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 3nmk_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N -0.330 120.068 120.400 -0.004 0.000 2.326 2 D HA 0.460 5.100 4.640 -0.000 0.000 0.251 2 D C 1.087 177.395 176.300 0.013 0.000 1.023 2 D CA -0.580 53.422 54.000 0.004 0.000 0.966 2 D CB 0.866 41.670 40.800 0.007 0.000 1.156 2 D HN 0.464 nan 8.370 nan 0.000 0.494 3 L N 0.211 121.452 121.223 0.030 0.000 1.997 3 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 3 L C 2.270 179.179 176.870 0.066 0.000 1.074 3 L CA 1.889 56.766 54.840 0.062 0.000 0.763 3 L CB -0.281 41.838 42.059 0.100 0.000 0.890 3 L HN 0.587 nan 8.230 nan 0.000 0.434 4 E N -0.337 119.895 120.200 0.053 0.000 2.070 4 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 4 E C 1.763 178.387 176.600 0.041 0.000 1.004 4 E CA 1.815 58.244 56.400 0.048 0.000 0.805 4 E CB 0.018 29.737 29.700 0.032 0.000 0.744 4 E HN 0.519 nan 8.360 nan 0.000 0.451 5 D N 0.007 120.423 120.400 0.028 0.000 2.097 5 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 5 D C 1.634 177.947 176.300 0.023 0.000 0.984 5 D CA 0.669 54.682 54.000 0.021 0.000 0.826 5 D CB -0.426 40.380 40.800 0.011 0.000 0.973 5 D HN 0.110 nan 8.370 nan 0.000 0.460 6 N N 0.374 119.086 118.700 0.019 0.000 2.094 6 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 6 N C 1.760 177.299 175.510 0.049 0.000 1.023 6 N CA 0.869 53.927 53.050 0.014 0.000 0.857 6 N CB -0.194 38.282 38.487 -0.019 0.000 1.013 6 N HN 0.205 nan 8.380 nan 0.000 0.426 7 M N 0.774 120.421 119.600 0.079 0.000 2.254 7 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 7 M C 1.911 178.262 176.300 0.085 0.000 1.066 7 M CA 0.810 56.180 55.300 0.116 0.000 1.123 7 M CB -0.813 31.876 32.600 0.149 0.000 1.388 7 M HN 0.192 nan 8.290 nan 0.000 0.425 8 E N -0.135 120.100 120.200 0.058 0.000 2.058 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 8 E C 1.811 178.435 176.600 0.039 0.000 0.997 8 E CA 1.913 58.338 56.400 0.043 0.000 0.801 8 E CB 0.166 29.884 29.700 0.030 0.000 0.746 8 E HN 0.429 nan 8.360 nan 0.000 0.450 9 T N 1.459 116.034 114.554 0.035 0.000 2.622 9 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 9 T C 1.730 176.451 174.700 0.035 0.000 1.047 9 T CA 0.940 63.057 62.100 0.028 0.000 1.159 9 T CB -0.304 68.575 68.868 0.018 0.000 0.863 9 T HN 0.026 nan 8.240 nan 0.000 0.422 10 L N 1.778 123.030 121.223 0.049 0.000 2.034 10 L HA -0.160 4.180 4.340 -0.000 0.000 0.217 10 L C 2.273 179.176 176.870 0.055 0.000 1.077 10 L CA 1.745 56.620 54.840 0.059 0.000 0.769 10 L CB -1.407 40.707 42.059 0.091 0.000 0.890 10 L HN 0.281 nan 8.230 nan 0.000 0.435 11 N N -0.926 117.810 118.700 0.060 0.000 2.173 11 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 11 N C 1.479 177.012 175.510 0.038 0.000 1.025 11 N CA 1.128 54.211 53.050 0.056 0.000 0.852 11 N CB -0.011 38.512 38.487 0.060 0.000 0.998 11 N HN 0.253 nan 8.380 nan 0.000 0.427 12 D N 0.195 120.615 120.400 0.032 0.000 2.092 12 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 12 D C 1.367 177.679 176.300 0.021 0.000 0.994 12 D CA 0.942 54.956 54.000 0.024 0.000 0.828 12 D CB -0.502 40.310 40.800 0.020 0.000 0.963 12 D HN 0.351 nan 8.370 nan 0.000 0.450 13 N N 0.349 119.062 118.700 0.022 0.000 2.396 13 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 13 N C 1.801 177.321 175.510 0.018 0.000 1.028 13 N CA 0.101 53.162 53.050 0.018 0.000 0.893 13 N CB -0.012 38.485 38.487 0.017 0.000 0.967 13 N HN 0.109 nan 8.380 nan 0.000 0.440 14 L N 2.131 123.367 121.223 0.022 0.000 2.083 14 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 14 L C 1.991 178.871 176.870 0.017 0.000 1.083 14 L CA 1.645 56.498 54.840 0.020 0.000 0.752 14 L CB -0.487 41.588 42.059 0.026 0.000 0.899 14 L HN -0.010 nan 8.230 nan 0.000 0.433 15 K N -1.402 119.009 120.400 0.018 0.000 2.001 15 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 15 K C 1.950 178.558 176.600 0.012 0.000 1.048 15 K CA 1.445 57.741 56.287 0.015 0.000 0.932 15 K CB -0.446 32.063 32.500 0.016 0.000 0.715 15 K HN 0.152 nan 8.250 nan 0.000 0.437 16 V N 2.334 122.255 119.914 0.012 0.000 2.250 16 V HA -0.325 3.795 4.120 -0.000 0.000 0.253 16 V C 2.250 178.349 176.094 0.008 0.000 1.065 16 V CA 2.019 64.325 62.300 0.010 0.000 1.039 16 V CB -0.529 31.300 31.823 0.010 0.000 0.647 16 V HN 0.297 nan 8.190 nan 0.000 0.446 17 I N -0.042 120.533 120.570 0.009 0.000 2.286 17 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 17 I C 2.492 178.613 176.117 0.007 0.000 1.115 17 I CA 1.675 62.980 61.300 0.008 0.000 1.392 17 I CB -0.540 37.464 38.000 0.008 0.000 1.065 17 I HN 0.469 nan 8.210 nan 0.000 0.418 18 E N 1.121 121.325 120.200 0.008 0.000 2.268 18 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 18 E C 1.291 177.894 176.600 0.006 0.000 0.995 18 E CA 0.721 57.125 56.400 0.007 0.000 0.836 18 E CB -0.121 29.584 29.700 0.008 0.000 0.763 18 E HN 0.522 nan 8.360 nan 0.000 0.491 19 K N 0.628 121.032 120.400 0.006 0.000 2.372 19 K HA 0.287 4.607 4.320 -0.000 0.000 0.200 19 K C 0.472 177.075 176.600 0.005 0.000 1.022 19 K CA -0.065 56.225 56.287 0.005 0.000 1.125 19 K CB 0.939 33.443 32.500 0.006 0.000 0.855 19 K HN -0.028 nan 8.250 nan 0.000 0.524 20 A N 1.759 124.582 122.820 0.005 0.000 2.445 20 A HA 0.043 4.363 4.320 -0.000 0.000 0.242 20 A C 0.445 178.031 177.584 0.003 0.000 1.075 20 A CA 0.039 52.078 52.037 0.004 0.000 0.777 20 A CB 0.317 19.320 19.000 0.004 0.000 1.013 20 A HN 0.097 nan 8.150 nan 0.000 0.493 21 D N -0.052 120.350 120.400 0.003 0.000 2.379 21 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 21 D C 0.193 176.494 176.300 0.002 0.000 1.006 21 D CA 1.127 55.129 54.000 0.003 0.000 0.893 21 D CB 0.170 40.971 40.800 0.002 0.000 1.019 21 D HN 0.814 nan 8.370 nan 0.000 0.503 22 N N -1.168 117.533 118.700 0.002 0.000 2.761 22 N HA 0.452 5.192 4.740 -0.000 0.000 0.283 22 N C 0.310 175.821 175.510 0.002 0.000 1.377 22 N CA -0.548 52.503 53.050 0.002 0.000 0.791 22 N CB 1.206 39.694 38.487 0.002 0.000 1.540 22 N HN -0.209 nan 8.380 nan 0.000 0.539 23 A N -0.442 122.379 122.820 0.002 0.000 1.968 23 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 23 A C 2.057 179.643 177.584 0.002 0.000 1.169 23 A CA 1.528 53.566 52.037 0.002 0.000 0.638 23 A CB -1.439 17.562 19.000 0.001 0.000 0.812 23 A HN 0.808 nan 8.150 nan 0.000 0.446 24 A N -0.591 122.230 122.820 0.002 0.000 1.877 24 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 24 A C 2.101 179.686 177.584 0.002 0.000 1.186 24 A CA 1.755 53.793 52.037 0.002 0.000 0.620 24 A CB -0.659 18.341 19.000 0.002 0.000 0.822 24 A HN 0.581 nan 8.150 nan 0.000 0.443 25 Q N -0.620 119.182 119.800 0.003 0.000 2.133 25 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 25 Q C 2.136 178.138 176.000 0.004 0.000 0.991 25 Q CA 2.180 57.985 55.803 0.003 0.000 0.867 25 Q CB -0.363 28.377 28.738 0.003 0.000 0.911 25 Q HN 0.519 nan 8.270 nan 0.000 0.417 26 V N 0.552 120.468 119.914 0.003 0.000 2.239 26 V HA -0.254 3.866 4.120 -0.000 0.000 0.242 26 V C 2.187 178.283 176.094 0.004 0.000 1.038 26 V CA 1.571 63.873 62.300 0.004 0.000 1.002 26 V CB -0.656 31.169 31.823 0.003 0.000 0.641 26 V HN 0.332 nan 8.190 nan 0.000 0.449 27 K N -0.076 120.326 120.400 0.003 0.000 2.081 27 K HA -0.382 3.938 4.320 -0.000 0.000 0.222 27 K C 1.998 178.600 176.600 0.003 0.000 1.055 27 K CA 2.733 59.022 56.287 0.002 0.000 0.954 27 K CB -0.707 31.794 32.500 0.002 0.000 0.732 27 K HN 0.534 nan 8.250 nan 0.000 0.458 28 D N -0.701 119.701 120.400 0.003 0.000 2.123 28 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 28 D C 1.612 177.914 176.300 0.004 0.000 0.992 28 D CA 1.686 55.688 54.000 0.003 0.000 0.833 28 D CB -0.094 40.707 40.800 0.003 0.000 0.954 28 D HN 0.335 nan 8.370 nan 0.000 0.455 29 A N -0.072 122.751 122.820 0.005 0.000 1.968 29 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 29 A C 2.523 180.111 177.584 0.008 0.000 1.169 29 A CA 0.671 52.712 52.037 0.007 0.000 0.638 29 A CB -0.605 18.400 19.000 0.008 0.000 0.812 29 A HN 0.340 nan 8.150 nan 0.000 0.446 30 L N -0.782 120.445 121.223 0.007 0.000 2.093 30 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 30 L C 2.716 179.590 176.870 0.006 0.000 1.085 30 L CA 1.659 56.504 54.840 0.007 0.000 0.755 30 L CB -0.771 41.292 42.059 0.005 0.000 0.904 30 L HN 0.309 nan 8.230 nan 0.000 0.435 31 T N -0.486 114.070 114.554 0.004 0.000 2.788 31 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 31 T C 1.923 176.623 174.700 0.001 0.000 1.044 31 T CA 1.126 63.227 62.100 0.002 0.000 1.139 31 T CB -0.028 68.840 68.868 0.001 0.000 0.867 31 T HN 0.271 nan 8.240 nan 0.000 0.454 32 K N 0.679 121.081 120.400 0.003 0.000 2.025 32 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 32 K C 2.409 179.011 176.600 0.004 0.000 1.049 32 K CA 1.065 57.354 56.287 0.002 0.000 0.933 32 K CB -0.286 32.217 32.500 0.005 0.000 0.714 32 K HN 0.352 nan 8.250 nan 0.000 0.438 33 M N 0.335 119.940 119.600 0.009 0.000 2.106 33 M HA -0.221 4.259 4.480 -0.000 0.000 0.259 33 M C 2.409 178.716 176.300 0.011 0.000 1.068 33 M CA 1.604 56.913 55.300 0.016 0.000 1.100 33 M CB -0.312 32.300 32.600 0.021 0.000 1.351 33 M HN 0.114 nan 8.290 nan 0.000 0.404 34 R N 0.228 120.732 120.500 0.006 0.000 2.073 34 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 34 R C 2.225 178.518 176.300 -0.012 0.000 1.134 34 R CA 1.687 57.789 56.100 0.003 0.000 0.952 34 R CB -0.303 29.998 30.300 0.001 0.000 0.850 34 R HN 0.399 nan 8.270 nan 0.000 0.433 35 A N 0.541 123.352 122.820 -0.014 0.000 1.933 35 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 35 A C 2.280 179.839 177.584 -0.041 0.000 1.175 35 A CA 1.741 53.763 52.037 -0.025 0.000 0.628 35 A CB -0.596 18.393 19.000 -0.018 0.000 0.814 35 A HN 0.521 nan 8.150 nan 0.000 0.444 36 A N -0.227 122.573 122.820 -0.034 0.000 1.898 36 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 36 A C 2.498 180.017 177.584 -0.108 0.000 1.181 36 A CA 1.877 53.883 52.037 -0.051 0.000 0.620 36 A CB -0.977 18.014 19.000 -0.016 0.000 0.819 36 A HN 1.028 nan 8.150 nan 0.000 0.442 37 A N -0.280 122.498 122.820 -0.071 0.000 1.933 37 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 37 A C 2.143 179.577 177.584 -0.250 0.000 1.175 37 A CA 1.467 53.441 52.037 -0.105 0.000 0.628 37 A CB -0.572 18.477 19.000 0.082 0.000 0.814 37 A HN 0.465 nan 8.150 nan 0.000 0.444 38 L N -0.928 120.212 121.223 -0.137 0.000 2.141 38 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 38 L C 2.282 179.047 176.870 -0.175 0.000 1.094 38 L CA 1.507 56.270 54.840 -0.129 0.000 0.763 38 L CB -0.419 41.601 42.059 -0.065 0.000 0.908 38 L HN 0.366 nan 8.230 nan 0.000 0.437 39 D N -0.039 120.257 120.400 -0.173 0.000 2.103 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 39 D C 2.196 178.357 176.300 -0.232 0.000 0.978 39 D CA 1.315 55.223 54.000 -0.153 0.000 0.829 39 D CB 0.122 40.860 40.800 -0.103 0.000 0.981 39 D HN 0.211 nan 8.370 nan 0.000 0.464 40 A N 0.209 122.794 122.820 -0.391 0.000 1.972 40 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 40 A C 2.085 179.208 177.584 -0.768 0.000 1.169 40 A CA 1.502 53.208 52.037 -0.551 0.000 0.635 40 A CB -0.744 17.808 19.000 -0.748 0.000 0.810 40 A HN 0.351 nan 8.150 nan 0.000 0.446 41 Q N -0.140 119.117 119.800 -0.906 0.000 2.297 41 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 41 Q C 1.362 177.302 176.000 -0.101 0.000 0.981 41 Q CA 1.533 57.054 55.803 -0.470 0.000 0.876 41 Q CB -0.063 28.541 28.738 -0.223 0.000 0.921 41 Q HN 0.705 nan 8.270 nan 0.000 0.446 42 K N -0.758 119.585 120.400 -0.095 0.000 2.400 42 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 42 K C 0.450 177.077 176.600 0.045 0.000 1.033 42 K CA 0.202 56.485 56.287 -0.008 0.000 1.021 42 K CB 0.530 33.012 32.500 -0.030 0.000 0.808 42 K HN 0.068 nan 8.250 nan 0.000 0.505 43 A N 1.380 124.253 122.820 0.089 0.000 2.271 43 A HA 0.341 4.661 4.320 -0.000 0.000 0.288 43 A C -0.180 177.457 177.584 0.088 0.000 1.094 43 A CA -0.221 51.871 52.037 0.092 0.000 0.828 43 A CB 0.560 19.618 19.000 0.097 0.000 1.091 43 A HN 0.041 nan 8.150 nan 0.000 0.493 44 T N 3.294 117.833 114.554 -0.025 0.000 2.756 44 T HA 0.547 4.896 4.350 -0.000 0.000 0.290 44 T C -2.567 172.017 174.700 -0.194 0.000 0.985 44 T CA -0.795 61.211 62.100 -0.157 0.000 0.955 44 T CB 1.066 69.867 68.868 -0.111 0.000 0.930 44 T HN 0.575 nan 8.240 nan 0.000 0.451 45 P HA 0.255 nan 4.420 nan 0.000 0.275 45 P C -2.181 175.027 177.300 -0.154 0.000 1.228 45 P CA -1.609 61.342 63.100 -0.248 0.000 0.786 45 P CB 0.749 32.198 31.700 -0.418 0.000 0.927 46 P HA -0.232 nan 4.420 nan 0.000 0.219 46 P C 1.535 178.809 177.300 -0.043 0.000 1.158 46 P CA 2.047 65.123 63.100 -0.040 0.000 0.895 46 P CB -0.036 31.658 31.700 -0.011 0.000 0.792 47 K N -1.068 119.314 120.400 -0.030 0.000 2.281 47 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 47 K C 1.442 178.029 176.600 -0.022 0.000 1.046 47 K CA 0.951 57.239 56.287 0.002 0.000 0.938 47 K CB -0.426 32.114 32.500 0.066 0.000 0.737 47 K HN 0.135 nan 8.250 nan 0.000 0.458 48 L N -0.701 120.464 121.223 -0.096 0.000 2.959 48 L HA 0.184 4.524 4.340 -0.000 0.000 0.259 48 L C 1.133 177.939 176.870 -0.107 0.000 1.185 48 L CA -0.087 54.680 54.840 -0.123 0.000 0.998 48 L CB 0.325 42.224 42.059 -0.267 0.000 1.337 48 L HN 0.131 nan 8.230 nan 0.000 0.555 49 E N 1.064 121.215 120.200 -0.081 0.000 2.268 49 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 49 E C 0.922 177.494 176.600 -0.046 0.000 0.995 49 E CA 1.265 57.626 56.400 -0.066 0.000 0.836 49 E CB 0.318 29.989 29.700 -0.049 0.000 0.763 49 E HN 0.503 nan 8.360 nan 0.000 0.491 50 D N -0.247 120.132 120.400 -0.036 0.000 2.336 50 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 50 D C 0.007 176.293 176.300 -0.023 0.000 1.120 50 D CA 0.080 54.065 54.000 -0.024 0.000 0.839 50 D CB 0.192 40.982 40.800 -0.015 0.000 0.932 50 D HN -0.160 nan 8.370 nan 0.000 0.509 51 K N 0.562 120.942 120.400 -0.035 0.000 2.164 51 K HA 0.264 4.584 4.320 -0.000 0.000 0.258 51 K C -0.213 176.370 176.600 -0.029 0.000 0.951 51 K CA -0.686 55.583 56.287 -0.030 0.000 0.844 51 K CB 2.040 34.515 32.500 -0.042 0.000 1.099 51 K HN 0.039 nan 8.250 nan 0.000 0.435 52 S N 2.887 118.577 115.700 -0.017 0.000 2.546 52 S HA 0.056 4.525 4.470 -0.000 0.000 0.290 52 S C -1.529 173.061 174.600 -0.015 0.000 1.290 52 S CA -0.821 57.371 58.200 -0.013 0.000 1.069 52 S CB 0.362 63.559 63.200 -0.005 0.000 0.846 52 S HN 0.258 nan 8.310 nan 0.000 0.495 53 P HA -0.113 nan 4.420 nan 0.000 0.219 53 P C 0.603 177.904 177.300 0.002 0.000 1.144 53 P CA 1.069 64.165 63.100 -0.008 0.000 0.806 53 P CB 0.091 31.790 31.700 -0.002 0.000 0.771 54 D N -1.307 119.095 120.400 0.002 0.000 2.289 54 D HA -0.022 4.618 4.640 -0.000 0.000 0.207 54 D C 0.650 176.956 176.300 0.010 0.000 0.966 54 D CA 0.360 54.364 54.000 0.008 0.000 0.868 54 D CB -0.251 40.553 40.800 0.006 0.000 0.943 54 D HN 0.198 nan 8.370 nan 0.000 0.514 55 S N 0.065 115.768 115.700 0.005 0.000 2.584 55 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 55 S C -1.708 172.904 174.600 0.020 0.000 1.346 55 S CA -1.029 57.176 58.200 0.009 0.000 1.018 55 S CB 1.443 64.644 63.200 0.002 0.000 0.899 55 S HN -0.160 nan 8.310 nan 0.000 0.542 56 P HA -0.121 nan 4.420 nan 0.000 0.216 56 P C 1.070 178.409 177.300 0.064 0.000 1.150 56 P CA 1.368 64.496 63.100 0.047 0.000 0.843 56 P CB 0.023 31.753 31.700 0.051 0.000 0.787 57 E N -1.536 118.698 120.200 0.056 0.000 2.028 57 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 57 E C 2.069 178.614 176.600 -0.090 0.000 0.988 57 E CA 1.205 57.636 56.400 0.051 0.000 0.799 57 E CB -0.678 29.054 29.700 0.053 0.000 0.755 57 E HN 0.071 nan 8.360 nan 0.000 0.447 58 M N 0.078 119.633 119.600 -0.074 0.000 2.117 58 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 58 M C 2.360 178.691 176.300 0.051 0.000 1.065 58 M CA 1.143 56.412 55.300 -0.052 0.000 1.114 58 M CB -1.044 31.533 32.600 -0.038 0.000 1.361 58 M HN 0.300 nan 8.290 nan 0.000 0.408 59 C N 0.322 119.649 119.300 0.045 0.000 2.413 59 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 59 C C 2.450 177.485 174.990 0.075 0.000 1.236 59 C CA 1.329 60.384 59.018 0.060 0.000 1.735 59 C CB -1.221 26.546 27.740 0.045 0.000 2.031 59 C HN 0.583 nan 8.230 nan 0.000 0.474 60 D N -0.310 120.140 120.400 0.083 0.000 2.097 60 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 60 D C 1.848 178.219 176.300 0.119 0.000 0.989 60 D CA 1.127 55.198 54.000 0.118 0.000 0.827 60 D CB -0.310 40.619 40.800 0.214 0.000 0.966 60 D HN 0.416 nan 8.370 nan 0.000 0.456 61 F N 1.314 121.176 119.950 -0.147 0.000 2.027 61 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 61 F C 2.248 178.046 175.800 -0.003 0.000 1.129 61 F CA 2.302 60.193 58.000 -0.182 0.000 1.195 61 F CB -0.915 37.903 39.000 -0.303 0.000 0.960 61 F HN 0.033 nan 8.300 nan 0.000 0.485 62 A N 0.043 122.951 122.820 0.146 0.000 1.978 62 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 62 A C 2.342 179.948 177.584 0.037 0.000 1.170 62 A CA 1.892 53.999 52.037 0.117 0.000 0.636 62 A CB -1.578 17.507 19.000 0.141 0.000 0.810 62 A HN 0.590 nan 8.150 nan 0.000 0.448 63 A N -0.492 122.329 122.820 0.001 0.000 1.930 63 A HA 0.173 4.492 4.320 -0.000 0.000 0.217 63 A C 2.414 179.942 177.584 -0.093 0.000 1.175 63 A CA 1.721 53.747 52.037 -0.019 0.000 0.627 63 A CB -1.362 17.639 19.000 0.001 0.000 0.815 63 A HN 0.750 nan 8.150 nan 0.000 0.443 64 G N -1.003 107.674 108.800 -0.205 0.000 2.469 64 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 64 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 64 G C 1.367 175.999 174.900 -0.446 0.000 1.136 64 G CA 1.208 46.088 45.100 -0.367 0.000 0.759 64 G HN 0.499 nan 8.290 nan 0.000 0.562 65 F N 1.300 121.130 119.950 -0.199 0.000 2.293 65 F HA 0.203 4.730 4.527 0.000 0.000 0.297 65 F C 2.999 178.738 175.800 -0.103 0.000 1.089 65 F CA 0.469 58.367 58.000 -0.170 0.000 1.377 65 F CB -0.048 38.823 39.000 -0.215 0.000 1.051 65 F HN 0.224 nan 8.300 nan 0.000 0.511 66 A N 0.809 123.665 122.820 0.060 0.000 1.883 66 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 66 A C 2.178 179.762 177.584 0.000 0.000 1.186 66 A CA 1.805 53.858 52.037 0.028 0.000 0.624 66 A CB -1.073 17.936 19.000 0.015 0.000 0.822 66 A HN 0.390 nan 8.150 nan 0.000 0.444 67 I N -1.165 119.385 120.570 -0.034 0.000 2.202 67 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 67 I C 2.431 178.525 176.117 -0.039 0.000 1.091 67 I CA 1.123 62.397 61.300 -0.043 0.000 1.368 67 I CB -0.303 37.657 38.000 -0.067 0.000 1.058 67 I HN 0.360 nan 8.210 nan 0.000 0.410 68 L N 0.494 121.685 121.223 -0.053 0.000 1.989 68 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 68 L C 2.474 179.351 176.870 0.011 0.000 1.071 68 L CA 1.845 56.668 54.840 -0.028 0.000 0.749 68 L CB -0.503 41.547 42.059 -0.017 0.000 0.890 68 L HN -0.014 nan 8.230 nan 0.000 0.431 69 V N -0.043 119.893 119.914 0.035 0.000 2.332 69 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 69 V C 2.615 178.716 176.094 0.011 0.000 1.055 69 V CA 1.860 64.177 62.300 0.029 0.000 1.038 69 V CB -1.693 30.150 31.823 0.034 0.000 0.651 69 V HN 0.665 nan 8.190 nan 0.000 0.450 70 G N -1.104 107.699 108.800 0.005 0.000 2.469 70 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 70 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 70 G C 1.511 176.409 174.900 -0.004 0.000 1.150 70 G CA 1.069 46.169 45.100 -0.001 0.000 0.763 70 G HN 0.573 nan 8.290 nan 0.000 0.561 71 Q N -0.375 119.420 119.800 -0.007 0.000 2.096 71 Q HA 0.109 4.449 4.340 -0.000 0.000 0.197 71 Q C 2.675 178.673 176.000 -0.004 0.000 0.964 71 Q CA 0.593 56.391 55.803 -0.009 0.000 0.838 71 Q CB -0.139 28.589 28.738 -0.016 0.000 0.906 71 Q HN 0.509 nan 8.270 nan 0.000 0.444 72 I N 1.552 122.123 120.570 0.001 0.000 2.185 72 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 72 I C 1.633 177.751 176.117 0.003 0.000 1.088 72 I CA 1.261 62.563 61.300 0.004 0.000 1.347 72 I CB -0.300 37.706 38.000 0.010 0.000 1.041 72 I HN 0.188 nan 8.210 nan 0.000 0.415 73 D N 0.709 121.111 120.400 0.002 0.000 2.117 73 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 73 D C 1.801 178.100 176.300 -0.000 0.000 0.987 73 D CA 1.294 55.294 54.000 0.001 0.000 0.829 73 D CB -0.431 40.369 40.800 0.001 0.000 0.961 73 D HN 0.316 nan 8.370 nan 0.000 0.460 74 D N 0.355 120.754 120.400 -0.001 0.000 2.149 74 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 74 D C 1.974 178.273 176.300 -0.002 0.000 0.990 74 D CA 1.270 55.269 54.000 -0.002 0.000 0.839 74 D CB -0.285 40.512 40.800 -0.004 0.000 0.948 74 D HN 0.162 nan 8.370 nan 0.000 0.460 75 A N 0.417 123.236 122.820 -0.001 0.000 1.898 75 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 75 A C 2.369 179.954 177.584 0.000 0.000 1.181 75 A CA 0.699 52.735 52.037 -0.000 0.000 0.620 75 A CB -0.729 18.271 19.000 0.000 0.000 0.819 75 A HN 0.192 nan 8.150 nan 0.000 0.442 76 L N -0.587 120.637 121.223 0.001 0.000 2.042 76 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 76 L C 2.661 179.531 176.870 0.000 0.000 1.076 76 L CA 1.677 56.518 54.840 0.001 0.000 0.749 76 L CB -0.366 41.694 42.059 0.001 0.000 0.893 76 L HN 0.377 nan 8.230 nan 0.000 0.432 77 K N 0.046 120.446 120.400 -0.000 0.000 2.044 77 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 77 K C 2.091 178.691 176.600 -0.000 0.000 1.049 77 K CA 1.563 57.850 56.287 -0.000 0.000 0.927 77 K CB -0.261 32.239 32.500 -0.001 0.000 0.713 77 K HN 0.280 nan 8.250 nan 0.000 0.443 78 L N -0.071 121.152 121.223 -0.000 0.000 2.056 78 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 78 L C 2.554 179.424 176.870 0.000 0.000 1.078 78 L CA 1.139 55.979 54.840 -0.000 0.000 0.749 78 L CB -0.476 41.583 42.059 -0.001 0.000 0.901 78 L HN 0.203 nan 8.230 nan 0.000 0.433 79 A N 0.186 123.007 122.820 0.000 0.000 1.902 79 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 79 A C 2.053 179.637 177.584 0.001 0.000 1.181 79 A CA 1.755 53.792 52.037 0.001 0.000 0.623 79 A CB -0.572 18.429 19.000 0.001 0.000 0.818 79 A HN 0.430 nan 8.150 nan 0.000 0.443 80 N N 0.306 119.006 118.700 0.000 0.000 2.149 80 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 80 N C 1.253 176.763 175.510 0.000 0.000 1.019 80 N CA 1.457 54.507 53.050 0.000 0.000 0.857 80 N CB -0.392 38.095 38.487 0.000 0.000 0.997 80 N HN 0.672 nan 8.380 nan 0.000 0.426 81 E N -0.109 120.091 120.200 0.000 0.000 2.511 81 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 81 E C 0.803 177.403 176.600 0.000 0.000 1.066 81 E CA 0.132 56.532 56.400 -0.000 0.000 0.871 81 E CB -0.104 29.596 29.700 -0.000 0.000 0.863 81 E HN 0.366 nan 8.360 nan 0.000 0.520 82 G N 2.410 111.210 108.800 0.000 0.000 2.168 82 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 82 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 82 G C 0.103 175.003 174.900 0.000 0.000 0.997 82 G CA 0.210 45.310 45.100 0.000 0.000 0.708 82 G HN 0.225 nan 8.290 nan 0.000 0.520 83 K N 0.809 121.209 120.400 0.000 0.000 2.155 83 K HA 0.404 4.724 4.320 -0.000 0.000 0.240 83 K C 1.692 178.292 176.600 0.000 0.000 1.193 83 K CA -0.291 55.996 56.287 0.000 0.000 1.104 83 K CB 0.967 33.467 32.500 -0.000 0.000 1.558 83 K HN 0.141 nan 8.250 nan 0.000 0.313 84 V N 2.071 121.986 119.914 0.001 0.000 2.287 84 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 84 V C 2.139 178.234 176.094 0.001 0.000 1.053 84 V CA 1.717 64.017 62.300 0.001 0.000 1.027 84 V CB -0.274 31.550 31.823 0.001 0.000 0.646 84 V HN 0.635 nan 8.190 nan 0.000 0.447 85 K N -0.306 120.095 120.400 0.001 0.000 2.097 85 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 85 K C 2.120 178.720 176.600 0.000 0.000 1.049 85 K CA 1.589 57.876 56.287 0.001 0.000 0.933 85 K CB -0.170 32.330 32.500 0.000 0.000 0.717 85 K HN 0.602 nan 8.250 nan 0.000 0.442 86 E N 0.374 120.574 120.200 -0.000 0.000 2.107 86 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 86 E C 2.014 178.614 176.600 -0.001 0.000 0.982 86 E CA 0.832 57.232 56.400 -0.001 0.000 0.809 86 E CB -0.024 29.675 29.700 -0.001 0.000 0.756 86 E HN 0.286 nan 8.360 nan 0.000 0.459 87 A N 1.414 124.234 122.820 -0.000 0.000 1.930 87 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 87 A C 2.065 179.649 177.584 0.001 0.000 1.175 87 A CA 1.081 53.118 52.037 0.000 0.000 0.627 87 A CB -0.291 18.709 19.000 0.001 0.000 0.815 87 A HN 0.144 nan 8.150 nan 0.000 0.443 88 Q N -0.543 119.258 119.800 0.001 0.000 2.084 88 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 88 Q C 2.464 178.465 176.000 0.001 0.000 0.978 88 Q CA 1.317 57.121 55.803 0.002 0.000 0.844 88 Q CB -0.392 28.347 28.738 0.002 0.000 0.898 88 Q HN 0.677 nan 8.270 nan 0.000 0.426 89 A N 1.325 124.145 122.820 -0.000 0.000 1.883 89 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 89 A C 2.338 179.920 177.584 -0.003 0.000 1.186 89 A CA 1.781 53.817 52.037 -0.001 0.000 0.624 89 A CB -0.947 18.052 19.000 -0.002 0.000 0.822 89 A HN 0.416 nan 8.150 nan 0.000 0.444 90 A N -0.249 122.570 122.820 -0.003 0.000 1.908 90 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 90 A C 2.494 180.075 177.584 -0.004 0.000 1.181 90 A CA 2.338 54.373 52.037 -0.004 0.000 0.627 90 A CB -1.007 17.991 19.000 -0.003 0.000 0.818 90 A HN 1.145 nan 8.150 nan 0.000 0.445 91 A N -1.025 121.794 122.820 -0.002 0.000 1.969 91 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 91 A C 1.957 179.540 177.584 -0.001 0.000 1.169 91 A CA 1.511 53.548 52.037 -0.001 0.000 0.635 91 A CB -0.376 18.626 19.000 0.003 0.000 0.810 91 A HN 0.440 nan 8.150 nan 0.000 0.445 92 E N -0.047 120.153 120.200 -0.001 0.000 2.118 92 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 92 E C 2.084 178.680 176.600 -0.007 0.000 0.992 92 E CA 1.001 57.400 56.400 -0.002 0.000 0.804 92 E CB -0.192 29.507 29.700 -0.001 0.000 0.741 92 E HN 0.577 nan 8.360 nan 0.000 0.458 93 Q N 0.187 119.982 119.800 -0.009 0.000 2.167 93 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 93 Q C 2.516 178.503 176.000 -0.022 0.000 0.970 93 Q CA 0.417 56.211 55.803 -0.014 0.000 0.855 93 Q CB -0.320 28.409 28.738 -0.014 0.000 0.911 93 Q HN 0.381 nan 8.270 nan 0.000 0.438 94 L N 0.604 121.815 121.223 -0.020 0.000 2.064 94 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 94 L C 2.330 179.175 176.870 -0.041 0.000 1.077 94 L CA 1.595 56.418 54.840 -0.029 0.000 0.766 94 L CB -0.550 41.499 42.059 -0.017 0.000 0.890 94 L HN 0.220 nan 8.230 nan 0.000 0.435 95 K N -0.388 119.995 120.400 -0.029 0.000 2.103 95 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 95 K C 2.120 178.692 176.600 -0.048 0.000 1.048 95 K CA 1.959 58.228 56.287 -0.030 0.000 0.930 95 K CB -0.389 32.106 32.500 -0.008 0.000 0.716 95 K HN 0.556 nan 8.250 nan 0.000 0.444 96 T N -1.442 113.085 114.554 -0.044 0.000 2.788 96 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 96 T C 1.996 176.648 174.700 -0.080 0.000 1.044 96 T CA 1.842 63.912 62.100 -0.050 0.000 1.139 96 T CB -0.663 68.181 68.868 -0.039 0.000 0.867 96 T HN 0.063 nan 8.240 nan 0.000 0.454 97 T N 1.638 116.135 114.554 -0.096 0.000 2.737 97 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 97 T C 2.396 176.967 174.700 -0.215 0.000 1.038 97 T CA 1.371 63.388 62.100 -0.140 0.000 1.144 97 T CB -0.995 67.792 68.868 -0.134 0.000 0.866 97 T HN 0.589 nan 8.240 nan 0.000 0.434 98 C N 1.911 121.078 119.300 -0.222 0.000 2.385 98 C HA -0.151 4.308 4.460 -0.000 0.000 0.275 98 C C 2.627 177.329 174.990 -0.479 0.000 1.207 98 C CA 0.767 59.555 59.018 -0.384 0.000 1.760 98 C CB -1.677 25.930 27.740 -0.222 0.000 2.051 98 C HN 0.639 nan 8.230 nan 0.000 0.467 99 N N 1.222 119.804 118.700 -0.195 0.000 2.109 99 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 99 N C 2.050 177.515 175.510 -0.076 0.000 1.034 99 N CA 1.147 54.154 53.050 -0.071 0.000 0.846 99 N CB -0.344 38.133 38.487 -0.016 0.000 1.010 99 N HN 0.489 nan 8.380 nan 0.000 0.425 100 A N 0.720 123.482 122.820 -0.096 0.000 1.915 100 A HA -0.300 4.019 4.320 -0.000 0.000 0.220 100 A C 2.521 180.047 177.584 -0.097 0.000 1.198 100 A CA 1.783 53.767 52.037 -0.088 0.000 0.647 100 A CB -1.415 17.533 19.000 -0.088 0.000 0.825 100 A HN 0.605 nan 8.150 nan 0.000 0.456 101 C N -1.303 117.919 119.300 -0.130 0.000 2.457 101 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 101 C C 2.513 177.549 174.990 0.076 0.000 1.309 101 C CA 1.198 60.191 59.018 -0.043 0.000 1.735 101 C CB -1.632 26.019 27.740 -0.149 0.000 1.992 101 C HN 0.742 nan 8.230 nan 0.000 0.493 102 H N -0.540 118.542 119.070 0.020 0.000 2.353 102 H HA -0.150 4.406 4.556 0.000 0.000 0.300 102 H C 2.444 177.767 175.328 -0.007 0.000 1.090 102 H CA 1.601 57.672 56.048 0.038 0.000 1.327 102 H CB 0.045 29.824 29.762 0.029 0.000 1.383 102 H HN 0.436 nan 8.280 nan 0.000 0.508 103 Q N 1.147 120.991 119.800 0.074 0.000 2.077 103 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 103 Q C 2.157 178.093 176.000 -0.107 0.000 0.989 103 Q CA 1.470 57.264 55.803 -0.016 0.000 0.853 103 Q CB -0.196 28.518 28.738 -0.040 0.000 0.907 103 Q HN 0.440 nan 8.270 nan 0.000 0.418 104 K N -0.967 119.280 120.400 -0.254 0.000 2.025 104 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 104 K C 1.439 177.744 176.600 -0.491 0.000 1.049 104 K CA 1.364 57.288 56.287 -0.604 0.000 0.933 104 K CB 0.029 31.750 32.500 -1.298 0.000 0.714 104 K HN 0.272 nan 8.250 nan 0.000 0.438 105 Y N -1.257 119.105 120.300 0.103 0.000 2.499 105 Y HA 0.243 4.793 4.550 -0.000 0.000 0.253 105 Y C 0.892 176.851 175.900 0.098 0.000 1.105 105 Y CA -0.875 57.283 58.100 0.096 0.000 1.240 105 Y CB 0.727 39.279 38.460 0.154 0.000 1.289 105 Y HN -0.149 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.634 120.500 0.224 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.185 56.100 0.142 0.000 0.921 106 R CB 0.000 30.348 30.300 0.080 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535