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 1jj2_1_Y DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.204 176.300 -0.161 0.000 0.000 10 R CA 0.000 56.058 56.100 -0.071 0.000 0.000 10 R CB 0.000 30.283 30.300 -0.028 0.000 0.000 11 T N -0.065 114.417 114.554 -0.120 0.000 3.098 11 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 11 T C 1.489 176.115 174.700 -0.124 0.000 1.145 11 T CA 1.417 63.423 62.100 -0.156 0.000 1.092 11 T CB -0.805 68.119 68.868 0.093 0.000 0.908 11 T HN 0.567 nan 8.240 nan 0.000 0.526 12 G N 2.070 110.817 108.800 -0.089 0.000 2.479 12 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 12 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 12 G C 1.564 176.431 174.900 -0.054 0.000 1.115 12 G CA 0.724 45.800 45.100 -0.040 0.000 0.757 12 G HN 0.646 nan 8.290 nan 0.000 0.560 13 R N -0.598 119.802 120.500 -0.167 0.000 2.237 13 R HA 0.112 4.452 4.340 -0.000 0.000 0.219 13 R C 1.653 177.967 176.300 0.024 0.000 1.080 13 R CA 0.842 56.864 56.100 -0.130 0.000 0.995 13 R CB -0.621 29.541 30.300 -0.230 0.000 0.875 13 R HN 0.418 nan 8.270 nan 0.000 0.462 14 F N 1.759 121.758 119.950 0.081 0.000 2.811 14 F HA 0.190 4.717 4.527 0.000 0.000 0.301 14 F C 1.803 177.587 175.800 -0.026 0.000 1.151 14 F CA -0.091 57.974 58.000 0.108 0.000 1.412 14 F CB 0.143 39.284 39.000 0.235 0.000 1.113 14 F HN 0.360 nan 8.300 nan 0.000 0.579 15 G N 2.302 111.187 108.800 0.142 0.000 2.594 15 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.297 15 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.297 15 G C -1.734 173.175 174.900 0.016 0.000 1.273 15 G CA 0.042 45.170 45.100 0.046 0.000 0.974 15 G HN 0.217 nan 8.290 nan 0.000 0.552 16 P HA 0.226 nan 4.420 nan 0.000 0.254 16 P C 0.351 177.571 177.300 -0.134 0.000 1.494 16 P CA 0.051 63.118 63.100 -0.056 0.000 0.961 16 P CB 0.115 31.787 31.700 -0.045 0.000 1.493 17 R N -0.872 119.468 120.500 -0.267 0.000 2.573 17 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 17 R C 0.367 176.329 176.300 -0.563 0.000 1.009 17 R CA -0.575 55.170 56.100 -0.592 0.000 1.059 17 R CB 0.389 29.997 30.300 -1.154 0.000 1.112 17 R HN 0.036 nan 8.270 nan 0.000 0.517 18 Y N -1.094 119.149 120.300 -0.095 0.000 4.167 18 Y HA -0.333 4.217 4.550 -0.000 0.000 0.343 18 Y C 0.879 176.731 175.900 -0.079 0.000 1.160 18 Y CA 0.642 58.664 58.100 -0.131 0.000 1.963 18 Y CB -1.612 36.685 38.460 -0.272 0.000 0.922 18 Y HN 1.052 nan 8.280 nan 0.000 0.443 19 G N -0.126 108.710 108.800 0.060 0.000 2.707 19 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 19 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 19 G C 0.271 175.205 174.900 0.057 0.000 1.315 19 G CA -0.404 44.722 45.100 0.043 0.000 0.832 19 G HN 0.299 nan 8.290 nan 0.000 0.573 20 L N 0.274 121.520 121.223 0.040 0.000 1.943 20 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 20 L C 3.172 180.067 176.870 0.042 0.000 1.074 20 L CA 2.473 57.338 54.840 0.041 0.000 0.759 20 L CB -0.550 41.525 42.059 0.027 0.000 0.888 20 L HN 0.776 nan 8.230 nan 0.000 0.433 21 K N 0.018 120.435 120.400 0.028 0.000 2.020 21 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 21 K C 2.051 178.663 176.600 0.020 0.000 1.050 21 K CA 1.672 57.971 56.287 0.020 0.000 0.929 21 K CB -0.363 32.142 32.500 0.009 0.000 0.714 21 K HN 0.229 nan 8.250 nan 0.000 0.443 22 I N 1.348 121.928 120.570 0.017 0.000 2.118 22 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 22 I C 2.582 178.726 176.117 0.045 0.000 1.070 22 I CA 1.668 62.966 61.300 -0.003 0.000 1.327 22 I CB -0.231 37.746 38.000 -0.039 0.000 1.034 22 I HN 0.271 nan 8.210 nan 0.000 0.405 23 R N -0.145 120.421 120.500 0.112 0.000 2.200 23 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 23 R C 1.923 178.308 176.300 0.142 0.000 1.033 23 R CA 0.597 56.829 56.100 0.220 0.000 1.000 23 R CB -0.640 29.870 30.300 0.350 0.000 0.906 23 R HN 0.140 nan 8.270 nan 0.000 0.462 24 V N 1.821 121.786 119.914 0.085 0.000 2.427 24 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 24 V C 2.363 178.480 176.094 0.039 0.000 1.051 24 V CA 1.720 64.053 62.300 0.055 0.000 1.048 24 V CB -0.413 31.433 31.823 0.038 0.000 0.666 24 V HN 0.352 nan 8.190 nan 0.000 0.456 25 R N -0.829 119.688 120.500 0.027 0.000 2.115 25 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 25 R C 2.172 178.463 176.300 -0.015 0.000 1.100 25 R CA 0.947 57.045 56.100 -0.002 0.000 0.980 25 R CB -0.352 29.935 30.300 -0.021 0.000 0.875 25 R HN 0.377 nan 8.270 nan 0.000 0.445 26 V N 1.066 120.997 119.914 0.028 0.000 2.427 26 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 26 V C 2.403 178.509 176.094 0.019 0.000 1.051 26 V CA 1.982 64.302 62.300 0.034 0.000 1.048 26 V CB -0.500 31.446 31.823 0.205 0.000 0.666 26 V HN 0.372 nan 8.190 nan 0.000 0.456 27 A N -0.165 122.679 122.820 0.040 0.000 1.873 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 27 A C 1.978 179.578 177.584 0.027 0.000 1.186 27 A CA 1.908 53.962 52.037 0.027 0.000 0.616 27 A CB -0.607 18.413 19.000 0.032 0.000 0.823 27 A HN 0.514 nan 8.150 nan 0.000 0.442 28 D N -0.197 120.215 120.400 0.020 0.000 2.092 28 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 28 D C 2.092 178.406 176.300 0.023 0.000 0.994 28 D CA 1.566 55.579 54.000 0.021 0.000 0.828 28 D CB -0.555 40.252 40.800 0.011 0.000 0.963 28 D HN 0.169 nan 8.370 nan 0.000 0.450 29 V N 1.131 121.032 119.914 -0.021 0.000 2.255 29 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 29 V C 2.198 178.309 176.094 0.028 0.000 1.051 29 V CA 1.825 64.089 62.300 -0.060 0.000 1.018 29 V CB -0.494 31.169 31.823 -0.267 0.000 0.641 29 V HN 0.250 nan 8.190 nan 0.000 0.445 30 E N -0.471 119.752 120.200 0.038 0.000 2.204 30 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 30 E C 2.137 178.866 176.600 0.215 0.000 0.989 30 E CA 1.211 57.724 56.400 0.188 0.000 0.824 30 E CB -0.136 29.644 29.700 0.132 0.000 0.756 30 E HN 0.645 nan 8.360 nan 0.000 0.477 31 I N 1.259 121.906 120.570 0.128 0.000 2.202 31 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 31 I C 2.263 178.466 176.117 0.143 0.000 1.091 31 I CA 1.286 62.649 61.300 0.105 0.000 1.368 31 I CB 0.105 38.141 38.000 0.061 0.000 1.058 31 I HN -0.048 nan 8.210 nan 0.000 0.410 32 K N -0.346 120.154 120.400 0.168 0.000 2.057 32 K HA -0.290 4.030 4.320 -0.000 0.000 0.207 32 K C 2.211 179.038 176.600 0.378 0.000 1.049 32 K CA 1.799 58.213 56.287 0.213 0.000 0.931 32 K CB -0.442 32.168 32.500 0.183 0.000 0.714 32 K HN 0.406 nan 8.250 nan 0.000 0.440 33 H N 1.474 120.714 119.070 0.283 0.000 2.321 33 H HA -0.112 4.444 4.556 0.000 0.000 0.295 33 H C 1.215 176.825 175.328 0.470 0.000 1.102 33 H CA 1.999 58.296 56.048 0.416 0.000 1.266 33 H CB 0.136 30.082 29.762 0.307 0.000 1.363 33 H HN 0.058 nan 8.280 nan 0.000 0.492 34 K N 0.376 120.944 120.400 0.279 0.000 2.444 34 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 34 K C 0.525 177.125 176.600 0.001 0.000 1.024 34 K CA -0.075 56.274 56.287 0.103 0.000 1.077 34 K CB 0.495 33.032 32.500 0.060 0.000 0.833 34 K HN 0.209 nan 8.250 nan 0.000 0.517 35 K N 1.714 122.079 120.400 -0.058 0.000 2.336 35 K HA 0.034 4.354 4.320 -0.000 0.000 0.262 35 K C -0.149 176.092 176.600 -0.599 0.000 0.992 35 K CA 0.293 56.425 56.287 -0.258 0.000 0.927 35 K CB 0.412 32.795 32.500 -0.195 0.000 0.956 35 K HN -0.052 nan 8.250 nan 0.000 0.495 36 K N 2.374 122.548 120.400 -0.377 0.000 2.368 36 K HA 0.067 4.387 4.320 -0.000 0.000 0.282 36 K C -0.354 175.990 176.600 -0.427 0.000 1.035 36 K CA -0.005 56.099 56.287 -0.304 0.000 0.973 36 K CB 0.382 32.797 32.500 -0.142 0.000 0.957 36 K HN 0.429 nan 8.250 nan 0.000 0.474 37 H N 2.072 121.152 119.070 0.017 0.000 2.495 37 H HA 0.213 4.769 4.556 0.000 0.000 0.348 37 H C -0.548 174.780 175.328 0.001 0.000 1.113 37 H CA -0.804 55.231 56.048 -0.020 0.000 1.195 37 H CB 1.473 31.194 29.762 -0.068 0.000 1.521 37 H HN 0.313 nan 8.280 nan 0.000 0.509 38 K N 1.616 122.077 120.400 0.101 0.000 2.310 38 K HA 0.151 4.471 4.320 -0.000 0.000 0.290 38 K C 0.199 176.853 176.600 0.089 0.000 1.077 38 K CA -0.288 56.038 56.287 0.066 0.000 0.922 38 K CB 0.684 33.196 32.500 0.020 0.000 1.057 38 K HN 0.441 nan 8.250 nan 0.000 0.479 39 C N 5.259 124.640 119.300 0.134 0.000 2.563 39 C HA 0.040 4.500 4.460 -0.000 0.000 0.411 39 C C -0.924 174.137 174.990 0.118 0.000 1.386 39 C CA -1.282 57.835 59.018 0.166 0.000 1.703 39 C CB -0.012 27.856 27.740 0.214 0.000 2.596 39 C HN 0.733 nan 8.230 nan 0.000 0.605 40 P HA -0.065 nan 4.420 nan 0.000 0.218 40 P C 1.656 178.932 177.300 -0.040 0.000 1.152 40 P CA 0.912 64.053 63.100 0.069 0.000 0.826 40 P CB 0.068 31.861 31.700 0.155 0.000 0.790 41 V N 0.395 120.205 119.914 -0.173 0.000 2.227 41 V HA -0.193 3.927 4.120 -0.000 0.000 0.238 41 V C 2.036 178.073 176.094 -0.095 0.000 1.039 41 V CA 1.958 64.078 62.300 -0.300 0.000 0.990 41 V CB -1.112 30.349 31.823 -0.604 0.000 0.635 41 V HN 0.259 nan 8.190 nan 0.000 0.453 42 C N 0.098 119.394 119.300 -0.007 0.000 2.672 42 C HA 0.654 5.114 4.460 -0.000 0.000 0.317 42 C C 1.788 176.842 174.990 0.107 0.000 2.142 42 C CA 0.097 59.162 59.018 0.078 0.000 1.910 42 C CB 0.117 27.958 27.740 0.169 0.000 1.919 42 C HN 0.612 nan 8.230 nan 0.000 0.515 43 G N -1.457 107.445 108.800 0.169 0.000 3.441 43 G HA2 0.324 4.284 3.960 -0.000 0.000 0.263 43 G HA3 0.324 4.284 3.960 -0.000 0.000 0.263 43 G C -0.072 174.912 174.900 0.141 0.000 1.014 43 G CA -0.037 45.138 45.100 0.125 0.000 0.833 43 G HN 0.527 nan 8.290 nan 0.000 0.514 44 F N 1.690 121.637 119.950 -0.005 0.000 2.506 44 F HA 0.283 4.810 4.527 -0.000 0.000 0.351 44 F C 1.184 176.980 175.800 -0.006 0.000 1.136 44 F CA 0.004 57.975 58.000 -0.047 0.000 1.298 44 F CB 1.075 39.980 39.000 -0.159 0.000 1.145 44 F HN -0.152 nan 8.300 nan 0.000 0.593 45 K N 4.505 124.877 120.400 -0.048 0.000 2.737 45 K HA 0.105 4.425 4.320 -0.000 0.000 0.251 45 K C -0.147 176.500 176.600 0.078 0.000 1.280 45 K CA 0.192 56.475 56.287 -0.007 0.000 1.219 45 K CB -0.086 32.351 32.500 -0.106 0.000 1.587 45 K HN 0.516 nan 8.250 nan 0.000 0.279 46 K N 1.545 122.049 120.400 0.173 0.000 2.972 46 K HA 0.228 4.548 4.320 -0.000 0.000 0.209 46 K C -0.507 176.214 176.600 0.203 0.000 1.128 46 K CA -0.194 56.206 56.287 0.188 0.000 1.024 46 K CB 0.652 33.297 32.500 0.241 0.000 0.754 46 K HN 0.172 nan 8.250 nan 0.000 0.454 47 L N 1.840 123.196 121.223 0.222 0.000 2.275 47 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 47 L C -0.019 177.074 176.870 0.373 0.000 1.046 47 L CA -0.332 54.682 54.840 0.290 0.000 0.805 47 L CB 0.797 43.030 42.059 0.290 0.000 1.193 47 L HN -0.013 nan 8.230 nan 0.000 0.426 48 K N 3.315 123.919 120.400 0.341 0.000 2.375 48 K HA 0.435 4.755 4.320 -0.000 0.000 0.249 48 K C -0.642 176.093 176.600 0.224 0.000 0.942 48 K CA -1.057 55.413 56.287 0.305 0.000 0.806 48 K CB 2.786 35.367 32.500 0.135 0.000 1.227 48 K HN 0.450 nan 8.250 nan 0.000 0.430 49 R N 1.007 121.494 120.500 -0.023 0.000 2.489 49 R HA 0.101 4.441 4.340 -0.000 0.000 0.287 49 R C 0.212 176.280 176.300 -0.387 0.000 1.053 49 R CA 0.390 56.072 56.100 -0.697 0.000 1.036 49 R CB 0.920 30.626 30.300 -0.990 0.000 0.966 49 R HN 0.869 nan 8.270 nan 0.000 0.432 50 A N 2.968 125.546 122.820 -0.403 0.000 2.197 50 A HA 0.319 4.639 4.320 -0.000 0.000 0.210 50 A C 0.635 178.085 177.584 -0.223 0.000 1.180 50 A CA 0.829 52.730 52.037 -0.227 0.000 0.846 50 A CB 0.578 19.482 19.000 -0.160 0.000 0.884 50 A HN 0.833 nan 8.150 nan 0.000 0.487 51 G N -1.884 106.726 108.800 -0.316 0.000 2.325 51 G HA2 0.372 4.332 3.960 -0.000 0.000 0.295 51 G HA3 0.372 4.332 3.960 -0.000 0.000 0.295 51 G C -0.929 173.801 174.900 -0.284 0.000 1.274 51 G CA -0.027 44.938 45.100 -0.225 0.000 0.857 51 G HN 0.032 nan 8.290 nan 0.000 0.499 52 T N 1.337 115.775 114.554 -0.193 0.000 2.751 52 T HA 0.401 4.751 4.350 -0.000 0.000 0.279 52 T C 1.579 176.147 174.700 -0.220 0.000 0.941 52 T CA 2.103 64.078 62.100 -0.208 0.000 1.192 52 T CB 0.062 68.846 68.868 -0.140 0.000 0.883 52 T HN 2.288 nan 8.240 nan 0.000 0.534 53 G N 3.872 112.519 108.800 -0.256 0.000 2.168 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 53 G C 0.164 174.972 174.900 -0.153 0.000 0.977 53 G CA -0.193 44.843 45.100 -0.107 0.000 0.659 53 G HN 0.720 nan 8.290 nan 0.000 0.533 54 I N -0.255 120.063 120.570 -0.420 0.000 2.362 54 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 54 I C -0.191 175.550 176.117 -0.627 0.000 0.994 54 I CA -0.958 60.133 61.300 -0.347 0.000 1.158 54 I CB 0.892 38.752 38.000 -0.233 0.000 1.315 54 I HN 0.090 nan 8.210 nan 0.000 0.451 55 W N 6.812 128.067 121.300 -0.075 0.000 2.761 55 W HA 0.747 5.407 4.660 -0.000 0.000 0.340 55 W C -0.283 176.196 176.519 -0.066 0.000 1.072 55 W CA -0.587 56.724 57.345 -0.057 0.000 1.215 55 W CB 1.547 30.974 29.460 -0.056 0.000 1.420 55 W HN 0.200 nan 8.180 nan 0.000 0.519 56 M N 2.511 122.227 119.600 0.193 0.000 2.470 56 M HA 0.429 4.909 4.480 -0.000 0.000 0.285 56 M C -1.488 174.917 176.300 0.174 0.000 1.213 56 M CA -0.579 54.792 55.300 0.120 0.000 0.901 56 M CB 1.741 34.369 32.600 0.047 0.000 1.718 56 M HN 0.613 nan 8.290 nan 0.000 0.469 57 C N 2.856 122.267 119.300 0.184 0.000 2.303 57 C HA 0.587 5.047 4.460 -0.000 0.000 0.341 57 C C 1.591 176.679 174.990 0.163 0.000 1.244 57 C CA 0.037 59.180 59.018 0.209 0.000 1.765 57 C CB -0.201 27.693 27.740 0.256 0.000 2.379 57 C HN 1.062 nan 8.230 nan 0.000 0.530 58 G N 2.638 111.532 108.800 0.157 0.000 2.598 58 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 58 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 58 G C 1.254 176.232 174.900 0.131 0.000 1.131 58 G CA 0.993 46.164 45.100 0.120 0.000 0.785 58 G HN 0.945 nan 8.290 nan 0.000 0.539 59 H N 0.365 119.464 119.070 0.048 0.000 2.287 59 H HA -0.062 4.494 4.556 -0.000 0.000 0.309 59 H C 2.461 177.779 175.328 -0.017 0.000 1.059 59 H CA 1.813 57.854 56.048 -0.013 0.000 1.357 59 H CB -0.393 29.337 29.762 -0.053 0.000 1.409 59 H HN 0.264 nan 8.280 nan 0.000 0.515 60 C N -1.303 117.955 119.300 -0.070 0.000 2.926 60 C HA 0.617 5.077 4.460 -0.000 0.000 0.272 60 C C 1.983 176.977 174.990 0.006 0.000 1.249 60 C CA 0.385 59.331 59.018 -0.122 0.000 1.691 60 C CB 0.011 27.709 27.740 -0.070 0.000 1.983 60 C HN 0.842 nan 8.230 nan 0.000 0.615 61 G N -0.165 108.677 108.800 0.069 0.000 2.199 61 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 61 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 61 G C -0.078 174.904 174.900 0.137 0.000 0.982 61 G CA 0.296 45.444 45.100 0.081 0.000 0.632 61 G HN 0.814 nan 8.290 nan 0.000 0.529 62 Y N 2.133 122.455 120.300 0.037 0.000 2.865 62 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 62 Y C 0.784 176.724 175.900 0.067 0.000 1.269 62 Y CA 0.579 58.708 58.100 0.048 0.000 1.585 62 Y CB 0.298 38.792 38.460 0.056 0.000 1.224 62 Y HN 0.234 nan 8.280 nan 0.000 0.554 63 K N 8.094 128.301 120.400 -0.321 0.000 2.293 63 K HA 0.478 4.798 4.320 -0.000 0.000 0.267 63 K C -1.069 175.229 176.600 -0.503 0.000 1.010 63 K CA -0.518 55.598 56.287 -0.285 0.000 0.875 63 K CB 0.303 32.720 32.500 -0.139 0.000 1.106 63 K HN 0.726 nan 8.250 nan 0.000 0.450 64 I N 0.777 121.143 120.570 -0.340 0.000 2.863 64 I HA 0.611 4.781 4.170 -0.000 0.000 0.311 64 I C -0.306 175.812 176.117 0.003 0.000 1.026 64 I CA -1.407 59.747 61.300 -0.244 0.000 1.077 64 I CB 2.012 39.927 38.000 -0.142 0.000 1.262 64 I HN 0.422 nan 8.210 nan 0.000 0.461 65 A N 2.200 125.030 122.820 0.018 0.000 2.290 65 A HA 0.874 5.194 4.320 -0.000 0.000 0.310 65 A C 0.099 177.763 177.584 0.134 0.000 1.202 65 A CA 0.049 52.131 52.037 0.075 0.000 0.837 65 A CB 0.506 19.522 19.000 0.026 0.000 1.139 65 A HN 1.069 nan 8.150 nan 0.000 0.509 66 G N 0.606 109.557 108.800 0.252 0.000 2.947 66 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 66 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 66 G C 0.212 175.232 174.900 0.200 0.000 1.243 66 G CA 0.012 45.209 45.100 0.163 0.000 0.802 66 G HN 1.179 nan 8.290 nan 0.000 0.560 67 G N -1.600 107.293 108.800 0.155 0.000 2.588 67 G HA2 0.357 4.317 3.960 -0.000 0.000 0.278 67 G HA3 0.357 4.317 3.960 -0.000 0.000 0.278 67 G C 0.982 175.994 174.900 0.186 0.000 1.307 67 G CA 0.468 45.639 45.100 0.119 0.000 1.016 67 G HN 0.683 nan 8.290 nan 0.000 0.503 68 C N -1.885 117.365 119.300 -0.084 0.000 2.475 68 C HA 0.117 4.577 4.460 -0.000 0.000 0.279 68 C C 1.658 176.315 174.990 -0.554 0.000 1.322 68 C CA 0.547 59.283 59.018 -0.470 0.000 1.734 68 C CB -1.044 26.130 27.740 -0.942 0.000 2.005 68 C HN 0.630 nan 8.230 nan 0.000 0.495 69 Y N -0.369 120.069 120.300 0.230 0.000 2.588 69 Y HA 0.342 4.892 4.550 -0.000 0.000 0.247 69 Y C 0.457 176.665 175.900 0.514 0.000 1.157 69 Y CA -0.208 58.021 58.100 0.214 0.000 1.215 69 Y CB -0.069 38.279 38.460 -0.186 0.000 1.245 69 Y HN 0.336 nan 8.280 nan 0.000 0.534 70 Q N 1.026 121.093 119.800 0.444 0.000 2.345 70 Q HA 0.249 4.589 4.340 -0.000 0.000 0.275 70 Q C -2.342 173.308 176.000 -0.584 0.000 1.063 70 Q CA -2.208 53.527 55.803 -0.114 0.000 0.819 70 Q CB 2.810 31.513 28.738 -0.058 0.000 1.356 70 Q HN -0.189 nan 8.270 nan 0.000 0.418 71 P HA -0.143 nan 4.420 nan 0.000 0.219 71 P C -0.539 176.412 177.300 -0.582 0.000 1.150 71 P CA 1.163 63.360 63.100 -1.505 0.000 0.814 71 P CB 0.658 31.486 31.700 -1.453 0.000 0.787 72 E N -0.223 119.742 120.200 -0.391 0.000 2.248 72 E HA 0.341 4.691 4.350 -0.000 0.000 0.267 72 E C -0.155 176.378 176.600 -0.113 0.000 0.877 72 E CA -0.593 55.693 56.400 -0.189 0.000 0.759 72 E CB 1.892 31.505 29.700 -0.145 0.000 1.182 72 E HN 0.007 nan 8.360 nan 0.000 0.418 73 T N -1.939 112.579 114.554 -0.060 0.000 2.952 73 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 73 T C 1.218 175.908 174.700 -0.017 0.000 1.024 73 T CA -0.800 61.285 62.100 -0.024 0.000 1.029 73 T CB 1.307 70.172 68.868 -0.004 0.000 1.094 73 T HN 0.136 nan 8.240 nan 0.000 0.515 74 V N 1.257 121.168 119.914 -0.004 0.000 2.568 74 V HA -0.103 4.017 4.120 -0.000 0.000 0.253 74 V C 2.883 178.976 176.094 -0.002 0.000 1.072 74 V CA 2.218 64.517 62.300 -0.003 0.000 1.084 74 V CB -1.583 30.243 31.823 0.004 0.000 0.676 74 V HN 1.056 nan 8.190 nan 0.000 0.469 75 A N 0.406 123.225 122.820 -0.000 0.000 1.935 75 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 75 A C 2.386 179.969 177.584 -0.002 0.000 1.178 75 A CA 1.216 53.253 52.037 0.001 0.000 0.640 75 A CB -0.879 18.123 19.000 0.004 0.000 0.825 75 A HN 0.489 nan 8.150 nan 0.000 0.447 76 G N 0.033 108.829 108.800 -0.006 0.000 2.448 76 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 76 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 76 G C 1.610 176.505 174.900 -0.008 0.000 1.127 76 G CA 1.042 46.138 45.100 -0.008 0.000 0.766 76 G HN 0.562 nan 8.290 nan 0.000 0.552 77 K N 0.423 120.816 120.400 -0.011 0.000 2.103 77 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 77 K C 2.900 179.497 176.600 -0.005 0.000 1.052 77 K CA 0.765 57.046 56.287 -0.010 0.000 0.945 77 K CB -0.125 32.367 32.500 -0.013 0.000 0.722 77 K HN 0.238 nan 8.250 nan 0.000 0.443 78 A N 1.223 124.042 122.820 -0.003 0.000 2.019 78 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 78 A C 2.315 179.899 177.584 0.000 0.000 1.164 78 A CA 1.209 53.245 52.037 -0.001 0.000 0.644 78 A CB -0.587 18.414 19.000 0.000 0.000 0.805 78 A HN 0.049 nan 8.150 nan 0.000 0.449 79 V N 0.185 120.099 119.914 0.001 0.000 2.261 79 V HA -0.372 3.748 4.120 -0.000 0.000 0.246 79 V C 2.626 178.722 176.094 0.003 0.000 1.047 79 V CA 2.333 64.635 62.300 0.003 0.000 1.015 79 V CB -0.857 30.968 31.823 0.004 0.000 0.642 79 V HN 0.609 nan 8.190 nan 0.000 0.446 80 M N -0.362 119.239 119.600 0.002 0.000 2.103 80 M HA -0.296 4.184 4.480 -0.000 0.000 0.255 80 M C 2.125 178.426 176.300 0.002 0.000 1.074 80 M CA 2.147 57.449 55.300 0.003 0.000 1.090 80 M CB -0.721 31.880 32.600 0.001 0.000 1.325 80 M HN 0.341 nan 8.290 nan 0.000 0.403 81 K N 0.766 121.167 120.400 0.001 0.000 1.969 81 K HA 0.079 4.399 4.320 -0.000 0.000 0.220 81 K C 1.284 177.885 176.600 0.002 0.000 1.040 81 K CA 0.790 57.077 56.287 0.001 0.000 0.981 81 K CB -0.727 31.773 32.500 0.000 0.000 0.746 81 K HN 0.298 nan 8.250 nan 0.000 0.444 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.002 0.000 0.836 82 A CB 0.000 19.001 19.000 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486