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 3nof_1_B DATA FIRST_RESID 6 DATA SEQUENCE KSATIKVTDA SFATDVLSSN KPVLVDFWAT WCGPSKMVAP VLEEIATERA DATA SEQUENCE TDLTVAKLDV DTNPETARNF QVVSIPTLIL FKDGQPVKRI VGAKGKAALL DATA SEQUENCE RELSDVV 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.585 176.600 -0.025 0.000 0.988 6 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 6 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 7 S N 0.349 116.031 115.700 -0.030 0.000 2.632 7 S HA 0.594 5.067 4.470 0.004 0.000 0.271 7 S C 0.894 175.469 174.600 -0.041 0.000 1.260 7 S CA 0.003 58.178 58.200 -0.042 0.000 1.010 7 S CB 1.733 64.901 63.200 -0.053 0.000 0.965 7 S HN 0.393 nan 8.310 nan 0.000 0.534 8 A N 1.375 124.167 122.820 -0.046 0.000 2.072 8 A HA 0.216 4.538 4.320 0.004 0.000 0.216 8 A C 1.425 178.978 177.584 -0.051 0.000 1.156 8 A CA 0.820 52.831 52.037 -0.044 0.000 0.701 8 A CB -1.214 17.760 19.000 -0.042 0.000 0.816 8 A HN 1.029 nan 8.150 nan 0.000 0.458 9 T N -1.514 113.003 114.554 -0.062 0.000 2.828 9 T HA 0.540 4.892 4.350 0.004 0.000 0.290 9 T C -0.017 174.648 174.700 -0.057 0.000 1.019 9 T CA -0.495 61.563 62.100 -0.069 0.000 1.031 9 T CB 0.807 69.617 68.868 -0.097 0.000 1.001 9 T HN 0.026 nan 8.240 nan 0.000 0.531 10 I N 1.327 121.863 120.570 -0.057 0.000 2.336 10 I HA 0.361 4.533 4.170 0.004 0.000 0.292 10 I C 0.417 176.515 176.117 -0.031 0.000 0.991 10 I CA -1.016 60.256 61.300 -0.047 0.000 1.227 10 I CB 1.302 39.265 38.000 -0.062 0.000 1.366 10 I HN 0.833 nan 8.210 nan 0.000 0.466 11 K N 6.776 127.171 120.400 -0.008 0.000 2.273 11 K HA 0.430 4.752 4.320 0.004 0.000 0.287 11 K C -0.511 176.106 176.600 0.028 0.000 1.089 11 K CA -0.351 55.954 56.287 0.030 0.000 0.909 11 K CB 0.474 33.002 32.500 0.047 0.000 1.123 11 K HN 0.551 nan 8.250 nan 0.000 0.473 12 V N 0.986 120.921 119.914 0.034 0.000 2.834 12 V HA 0.679 4.801 4.120 0.004 0.000 0.313 12 V C -0.088 176.056 176.094 0.084 0.000 1.060 12 V CA -0.530 61.797 62.300 0.046 0.000 0.989 12 V CB 1.409 33.250 31.823 0.030 0.000 1.041 12 V HN 0.837 nan 8.190 nan 0.000 0.459 13 T N -1.716 112.901 114.554 0.105 0.000 2.887 13 T HA 0.435 4.788 4.350 0.004 0.000 0.292 13 T C 0.306 175.071 174.700 0.109 0.000 1.087 13 T CA -0.341 61.807 62.100 0.080 0.000 1.009 13 T CB 1.790 70.689 68.868 0.053 0.000 1.203 13 T HN 0.570 nan 8.240 nan 0.000 0.518 14 D N 0.639 121.072 120.400 0.055 0.000 2.158 14 D HA -0.084 4.558 4.640 0.004 0.000 0.197 14 D C 2.193 178.544 176.300 0.084 0.000 0.995 14 D CA 1.820 55.850 54.000 0.050 0.000 0.846 14 D CB -0.521 40.291 40.800 0.021 0.000 0.941 14 D HN 0.742 nan 8.370 nan 0.000 0.456 15 A N 0.518 123.379 122.820 0.068 0.000 1.929 15 A HA -0.094 4.228 4.320 0.004 0.000 0.216 15 A C 2.272 179.898 177.584 0.071 0.000 1.176 15 A CA 1.814 53.887 52.037 0.060 0.000 0.628 15 A CB -0.293 18.730 19.000 0.039 0.000 0.816 15 A HN 0.306 nan 8.150 nan 0.000 0.444 16 S N -2.039 113.709 115.700 0.080 0.000 2.501 16 S HA 0.035 4.507 4.470 0.004 0.000 0.220 16 S C 1.666 176.304 174.600 0.064 0.000 0.997 16 S CA 0.589 58.820 58.200 0.052 0.000 0.919 16 S CB -0.622 62.593 63.200 0.024 0.000 0.778 16 S HN 0.371 nan 8.310 nan 0.000 0.523 17 F N 3.010 122.938 119.950 -0.038 0.000 2.126 17 F HA 0.016 4.545 4.527 0.003 0.000 0.299 17 F C 2.556 178.313 175.800 -0.072 0.000 1.096 17 F CA 1.148 59.106 58.000 -0.070 0.000 1.255 17 F CB -0.695 38.285 39.000 -0.032 0.000 0.997 17 F HN 0.328 nan 8.300 nan 0.000 0.479 18 A N -1.021 121.882 122.820 0.138 0.000 1.972 18 A HA -0.155 4.167 4.320 0.004 0.000 0.219 18 A C 2.161 179.713 177.584 -0.054 0.000 1.169 18 A CA 2.210 54.280 52.037 0.055 0.000 0.635 18 A CB -1.233 17.818 19.000 0.085 0.000 0.810 18 A HN 0.429 nan 8.150 nan 0.000 0.446 19 T N 0.620 115.141 114.554 -0.055 0.000 2.735 19 T HA -0.092 4.260 4.350 0.004 0.000 0.256 19 T C 1.561 176.181 174.700 -0.132 0.000 1.042 19 T CA 1.442 63.500 62.100 -0.070 0.000 1.147 19 T CB -0.374 68.468 68.868 -0.043 0.000 0.865 19 T HN 0.811 nan 8.240 nan 0.000 0.421 20 D N 0.703 120.998 120.400 -0.175 0.000 2.349 20 D HA 0.060 4.702 4.640 0.004 0.000 0.215 20 D C 1.595 177.690 176.300 -0.342 0.000 1.016 20 D CA 0.286 54.161 54.000 -0.209 0.000 0.870 20 D CB -0.225 40.488 40.800 -0.145 0.000 0.917 20 D HN 0.330 nan 8.370 nan 0.000 0.524 21 V N 0.053 119.630 119.914 -0.562 0.000 2.870 21 V HA 0.111 4.233 4.120 0.004 0.000 0.232 21 V C 2.450 178.194 176.094 -0.583 0.000 1.161 21 V CA 0.092 61.915 62.300 -0.796 0.000 1.204 21 V CB -0.251 30.562 31.823 -1.684 0.000 1.003 21 V HN 0.080 nan 8.190 nan 0.000 0.499 22 L N 0.227 121.148 121.223 -0.502 0.000 2.291 22 L HA -0.011 4.331 4.340 0.004 0.000 0.214 22 L C 1.902 178.710 176.870 -0.103 0.000 1.120 22 L CA 1.155 55.861 54.840 -0.224 0.000 0.799 22 L CB -0.271 41.759 42.059 -0.049 0.000 0.925 22 L HN 0.292 nan 8.230 nan 0.000 0.446 23 S N -1.208 114.420 115.700 -0.120 0.000 2.557 23 S HA 0.049 4.521 4.470 0.004 0.000 0.223 23 S C 0.800 175.358 174.600 -0.069 0.000 0.969 23 S CA -0.164 57.997 58.200 -0.064 0.000 0.927 23 S CB 0.223 63.393 63.200 -0.050 0.000 0.806 23 S HN 0.270 nan 8.310 nan 0.000 0.489 24 S N 2.042 117.682 115.700 -0.100 0.000 2.572 24 S HA 0.172 4.644 4.470 0.004 0.000 0.279 24 S C 1.159 175.733 174.600 -0.043 0.000 1.341 24 S CA -0.472 57.678 58.200 -0.082 0.000 1.043 24 S CB 0.361 63.495 63.200 -0.110 0.000 0.887 24 S HN 0.318 nan 8.310 nan 0.000 0.516 25 N N 2.611 121.290 118.700 -0.034 0.000 2.207 25 N HA 0.001 4.743 4.740 0.004 0.000 0.182 25 N C 0.283 175.786 175.510 -0.013 0.000 1.020 25 N CA 0.778 53.817 53.050 -0.018 0.000 0.858 25 N CB -0.110 38.366 38.487 -0.017 0.000 0.991 25 N HN 0.719 nan 8.380 nan 0.000 0.427 26 K N 1.484 121.872 120.400 -0.020 0.000 2.090 26 K HA 0.429 4.751 4.320 0.004 0.000 0.249 26 K C -2.762 173.835 176.600 -0.005 0.000 0.995 26 K CA -1.835 54.445 56.287 -0.011 0.000 0.914 26 K CB 0.171 32.662 32.500 -0.015 0.000 1.057 26 K HN -0.230 nan 8.250 nan 0.000 0.462 27 P HA -0.038 nan 4.420 nan 0.000 0.265 27 P C -0.972 176.341 177.300 0.021 0.000 1.187 27 P CA -0.211 62.906 63.100 0.028 0.000 0.766 27 P CB 0.514 32.228 31.700 0.023 0.000 0.820 28 V N 4.345 124.293 119.914 0.055 0.000 2.525 28 V HA 0.249 4.371 4.120 0.004 0.000 0.299 28 V C -0.250 175.905 176.094 0.102 0.000 1.034 28 V CA -0.702 61.613 62.300 0.025 0.000 0.863 28 V CB 1.681 33.462 31.823 -0.070 0.000 0.999 28 V HN 0.346 nan 8.190 nan 0.000 0.423 29 L N 6.962 128.219 121.223 0.057 0.000 2.260 29 L HA 0.620 4.962 4.340 0.004 0.000 0.289 29 L C -0.383 176.533 176.870 0.077 0.000 1.057 29 L CA 0.323 55.212 54.840 0.082 0.000 0.811 29 L CB 1.354 43.434 42.059 0.035 0.000 1.184 29 L HN 0.451 nan 8.230 nan 0.000 0.429 30 V N 4.545 124.557 119.914 0.164 0.000 2.398 30 V HA 0.321 4.443 4.120 0.004 0.000 0.286 30 V C -0.550 175.602 176.094 0.097 0.000 1.026 30 V CA -0.648 61.702 62.300 0.083 0.000 0.868 30 V CB 1.565 33.485 31.823 0.162 0.000 0.982 30 V HN 0.734 nan 8.190 nan 0.000 0.443 31 D N 4.128 124.537 120.400 0.016 0.000 2.359 31 D HA 0.323 4.965 4.640 0.004 0.000 0.230 31 D C -0.758 175.619 176.300 0.128 0.000 1.118 31 D CA -0.269 53.792 54.000 0.102 0.000 0.844 31 D CB 0.542 41.356 40.800 0.023 0.000 1.059 31 D HN 0.254 nan 8.370 nan 0.000 0.493 32 F N 5.492 125.549 119.950 0.178 0.000 2.413 32 F HA 0.332 4.862 4.527 0.004 0.000 0.359 32 F C 0.239 176.135 175.800 0.160 0.000 1.122 32 F CA -0.524 57.568 58.000 0.153 0.000 1.160 32 F CB 0.353 39.406 39.000 0.088 0.000 1.146 32 F HN 0.297 nan 8.300 nan 0.000 0.514 33 W N 2.529 123.839 121.300 0.016 0.000 3.040 33 W HA 0.911 5.572 4.660 0.002 0.000 0.344 33 W C -1.890 174.496 176.519 -0.222 0.000 1.201 33 W CA -1.891 55.390 57.345 -0.106 0.000 1.119 33 W CB 1.415 30.813 29.460 -0.104 0.000 1.478 33 W HN 0.574 nan 8.180 nan 0.000 0.586 34 A N 0.793 123.300 122.820 -0.523 0.000 2.549 34 A HA 0.509 4.831 4.320 0.004 0.000 0.297 34 A C 0.523 177.671 177.584 -0.726 0.000 1.061 34 A CA 0.113 51.508 52.037 -1.070 0.000 0.690 34 A CB 1.186 19.177 19.000 -1.683 0.000 1.287 34 A HN 0.826 nan 8.150 nan 0.000 0.402 35 T N -1.421 112.754 114.554 -0.631 0.000 2.962 35 T HA -0.120 4.232 4.350 0.004 0.000 0.270 35 T C 1.275 175.966 174.700 -0.014 0.000 1.088 35 T CA 1.748 63.811 62.100 -0.063 0.000 1.127 35 T CB -0.424 68.468 68.868 0.039 0.000 0.883 35 T HN 0.962 nan 8.240 nan 0.000 0.493 36 W N 0.587 121.903 121.300 0.027 0.000 3.180 36 W HA 0.391 5.052 4.660 0.002 0.000 0.254 36 W C 0.528 177.079 176.519 0.053 0.000 1.318 36 W CA -1.219 56.146 57.345 0.033 0.000 1.608 36 W CB -1.239 28.224 29.460 0.005 0.000 1.124 36 W HN 0.234 nan 8.180 nan 0.000 0.694 37 C N 3.738 122.930 119.300 -0.180 0.000 2.373 37 C HA 0.542 5.004 4.460 0.004 0.000 0.354 37 C C 2.225 177.241 174.990 0.044 0.000 1.249 37 C CA 0.529 59.508 59.018 -0.066 0.000 1.784 37 C CB -0.017 27.540 27.740 -0.304 0.000 2.408 37 C HN 0.498 nan 8.230 nan 0.000 0.542 38 G N 6.418 115.277 108.800 0.098 0.000 2.476 38 G HA2 -0.136 3.826 3.960 0.004 0.000 0.218 38 G HA3 -0.136 3.826 3.960 0.004 0.000 0.218 38 G C -0.644 174.288 174.900 0.053 0.000 1.164 38 G CA 0.926 46.074 45.100 0.080 0.000 0.768 38 G HN 0.689 nan 8.290 nan 0.000 0.560 39 P HA -0.033 nan 4.420 nan 0.000 0.234 39 P C 2.014 179.323 177.300 0.016 0.000 1.162 39 P CA 1.372 64.488 63.100 0.027 0.000 0.759 39 P CB -0.100 31.617 31.700 0.028 0.000 0.813 40 S N -0.305 115.416 115.700 0.035 0.000 2.400 40 S HA -0.173 4.300 4.470 0.004 0.000 0.232 40 S C 1.749 176.323 174.600 -0.043 0.000 1.025 40 S CA 1.047 59.262 58.200 0.026 0.000 0.993 40 S CB -0.729 62.579 63.200 0.181 0.000 0.808 40 S HN 0.216 nan 8.310 nan 0.000 0.478 41 K N 0.457 120.851 120.400 -0.010 0.000 2.296 41 K HA 0.200 4.523 4.320 0.004 0.000 0.200 41 K C 2.095 178.671 176.600 -0.039 0.000 1.048 41 K CA 1.041 57.312 56.287 -0.027 0.000 0.966 41 K CB -0.203 32.299 32.500 0.004 0.000 0.754 41 K HN 0.517 nan 8.250 nan 0.000 0.466 42 M N -0.147 119.436 119.600 -0.029 0.000 2.248 42 M HA -0.068 4.414 4.480 0.004 0.000 0.265 42 M C 2.099 178.370 176.300 -0.048 0.000 1.079 42 M CA 0.994 56.276 55.300 -0.030 0.000 1.150 42 M CB -0.122 32.470 32.600 -0.013 0.000 1.366 42 M HN -0.134 nan 8.290 nan 0.000 0.433 43 V N 0.967 120.846 119.914 -0.059 0.000 2.453 43 V HA -0.163 3.960 4.120 0.004 0.000 0.247 43 V C 2.771 178.791 176.094 -0.123 0.000 1.048 43 V CA 1.799 64.053 62.300 -0.077 0.000 1.049 43 V CB -1.176 30.605 31.823 -0.069 0.000 0.672 43 V HN 0.469 nan 8.190 nan 0.000 0.457 44 A N 1.278 123.997 122.820 -0.169 0.000 1.865 44 A HA -0.142 4.180 4.320 0.004 0.000 0.217 44 A C 0.736 178.228 177.584 -0.153 0.000 1.191 44 A CA 2.255 54.159 52.037 -0.222 0.000 0.623 44 A CB -1.929 16.908 19.000 -0.271 0.000 0.826 44 A HN 0.581 nan 8.150 nan 0.000 0.444 45 P HA -0.025 nan 4.420 nan 0.000 0.225 45 P C 1.575 178.833 177.300 -0.070 0.000 1.156 45 P CA 0.987 64.037 63.100 -0.082 0.000 0.787 45 P CB -0.159 31.505 31.700 -0.060 0.000 0.802 46 V N 0.662 120.536 119.914 -0.068 0.000 2.261 46 V HA -0.213 3.909 4.120 0.004 0.000 0.246 46 V C 2.743 178.800 176.094 -0.061 0.000 1.047 46 V CA 1.641 63.908 62.300 -0.054 0.000 1.015 46 V CB -1.191 30.604 31.823 -0.046 0.000 0.642 46 V HN 0.022 nan 8.190 nan 0.000 0.446 47 L N -0.255 120.919 121.223 -0.082 0.000 2.141 47 L HA -0.158 4.184 4.340 0.004 0.000 0.209 47 L C 2.586 179.407 176.870 -0.082 0.000 1.094 47 L CA 1.450 56.240 54.840 -0.084 0.000 0.763 47 L CB -0.489 41.499 42.059 -0.118 0.000 0.908 47 L HN 0.387 nan 8.230 nan 0.000 0.437 48 E N 0.824 120.970 120.200 -0.090 0.000 2.077 48 E HA -0.225 4.128 4.350 0.004 0.000 0.193 48 E C 1.956 178.522 176.600 -0.057 0.000 0.989 48 E CA 1.423 57.777 56.400 -0.077 0.000 0.800 48 E CB 0.060 29.711 29.700 -0.082 0.000 0.746 48 E HN 0.402 nan 8.360 nan 0.000 0.452 49 E N -0.015 120.154 120.200 -0.052 0.000 2.051 49 E HA -0.178 4.174 4.350 0.004 0.000 0.192 49 E C 2.254 178.833 176.600 -0.036 0.000 0.991 49 E CA 1.426 57.802 56.400 -0.039 0.000 0.799 49 E CB -0.226 29.453 29.700 -0.035 0.000 0.748 49 E HN 0.367 nan 8.360 nan 0.000 0.449 50 I N 1.119 121.666 120.570 -0.037 0.000 2.226 50 I HA -0.282 3.891 4.170 0.004 0.000 0.245 50 I C 2.567 178.665 176.117 -0.032 0.000 1.100 50 I CA 0.976 62.258 61.300 -0.031 0.000 1.374 50 I CB -0.365 37.616 38.000 -0.030 0.000 1.057 50 I HN 0.095 nan 8.210 nan 0.000 0.413 51 A N 0.268 123.064 122.820 -0.040 0.000 1.933 51 A HA -0.182 4.140 4.320 0.004 0.000 0.218 51 A C 2.375 179.939 177.584 -0.035 0.000 1.175 51 A CA 2.368 54.381 52.037 -0.040 0.000 0.628 51 A CB -0.935 18.035 19.000 -0.050 0.000 0.814 51 A HN 0.384 nan 8.150 nan 0.000 0.444 52 T N -0.099 114.435 114.554 -0.034 0.000 2.732 52 T HA -0.086 4.266 4.350 0.004 0.000 0.261 52 T C 1.756 176.442 174.700 -0.024 0.000 1.040 52 T CA 1.604 63.686 62.100 -0.029 0.000 1.145 52 T CB -0.222 68.628 68.868 -0.029 0.000 0.866 52 T HN 0.663 nan 8.240 nan 0.000 0.427 53 E N 0.579 120.764 120.200 -0.024 0.000 2.208 53 E HA 0.029 4.381 4.350 0.004 0.000 0.193 53 E C 1.806 178.396 176.600 -0.018 0.000 0.988 53 E CA 0.577 56.966 56.400 -0.020 0.000 0.828 53 E CB 0.141 29.830 29.700 -0.019 0.000 0.763 53 E HN 0.189 nan 8.360 nan 0.000 0.478 54 R N -0.153 120.335 120.500 -0.019 0.000 2.546 54 R HA 0.307 4.649 4.340 0.004 0.000 0.320 54 R C 1.413 177.703 176.300 -0.018 0.000 1.021 54 R CA 0.281 56.371 56.100 -0.017 0.000 1.088 54 R CB 0.725 31.016 30.300 -0.015 0.000 1.278 54 R HN 0.037 nan 8.270 nan 0.000 0.557 55 A N 0.781 123.589 122.820 -0.020 0.000 1.958 55 A HA -0.201 4.122 4.320 0.004 0.000 0.221 55 A C 1.993 179.565 177.584 -0.019 0.000 1.178 55 A CA 2.032 54.056 52.037 -0.022 0.000 0.642 55 A CB -0.511 18.476 19.000 -0.022 0.000 0.816 55 A HN 0.170 nan 8.150 nan 0.000 0.453 56 T N -0.421 114.123 114.554 -0.016 0.000 2.867 56 T HA -0.089 4.263 4.350 0.004 0.000 0.268 56 T C 1.217 175.909 174.700 -0.013 0.000 1.057 56 T CA 1.518 63.610 62.100 -0.014 0.000 1.136 56 T CB -0.206 68.655 68.868 -0.012 0.000 0.874 56 T HN 0.558 nan 8.240 nan 0.000 0.466 57 D N -0.373 120.019 120.400 -0.012 0.000 2.417 57 D HA 0.265 4.908 4.640 0.004 0.000 0.207 57 D C -0.142 176.153 176.300 -0.009 0.000 1.075 57 D CA 0.078 54.072 54.000 -0.009 0.000 0.851 57 D CB 0.826 41.621 40.800 -0.008 0.000 0.976 57 D HN 0.214 nan 8.370 nan 0.000 0.505 58 L N 0.396 121.611 121.223 -0.013 0.000 2.513 58 L HA 0.305 4.647 4.340 0.004 0.000 0.261 58 L C -1.243 175.614 176.870 -0.022 0.000 0.945 58 L CA -0.189 54.643 54.840 -0.013 0.000 0.848 58 L CB 2.361 44.414 42.059 -0.010 0.000 1.334 58 L HN -0.342 nan 8.230 nan 0.000 0.407 59 T N 3.427 117.965 114.554 -0.027 0.000 2.867 59 T HA 0.699 5.051 4.350 0.004 0.000 0.282 59 T C -0.830 173.847 174.700 -0.039 0.000 1.000 59 T CA -0.352 61.724 62.100 -0.041 0.000 1.042 59 T CB 1.502 70.336 68.868 -0.057 0.000 0.973 59 T HN 0.386 nan 8.240 nan 0.000 0.465 60 V N 2.583 122.470 119.914 -0.046 0.000 2.409 60 V HA 0.770 4.892 4.120 0.004 0.000 0.291 60 V C 0.058 176.113 176.094 -0.064 0.000 1.020 60 V CA -0.811 61.461 62.300 -0.047 0.000 0.848 60 V CB 1.183 32.977 31.823 -0.050 0.000 0.990 60 V HN 1.076 nan 8.190 nan 0.000 0.430 61 A N 5.202 127.982 122.820 -0.066 0.000 2.380 61 A HA 0.889 5.211 4.320 0.004 0.000 0.315 61 A C -0.562 176.984 177.584 -0.064 0.000 1.101 61 A CA -0.851 51.139 52.037 -0.077 0.000 0.771 61 A CB 1.506 20.435 19.000 -0.118 0.000 1.287 61 A HN 0.753 nan 8.150 nan 0.000 0.436 62 K N 1.490 121.869 120.400 -0.036 0.000 2.345 62 K HA 0.497 4.819 4.320 0.004 0.000 0.255 62 K C -1.645 175.034 176.600 0.132 0.000 0.934 62 K CA -0.619 55.687 56.287 0.032 0.000 0.801 62 K CB 2.176 34.639 32.500 -0.062 0.000 1.137 62 K HN 0.457 nan 8.250 nan 0.000 0.424 63 L N 3.754 125.044 121.223 0.112 0.000 2.345 63 L HA 0.288 4.631 4.340 0.004 0.000 0.274 63 L C -0.968 175.869 176.870 -0.056 0.000 0.999 63 L CA -0.318 54.499 54.840 -0.038 0.000 0.849 63 L CB 1.156 42.965 42.059 -0.416 0.000 1.220 63 L HN 0.677 nan 8.230 nan 0.000 0.422 64 D N 3.786 124.097 120.400 -0.149 0.000 2.342 64 D HA 0.020 4.662 4.640 0.004 0.000 0.260 64 D C 1.426 177.521 176.300 -0.342 0.000 1.278 64 D CA -0.109 53.520 54.000 -0.618 0.000 0.910 64 D CB 1.257 41.763 40.800 -0.489 0.000 1.079 64 D HN 0.493 nan 8.370 nan 0.000 0.496 65 V N 1.515 121.240 119.914 -0.315 0.000 2.759 65 V HA -0.123 3.999 4.120 0.004 0.000 0.256 65 V C 1.347 177.410 176.094 -0.051 0.000 1.080 65 V CA 1.197 63.452 62.300 -0.074 0.000 1.101 65 V CB -0.259 31.584 31.823 0.034 0.000 0.698 65 V HN 0.274 nan 8.190 nan 0.000 0.477 66 D N 1.643 121.975 120.400 -0.114 0.000 2.264 66 D HA -0.058 4.584 4.640 0.004 0.000 0.208 66 D C 2.096 178.381 176.300 -0.026 0.000 0.966 66 D CA 2.013 56.006 54.000 -0.011 0.000 0.864 66 D CB 0.004 40.796 40.800 -0.015 0.000 0.933 66 D HN 0.806 nan 8.370 nan 0.000 0.499 67 T N -3.907 110.609 114.554 -0.063 0.000 3.043 67 T HA 0.173 4.525 4.350 0.004 0.000 0.272 67 T C 0.512 175.201 174.700 -0.019 0.000 0.990 67 T CA -0.457 61.624 62.100 -0.032 0.000 0.897 67 T CB 0.408 69.257 68.868 -0.032 0.000 1.111 67 T HN -0.152 nan 8.240 nan 0.000 0.529 68 N N 2.468 121.155 118.700 -0.023 0.000 2.765 68 N HA 0.233 4.975 4.740 0.004 0.000 0.277 68 N C -2.372 173.147 175.510 0.015 0.000 1.750 68 N CA -1.037 52.010 53.050 -0.006 0.000 0.827 68 N CB 2.091 40.568 38.487 -0.016 0.000 1.200 68 N HN 0.253 nan 8.380 nan 0.000 0.494 69 P HA -0.040 nan 4.420 nan 0.000 0.225 69 P C 0.794 178.112 177.300 0.030 0.000 1.156 69 P CA 0.941 64.061 63.100 0.033 0.000 0.787 69 P CB 0.777 32.492 31.700 0.024 0.000 0.802 70 E N -0.108 120.101 120.200 0.015 0.000 2.072 70 E HA -0.089 4.263 4.350 0.004 0.000 0.191 70 E C 1.964 178.567 176.600 0.005 0.000 0.985 70 E CA 1.505 57.907 56.400 0.003 0.000 0.801 70 E CB -0.677 29.021 29.700 -0.003 0.000 0.750 70 E HN 0.222 nan 8.360 nan 0.000 0.452 71 T N 0.911 115.466 114.554 0.000 0.000 2.821 71 T HA -0.099 4.253 4.350 0.004 0.000 0.267 71 T C 2.001 176.853 174.700 0.255 0.000 1.046 71 T CA 1.035 63.139 62.100 0.006 0.000 1.139 71 T CB -0.174 68.520 68.868 -0.290 0.000 0.871 71 T HN 0.236 nan 8.240 nan 0.000 0.454 72 A N 1.878 124.845 122.820 0.245 0.000 1.902 72 A HA -0.122 4.200 4.320 0.004 0.000 0.217 72 A C 2.294 179.903 177.584 0.042 0.000 1.181 72 A CA 1.789 53.939 52.037 0.188 0.000 0.623 72 A CB -0.589 18.521 19.000 0.184 0.000 0.818 72 A HN 0.436 nan 8.150 nan 0.000 0.443 73 R N -0.300 120.219 120.500 0.032 0.000 2.081 73 R HA -0.158 4.184 4.340 0.004 0.000 0.235 73 R C 1.508 177.769 176.300 -0.065 0.000 1.131 73 R CA 1.772 57.862 56.100 -0.015 0.000 0.960 73 R CB -0.329 29.962 30.300 -0.016 0.000 0.856 73 R HN 0.480 nan 8.270 nan 0.000 0.436 74 N N -0.164 118.482 118.700 -0.090 0.000 2.381 74 N HA -0.128 4.615 4.740 0.004 0.000 0.182 74 N C 0.458 175.663 175.510 -0.509 0.000 1.025 74 N CA 1.038 53.923 53.050 -0.275 0.000 0.888 74 N CB -0.036 38.254 38.487 -0.328 0.000 0.965 74 N HN 0.227 nan 8.380 nan 0.000 0.438 75 F N 0.726 120.633 119.950 -0.073 0.000 2.639 75 F HA 0.234 4.763 4.527 0.003 0.000 0.300 75 F C 0.331 176.032 175.800 -0.165 0.000 1.109 75 F CA -0.307 57.625 58.000 -0.113 0.000 1.335 75 F CB -0.222 38.679 39.000 -0.164 0.000 1.014 75 F HN -0.154 nan 8.300 nan 0.000 0.537 76 Q N -0.162 119.604 119.800 -0.057 0.000 2.453 76 Q HA -0.174 4.168 4.340 0.004 0.000 0.294 76 Q C -0.325 175.635 176.000 -0.067 0.000 1.295 76 Q CA 0.022 55.793 55.803 -0.053 0.000 0.853 76 Q CB -1.967 26.747 28.738 -0.041 0.000 1.193 76 Q HN 0.154 nan 8.270 nan 0.000 0.461 77 V N 0.900 120.748 119.914 -0.110 0.000 2.572 77 V HA 0.097 4.219 4.120 0.004 0.000 0.291 77 V C 1.270 177.343 176.094 -0.034 0.000 1.039 77 V CA 0.845 63.066 62.300 -0.131 0.000 1.055 77 V CB 1.354 33.034 31.823 -0.238 0.000 0.969 77 V HN 0.411 nan 8.190 nan 0.000 0.482 78 V N 1.096 121.003 119.914 -0.012 0.000 3.426 78 V HA 0.410 4.532 4.120 0.004 0.000 0.271 78 V C 0.491 176.619 176.094 0.056 0.000 1.530 78 V CA 0.335 62.651 62.300 0.026 0.000 1.021 78 V CB 0.668 32.500 31.823 0.015 0.000 0.824 78 V HN 0.643 nan 8.190 nan 0.000 0.432 79 S N 0.904 116.632 115.700 0.047 0.000 2.513 79 S HA 0.834 5.306 4.470 0.004 0.000 0.299 79 S C -1.036 173.606 174.600 0.070 0.000 1.087 79 S CA -0.549 57.692 58.200 0.067 0.000 1.012 79 S CB 1.546 64.774 63.200 0.046 0.000 1.044 79 S HN 0.275 nan 8.310 nan 0.000 0.485 80 I N 5.310 125.926 120.570 0.077 0.000 2.465 80 I HA 0.464 4.636 4.170 0.004 0.000 0.291 80 I C -2.205 173.935 176.117 0.039 0.000 1.014 80 I CA -2.385 58.938 61.300 0.038 0.000 1.093 80 I CB 1.561 39.510 38.000 -0.085 0.000 1.267 80 I HN 0.493 nan 8.210 nan 0.000 0.431 81 P HA 0.323 nan 4.420 nan 0.000 0.281 81 P C -0.628 176.734 177.300 0.104 0.000 1.249 81 P CA -0.203 62.957 63.100 0.100 0.000 0.810 81 P CB 1.222 32.984 31.700 0.103 0.000 1.008 82 T N 2.221 116.869 114.554 0.158 0.000 2.812 82 T HA 0.511 4.863 4.350 0.004 0.000 0.282 82 T C -0.331 174.512 174.700 0.238 0.000 0.990 82 T CA -0.273 61.904 62.100 0.127 0.000 0.960 82 T CB 0.467 69.349 68.868 0.023 0.000 0.948 82 T HN 0.148 nan 8.240 nan 0.000 0.438 83 L N 4.282 125.602 121.223 0.162 0.000 2.313 83 L HA 0.637 4.979 4.340 0.004 0.000 0.283 83 L C -0.455 176.497 176.870 0.138 0.000 1.013 83 L CA -0.440 54.510 54.840 0.184 0.000 0.816 83 L CB 1.360 43.478 42.059 0.098 0.000 1.236 83 L HN 0.549 nan 8.230 nan 0.000 0.419 84 I N 3.864 124.554 120.570 0.200 0.000 2.465 84 I HA 0.337 4.509 4.170 0.004 0.000 0.291 84 I C -0.911 175.208 176.117 0.004 0.000 1.014 84 I CA -0.818 60.489 61.300 0.011 0.000 1.093 84 I CB 2.204 40.154 38.000 -0.084 0.000 1.267 84 I HN 0.344 nan 8.210 nan 0.000 0.431 85 L N 7.058 128.217 121.223 -0.106 0.000 2.264 85 L HA 0.502 4.844 4.340 0.004 0.000 0.289 85 L C -1.127 175.648 176.870 -0.159 0.000 1.044 85 L CA 0.307 55.126 54.840 -0.034 0.000 0.807 85 L CB 0.366 42.409 42.059 -0.026 0.000 1.192 85 L HN 0.236 nan 8.230 nan 0.000 0.425 86 F N 4.421 124.362 119.950 -0.015 0.000 2.422 86 F HA 0.578 5.107 4.527 0.004 0.000 0.333 86 F C 0.246 176.038 175.800 -0.014 0.000 1.095 86 F CA -0.466 57.526 58.000 -0.013 0.000 1.038 86 F CB 1.426 40.398 39.000 -0.048 0.000 1.156 86 F HN 0.293 nan 8.300 nan 0.000 0.483 87 K N 1.421 121.927 120.400 0.176 0.000 2.507 87 K HA 0.215 4.537 4.320 0.004 0.000 0.251 87 K C -1.105 175.564 176.600 0.114 0.000 0.943 87 K CA -0.822 55.530 56.287 0.108 0.000 0.794 87 K CB 1.784 34.319 32.500 0.058 0.000 1.188 87 K HN 0.631 nan 8.250 nan 0.000 0.428 88 D N 1.995 122.446 120.400 0.085 0.000 2.708 88 D HA -0.192 4.450 4.640 0.004 0.000 0.236 88 D C 0.685 177.048 176.300 0.106 0.000 1.146 88 D CA 1.994 56.036 54.000 0.071 0.000 0.662 88 D CB -0.963 39.870 40.800 0.055 0.000 1.059 88 D HN 1.012 nan 8.370 nan 0.000 0.428 89 G N -0.998 107.888 108.800 0.143 0.000 2.184 89 G HA2 -0.315 3.647 3.960 0.004 0.000 0.264 89 G HA3 -0.315 3.647 3.960 0.004 0.000 0.264 89 G C -0.006 175.108 174.900 0.356 0.000 0.975 89 G CA 0.676 45.897 45.100 0.203 0.000 0.642 89 G HN 0.573 nan 8.290 nan 0.000 0.536 90 Q N 0.340 120.340 119.800 0.333 0.000 2.365 90 Q HA 0.451 4.793 4.340 0.004 0.000 0.269 90 Q C -2.766 173.311 176.000 0.128 0.000 1.061 90 Q CA -2.099 53.860 55.803 0.260 0.000 0.816 90 Q CB 2.881 31.700 28.738 0.134 0.000 1.325 90 Q HN 0.258 nan 8.270 nan 0.000 0.446 91 P HA 0.005 nan 4.420 nan 0.000 0.271 91 P C 0.499 177.684 177.300 -0.192 0.000 1.216 91 P CA 0.045 62.861 63.100 -0.473 0.000 0.771 91 P CB 0.905 32.373 31.700 -0.387 0.000 0.864 92 V N 0.017 119.817 119.914 -0.190 0.000 3.562 92 V HA 0.389 4.511 4.120 0.004 0.000 0.270 92 V C 0.471 176.516 176.094 -0.082 0.000 1.418 92 V CA 0.498 62.745 62.300 -0.088 0.000 1.033 92 V CB -0.429 31.368 31.823 -0.044 0.000 0.820 92 V HN 0.469 nan 8.190 nan 0.000 0.441 93 K N 0.773 121.104 120.400 -0.115 0.000 2.542 93 K HA 0.598 4.920 4.320 0.004 0.000 0.259 93 K C -1.326 175.221 176.600 -0.089 0.000 0.932 93 K CA -0.671 55.571 56.287 -0.075 0.000 0.820 93 K CB 2.782 35.254 32.500 -0.046 0.000 1.345 93 K HN 0.237 nan 8.250 nan 0.000 0.432 94 R N 4.602 125.067 120.500 -0.059 0.000 2.480 94 R HA 0.512 4.854 4.340 0.004 0.000 0.306 94 R C -1.214 175.075 176.300 -0.018 0.000 0.958 94 R CA -0.563 55.510 56.100 -0.046 0.000 0.861 94 R CB 0.985 31.256 30.300 -0.048 0.000 1.171 94 R HN 0.579 nan 8.270 nan 0.000 0.445 95 I N 4.568 125.138 120.570 0.001 0.000 2.418 95 I HA 0.309 4.481 4.170 0.004 0.000 0.287 95 I C -0.687 175.443 176.117 0.023 0.000 1.008 95 I CA -1.000 60.307 61.300 0.011 0.000 1.104 95 I CB 2.165 40.174 38.000 0.016 0.000 1.264 95 I HN 0.239 nan 8.210 nan 0.000 0.438 96 V N 5.564 125.489 119.914 0.019 0.000 2.417 96 V HA 0.896 5.018 4.120 0.004 0.000 0.291 96 V C 0.481 176.592 176.094 0.028 0.000 1.024 96 V CA -0.224 62.092 62.300 0.026 0.000 0.861 96 V CB 0.944 32.778 31.823 0.018 0.000 0.985 96 V HN 1.074 nan 8.190 nan 0.000 0.436 97 G N 4.034 112.855 108.800 0.037 0.000 2.663 97 G HA2 0.314 4.276 3.960 0.004 0.000 0.686 97 G HA3 0.314 4.276 3.960 0.004 0.000 0.686 97 G C -0.297 174.619 174.900 0.028 0.000 1.288 97 G CA -0.397 44.723 45.100 0.033 0.000 0.836 97 G HN 1.556 nan 8.290 nan 0.000 0.584 98 A N 0.444 123.278 122.820 0.023 0.000 2.343 98 A HA 0.663 4.985 4.320 0.004 0.000 0.305 98 A C 1.153 178.743 177.584 0.009 0.000 1.308 98 A CA 0.204 52.249 52.037 0.013 0.000 0.949 98 A CB 0.423 19.429 19.000 0.010 0.000 1.148 98 A HN 0.593 nan 8.150 nan 0.000 0.545 99 K N 1.952 122.356 120.400 0.006 0.000 2.361 99 K HA 0.265 4.587 4.320 0.004 0.000 0.194 99 K C 0.943 177.543 176.600 0.000 0.000 1.032 99 K CA 0.849 57.139 56.287 0.005 0.000 1.048 99 K CB 0.066 32.568 32.500 0.004 0.000 0.842 99 K HN 1.486 nan 8.250 nan 0.000 0.526 100 G N 1.817 110.615 108.800 -0.004 0.000 2.730 100 G HA2 -0.266 3.696 3.960 0.004 0.000 0.686 100 G HA3 -0.266 3.696 3.960 0.004 0.000 0.686 100 G C 0.395 175.289 174.900 -0.010 0.000 1.343 100 G CA 0.007 45.102 45.100 -0.008 0.000 0.826 100 G HN 0.107 nan 8.290 nan 0.000 0.582 101 K N 0.397 120.790 120.400 -0.013 0.000 2.026 101 K HA 0.068 4.390 4.320 0.004 0.000 0.208 101 K C 2.970 179.564 176.600 -0.011 0.000 1.048 101 K CA 2.254 58.532 56.287 -0.015 0.000 0.929 101 K CB -0.376 32.113 32.500 -0.017 0.000 0.713 101 K HN 1.077 nan 8.250 nan 0.000 0.439 102 A N 1.004 123.818 122.820 -0.009 0.000 1.908 102 A HA -0.131 4.191 4.320 0.004 0.000 0.218 102 A C 2.310 179.890 177.584 -0.006 0.000 1.181 102 A CA 2.001 54.034 52.037 -0.007 0.000 0.627 102 A CB -0.803 18.194 19.000 -0.006 0.000 0.818 102 A HN 0.501 nan 8.150 nan 0.000 0.445 103 A N -0.611 122.206 122.820 -0.005 0.000 1.930 103 A HA 0.056 4.378 4.320 0.004 0.000 0.217 103 A C 2.186 179.768 177.584 -0.003 0.000 1.175 103 A CA 1.316 53.351 52.037 -0.003 0.000 0.627 103 A CB -0.512 18.487 19.000 -0.001 0.000 0.815 103 A HN 0.458 nan 8.150 nan 0.000 0.443 104 L N -0.582 120.639 121.223 -0.005 0.000 2.017 104 L HA -0.172 4.170 4.340 0.004 0.000 0.208 104 L C 2.562 179.429 176.870 -0.006 0.000 1.073 104 L CA 1.132 55.970 54.840 -0.005 0.000 0.745 104 L CB -0.470 41.585 42.059 -0.007 0.000 0.894 104 L HN 0.387 nan 8.230 nan 0.000 0.432 105 L N -0.705 120.513 121.223 -0.008 0.000 2.081 105 L HA -0.270 4.072 4.340 0.004 0.000 0.212 105 L C 2.841 179.707 176.870 -0.006 0.000 1.080 105 L CA 1.352 56.187 54.840 -0.008 0.000 0.754 105 L CB -0.506 41.548 42.059 -0.009 0.000 0.893 105 L HN 0.258 nan 8.230 nan 0.000 0.433 106 R N -0.041 120.456 120.500 -0.005 0.000 2.070 106 R HA -0.179 4.163 4.340 0.004 0.000 0.233 106 R C 2.153 178.451 176.300 -0.004 0.000 1.137 106 R CA 1.496 57.594 56.100 -0.004 0.000 0.945 106 R CB -0.330 29.968 30.300 -0.003 0.000 0.845 106 R HN 0.375 nan 8.270 nan 0.000 0.430 107 E N 0.607 120.805 120.200 -0.004 0.000 2.209 107 E HA -0.145 4.207 4.350 0.004 0.000 0.196 107 E C 1.650 178.248 176.600 -0.004 0.000 0.993 107 E CA 0.850 57.247 56.400 -0.004 0.000 0.819 107 E CB 0.048 29.746 29.700 -0.003 0.000 0.745 107 E HN 0.293 nan 8.360 nan 0.000 0.477 108 L N 0.030 121.250 121.223 -0.004 0.000 2.558 108 L HA 0.011 4.353 4.340 0.004 0.000 0.225 108 L C 2.238 179.106 176.870 -0.003 0.000 1.128 108 L CA 0.378 55.216 54.840 -0.003 0.000 0.868 108 L CB -0.003 42.054 42.059 -0.004 0.000 1.006 108 L HN 0.148 nan 8.230 nan 0.000 0.454 109 S N -1.649 114.048 115.700 -0.004 0.000 2.404 109 S HA -0.102 4.370 4.470 0.004 0.000 0.223 109 S C 1.491 176.089 174.600 -0.003 0.000 1.040 109 S CA 0.455 58.653 58.200 -0.004 0.000 0.957 109 S CB -0.246 62.952 63.200 -0.004 0.000 0.826 109 S HN 0.220 nan 8.310 nan 0.000 0.491 110 D N 0.973 121.371 120.400 -0.003 0.000 2.357 110 D HA -0.038 4.604 4.640 0.004 0.000 0.216 110 D C 1.500 177.798 176.300 -0.003 0.000 0.973 110 D CA 1.081 55.079 54.000 -0.003 0.000 0.912 110 D CB 0.112 40.909 40.800 -0.004 0.000 0.900 110 D HN 0.418 nan 8.370 nan 0.000 0.501 111 V N -1.590 118.322 119.914 -0.003 0.000 4.178 111 V HA 0.164 4.286 4.120 0.004 0.000 0.173 111 V C 0.806 176.900 176.094 -0.000 0.000 1.265 111 V CA 0.385 62.684 62.300 -0.002 0.000 1.269 111 V CB 0.078 31.899 31.823 -0.004 0.000 1.466 111 V HN -0.067 nan 8.190 nan 0.000 0.573 112 V N 0.000 119.914 119.914 0.000 0.000 2.409 112 V HA 0.000 4.122 4.120 0.004 0.000 0.244 112 V CA 0.000 62.301 62.300 0.001 0.000 1.235 112 V CB 0.000 31.824 31.823 0.002 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556