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_D DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTEND P 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 0.000 176.660 176.600 0.100 0.000 1.382 2 E CA 0.000 56.447 56.400 0.079 0.000 0.976 2 E CB 0.000 29.726 29.700 0.044 0.000 0.812 3 R N 0.125 120.711 120.500 0.143 0.000 2.390 3 R HA 0.014 4.354 4.340 -0.000 0.000 0.201 3 R C 1.454 177.835 176.300 0.136 0.000 0.908 3 R CA 0.974 57.141 56.100 0.112 0.000 1.480 3 R CB -0.642 29.718 30.300 0.099 0.000 1.681 3 R HN 0.803 nan 8.270 nan 0.000 0.464 4 Y N 3.027 123.343 120.300 0.027 0.000 2.150 4 Y HA -0.419 4.131 4.550 -0.000 0.000 0.264 4 Y C 2.386 178.271 175.900 -0.026 0.000 1.278 4 Y CA 3.047 61.153 58.100 0.010 0.000 1.089 4 Y CB -0.296 38.163 38.460 -0.001 0.000 0.903 4 Y HN 0.161 nan 8.280 nan 0.000 0.513 5 R N 0.918 121.468 120.500 0.084 0.000 2.096 5 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 5 R C 2.575 178.831 176.300 -0.074 0.000 1.127 5 R CA 1.826 57.900 56.100 -0.043 0.000 0.968 5 R CB -0.668 29.674 30.300 0.071 0.000 0.861 5 R HN 0.590 nan 8.270 nan 0.000 0.440 6 R N -0.392 120.099 120.500 -0.016 0.000 2.170 6 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 6 R C 0.461 176.745 176.300 -0.026 0.000 1.145 6 R CA 1.516 57.612 56.100 -0.007 0.000 0.984 6 R CB -0.316 29.997 30.300 0.022 0.000 0.869 6 R HN 0.289 nan 8.270 nan 0.000 0.455 10 I N 1.258 121.764 120.570 -0.108 0.000 2.086 10 I HA -0.086 4.084 4.170 -0.000 0.000 0.233 10 I C 2.315 178.336 176.117 -0.161 0.000 1.060 10 I CA 0.992 62.250 61.300 -0.070 0.000 1.326 10 I CB -1.147 36.858 38.000 0.009 0.000 1.067 10 I HN 0.184 nan 8.210 nan 0.000 0.398 11 L N 1.567 122.589 121.223 -0.335 0.000 1.978 11 L HA -0.269 4.071 4.340 -0.000 0.000 0.218 11 L C 2.244 178.937 176.870 -0.294 0.000 1.075 11 L CA 1.961 56.502 54.840 -0.497 0.000 0.767 11 L CB -1.272 40.345 42.059 -0.737 0.000 0.890 11 L HN 0.344 nan 8.230 nan 0.000 0.434 12 N N -0.554 117.990 118.700 -0.260 0.000 2.588 12 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 12 N C 0.820 176.270 175.510 -0.100 0.000 1.094 12 N CA 0.370 53.325 53.050 -0.157 0.000 0.921 12 N CB 0.108 38.508 38.487 -0.144 0.000 0.959 12 N HN 0.364 nan 8.380 nan 0.000 0.448 16 R N 0.875 121.338 120.500 -0.062 0.000 2.082 16 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 16 R C 1.840 178.138 176.300 -0.003 0.000 1.136 16 R CA 2.028 58.105 56.100 -0.037 0.000 0.935 16 R CB -1.209 29.071 30.300 -0.033 0.000 0.842 16 R HN 0.338 nan 8.270 nan 0.000 0.430 17 K N 0.377 120.770 120.400 -0.012 0.000 2.127 17 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 17 K C 2.533 179.121 176.600 -0.019 0.000 1.050 17 K CA 1.946 58.227 56.287 -0.010 0.000 0.929 17 K CB -0.298 32.195 32.500 -0.012 0.000 0.715 17 K HN 0.410 nan 8.250 nan 0.000 0.457 18 S N 0.176 115.858 115.700 -0.030 0.000 2.338 18 S HA -0.162 4.308 4.470 -0.000 0.000 0.218 18 S C 1.725 176.300 174.600 -0.042 0.000 1.032 18 S CA 1.063 59.233 58.200 -0.049 0.000 0.999 18 S CB -0.420 62.730 63.200 -0.084 0.000 0.905 18 S HN 0.360 nan 8.310 nan 0.000 0.439 19 Y N 2.912 123.130 120.300 -0.135 0.000 2.139 19 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 19 Y C 2.473 178.329 175.900 -0.073 0.000 1.179 19 Y CA 2.197 60.222 58.100 -0.125 0.000 1.161 19 Y CB -1.125 37.229 38.460 -0.177 0.000 0.970 19 Y HN 0.376 nan 8.280 nan 0.000 0.511 20 T N -0.164 114.376 114.554 -0.025 0.000 2.652 20 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 20 T C 2.178 176.795 174.700 -0.137 0.000 1.039 20 T CA 1.692 63.750 62.100 -0.070 0.000 1.153 20 T CB -1.312 67.556 68.868 0.000 0.000 0.863 20 T HN 0.448 nan 8.240 nan 0.000 0.428 21 A N 1.173 123.934 122.820 -0.098 0.000 1.958 21 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 21 A C 2.386 179.897 177.584 -0.121 0.000 1.178 21 A CA 1.560 53.544 52.037 -0.088 0.000 0.642 21 A CB -0.912 18.050 19.000 -0.062 0.000 0.816 21 A HN 0.598 nan 8.150 nan 0.000 0.453 22 I N -1.866 118.592 120.570 -0.186 0.000 2.852 22 I HA -0.078 4.092 4.170 -0.000 0.000 0.264 22 I C 2.342 178.305 176.117 -0.256 0.000 1.179 22 I CA 0.372 61.554 61.300 -0.196 0.000 1.480 22 I CB -0.255 37.637 38.000 -0.180 0.000 1.111 22 I HN 0.278 nan 8.210 nan 0.000 0.441 23 R N 0.910 121.178 120.500 -0.387 0.000 2.371 23 R HA -0.153 4.187 4.340 -0.000 0.000 0.226 23 R C 0.280 176.483 176.300 -0.161 0.000 1.132 23 R CA 0.806 56.715 56.100 -0.319 0.000 1.027 23 R CB -0.226 29.899 30.300 -0.293 0.000 0.848 23 R HN 0.346 nan 8.270 nan 0.000 0.479 24 D N 0.833 121.153 120.400 -0.133 0.000 2.519 24 D HA -0.044 4.596 4.640 -0.000 0.000 0.238 24 D C 0.561 176.822 176.300 -0.065 0.000 1.192 24 D CA 0.498 54.449 54.000 -0.082 0.000 0.835 24 D CB 0.163 40.922 40.800 -0.068 0.000 0.975 24 D HN 0.568 nan 8.370 nan 0.000 0.490 25 E N -0.434 119.723 120.200 -0.071 0.000 2.810 25 E HA 0.065 4.415 4.350 -0.000 0.000 0.214 25 E C 1.396 177.967 176.600 -0.049 0.000 0.980 25 E CA -0.192 56.179 56.400 -0.049 0.000 1.159 25 E CB -0.285 29.387 29.700 -0.045 0.000 1.047 25 E HN 0.068 nan 8.360 nan 0.000 0.484 26 L N 0.337 121.525 121.223 -0.058 0.000 2.549 26 L HA -0.113 4.227 4.340 -0.000 0.000 0.230 26 L C 1.805 178.652 176.870 -0.038 0.000 1.162 26 L CA 1.982 56.790 54.840 -0.053 0.000 0.834 26 L CB -0.061 41.965 42.059 -0.055 0.000 0.947 26 L HN 0.428 nan 8.230 nan 0.000 0.452 27 E N -0.937 119.244 120.200 -0.032 0.000 2.870 27 E HA 0.033 4.383 4.350 -0.000 0.000 0.185 27 E C 1.735 178.324 176.600 -0.018 0.000 1.084 27 E CA 0.679 57.065 56.400 -0.023 0.000 1.246 27 E CB -1.226 28.461 29.700 -0.021 0.000 1.382 27 E HN 0.439 nan 8.360 nan 0.000 0.492 28 D N -0.304 120.086 120.400 -0.017 0.000 2.220 28 D HA 0.241 4.881 4.640 -0.000 0.000 0.198 28 D C 1.400 177.695 176.300 -0.008 0.000 1.001 28 D CA 3.879 57.873 54.000 -0.011 0.000 0.875 28 D CB -0.636 40.157 40.800 -0.011 0.000 0.921 28 D HN 1.392 nan 8.370 nan 0.000 0.454 29 V N -2.254 117.653 119.914 -0.011 0.000 3.987 29 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 29 V C 0.592 176.677 176.094 -0.014 0.000 1.610 29 V CA -0.128 62.167 62.300 -0.007 0.000 0.898 29 V CB 0.773 32.598 31.823 0.003 0.000 1.081 29 V HN 0.946 nan 8.190 nan 0.000 0.476 30 A N 1.253 124.068 122.820 -0.007 0.000 2.496 30 A HA 0.502 4.822 4.320 -0.000 0.000 0.278 30 A C -1.217 176.336 177.584 -0.052 0.000 1.137 30 A CA -0.119 51.903 52.037 -0.024 0.000 0.805 30 A CB -0.629 18.365 19.000 -0.010 0.000 1.077 30 A HN 0.594 nan 8.150 nan 0.000 0.513 31 P HA -0.208 nan 4.420 nan 0.000 0.217 31 P C 0.933 178.158 177.300 -0.124 0.000 1.148 31 P CA 1.379 64.434 63.100 -0.074 0.000 0.834 31 P CB 0.152 31.813 31.700 -0.064 0.000 0.783 32 D N -1.196 119.096 120.400 -0.180 0.000 2.254 32 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 32 D C 1.685 177.648 176.300 -0.563 0.000 0.998 32 D CA 1.044 54.801 54.000 -0.405 0.000 0.885 32 D CB -0.251 40.384 40.800 -0.276 0.000 0.915 32 D HN 0.127 nan 8.370 nan 0.000 0.460 33 L N 0.714 121.843 121.223 -0.156 0.000 2.102 33 L HA 0.070 4.410 4.340 -0.000 0.000 0.202 33 L C 2.239 179.147 176.870 0.063 0.000 1.076 33 L CA 1.570 56.444 54.840 0.057 0.000 0.761 33 L CB -0.881 41.237 42.059 0.098 0.000 0.921 33 L HN -0.085 nan 8.230 nan 0.000 0.444 34 A N -0.488 122.340 122.820 0.012 0.000 2.070 34 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 34 A C 2.483 180.181 177.584 0.190 0.000 1.159 34 A CA 1.572 53.647 52.037 0.064 0.000 0.656 34 A CB -0.608 18.344 19.000 -0.081 0.000 0.800 34 A HN 0.486 nan 8.150 nan 0.000 0.453 35 R N -1.173 119.351 120.500 0.040 0.000 2.061 35 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 35 R C 1.681 178.070 176.300 0.148 0.000 1.140 35 R CA 1.870 58.010 56.100 0.066 0.000 0.940 35 R CB -0.466 29.706 30.300 -0.214 0.000 0.839 35 R HN 0.426 nan 8.270 nan 0.000 0.429 36 F N 0.479 120.540 119.950 0.186 0.000 2.287 36 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 36 F C 2.255 178.209 175.800 0.256 0.000 1.069 36 F CA 0.595 58.707 58.000 0.186 0.000 1.372 36 F CB -0.918 38.142 39.000 0.100 0.000 1.056 36 F HN -0.093 nan 8.300 nan 0.000 0.523 37 V N 0.118 120.273 119.914 0.402 0.000 2.216 37 V HA -0.293 3.827 4.120 -0.000 0.000 0.243 37 V C 2.618 178.925 176.094 0.355 0.000 1.044 37 V CA 2.040 64.566 62.300 0.376 0.000 0.995 37 V CB -1.281 30.746 31.823 0.340 0.000 0.633 37 V HN 0.334 nan 8.190 nan 0.000 0.446 38 A N -1.130 121.833 122.820 0.238 0.000 1.978 38 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 38 A C 2.143 179.772 177.584 0.075 0.000 1.170 38 A CA 2.010 54.048 52.037 0.000 0.000 0.636 38 A CB -0.510 18.245 19.000 -0.409 0.000 0.810 38 A HN 0.645 nan 8.150 nan 0.000 0.448 39 E N -3.066 117.267 120.200 0.222 0.000 2.489 39 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 39 E C 0.807 177.627 176.600 0.366 0.000 1.057 39 E CA 0.328 56.898 56.400 0.283 0.000 0.866 39 E CB 0.079 29.988 29.700 0.347 0.000 0.916 39 E HN 0.687 nan 8.360 nan 0.000 0.500 40 F N -1.598 118.461 119.950 0.182 0.000 2.533 40 F HA 0.348 4.875 4.527 -0.000 0.000 0.313 40 F C 1.491 177.353 175.800 0.103 0.000 0.834 40 F CA 0.705 58.787 58.000 0.137 0.000 1.061 40 F CB -0.393 38.689 39.000 0.135 0.000 0.915 40 F HN -0.030 nan 8.300 nan 0.000 0.693 41 A N 0.201 123.096 122.820 0.125 0.000 1.832 41 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 41 A C 1.663 179.127 177.584 -0.199 0.000 1.200 41 A CA 2.076 54.073 52.037 -0.067 0.000 0.610 41 A CB -1.426 17.612 19.000 0.064 0.000 0.842 41 A HN 0.527 nan 8.150 nan 0.000 0.444 42 Y N -0.098 120.156 120.300 -0.076 0.000 2.517 42 Y HA 0.173 4.723 4.550 -0.000 0.000 0.281 42 Y C 2.580 178.447 175.900 -0.055 0.000 1.125 42 Y CA 0.225 58.255 58.100 -0.116 0.000 1.283 42 Y CB -0.375 37.955 38.460 -0.216 0.000 1.042 42 Y HN 0.344 nan 8.280 nan 0.000 0.547 43 G N -0.191 108.662 108.800 0.090 0.000 2.394 43 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 43 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 43 G C 1.077 175.985 174.900 0.013 0.000 1.176 43 G CA 1.430 46.566 45.100 0.061 0.000 0.786 43 G HN 0.283 nan 8.290 nan 0.000 0.533 44 D N -1.118 119.236 120.400 -0.076 0.000 2.498 44 D HA 0.136 4.776 4.640 -0.000 0.000 0.223 44 D C 2.295 178.502 176.300 -0.154 0.000 1.125 44 D CA 0.023 53.960 54.000 -0.105 0.000 0.835 44 D CB 0.811 41.542 40.800 -0.115 0.000 1.086 44 D HN 0.247 nan 8.370 nan 0.000 0.510 45 V N 0.297 120.089 119.914 -0.204 0.000 2.436 45 V HA -0.087 4.033 4.120 -0.000 0.000 0.240 45 V C 1.928 177.970 176.094 -0.086 0.000 1.040 45 V CA 0.812 63.005 62.300 -0.179 0.000 1.052 45 V CB -0.479 31.194 31.823 -0.250 0.000 0.707 45 V HN 0.015 nan 8.190 nan 0.000 0.469 46 Y N 2.013 122.182 120.300 -0.218 0.000 2.293 46 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 46 Y C 2.945 178.799 175.900 -0.077 0.000 1.137 46 Y CA 1.436 59.440 58.100 -0.160 0.000 1.202 46 Y CB -0.593 37.745 38.460 -0.203 0.000 0.990 46 Y HN 0.386 nan 8.280 nan 0.000 0.537 47 S N -0.058 115.700 115.700 0.097 0.000 2.400 47 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 47 S C 1.185 175.789 174.600 0.008 0.000 1.025 47 S CA 0.229 58.461 58.200 0.053 0.000 0.993 47 S CB -0.516 62.706 63.200 0.037 0.000 0.808 47 S HN 0.255 nan 8.310 nan 0.000 0.478 48 R N 1.334 121.819 120.500 -0.025 0.000 2.767 48 R HA 0.279 4.619 4.340 -0.000 0.000 0.264 48 R C 0.457 176.730 176.300 -0.044 0.000 0.987 48 R CA 0.891 56.964 56.100 -0.044 0.000 1.114 48 R CB -0.059 30.197 30.300 -0.073 0.000 0.976 48 R HN 0.460 nan 8.270 nan 0.000 0.437 49 G N 0.302 109.078 108.800 -0.040 0.000 2.990 49 G HA2 0.471 4.431 3.960 -0.000 0.000 0.300 49 G HA3 0.471 4.431 3.960 -0.000 0.000 0.300 49 G C -0.273 174.603 174.900 -0.040 0.000 1.498 49 G CA -0.483 44.595 45.100 -0.036 0.000 1.074 49 G HN 0.445 nan 8.290 nan 0.000 0.542 50 V N 2.338 122.222 119.914 -0.050 0.000 3.331 50 V HA 0.267 4.387 4.120 -0.000 0.000 0.259 50 V C 0.053 176.114 176.094 -0.054 0.000 1.735 50 V CA 0.195 62.466 62.300 -0.048 0.000 1.032 50 V CB -0.297 31.495 31.823 -0.052 0.000 0.892 50 V HN 0.495 nan 8.190 nan 0.000 0.384 51 L N 1.159 122.340 121.223 -0.069 0.000 2.410 51 L HA 0.731 5.071 4.340 -0.000 0.000 0.270 51 L C 0.236 177.064 176.870 -0.069 0.000 0.983 51 L CA -0.068 54.726 54.840 -0.077 0.000 0.822 51 L CB 1.560 43.552 42.059 -0.112 0.000 1.285 51 L HN 0.267 nan 8.230 nan 0.000 0.409 52 D N 1.507 121.878 120.400 -0.048 0.000 2.378 52 D HA 0.149 4.789 4.640 -0.000 0.000 0.238 52 D C 0.930 177.214 176.300 -0.028 0.000 1.180 52 D CA -0.255 53.728 54.000 -0.028 0.000 0.895 52 D CB 0.905 41.696 40.800 -0.015 0.000 1.192 52 D HN 0.638 nan 8.370 nan 0.000 0.438 53 L N 0.035 121.264 121.223 0.009 0.000 2.083 53 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 53 L C 2.527 179.428 176.870 0.052 0.000 1.083 53 L CA 2.039 56.910 54.840 0.051 0.000 0.752 53 L CB -0.363 41.758 42.059 0.103 0.000 0.899 53 L HN 0.596 nan 8.230 nan 0.000 0.433 54 K N -1.279 119.143 120.400 0.037 0.000 2.063 54 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 54 K C 1.871 178.481 176.600 0.017 0.000 1.048 54 K CA 1.934 58.243 56.287 0.037 0.000 0.928 54 K CB -0.452 32.062 32.500 0.025 0.000 0.713 54 K HN 0.375 nan 8.250 nan 0.000 0.442 55 T N 0.782 115.328 114.554 -0.012 0.000 2.929 55 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 55 T C 1.726 176.384 174.700 -0.070 0.000 1.085 55 T CA 1.046 63.123 62.100 -0.037 0.000 1.125 55 T CB -0.022 68.817 68.868 -0.049 0.000 0.874 55 T HN 0.235 nan 8.240 nan 0.000 0.494 56 R N 0.448 120.891 120.500 -0.096 0.000 2.112 56 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 56 R C 2.210 178.466 176.300 -0.073 0.000 1.080 56 R CA 0.529 56.508 56.100 -0.202 0.000 0.996 56 R CB 0.064 30.079 30.300 -0.475 0.000 0.902 56 R HN 0.179 nan 8.270 nan 0.000 0.449 57 E N 0.646 120.887 120.200 0.069 0.000 2.418 57 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 57 E C 1.506 178.155 176.600 0.083 0.000 1.026 57 E CA 0.630 57.125 56.400 0.159 0.000 0.862 57 E CB 0.218 30.044 29.700 0.210 0.000 0.799 57 E HN 0.121 nan 8.360 nan 0.000 0.518 58 L N -0.431 120.811 121.223 0.031 0.000 2.298 58 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 58 L C 2.032 178.894 176.870 -0.014 0.000 1.084 58 L CA 0.748 55.599 54.840 0.019 0.000 0.816 58 L CB -0.076 41.991 42.059 0.012 0.000 0.967 58 L HN 0.067 nan 8.230 nan 0.000 0.460 59 L N -1.721 119.473 121.223 -0.048 0.000 2.341 59 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 59 L C 2.310 179.129 176.870 -0.084 0.000 1.115 59 L CA 0.985 55.780 54.840 -0.075 0.000 0.820 59 L CB -0.314 41.678 42.059 -0.111 0.000 0.944 59 L HN 0.251 nan 8.230 nan 0.000 0.452 60 T N -0.397 114.105 114.554 -0.086 0.000 2.851 60 T HA -0.057 4.293 4.350 -0.000 0.000 0.262 60 T C 1.921 176.547 174.700 -0.123 0.000 1.043 60 T CA 0.848 62.866 62.100 -0.138 0.000 1.140 60 T CB 0.019 68.756 68.868 -0.219 0.000 0.872 60 T HN 0.148 nan 8.240 nan 0.000 0.446 61 L N 0.931 122.119 121.223 -0.059 0.000 2.012 61 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 61 L C 3.135 179.995 176.870 -0.016 0.000 1.073 61 L CA 1.560 56.393 54.840 -0.012 0.000 0.748 61 L CB -0.864 41.214 42.059 0.033 0.000 0.891 61 L HN 0.310 nan 8.230 nan 0.000 0.431 62 A N 0.206 123.013 122.820 -0.022 0.000 1.873 62 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 62 A C 2.553 180.123 177.584 -0.023 0.000 1.193 62 A CA 2.196 54.221 52.037 -0.019 0.000 0.629 62 A CB -0.904 18.079 19.000 -0.029 0.000 0.826 62 A HN 0.434 nan 8.150 nan 0.000 0.447 63 A N -0.411 122.386 122.820 -0.039 0.000 1.883 63 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 63 A C 2.139 179.710 177.584 -0.020 0.000 1.186 63 A CA 1.604 53.621 52.037 -0.034 0.000 0.624 63 A CB -0.682 18.290 19.000 -0.046 0.000 0.822 63 A HN 0.501 nan 8.150 nan 0.000 0.444 64 L N -0.686 120.522 121.223 -0.025 0.000 2.275 64 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 64 L C 2.585 179.458 176.870 0.005 0.000 1.119 64 L CA 1.408 56.245 54.840 -0.004 0.000 0.790 64 L CB -0.729 41.331 42.059 0.002 0.000 0.919 64 L HN 0.361 nan 8.230 nan 0.000 0.443 65 T N -0.587 113.967 114.554 -0.000 0.000 2.770 65 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 65 T C 2.036 176.739 174.700 0.004 0.000 1.039 65 T CA 1.132 63.232 62.100 0.001 0.000 1.142 65 T CB -0.045 68.821 68.868 -0.003 0.000 0.868 65 T HN 0.063 nan 8.240 nan 0.000 0.435 66 V N 1.673 121.590 119.914 0.005 0.000 2.343 66 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 66 V C 2.331 178.432 176.094 0.012 0.000 1.051 66 V CA 1.483 63.789 62.300 0.011 0.000 1.036 66 V CB -0.675 31.155 31.823 0.010 0.000 0.654 66 V HN 0.429 nan 8.190 nan 0.000 0.451 67 L N -0.837 120.392 121.223 0.010 0.000 2.552 67 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 67 L C 1.372 178.251 176.870 0.016 0.000 1.146 67 L CA 0.436 55.284 54.840 0.013 0.000 0.858 67 L CB -0.406 41.661 42.059 0.014 0.000 0.969 67 L HN 0.309 nan 8.230 nan 0.000 0.451 68 R N -0.719 119.790 120.500 0.014 0.000 3.758 68 R HA -0.190 4.150 4.340 -0.000 0.000 0.299 68 R C 0.477 176.788 176.300 0.018 0.000 1.182 68 R CA 0.430 56.538 56.100 0.014 0.000 0.809 68 R CB -2.091 28.218 30.300 0.014 0.000 1.249 68 R HN 0.351 nan 8.270 nan 0.000 0.497 69 A N 1.016 123.851 122.820 0.024 0.000 2.906 69 A HA 0.116 4.436 4.320 -0.000 0.000 0.289 69 A C 1.020 178.626 177.584 0.037 0.000 1.675 69 A CA -0.191 51.866 52.037 0.033 0.000 1.372 69 A CB 0.035 19.061 19.000 0.044 0.000 1.091 69 A HN 0.182 nan 8.150 nan 0.000 0.579 70 D N 1.348 121.763 120.400 0.025 0.000 2.177 70 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 70 D C 1.260 177.577 176.300 0.028 0.000 1.002 70 D CA 2.043 56.055 54.000 0.020 0.000 0.845 70 D CB 0.034 40.841 40.800 0.011 0.000 0.960 70 D HN 0.608 nan 8.370 nan 0.000 0.447 71 D N 0.178 120.596 120.400 0.030 0.000 2.087 71 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 71 D C 2.146 178.477 176.300 0.052 0.000 0.993 71 D CA 1.105 55.124 54.000 0.031 0.000 0.828 71 D CB -0.342 40.474 40.800 0.026 0.000 0.968 71 D HN 0.204 nan 8.370 nan 0.000 0.448 72 Q N 0.194 120.043 119.800 0.082 0.000 2.368 72 Q HA -0.086 4.254 4.340 -0.000 0.000 0.210 72 Q C 1.939 178.069 176.000 0.218 0.000 0.982 72 Q CA 0.304 56.200 55.803 0.155 0.000 0.884 72 Q CB -0.231 28.614 28.738 0.178 0.000 0.933 72 Q HN 0.241 nan 8.270 nan 0.000 0.460 73 L N 0.338 121.636 121.223 0.126 0.000 2.034 73 L HA -0.110 4.230 4.340 -0.000 0.000 0.203 73 L C 1.611 178.538 176.870 0.096 0.000 1.074 73 L CA 1.725 56.631 54.840 0.111 0.000 0.748 73 L CB -0.216 41.873 42.059 0.049 0.000 0.905 73 L HN -0.027 nan 8.230 nan 0.000 0.439 74 K N -0.855 119.574 120.400 0.048 0.000 2.074 74 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 74 K C 2.312 178.938 176.600 0.043 0.000 1.048 74 K CA 1.626 57.930 56.287 0.028 0.000 0.926 74 K CB -0.541 31.964 32.500 0.009 0.000 0.713 74 K HN 0.408 nan 8.250 nan 0.000 0.444 75 S N 0.722 116.439 115.700 0.029 0.000 2.359 75 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 75 S C 1.826 176.388 174.600 -0.064 0.000 1.038 75 S CA 1.178 59.352 58.200 -0.044 0.000 1.051 75 S CB -0.339 62.796 63.200 -0.109 0.000 0.944 75 S HN 0.356 nan 8.310 nan 0.000 0.433 76 H N 0.278 119.392 119.070 0.074 0.000 2.561 76 H HA 0.075 4.631 4.556 -0.000 0.000 0.278 76 H C 2.027 177.413 175.328 0.096 0.000 1.014 76 H CA 1.051 57.156 56.048 0.095 0.000 1.211 76 H CB -0.100 29.724 29.762 0.104 0.000 1.365 76 H HN 0.316 nan 8.280 nan 0.000 0.594 77 V N 0.673 120.689 119.914 0.171 0.000 2.591 77 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 77 V C 2.382 178.578 176.094 0.171 0.000 1.053 77 V CA 1.145 63.549 62.300 0.174 0.000 1.068 77 V CB -0.163 31.744 31.823 0.141 0.000 0.689 77 V HN 0.363 nan 8.190 nan 0.000 0.462 78 R N 0.743 121.312 120.500 0.116 0.000 2.055 78 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 78 R C 2.593 178.938 176.300 0.075 0.000 1.143 78 R CA 1.463 57.615 56.100 0.086 0.000 0.945 78 R CB -1.159 29.167 30.300 0.043 0.000 0.841 78 R HN 0.516 nan 8.270 nan 0.000 0.429 79 G N 1.240 110.076 108.800 0.060 0.000 2.503 79 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.221 79 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.221 79 G C 1.574 176.548 174.900 0.123 0.000 1.131 79 G CA 1.163 46.310 45.100 0.079 0.000 0.756 79 G HN 0.448 nan 8.290 nan 0.000 0.572 80 A N 0.390 123.299 122.820 0.148 0.000 1.872 80 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 80 A C 2.439 180.081 177.584 0.096 0.000 1.187 80 A CA 1.104 53.222 52.037 0.136 0.000 0.614 80 A CB -0.397 18.693 19.000 0.149 0.000 0.826 80 A HN 0.329 nan 8.150 nan 0.000 0.442 81 L N 0.147 121.426 121.223 0.093 0.000 2.043 81 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 81 L C 2.269 179.158 176.870 0.032 0.000 1.075 81 L CA 1.345 56.213 54.840 0.047 0.000 0.752 81 L CB -0.726 41.357 42.059 0.041 0.000 0.891 81 L HN 0.391 nan 8.230 nan 0.000 0.432 82 N N 0.341 119.067 118.700 0.043 0.000 2.166 82 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 82 N C 1.761 177.291 175.510 0.033 0.000 1.019 82 N CA 1.593 54.662 53.050 0.031 0.000 0.856 82 N CB -0.289 38.216 38.487 0.030 0.000 0.993 82 N HN 0.330 nan 8.380 nan 0.000 0.426 83 A N -0.525 122.326 122.820 0.051 0.000 2.206 83 A HA 0.354 4.674 4.320 -0.000 0.000 0.211 83 A C 1.581 179.186 177.584 0.035 0.000 1.158 83 A CA 1.333 53.401 52.037 0.051 0.000 0.761 83 A CB -0.154 18.893 19.000 0.078 0.000 0.801 83 A HN 0.397 nan 8.150 nan 0.000 0.473 84 G N -2.639 106.178 108.800 0.027 0.000 2.367 84 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.181 84 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.181 84 G C 0.175 175.081 174.900 0.011 0.000 1.000 84 G CA -0.175 44.934 45.100 0.014 0.000 0.693 84 G HN 0.450 nan 8.290 nan 0.000 0.480 85 C N 3.058 122.372 119.300 0.024 0.000 2.653 85 C HA 0.602 5.062 4.460 -0.000 0.000 0.421 85 C C 1.593 176.583 174.990 0.000 0.000 1.334 85 C CA 0.516 59.548 59.018 0.023 0.000 1.885 85 C CB 0.133 27.903 27.740 0.049 0.000 2.645 85 C HN 0.876 nan 8.230 nan 0.000 0.601 86 S N 4.324 120.018 115.700 -0.010 0.000 2.693 86 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 86 S C 1.005 175.575 174.600 -0.050 0.000 1.192 86 S CA -0.604 57.567 58.200 -0.048 0.000 0.994 86 S CB 0.883 64.060 63.200 -0.038 0.000 1.012 86 S HN 0.676 nan 8.310 nan 0.000 0.550 87 K N 1.079 121.400 120.400 -0.132 0.000 1.987 87 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 87 K C 1.540 178.168 176.600 0.048 0.000 1.051 87 K CA 1.927 58.146 56.287 -0.113 0.000 0.942 87 K CB -1.244 31.135 32.500 -0.201 0.000 0.722 87 K HN 0.687 nan 8.250 nan 0.000 0.444 88 D N 0.975 121.387 120.400 0.020 0.000 2.218 88 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 88 D C 1.911 178.239 176.300 0.048 0.000 1.007 88 D CA 1.429 55.451 54.000 0.037 0.000 0.879 88 D CB -0.066 40.744 40.800 0.016 0.000 0.918 88 D HN 0.443 nan 8.370 nan 0.000 0.449 89 E N -0.311 119.916 120.200 0.044 0.000 2.033 89 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 89 E C 2.475 179.117 176.600 0.070 0.000 0.979 89 E CA 0.271 56.699 56.400 0.047 0.000 0.802 89 E CB -0.022 29.699 29.700 0.036 0.000 0.763 89 E HN 0.260 nan 8.360 nan 0.000 0.449 90 I N 1.278 121.913 120.570 0.109 0.000 2.151 90 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 90 I C 2.324 178.509 176.117 0.114 0.000 1.080 90 I CA 1.312 62.696 61.300 0.140 0.000 1.339 90 I CB -0.224 37.931 38.000 0.258 0.000 1.039 90 I HN 0.123 nan 8.210 nan 0.000 0.409 91 I N 0.102 120.755 120.570 0.138 0.000 2.830 91 I HA -0.185 3.985 4.170 -0.000 0.000 0.263 91 I C 2.301 178.448 176.117 0.049 0.000 1.230 91 I CA 0.675 62.030 61.300 0.092 0.000 1.480 91 I CB -0.260 37.816 38.000 0.126 0.000 1.095 91 I HN 0.224 nan 8.210 nan 0.000 0.455 92 E N 0.522 120.750 120.200 0.048 0.000 2.112 92 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 92 E C 1.250 177.862 176.600 0.020 0.000 0.979 92 E CA 0.625 57.042 56.400 0.029 0.000 0.814 92 E CB -0.285 29.433 29.700 0.029 0.000 0.762 92 E HN 0.360 nan 8.360 nan 0.000 0.460 99 V N -0.233 119.461 119.914 -0.367 0.000 2.358 99 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 99 V C 2.215 178.024 176.094 -0.474 0.000 1.047 99 V CA 2.542 64.569 62.300 -0.455 0.000 1.035 99 V CB -0.807 30.586 31.823 -0.716 0.000 0.658 99 V HN 0.667 nan 8.190 nan 0.000 0.452 100 Y N -0.484 119.791 120.300 -0.042 0.000 2.479 100 Y HA 0.413 4.963 4.550 -0.000 0.000 0.283 100 Y C 2.131 178.021 175.900 -0.017 0.000 1.109 100 Y CA 0.700 58.787 58.100 -0.022 0.000 1.239 100 Y CB -0.295 38.149 38.460 -0.026 0.000 1.108 100 Y HN 0.160 nan 8.280 nan 0.000 0.548 101 A N -0.195 122.687 122.820 0.103 0.000 2.390 101 A HA 0.588 4.908 4.320 -0.000 0.000 0.232 101 A C 1.011 178.615 177.584 0.033 0.000 1.233 101 A CA 0.474 52.548 52.037 0.061 0.000 0.907 101 A CB -0.510 18.518 19.000 0.047 0.000 0.967 101 A HN 0.437 nan 8.150 nan 0.000 0.512 102 G N -1.732 107.078 108.800 0.016 0.000 2.712 102 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 102 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 102 G C 0.033 174.958 174.900 0.043 0.000 1.181 102 G CA -0.326 44.810 45.100 0.060 0.000 0.762 102 G HN 0.196 nan 8.290 nan 0.000 0.641 103 F N 1.776 121.718 119.950 -0.013 0.000 2.126 103 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 103 F C 0.736 176.533 175.800 -0.005 0.000 1.096 103 F CA 2.553 60.546 58.000 -0.012 0.000 1.255 103 F CB -1.057 37.935 39.000 -0.014 0.000 0.997 103 F HN 0.414 nan 8.300 nan 0.000 0.479 104 P HA -0.199 nan 4.420 nan 0.000 0.218 104 P C 1.243 178.572 177.300 0.048 0.000 1.146 104 P CA 2.049 65.205 63.100 0.093 0.000 0.813 104 P CB -0.152 31.592 31.700 0.072 0.000 0.778 105 A N -0.501 122.335 122.820 0.028 0.000 1.935 105 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 105 A C 2.227 179.798 177.584 -0.021 0.000 1.178 105 A CA 1.330 53.369 52.037 0.004 0.000 0.640 105 A CB -1.291 17.711 19.000 0.004 0.000 0.825 105 A HN 0.165 nan 8.150 nan 0.000 0.447 106 A N -0.136 122.648 122.820 -0.059 0.000 2.014 106 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 106 A C 1.974 179.526 177.584 -0.054 0.000 1.163 106 A CA 1.291 53.275 52.037 -0.089 0.000 0.652 106 A CB -0.372 18.507 19.000 -0.201 0.000 0.808 106 A HN 0.396 nan 8.150 nan 0.000 0.449 107 I N 0.318 120.877 120.570 -0.017 0.000 2.193 107 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 107 I C 2.361 178.476 176.117 -0.004 0.000 1.084 107 I CA 1.430 62.736 61.300 0.009 0.000 1.365 107 I CB -1.480 36.552 38.000 0.052 0.000 1.064 107 I HN 0.534 nan 8.210 nan 0.000 0.410 108 N N 1.304 120.005 118.700 0.002 0.000 2.132 108 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 108 N C 1.787 177.286 175.510 -0.019 0.000 1.015 108 N CA 1.860 54.908 53.050 -0.004 0.000 0.864 108 N CB 0.267 38.756 38.487 0.003 0.000 1.006 108 N HN 0.348 nan 8.380 nan 0.000 0.430 109 A N 0.502 123.307 122.820 -0.024 0.000 1.930 109 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 109 A C 2.440 179.985 177.584 -0.066 0.000 1.176 109 A CA 0.599 52.615 52.037 -0.036 0.000 0.632 109 A CB -0.617 18.368 19.000 -0.026 0.000 0.819 109 A HN 0.192 nan 8.150 nan 0.000 0.445 110 V N 0.377 120.253 119.914 -0.063 0.000 2.287 110 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 110 V C 2.582 178.603 176.094 -0.122 0.000 1.053 110 V CA 2.111 64.358 62.300 -0.089 0.000 1.027 110 V CB -0.597 31.195 31.823 -0.051 0.000 0.646 110 V HN 0.603 nan 8.190 nan 0.000 0.447 111 L N -0.140 121.035 121.223 -0.079 0.000 2.079 111 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 111 L C 2.623 179.430 176.870 -0.104 0.000 1.081 111 L CA 1.652 56.447 54.840 -0.076 0.000 0.752 111 L CB -0.779 41.256 42.059 -0.039 0.000 0.896 111 L HN 0.382 nan 8.230 nan 0.000 0.433 112 A N -0.295 122.466 122.820 -0.098 0.000 2.067 112 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 112 A C 2.473 179.951 177.584 -0.177 0.000 1.158 112 A CA 1.459 53.438 52.037 -0.098 0.000 0.661 112 A CB -0.447 18.517 19.000 -0.059 0.000 0.801 112 A HN 0.405 nan 8.150 nan 0.000 0.452 113 A N 0.048 122.698 122.820 -0.285 0.000 1.898 113 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 113 A C 2.070 179.127 177.584 -0.878 0.000 1.183 113 A CA 1.648 53.323 52.037 -0.604 0.000 0.622 113 A CB -0.412 18.208 19.000 -0.634 0.000 0.824 113 A HN 0.503 nan 8.150 nan 0.000 0.444 114 K N -0.383 119.707 120.400 -0.516 0.000 2.152 114 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 114 K C 1.811 178.327 176.600 -0.141 0.000 1.048 114 K CA 1.609 57.724 56.287 -0.287 0.000 0.933 114 K CB -0.056 32.374 32.500 -0.117 0.000 0.721 114 K HN 0.388 nan 8.250 nan 0.000 0.447 115 E N 0.426 120.546 120.200 -0.134 0.000 2.015 115 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 115 E C 2.034 178.629 176.600 -0.008 0.000 0.991 115 E CA 1.088 57.460 56.400 -0.048 0.000 0.802 115 E CB -0.657 29.017 29.700 -0.043 0.000 0.759 115 E HN 0.192 nan 8.360 nan 0.000 0.447 116 V N 1.265 121.157 119.914 -0.038 0.000 2.324 116 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 116 V C 1.210 177.441 176.094 0.229 0.000 1.060 116 V CA 1.332 63.671 62.300 0.065 0.000 1.042 116 V CB -0.510 31.348 31.823 0.059 0.000 0.650 116 V HN 0.121 nan 8.190 nan 0.000 0.450 117 F N 1.885 121.844 119.950 0.014 0.000 2.587 117 F HA 0.220 4.747 4.527 -0.000 0.000 0.350 117 F C 0.652 176.458 175.800 0.010 0.000 1.230 117 F CA 0.550 58.558 58.000 0.013 0.000 1.404 117 F CB -1.896 37.112 39.000 0.013 0.000 1.509 117 F HN 0.153 nan 8.300 nan 0.000 0.600 118 T N -0.965 113.697 114.554 0.181 0.000 3.829 118 T HA 0.112 4.462 4.350 -0.000 0.000 0.332 118 T C 0.615 175.357 174.700 0.070 0.000 0.845 118 T CA -0.543 61.618 62.100 0.102 0.000 1.010 118 T CB 1.899 70.814 68.868 0.077 0.000 1.051 118 T HN 0.405 nan 8.240 nan 0.000 0.465 119 E N 2.454 122.687 120.200 0.055 0.000 2.176 119 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 119 E C 0.349 176.965 176.600 0.026 0.000 0.947 119 E CA 0.215 56.638 56.400 0.038 0.000 0.960 119 E CB 0.398 30.118 29.700 0.033 0.000 1.002 119 E HN 0.358 nan 8.360 nan 0.000 0.479 120 N N 0.958 119.671 118.700 0.022 0.000 2.451 120 N HA 0.110 4.850 4.740 -0.000 0.000 0.271 120 N C -0.537 174.982 175.510 0.016 0.000 1.410 120 N CA -0.054 53.005 53.050 0.016 0.000 0.884 120 N CB 0.968 39.461 38.487 0.011 0.000 1.332 120 N HN 0.123 nan 8.380 nan 0.000 0.498 121 D N 0.580 120.992 120.400 0.021 0.000 2.117 121 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 121 D C -0.735 175.575 176.300 0.016 0.000 0.982 121 D CA 1.043 55.055 54.000 0.020 0.000 0.828 121 D CB -0.484 40.332 40.800 0.027 0.000 0.967 121 D HN 0.415 nan 8.370 nan 0.000 0.464 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.108 63.100 0.014 0.000 0.800 122 P CB 0.000 31.709 31.700 0.015 0.000 0.726