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 2pkt_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMTTQQIDLQ GPGPWGFRLV GGKDFEQPLA ISRVTPGSKA ALANLCIGDV DATA SEQUENCE ITAIDGENTS NMTHLEAQNR IKGCTDNLTL TVARSEHESD L 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.581 174.600 -0.032 0.000 1.055 0 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 0 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 1 M N 3.141 122.725 119.600 -0.027 0.000 2.188 1 M HA 0.516 4.989 4.480 -0.011 0.000 0.357 1 M C 0.083 176.371 176.300 -0.020 0.000 1.204 1 M CA -0.003 55.284 55.300 -0.022 0.000 1.095 1 M CB 1.140 33.727 32.600 -0.022 0.000 1.604 1 M HN 1.038 nan 8.290 nan 0.000 0.464 2 T N -0.056 114.486 114.554 -0.019 0.000 2.861 2 T HA 0.733 5.077 4.350 -0.011 0.000 0.287 2 T C -0.290 174.395 174.700 -0.025 0.000 1.003 2 T CA -0.697 61.392 62.100 -0.019 0.000 0.977 2 T CB 1.680 70.538 68.868 -0.015 0.000 0.996 2 T HN 0.550 nan 8.240 nan 0.000 0.448 3 T N 2.735 117.274 114.554 -0.026 0.000 2.888 3 T HA 0.718 5.061 4.350 -0.011 0.000 0.284 3 T C -0.861 173.819 174.700 -0.034 0.000 1.017 3 T CA -0.740 61.341 62.100 -0.032 0.000 1.022 3 T CB 1.771 70.621 68.868 -0.030 0.000 1.013 3 T HN 0.822 nan 8.240 nan 0.000 0.465 4 Q N 1.186 120.960 119.800 -0.043 0.000 2.386 4 Q HA 0.306 4.640 4.340 -0.011 0.000 0.274 4 Q C -1.728 174.239 176.000 -0.056 0.000 1.011 4 Q CA -0.661 55.115 55.803 -0.045 0.000 0.867 4 Q CB 2.243 30.955 28.738 -0.043 0.000 1.409 4 Q HN 0.671 nan 8.270 nan 0.000 0.395 5 Q N 3.884 123.653 119.800 -0.053 0.000 2.274 5 Q HA 0.425 4.758 4.340 -0.011 0.000 0.256 5 Q C -1.002 174.956 176.000 -0.069 0.000 0.927 5 Q CA -0.426 55.339 55.803 -0.063 0.000 0.939 5 Q CB 0.795 29.502 28.738 -0.052 0.000 1.201 5 Q HN 0.486 nan 8.270 nan 0.000 0.426 6 I N 3.782 124.296 120.570 -0.092 0.000 2.406 6 I HA 0.335 4.498 4.170 -0.011 0.000 0.290 6 I C -0.888 175.159 176.117 -0.117 0.000 0.999 6 I CA -0.738 60.503 61.300 -0.099 0.000 1.124 6 I CB 1.649 39.578 38.000 -0.119 0.000 1.289 6 I HN 0.640 nan 8.210 nan 0.000 0.441 7 D N 7.246 127.590 120.400 -0.093 0.000 2.256 7 D HA 0.548 5.181 4.640 -0.011 0.000 0.240 7 D C -0.268 175.974 176.300 -0.097 0.000 1.062 7 D CA -0.163 53.777 54.000 -0.100 0.000 0.832 7 D CB 2.225 42.990 40.800 -0.059 0.000 1.135 7 D HN 0.271 nan 8.370 nan 0.000 0.484 8 L N 1.126 122.249 121.223 -0.166 0.000 2.322 8 L HA 0.363 4.696 4.340 -0.011 0.000 0.281 8 L C 0.262 177.135 176.870 0.005 0.000 1.014 8 L CA -0.880 53.891 54.840 -0.115 0.000 0.815 8 L CB 1.967 43.831 42.059 -0.324 0.000 1.247 8 L HN 0.142 nan 8.230 nan 0.000 0.421 9 Q N 1.728 121.626 119.800 0.162 0.000 2.274 9 Q HA 0.528 4.861 4.340 -0.011 0.000 0.256 9 Q C 0.234 176.464 176.000 0.383 0.000 0.927 9 Q CA -0.369 55.560 55.803 0.210 0.000 0.939 9 Q CB 1.522 30.335 28.738 0.126 0.000 1.201 9 Q HN 0.819 nan 8.270 nan 0.000 0.426 10 G N 4.267 113.305 108.800 0.397 0.000 2.621 10 G HA2 0.540 4.494 3.960 -0.011 0.000 0.271 10 G HA3 0.540 4.494 3.960 -0.011 0.000 0.271 10 G C -2.096 172.843 174.900 0.066 0.000 1.236 10 G CA -0.916 44.346 45.100 0.270 0.000 0.958 10 G HN 0.733 nan 8.290 nan 0.000 0.512 11 P HA 0.324 nan 4.420 nan 0.000 0.279 11 P C 0.445 177.423 177.300 -0.537 0.000 1.252 11 P CA -0.162 62.804 63.100 -0.224 0.000 0.811 11 P CB 1.403 33.008 31.700 -0.158 0.000 1.035 12 G N 1.237 109.438 108.800 -0.997 0.000 2.508 12 G HA2 0.407 4.361 3.960 -0.011 0.000 0.278 12 G HA3 0.407 4.361 3.960 -0.011 0.000 0.278 12 G C -2.139 172.407 174.900 -0.590 0.000 1.389 12 G CA -0.984 43.370 45.100 -1.244 0.000 1.050 12 G HN 0.386 nan 8.290 nan 0.000 0.522 13 P HA 0.066 nan 4.420 nan 0.000 0.266 13 P C -0.283 176.728 177.300 -0.481 0.000 1.193 13 P CA 0.023 62.805 63.100 -0.529 0.000 0.770 13 P CB 0.552 32.089 31.700 -0.273 0.000 0.836 14 W N 0.898 122.155 121.300 -0.072 0.000 2.658 14 W HA 0.257 4.907 4.660 -0.017 0.000 0.263 14 W C 1.301 177.865 176.519 0.076 0.000 1.274 14 W CA 0.351 57.719 57.345 0.039 0.000 1.343 14 W CB -0.253 29.313 29.460 0.176 0.000 1.106 14 W HN 0.622 nan 8.180 nan 0.000 0.615 15 G N 0.825 109.700 108.800 0.126 0.000 2.207 15 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.216 15 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.216 15 G C -0.571 174.457 174.900 0.214 0.000 1.053 15 G CA -0.212 44.958 45.100 0.116 0.000 0.764 15 G HN 0.387 nan 8.290 nan 0.000 0.495 16 F N -1.695 118.321 119.950 0.110 0.000 2.613 16 F HA 0.864 5.390 4.527 -0.001 0.000 0.310 16 F C -0.407 175.434 175.800 0.069 0.000 1.085 16 F CA -2.235 55.812 58.000 0.078 0.000 0.945 16 F CB 1.373 40.416 39.000 0.072 0.000 1.298 16 F HN 0.159 nan 8.300 nan 0.000 0.455 17 R N 3.016 123.669 120.500 0.255 0.000 2.255 17 R HA 0.661 4.994 4.340 -0.011 0.000 0.326 17 R C -1.822 174.640 176.300 0.269 0.000 0.986 17 R CA -0.808 55.384 56.100 0.154 0.000 0.847 17 R CB 1.272 31.629 30.300 0.096 0.000 1.111 17 R HN 0.898 nan 8.270 nan 0.000 0.452 18 L N 6.467 127.835 121.223 0.241 0.000 2.295 18 L HA 0.484 4.817 4.340 -0.011 0.000 0.285 18 L C -0.876 176.134 176.870 0.233 0.000 1.035 18 L CA -0.458 54.536 54.840 0.258 0.000 0.806 18 L CB 1.719 43.928 42.059 0.250 0.000 1.214 18 L HN 0.521 nan 8.230 nan 0.000 0.426 19 V N 2.414 122.428 119.914 0.168 0.000 3.074 19 V HA 1.101 5.214 4.120 -0.011 0.000 0.314 19 V C 0.194 176.351 176.094 0.104 0.000 1.117 19 V CA -0.008 62.355 62.300 0.105 0.000 1.014 19 V CB 0.898 32.714 31.823 -0.013 0.000 1.057 19 V HN 1.399 nan 8.190 nan 0.000 0.438 20 G N -0.145 108.652 108.800 -0.006 0.000 2.660 20 G HA2 0.530 4.483 3.960 -0.011 0.000 0.247 20 G HA3 0.530 4.483 3.960 -0.011 0.000 0.247 20 G C 0.271 175.289 174.900 0.197 0.000 1.328 20 G CA -0.164 44.945 45.100 0.016 0.000 0.884 20 G HN 3.138 nan 8.290 nan 0.000 0.531 21 G N -1.672 107.259 108.800 0.218 0.000 2.321 21 G HA2 0.560 4.514 3.960 -0.011 0.000 0.339 21 G HA3 0.560 4.514 3.960 -0.011 0.000 0.339 21 G C 0.198 175.247 174.900 0.249 0.000 1.518 21 G CA 0.314 45.575 45.100 0.268 0.000 0.994 21 G HN 1.596 nan 8.290 nan 0.000 0.668 22 K N 0.383 120.879 120.400 0.161 0.000 2.097 22 K HA -0.089 4.224 4.320 -0.011 0.000 0.206 22 K C 2.147 178.799 176.600 0.087 0.000 1.049 22 K CA 2.637 58.986 56.287 0.104 0.000 0.933 22 K CB -0.123 32.415 32.500 0.064 0.000 0.717 22 K HN 0.604 nan 8.250 nan 0.000 0.442 23 D N -0.857 119.590 120.400 0.079 0.000 2.310 23 D HA -0.176 4.457 4.640 -0.011 0.000 0.212 23 D C 1.194 177.374 176.300 -0.199 0.000 0.965 23 D CA 0.936 54.892 54.000 -0.073 0.000 0.879 23 D CB -0.408 40.306 40.800 -0.144 0.000 0.921 23 D HN 0.324 nan 8.370 nan 0.000 0.510 24 F N 0.441 120.410 119.950 0.033 0.000 2.749 24 F HA 0.159 4.682 4.527 -0.007 0.000 0.300 24 F C 0.577 176.389 175.800 0.020 0.000 1.103 24 F CA -0.194 57.819 58.000 0.022 0.000 1.342 24 F CB 0.138 39.151 39.000 0.023 0.000 1.098 24 F HN -0.287 nan 8.300 nan 0.000 0.586 25 E N 1.238 121.538 120.200 0.167 0.000 2.440 25 E HA -0.256 4.087 4.350 -0.011 0.000 0.246 25 E C -0.407 176.262 176.600 0.115 0.000 1.165 25 E CA 0.591 57.057 56.400 0.109 0.000 0.726 25 E CB -1.868 27.873 29.700 0.068 0.000 1.271 25 E HN 0.554 nan 8.360 nan 0.000 0.397 26 Q N -0.260 119.628 119.800 0.146 0.000 2.365 26 Q HA 0.449 4.782 4.340 -0.011 0.000 0.269 26 Q C -2.528 173.518 176.000 0.077 0.000 1.061 26 Q CA -2.104 53.757 55.803 0.096 0.000 0.816 26 Q CB 1.946 30.730 28.738 0.077 0.000 1.325 26 Q HN -0.135 nan 8.270 nan 0.000 0.446 27 P HA -0.048 nan 4.420 nan 0.000 0.266 27 P C -0.970 176.354 177.300 0.039 0.000 1.195 27 P CA -0.371 62.751 63.100 0.037 0.000 0.768 27 P CB 0.442 32.154 31.700 0.020 0.000 0.838 28 L N 3.175 124.420 121.223 0.037 0.000 2.456 28 L HA 0.438 4.772 4.340 -0.011 0.000 0.277 28 L C 0.021 176.900 176.870 0.014 0.000 1.124 28 L CA 0.595 55.456 54.840 0.035 0.000 0.880 28 L CB -1.164 40.908 42.059 0.021 0.000 1.192 28 L HN 0.481 nan 8.230 nan 0.000 0.463 29 A N 5.479 128.314 122.820 0.026 0.000 2.594 29 A HA 0.691 5.004 4.320 -0.011 0.000 0.291 29 A C -0.986 176.618 177.584 0.034 0.000 1.105 29 A CA -0.683 51.359 52.037 0.010 0.000 0.694 29 A CB 0.996 20.000 19.000 0.007 0.000 1.291 29 A HN 0.492 nan 8.150 nan 0.000 0.410 30 I N 2.019 122.595 120.570 0.010 0.000 2.325 30 I HA 0.239 4.403 4.170 -0.011 0.000 0.291 30 I C 1.136 177.283 176.117 0.050 0.000 1.019 30 I CA 0.052 61.380 61.300 0.047 0.000 1.302 30 I CB 1.815 39.798 38.000 -0.028 0.000 1.401 30 I HN 0.785 nan 8.210 nan 0.000 0.485 31 S N 5.934 121.680 115.700 0.076 0.000 2.559 31 S HA 0.305 4.768 4.470 -0.011 0.000 0.226 31 S C 0.488 175.121 174.600 0.055 0.000 1.000 31 S CA -0.401 57.829 58.200 0.050 0.000 0.948 31 S CB 0.486 63.708 63.200 0.036 0.000 0.870 31 S HN 0.733 nan 8.310 nan 0.000 0.497 32 R N 0.024 120.575 120.500 0.084 0.000 2.634 32 R HA 0.588 4.921 4.340 -0.011 0.000 0.263 32 R C -2.417 173.955 176.300 0.120 0.000 1.060 32 R CA -0.387 55.761 56.100 0.080 0.000 0.898 32 R CB 1.967 32.305 30.300 0.064 0.000 1.253 32 R HN 0.148 nan 8.270 nan 0.000 0.461 33 V N 1.701 121.674 119.914 0.097 0.000 2.760 33 V HA 0.437 4.550 4.120 -0.011 0.000 0.309 33 V C -0.461 175.685 176.094 0.086 0.000 1.077 33 V CA -0.780 61.591 62.300 0.118 0.000 0.910 33 V CB 2.340 34.219 31.823 0.094 0.000 1.008 33 V HN 0.780 nan 8.190 nan 0.000 0.424 34 T N 6.111 120.722 114.554 0.094 0.000 2.744 34 T HA 0.380 4.723 4.350 -0.011 0.000 0.291 34 T C -2.595 172.140 174.700 0.058 0.000 0.957 34 T CA -1.131 61.007 62.100 0.063 0.000 1.002 34 T CB 1.304 70.204 68.868 0.054 0.000 0.919 34 T HN 0.415 nan 8.240 nan 0.000 0.468 35 P HA 0.135 nan 4.420 nan 0.000 0.261 35 P C 1.140 178.461 177.300 0.035 0.000 1.173 35 P CA 0.987 64.109 63.100 0.036 0.000 0.760 35 P CB 0.234 31.949 31.700 0.025 0.000 0.783 36 G N 1.848 110.670 108.800 0.037 0.000 2.234 36 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.260 36 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.260 36 G C 0.517 175.446 174.900 0.048 0.000 0.987 36 G CA 0.402 45.523 45.100 0.036 0.000 0.625 36 G HN 0.827 nan 8.290 nan 0.000 0.532 37 S N -0.159 115.578 115.700 0.063 0.000 2.617 37 S HA 0.520 4.984 4.470 -0.011 0.000 0.259 37 S C 1.313 175.984 174.600 0.118 0.000 1.301 37 S CA 0.600 58.852 58.200 0.087 0.000 0.984 37 S CB 1.194 64.458 63.200 0.107 0.000 0.954 37 S HN 0.403 nan 8.310 nan 0.000 0.572 38 K N 0.524 121.025 120.400 0.169 0.000 2.148 38 K HA -0.028 4.285 4.320 -0.011 0.000 0.204 38 K C 2.394 179.110 176.600 0.194 0.000 1.050 38 K CA 1.163 57.573 56.287 0.204 0.000 0.942 38 K CB -0.637 32.061 32.500 0.331 0.000 0.724 38 K HN 0.691 nan 8.250 nan 0.000 0.446 39 A N 1.674 124.642 122.820 0.246 0.000 1.902 39 A HA -0.112 4.201 4.320 -0.011 0.000 0.217 39 A C 2.402 180.048 177.584 0.104 0.000 1.181 39 A CA 1.807 53.959 52.037 0.193 0.000 0.623 39 A CB -0.697 18.504 19.000 0.334 0.000 0.818 39 A HN 0.314 nan 8.150 nan 0.000 0.443 40 A N -0.226 122.658 122.820 0.107 0.000 1.902 40 A HA -0.046 4.268 4.320 -0.011 0.000 0.217 40 A C 2.125 179.738 177.584 0.049 0.000 1.181 40 A CA 1.522 53.599 52.037 0.067 0.000 0.623 40 A CB -0.639 18.400 19.000 0.064 0.000 0.818 40 A HN 0.471 nan 8.150 nan 0.000 0.443 41 L N -0.919 120.338 121.223 0.057 0.000 2.275 41 L HA -0.104 4.229 4.340 -0.011 0.000 0.215 41 L C 2.599 179.488 176.870 0.031 0.000 1.119 41 L CA 0.770 55.636 54.840 0.043 0.000 0.790 41 L CB -0.307 41.783 42.059 0.052 0.000 0.919 41 L HN 0.419 nan 8.230 nan 0.000 0.443 42 A N -0.626 122.212 122.820 0.030 0.000 2.278 42 A HA 0.007 4.321 4.320 -0.011 0.000 0.212 42 A C 0.748 178.326 177.584 -0.010 0.000 1.213 42 A CA 0.186 52.225 52.037 0.004 0.000 0.840 42 A CB -0.631 18.362 19.000 -0.010 0.000 0.866 42 A HN 0.626 nan 8.150 nan 0.000 0.489 43 N N -1.343 117.357 118.700 0.001 0.000 2.747 43 N HA -0.137 4.596 4.740 -0.011 0.000 0.249 43 N C -0.609 174.889 175.510 -0.020 0.000 1.107 43 N CA 0.339 53.386 53.050 -0.005 0.000 0.707 43 N CB -1.455 37.027 38.487 -0.008 0.000 1.054 43 N HN 0.538 nan 8.380 nan 0.000 0.555 44 L N 0.031 121.238 121.223 -0.027 0.000 2.439 44 L HA 0.362 4.696 4.340 -0.011 0.000 0.269 44 L C 0.480 177.335 176.870 -0.026 0.000 1.179 44 L CA -0.189 54.618 54.840 -0.056 0.000 0.828 44 L CB 0.737 42.733 42.059 -0.105 0.000 1.106 44 L HN 0.196 nan 8.230 nan 0.000 0.467 45 C N 2.738 122.017 119.300 -0.034 0.000 2.802 45 C HA 0.474 4.928 4.460 -0.011 0.000 0.307 45 C C 0.291 175.275 174.990 -0.010 0.000 1.222 45 C CA -1.069 57.943 59.018 -0.011 0.000 1.580 45 C CB 1.735 29.469 27.740 -0.010 0.000 2.119 45 C HN 0.591 nan 8.230 nan 0.000 0.479 46 I N 2.463 123.037 120.570 0.008 0.000 2.826 46 I HA 0.284 4.448 4.170 -0.011 0.000 0.295 46 I C 1.439 177.556 176.117 0.001 0.000 1.213 46 I CA 2.201 63.508 61.300 0.012 0.000 1.436 46 I CB 0.054 38.065 38.000 0.019 0.000 1.348 46 I HN 1.111 nan 8.210 nan 0.000 0.570 47 G N 3.904 112.704 108.800 -0.001 0.000 2.234 47 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.235 47 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.235 47 G C 0.011 174.901 174.900 -0.018 0.000 0.997 47 G CA -0.383 44.714 45.100 -0.005 0.000 0.623 47 G HN 0.596 nan 8.290 nan 0.000 0.514 48 D N 0.691 121.071 120.400 -0.032 0.000 2.455 48 D HA 0.439 5.072 4.640 -0.011 0.000 0.241 48 D C 0.469 176.734 176.300 -0.057 0.000 1.138 48 D CA 0.246 54.214 54.000 -0.053 0.000 0.877 48 D CB 1.745 42.495 40.800 -0.084 0.000 1.187 48 D HN 0.198 nan 8.370 nan 0.000 0.451 49 V N 3.812 123.694 119.914 -0.053 0.000 2.435 49 V HA 0.219 4.332 4.120 -0.011 0.000 0.290 49 V C 0.194 176.249 176.094 -0.065 0.000 1.030 49 V CA -0.862 61.410 62.300 -0.046 0.000 0.881 49 V CB 1.726 33.533 31.823 -0.028 0.000 0.983 49 V HN 0.343 nan 8.190 nan 0.000 0.445 50 I N 5.123 125.654 120.570 -0.066 0.000 2.291 50 I HA 0.183 4.346 4.170 -0.011 0.000 0.292 50 I C 1.474 177.561 176.117 -0.050 0.000 1.064 50 I CA 0.169 61.421 61.300 -0.079 0.000 1.269 50 I CB 0.777 38.724 38.000 -0.089 0.000 1.418 50 I HN 0.822 nan 8.210 nan 0.000 0.485 51 T N 1.975 116.499 114.554 -0.050 0.000 3.057 51 T HA 0.473 4.817 4.350 -0.011 0.000 0.254 51 T C 0.608 175.287 174.700 -0.034 0.000 1.094 51 T CA 0.100 62.179 62.100 -0.035 0.000 1.088 51 T CB 0.447 69.296 68.868 -0.033 0.000 0.934 51 T HN 0.613 nan 8.240 nan 0.000 0.497 52 A N 0.592 123.385 122.820 -0.045 0.000 2.566 52 A HA 0.709 5.023 4.320 -0.011 0.000 0.297 52 A C -1.498 176.054 177.584 -0.053 0.000 1.059 52 A CA -0.968 51.045 52.037 -0.041 0.000 0.691 52 A CB 1.094 20.071 19.000 -0.038 0.000 1.282 52 A HN 0.390 nan 8.150 nan 0.000 0.401 53 I N 1.847 122.392 120.570 -0.041 0.000 2.382 53 I HA 0.325 4.489 4.170 -0.011 0.000 0.286 53 I C -0.582 175.512 176.117 -0.038 0.000 1.002 53 I CA -0.346 60.927 61.300 -0.045 0.000 1.135 53 I CB 1.568 39.552 38.000 -0.027 0.000 1.288 53 I HN 0.695 nan 8.210 nan 0.000 0.448 54 D N 5.510 125.880 120.400 -0.050 0.000 2.708 54 D HA -0.200 4.434 4.640 -0.011 0.000 0.236 54 D C 1.209 177.491 176.300 -0.030 0.000 1.146 54 D CA 1.727 55.704 54.000 -0.039 0.000 0.662 54 D CB -0.837 39.947 40.800 -0.026 0.000 1.059 54 D HN 1.140 nan 8.370 nan 0.000 0.428 55 G N -0.801 107.978 108.800 -0.034 0.000 2.184 55 G HA2 -0.344 3.610 3.960 -0.011 0.000 0.264 55 G HA3 -0.344 3.610 3.960 -0.011 0.000 0.264 55 G C 0.001 174.888 174.900 -0.021 0.000 0.975 55 G CA 0.388 45.472 45.100 -0.027 0.000 0.642 55 G HN 0.392 nan 8.290 nan 0.000 0.536 56 E N 1.208 121.396 120.200 -0.019 0.000 2.105 56 E HA 0.202 4.546 4.350 -0.011 0.000 0.285 56 E C 0.437 177.029 176.600 -0.014 0.000 1.055 56 E CA -0.730 55.662 56.400 -0.013 0.000 0.843 56 E CB 0.660 30.355 29.700 -0.009 0.000 1.067 56 E HN 0.323 nan 8.360 nan 0.000 0.398 57 N N 1.998 120.691 118.700 -0.011 0.000 2.359 57 N HA -0.084 4.649 4.740 -0.011 0.000 0.261 57 N C 0.720 176.227 175.510 -0.006 0.000 1.267 57 N CA 0.493 53.537 53.050 -0.010 0.000 0.864 57 N CB 0.671 39.154 38.487 -0.007 0.000 1.063 57 N HN 0.380 nan 8.380 nan 0.000 0.474 58 T N -0.603 113.947 114.554 -0.006 0.000 3.107 58 T HA 0.076 4.419 4.350 -0.011 0.000 0.249 58 T C 1.665 176.371 174.700 0.010 0.000 1.096 58 T CA 0.052 62.153 62.100 0.000 0.000 1.012 58 T CB -0.024 68.841 68.868 -0.006 0.000 0.977 58 T HN 0.299 nan 8.240 nan 0.000 0.527 59 S N 2.840 118.545 115.700 0.008 0.000 2.380 59 S HA -0.138 4.325 4.470 -0.011 0.000 0.229 59 S C 1.480 176.093 174.600 0.021 0.000 1.043 59 S CA 1.846 60.053 58.200 0.013 0.000 1.038 59 S CB -0.399 62.805 63.200 0.008 0.000 0.872 59 S HN 0.757 nan 8.310 nan 0.000 0.456 60 N N -0.381 118.331 118.700 0.020 0.000 2.204 60 N HA 0.308 5.041 4.740 -0.011 0.000 0.219 60 N C -0.534 174.994 175.510 0.030 0.000 1.151 60 N CA -0.131 52.933 53.050 0.024 0.000 0.867 60 N CB 0.271 38.768 38.487 0.016 0.000 1.043 60 N HN 0.297 nan 8.380 nan 0.000 0.516 61 M N 1.493 121.113 119.600 0.033 0.000 2.200 61 M HA 0.080 4.554 4.480 -0.011 0.000 0.355 61 M C 0.682 177.023 176.300 0.068 0.000 1.283 61 M CA -0.077 55.246 55.300 0.038 0.000 1.124 61 M CB 0.665 33.280 32.600 0.025 0.000 1.625 61 M HN 0.184 nan 8.290 nan 0.000 0.463 62 T N -1.800 112.799 114.554 0.076 0.000 2.813 62 T HA 0.021 4.364 4.350 -0.011 0.000 0.297 62 T C 0.922 175.724 174.700 0.169 0.000 1.036 62 T CA -0.200 61.978 62.100 0.129 0.000 1.044 62 T CB 0.663 69.592 68.868 0.103 0.000 0.993 62 T HN 0.781 nan 8.240 nan 0.000 0.535 63 H N 0.520 119.707 119.070 0.194 0.000 2.319 63 H HA -0.065 4.486 4.556 -0.008 0.000 0.299 63 H C 1.897 177.297 175.328 0.120 0.000 1.092 63 H CA 2.116 58.266 56.048 0.170 0.000 1.302 63 H CB -0.284 29.622 29.762 0.240 0.000 1.373 63 H HN 0.472 nan 8.280 nan 0.000 0.497 64 L N 0.888 122.259 121.223 0.248 0.000 2.042 64 L HA -0.154 4.180 4.340 -0.011 0.000 0.210 64 L C 2.390 179.297 176.870 0.061 0.000 1.076 64 L CA 2.353 57.285 54.840 0.154 0.000 0.749 64 L CB -0.789 41.354 42.059 0.139 0.000 0.893 64 L HN 0.516 nan 8.230 nan 0.000 0.432 65 E N -0.752 119.479 120.200 0.052 0.000 2.051 65 E HA -0.236 4.107 4.350 -0.011 0.000 0.192 65 E C 2.098 178.700 176.600 0.002 0.000 0.991 65 E CA 1.214 57.630 56.400 0.028 0.000 0.799 65 E CB -0.215 29.503 29.700 0.030 0.000 0.748 65 E HN 0.582 nan 8.360 nan 0.000 0.449 66 A N 1.043 123.846 122.820 -0.028 0.000 1.877 66 A HA -0.274 4.039 4.320 -0.011 0.000 0.216 66 A C 2.209 179.755 177.584 -0.064 0.000 1.186 66 A CA 1.800 53.803 52.037 -0.056 0.000 0.620 66 A CB -0.754 18.186 19.000 -0.100 0.000 0.822 66 A HN 0.459 nan 8.150 nan 0.000 0.443 67 Q N -0.438 119.289 119.800 -0.121 0.000 2.061 67 Q HA -0.238 4.095 4.340 -0.011 0.000 0.204 67 Q C 1.737 177.741 176.000 0.007 0.000 0.984 67 Q CA 1.912 57.673 55.803 -0.069 0.000 0.846 67 Q CB -0.211 28.498 28.738 -0.049 0.000 0.902 67 Q HN 0.649 nan 8.270 nan 0.000 0.421 68 N N 0.364 119.074 118.700 0.017 0.000 2.166 68 N HA -0.116 4.618 4.740 -0.011 0.000 0.186 68 N C 1.687 177.219 175.510 0.037 0.000 1.019 68 N CA 1.073 54.142 53.050 0.031 0.000 0.856 68 N CB -0.219 38.287 38.487 0.032 0.000 0.993 68 N HN 0.236 nan 8.380 nan 0.000 0.426 69 R N 0.322 120.840 120.500 0.030 0.000 2.081 69 R HA 0.060 4.394 4.340 -0.011 0.000 0.235 69 R C 2.148 178.482 176.300 0.057 0.000 1.131 69 R CA 0.886 57.007 56.100 0.034 0.000 0.960 69 R CB -0.279 30.032 30.300 0.019 0.000 0.856 69 R HN 0.237 nan 8.270 nan 0.000 0.436 70 I N 0.801 121.414 120.570 0.071 0.000 2.252 70 I HA -0.248 3.915 4.170 -0.011 0.000 0.245 70 I C 2.045 178.279 176.117 0.195 0.000 1.102 70 I CA 1.330 62.709 61.300 0.132 0.000 1.385 70 I CB -0.127 37.971 38.000 0.163 0.000 1.064 70 I HN 0.082 nan 8.210 nan 0.000 0.414 71 K N 0.660 121.135 120.400 0.126 0.000 2.211 71 K HA -0.081 4.232 4.320 -0.011 0.000 0.203 71 K C 2.038 178.696 176.600 0.097 0.000 1.050 71 K CA 1.200 57.548 56.287 0.103 0.000 0.945 71 K CB -0.326 32.205 32.500 0.051 0.000 0.732 71 K HN 0.428 nan 8.250 nan 0.000 0.451 72 G N 0.560 109.414 108.800 0.090 0.000 2.534 72 G HA2 -0.138 3.815 3.960 -0.011 0.000 0.217 72 G HA3 -0.138 3.815 3.960 -0.011 0.000 0.217 72 G C 0.294 175.256 174.900 0.103 0.000 1.128 72 G CA 0.009 45.155 45.100 0.076 0.000 0.784 72 G HN 0.248 nan 8.290 nan 0.000 0.542 73 C N 1.867 121.264 119.300 0.162 0.000 2.383 73 C HA 0.434 4.887 4.460 -0.011 0.000 0.350 73 C C 1.759 176.929 174.990 0.300 0.000 1.173 73 C CA -0.366 58.781 59.018 0.215 0.000 1.645 73 C CB -0.375 27.498 27.740 0.222 0.000 2.221 73 C HN 0.324 nan 8.230 nan 0.000 0.528 74 T N 0.822 115.488 114.554 0.187 0.000 2.925 74 T HA -0.057 4.286 4.350 -0.011 0.000 0.245 74 T C 1.363 176.164 174.700 0.167 0.000 1.025 74 T CA 1.017 63.195 62.100 0.131 0.000 1.149 74 T CB -0.051 68.854 68.868 0.061 0.000 0.866 74 T HN 0.587 nan 8.240 nan 0.000 0.437 75 D N 2.015 122.507 120.400 0.153 0.000 2.162 75 D HA 0.066 4.700 4.640 -0.011 0.000 0.203 75 D C 0.369 176.792 176.300 0.205 0.000 0.967 75 D CA 0.848 54.932 54.000 0.139 0.000 0.840 75 D CB -0.046 40.806 40.800 0.086 0.000 0.972 75 D HN 0.575 nan 8.370 nan 0.000 0.482 76 N N -0.898 117.934 118.700 0.220 0.000 2.935 76 N HA 0.384 5.117 4.740 -0.011 0.000 0.248 76 N C -1.897 173.618 175.510 0.008 0.000 1.276 76 N CA -0.850 52.293 53.050 0.156 0.000 0.906 76 N CB 1.531 40.057 38.487 0.066 0.000 1.564 76 N HN -0.089 nan 8.380 nan 0.000 0.500 77 L N -0.072 120.991 121.223 -0.268 0.000 2.385 77 L HA 0.794 5.128 4.340 -0.011 0.000 0.273 77 L C -1.178 175.508 176.870 -0.306 0.000 0.990 77 L CA 0.083 54.688 54.840 -0.392 0.000 0.821 77 L CB 2.315 43.813 42.059 -0.935 0.000 1.279 77 L HN 0.788 nan 8.230 nan 0.000 0.412 78 T N 6.103 120.539 114.554 -0.196 0.000 2.792 78 T HA 0.660 5.004 4.350 -0.011 0.000 0.280 78 T C -0.543 174.065 174.700 -0.153 0.000 0.990 78 T CA -0.277 61.730 62.100 -0.155 0.000 0.960 78 T CB 0.792 69.602 68.868 -0.096 0.000 0.939 78 T HN 0.447 nan 8.240 nan 0.000 0.439 79 L N 2.554 123.677 121.223 -0.167 0.000 2.362 79 L HA 0.569 4.903 4.340 -0.011 0.000 0.271 79 L C 0.116 176.912 176.870 -0.124 0.000 1.002 79 L CA -0.937 53.809 54.840 -0.156 0.000 0.818 79 L CB 2.218 44.144 42.059 -0.221 0.000 1.298 79 L HN 0.533 nan 8.230 nan 0.000 0.420 80 T N 2.126 116.620 114.554 -0.100 0.000 2.749 80 T HA 0.521 4.864 4.350 -0.011 0.000 0.287 80 T C -0.282 174.365 174.700 -0.088 0.000 0.970 80 T CA -0.373 61.678 62.100 -0.082 0.000 0.980 80 T CB 1.600 70.432 68.868 -0.060 0.000 0.924 80 T HN 0.175 nan 8.240 nan 0.000 0.456 81 V N 2.579 122.440 119.914 -0.087 0.000 2.540 81 V HA 0.788 4.901 4.120 -0.011 0.000 0.302 81 V C -0.022 176.033 176.094 -0.065 0.000 1.035 81 V CA -1.015 61.230 62.300 -0.091 0.000 0.873 81 V CB 1.700 33.455 31.823 -0.115 0.000 0.992 81 V HN 1.051 nan 8.190 nan 0.000 0.428 82 A N 5.049 127.835 122.820 -0.057 0.000 2.317 82 A HA 0.881 5.194 4.320 -0.011 0.000 0.327 82 A C -0.291 177.270 177.584 -0.039 0.000 1.178 82 A CA -0.688 51.324 52.037 -0.042 0.000 0.817 82 A CB 0.972 19.952 19.000 -0.034 0.000 1.189 82 A HN 0.834 nan 8.150 nan 0.000 0.489 83 R N 1.808 122.289 120.500 -0.032 0.000 2.561 83 R HA 0.498 4.831 4.340 -0.011 0.000 0.297 83 R C -0.760 175.529 176.300 -0.018 0.000 0.969 83 R CA -0.197 55.888 56.100 -0.026 0.000 0.879 83 R CB 1.619 31.904 30.300 -0.025 0.000 1.178 83 R HN 0.701 nan 8.270 nan 0.000 0.445 84 S N 3.326 119.017 115.700 -0.014 0.000 2.474 84 S HA 0.177 4.641 4.470 -0.011 0.000 0.276 84 S C -0.858 173.741 174.600 -0.000 0.000 1.227 84 S CA -0.387 57.806 58.200 -0.011 0.000 1.050 84 S CB 0.337 63.531 63.200 -0.011 0.000 0.939 84 S HN 0.660 nan 8.310 nan 0.000 0.490 85 E N 3.031 123.234 120.200 0.004 0.000 2.390 85 E HA 0.300 4.643 4.350 -0.011 0.000 0.277 85 E C -1.363 175.270 176.600 0.055 0.000 0.939 85 E CA -1.016 55.404 56.400 0.032 0.000 0.769 85 E CB 0.813 30.529 29.700 0.028 0.000 1.251 85 E HN 0.736 nan 8.360 nan 0.000 0.450 86 H N 0.786 119.852 119.070 -0.007 0.000 2.604 86 H HA 0.213 4.762 4.556 -0.012 0.000 0.306 86 H C -0.904 174.421 175.328 -0.006 0.000 1.075 86 H CA -0.471 55.574 56.048 -0.006 0.000 1.357 86 H CB 1.011 30.770 29.762 -0.004 0.000 1.426 86 H HN 0.408 nan 8.280 nan 0.000 0.470 87 E N 3.443 123.800 120.200 0.260 0.000 2.092 87 E HA 0.218 4.561 4.350 -0.011 0.000 0.271 87 E C -0.865 175.850 176.600 0.193 0.000 0.919 87 E CA -0.621 55.873 56.400 0.156 0.000 0.760 87 E CB 1.583 31.328 29.700 0.074 0.000 1.106 87 E HN 0.429 nan 8.360 nan 0.000 0.408 88 S N 2.905 118.663 115.700 0.096 0.000 2.474 88 S HA 0.199 4.662 4.470 -0.011 0.000 0.321 88 S C -0.710 173.904 174.600 0.022 0.000 1.080 88 S CA -0.865 57.362 58.200 0.046 0.000 1.106 88 S CB 0.694 63.861 63.200 -0.055 0.000 0.984 88 S HN 0.387 nan 8.310 nan 0.000 0.464 89 D N 3.834 124.251 120.400 0.028 0.000 2.380 89 D HA 0.380 5.013 4.640 -0.011 0.000 0.230 89 D C -0.101 176.204 176.300 0.008 0.000 1.154 89 D CA 0.014 54.023 54.000 0.015 0.000 0.859 89 D CB 0.903 41.713 40.800 0.017 0.000 1.045 89 D HN 0.327 nan 8.370 nan 0.000 0.495 90 L N 0.000 121.224 121.223 0.001 0.000 2.949 90 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 90 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 90 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502