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 3kc4_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 V N 4.329 124.177 119.914 -0.109 0.000 2.483 2 V HA 0.961 5.081 4.120 -0.000 0.000 0.295 2 V C -1.058 174.972 176.094 -0.107 0.000 1.035 2 V CA 0.275 62.486 62.300 -0.148 0.000 0.896 2 V CB 1.913 33.568 31.823 -0.280 0.000 0.986 2 V HN 0.958 nan 8.190 nan 0.000 0.447 3 T N 8.033 122.537 114.554 -0.084 0.000 2.879 3 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 3 T C -0.296 174.376 174.700 -0.047 0.000 0.993 3 T CA -0.233 61.836 62.100 -0.053 0.000 0.975 3 T CB 1.157 70.003 68.868 -0.036 0.000 0.981 3 T HN 0.856 nan 8.240 nan 0.000 0.439 4 I N 2.185 122.741 120.570 -0.023 0.000 2.428 4 I HA 0.814 4.984 4.170 -0.000 0.000 0.289 4 I C -0.009 176.109 176.117 0.001 0.000 1.019 4 I CA -0.638 60.667 61.300 0.008 0.000 1.351 4 I CB 0.687 38.724 38.000 0.062 0.000 1.412 4 I HN 0.720 nan 8.210 nan 0.000 0.513 5 R N 4.817 125.317 120.500 -0.001 0.000 2.728 5 R HA 0.618 4.958 4.340 -0.000 0.000 0.274 5 R C -1.901 174.373 176.300 -0.043 0.000 1.030 5 R CA -1.138 54.939 56.100 -0.037 0.000 0.876 5 R CB 1.096 31.370 30.300 -0.043 0.000 1.259 5 R HN 0.648 nan 8.270 nan 0.000 0.468 6 L N 0.619 121.766 121.223 -0.127 0.000 2.399 6 L HA 0.840 5.180 4.340 -0.000 0.000 0.265 6 L C -0.038 176.722 176.870 -0.183 0.000 1.089 6 L CA -0.719 54.003 54.840 -0.197 0.000 0.802 6 L CB 1.606 43.343 42.059 -0.536 0.000 1.180 6 L HN 0.918 nan 8.230 nan 0.000 0.454 7 A N 1.354 124.115 122.820 -0.097 0.000 2.587 7 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 7 A C -1.031 176.700 177.584 0.246 0.000 1.087 7 A CA -0.767 51.289 52.037 0.032 0.000 0.692 7 A CB 1.586 20.656 19.000 0.118 0.000 1.291 7 A HN 0.573 nan 8.150 nan 0.000 0.407 8 R N -0.055 120.658 120.500 0.354 0.000 2.679 8 R HA 0.344 4.684 4.340 -0.000 0.000 0.268 8 R C 0.383 177.008 176.300 0.541 0.000 1.044 8 R CA 1.007 57.427 56.100 0.534 0.000 1.105 8 R CB 0.003 30.511 30.300 0.346 0.000 0.989 8 R HN 0.927 nan 8.270 nan 0.000 0.447 9 H N 0.598 119.902 119.070 0.390 0.000 3.710 9 H HA 0.322 4.878 4.556 -0.000 0.000 0.245 9 H C 0.068 175.502 175.328 0.176 0.000 1.011 9 H CA 0.737 56.967 56.048 0.304 0.000 1.098 9 H CB 0.176 30.194 29.762 0.427 0.000 1.406 9 H HN 0.591 nan 8.280 nan 0.000 0.657 10 G N 0.802 109.710 108.800 0.179 0.000 2.522 10 G HA2 0.545 4.505 3.960 -0.000 0.000 0.304 10 G HA3 0.545 4.505 3.960 -0.000 0.000 0.304 10 G C 0.073 175.018 174.900 0.074 0.000 1.210 10 G CA -0.018 45.110 45.100 0.046 0.000 0.960 10 G HN 0.454 nan 8.290 nan 0.000 0.497 11 A N -0.134 122.707 122.820 0.035 0.000 2.307 11 A HA 0.369 4.689 4.320 -0.000 0.000 0.271 11 A C 1.039 178.648 177.584 0.042 0.000 1.188 11 A CA -0.042 52.017 52.037 0.038 0.000 0.810 11 A CB 0.052 19.063 19.000 0.017 0.000 1.123 11 A HN 0.633 nan 8.150 nan 0.000 0.509 12 K N 0.604 121.025 120.400 0.035 0.000 2.416 12 K HA 0.042 4.362 4.320 -0.000 0.000 0.283 12 K C -0.534 176.080 176.600 0.023 0.000 1.037 12 K CA 0.364 56.670 56.287 0.032 0.000 0.995 12 K CB -0.039 32.477 32.500 0.026 0.000 0.938 12 K HN 0.583 nan 8.250 nan 0.000 0.475 13 K N 2.219 122.634 120.400 0.024 0.000 3.419 13 K HA -0.240 4.080 4.320 -0.000 0.000 0.272 13 K C -0.527 176.077 176.600 0.006 0.000 0.973 13 K CA 0.782 57.078 56.287 0.015 0.000 0.749 13 K CB -0.990 31.518 32.500 0.013 0.000 1.403 13 K HN 0.721 nan 8.250 nan 0.000 0.456 14 R N 0.020 120.521 120.500 0.001 0.000 3.025 14 R HA 0.102 4.442 4.340 -0.000 0.000 0.235 14 R C -3.089 173.197 176.300 -0.023 0.000 1.493 14 R CA -0.920 55.175 56.100 -0.007 0.000 0.923 14 R CB 0.900 31.202 30.300 0.003 0.000 1.467 14 R HN -0.108 nan 8.270 nan 0.000 0.395 15 P HA 0.273 nan 4.420 nan 0.000 0.301 15 P C -1.249 175.940 177.300 -0.185 0.000 1.348 15 P CA -0.339 62.620 63.100 -0.236 0.000 0.826 15 P CB 0.855 32.278 31.700 -0.463 0.000 0.945 16 F N 4.105 123.885 119.950 -0.284 0.000 2.523 16 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 16 F C -0.756 174.978 175.800 -0.110 0.000 1.061 16 F CA -0.462 57.404 58.000 -0.225 0.000 0.967 16 F CB 1.561 40.373 39.000 -0.314 0.000 1.218 16 F HN 0.268 nan 8.300 nan 0.000 0.480 17 Y N 0.816 121.285 120.300 0.282 0.000 2.638 17 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 17 Y C -1.103 175.108 175.900 0.519 0.000 1.084 17 Y CA -1.199 57.121 58.100 0.367 0.000 1.068 17 Y CB 2.288 40.885 38.460 0.228 0.000 1.294 17 Y HN 0.487 nan 8.280 nan 0.000 0.480 18 Q N -0.016 120.180 119.800 0.661 0.000 2.421 18 Q HA 0.590 4.930 4.340 -0.000 0.000 0.280 18 Q C -1.675 174.559 176.000 0.390 0.000 1.085 18 Q CA -1.002 55.122 55.803 0.535 0.000 0.807 18 Q CB 1.891 30.864 28.738 0.393 0.000 1.405 18 Q HN 0.424 nan 8.270 nan 0.000 0.419 19 V N 1.224 121.387 119.914 0.414 0.000 2.686 19 V HA 0.783 4.903 4.120 -0.000 0.000 0.295 19 V C -0.759 175.460 176.094 0.209 0.000 1.057 19 V CA -0.464 61.999 62.300 0.273 0.000 1.012 19 V CB 1.527 33.532 31.823 0.303 0.000 1.006 19 V HN 0.723 nan 8.190 nan 0.000 0.477 20 V N 6.074 126.070 119.914 0.136 0.000 2.962 20 V HA 0.615 4.735 4.120 -0.000 0.000 0.313 20 V C -0.777 175.358 176.094 0.069 0.000 1.099 20 V CA -0.450 61.911 62.300 0.101 0.000 0.971 20 V CB 2.681 34.557 31.823 0.088 0.000 1.028 20 V HN 0.738 nan 8.190 nan 0.000 0.430 21 V N 5.244 125.183 119.914 0.042 0.000 2.350 21 V HA 0.913 5.033 4.120 -0.000 0.000 0.276 21 V C 0.341 176.406 176.094 -0.048 0.000 1.028 21 V CA 0.455 62.728 62.300 -0.044 0.000 0.860 21 V CB 0.489 32.248 31.823 -0.106 0.000 0.990 21 V HN 1.231 nan 8.190 nan 0.000 0.453 22 A N 3.968 126.748 122.820 -0.066 0.000 2.599 22 A HA 0.784 5.104 4.320 -0.000 0.000 0.290 22 A C -1.565 175.977 177.584 -0.070 0.000 1.101 22 A CA -0.778 51.231 52.037 -0.046 0.000 0.674 22 A CB 1.527 20.522 19.000 -0.008 0.000 1.277 22 A HN 0.654 nan 8.150 nan 0.000 0.419 23 D N 0.098 120.464 120.400 -0.057 0.000 2.277 23 D HA 0.497 5.136 4.640 -0.000 0.000 0.250 23 D C 1.502 177.777 176.300 -0.043 0.000 1.032 23 D CA 0.507 54.472 54.000 -0.059 0.000 0.947 23 D CB 1.531 42.299 40.800 -0.054 0.000 1.159 23 D HN 0.495 nan 8.370 nan 0.000 0.460 24 S N 0.875 116.551 115.700 -0.041 0.000 2.383 24 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 24 S C 1.734 176.318 174.600 -0.026 0.000 1.026 24 S CA 0.534 58.715 58.200 -0.032 0.000 0.981 24 S CB -0.089 63.093 63.200 -0.030 0.000 0.818 24 S HN 0.315 nan 8.310 nan 0.000 0.472 25 R N 2.196 122.681 120.500 -0.025 0.000 2.091 25 R HA 0.046 4.386 4.340 -0.000 0.000 0.238 25 R C 0.910 177.198 176.300 -0.019 0.000 1.136 25 R CA 0.632 56.720 56.100 -0.021 0.000 0.959 25 R CB -1.445 28.842 30.300 -0.020 0.000 0.856 25 R HN 0.557 nan 8.270 nan 0.000 0.437 26 N N 1.802 120.490 118.700 -0.020 0.000 2.423 26 N HA 0.003 4.742 4.740 -0.000 0.000 0.275 26 N C -0.810 174.689 175.510 -0.018 0.000 1.283 26 N CA 0.042 53.081 53.050 -0.018 0.000 0.932 26 N CB 0.546 39.023 38.487 -0.017 0.000 1.185 26 N HN 0.104 nan 8.380 nan 0.000 0.483 27 A N 3.730 126.540 122.820 -0.016 0.000 2.445 27 A HA 0.148 4.468 4.320 -0.000 0.000 0.242 27 A C 0.334 177.910 177.584 -0.013 0.000 1.075 27 A CA -0.462 51.566 52.037 -0.015 0.000 0.777 27 A CB 0.294 19.287 19.000 -0.012 0.000 1.013 27 A HN 0.846 nan 8.150 nan 0.000 0.493 28 R N 1.344 121.836 120.500 -0.013 0.000 2.522 28 R HA 0.200 4.540 4.340 -0.000 0.000 0.284 28 R C 0.059 176.362 176.300 0.005 0.000 1.032 28 R CA 1.143 57.240 56.100 -0.005 0.000 1.049 28 R CB -0.173 30.118 30.300 -0.014 0.000 0.956 28 R HN 0.813 nan 8.270 nan 0.000 0.422 29 N N 0.871 119.574 118.700 0.005 0.000 1.926 29 N HA 0.100 4.840 4.740 -0.000 0.000 0.221 29 N C -0.084 175.403 175.510 -0.038 0.000 1.410 29 N CA -0.260 52.783 53.050 -0.011 0.000 0.711 29 N CB 0.870 39.341 38.487 -0.026 0.000 1.126 29 N HN 0.847 nan 8.380 nan 0.000 0.546 30 G N 1.969 110.764 108.800 -0.008 0.000 2.270 30 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 30 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 30 G C -0.288 174.526 174.900 -0.143 0.000 1.079 30 G CA -0.316 44.759 45.100 -0.042 0.000 0.807 30 G HN 0.446 nan 8.290 nan 0.000 0.492 31 R N 0.337 120.841 120.500 0.007 0.000 2.446 31 R HA 0.496 4.836 4.340 -0.000 0.000 0.314 31 R C -0.284 176.160 176.300 0.240 0.000 1.003 31 R CA -0.194 55.929 56.100 0.040 0.000 1.018 31 R CB -0.432 29.893 30.300 0.042 0.000 0.945 31 R HN 0.235 nan 8.270 nan 0.000 0.419 32 F N 6.761 126.703 119.950 -0.012 0.000 2.426 32 F HA 0.347 4.874 4.527 -0.000 0.000 0.348 32 F C 0.701 176.489 175.800 -0.020 0.000 1.124 32 F CA -0.977 57.010 58.000 -0.021 0.000 1.008 32 F CB 1.123 40.105 39.000 -0.029 0.000 1.139 32 F HN 0.361 nan 8.300 nan 0.000 0.452 33 I N 1.016 121.680 120.570 0.157 0.000 3.639 33 I HA 0.075 4.245 4.170 -0.000 0.000 0.265 33 I C -0.287 175.850 176.117 0.033 0.000 1.087 33 I CA 0.291 61.636 61.300 0.076 0.000 1.427 33 I CB 0.650 38.677 38.000 0.045 0.000 1.824 33 I HN 0.509 nan 8.210 nan 0.000 0.391 34 E N 1.494 121.709 120.200 0.026 0.000 2.380 34 E HA 0.460 4.810 4.350 -0.000 0.000 0.281 34 E C -1.014 175.603 176.600 0.028 0.000 0.999 34 E CA -0.751 55.656 56.400 0.013 0.000 0.800 34 E CB 2.254 31.978 29.700 0.040 0.000 1.228 34 E HN -0.003 nan 8.360 nan 0.000 0.436 35 R N 0.195 120.709 120.500 0.023 0.000 2.738 35 R HA 0.410 4.750 4.340 -0.000 0.000 0.275 35 R C -0.061 176.319 176.300 0.133 0.000 1.121 35 R CA -0.210 55.935 56.100 0.075 0.000 1.207 35 R CB 1.004 31.345 30.300 0.068 0.000 1.141 35 R HN 0.364 nan 8.270 nan 0.000 0.571 36 V N 0.527 120.549 119.914 0.180 0.000 3.098 36 V HA 0.396 4.515 4.120 -0.000 0.000 0.416 36 V C -0.701 175.514 176.094 0.202 0.000 1.449 36 V CA 0.803 63.227 62.300 0.206 0.000 1.486 36 V CB 0.360 32.361 31.823 0.298 0.000 1.277 36 V HN 1.051 nan 8.190 nan 0.000 0.623 37 G N 1.268 110.196 108.800 0.214 0.000 2.340 37 G HA2 0.340 4.300 3.960 -0.000 0.000 0.527 37 G HA3 0.340 4.300 3.960 -0.000 0.000 0.527 37 G C -1.266 173.815 174.900 0.301 0.000 1.381 37 G CA -0.164 45.050 45.100 0.192 0.000 1.001 37 G HN 1.449 nan 8.290 nan 0.000 0.626 38 F N -1.588 118.224 119.950 -0.230 0.000 2.619 38 F HA 0.882 5.409 4.527 -0.000 0.000 0.308 38 F C -1.700 173.710 175.800 -0.650 0.000 1.097 38 F CA -1.776 56.144 58.000 -0.133 0.000 0.953 38 F CB 1.632 40.706 39.000 0.123 0.000 1.287 38 F HN 0.481 nan 8.300 nan 0.000 0.446 39 F N 1.805 121.828 119.950 0.120 0.000 2.561 39 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 39 F C -0.538 174.984 175.800 -0.463 0.000 1.126 39 F CA -0.794 57.111 58.000 -0.157 0.000 0.918 39 F CB 2.057 41.050 39.000 -0.010 0.000 1.199 39 F HN 0.646 nan 8.300 nan 0.000 0.444 40 N N 4.226 122.560 118.700 -0.611 0.000 2.422 40 N HA 0.397 5.137 4.740 -0.000 0.000 0.266 40 N C -2.127 173.226 175.510 -0.262 0.000 1.007 40 N CA -2.307 50.264 53.050 -0.799 0.000 0.941 40 N CB 1.722 39.839 38.487 -0.617 0.000 1.115 40 N HN 0.140 nan 8.380 nan 0.000 0.492 41 P HA -0.004 nan 4.420 nan 0.000 0.220 41 P C 0.600 177.873 177.300 -0.044 0.000 1.148 41 P CA 1.224 64.280 63.100 -0.073 0.000 0.803 41 P CB 0.323 31.936 31.700 -0.144 0.000 0.782 42 I N -2.717 117.818 120.570 -0.057 0.000 4.035 42 I HA 0.211 4.381 4.170 -0.000 0.000 0.321 42 I C 0.659 176.760 176.117 -0.026 0.000 1.289 42 I CA 0.186 61.469 61.300 -0.028 0.000 1.236 42 I CB -0.110 37.878 38.000 -0.020 0.000 1.076 42 I HN -0.193 nan 8.210 nan 0.000 0.418 43 A N 1.665 124.456 122.820 -0.049 0.000 2.846 43 A HA -0.202 4.118 4.320 -0.000 0.000 0.287 43 A C 0.730 178.300 177.584 -0.022 0.000 1.469 43 A CA 0.801 52.806 52.037 -0.052 0.000 0.757 43 A CB -2.087 16.885 19.000 -0.047 0.000 1.033 43 A HN 0.405 nan 8.150 nan 0.000 0.516 44 S N -0.192 115.508 115.700 -0.002 0.000 2.652 44 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 44 S C 0.563 175.180 174.600 0.029 0.000 1.243 44 S CA 0.086 58.293 58.200 0.012 0.000 0.999 44 S CB 0.359 63.569 63.200 0.017 0.000 0.973 44 S HN 0.899 nan 8.310 nan 0.000 0.544 45 E N 1.410 121.627 120.200 0.027 0.000 2.452 45 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 45 E C -0.296 176.340 176.600 0.060 0.000 0.987 45 E CA 0.116 56.539 56.400 0.038 0.000 0.926 45 E CB 0.289 30.004 29.700 0.024 0.000 0.934 45 E HN 0.589 nan 8.360 nan 0.000 0.452 46 K N 1.586 122.035 120.400 0.082 0.000 2.614 46 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 46 K C -0.460 176.191 176.600 0.085 0.000 1.398 46 K CA 0.118 56.459 56.287 0.090 0.000 1.074 46 K CB 0.612 33.202 32.500 0.150 0.000 1.182 46 K HN 0.766 nan 8.250 nan 0.000 0.604 47 E N 1.999 122.247 120.200 0.080 0.000 3.424 47 E HA -0.165 4.185 4.350 -0.000 0.000 0.327 47 E C -1.191 175.474 176.600 0.109 0.000 0.851 47 E CA 0.821 57.264 56.400 0.072 0.000 1.165 47 E CB -0.675 29.056 29.700 0.051 0.000 1.573 47 E HN 0.366 nan 8.360 nan 0.000 0.399 48 E N -2.250 118.028 120.200 0.131 0.000 7.199 48 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 48 E C 0.275 177.036 176.600 0.268 0.000 0.937 48 E CA 0.469 56.942 56.400 0.122 0.000 1.635 48 E CB -1.209 28.574 29.700 0.138 0.000 0.902 48 E HN 0.344 nan 8.360 nan 0.000 0.289 49 G N 1.773 110.687 108.800 0.189 0.000 2.712 49 G HA2 0.064 4.024 3.960 -0.000 0.000 0.212 49 G HA3 0.064 4.024 3.960 -0.000 0.000 0.212 49 G C 0.422 175.244 174.900 -0.130 0.000 1.142 49 G CA 1.148 46.463 45.100 0.359 0.000 0.789 49 G HN 0.283 nan 8.290 nan 0.000 0.535 50 T N 0.014 114.240 114.554 -0.547 0.000 2.881 50 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 50 T C -0.815 173.169 174.700 -1.193 0.000 0.990 50 T CA -0.599 60.926 62.100 -0.959 0.000 0.976 50 T CB 2.443 70.985 68.868 -0.544 0.000 0.970 50 T HN 0.155 nan 8.240 nan 0.000 0.438 51 R N 3.344 122.832 120.500 -1.688 0.000 2.532 51 R HA 0.444 4.784 4.340 -0.000 0.000 0.297 51 R C -0.109 175.786 176.300 -0.675 0.000 0.984 51 R CA -0.725 54.827 56.100 -0.914 0.000 0.884 51 R CB 0.985 30.940 30.300 -0.574 0.000 1.182 51 R HN 0.385 nan 8.270 nan 0.000 0.442 52 L N 2.087 123.093 121.223 -0.362 0.000 2.095 52 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 52 L C 0.625 177.480 176.870 -0.026 0.000 1.080 52 L CA 1.472 56.229 54.840 -0.139 0.000 0.759 52 L CB -0.482 41.563 42.059 -0.023 0.000 0.914 52 L HN 0.912 nan 8.230 nan 0.000 0.439 53 D N -0.712 119.659 120.400 -0.048 0.000 2.737 53 D HA -0.201 4.439 4.640 -0.000 0.000 0.243 53 D C -0.123 176.150 176.300 -0.045 0.000 1.109 53 D CA 0.192 54.179 54.000 -0.022 0.000 0.702 53 D CB -1.023 39.794 40.800 0.029 0.000 1.068 53 D HN 0.191 nan 8.370 nan 0.000 0.432 54 L N 1.034 122.230 121.223 -0.045 0.000 2.672 54 L HA 0.251 4.591 4.340 -0.000 0.000 0.238 54 L C 0.686 177.490 176.870 -0.110 0.000 1.392 54 L CA 0.435 55.251 54.840 -0.039 0.000 1.238 54 L CB -0.344 41.722 42.059 0.012 0.000 1.548 54 L HN 0.314 nan 8.230 nan 0.000 0.423 55 D N -2.948 117.225 120.400 -0.380 0.000 2.489 55 D HA 0.040 4.680 4.640 -0.000 0.000 0.343 55 D C 1.182 176.715 176.300 -1.279 0.000 1.295 55 D CA -0.347 53.288 54.000 -0.609 0.000 0.908 55 D CB 0.428 41.083 40.800 -0.243 0.000 1.382 55 D HN -0.063 nan 8.370 nan 0.000 0.468 56 R N -0.355 119.457 120.500 -1.147 0.000 2.390 56 R HA 0.301 4.641 4.340 -0.000 0.000 0.201 56 R C 0.993 176.781 176.300 -0.853 0.000 0.908 56 R CA 0.007 55.407 56.100 -1.166 0.000 1.480 56 R CB -0.034 29.813 30.300 -0.754 0.000 1.681 56 R HN 0.230 nan 8.270 nan 0.000 0.464 57 I N 0.692 121.047 120.570 -0.359 0.000 2.876 57 I HA 0.028 4.198 4.170 -0.000 0.000 0.264 57 I C 1.347 177.512 176.117 0.080 0.000 1.204 57 I CA 1.118 62.425 61.300 0.011 0.000 1.485 57 I CB 0.256 38.301 38.000 0.075 0.000 1.103 57 I HN 0.066 nan 8.210 nan 0.000 0.446 58 A N -1.368 121.482 122.820 0.051 0.000 2.390 58 A HA 0.115 4.435 4.320 -0.000 0.000 0.232 58 A C 1.629 179.353 177.584 0.232 0.000 1.233 58 A CA -0.059 52.077 52.037 0.164 0.000 0.907 58 A CB -0.529 18.578 19.000 0.178 0.000 0.967 58 A HN 0.490 nan 8.150 nan 0.000 0.512 59 H N -2.252 116.732 119.070 -0.143 0.000 2.399 59 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 59 H C 1.648 176.946 175.328 -0.050 0.000 1.048 59 H CA 0.689 56.634 56.048 -0.171 0.000 1.370 59 H CB -0.028 29.520 29.762 -0.356 0.000 1.428 59 H HN 0.705 nan 8.280 nan 0.000 0.534 60 W N 1.394 122.789 121.300 0.158 0.000 2.342 60 W HA -0.202 4.458 4.660 -0.000 0.000 0.297 60 W C 2.384 178.939 176.519 0.060 0.000 1.213 60 W CA 0.515 57.912 57.345 0.085 0.000 1.251 60 W CB -0.362 29.132 29.460 0.056 0.000 1.136 60 W HN -0.060 nan 8.180 nan 0.000 0.526 61 V N 0.687 120.785 119.914 0.306 0.000 2.332 61 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 61 V C 2.330 178.500 176.094 0.127 0.000 1.055 61 V CA 2.092 64.500 62.300 0.181 0.000 1.038 61 V CB -1.738 30.167 31.823 0.136 0.000 0.651 61 V HN 0.409 nan 8.190 nan 0.000 0.450 62 G N -0.909 107.957 108.800 0.110 0.000 2.421 62 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 62 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 62 G C 1.442 176.388 174.900 0.077 0.000 1.143 62 G CA 0.449 45.591 45.100 0.069 0.000 0.784 62 G HN 0.584 nan 8.290 nan 0.000 0.541 63 Q N -0.280 119.591 119.800 0.118 0.000 2.488 63 Q HA 0.300 4.640 4.340 -0.000 0.000 0.211 63 Q C 0.876 176.943 176.000 0.110 0.000 0.967 63 Q CA 0.382 56.259 55.803 0.122 0.000 0.926 63 Q CB 0.276 29.132 28.738 0.196 0.000 0.992 63 Q HN 0.443 nan 8.270 nan 0.000 0.506 64 G N -0.002 108.863 108.800 0.108 0.000 2.662 64 G HA2 0.231 4.191 3.960 -0.000 0.000 0.558 64 G HA3 0.231 4.191 3.960 -0.000 0.000 0.558 64 G C -0.825 174.117 174.900 0.070 0.000 1.081 64 G CA -0.393 44.752 45.100 0.075 0.000 1.261 64 G HN 0.420 nan 8.290 nan 0.000 0.559 65 A N 0.563 123.428 122.820 0.076 0.000 2.601 65 A HA 0.986 5.306 4.320 -0.000 0.000 0.291 65 A C -0.224 177.392 177.584 0.053 0.000 1.075 65 A CA 0.304 52.371 52.037 0.051 0.000 0.671 65 A CB 1.498 20.536 19.000 0.064 0.000 1.277 65 A HN 1.716 nan 8.150 nan 0.000 0.417 66 T N 0.056 114.627 114.554 0.028 0.000 2.950 66 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 66 T C -0.791 173.927 174.700 0.031 0.000 1.035 66 T CA -0.368 61.749 62.100 0.028 0.000 1.028 66 T CB 0.717 69.591 68.868 0.010 0.000 1.109 66 T HN 0.973 nan 8.240 nan 0.000 0.514 67 I N 1.526 122.114 120.570 0.030 0.000 2.608 67 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 67 I C -0.106 176.011 176.117 -0.000 0.000 1.049 67 I CA -0.549 60.768 61.300 0.027 0.000 1.063 67 I CB 2.096 40.123 38.000 0.046 0.000 1.248 67 I HN 0.538 nan 8.210 nan 0.000 0.424 68 S N 5.380 121.070 115.700 -0.017 0.000 2.562 68 S HA 0.050 4.520 4.470 -0.000 0.000 0.281 68 S C 0.617 175.187 174.600 -0.050 0.000 1.333 68 S CA -0.470 57.707 58.200 -0.038 0.000 1.052 68 S CB 0.734 63.900 63.200 -0.057 0.000 0.884 68 S HN 0.638 nan 8.310 nan 0.000 0.506 69 D N 1.853 122.224 120.400 -0.049 0.000 2.144 69 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 69 D C 1.998 178.254 176.300 -0.073 0.000 0.978 69 D CA 0.857 54.828 54.000 -0.049 0.000 0.833 69 D CB 0.042 40.821 40.800 -0.036 0.000 0.961 69 D HN 0.307 nan 8.370 nan 0.000 0.470 70 R N 1.202 121.648 120.500 -0.091 0.000 2.090 70 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 70 R C 2.150 178.334 176.300 -0.192 0.000 1.110 70 R CA 0.707 56.739 56.100 -0.115 0.000 0.973 70 R CB -0.758 29.483 30.300 -0.098 0.000 0.869 70 R HN -0.031 nan 8.270 nan 0.000 0.440 71 V N 1.024 120.804 119.914 -0.222 0.000 2.255 71 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 71 V C 2.381 178.304 176.094 -0.284 0.000 1.051 71 V CA 2.147 64.244 62.300 -0.338 0.000 1.018 71 V CB -1.171 30.533 31.823 -0.199 0.000 0.641 71 V HN 0.522 nan 8.190 nan 0.000 0.445 72 A N 0.053 122.790 122.820 -0.139 0.000 1.892 72 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 72 A C 2.272 179.806 177.584 -0.084 0.000 1.188 72 A CA 2.365 54.355 52.037 -0.078 0.000 0.631 72 A CB -0.838 18.139 19.000 -0.039 0.000 0.822 72 A HN 0.675 nan 8.150 nan 0.000 0.447 73 A N -1.544 121.218 122.820 -0.097 0.000 2.235 73 A HA 0.364 4.684 4.320 -0.000 0.000 0.208 73 A C 1.872 179.403 177.584 -0.088 0.000 1.172 73 A CA 0.841 52.834 52.037 -0.073 0.000 0.786 73 A CB -0.331 18.632 19.000 -0.062 0.000 0.804 73 A HN 0.463 nan 8.150 nan 0.000 0.479 74 L N -1.208 119.916 121.223 -0.164 0.000 2.470 74 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 74 L C 2.024 178.867 176.870 -0.045 0.000 1.071 74 L CA 0.240 54.978 54.840 -0.171 0.000 0.850 74 L CB -0.127 41.659 42.059 -0.455 0.000 1.040 74 L HN 0.325 nan 8.230 nan 0.000 0.475 75 I N 0.257 120.802 120.570 -0.042 0.000 2.264 75 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 75 I C 2.533 178.676 176.117 0.042 0.000 1.111 75 I CA 1.172 62.518 61.300 0.077 0.000 1.382 75 I CB -0.221 37.822 38.000 0.072 0.000 1.060 75 I HN 0.169 nan 8.210 nan 0.000 0.418 76 K N 1.616 122.020 120.400 0.006 0.000 2.103 76 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 76 K C 1.739 178.343 176.600 0.007 0.000 1.052 76 K CA 1.375 57.665 56.287 0.005 0.000 0.945 76 K CB -0.194 32.302 32.500 -0.005 0.000 0.722 76 K HN 0.269 nan 8.250 nan 0.000 0.443 77 E N -0.284 119.917 120.200 0.003 0.000 2.396 77 E HA -0.112 4.238 4.350 -0.000 0.000 0.200 77 E C 1.085 177.699 176.600 0.024 0.000 1.023 77 E CA 1.149 57.555 56.400 0.010 0.000 0.857 77 E CB 0.106 29.808 29.700 0.003 0.000 0.775 77 E HN 0.341 nan 8.360 nan 0.000 0.525 78 V N -3.610 116.326 119.914 0.037 0.000 3.432 78 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 78 V C -0.460 175.647 176.094 0.021 0.000 1.464 78 V CA -0.639 61.679 62.300 0.031 0.000 1.046 78 V CB -0.475 31.375 31.823 0.045 0.000 0.887 78 V HN 0.095 nan 8.190 nan 0.000 0.441 79 N N 1.152 119.865 118.700 0.021 0.000 4.497 79 N HA -0.119 4.621 4.740 -0.000 0.000 0.341 79 N C -0.490 175.033 175.510 0.021 0.000 1.998 79 N CA 0.572 53.632 53.050 0.016 0.000 2.907 79 N CB -0.019 38.474 38.487 0.009 0.000 0.374 79 N HN 0.370 nan 8.380 nan 0.000 0.762 80 K N 0.000 120.411 120.400 0.019 0.000 2.780 80 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 80 K CA 0.000 56.300 56.287 0.022 0.000 0.838 80 K CB 0.000 32.511 32.500 0.019 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543