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 1kib_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.108 45.100 0.012 0.000 0.502 2 D N 1.270 121.682 120.400 0.021 0.000 2.137 2 D HA -0.128 4.513 4.640 0.002 0.000 0.193 2 D C 2.698 179.025 176.300 0.045 0.000 0.993 2 D CA 2.193 56.210 54.000 0.028 0.000 0.846 2 D CB -0.297 40.518 40.800 0.024 0.000 0.990 2 D HN 0.163 nan 8.370 nan 0.000 0.448 3 V N 1.524 121.471 119.914 0.054 0.000 2.307 3 V HA -0.185 3.935 4.120 0.002 0.000 0.245 3 V C 2.719 178.883 176.094 0.117 0.000 1.045 3 V CA 1.958 64.319 62.300 0.101 0.000 1.024 3 V CB -1.087 30.776 31.823 0.065 0.000 0.651 3 V HN 0.330 nan 8.190 nan 0.000 0.449 4 A N 0.111 122.969 122.820 0.063 0.000 1.940 4 A HA -0.142 4.179 4.320 0.002 0.000 0.219 4 A C 2.350 179.935 177.584 0.000 0.000 1.176 4 A CA 2.300 54.361 52.037 0.039 0.000 0.631 4 A CB -0.674 18.339 19.000 0.023 0.000 0.814 4 A HN 0.601 nan 8.150 nan 0.000 0.446 5 A N -0.857 121.963 122.820 -0.001 0.000 1.975 5 A HA 0.292 4.613 4.320 0.002 0.000 0.215 5 A C 2.335 179.886 177.584 -0.055 0.000 1.170 5 A CA 1.400 53.424 52.037 -0.021 0.000 0.656 5 A CB -1.144 17.853 19.000 -0.005 0.000 0.821 5 A HN 0.710 nan 8.150 nan 0.000 0.449 6 G N -0.100 108.677 108.800 -0.038 0.000 2.450 6 G HA2 -0.025 3.936 3.960 0.002 0.000 0.220 6 G HA3 -0.025 3.936 3.960 0.002 0.000 0.220 6 G C 1.651 176.332 174.900 -0.366 0.000 1.130 6 G CA 1.366 46.424 45.100 -0.070 0.000 0.760 6 G HN 0.722 nan 8.290 nan 0.000 0.557 7 A N 0.953 123.456 122.820 -0.527 0.000 1.877 7 A HA -0.012 4.309 4.320 0.002 0.000 0.216 7 A C 2.732 180.113 177.584 -0.339 0.000 1.186 7 A CA 2.290 53.823 52.037 -0.841 0.000 0.620 7 A CB -0.654 18.140 19.000 -0.343 0.000 0.822 7 A HN 0.330 nan 8.150 nan 0.000 0.443 8 S N -0.189 115.411 115.700 -0.166 0.000 2.348 8 S HA -0.153 4.318 4.470 0.002 0.000 0.221 8 S C 1.916 176.482 174.600 -0.058 0.000 1.033 8 S CA 1.523 59.679 58.200 -0.073 0.000 1.010 8 S CB -0.757 62.416 63.200 -0.045 0.000 0.891 8 S HN 0.359 nan 8.310 nan 0.000 0.442 9 V N 1.527 121.398 119.914 -0.071 0.000 2.282 9 V HA -0.224 3.897 4.120 0.002 0.000 0.249 9 V C 1.925 177.977 176.094 -0.070 0.000 1.057 9 V CA 2.077 64.340 62.300 -0.062 0.000 1.032 9 V CB -0.884 30.903 31.823 -0.059 0.000 0.645 9 V HN 0.430 nan 8.190 nan 0.000 0.447 10 F N 2.013 121.833 119.950 -0.217 0.000 2.069 10 F HA -0.257 4.271 4.527 0.001 0.000 0.298 10 F C 2.806 178.568 175.800 -0.064 0.000 1.113 10 F CA 2.015 59.924 58.000 -0.152 0.000 1.214 10 F CB -0.484 38.364 39.000 -0.253 0.000 0.978 10 F HN 0.260 nan 8.300 nan 0.000 0.474 11 S N 0.462 116.266 115.700 0.174 0.000 2.368 11 S HA -0.165 4.306 4.470 0.002 0.000 0.225 11 S C 2.241 176.844 174.600 0.005 0.000 1.030 11 S CA 0.934 59.212 58.200 0.131 0.000 0.999 11 S CB -1.305 61.966 63.200 0.119 0.000 0.844 11 S HN 0.423 nan 8.310 nan 0.000 0.459 12 A N 2.103 124.913 122.820 -0.015 0.000 2.015 12 A HA 0.044 4.365 4.320 0.002 0.000 0.219 12 A C 1.838 179.402 177.584 -0.033 0.000 1.163 12 A CA 1.580 53.606 52.037 -0.018 0.000 0.646 12 A CB -0.586 18.408 19.000 -0.010 0.000 0.806 12 A HN 0.705 nan 8.150 nan 0.000 0.448 13 N N -2.920 115.720 118.700 -0.100 0.000 2.297 13 N HA 0.084 4.825 4.740 0.002 0.000 0.208 13 N C 0.944 176.338 175.510 -0.194 0.000 1.176 13 N CA 0.747 53.746 53.050 -0.085 0.000 0.882 13 N CB 0.570 38.988 38.487 -0.114 0.000 1.134 13 N HN 0.430 nan 8.380 nan 0.000 0.489 14 C N -0.383 118.636 119.300 -0.469 0.000 2.800 14 C HA 0.473 4.934 4.460 0.002 0.000 0.379 14 C C 2.618 177.285 174.990 -0.540 0.000 1.304 14 C CA -0.155 58.481 59.018 -0.637 0.000 1.960 14 C CB -0.615 26.370 27.740 -1.259 0.000 2.599 14 C HN 0.430 nan 8.230 nan 0.000 0.578 15 A N 1.646 124.165 122.820 -0.502 0.000 2.032 15 A HA -0.022 4.299 4.320 0.002 0.000 0.221 15 A C 2.304 179.871 177.584 -0.030 0.000 1.165 15 A CA 2.133 54.143 52.037 -0.045 0.000 0.645 15 A CB -0.769 18.314 19.000 0.140 0.000 0.807 15 A HN 0.636 nan 8.150 nan 0.000 0.453 16 A N -1.177 121.597 122.820 -0.076 0.000 1.892 16 A HA -0.218 4.103 4.320 0.002 0.000 0.218 16 A C 2.113 179.638 177.584 -0.098 0.000 1.188 16 A CA 1.964 53.965 52.037 -0.061 0.000 0.631 16 A CB -0.991 17.978 19.000 -0.052 0.000 0.822 16 A HN 0.758 nan 8.150 nan 0.000 0.447 17 C N -2.518 116.678 119.300 -0.175 0.000 3.065 17 C HA 0.327 4.788 4.460 0.002 0.000 0.285 17 C C 1.070 175.798 174.990 -0.436 0.000 1.257 17 C CA -0.319 58.509 59.018 -0.317 0.000 1.691 17 C CB -0.886 26.590 27.740 -0.439 0.000 2.089 17 C HN 0.640 nan 8.230 nan 0.000 0.630 18 H N -0.212 118.821 119.070 -0.063 0.000 2.549 18 H HA 0.254 4.811 4.556 0.001 0.000 0.253 18 H C 0.263 175.632 175.328 0.068 0.000 1.170 18 H CA -0.358 55.677 56.048 -0.022 0.000 0.943 18 H CB -0.060 29.722 29.762 0.033 0.000 1.849 18 H HN 0.337 nan 8.280 nan 0.000 0.603 19 M N 0.701 120.376 119.600 0.124 0.000 2.261 19 M HA 0.149 4.630 4.480 0.002 0.000 0.350 19 M C 1.350 177.683 176.300 0.054 0.000 1.343 19 M CA 1.342 56.729 55.300 0.145 0.000 1.003 19 M CB 0.142 32.788 32.600 0.077 0.000 1.848 19 M HN 0.550 nan 8.290 nan 0.000 0.456 20 G N 3.090 111.931 108.800 0.068 0.000 2.180 20 G HA2 -0.157 3.804 3.960 0.002 0.000 0.263 20 G HA3 -0.157 3.804 3.960 0.002 0.000 0.263 20 G C 1.113 175.779 174.900 -0.391 0.000 0.989 20 G CA 0.767 45.855 45.100 -0.020 0.000 0.692 20 G HN 2.271 nan 8.290 nan 0.000 0.526 21 G N -1.580 106.758 108.800 -0.770 0.000 2.148 21 G HA2 -0.258 3.703 3.960 0.002 0.000 0.254 21 G HA3 -0.258 3.703 3.960 0.002 0.000 0.254 21 G C 0.619 175.119 174.900 -0.667 0.000 0.981 21 G CA 1.373 45.550 45.100 -1.538 0.000 0.670 21 G HN 1.078 nan 8.290 nan 0.000 0.528 22 R N -0.659 119.667 120.500 -0.289 0.000 2.527 22 R HA 0.637 4.978 4.340 0.002 0.000 0.236 22 R C 0.068 176.369 176.300 0.002 0.000 1.257 22 R CA -0.560 55.463 56.100 -0.128 0.000 1.088 22 R CB 0.294 30.542 30.300 -0.087 0.000 1.396 22 R HN 0.119 nan 8.270 nan 0.000 0.571 23 N N 0.046 118.731 118.700 -0.025 0.000 2.607 23 N HA 0.086 4.827 4.740 0.002 0.000 0.271 23 N C 0.040 175.490 175.510 -0.101 0.000 1.142 23 N CA -0.094 52.924 53.050 -0.054 0.000 0.810 23 N CB 1.750 40.236 38.487 -0.003 0.000 1.306 23 N HN 0.318 nan 8.380 nan 0.000 0.536 24 V N 3.028 122.857 119.914 -0.142 0.000 2.913 24 V HA -0.126 3.995 4.120 0.002 0.000 0.260 24 V C 1.726 177.760 176.094 -0.100 0.000 1.098 24 V CA 1.107 63.342 62.300 -0.108 0.000 1.121 24 V CB -0.326 31.431 31.823 -0.109 0.000 0.714 24 V HN 0.563 nan 8.190 nan 0.000 0.487 25 I N -0.855 119.643 120.570 -0.121 0.000 2.522 25 I HA 0.048 4.219 4.170 0.002 0.000 0.240 25 I C 0.912 176.983 176.117 -0.078 0.000 1.078 25 I CA 1.045 62.288 61.300 -0.094 0.000 1.422 25 I CB -0.058 37.882 38.000 -0.100 0.000 1.188 25 I HN -0.035 nan 8.210 nan 0.000 0.442 26 V N 2.066 121.930 119.914 -0.082 0.000 2.240 26 V HA 0.437 4.558 4.120 0.002 0.000 0.265 26 V C 1.304 177.348 176.094 -0.084 0.000 1.073 26 V CA -0.121 62.130 62.300 -0.082 0.000 0.857 26 V CB -0.083 31.685 31.823 -0.093 0.000 1.114 26 V HN 0.397 nan 8.190 nan 0.000 0.469 27 A N 4.877 127.656 122.820 -0.068 0.000 1.899 27 A HA -0.304 4.017 4.320 0.002 0.000 0.230 27 A C 1.988 179.539 177.584 -0.055 0.000 1.593 27 A CA 2.852 54.856 52.037 -0.055 0.000 0.728 27 A CB -0.654 18.322 19.000 -0.041 0.000 0.848 27 A HN 0.892 nan 8.150 nan 0.000 0.490 28 N N -0.820 117.836 118.700 -0.073 0.000 2.571 28 N HA -0.054 4.687 4.740 0.002 0.000 0.189 28 N C -0.186 175.234 175.510 -0.150 0.000 1.154 28 N CA 0.632 53.641 53.050 -0.068 0.000 0.907 28 N CB -0.022 38.437 38.487 -0.047 0.000 0.977 28 N HN 0.402 nan 8.380 nan 0.000 0.449 29 K N 1.909 122.193 120.400 -0.193 0.000 2.598 29 K HA 0.123 4.444 4.320 0.002 0.000 0.226 29 K C 0.413 176.990 176.600 -0.039 0.000 1.156 29 K CA -0.124 56.030 56.287 -0.221 0.000 1.122 29 K CB 0.570 32.917 32.500 -0.256 0.000 1.739 29 K HN 0.326 nan 8.250 nan 0.000 0.472 30 T N -2.640 111.912 114.554 -0.003 0.000 2.814 30 T HA 0.371 4.722 4.350 0.002 0.000 0.284 30 T C 1.001 175.677 174.700 -0.040 0.000 0.998 30 T CA -0.710 61.380 62.100 -0.016 0.000 0.935 30 T CB 0.668 69.508 68.868 -0.047 0.000 1.167 30 T HN 0.292 nan 8.240 nan 0.000 0.545 31 L N 1.586 122.734 121.223 -0.126 0.000 2.912 31 L HA 0.275 4.616 4.340 0.002 0.000 0.240 31 L C 0.832 177.797 176.870 0.159 0.000 1.262 31 L CA -0.603 54.209 54.840 -0.048 0.000 1.058 31 L CB -0.511 41.486 42.059 -0.104 0.000 1.383 31 L HN 0.715 nan 8.230 nan 0.000 0.512 32 S N -1.683 114.066 115.700 0.081 0.000 2.562 32 S HA 0.207 4.678 4.470 0.002 0.000 0.275 32 S C 1.033 175.680 174.600 0.079 0.000 1.281 32 S CA -0.768 57.532 58.200 0.166 0.000 1.045 32 S CB 2.311 65.572 63.200 0.101 0.000 0.962 32 S HN 0.214 nan 8.310 nan 0.000 0.503 33 K N 1.678 122.140 120.400 0.103 0.000 2.077 33 K HA -0.199 4.122 4.320 0.002 0.000 0.213 33 K C 2.149 178.761 176.600 0.020 0.000 1.051 33 K CA 2.073 58.407 56.287 0.078 0.000 0.929 33 K CB -0.663 31.925 32.500 0.147 0.000 0.715 33 K HN 0.778 nan 8.250 nan 0.000 0.451 34 S N 1.391 117.114 115.700 0.038 0.000 2.368 34 S HA -0.203 4.268 4.470 0.002 0.000 0.226 34 S C 1.481 176.064 174.600 -0.029 0.000 1.044 34 S CA 1.954 60.163 58.200 0.016 0.000 1.062 34 S CB -0.528 62.690 63.200 0.029 0.000 0.931 34 S HN 0.384 nan 8.310 nan 0.000 0.440 35 D N 0.968 121.369 120.400 0.001 0.000 2.103 35 D HA 0.063 4.704 4.640 0.002 0.000 0.199 35 D C 1.916 178.207 176.300 -0.016 0.000 0.978 35 D CA 0.356 54.395 54.000 0.066 0.000 0.829 35 D CB -0.522 40.391 40.800 0.188 0.000 0.981 35 D HN 0.095 nan 8.370 nan 0.000 0.464 36 L N 1.132 122.247 121.223 -0.180 0.000 2.043 36 L HA -0.156 4.185 4.340 0.002 0.000 0.212 36 L C 2.295 178.808 176.870 -0.596 0.000 1.075 36 L CA 1.458 55.991 54.840 -0.511 0.000 0.752 36 L CB -1.134 40.353 42.059 -0.954 0.000 0.891 36 L HN -0.023 nan 8.230 nan 0.000 0.432 37 A N -1.237 121.366 122.820 -0.361 0.000 1.873 37 A HA -0.244 4.077 4.320 0.002 0.000 0.215 37 A C 2.450 180.010 177.584 -0.040 0.000 1.186 37 A CA 1.828 53.899 52.037 0.057 0.000 0.616 37 A CB -0.456 18.651 19.000 0.178 0.000 0.823 37 A HN 0.382 nan 8.150 nan 0.000 0.442 38 K N -1.577 118.706 120.400 -0.194 0.000 2.002 38 K HA -0.168 4.153 4.320 0.002 0.000 0.209 38 K C 1.629 177.958 176.600 -0.451 0.000 1.048 38 K CA 2.077 58.112 56.287 -0.420 0.000 0.930 38 K CB -0.266 31.782 32.500 -0.753 0.000 0.714 38 K HN 0.637 nan 8.250 nan 0.000 0.438 39 Y N -0.192 120.096 120.300 -0.020 0.000 2.507 39 Y HA 0.218 4.769 4.550 0.002 0.000 0.263 39 Y C 0.612 176.517 175.900 0.009 0.000 1.093 39 Y CA -0.534 57.563 58.100 -0.004 0.000 1.285 39 Y CB 0.454 38.909 38.460 -0.009 0.000 1.115 39 Y HN -0.080 nan 8.280 nan 0.000 0.533 40 L N 2.430 123.722 121.223 0.115 0.000 2.319 40 L HA 0.167 4.508 4.340 0.002 0.000 0.280 40 L C -0.191 176.768 176.870 0.149 0.000 1.099 40 L CA -0.563 54.347 54.840 0.116 0.000 0.828 40 L CB 0.504 42.592 42.059 0.048 0.000 1.150 40 L HN -0.050 nan 8.230 nan 0.000 0.442 41 K N 3.355 123.841 120.400 0.142 0.000 2.383 41 K HA 0.175 4.496 4.320 0.002 0.000 0.286 41 K C 0.848 177.508 176.600 0.101 0.000 1.051 41 K CA 0.588 56.939 56.287 0.107 0.000 0.974 41 K CB 0.599 33.148 32.500 0.081 0.000 0.968 41 K HN 0.897 nan 8.250 nan 0.000 0.475 42 G N 3.071 111.924 108.800 0.089 0.000 2.143 42 G HA2 -0.318 3.643 3.960 0.002 0.000 0.248 42 G HA3 -0.318 3.643 3.960 0.002 0.000 0.248 42 G C 0.606 175.567 174.900 0.102 0.000 0.991 42 G CA 0.205 45.341 45.100 0.060 0.000 0.689 42 G HN 0.603 nan 8.290 nan 0.000 0.522 43 F N 2.322 122.281 119.950 0.015 0.000 2.216 43 F HA -0.033 4.495 4.527 0.002 0.000 0.300 43 F C 2.272 178.077 175.800 0.007 0.000 1.085 43 F CA 2.145 60.158 58.000 0.021 0.000 1.326 43 F CB 0.075 39.094 39.000 0.032 0.000 1.027 43 F HN 0.390 nan 8.300 nan 0.000 0.497 44 D N -1.378 118.974 120.400 -0.081 0.000 2.317 44 D HA -0.141 4.500 4.640 0.002 0.000 0.211 44 D C 1.167 177.377 176.300 -0.149 0.000 0.966 44 D CA 0.872 54.780 54.000 -0.154 0.000 0.876 44 D CB -0.466 40.318 40.800 -0.028 0.000 0.927 44 D HN 0.355 nan 8.370 nan 0.000 0.519 45 D N 0.392 120.725 120.400 -0.111 0.000 2.355 45 D HA -0.040 4.601 4.640 0.002 0.000 0.233 45 D C 0.075 176.310 176.300 -0.108 0.000 0.997 45 D CA 0.735 54.683 54.000 -0.087 0.000 0.920 45 D CB 0.355 41.124 40.800 -0.052 0.000 1.063 45 D HN 0.075 nan 8.370 nan 0.000 0.465 46 D N -0.362 119.976 120.400 -0.103 0.000 2.358 46 D HA 0.365 5.006 4.640 0.002 0.000 0.253 46 D C 0.568 176.812 176.300 -0.094 0.000 1.288 46 D CA -0.332 53.613 54.000 -0.092 0.000 0.950 46 D CB 1.390 42.165 40.800 -0.040 0.000 1.197 46 D HN -0.049 nan 8.370 nan 0.000 0.550 47 A N 2.804 125.492 122.820 -0.220 0.000 1.859 47 A HA -0.195 4.126 4.320 0.002 0.000 0.218 47 A C 2.163 179.801 177.584 0.090 0.000 1.209 47 A CA 2.053 53.963 52.037 -0.212 0.000 0.639 47 A CB -0.758 18.022 19.000 -0.366 0.000 0.835 47 A HN 0.447 nan 8.150 nan 0.000 0.450 48 V N -0.093 119.850 119.914 0.048 0.000 2.220 48 V HA -0.340 3.781 4.120 0.002 0.000 0.250 48 V C 3.084 179.243 176.094 0.108 0.000 1.056 48 V CA 2.558 64.910 62.300 0.086 0.000 1.016 48 V CB -1.608 30.243 31.823 0.048 0.000 0.639 48 V HN 0.718 nan 8.190 nan 0.000 0.446 49 A N 0.004 122.871 122.820 0.078 0.000 1.884 49 A HA -0.279 4.042 4.320 0.002 0.000 0.219 49 A C 2.455 180.127 177.584 0.147 0.000 1.197 49 A CA 3.057 55.150 52.037 0.094 0.000 0.637 49 A CB -1.143 17.886 19.000 0.049 0.000 0.827 49 A HN 0.715 nan 8.150 nan 0.000 0.450 50 A N -0.723 122.185 122.820 0.146 0.000 1.873 50 A HA -0.096 4.225 4.320 0.002 0.000 0.218 50 A C 2.283 180.017 177.584 0.250 0.000 1.193 50 A CA 2.312 54.469 52.037 0.200 0.000 0.629 50 A CB -1.230 17.922 19.000 0.252 0.000 0.826 50 A HN 0.564 nan 8.150 nan 0.000 0.447 51 V N -0.116 119.939 119.914 0.236 0.000 2.255 51 V HA -0.273 3.848 4.120 0.002 0.000 0.247 51 V C 3.076 179.270 176.094 0.166 0.000 1.051 51 V CA 2.137 64.553 62.300 0.193 0.000 1.018 51 V CB -1.561 30.375 31.823 0.189 0.000 0.641 51 V HN 0.660 nan 8.190 nan 0.000 0.445 52 A N -0.734 122.182 122.820 0.159 0.000 1.903 52 A HA -0.337 3.984 4.320 0.002 0.000 0.219 52 A C 2.186 179.858 177.584 0.147 0.000 1.191 52 A CA 2.532 54.648 52.037 0.132 0.000 0.638 52 A CB -0.952 18.122 19.000 0.124 0.000 0.823 52 A HN 0.668 nan 8.150 nan 0.000 0.451 53 Y N 0.279 120.624 120.300 0.074 0.000 2.128 53 Y HA -0.293 4.258 4.550 0.002 0.000 0.284 53 Y C 2.639 178.587 175.900 0.080 0.000 1.154 53 Y CA 2.584 60.726 58.100 0.071 0.000 1.149 53 Y CB -0.599 37.902 38.460 0.068 0.000 0.976 53 Y HN 0.479 nan 8.280 nan 0.000 0.505 54 Q N -0.105 119.777 119.800 0.136 0.000 2.030 54 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 54 Q C 2.146 178.163 176.000 0.027 0.000 0.986 54 Q CA 2.866 58.707 55.803 0.065 0.000 0.843 54 Q CB -0.651 28.163 28.738 0.126 0.000 0.904 54 Q HN 0.387 nan 8.270 nan 0.000 0.420 55 V N 0.359 120.308 119.914 0.058 0.000 2.324 55 V HA -0.321 3.800 4.120 0.002 0.000 0.250 55 V C 2.238 178.406 176.094 0.124 0.000 1.060 55 V CA 2.245 64.591 62.300 0.076 0.000 1.042 55 V CB -1.164 30.660 31.823 0.002 0.000 0.650 55 V HN 0.537 nan 8.190 nan 0.000 0.450 56 T N 0.365 114.935 114.554 0.026 0.000 2.737 56 T HA -0.120 4.231 4.350 0.002 0.000 0.265 56 T C 1.602 176.270 174.700 -0.052 0.000 1.038 56 T CA 1.634 63.735 62.100 0.000 0.000 1.144 56 T CB -0.281 68.555 68.868 -0.053 0.000 0.866 56 T HN 0.525 nan 8.240 nan 0.000 0.434 57 N N 0.594 119.190 118.700 -0.173 0.000 2.356 57 N HA 0.248 4.989 4.740 0.002 0.000 0.178 57 N C 1.197 176.656 175.510 -0.084 0.000 1.075 57 N CA 0.650 53.594 53.050 -0.178 0.000 0.889 57 N CB 0.527 38.800 38.487 -0.358 0.000 0.999 57 N HN 0.526 nan 8.380 nan 0.000 0.464 58 G N 1.646 110.433 108.800 -0.022 0.000 2.796 58 G HA2 -0.254 3.707 3.960 0.002 0.000 0.226 58 G HA3 -0.254 3.707 3.960 0.002 0.000 0.226 58 G C -0.596 174.310 174.900 0.010 0.000 1.381 58 G CA -0.132 44.983 45.100 0.025 0.000 0.867 58 G HN 0.422 nan 8.290 nan 0.000 0.552 59 K N 0.257 120.672 120.400 0.025 0.000 2.575 59 K HA 0.354 4.675 4.320 0.002 0.000 0.271 59 K C 0.751 177.362 176.600 0.018 0.000 1.013 59 K CA 0.051 56.354 56.287 0.027 0.000 0.939 59 K CB 0.191 32.721 32.500 0.050 0.000 1.328 59 K HN 1.100 nan 8.250 nan 0.000 0.450 60 N N 1.332 120.037 118.700 0.008 0.000 1.188 60 N HA -0.362 4.379 4.740 0.002 0.000 0.128 60 N C 1.039 176.542 175.510 -0.010 0.000 0.759 60 N CA 2.071 55.120 53.050 -0.002 0.000 0.905 60 N CB -1.480 37.004 38.487 -0.004 0.000 1.156 60 N HN 0.697 nan 8.380 nan 0.000 0.553 61 A N 0.762 123.573 122.820 -0.016 0.000 2.024 61 A HA -0.055 4.266 4.320 0.002 0.000 0.220 61 A C 1.374 178.946 177.584 -0.019 0.000 1.164 61 A CA 1.546 53.569 52.037 -0.024 0.000 0.643 61 A CB -0.289 18.691 19.000 -0.033 0.000 0.806 61 A HN 0.515 nan 8.150 nan 0.000 0.451 62 M N 2.007 121.610 119.600 0.005 0.000 2.143 62 M HA 0.240 4.721 4.480 0.002 0.000 0.348 62 M C -2.355 173.957 176.300 0.020 0.000 1.375 62 M CA -2.335 52.988 55.300 0.038 0.000 1.124 62 M CB 1.152 33.811 32.600 0.099 0.000 1.669 62 M HN 0.028 nan 8.290 nan 0.000 0.469 63 P HA 0.246 nan 4.420 nan 0.000 0.274 63 P C -0.409 176.832 177.300 -0.097 0.000 1.246 63 P CA -0.235 62.792 63.100 -0.122 0.000 0.795 63 P CB 0.651 32.200 31.700 -0.252 0.000 1.006 64 G N -0.257 108.465 108.800 -0.131 0.000 2.462 64 G HA2 0.454 4.414 3.960 0.002 0.000 0.319 64 G HA3 0.454 4.414 3.960 0.002 0.000 0.319 64 G C -0.718 174.087 174.900 -0.157 0.000 1.171 64 G CA -0.538 44.556 45.100 -0.010 0.000 0.920 64 G HN 0.332 nan 8.290 nan 0.000 0.499 65 F N -0.005 119.924 119.950 -0.034 0.000 2.735 65 F HA 0.215 4.742 4.527 0.000 0.000 0.304 65 F C 1.823 177.609 175.800 -0.023 0.000 1.119 65 F CA -0.914 57.071 58.000 -0.025 0.000 1.280 65 F CB 0.098 39.087 39.000 -0.018 0.000 0.994 65 F HN 0.488 nan 8.300 nan 0.000 0.520 66 N N 1.263 120.013 118.700 0.083 0.000 2.049 66 N HA -0.206 4.535 4.740 0.002 0.000 0.198 66 N C 2.279 177.812 175.510 0.038 0.000 1.030 66 N CA 2.299 55.376 53.050 0.045 0.000 0.870 66 N CB -0.377 38.113 38.487 0.005 0.000 1.045 66 N HN 0.328 nan 8.380 nan 0.000 0.434 67 G N -0.688 108.119 108.800 0.012 0.000 2.426 67 G HA2 -0.104 3.857 3.960 0.002 0.000 0.214 67 G HA3 -0.104 3.857 3.960 0.002 0.000 0.214 67 G C 1.617 176.532 174.900 0.024 0.000 1.156 67 G CA 0.188 45.293 45.100 0.008 0.000 0.802 67 G HN 0.263 nan 8.290 nan 0.000 0.534 68 R N -1.077 119.444 120.500 0.034 0.000 2.066 68 R HA 0.072 4.413 4.340 0.002 0.000 0.232 68 R C 0.093 176.453 176.300 0.100 0.000 1.131 68 R CA 0.375 56.514 56.100 0.065 0.000 0.955 68 R CB -0.285 30.061 30.300 0.076 0.000 0.851 68 R HN 0.204 nan 8.270 nan 0.000 0.432 69 L N 0.491 121.795 121.223 0.135 0.000 2.344 69 L HA 0.195 4.536 4.340 0.002 0.000 0.272 69 L C 0.240 177.149 176.870 0.065 0.000 1.035 69 L CA -0.303 54.596 54.840 0.098 0.000 0.807 69 L CB 1.670 43.790 42.059 0.102 0.000 1.237 69 L HN 0.069 nan 8.230 nan 0.000 0.442 70 S N 1.816 117.543 115.700 0.044 0.000 2.601 70 S HA 0.396 4.867 4.470 0.002 0.000 0.271 70 S C -1.986 172.636 174.600 0.036 0.000 1.305 70 S CA -0.995 57.226 58.200 0.036 0.000 1.022 70 S CB 0.785 64.001 63.200 0.027 0.000 0.940 70 S HN 0.500 nan 8.310 nan 0.000 0.525 71 P HA -0.166 nan 4.420 nan 0.000 0.217 71 P C 1.414 178.735 177.300 0.035 0.000 1.151 71 P CA 1.309 64.432 63.100 0.038 0.000 0.849 71 P CB 0.089 31.810 31.700 0.035 0.000 0.787 72 K N -0.168 120.250 120.400 0.029 0.000 2.057 72 K HA -0.201 4.120 4.320 0.002 0.000 0.207 72 K C 2.183 178.798 176.600 0.024 0.000 1.049 72 K CA 1.482 57.784 56.287 0.026 0.000 0.931 72 K CB -0.265 32.247 32.500 0.021 0.000 0.714 72 K HN 0.126 nan 8.250 nan 0.000 0.440 73 Q N 0.279 120.092 119.800 0.021 0.000 2.124 73 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 73 Q C 2.115 178.122 176.000 0.011 0.000 0.977 73 Q CA 1.492 57.303 55.803 0.013 0.000 0.850 73 Q CB -0.017 28.728 28.738 0.012 0.000 0.901 73 Q HN 0.402 nan 8.270 nan 0.000 0.429 74 I N 0.391 120.973 120.570 0.019 0.000 2.252 74 I HA -0.229 3.942 4.170 0.002 0.000 0.245 74 I C 2.191 178.332 176.117 0.040 0.000 1.102 74 I CA 0.994 62.306 61.300 0.020 0.000 1.385 74 I CB -0.370 37.651 38.000 0.035 0.000 1.064 74 I HN 0.233 nan 8.210 nan 0.000 0.414 75 E N 1.126 121.353 120.200 0.045 0.000 2.038 75 E HA -0.241 4.110 4.350 0.002 0.000 0.195 75 E C 1.789 178.424 176.600 0.058 0.000 1.000 75 E CA 1.673 58.105 56.400 0.052 0.000 0.803 75 E CB -0.142 29.584 29.700 0.043 0.000 0.750 75 E HN 0.435 nan 8.360 nan 0.000 0.448 76 D N 0.424 120.853 120.400 0.048 0.000 2.126 76 D HA -0.168 4.473 4.640 0.002 0.000 0.190 76 D C 1.974 178.326 176.300 0.087 0.000 1.001 76 D CA 0.890 54.922 54.000 0.054 0.000 0.841 76 D CB -0.593 40.225 40.800 0.031 0.000 0.949 76 D HN 0.030 nan 8.370 nan 0.000 0.446 77 V N 0.583 120.544 119.914 0.077 0.000 2.407 77 V HA -0.199 3.922 4.120 0.002 0.000 0.248 77 V C 2.157 178.381 176.094 0.217 0.000 1.055 77 V CA 2.146 64.528 62.300 0.137 0.000 1.049 77 V CB -0.496 31.365 31.823 0.064 0.000 0.662 77 V HN 0.217 nan 8.190 nan 0.000 0.455 78 A N -0.078 122.828 122.820 0.143 0.000 1.902 78 A HA -0.072 4.249 4.320 0.002 0.000 0.217 78 A C 2.451 180.120 177.584 0.142 0.000 1.181 78 A CA 2.132 54.257 52.037 0.146 0.000 0.623 78 A CB -1.061 18.008 19.000 0.115 0.000 0.818 78 A HN 0.817 nan 8.150 nan 0.000 0.443 79 A N -1.404 121.487 122.820 0.118 0.000 1.940 79 A HA -0.144 4.177 4.320 0.002 0.000 0.219 79 A C 2.141 179.773 177.584 0.081 0.000 1.176 79 A CA 1.788 53.875 52.037 0.083 0.000 0.631 79 A CB -0.824 18.218 19.000 0.070 0.000 0.814 79 A HN 0.791 nan 8.150 nan 0.000 0.446 80 Y N 0.683 120.976 120.300 -0.012 0.000 2.114 80 Y HA -0.183 4.369 4.550 0.003 0.000 0.284 80 Y C 2.336 178.157 175.900 -0.133 0.000 1.143 80 Y CA 2.027 60.084 58.100 -0.072 0.000 1.135 80 Y CB -0.548 37.894 38.460 -0.030 0.000 0.980 80 Y HN 0.053 nan 8.280 nan 0.000 0.499 81 V N -0.343 119.607 119.914 0.059 0.000 2.252 81 V HA -0.381 3.740 4.120 0.002 0.000 0.249 81 V C 2.396 178.416 176.094 -0.122 0.000 1.056 81 V CA 2.019 64.320 62.300 0.002 0.000 1.022 81 V CB -1.167 30.816 31.823 0.266 0.000 0.641 81 V HN 0.411 nan 8.190 nan 0.000 0.445 82 V N 0.445 120.352 119.914 -0.012 0.000 2.255 82 V HA -0.334 3.787 4.120 0.002 0.000 0.247 82 V C 2.318 178.330 176.094 -0.137 0.000 1.051 82 V CA 2.539 64.850 62.300 0.018 0.000 1.018 82 V CB -0.830 31.033 31.823 0.068 0.000 0.641 82 V HN 0.668 nan 8.190 nan 0.000 0.445 83 D N -0.736 119.536 120.400 -0.213 0.000 2.104 83 D HA -0.210 4.430 4.640 0.002 0.000 0.194 83 D C 2.268 178.289 176.300 -0.465 0.000 0.994 83 D CA 1.325 55.160 54.000 -0.275 0.000 0.830 83 D CB -0.072 40.583 40.800 -0.241 0.000 0.959 83 D HN 0.321 nan 8.370 nan 0.000 0.452 84 Q N -0.355 118.966 119.800 -0.798 0.000 2.119 84 Q HA -0.038 4.303 4.340 0.002 0.000 0.201 84 Q C 2.189 177.478 176.000 -1.185 0.000 0.972 84 Q CA 1.245 56.311 55.803 -1.228 0.000 0.847 84 Q CB -0.338 27.095 28.738 -2.176 0.000 0.903 84 Q HN 0.424 nan 8.270 nan 0.000 0.433 85 A N 0.961 123.325 122.820 -0.760 0.000 1.968 85 A HA -0.141 4.180 4.320 0.002 0.000 0.217 85 A C 1.940 179.436 177.584 -0.146 0.000 1.169 85 A CA 0.962 52.834 52.037 -0.274 0.000 0.638 85 A CB -0.143 18.902 19.000 0.075 0.000 0.812 85 A HN 0.167 nan 8.150 nan 0.000 0.446 86 E N -0.097 120.005 120.200 -0.163 0.000 2.110 86 E HA -0.158 4.193 4.350 0.002 0.000 0.193 86 E C 1.862 178.394 176.600 -0.114 0.000 0.988 86 E CA 1.054 57.398 56.400 -0.092 0.000 0.804 86 E CB -0.127 29.516 29.700 -0.095 0.000 0.745 86 E HN 0.519 nan 8.360 nan 0.000 0.458 87 K N -0.291 119.993 120.400 -0.193 0.000 2.314 87 K HA -0.034 4.287 4.320 0.002 0.000 0.198 87 K C 0.726 177.254 176.600 -0.120 0.000 1.045 87 K CA 1.052 57.248 56.287 -0.151 0.000 0.988 87 K CB 0.623 33.016 32.500 -0.178 0.000 0.783 87 K HN 0.220 nan 8.250 nan 0.000 0.484 88 G N 0.691 109.393 108.800 -0.163 0.000 2.151 88 G HA2 -0.157 3.804 3.960 0.002 0.000 0.156 88 G HA3 -0.157 3.804 3.960 0.002 0.000 0.156 88 G C -0.534 174.423 174.900 0.094 0.000 1.017 88 G CA -0.159 44.936 45.100 -0.008 0.000 0.686 88 G HN 0.249 nan 8.290 nan 0.000 0.503 89 W N 0.000 121.245 121.300 -0.091 0.000 2.388 89 W HA 0.000 4.660 4.660 0.001 0.000 0.303 89 W CA 0.000 57.289 57.345 -0.093 0.000 1.226 89 W CB 0.000 29.415 29.460 -0.075 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535