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 2bc5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMWD FRHGFDILVG 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 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N 0.003 120.400 120.400 -0.006 0.000 2.383 2 D HA 0.394 5.034 4.640 0.001 0.000 0.248 2 D C 1.135 177.442 176.300 0.012 0.000 1.170 2 D CA -0.511 53.489 54.000 0.000 0.000 0.977 2 D CB 0.388 41.190 40.800 0.003 0.000 1.120 2 D HN 0.488 nan 8.370 nan 0.000 0.481 3 L N -0.013 121.227 121.223 0.029 0.000 1.997 3 L HA -0.207 4.134 4.340 0.001 0.000 0.216 3 L C 2.046 178.961 176.870 0.074 0.000 1.074 3 L CA 1.948 56.829 54.840 0.068 0.000 0.763 3 L CB -0.894 41.231 42.059 0.111 0.000 0.890 3 L HN 0.503 nan 8.230 nan 0.000 0.434 4 E N -0.492 119.742 120.200 0.056 0.000 2.070 4 E HA -0.291 4.060 4.350 0.001 0.000 0.197 4 E C 1.963 178.588 176.600 0.041 0.000 1.004 4 E CA 1.632 58.060 56.400 0.048 0.000 0.805 4 E CB -0.409 29.308 29.700 0.029 0.000 0.744 4 E HN 0.608 nan 8.360 nan 0.000 0.451 5 D N 0.659 121.076 120.400 0.029 0.000 2.092 5 D HA -0.164 4.477 4.640 0.001 0.000 0.193 5 D C 1.578 177.895 176.300 0.028 0.000 0.994 5 D CA 0.925 54.938 54.000 0.021 0.000 0.828 5 D CB -0.156 40.651 40.800 0.011 0.000 0.963 5 D HN 0.090 nan 8.370 nan 0.000 0.450 6 N N 0.086 118.804 118.700 0.029 0.000 2.104 6 N HA -0.157 4.584 4.740 0.001 0.000 0.190 6 N C 1.967 177.516 175.510 0.065 0.000 1.024 6 N CA 0.913 53.982 53.050 0.032 0.000 0.853 6 N CB -0.354 38.139 38.487 0.010 0.000 1.008 6 N HN 0.307 nan 8.380 nan 0.000 0.424 7 M N 1.269 120.924 119.600 0.092 0.000 2.080 7 M HA -0.088 4.393 4.480 0.001 0.000 0.260 7 M C 1.845 178.194 176.300 0.082 0.000 1.068 7 M CA 1.233 56.604 55.300 0.119 0.000 1.109 7 M CB -1.034 31.646 32.600 0.132 0.000 1.342 7 M HN 0.079 nan 8.290 nan 0.000 0.405 8 E N -0.206 120.028 120.200 0.056 0.000 2.118 8 E HA -0.130 4.220 4.350 0.001 0.000 0.195 8 E C 2.028 178.651 176.600 0.038 0.000 0.992 8 E CA 1.579 58.004 56.400 0.040 0.000 0.804 8 E CB -0.478 29.238 29.700 0.028 0.000 0.741 8 E HN 0.486 nan 8.360 nan 0.000 0.458 9 T N 1.737 116.313 114.554 0.037 0.000 2.746 9 T HA -0.085 4.266 4.350 0.001 0.000 0.267 9 T C 2.136 176.858 174.700 0.037 0.000 1.039 9 T CA 0.741 62.860 62.100 0.030 0.000 1.142 9 T CB -0.192 68.690 68.868 0.024 0.000 0.866 9 T HN 0.086 nan 8.240 nan 0.000 0.444 10 L N 0.939 122.194 121.223 0.053 0.000 2.017 10 L HA -0.127 4.213 4.340 0.001 0.000 0.208 10 L C 2.651 179.552 176.870 0.053 0.000 1.073 10 L CA 1.339 56.215 54.840 0.059 0.000 0.745 10 L CB -0.566 41.546 42.059 0.088 0.000 0.894 10 L HN 0.255 nan 8.230 nan 0.000 0.432 11 N N 0.035 118.771 118.700 0.060 0.000 2.069 11 N HA -0.223 4.518 4.740 0.001 0.000 0.191 11 N C 1.512 177.044 175.510 0.036 0.000 1.031 11 N CA 1.701 54.782 53.050 0.052 0.000 0.852 11 N CB -0.048 38.470 38.487 0.052 0.000 1.018 11 N HN 0.195 nan 8.380 nan 0.000 0.423 12 D N -0.276 120.142 120.400 0.031 0.000 2.104 12 D HA -0.114 4.527 4.640 0.001 0.000 0.194 12 D C 1.415 177.727 176.300 0.020 0.000 0.994 12 D CA 1.107 55.121 54.000 0.023 0.000 0.830 12 D CB -0.624 40.188 40.800 0.019 0.000 0.959 12 D HN 0.396 nan 8.370 nan 0.000 0.452 13 N N 0.031 118.744 118.700 0.021 0.000 2.331 13 N HA -0.074 4.666 4.740 0.001 0.000 0.180 13 N C 1.577 177.098 175.510 0.017 0.000 1.019 13 N CA 0.087 53.148 53.050 0.018 0.000 0.881 13 N CB -0.080 38.417 38.487 0.017 0.000 0.972 13 N HN 0.030 nan 8.380 nan 0.000 0.435 14 L N 1.488 122.724 121.223 0.021 0.000 2.046 14 L HA -0.100 4.240 4.340 0.001 0.000 0.208 14 L C 2.038 178.917 176.870 0.016 0.000 1.077 14 L CA 1.726 56.578 54.840 0.019 0.000 0.747 14 L CB -0.497 41.577 42.059 0.025 0.000 0.896 14 L HN 0.075 nan 8.230 nan 0.000 0.432 15 K N -1.333 119.077 120.400 0.017 0.000 2.148 15 K HA -0.106 4.215 4.320 0.001 0.000 0.204 15 K C 1.794 178.401 176.600 0.011 0.000 1.050 15 K CA 1.476 57.772 56.287 0.014 0.000 0.942 15 K CB -0.031 32.478 32.500 0.015 0.000 0.724 15 K HN 0.247 nan 8.250 nan 0.000 0.446 16 V N 1.616 121.537 119.914 0.011 0.000 2.343 16 V HA -0.246 3.875 4.120 0.001 0.000 0.247 16 V C 2.278 178.377 176.094 0.008 0.000 1.051 16 V CA 1.730 64.036 62.300 0.009 0.000 1.036 16 V CB -0.368 31.460 31.823 0.009 0.000 0.654 16 V HN 0.328 nan 8.190 nan 0.000 0.451 17 I N -0.077 120.498 120.570 0.008 0.000 2.226 17 I HA -0.270 3.900 4.170 0.001 0.000 0.245 17 I C 2.550 178.670 176.117 0.006 0.000 1.100 17 I CA 1.737 63.041 61.300 0.007 0.000 1.374 17 I CB -0.367 37.637 38.000 0.007 0.000 1.057 17 I HN 0.342 nan 8.210 nan 0.000 0.413 18 E N 0.632 120.836 120.200 0.007 0.000 2.204 18 E HA -0.186 4.164 4.350 0.001 0.000 0.194 18 E C 2.024 178.628 176.600 0.006 0.000 0.989 18 E CA 0.967 57.371 56.400 0.006 0.000 0.824 18 E CB 0.154 29.859 29.700 0.008 0.000 0.756 18 E HN 0.347 nan 8.360 nan 0.000 0.477 19 K N 0.069 120.473 120.400 0.006 0.000 2.314 19 K HA 0.174 4.494 4.320 0.001 0.000 0.198 19 K C 0.508 177.111 176.600 0.005 0.000 1.045 19 K CA 0.174 56.465 56.287 0.005 0.000 0.988 19 K CB 0.360 32.863 32.500 0.006 0.000 0.783 19 K HN 0.024 nan 8.250 nan 0.000 0.484 20 A N 2.572 125.395 122.820 0.005 0.000 2.616 20 A HA -0.136 4.184 4.320 0.001 0.000 0.234 20 A C 0.269 177.855 177.584 0.003 0.000 1.024 20 A CA 0.755 52.794 52.037 0.004 0.000 0.758 20 A CB 0.076 19.078 19.000 0.004 0.000 0.939 20 A HN 0.301 nan 8.150 nan 0.000 0.510 21 D N 0.415 120.817 120.400 0.003 0.000 2.454 21 D HA 0.093 4.733 4.640 0.001 0.000 0.214 21 D C 0.151 176.452 176.300 0.002 0.000 1.088 21 D CA 0.714 54.715 54.000 0.003 0.000 0.855 21 D CB -0.005 40.796 40.800 0.002 0.000 1.025 21 D HN 0.764 nan 8.370 nan 0.000 0.502 22 N N -0.712 117.989 118.700 0.002 0.000 2.774 22 N HA 0.455 5.196 4.740 0.001 0.000 0.264 22 N C 0.517 176.028 175.510 0.002 0.000 1.415 22 N CA -0.462 52.589 53.050 0.002 0.000 0.815 22 N CB 1.101 39.589 38.487 0.002 0.000 1.514 22 N HN -0.203 nan 8.380 nan 0.000 0.523 23 A N 0.121 122.942 122.820 0.002 0.000 1.877 23 A HA 0.069 4.390 4.320 0.001 0.000 0.216 23 A C 2.152 179.737 177.584 0.002 0.000 1.186 23 A CA 2.329 54.367 52.037 0.002 0.000 0.620 23 A CB -1.679 17.322 19.000 0.001 0.000 0.822 23 A HN 0.911 nan 8.150 nan 0.000 0.443 24 A N -0.420 122.400 122.820 0.002 0.000 1.892 24 A HA -0.302 4.018 4.320 0.001 0.000 0.218 24 A C 2.122 179.707 177.584 0.002 0.000 1.188 24 A CA 1.990 54.028 52.037 0.002 0.000 0.631 24 A CB -0.743 18.258 19.000 0.001 0.000 0.822 24 A HN 0.697 nan 8.150 nan 0.000 0.447 25 Q N -0.647 119.155 119.800 0.002 0.000 2.084 25 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 25 Q C 2.151 178.153 176.000 0.003 0.000 0.978 25 Q CA 1.675 57.480 55.803 0.003 0.000 0.844 25 Q CB -0.467 28.273 28.738 0.003 0.000 0.898 25 Q HN 0.498 nan 8.270 nan 0.000 0.426 26 V N 1.427 121.343 119.914 0.003 0.000 2.295 26 V HA -0.281 3.840 4.120 0.001 0.000 0.246 26 V C 2.125 178.221 176.094 0.003 0.000 1.049 26 V CA 1.882 64.184 62.300 0.003 0.000 1.024 26 V CB -0.488 31.336 31.823 0.003 0.000 0.648 26 V HN 0.300 nan 8.190 nan 0.000 0.447 27 K N -0.141 120.260 120.400 0.002 0.000 2.026 27 K HA -0.199 4.122 4.320 0.001 0.000 0.208 27 K C 1.922 178.523 176.600 0.002 0.000 1.048 27 K CA 1.809 58.097 56.287 0.002 0.000 0.929 27 K CB -0.355 32.146 32.500 0.001 0.000 0.713 27 K HN 0.500 nan 8.250 nan 0.000 0.439 28 D N 0.641 121.043 120.400 0.003 0.000 2.117 28 D HA -0.140 4.500 4.640 0.001 0.000 0.197 28 D C 1.842 178.144 176.300 0.004 0.000 0.987 28 D CA 1.301 55.303 54.000 0.003 0.000 0.829 28 D CB -0.280 40.521 40.800 0.003 0.000 0.961 28 D HN 0.200 nan 8.370 nan 0.000 0.460 29 A N 0.871 123.694 122.820 0.005 0.000 1.877 29 A HA -0.119 4.201 4.320 0.001 0.000 0.216 29 A C 2.412 180.000 177.584 0.008 0.000 1.186 29 A CA 0.938 52.979 52.037 0.007 0.000 0.620 29 A CB -0.835 18.169 19.000 0.007 0.000 0.822 29 A HN 0.187 nan 8.150 nan 0.000 0.443 30 L N -0.805 120.422 121.223 0.006 0.000 2.046 30 L HA -0.164 4.177 4.340 0.001 0.000 0.208 30 L C 2.816 179.689 176.870 0.005 0.000 1.077 30 L CA 1.761 56.605 54.840 0.006 0.000 0.747 30 L CB -0.903 41.158 42.059 0.004 0.000 0.896 30 L HN 0.355 nan 8.230 nan 0.000 0.432 31 T N -0.388 114.168 114.554 0.004 0.000 2.684 31 T HA -0.212 4.138 4.350 0.001 0.000 0.267 31 T C 1.890 176.592 174.700 0.002 0.000 1.036 31 T CA 1.357 63.459 62.100 0.002 0.000 1.148 31 T CB -0.106 68.763 68.868 0.001 0.000 0.863 31 T HN 0.286 nan 8.240 nan 0.000 0.436 32 K N 0.503 120.905 120.400 0.004 0.000 2.148 32 K HA 0.083 4.403 4.320 0.001 0.000 0.204 32 K C 2.352 178.957 176.600 0.008 0.000 1.050 32 K CA 1.042 57.332 56.287 0.004 0.000 0.942 32 K CB -0.181 32.323 32.500 0.006 0.000 0.724 32 K HN 0.361 nan 8.250 nan 0.000 0.446 33 M N -0.040 119.567 119.600 0.012 0.000 2.175 33 M HA -0.130 4.350 4.480 0.001 0.000 0.264 33 M C 2.364 178.675 176.300 0.018 0.000 1.063 33 M CA 1.328 56.640 55.300 0.020 0.000 1.119 33 M CB -0.203 32.410 32.600 0.022 0.000 1.377 33 M HN 0.091 nan 8.290 nan 0.000 0.415 34 R N 0.677 121.183 120.500 0.010 0.000 2.080 34 R HA -0.166 4.175 4.340 0.001 0.000 0.236 34 R C 2.191 178.487 176.300 -0.006 0.000 1.137 34 R CA 1.991 58.095 56.100 0.005 0.000 0.943 34 R CB -0.340 29.961 30.300 0.001 0.000 0.846 34 R HN 0.352 nan 8.270 nan 0.000 0.431 35 A N 0.422 123.236 122.820 -0.010 0.000 1.902 35 A HA -0.110 4.211 4.320 0.001 0.000 0.217 35 A C 2.335 179.899 177.584 -0.034 0.000 1.181 35 A CA 1.750 53.773 52.037 -0.022 0.000 0.623 35 A CB -0.795 18.196 19.000 -0.016 0.000 0.818 35 A HN 0.570 nan 8.150 nan 0.000 0.443 36 A N -0.241 122.568 122.820 -0.019 0.000 1.930 36 A HA 0.207 4.527 4.320 0.001 0.000 0.217 36 A C 2.493 180.048 177.584 -0.048 0.000 1.175 36 A CA 1.952 53.976 52.037 -0.021 0.000 0.627 36 A CB -0.949 18.058 19.000 0.011 0.000 0.815 36 A HN 1.000 nan 8.150 nan 0.000 0.443 37 A N -0.128 122.683 122.820 -0.015 0.000 1.877 37 A HA -0.039 4.282 4.320 0.001 0.000 0.216 37 A C 2.149 179.606 177.584 -0.212 0.000 1.186 37 A CA 1.507 53.545 52.037 0.002 0.000 0.620 37 A CB -0.653 18.415 19.000 0.114 0.000 0.822 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 L N -0.743 120.398 121.223 -0.135 0.000 2.131 38 L HA -0.181 4.160 4.340 0.001 0.000 0.210 38 L C 2.310 179.047 176.870 -0.222 0.000 1.092 38 L CA 1.639 56.380 54.840 -0.165 0.000 0.759 38 L CB -0.483 41.527 42.059 -0.081 0.000 0.903 38 L HN 0.421 nan 8.230 nan 0.000 0.435 39 D N -0.078 120.209 120.400 -0.187 0.000 2.123 39 D HA -0.128 4.512 4.640 0.001 0.000 0.200 39 D C 2.200 178.350 176.300 -0.249 0.000 0.976 39 D CA 1.190 55.090 54.000 -0.166 0.000 0.831 39 D CB 0.150 40.889 40.800 -0.101 0.000 0.974 39 D HN 0.216 nan 8.370 nan 0.000 0.469 40 A N 0.243 122.845 122.820 -0.363 0.000 1.972 40 A HA -0.221 4.100 4.320 0.001 0.000 0.219 40 A C 2.118 179.207 177.584 -0.826 0.000 1.169 40 A CA 1.653 53.401 52.037 -0.482 0.000 0.635 40 A CB -0.824 17.897 19.000 -0.466 0.000 0.810 40 A HN 0.393 nan 8.150 nan 0.000 0.446 41 Q N -0.418 118.685 119.800 -1.162 0.000 2.297 41 Q HA -0.181 4.160 4.340 0.001 0.000 0.208 41 Q C 1.360 177.158 176.000 -0.337 0.000 0.981 41 Q CA 1.736 56.970 55.803 -0.948 0.000 0.876 41 Q CB -0.064 28.332 28.738 -0.570 0.000 0.921 41 Q HN 0.644 nan 8.270 nan 0.000 0.446 42 K N -0.509 119.747 120.400 -0.240 0.000 2.404 42 K HA 0.211 4.532 4.320 0.001 0.000 0.194 42 K C 0.137 176.705 176.600 -0.054 0.000 1.023 42 K CA 0.169 56.385 56.287 -0.117 0.000 1.094 42 K CB 0.639 33.076 32.500 -0.105 0.000 0.841 42 K HN 0.165 nan 8.250 nan 0.000 0.523 43 A N 0.616 123.429 122.820 -0.012 0.000 2.296 43 A HA 0.309 4.629 4.320 0.001 0.000 0.264 43 A C -0.180 177.442 177.584 0.063 0.000 1.097 43 A CA -0.068 51.992 52.037 0.038 0.000 0.811 43 A CB 0.502 19.540 19.000 0.064 0.000 1.072 43 A HN 0.086 nan 8.150 nan 0.000 0.495 44 T N 3.479 118.007 114.554 -0.044 0.000 2.893 44 T HA 0.494 4.845 4.350 0.001 0.000 0.324 44 T C -2.492 172.087 174.700 -0.202 0.000 1.082 44 T CA -0.711 61.292 62.100 -0.162 0.000 0.983 44 T CB 0.891 69.685 68.868 -0.124 0.000 1.005 44 T HN 0.614 nan 8.240 nan 0.000 0.475 45 P HA 0.205 nan 4.420 nan 0.000 0.270 45 P C -2.239 174.957 177.300 -0.174 0.000 1.223 45 P CA -1.309 61.630 63.100 -0.269 0.000 0.785 45 P CB 0.732 32.151 31.700 -0.469 0.000 0.923 46 P HA -0.176 nan 4.420 nan 0.000 0.215 46 P C 1.255 178.528 177.300 -0.046 0.000 1.163 46 P CA 2.126 65.197 63.100 -0.049 0.000 0.894 46 P CB -0.156 31.533 31.700 -0.018 0.000 0.791 47 K N -1.003 119.380 120.400 -0.029 0.000 2.515 47 K HA -0.009 4.311 4.320 0.001 0.000 0.196 47 K C 1.231 177.822 176.600 -0.014 0.000 1.038 47 K CA 0.729 57.018 56.287 0.002 0.000 0.967 47 K CB -0.283 32.253 32.500 0.061 0.000 0.780 47 K HN 0.275 nan 8.250 nan 0.000 0.483 48 L N -0.609 120.562 121.223 -0.087 0.000 3.016 48 L HA 0.121 4.461 4.340 0.001 0.000 0.267 48 L C 1.242 178.050 176.870 -0.104 0.000 1.182 48 L CA -0.071 54.704 54.840 -0.109 0.000 0.997 48 L CB 0.252 42.170 42.059 -0.235 0.000 1.354 48 L HN 0.057 nan 8.230 nan 0.000 0.569 49 E N 0.945 121.094 120.200 -0.086 0.000 2.187 49 E HA -0.237 4.114 4.350 0.001 0.000 0.199 49 E C 0.582 177.152 176.600 -0.051 0.000 1.004 49 E CA 1.458 57.817 56.400 -0.069 0.000 0.813 49 E CB 0.098 29.768 29.700 -0.050 0.000 0.736 49 E HN 0.458 nan 8.360 nan 0.000 0.468 50 D N 0.073 120.450 120.400 -0.038 0.000 2.339 50 D HA 0.030 4.671 4.640 0.001 0.000 0.217 50 D C 0.101 176.387 176.300 -0.024 0.000 1.050 50 D CA 0.435 54.420 54.000 -0.026 0.000 0.856 50 D CB 0.277 41.068 40.800 -0.015 0.000 0.922 50 D HN 0.008 nan 8.370 nan 0.000 0.518 51 K N 0.533 120.912 120.400 -0.036 0.000 2.098 51 K HA 0.287 4.608 4.320 0.001 0.000 0.261 51 K C 0.301 176.878 176.600 -0.039 0.000 0.987 51 K CA -0.476 55.794 56.287 -0.030 0.000 0.916 51 K CB 1.882 34.361 32.500 -0.034 0.000 1.039 51 K HN -0.135 nan 8.250 nan 0.000 0.455 52 S N 1.372 117.058 115.700 -0.023 0.000 2.576 52 S HA 0.109 4.580 4.470 0.001 0.000 0.276 52 S C -1.662 172.907 174.600 -0.052 0.000 1.339 52 S CA -1.137 57.049 58.200 -0.023 0.000 1.039 52 S CB 0.525 63.727 63.200 0.003 0.000 0.902 52 S HN 0.240 nan 8.310 nan 0.000 0.516 53 P HA -0.097 nan 4.420 nan 0.000 0.217 53 P C 0.414 177.604 177.300 -0.185 0.000 1.148 53 P CA 1.154 64.177 63.100 -0.128 0.000 0.828 53 P CB -0.012 31.631 31.700 -0.095 0.000 0.783 54 D N -1.637 118.731 120.400 -0.053 0.000 2.388 54 D HA 0.009 4.650 4.640 0.001 0.000 0.221 54 D C 0.020 176.415 176.300 0.159 0.000 1.133 54 D CA -0.161 53.882 54.000 0.072 0.000 0.831 54 D CB -0.725 40.209 40.800 0.222 0.000 0.962 54 D HN 0.080 nan 8.370 nan 0.000 0.502 55 S N -0.129 115.603 115.700 0.054 0.000 2.584 55 S HA 0.200 4.670 4.470 0.001 0.000 0.270 55 S C -1.571 173.131 174.600 0.170 0.000 1.346 55 S CA -0.798 57.459 58.200 0.094 0.000 1.018 55 S CB 1.442 64.665 63.200 0.039 0.000 0.899 55 S HN -0.182 nan 8.310 nan 0.000 0.542 56 P HA -0.104 nan 4.420 nan 0.000 0.216 56 P C 1.329 178.754 177.300 0.209 0.000 1.150 56 P CA 1.201 64.428 63.100 0.212 0.000 0.837 56 P CB 0.036 31.822 31.700 0.142 0.000 0.786 57 E N -1.053 119.242 120.200 0.157 0.000 2.077 57 E HA -0.146 4.204 4.350 0.001 0.000 0.193 57 E C 1.938 178.561 176.600 0.039 0.000 0.989 57 E CA 1.119 57.617 56.400 0.164 0.000 0.800 57 E CB -0.548 29.250 29.700 0.164 0.000 0.746 57 E HN 0.203 nan 8.360 nan 0.000 0.452 58 M N -0.456 119.131 119.600 -0.022 0.000 2.086 58 M HA -0.152 4.329 4.480 0.001 0.000 0.261 58 M C 2.001 178.274 176.300 -0.045 0.000 1.067 58 M CA 1.438 56.672 55.300 -0.110 0.000 1.116 58 M CB -1.207 31.248 32.600 -0.241 0.000 1.348 58 M HN 0.246 nan 8.290 nan 0.000 0.407 59 W N 0.902 122.256 121.300 0.091 0.000 2.363 59 W HA -0.249 4.410 4.660 -0.001 0.000 0.296 59 W C 2.176 178.774 176.519 0.132 0.000 1.212 59 W CA 1.166 58.572 57.345 0.101 0.000 1.260 59 W CB -0.404 29.098 29.460 0.070 0.000 1.131 59 W HN 0.334 nan 8.180 nan 0.000 0.530 60 D N -0.537 120.068 120.400 0.342 0.000 2.117 60 D HA -0.248 4.393 4.640 0.001 0.000 0.198 60 D C 1.860 178.321 176.300 0.269 0.000 0.982 60 D CA 1.229 55.409 54.000 0.299 0.000 0.828 60 D CB -0.486 40.501 40.800 0.311 0.000 0.967 60 D HN 0.051 nan 8.370 nan 0.000 0.464 61 F N 1.437 121.332 119.950 -0.092 0.000 2.095 61 F HA -0.068 4.460 4.527 0.000 0.000 0.298 61 F C 2.261 178.099 175.800 0.064 0.000 1.104 61 F CA 1.557 59.422 58.000 -0.224 0.000 1.232 61 F CB -0.248 38.512 39.000 -0.400 0.000 0.987 61 F HN -0.136 nan 8.300 nan 0.000 0.475 62 R N -0.959 119.616 120.500 0.125 0.000 2.120 62 R HA -0.205 4.136 4.340 0.001 0.000 0.234 62 R C 2.486 178.884 176.300 0.164 0.000 1.123 62 R CA 1.326 57.495 56.100 0.114 0.000 0.975 62 R CB -0.996 29.367 30.300 0.107 0.000 0.866 62 R HN 0.500 nan 8.270 nan 0.000 0.446 63 H N 0.287 119.440 119.070 0.138 0.000 2.353 63 H HA -0.089 4.468 4.556 0.001 0.000 0.300 63 H C 1.904 177.228 175.328 -0.006 0.000 1.090 63 H CA 1.786 57.896 56.048 0.103 0.000 1.327 63 H CB -0.081 29.755 29.762 0.122 0.000 1.383 63 H HN 0.280 nan 8.280 nan 0.000 0.508 64 G N -0.018 108.705 108.800 -0.127 0.000 2.469 64 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 64 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 64 G C 1.552 176.172 174.900 -0.467 0.000 1.150 64 G CA 0.839 45.741 45.100 -0.331 0.000 0.763 64 G HN 0.405 nan 8.290 nan 0.000 0.561 65 F N 1.153 120.946 119.950 -0.262 0.000 2.325 65 F HA 0.033 4.562 4.527 0.002 0.000 0.299 65 F C 2.472 178.164 175.800 -0.179 0.000 1.090 65 F CA 0.973 58.838 58.000 -0.225 0.000 1.392 65 F CB 0.081 38.928 39.000 -0.255 0.000 1.053 65 F HN 0.060 nan 8.300 nan 0.000 0.521 66 D N 0.553 120.922 120.400 -0.051 0.000 2.097 66 D HA -0.167 4.474 4.640 0.001 0.000 0.195 66 D C 2.455 178.676 176.300 -0.131 0.000 0.989 66 D CA 1.229 55.183 54.000 -0.078 0.000 0.827 66 D CB -0.194 40.540 40.800 -0.110 0.000 0.966 66 D HN 0.138 nan 8.370 nan 0.000 0.456 67 I N 0.941 121.361 120.570 -0.250 0.000 2.127 67 I HA -0.216 3.954 4.170 0.001 0.000 0.241 67 I C 2.598 178.646 176.117 -0.116 0.000 1.075 67 I CA 0.661 61.845 61.300 -0.193 0.000 1.334 67 I CB -1.090 36.772 38.000 -0.231 0.000 1.040 67 I HN 0.043 nan 8.210 nan 0.000 0.405 68 L N 0.668 121.817 121.223 -0.123 0.000 2.042 68 L HA -0.168 4.173 4.340 0.001 0.000 0.210 68 L C 2.486 179.341 176.870 -0.024 0.000 1.076 68 L CA 1.664 56.459 54.840 -0.074 0.000 0.749 68 L CB -0.569 41.443 42.059 -0.079 0.000 0.893 68 L HN -0.025 nan 8.230 nan 0.000 0.432 69 V N -0.164 119.748 119.914 -0.003 0.000 2.427 69 V HA -0.182 3.938 4.120 0.001 0.000 0.248 69 V C 2.575 178.663 176.094 -0.009 0.000 1.051 69 V CA 1.628 63.932 62.300 0.006 0.000 1.048 69 V CB -1.495 30.338 31.823 0.016 0.000 0.666 69 V HN 0.637 nan 8.190 nan 0.000 0.456 70 G N -0.895 107.891 108.800 -0.022 0.000 2.421 70 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 70 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 70 G C 1.486 176.375 174.900 -0.018 0.000 1.171 70 G CA 0.783 45.870 45.100 -0.020 0.000 0.775 70 G HN 0.534 nan 8.290 nan 0.000 0.543 71 Q N -0.196 119.589 119.800 -0.025 0.000 2.084 71 Q HA -0.012 4.328 4.340 0.001 0.000 0.202 71 Q C 2.613 178.605 176.000 -0.013 0.000 0.978 71 Q CA 1.057 56.847 55.803 -0.021 0.000 0.844 71 Q CB -0.218 28.503 28.738 -0.029 0.000 0.898 71 Q HN 0.523 nan 8.270 nan 0.000 0.426 72 I N 0.970 121.535 120.570 -0.010 0.000 2.226 72 I HA -0.268 3.902 4.170 0.001 0.000 0.245 72 I C 1.497 177.612 176.117 -0.003 0.000 1.100 72 I CA 0.993 62.291 61.300 -0.003 0.000 1.374 72 I CB -0.268 37.733 38.000 0.003 0.000 1.057 72 I HN 0.167 nan 8.210 nan 0.000 0.413 73 D N 0.516 120.914 120.400 -0.004 0.000 2.144 73 D HA -0.201 4.440 4.640 0.001 0.000 0.200 73 D C 1.735 178.033 176.300 -0.003 0.000 0.978 73 D CA 1.290 55.288 54.000 -0.003 0.000 0.833 73 D CB -0.316 40.482 40.800 -0.003 0.000 0.961 73 D HN 0.319 nan 8.370 nan 0.000 0.470 74 D N -0.015 120.382 120.400 -0.005 0.000 2.144 74 D HA -0.057 4.584 4.640 0.001 0.000 0.200 74 D C 1.955 178.253 176.300 -0.003 0.000 0.978 74 D CA 1.342 55.339 54.000 -0.004 0.000 0.833 74 D CB 0.067 40.864 40.800 -0.006 0.000 0.961 74 D HN 0.092 nan 8.370 nan 0.000 0.470 75 A N 0.180 122.998 122.820 -0.003 0.000 1.898 75 A HA -0.098 4.223 4.320 0.001 0.000 0.216 75 A C 2.056 179.639 177.584 -0.001 0.000 1.181 75 A CA 0.733 52.769 52.037 -0.002 0.000 0.620 75 A CB -0.625 18.374 19.000 -0.002 0.000 0.819 75 A HN 0.278 nan 8.150 nan 0.000 0.442 76 L N 0.251 121.474 121.223 -0.001 0.000 2.042 76 L HA -0.201 4.139 4.340 0.001 0.000 0.210 76 L C 2.454 179.323 176.870 -0.000 0.000 1.076 76 L CA 2.502 57.342 54.840 -0.000 0.000 0.749 76 L CB -1.201 40.858 42.059 -0.000 0.000 0.893 76 L HN 0.643 nan 8.230 nan 0.000 0.432 77 K N -0.040 120.359 120.400 -0.001 0.000 2.032 77 K HA -0.198 4.122 4.320 0.001 0.000 0.209 77 K C 2.241 178.840 176.600 -0.001 0.000 1.048 77 K CA 1.418 57.705 56.287 -0.001 0.000 0.927 77 K CB -0.173 32.326 32.500 -0.001 0.000 0.712 77 K HN 0.232 nan 8.250 nan 0.000 0.441 78 L N 0.636 121.859 121.223 -0.001 0.000 2.046 78 L HA -0.169 4.171 4.340 0.001 0.000 0.208 78 L C 2.753 179.623 176.870 -0.000 0.000 1.077 78 L CA 1.286 56.126 54.840 -0.001 0.000 0.747 78 L CB -0.604 41.454 42.059 -0.001 0.000 0.896 78 L HN 0.377 nan 8.230 nan 0.000 0.432 79 A N 0.274 123.094 122.820 -0.000 0.000 1.902 79 A HA -0.238 4.083 4.320 0.001 0.000 0.217 79 A C 1.914 179.498 177.584 0.000 0.000 1.181 79 A CA 2.209 54.246 52.037 0.000 0.000 0.623 79 A CB -0.753 18.248 19.000 0.001 0.000 0.818 79 A HN 0.468 nan 8.150 nan 0.000 0.443 80 N N -0.324 118.376 118.700 0.000 0.000 2.571 80 N HA -0.014 4.727 4.740 0.001 0.000 0.189 80 N C 1.157 176.667 175.510 0.000 0.000 1.154 80 N CA 0.713 53.763 53.050 0.000 0.000 0.907 80 N CB 0.001 38.487 38.487 -0.000 0.000 0.977 80 N HN 0.636 nan 8.380 nan 0.000 0.449 81 E N -1.021 119.179 120.200 0.000 0.000 2.474 81 E HA 0.145 4.496 4.350 0.001 0.000 0.195 81 E C 0.936 177.536 176.600 0.000 0.000 1.039 81 E CA 0.108 56.508 56.400 -0.000 0.000 0.881 81 E CB 0.376 30.076 29.700 -0.000 0.000 0.970 81 E HN 0.353 nan 8.360 nan 0.000 0.486 82 G N 2.221 111.021 108.800 0.000 0.000 2.176 82 G HA2 -0.310 3.650 3.960 0.001 0.000 0.253 82 G HA3 -0.310 3.650 3.960 0.001 0.000 0.253 82 G C 0.269 175.169 174.900 0.000 0.000 0.979 82 G CA -0.001 45.099 45.100 0.000 0.000 0.641 82 G HN 0.162 nan 8.290 nan 0.000 0.530 83 K N 1.344 121.744 120.400 0.000 0.000 2.187 83 K HA 0.472 4.792 4.320 0.001 0.000 0.242 83 K C 1.704 178.304 176.600 0.000 0.000 1.179 83 K CA -0.201 56.087 56.287 0.000 0.000 1.097 83 K CB 1.008 33.508 32.500 0.000 0.000 1.634 83 K HN 0.140 nan 8.250 nan 0.000 0.335 84 V N 1.393 121.307 119.914 0.001 0.000 2.287 84 V HA -0.296 3.824 4.120 0.001 0.000 0.248 84 V C 2.164 178.259 176.094 0.001 0.000 1.053 84 V CA 1.701 64.002 62.300 0.001 0.000 1.027 84 V CB -0.267 31.557 31.823 0.001 0.000 0.646 84 V HN 0.495 nan 8.190 nan 0.000 0.447 85 K N 0.322 120.723 120.400 0.001 0.000 2.057 85 K HA -0.140 4.181 4.320 0.001 0.000 0.207 85 K C 2.104 178.705 176.600 0.001 0.000 1.049 85 K CA 1.492 57.779 56.287 0.001 0.000 0.931 85 K CB -0.425 32.076 32.500 0.001 0.000 0.714 85 K HN 0.610 nan 8.250 nan 0.000 0.440 86 E N -0.487 119.713 120.200 0.000 0.000 2.110 86 E HA -0.164 4.186 4.350 0.001 0.000 0.193 86 E C 1.907 178.506 176.600 -0.000 0.000 0.988 86 E CA 1.049 57.449 56.400 -0.000 0.000 0.804 86 E CB -0.141 29.559 29.700 -0.000 0.000 0.745 86 E HN 0.338 nan 8.360 nan 0.000 0.458 87 A N 1.306 124.126 122.820 -0.000 0.000 1.898 87 A HA -0.240 4.080 4.320 0.001 0.000 0.216 87 A C 2.060 179.644 177.584 0.000 0.000 1.181 87 A CA 1.322 53.359 52.037 -0.000 0.000 0.620 87 A CB -0.376 18.625 19.000 0.000 0.000 0.819 87 A HN 0.163 nan 8.150 nan 0.000 0.442 88 Q N -0.694 119.107 119.800 0.001 0.000 2.119 88 Q HA -0.069 4.272 4.340 0.001 0.000 0.201 88 Q C 2.409 178.409 176.000 0.001 0.000 0.972 88 Q CA 1.270 57.074 55.803 0.002 0.000 0.847 88 Q CB -0.361 28.378 28.738 0.002 0.000 0.903 88 Q HN 0.688 nan 8.270 nan 0.000 0.433 89 A N 1.073 123.893 122.820 0.000 0.000 1.902 89 A HA -0.116 4.204 4.320 0.001 0.000 0.217 89 A C 2.292 179.876 177.584 -0.002 0.000 1.181 89 A CA 1.533 53.570 52.037 -0.000 0.000 0.623 89 A CB -0.764 18.235 19.000 -0.000 0.000 0.818 89 A HN 0.395 nan 8.150 nan 0.000 0.443 90 A N -0.094 122.725 122.820 -0.002 0.000 1.933 90 A HA 0.148 4.468 4.320 0.001 0.000 0.218 90 A C 2.476 180.057 177.584 -0.005 0.000 1.175 90 A CA 2.036 54.070 52.037 -0.004 0.000 0.628 90 A CB -0.961 18.037 19.000 -0.004 0.000 0.814 90 A HN 1.069 nan 8.150 nan 0.000 0.444 91 A N 0.004 122.823 122.820 -0.002 0.000 1.933 91 A HA -0.194 4.127 4.320 0.001 0.000 0.218 91 A C 2.079 179.662 177.584 -0.002 0.000 1.175 91 A CA 1.815 53.851 52.037 -0.001 0.000 0.628 91 A CB -0.450 18.551 19.000 0.002 0.000 0.814 91 A HN 0.676 nan 8.150 nan 0.000 0.444 92 E N 0.112 120.312 120.200 -0.001 0.000 2.106 92 E HA -0.251 4.100 4.350 0.001 0.000 0.192 92 E C 1.856 178.454 176.600 -0.004 0.000 0.984 92 E CA 1.527 57.926 56.400 -0.000 0.000 0.806 92 E CB -0.293 29.407 29.700 0.001 0.000 0.750 92 E HN 0.708 nan 8.360 nan 0.000 0.458 93 Q N 0.558 120.354 119.800 -0.007 0.000 2.226 93 Q HA -0.041 4.300 4.340 0.001 0.000 0.204 93 Q C 2.435 178.425 176.000 -0.018 0.000 0.975 93 Q CA 1.230 57.027 55.803 -0.010 0.000 0.866 93 Q CB -0.144 28.588 28.738 -0.010 0.000 0.915 93 Q HN 0.322 nan 8.270 nan 0.000 0.440 94 L N 0.596 121.807 121.223 -0.019 0.000 2.051 94 L HA -0.307 4.034 4.340 0.001 0.000 0.214 94 L C 2.122 178.968 176.870 -0.039 0.000 1.076 94 L CA 1.462 56.284 54.840 -0.029 0.000 0.758 94 L CB -0.568 41.478 42.059 -0.022 0.000 0.890 94 L HN 0.188 nan 8.230 nan 0.000 0.433 95 K N -0.445 119.939 120.400 -0.026 0.000 2.144 95 K HA -0.234 4.086 4.320 0.001 0.000 0.209 95 K C 1.997 178.571 176.600 -0.044 0.000 1.047 95 K CA 2.071 58.343 56.287 -0.026 0.000 0.927 95 K CB -0.529 31.969 32.500 -0.005 0.000 0.716 95 K HN 0.407 nan 8.250 nan 0.000 0.454 96 T N 0.522 115.053 114.554 -0.038 0.000 2.699 96 T HA -0.159 4.191 4.350 0.001 0.000 0.268 96 T C 1.908 176.566 174.700 -0.071 0.000 1.036 96 T CA 1.971 64.046 62.100 -0.042 0.000 1.147 96 T CB -0.467 68.383 68.868 -0.030 0.000 0.862 96 T HN 0.328 nan 8.240 nan 0.000 0.446 97 T N 1.431 115.930 114.554 -0.090 0.000 2.777 97 T HA -0.110 4.241 4.350 0.001 0.000 0.266 97 T C 2.381 176.952 174.700 -0.215 0.000 1.040 97 T CA 1.235 63.254 62.100 -0.135 0.000 1.141 97 T CB -0.763 68.021 68.868 -0.140 0.000 0.868 97 T HN 0.497 nan 8.240 nan 0.000 0.444 98 C N 1.938 121.105 119.300 -0.222 0.000 2.413 98 C HA -0.092 4.368 4.460 0.001 0.000 0.277 98 C C 2.655 177.335 174.990 -0.517 0.000 1.228 98 C CA 0.535 59.322 59.018 -0.385 0.000 1.731 98 C CB -1.563 26.058 27.740 -0.200 0.000 2.042 98 C HN 0.647 nan 8.230 nan 0.000 0.468 99 N N 1.412 119.985 118.700 -0.211 0.000 2.084 99 N HA -0.123 4.618 4.740 0.001 0.000 0.190 99 N C 1.941 177.406 175.510 -0.076 0.000 1.030 99 N CA 1.327 54.328 53.050 -0.082 0.000 0.849 99 N CB -0.278 38.200 38.487 -0.015 0.000 1.012 99 N HN 0.541 nan 8.380 nan 0.000 0.423 100 A N 0.660 123.427 122.820 -0.088 0.000 1.883 100 A HA -0.230 4.090 4.320 0.001 0.000 0.217 100 A C 2.543 180.107 177.584 -0.034 0.000 1.186 100 A CA 1.418 53.426 52.037 -0.049 0.000 0.624 100 A CB -1.272 17.705 19.000 -0.038 0.000 0.822 100 A HN 0.578 nan 8.150 nan 0.000 0.444 101 C N -0.801 118.449 119.300 -0.083 0.000 2.446 101 C HA -0.096 4.364 4.460 0.001 0.000 0.277 101 C C 2.549 177.629 174.990 0.151 0.000 1.275 101 C CA 1.319 60.361 59.018 0.041 0.000 1.727 101 C CB -1.679 26.001 27.740 -0.101 0.000 2.010 101 C HN 0.744 nan 8.230 nan 0.000 0.486 102 H N -0.527 118.588 119.070 0.074 0.000 2.387 102 H HA -0.184 4.372 4.556 0.001 0.000 0.299 102 H C 2.264 177.612 175.328 0.033 0.000 1.099 102 H CA 1.722 57.814 56.048 0.073 0.000 1.315 102 H CB -0.081 29.709 29.762 0.046 0.000 1.380 102 H HN 0.509 nan 8.280 nan 0.000 0.513 103 Q N 1.675 121.543 119.800 0.113 0.000 2.050 103 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 103 Q C 1.786 177.752 176.000 -0.057 0.000 0.980 103 Q CA 1.720 57.537 55.803 0.024 0.000 0.840 103 Q CB 0.114 28.850 28.738 -0.003 0.000 0.898 103 Q HN 0.324 nan 8.270 nan 0.000 0.424 104 K N -1.497 118.812 120.400 -0.152 0.000 2.098 104 K HA -0.042 4.278 4.320 0.001 0.000 0.203 104 K C 1.231 177.491 176.600 -0.566 0.000 1.051 104 K CA 1.217 57.223 56.287 -0.468 0.000 0.957 104 K CB 0.168 32.160 32.500 -0.846 0.000 0.738 104 K HN 0.319 nan 8.250 nan 0.000 0.447 105 Y N -0.168 120.194 120.300 0.104 0.000 2.500 105 Y HA 0.206 4.757 4.550 0.002 0.000 0.246 105 Y C 0.977 176.929 175.900 0.086 0.000 1.146 105 Y CA -0.727 57.426 58.100 0.089 0.000 1.230 105 Y CB 0.502 39.038 38.460 0.127 0.000 1.214 105 Y HN -0.096 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.631 120.500 0.218 0.000 2.786 106 R HA 0.000 4.341 4.340 0.001 0.000 0.208 106 R CA 0.000 56.185 56.100 0.141 0.000 0.921 106 R CB 0.000 30.358 30.300 0.096 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535