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_B 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 2.308 122.688 120.400 -0.033 0.000 2.219 2 K HA 0.732 5.052 4.320 0.000 0.000 0.258 2 K C -0.344 176.235 176.600 -0.035 0.000 1.008 2 K CA 0.227 56.490 56.287 -0.041 0.000 0.928 2 K CB 1.128 33.609 32.500 -0.032 0.000 0.983 2 K HN 0.823 nan 8.250 nan 0.000 0.484 3 G N 1.296 110.066 108.800 -0.050 0.000 2.741 3 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 3 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 3 G C -1.211 173.666 174.900 -0.039 0.000 1.457 3 G CA -0.561 44.514 45.100 -0.042 0.000 1.098 3 G HN 0.642 nan 8.290 nan 0.000 0.536 4 T N -1.430 113.115 114.554 -0.015 0.000 2.903 4 T HA 0.665 5.015 4.350 0.000 0.000 0.299 4 T C 0.759 175.473 174.700 0.023 0.000 1.093 4 T CA -0.478 61.619 62.100 -0.005 0.000 1.002 4 T CB 1.020 69.882 68.868 -0.010 0.000 1.127 4 T HN 1.352 nan 8.240 nan 0.000 0.488 5 C N 0.784 120.109 119.300 0.041 0.000 2.517 5 C HA 0.606 5.066 4.460 0.000 0.000 0.357 5 C C 1.902 176.954 174.990 0.103 0.000 1.485 5 C CA -0.203 58.867 59.018 0.086 0.000 2.148 5 C CB -0.579 27.226 27.740 0.108 0.000 2.019 5 C HN 1.111 nan 8.230 nan 0.000 0.576 6 H N 0.107 119.200 119.070 0.039 0.000 2.307 6 H HA -0.050 4.506 4.556 0.000 0.000 0.303 6 H C 2.232 177.577 175.328 0.030 0.000 1.073 6 H CA 2.799 58.865 56.048 0.031 0.000 1.338 6 H CB -0.553 29.229 29.762 0.033 0.000 1.389 6 H HN 0.893 nan 8.280 nan 0.000 0.503 7 C N -1.049 118.297 119.300 0.077 0.000 2.385 7 C HA 0.016 4.476 4.460 0.000 0.000 0.275 7 C C 2.506 177.473 174.990 -0.039 0.000 1.207 7 C CA 1.052 60.080 59.018 0.017 0.000 1.760 7 C CB -1.251 26.529 27.740 0.065 0.000 2.051 7 C HN 0.856 nan 8.230 nan 0.000 0.467 8 G N -0.251 108.538 108.800 -0.018 0.000 2.218 8 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 8 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 8 G C 1.058 175.951 174.900 -0.011 0.000 0.994 8 G CA 0.900 45.982 45.100 -0.030 0.000 0.637 8 G HN 1.189 nan 8.290 nan 0.000 0.505 9 A N -0.076 122.748 122.820 0.006 0.000 1.858 9 A HA 0.416 4.736 4.320 0.000 0.000 0.216 9 A C 1.459 179.045 177.584 0.004 0.000 1.190 9 A CA 1.999 54.041 52.037 0.009 0.000 0.617 9 A CB -0.383 18.631 19.000 0.025 0.000 0.827 9 A HN 1.146 nan 8.150 nan 0.000 0.443 10 V N 0.775 120.698 119.914 0.015 0.000 2.498 10 V HA 0.377 4.497 4.120 0.000 0.000 0.279 10 V C -0.047 176.038 176.094 -0.013 0.000 1.048 10 V CA -0.329 61.973 62.300 0.003 0.000 0.967 10 V CB 1.096 32.936 31.823 0.030 0.000 0.988 10 V HN 0.552 nan 8.190 nan 0.000 0.473 11 E N 4.737 124.913 120.200 -0.039 0.000 2.260 11 E HA 0.563 4.913 4.350 0.000 0.000 0.266 11 E C -1.148 175.397 176.600 -0.091 0.000 0.887 11 E CA -0.600 55.767 56.400 -0.054 0.000 0.777 11 E CB 1.890 31.562 29.700 -0.047 0.000 1.205 11 E HN 0.760 nan 8.360 nan 0.000 0.414 12 I N 0.157 120.657 120.570 -0.117 0.000 2.863 12 I HA 0.643 4.813 4.170 0.000 0.000 0.311 12 I C -0.580 175.447 176.117 -0.151 0.000 1.026 12 I CA -0.822 60.369 61.300 -0.182 0.000 1.077 12 I CB 2.039 39.866 38.000 -0.288 0.000 1.262 12 I HN 0.416 nan 8.210 nan 0.000 0.461 13 E N 2.753 122.850 120.200 -0.171 0.000 2.224 13 E HA 0.650 5.000 4.350 0.000 0.000 0.265 13 E C -1.984 174.525 176.600 -0.152 0.000 0.878 13 E CA -0.672 55.650 56.400 -0.129 0.000 0.759 13 E CB 2.818 32.456 29.700 -0.103 0.000 1.164 13 E HN 0.624 nan 8.360 nan 0.000 0.414 14 V N 3.170 123.010 119.914 -0.123 0.000 3.147 14 V HA 0.469 4.589 4.120 0.000 0.000 0.306 14 V C -1.826 174.217 176.094 -0.085 0.000 1.209 14 V CA -0.551 61.676 62.300 -0.121 0.000 1.023 14 V CB 2.375 34.107 31.823 -0.152 0.000 1.059 14 V HN 0.666 nan 8.190 nan 0.000 0.435 15 E N 4.097 124.254 120.200 -0.072 0.000 2.235 15 E HA 0.425 4.775 4.350 0.000 0.000 0.252 15 E C -0.903 175.658 176.600 -0.065 0.000 0.886 15 E CA -0.340 56.020 56.400 -0.067 0.000 0.767 15 E CB 1.751 31.421 29.700 -0.051 0.000 1.205 15 E HN 0.646 nan 8.360 nan 0.000 0.421 16 L N 3.351 124.514 121.223 -0.100 0.000 2.525 16 L HA -0.065 4.275 4.340 0.000 0.000 0.278 16 L C 1.919 178.741 176.870 -0.079 0.000 1.218 16 L CA -0.242 54.535 54.840 -0.105 0.000 0.878 16 L CB 0.197 42.124 42.059 -0.220 0.000 1.127 16 L HN 0.470 nan 8.230 nan 0.000 0.492 17 L N 3.381 124.580 121.223 -0.041 0.000 2.013 17 L HA -0.176 4.164 4.340 0.000 0.000 0.212 17 L C 0.999 177.843 176.870 -0.042 0.000 1.073 17 L CA 2.027 56.851 54.840 -0.026 0.000 0.753 17 L CB -0.416 41.642 42.059 -0.003 0.000 0.890 17 L HN 0.854 nan 8.230 nan 0.000 0.432 18 N N -0.476 118.190 118.700 -0.058 0.000 2.666 18 N HA 0.363 5.103 4.740 0.000 0.000 0.253 18 N C 0.079 175.528 175.510 -0.102 0.000 1.621 18 N CA 0.566 53.578 53.050 -0.063 0.000 0.785 18 N CB 0.244 38.714 38.487 -0.028 0.000 1.332 18 N HN 0.577 nan 8.380 nan 0.000 0.514 19 G N 0.827 109.507 108.800 -0.200 0.000 2.581 19 G HA2 -0.353 3.607 3.960 0.000 0.000 0.291 19 G HA3 -0.353 3.607 3.960 0.000 0.000 0.291 19 G C 0.157 174.826 174.900 -0.385 0.000 1.277 19 G CA 0.549 45.420 45.100 -0.380 0.000 0.959 19 G HN 0.294 nan 8.290 nan 0.000 0.554 20 F N 2.260 122.214 119.950 0.008 0.000 2.639 20 F HA 0.542 5.069 4.527 0.000 0.000 0.300 20 F C 2.364 178.169 175.800 0.008 0.000 1.109 20 F CA 0.579 58.584 58.000 0.008 0.000 1.335 20 F CB -0.312 38.690 39.000 0.003 0.000 1.014 20 F HN 0.644 nan 8.300 nan 0.000 0.537 21 A N 0.800 123.686 122.820 0.110 0.000 1.873 21 A HA -0.250 4.070 4.320 0.000 0.000 0.218 21 A C 1.540 179.169 177.584 0.076 0.000 1.193 21 A CA 2.247 54.331 52.037 0.078 0.000 0.629 21 A CB -0.820 18.202 19.000 0.037 0.000 0.826 21 A HN 0.417 nan 8.150 nan 0.000 0.447 22 D N -0.390 120.054 120.400 0.073 0.000 2.460 22 D HA 0.450 5.090 4.640 0.000 0.000 0.229 22 D C 0.279 176.627 176.300 0.081 0.000 1.170 22 D CA 0.233 54.273 54.000 0.068 0.000 0.827 22 D CB -0.533 40.302 40.800 0.059 0.000 0.973 22 D HN 0.397 nan 8.370 nan 0.000 0.496 23 A N 1.193 124.072 122.820 0.099 0.000 2.526 23 A HA 0.279 4.599 4.320 0.000 0.000 0.267 23 A C 0.389 177.984 177.584 0.018 0.000 1.095 23 A CA -0.060 52.029 52.037 0.087 0.000 0.775 23 A CB -0.066 18.986 19.000 0.087 0.000 1.036 23 A HN 0.323 nan 8.150 nan 0.000 0.510 24 R N 1.797 122.305 120.500 0.014 0.000 2.930 24 R HA 0.705 5.045 4.340 0.000 0.000 0.257 24 R C -0.705 175.531 176.300 -0.107 0.000 1.107 24 R CA -0.994 55.082 56.100 -0.041 0.000 0.999 24 R CB 1.777 32.091 30.300 0.023 0.000 1.209 24 R HN 0.691 nan 8.270 nan 0.000 0.486 25 R N 0.443 120.814 120.500 -0.216 0.000 2.451 25 R HA 0.295 4.635 4.340 0.000 0.000 0.307 25 R C -0.914 175.376 176.300 -0.017 0.000 0.965 25 R CA -0.550 55.354 56.100 -0.326 0.000 0.865 25 R CB 1.925 31.569 30.300 -1.093 0.000 1.174 25 R HN 0.565 nan 8.270 nan 0.000 0.455 26 C N 3.105 122.450 119.300 0.074 0.000 2.539 26 C HA 0.198 4.658 4.460 0.000 0.000 0.392 26 C C 1.223 176.377 174.990 0.274 0.000 1.269 26 C CA -0.264 58.856 59.018 0.170 0.000 2.250 26 C CB 0.187 27.997 27.740 0.117 0.000 2.584 26 C HN 0.917 nan 8.230 nan 0.000 0.589 27 D N 3.049 123.609 120.400 0.266 0.000 2.462 27 D HA 0.075 4.715 4.640 0.000 0.000 0.221 27 D C 0.801 177.153 176.300 0.086 0.000 1.173 27 D CA -0.161 53.959 54.000 0.200 0.000 0.831 27 D CB -0.990 39.870 40.800 0.100 0.000 1.001 27 D HN 0.737 nan 8.370 nan 0.000 0.499 28 C N 0.226 119.584 119.300 0.097 0.000 2.705 28 C HA 0.408 4.868 4.460 0.000 0.000 0.365 28 C C 2.573 177.594 174.990 0.050 0.000 1.353 28 C CA 0.070 59.139 59.018 0.084 0.000 2.339 28 C CB 0.514 28.336 27.740 0.137 0.000 2.576 28 C HN 0.313 nan 8.230 nan 0.000 0.716 29 S N 0.933 116.653 115.700 0.034 0.000 2.389 29 S HA -0.297 4.173 4.470 0.000 0.000 0.231 29 S C 1.368 175.964 174.600 -0.007 0.000 1.052 29 S CA 2.131 60.324 58.200 -0.012 0.000 1.053 29 S CB -0.842 62.329 63.200 -0.049 0.000 0.886 29 S HN 1.012 nan 8.310 nan 0.000 0.456 30 F N 1.672 121.532 119.950 -0.152 0.000 2.188 30 F HA 0.150 4.677 4.527 0.000 0.000 0.289 30 F C 2.511 178.231 175.800 -0.133 0.000 1.082 30 F CA 0.236 58.130 58.000 -0.176 0.000 1.282 30 F CB -0.902 37.997 39.000 -0.169 0.000 1.060 30 F HN 0.295 nan 8.300 nan 0.000 0.493 31 C N 2.165 121.342 119.300 -0.205 0.000 2.411 31 C HA -0.181 4.279 4.460 0.000 0.000 0.279 31 C C 2.859 177.716 174.990 -0.222 0.000 1.288 31 C CA 1.417 60.247 59.018 -0.312 0.000 1.764 31 C CB -1.695 26.003 27.740 -0.070 0.000 1.974 31 C HN 0.570 nan 8.230 nan 0.000 0.498 32 R N 1.251 121.697 120.500 -0.091 0.000 2.115 32 R HA -0.039 4.301 4.340 0.000 0.000 0.230 32 R C 2.050 178.295 176.300 -0.092 0.000 1.111 32 R CA 1.248 57.349 56.100 0.003 0.000 0.976 32 R CB -0.499 29.808 30.300 0.012 0.000 0.870 32 R HN 0.458 nan 8.270 nan 0.000 0.445 33 R N 0.178 120.558 120.500 -0.200 0.000 2.189 33 R HA 0.070 4.410 4.340 0.000 0.000 0.218 33 R C 2.296 178.418 176.300 -0.297 0.000 1.074 33 R CA 0.910 56.878 56.100 -0.220 0.000 0.991 33 R CB -0.101 30.066 30.300 -0.221 0.000 0.883 33 R HN 0.276 nan 8.270 nan 0.000 0.457 34 R N -0.649 119.585 120.500 -0.443 0.000 2.056 34 R HA -0.040 4.300 4.340 0.000 0.000 0.227 34 R C 1.531 177.700 176.300 -0.219 0.000 1.149 34 R CA 1.543 57.373 56.100 -0.450 0.000 0.937 34 R CB -0.061 29.820 30.300 -0.699 0.000 0.835 34 R HN 0.413 nan 8.270 nan 0.000 0.430 35 G N -0.361 108.339 108.800 -0.166 0.000 2.420 35 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 35 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 35 G C 0.301 175.159 174.900 -0.069 0.000 1.117 35 G CA 0.022 45.080 45.100 -0.071 0.000 0.657 35 G HN 0.701 nan 8.290 nan 0.000 0.512 36 A N 0.585 123.396 122.820 -0.015 0.000 2.614 36 A HA 0.428 4.748 4.320 0.000 0.000 0.231 36 A C 0.575 178.176 177.584 0.029 0.000 1.076 36 A CA 1.018 53.100 52.037 0.075 0.000 0.767 36 A CB -0.026 19.169 19.000 0.325 0.000 1.012 36 A HN 1.019 nan 8.150 nan 0.000 0.512 37 I N 1.533 122.120 120.570 0.029 0.000 2.307 37 I HA 0.395 4.565 4.170 0.000 0.000 0.289 37 I C 0.719 176.902 176.117 0.109 0.000 1.021 37 I CA -0.007 61.287 61.300 -0.009 0.000 1.224 37 I CB 1.040 38.996 38.000 -0.074 0.000 1.376 37 I HN 0.705 nan 8.210 nan 0.000 0.470 38 A N 5.591 128.512 122.820 0.167 0.000 2.310 38 A HA 0.866 5.186 4.320 0.000 0.000 0.299 38 A C -0.132 177.577 177.584 0.209 0.000 1.147 38 A CA -0.342 51.854 52.037 0.265 0.000 0.818 38 A CB 0.978 20.225 19.000 0.411 0.000 1.096 38 A HN 0.767 nan 8.150 nan 0.000 0.495 39 A N 1.346 124.298 122.820 0.220 0.000 2.380 39 A HA 0.780 5.100 4.320 0.000 0.000 0.315 39 A C 0.229 177.899 177.584 0.143 0.000 1.101 39 A CA -0.474 51.677 52.037 0.191 0.000 0.771 39 A CB 0.823 19.977 19.000 0.256 0.000 1.287 39 A HN 0.798 nan 8.150 nan 0.000 0.436 40 T N 0.924 115.538 114.554 0.099 0.000 2.899 40 T HA 0.652 5.002 4.350 0.000 0.000 0.284 40 T C 0.011 174.748 174.700 0.061 0.000 1.004 40 T CA 0.521 62.671 62.100 0.082 0.000 1.043 40 T CB 1.291 70.196 68.868 0.061 0.000 1.013 40 T HN 1.555 nan 8.240 nan 0.000 0.518 41 A N 2.124 124.997 122.820 0.088 0.000 2.513 41 A HA 0.571 4.891 4.320 0.000 0.000 0.296 41 A C -0.370 177.286 177.584 0.120 0.000 1.052 41 A CA -0.910 51.177 52.037 0.083 0.000 0.714 41 A CB 1.088 20.137 19.000 0.082 0.000 1.279 41 A HN 0.760 nan 8.150 nan 0.000 0.397 42 R N 1.813 122.356 120.500 0.073 0.000 2.585 42 R HA 0.029 4.369 4.340 0.000 0.000 0.275 42 R C 1.110 177.487 176.300 0.127 0.000 1.018 42 R CA -0.513 55.623 56.100 0.060 0.000 1.072 42 R CB 0.398 30.716 30.300 0.030 0.000 0.953 42 R HN 0.730 nan 8.270 nan 0.000 0.419 43 L N 2.684 123.930 121.223 0.039 0.000 2.137 43 L HA -0.211 4.129 4.340 0.000 0.000 0.213 43 L C 1.753 178.743 176.870 0.199 0.000 1.085 43 L CA 2.406 57.247 54.840 0.001 0.000 0.760 43 L CB -0.875 41.075 42.059 -0.182 0.000 0.893 43 L HN 0.725 nan 8.230 nan 0.000 0.434 44 S N -2.851 112.908 115.700 0.098 0.000 2.593 44 S HA 0.028 4.498 4.470 0.000 0.000 0.217 44 S C 0.853 175.486 174.600 0.055 0.000 0.966 44 S CA -0.051 58.193 58.200 0.072 0.000 0.914 44 S CB -0.008 63.211 63.200 0.032 0.000 0.776 44 S HN 0.380 nan 8.310 nan 0.000 0.523 45 D N 1.073 121.516 120.400 0.071 0.000 2.462 45 D HA 0.345 4.985 4.640 0.000 0.000 0.221 45 D C -0.341 175.944 176.300 -0.025 0.000 1.173 45 D CA -0.016 53.995 54.000 0.018 0.000 0.831 45 D CB 0.822 41.628 40.800 0.011 0.000 1.001 45 D HN 0.401 nan 8.370 nan 0.000 0.499 46 L N 1.156 122.355 121.223 -0.041 0.000 2.401 46 L HA 0.574 4.914 4.340 0.000 0.000 0.266 46 L C -1.431 175.276 176.870 -0.272 0.000 0.991 46 L CA -0.703 53.995 54.840 -0.236 0.000 0.818 46 L CB 1.605 43.366 42.059 -0.496 0.000 1.321 46 L HN -0.125 nan 8.230 nan 0.000 0.413 47 R N 3.311 123.627 120.500 -0.307 0.000 2.561 47 R HA 0.554 4.894 4.340 0.000 0.000 0.266 47 R C -1.905 174.228 176.300 -0.278 0.000 1.091 47 R CA -0.945 55.000 56.100 -0.257 0.000 0.927 47 R CB 1.370 31.582 30.300 -0.148 0.000 1.240 47 R HN 0.271 nan 8.270 nan 0.000 0.449 48 V N 3.322 123.073 119.914 -0.273 0.000 2.555 48 V HA 0.039 4.159 4.120 0.000 0.000 0.286 48 V C 1.085 177.089 176.094 -0.149 0.000 1.044 48 V CA -0.189 61.976 62.300 -0.226 0.000 1.026 48 V CB 1.452 33.150 31.823 -0.209 0.000 0.981 48 V HN 0.754 nan 8.190 nan 0.000 0.480 49 V N 4.430 124.270 119.914 -0.122 0.000 2.795 49 V HA 0.229 4.349 4.120 0.000 0.000 0.243 49 V C 0.811 176.864 176.094 -0.069 0.000 1.069 49 V CA 0.917 63.165 62.300 -0.088 0.000 1.089 49 V CB -0.155 31.622 31.823 -0.077 0.000 0.756 49 V HN 0.885 nan 8.190 nan 0.000 0.471 50 R N -1.812 118.648 120.500 -0.067 0.000 2.692 50 R HA 0.506 4.846 4.340 0.000 0.000 0.269 50 R C 0.438 176.711 176.300 -0.044 0.000 1.030 50 R CA 0.217 56.288 56.100 -0.049 0.000 0.882 50 R CB 1.611 31.889 30.300 -0.038 0.000 1.250 50 R HN 0.283 nan 8.270 nan 0.000 0.465 51 G N 0.641 109.422 108.800 -0.031 0.000 2.148 51 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 51 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 51 G C 0.764 175.647 174.900 -0.028 0.000 0.981 51 G CA 0.734 45.822 45.100 -0.020 0.000 0.670 51 G HN 0.879 nan 8.290 nan 0.000 0.528 52 A N 0.762 123.553 122.820 -0.048 0.000 1.940 52 A HA -0.010 4.310 4.320 0.000 0.000 0.219 52 A C 2.201 179.764 177.584 -0.035 0.000 1.176 52 A CA 2.300 54.296 52.037 -0.068 0.000 0.631 52 A CB -0.291 18.659 19.000 -0.083 0.000 0.814 52 A HN 1.073 nan 8.150 nan 0.000 0.446 53 E N 0.320 120.510 120.200 -0.017 0.000 2.409 53 E HA -0.154 4.196 4.350 0.000 0.000 0.198 53 E C 1.087 177.692 176.600 0.009 0.000 1.024 53 E CA 1.172 57.573 56.400 0.001 0.000 0.861 53 E CB -0.817 28.884 29.700 0.003 0.000 0.788 53 E HN 0.726 nan 8.360 nan 0.000 0.521 54 N N 0.345 119.049 118.700 0.007 0.000 2.280 54 N HA 0.093 4.833 4.740 0.000 0.000 0.192 54 N C -0.265 175.256 175.510 0.019 0.000 1.109 54 N CA -0.134 52.928 53.050 0.020 0.000 0.855 54 N CB 0.343 38.846 38.487 0.026 0.000 0.974 54 N HN 0.138 nan 8.380 nan 0.000 0.482 55 L N 1.379 122.609 121.223 0.012 0.000 2.276 55 L HA 0.251 4.591 4.340 0.000 0.000 0.286 55 L C 0.162 177.027 176.870 -0.010 0.000 1.061 55 L CA -0.212 54.637 54.840 0.016 0.000 0.807 55 L CB 1.682 43.764 42.059 0.039 0.000 1.177 55 L HN -0.131 nan 8.230 nan 0.000 0.429 56 T N 4.003 118.401 114.554 -0.259 0.000 2.845 56 T HA 0.385 4.735 4.350 0.000 0.000 0.288 56 T C -0.374 174.152 174.700 -0.290 0.000 0.980 56 T CA -0.308 61.574 62.100 -0.364 0.000 1.071 56 T CB 1.272 69.698 68.868 -0.736 0.000 0.941 56 T HN 0.214 nan 8.240 nan 0.000 0.487 57 L N 4.454 125.623 121.223 -0.091 0.000 2.295 57 L HA 0.628 4.968 4.340 0.000 0.000 0.285 57 L C -1.362 175.495 176.870 -0.022 0.000 1.035 57 L CA -0.687 54.059 54.840 -0.157 0.000 0.806 57 L CB 0.742 42.745 42.059 -0.092 0.000 1.214 57 L HN 0.649 nan 8.230 nan 0.000 0.426 58 Y N 3.984 124.181 120.300 -0.172 0.000 2.373 58 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 58 Y C -1.035 174.801 175.900 -0.105 0.000 0.979 58 Y CA -0.513 57.575 58.100 -0.018 0.000 1.080 58 Y CB 1.475 40.053 38.460 0.196 0.000 1.190 58 Y HN 0.730 nan 8.280 nan 0.000 0.446 59 Q N 5.761 125.161 119.800 -0.666 0.000 2.389 59 Q HA 0.658 4.998 4.340 0.000 0.000 0.277 59 Q C -1.764 173.838 176.000 -0.663 0.000 1.082 59 Q CA -0.979 54.425 55.803 -0.664 0.000 0.810 59 Q CB 3.115 31.595 28.738 -0.429 0.000 1.374 59 Q HN 0.631 nan 8.270 nan 0.000 0.422 60 F N -1.575 118.052 119.950 -0.538 0.000 2.713 60 F HA 0.804 5.332 4.527 0.000 0.000 0.311 60 F C 0.331 176.003 175.800 -0.213 0.000 1.141 60 F CA -0.051 57.720 58.000 -0.382 0.000 0.939 60 F CB 0.429 39.174 39.000 -0.426 0.000 1.325 60 F HN 0.756 nan 8.300 nan 0.000 0.453 61 G N 1.249 110.135 108.800 0.144 0.000 2.531 61 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 61 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 61 G C 0.869 175.737 174.900 -0.052 0.000 1.159 61 G CA 1.327 46.471 45.100 0.073 0.000 0.969 61 G HN 2.027 nan 8.290 nan 0.000 0.554 62 T N -0.866 113.638 114.554 -0.084 0.000 3.098 62 T HA 0.143 4.493 4.350 0.000 0.000 0.266 62 T C 1.328 175.946 174.700 -0.136 0.000 1.145 62 T CA 1.557 63.603 62.100 -0.090 0.000 1.092 62 T CB -0.283 68.539 68.868 -0.077 0.000 0.908 62 T HN 1.359 nan 8.240 nan 0.000 0.526 63 R N -0.010 120.363 120.500 -0.212 0.000 3.627 63 R HA -0.181 4.159 4.340 0.000 0.000 0.281 63 R C 0.777 176.937 176.300 -0.234 0.000 1.140 63 R CA 0.830 56.778 56.100 -0.253 0.000 0.761 63 R CB -2.637 27.556 30.300 -0.177 0.000 1.181 63 R HN 0.499 nan 8.270 nan 0.000 0.472 64 T N -0.245 114.168 114.554 -0.235 0.000 2.837 64 T HA 0.142 4.492 4.350 0.000 0.000 0.248 64 T C 1.197 175.751 174.700 -0.244 0.000 1.033 64 T CA 0.920 62.907 62.100 -0.188 0.000 1.150 64 T CB 0.067 68.852 68.868 -0.138 0.000 0.865 64 T HN 0.556 nan 8.240 nan 0.000 0.425 65 A N 1.770 124.401 122.820 -0.316 0.000 2.406 65 A HA 0.435 4.755 4.320 0.000 0.000 0.243 65 A C -0.094 177.102 177.584 -0.645 0.000 1.082 65 A CA 0.046 51.836 52.037 -0.413 0.000 0.786 65 A CB 0.136 18.899 19.000 -0.396 0.000 1.029 65 A HN 0.446 nan 8.150 nan 0.000 0.495 66 K N 1.664 121.620 120.400 -0.740 0.000 2.507 66 K HA 0.419 4.739 4.320 0.000 0.000 0.252 66 K C -1.593 174.353 176.600 -1.091 0.000 0.943 66 K CA -0.558 55.168 56.287 -0.934 0.000 0.808 66 K CB 1.576 33.576 32.500 -0.835 0.000 1.142 66 K HN 0.765 nan 8.250 nan 0.000 0.426 67 H N 2.086 120.826 119.070 -0.550 0.000 2.481 67 H HA 0.300 4.856 4.556 0.000 0.000 0.333 67 H C -0.678 174.531 175.328 -0.199 0.000 1.066 67 H CA -0.442 55.526 56.048 -0.133 0.000 1.209 67 H CB 1.095 30.950 29.762 0.156 0.000 1.445 67 H HN 0.422 nan 8.280 nan 0.000 0.488 68 W N 3.884 125.381 121.300 0.328 0.000 2.706 68 W HA 0.379 5.039 4.660 0.000 0.000 0.346 68 W C -0.566 176.163 176.519 0.350 0.000 1.071 68 W CA -0.800 56.623 57.345 0.129 0.000 1.206 68 W CB 1.680 31.048 29.460 -0.154 0.000 1.413 68 W HN 0.495 nan 8.180 nan 0.000 0.542 69 F N 0.141 120.352 119.950 0.435 0.000 2.672 69 F HA 0.438 4.965 4.527 0.000 0.000 0.311 69 F C -0.848 175.095 175.800 0.238 0.000 1.113 69 F CA -1.675 56.520 58.000 0.325 0.000 0.996 69 F CB -0.258 38.922 39.000 0.300 0.000 1.286 69 F HN 0.238 nan 8.300 nan 0.000 0.441 70 C N 4.524 124.055 119.300 0.385 0.000 2.642 70 C HA 0.297 4.757 4.460 0.000 0.000 0.420 70 C C 2.057 177.251 174.990 0.340 0.000 1.349 70 C CA 0.098 59.264 59.018 0.248 0.000 1.821 70 C CB -0.042 27.820 27.740 0.204 0.000 2.637 70 C HN 1.053 nan 8.230 nan 0.000 0.605 71 R N 3.083 123.696 120.500 0.188 0.000 2.307 71 R HA 0.014 4.354 4.340 0.000 0.000 0.199 71 R C 1.083 177.498 176.300 0.191 0.000 1.000 71 R CA 1.301 57.533 56.100 0.219 0.000 1.023 71 R CB -0.460 29.904 30.300 0.107 0.000 0.908 71 R HN 0.747 nan 8.270 nan 0.000 0.473 72 T N 0.616 115.267 114.554 0.161 0.000 2.980 72 T HA -0.039 4.311 4.350 0.000 0.000 0.239 72 T C 2.018 176.796 174.700 0.130 0.000 1.011 72 T CA 0.935 63.109 62.100 0.123 0.000 1.171 72 T CB -0.037 68.886 68.868 0.093 0.000 0.873 72 T HN 0.592 nan 8.240 nan 0.000 0.431 73 C N 1.374 120.764 119.300 0.150 0.000 2.673 73 C HA 0.648 5.108 4.460 0.000 0.000 0.264 73 C C 2.130 177.200 174.990 0.134 0.000 1.304 73 C CA -0.351 58.755 59.018 0.147 0.000 1.727 73 C CB -1.031 26.820 27.740 0.186 0.000 1.932 73 C HN 0.741 nan 8.230 nan 0.000 0.563 74 G N 1.363 110.278 108.800 0.193 0.000 2.155 74 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 74 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 74 G C -0.218 174.779 174.900 0.161 0.000 0.983 74 G CA 0.299 45.498 45.100 0.165 0.000 0.676 74 G HN 0.575 nan 8.290 nan 0.000 0.528 75 I N 1.043 121.745 120.570 0.221 0.000 2.396 75 I HA 0.225 4.395 4.170 0.000 0.000 0.289 75 I C 0.877 177.191 176.117 0.327 0.000 1.056 75 I CA -1.527 59.902 61.300 0.216 0.000 1.365 75 I CB -0.101 37.999 38.000 0.167 0.000 1.407 75 I HN 0.249 nan 8.210 nan 0.000 0.509 76 Y N 7.288 127.717 120.300 0.214 0.000 2.544 76 Y HA 0.104 4.654 4.550 0.000 0.000 0.330 76 Y C 1.313 177.383 175.900 0.284 0.000 1.136 76 Y CA 0.077 58.355 58.100 0.297 0.000 1.417 76 Y CB 0.909 39.494 38.460 0.209 0.000 1.229 76 Y HN 0.763 nan 8.280 nan 0.000 0.532 77 T N 2.127 116.650 114.554 -0.051 0.000 3.044 77 T HA 0.173 4.523 4.350 0.000 0.000 0.237 77 T C 0.112 174.705 174.700 -0.179 0.000 1.001 77 T CA 1.018 63.056 62.100 -0.103 0.000 1.160 77 T CB -0.235 68.758 68.868 0.209 0.000 0.889 77 T HN 0.871 nan 8.240 nan 0.000 0.442 78 H N 0.213 119.274 119.070 -0.015 0.000 2.932 78 H HA 0.541 5.097 4.556 0.000 0.000 0.307 78 H C -1.444 174.445 175.328 0.935 0.000 1.391 78 H CA -0.867 55.370 56.048 0.315 0.000 1.130 78 H CB 0.690 30.506 29.762 0.090 0.000 1.836 78 H HN 0.648 nan 8.280 nan 0.000 0.522 79 H N -0.518 119.022 119.070 0.784 0.000 3.064 79 H HA 0.280 4.836 4.556 0.000 0.000 0.352 79 H C -1.434 174.234 175.328 0.567 0.000 1.260 79 H CA -0.745 55.671 56.048 0.613 0.000 1.160 79 H CB 2.171 32.318 29.762 0.642 0.000 1.879 79 H HN 0.686 nan 8.280 nan 0.000 0.544 80 Q N 2.765 122.737 119.800 0.288 0.000 2.377 80 Q HA 0.265 4.605 4.340 0.000 0.000 0.249 80 Q C -0.448 175.554 176.000 0.004 0.000 1.005 80 Q CA -0.704 55.139 55.803 0.066 0.000 0.912 80 Q CB 0.600 29.347 28.738 0.015 0.000 1.223 80 Q HN 0.469 nan 8.270 nan 0.000 0.459 81 R N 2.443 122.945 120.500 0.004 0.000 2.566 81 R HA -0.123 4.218 4.340 0.000 0.000 0.273 81 R C 1.145 177.460 176.300 0.026 0.000 0.981 81 R CA 0.331 56.490 56.100 0.100 0.000 1.091 81 R CB 0.440 30.780 30.300 0.067 0.000 0.924 81 R HN 0.689 nan 8.270 nan 0.000 0.411 82 R N 1.980 122.508 120.500 0.046 0.000 2.090 82 R HA -0.137 4.203 4.340 0.000 0.000 0.228 82 R C 1.862 178.159 176.300 -0.004 0.000 1.110 82 R CA 1.903 57.992 56.100 -0.019 0.000 0.973 82 R CB -0.043 30.243 30.300 -0.024 0.000 0.869 82 R HN 0.783 nan 8.270 nan 0.000 0.440 83 S N 0.284 116.003 115.700 0.030 0.000 2.359 83 S HA -0.140 4.330 4.470 0.000 0.000 0.224 83 S C 0.906 175.510 174.600 0.007 0.000 1.035 83 S CA 1.036 59.251 58.200 0.026 0.000 1.018 83 S CB -0.221 63.009 63.200 0.050 0.000 0.876 83 S HN 0.351 nan 8.310 nan 0.000 0.448 84 N N 1.247 119.946 118.700 -0.001 0.000 2.609 84 N HA 0.411 5.152 4.740 0.000 0.000 0.268 84 N C -2.961 172.516 175.510 -0.056 0.000 1.106 84 N CA -2.115 50.921 53.050 -0.022 0.000 0.823 84 N CB 1.731 40.211 38.487 -0.013 0.000 1.263 84 N HN -0.120 nan 8.380 nan 0.000 0.533 85 P HA -0.040 nan 4.420 nan 0.000 0.229 85 P C 0.345 177.562 177.300 -0.138 0.000 1.150 85 P CA 0.973 64.013 63.100 -0.100 0.000 0.765 85 P CB 0.434 32.089 31.700 -0.076 0.000 0.783 86 E N -0.640 119.492 120.200 -0.113 0.000 2.474 86 E HA 0.096 4.446 4.350 0.000 0.000 0.195 86 E C 0.296 176.810 176.600 -0.143 0.000 1.039 86 E CA 0.398 56.728 56.400 -0.116 0.000 0.881 86 E CB 0.316 29.979 29.700 -0.061 0.000 0.970 86 E HN 0.488 nan 8.360 nan 0.000 0.486 87 E N -0.219 119.886 120.200 -0.158 0.000 2.244 87 E HA 0.425 4.775 4.350 0.000 0.000 0.266 87 E C -1.061 175.425 176.600 -0.191 0.000 0.914 87 E CA -0.720 55.610 56.400 -0.116 0.000 0.794 87 E CB 1.611 31.292 29.700 -0.031 0.000 1.210 87 E HN -0.111 nan 8.360 nan 0.000 0.414 88 Y N -0.478 119.827 120.300 0.009 0.000 2.549 88 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 88 Y C 0.509 176.370 175.900 -0.066 0.000 1.053 88 Y CA -0.737 57.368 58.100 0.008 0.000 1.105 88 Y CB 2.260 40.761 38.460 0.069 0.000 1.258 88 Y HN 0.585 nan 8.280 nan 0.000 0.478 89 G N 1.195 110.002 108.800 0.011 0.000 2.422 89 G HA2 0.557 4.517 3.960 0.000 0.000 0.317 89 G HA3 0.557 4.517 3.960 0.000 0.000 0.317 89 G C -1.818 173.251 174.900 0.282 0.000 1.210 89 G CA -0.562 44.511 45.100 -0.046 0.000 0.930 89 G HN 0.408 nan 8.290 nan 0.000 0.468 90 V N 2.866 122.928 119.914 0.248 0.000 2.448 90 V HA 0.304 4.424 4.120 0.000 0.000 0.295 90 V C 0.012 176.183 176.094 0.129 0.000 1.025 90 V CA -1.520 60.868 62.300 0.148 0.000 0.859 90 V CB 1.669 33.536 31.823 0.073 0.000 0.988 90 V HN 0.739 nan 8.190 nan 0.000 0.431 91 N N 3.768 122.420 118.700 -0.081 0.000 2.400 91 N HA -0.000 4.740 4.740 0.000 0.000 0.267 91 N C 1.234 176.760 175.510 0.026 0.000 1.208 91 N CA 0.284 53.307 53.050 -0.044 0.000 0.951 91 N CB 1.584 39.874 38.487 -0.328 0.000 1.227 91 N HN 0.720 nan 8.380 nan 0.000 0.488 92 V N 3.033 122.998 119.914 0.085 0.000 2.568 92 V HA -0.198 3.922 4.120 0.000 0.000 0.253 92 V C 2.087 178.183 176.094 0.003 0.000 1.072 92 V CA 1.967 64.313 62.300 0.077 0.000 1.084 92 V CB -1.226 30.587 31.823 -0.016 0.000 0.676 92 V HN 0.555 nan 8.190 nan 0.000 0.469 93 A N 1.611 124.426 122.820 -0.007 0.000 2.024 93 A HA -0.087 4.233 4.320 0.000 0.000 0.220 93 A C 2.195 179.783 177.584 0.007 0.000 1.164 93 A CA 2.071 54.100 52.037 -0.013 0.000 0.643 93 A CB -0.747 18.255 19.000 0.002 0.000 0.806 93 A HN 0.972 nan 8.150 nan 0.000 0.451 94 I N -3.009 117.568 120.570 0.011 0.000 3.226 94 I HA 0.211 4.381 4.170 0.000 0.000 0.277 94 I C 0.109 176.236 176.117 0.017 0.000 1.243 94 I CA -0.083 61.227 61.300 0.015 0.000 1.459 94 I CB -0.208 37.791 38.000 -0.002 0.000 1.093 94 I HN 0.020 nan 8.210 nan 0.000 0.453 95 L N 2.962 124.204 121.223 0.033 0.000 2.455 95 L HA 0.148 4.488 4.340 0.000 0.000 0.272 95 L C 0.669 177.565 176.870 0.044 0.000 1.174 95 L CA 0.205 55.075 54.840 0.051 0.000 0.869 95 L CB 0.369 42.503 42.059 0.126 0.000 1.130 95 L HN 0.312 nan 8.230 nan 0.000 0.474 96 E N 2.307 122.525 120.200 0.030 0.000 2.415 96 E HA 0.114 4.464 4.350 0.000 0.000 0.262 96 E C 1.111 177.732 176.600 0.037 0.000 1.038 96 E CA 0.728 57.142 56.400 0.024 0.000 0.921 96 E CB 0.518 30.224 29.700 0.010 0.000 0.950 96 E HN 0.783 nan 8.360 nan 0.000 0.438 97 G N 2.224 111.041 108.800 0.027 0.000 2.166 97 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 97 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 97 G C -0.157 174.767 174.900 0.040 0.000 0.986 97 G CA 0.375 45.494 45.100 0.031 0.000 0.683 97 G HN 0.431 nan 8.290 nan 0.000 0.527 98 V N 0.260 120.193 119.914 0.032 0.000 2.604 98 V HA 0.698 4.818 4.120 0.000 0.000 0.305 98 V C -0.354 175.712 176.094 -0.048 0.000 1.043 98 V CA -1.143 61.156 62.300 -0.001 0.000 0.888 98 V CB 2.057 33.896 31.823 0.027 0.000 0.995 98 V HN 0.293 nan 8.190 nan 0.000 0.429 99 N N 5.449 124.095 118.700 -0.090 0.000 2.573 99 N HA 0.395 5.135 4.740 0.000 0.000 0.262 99 N C -1.580 173.844 175.510 -0.143 0.000 1.029 99 N CA -2.004 50.995 53.050 -0.086 0.000 0.882 99 N CB 2.614 41.068 38.487 -0.055 0.000 1.204 99 N HN 0.276 nan 8.380 nan 0.000 0.519 100 P HA -0.197 nan 4.420 nan 0.000 0.219 100 P C 1.016 178.230 177.300 -0.143 0.000 1.144 100 P CA 0.831 63.818 63.100 -0.188 0.000 0.806 100 P CB 0.524 32.144 31.700 -0.133 0.000 0.771 101 R N 0.221 120.661 120.500 -0.100 0.000 2.285 101 R HA -0.077 4.263 4.340 0.000 0.000 0.213 101 R C 0.976 177.234 176.300 -0.071 0.000 1.068 101 R CA 1.004 57.061 56.100 -0.071 0.000 1.004 101 R CB -0.239 30.032 30.300 -0.049 0.000 0.873 101 R HN 0.087 nan 8.270 nan 0.000 0.467 102 D N 0.031 120.375 120.400 -0.093 0.000 2.350 102 D HA -0.019 4.621 4.640 0.000 0.000 0.213 102 D C 1.390 177.640 176.300 -0.084 0.000 1.031 102 D CA 0.332 54.287 54.000 -0.076 0.000 0.861 102 D CB 0.332 41.090 40.800 -0.070 0.000 0.926 102 D HN 0.298 nan 8.370 nan 0.000 0.520 103 L N 0.138 121.288 121.223 -0.122 0.000 2.492 103 L HA 0.160 4.500 4.340 0.000 0.000 0.223 103 L C 1.440 178.274 176.870 -0.061 0.000 1.132 103 L CA 0.201 54.976 54.840 -0.108 0.000 0.850 103 L CB -0.493 41.466 42.059 -0.167 0.000 0.966 103 L HN 0.038 nan 8.230 nan 0.000 0.454 104 G N 1.062 109.829 108.800 -0.055 0.000 2.645 104 G HA2 -0.347 3.613 3.960 0.000 0.000 0.239 104 G HA3 -0.347 3.613 3.960 0.000 0.000 0.239 104 G C -0.188 174.689 174.900 -0.038 0.000 1.331 104 G CA -0.210 44.870 45.100 -0.034 0.000 0.890 104 G HN 0.290 nan 8.290 nan 0.000 0.572 105 E N 0.123 120.313 120.200 -0.017 0.000 2.220 105 E HA 0.423 4.773 4.350 0.000 0.000 0.272 105 E C 0.839 177.419 176.600 -0.032 0.000 1.099 105 E CA 0.235 56.627 56.400 -0.013 0.000 0.907 105 E CB 0.487 30.201 29.700 0.024 0.000 1.022 105 E HN 1.444 nan 8.360 nan 0.000 0.428 106 V N 3.601 123.460 119.914 -0.091 0.000 2.567 106 V HA 0.650 4.770 4.120 0.000 0.000 0.289 106 V C -2.023 173.982 176.094 -0.147 0.000 1.049 106 V CA -2.044 60.185 62.300 -0.117 0.000 0.969 106 V CB 1.037 32.758 31.823 -0.170 0.000 0.995 106 V HN 0.663 nan 8.190 nan 0.000 0.471 107 P HA 0.193 nan 4.420 nan 0.000 0.275 107 P C -1.162 176.120 177.300 -0.029 0.000 1.227 107 P CA -0.148 62.959 63.100 0.012 0.000 0.781 107 P CB 0.497 32.226 31.700 0.049 0.000 0.906 108 W N 1.383 122.698 121.300 0.024 0.000 2.272 108 W HA 0.503 5.163 4.660 0.000 0.000 0.318 108 W C 1.244 177.781 176.519 0.029 0.000 1.255 108 W CA 0.240 57.599 57.345 0.023 0.000 1.200 108 W CB 0.068 29.535 29.460 0.012 0.000 1.170 108 W HN 0.406 nan 8.180 nan 0.000 0.549 109 T N 0.000 114.702 114.554 0.247 0.000 3.816 109 T HA 0.000 4.350 4.350 0.000 0.000 0.228 109 T CA 0.000 62.203 62.100 0.172 0.000 1.349 109 T CB 0.000 68.946 68.868 0.130 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658