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 2wh3_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 V N 3.150 123.089 119.914 0.042 0.000 2.540 2 V HA 0.256 4.376 4.120 0.000 0.000 0.297 2 V C 0.104 176.203 176.094 0.007 0.000 1.024 2 V CA 0.850 63.158 62.300 0.014 0.000 1.105 2 V CB 0.040 31.886 31.823 0.038 0.000 0.938 2 V HN 0.894 nan 8.190 nan 0.000 0.482 3 K N 5.998 126.381 120.400 -0.028 0.000 2.380 3 K HA 0.719 5.039 4.320 0.000 0.000 0.243 3 K C -1.030 175.535 176.600 -0.059 0.000 1.071 3 K CA -0.946 55.329 56.287 -0.020 0.000 0.942 3 K CB 1.815 34.311 32.500 -0.006 0.000 1.324 3 K HN 0.628 nan 8.250 nan 0.000 0.517 4 I N 1.792 122.343 120.570 -0.032 0.000 2.512 4 I HA 0.385 4.555 4.170 0.000 0.000 0.287 4 I C -0.498 175.606 176.117 -0.023 0.000 1.069 4 I CA -0.658 60.614 61.300 -0.048 0.000 1.056 4 I CB 1.763 39.749 38.000 -0.025 0.000 1.229 4 I HN 0.676 nan 8.210 nan 0.000 0.429 5 R N 4.360 124.849 120.500 -0.018 0.000 3.014 5 R HA 0.741 5.081 4.340 0.000 0.000 0.262 5 R C -2.025 174.307 176.300 0.053 0.000 1.066 5 R CA -1.102 55.004 56.100 0.011 0.000 0.939 5 R CB 0.938 31.253 30.300 0.027 0.000 1.372 5 R HN 0.182 nan 8.270 nan 0.000 0.431 6 L N 0.499 121.787 121.223 0.109 0.000 2.325 6 L HA 0.807 5.147 4.340 0.000 0.000 0.278 6 L C -0.562 176.474 176.870 0.277 0.000 1.023 6 L CA -0.578 54.415 54.840 0.254 0.000 0.811 6 L CB 1.847 44.122 42.059 0.360 0.000 1.249 6 L HN 0.863 nan 8.230 nan 0.000 0.431 7 A N 2.507 125.498 122.820 0.283 0.000 2.457 7 A HA 0.578 4.898 4.320 0.000 0.000 0.283 7 A C -0.166 177.379 177.584 -0.066 0.000 1.166 7 A CA -0.700 51.395 52.037 0.096 0.000 0.740 7 A CB 0.666 19.766 19.000 0.167 0.000 1.181 7 A HN 0.694 nan 8.150 nan 0.000 0.446 8 R N 1.509 121.739 120.500 -0.450 0.000 2.758 8 R HA 0.358 4.698 4.340 0.000 0.000 0.263 8 R C -0.903 175.125 176.300 -0.453 0.000 1.010 8 R CA 1.100 56.847 56.100 -0.588 0.000 1.114 8 R CB 0.187 30.121 30.300 -0.610 0.000 0.985 8 R HN 0.613 nan 8.270 nan 0.000 0.439 9 F N 0.047 119.916 119.950 -0.135 0.000 3.862 9 F HA 0.378 4.905 4.527 0.000 0.000 0.302 9 F C 1.361 177.138 175.800 -0.039 0.000 1.389 9 F CA 0.279 58.248 58.000 -0.052 0.000 0.949 9 F CB -0.269 38.732 39.000 0.002 0.000 1.767 9 F HN 0.785 nan 8.300 nan 0.000 0.469 10 G N 0.767 109.685 108.800 0.197 0.000 2.634 10 G HA2 -0.188 3.772 3.960 0.000 0.000 0.309 10 G HA3 -0.188 3.772 3.960 0.000 0.000 0.309 10 G C 0.008 174.911 174.900 0.005 0.000 1.265 10 G CA 0.397 45.483 45.100 -0.024 0.000 0.998 10 G HN 0.802 nan 8.290 nan 0.000 0.551 11 S N -1.102 114.613 115.700 0.026 0.000 3.132 11 S HA 0.588 5.058 4.470 0.000 0.000 0.322 11 S C -0.225 174.382 174.600 0.012 0.000 1.124 11 S CA -0.030 58.177 58.200 0.012 0.000 0.906 11 S CB 1.458 64.667 63.200 0.015 0.000 1.349 11 S HN 0.845 nan 8.310 nan 0.000 0.686 12 K N 1.077 121.475 120.400 -0.003 0.000 2.297 12 K HA 0.194 4.514 4.320 0.000 0.000 0.286 12 K C -0.682 175.936 176.600 0.031 0.000 1.053 12 K CA 0.066 56.312 56.287 -0.068 0.000 0.940 12 K CB -0.054 32.399 32.500 -0.078 0.000 1.019 12 K HN 0.694 nan 8.250 nan 0.000 0.475 13 H N 1.187 120.291 119.070 0.058 0.000 2.992 13 H HA -0.188 4.368 4.556 0.000 0.000 0.266 13 H C -0.807 174.575 175.328 0.091 0.000 1.200 13 H CA 1.194 57.283 56.048 0.068 0.000 1.135 13 H CB -1.294 28.498 29.762 0.049 0.000 1.282 13 H HN 0.753 nan 8.280 nan 0.000 0.351 14 N N -0.072 118.750 118.700 0.203 0.000 2.628 14 N HA 0.198 4.938 4.740 0.000 0.000 0.299 14 N C -2.923 172.794 175.510 0.345 0.000 1.834 14 N CA -1.100 52.096 53.050 0.244 0.000 0.871 14 N CB 0.784 39.388 38.487 0.195 0.000 1.377 14 N HN -0.038 nan 8.380 nan 0.000 0.493 15 P HA -0.012 nan 4.420 nan 0.000 0.261 15 P C -1.027 176.496 177.300 0.371 0.000 1.173 15 P CA 0.818 64.105 63.100 0.312 0.000 0.760 15 P CB 0.295 32.257 31.700 0.435 0.000 0.783 16 H N 1.749 120.953 119.070 0.223 0.000 3.021 16 H HA 0.307 4.864 4.556 0.000 0.000 0.293 16 H C -0.382 175.154 175.328 0.348 0.000 1.244 16 H CA -0.275 55.936 56.048 0.271 0.000 1.596 16 H CB -0.136 29.722 29.762 0.160 0.000 1.720 16 H HN 0.305 nan 8.280 nan 0.000 0.537 17 Y N 1.156 121.677 120.300 0.368 0.000 2.230 17 Y HA 0.411 4.961 4.550 0.000 0.000 0.354 17 Y C 0.852 176.985 175.900 0.388 0.000 1.343 17 Y CA -0.495 57.848 58.100 0.405 0.000 1.693 17 Y CB 0.742 39.429 38.460 0.377 0.000 1.553 17 Y HN 0.374 nan 8.280 nan 0.000 0.599 18 R N 1.356 122.161 120.500 0.508 0.000 2.772 18 R HA 0.294 4.635 4.340 0.000 0.000 0.288 18 R C -1.892 174.544 176.300 0.228 0.000 1.365 18 R CA -0.468 55.829 56.100 0.328 0.000 1.023 18 R CB 0.275 30.737 30.300 0.269 0.000 1.261 18 R HN 0.500 nan 8.270 nan 0.000 0.422 19 I N 3.941 124.586 120.570 0.126 0.000 2.710 19 I HA 0.147 4.317 4.170 0.000 0.000 0.286 19 I C 0.522 176.604 176.117 -0.059 0.000 1.181 19 I CA 0.314 61.627 61.300 0.022 0.000 1.430 19 I CB 0.781 38.755 38.000 -0.043 0.000 1.367 19 I HN 0.400 nan 8.210 nan 0.000 0.577 20 V N 6.588 126.452 119.914 -0.084 0.000 3.264 20 V HA 0.366 4.486 4.120 0.000 0.000 0.294 20 V C -1.343 174.632 176.094 -0.199 0.000 1.429 20 V CA -0.818 61.355 62.300 -0.211 0.000 1.053 20 V CB 2.642 34.276 31.823 -0.314 0.000 1.128 20 V HN 0.461 nan 8.190 nan 0.000 0.452 21 V N 4.101 123.813 119.914 -0.336 0.000 2.288 21 V HA 0.748 4.868 4.120 0.000 0.000 0.266 21 V C -0.031 175.866 176.094 -0.329 0.000 1.048 21 V CA 0.999 63.044 62.300 -0.426 0.000 0.842 21 V CB 0.690 31.961 31.823 -0.920 0.000 1.064 21 V HN 1.181 nan 8.190 nan 0.000 0.472 22 T N 3.623 118.079 114.554 -0.163 0.000 2.940 22 T HA 0.354 4.704 4.350 0.000 0.000 0.288 22 T C -0.689 173.966 174.700 -0.075 0.000 1.045 22 T CA -0.637 61.415 62.100 -0.080 0.000 1.018 22 T CB 1.730 70.606 68.868 0.014 0.000 1.151 22 T HN 0.772 nan 8.240 nan 0.000 0.529 23 D N 1.787 122.160 120.400 -0.044 0.000 2.380 23 D HA 0.356 4.997 4.640 0.000 0.000 0.230 23 D C 1.486 177.779 176.300 -0.010 0.000 1.154 23 D CA 0.262 54.247 54.000 -0.025 0.000 0.859 23 D CB 1.204 41.996 40.800 -0.013 0.000 1.045 23 D HN 0.768 nan 8.370 nan 0.000 0.495 24 A N 6.065 128.881 122.820 -0.006 0.000 1.792 24 A HA -0.385 3.935 4.320 0.000 0.000 0.277 24 A C 2.059 179.644 177.584 0.000 0.000 2.778 24 A CA 2.311 54.349 52.037 0.000 0.000 0.839 24 A CB -0.752 18.251 19.000 0.006 0.000 0.828 24 A HN 0.808 nan 8.150 nan 0.000 0.533 25 R N -0.732 119.768 120.500 0.000 0.000 2.170 25 R HA -0.084 4.256 4.340 0.000 0.000 0.242 25 R C 1.401 177.697 176.300 -0.006 0.000 1.145 25 R CA 0.988 57.087 56.100 -0.002 0.000 0.984 25 R CB -0.331 29.969 30.300 -0.000 0.000 0.869 25 R HN 0.579 nan 8.270 nan 0.000 0.455 26 R N 1.780 122.276 120.500 -0.008 0.000 2.980 26 R HA -0.022 4.318 4.340 0.000 0.000 0.285 26 R C 0.356 176.646 176.300 -0.016 0.000 1.072 26 R CA 0.480 56.572 56.100 -0.013 0.000 1.203 26 R CB 0.211 30.504 30.300 -0.013 0.000 1.163 26 R HN 0.115 nan 8.270 nan 0.000 0.545 27 K N 0.947 121.331 120.400 -0.027 0.000 2.098 27 K HA 0.132 4.452 4.320 0.000 0.000 0.257 27 K C 0.828 177.406 176.600 -0.036 0.000 0.999 27 K CA -0.559 55.707 56.287 -0.035 0.000 0.924 27 K CB 1.109 33.579 32.500 -0.050 0.000 1.028 27 K HN 0.493 nan 8.250 nan 0.000 0.466 28 R N 0.672 121.147 120.500 -0.040 0.000 2.115 28 R HA -0.196 4.144 4.340 0.000 0.000 0.239 28 R C 0.192 176.455 176.300 -0.062 0.000 1.133 28 R CA 2.492 58.569 56.100 -0.039 0.000 0.935 28 R CB -0.089 30.179 30.300 -0.053 0.000 0.853 28 R HN 0.702 nan 8.270 nan 0.000 0.433 29 D N -0.421 119.903 120.400 -0.126 0.000 2.427 29 D HA 0.163 4.803 4.640 0.000 0.000 0.224 29 D C 0.511 176.713 176.300 -0.165 0.000 1.157 29 D CA 0.338 54.219 54.000 -0.199 0.000 0.828 29 D CB 0.487 41.081 40.800 -0.344 0.000 0.974 29 D HN 0.407 nan 8.370 nan 0.000 0.498 30 G N 0.663 109.396 108.800 -0.111 0.000 2.467 30 G HA2 -0.059 3.901 3.960 0.000 0.000 0.243 30 G HA3 -0.059 3.901 3.960 0.000 0.000 0.243 30 G C 0.102 174.896 174.900 -0.177 0.000 1.521 30 G CA -0.528 44.502 45.100 -0.116 0.000 1.055 30 G HN 0.153 nan 8.290 nan 0.000 0.553 31 K N 0.826 121.147 120.400 -0.132 0.000 2.244 31 K HA 0.275 4.596 4.320 0.000 0.000 0.263 31 K C -0.413 176.155 176.600 -0.054 0.000 1.103 31 K CA -0.485 55.706 56.287 -0.160 0.000 0.966 31 K CB -0.130 32.318 32.500 -0.088 0.000 1.429 31 K HN 0.533 nan 8.250 nan 0.000 0.434 32 Y N 1.842 122.131 120.300 -0.019 0.000 2.314 32 Y HA 0.141 4.691 4.550 0.000 0.000 0.334 32 Y C 0.974 176.825 175.900 -0.082 0.000 1.266 32 Y CA -1.499 56.568 58.100 -0.055 0.000 1.391 32 Y CB 0.475 38.914 38.460 -0.036 0.000 1.306 32 Y HN 0.232 nan 8.280 nan 0.000 0.558 33 I N 0.185 120.804 120.570 0.081 0.000 2.500 33 I HA -0.027 4.143 4.170 0.000 0.000 0.252 33 I C 0.600 176.677 176.117 -0.067 0.000 1.142 33 I CA 1.222 62.494 61.300 -0.046 0.000 1.451 33 I CB -0.894 36.948 38.000 -0.263 0.000 1.093 33 I HN 0.845 nan 8.210 nan 0.000 0.430 34 E N 1.356 121.425 120.200 -0.220 0.000 2.647 34 E HA 0.041 4.392 4.350 0.000 0.000 0.320 34 E C -0.931 175.394 176.600 -0.459 0.000 0.951 34 E CA -0.432 55.816 56.400 -0.253 0.000 0.809 34 E CB 1.566 31.194 29.700 -0.120 0.000 1.295 34 E HN 0.080 nan 8.360 nan 0.000 0.407 35 K N 6.486 126.543 120.400 -0.571 0.000 2.378 35 K HA 0.164 4.484 4.320 0.000 0.000 0.288 35 K C 1.131 177.581 176.600 -0.251 0.000 1.057 35 K CA -0.099 55.860 56.287 -0.547 0.000 0.971 35 K CB 0.282 32.495 32.500 -0.478 0.000 0.975 35 K HN 0.568 nan 8.250 nan 0.000 0.475 36 I N 1.315 121.763 120.570 -0.203 0.000 2.499 36 I HA 0.308 4.478 4.170 0.000 0.000 0.243 36 I C 0.932 176.979 176.117 -0.117 0.000 1.085 36 I CA -0.072 61.158 61.300 -0.117 0.000 1.422 36 I CB -0.070 37.880 38.000 -0.084 0.000 1.165 36 I HN 0.568 nan 8.210 nan 0.000 0.440 37 G N -0.575 108.147 108.800 -0.130 0.000 2.866 37 G HA2 0.576 4.536 3.960 0.000 0.000 0.289 37 G HA3 0.576 4.536 3.960 0.000 0.000 0.289 37 G C -1.434 173.415 174.900 -0.084 0.000 1.396 37 G CA -0.408 44.576 45.100 -0.192 0.000 0.848 37 G HN 0.377 nan 8.290 nan 0.000 0.515 38 Y N -1.986 118.316 120.300 0.004 0.000 2.914 38 Y HA 0.887 5.437 4.550 0.000 0.000 0.324 38 Y C -0.400 175.589 175.900 0.148 0.000 1.280 38 Y CA -1.909 56.229 58.100 0.064 0.000 1.133 38 Y CB 0.841 39.325 38.460 0.041 0.000 1.395 38 Y HN 0.808 nan 8.280 nan 0.000 0.645 39 Y N -0.755 119.774 120.300 0.382 0.000 2.963 39 Y HA 0.479 5.029 4.550 0.000 0.000 0.322 39 Y C -2.266 173.729 175.900 0.159 0.000 1.553 39 Y CA -1.091 57.107 58.100 0.163 0.000 1.098 39 Y CB 1.526 40.026 38.460 0.067 0.000 2.098 39 Y HN 0.779 nan 8.280 nan 0.000 0.413 40 D N 1.021 120.868 120.400 -0.922 0.000 2.590 40 D HA 0.145 4.785 4.640 0.000 0.000 0.121 40 D C -2.683 173.143 176.300 -0.790 0.000 0.991 40 D CA -0.422 53.206 54.000 -0.620 0.000 1.462 40 D CB 0.916 41.513 40.800 -0.338 0.000 2.533 40 D HN 0.283 nan 8.370 nan 0.000 0.758 41 P HA 0.016 nan 4.420 nan 0.000 0.237 41 P C 0.827 178.098 177.300 -0.047 0.000 1.178 41 P CA 0.228 63.204 63.100 -0.207 0.000 0.766 41 P CB 0.313 32.023 31.700 0.018 0.000 0.876 42 R N 0.230 120.686 120.500 -0.074 0.000 2.317 42 R HA 0.111 4.451 4.340 0.000 0.000 0.208 42 R C 0.558 176.832 176.300 -0.044 0.000 0.914 42 R CA -0.103 55.977 56.100 -0.035 0.000 1.060 42 R CB -0.203 30.086 30.300 -0.018 0.000 1.015 42 R HN -0.010 nan 8.270 nan 0.000 0.498 43 K N -0.187 120.206 120.400 -0.012 0.000 2.971 43 K HA -0.186 4.134 4.320 0.000 0.000 0.265 43 K C 0.987 177.567 176.600 -0.034 0.000 1.052 43 K CA 1.386 57.666 56.287 -0.013 0.000 0.780 43 K CB -2.096 30.227 32.500 -0.296 0.000 1.214 43 K HN 0.445 nan 8.250 nan 0.000 0.478 44 T N -3.744 110.802 114.554 -0.013 0.000 3.077 44 T HA -0.109 4.241 4.350 0.000 0.000 0.269 44 T C 0.850 175.566 174.700 0.027 0.000 1.146 44 T CA 1.226 63.328 62.100 0.004 0.000 1.091 44 T CB 0.027 68.913 68.868 0.031 0.000 0.892 44 T HN 0.348 nan 8.240 nan 0.000 0.533 45 T N 1.173 115.763 114.554 0.060 0.000 2.893 45 T HA 0.486 4.836 4.350 0.000 0.000 0.291 45 T C -2.151 172.630 174.700 0.134 0.000 1.028 45 T CA -2.021 60.130 62.100 0.086 0.000 0.995 45 T CB 2.191 71.114 68.868 0.091 0.000 1.051 45 T HN -0.195 nan 8.240 nan 0.000 0.470 46 P HA 0.069 nan 4.420 nan 0.000 0.226 46 P C 0.080 177.536 177.300 0.260 0.000 1.153 46 P CA 0.847 64.029 63.100 0.136 0.000 0.777 46 P CB 0.250 32.002 31.700 0.086 0.000 0.794 47 D N -0.061 120.489 120.400 0.250 0.000 2.587 47 D HA -0.002 4.638 4.640 0.000 0.000 0.233 47 D C 1.357 177.857 176.300 0.334 0.000 1.213 47 D CA -0.361 53.807 54.000 0.279 0.000 0.827 47 D CB -0.739 40.199 40.800 0.229 0.000 1.006 47 D HN 0.388 nan 8.370 nan 0.000 0.490 48 W N 1.244 122.593 121.300 0.081 0.000 2.547 48 W HA 0.020 4.680 4.660 0.000 0.000 0.262 48 W C -0.569 176.007 176.519 0.094 0.000 1.213 48 W CA 0.187 57.549 57.345 0.029 0.000 1.191 48 W CB -0.822 28.611 29.460 -0.046 0.000 1.142 48 W HN -0.011 nan 8.180 nan 0.000 0.611 49 L N 0.181 121.253 121.223 -0.252 0.000 2.724 49 L HA 0.599 4.939 4.340 0.000 0.000 0.258 49 L C -1.221 175.451 176.870 -0.331 0.000 0.967 49 L CA -1.039 53.588 54.840 -0.356 0.000 0.891 49 L CB 1.629 43.199 42.059 -0.815 0.000 1.456 49 L HN -0.162 nan 8.230 nan 0.000 0.416 50 K N 2.126 122.193 120.400 -0.555 0.000 2.587 50 K HA 0.828 5.148 4.320 0.000 0.000 0.276 50 K C -2.178 174.139 176.600 -0.471 0.000 0.956 50 K CA -0.279 55.638 56.287 -0.616 0.000 0.857 50 K CB 2.117 33.929 32.500 -1.146 0.000 1.431 50 K HN 0.541 nan 8.250 nan 0.000 0.420 51 V N 0.475 120.209 119.914 -0.300 0.000 3.130 51 V HA 0.445 4.565 4.120 0.000 0.000 0.308 51 V C -1.607 174.402 176.094 -0.142 0.000 1.413 51 V CA -0.818 61.362 62.300 -0.200 0.000 1.053 51 V CB 2.125 33.863 31.823 -0.141 0.000 1.075 51 V HN 0.848 nan 8.190 nan 0.000 0.465 52 D N -0.016 120.327 120.400 -0.095 0.000 2.472 52 D HA 0.325 4.965 4.640 0.000 0.000 0.248 52 D C 0.722 176.997 176.300 -0.042 0.000 1.271 52 D CA 0.187 54.150 54.000 -0.063 0.000 0.888 52 D CB 1.341 42.110 40.800 -0.051 0.000 1.337 52 D HN 0.417 nan 8.370 nan 0.000 0.526 53 V N 1.261 121.147 119.914 -0.047 0.000 2.370 53 V HA -0.267 3.853 4.120 0.000 0.000 0.252 53 V C 1.941 178.017 176.094 -0.031 0.000 1.068 53 V CA 1.439 63.709 62.300 -0.049 0.000 1.061 53 V CB -0.491 31.303 31.823 -0.049 0.000 0.656 53 V HN 0.357 nan 8.190 nan 0.000 0.455 54 E N 0.673 120.860 120.200 -0.021 0.000 2.065 54 E HA -0.239 4.111 4.350 0.000 0.000 0.201 54 E C 2.405 179.014 176.600 0.015 0.000 1.016 54 E CA 2.028 58.423 56.400 -0.008 0.000 0.818 54 E CB -0.399 29.296 29.700 -0.009 0.000 0.749 54 E HN 0.599 nan 8.360 nan 0.000 0.453 55 R N -0.049 120.466 120.500 0.025 0.000 2.075 55 R HA 0.174 4.514 4.340 0.000 0.000 0.220 55 R C 2.323 178.712 176.300 0.148 0.000 1.118 55 R CA 0.993 57.135 56.100 0.070 0.000 0.986 55 R CB -1.052 29.297 30.300 0.080 0.000 0.884 55 R HN 0.176 nan 8.270 nan 0.000 0.439 56 A N 1.538 124.413 122.820 0.092 0.000 1.986 56 A HA -0.218 4.102 4.320 0.000 0.000 0.220 56 A C 2.260 179.868 177.584 0.040 0.000 1.171 56 A CA 1.792 53.874 52.037 0.074 0.000 0.640 56 A CB -0.493 18.491 19.000 -0.026 0.000 0.811 56 A HN 0.252 nan 8.150 nan 0.000 0.451 57 R N -2.312 118.185 120.500 -0.006 0.000 2.115 57 R HA -0.127 4.213 4.340 0.000 0.000 0.226 57 R C 1.962 178.252 176.300 -0.016 0.000 1.100 57 R CA 1.391 57.459 56.100 -0.053 0.000 0.980 57 R CB -0.412 29.846 30.300 -0.070 0.000 0.875 57 R HN 0.618 nan 8.270 nan 0.000 0.445 58 Y N 0.105 120.324 120.300 -0.135 0.000 2.044 58 Y HA -0.271 4.279 4.550 0.000 0.000 0.264 58 Y C 1.564 177.325 175.900 -0.232 0.000 1.111 58 Y CA 1.961 59.906 58.100 -0.259 0.000 1.088 58 Y CB -1.091 37.100 38.460 -0.447 0.000 0.981 58 Y HN 0.058 nan 8.280 nan 0.000 0.478 59 W N 0.474 122.065 121.300 0.485 0.000 2.303 59 W HA -0.272 4.388 4.660 0.000 0.000 0.287 59 W C 2.367 178.940 176.519 0.090 0.000 1.213 59 W CA 1.351 58.866 57.345 0.283 0.000 1.203 59 W CB -0.654 28.876 29.460 0.117 0.000 1.136 59 W HN 0.187 nan 8.180 nan 0.000 0.547 60 L N 0.022 121.365 121.223 0.200 0.000 2.109 60 L HA -0.184 4.156 4.340 0.000 0.000 0.207 60 L C 2.768 179.645 176.870 0.011 0.000 1.086 60 L CA 1.485 56.369 54.840 0.072 0.000 0.760 60 L CB -1.110 40.930 42.059 -0.032 0.000 0.910 60 L HN 0.016 nan 8.230 nan 0.000 0.437 61 S N 0.118 115.783 115.700 -0.058 0.000 2.419 61 S HA -0.116 4.354 4.470 0.000 0.000 0.235 61 S C 1.276 175.810 174.600 -0.111 0.000 1.019 61 S CA 1.071 59.196 58.200 -0.125 0.000 0.982 61 S CB -0.777 62.279 63.200 -0.239 0.000 0.789 61 S HN 0.283 nan 8.310 nan 0.000 0.490 62 V N -0.895 118.975 119.914 -0.074 0.000 3.023 62 V HA 0.702 4.822 4.120 0.000 0.000 0.384 62 V C 0.845 176.976 176.094 0.061 0.000 1.289 62 V CA -0.673 61.612 62.300 -0.024 0.000 1.383 62 V CB -1.184 30.625 31.823 -0.023 0.000 1.388 62 V HN 0.662 nan 8.190 nan 0.000 0.551 63 G N 0.759 109.587 108.800 0.046 0.000 2.402 63 G HA2 0.164 4.124 3.960 0.000 0.000 0.206 63 G HA3 0.164 4.124 3.960 0.000 0.000 0.206 63 G C 0.465 175.424 174.900 0.097 0.000 0.637 63 G CA 0.264 45.400 45.100 0.061 0.000 0.974 63 G HN 1.749 nan 8.290 nan 0.000 0.308 64 A N 3.516 126.395 122.820 0.098 0.000 2.644 64 A HA 0.526 4.846 4.320 0.000 0.000 0.193 64 A C 1.214 178.843 177.584 0.075 0.000 1.464 64 A CA 1.157 53.258 52.037 0.107 0.000 1.095 64 A CB -0.051 19.051 19.000 0.170 0.000 1.405 64 A HN 2.229 nan 8.150 nan 0.000 0.558 65 Q N 1.264 121.108 119.800 0.073 0.000 3.173 65 Q HA -0.142 4.198 4.340 0.000 0.000 0.188 65 Q C -2.394 173.641 176.000 0.058 0.000 1.588 65 Q CA 0.827 56.674 55.803 0.073 0.000 0.517 65 Q CB -0.878 27.898 28.738 0.064 0.000 0.826 65 Q HN 0.464 nan 8.270 nan 0.000 0.407 66 P HA 0.120 nan 4.420 nan 0.000 0.279 66 P C -0.219 177.099 177.300 0.030 0.000 1.282 66 P CA -0.334 62.789 63.100 0.038 0.000 0.788 66 P CB 0.389 32.112 31.700 0.039 0.000 1.139 67 T N -0.347 114.214 114.554 0.013 0.000 2.716 67 T HA -0.030 4.320 4.350 0.000 0.000 0.335 67 T C 1.159 175.858 174.700 -0.001 0.000 1.081 67 T CA -0.147 61.956 62.100 0.004 0.000 1.073 67 T CB -0.163 68.701 68.868 -0.006 0.000 0.993 67 T HN 0.382 nan 8.240 nan 0.000 0.547 68 D N 0.719 121.114 120.400 -0.009 0.000 2.081 68 D HA -0.111 4.529 4.640 0.000 0.000 0.194 68 D C 2.245 178.522 176.300 -0.038 0.000 0.986 68 D CA 1.724 55.712 54.000 -0.019 0.000 0.837 68 D CB -0.780 40.008 40.800 -0.019 0.000 0.985 68 D HN 0.693 nan 8.370 nan 0.000 0.448 69 T N -0.002 114.521 114.554 -0.052 0.000 3.052 69 T HA -0.029 4.321 4.350 0.000 0.000 0.270 69 T C 1.513 176.135 174.700 -0.131 0.000 1.147 69 T CA 1.240 63.285 62.100 -0.092 0.000 1.089 69 T CB -0.098 68.708 68.868 -0.102 0.000 0.875 69 T HN 0.165 nan 8.240 nan 0.000 0.541 70 A N 2.455 125.226 122.820 -0.083 0.000 1.844 70 A HA 0.090 4.410 4.320 0.000 0.000 0.212 70 A C 2.326 179.889 177.584 -0.036 0.000 1.221 70 A CA 1.095 53.083 52.037 -0.081 0.000 0.607 70 A CB -0.575 18.405 19.000 -0.034 0.000 0.878 70 A HN 0.685 nan 8.150 nan 0.000 0.451 71 R N -0.259 120.258 120.500 0.030 0.000 2.200 71 R HA -0.119 4.221 4.340 0.000 0.000 0.234 71 R C 2.078 178.412 176.300 0.057 0.000 1.127 71 R CA 1.511 57.696 56.100 0.141 0.000 0.989 71 R CB -0.522 29.866 30.300 0.146 0.000 0.869 71 R HN 0.461 nan 8.270 nan 0.000 0.459 72 R N 1.243 121.721 120.500 -0.037 0.000 2.081 72 R HA -0.027 4.313 4.340 0.000 0.000 0.235 72 R C 2.020 178.290 176.300 -0.051 0.000 1.131 72 R CA 1.451 57.511 56.100 -0.068 0.000 0.960 72 R CB -0.179 30.073 30.300 -0.079 0.000 0.856 72 R HN 0.335 nan 8.270 nan 0.000 0.436 73 L N 0.884 122.055 121.223 -0.087 0.000 2.610 73 L HA -0.020 4.320 4.340 0.000 0.000 0.232 73 L C 1.810 178.661 176.870 -0.032 0.000 1.149 73 L CA 0.146 54.919 54.840 -0.110 0.000 0.872 73 L CB -0.012 41.898 42.059 -0.247 0.000 0.992 73 L HN 0.241 nan 8.230 nan 0.000 0.447 74 L N -1.086 120.187 121.223 0.083 0.000 2.307 74 L HA 0.016 4.356 4.340 0.000 0.000 0.211 74 L C 2.637 179.680 176.870 0.287 0.000 1.099 74 L CA 0.499 55.450 54.840 0.185 0.000 0.816 74 L CB -0.168 42.072 42.059 0.302 0.000 0.952 74 L HN 0.194 nan 8.230 nan 0.000 0.455 75 R N -0.089 120.560 120.500 0.247 0.000 2.080 75 R HA -0.099 4.241 4.340 0.000 0.000 0.222 75 R C 1.967 178.313 176.300 0.076 0.000 1.107 75 R CA 0.605 56.798 56.100 0.156 0.000 0.980 75 R CB -0.007 30.258 30.300 -0.058 0.000 0.879 75 R HN 0.277 nan 8.270 nan 0.000 0.439 76 Q N -0.106 119.718 119.800 0.039 0.000 2.541 76 Q HA -0.049 4.291 4.340 0.000 0.000 0.215 76 Q C 0.432 176.441 176.000 0.015 0.000 0.977 76 Q CA 0.889 56.711 55.803 0.031 0.000 0.934 76 Q CB 0.351 29.101 28.738 0.020 0.000 0.988 76 Q HN 0.289 nan 8.270 nan 0.000 0.521 77 A N -0.939 121.893 122.820 0.020 0.000 2.716 77 A HA 0.415 4.735 4.320 0.000 0.000 0.252 77 A C 0.543 178.145 177.584 0.031 0.000 1.144 77 A CA 0.145 52.181 52.037 -0.002 0.000 0.995 77 A CB 0.281 19.251 19.000 -0.051 0.000 1.252 77 A HN 0.342 nan 8.150 nan 0.000 0.593 78 G N -0.508 108.340 108.800 0.081 0.000 2.712 78 G HA2 0.012 3.972 3.960 0.000 0.000 0.243 78 G HA3 0.012 3.972 3.960 0.000 0.000 0.243 78 G C 0.375 175.329 174.900 0.089 0.000 0.118 78 G CA 0.409 45.585 45.100 0.127 0.000 1.170 78 G HN 0.998 nan 8.290 nan 0.000 0.560 79 V N 2.512 122.500 119.914 0.124 0.000 3.359 79 V HA 0.178 4.299 4.120 0.000 0.000 0.270 79 V C 1.747 177.721 176.094 -0.201 0.000 1.583 79 V CA 0.936 63.163 62.300 -0.121 0.000 1.019 79 V CB -0.213 31.422 31.823 -0.313 0.000 0.831 79 V HN 0.632 nan 8.190 nan 0.000 0.426 80 F N 0.550 120.496 119.950 -0.007 0.000 2.619 80 F HA 0.331 4.858 4.527 0.000 0.000 0.293 80 F C 1.384 177.180 175.800 -0.006 0.000 1.119 80 F CA -0.328 57.668 58.000 -0.006 0.000 1.445 80 F CB -0.121 38.876 39.000 -0.006 0.000 1.119 80 F HN -0.074 nan 8.300 nan 0.000 0.573 81 R N 2.934 123.556 120.500 0.203 0.000 2.458 81 R HA -0.023 4.317 4.340 0.000 0.000 0.303 81 R C 1.055 177.392 176.300 0.062 0.000 1.013 81 R CA 0.069 56.233 56.100 0.108 0.000 1.026 81 R CB 0.338 30.689 30.300 0.084 0.000 0.948 81 R HN 0.226 nan 8.270 nan 0.000 0.417 82 Q N 4.097 123.926 119.800 0.048 0.000 2.219 82 Q HA 0.030 4.370 4.340 0.000 0.000 0.209 82 Q C -0.173 175.839 176.000 0.019 0.000 0.854 82 Q CA -0.034 55.785 55.803 0.026 0.000 0.960 82 Q CB 0.515 29.266 28.738 0.023 0.000 1.116 82 Q HN 0.763 nan 8.270 nan 0.000 0.500 83 E N -0.116 120.098 120.200 0.023 0.000 4.665 83 E HA -0.286 4.064 4.350 0.000 0.000 0.181 83 E C 0.333 176.941 176.600 0.014 0.000 1.307 83 E CA 2.330 58.740 56.400 0.017 0.000 2.299 83 E CB -1.701 28.006 29.700 0.012 0.000 1.862 83 E HN 0.695 nan 8.360 nan 0.000 0.373 84 A N 0.000 122.827 122.820 0.011 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486