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 3o6t_1_A DATA FIRST_RESID 7 DATA SEQUENCE SATIKVTDAS FATDVLSSNK PVLVDFWATW CGPSKMVAPV LEEIATERAT DATA SEQUENCE DLTVAKLDVD TNPETARNFQ VVSIPTLILF KDGQPVKRIV GAKGKAALLR DATA SEQUENCE ELSDVVPN 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.578 174.600 -0.036 0.000 1.055 7 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 7 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 8 A N 2.310 125.107 122.820 -0.038 0.000 2.067 8 A HA 0.261 4.587 4.320 0.012 0.000 0.219 8 A C 1.507 179.067 177.584 -0.040 0.000 1.158 8 A CA 1.456 53.472 52.037 -0.035 0.000 0.661 8 A CB -1.155 17.825 19.000 -0.034 0.000 0.801 8 A HN 1.721 nan 8.150 nan 0.000 0.452 9 T N -0.860 113.665 114.554 -0.049 0.000 2.860 9 T HA 0.503 4.860 4.350 0.012 0.000 0.299 9 T C 0.143 174.815 174.700 -0.046 0.000 1.045 9 T CA -0.085 61.983 62.100 -0.054 0.000 1.071 9 T CB 0.530 69.354 68.868 -0.073 0.000 0.985 9 T HN 0.688 nan 8.240 nan 0.000 0.537 10 I N -1.663 118.879 120.570 -0.046 0.000 2.910 10 I HA 0.703 4.880 4.170 0.012 0.000 0.310 10 I C -0.471 175.630 176.117 -0.026 0.000 1.043 10 I CA -1.465 59.813 61.300 -0.037 0.000 1.053 10 I CB 2.094 40.066 38.000 -0.046 0.000 1.242 10 I HN 0.725 nan 8.210 nan 0.000 0.452 11 K N 4.192 124.588 120.400 -0.008 0.000 2.244 11 K HA 0.698 5.025 4.320 0.012 0.000 0.260 11 K C -1.202 175.407 176.600 0.015 0.000 0.951 11 K CA -0.631 55.669 56.287 0.022 0.000 0.826 11 K CB 1.963 34.490 32.500 0.044 0.000 1.108 11 K HN 0.747 nan 8.250 nan 0.000 0.433 12 V N -0.101 119.832 119.914 0.032 0.000 3.001 12 V HA 0.730 4.857 4.120 0.012 0.000 0.314 12 V C -0.466 175.685 176.094 0.096 0.000 1.099 12 V CA -0.505 61.824 62.300 0.048 0.000 0.989 12 V CB 1.418 33.243 31.823 0.004 0.000 1.040 12 V HN 0.992 nan 8.190 nan 0.000 0.434 13 T N -1.918 112.710 114.554 0.124 0.000 2.831 13 T HA 0.462 4.819 4.350 0.012 0.000 0.287 13 T C 0.299 175.082 174.700 0.138 0.000 1.070 13 T CA -0.129 62.030 62.100 0.099 0.000 1.010 13 T CB 1.829 70.732 68.868 0.058 0.000 1.264 13 T HN 0.600 nan 8.240 nan 0.000 0.532 14 D N 0.521 120.959 120.400 0.064 0.000 2.123 14 D HA -0.066 4.581 4.640 0.012 0.000 0.196 14 D C 2.293 178.647 176.300 0.090 0.000 0.992 14 D CA 1.816 55.843 54.000 0.044 0.000 0.833 14 D CB -0.630 40.178 40.800 0.014 0.000 0.954 14 D HN 0.726 nan 8.370 nan 0.000 0.455 15 A N 0.759 123.622 122.820 0.072 0.000 1.930 15 A HA -0.131 4.196 4.320 0.012 0.000 0.217 15 A C 2.258 179.885 177.584 0.072 0.000 1.175 15 A CA 2.094 54.168 52.037 0.062 0.000 0.627 15 A CB -0.332 18.692 19.000 0.040 0.000 0.815 15 A HN 0.315 nan 8.150 nan 0.000 0.443 16 S N -2.396 113.356 115.700 0.086 0.000 2.535 16 S HA 0.097 4.573 4.470 0.012 0.000 0.214 16 S C 1.547 176.183 174.600 0.059 0.000 0.980 16 S CA 0.351 58.586 58.200 0.058 0.000 0.907 16 S CB -0.584 62.634 63.200 0.029 0.000 0.790 16 S HN 0.322 nan 8.310 nan 0.000 0.510 17 F N 2.944 122.874 119.950 -0.034 0.000 2.126 17 F HA 0.012 4.545 4.527 0.010 0.000 0.299 17 F C 2.613 178.366 175.800 -0.079 0.000 1.096 17 F CA 1.183 59.145 58.000 -0.064 0.000 1.255 17 F CB -0.753 38.233 39.000 -0.023 0.000 0.997 17 F HN 0.347 nan 8.300 nan 0.000 0.479 18 A N -0.948 121.930 122.820 0.097 0.000 1.877 18 A HA -0.186 4.141 4.320 0.012 0.000 0.216 18 A C 2.202 179.754 177.584 -0.053 0.000 1.186 18 A CA 2.354 54.408 52.037 0.027 0.000 0.620 18 A CB -1.336 17.703 19.000 0.065 0.000 0.822 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 T N 0.085 114.611 114.554 -0.048 0.000 2.770 19 T HA -0.092 4.265 4.350 0.012 0.000 0.263 19 T C 1.485 176.120 174.700 -0.108 0.000 1.039 19 T CA 1.427 63.490 62.100 -0.062 0.000 1.142 19 T CB -0.368 68.478 68.868 -0.036 0.000 0.868 19 T HN 0.450 nan 8.240 nan 0.000 0.435 20 D N 0.433 120.745 120.400 -0.148 0.000 2.123 20 D HA -0.002 4.645 4.640 0.012 0.000 0.200 20 D C 2.100 178.236 176.300 -0.274 0.000 0.976 20 D CA 0.791 54.679 54.000 -0.187 0.000 0.831 20 D CB -0.060 40.633 40.800 -0.177 0.000 0.974 20 D HN 0.260 nan 8.370 nan 0.000 0.469 21 V N 0.088 119.736 119.914 -0.444 0.000 2.840 21 V HA 0.048 4.175 4.120 0.012 0.000 0.234 21 V C 2.446 178.272 176.094 -0.446 0.000 1.159 21 V CA 0.138 62.086 62.300 -0.585 0.000 1.194 21 V CB -0.118 30.949 31.823 -1.260 0.000 0.971 21 V HN 0.050 nan 8.190 nan 0.000 0.494 22 L N 1.338 122.312 121.223 -0.416 0.000 2.093 22 L HA -0.093 4.254 4.340 0.012 0.000 0.208 22 L C 2.348 179.168 176.870 -0.082 0.000 1.085 22 L CA 2.040 56.756 54.840 -0.207 0.000 0.755 22 L CB -0.603 41.406 42.059 -0.084 0.000 0.904 22 L HN 0.558 nan 8.230 nan 0.000 0.435 23 S N -2.178 113.474 115.700 -0.081 0.000 2.556 23 S HA 0.041 4.518 4.470 0.012 0.000 0.216 23 S C 0.941 175.515 174.600 -0.044 0.000 0.970 23 S CA -0.428 57.747 58.200 -0.041 0.000 0.912 23 S CB 0.045 63.227 63.200 -0.031 0.000 0.790 23 S HN 0.202 nan 8.310 nan 0.000 0.504 24 S N 3.242 118.901 115.700 -0.068 0.000 2.537 24 S HA 0.102 4.579 4.470 0.012 0.000 0.286 24 S C 1.353 175.937 174.600 -0.028 0.000 1.299 24 S CA -0.176 57.991 58.200 -0.055 0.000 1.067 24 S CB 0.118 63.271 63.200 -0.077 0.000 0.864 24 S HN 0.688 nan 8.310 nan 0.000 0.494 25 N N 4.476 123.163 118.700 -0.021 0.000 2.515 25 N HA -0.026 4.721 4.740 0.012 0.000 0.185 25 N C 0.108 175.613 175.510 -0.008 0.000 1.109 25 N CA 0.530 53.574 53.050 -0.010 0.000 0.903 25 N CB -0.006 38.477 38.487 -0.008 0.000 0.969 25 N HN 0.529 nan 8.380 nan 0.000 0.450 26 K N 0.896 121.287 120.400 -0.014 0.000 2.182 26 K HA 0.402 4.729 4.320 0.012 0.000 0.262 26 K C -2.732 173.863 176.600 -0.008 0.000 0.957 26 K CA -2.300 53.980 56.287 -0.012 0.000 0.842 26 K CB 1.444 33.933 32.500 -0.018 0.000 1.099 26 K HN -0.105 nan 8.250 nan 0.000 0.438 27 P HA -0.019 nan 4.420 nan 0.000 0.265 27 P C -1.204 176.104 177.300 0.013 0.000 1.193 27 P CA -0.280 62.830 63.100 0.017 0.000 0.765 27 P CB 0.661 32.370 31.700 0.014 0.000 0.823 28 V N 4.346 124.283 119.914 0.038 0.000 2.448 28 V HA 0.301 4.428 4.120 0.012 0.000 0.295 28 V C -0.107 176.034 176.094 0.079 0.000 1.025 28 V CA -0.794 61.522 62.300 0.026 0.000 0.859 28 V CB 1.655 33.458 31.823 -0.034 0.000 0.988 28 V HN 0.328 nan 8.190 nan 0.000 0.431 29 L N 6.421 127.670 121.223 0.043 0.000 2.264 29 L HA 0.618 4.965 4.340 0.012 0.000 0.289 29 L C -0.345 176.563 176.870 0.063 0.000 1.044 29 L CA 0.226 55.101 54.840 0.058 0.000 0.807 29 L CB 1.397 43.470 42.059 0.024 0.000 1.192 29 L HN 0.490 nan 8.230 nan 0.000 0.425 30 V N 4.327 124.323 119.914 0.136 0.000 2.398 30 V HA 0.349 4.476 4.120 0.012 0.000 0.286 30 V C -0.614 175.555 176.094 0.126 0.000 1.026 30 V CA -0.708 61.650 62.300 0.096 0.000 0.868 30 V CB 1.601 33.512 31.823 0.147 0.000 0.982 30 V HN 0.738 nan 8.190 nan 0.000 0.443 31 D N 4.094 124.517 120.400 0.038 0.000 2.373 31 D HA 0.335 4.982 4.640 0.012 0.000 0.227 31 D C -0.818 175.578 176.300 0.161 0.000 1.091 31 D CA -0.274 53.797 54.000 0.119 0.000 0.840 31 D CB 0.544 41.360 40.800 0.026 0.000 1.060 31 D HN 0.280 nan 8.370 nan 0.000 0.502 32 F N 5.289 125.364 119.950 0.209 0.000 2.390 32 F HA 0.372 4.905 4.527 0.010 0.000 0.361 32 F C 0.175 176.098 175.800 0.205 0.000 1.124 32 F CA -0.634 57.480 58.000 0.189 0.000 1.149 32 F CB 0.541 39.616 39.000 0.124 0.000 1.160 32 F HN 0.307 nan 8.300 nan 0.000 0.501 33 W N 2.785 124.111 121.300 0.044 0.000 3.032 33 W HA 0.876 5.543 4.660 0.010 0.000 0.341 33 W C -2.012 174.384 176.519 -0.205 0.000 1.202 33 W CA -2.034 55.267 57.345 -0.072 0.000 1.132 33 W CB 1.322 30.735 29.460 -0.078 0.000 1.465 33 W HN 0.542 nan 8.180 nan 0.000 0.576 34 A N 1.225 123.691 122.820 -0.590 0.000 2.355 34 A HA 0.510 4.837 4.320 0.012 0.000 0.317 34 A C 0.524 177.477 177.584 -1.051 0.000 1.094 34 A CA -0.215 51.118 52.037 -1.173 0.000 0.764 34 A CB 1.790 19.668 19.000 -1.871 0.000 1.230 34 A HN 0.681 nan 8.150 nan 0.000 0.448 35 T N 1.571 115.450 114.554 -1.126 0.000 2.759 35 T HA -0.111 4.246 4.350 0.012 0.000 0.269 35 T C 1.239 175.810 174.700 -0.215 0.000 1.042 35 T CA 2.267 64.039 62.100 -0.546 0.000 1.140 35 T CB -0.255 68.403 68.868 -0.349 0.000 0.864 35 T HN 0.826 nan 8.240 nan 0.000 0.455 36 W N -0.317 120.957 121.300 -0.044 0.000 3.256 36 W HA 0.445 5.112 4.660 0.012 0.000 0.269 36 W C 0.393 176.933 176.519 0.035 0.000 1.310 36 W CA -0.960 56.387 57.345 0.004 0.000 1.673 36 W CB -1.197 28.254 29.460 -0.015 0.000 1.115 36 W HN 0.155 nan 8.180 nan 0.000 0.686 37 C N 2.946 122.191 119.300 -0.093 0.000 2.264 37 C HA 0.618 5.084 4.460 0.012 0.000 0.324 37 C C 1.990 177.024 174.990 0.074 0.000 1.267 37 C CA 0.320 59.361 59.018 0.040 0.000 1.618 37 C CB 0.279 27.944 27.740 -0.124 0.000 2.278 37 C HN 0.466 nan 8.230 nan 0.000 0.499 38 G N 5.665 114.527 108.800 0.105 0.000 2.402 38 G HA2 -0.040 3.927 3.960 0.012 0.000 0.216 38 G HA3 -0.040 3.927 3.960 0.012 0.000 0.216 38 G C -0.762 174.179 174.900 0.067 0.000 1.162 38 G CA 0.742 45.894 45.100 0.086 0.000 0.777 38 G HN 0.631 nan 8.290 nan 0.000 0.539 39 P HA -0.030 nan 4.420 nan 0.000 0.223 39 P C 2.111 179.442 177.300 0.051 0.000 1.151 39 P CA 1.590 64.721 63.100 0.052 0.000 0.787 39 P CB 0.085 31.819 31.700 0.056 0.000 0.788 40 S N -0.825 114.916 115.700 0.069 0.000 2.522 40 S HA -0.006 4.471 4.470 0.012 0.000 0.227 40 S C 1.527 176.180 174.600 0.088 0.000 0.986 40 S CA 0.634 58.891 58.200 0.095 0.000 0.929 40 S CB -0.618 62.645 63.200 0.106 0.000 0.769 40 S HN 0.116 nan 8.310 nan 0.000 0.529 41 K N 0.446 120.876 120.400 0.051 0.000 2.393 41 K HA 0.298 4.625 4.320 0.012 0.000 0.193 41 K C 1.793 178.341 176.600 -0.087 0.000 1.026 41 K CA 0.172 56.423 56.287 -0.061 0.000 1.064 41 K CB -0.054 32.434 32.500 -0.022 0.000 0.833 41 K HN 0.417 nan 8.250 nan 0.000 0.521 42 M N 0.736 120.314 119.600 -0.037 0.000 2.213 42 M HA -0.119 4.368 4.480 0.012 0.000 0.263 42 M C 2.012 178.280 176.300 -0.054 0.000 1.062 42 M CA 1.452 56.730 55.300 -0.036 0.000 1.105 42 M CB -0.625 31.968 32.600 -0.010 0.000 1.385 42 M HN -0.022 nan 8.290 nan 0.000 0.417 43 V N -1.195 118.683 119.914 -0.061 0.000 3.141 43 V HA 0.004 4.131 4.120 0.012 0.000 0.265 43 V C 2.607 178.635 176.094 -0.111 0.000 1.126 43 V CA 1.093 63.353 62.300 -0.068 0.000 1.141 43 V CB -1.951 29.842 31.823 -0.050 0.000 0.743 43 V HN 0.365 nan 8.190 nan 0.000 0.492 44 A N 1.222 123.943 122.820 -0.166 0.000 1.902 44 A HA -0.033 4.294 4.320 0.012 0.000 0.217 44 A C 0.750 178.247 177.584 -0.146 0.000 1.181 44 A CA 1.971 53.879 52.037 -0.214 0.000 0.623 44 A CB -1.723 17.090 19.000 -0.311 0.000 0.818 44 A HN 0.592 nan 8.150 nan 0.000 0.443 45 P HA -0.079 nan 4.420 nan 0.000 0.216 45 P C 1.574 178.834 177.300 -0.066 0.000 1.153 45 P CA 1.412 64.464 63.100 -0.080 0.000 0.848 45 P CB -0.189 31.474 31.700 -0.063 0.000 0.787 46 V N -0.470 119.408 119.914 -0.060 0.000 2.407 46 V HA -0.210 3.917 4.120 0.012 0.000 0.248 46 V C 2.453 178.517 176.094 -0.049 0.000 1.055 46 V CA 1.523 63.795 62.300 -0.047 0.000 1.049 46 V CB -1.451 30.348 31.823 -0.040 0.000 0.662 46 V HN 0.066 nan 8.190 nan 0.000 0.455 47 L N -0.191 120.994 121.223 -0.064 0.000 2.093 47 L HA -0.160 4.187 4.340 0.012 0.000 0.208 47 L C 2.703 179.535 176.870 -0.063 0.000 1.085 47 L CA 1.600 56.402 54.840 -0.064 0.000 0.755 47 L CB -0.513 41.495 42.059 -0.085 0.000 0.904 47 L HN 0.353 nan 8.230 nan 0.000 0.435 48 E N 0.659 120.816 120.200 -0.072 0.000 2.077 48 E HA -0.217 4.140 4.350 0.012 0.000 0.193 48 E C 2.010 178.582 176.600 -0.048 0.000 0.989 48 E CA 1.325 57.687 56.400 -0.064 0.000 0.800 48 E CB 0.058 29.715 29.700 -0.071 0.000 0.746 48 E HN 0.367 nan 8.360 nan 0.000 0.452 49 E N -0.343 119.831 120.200 -0.043 0.000 2.077 49 E HA -0.149 4.208 4.350 0.012 0.000 0.193 49 E C 2.162 178.744 176.600 -0.030 0.000 0.989 49 E CA 1.154 57.534 56.400 -0.034 0.000 0.800 49 E CB -0.134 29.547 29.700 -0.031 0.000 0.746 49 E HN 0.333 nan 8.360 nan 0.000 0.452 50 I N 0.874 121.425 120.570 -0.031 0.000 2.226 50 I HA -0.260 3.917 4.170 0.012 0.000 0.245 50 I C 2.508 178.609 176.117 -0.027 0.000 1.100 50 I CA 0.848 62.132 61.300 -0.027 0.000 1.374 50 I CB -0.270 37.715 38.000 -0.026 0.000 1.057 50 I HN 0.093 nan 8.210 nan 0.000 0.413 51 A N 0.420 123.221 122.820 -0.033 0.000 1.902 51 A HA -0.199 4.128 4.320 0.012 0.000 0.217 51 A C 2.385 179.952 177.584 -0.028 0.000 1.181 51 A CA 2.485 54.502 52.037 -0.032 0.000 0.623 51 A CB -1.034 17.942 19.000 -0.040 0.000 0.818 51 A HN 0.386 nan 8.150 nan 0.000 0.443 52 T N -0.167 114.370 114.554 -0.028 0.000 2.770 52 T HA -0.099 4.258 4.350 0.012 0.000 0.263 52 T C 1.802 176.490 174.700 -0.021 0.000 1.039 52 T CA 1.600 63.686 62.100 -0.024 0.000 1.142 52 T CB -0.247 68.606 68.868 -0.025 0.000 0.868 52 T HN 0.647 nan 8.240 nan 0.000 0.435 53 E N 0.744 120.932 120.200 -0.020 0.000 2.106 53 E HA -0.055 4.302 4.350 0.012 0.000 0.192 53 E C 1.427 178.017 176.600 -0.016 0.000 0.984 53 E CA 0.678 57.067 56.400 -0.017 0.000 0.806 53 E CB 0.144 29.833 29.700 -0.017 0.000 0.750 53 E HN 0.216 nan 8.360 nan 0.000 0.458 54 R N -0.160 120.330 120.500 -0.017 0.000 2.696 54 R HA 0.363 4.710 4.340 0.012 0.000 0.355 54 R C 1.017 177.308 176.300 -0.016 0.000 1.138 54 R CA 0.224 56.315 56.100 -0.015 0.000 1.059 54 R CB 0.085 30.377 30.300 -0.014 0.000 1.380 54 R HN 0.024 nan 8.270 nan 0.000 0.578 55 A N 1.197 124.007 122.820 -0.017 0.000 1.948 55 A HA -0.193 4.134 4.320 0.012 0.000 0.220 55 A C 1.907 179.481 177.584 -0.016 0.000 1.177 55 A CA 2.240 54.266 52.037 -0.018 0.000 0.636 55 A CB -0.554 18.434 19.000 -0.019 0.000 0.815 55 A HN 0.394 nan 8.150 nan 0.000 0.449 56 T N -0.273 114.272 114.554 -0.014 0.000 2.821 56 T HA -0.117 4.240 4.350 0.012 0.000 0.267 56 T C 1.262 175.955 174.700 -0.012 0.000 1.046 56 T CA 1.341 63.433 62.100 -0.012 0.000 1.139 56 T CB -0.382 68.480 68.868 -0.011 0.000 0.871 56 T HN 0.603 nan 8.240 nan 0.000 0.454 57 D N 0.770 121.163 120.400 -0.011 0.000 2.249 57 D HA 0.240 4.887 4.640 0.012 0.000 0.205 57 D C 0.564 176.859 176.300 -0.010 0.000 0.962 57 D CA 0.374 54.368 54.000 -0.009 0.000 0.860 57 D CB 0.376 41.171 40.800 -0.008 0.000 0.955 57 D HN 0.342 nan 8.370 nan 0.000 0.505 58 L N -0.220 120.996 121.223 -0.013 0.000 2.506 58 L HA 0.360 4.706 4.340 0.012 0.000 0.257 58 L C -1.372 175.486 176.870 -0.019 0.000 0.964 58 L CA -0.350 54.482 54.840 -0.013 0.000 0.836 58 L CB 2.641 44.694 42.059 -0.010 0.000 1.384 58 L HN -0.357 nan 8.230 nan 0.000 0.410 59 T N 2.803 117.344 114.554 -0.022 0.000 2.867 59 T HA 0.689 5.046 4.350 0.012 0.000 0.282 59 T C -0.874 173.807 174.700 -0.032 0.000 1.000 59 T CA -0.377 61.704 62.100 -0.032 0.000 1.042 59 T CB 1.616 70.458 68.868 -0.044 0.000 0.973 59 T HN 0.416 nan 8.240 nan 0.000 0.465 60 V N 2.335 122.225 119.914 -0.039 0.000 2.409 60 V HA 0.786 4.913 4.120 0.012 0.000 0.291 60 V C 0.036 176.099 176.094 -0.052 0.000 1.020 60 V CA -0.857 61.419 62.300 -0.040 0.000 0.848 60 V CB 1.214 33.012 31.823 -0.042 0.000 0.990 60 V HN 1.082 nan 8.190 nan 0.000 0.430 61 A N 4.883 127.671 122.820 -0.053 0.000 2.380 61 A HA 0.905 5.232 4.320 0.012 0.000 0.315 61 A C -0.580 176.975 177.584 -0.049 0.000 1.101 61 A CA -0.858 51.141 52.037 -0.064 0.000 0.771 61 A CB 1.554 20.490 19.000 -0.106 0.000 1.287 61 A HN 0.765 nan 8.150 nan 0.000 0.436 62 K N 1.384 121.772 120.400 -0.019 0.000 2.463 62 K HA 0.497 4.824 4.320 0.012 0.000 0.255 62 K C -1.649 175.032 176.600 0.136 0.000 0.942 62 K CA -0.507 55.813 56.287 0.056 0.000 0.814 62 K CB 2.048 34.558 32.500 0.016 0.000 1.122 62 K HN 0.473 nan 8.250 nan 0.000 0.425 63 L N 3.512 124.797 121.223 0.103 0.000 2.343 63 L HA 0.362 4.709 4.340 0.012 0.000 0.278 63 L C -1.125 175.703 176.870 -0.071 0.000 0.996 63 L CA -0.374 54.456 54.840 -0.017 0.000 0.831 63 L CB 1.451 43.346 42.059 -0.273 0.000 1.232 63 L HN 0.665 nan 8.230 nan 0.000 0.413 64 D N 3.634 123.925 120.400 -0.183 0.000 2.336 64 D HA 0.111 4.758 4.640 0.012 0.000 0.249 64 D C 1.311 177.440 176.300 -0.285 0.000 1.213 64 D CA -0.277 53.400 54.000 -0.538 0.000 0.870 64 D CB 1.250 41.736 40.800 -0.523 0.000 1.076 64 D HN 0.442 nan 8.370 nan 0.000 0.483 65 V N 1.719 121.480 119.914 -0.255 0.000 2.759 65 V HA -0.095 4.032 4.120 0.012 0.000 0.256 65 V C 1.588 177.670 176.094 -0.020 0.000 1.080 65 V CA 1.540 63.809 62.300 -0.052 0.000 1.101 65 V CB -0.246 31.599 31.823 0.036 0.000 0.698 65 V HN 0.545 nan 8.190 nan 0.000 0.477 66 D N 1.929 122.275 120.400 -0.090 0.000 2.117 66 D HA -0.157 4.490 4.640 0.012 0.000 0.198 66 D C 2.001 178.332 176.300 0.052 0.000 0.982 66 D CA 2.227 56.292 54.000 0.108 0.000 0.828 66 D CB 0.034 40.939 40.800 0.176 0.000 0.967 66 D HN 0.705 nan 8.370 nan 0.000 0.464 67 T N -2.531 112.007 114.554 -0.027 0.000 3.069 67 T HA 0.172 4.529 4.350 0.012 0.000 0.252 67 T C 0.688 175.383 174.700 -0.008 0.000 1.053 67 T CA -0.321 61.772 62.100 -0.013 0.000 0.964 67 T CB 0.209 69.060 68.868 -0.029 0.000 1.005 67 T HN -0.047 nan 8.240 nan 0.000 0.532 68 N N 2.057 120.751 118.700 -0.011 0.000 2.723 68 N HA 0.203 4.950 4.740 0.012 0.000 0.290 68 N C -2.328 173.193 175.510 0.018 0.000 1.882 68 N CA -1.059 51.991 53.050 -0.000 0.000 0.851 68 N CB 1.801 40.283 38.487 -0.008 0.000 1.234 68 N HN 0.241 nan 8.380 nan 0.000 0.491 69 P HA -0.113 nan 4.420 nan 0.000 0.217 69 P C 1.186 178.498 177.300 0.021 0.000 1.150 69 P CA 1.199 64.320 63.100 0.034 0.000 0.832 69 P CB 0.664 32.381 31.700 0.029 0.000 0.787 70 E N -0.348 119.852 120.200 0.000 0.000 2.077 70 E HA -0.102 4.255 4.350 0.012 0.000 0.193 70 E C 2.094 178.672 176.600 -0.037 0.000 0.989 70 E CA 1.358 57.745 56.400 -0.023 0.000 0.800 70 E CB -1.303 28.378 29.700 -0.031 0.000 0.746 70 E HN 0.243 nan 8.360 nan 0.000 0.452 71 T N 1.086 115.623 114.554 -0.028 0.000 2.746 71 T HA -0.111 4.246 4.350 0.012 0.000 0.267 71 T C 1.891 176.692 174.700 0.168 0.000 1.039 71 T CA 1.490 63.574 62.100 -0.027 0.000 1.142 71 T CB -0.210 68.534 68.868 -0.206 0.000 0.866 71 T HN 0.276 nan 8.240 nan 0.000 0.444 72 A N 1.730 124.666 122.820 0.193 0.000 1.877 72 A HA -0.120 4.207 4.320 0.012 0.000 0.216 72 A C 2.281 179.889 177.584 0.040 0.000 1.186 72 A CA 1.965 54.118 52.037 0.192 0.000 0.620 72 A CB -0.588 18.523 19.000 0.186 0.000 0.822 72 A HN 0.455 nan 8.150 nan 0.000 0.443 73 R N -0.226 120.281 120.500 0.011 0.000 2.075 73 R HA -0.145 4.202 4.340 0.012 0.000 0.232 73 R C 1.788 178.037 176.300 -0.086 0.000 1.126 73 R CA 1.740 57.821 56.100 -0.032 0.000 0.963 73 R CB -0.351 29.932 30.300 -0.028 0.000 0.858 73 R HN 0.506 nan 8.270 nan 0.000 0.435 74 N N 0.132 118.740 118.700 -0.153 0.000 2.149 74 N HA -0.180 4.567 4.740 0.012 0.000 0.188 74 N C 0.989 176.236 175.510 -0.438 0.000 1.019 74 N CA 1.335 54.188 53.050 -0.329 0.000 0.857 74 N CB -0.266 37.930 38.487 -0.484 0.000 0.997 74 N HN 0.235 nan 8.380 nan 0.000 0.426 75 F N 0.945 120.875 119.950 -0.033 0.000 2.732 75 F HA 0.186 4.718 4.527 0.008 0.000 0.303 75 F C 0.475 176.191 175.800 -0.139 0.000 1.110 75 F CA -0.163 57.805 58.000 -0.052 0.000 1.355 75 F CB -0.469 38.536 39.000 0.008 0.000 1.081 75 F HN -0.081 nan 8.300 nan 0.000 0.565 76 Q N -0.354 119.430 119.800 -0.026 0.000 2.468 76 Q HA -0.177 4.169 4.340 0.012 0.000 0.289 76 Q C -0.339 175.617 176.000 -0.073 0.000 1.299 76 Q CA 0.000 55.776 55.803 -0.047 0.000 0.838 76 Q CB -2.015 26.704 28.738 -0.031 0.000 1.195 76 Q HN 0.127 nan 8.270 nan 0.000 0.456 77 V N 0.428 120.265 119.914 -0.128 0.000 2.529 77 V HA 0.018 4.145 4.120 0.012 0.000 0.292 77 V C 0.982 177.043 176.094 -0.055 0.000 1.028 77 V CA 0.700 62.907 62.300 -0.154 0.000 1.074 77 V CB 1.478 33.131 31.823 -0.285 0.000 0.958 77 V HN 0.335 nan 8.190 nan 0.000 0.481 78 V N 3.832 123.726 119.914 -0.034 0.000 3.484 78 V HA 0.193 4.320 4.120 0.012 0.000 0.252 78 V C 0.717 176.823 176.094 0.020 0.000 1.282 78 V CA 1.093 63.392 62.300 -0.002 0.000 1.104 78 V CB 1.302 33.120 31.823 -0.007 0.000 0.868 78 V HN 0.935 nan 8.190 nan 0.000 0.457 79 S N 0.861 116.572 115.700 0.019 0.000 2.569 79 S HA 0.774 5.251 4.470 0.012 0.000 0.280 79 S C -0.829 173.802 174.600 0.052 0.000 1.111 79 S CA -0.686 57.538 58.200 0.040 0.000 0.887 79 S CB 2.334 65.553 63.200 0.033 0.000 1.095 79 S HN 0.361 nan 8.310 nan 0.000 0.476 80 I N -0.893 119.717 120.570 0.067 0.000 2.646 80 I HA 0.733 4.910 4.170 0.012 0.000 0.299 80 I C -2.707 173.454 176.117 0.074 0.000 1.036 80 I CA -2.657 58.690 61.300 0.077 0.000 1.074 80 I CB 1.891 39.925 38.000 0.058 0.000 1.258 80 I HN 0.442 nan 8.210 nan 0.000 0.430 81 P HA 0.295 nan 4.420 nan 0.000 0.274 81 P C -0.697 176.675 177.300 0.119 0.000 1.231 81 P CA -0.060 63.116 63.100 0.127 0.000 0.790 81 P CB 1.198 32.970 31.700 0.121 0.000 0.951 82 T N 1.882 116.538 114.554 0.171 0.000 2.861 82 T HA 0.516 4.873 4.350 0.012 0.000 0.287 82 T C -0.283 174.550 174.700 0.222 0.000 1.003 82 T CA -0.476 61.705 62.100 0.136 0.000 0.977 82 T CB 0.662 69.554 68.868 0.040 0.000 0.996 82 T HN 0.191 nan 8.240 nan 0.000 0.448 83 L N 4.173 125.482 121.223 0.144 0.000 2.313 83 L HA 0.650 4.997 4.340 0.012 0.000 0.283 83 L C -0.596 176.339 176.870 0.108 0.000 1.013 83 L CA -0.842 54.093 54.840 0.159 0.000 0.816 83 L CB 1.271 43.381 42.059 0.086 0.000 1.236 83 L HN 0.478 nan 8.230 nan 0.000 0.419 84 I N 4.131 124.798 120.570 0.162 0.000 2.436 84 I HA 0.318 4.495 4.170 0.012 0.000 0.289 84 I C -0.709 175.361 176.117 -0.077 0.000 1.010 84 I CA -0.715 60.571 61.300 -0.023 0.000 1.098 84 I CB 2.396 40.325 38.000 -0.118 0.000 1.266 84 I HN 0.385 nan 8.210 nan 0.000 0.434 85 L N 6.967 128.094 121.223 -0.161 0.000 2.264 85 L HA 0.498 4.844 4.340 0.012 0.000 0.289 85 L C -1.270 175.479 176.870 -0.200 0.000 1.044 85 L CA 0.309 55.093 54.840 -0.094 0.000 0.807 85 L CB 0.467 42.497 42.059 -0.048 0.000 1.192 85 L HN 0.275 nan 8.230 nan 0.000 0.425 86 F N 5.257 125.191 119.950 -0.027 0.000 2.404 86 F HA 0.487 5.018 4.527 0.008 0.000 0.354 86 F C 0.352 176.134 175.800 -0.029 0.000 1.122 86 F CA -0.349 57.629 58.000 -0.037 0.000 1.080 86 F CB 1.119 40.071 39.000 -0.080 0.000 1.131 86 F HN 0.333 nan 8.300 nan 0.000 0.471 87 K N 3.544 124.028 120.400 0.140 0.000 2.502 87 K HA 0.178 4.505 4.320 0.012 0.000 0.254 87 K C -0.858 175.795 176.600 0.089 0.000 0.947 87 K CA -0.409 55.929 56.287 0.085 0.000 0.834 87 K CB 1.186 33.711 32.500 0.041 0.000 1.112 87 K HN 0.648 nan 8.250 nan 0.000 0.427 88 D N 2.871 123.314 120.400 0.071 0.000 2.837 88 D HA -0.200 4.447 4.640 0.012 0.000 0.230 88 D C 0.685 177.039 176.300 0.089 0.000 1.152 88 D CA 1.756 55.794 54.000 0.062 0.000 0.736 88 D CB -1.062 39.767 40.800 0.048 0.000 1.084 88 D HN 1.094 nan 8.370 nan 0.000 0.429 89 G N -0.886 107.987 108.800 0.122 0.000 2.195 89 G HA2 -0.327 3.640 3.960 0.012 0.000 0.246 89 G HA3 -0.327 3.640 3.960 0.012 0.000 0.246 89 G C 0.184 175.268 174.900 0.308 0.000 0.984 89 G CA 0.493 45.692 45.100 0.165 0.000 0.633 89 G HN 0.489 nan 8.290 nan 0.000 0.525 90 Q N 0.720 120.690 119.800 0.283 0.000 2.266 90 Q HA 0.477 4.824 4.340 0.012 0.000 0.261 90 Q C -2.664 173.411 176.000 0.125 0.000 0.985 90 Q CA -2.098 53.857 55.803 0.253 0.000 0.873 90 Q CB 2.648 31.465 28.738 0.131 0.000 1.306 90 Q HN 0.154 nan 8.270 nan 0.000 0.447 91 P HA -0.014 nan 4.420 nan 0.000 0.266 91 P C 0.597 177.765 177.300 -0.219 0.000 1.586 91 P CA 0.069 62.860 63.100 -0.516 0.000 1.088 91 P CB 0.326 31.773 31.700 -0.421 0.000 1.584 92 V N 0.701 120.505 119.914 -0.182 0.000 3.129 92 V HA 0.186 4.313 4.120 0.012 0.000 0.259 92 V C 0.597 176.638 176.094 -0.089 0.000 1.116 92 V CA 1.174 63.420 62.300 -0.091 0.000 1.127 92 V CB -0.822 30.975 31.823 -0.044 0.000 0.742 92 V HN 0.172 nan 8.190 nan 0.000 0.474 93 K N 0.617 120.941 120.400 -0.128 0.000 2.513 93 K HA 0.644 4.971 4.320 0.012 0.000 0.251 93 K C -0.999 175.540 176.600 -0.102 0.000 0.939 93 K CA -0.504 55.729 56.287 -0.090 0.000 0.793 93 K CB 1.985 34.446 32.500 -0.064 0.000 1.241 93 K HN 0.378 nan 8.250 nan 0.000 0.431 94 R N 3.951 124.409 120.500 -0.069 0.000 2.513 94 R HA 0.574 4.921 4.340 0.012 0.000 0.301 94 R C -0.713 175.571 176.300 -0.027 0.000 0.968 94 R CA -0.600 55.466 56.100 -0.056 0.000 0.872 94 R CB 1.383 31.645 30.300 -0.062 0.000 1.177 94 R HN 0.480 nan 8.270 nan 0.000 0.444 95 I N 3.938 124.503 120.570 -0.009 0.000 2.410 95 I HA 0.361 4.538 4.170 0.012 0.000 0.286 95 I C -0.235 175.891 176.117 0.016 0.000 1.009 95 I CA -1.127 60.175 61.300 0.004 0.000 1.111 95 I CB 1.877 39.881 38.000 0.007 0.000 1.262 95 I HN 0.328 nan 8.210 nan 0.000 0.443 96 V N 2.347 122.268 119.914 0.011 0.000 2.815 96 V HA 1.040 5.166 4.120 0.012 0.000 0.314 96 V C 0.175 176.279 176.094 0.016 0.000 1.064 96 V CA -0.539 61.771 62.300 0.017 0.000 0.952 96 V CB 1.437 33.267 31.823 0.012 0.000 1.020 96 V HN 1.095 nan 8.190 nan 0.000 0.439 97 G N 1.827 110.639 108.800 0.021 0.000 3.421 97 G HA2 0.360 4.327 3.960 0.012 0.000 0.656 97 G HA3 0.360 4.327 3.960 0.012 0.000 0.656 97 G C 0.027 174.937 174.900 0.016 0.000 1.007 97 G CA -0.108 45.003 45.100 0.018 0.000 0.811 97 G HN 2.295 nan 8.290 nan 0.000 0.433 98 A N 2.497 125.328 122.820 0.018 0.000 2.511 98 A HA 0.632 4.959 4.320 0.012 0.000 0.242 98 A C 0.795 178.383 177.584 0.006 0.000 1.069 98 A CA 0.927 52.971 52.037 0.012 0.000 0.763 98 A CB 0.481 19.488 19.000 0.011 0.000 1.001 98 A HN 0.895 nan 8.150 nan 0.000 0.498 99 K N 0.836 121.237 120.400 0.002 0.000 2.313 99 K HA 0.604 4.931 4.320 0.012 0.000 0.235 99 K C 0.659 177.256 176.600 -0.006 0.000 1.035 99 K CA -0.160 56.126 56.287 -0.001 0.000 0.868 99 K CB 1.715 34.215 32.500 -0.001 0.000 1.232 99 K HN 0.828 nan 8.250 nan 0.000 0.459 100 G N 0.324 109.121 108.800 -0.006 0.000 2.562 100 G HA2 0.049 4.016 3.960 0.012 0.000 0.275 100 G HA3 0.049 4.016 3.960 0.012 0.000 0.275 100 G C 0.340 175.235 174.900 -0.010 0.000 1.196 100 G CA -0.112 44.983 45.100 -0.008 0.000 0.908 100 G HN 0.646 nan 8.290 nan 0.000 0.524 101 K N -0.041 120.352 120.400 -0.012 0.000 2.057 101 K HA -0.059 4.268 4.320 0.012 0.000 0.207 101 K C 2.670 179.264 176.600 -0.010 0.000 1.049 101 K CA 1.551 57.830 56.287 -0.013 0.000 0.931 101 K CB -0.251 32.240 32.500 -0.015 0.000 0.714 101 K HN 0.451 nan 8.250 nan 0.000 0.440 102 A N 0.841 123.656 122.820 -0.009 0.000 1.933 102 A HA -0.081 4.246 4.320 0.012 0.000 0.218 102 A C 2.282 179.862 177.584 -0.006 0.000 1.175 102 A CA 1.768 53.800 52.037 -0.008 0.000 0.628 102 A CB -0.735 18.261 19.000 -0.007 0.000 0.814 102 A HN 0.463 nan 8.150 nan 0.000 0.444 103 A N -0.524 122.292 122.820 -0.006 0.000 1.898 103 A HA -0.011 4.316 4.320 0.012 0.000 0.216 103 A C 2.094 179.676 177.584 -0.005 0.000 1.181 103 A CA 1.711 53.745 52.037 -0.005 0.000 0.620 103 A CB -0.573 18.425 19.000 -0.004 0.000 0.819 103 A HN 0.619 nan 8.150 nan 0.000 0.442 104 L N -0.173 121.047 121.223 -0.006 0.000 2.056 104 L HA -0.048 4.299 4.340 0.012 0.000 0.207 104 L C 2.210 179.076 176.870 -0.007 0.000 1.078 104 L CA 1.548 56.384 54.840 -0.006 0.000 0.749 104 L CB -0.715 41.340 42.059 -0.007 0.000 0.901 104 L HN 0.401 nan 8.230 nan 0.000 0.433 105 L N -1.023 120.195 121.223 -0.008 0.000 2.141 105 L HA -0.190 4.157 4.340 0.012 0.000 0.209 105 L C 2.746 179.612 176.870 -0.007 0.000 1.094 105 L CA 1.063 55.898 54.840 -0.008 0.000 0.763 105 L CB -0.394 41.660 42.059 -0.009 0.000 0.908 105 L HN 0.270 nan 8.230 nan 0.000 0.437 106 R N -0.034 120.463 120.500 -0.006 0.000 2.092 106 R HA -0.143 4.204 4.340 0.012 0.000 0.231 106 R C 2.201 178.498 176.300 -0.006 0.000 1.119 106 R CA 1.220 57.317 56.100 -0.006 0.000 0.970 106 R CB 0.030 30.327 30.300 -0.005 0.000 0.864 106 R HN 0.403 nan 8.270 nan 0.000 0.440 107 E N 0.314 120.510 120.200 -0.006 0.000 2.110 107 E HA -0.198 4.159 4.350 0.012 0.000 0.193 107 E C 1.994 178.590 176.600 -0.008 0.000 0.988 107 E CA 1.029 57.425 56.400 -0.007 0.000 0.804 107 E CB -0.051 29.645 29.700 -0.007 0.000 0.745 107 E HN 0.374 nan 8.360 nan 0.000 0.458 108 L N 1.357 122.576 121.223 -0.008 0.000 2.291 108 L HA -0.107 4.240 4.340 0.012 0.000 0.214 108 L C 2.647 179.512 176.870 -0.007 0.000 1.120 108 L CA 0.928 55.764 54.840 -0.008 0.000 0.799 108 L CB -0.412 41.643 42.059 -0.007 0.000 0.925 108 L HN 0.137 nan 8.230 nan 0.000 0.446 109 S N -1.079 114.617 115.700 -0.006 0.000 2.447 109 S HA -0.168 4.309 4.470 0.012 0.000 0.233 109 S C 1.395 175.992 174.600 -0.005 0.000 1.006 109 S CA 1.101 59.297 58.200 -0.006 0.000 0.957 109 S CB -0.374 62.822 63.200 -0.005 0.000 0.773 109 S HN 0.373 nan 8.310 nan 0.000 0.507 110 D N 1.572 121.968 120.400 -0.006 0.000 2.149 110 D HA -0.030 4.617 4.640 0.012 0.000 0.198 110 D C 1.745 178.042 176.300 -0.005 0.000 0.990 110 D CA 1.043 55.040 54.000 -0.006 0.000 0.839 110 D CB -0.259 40.537 40.800 -0.007 0.000 0.948 110 D HN 0.448 nan 8.370 nan 0.000 0.460 111 V N -0.229 119.682 119.914 -0.006 0.000 3.635 111 V HA 0.104 4.230 4.120 0.012 0.000 0.266 111 V C 0.356 176.448 176.094 -0.003 0.000 1.316 111 V CA 0.100 62.397 62.300 -0.005 0.000 1.060 111 V CB 1.262 33.080 31.823 -0.007 0.000 0.820 111 V HN -0.107 nan 8.190 nan 0.000 0.447 112 V N 3.091 123.002 119.914 -0.004 0.000 2.487 112 V HA 0.433 4.560 4.120 0.012 0.000 0.298 112 V C -2.413 173.678 176.094 -0.004 0.000 1.028 112 V CA -1.918 60.380 62.300 -0.003 0.000 0.860 112 V CB 1.972 33.793 31.823 -0.004 0.000 0.991 112 V HN 0.193 nan 8.190 nan 0.000 0.427 113 P HA 0.204 nan 4.420 nan 0.000 0.268 113 P C -0.218 177.079 177.300 -0.005 0.000 1.205 113 P CA 0.221 63.318 63.100 -0.004 0.000 0.771 113 P CB 0.532 32.230 31.700 -0.003 0.000 0.858 114 N N 0.000 118.697 118.700 -0.005 0.000 1.763 114 N HA 0.000 4.747 4.740 0.012 0.000 0.220 114 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 114 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667