 174.900 0.020 0.000 1.177 21 G CA -0.092 45.014 45.100 0.011 0.000 0.960 21 G HN 0.970 nan 8.290 nan 0.000 0.540 22 A N 0.280 123.109 122.820 0.015 0.000 2.309 22 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 22 A C -0.207 177.395 177.584 0.031 0.000 1.165 22 A CA -0.112 51.939 52.037 0.024 0.000 0.821 22 A CB 0.661 19.664 19.000 0.004 0.000 1.102 22 A HN 1.129 nan 8.150 nan 0.000 0.500 23 I N 2.527 123.136 120.570 0.066 0.000 2.644 23 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 23 I C -0.872 175.324 176.117 0.131 0.000 1.180 23 I CA -0.214 61.126 61.300 0.066 0.000 1.040 23 I CB 1.634 39.651 38.000 0.028 0.000 1.255 23 I HN 0.548 nan 8.210 nan 0.000 0.422 24 L N 5.833 127.119 121.223 0.105 0.000 2.335 24 L HA 0.732 5.072 4.340 -0.000 0.000 0.268 24 L C -0.464 176.496 176.870 0.150 0.000 1.016 24 L CA -0.742 54.186 54.840 0.147 0.000 0.805 24 L CB 1.896 44.029 42.059 0.123 0.000 1.311 24 L HN 0.263 nan 8.230 nan 0.000 0.456 25 V N 0.307 120.334 119.914 0.189 0.000 2.509 25 V HA 0.244 4.364 4.120 -0.000 0.000 0.289 25 V C -1.243 174.935 176.094 0.140 0.000 1.026 25 V CA -0.779 61.592 62.300 0.118 0.000 0.872 25 V CB 1.371 33.315 31.823 0.202 0.000 1.017 25 V HN 0.642 nan 8.190 nan 0.000 0.436 26 D N 3.893 124.358 120.400 0.109 0.000 2.352 26 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 26 D C -0.416 175.987 176.300 0.171 0.000 1.224 26 D CA -0.103 54.024 54.000 0.211 0.000 0.879 26 D CB 0.501 41.449 40.800 0.247 0.000 1.057 26 D HN 0.348 nan 8.370 nan 0.000 0.491 27 F N 5.633 125.686 119.950 0.172 0.000 2.605 27 F HA 0.220 4.747 4.527 -0.000 0.000 0.352 27 F C 0.472 176.355 175.800 0.139 0.000 1.236 27 F CA -0.801 57.247 58.000 0.081 0.000 1.267 27 F CB -0.006 39.026 39.000 0.053 0.000 1.632 27 F HN 0.351 nan 8.300 nan 0.000 0.639 28 W N 0.866 122.275 121.300 0.181 0.000 2.225 28 W HA 0.720 5.380 4.660 -0.000 0.000 0.377 28 W C -0.373 176.276 176.519 0.216 0.000 1.418 28 W CA -0.947 56.511 57.345 0.187 0.000 1.562 28 W CB 0.906 30.439 29.460 0.121 0.000 1.297 28 W HN 0.239 nan 8.180 nan 0.000 0.686 29 A N -0.132 122.996 122.820 0.513 0.000 2.504 29 A HA 0.199 4.519 4.320 -0.000 0.000 0.233 29 A C 0.657 178.439 177.584 0.329 0.000 1.079 29 A CA 0.195 52.356 52.037 0.206 0.000 1.080 29 A CB -0.232 18.806 19.000 0.063 0.000 1.144 29 A HN 0.563 nan 8.150 nan 0.000 0.491 30 E N -1.806 118.745 120.200 0.585 0.000 4.067 30 E HA -0.221 4.129 4.350 -0.000 0.000 0.346 30 E C 0.082 176.891 176.600 0.347 0.000 0.613 30 E CA 2.008 58.626 56.400 0.364 0.000 1.252 30 E CB -2.011 27.845 29.700 0.261 0.000 1.731 30 E HN 1.286 nan 8.360 nan 0.000 0.406 31 W N 1.759 123.157 121.300 0.162 0.000 1.603 31 W HA 0.508 5.168 4.660 -0.000 0.000 0.392 31 W C 0.305 176.904 176.519 0.134 0.000 0.661 31 W CA -2.135 55.284 57.345 0.124 0.000 2.021 31 W CB -1.366 28.156 29.460 0.103 0.000 1.759 31 W HN 0.166 nan 8.180 nan 0.000 0.334 32 C N 3.877 123.385 119.300 0.347 0.000 2.551 32 C HA 0.512 4.972 4.460 -0.000 0.000 0.400 32 C C 1.408 176.479 174.990 0.135 0.000 1.460 32 C CA 1.278 60.439 59.018 0.238 0.000 1.447 32 C CB -1.304 26.545 27.740 0.182 0.000 2.401 32 C HN 1.258 nan 8.230 nan 0.000 0.623 33 G N 5.983 114.826 108.800 0.071 0.000 2.472 33 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.217 33 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.217 33 G C -2.098 172.703 174.900 -0.165 0.000 2.125 33 G CA -0.092 44.997 45.100 -0.017 0.000 1.637 33 G HN 0.790 nan 8.290 nan 0.000 0.548 34 P HA 0.039 nan 4.420 nan 0.000 0.275 34 P C 0.309 177.254 177.300 -0.592 0.000 1.181 34 P CA 1.556 64.309 63.100 -0.577 0.000 0.771 34 P CB 0.105 31.101 31.700 -1.173 0.000 0.762 35 I N -0.992 119.282 120.570 -0.493 0.000 3.502 35 I HA 0.301 4.471 4.170 -0.000 0.000 0.302 35 I C 1.179 177.137 176.117 -0.265 0.000 1.170 35 I CA -0.170 60.948 61.300 -0.302 0.000 0.953 35 I CB 0.776 38.657 38.000 -0.198 0.000 1.475 35 I HN 0.206 nan 8.210 nan 0.000 0.657 36 E N -0.003 120.131 120.200 -0.109 0.000 2.307 36 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 36 E C 1.563 178.170 176.600 0.012 0.000 0.967 36 E CA 0.209 56.607 56.400 -0.004 0.000 1.042 36 E CB -0.650 29.056 29.700 0.011 0.000 1.126 36 E HN 0.748 nan 8.360 nan 0.000 0.484 37 E N 1.468 121.661 120.200 -0.012 0.000 2.045 37 E HA -0.152 4.198 4.350 -0.000 0.000 0.212 37 E C 0.583 177.187 176.600 0.008 0.000 1.039 37 E CA 0.983 57.381 56.400 -0.004 0.000 0.860 37 E CB -0.146 29.543 29.700 -0.018 0.000 0.776 37 E HN -0.024 nan 8.360 nan 0.000 0.467 38 S N 1.431 117.128 115.700 -0.006 0.000 2.399 38 S HA 0.013 4.483 4.470 -0.000 0.000 0.301 38 S C 0.001 174.609 174.600 0.012 0.000 1.093 38 S CA -0.434 57.769 58.200 0.006 0.000 1.077 38 S CB 0.485 63.681 63.200 -0.007 0.000 0.980 38 S HN 0.301 nan 8.310 nan 0.000 0.494 39 D N 3.545 123.981 120.400 0.061 0.000 2.856 39 D HA 0.053 4.693 4.640 -0.000 0.000 0.242 39 D C -0.119 176.247 176.300 0.110 0.000 1.226 39 D CA -0.168 53.906 54.000 0.123 0.000 0.855 39 D CB 0.265 41.202 40.800 0.228 0.000 1.065 39 D HN 0.398 nan 8.370 nan 0.000 0.462 40 D N 0.097 120.529 120.400 0.053 0.000 2.454 40 D HA 0.115 4.755 4.640 -0.000 0.000 0.219 40 D C 0.129 176.452 176.300 0.037 0.000 1.081 40 D CA 0.142 54.172 54.000 0.052 0.000 0.867 40 D CB 0.655 41.475 40.800 0.033 0.000 1.054 40 D HN 0.196 nan 8.370 nan 0.000 0.500 41 R N 1.319 121.818 120.500 -0.002 0.000 2.335 41 R HA 0.424 4.764 4.340 -0.000 0.000 0.302 41 R C 0.017 176.273 176.300 -0.074 0.000 1.147 41 R CA -0.372 55.712 56.100 -0.028 0.000 1.111 41 R CB 1.543 31.807 30.300 -0.060 0.000 1.122 41 R HN 0.034 nan 8.270 nan 0.000 0.557 42 R N 0.493 120.993 120.500 0.001 0.000 2.766 42 R HA 0.373 4.713 4.340 -0.000 0.000 0.270 42 R C -1.744 174.709 176.300 0.254 0.000 1.035 42 R CA -0.827 55.262 56.100 -0.018 0.000 0.911 42 R CB 1.327 31.540 30.300 -0.145 0.000 1.243 42 R HN 0.224 nan 8.270 nan 0.000 0.460 43 Y N 0.914 121.190 120.300 -0.039 0.000 2.359 43 Y HA 0.273 4.823 4.550 -0.000 0.000 0.336 43 Y C -0.817 175.119 175.900 0.060 0.000 1.098 43 Y CA -1.175 56.934 58.100 0.015 0.000 1.272 43 Y CB 1.608 40.057 38.460 -0.018 0.000 1.112 43 Y HN 0.747 nan 8.280 nan 0.000 0.481 44 D N 2.931 123.339 120.400 0.013 0.000 2.354 44 D HA 0.015 4.655 4.640 -0.000 0.000 0.209 44 D C 2.049 178.337 176.300 -0.021 0.000 1.015 44 D CA 0.551 54.592 54.000 0.068 0.000 0.867 44 D CB 0.408 41.265 40.800 0.094 0.000 0.933 44 D HN 0.582 nan 8.370 nan 0.000 0.520 45 L N -0.255 120.850 121.223 -0.198 0.000 1.943 45 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 45 L C 1.528 178.367 176.870 -0.051 0.000 1.074 45 L CA 0.367 55.095 54.840 -0.188 0.000 0.759 45 L CB -1.398 40.423 42.059 -0.396 0.000 0.888 45 L HN -0.179 nan 8.230 nan 0.000 0.433 46 V N 1.144 121.069 119.914 0.018 0.000 3.020 46 V HA -0.117 4.003 4.120 -0.000 0.000 0.266 46 V C 1.125 177.257 176.094 0.063 0.000 1.583 46 V CA 1.585 63.947 62.300 0.102 0.000 1.531 46 V CB 0.644 32.580 31.823 0.188 0.000 0.913 46 V HN 0.622 nan 8.190 nan 0.000 0.530 47 G N 5.751 114.584 108.800 0.054 0.000 4.716 47 G HA2 0.442 4.402 3.960 -0.000 0.000 0.282 47 G HA3 0.442 4.402 3.960 -0.000 0.000 0.282 47 G C -1.269 173.654 174.900 0.038 0.000 1.173 47 G CA 0.281 45.405 45.100 0.040 0.000 0.913 47 G HN 0.751 nan 8.290 nan 0.000 0.566 48 P HA 0.181 nan 4.420 nan 0.000 0.261 48 P C 0.597 177.921 177.300 0.040 0.000 1.268 48 P CA -0.363 62.760 63.100 0.038 0.000 0.833 48 P CB 0.113 31.836 31.700 0.038 0.000 1.231 49 C N 2.720 122.049 119.300 0.049 0.000 1.986 49 C HA -0.047 4.413 4.460 -0.000 0.000 0.404 49 C C 1.245 176.252 174.990 0.028 0.000 1.551 49 C CA -0.286 58.761 59.018 0.048 0.000 1.457 49 C CB -1.670 26.097 27.740 0.045 0.000 2.639 49 C HN 0.366 nan 8.230 nan 0.000 0.590 50 K N 2.275 122.693 120.400 0.030 0.000 2.778 50 K HA 0.374 4.694 4.320 -0.000 0.000 0.238 50 K C 0.244 176.846 176.600 0.004 0.000 1.233 50 K CA -0.347 55.953 56.287 0.022 0.000 1.195 50 K CB 0.005 32.528 32.500 0.038 0.000 1.743 50 K HN 0.416 nan 8.250 nan 0.000 0.418 51 M N 1.574 121.164 119.600 -0.017 0.000 2.740 51 M HA 0.148 4.628 4.480 -0.000 0.000 0.230 51 M C 0.547 176.830 176.300 -0.027 0.000 1.100 51 M CA -0.105 55.169 55.300 -0.044 0.000 1.047 51 M CB -0.678 31.880 32.600 -0.069 0.000 1.652 51 M HN 0.517 nan 8.290 nan 0.000 0.528 52 I N -0.886 119.681 120.570 -0.006 0.000 2.707 52 I HA -0.337 3.833 4.170 -0.000 0.000 0.266 52 I C 2.234 178.355 176.117 0.007 0.000 1.215 52 I CA 1.123 62.425 61.300 0.004 0.000 1.442 52 I CB -1.144 36.866 38.000 0.017 0.000 1.108 52 I HN 0.342 nan 8.210 nan 0.000 0.464 53 A N 1.305 124.127 122.820 0.003 0.000 1.933 53 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 53 A C -0.194 177.389 177.584 -0.001 0.000 1.175 53 A CA 1.226 53.268 52.037 0.009 0.000 0.628 53 A CB -1.764 17.242 19.000 0.010 0.000 0.814 53 A HN 0.335 nan 8.150 nan 0.000 0.444 54 P HA 0.049 nan 4.420 nan 0.000 0.251 54 P C 0.474 177.769 177.300 -0.008 0.000 1.251 54 P CA 0.763 63.853 63.100 -0.016 0.000 0.763 54 P CB -0.050 31.632 31.700 -0.029 0.000 1.067 55 I N -3.226 117.343 120.570 -0.001 0.000 4.399 55 I HA 0.024 4.194 4.170 -0.000 0.000 0.301 55 I C 1.435 177.556 176.117 0.007 0.000 1.198 55 I CA 0.118 61.419 61.300 0.002 0.000 1.315 55 I CB -0.218 37.783 38.000 0.003 0.000 1.452 55 I HN -0.193 nan 8.210 nan 0.000 0.457 56 L N 0.455 121.686 121.223 0.013 0.000 2.341 56 L HA 0.095 4.435 4.340 -0.000 0.000 0.214 56 L C 1.588 178.467 176.870 0.015 0.000 1.115 56 L CA 1.062 55.913 54.840 0.018 0.000 0.820 56 L CB -0.825 41.252 42.059 0.030 0.000 0.944 56 L HN 0.027 nan 8.230 nan 0.000 0.452 57 D N 0.675 121.083 120.400 0.013 0.000 2.144 57 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 57 D C 2.162 178.465 176.300 0.005 0.000 0.984 57 D CA 1.127 55.133 54.000 0.009 0.000 0.834 57 D CB -0.024 40.781 40.800 0.007 0.000 0.955 57 D HN 0.431 nan 8.370 nan 0.000 0.465 58 E N 0.080 120.282 120.200 0.003 0.000 2.216 58 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 58 E C 1.326 177.927 176.600 0.002 0.000 0.988 58 E CA 0.129 56.530 56.400 0.001 0.000 0.834 58 E CB 0.493 30.192 29.700 -0.001 0.000 0.772 58 E HN 0.351 nan 8.360 nan 0.000 0.479 68 T N 0.583 115.139 114.554 0.002 0.000 2.855 68 T HA 0.787 5.137 4.350 -0.000 0.000 0.281 68 T C -1.126 173.580 174.700 0.010 0.000 1.007 68 T CA -0.429 61.671 62.100 0.001 0.000 1.009 68 T CB 1.904 70.765 68.868 -0.011 0.000 0.983 68 T HN 0.534 nan 8.240 nan 0.000 0.455 69 V N 2.372 122.294 119.914 0.012 0.000 2.588 69 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 69 V C 0.225 176.328 176.094 0.015 0.000 1.042 69 V CA -0.724 61.592 62.300 0.026 0.000 0.877 69 V CB 1.606 33.455 31.823 0.042 0.000 0.996 69 V HN 1.097 nan 8.190 nan 0.000 0.425 70 A N 4.889 127.711 122.820 0.004 0.000 2.378 70 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 70 A C -0.293 177.310 177.584 0.032 0.000 1.250 70 A CA -0.573 51.453 52.037 -0.020 0.000 0.915 70 A CB 1.187 20.120 19.000 -0.111 0.000 1.402 70 A HN 0.701 nan 8.150 nan 0.000 0.502 71 K N -0.710 119.711 120.400 0.035 0.000 2.575 71 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 71 K C -2.245 174.382 176.600 0.045 0.000 0.953 71 K CA -0.237 56.178 56.287 0.213 0.000 0.840 71 K CB 1.868 34.619 32.500 0.418 0.000 1.303 71 K HN 0.561 nan 8.250 nan 0.000 0.438 72 L N 1.944 122.998 121.223 -0.282 0.000 2.333 72 L HA 0.564 4.904 4.340 -0.000 0.000 0.263 72 L C -1.173 175.033 176.870 -1.107 0.000 1.014 72 L CA -0.567 53.916 54.840 -0.594 0.000 0.820 72 L CB 2.007 43.718 42.059 -0.581 0.000 1.352 72 L HN 0.549 nan 8.230 nan 0.000 0.421 73 N N 2.131 120.310 118.700 -0.868 0.000 2.448 73 N HA 0.223 4.963 4.740 -0.000 0.000 0.279 73 N C 0.324 175.614 175.510 -0.366 0.000 1.025 73 N CA -0.396 52.133 53.050 -0.869 0.000 0.898 73 N CB 1.647 39.582 38.487 -0.919 0.000 1.303 73 N HN 0.667 nan 8.380 nan 0.000 0.495 74 I N 0.535 120.984 120.570 -0.202 0.000 2.928 74 I HA 0.130 4.300 4.170 -0.000 0.000 0.266 74 I C 1.058 177.126 176.117 -0.082 0.000 1.234 74 I CA 0.774 62.044 61.300 -0.049 0.000 1.483 74 I CB -0.009 38.049 38.000 0.097 0.000 1.097 74 I HN 0.243 nan 8.210 nan 0.000 0.455 75 D N 1.388 121.680 120.400 -0.180 0.000 2.219 75 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 75 D C 1.799 178.022 176.300 -0.128 0.000 0.970 75 D CA 1.256 55.136 54.000 -0.201 0.000 0.851 75 D CB -0.059 40.542 40.800 -0.331 0.000 0.943 75 D HN 0.638 nan 8.370 nan 0.000 0.488 76 Q N -0.343 119.386 119.800 -0.119 0.000 2.247 76 Q HA 0.168 4.508 4.340 -0.000 0.000 0.211 76 Q C -0.070 175.902 176.000 -0.048 0.000 0.861 76 Q CA 0.085 55.849 55.803 -0.065 0.000 0.949 76 Q CB 0.904 29.622 28.738 -0.034 0.000 1.115 76 Q HN 0.057 nan 8.270 nan 0.000 0.507 77 N N 0.979 119.640 118.700 -0.065 0.000 2.726 77 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 77 N C -2.583 172.916 175.510 -0.019 0.000 1.530 77 N CA -0.810 52.216 53.050 -0.041 0.000 0.772 77 N CB 1.588 40.037 38.487 -0.063 0.000 1.220 77 N HN -0.003 nan 8.380 nan 0.000 0.508 78 P HA 0.119 nan 4.420 nan 0.000 0.249 78 P C 1.288 178.589 177.300 0.001 0.000 1.241 78 P CA 0.416 63.517 63.100 0.002 0.000 0.781 78 P CB 0.198 31.897 31.700 -0.002 0.000 1.088 79 G N -1.127 107.670 108.800 -0.005 0.000 2.656 79 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 79 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 79 G C 1.265 176.151 174.900 -0.023 0.000 1.137 79 G CA 0.470 45.561 45.100 -0.015 0.000 0.802 79 G HN 0.132 nan 8.290 nan 0.000 0.527 80 T N 1.560 116.107 114.554 -0.011 0.000 2.770 80 T HA 0.137 4.487 4.350 -0.000 0.000 0.258 80 T C 2.852 177.603 174.700 0.085 0.000 1.039 80 T CA 1.263 63.348 62.100 -0.026 0.000 1.143 80 T CB -0.254 68.574 68.868 -0.067 0.000 0.866 80 T HN 0.281 nan 8.240 nan 0.000 0.428 81 A N 2.176 125.054 122.820 0.096 0.000 1.902 81 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 81 A C 0.050 177.625 177.584 -0.015 0.000 1.181 81 A CA 1.207 53.244 52.037 0.001 0.000 0.623 81 A CB -1.619 17.362 19.000 -0.030 0.000 0.818 81 A HN 0.361 nan 8.150 nan 0.000 0.443 82 P HA -0.157 nan 4.420 nan 0.000 0.219 82 P C 1.054 178.308 177.300 -0.077 0.000 1.146 82 P CA 1.324 64.399 63.100 -0.040 0.000 0.808 82 P CB -0.069 31.610 31.700 -0.035 0.000 0.779 83 K N -1.430 118.897 120.400 -0.120 0.000 2.097 83 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 83 K C 1.289 177.647 176.600 -0.403 0.000 1.050 83 K CA 1.409 57.510 56.287 -0.310 0.000 0.938 83 K CB -0.419 31.776 32.500 -0.508 0.000 0.718 83 K HN 0.302 nan 8.250 nan 0.000 0.442 84 Y N -0.160 120.092 120.300 -0.080 0.000 2.485 84 Y HA 0.226 4.776 4.550 -0.000 0.000 0.260 84 Y C 1.098 176.934 175.900 -0.107 0.000 1.173 84 Y CA 0.015 58.069 58.100 -0.077 0.000 1.252 84 Y CB 0.671 39.085 38.460 -0.077 0.000 1.123 84 Y HN 0.192 nan 8.280 nan 0.000 0.524 85 G N 1.363 110.160 108.800 -0.005 0.000 2.221 85 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 85 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 85 G C -0.053 174.808 174.900 -0.065 0.000 1.041 85 G CA -0.095 44.983 45.100 -0.037 0.000 0.807 85 G HN 0.403 nan 8.290 nan 0.000 0.502 86 I N 0.602 121.107 120.570 -0.109 0.000 2.460 86 I HA 0.112 4.282 4.170 -0.000 0.000 0.297 86 I C 1.877 177.924 176.117 -0.117 0.000 1.139 86 I CA -0.155 61.037 61.300 -0.180 0.000 1.340 86 I CB 0.319 38.087 38.000 -0.387 0.000 1.444 86 I HN 0.168 nan 8.210 nan 0.000 0.557 87 R N 4.245 124.690 120.500 -0.091 0.000 2.299 87 R HA 0.220 4.560 4.340 -0.000 0.000 0.197 87 R C 0.767 177.023 176.300 -0.072 0.000 0.971 87 R CA -0.007 56.052 56.100 -0.068 0.000 1.030 87 R CB 0.252 30.515 30.300 -0.060 0.000 0.932 87 R HN 0.747 nan 8.270 nan 0.000 0.477 88 G N 1.070 109.820 108.800 -0.084 0.000 2.667 88 G HA2 0.429 4.389 3.960 -0.000 0.000 0.294 88 G HA3 0.429 4.389 3.960 -0.000 0.000 0.294 88 G C -1.258 173.602 174.900 -0.067 0.000 1.467 88 G CA -0.812 44.237 45.100 -0.085 0.000 0.852 88 G HN 0.100 nan 8.290 nan 0.000 0.521 89 I N -0.811 119.734 120.570 -0.041 0.000 2.982 89 I HA 0.890 5.060 4.170 -0.000 0.000 0.312 89 I C -2.500 173.627 176.117 0.017 0.000 1.041 89 I CA -3.016 58.306 61.300 0.037 0.000 1.053 89 I CB 2.359 40.452 38.000 0.155 0.000 1.248 89 I HN 0.276 nan 8.210 nan 0.000 0.471 90 P HA 0.222 nan 4.420 nan 0.000 0.287 90 P C -1.054 176.302 177.300 0.094 0.000 1.281 90 P CA -0.060 63.126 63.100 0.143 0.000 0.781 90 P CB 0.803 32.604 31.700 0.167 0.000 0.903 91 T N 4.636 119.260 114.554 0.117 0.000 2.770 91 T HA 0.349 4.699 4.350 -0.000 0.000 0.283 91 T C 0.303 175.103 174.700 0.167 0.000 0.988 91 T CA -0.494 61.637 62.100 0.052 0.000 0.957 91 T CB 0.475 69.300 68.868 -0.072 0.000 0.930 91 T HN 0.217 nan 8.240 nan 0.000 0.443 92 L N 4.519 125.804 121.223 0.104 0.000 2.302 92 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 92 L C -0.569 176.398 176.870 0.163 0.000 1.090 92 L CA -0.711 54.230 54.840 0.169 0.000 0.866 92 L CB 0.171 42.310 42.059 0.134 0.000 1.244 92 L HN 0.356 nan 8.230 nan 0.000 0.435 93 L N 4.305 125.648 121.223 0.200 0.000 2.265 93 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 93 L C -0.119 176.781 176.870 0.050 0.000 1.058 93 L CA -0.153 54.727 54.840 0.067 0.000 0.809 93 L CB 1.381 43.435 42.059 -0.008 0.000 1.179 93 L HN 0.350 nan 8.230 nan 0.000 0.429 94 L N 5.242 126.471 121.223 0.010 0.000 2.261 94 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 94 L C -0.897 175.916 176.870 -0.095 0.000 1.059 94 L CA 0.299 55.154 54.840 0.025 0.000 0.816 94 L CB -0.062 42.021 42.059 0.040 0.000 1.191 94 L HN 0.283 nan 8.230 nan 0.000 0.431 95 F N 5.400 125.379 119.950 0.048 0.000 2.377 95 F HA 0.373 4.900 4.527 -0.000 0.000 0.360 95 F C 0.632 176.443 175.800 0.018 0.000 1.147 95 F CA -0.164 57.858 58.000 0.036 0.000 1.170 95 F CB 0.320 39.330 39.000 0.016 0.000 1.339 95 F HN 0.323 nan 8.300 nan 0.000 0.552 96 K N 3.159 123.650 120.400 0.151 0.000 2.293 96 K HA 0.206 4.526 4.320 -0.000 0.000 0.267 96 K C -0.092 176.577 176.600 0.115 0.000 1.010 96 K CA -0.362 55.984 56.287 0.100 0.000 0.875 96 K CB 0.819 33.344 32.500 0.041 0.000 1.106 96 K HN 0.597 nan 8.250 nan 0.000 0.450 97 N N 2.024 120.785 118.700 0.102 0.000 2.740 97 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 97 N C 0.391 175.978 175.510 0.128 0.000 1.062 97 N CA 1.133 54.236 53.050 0.089 0.000 0.704 97 N CB -1.193 37.332 38.487 0.063 0.000 0.968 97 N HN 1.003 nan 8.380 nan 0.000 0.547 98 G N -1.439 107.472 108.800 0.185 0.000 2.198 98 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 98 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 98 G C -0.043 175.081 174.900 0.373 0.000 1.025 98 G CA 0.917 46.162 45.100 0.242 0.000 0.769 98 G HN 0.663 nan 8.290 nan 0.000 0.507 99 E N -2.036 118.388 120.200 0.374 0.000 2.433 99 E HA 0.668 5.018 4.350 -0.000 0.000 0.264 99 E C -0.882 175.740 176.600 0.037 0.000 0.960 99 E CA -0.809 55.734 56.400 0.238 0.000 0.866 99 E CB 2.126 31.907 29.700 0.134 0.000 1.615 99 E HN 0.224 nan 8.360 nan 0.000 0.442 100 V N 1.481 121.356 119.914 -0.064 0.000 2.444 100 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 100 V C 0.506 176.564 176.094 -0.061 0.000 1.022 100 V CA -0.049 62.143 62.300 -0.181 0.000 0.850 100 V CB 1.004 32.683 31.823 -0.240 0.000 0.992 100 V HN 0.871 nan 8.190 nan 0.000 0.426 101 A N 4.037 126.829 122.820 -0.046 0.000 1.862 101 A HA 0.776 5.096 4.320 -0.000 0.000 0.211 101 A C 1.010 178.608 177.584 0.022 0.000 1.220 101 A CA 1.027 53.058 52.037 -0.010 0.000 0.616 101 A CB 0.022 19.007 19.000 -0.024 0.000 0.878 101 A HN 1.283 nan 8.150 nan 0.000 0.453 102 A N -1.268 121.594 122.820 0.070 0.000 2.572 102 A HA 0.634 4.954 4.320 -0.000 0.000 0.295 102 A C -0.292 177.452 177.584 0.266 0.000 1.072 102 A CA 0.153 52.304 52.037 0.190 0.000 0.691 102 A CB 0.765 19.953 19.000 0.314 0.000 1.291 102 A HN 0.824 nan 8.150 nan 0.000 0.404 103 T N -0.620 114.018 114.554 0.141 0.000 2.912 103 T HA 0.774 5.124 4.350 -0.000 0.000 0.288 103 T C -0.691 173.880 174.700 -0.215 0.000 1.030 103 T CA -0.788 61.316 62.100 0.005 0.000 1.020 103 T CB 1.833 70.677 68.868 -0.038 0.000 1.056 103 T HN 0.641 nan 8.240 nan 0.000 0.480 104 K N 2.485 122.692 120.400 -0.322 0.000 2.690 104 K HA 0.425 4.745 4.320 -0.000 0.000 0.243 104 K C -0.925 175.531 176.600 -0.240 0.000 0.982 104 K CA -0.645 55.349 56.287 -0.489 0.000 0.955 104 K CB 1.435 33.347 32.500 -0.980 0.000 1.185 104 K HN 0.773 nan 8.250 nan 0.000 0.467 105 V N -0.355 119.454 119.914 -0.174 0.000 2.532 105 V HA 0.902 5.022 4.120 -0.000 0.000 0.295 105 V C 0.320 176.358 176.094 -0.093 0.000 1.041 105 V CA 0.045 62.280 62.300 -0.108 0.000 0.926 105 V CB 1.051 32.820 31.823 -0.090 0.000 0.992 105 V HN 0.866 nan 8.190 nan 0.000 0.457 106 G N 2.445 111.207 108.800 -0.064 0.000 3.445 106 G HA2 0.339 4.299 3.960 -0.000 0.000 0.680 106 G HA3 0.339 4.299 3.960 -0.000 0.000 0.680 106 G C 0.091 174.966 174.900 -0.041 0.000 0.972 106 G CA -0.122 44.947 45.100 -0.050 0.000 0.798 106 G HN 2.239 nan 8.290 nan 0.000 0.461 107 A N 2.607 125.417 122.820 -0.016 0.000 2.536 107 A HA 0.705 5.025 4.320 -0.000 0.000 0.234 107 A C 0.999 178.578 177.584 -0.007 0.000 1.076 107 A CA 0.987 53.024 52.037 -0.001 0.000 0.769 107 A CB 0.276 19.289 19.000 0.021 0.000 1.020 107 A HN 2.343 nan 8.150 nan 0.000 0.508 108 L N -0.776 120.448 121.223 0.002 0.000 2.479 108 L HA 0.787 5.127 4.340 -0.000 0.000 0.255 108 L C 0.019 176.900 176.870 0.018 0.000 1.026 108 L CA -0.461 54.381 54.840 0.004 0.000 0.842 108 L CB 1.561 43.616 42.059 -0.006 0.000 1.444 108 L HN 0.869 nan 8.230 nan 0.000 0.409 109 S N 0.325 116.036 115.700 0.019 0.000 2.625 109 S HA 0.212 4.682 4.470 -0.000 0.000 0.262 109 S C 0.797 175.415 174.600 0.029 0.000 1.223 109 S CA 0.150 58.363 58.200 0.022 0.000 0.993 109 S CB 0.924 64.134 63.200 0.018 0.000 1.051 109 S HN 0.908 nan 8.310 nan 0.000 0.562 110 K N -0.169 120.247 120.400 0.027 0.000 2.155 110 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 110 K C 2.025 178.645 176.600 0.034 0.000 1.052 110 K CA 1.016 57.321 56.287 0.030 0.000 0.948 110 K CB -1.018 31.496 32.500 0.023 0.000 0.728 110 K HN 0.791 nan 8.250 nan 0.000 0.448 111 G N 0.313 109.131 108.800 0.029 0.000 2.448 111 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 111 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 111 G C 1.134 176.058 174.900 0.040 0.000 1.135 111 G CA 0.224 45.342 45.100 0.030 0.000 0.784 111 G HN 0.358 nan 8.290 nan 0.000 0.543 112 Q N -0.864 118.962 119.800 0.044 0.000 2.339 112 Q HA 0.205 4.545 4.340 -0.000 0.000 0.205 112 Q C 2.173 178.228 176.000 0.091 0.000 0.925 112 Q CA 0.011 55.847 55.803 0.055 0.000 0.898 112 Q CB -0.009 28.749 28.738 0.034 0.000 1.013 112 Q HN 0.361 nan 8.270 nan 0.000 0.504 113 L N 1.322 122.599 121.223 0.090 0.000 2.217 113 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 113 L C 1.863 178.816 176.870 0.139 0.000 1.107 113 L CA 1.705 56.627 54.840 0.137 0.000 0.783 113 L CB -0.186 41.934 42.059 0.103 0.000 0.919 113 L HN -0.040 nan 8.230 nan 0.000 0.442 114 K N -0.638 119.814 120.400 0.088 0.000 2.062 114 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 114 K C 2.009 178.646 176.600 0.063 0.000 1.051 114 K CA 1.197 57.520 56.287 0.060 0.000 0.941 114 K CB 0.021 32.544 32.500 0.039 0.000 0.719 114 K HN 0.344 nan 8.250 nan 0.000 0.440 115 E N -0.412 119.838 120.200 0.083 0.000 2.118 115 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 115 E C 1.681 178.359 176.600 0.129 0.000 0.992 115 E CA 1.111 57.563 56.400 0.086 0.000 0.804 115 E CB -0.030 29.720 29.700 0.083 0.000 0.741 115 E HN 0.299 nan 8.360 nan 0.000 0.458 116 F N 0.593 120.548 119.950 0.009 0.000 2.187 116 F HA -0.095 4.432 4.527 0.000 0.000 0.295 116 F C 1.913 177.718 175.800 0.009 0.000 1.091 116 F CA 0.710 58.715 58.000 0.009 0.000 1.308 116 F CB 0.096 39.103 39.000 0.011 0.000 1.030 116 F HN -0.076 nan 8.300 nan 0.000 0.487 117 L N 0.223 121.350 121.223 -0.161 0.000 2.005 117 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 117 L C 1.799 178.560 176.870 -0.182 0.000 1.072 117 L CA 1.442 56.131 54.840 -0.252 0.000 0.744 117 L CB -0.752 41.259 42.059 -0.080 0.000 0.895 117 L HN 0.060 nan 8.230 nan 0.000 0.433 118 D N 0.219 120.568 120.400 -0.085 0.000 2.351 118 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 118 D C 1.372 177.636 176.300 -0.061 0.000 0.968 118 D CA 0.923 54.889 54.000 -0.056 0.000 0.899 118 D CB 0.071 40.858 40.800 -0.020 0.000 0.907 118 D HN 0.267 nan 8.370 nan 0.000 0.514 119 A N -0.197 122.572 122.820 -0.084 0.000 2.577 119 A HA 0.195 4.515 4.320 -0.000 0.000 0.280 119 A C 1.200 178.714 177.584 -0.117 0.000 1.331 119 A CA -0.237 51.759 52.037 -0.069 0.000 0.935 119 A CB 0.018 19.006 19.000 -0.021 0.000 1.082 119 A HN 0.032 nan 8.150 nan 0.000 0.525 120 N N -1.510 117.097 118.700 -0.155 0.000 1.963 120 N HA 0.040 4.780 4.740 -0.000 0.000 0.244 120 N C 0.923 176.359 175.510 -0.123 0.000 1.288 120 N CA 0.506 53.452 53.050 -0.174 0.000 0.800 120 N CB 0.386 38.672 38.487 -0.335 0.000 1.293 120 N HN 0.361 nan 8.380 nan 0.000 0.483 121 L N 0.540 121.699 121.223 -0.108 0.000 2.185 121 L HA 0.562 4.902 4.340 -0.000 0.000 0.198 121 L C 0.977 177.819 176.870 -0.047 0.000 1.079 121 L CA 0.820 55.618 54.840 -0.070 0.000 0.780 121 L CB -0.235 41.786 42.059 -0.063 0.000 0.955 121 L HN -0.020 nan 8.230 nan 0.000 0.462 122 A N 0.000 122.794 122.820 -0.043 0.000 2.254 122 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 122 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 122 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486