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 3fac_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGTCHcGAV EIEVELLNGF ADARRCDCSF CRRRGAIAAT ARLSDLRVVR DATA SEQUENCE GAENLTLYQF GTRTAKHWFc RTCGIYTHHQ RRSNPEEYGV NVAILEGVNP DATA SEQUENCE RDLGEVPWT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 2.582 122.969 120.400 -0.021 0.000 2.174 2 K HA 0.781 5.101 4.320 0.000 0.000 0.275 2 K C -0.540 176.043 176.600 -0.029 0.000 1.015 2 K CA -0.131 56.136 56.287 -0.034 0.000 0.933 2 K CB 1.399 33.883 32.500 -0.027 0.000 1.025 2 K HN 0.813 nan 8.250 nan 0.000 0.463 3 G N 1.263 110.033 108.800 -0.051 0.000 2.591 3 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 3 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 3 G C -1.212 173.660 174.900 -0.046 0.000 1.334 3 G CA -0.591 44.482 45.100 -0.045 0.000 0.981 3 G HN 0.620 nan 8.290 nan 0.000 0.491 4 T N -1.750 112.789 114.554 -0.024 0.000 2.956 4 T HA 0.526 4.876 4.350 0.000 0.000 0.312 4 T C 0.567 175.274 174.700 0.012 0.000 1.151 4 T CA -0.561 61.530 62.100 -0.016 0.000 1.024 4 T CB 0.539 69.394 68.868 -0.022 0.000 1.140 4 T HN 1.393 nan 8.240 nan 0.000 0.473 5 C N 1.675 120.992 119.300 0.029 0.000 2.633 5 C HA 0.507 4.967 4.460 0.000 0.000 0.345 5 C C 1.971 177.008 174.990 0.077 0.000 1.384 5 C CA -0.041 59.022 59.018 0.075 0.000 2.418 5 C CB -0.840 26.957 27.740 0.095 0.000 2.425 5 C HN 1.157 nan 8.230 nan 0.000 0.705 6 H N 0.038 119.131 119.070 0.038 0.000 2.395 6 H HA -0.050 4.506 4.556 0.000 0.000 0.299 6 H C 2.078 177.423 175.328 0.028 0.000 1.070 6 H CA 2.453 58.518 56.048 0.029 0.000 1.356 6 H CB -0.313 29.468 29.762 0.031 0.000 1.401 6 H HN 0.875 nan 8.280 nan 0.000 0.524 7 c N -1.036 117.588 118.600 0.040 0.000 2.413 7 c HA 0.168 4.738 4.570 0.000 0.000 0.276 7 c C 2.485 176.538 174.090 -0.063 0.000 1.248 7 c CA 0.720 57.050 56.329 0.001 0.000 1.742 7 c CB -1.066 41.481 42.510 0.062 0.000 2.017 7 c HN 0.835 nan 8.230 nan 0.000 0.481 8 G N -0.063 108.708 108.800 -0.048 0.000 2.194 8 G HA2 -0.065 3.895 3.960 0.000 0.000 0.236 8 G HA3 -0.065 3.895 3.960 0.000 0.000 0.236 8 G C 1.054 175.940 174.900 -0.024 0.000 0.987 8 G CA 0.757 45.826 45.100 -0.051 0.000 0.635 8 G HN 1.114 nan 8.290 nan 0.000 0.520 9 A N -0.319 122.498 122.820 -0.004 0.000 1.873 9 A HA 0.478 4.798 4.320 0.000 0.000 0.215 9 A C 1.393 178.975 177.584 -0.002 0.000 1.186 9 A CA 1.974 54.013 52.037 0.003 0.000 0.616 9 A CB -0.201 18.812 19.000 0.021 0.000 0.823 9 A HN 1.156 nan 8.150 nan 0.000 0.442 10 V N 0.610 120.528 119.914 0.006 0.000 2.481 10 V HA 0.446 4.566 4.120 0.000 0.000 0.286 10 V C -0.137 175.942 176.094 -0.026 0.000 1.042 10 V CA -0.568 61.728 62.300 -0.007 0.000 0.928 10 V CB 1.289 33.123 31.823 0.018 0.000 0.986 10 V HN 0.532 nan 8.190 nan 0.000 0.462 11 E N 4.395 124.564 120.200 -0.051 0.000 2.275 11 E HA 0.658 5.008 4.350 0.000 0.000 0.270 11 E C -1.409 175.128 176.600 -0.104 0.000 0.882 11 E CA -0.648 55.713 56.400 -0.066 0.000 0.758 11 E CB 2.304 31.971 29.700 -0.055 0.000 1.195 11 E HN 0.782 nan 8.360 nan 0.000 0.419 12 I N 0.288 120.781 120.570 -0.128 0.000 3.002 12 I HA 0.670 4.840 4.170 0.000 0.000 0.310 12 I C -1.005 175.021 176.117 -0.152 0.000 1.087 12 I CA -0.913 60.274 61.300 -0.188 0.000 1.017 12 I CB 2.222 40.037 38.000 -0.309 0.000 1.226 12 I HN 0.470 nan 8.210 nan 0.000 0.443 13 E N 3.269 123.371 120.200 -0.163 0.000 2.210 13 E HA 0.699 5.049 4.350 0.000 0.000 0.266 13 E C -1.969 174.550 176.600 -0.135 0.000 0.883 13 E CA -0.785 55.543 56.400 -0.120 0.000 0.761 13 E CB 2.395 32.040 29.700 -0.092 0.000 1.156 13 E HN 0.710 nan 8.360 nan 0.000 0.412 14 V N 3.324 123.174 119.914 -0.106 0.000 3.012 14 V HA 0.469 4.589 4.120 0.000 0.000 0.307 14 V C -1.804 174.248 176.094 -0.070 0.000 1.166 14 V CA -0.572 61.669 62.300 -0.098 0.000 0.974 14 V CB 2.248 33.996 31.823 -0.124 0.000 1.040 14 V HN 0.771 nan 8.190 nan 0.000 0.428 15 E N 5.647 125.813 120.200 -0.057 0.000 2.149 15 E HA 0.408 4.758 4.350 0.000 0.000 0.255 15 E C -0.676 175.885 176.600 -0.066 0.000 0.888 15 E CA -0.361 56.006 56.400 -0.056 0.000 0.742 15 E CB 1.719 31.396 29.700 -0.038 0.000 1.164 15 E HN 0.670 nan 8.360 nan 0.000 0.422 16 L N 3.500 124.655 121.223 -0.112 0.000 2.540 16 L HA -0.081 4.260 4.340 0.000 0.000 0.276 16 L C 1.865 178.671 176.870 -0.107 0.000 1.212 16 L CA -0.213 54.539 54.840 -0.147 0.000 0.893 16 L CB 0.192 42.067 42.059 -0.306 0.000 1.138 16 L HN 0.465 nan 8.230 nan 0.000 0.491 17 L N 3.923 125.103 121.223 -0.072 0.000 1.989 17 L HA -0.186 4.154 4.340 0.000 0.000 0.211 17 L C 1.160 177.995 176.870 -0.058 0.000 1.071 17 L CA 2.048 56.859 54.840 -0.047 0.000 0.749 17 L CB -0.314 41.730 42.059 -0.025 0.000 0.890 17 L HN 0.837 nan 8.230 nan 0.000 0.431 18 N N -0.452 118.202 118.700 -0.077 0.000 2.703 18 N HA 0.348 5.088 4.740 0.000 0.000 0.283 18 N C 0.288 175.731 175.510 -0.111 0.000 1.851 18 N CA 0.484 53.493 53.050 -0.068 0.000 0.826 18 N CB 0.304 38.772 38.487 -0.032 0.000 1.239 18 N HN 0.563 nan 8.380 nan 0.000 0.495 19 G N 0.941 109.623 108.800 -0.196 0.000 2.627 19 G HA2 -0.362 3.598 3.960 0.000 0.000 0.312 19 G HA3 -0.362 3.598 3.960 0.000 0.000 0.312 19 G C 0.166 174.774 174.900 -0.488 0.000 1.299 19 G CA 0.841 45.733 45.100 -0.347 0.000 0.989 19 G HN 0.348 nan 8.290 nan 0.000 0.547 20 F N 2.281 122.237 119.950 0.009 0.000 2.684 20 F HA 0.584 5.112 4.527 0.000 0.000 0.298 20 F C 2.159 177.963 175.800 0.008 0.000 1.120 20 F CA 0.609 58.614 58.000 0.008 0.000 1.332 20 F CB 0.079 39.081 39.000 0.003 0.000 0.986 20 F HN 0.601 nan 8.300 nan 0.000 0.524 21 A N 0.740 123.623 122.820 0.105 0.000 1.845 21 A HA -0.217 4.103 4.320 0.000 0.000 0.215 21 A C 1.601 179.225 177.584 0.067 0.000 1.195 21 A CA 2.053 54.136 52.037 0.077 0.000 0.616 21 A CB -0.826 18.198 19.000 0.041 0.000 0.832 21 A HN 0.425 nan 8.150 nan 0.000 0.443 22 D N 0.101 120.532 120.400 0.052 0.000 2.344 22 D HA 0.419 5.059 4.640 0.000 0.000 0.242 22 D C 0.439 176.777 176.300 0.063 0.000 1.159 22 D CA 0.315 54.345 54.000 0.051 0.000 0.859 22 D CB -0.513 40.311 40.800 0.041 0.000 0.925 22 D HN 0.424 nan 8.370 nan 0.000 0.510 23 A N 0.894 123.765 122.820 0.086 0.000 2.548 23 A HA 0.354 4.674 4.320 0.000 0.000 0.247 23 A C 0.489 178.092 177.584 0.031 0.000 1.067 23 A CA 0.013 52.105 52.037 0.091 0.000 0.757 23 A CB 0.156 19.235 19.000 0.132 0.000 0.996 23 A HN 0.344 nan 8.150 nan 0.000 0.504 24 R N 1.367 121.877 120.500 0.016 0.000 2.929 24 R HA 0.669 5.010 4.340 0.000 0.000 0.259 24 R C -0.965 175.265 176.300 -0.117 0.000 1.141 24 R CA -1.057 55.013 56.100 -0.050 0.000 0.991 24 R CB 1.510 31.815 30.300 0.009 0.000 1.287 24 R HN 0.701 nan 8.270 nan 0.000 0.450 25 R N 0.468 120.841 120.500 -0.212 0.000 2.502 25 R HA 0.276 4.616 4.340 0.000 0.000 0.298 25 R C -1.016 175.294 176.300 0.017 0.000 1.018 25 R CA -0.504 55.419 56.100 -0.296 0.000 0.899 25 R CB 1.988 31.679 30.300 -1.015 0.000 1.181 25 R HN 0.576 nan 8.270 nan 0.000 0.444 26 C N 3.456 122.819 119.300 0.105 0.000 2.593 26 C HA 0.176 4.636 4.460 0.000 0.000 0.409 26 C C 1.149 176.321 174.990 0.303 0.000 1.304 26 C CA -0.241 58.896 59.018 0.198 0.000 2.007 26 C CB 0.019 27.843 27.740 0.140 0.000 2.614 26 C HN 0.889 nan 8.230 nan 0.000 0.585 27 D N 3.813 124.401 120.400 0.313 0.000 2.501 27 D HA 0.089 4.729 4.640 0.000 0.000 0.226 27 D C 0.852 177.207 176.300 0.091 0.000 1.198 27 D CA -0.201 53.935 54.000 0.226 0.000 0.830 27 D CB -1.015 39.820 40.800 0.058 0.000 1.014 27 D HN 0.739 nan 8.370 nan 0.000 0.496 28 C N 0.212 119.577 119.300 0.108 0.000 2.705 28 C HA 0.350 4.810 4.460 0.000 0.000 0.365 28 C C 2.543 177.570 174.990 0.062 0.000 1.353 28 C CA 0.072 59.146 59.018 0.093 0.000 2.339 28 C CB 0.457 28.286 27.740 0.149 0.000 2.576 28 C HN 0.321 nan 8.230 nan 0.000 0.716 29 S N 0.540 116.269 115.700 0.048 0.000 2.402 29 S HA -0.242 4.228 4.470 0.000 0.000 0.233 29 S C 1.310 175.928 174.600 0.029 0.000 1.030 29 S CA 1.839 60.046 58.200 0.012 0.000 1.003 29 S CB -0.724 62.467 63.200 -0.015 0.000 0.813 29 S HN 0.970 nan 8.310 nan 0.000 0.477 30 F N 1.734 121.617 119.950 -0.112 0.000 2.164 30 F HA 0.154 4.681 4.527 0.000 0.000 0.287 30 F C 2.504 178.230 175.800 -0.124 0.000 1.086 30 F CA 0.105 58.014 58.000 -0.152 0.000 1.249 30 F CB -0.998 37.913 39.000 -0.149 0.000 1.059 30 F HN 0.268 nan 8.300 nan 0.000 0.490 31 C N 2.305 121.452 119.300 -0.254 0.000 2.403 31 C HA -0.206 4.255 4.460 0.000 0.000 0.277 31 C C 2.878 177.730 174.990 -0.230 0.000 1.248 31 C CA 1.487 60.289 59.018 -0.360 0.000 1.762 31 C CB -1.699 25.987 27.740 -0.090 0.000 2.014 31 C HN 0.585 nan 8.230 nan 0.000 0.486 32 R N 1.338 121.794 120.500 -0.073 0.000 2.120 32 R HA -0.107 4.233 4.340 0.000 0.000 0.234 32 R C 2.089 178.341 176.300 -0.079 0.000 1.123 32 R CA 1.520 57.631 56.100 0.019 0.000 0.975 32 R CB -0.488 29.825 30.300 0.022 0.000 0.866 32 R HN 0.509 nan 8.270 nan 0.000 0.446 33 R N 0.168 120.555 120.500 -0.189 0.000 2.093 33 R HA 0.095 4.435 4.340 0.000 0.000 0.224 33 R C 2.494 178.620 176.300 -0.290 0.000 1.101 33 R CA 1.061 57.034 56.100 -0.212 0.000 0.979 33 R CB -0.170 30.007 30.300 -0.205 0.000 0.877 33 R HN 0.246 nan 8.270 nan 0.000 0.441 34 R N 0.002 120.208 120.500 -0.491 0.000 2.092 34 R HA -0.044 4.296 4.340 0.000 0.000 0.231 34 R C 0.962 177.128 176.300 -0.224 0.000 1.119 34 R CA 1.051 56.869 56.100 -0.470 0.000 0.970 34 R CB -0.299 29.518 30.300 -0.806 0.000 0.864 34 R HN 0.412 nan 8.270 nan 0.000 0.440 35 G N 0.847 109.540 108.800 -0.178 0.000 2.338 35 G HA2 -0.253 3.707 3.960 0.000 0.000 0.296 35 G HA3 -0.253 3.707 3.960 0.000 0.000 0.296 35 G C -0.235 174.644 174.900 -0.035 0.000 1.040 35 G CA 0.486 45.547 45.100 -0.065 0.000 1.004 35 G HN 0.593 nan 8.290 nan 0.000 0.509 36 A N -0.539 122.273 122.820 -0.013 0.000 2.384 36 A HA 0.876 5.196 4.320 0.000 0.000 0.312 36 A C 0.152 177.762 177.584 0.042 0.000 1.113 36 A CA -0.908 51.175 52.037 0.077 0.000 0.779 36 A CB 1.258 20.437 19.000 0.297 0.000 1.307 36 A HN 0.691 nan 8.150 nan 0.000 0.436 37 I N 1.306 121.899 120.570 0.037 0.000 2.395 37 I HA 0.471 4.641 4.170 0.000 0.000 0.289 37 I C 0.607 176.796 176.117 0.121 0.000 1.023 37 I CA 0.029 61.338 61.300 0.016 0.000 1.350 37 I CB 1.446 39.437 38.000 -0.014 0.000 1.409 37 I HN 0.692 nan 8.210 nan 0.000 0.507 38 A N 5.402 128.309 122.820 0.145 0.000 2.355 38 A HA 0.924 5.244 4.320 0.000 0.000 0.324 38 A C -0.653 177.041 177.584 0.184 0.000 1.117 38 A CA -0.519 51.654 52.037 0.227 0.000 0.785 38 A CB 1.544 20.751 19.000 0.344 0.000 1.254 38 A HN 0.789 nan 8.150 nan 0.000 0.453 39 A N 1.047 123.973 122.820 0.177 0.000 2.401 39 A HA 0.774 5.094 4.320 0.000 0.000 0.310 39 A C 0.129 177.765 177.584 0.087 0.000 1.075 39 A CA -0.456 51.645 52.037 0.108 0.000 0.746 39 A CB 0.838 19.871 19.000 0.056 0.000 1.277 39 A HN 0.822 nan 8.150 nan 0.000 0.425 40 T N 1.140 115.725 114.554 0.051 0.000 2.868 40 T HA 0.602 4.953 4.350 0.000 0.000 0.292 40 T C 0.127 174.843 174.700 0.027 0.000 1.028 40 T CA 0.736 62.866 62.100 0.051 0.000 1.059 40 T CB 1.087 69.974 68.868 0.033 0.000 0.991 40 T HN 1.716 nan 8.240 nan 0.000 0.531 41 A N 2.266 125.124 122.820 0.064 0.000 2.512 41 A HA 0.515 4.835 4.320 0.000 0.000 0.294 41 A C -0.319 177.323 177.584 0.098 0.000 1.054 41 A CA -0.992 51.084 52.037 0.066 0.000 0.756 41 A CB 1.045 20.091 19.000 0.077 0.000 1.293 41 A HN 0.765 nan 8.150 nan 0.000 0.395 42 R N 1.749 122.278 120.500 0.049 0.000 2.756 42 R HA 0.169 4.509 4.340 0.000 0.000 0.264 42 R C 0.755 177.097 176.300 0.071 0.000 1.026 42 R CA -0.265 55.847 56.100 0.021 0.000 1.121 42 R CB 0.385 30.688 30.300 0.005 0.000 0.999 42 R HN 0.726 nan 8.270 nan 0.000 0.449 43 L N 1.229 122.422 121.223 -0.050 0.000 2.127 43 L HA -0.205 4.135 4.340 0.000 0.000 0.211 43 L C 2.142 179.091 176.870 0.132 0.000 1.089 43 L CA 1.723 56.532 54.840 -0.052 0.000 0.757 43 L CB -0.397 41.543 42.059 -0.198 0.000 0.899 43 L HN 0.748 nan 8.230 nan 0.000 0.434 44 S N -2.649 113.084 115.700 0.056 0.000 2.603 44 S HA -0.020 4.450 4.470 0.000 0.000 0.220 44 S C 0.997 175.622 174.600 0.041 0.000 0.967 44 S CA 0.157 58.384 58.200 0.045 0.000 0.920 44 S CB -0.049 63.159 63.200 0.015 0.000 0.773 44 S HN 0.359 nan 8.310 nan 0.000 0.529 45 D N 0.645 121.083 120.400 0.063 0.000 2.433 45 D HA 0.303 4.944 4.640 0.000 0.000 0.211 45 D C -0.163 176.142 176.300 0.009 0.000 1.114 45 D CA 0.025 54.041 54.000 0.028 0.000 0.837 45 D CB 0.785 41.596 40.800 0.018 0.000 0.984 45 D HN 0.386 nan 8.370 nan 0.000 0.505 46 L N 1.588 122.836 121.223 0.041 0.000 2.362 46 L HA 0.497 4.837 4.340 0.000 0.000 0.275 46 L C -1.133 175.639 176.870 -0.164 0.000 0.998 46 L CA -0.643 54.131 54.840 -0.109 0.000 0.820 46 L CB 1.370 43.294 42.059 -0.226 0.000 1.270 46 L HN -0.150 nan 8.230 nan 0.000 0.415 47 R N 3.528 123.893 120.500 -0.224 0.000 2.626 47 R HA 0.595 4.935 4.340 0.000 0.000 0.274 47 R C -1.984 174.164 176.300 -0.254 0.000 1.031 47 R CA -0.913 55.063 56.100 -0.207 0.000 0.898 47 R CB 1.676 31.909 30.300 -0.112 0.000 1.222 47 R HN 0.310 nan 8.270 nan 0.000 0.455 48 V N 3.702 123.462 119.914 -0.257 0.000 2.470 48 V HA 0.031 4.151 4.120 0.000 0.000 0.276 48 V C 1.119 177.124 176.094 -0.149 0.000 1.040 48 V CA -0.167 61.994 62.300 -0.231 0.000 1.008 48 V CB 1.374 33.063 31.823 -0.225 0.000 0.990 48 V HN 0.756 nan 8.190 nan 0.000 0.477 49 V N 5.028 124.865 119.914 -0.128 0.000 2.725 49 V HA 0.159 4.279 4.120 0.000 0.000 0.247 49 V C 0.880 176.931 176.094 -0.072 0.000 1.058 49 V CA 1.130 63.376 62.300 -0.090 0.000 1.080 49 V CB -0.287 31.488 31.823 -0.080 0.000 0.713 49 V HN 0.891 nan 8.190 nan 0.000 0.465 50 R N -1.980 118.477 120.500 -0.073 0.000 2.690 50 R HA 0.495 4.835 4.340 0.000 0.000 0.269 50 R C 0.435 176.705 176.300 -0.049 0.000 1.037 50 R CA 0.236 56.304 56.100 -0.054 0.000 0.877 50 R CB 1.464 31.739 30.300 -0.042 0.000 1.255 50 R HN 0.259 nan 8.270 nan 0.000 0.467 51 G N 0.901 109.680 108.800 -0.036 0.000 2.159 51 G HA2 -0.349 3.611 3.960 0.000 0.000 0.256 51 G HA3 -0.349 3.611 3.960 0.000 0.000 0.256 51 G C 0.861 175.744 174.900 -0.029 0.000 0.977 51 G CA 0.680 45.765 45.100 -0.024 0.000 0.652 51 G HN 0.979 nan 8.290 nan 0.000 0.531 52 A N 0.940 123.730 122.820 -0.049 0.000 1.940 52 A HA -0.138 4.182 4.320 0.000 0.000 0.221 52 A C 2.227 179.795 177.584 -0.028 0.000 1.190 52 A CA 2.526 54.525 52.037 -0.063 0.000 0.647 52 A CB -0.365 18.590 19.000 -0.076 0.000 0.821 52 A HN 1.199 nan 8.150 nan 0.000 0.457 53 E N 0.227 120.419 120.200 -0.014 0.000 2.265 53 E HA -0.195 4.155 4.350 0.000 0.000 0.196 53 E C 1.244 177.850 176.600 0.009 0.000 0.996 53 E CA 1.452 57.853 56.400 0.002 0.000 0.832 53 E CB -0.846 28.855 29.700 0.003 0.000 0.756 53 E HN 0.780 nan 8.360 nan 0.000 0.491 54 N N 0.168 118.872 118.700 0.007 0.000 2.336 54 N HA 0.091 4.831 4.740 0.000 0.000 0.189 54 N C -0.138 175.380 175.510 0.013 0.000 1.113 54 N CA -0.171 52.888 53.050 0.016 0.000 0.858 54 N CB 0.296 38.796 38.487 0.022 0.000 0.970 54 N HN 0.123 nan 8.380 nan 0.000 0.471 55 L N 1.165 122.394 121.223 0.010 0.000 2.312 55 L HA 0.267 4.607 4.340 0.000 0.000 0.281 55 L C 0.079 176.942 176.870 -0.013 0.000 1.070 55 L CA -0.228 54.624 54.840 0.019 0.000 0.805 55 L CB 1.718 43.810 42.059 0.054 0.000 1.174 55 L HN -0.105 nan 8.230 nan 0.000 0.434 56 T N 3.764 118.172 114.554 -0.243 0.000 2.829 56 T HA 0.447 4.797 4.350 0.000 0.000 0.282 56 T C -0.525 174.037 174.700 -0.229 0.000 0.990 56 T CA -0.384 61.499 62.100 -0.363 0.000 1.028 56 T CB 1.582 69.937 68.868 -0.856 0.000 0.951 56 T HN 0.223 nan 8.240 nan 0.000 0.460 57 L N 4.336 125.524 121.223 -0.058 0.000 2.282 57 L HA 0.662 5.002 4.340 0.000 0.000 0.288 57 L C -1.437 175.442 176.870 0.014 0.000 1.033 57 L CA -0.786 53.977 54.840 -0.128 0.000 0.807 57 L CB 0.691 42.699 42.059 -0.084 0.000 1.209 57 L HN 0.658 nan 8.230 nan 0.000 0.423 58 Y N 4.146 124.376 120.300 -0.117 0.000 2.391 58 Y HA 0.674 5.224 4.550 0.000 0.000 0.341 58 Y C -1.040 174.832 175.900 -0.047 0.000 0.965 58 Y CA -0.503 57.613 58.100 0.028 0.000 1.067 58 Y CB 1.551 40.149 38.460 0.230 0.000 1.199 58 Y HN 0.767 nan 8.280 nan 0.000 0.450 59 Q N 5.533 124.970 119.800 -0.605 0.000 2.456 59 Q HA 0.670 5.010 4.340 0.000 0.000 0.283 59 Q C -1.806 173.825 176.000 -0.616 0.000 1.084 59 Q CA -0.978 54.432 55.803 -0.655 0.000 0.801 59 Q CB 3.281 31.763 28.738 -0.427 0.000 1.434 59 Q HN 0.656 nan 8.270 nan 0.000 0.419 60 F N -2.190 117.453 119.950 -0.512 0.000 2.773 60 F HA 0.744 5.271 4.527 0.000 0.000 0.314 60 F C 0.343 176.018 175.800 -0.208 0.000 1.160 60 F CA -0.084 57.702 58.000 -0.357 0.000 0.920 60 F CB 0.251 39.002 39.000 -0.415 0.000 1.323 60 F HN 0.765 nan 8.300 nan 0.000 0.457 61 G N 1.176 110.053 108.800 0.129 0.000 2.591 61 G HA2 -0.306 3.655 3.960 0.000 0.000 0.298 61 G HA3 -0.306 3.655 3.960 0.000 0.000 0.298 61 G C 0.999 175.863 174.900 -0.061 0.000 1.195 61 G CA 1.794 46.931 45.100 0.061 0.000 0.989 61 G HN 2.072 nan 8.290 nan 0.000 0.551 62 T N -0.961 113.538 114.554 -0.092 0.000 2.977 62 T HA 0.024 4.374 4.350 0.000 0.000 0.271 62 T C 1.522 176.133 174.700 -0.148 0.000 1.105 62 T CA 1.836 63.877 62.100 -0.099 0.000 1.116 62 T CB -0.293 68.520 68.868 -0.091 0.000 0.878 62 T HN 1.472 nan 8.240 nan 0.000 0.509 63 R N -0.416 119.942 120.500 -0.236 0.000 3.946 63 R HA -0.196 4.144 4.340 0.000 0.000 0.329 63 R C 1.154 177.299 176.300 -0.258 0.000 1.209 63 R CA 1.064 56.997 56.100 -0.279 0.000 0.909 63 R CB -2.805 27.382 30.300 -0.187 0.000 1.355 63 R HN 0.510 nan 8.270 nan 0.000 0.539 64 T N 0.264 114.678 114.554 -0.234 0.000 2.732 64 T HA 0.058 4.409 4.350 0.000 0.000 0.261 64 T C 1.239 175.790 174.700 -0.249 0.000 1.040 64 T CA 1.189 63.174 62.100 -0.191 0.000 1.145 64 T CB -0.005 68.779 68.868 -0.140 0.000 0.866 64 T HN 0.563 nan 8.240 nan 0.000 0.427 65 A N 1.609 124.234 122.820 -0.324 0.000 2.425 65 A HA 0.433 4.753 4.320 0.000 0.000 0.242 65 A C 0.061 177.256 177.584 -0.647 0.000 1.077 65 A CA 0.051 51.835 52.037 -0.422 0.000 0.781 65 A CB 0.179 18.937 19.000 -0.403 0.000 1.020 65 A HN 0.403 nan 8.150 nan 0.000 0.494 66 K N 1.426 121.391 120.400 -0.725 0.000 2.426 66 K HA 0.438 4.758 4.320 0.000 0.000 0.254 66 K C -1.488 174.476 176.600 -1.060 0.000 0.936 66 K CA -0.589 55.140 56.287 -0.930 0.000 0.801 66 K CB 1.520 33.494 32.500 -0.876 0.000 1.139 66 K HN 0.809 nan 8.250 nan 0.000 0.424 67 H N 1.739 120.482 119.070 -0.545 0.000 2.495 67 H HA 0.345 4.901 4.556 0.000 0.000 0.348 67 H C -0.723 174.469 175.328 -0.225 0.000 1.113 67 H CA -0.428 55.543 56.048 -0.129 0.000 1.195 67 H CB 1.259 31.131 29.762 0.184 0.000 1.521 67 H HN 0.417 nan 8.280 nan 0.000 0.509 68 W N 3.535 125.050 121.300 0.358 0.000 2.844 68 W HA 0.354 5.014 4.660 0.000 0.000 0.340 68 W C -0.820 175.936 176.519 0.396 0.000 1.093 68 W CA -0.847 56.611 57.345 0.187 0.000 1.212 68 W CB 1.844 31.256 29.460 -0.080 0.000 1.422 68 W HN 0.501 nan 8.180 nan 0.000 0.515 69 F N 0.439 120.661 119.950 0.453 0.000 2.650 69 F HA 0.468 4.995 4.527 0.000 0.000 0.310 69 F C -0.745 175.205 175.800 0.249 0.000 1.112 69 F CA -1.626 56.580 58.000 0.342 0.000 0.986 69 F CB -0.161 39.021 39.000 0.303 0.000 1.285 69 F HN 0.236 nan 8.300 nan 0.000 0.440 70 c N 4.802 123.624 118.600 0.370 0.000 2.596 70 c HA 0.256 4.826 4.570 0.000 0.000 0.414 70 c C 2.046 176.314 174.090 0.297 0.000 1.396 70 c CA 0.204 56.672 56.329 0.232 0.000 1.698 70 c CB -0.189 42.444 42.510 0.204 0.000 2.572 70 c HN 1.070 nan 8.230 nan 0.000 0.604 71 R N 3.205 123.793 120.500 0.146 0.000 2.299 71 R HA 0.021 4.361 4.340 0.000 0.000 0.197 71 R C 1.106 177.513 176.300 0.178 0.000 0.971 71 R CA 1.299 57.507 56.100 0.180 0.000 1.030 71 R CB -0.434 29.908 30.300 0.071 0.000 0.932 71 R HN 0.751 nan 8.270 nan 0.000 0.477 72 T N 0.728 115.372 114.554 0.151 0.000 2.990 72 T HA -0.055 4.295 4.350 0.000 0.000 0.237 72 T C 2.039 176.818 174.700 0.132 0.000 1.009 72 T CA 0.960 63.132 62.100 0.120 0.000 1.195 72 T CB -0.166 68.756 68.868 0.090 0.000 0.885 72 T HN 0.590 nan 8.240 nan 0.000 0.424 73 C N 1.683 121.073 119.300 0.150 0.000 2.618 73 C HA 0.617 5.077 4.460 0.000 0.000 0.264 73 C C 2.077 177.156 174.990 0.149 0.000 1.334 73 C CA -0.476 58.632 59.018 0.151 0.000 1.731 73 C CB -1.264 26.589 27.740 0.188 0.000 1.852 73 C HN 0.784 nan 8.230 nan 0.000 0.566 74 G N 1.418 110.346 108.800 0.213 0.000 2.179 74 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 74 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 74 G C -0.228 174.790 174.900 0.196 0.000 1.010 74 G CA 0.329 45.563 45.100 0.223 0.000 0.736 74 G HN 0.594 nan 8.290 nan 0.000 0.513 75 I N 0.742 121.459 120.570 0.246 0.000 2.352 75 I HA 0.224 4.394 4.170 0.000 0.000 0.290 75 I C 0.832 177.150 176.117 0.336 0.000 1.036 75 I CA -1.639 59.798 61.300 0.228 0.000 1.336 75 I CB 0.279 38.384 38.000 0.176 0.000 1.407 75 I HN 0.234 nan 8.210 nan 0.000 0.497 76 Y N 7.364 127.783 120.300 0.199 0.000 2.569 76 Y HA 0.059 4.609 4.550 0.000 0.000 0.332 76 Y C 1.298 177.356 175.900 0.263 0.000 1.120 76 Y CA 0.023 58.281 58.100 0.264 0.000 1.416 76 Y CB 0.762 39.314 38.460 0.153 0.000 1.210 76 Y HN 0.767 nan 8.280 nan 0.000 0.528 77 T N 2.402 117.006 114.554 0.084 0.000 2.988 77 T HA 0.163 4.513 4.350 0.000 0.000 0.240 77 T C 0.175 174.813 174.700 -0.104 0.000 1.014 77 T CA 1.071 63.156 62.100 -0.025 0.000 1.155 77 T CB -0.212 68.787 68.868 0.219 0.000 0.872 77 T HN 0.845 nan 8.240 nan 0.000 0.440 78 H N 0.356 119.459 119.070 0.055 0.000 2.932 78 H HA 0.546 5.102 4.556 0.000 0.000 0.307 78 H C -1.543 174.343 175.328 0.930 0.000 1.391 78 H CA -0.894 55.353 56.048 0.331 0.000 1.130 78 H CB 0.711 30.514 29.762 0.068 0.000 1.836 78 H HN 0.646 nan 8.280 nan 0.000 0.522 79 H N -0.377 119.098 119.070 0.675 0.000 3.085 79 H HA 0.261 4.817 4.556 0.000 0.000 0.356 79 H C -1.398 174.292 175.328 0.602 0.000 1.178 79 H CA -0.694 55.702 56.048 0.580 0.000 1.214 79 H CB 1.647 31.790 29.762 0.635 0.000 1.881 79 H HN 0.712 nan 8.280 nan 0.000 0.538 80 Q N 3.265 123.267 119.800 0.337 0.000 2.323 80 Q HA 0.221 4.561 4.340 0.000 0.000 0.257 80 Q C -0.231 175.706 176.000 -0.105 0.000 1.022 80 Q CA -0.564 55.298 55.803 0.097 0.000 0.919 80 Q CB 0.617 29.401 28.738 0.077 0.000 1.220 80 Q HN 0.507 nan 8.270 nan 0.000 0.427 81 R N 2.214 122.613 120.500 -0.168 0.000 2.758 81 R HA -0.100 4.240 4.340 0.000 0.000 0.263 81 R C 1.127 177.404 176.300 -0.039 0.000 1.010 81 R CA 0.328 56.390 56.100 -0.062 0.000 1.114 81 R CB 0.498 30.773 30.300 -0.043 0.000 0.985 81 R HN 0.674 nan 8.270 nan 0.000 0.439 82 R N 1.083 121.593 120.500 0.018 0.000 2.064 82 R HA -0.094 4.246 4.340 0.000 0.000 0.221 82 R C 2.011 178.303 176.300 -0.014 0.000 1.136 82 R CA 1.514 57.598 56.100 -0.027 0.000 0.980 82 R CB -0.125 30.168 30.300 -0.013 0.000 0.876 82 R HN 0.777 nan 8.270 nan 0.000 0.437 83 S N 0.383 116.096 115.700 0.021 0.000 2.420 83 S HA -0.140 4.330 4.470 0.000 0.000 0.237 83 S C 0.740 175.339 174.600 -0.003 0.000 1.023 83 S CA 1.033 59.244 58.200 0.018 0.000 0.991 83 S CB -0.196 63.030 63.200 0.042 0.000 0.792 83 S HN 0.352 nan 8.310 nan 0.000 0.488 84 N N 0.841 119.530 118.700 -0.018 0.000 2.621 84 N HA 0.375 5.115 4.740 0.000 0.000 0.271 84 N C -3.087 172.379 175.510 -0.073 0.000 1.181 84 N CA -1.881 51.146 53.050 -0.038 0.000 0.805 84 N CB 1.683 40.152 38.487 -0.029 0.000 1.351 84 N HN -0.143 nan 8.380 nan 0.000 0.539 85 P HA 0.008 nan 4.420 nan 0.000 0.236 85 P C 0.231 177.447 177.300 -0.140 0.000 1.172 85 P CA 0.902 63.938 63.100 -0.107 0.000 0.759 85 P CB 0.408 32.059 31.700 -0.082 0.000 0.843 86 E N -0.537 119.586 120.200 -0.128 0.000 2.501 86 E HA 0.154 4.504 4.350 0.000 0.000 0.200 86 E C 0.131 176.625 176.600 -0.176 0.000 1.016 86 E CA 0.237 56.552 56.400 -0.141 0.000 0.921 86 E CB 0.473 30.123 29.700 -0.084 0.000 1.034 86 E HN 0.451 nan 8.360 nan 0.000 0.468 87 E N -0.236 119.843 120.200 -0.203 0.000 2.343 87 E HA 0.393 4.743 4.350 0.000 0.000 0.270 87 E C -1.087 175.378 176.600 -0.225 0.000 0.895 87 E CA -0.781 55.518 56.400 -0.168 0.000 0.767 87 E CB 1.809 31.471 29.700 -0.063 0.000 1.248 87 E HN -0.110 nan 8.360 nan 0.000 0.440 88 Y N -0.275 120.024 120.300 -0.002 0.000 2.496 88 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 88 Y C 0.639 176.522 175.900 -0.029 0.000 1.140 88 Y CA -0.636 57.468 58.100 0.007 0.000 1.166 88 Y CB 2.152 40.673 38.460 0.102 0.000 1.249 88 Y HN 0.587 nan 8.280 nan 0.000 0.479 89 G N 0.818 109.697 108.800 0.132 0.000 2.470 89 G HA2 0.578 4.538 3.960 0.000 0.000 0.320 89 G HA3 0.578 4.538 3.960 0.000 0.000 0.320 89 G C -1.924 173.220 174.900 0.407 0.000 1.245 89 G CA -0.622 44.620 45.100 0.237 0.000 0.935 89 G HN 0.420 nan 8.290 nan 0.000 0.476 90 V N 2.694 122.774 119.914 0.277 0.000 2.531 90 V HA 0.284 4.404 4.120 0.000 0.000 0.301 90 V C -0.059 176.079 176.094 0.074 0.000 1.034 90 V CA -1.457 60.927 62.300 0.139 0.000 0.865 90 V CB 1.723 33.580 31.823 0.056 0.000 0.995 90 V HN 0.771 nan 8.190 nan 0.000 0.424 91 N N 3.680 122.290 118.700 -0.151 0.000 2.411 91 N HA -0.035 4.705 4.740 0.000 0.000 0.282 91 N C 1.322 176.835 175.510 0.005 0.000 1.322 91 N CA 0.490 53.462 53.050 -0.130 0.000 0.943 91 N CB 1.462 39.719 38.487 -0.384 0.000 1.266 91 N HN 0.702 nan 8.380 nan 0.000 0.486 92 V N 3.021 122.990 119.914 0.090 0.000 2.453 92 V HA -0.233 3.887 4.120 0.000 0.000 0.252 92 V C 2.074 178.201 176.094 0.055 0.000 1.068 92 V CA 2.033 64.415 62.300 0.136 0.000 1.070 92 V CB -1.350 30.562 31.823 0.148 0.000 0.664 92 V HN 0.583 nan 8.190 nan 0.000 0.461 93 A N 1.264 124.098 122.820 0.023 0.000 2.125 93 A HA 0.023 4.343 4.320 0.000 0.000 0.219 93 A C 2.140 179.733 177.584 0.015 0.000 1.156 93 A CA 1.740 53.782 52.037 0.008 0.000 0.671 93 A CB -0.764 18.242 19.000 0.011 0.000 0.794 93 A HN 0.946 nan 8.150 nan 0.000 0.459 94 I N -3.153 117.424 120.570 0.011 0.000 3.226 94 I HA 0.219 4.389 4.170 0.000 0.000 0.277 94 I C 0.067 176.191 176.117 0.012 0.000 1.243 94 I CA -0.088 61.218 61.300 0.010 0.000 1.459 94 I CB -0.162 37.830 38.000 -0.012 0.000 1.093 94 I HN -0.009 nan 8.210 nan 0.000 0.453 95 L N 3.204 124.446 121.223 0.031 0.000 2.410 95 L HA 0.157 4.497 4.340 0.000 0.000 0.273 95 L C 0.650 177.541 176.870 0.035 0.000 1.144 95 L CA 0.108 54.977 54.840 0.048 0.000 0.863 95 L CB 0.222 42.359 42.059 0.130 0.000 1.140 95 L HN 0.313 nan 8.230 nan 0.000 0.463 96 E N 2.977 123.190 120.200 0.022 0.000 2.694 96 E HA -0.024 4.326 4.350 0.000 0.000 0.250 96 E C 1.149 177.757 176.600 0.014 0.000 0.963 96 E CA 0.857 57.265 56.400 0.013 0.000 0.949 96 E CB 0.244 29.948 29.700 0.006 0.000 0.911 96 E HN 0.846 nan 8.360 nan 0.000 0.500 97 G N 2.843 111.643 108.800 0.000 0.000 2.162 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 97 G C -0.009 174.870 174.900 -0.034 0.000 0.976 97 G CA 0.180 45.274 45.100 -0.010 0.000 0.655 97 G HN 0.508 nan 8.290 nan 0.000 0.533 98 V N 1.616 121.503 119.914 -0.044 0.000 2.293 98 V HA 0.407 4.528 4.120 0.000 0.000 0.275 98 V C 0.191 176.225 176.094 -0.099 0.000 1.021 98 V CA -1.207 61.027 62.300 -0.111 0.000 0.815 98 V CB 1.473 33.201 31.823 -0.158 0.000 1.025 98 V HN 0.381 nan 8.190 nan 0.000 0.448 99 N N 8.069 126.709 118.700 -0.099 0.000 2.406 99 N HA 0.238 4.978 4.740 0.000 0.000 0.251 99 N C -1.081 174.369 175.510 -0.099 0.000 1.069 99 N CA -1.824 51.181 53.050 -0.075 0.000 0.947 99 N CB 2.132 40.585 38.487 -0.057 0.000 1.111 99 N HN 0.279 nan 8.380 nan 0.000 0.497 100 P HA -0.226 nan 4.420 nan 0.000 0.218 100 P C 1.213 178.465 177.300 -0.080 0.000 1.146 100 P CA 0.986 64.033 63.100 -0.088 0.000 0.820 100 P CB 0.363 32.030 31.700 -0.055 0.000 0.778 101 R N 0.811 121.273 120.500 -0.063 0.000 2.105 101 R HA -0.135 4.205 4.340 0.000 0.000 0.239 101 R C 1.219 177.484 176.300 -0.058 0.000 1.135 101 R CA 1.749 57.819 56.100 -0.051 0.000 0.967 101 R CB -0.636 29.642 30.300 -0.038 0.000 0.861 101 R HN 0.093 nan 8.270 nan 0.000 0.442 102 D N 0.705 121.060 120.400 -0.075 0.000 2.378 102 D HA -0.076 4.564 4.640 0.000 0.000 0.227 102 D C 1.554 177.798 176.300 -0.092 0.000 1.012 102 D CA 0.488 54.441 54.000 -0.079 0.000 0.905 102 D CB 0.130 40.876 40.800 -0.090 0.000 0.895 102 D HN 0.364 nan 8.370 nan 0.000 0.532 103 L N -0.242 120.921 121.223 -0.100 0.000 2.446 103 L HA 0.140 4.481 4.340 0.000 0.000 0.219 103 L C 1.496 178.333 176.870 -0.055 0.000 1.116 103 L CA 0.244 55.028 54.840 -0.094 0.000 0.844 103 L CB -0.317 41.679 42.059 -0.104 0.000 0.970 103 L HN 0.067 nan 8.230 nan 0.000 0.457 104 G N 0.950 109.722 108.800 -0.048 0.000 2.645 104 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 104 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 104 G C -0.154 174.729 174.900 -0.028 0.000 1.322 104 G CA -0.152 44.931 45.100 -0.030 0.000 0.898 104 G HN 0.295 nan 8.290 nan 0.000 0.573 105 E N -0.170 120.023 120.200 -0.012 0.000 2.406 105 E HA 0.391 4.741 4.350 0.000 0.000 0.258 105 E C 0.707 177.295 176.600 -0.021 0.000 1.043 105 E CA 0.455 56.852 56.400 -0.005 0.000 0.929 105 E CB 0.419 30.130 29.700 0.017 0.000 0.969 105 E HN 1.644 nan 8.360 nan 0.000 0.462 106 V N 3.145 123.023 119.914 -0.060 0.000 2.715 106 V HA 0.745 4.865 4.120 0.000 0.000 0.310 106 V C -2.158 173.855 176.094 -0.134 0.000 1.054 106 V CA -2.011 60.234 62.300 -0.091 0.000 0.928 106 V CB 1.382 33.127 31.823 -0.131 0.000 1.007 106 V HN 0.718 nan 8.190 nan 0.000 0.437 107 P HA 0.317 nan 4.420 nan 0.000 0.274 107 P C -1.488 175.739 177.300 -0.122 0.000 1.256 107 P CA -0.196 62.894 63.100 -0.016 0.000 0.795 107 P CB 0.717 32.443 31.700 0.043 0.000 1.038 108 W N -0.685 120.635 121.300 0.032 0.000 2.573 108 W HA 0.573 5.233 4.660 0.000 0.000 0.326 108 W C 0.925 177.466 176.519 0.037 0.000 1.049 108 W CA -0.036 57.328 57.345 0.031 0.000 1.220 108 W CB 0.869 30.341 29.460 0.021 0.000 1.373 108 W HN 0.422 nan 8.180 nan 0.000 0.507 109 T N 0.000 114.710 114.554 0.260 0.000 3.816 109 T HA 0.000 4.350 4.350 0.000 0.000 0.228 109 T CA 0.000 62.209 62.100 0.181 0.000 1.349 109 T CB 0.000 68.953 68.868 0.142 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658