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 3mw6_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXTQETALGA ALKSAVQTXS KKKQTEXIAD HIYGKYDVFK RFKPLALGID DATA SEQUENCE QDLIAALPQY DAALIARVLA NHCRRPRYLK ALARGGKRFD LNNRFKGEVT DATA SEQUENCE PEEQAIAQNH PFVQQALQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.612 177.584 0.046 0.000 1.274 0 A CA 0.000 52.074 52.037 0.061 0.000 0.836 0 A CB 0.000 19.054 19.000 0.090 0.000 0.831 3 Q N 0.417 120.213 119.800 -0.008 0.000 2.135 3 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 3 Q C 1.843 177.833 176.000 -0.017 0.000 0.981 3 Q CA 2.302 58.098 55.803 -0.012 0.000 0.856 3 Q CB -0.144 28.586 28.738 -0.012 0.000 0.902 3 Q HN 0.816 nan 8.270 nan 0.000 0.425 4 E N -0.450 119.741 120.200 -0.014 0.000 2.150 4 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 4 E C 1.624 178.197 176.600 -0.046 0.000 0.985 4 E CA 1.609 57.995 56.400 -0.025 0.000 0.814 4 E CB -0.054 29.644 29.700 -0.003 0.000 0.752 4 E HN 0.482 nan 8.360 nan 0.000 0.466 5 T N -2.801 111.738 114.554 -0.025 0.000 3.065 5 T HA 0.325 4.674 4.350 -0.000 0.000 0.252 5 T C 1.711 176.391 174.700 -0.033 0.000 1.099 5 T CA 0.444 62.522 62.100 -0.037 0.000 1.063 5 T CB 0.461 69.328 68.868 -0.003 0.000 0.948 5 T HN 0.204 nan 8.240 nan 0.000 0.506 6 A N 1.508 124.313 122.820 -0.024 0.000 1.970 6 A HA 0.336 4.655 4.320 -0.000 0.000 0.216 6 A C 1.916 179.483 177.584 -0.028 0.000 1.170 6 A CA 0.597 52.622 52.037 -0.021 0.000 0.645 6 A CB -0.418 18.574 19.000 -0.014 0.000 0.816 6 A HN 0.462 nan 8.150 nan 0.000 0.447 7 L N 0.260 121.462 121.223 -0.036 0.000 2.612 7 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 7 L C 2.306 179.141 176.870 -0.058 0.000 1.140 7 L CA 0.725 55.540 54.840 -0.040 0.000 0.896 7 L CB -1.781 40.255 42.059 -0.038 0.000 1.065 7 L HN 0.406 nan 8.230 nan 0.000 0.447 8 G N 1.010 109.769 108.800 -0.069 0.000 2.808 8 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.225 8 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.225 8 G C 1.683 176.531 174.900 -0.086 0.000 1.210 8 G CA 1.592 46.634 45.100 -0.097 0.000 0.777 8 G HN 0.478 nan 8.290 nan 0.000 0.640 9 A N 0.810 123.595 122.820 -0.058 0.000 1.877 9 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 9 A C 2.930 180.488 177.584 -0.043 0.000 1.186 9 A CA 2.724 54.734 52.037 -0.046 0.000 0.620 9 A CB -1.029 17.951 19.000 -0.032 0.000 0.822 9 A HN 1.282 nan 8.150 nan 0.000 0.443 10 A N 0.282 123.078 122.820 -0.039 0.000 1.892 10 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 10 A C 1.940 179.503 177.584 -0.036 0.000 1.188 10 A CA 1.758 53.776 52.037 -0.032 0.000 0.631 10 A CB -0.671 18.311 19.000 -0.029 0.000 0.822 10 A HN 1.118 nan 8.150 nan 0.000 0.447 11 L N -3.312 117.881 121.223 -0.050 0.000 2.818 11 L HA 0.336 4.676 4.340 -0.000 0.000 0.243 11 L C 1.443 178.274 176.870 -0.064 0.000 1.185 11 L CA 0.714 55.523 54.840 -0.051 0.000 0.988 11 L CB -0.240 41.787 42.059 -0.053 0.000 1.292 11 L HN 0.360 nan 8.230 nan 0.000 0.519 12 K N 1.517 121.878 120.400 -0.066 0.000 2.026 12 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 12 K C 2.071 178.654 176.600 -0.028 0.000 1.048 12 K CA 2.133 58.383 56.287 -0.062 0.000 0.929 12 K CB 0.091 32.559 32.500 -0.054 0.000 0.713 12 K HN 0.592 nan 8.250 nan 0.000 0.439 13 S N 1.066 116.753 115.700 -0.021 0.000 2.359 13 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 13 S C 2.271 176.869 174.600 -0.003 0.000 1.035 13 S CA 1.108 59.303 58.200 -0.009 0.000 1.018 13 S CB -0.680 62.515 63.200 -0.009 0.000 0.876 13 S HN 0.454 nan 8.310 nan 0.000 0.448 14 A N 1.774 124.589 122.820 -0.008 0.000 1.903 14 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 14 A C 2.443 180.033 177.584 0.010 0.000 1.191 14 A CA 2.117 54.153 52.037 -0.001 0.000 0.638 14 A CB -1.293 17.703 19.000 -0.007 0.000 0.823 14 A HN 0.434 nan 8.150 nan 0.000 0.451 15 V N 0.050 119.971 119.914 0.011 0.000 2.427 15 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 15 V C 2.342 178.466 176.094 0.051 0.000 1.051 15 V CA 1.958 64.284 62.300 0.044 0.000 1.048 15 V CB -0.926 30.934 31.823 0.061 0.000 0.666 15 V HN 0.654 nan 8.190 nan 0.000 0.456 16 Q N -0.259 119.562 119.800 0.034 0.000 2.541 16 Q HA -0.043 4.297 4.340 -0.000 0.000 0.215 16 Q C 1.009 177.023 176.000 0.023 0.000 0.977 16 Q CA 0.477 56.299 55.803 0.031 0.000 0.934 16 Q CB -0.286 28.465 28.738 0.021 0.000 0.988 16 Q HN 0.578 nan 8.270 nan 0.000 0.521 20 K N 0.965 121.369 120.400 0.006 0.000 2.148 20 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 20 K C 1.999 178.597 176.600 -0.004 0.000 1.050 20 K CA 1.375 57.663 56.287 0.002 0.000 0.942 20 K CB -0.249 32.252 32.500 0.002 0.000 0.724 20 K HN 0.672 nan 8.250 nan 0.000 0.446 21 K N 1.597 121.997 120.400 -0.000 0.000 2.032 21 K HA -0.196 4.123 4.320 -0.000 0.000 0.209 21 K C 2.228 178.824 176.600 -0.006 0.000 1.048 21 K CA 1.410 57.696 56.287 -0.001 0.000 0.927 21 K CB 0.097 32.598 32.500 0.003 0.000 0.712 21 K HN -0.146 nan 8.250 nan 0.000 0.441 22 K N 0.999 121.398 120.400 -0.001 0.000 2.062 22 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 22 K C 2.154 178.748 176.600 -0.011 0.000 1.051 22 K CA 1.437 57.723 56.287 -0.001 0.000 0.941 22 K CB -0.065 32.441 32.500 0.010 0.000 0.719 22 K HN 0.344 nan 8.250 nan 0.000 0.440 23 Q N -0.057 119.736 119.800 -0.011 0.000 2.050 23 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 23 Q C 1.690 177.628 176.000 -0.103 0.000 0.980 23 Q CA 2.239 58.024 55.803 -0.030 0.000 0.840 23 Q CB -0.004 28.735 28.738 0.002 0.000 0.898 23 Q HN 0.252 nan 8.270 nan 0.000 0.424 24 T N 1.073 115.583 114.554 -0.072 0.000 2.684 24 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 24 T C 0.406 175.053 174.700 -0.088 0.000 1.036 24 T CA 1.217 63.267 62.100 -0.084 0.000 1.148 24 T CB -0.215 68.629 68.868 -0.040 0.000 0.863 24 T HN 0.403 nan 8.240 nan 0.000 0.436 28 A N 1.073 123.805 122.820 -0.147 0.000 1.865 28 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 28 A C 1.682 179.334 177.584 0.114 0.000 1.191 28 A CA 2.649 54.689 52.037 0.005 0.000 0.623 28 A CB -0.655 18.422 19.000 0.129 0.000 0.826 28 A HN 0.485 nan 8.150 nan 0.000 0.444 29 D N -1.554 118.892 120.400 0.076 0.000 2.123 29 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 29 D C 1.699 178.042 176.300 0.072 0.000 0.992 29 D CA 1.787 55.839 54.000 0.086 0.000 0.833 29 D CB -0.572 40.254 40.800 0.043 0.000 0.954 29 D HN 0.824 nan 8.370 nan 0.000 0.455 30 H N -0.119 118.911 119.070 -0.067 0.000 2.326 30 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 30 H C 2.255 177.495 175.328 -0.146 0.000 1.081 30 H CA 1.207 57.209 56.048 -0.075 0.000 1.334 30 H CB -0.096 29.654 29.762 -0.020 0.000 1.385 30 H HN 0.041 nan 8.280 nan 0.000 0.504 31 I N -0.171 120.424 120.570 0.042 0.000 2.179 31 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 31 I C 1.614 177.601 176.117 -0.216 0.000 1.088 31 I CA 1.426 62.627 61.300 -0.166 0.000 1.357 31 I CB -0.296 37.306 38.000 -0.664 0.000 1.051 31 I HN 0.385 nan 8.210 nan 0.000 0.409 32 Y N 0.208 120.456 120.300 -0.087 0.000 2.439 32 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 32 Y C 2.450 178.338 175.900 -0.021 0.000 1.130 32 Y CA 0.851 58.938 58.100 -0.021 0.000 1.254 32 Y CB -0.348 38.114 38.460 0.004 0.000 1.000 32 Y HN 0.135 nan 8.280 nan 0.000 0.554 33 G N -0.764 108.067 108.800 0.052 0.000 2.492 33 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 33 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 33 G C 1.529 176.350 174.900 -0.131 0.000 1.147 33 G CA 0.443 45.525 45.100 -0.030 0.000 0.809 33 G HN 0.174 nan 8.290 nan 0.000 0.533 34 K N -0.494 119.745 120.400 -0.269 0.000 2.335 34 K HA 0.236 4.556 4.320 -0.000 0.000 0.195 34 K C -0.493 175.847 176.600 -0.433 0.000 1.058 34 K CA -0.124 55.886 56.287 -0.462 0.000 0.988 34 K CB 0.014 32.031 32.500 -0.805 0.000 0.880 34 K HN 0.316 nan 8.250 nan 0.000 0.513 35 Y N 1.489 121.801 120.300 0.019 0.000 2.402 35 Y HA 0.165 4.715 4.550 -0.001 0.000 0.332 35 Y C 0.385 176.343 175.900 0.096 0.000 0.960 35 Y CA -1.060 57.088 58.100 0.081 0.000 1.228 35 Y CB 1.517 40.076 38.460 0.165 0.000 1.120 35 Y HN 0.006 nan 8.280 nan 0.000 0.491 36 D N 1.508 122.028 120.400 0.200 0.000 2.149 36 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 36 D C 2.270 178.624 176.300 0.090 0.000 1.001 36 D CA 2.015 56.086 54.000 0.117 0.000 0.849 36 D CB -0.143 40.697 40.800 0.066 0.000 0.939 36 D HN 0.511 nan 8.370 nan 0.000 0.449 37 V N -1.852 118.107 119.914 0.076 0.000 2.594 37 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 37 V C 2.089 178.079 176.094 -0.174 0.000 1.069 37 V CA 1.310 63.560 62.300 -0.083 0.000 1.082 37 V CB -0.948 30.804 31.823 -0.119 0.000 0.680 37 V HN -0.034 nan 8.190 nan 0.000 0.469 38 F N 0.726 120.610 119.950 -0.111 0.000 2.220 38 F HA 0.182 4.709 4.527 -0.001 0.000 0.290 38 F C 2.548 178.261 175.800 -0.146 0.000 1.080 38 F CA 1.745 59.555 58.000 -0.317 0.000 1.318 38 F CB -0.380 38.254 39.000 -0.610 0.000 1.063 38 F HN -0.002 nan 8.300 nan 0.000 0.498 39 K N 0.561 121.112 120.400 0.252 0.000 2.113 39 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 39 K C 1.706 178.487 176.600 0.301 0.000 1.047 39 K CA 1.536 58.007 56.287 0.306 0.000 0.928 39 K CB -0.048 32.589 32.500 0.228 0.000 0.716 39 K HN 0.132 nan 8.250 nan 0.000 0.446 40 R N -0.734 119.894 120.500 0.213 0.000 2.393 40 R HA 0.118 4.458 4.340 -0.000 0.000 0.244 40 R C -0.600 175.918 176.300 0.364 0.000 0.920 40 R CA -0.138 56.112 56.100 0.250 0.000 1.076 40 R CB 0.167 30.522 30.300 0.091 0.000 1.119 40 R HN 0.095 nan 8.270 nan 0.000 0.524 41 F N 0.917 120.982 119.950 0.193 0.000 2.866 41 F HA -0.325 4.202 4.527 -0.000 0.000 0.254 41 F C -0.165 175.691 175.800 0.094 0.000 1.009 41 F CA 0.792 58.928 58.000 0.227 0.000 0.907 41 F CB -1.344 37.763 39.000 0.179 0.000 0.859 41 F HN -0.047 nan 8.300 nan 0.000 0.842 42 K N 0.727 121.184 120.400 0.095 0.000 2.144 42 K HA 0.409 4.728 4.320 -0.000 0.000 0.270 42 K C -2.213 174.455 176.600 0.114 0.000 1.005 42 K CA -1.800 54.481 56.287 -0.010 0.000 0.932 42 K CB 0.611 32.915 32.500 -0.327 0.000 1.021 42 K HN -0.153 nan 8.250 nan 0.000 0.462 43 P HA -0.009 nan 4.420 nan 0.000 0.264 43 P C -0.789 176.650 177.300 0.232 0.000 1.193 43 P CA 0.328 63.485 63.100 0.096 0.000 0.763 43 P CB 0.384 32.111 31.700 0.044 0.000 0.810 44 L N 2.257 123.633 121.223 0.256 0.000 2.334 44 L HA 0.516 4.856 4.340 -0.000 0.000 0.277 44 L C 0.885 177.812 176.870 0.096 0.000 1.075 44 L CA -1.165 53.742 54.840 0.113 0.000 0.804 44 L CB 0.888 42.929 42.059 -0.030 0.000 1.174 44 L HN 0.362 nan 8.230 nan 0.000 0.438 45 A N 3.825 126.683 122.820 0.064 0.000 2.587 45 A HA 0.137 4.456 4.320 -0.000 0.000 0.235 45 A C 0.199 177.803 177.584 0.032 0.000 1.044 45 A CA -0.181 51.878 52.037 0.038 0.000 0.754 45 A CB -0.224 18.791 19.000 0.026 0.000 0.968 45 A HN 0.638 nan 8.150 nan 0.000 0.509 46 L N 1.703 122.942 121.223 0.027 0.000 2.514 46 L HA 0.291 4.630 4.340 -0.000 0.000 0.280 46 L C 1.546 178.427 176.870 0.017 0.000 1.223 46 L CA 1.124 55.980 54.840 0.026 0.000 0.864 46 L CB -0.150 41.920 42.059 0.019 0.000 1.118 46 L HN 1.281 nan 8.230 nan 0.000 0.494 47 G N 2.899 111.709 108.800 0.017 0.000 2.160 47 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 47 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 47 G C 0.581 175.485 174.900 0.006 0.000 1.022 47 G CA 0.314 45.420 45.100 0.010 0.000 0.741 47 G HN 0.656 nan 8.290 nan 0.000 0.508 48 I N 1.352 121.927 120.570 0.009 0.000 2.614 48 I HA -0.019 4.151 4.170 -0.000 0.000 0.258 48 I C 2.409 178.528 176.117 0.004 0.000 1.189 48 I CA 2.100 63.403 61.300 0.004 0.000 1.462 48 I CB -0.100 37.901 38.000 0.002 0.000 1.092 48 I HN 0.410 nan 8.210 nan 0.000 0.442 49 D N -0.423 119.980 120.400 0.006 0.000 2.104 49 D HA -0.269 4.371 4.640 -0.000 0.000 0.194 49 D C 1.732 178.024 176.300 -0.013 0.000 0.994 49 D CA 1.363 55.361 54.000 -0.004 0.000 0.830 49 D CB -0.790 40.009 40.800 -0.001 0.000 0.959 49 D HN 0.314 nan 8.370 nan 0.000 0.452 50 Q N 0.351 120.146 119.800 -0.008 0.000 2.167 50 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 50 Q C 1.639 177.630 176.000 -0.014 0.000 0.970 50 Q CA 1.314 57.112 55.803 -0.009 0.000 0.855 50 Q CB -0.400 28.335 28.738 -0.004 0.000 0.911 50 Q HN 0.454 nan 8.270 nan 0.000 0.438 51 D N 0.104 120.492 120.400 -0.019 0.000 2.117 51 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 51 D C 1.846 178.118 176.300 -0.045 0.000 0.982 51 D CA 0.414 54.397 54.000 -0.028 0.000 0.828 51 D CB -0.069 40.709 40.800 -0.036 0.000 0.967 51 D HN 0.076 nan 8.370 nan 0.000 0.464 52 L N 0.708 121.895 121.223 -0.061 0.000 2.017 52 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 52 L C 2.289 179.132 176.870 -0.044 0.000 1.073 52 L CA 1.192 55.981 54.840 -0.085 0.000 0.745 52 L CB -0.917 41.078 42.059 -0.106 0.000 0.894 52 L HN 0.080 nan 8.230 nan 0.000 0.432 53 I N -0.844 119.707 120.570 -0.032 0.000 2.179 53 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 53 I C 2.582 178.692 176.117 -0.011 0.000 1.088 53 I CA 1.207 62.497 61.300 -0.017 0.000 1.357 53 I CB -0.518 37.474 38.000 -0.014 0.000 1.051 53 I HN 0.220 nan 8.210 nan 0.000 0.409 54 A N 0.792 123.606 122.820 -0.010 0.000 1.883 54 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 54 A C 2.530 180.116 177.584 0.003 0.000 1.186 54 A CA 2.024 54.059 52.037 -0.004 0.000 0.624 54 A CB -0.975 18.024 19.000 -0.002 0.000 0.822 54 A HN 0.439 nan 8.150 nan 0.000 0.444 55 A N -0.892 121.935 122.820 0.012 0.000 2.019 55 A HA 0.157 4.476 4.320 -0.000 0.000 0.219 55 A C 1.187 178.794 177.584 0.038 0.000 1.164 55 A CA 1.079 53.145 52.037 0.049 0.000 0.644 55 A CB -0.395 18.658 19.000 0.089 0.000 0.805 55 A HN 0.469 nan 8.150 nan 0.000 0.449 56 L N 0.104 121.329 121.223 0.003 0.000 2.679 56 L HA 0.238 4.578 4.340 -0.000 0.000 0.238 56 L C -1.842 174.992 176.870 -0.059 0.000 1.330 56 L CA -1.329 53.491 54.840 -0.033 0.000 0.935 56 L CB 1.052 43.131 42.059 0.034 0.000 1.243 56 L HN 0.111 nan 8.230 nan 0.000 0.484 57 P HA -0.194 nan 4.420 nan 0.000 0.225 57 P C 1.073 178.297 177.300 -0.126 0.000 1.148 57 P CA 0.990 64.046 63.100 -0.074 0.000 0.779 57 P CB 0.269 31.933 31.700 -0.060 0.000 0.780 58 Q N -1.194 118.452 119.800 -0.257 0.000 2.444 58 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 58 Q C -0.305 175.449 176.000 -0.410 0.000 0.948 58 Q CA 0.647 56.224 55.803 -0.376 0.000 0.946 58 Q CB -0.471 27.950 28.738 -0.529 0.000 1.027 58 Q HN 0.247 nan 8.270 nan 0.000 0.513 59 Y N 0.685 120.943 120.300 -0.070 0.000 2.524 59 Y HA 0.347 4.897 4.550 -0.000 0.000 0.344 59 Y C -0.353 175.513 175.900 -0.057 0.000 1.012 59 Y CA -2.451 55.606 58.100 -0.071 0.000 1.068 59 Y CB 1.109 39.504 38.460 -0.109 0.000 1.249 59 Y HN -0.083 nan 8.280 nan 0.000 0.468 60 D N 0.982 121.465 120.400 0.139 0.000 2.458 60 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 60 D C 0.837 177.158 176.300 0.034 0.000 1.146 60 D CA 0.531 54.565 54.000 0.058 0.000 0.877 60 D CB 1.524 42.348 40.800 0.039 0.000 1.176 60 D HN 0.695 nan 8.370 nan 0.000 0.461 61 A N 4.326 127.156 122.820 0.017 0.000 1.902 61 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 61 A C 2.136 179.717 177.584 -0.006 0.000 1.181 61 A CA 1.931 53.970 52.037 0.003 0.000 0.623 61 A CB -0.891 18.109 19.000 0.001 0.000 0.818 61 A HN 0.695 nan 8.150 nan 0.000 0.443 62 A N -0.345 122.474 122.820 -0.003 0.000 1.933 62 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 62 A C 2.125 179.701 177.584 -0.013 0.000 1.175 62 A CA 1.533 53.567 52.037 -0.005 0.000 0.628 62 A CB -0.552 18.448 19.000 -0.001 0.000 0.814 62 A HN 0.484 nan 8.150 nan 0.000 0.444 63 L N -0.840 120.372 121.223 -0.017 0.000 2.240 63 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 63 L C 2.295 179.126 176.870 -0.064 0.000 1.106 63 L CA 0.622 55.441 54.840 -0.036 0.000 0.793 63 L CB -0.383 41.653 42.059 -0.039 0.000 0.927 63 L HN 0.364 nan 8.230 nan 0.000 0.446 64 I N -0.014 120.518 120.570 -0.063 0.000 2.315 64 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 64 I C 2.748 178.820 176.117 -0.075 0.000 1.117 64 I CA 1.082 62.327 61.300 -0.093 0.000 1.404 64 I CB -0.331 37.626 38.000 -0.071 0.000 1.071 64 I HN 0.178 nan 8.210 nan 0.000 0.419 65 A N 0.844 123.639 122.820 -0.042 0.000 1.929 65 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 65 A C 2.374 179.949 177.584 -0.016 0.000 1.176 65 A CA 1.547 53.569 52.037 -0.024 0.000 0.628 65 A CB -0.537 18.456 19.000 -0.011 0.000 0.816 65 A HN 0.345 nan 8.150 nan 0.000 0.444 66 R N -0.287 120.203 120.500 -0.016 0.000 2.080 66 R HA -0.112 4.227 4.340 -0.000 0.000 0.236 66 R C 1.844 178.144 176.300 0.000 0.000 1.137 66 R CA 2.036 58.134 56.100 -0.004 0.000 0.943 66 R CB -0.680 29.617 30.300 -0.004 0.000 0.846 66 R HN 0.208 nan 8.270 nan 0.000 0.431 67 V N 1.306 121.202 119.914 -0.029 0.000 2.287 67 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 67 V C 2.315 178.404 176.094 -0.008 0.000 1.053 67 V CA 1.824 64.106 62.300 -0.030 0.000 1.027 67 V CB -0.631 31.125 31.823 -0.112 0.000 0.646 67 V HN 0.421 nan 8.190 nan 0.000 0.447 68 L N 1.024 122.222 121.223 -0.042 0.000 2.012 68 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 68 L C 2.430 179.337 176.870 0.062 0.000 1.073 68 L CA 2.593 57.439 54.840 0.010 0.000 0.748 68 L CB -1.036 41.020 42.059 -0.004 0.000 0.891 68 L HN 0.225 nan 8.230 nan 0.000 0.431 69 A N -0.561 122.283 122.820 0.039 0.000 1.933 69 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 69 A C 2.114 179.740 177.584 0.071 0.000 1.175 69 A CA 1.816 53.879 52.037 0.044 0.000 0.628 69 A CB -0.804 18.216 19.000 0.035 0.000 0.814 69 A HN 0.672 nan 8.150 nan 0.000 0.444 70 N N -1.135 117.620 118.700 0.092 0.000 2.188 70 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 70 N C 1.664 177.278 175.510 0.173 0.000 1.018 70 N CA 1.644 54.767 53.050 0.121 0.000 0.858 70 N CB -0.437 38.121 38.487 0.120 0.000 0.989 70 N HN 0.817 nan 8.380 nan 0.000 0.426 71 H N 0.432 119.561 119.070 0.098 0.000 2.321 71 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 71 H C 1.763 177.099 175.328 0.014 0.000 1.087 71 H CA 1.693 57.824 56.048 0.139 0.000 1.319 71 H CB -0.174 29.645 29.762 0.095 0.000 1.379 71 H HN 0.115 nan 8.280 nan 0.000 0.501 72 C N 1.415 120.643 119.300 -0.119 0.000 2.522 72 C HA 0.080 4.540 4.460 -0.000 0.000 0.271 72 C C 2.004 177.014 174.990 0.033 0.000 1.425 72 C CA 0.747 59.559 59.018 -0.342 0.000 1.751 72 C CB -1.216 26.358 27.740 -0.277 0.000 1.775 72 C HN 0.665 nan 8.230 nan 0.000 0.557 73 R N 0.017 120.558 120.500 0.068 0.000 2.468 73 R HA 0.253 4.593 4.340 -0.000 0.000 0.280 73 R C 0.273 176.665 176.300 0.153 0.000 0.963 73 R CA -0.331 55.836 56.100 0.113 0.000 1.083 73 R CB -0.096 30.268 30.300 0.107 0.000 1.200 73 R HN 0.374 nan 8.270 nan 0.000 0.541 74 R N 1.682 122.266 120.500 0.141 0.000 2.490 74 R HA 0.150 4.490 4.340 -0.000 0.000 0.280 74 R C -1.773 174.584 176.300 0.095 0.000 1.077 74 R CA -1.894 54.277 56.100 0.117 0.000 1.065 74 R CB 0.649 31.026 30.300 0.129 0.000 1.003 74 R HN -0.079 nan 8.270 nan 0.000 0.470 75 P HA -0.244 nan 4.420 nan 0.000 0.216 75 P C 0.923 178.189 177.300 -0.057 0.000 1.154 75 P CA 1.454 64.532 63.100 -0.037 0.000 0.865 75 P CB 0.124 31.543 31.700 -0.469 0.000 0.789 76 R N -2.120 118.260 120.500 -0.199 0.000 2.105 76 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 76 R C 2.389 178.637 176.300 -0.086 0.000 1.135 76 R CA 1.361 57.273 56.100 -0.313 0.000 0.967 76 R CB -0.763 29.007 30.300 -0.883 0.000 0.861 76 R HN 0.207 nan 8.270 nan 0.000 0.442 77 Y N 0.191 120.473 120.300 -0.030 0.000 2.220 77 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 77 Y C 1.841 177.752 175.900 0.019 0.000 1.129 77 Y CA 1.068 59.218 58.100 0.085 0.000 1.161 77 Y CB -0.033 38.451 38.460 0.040 0.000 0.997 77 Y HN -0.012 nan 8.280 nan 0.000 0.522 78 L N 0.682 121.924 121.223 0.032 0.000 2.042 78 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 78 L C 2.120 178.943 176.870 -0.078 0.000 1.076 78 L CA 1.908 56.708 54.840 -0.067 0.000 0.749 78 L CB -1.220 40.758 42.059 -0.136 0.000 0.893 78 L HN 0.295 nan 8.230 nan 0.000 0.432 79 K N -0.557 119.815 120.400 -0.045 0.000 2.097 79 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 79 K C 2.124 178.676 176.600 -0.079 0.000 1.049 79 K CA 1.390 57.651 56.287 -0.043 0.000 0.933 79 K CB -0.163 32.312 32.500 -0.042 0.000 0.717 79 K HN 0.288 nan 8.250 nan 0.000 0.442 80 A N 1.491 124.236 122.820 -0.124 0.000 1.898 80 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 80 A C 2.127 179.594 177.584 -0.194 0.000 1.181 80 A CA 1.169 53.120 52.037 -0.145 0.000 0.620 80 A CB -0.614 18.295 19.000 -0.152 0.000 0.819 80 A HN 0.143 nan 8.150 nan 0.000 0.442 81 L N -0.764 120.281 121.223 -0.296 0.000 2.046 81 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 81 L C 3.098 179.906 176.870 -0.104 0.000 1.077 81 L CA 1.144 55.856 54.840 -0.214 0.000 0.747 81 L CB -0.647 41.283 42.059 -0.215 0.000 0.896 81 L HN 0.447 nan 8.230 nan 0.000 0.432 82 A N 0.142 122.916 122.820 -0.078 0.000 1.972 82 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 82 A C 2.443 180.007 177.584 -0.034 0.000 1.169 82 A CA 1.811 53.825 52.037 -0.038 0.000 0.635 82 A CB -0.607 18.384 19.000 -0.015 0.000 0.810 82 A HN 0.397 nan 8.150 nan 0.000 0.446 83 R N -0.800 119.675 120.500 -0.042 0.000 2.115 83 R HA 0.173 4.513 4.340 -0.000 0.000 0.230 83 R C 1.254 177.538 176.300 -0.026 0.000 1.111 83 R CA 1.126 57.210 56.100 -0.027 0.000 0.976 83 R CB -0.432 29.854 30.300 -0.023 0.000 0.870 83 R HN 0.793 nan 8.270 nan 0.000 0.445 84 G N -0.972 107.806 108.800 -0.038 0.000 2.584 84 G HA2 0.089 4.049 3.960 -0.000 0.000 0.229 84 G HA3 0.089 4.049 3.960 -0.000 0.000 0.229 84 G C 0.314 175.198 174.900 -0.027 0.000 1.320 84 G CA -0.391 44.687 45.100 -0.037 0.000 0.891 84 G HN 1.041 nan 8.290 nan 0.000 0.573 85 G N -1.281 107.491 108.800 -0.047 0.000 2.568 85 G HA2 0.231 4.190 3.960 -0.000 0.000 0.222 85 G HA3 0.231 4.190 3.960 -0.000 0.000 0.222 85 G C -0.020 174.808 174.900 -0.119 0.000 1.321 85 G CA 0.577 45.632 45.100 -0.075 0.000 0.893 85 G HN 1.380 nan 8.290 nan 0.000 0.569 86 K N 0.984 121.251 120.400 -0.221 0.000 2.319 86 K HA 0.344 4.664 4.320 -0.000 0.000 0.265 86 K C 1.072 177.549 176.600 -0.205 0.000 1.000 86 K CA -0.046 55.989 56.287 -0.421 0.000 0.943 86 K CB 0.621 32.476 32.500 -1.076 0.000 0.950 86 K HN 0.572 nan 8.250 nan 0.000 0.485 87 R N 0.975 121.348 120.500 -0.212 0.000 2.532 87 R HA 0.451 4.790 4.340 -0.000 0.000 0.272 87 R C -0.363 175.849 176.300 -0.147 0.000 1.032 87 R CA -0.481 55.609 56.100 -0.016 0.000 1.089 87 R CB 0.690 30.994 30.300 0.006 0.000 1.098 87 R HN 0.359 nan 8.270 nan 0.000 0.526 88 F N 0.292 120.276 119.950 0.056 0.000 2.551 88 F HA 0.200 4.726 4.527 -0.001 0.000 0.316 88 F C 0.263 176.073 175.800 0.017 0.000 1.089 88 F CA -0.995 57.053 58.000 0.080 0.000 0.915 88 F CB 1.668 40.718 39.000 0.083 0.000 1.186 88 F HN 0.581 nan 8.300 nan 0.000 0.456 89 D N 1.073 121.579 120.400 0.176 0.000 2.506 89 D HA 0.189 4.829 4.640 -0.000 0.000 0.272 89 D C 0.951 177.293 176.300 0.070 0.000 1.214 89 D CA -0.455 53.595 54.000 0.082 0.000 1.067 89 D CB 0.496 41.325 40.800 0.048 0.000 1.117 89 D HN 0.510 nan 8.370 nan 0.000 0.578 90 L N -0.777 120.443 121.223 -0.003 0.000 2.265 90 L HA -0.106 4.233 4.340 -0.000 0.000 0.215 90 L C 1.228 178.147 176.870 0.081 0.000 1.117 90 L CA 1.130 55.928 54.840 -0.070 0.000 0.782 90 L CB -0.702 41.224 42.059 -0.222 0.000 0.914 90 L HN 0.392 nan 8.230 nan 0.000 0.441 91 N N -0.088 118.671 118.700 0.097 0.000 2.370 91 N HA -0.050 4.690 4.740 -0.000 0.000 0.198 91 N C 0.208 175.794 175.510 0.128 0.000 1.156 91 N CA -0.113 53.008 53.050 0.119 0.000 0.839 91 N CB 0.088 38.624 38.487 0.082 0.000 0.989 91 N HN 0.153 nan 8.380 nan 0.000 0.468 92 N N 1.003 119.805 118.700 0.169 0.000 2.776 92 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 92 N C -1.173 174.519 175.510 0.303 0.000 1.111 92 N CA 0.648 53.839 53.050 0.236 0.000 0.711 92 N CB -0.718 37.844 38.487 0.126 0.000 1.065 92 N HN 0.370 nan 8.380 nan 0.000 0.556 93 R N -0.392 120.236 120.500 0.214 0.000 2.732 93 R HA 0.384 4.724 4.340 -0.000 0.000 0.278 93 R C 0.047 176.355 176.300 0.013 0.000 0.976 93 R CA -0.809 55.321 56.100 0.050 0.000 0.963 93 R CB 0.571 30.866 30.300 -0.008 0.000 1.150 93 R HN -0.080 nan 8.270 nan 0.000 0.478 94 F N 1.819 121.620 119.950 -0.249 0.000 2.608 94 F HA 0.061 4.588 4.527 -0.001 0.000 0.380 94 F C 0.833 176.487 175.800 -0.243 0.000 1.083 94 F CA 0.303 58.036 58.000 -0.444 0.000 1.266 94 F CB 0.063 38.866 39.000 -0.328 0.000 1.076 94 F HN 0.241 nan 8.300 nan 0.000 0.574 95 K N 2.627 122.993 120.400 -0.056 0.000 2.740 95 K HA 0.487 4.806 4.320 -0.000 0.000 0.246 95 K C 0.050 176.614 176.600 -0.059 0.000 1.021 95 K CA 0.079 56.348 56.287 -0.030 0.000 1.021 95 K CB 0.705 33.204 32.500 -0.002 0.000 1.233 95 K HN 0.892 nan 8.250 nan 0.000 0.497 96 G N 2.423 111.180 108.800 -0.071 0.000 2.693 96 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 96 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 96 G C -1.086 173.737 174.900 -0.128 0.000 1.354 96 G CA 0.161 45.214 45.100 -0.078 0.000 0.873 96 G HN 0.664 nan 8.290 nan 0.000 0.562 97 E N -2.101 118.040 120.200 -0.098 0.000 2.445 97 E HA 0.534 4.884 4.350 -0.000 0.000 0.279 97 E C -0.830 175.732 176.600 -0.064 0.000 1.018 97 E CA -0.798 55.533 56.400 -0.114 0.000 0.816 97 E CB 1.328 30.946 29.700 -0.136 0.000 1.356 97 E HN 1.048 nan 8.360 nan 0.000 0.462 98 V N 2.113 121.992 119.914 -0.059 0.000 2.439 98 V HA 0.160 4.279 4.120 -0.000 0.000 0.271 98 V C 0.874 176.944 176.094 -0.041 0.000 1.040 98 V CA 0.264 62.540 62.300 -0.040 0.000 1.002 98 V CB 0.156 31.953 31.823 -0.043 0.000 1.000 98 V HN 0.800 nan 8.190 nan 0.000 0.477 99 T N 4.029 118.566 114.554 -0.029 0.000 2.813 99 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 99 T C -1.598 173.088 174.700 -0.023 0.000 1.036 99 T CA -1.435 60.649 62.100 -0.027 0.000 1.044 99 T CB 1.002 69.859 68.868 -0.018 0.000 0.993 99 T HN 0.408 nan 8.240 nan 0.000 0.535 100 P HA -0.080 nan 4.420 nan 0.000 0.216 100 P C 1.480 178.772 177.300 -0.013 0.000 1.150 100 P CA 1.030 64.119 63.100 -0.018 0.000 0.837 100 P CB 0.098 31.788 31.700 -0.016 0.000 0.786 101 E N 0.289 120.483 120.200 -0.010 0.000 2.072 101 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 101 E C 1.839 178.438 176.600 -0.003 0.000 0.982 101 E CA 1.365 57.762 56.400 -0.005 0.000 0.803 101 E CB -0.660 29.038 29.700 -0.003 0.000 0.755 101 E HN 0.216 nan 8.360 nan 0.000 0.453 102 E N 0.218 120.416 120.200 -0.003 0.000 2.085 102 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 102 E C 2.115 178.711 176.600 -0.007 0.000 0.994 102 E CA 1.362 57.762 56.400 -0.000 0.000 0.801 102 E CB -0.158 29.542 29.700 -0.001 0.000 0.743 102 E HN 0.383 nan 8.360 nan 0.000 0.453 103 Q N 0.361 120.152 119.800 -0.015 0.000 2.079 103 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 103 Q C 2.161 178.155 176.000 -0.009 0.000 0.974 103 Q CA 1.333 57.125 55.803 -0.019 0.000 0.840 103 Q CB -0.107 28.617 28.738 -0.023 0.000 0.898 103 Q HN 0.256 nan 8.270 nan 0.000 0.430 104 A N 0.751 123.568 122.820 -0.006 0.000 1.933 104 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 104 A C 1.956 179.543 177.584 0.006 0.000 1.175 104 A CA 1.338 53.374 52.037 -0.001 0.000 0.628 104 A CB -0.620 18.378 19.000 -0.002 0.000 0.814 104 A HN 0.483 nan 8.150 nan 0.000 0.444 105 I N -0.414 120.160 120.570 0.008 0.000 2.315 105 I HA -0.228 3.941 4.170 -0.000 0.000 0.248 105 I C 2.902 179.038 176.117 0.031 0.000 1.117 105 I CA 0.940 62.250 61.300 0.018 0.000 1.404 105 I CB -0.290 37.721 38.000 0.020 0.000 1.071 105 I HN 0.346 nan 8.210 nan 0.000 0.419 106 A N 0.122 122.955 122.820 0.021 0.000 1.930 106 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 106 A C 2.229 179.838 177.584 0.042 0.000 1.175 106 A CA 1.325 53.375 52.037 0.022 0.000 0.627 106 A CB -0.517 18.472 19.000 -0.019 0.000 0.815 106 A HN 0.447 nan 8.150 nan 0.000 0.443 107 Q N -0.396 119.419 119.800 0.025 0.000 2.364 107 Q HA -0.080 4.259 4.340 -0.000 0.000 0.207 107 Q C 0.901 176.923 176.000 0.037 0.000 0.970 107 Q CA 0.916 56.736 55.803 0.028 0.000 0.888 107 Q CB -0.058 28.687 28.738 0.012 0.000 0.951 107 Q HN 0.559 nan 8.270 nan 0.000 0.469 108 N N -0.342 118.379 118.700 0.035 0.000 2.398 108 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 108 N C -0.158 175.356 175.510 0.006 0.000 1.122 108 N CA 0.331 53.389 53.050 0.014 0.000 0.866 108 N CB 0.086 38.572 38.487 -0.001 0.000 0.970 108 N HN 0.258 nan 8.380 nan 0.000 0.462 109 H N 1.088 120.123 119.070 -0.058 0.000 2.732 109 H HA 0.065 4.621 4.556 -0.000 0.000 0.351 109 H C -1.504 173.765 175.328 -0.099 0.000 1.090 109 H CA -1.117 54.861 56.048 -0.116 0.000 1.431 109 H CB 1.721 31.407 29.762 -0.126 0.000 1.447 109 H HN -0.060 nan 8.280 nan 0.000 0.582 110 P HA -0.107 nan 4.420 nan 0.000 0.219 110 P C 1.360 178.755 177.300 0.158 0.000 1.150 110 P CA 1.133 64.169 63.100 -0.106 0.000 0.814 110 P CB -0.039 31.532 31.700 -0.215 0.000 0.787 111 F N -0.855 119.220 119.950 0.207 0.000 2.120 111 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 111 F C 2.103 177.951 175.800 0.081 0.000 1.095 111 F CA 0.579 58.674 58.000 0.159 0.000 1.249 111 F CB -0.726 38.392 39.000 0.198 0.000 0.995 111 F HN -0.214 nan 8.300 nan 0.000 0.480 112 V N -0.516 119.568 119.914 0.283 0.000 2.446 112 V HA -0.217 3.902 4.120 -0.000 0.000 0.244 112 V C 2.030 178.180 176.094 0.093 0.000 1.039 112 V CA 1.307 63.693 62.300 0.142 0.000 1.045 112 V CB -0.801 31.085 31.823 0.105 0.000 0.681 112 V HN 0.277 nan 8.190 nan 0.000 0.459 113 Q N 0.610 120.461 119.800 0.085 0.000 2.082 113 Q HA -0.358 3.982 4.340 -0.000 0.000 0.211 113 Q C 2.411 178.435 176.000 0.041 0.000 1.002 113 Q CA 2.818 58.649 55.803 0.047 0.000 0.868 113 Q CB -0.282 28.472 28.738 0.028 0.000 0.931 113 Q HN 0.876 nan 8.270 nan 0.000 0.414 114 Q N -0.419 119.412 119.800 0.053 0.000 2.020 114 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 114 Q C 2.143 178.161 176.000 0.031 0.000 0.974 114 Q CA 1.211 57.037 55.803 0.039 0.000 0.829 114 Q CB -0.380 28.385 28.738 0.045 0.000 0.894 114 Q HN 0.290 nan 8.270 nan 0.000 0.433 115 A N 1.272 124.116 122.820 0.039 0.000 1.877 115 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 115 A C 2.128 179.720 177.584 0.013 0.000 1.186 115 A CA 1.342 53.392 52.037 0.021 0.000 0.620 115 A CB -0.459 18.552 19.000 0.018 0.000 0.822 115 A HN 0.359 nan 8.150 nan 0.000 0.443 116 L N -1.929 119.305 121.223 0.019 0.000 2.388 116 L HA 0.101 4.441 4.340 -0.000 0.000 0.209 116 L C 1.366 178.242 176.870 0.009 0.000 1.061 116 L CA -0.173 54.673 54.840 0.010 0.000 0.834 116 L CB -0.420 41.644 42.059 0.009 0.000 1.029 116 L HN 0.290 nan 8.230 nan 0.000 0.473 117 Q N 0.000 119.808 119.800 0.014 0.000 2.315 117 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 117 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 117 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481