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 2wdn_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.577 176.600 -0.039 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 V N 1.808 121.704 119.914 -0.030 0.000 2.435 4 V HA 0.440 4.560 4.120 0.000 0.000 0.290 4 V C -0.427 175.654 176.094 -0.022 0.000 1.030 4 V CA -0.701 61.579 62.300 -0.034 0.000 0.881 4 V CB 1.092 32.893 31.823 -0.035 0.000 0.983 4 V HN 0.752 nan 8.190 nan 0.000 0.445 5 C N 6.345 125.625 119.300 -0.033 0.000 2.651 5 C HA 0.220 4.680 4.460 0.000 0.000 0.410 5 C C 1.686 176.665 174.990 -0.018 0.000 1.372 5 C CA 0.078 59.077 59.018 -0.031 0.000 1.707 5 C CB -0.777 26.913 27.740 -0.083 0.000 2.501 5 C HN 1.058 nan 8.230 nan 0.000 0.598 6 E N 3.095 123.313 120.200 0.029 0.000 2.110 6 E HA -0.181 4.169 4.350 0.000 0.000 0.193 6 E C 1.241 177.882 176.600 0.069 0.000 0.988 6 E CA 1.368 57.808 56.400 0.067 0.000 0.804 6 E CB 0.081 29.871 29.700 0.150 0.000 0.745 6 E HN 0.799 nan 8.360 nan 0.000 0.458 7 I N -0.091 120.505 120.570 0.044 0.000 3.339 7 I HA -0.108 4.062 4.170 0.000 0.000 0.285 7 I C 2.270 178.357 176.117 -0.050 0.000 1.201 7 I CA 0.689 62.005 61.300 0.025 0.000 1.434 7 I CB 0.283 38.306 38.000 0.037 0.000 1.152 7 I HN -0.020 nan 8.210 nan 0.000 0.443 8 S N -0.204 115.359 115.700 -0.228 0.000 2.503 8 S HA 0.257 4.727 4.470 0.000 0.000 0.215 8 S C 1.859 176.328 174.600 -0.219 0.000 1.003 8 S CA 0.433 58.353 58.200 -0.467 0.000 0.910 8 S CB -0.044 62.447 63.200 -1.181 0.000 0.790 8 S HN 0.493 nan 8.310 nan 0.000 0.514 9 G N 1.567 110.287 108.800 -0.133 0.000 2.175 9 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 9 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 9 G C 0.017 174.867 174.900 -0.084 0.000 0.979 9 G CA 0.536 45.589 45.100 -0.078 0.000 0.663 9 G HN 0.623 nan 8.290 nan 0.000 0.533 10 K N 0.422 120.751 120.400 -0.119 0.000 2.485 10 K HA 0.355 4.675 4.320 0.000 0.000 0.277 10 K C 0.953 177.514 176.600 -0.066 0.000 0.990 10 K CA 0.627 56.861 56.287 -0.089 0.000 0.994 10 K CB 0.247 32.689 32.500 -0.096 0.000 0.906 10 K HN 0.710 nan 8.250 nan 0.000 0.488 11 R N 1.871 122.334 120.500 -0.061 0.000 2.707 11 R HA 0.386 4.726 4.340 0.000 0.000 0.272 11 R C -2.969 173.273 176.300 -0.097 0.000 1.011 11 R CA -2.172 53.883 56.100 -0.076 0.000 0.893 11 R CB 0.862 31.119 30.300 -0.071 0.000 1.233 11 R HN 0.312 nan 8.270 nan 0.000 0.464 12 P HA -0.005 nan 4.420 nan 0.000 0.258 12 P C -0.369 176.824 177.300 -0.179 0.000 1.187 12 P CA 0.225 63.171 63.100 -0.257 0.000 0.767 12 P CB 0.144 31.520 31.700 -0.541 0.000 0.770 13 I N 1.582 122.086 120.570 -0.110 0.000 2.437 13 I HA 0.461 4.631 4.170 0.000 0.000 0.298 13 I C -0.057 176.037 176.117 -0.039 0.000 0.984 13 I CA -1.191 60.072 61.300 -0.062 0.000 1.214 13 I CB 1.497 39.480 38.000 -0.029 0.000 1.365 13 I HN -0.034 nan 8.210 nan 0.000 0.469 14 V N 4.919 124.817 119.914 -0.028 0.000 2.732 14 V HA 0.827 4.947 4.120 0.000 0.000 0.297 14 V C 0.667 176.766 176.094 0.009 0.000 1.060 14 V CA 0.400 62.698 62.300 -0.004 0.000 1.038 14 V CB 0.669 32.488 31.823 -0.006 0.000 1.003 14 V HN 1.145 nan 8.190 nan 0.000 0.481 15 A N 4.156 126.990 122.820 0.023 0.000 2.534 15 A HA 0.730 5.050 4.320 0.000 0.000 0.300 15 A C -0.876 176.723 177.584 0.024 0.000 1.223 15 A CA -0.787 51.264 52.037 0.023 0.000 0.666 15 A CB 1.435 20.452 19.000 0.028 0.000 1.316 15 A HN 0.651 nan 8.150 nan 0.000 0.468 16 N N -0.623 118.089 118.700 0.021 0.000 2.531 16 N HA 0.650 5.390 4.740 0.000 0.000 0.290 16 N C -1.210 174.312 175.510 0.019 0.000 1.257 16 N CA -0.266 52.795 53.050 0.019 0.000 0.863 16 N CB 1.984 40.479 38.487 0.014 0.000 1.320 16 N HN 0.463 nan 8.380 nan 0.000 0.538 17 S N 0.924 116.634 115.700 0.016 0.000 2.216 17 S HA 0.417 4.887 4.470 0.000 0.000 0.156 17 S C -0.477 174.130 174.600 0.011 0.000 1.665 17 S CA -0.546 57.662 58.200 0.014 0.000 1.262 17 S CB -0.592 62.617 63.200 0.014 0.000 1.207 17 S HN 0.344 nan 8.310 nan 0.000 0.427 18 I N 3.269 123.845 120.570 0.010 0.000 2.598 18 I HA 0.157 4.327 4.170 0.000 0.000 0.284 18 I C 0.382 176.503 176.117 0.007 0.000 1.140 18 I CA 0.007 61.312 61.300 0.008 0.000 1.420 18 I CB 0.539 38.544 38.000 0.007 0.000 1.387 18 I HN 0.324 nan 8.210 nan 0.000 0.553 19 Q N 7.460 127.263 119.800 0.006 0.000 2.340 19 Q HA 0.464 4.804 4.340 0.000 0.000 0.259 19 Q C -0.724 175.278 176.000 0.004 0.000 0.964 19 Q CA -0.381 55.425 55.803 0.005 0.000 0.900 19 Q CB 1.858 30.599 28.738 0.004 0.000 1.228 19 Q HN 0.578 nan 8.270 nan 0.000 0.449 20 R N 1.728 122.230 120.500 0.004 0.000 2.711 20 R HA 0.681 5.021 4.340 0.000 0.000 0.284 20 R C -0.148 176.153 176.300 0.003 0.000 0.968 20 R CA -0.726 55.377 56.100 0.003 0.000 0.924 20 R CB 2.214 32.516 30.300 0.004 0.000 1.162 20 R HN 0.352 nan 8.270 nan 0.000 0.465 21 R N 0.427 120.928 120.500 0.003 0.000 2.771 21 R HA 0.719 5.059 4.340 0.000 0.000 0.274 21 R C -0.769 175.532 176.300 0.002 0.000 0.987 21 R CA -0.864 55.237 56.100 0.002 0.000 0.908 21 R CB 2.513 32.814 30.300 0.002 0.000 1.213 21 R HN 0.871 nan 8.270 nan 0.000 0.468 22 G N 1.491 110.292 108.800 0.002 0.000 2.515 22 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 22 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 22 G C -1.389 173.512 174.900 0.002 0.000 1.274 22 G CA -0.994 44.107 45.100 0.002 0.000 0.874 22 G HN 0.462 nan 8.290 nan 0.000 0.631 23 K N 0.761 121.162 120.400 0.002 0.000 2.312 23 K HA 0.619 4.939 4.320 0.000 0.000 0.287 23 K C 1.191 177.793 176.600 0.002 0.000 1.062 23 K CA 0.273 56.561 56.287 0.002 0.000 0.934 23 K CB 0.651 33.152 32.500 0.001 0.000 1.027 23 K HN 1.243 nan 8.250 nan 0.000 0.478 24 A N 3.647 126.469 122.820 0.002 0.000 2.504 24 A HA -0.086 4.234 4.320 0.000 0.000 0.257 24 A C 0.965 178.550 177.584 0.002 0.000 1.136 24 A CA 0.499 52.537 52.037 0.002 0.000 0.823 24 A CB 0.191 19.192 19.000 0.002 0.000 1.085 24 A HN 0.924 nan 8.150 nan 0.000 0.521 25 K N -0.805 119.596 120.400 0.002 0.000 2.276 25 K HA 0.060 4.380 4.320 0.000 0.000 0.198 25 K C 2.037 178.638 176.600 0.002 0.000 1.052 25 K CA 0.955 57.243 56.287 0.002 0.000 0.984 25 K CB -0.039 32.462 32.500 0.002 0.000 0.836 25 K HN 0.657 nan 8.250 nan 0.000 0.490 26 R N 0.430 120.932 120.500 0.002 0.000 2.237 26 R HA -0.058 4.282 4.340 0.000 0.000 0.219 26 R C 0.189 176.490 176.300 0.002 0.000 1.080 26 R CA 1.108 57.209 56.100 0.002 0.000 0.995 26 R CB 0.157 30.459 30.300 0.002 0.000 0.875 26 R HN 0.265 nan 8.270 nan 0.000 0.462 27 E N -1.335 118.866 120.200 0.002 0.000 3.361 27 E HA 0.238 4.588 4.350 0.000 0.000 0.379 27 E C 1.328 177.929 176.600 0.001 0.000 0.442 27 E CA -0.251 56.150 56.400 0.001 0.000 2.366 27 E CB -0.400 29.301 29.700 0.002 0.000 2.164 27 E HN 0.174 nan 8.360 nan 0.000 0.446 28 G N -0.150 108.651 108.800 0.001 0.000 2.982 28 G HA2 0.103 4.063 3.960 0.000 0.000 0.193 28 G HA3 0.103 4.063 3.960 0.000 0.000 0.193 28 G C 0.504 175.405 174.900 0.001 0.000 1.431 28 G CA 1.016 46.117 45.100 0.001 0.000 0.787 28 G HN 0.561 nan 8.290 nan 0.000 0.720 29 G N -3.837 104.963 108.800 0.001 0.000 2.510 29 G HA2 0.514 4.474 3.960 0.000 0.000 0.277 29 G HA3 0.514 4.474 3.960 0.000 0.000 0.277 29 G C 0.754 175.655 174.900 0.001 0.000 1.223 29 G CA 1.630 46.731 45.100 0.001 0.000 0.887 29 G HN 1.894 nan 8.290 nan 0.000 0.485 30 V N -2.915 116.999 119.914 0.001 0.000 0.595 30 V HA 0.086 4.206 4.120 0.000 0.000 0.063 30 V C 1.819 177.914 176.094 0.001 0.000 2.679 30 V CA 2.498 64.799 62.300 0.001 0.000 3.697 30 V CB -1.820 30.003 31.823 0.001 0.000 1.169 30 V HN 3.177 nan 8.190 nan 0.000 1.121 31 G N -0.429 108.372 108.800 0.002 0.000 2.661 31 G HA2 0.066 4.026 3.960 0.000 0.000 0.685 31 G HA3 0.066 4.026 3.960 0.000 0.000 0.685 31 G C -0.788 174.113 174.900 0.002 0.000 1.298 31 G CA -0.082 45.019 45.100 0.002 0.000 0.855 31 G HN 1.089 nan 8.290 nan 0.000 0.560 32 K N 0.488 120.889 120.400 0.002 0.000 2.123 32 K HA 0.608 4.928 4.320 0.000 0.000 0.259 32 K C -0.281 176.320 176.600 0.002 0.000 0.960 32 K CA -0.843 55.446 56.287 0.002 0.000 0.872 32 K CB 1.547 34.049 32.500 0.003 0.000 1.079 32 K HN 0.433 nan 8.250 nan 0.000 0.440 33 K N 1.568 121.969 120.400 0.002 0.000 2.422 33 K HA 0.283 4.603 4.320 0.000 0.000 0.251 33 K C -0.588 176.014 176.600 0.003 0.000 0.933 33 K CA -0.725 55.563 56.287 0.002 0.000 0.798 33 K CB 2.181 34.682 32.500 0.002 0.000 1.238 33 K HN 0.457 nan 8.250 nan 0.000 0.428 34 T N 0.997 115.553 114.554 0.003 0.000 2.897 34 T HA 0.105 4.455 4.350 0.000 0.000 0.294 34 T C 1.051 175.753 174.700 0.003 0.000 1.004 34 T CA 0.313 62.415 62.100 0.003 0.000 1.106 34 T CB 0.952 69.822 68.868 0.004 0.000 0.949 34 T HN 0.623 nan 8.240 nan 0.000 0.520 35 T N 1.515 116.071 114.554 0.003 0.000 2.969 35 T HA 0.476 4.826 4.350 0.000 0.000 0.250 35 T C 0.507 175.209 174.700 0.003 0.000 1.021 35 T CA 0.409 62.511 62.100 0.003 0.000 1.003 35 T CB -0.048 68.821 68.868 0.003 0.000 1.040 35 T HN 0.806 nan 8.240 nan 0.000 0.492 36 G N 0.439 109.241 108.800 0.004 0.000 2.632 36 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 36 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 36 G C -2.005 172.898 174.900 0.005 0.000 1.465 36 G CA -0.672 44.430 45.100 0.004 0.000 0.824 36 G HN 0.278 nan 8.290 nan 0.000 0.509 37 I N 1.446 122.020 120.570 0.006 0.000 2.563 37 I HA 0.320 4.490 4.170 0.000 0.000 0.281 37 I C -0.159 175.963 176.117 0.009 0.000 1.110 37 I CA -0.592 60.713 61.300 0.007 0.000 1.073 37 I CB 1.903 39.908 38.000 0.007 0.000 1.215 37 I HN 0.475 nan 8.210 nan 0.000 0.460 38 S N 4.829 120.536 115.700 0.010 0.000 2.525 38 S HA 0.523 4.993 4.470 0.000 0.000 0.290 38 S C -0.414 174.195 174.600 0.016 0.000 1.152 38 S CA -0.528 57.680 58.200 0.013 0.000 1.072 38 S CB 1.528 64.736 63.200 0.013 0.000 1.027 38 S HN 0.472 nan 8.310 nan 0.000 0.500 39 K N 2.343 122.754 120.400 0.017 0.000 2.297 39 K HA 0.452 4.772 4.320 0.000 0.000 0.286 39 K C -0.120 176.498 176.600 0.030 0.000 1.053 39 K CA -0.202 56.097 56.287 0.021 0.000 0.940 39 K CB 0.386 32.896 32.500 0.017 0.000 1.019 39 K HN 0.702 nan 8.250 nan 0.000 0.475 40 R N 1.631 122.155 120.500 0.040 0.000 2.962 40 R HA 0.642 4.982 4.340 0.000 0.000 0.256 40 R C -1.203 175.148 176.300 0.086 0.000 1.199 40 R CA -1.085 55.053 56.100 0.063 0.000 1.012 40 R CB 0.503 30.836 30.300 0.054 0.000 1.289 40 R HN 0.578 nan 8.270 nan 0.000 0.462 41 R N -0.590 120.003 120.500 0.156 0.000 2.668 41 R HA 0.515 4.855 4.340 0.000 0.000 0.272 41 R C -1.233 175.254 176.300 0.313 0.000 1.019 41 R CA -1.137 55.067 56.100 0.173 0.000 0.894 41 R CB 1.719 32.074 30.300 0.093 0.000 1.228 41 R HN 0.573 nan 8.270 nan 0.000 0.460 42 Q N 1.493 121.416 119.800 0.204 0.000 2.271 42 Q HA 0.371 4.711 4.340 0.000 0.000 0.258 42 Q C -1.295 174.876 176.000 0.284 0.000 0.936 42 Q CA -0.587 55.377 55.803 0.269 0.000 0.909 42 Q CB 1.299 30.112 28.738 0.125 0.000 1.253 42 Q HN 0.422 nan 8.270 nan 0.000 0.440 43 Y N 1.309 121.611 120.300 0.003 0.000 2.352 43 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 43 Y C -1.911 173.991 175.900 0.003 0.000 1.166 43 Y CA -3.061 55.040 58.100 0.002 0.000 1.182 43 Y CB 0.274 38.735 38.460 0.003 0.000 1.216 43 Y HN 0.502 nan 8.280 nan 0.000 0.474 44 P HA 0.079 nan 4.420 nan 0.000 0.276 44 P C -0.089 177.261 177.300 0.084 0.000 1.230 44 P CA -0.346 62.796 63.100 0.070 0.000 0.776 44 P CB 0.450 32.162 31.700 0.021 0.000 0.888 45 N N 3.396 122.137 118.700 0.069 0.000 3.117 45 N HA 0.015 4.755 4.740 0.000 0.000 0.323 45 N C -0.185 175.359 175.510 0.058 0.000 1.245 45 N CA -0.360 52.727 53.050 0.062 0.000 1.191 45 N CB -0.311 38.209 38.487 0.054 0.000 1.451 45 N HN 0.279 nan 8.380 nan 0.000 0.555 46 L N -0.353 120.905 121.223 0.059 0.000 2.290 46 L HA 0.465 4.805 4.340 0.000 0.000 0.284 46 L C -0.304 176.599 176.870 0.055 0.000 1.078 46 L CA -0.414 54.458 54.840 0.054 0.000 0.815 46 L CB 1.030 43.116 42.059 0.044 0.000 1.162 46 L HN 0.167 nan 8.230 nan 0.000 0.435 47 Q N 2.228 122.064 119.800 0.059 0.000 2.286 47 Q HA 0.560 4.900 4.340 0.000 0.000 0.250 47 Q C -0.734 175.306 176.000 0.067 0.000 1.021 47 Q CA -0.965 54.873 55.803 0.058 0.000 0.930 47 Q CB 1.533 30.307 28.738 0.060 0.000 1.266 47 Q HN 0.470 nan 8.270 nan 0.000 0.491 48 K N -0.120 120.318 120.400 0.064 0.000 2.098 48 K HA 0.560 4.880 4.320 0.000 0.000 0.261 48 K C -0.950 175.702 176.600 0.088 0.000 0.987 48 K CA -0.454 55.876 56.287 0.071 0.000 0.916 48 K CB 1.265 33.796 32.500 0.052 0.000 1.039 48 K HN 0.252 nan 8.250 nan 0.000 0.455 49 V N 3.623 123.603 119.914 0.110 0.000 2.443 49 V HA 0.309 4.429 4.120 0.000 0.000 0.272 49 V C -0.502 175.656 176.094 0.106 0.000 1.002 49 V CA -0.841 61.521 62.300 0.104 0.000 0.840 49 V CB 0.862 32.722 31.823 0.062 0.000 1.042 49 V HN 0.592 nan 8.190 nan 0.000 0.446 50 R N 2.317 122.872 120.500 0.091 0.000 2.370 50 R HA 0.558 4.898 4.340 0.000 0.000 0.309 50 R C -0.553 175.796 176.300 0.080 0.000 1.059 50 R CA -0.084 56.065 56.100 0.081 0.000 0.981 50 R CB 1.615 31.955 30.300 0.067 0.000 0.972 50 R HN 0.434 nan 8.270 nan 0.000 0.437 51 V N 3.532 123.485 119.914 0.065 0.000 2.876 51 V HA 0.245 4.365 4.120 0.000 0.000 0.312 51 V C 0.790 176.918 176.094 0.056 0.000 1.085 51 V CA -0.773 61.546 62.300 0.031 0.000 0.945 51 V CB 1.996 33.748 31.823 -0.118 0.000 1.017 51 V HN 0.736 nan 8.190 nan 0.000 0.428 52 R N 2.548 123.086 120.500 0.062 0.000 2.096 52 R HA 0.017 4.357 4.340 0.000 0.000 0.229 52 R C 0.612 176.940 176.300 0.047 0.000 1.134 52 R CA 1.811 57.943 56.100 0.054 0.000 0.917 52 R CB -0.682 29.651 30.300 0.056 0.000 0.832 52 R HN 0.965 nan 8.270 nan 0.000 0.430 53 V N 0.544 120.484 119.914 0.044 0.000 5.702 53 V HA -0.277 3.843 4.120 0.000 0.000 0.268 53 V C 0.868 176.984 176.094 0.036 0.000 0.689 53 V CA 1.073 63.399 62.300 0.043 0.000 0.965 53 V CB -2.268 29.594 31.823 0.065 0.000 1.107 53 V HN 0.826 nan 8.190 nan 0.000 0.434 54 A N 2.718 125.556 122.820 0.030 0.000 5.351 54 A HA -0.135 4.185 4.320 0.000 0.000 0.289 54 A C 1.730 179.327 177.584 0.022 0.000 2.064 54 A CA 1.548 53.599 52.037 0.024 0.000 0.716 54 A CB -1.725 17.287 19.000 0.021 0.000 1.202 54 A HN 2.279 nan 8.150 nan 0.000 0.357 55 G N -1.448 107.363 108.800 0.018 0.000 2.838 55 G HA2 0.390 4.350 3.960 0.000 0.000 0.210 55 G HA3 0.390 4.350 3.960 0.000 0.000 0.210 55 G C 0.722 175.630 174.900 0.014 0.000 1.153 55 G CA 1.271 46.380 45.100 0.015 0.000 0.778 55 G HN 0.755 nan 8.290 nan 0.000 0.539 56 Q N -0.404 119.405 119.800 0.015 0.000 2.298 56 Q HA 0.353 4.693 4.340 0.000 0.000 0.181 56 Q C 0.361 176.371 176.000 0.017 0.000 1.004 56 Q CA -0.531 55.278 55.803 0.011 0.000 1.050 56 Q CB 0.907 29.647 28.738 0.003 0.000 1.254 56 Q HN 0.268 nan 8.270 nan 0.000 0.531 57 E N -0.035 120.172 120.200 0.012 0.000 2.372 57 E HA 0.140 4.490 4.350 0.000 0.000 0.201 57 E C 0.261 176.875 176.600 0.024 0.000 0.938 57 E CA -0.324 56.088 56.400 0.021 0.000 0.944 57 E CB 0.618 30.327 29.700 0.015 0.000 0.937 57 E HN 0.587 nan 8.360 nan 0.000 0.495 58 I N 3.219 123.787 120.570 -0.002 0.000 2.810 58 I HA -0.226 3.944 4.170 0.000 0.000 0.126 58 I C -0.891 175.220 176.117 -0.011 0.000 0.891 58 I CA 0.978 62.255 61.300 -0.038 0.000 2.783 58 I CB 0.193 38.188 38.000 -0.008 0.000 0.627 58 I HN 0.114 nan 8.210 nan 0.000 0.351 59 T N 5.635 120.137 114.554 -0.087 0.000 2.758 59 T HA 0.604 4.955 4.350 0.000 0.000 0.285 59 T C -0.422 174.205 174.700 -0.122 0.000 0.981 59 T CA -0.652 61.437 62.100 -0.018 0.000 0.965 59 T CB 0.932 69.795 68.868 -0.009 0.000 0.927 59 T HN 0.366 nan 8.240 nan 0.000 0.448 60 F N 1.700 121.625 119.950 -0.042 0.000 2.377 60 F HA 0.555 5.082 4.527 -0.000 0.000 0.328 60 F C 1.380 177.167 175.800 -0.022 0.000 1.094 60 F CA -1.147 56.831 58.000 -0.037 0.000 1.093 60 F CB 1.338 40.305 39.000 -0.055 0.000 1.214 60 F HN 0.289 nan 8.300 nan 0.000 0.518 61 R N 2.760 123.349 120.500 0.148 0.000 2.587 61 R HA 0.403 4.743 4.340 0.000 0.000 0.283 61 R C -1.621 174.740 176.300 0.102 0.000 1.472 61 R CA -0.243 55.912 56.100 0.092 0.000 1.578 61 R CB 1.010 31.332 30.300 0.037 0.000 1.130 61 R HN 0.552 nan 8.270 nan 0.000 0.602 62 V N 1.723 121.707 119.914 0.118 0.000 2.769 62 V HA 0.693 4.813 4.120 0.000 0.000 0.312 62 V C 0.039 176.169 176.094 0.060 0.000 1.058 62 V CA -0.646 61.703 62.300 0.081 0.000 0.952 62 V CB 1.906 33.779 31.823 0.082 0.000 1.019 62 V HN 0.725 nan 8.190 nan 0.000 0.445 63 A N 4.203 127.042 122.820 0.032 0.000 2.386 63 A HA 0.625 4.945 4.320 0.000 0.000 0.246 63 A C 1.507 179.141 177.584 0.084 0.000 1.089 63 A CA 0.483 52.547 52.037 0.044 0.000 0.790 63 A CB 0.343 19.351 19.000 0.013 0.000 1.042 63 A HN 1.755 nan 8.150 nan 0.000 0.497 64 A N 0.818 123.689 122.820 0.085 0.000 1.902 64 A HA -0.094 4.226 4.320 0.000 0.000 0.217 64 A C 2.355 180.009 177.584 0.117 0.000 1.181 64 A CA 2.442 54.534 52.037 0.091 0.000 0.623 64 A CB -1.396 17.646 19.000 0.070 0.000 0.818 64 A HN 1.749 nan 8.150 nan 0.000 0.443 65 S N -0.631 115.163 115.700 0.157 0.000 2.441 65 S HA -0.236 4.234 4.470 0.000 0.000 0.242 65 S C 1.008 175.711 174.600 0.173 0.000 1.018 65 S CA 1.831 60.145 58.200 0.190 0.000 0.988 65 S CB -0.587 62.779 63.200 0.275 0.000 0.778 65 S HN 0.717 nan 8.310 nan 0.000 0.498 66 H N -0.637 118.441 119.070 0.013 0.000 2.510 66 H HA 0.510 5.066 4.556 0.000 0.000 0.266 66 H C 1.002 176.329 175.328 -0.001 0.000 1.146 66 H CA -0.691 55.359 56.048 0.003 0.000 0.993 66 H CB -0.202 29.558 29.762 -0.003 0.000 1.727 66 H HN 0.312 nan 8.280 nan 0.000 0.590 67 I N 1.733 122.371 120.570 0.113 0.000 2.394 67 I HA -0.112 4.058 4.170 0.000 0.000 0.251 67 I C -0.379 175.800 176.117 0.103 0.000 1.136 67 I CA 0.692 62.048 61.300 0.094 0.000 1.425 67 I CB -0.688 37.378 38.000 0.110 0.000 1.079 67 I HN 0.234 nan 8.210 nan 0.000 0.425 68 P HA -0.187 nan 4.420 nan 0.000 0.216 68 P C 1.446 178.775 177.300 0.048 0.000 1.153 68 P CA 1.401 64.561 63.100 0.099 0.000 0.844 68 P CB -0.003 31.715 31.700 0.031 0.000 0.787 69 K N 0.310 120.706 120.400 -0.006 0.000 2.189 69 K HA -0.127 4.193 4.320 0.000 0.000 0.207 69 K C 2.006 178.533 176.600 -0.122 0.000 1.046 69 K CA 1.149 57.413 56.287 -0.039 0.000 0.928 69 K CB -1.298 31.205 32.500 0.005 0.000 0.720 69 K HN -0.050 nan 8.250 nan 0.000 0.458 70 V N -0.441 119.350 119.914 -0.205 0.000 2.270 70 V HA -0.239 3.881 4.120 0.000 0.000 0.245 70 V C 1.716 177.553 176.094 -0.428 0.000 1.043 70 V CA 1.823 63.838 62.300 -0.474 0.000 1.014 70 V CB -0.539 30.909 31.823 -0.625 0.000 0.645 70 V HN 0.288 nan 8.190 nan 0.000 0.447 71 Y N 0.210 120.428 120.300 -0.136 0.000 2.274 71 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 71 Y C 2.681 178.537 175.900 -0.073 0.000 1.145 71 Y CA 1.769 59.816 58.100 -0.088 0.000 1.203 71 Y CB -0.037 38.389 38.460 -0.057 0.000 0.984 71 Y HN 0.269 nan 8.280 nan 0.000 0.533 72 E N 0.480 120.702 120.200 0.036 0.000 2.274 72 E HA -0.150 4.200 4.350 0.000 0.000 0.194 72 E C 1.848 178.430 176.600 -0.030 0.000 0.996 72 E CA 0.611 57.017 56.400 0.010 0.000 0.840 72 E CB -0.136 29.563 29.700 -0.001 0.000 0.772 72 E HN 0.522 nan 8.360 nan 0.000 0.491 73 L N 0.230 121.400 121.223 -0.088 0.000 2.270 73 L HA -0.066 4.274 4.340 0.000 0.000 0.210 73 L C 2.365 179.192 176.870 -0.072 0.000 1.104 73 L CA 0.245 55.028 54.840 -0.096 0.000 0.804 73 L CB 0.122 42.077 42.059 -0.173 0.000 0.937 73 L HN 0.019 nan 8.230 nan 0.000 0.450 74 V N -0.473 119.391 119.914 -0.084 0.000 2.667 74 V HA -0.219 3.901 4.120 0.000 0.000 0.252 74 V C 2.256 178.351 176.094 0.001 0.000 1.065 74 V CA 1.457 63.735 62.300 -0.036 0.000 1.083 74 V CB -0.266 31.539 31.823 -0.031 0.000 0.692 74 V HN 0.395 nan 8.190 nan 0.000 0.468 75 E N 1.958 122.162 120.200 0.007 0.000 1.999 75 E HA -0.193 4.157 4.350 0.000 0.000 0.194 75 E C 1.958 178.563 176.600 0.007 0.000 0.995 75 E CA 1.122 57.531 56.400 0.016 0.000 0.825 75 E CB -0.329 29.383 29.700 0.020 0.000 0.777 75 E HN 0.662 nan 8.360 nan 0.000 0.459 76 R N 0.014 120.515 120.500 0.001 0.000 4.218 76 R HA 0.204 4.544 4.340 0.000 0.000 0.208 76 R C 0.269 176.571 176.300 0.003 0.000 2.100 76 R CA 0.680 56.781 56.100 0.001 0.000 1.727 76 R CB -0.084 30.215 30.300 -0.002 0.000 1.186 76 R HN 0.152 nan 8.270 nan 0.000 0.645 77 A N 0.347 123.171 122.820 0.006 0.000 2.664 77 A HA 0.145 4.465 4.320 0.000 0.000 0.222 77 A C 1.228 178.820 177.584 0.013 0.000 1.320 77 A CA -0.500 51.543 52.037 0.010 0.000 1.029 77 A CB 0.431 19.438 19.000 0.012 0.000 1.318 77 A HN 0.289 nan 8.150 nan 0.000 0.589 78 K N 0.301 120.708 120.400 0.013 0.000 2.025 78 K HA -0.023 4.297 4.320 0.000 0.000 0.207 78 K C 1.496 178.103 176.600 0.012 0.000 1.049 78 K CA 1.158 57.453 56.287 0.014 0.000 0.933 78 K CB -0.251 32.257 32.500 0.014 0.000 0.714 78 K HN 0.348 nan 8.250 nan 0.000 0.438 79 G N 1.816 110.622 108.800 0.010 0.000 3.337 79 G HA2 0.082 4.042 3.960 0.000 0.000 0.226 79 G HA3 0.082 4.042 3.960 0.000 0.000 0.226 79 G C -0.196 174.709 174.900 0.009 0.000 1.295 79 G CA 0.128 45.233 45.100 0.009 0.000 1.427 79 G HN 0.023 nan 8.290 nan 0.000 0.535 80 L N -0.868 120.361 121.223 0.010 0.000 2.393 80 L HA 0.514 4.854 4.340 0.000 0.000 0.260 80 L C -0.653 176.224 176.870 0.011 0.000 1.002 80 L CA -1.082 53.765 54.840 0.011 0.000 0.818 80 L CB 2.938 45.004 42.059 0.012 0.000 1.369 80 L HN -0.071 nan 8.230 nan 0.000 0.412 81 K N 4.203 124.609 120.400 0.010 0.000 2.299 81 K HA 0.470 4.790 4.320 0.000 0.000 0.268 81 K C -1.698 174.908 176.600 0.010 0.000 1.075 81 K CA -0.590 55.703 56.287 0.009 0.000 0.936 81 K CB 0.454 32.958 32.500 0.007 0.000 1.228 81 K HN 0.296 nan 8.250 nan 0.000 0.454 82 L N 3.144 124.374 121.223 0.011 0.000 2.385 82 L HA 0.562 4.902 4.340 0.000 0.000 0.273 82 L C -0.339 176.536 176.870 0.010 0.000 0.990 82 L CA -0.769 54.077 54.840 0.011 0.000 0.821 82 L CB 0.953 43.021 42.059 0.015 0.000 1.279 82 L HN 0.635 nan 8.230 nan 0.000 0.412 83 E N 0.667 120.872 120.200 0.007 0.000 2.429 83 E HA 0.739 5.089 4.350 0.000 0.000 0.141 83 E C -0.580 176.021 176.600 0.003 0.000 1.003 83 E CA -0.276 56.127 56.400 0.005 0.000 0.817 83 E CB -0.092 29.611 29.700 0.005 0.000 2.152 83 E HN 0.806 nan 8.360 nan 0.000 0.442 84 G N 0.781 109.582 108.800 0.002 0.000 3.284 84 G HA2 -0.223 3.737 3.960 0.000 0.000 0.665 84 G HA3 -0.223 3.737 3.960 0.000 0.000 0.665 84 G C -0.432 174.467 174.900 -0.002 0.000 0.894 84 G CA -0.038 45.062 45.100 -0.000 0.000 0.838 84 G HN 0.305 nan 8.290 nan 0.000 0.501 85 L N 2.203 123.425 121.223 -0.002 0.000 2.546 85 L HA 0.251 4.591 4.340 0.000 0.000 0.272 85 L C 1.225 178.090 176.870 -0.007 0.000 1.327 85 L CA 0.854 55.692 54.840 -0.004 0.000 1.199 85 L CB -0.371 41.686 42.059 -0.004 0.000 1.401 85 L HN 0.827 nan 8.230 nan 0.000 0.440 86 S N -0.197 115.497 115.700 -0.009 0.000 2.472 86 S HA 0.270 4.740 4.470 0.000 0.000 0.191 86 S C -1.540 173.048 174.600 -0.020 0.000 1.244 86 S CA -0.978 57.214 58.200 -0.014 0.000 1.227 86 S CB 0.735 63.928 63.200 -0.012 0.000 1.381 86 S HN 0.222 nan 8.310 nan 0.000 0.394 87 P HA -0.294 nan 4.420 nan 0.000 0.219 87 P C 1.430 178.699 177.300 -0.052 0.000 1.158 87 P CA 1.678 64.759 63.100 -0.032 0.000 0.895 87 P CB 0.148 31.828 31.700 -0.033 0.000 0.792 88 K N 0.756 121.124 120.400 -0.055 0.000 2.103 88 K HA -0.167 4.153 4.320 0.000 0.000 0.207 88 K C 2.096 178.661 176.600 -0.059 0.000 1.048 88 K CA 1.687 57.932 56.287 -0.070 0.000 0.930 88 K CB -0.811 31.654 32.500 -0.058 0.000 0.716 88 K HN 0.190 nan 8.250 nan 0.000 0.444 89 E N 0.091 120.270 120.200 -0.036 0.000 2.106 89 E HA -0.114 4.236 4.350 0.000 0.000 0.192 89 E C 1.844 178.436 176.600 -0.014 0.000 0.984 89 E CA 1.061 57.447 56.400 -0.023 0.000 0.806 89 E CB -0.165 29.527 29.700 -0.014 0.000 0.750 89 E HN 0.250 nan 8.360 nan 0.000 0.458 90 I N 1.674 122.237 120.570 -0.012 0.000 2.248 90 I HA -0.286 3.884 4.170 0.000 0.000 0.248 90 I C 2.292 178.423 176.117 0.023 0.000 1.107 90 I CA 1.485 62.789 61.300 0.008 0.000 1.373 90 I CB -1.131 36.876 38.000 0.011 0.000 1.055 90 I HN 0.070 nan 8.210 nan 0.000 0.418 91 K N 1.700 122.086 120.400 -0.022 0.000 1.967 91 K HA -0.239 4.081 4.320 0.000 0.000 0.212 91 K C 2.240 178.844 176.600 0.008 0.000 1.044 91 K CA 1.926 58.183 56.287 -0.050 0.000 0.942 91 K CB -0.056 32.309 32.500 -0.225 0.000 0.726 91 K HN 0.180 nan 8.250 nan 0.000 0.440 92 K N 1.099 121.485 120.400 -0.024 0.000 2.009 92 K HA -0.155 4.165 4.320 0.000 0.000 0.210 92 K C 1.652 178.263 176.600 0.018 0.000 1.049 92 K CA 1.924 58.209 56.287 -0.003 0.000 0.929 92 K CB -0.317 32.173 32.500 -0.018 0.000 0.714 92 K HN 0.094 nan 8.250 nan 0.000 0.440 93 E N 0.221 120.429 120.200 0.014 0.000 2.510 93 E HA -0.099 4.251 4.350 0.000 0.000 0.202 93 E C 1.165 177.785 176.600 0.034 0.000 1.072 93 E CA 0.485 56.897 56.400 0.019 0.000 0.883 93 E CB -0.068 29.639 29.700 0.013 0.000 0.818 93 E HN 0.450 nan 8.360 nan 0.000 0.548 94 L N 0.012 121.269 121.223 0.056 0.000 2.653 94 L HA 0.043 4.383 4.340 0.000 0.000 0.231 94 L C 0.767 177.682 176.870 0.075 0.000 1.153 94 L CA 0.145 55.032 54.840 0.078 0.000 0.933 94 L CB 0.219 42.363 42.059 0.143 0.000 1.175 94 L HN 0.037 nan 8.230 nan 0.000 0.473 95 L N -0.995 120.263 121.223 0.057 0.000 4.610 95 L HA -0.288 4.052 4.340 0.000 0.000 0.397 95 L C -0.058 176.851 176.870 0.065 0.000 0.806 95 L CA 2.066 56.935 54.840 0.048 0.000 2.169 95 L CB -1.601 40.481 42.059 0.038 0.000 1.402 95 L HN 0.366 nan 8.230 nan 0.000 0.603 96 K N 0.000 120.463 120.400 0.105 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543