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_C 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 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 0.968 121.355 120.400 -0.022 0.000 2.144 2 K HA 0.788 5.108 4.320 -0.000 0.000 0.270 2 K C -0.375 176.209 176.600 -0.027 0.000 1.005 2 K CA -0.183 56.085 56.287 -0.032 0.000 0.932 2 K CB 1.367 33.852 32.500 -0.025 0.000 1.021 2 K HN 0.826 nan 8.250 nan 0.000 0.462 3 G N 0.961 109.733 108.800 -0.045 0.000 2.612 3 G HA2 0.601 4.561 3.960 -0.000 0.000 0.298 3 G HA3 0.601 4.561 3.960 -0.000 0.000 0.298 3 G C -1.302 173.574 174.900 -0.040 0.000 1.336 3 G CA -0.639 44.437 45.100 -0.040 0.000 0.953 3 G HN 0.674 nan 8.290 nan 0.000 0.482 4 T N -2.439 112.102 114.554 -0.021 0.000 2.885 4 T HA 0.549 4.899 4.350 -0.000 0.000 0.322 4 T C 0.350 175.060 174.700 0.016 0.000 1.387 4 T CA -0.454 61.640 62.100 -0.011 0.000 1.041 4 T CB 0.675 69.534 68.868 -0.014 0.000 1.287 4 T HN 1.506 nan 8.240 nan 0.000 0.491 5 C N 0.791 120.110 119.300 0.033 0.000 2.411 5 C HA 0.645 5.105 4.460 -0.000 0.000 0.358 5 C C 1.974 177.016 174.990 0.087 0.000 1.349 5 C CA -0.201 58.863 59.018 0.076 0.000 2.326 5 C CB -0.476 27.323 27.740 0.099 0.000 2.166 5 C HN 1.142 nan 8.230 nan 0.000 0.609 6 H N 0.219 119.307 119.070 0.031 0.000 2.357 6 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 6 H C 2.150 177.492 175.328 0.023 0.000 1.082 6 H CA 2.707 58.769 56.048 0.023 0.000 1.342 6 H CB -0.367 29.409 29.762 0.024 0.000 1.389 6 H HN 0.891 nan 8.280 nan 0.000 0.511 7 C N -1.357 117.947 119.300 0.007 0.000 2.422 7 C HA 0.254 4.714 4.460 -0.000 0.000 0.279 7 C C 2.391 177.339 174.990 -0.070 0.000 1.305 7 C CA 0.561 59.555 59.018 -0.040 0.000 1.757 7 C CB -0.946 26.817 27.740 0.038 0.000 1.962 7 C HN 0.826 nan 8.230 nan 0.000 0.499 8 G N 0.118 108.891 108.800 -0.045 0.000 2.176 8 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.253 8 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.253 8 G C 1.088 175.975 174.900 -0.021 0.000 0.979 8 G CA 0.717 45.791 45.100 -0.043 0.000 0.641 8 G HN 1.220 nan 8.290 nan 0.000 0.530 9 A N -0.702 122.116 122.820 -0.003 0.000 1.930 9 A HA 0.496 4.816 4.320 -0.000 0.000 0.217 9 A C 1.338 178.922 177.584 0.000 0.000 1.175 9 A CA 1.889 53.928 52.037 0.004 0.000 0.627 9 A CB 0.052 19.065 19.000 0.022 0.000 0.815 9 A HN 1.126 nan 8.150 nan 0.000 0.443 10 V N 0.447 120.365 119.914 0.008 0.000 2.427 10 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 10 V C -0.253 175.827 176.094 -0.023 0.000 1.034 10 V CA -0.614 61.683 62.300 -0.004 0.000 0.893 10 V CB 1.401 33.238 31.823 0.023 0.000 0.982 10 V HN 0.525 nan 8.190 nan 0.000 0.452 11 E N 4.542 124.713 120.200 -0.048 0.000 2.275 11 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 11 E C -1.393 175.146 176.600 -0.101 0.000 0.882 11 E CA -0.655 55.707 56.400 -0.062 0.000 0.758 11 E CB 2.248 31.917 29.700 -0.052 0.000 1.195 11 E HN 0.769 nan 8.360 nan 0.000 0.419 12 I N 0.094 120.592 120.570 -0.121 0.000 3.002 12 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 12 I C -1.038 174.994 176.117 -0.142 0.000 1.087 12 I CA -0.869 60.323 61.300 -0.181 0.000 1.017 12 I CB 2.238 40.065 38.000 -0.289 0.000 1.226 12 I HN 0.502 nan 8.210 nan 0.000 0.443 13 E N 3.306 123.414 120.200 -0.154 0.000 2.224 13 E HA 0.664 5.014 4.350 -0.000 0.000 0.265 13 E C -2.082 174.444 176.600 -0.124 0.000 0.878 13 E CA -0.742 55.591 56.400 -0.111 0.000 0.759 13 E CB 2.738 32.386 29.700 -0.087 0.000 1.164 13 E HN 0.655 nan 8.360 nan 0.000 0.414 14 V N 3.388 123.244 119.914 -0.096 0.000 3.049 14 V HA 0.431 4.551 4.120 -0.000 0.000 0.309 14 V C -1.735 174.326 176.094 -0.056 0.000 1.148 14 V CA -0.554 61.695 62.300 -0.086 0.000 0.990 14 V CB 2.280 34.041 31.823 -0.104 0.000 1.039 14 V HN 0.720 nan 8.190 nan 0.000 0.430 15 E N 5.447 125.621 120.200 -0.044 0.000 2.255 15 E HA 0.400 4.750 4.350 -0.000 0.000 0.245 15 E C -0.625 175.949 176.600 -0.044 0.000 0.909 15 E CA -0.331 56.042 56.400 -0.045 0.000 0.747 15 E CB 1.626 31.306 29.700 -0.034 0.000 1.215 15 E HN 0.629 nan 8.360 nan 0.000 0.424 16 L N 2.341 123.520 121.223 -0.074 0.000 2.516 16 L HA -0.097 4.243 4.340 -0.000 0.000 0.288 16 L C 1.777 178.606 176.870 -0.069 0.000 1.246 16 L CA -0.192 54.599 54.840 -0.081 0.000 0.844 16 L CB 0.084 42.031 42.059 -0.187 0.000 1.106 16 L HN 0.423 nan 8.230 nan 0.000 0.509 17 L N 2.318 123.516 121.223 -0.040 0.000 1.982 17 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 17 L C 1.125 177.966 176.870 -0.048 0.000 1.078 17 L CA 1.842 56.664 54.840 -0.029 0.000 0.749 17 L CB -0.259 41.797 42.059 -0.005 0.000 0.894 17 L HN 0.649 nan 8.230 nan 0.000 0.436 18 N N 0.114 118.783 118.700 -0.053 0.000 2.660 18 N HA 0.305 5.045 4.740 -0.000 0.000 0.316 18 N C 0.506 175.954 175.510 -0.104 0.000 1.774 18 N CA 0.630 53.645 53.050 -0.058 0.000 0.946 18 N CB 0.601 39.074 38.487 -0.023 0.000 1.322 18 N HN 0.547 nan 8.380 nan 0.000 0.492 19 G N 1.284 109.962 108.800 -0.204 0.000 2.614 19 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.303 19 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.303 19 G C 0.082 174.733 174.900 -0.415 0.000 1.270 19 G CA 0.248 45.093 45.100 -0.424 0.000 0.988 19 G HN 0.326 nan 8.290 nan 0.000 0.551 20 F N 2.397 122.353 119.950 0.009 0.000 2.639 20 F HA 0.581 5.108 4.527 0.000 0.000 0.300 20 F C 2.359 178.164 175.800 0.008 0.000 1.109 20 F CA 0.518 58.523 58.000 0.009 0.000 1.335 20 F CB -0.314 38.689 39.000 0.004 0.000 1.014 20 F HN 0.630 nan 8.300 nan 0.000 0.537 21 A N 0.742 123.627 122.820 0.107 0.000 1.873 21 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 21 A C 1.782 179.410 177.584 0.074 0.000 1.193 21 A CA 2.175 54.257 52.037 0.075 0.000 0.629 21 A CB -0.704 18.316 19.000 0.033 0.000 0.826 21 A HN 0.412 nan 8.150 nan 0.000 0.447 22 D N -0.128 120.314 120.400 0.070 0.000 2.561 22 D HA 0.398 5.038 4.640 -0.000 0.000 0.232 22 D C 0.320 176.667 176.300 0.077 0.000 1.198 22 D CA 0.360 54.398 54.000 0.064 0.000 0.826 22 D CB -0.458 40.374 40.800 0.053 0.000 0.992 22 D HN 0.365 nan 8.370 nan 0.000 0.490 23 A N 1.124 124.004 122.820 0.099 0.000 2.522 23 A HA 0.292 4.612 4.320 -0.000 0.000 0.256 23 A C 0.373 177.970 177.584 0.022 0.000 1.086 23 A CA -0.001 52.090 52.037 0.091 0.000 0.763 23 A CB 0.239 19.300 19.000 0.100 0.000 1.024 23 A HN 0.304 nan 8.150 nan 0.000 0.502 24 R N 1.370 121.876 120.500 0.011 0.000 2.950 24 R HA 0.721 5.061 4.340 -0.000 0.000 0.253 24 R C -0.727 175.494 176.300 -0.132 0.000 1.168 24 R CA -0.981 55.089 56.100 -0.051 0.000 1.014 24 R CB 1.682 31.990 30.300 0.014 0.000 1.228 24 R HN 0.696 nan 8.270 nan 0.000 0.487 25 R N 0.617 120.970 120.500 -0.244 0.000 2.521 25 R HA 0.227 4.567 4.340 -0.000 0.000 0.295 25 R C -0.906 175.328 176.300 -0.109 0.000 1.183 25 R CA -0.447 55.423 56.100 -0.384 0.000 0.957 25 R CB 1.626 31.258 30.300 -1.113 0.000 1.171 25 R HN 0.595 nan 8.270 nan 0.000 0.494 26 C N 2.785 122.097 119.300 0.021 0.000 2.676 26 C HA 0.080 4.540 4.460 -0.000 0.000 0.416 26 C C 1.510 176.642 174.990 0.238 0.000 1.299 26 C CA 0.095 59.194 59.018 0.135 0.000 2.048 26 C CB 0.140 27.942 27.740 0.103 0.000 2.713 26 C HN 0.908 nan 8.230 nan 0.000 0.624 27 D N 3.076 123.639 120.400 0.272 0.000 2.479 27 D HA 0.041 4.681 4.640 -0.000 0.000 0.218 27 D C 0.762 177.139 176.300 0.128 0.000 1.177 27 D CA -0.109 54.045 54.000 0.257 0.000 0.830 27 D CB -0.885 40.042 40.800 0.211 0.000 1.014 27 D HN 0.795 nan 8.370 nan 0.000 0.503 28 C N 0.927 120.303 119.300 0.127 0.000 2.727 28 C HA 0.300 4.760 4.460 -0.000 0.000 0.401 28 C C 2.568 177.617 174.990 0.098 0.000 1.294 28 C CA 0.084 59.174 59.018 0.120 0.000 2.134 28 C CB 0.243 28.087 27.740 0.172 0.000 2.724 28 C HN 0.325 nan 8.230 nan 0.000 0.677 29 S N 1.144 116.895 115.700 0.084 0.000 2.428 29 S HA -0.281 4.189 4.470 -0.000 0.000 0.240 29 S C 1.202 175.844 174.600 0.071 0.000 1.036 29 S CA 2.075 60.304 58.200 0.049 0.000 1.009 29 S CB -0.727 62.487 63.200 0.023 0.000 0.803 29 S HN 1.044 nan 8.310 nan 0.000 0.486 30 F N 1.316 121.222 119.950 -0.072 0.000 2.222 30 F HA 0.217 4.744 4.527 -0.000 0.000 0.285 30 F C 2.493 178.223 175.800 -0.115 0.000 1.068 30 F CA -0.038 57.886 58.000 -0.126 0.000 1.265 30 F CB -0.881 38.040 39.000 -0.131 0.000 1.087 30 F HN 0.277 nan 8.300 nan 0.000 0.511 31 C N 2.438 121.584 119.300 -0.257 0.000 2.413 31 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 31 C C 2.872 177.711 174.990 -0.252 0.000 1.248 31 C CA 1.469 60.256 59.018 -0.384 0.000 1.742 31 C CB -1.643 26.022 27.740 -0.126 0.000 2.017 31 C HN 0.578 nan 8.230 nan 0.000 0.481 32 R N 1.357 121.813 120.500 -0.072 0.000 2.159 32 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 32 R C 2.038 178.295 176.300 -0.072 0.000 1.131 32 R CA 1.620 57.735 56.100 0.025 0.000 0.982 32 R CB -0.518 29.818 30.300 0.060 0.000 0.868 32 R HN 0.510 nan 8.270 nan 0.000 0.453 33 R N 0.059 120.452 120.500 -0.179 0.000 2.115 33 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 33 R C 2.409 178.545 176.300 -0.273 0.000 1.100 33 R CA 1.068 57.047 56.100 -0.201 0.000 0.980 33 R CB -0.046 30.137 30.300 -0.195 0.000 0.875 33 R HN 0.269 nan 8.270 nan 0.000 0.445 34 R N -0.602 119.640 120.500 -0.431 0.000 2.093 34 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 34 R C 1.498 177.672 176.300 -0.209 0.000 1.101 34 R CA 1.044 56.903 56.100 -0.402 0.000 0.979 34 R CB -0.111 29.788 30.300 -0.669 0.000 0.877 34 R HN 0.424 nan 8.270 nan 0.000 0.441 35 G N 0.614 109.306 108.800 -0.179 0.000 2.205 35 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.269 35 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.269 35 G C 0.317 175.166 174.900 -0.085 0.000 0.977 35 G CA 0.604 45.651 45.100 -0.088 0.000 0.652 35 G HN 0.626 nan 8.290 nan 0.000 0.539 36 A N -0.375 122.414 122.820 -0.053 0.000 2.332 36 A HA 0.687 5.007 4.320 -0.000 0.000 0.258 36 A C 0.601 178.187 177.584 0.003 0.000 1.087 36 A CA -0.177 51.881 52.037 0.035 0.000 0.802 36 A CB 0.390 19.538 19.000 0.246 0.000 1.042 36 A HN 0.720 nan 8.150 nan 0.000 0.489 37 I N 1.438 122.006 120.570 -0.003 0.000 2.352 37 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 37 I C 0.722 176.887 176.117 0.080 0.000 1.036 37 I CA 0.145 61.426 61.300 -0.032 0.000 1.336 37 I CB 1.049 38.999 38.000 -0.083 0.000 1.407 37 I HN 0.663 nan 8.210 nan 0.000 0.497 38 A N 5.761 128.650 122.820 0.115 0.000 2.324 38 A HA 0.885 5.205 4.320 -0.000 0.000 0.330 38 A C -0.339 177.357 177.584 0.188 0.000 1.165 38 A CA -0.438 51.732 52.037 0.222 0.000 0.813 38 A CB 1.229 20.426 19.000 0.327 0.000 1.197 38 A HN 0.783 nan 8.150 nan 0.000 0.484 39 A N 1.326 124.275 122.820 0.216 0.000 2.380 39 A HA 0.789 5.109 4.320 -0.000 0.000 0.315 39 A C 0.149 177.828 177.584 0.158 0.000 1.101 39 A CA -0.476 51.681 52.037 0.200 0.000 0.771 39 A CB 0.864 20.034 19.000 0.284 0.000 1.287 39 A HN 0.787 nan 8.150 nan 0.000 0.436 40 T N 1.114 115.736 114.554 0.113 0.000 2.909 40 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 40 T C 0.025 174.769 174.700 0.073 0.000 1.005 40 T CA 0.539 62.693 62.100 0.091 0.000 1.084 40 T CB 1.237 70.144 68.868 0.065 0.000 0.975 40 T HN 1.532 nan 8.240 nan 0.000 0.509 41 A N 2.611 125.487 122.820 0.094 0.000 2.540 41 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 41 A C -0.483 177.170 177.584 0.116 0.000 1.056 41 A CA -0.951 51.142 52.037 0.095 0.000 0.700 41 A CB 1.201 20.267 19.000 0.109 0.000 1.280 41 A HN 0.765 nan 8.150 nan 0.000 0.398 42 R N 1.687 122.230 120.500 0.072 0.000 2.543 42 R HA 0.298 4.638 4.340 -0.000 0.000 0.277 42 R C 0.927 177.280 176.300 0.090 0.000 1.074 42 R CA -0.462 55.663 56.100 0.041 0.000 1.076 42 R CB 0.508 30.817 30.300 0.015 0.000 0.993 42 R HN 0.757 nan 8.270 nan 0.000 0.459 43 L N 1.376 122.585 121.223 -0.023 0.000 2.034 43 L HA -0.326 4.014 4.340 -0.000 0.000 0.217 43 L C 2.359 179.314 176.870 0.141 0.000 1.077 43 L CA 2.129 56.957 54.840 -0.020 0.000 0.769 43 L CB -0.741 41.210 42.059 -0.179 0.000 0.890 43 L HN 0.771 nan 8.230 nan 0.000 0.435 44 S N -1.708 114.026 115.700 0.056 0.000 2.469 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 44 S C 1.206 175.833 174.600 0.045 0.000 0.998 44 S CA 1.159 59.385 58.200 0.044 0.000 0.957 44 S CB -0.290 62.919 63.200 0.016 0.000 0.764 44 S HN 0.435 nan 8.310 nan 0.000 0.514 45 D N 0.614 121.051 120.400 0.062 0.000 2.369 45 D HA 0.356 4.997 4.640 -0.000 0.000 0.211 45 D C 0.025 176.335 176.300 0.016 0.000 1.077 45 D CA 0.044 54.062 54.000 0.032 0.000 0.842 45 D CB 0.546 41.359 40.800 0.022 0.000 0.947 45 D HN 0.417 nan 8.370 nan 0.000 0.509 46 L N 0.746 121.995 121.223 0.043 0.000 2.371 46 L HA 0.602 4.942 4.340 -0.000 0.000 0.262 46 L C -1.508 175.271 176.870 -0.151 0.000 1.006 46 L CA -0.689 54.091 54.840 -0.101 0.000 0.818 46 L CB 1.725 43.646 42.059 -0.229 0.000 1.354 46 L HN -0.135 nan 8.230 nan 0.000 0.415 47 R N 2.358 122.698 120.500 -0.266 0.000 2.725 47 R HA 0.468 4.808 4.340 -0.000 0.000 0.254 47 R C -2.007 174.120 176.300 -0.288 0.000 1.076 47 R CA -1.010 54.946 56.100 -0.241 0.000 0.940 47 R CB 1.026 31.251 30.300 -0.125 0.000 1.260 47 R HN 0.257 nan 8.270 nan 0.000 0.466 48 V N 3.023 122.764 119.914 -0.289 0.000 2.470 48 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 48 V C 1.169 177.167 176.094 -0.158 0.000 1.040 48 V CA -0.225 61.925 62.300 -0.250 0.000 1.008 48 V CB 1.328 33.009 31.823 -0.237 0.000 0.990 48 V HN 0.737 nan 8.190 nan 0.000 0.477 49 V N 4.846 124.680 119.914 -0.133 0.000 2.535 49 V HA 0.146 4.266 4.120 -0.000 0.000 0.246 49 V C 0.925 176.974 176.094 -0.074 0.000 1.045 49 V CA 1.211 63.455 62.300 -0.093 0.000 1.058 49 V CB -0.230 31.544 31.823 -0.081 0.000 0.689 49 V HN 0.891 nan 8.190 nan 0.000 0.461 50 R N -2.055 118.400 120.500 -0.074 0.000 2.664 50 R HA 0.491 4.831 4.340 -0.000 0.000 0.266 50 R C 0.350 176.621 176.300 -0.049 0.000 1.046 50 R CA 0.300 56.367 56.100 -0.054 0.000 0.885 50 R CB 1.570 31.845 30.300 -0.042 0.000 1.254 50 R HN 0.260 nan 8.270 nan 0.000 0.465 51 G N 1.096 109.874 108.800 -0.036 0.000 2.176 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 51 G C 0.812 175.695 174.900 -0.029 0.000 0.979 51 G CA 0.555 45.641 45.100 -0.024 0.000 0.641 51 G HN 0.921 nan 8.290 nan 0.000 0.530 52 A N 0.921 123.710 122.820 -0.053 0.000 1.958 52 A HA -0.077 4.243 4.320 -0.000 0.000 0.221 52 A C 2.216 179.780 177.584 -0.034 0.000 1.178 52 A CA 2.431 54.425 52.037 -0.071 0.000 0.642 52 A CB -0.336 18.608 19.000 -0.092 0.000 0.816 52 A HN 1.108 nan 8.150 nan 0.000 0.453 53 E N 0.212 120.402 120.200 -0.017 0.000 2.268 53 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 53 E C 1.141 177.748 176.600 0.012 0.000 0.995 53 E CA 1.324 57.725 56.400 0.001 0.000 0.836 53 E CB -0.735 28.966 29.700 0.003 0.000 0.763 53 E HN 0.662 nan 8.360 nan 0.000 0.491 54 N N 0.565 119.272 118.700 0.011 0.000 2.313 54 N HA 0.084 4.824 4.740 -0.000 0.000 0.207 54 N C -0.446 175.083 175.510 0.032 0.000 1.141 54 N CA -0.077 52.989 53.050 0.026 0.000 0.830 54 N CB 0.166 38.672 38.487 0.031 0.000 1.008 54 N HN 0.161 nan 8.380 nan 0.000 0.481 55 L N 1.029 122.265 121.223 0.020 0.000 2.295 55 L HA 0.307 4.647 4.340 -0.000 0.000 0.285 55 L C 0.054 176.924 176.870 0.001 0.000 1.035 55 L CA -0.407 54.449 54.840 0.026 0.000 0.806 55 L CB 1.851 43.928 42.059 0.030 0.000 1.214 55 L HN -0.125 nan 8.230 nan 0.000 0.426 56 T N 3.895 118.322 114.554 -0.212 0.000 2.882 56 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 56 T C -0.465 174.063 174.700 -0.287 0.000 0.992 56 T CA -0.351 61.535 62.100 -0.356 0.000 1.076 56 T CB 1.560 69.956 68.868 -0.785 0.000 0.961 56 T HN 0.206 nan 8.240 nan 0.000 0.490 57 L N 3.995 125.169 121.223 -0.083 0.000 2.282 57 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 57 L C -1.483 175.389 176.870 0.003 0.000 1.033 57 L CA -0.833 53.940 54.840 -0.112 0.000 0.807 57 L CB 0.719 42.763 42.059 -0.026 0.000 1.209 57 L HN 0.648 nan 8.230 nan 0.000 0.423 58 Y N 4.432 124.654 120.300 -0.129 0.000 2.326 58 Y HA 0.582 5.132 4.550 0.000 0.000 0.329 58 Y C -0.904 174.999 175.900 0.005 0.000 0.973 58 Y CA -0.543 57.578 58.100 0.036 0.000 1.162 58 Y CB 1.126 39.731 38.460 0.241 0.000 1.147 58 Y HN 0.731 nan 8.280 nan 0.000 0.456 59 Q N 5.975 125.511 119.800 -0.440 0.000 2.387 59 Q HA 0.706 5.046 4.340 -0.000 0.000 0.273 59 Q C -1.564 174.160 176.000 -0.461 0.000 1.089 59 Q CA -0.984 54.532 55.803 -0.477 0.000 0.824 59 Q CB 3.027 31.579 28.738 -0.310 0.000 1.367 59 Q HN 0.651 nan 8.270 nan 0.000 0.443 60 F N -2.131 117.528 119.950 -0.486 0.000 2.817 60 F HA 0.711 5.238 4.527 0.000 0.000 0.317 60 F C 0.424 176.094 175.800 -0.216 0.000 1.168 60 F CA -0.113 57.667 58.000 -0.366 0.000 0.911 60 F CB 0.193 38.906 39.000 -0.478 0.000 1.337 60 F HN 0.736 nan 8.300 nan 0.000 0.464 61 G N 1.235 110.106 108.800 0.117 0.000 2.602 61 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.310 61 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.310 61 G C 1.047 175.898 174.900 -0.082 0.000 1.183 61 G CA 2.050 47.171 45.100 0.036 0.000 0.979 61 G HN 2.036 nan 8.290 nan 0.000 0.545 62 T N -0.921 113.548 114.554 -0.141 0.000 3.072 62 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 62 T C 1.362 175.965 174.700 -0.161 0.000 1.127 62 T CA 1.449 63.474 62.100 -0.125 0.000 1.107 62 T CB -0.210 68.587 68.868 -0.118 0.000 0.910 62 T HN 1.255 nan 8.240 nan 0.000 0.513 63 R N 0.147 120.499 120.500 -0.248 0.000 3.627 63 R HA -0.171 4.169 4.340 -0.000 0.000 0.281 63 R C 0.656 176.823 176.300 -0.222 0.000 1.140 63 R CA 0.875 56.822 56.100 -0.256 0.000 0.761 63 R CB -2.596 27.604 30.300 -0.166 0.000 1.181 63 R HN 0.496 nan 8.270 nan 0.000 0.472 64 T N -0.713 113.701 114.554 -0.233 0.000 2.953 64 T HA 0.188 4.538 4.350 -0.000 0.000 0.247 64 T C 0.996 175.562 174.700 -0.223 0.000 1.029 64 T CA 0.817 62.808 62.100 -0.182 0.000 1.144 64 T CB 0.235 69.019 68.868 -0.141 0.000 0.870 64 T HN 0.512 nan 8.240 nan 0.000 0.446 65 A N 1.925 124.566 122.820 -0.299 0.000 2.388 65 A HA 0.508 4.828 4.320 -0.000 0.000 0.257 65 A C -0.150 177.114 177.584 -0.534 0.000 1.095 65 A CA -0.220 51.598 52.037 -0.365 0.000 0.791 65 A CB 0.261 19.046 19.000 -0.358 0.000 1.029 65 A HN 0.328 nan 8.150 nan 0.000 0.489 66 K N 2.261 122.308 120.400 -0.587 0.000 2.358 66 K HA 0.400 4.720 4.320 -0.000 0.000 0.260 66 K C -1.297 174.706 176.600 -0.995 0.000 0.956 66 K CA -0.558 55.231 56.287 -0.830 0.000 0.834 66 K CB 1.279 33.231 32.500 -0.913 0.000 1.102 66 K HN 0.771 nan 8.250 nan 0.000 0.431 67 H N 2.141 120.895 119.070 -0.527 0.000 2.459 67 H HA 0.294 4.850 4.556 0.000 0.000 0.332 67 H C -0.620 174.572 175.328 -0.227 0.000 1.094 67 H CA -0.339 55.639 56.048 -0.117 0.000 1.224 67 H CB 1.079 30.986 29.762 0.242 0.000 1.449 67 H HN 0.424 nan 8.280 nan 0.000 0.484 68 W N 3.878 125.380 121.300 0.337 0.000 2.781 68 W HA 0.354 5.014 4.660 -0.000 0.000 0.345 68 W C -0.683 176.045 176.519 0.349 0.000 1.085 68 W CA -0.812 56.612 57.345 0.132 0.000 1.198 68 W CB 1.736 31.119 29.460 -0.128 0.000 1.423 68 W HN 0.486 nan 8.180 nan 0.000 0.532 69 F N -0.003 120.214 119.950 0.445 0.000 2.688 69 F HA 0.430 4.957 4.527 -0.000 0.000 0.308 69 F C -0.868 175.073 175.800 0.235 0.000 1.117 69 F CA -1.724 56.471 58.000 0.326 0.000 0.976 69 F CB -0.239 38.938 39.000 0.296 0.000 1.291 69 F HN 0.234 nan 8.300 nan 0.000 0.439 70 C N 4.702 124.257 119.300 0.424 0.000 2.633 70 C HA 0.267 4.727 4.460 -0.000 0.000 0.415 70 C C 2.064 177.274 174.990 0.367 0.000 1.393 70 C CA 0.148 59.334 59.018 0.280 0.000 1.700 70 C CB -0.329 27.540 27.740 0.214 0.000 2.541 70 C HN 1.036 nan 8.230 nan 0.000 0.603 71 R N 3.290 123.926 120.500 0.227 0.000 2.307 71 R HA -0.003 4.337 4.340 -0.000 0.000 0.199 71 R C 1.025 177.439 176.300 0.189 0.000 1.000 71 R CA 1.436 57.681 56.100 0.241 0.000 1.023 71 R CB -0.419 29.958 30.300 0.128 0.000 0.908 71 R HN 0.749 nan 8.270 nan 0.000 0.473 72 T N 0.507 115.156 114.554 0.158 0.000 3.082 72 T HA -0.031 4.319 4.350 -0.000 0.000 0.235 72 T C 2.028 176.800 174.700 0.120 0.000 0.991 72 T CA 0.815 62.985 62.100 0.116 0.000 1.220 72 T CB -0.107 68.814 68.868 0.088 0.000 0.909 72 T HN 0.576 nan 8.240 nan 0.000 0.424 73 C N 1.536 120.918 119.300 0.137 0.000 2.594 73 C HA 0.630 5.090 4.460 -0.000 0.000 0.265 73 C C 2.246 177.309 174.990 0.122 0.000 1.351 73 C CA -0.422 58.679 59.018 0.138 0.000 1.744 73 C CB -1.155 26.693 27.740 0.179 0.000 1.890 73 C HN 0.774 nan 8.230 nan 0.000 0.551 74 G N 1.147 110.045 108.800 0.164 0.000 2.184 74 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 74 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 74 G C -0.154 174.825 174.900 0.130 0.000 0.975 74 G CA 0.273 45.446 45.100 0.122 0.000 0.642 74 G HN 0.563 nan 8.290 nan 0.000 0.536 75 I N 1.221 121.903 120.570 0.185 0.000 2.587 75 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 75 I C 0.941 177.235 176.117 0.296 0.000 1.134 75 I CA -1.256 60.157 61.300 0.189 0.000 1.410 75 I CB -0.472 37.620 38.000 0.152 0.000 1.392 75 I HN 0.255 nan 8.210 nan 0.000 0.545 76 Y N 7.523 127.932 120.300 0.181 0.000 2.496 76 Y HA 0.113 4.663 4.550 -0.000 0.000 0.334 76 Y C 1.317 177.373 175.900 0.259 0.000 1.080 76 Y CA -0.139 58.118 58.100 0.261 0.000 1.355 76 Y CB 0.828 39.383 38.460 0.158 0.000 1.193 76 Y HN 0.763 nan 8.280 nan 0.000 0.523 77 T N 2.363 116.907 114.554 -0.017 0.000 2.904 77 T HA 0.139 4.489 4.350 -0.000 0.000 0.243 77 T C 0.212 174.801 174.700 -0.185 0.000 1.024 77 T CA 1.151 63.199 62.100 -0.087 0.000 1.158 77 T CB -0.290 68.704 68.868 0.209 0.000 0.867 77 T HN 0.849 nan 8.240 nan 0.000 0.429 78 H N 0.383 119.448 119.070 -0.008 0.000 2.948 78 H HA 0.578 5.134 4.556 -0.000 0.000 0.315 78 H C -1.330 174.517 175.328 0.865 0.000 1.360 78 H CA -0.880 55.332 56.048 0.274 0.000 1.125 78 H CB 0.829 30.617 29.762 0.043 0.000 1.844 78 H HN 0.677 nan 8.280 nan 0.000 0.529 79 H N -0.638 118.804 119.070 0.620 0.000 3.042 79 H HA 0.283 4.839 4.556 0.000 0.000 0.346 79 H C -1.475 174.155 175.328 0.504 0.000 1.294 79 H CA -0.758 55.580 56.048 0.483 0.000 1.141 79 H CB 1.947 31.970 29.762 0.435 0.000 1.872 79 H HN 0.701 nan 8.280 nan 0.000 0.541 80 Q N 2.413 122.329 119.800 0.193 0.000 2.322 80 Q HA 0.298 4.638 4.340 -0.000 0.000 0.256 80 Q C -0.476 175.473 176.000 -0.085 0.000 0.960 80 Q CA -0.722 55.108 55.803 0.045 0.000 0.934 80 Q CB 0.883 29.637 28.738 0.026 0.000 1.200 80 Q HN 0.517 nan 8.270 nan 0.000 0.435 81 R N 2.289 122.730 120.500 -0.098 0.000 2.679 81 R HA -0.020 4.320 4.340 -0.000 0.000 0.268 81 R C 1.126 177.406 176.300 -0.034 0.000 1.044 81 R CA 0.130 56.230 56.100 -0.000 0.000 1.105 81 R CB 0.616 30.922 30.300 0.009 0.000 0.989 81 R HN 0.670 nan 8.270 nan 0.000 0.447 82 R N 1.180 121.675 120.500 -0.009 0.000 2.066 82 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 82 R C 1.695 177.978 176.300 -0.028 0.000 1.122 82 R CA 1.652 57.722 56.100 -0.051 0.000 0.974 82 R CB -0.102 30.163 30.300 -0.057 0.000 0.871 82 R HN 0.755 nan 8.270 nan 0.000 0.435 83 S N 0.118 115.821 115.700 0.004 0.000 2.528 83 S HA -0.114 4.356 4.470 -0.000 0.000 0.244 83 S C 0.248 174.845 174.600 -0.006 0.000 0.982 83 S CA 0.778 58.982 58.200 0.008 0.000 0.953 83 S CB -0.253 62.966 63.200 0.032 0.000 0.754 83 S HN 0.425 nan 8.310 nan 0.000 0.529 84 N N 0.228 118.915 118.700 -0.021 0.000 3.049 84 N HA 0.306 5.046 4.740 -0.000 0.000 0.241 84 N C -3.256 172.214 175.510 -0.066 0.000 1.323 84 N CA -1.184 51.845 53.050 -0.036 0.000 0.824 84 N CB 1.217 39.689 38.487 -0.025 0.000 1.557 84 N HN -0.219 nan 8.380 nan 0.000 0.612 85 P HA 0.062 nan 4.420 nan 0.000 0.251 85 P C 0.019 177.241 177.300 -0.129 0.000 1.251 85 P CA 0.752 63.793 63.100 -0.099 0.000 0.763 85 P CB 0.319 31.973 31.700 -0.077 0.000 1.067 86 E N -0.729 119.398 120.200 -0.121 0.000 2.526 86 E HA 0.151 4.501 4.350 -0.000 0.000 0.208 86 E C 0.176 176.677 176.600 -0.165 0.000 0.997 86 E CA 0.268 56.588 56.400 -0.133 0.000 0.961 86 E CB 0.746 30.399 29.700 -0.078 0.000 1.030 86 E HN 0.457 nan 8.360 nan 0.000 0.483 87 E N -0.085 120.010 120.200 -0.176 0.000 2.312 87 E HA 0.434 4.784 4.350 -0.000 0.000 0.267 87 E C -1.127 175.367 176.600 -0.176 0.000 0.894 87 E CA -0.753 55.566 56.400 -0.134 0.000 0.773 87 E CB 1.795 31.469 29.700 -0.043 0.000 1.241 87 E HN -0.116 nan 8.360 nan 0.000 0.432 88 Y N -0.361 119.939 120.300 0.001 0.000 2.528 88 Y HA 0.577 5.127 4.550 -0.000 0.000 0.335 88 Y C 0.597 176.455 175.900 -0.071 0.000 1.093 88 Y CA -0.729 57.371 58.100 0.000 0.000 1.134 88 Y CB 2.158 40.676 38.460 0.097 0.000 1.253 88 Y HN 0.581 nan 8.280 nan 0.000 0.478 89 G N 1.123 109.920 108.800 -0.006 0.000 2.487 89 G HA2 0.564 4.524 3.960 -0.000 0.000 0.314 89 G HA3 0.564 4.524 3.960 -0.000 0.000 0.314 89 G C -1.762 173.345 174.900 0.345 0.000 1.267 89 G CA -0.530 44.590 45.100 0.032 0.000 0.937 89 G HN 0.417 nan 8.290 nan 0.000 0.481 90 V N 2.628 122.712 119.914 0.283 0.000 2.581 90 V HA 0.352 4.472 4.120 -0.000 0.000 0.303 90 V C -0.022 176.158 176.094 0.145 0.000 1.041 90 V CA -1.414 60.995 62.300 0.183 0.000 0.907 90 V CB 1.908 33.794 31.823 0.104 0.000 0.994 90 V HN 0.721 nan 8.190 nan 0.000 0.442 91 N N 2.998 121.658 118.700 -0.067 0.000 2.402 91 N HA 0.037 4.777 4.740 -0.000 0.000 0.259 91 N C 1.137 176.650 175.510 0.005 0.000 1.167 91 N CA 0.058 53.070 53.050 -0.063 0.000 0.949 91 N CB 1.604 39.897 38.487 -0.325 0.000 1.212 91 N HN 0.684 nan 8.380 nan 0.000 0.493 92 V N 2.662 122.606 119.914 0.050 0.000 2.660 92 V HA -0.190 3.930 4.120 -0.000 0.000 0.257 92 V C 1.881 177.948 176.094 -0.044 0.000 1.088 92 V CA 2.004 64.315 62.300 0.018 0.000 1.106 92 V CB -1.156 30.592 31.823 -0.125 0.000 0.686 92 V HN 0.563 nan 8.190 nan 0.000 0.481 93 A N 1.111 123.908 122.820 -0.038 0.000 2.168 93 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 93 A C 2.031 179.608 177.584 -0.010 0.000 1.152 93 A CA 1.403 53.419 52.037 -0.035 0.000 0.716 93 A CB -0.682 18.306 19.000 -0.021 0.000 0.794 93 A HN 0.948 nan 8.150 nan 0.000 0.465 94 I N -3.519 117.046 120.570 -0.008 0.000 3.883 94 I HA 0.311 4.481 4.170 -0.000 0.000 0.326 94 I C -0.164 175.956 176.117 0.006 0.000 1.283 94 I CA -0.228 61.071 61.300 -0.001 0.000 1.161 94 I CB -0.008 37.980 38.000 -0.020 0.000 1.012 94 I HN -0.051 nan 8.210 nan 0.000 0.421 95 L N 2.688 123.924 121.223 0.022 0.000 2.313 95 L HA 0.262 4.602 4.340 -0.000 0.000 0.282 95 L C 0.418 177.310 176.870 0.036 0.000 1.092 95 L CA -0.295 54.572 54.840 0.044 0.000 0.831 95 L CB 0.406 42.536 42.059 0.118 0.000 1.159 95 L HN 0.150 nan 8.230 nan 0.000 0.442 96 E N 2.770 122.985 120.200 0.025 0.000 2.765 96 E HA 0.033 4.383 4.350 -0.000 0.000 0.256 96 E C 1.088 177.705 176.600 0.028 0.000 0.935 96 E CA 1.198 57.610 56.400 0.019 0.000 0.954 96 E CB 0.315 30.021 29.700 0.010 0.000 0.908 96 E HN 0.727 nan 8.360 nan 0.000 0.500 97 G N 2.985 111.796 108.800 0.019 0.000 2.249 97 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.273 97 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.273 97 G C -0.232 174.680 174.900 0.019 0.000 1.036 97 G CA 0.320 45.431 45.100 0.019 0.000 0.824 97 G HN 0.524 nan 8.290 nan 0.000 0.504 98 V N 0.827 120.745 119.914 0.007 0.000 2.357 98 V HA 0.379 4.499 4.120 -0.000 0.000 0.281 98 V C 0.117 176.164 176.094 -0.077 0.000 1.015 98 V CA -1.426 60.855 62.300 -0.031 0.000 0.827 98 V CB 1.506 33.319 31.823 -0.017 0.000 1.018 98 V HN 0.408 nan 8.190 nan 0.000 0.432 99 N N 7.231 125.884 118.700 -0.078 0.000 2.444 99 N HA 0.310 5.050 4.740 -0.000 0.000 0.271 99 N C -1.184 174.250 175.510 -0.127 0.000 1.069 99 N CA -1.798 51.204 53.050 -0.079 0.000 0.965 99 N CB 2.459 40.916 38.487 -0.050 0.000 1.092 99 N HN 0.267 nan 8.380 nan 0.000 0.476 100 P HA -0.149 nan 4.420 nan 0.000 0.220 100 P C 1.184 178.412 177.300 -0.119 0.000 1.148 100 P CA 0.786 63.793 63.100 -0.155 0.000 0.803 100 P CB 0.427 32.056 31.700 -0.118 0.000 0.782 101 R N 0.853 121.303 120.500 -0.082 0.000 2.105 101 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 101 R C 1.621 177.887 176.300 -0.058 0.000 1.135 101 R CA 1.740 57.806 56.100 -0.058 0.000 0.967 101 R CB -0.617 29.660 30.300 -0.040 0.000 0.861 101 R HN 0.110 nan 8.270 nan 0.000 0.442 102 D N 0.548 120.906 120.400 -0.070 0.000 2.312 102 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 102 D C 1.853 178.114 176.300 -0.065 0.000 0.964 102 D CA 0.710 54.675 54.000 -0.058 0.000 0.877 102 D CB 0.095 40.863 40.800 -0.054 0.000 0.924 102 D HN 0.351 nan 8.370 nan 0.000 0.515 103 L N 0.343 121.502 121.223 -0.107 0.000 2.275 103 L HA 0.017 4.357 4.340 -0.000 0.000 0.215 103 L C 1.394 178.235 176.870 -0.048 0.000 1.119 103 L CA 0.506 55.286 54.840 -0.099 0.000 0.790 103 L CB -0.602 41.358 42.059 -0.166 0.000 0.919 103 L HN 0.058 nan 8.230 nan 0.000 0.443 104 G N 0.660 109.434 108.800 -0.044 0.000 2.795 104 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.664 104 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.664 104 G C -0.309 174.578 174.900 -0.023 0.000 1.381 104 G CA -0.403 44.684 45.100 -0.022 0.000 0.853 104 G HN 0.254 nan 8.290 nan 0.000 0.545 105 E N -0.487 119.712 120.200 -0.003 0.000 2.603 105 E HA 0.341 4.691 4.350 -0.000 0.000 0.242 105 E C 0.976 177.573 176.600 -0.005 0.000 1.083 105 E CA 0.500 56.905 56.400 0.009 0.000 0.950 105 E CB 0.067 29.791 29.700 0.040 0.000 0.952 105 E HN 1.684 nan 8.360 nan 0.000 0.498 106 V N 3.449 123.330 119.914 -0.055 0.000 2.716 106 V HA 0.691 4.811 4.120 -0.000 0.000 0.304 106 V C -1.839 174.186 176.094 -0.115 0.000 1.053 106 V CA -1.807 60.443 62.300 -0.083 0.000 0.984 106 V CB 1.104 32.848 31.823 -0.132 0.000 1.021 106 V HN 0.683 nan 8.190 nan 0.000 0.467 107 P HA 0.296 nan 4.420 nan 0.000 0.288 107 P C -1.301 175.919 177.300 -0.133 0.000 1.291 107 P CA -0.074 63.045 63.100 0.033 0.000 0.766 107 P CB 0.606 32.350 31.700 0.074 0.000 1.242 108 W N -2.690 118.627 121.300 0.028 0.000 2.967 108 W HA 0.648 5.308 4.660 -0.000 0.000 0.342 108 W C 0.565 177.105 176.519 0.034 0.000 1.162 108 W CA -0.075 57.286 57.345 0.028 0.000 1.085 108 W CB 0.245 29.715 29.460 0.017 0.000 1.460 108 W HN 0.436 nan 8.180 nan 0.000 0.584 109 T N 0.000 114.732 114.554 0.296 0.000 3.816 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 109 T CA 0.000 62.212 62.100 0.186 0.000 1.349 109 T CB 0.000 68.955 68.868 0.145 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658