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_I DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTEND 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 0.000 176.668 176.600 0.113 0.000 1.382 2 E CA 0.000 56.452 56.400 0.086 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 R N 0.958 121.537 120.500 0.131 0.000 3.311 3 R HA 0.500 4.840 4.340 -0.000 0.000 0.332 3 R C 0.854 177.252 176.300 0.163 0.000 1.317 3 R CA 0.407 56.580 56.100 0.122 0.000 1.192 3 R CB -1.248 29.103 30.300 0.084 0.000 1.454 3 R HN 1.309 nan 8.270 nan 0.000 0.605 4 Y N -0.449 119.875 120.300 0.041 0.000 2.561 4 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 4 Y C 2.109 178.011 175.900 0.004 0.000 1.141 4 Y CA 0.527 58.650 58.100 0.037 0.000 1.303 4 Y CB 0.332 38.821 38.460 0.047 0.000 1.015 4 Y HN 0.273 nan 8.280 nan 0.000 0.547 5 R N 1.823 122.451 120.500 0.213 0.000 2.152 5 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 5 R C 2.238 178.500 176.300 -0.064 0.000 1.117 5 R CA 1.444 57.593 56.100 0.083 0.000 0.981 5 R CB -0.533 29.831 30.300 0.107 0.000 0.870 5 R HN 0.502 nan 8.270 nan 0.000 0.451 6 R N -0.106 120.369 120.500 -0.042 0.000 2.082 6 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 6 R C 1.082 177.310 176.300 -0.120 0.000 1.140 6 R CA 1.366 57.434 56.100 -0.054 0.000 0.920 6 R CB -0.943 29.353 30.300 -0.008 0.000 0.828 6 R HN 0.226 nan 8.270 nan 0.000 0.430 10 I N 0.528 121.021 120.570 -0.128 0.000 2.494 10 I HA 0.055 4.225 4.170 -0.000 0.000 0.250 10 I C 2.349 178.366 176.117 -0.167 0.000 1.112 10 I CA 0.534 61.777 61.300 -0.095 0.000 1.438 10 I CB 0.113 38.093 38.000 -0.034 0.000 1.111 10 I HN 0.228 nan 8.210 nan 0.000 0.431 11 L N 1.050 122.079 121.223 -0.322 0.000 2.027 11 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 11 L C 1.931 178.658 176.870 -0.239 0.000 1.074 11 L CA 2.031 56.624 54.840 -0.413 0.000 0.745 11 L CB -1.528 40.118 42.059 -0.689 0.000 0.898 11 L HN 0.277 nan 8.230 nan 0.000 0.433 12 N N -0.418 118.167 118.700 -0.192 0.000 2.519 12 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 12 N C 0.665 176.131 175.510 -0.074 0.000 1.062 12 N CA 0.403 53.387 53.050 -0.110 0.000 0.910 12 N CB 0.056 38.490 38.487 -0.088 0.000 0.958 12 N HN 0.485 nan 8.380 nan 0.000 0.445 16 R N 0.707 121.172 120.500 -0.059 0.000 2.066 16 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 16 R C 1.902 178.197 176.300 -0.008 0.000 1.131 16 R CA 1.662 57.740 56.100 -0.037 0.000 0.955 16 R CB -0.881 29.401 30.300 -0.031 0.000 0.851 16 R HN 0.320 nan 8.270 nan 0.000 0.432 17 K N 0.545 120.937 120.400 -0.013 0.000 2.103 17 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 17 K C 2.519 179.110 176.600 -0.015 0.000 1.048 17 K CA 1.694 57.975 56.287 -0.011 0.000 0.930 17 K CB -0.130 32.363 32.500 -0.010 0.000 0.716 17 K HN 0.370 nan 8.250 nan 0.000 0.444 18 S N 0.594 116.282 115.700 -0.020 0.000 2.344 18 S HA -0.177 4.293 4.470 -0.000 0.000 0.217 18 S C 1.784 176.372 174.600 -0.020 0.000 1.033 18 S CA 1.132 59.316 58.200 -0.028 0.000 1.017 18 S CB -0.458 62.713 63.200 -0.049 0.000 0.941 18 S HN 0.327 nan 8.310 nan 0.000 0.430 19 Y N 2.458 122.681 120.300 -0.129 0.000 2.315 19 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 19 Y C 2.497 178.348 175.900 -0.082 0.000 1.154 19 Y CA 1.512 59.534 58.100 -0.129 0.000 1.229 19 Y CB -0.699 37.636 38.460 -0.208 0.000 0.980 19 Y HN 0.206 nan 8.280 nan 0.000 0.540 20 T N -0.210 114.340 114.554 -0.006 0.000 2.777 20 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 20 T C 2.079 176.718 174.700 -0.102 0.000 1.040 20 T CA 1.301 63.376 62.100 -0.041 0.000 1.141 20 T CB -0.538 68.328 68.868 -0.003 0.000 0.868 20 T HN 0.458 nan 8.240 nan 0.000 0.444 21 A N 0.662 123.429 122.820 -0.088 0.000 2.014 21 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 21 A C 2.228 179.736 177.584 -0.127 0.000 1.163 21 A CA 0.648 52.634 52.037 -0.084 0.000 0.652 21 A CB -0.677 18.290 19.000 -0.055 0.000 0.808 21 A HN 0.517 nan 8.150 nan 0.000 0.449 22 I N -0.584 119.866 120.570 -0.200 0.000 2.286 22 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 22 I C 2.417 178.364 176.117 -0.282 0.000 1.115 22 I CA 1.116 62.264 61.300 -0.254 0.000 1.392 22 I CB -0.063 37.697 38.000 -0.400 0.000 1.065 22 I HN 0.281 nan 8.210 nan 0.000 0.418 23 R N 0.065 120.362 120.500 -0.338 0.000 2.280 23 R HA -0.120 4.220 4.340 -0.000 0.000 0.207 23 R C 0.474 176.694 176.300 -0.135 0.000 1.043 23 R CA 0.693 56.648 56.100 -0.241 0.000 1.006 23 R CB -0.337 29.832 30.300 -0.219 0.000 0.885 23 R HN 0.292 nan 8.270 nan 0.000 0.467 24 D N 0.634 120.964 120.400 -0.118 0.000 2.494 24 D HA -0.061 4.579 4.640 -0.000 0.000 0.249 24 D C 1.090 177.350 176.300 -0.066 0.000 1.223 24 D CA 0.466 54.421 54.000 -0.075 0.000 0.865 24 D CB 0.233 40.998 40.800 -0.059 0.000 0.974 24 D HN 0.207 nan 8.370 nan 0.000 0.491 25 E N -0.138 120.015 120.200 -0.078 0.000 2.633 25 E HA -0.021 4.329 4.350 -0.000 0.000 0.214 25 E C 0.435 176.997 176.600 -0.063 0.000 0.898 25 E CA -0.162 56.202 56.400 -0.061 0.000 1.422 25 E CB -0.015 29.648 29.700 -0.061 0.000 1.398 25 E HN 0.276 nan 8.360 nan 0.000 0.752 26 L N 2.848 124.021 121.223 -0.083 0.000 2.511 26 L HA 0.171 4.511 4.340 -0.000 0.000 0.239 26 L C 0.675 177.511 176.870 -0.057 0.000 1.400 26 L CA 0.744 55.538 54.840 -0.077 0.000 1.226 26 L CB -0.350 41.651 42.059 -0.097 0.000 1.475 26 L HN 0.237 nan 8.230 nan 0.000 0.428 27 E N -1.838 118.334 120.200 -0.047 0.000 2.662 27 E HA 0.132 4.482 4.350 -0.000 0.000 0.205 27 E C 0.794 177.377 176.600 -0.030 0.000 1.003 27 E CA 0.605 56.983 56.400 -0.037 0.000 1.685 27 E CB 0.027 29.706 29.700 -0.035 0.000 2.386 27 E HN 0.179 nan 8.360 nan 0.000 1.092 28 D N 0.954 121.338 120.400 -0.026 0.000 2.520 28 D HA 0.448 5.088 4.640 -0.000 0.000 0.223 28 D C 1.297 177.586 176.300 -0.018 0.000 1.186 28 D CA 0.651 54.638 54.000 -0.021 0.000 0.821 28 D CB 0.647 41.437 40.800 -0.017 0.000 1.072 28 D HN 0.066 nan 8.370 nan 0.000 0.518 29 V N -0.175 119.726 119.914 -0.022 0.000 3.945 29 V HA 0.743 4.863 4.120 -0.000 0.000 0.196 29 V C 0.947 177.028 176.094 -0.021 0.000 1.110 29 V CA 0.545 62.834 62.300 -0.017 0.000 1.411 29 V CB 0.719 32.533 31.823 -0.015 0.000 1.707 29 V HN 0.566 nan 8.190 nan 0.000 0.477 30 A N 0.507 123.312 122.820 -0.026 0.000 2.709 30 A HA 0.688 5.008 4.320 -0.000 0.000 0.332 30 A C -2.413 175.135 177.584 -0.060 0.000 1.241 30 A CA -0.957 51.059 52.037 -0.036 0.000 0.782 30 A CB 0.760 19.752 19.000 -0.013 0.000 1.109 30 A HN 0.395 nan 8.150 nan 0.000 0.472 31 P HA 0.000 nan 4.420 nan 0.000 0.240 31 P C 0.653 177.875 177.300 -0.131 0.000 1.190 31 P CA 0.580 63.630 63.100 -0.085 0.000 0.781 31 P CB 0.435 32.090 31.700 -0.074 0.000 0.931 32 D N -0.464 119.821 120.400 -0.191 0.000 2.178 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 32 D C 1.794 177.771 176.300 -0.538 0.000 0.980 32 D CA 0.922 54.676 54.000 -0.410 0.000 0.842 32 D CB -0.289 40.276 40.800 -0.391 0.000 0.948 32 D HN 0.112 nan 8.370 nan 0.000 0.472 33 L N 1.556 122.660 121.223 -0.199 0.000 2.005 33 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 33 L C 2.341 179.248 176.870 0.062 0.000 1.072 33 L CA 1.819 56.665 54.840 0.009 0.000 0.744 33 L CB -0.965 41.133 42.059 0.065 0.000 0.895 33 L HN -0.048 nan 8.230 nan 0.000 0.433 34 A N -0.608 122.221 122.820 0.015 0.000 1.948 34 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 34 A C 2.420 180.129 177.584 0.208 0.000 1.177 34 A CA 1.967 54.035 52.037 0.052 0.000 0.636 34 A CB -0.630 18.311 19.000 -0.099 0.000 0.815 34 A HN 0.481 nan 8.150 nan 0.000 0.449 35 R N -0.821 119.727 120.500 0.080 0.000 2.070 35 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 35 R C 1.675 178.141 176.300 0.276 0.000 1.138 35 R CA 1.930 58.122 56.100 0.153 0.000 0.936 35 R CB -0.960 29.264 30.300 -0.126 0.000 0.839 35 R HN 0.434 nan 8.270 nan 0.000 0.429 36 F N -0.248 119.838 119.950 0.227 0.000 2.154 36 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 36 F C 2.064 178.038 175.800 0.289 0.000 1.087 36 F CA 0.944 59.083 58.000 0.232 0.000 1.274 36 F CB -1.066 38.032 39.000 0.162 0.000 1.009 36 F HN -0.067 nan 8.300 nan 0.000 0.485 37 V N -0.400 119.798 119.914 0.473 0.000 3.564 37 V HA 0.179 4.299 4.120 -0.000 0.000 0.283 37 V C 1.176 177.508 176.094 0.396 0.000 1.227 37 V CA 1.101 63.666 62.300 0.443 0.000 1.217 37 V CB -0.994 31.081 31.823 0.420 0.000 0.994 37 V HN 0.319 nan 8.190 nan 0.000 0.446 38 A N 0.185 123.183 122.820 0.296 0.000 1.857 38 A HA 0.199 4.519 4.320 -0.000 0.000 0.198 38 A C 1.696 179.317 177.584 0.062 0.000 1.775 38 A CA 0.502 52.552 52.037 0.022 0.000 1.281 38 A CB 0.215 19.067 19.000 -0.248 0.000 1.355 38 A HN 0.586 nan 8.150 nan 0.000 0.417 39 E N -1.660 118.686 120.200 0.243 0.000 2.447 39 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 39 E C 1.224 177.998 176.600 0.289 0.000 1.028 39 E CA 0.663 57.216 56.400 0.255 0.000 0.876 39 E CB -0.027 29.889 29.700 0.360 0.000 0.885 39 E HN 0.509 nan 8.360 nan 0.000 0.500 40 F N 0.778 120.827 119.950 0.165 0.000 2.640 40 F HA 0.502 5.029 4.527 -0.000 0.000 0.285 40 F C 1.988 177.843 175.800 0.092 0.000 1.031 40 F CA 0.431 58.494 58.000 0.105 0.000 1.240 40 F CB 0.202 39.239 39.000 0.063 0.000 1.011 40 F HN 0.035 nan 8.300 nan 0.000 0.656 41 A N -0.083 122.768 122.820 0.052 0.000 1.843 41 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 41 A C 1.495 178.951 177.584 -0.213 0.000 1.202 41 A CA 1.793 53.758 52.037 -0.121 0.000 0.607 41 A CB -1.247 17.795 19.000 0.070 0.000 0.847 41 A HN 0.476 nan 8.150 nan 0.000 0.445 42 Y N -0.782 119.436 120.300 -0.136 0.000 2.478 42 Y HA 0.307 4.857 4.550 -0.000 0.000 0.261 42 Y C 2.208 178.060 175.900 -0.079 0.000 1.127 42 Y CA 0.114 58.109 58.100 -0.173 0.000 1.288 42 Y CB 0.006 38.270 38.460 -0.326 0.000 1.084 42 Y HN 0.328 nan 8.280 nan 0.000 0.530 43 G N -1.478 107.364 108.800 0.071 0.000 3.277 43 G HA2 0.055 4.015 3.960 -0.000 0.000 0.243 43 G HA3 0.055 4.015 3.960 -0.000 0.000 0.243 43 G C 0.533 175.448 174.900 0.025 0.000 1.107 43 G CA 0.189 45.312 45.100 0.038 0.000 0.771 43 G HN 0.157 nan 8.290 nan 0.000 0.544 44 D N -1.358 119.018 120.400 -0.040 0.000 2.345 44 D HA 0.106 4.746 4.640 -0.000 0.000 0.290 44 D C 1.974 178.176 176.300 -0.163 0.000 1.107 44 D CA 0.218 54.171 54.000 -0.079 0.000 0.836 44 D CB 1.161 41.926 40.800 -0.057 0.000 1.406 44 D HN 0.072 nan 8.370 nan 0.000 0.532 45 V N -0.016 119.778 119.914 -0.200 0.000 2.840 45 V HA 0.029 4.149 4.120 -0.000 0.000 0.234 45 V C 1.712 177.759 176.094 -0.078 0.000 1.159 45 V CA 0.356 62.544 62.300 -0.187 0.000 1.194 45 V CB -0.394 31.263 31.823 -0.277 0.000 0.971 45 V HN 0.007 nan 8.190 nan 0.000 0.494 46 Y N 2.169 122.359 120.300 -0.182 0.000 2.293 46 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 46 Y C 2.999 178.862 175.900 -0.062 0.000 1.137 46 Y CA 1.511 59.543 58.100 -0.112 0.000 1.202 46 Y CB -0.593 37.816 38.460 -0.085 0.000 0.990 46 Y HN 0.421 nan 8.280 nan 0.000 0.537 47 S N 1.233 116.991 115.700 0.097 0.000 2.368 47 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 47 S C 1.437 176.043 174.600 0.010 0.000 1.044 47 S CA 1.000 59.228 58.200 0.048 0.000 1.062 47 S CB -0.935 62.281 63.200 0.027 0.000 0.931 47 S HN 0.521 nan 8.310 nan 0.000 0.440 48 R N 1.491 121.979 120.500 -0.019 0.000 3.064 48 R HA 0.484 4.824 4.340 -0.000 0.000 0.280 48 R C 0.390 176.660 176.300 -0.049 0.000 1.182 48 R CA 0.081 56.160 56.100 -0.035 0.000 1.155 48 R CB -0.428 29.842 30.300 -0.050 0.000 1.112 48 R HN 0.431 nan 8.270 nan 0.000 0.564 49 G N -0.714 108.054 108.800 -0.053 0.000 3.748 49 G HA2 0.322 4.282 3.960 -0.000 0.000 0.292 49 G HA3 0.322 4.282 3.960 -0.000 0.000 0.292 49 G C -0.608 174.259 174.900 -0.055 0.000 3.340 49 G CA -0.668 44.395 45.100 -0.061 0.000 0.603 49 G HN 0.345 nan 8.290 nan 0.000 0.290 50 V N 1.505 121.378 119.914 -0.068 0.000 3.621 50 V HA 0.381 4.501 4.120 -0.000 0.000 0.285 50 V C 0.565 176.621 176.094 -0.063 0.000 1.346 50 V CA 0.652 62.917 62.300 -0.057 0.000 1.104 50 V CB -0.283 31.506 31.823 -0.057 0.000 0.913 50 V HN 0.519 nan 8.190 nan 0.000 0.432 51 L N -0.140 121.035 121.223 -0.082 0.000 2.431 51 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 51 L C 0.184 177.004 176.870 -0.084 0.000 0.978 51 L CA -0.495 54.294 54.840 -0.085 0.000 0.822 51 L CB 1.324 43.314 42.059 -0.115 0.000 1.310 51 L HN 0.129 nan 8.230 nan 0.000 0.409 52 D N 1.191 121.556 120.400 -0.058 0.000 2.364 52 D HA 0.149 4.789 4.640 -0.000 0.000 0.236 52 D C 0.890 177.161 176.300 -0.048 0.000 1.221 52 D CA 0.061 54.037 54.000 -0.040 0.000 0.891 52 D CB 0.843 41.631 40.800 -0.021 0.000 1.190 52 D HN 0.689 nan 8.370 nan 0.000 0.449 53 L N -0.584 120.633 121.223 -0.009 0.000 2.093 53 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 53 L C 2.625 179.525 176.870 0.049 0.000 1.085 53 L CA 1.747 56.606 54.840 0.032 0.000 0.755 53 L CB -0.149 41.960 42.059 0.084 0.000 0.904 53 L HN 0.567 nan 8.230 nan 0.000 0.435 54 K N -1.220 119.202 120.400 0.035 0.000 2.097 54 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 54 K C 1.861 178.477 176.600 0.026 0.000 1.049 54 K CA 1.832 58.144 56.287 0.042 0.000 0.933 54 K CB -0.268 32.250 32.500 0.030 0.000 0.717 54 K HN 0.417 nan 8.250 nan 0.000 0.442 55 T N 0.774 115.324 114.554 -0.006 0.000 2.668 55 T HA -0.103 4.247 4.350 -0.000 0.000 0.262 55 T C 1.799 176.471 174.700 -0.046 0.000 1.045 55 T CA 1.041 63.125 62.100 -0.027 0.000 1.152 55 T CB -0.189 68.651 68.868 -0.048 0.000 0.864 55 T HN 0.225 nan 8.240 nan 0.000 0.419 56 R N 0.952 121.392 120.500 -0.100 0.000 2.133 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.247 56 R C 2.508 178.792 176.300 -0.027 0.000 1.151 56 R CA 1.227 57.218 56.100 -0.181 0.000 0.971 56 R CB -0.210 29.793 30.300 -0.495 0.000 0.866 56 R HN 0.346 nan 8.270 nan 0.000 0.447 57 E N 0.562 120.816 120.200 0.090 0.000 2.204 57 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 57 E C 2.010 178.668 176.600 0.097 0.000 0.989 57 E CA 0.841 57.349 56.400 0.181 0.000 0.824 57 E CB 0.025 29.849 29.700 0.205 0.000 0.756 57 E HN 0.392 nan 8.360 nan 0.000 0.477 58 L N -0.038 121.213 121.223 0.046 0.000 2.127 58 L HA -0.058 4.282 4.340 -0.000 0.000 0.203 58 L C 2.449 179.316 176.870 -0.006 0.000 1.080 58 L CA 0.454 55.309 54.840 0.025 0.000 0.768 58 L CB -0.275 41.795 42.059 0.019 0.000 0.924 58 L HN 0.092 nan 8.230 nan 0.000 0.444 59 L N -0.696 120.510 121.223 -0.029 0.000 2.127 59 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 59 L C 2.516 179.349 176.870 -0.063 0.000 1.089 59 L CA 1.315 56.124 54.840 -0.053 0.000 0.757 59 L CB -0.890 41.121 42.059 -0.079 0.000 0.899 59 L HN 0.297 nan 8.230 nan 0.000 0.434 60 T N 0.187 114.701 114.554 -0.067 0.000 2.777 60 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 60 T C 2.003 176.627 174.700 -0.128 0.000 1.040 60 T CA 1.004 63.022 62.100 -0.136 0.000 1.141 60 T CB -0.164 68.571 68.868 -0.222 0.000 0.868 60 T HN 0.195 nan 8.240 nan 0.000 0.444 61 L N 0.836 122.023 121.223 -0.061 0.000 2.042 61 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 61 L C 3.071 179.920 176.870 -0.034 0.000 1.076 61 L CA 1.315 56.136 54.840 -0.032 0.000 0.749 61 L CB -0.717 41.346 42.059 0.006 0.000 0.893 61 L HN 0.246 nan 8.230 nan 0.000 0.432 62 A N -0.007 122.795 122.820 -0.030 0.000 1.908 62 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 62 A C 2.522 180.089 177.584 -0.029 0.000 1.181 62 A CA 1.898 53.922 52.037 -0.022 0.000 0.627 62 A CB -0.721 18.265 19.000 -0.023 0.000 0.818 62 A HN 0.421 nan 8.150 nan 0.000 0.445 63 A N -0.255 122.537 122.820 -0.047 0.000 1.873 63 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 63 A C 2.091 179.651 177.584 -0.040 0.000 1.186 63 A CA 1.420 53.429 52.037 -0.046 0.000 0.616 63 A CB -0.627 18.335 19.000 -0.062 0.000 0.823 63 A HN 0.468 nan 8.150 nan 0.000 0.442 64 L N -0.416 120.773 121.223 -0.056 0.000 2.362 64 L HA -0.118 4.221 4.340 -0.000 0.000 0.219 64 L C 2.484 179.342 176.870 -0.020 0.000 1.134 64 L CA 1.365 56.182 54.840 -0.040 0.000 0.807 64 L CB -0.747 41.280 42.059 -0.053 0.000 0.927 64 L HN 0.349 nan 8.230 nan 0.000 0.447 65 T N -0.676 113.867 114.554 -0.020 0.000 2.851 65 T HA -0.089 4.261 4.350 -0.000 0.000 0.262 65 T C 2.060 176.757 174.700 -0.005 0.000 1.043 65 T CA 0.947 63.039 62.100 -0.013 0.000 1.140 65 T CB -0.019 68.839 68.868 -0.015 0.000 0.872 65 T HN 0.052 nan 8.240 nan 0.000 0.446 66 V N 1.859 121.773 119.914 -0.000 0.000 2.295 66 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 66 V C 2.421 178.519 176.094 0.008 0.000 1.049 66 V CA 1.498 63.804 62.300 0.009 0.000 1.024 66 V CB -0.721 31.109 31.823 0.012 0.000 0.648 66 V HN 0.435 nan 8.190 nan 0.000 0.447 67 L N -0.879 120.345 121.223 0.002 0.000 2.275 67 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 67 L C 1.360 178.235 176.870 0.008 0.000 1.119 67 L CA 0.756 55.599 54.840 0.005 0.000 0.790 67 L CB -0.468 41.592 42.059 0.003 0.000 0.919 67 L HN 0.319 nan 8.230 nan 0.000 0.443 68 R N -0.953 119.550 120.500 0.005 0.000 3.532 68 R HA -0.154 4.186 4.340 -0.000 0.000 0.284 68 R C 0.237 176.542 176.300 0.008 0.000 1.140 68 R CA 0.382 56.485 56.100 0.006 0.000 0.768 68 R CB -2.119 28.186 30.300 0.009 0.000 1.252 68 R HN 0.347 nan 8.270 nan 0.000 0.454 69 A N 0.900 123.725 122.820 0.010 0.000 3.004 69 A HA 0.189 4.509 4.320 -0.000 0.000 0.286 69 A C 1.072 178.669 177.584 0.021 0.000 1.632 69 A CA -0.455 51.593 52.037 0.018 0.000 1.339 69 A CB 0.090 19.104 19.000 0.023 0.000 1.136 69 A HN 0.216 nan 8.150 nan 0.000 0.577 70 D N 1.642 122.050 120.400 0.014 0.000 2.321 70 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 70 D C 1.000 177.311 176.300 0.019 0.000 1.013 70 D CA 2.317 56.323 54.000 0.010 0.000 0.863 70 D CB -0.258 40.545 40.800 0.006 0.000 1.011 70 D HN 0.628 nan 8.370 nan 0.000 0.457 71 D N 0.057 120.470 120.400 0.023 0.000 2.116 71 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 71 D C 2.275 178.607 176.300 0.053 0.000 0.998 71 D CA 1.290 55.307 54.000 0.029 0.000 0.836 71 D CB -0.248 40.567 40.800 0.025 0.000 0.951 71 D HN 0.172 nan 8.370 nan 0.000 0.449 72 Q N -0.144 119.702 119.800 0.076 0.000 2.084 72 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 72 Q C 2.088 178.208 176.000 0.200 0.000 0.978 72 Q CA 0.519 56.409 55.803 0.145 0.000 0.844 72 Q CB -0.405 28.416 28.738 0.138 0.000 0.898 72 Q HN 0.285 nan 8.270 nan 0.000 0.426 73 L N 0.560 121.849 121.223 0.110 0.000 1.989 73 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 73 L C 2.069 178.991 176.870 0.087 0.000 1.071 73 L CA 1.886 56.779 54.840 0.087 0.000 0.749 73 L CB -0.413 41.660 42.059 0.024 0.000 0.890 73 L HN 0.029 nan 8.230 nan 0.000 0.431 74 K N -0.577 119.847 120.400 0.040 0.000 2.034 74 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 74 K C 2.425 179.038 176.600 0.023 0.000 1.051 74 K CA 2.007 58.298 56.287 0.006 0.000 0.931 74 K CB -0.874 31.626 32.500 -0.001 0.000 0.715 74 K HN 0.415 nan 8.250 nan 0.000 0.446 75 S N -0.575 115.145 115.700 0.035 0.000 2.383 75 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 75 S C 1.837 176.403 174.600 -0.057 0.000 1.030 75 S CA 1.182 59.373 58.200 -0.014 0.000 1.002 75 S CB -0.396 62.786 63.200 -0.031 0.000 0.829 75 S HN 0.439 nan 8.310 nan 0.000 0.467 76 H N -0.071 119.023 119.070 0.041 0.000 2.502 76 H HA 0.087 4.643 4.556 -0.000 0.000 0.283 76 H C 2.165 177.522 175.328 0.049 0.000 1.015 76 H CA 1.177 57.259 56.048 0.056 0.000 1.298 76 H CB -0.058 29.738 29.762 0.058 0.000 1.411 76 H HN 0.294 nan 8.280 nan 0.000 0.556 77 V N 1.227 121.209 119.914 0.113 0.000 2.295 77 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 77 V C 2.396 178.548 176.094 0.096 0.000 1.049 77 V CA 1.696 64.040 62.300 0.074 0.000 1.024 77 V CB -0.273 31.532 31.823 -0.030 0.000 0.648 77 V HN 0.400 nan 8.190 nan 0.000 0.447 78 R N 0.488 121.027 120.500 0.065 0.000 2.073 78 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 78 R C 2.528 178.862 176.300 0.057 0.000 1.134 78 R CA 1.516 57.654 56.100 0.064 0.000 0.952 78 R CB -1.131 29.187 30.300 0.029 0.000 0.850 78 R HN 0.543 nan 8.270 nan 0.000 0.433 79 G N 1.254 110.075 108.800 0.035 0.000 2.513 79 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 79 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 79 G C 1.623 176.578 174.900 0.092 0.000 1.160 79 G CA 1.070 46.195 45.100 0.042 0.000 0.767 79 G HN 0.449 nan 8.290 nan 0.000 0.571 80 A N 0.441 123.333 122.820 0.120 0.000 1.873 80 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 80 A C 2.477 180.122 177.584 0.101 0.000 1.186 80 A CA 1.368 53.478 52.037 0.122 0.000 0.616 80 A CB -0.446 18.632 19.000 0.131 0.000 0.823 80 A HN 0.358 nan 8.150 nan 0.000 0.442 81 L N -0.391 120.898 121.223 0.109 0.000 1.956 81 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 81 L C 2.410 179.317 176.870 0.062 0.000 1.073 81 L CA 1.912 56.809 54.840 0.094 0.000 0.762 81 L CB -0.883 41.245 42.059 0.115 0.000 0.889 81 L HN 0.357 nan 8.230 nan 0.000 0.433 82 N N 0.060 118.793 118.700 0.055 0.000 2.132 82 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 82 N C 1.737 177.270 175.510 0.039 0.000 1.015 82 N CA 1.616 54.689 53.050 0.038 0.000 0.864 82 N CB -0.421 38.083 38.487 0.028 0.000 1.006 82 N HN 0.401 nan 8.380 nan 0.000 0.430 83 A N -0.783 122.070 122.820 0.055 0.000 2.019 83 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 83 A C 1.570 179.182 177.584 0.046 0.000 1.164 83 A CA 1.594 53.666 52.037 0.058 0.000 0.644 83 A CB -0.374 18.677 19.000 0.084 0.000 0.805 83 A HN 0.423 nan 8.150 nan 0.000 0.449 84 G N -3.150 105.676 108.800 0.043 0.000 2.161 84 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.140 84 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.140 84 G C -0.178 174.742 174.900 0.033 0.000 1.040 84 G CA -0.256 44.862 45.100 0.032 0.000 0.735 84 G HN 0.522 nan 8.290 nan 0.000 0.496 85 C N 1.685 121.013 119.300 0.046 0.000 2.366 85 C HA 0.886 5.346 4.460 -0.000 0.000 0.345 85 C C 1.260 176.276 174.990 0.042 0.000 1.209 85 C CA 0.177 59.224 59.018 0.049 0.000 2.050 85 C CB 1.173 28.956 27.740 0.071 0.000 2.359 85 C HN 0.927 nan 8.230 nan 0.000 0.527 86 S N 1.901 117.618 115.700 0.028 0.000 2.693 86 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 86 S C 0.615 175.222 174.600 0.013 0.000 1.192 86 S CA -0.556 57.641 58.200 -0.005 0.000 0.994 86 S CB 0.691 63.880 63.200 -0.018 0.000 1.012 86 S HN 0.737 nan 8.310 nan 0.000 0.550 87 K N 0.259 120.606 120.400 -0.088 0.000 2.283 87 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 87 K C 2.209 178.852 176.600 0.070 0.000 1.048 87 K CA 1.360 57.600 56.287 -0.077 0.000 0.948 87 K CB -0.995 31.134 32.500 -0.620 0.000 0.742 87 K HN 0.846 nan 8.250 nan 0.000 0.458 88 D N 1.936 122.343 120.400 0.012 0.000 2.097 88 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 88 D C 1.795 178.126 176.300 0.052 0.000 0.989 88 D CA 1.284 55.302 54.000 0.030 0.000 0.827 88 D CB -0.279 40.524 40.800 0.006 0.000 0.966 88 D HN 0.402 nan 8.370 nan 0.000 0.456 89 E N -0.312 119.920 120.200 0.053 0.000 2.046 89 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 89 E C 2.346 178.991 176.600 0.074 0.000 0.982 89 E CA 0.558 56.990 56.400 0.053 0.000 0.800 89 E CB -0.021 29.706 29.700 0.045 0.000 0.756 89 E HN 0.392 nan 8.360 nan 0.000 0.449 90 I N 1.106 121.746 120.570 0.117 0.000 2.381 90 I HA -0.264 3.906 4.170 -0.000 0.000 0.255 90 I C 2.186 178.365 176.117 0.103 0.000 1.140 90 I CA 1.522 62.902 61.300 0.134 0.000 1.404 90 I CB -0.713 37.435 38.000 0.246 0.000 1.075 90 I HN 0.167 nan 8.210 nan 0.000 0.433 91 I N -0.406 120.235 120.570 0.119 0.000 3.035 91 I HA -0.080 4.090 4.170 -0.000 0.000 0.271 91 I C 2.181 178.321 176.117 0.038 0.000 1.190 91 I CA 0.255 61.603 61.300 0.080 0.000 1.472 91 I CB -0.151 37.920 38.000 0.118 0.000 1.116 91 I HN 0.014 nan 8.210 nan 0.000 0.443 92 E N 0.755 120.979 120.200 0.039 0.000 2.204 92 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 92 E C 1.086 177.694 176.600 0.013 0.000 0.990 92 E CA 0.608 57.021 56.400 0.021 0.000 0.821 92 E CB -0.280 29.433 29.700 0.023 0.000 0.750 92 E HN 0.286 nan 8.360 nan 0.000 0.477 99 V N -0.337 119.384 119.914 -0.322 0.000 2.358 99 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 99 V C 2.170 177.921 176.094 -0.572 0.000 1.047 99 V CA 2.452 64.459 62.300 -0.489 0.000 1.035 99 V CB -0.818 30.530 31.823 -0.791 0.000 0.658 99 V HN 0.662 nan 8.190 nan 0.000 0.452 100 Y N -0.512 119.782 120.300 -0.010 0.000 2.522 100 Y HA 0.445 4.995 4.550 -0.000 0.000 0.277 100 Y C 2.220 178.121 175.900 0.001 0.000 1.104 100 Y CA 0.575 58.673 58.100 -0.003 0.000 1.260 100 Y CB -0.405 38.048 38.460 -0.011 0.000 1.151 100 Y HN 0.138 nan 8.280 nan 0.000 0.539 101 A N -0.274 122.609 122.820 0.105 0.000 2.197 101 A HA 0.581 4.901 4.320 -0.000 0.000 0.210 101 A C 1.268 178.878 177.584 0.043 0.000 1.180 101 A CA 0.782 52.859 52.037 0.067 0.000 0.846 101 A CB -0.428 18.601 19.000 0.048 0.000 0.884 101 A HN 0.457 nan 8.150 nan 0.000 0.487 102 G N -2.266 106.548 108.800 0.023 0.000 2.541 102 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 102 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 102 G C 0.061 174.996 174.900 0.058 0.000 1.286 102 G CA -0.225 44.921 45.100 0.076 0.000 0.894 102 G HN 0.177 nan 8.290 nan 0.000 0.575 103 F N 1.254 121.192 119.950 -0.019 0.000 2.113 103 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 103 F C 0.588 176.383 175.800 -0.008 0.000 1.103 103 F CA 2.568 60.559 58.000 -0.016 0.000 1.248 103 F CB -1.064 37.926 39.000 -0.016 0.000 0.999 103 F HN 0.366 nan 8.300 nan 0.000 0.475 104 P HA -0.197 nan 4.420 nan 0.000 0.216 104 P C 1.433 178.757 177.300 0.040 0.000 1.150 104 P CA 2.175 65.329 63.100 0.090 0.000 0.837 104 P CB -0.221 31.523 31.700 0.073 0.000 0.786 105 A N -0.125 122.710 122.820 0.026 0.000 1.902 105 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 105 A C 2.308 179.875 177.584 -0.028 0.000 1.181 105 A CA 2.119 54.156 52.037 0.001 0.000 0.623 105 A CB -1.570 17.433 19.000 0.004 0.000 0.818 105 A HN 0.201 nan 8.150 nan 0.000 0.443 106 A N 0.085 122.863 122.820 -0.070 0.000 1.855 106 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 106 A C 2.015 179.555 177.584 -0.074 0.000 1.191 106 A CA 1.539 53.508 52.037 -0.113 0.000 0.613 106 A CB -0.550 18.299 19.000 -0.252 0.000 0.829 106 A HN 0.379 nan 8.150 nan 0.000 0.442 107 I N 0.783 121.327 120.570 -0.045 0.000 2.113 107 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 107 I C 2.296 178.408 176.117 -0.007 0.000 1.064 107 I CA 2.247 63.544 61.300 -0.003 0.000 1.320 107 I CB -1.727 36.301 38.000 0.046 0.000 1.028 107 I HN 0.493 nan 8.210 nan 0.000 0.406 108 N N 1.089 119.786 118.700 -0.005 0.000 2.058 108 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 108 N C 1.849 177.344 175.510 -0.024 0.000 1.037 108 N CA 1.975 55.020 53.050 -0.008 0.000 0.848 108 N CB -0.185 38.301 38.487 -0.001 0.000 1.021 108 N HN 0.314 nan 8.380 nan 0.000 0.422 109 A N -0.033 122.768 122.820 -0.031 0.000 1.940 109 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 109 A C 2.445 179.990 177.584 -0.065 0.000 1.176 109 A CA 1.780 53.791 52.037 -0.043 0.000 0.631 109 A CB -0.958 18.018 19.000 -0.040 0.000 0.814 109 A HN 0.208 nan 8.150 nan 0.000 0.446 110 V N -0.273 119.607 119.914 -0.058 0.000 2.270 110 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 110 V C 2.528 178.580 176.094 -0.070 0.000 1.043 110 V CA 1.902 64.164 62.300 -0.063 0.000 1.014 110 V CB -0.738 31.065 31.823 -0.034 0.000 0.645 110 V HN 0.579 nan 8.190 nan 0.000 0.447 111 L N -0.077 121.121 121.223 -0.042 0.000 2.129 111 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 111 L C 2.588 179.424 176.870 -0.057 0.000 1.087 111 L CA 1.603 56.423 54.840 -0.032 0.000 0.757 111 L CB -0.584 41.467 42.059 -0.014 0.000 0.896 111 L HN 0.397 nan 8.230 nan 0.000 0.434 112 A N -0.491 122.286 122.820 -0.071 0.000 1.872 112 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 112 A C 2.438 179.930 177.584 -0.154 0.000 1.187 112 A CA 1.417 53.404 52.037 -0.083 0.000 0.614 112 A CB -0.717 18.247 19.000 -0.061 0.000 0.826 112 A HN 0.386 nan 8.150 nan 0.000 0.442 113 A N -0.461 122.215 122.820 -0.241 0.000 2.121 113 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 113 A C 2.037 179.198 177.584 -0.704 0.000 1.154 113 A CA 1.758 53.498 52.037 -0.497 0.000 0.679 113 A CB -0.397 18.256 19.000 -0.578 0.000 0.795 113 A HN 0.570 nan 8.150 nan 0.000 0.458 114 K N 0.112 120.309 120.400 -0.338 0.000 1.985 114 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 114 K C 1.833 178.405 176.600 -0.048 0.000 1.047 114 K CA 1.642 57.853 56.287 -0.126 0.000 0.932 114 K CB -0.259 32.236 32.500 -0.010 0.000 0.716 114 K HN 0.589 nan 8.250 nan 0.000 0.439 115 E N 0.167 120.335 120.200 -0.053 0.000 2.068 115 E HA -0.263 4.087 4.350 -0.000 0.000 0.207 115 E C 1.974 178.577 176.600 0.006 0.000 1.032 115 E CA 2.224 58.617 56.400 -0.012 0.000 0.839 115 E CB -0.298 29.389 29.700 -0.023 0.000 0.758 115 E HN 0.144 nan 8.360 nan 0.000 0.457 116 V N 0.990 120.875 119.914 -0.047 0.000 2.282 116 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 116 V C 2.150 178.329 176.094 0.142 0.000 1.057 116 V CA 1.853 64.155 62.300 0.003 0.000 1.032 116 V CB -0.695 31.092 31.823 -0.060 0.000 0.645 116 V HN 0.174 nan 8.190 nan 0.000 0.447 117 F N 1.079 121.037 119.950 0.014 0.000 2.069 117 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 117 F C 2.733 178.539 175.800 0.009 0.000 1.113 117 F CA 1.921 59.928 58.000 0.012 0.000 1.214 117 F CB -1.778 37.229 39.000 0.012 0.000 0.978 117 F HN 0.125 nan 8.300 nan 0.000 0.474 118 T N -0.698 113.994 114.554 0.229 0.000 2.788 118 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 118 T C 1.197 175.945 174.700 0.080 0.000 1.044 118 T CA 1.061 63.234 62.100 0.123 0.000 1.139 118 T CB -0.220 68.703 68.868 0.092 0.000 0.867 118 T HN -0.013 nan 8.240 nan 0.000 0.454 119 E N 1.999 122.243 120.200 0.074 0.000 2.528 119 E HA 0.106 4.456 4.350 -0.000 0.000 0.237 119 E C 0.215 176.841 176.600 0.044 0.000 1.408 119 E CA -0.004 56.426 56.400 0.049 0.000 1.571 119 E CB -0.653 29.069 29.700 0.037 0.000 1.395 119 E HN 0.439 nan 8.360 nan 0.000 0.438 120 N N 0.768 119.495 118.700 0.044 0.000 2.230 120 N HA 0.024 4.764 4.740 -0.000 0.000 0.202 120 N C -0.323 175.200 175.510 0.022 0.000 1.119 120 N CA 0.050 53.119 53.050 0.032 0.000 0.851 120 N CB 0.711 39.216 38.487 0.030 0.000 0.990 120 N HN 0.146 nan 8.380 nan 0.000 0.497 121 D N 0.000 120.414 120.400 0.023 0.000 6.856 121 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 121 D CA 0.000 54.010 54.000 0.017 0.000 0.868 121 D CB 0.000 40.808 40.800 0.013 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683