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 1f2l_1_D DATA FIRST_RESID 5 DATA SEQUENCE VTKcNITcSK MTSKIPVALL IHYQQNQASc GKRAIILETR QHRLFcADPK DATA SEQUENCE EQWVKDAMQH LDRQAAALTR 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 5 V HA 0.000 nan 4.120 nan 0.000 0.000 5 V C 0.000 176.094 176.094 0.001 0.000 0.000 5 V CA 0.000 62.300 62.300 0.001 0.000 0.000 5 V CB 0.000 31.823 31.823 0.000 0.000 0.000 6 T N -0.743 113.812 114.554 0.001 0.000 2.661 6 T HA 0.457 4.807 4.350 0.000 0.000 0.305 6 T C -1.364 173.337 174.700 0.002 0.000 1.441 6 T CA -0.792 61.309 62.100 0.001 0.000 0.999 6 T CB 2.092 70.961 68.868 0.001 0.000 1.650 6 T HN -0.094 nan 8.240 nan 0.000 0.489 7 K N 0.793 121.195 120.400 0.002 0.000 2.219 7 K HA 0.433 4.753 4.320 0.000 0.000 0.258 7 K C -0.071 176.531 176.600 0.004 0.000 1.008 7 K CA -1.169 55.119 56.287 0.003 0.000 0.928 7 K CB 0.485 32.987 32.500 0.002 0.000 0.983 7 K HN 0.744 nan 8.250 nan 0.000 0.484 8 c N 3.981 122.584 118.600 0.004 0.000 2.349 8 c HA 0.255 4.825 4.570 0.000 0.000 0.348 8 c C 1.000 175.094 174.090 0.006 0.000 1.223 8 c CA -0.539 55.794 56.329 0.006 0.000 1.746 8 c CB -1.864 40.650 42.510 0.006 0.000 2.360 8 c HN 0.831 nan 8.230 nan 0.000 0.533 9 N N 5.415 124.119 118.700 0.006 0.000 2.652 9 N HA 0.134 4.875 4.740 0.000 0.000 0.226 9 N C 0.172 175.686 175.510 0.007 0.000 1.023 9 N CA 0.453 53.507 53.050 0.006 0.000 1.126 9 N CB -0.673 37.816 38.487 0.004 0.000 1.476 9 N HN 0.656 nan 8.380 nan 0.000 0.537 10 I N -0.946 119.629 120.570 0.009 0.000 2.428 10 I HA 0.614 4.784 4.170 0.000 0.000 0.289 10 I C 0.006 176.132 176.117 0.015 0.000 1.019 10 I CA -0.032 61.275 61.300 0.011 0.000 1.351 10 I CB 1.456 39.462 38.000 0.012 0.000 1.412 10 I HN 0.226 nan 8.210 nan 0.000 0.513 11 T N 4.800 119.364 114.554 0.016 0.000 2.787 11 T HA 0.613 4.963 4.350 0.000 0.000 0.297 11 T C -1.364 173.350 174.700 0.023 0.000 1.221 11 T CA -0.476 61.635 62.100 0.019 0.000 1.006 11 T CB 1.031 69.908 68.868 0.015 0.000 1.328 11 T HN 0.817 nan 8.240 nan 0.000 0.509 12 c N 1.337 119.954 118.600 0.027 0.000 2.456 12 c HA 0.808 5.378 4.570 0.000 0.000 0.325 12 c C 1.500 175.609 174.090 0.032 0.000 1.217 12 c CA -0.407 55.944 56.329 0.035 0.000 1.687 12 c CB 1.377 43.912 42.510 0.042 0.000 2.270 12 c HN 1.022 nan 8.230 nan 0.000 0.499 13 S N 1.136 116.858 115.700 0.037 0.000 3.142 13 S HA 0.260 4.730 4.470 0.000 0.000 0.223 13 S C 0.272 174.896 174.600 0.040 0.000 0.939 13 S CA 0.502 58.722 58.200 0.033 0.000 0.826 13 S CB -0.017 63.200 63.200 0.028 0.000 0.823 13 S HN 0.699 nan 8.310 nan 0.000 0.612 14 K N 1.853 122.282 120.400 0.048 0.000 2.172 14 K HA 0.455 4.775 4.320 0.000 0.000 0.276 14 K C -0.552 176.094 176.600 0.077 0.000 1.013 14 K CA -0.074 56.246 56.287 0.056 0.000 0.913 14 K CB 1.057 33.590 32.500 0.054 0.000 1.055 14 K HN 0.315 nan 8.250 nan 0.000 0.461 15 M N 1.160 120.809 119.600 0.082 0.000 2.367 15 M HA 0.215 4.695 4.480 0.000 0.000 0.339 15 M C 0.342 176.726 176.300 0.140 0.000 1.177 15 M CA -0.550 54.817 55.300 0.111 0.000 1.068 15 M CB 1.439 34.099 32.600 0.100 0.000 1.602 15 M HN 0.559 nan 8.290 nan 0.000 0.457 16 T N 1.984 116.652 114.554 0.190 0.000 2.884 16 T HA 0.321 4.671 4.350 0.000 0.000 0.298 16 T C 0.287 175.104 174.700 0.195 0.000 0.998 16 T CA -0.415 61.786 62.100 0.169 0.000 1.124 16 T CB 0.314 69.286 68.868 0.173 0.000 0.931 16 T HN 0.722 nan 8.240 nan 0.000 0.531 17 S N 4.182 119.898 115.700 0.027 0.000 2.608 17 S HA 0.289 4.759 4.470 0.000 0.000 0.261 17 S C 0.259 174.582 174.600 -0.461 0.000 1.314 17 S CA -0.998 57.153 58.200 -0.082 0.000 0.992 17 S CB 0.277 63.394 63.200 -0.139 0.000 0.935 17 S HN 0.860 nan 8.310 nan 0.000 0.564 18 K N 0.177 119.962 120.400 -1.025 0.000 2.586 18 K HA -0.001 4.319 4.320 0.000 0.000 0.280 18 K C -0.950 174.950 176.600 -1.168 0.000 0.972 18 K CA 0.559 55.614 56.287 -2.055 0.000 1.040 18 K CB -0.169 31.492 32.500 -1.399 0.000 0.870 18 K HN 0.503 nan 8.250 nan 0.000 0.497 19 I N 6.361 126.244 120.570 -1.146 0.000 2.433 19 I HA 0.258 4.428 4.170 0.000 0.000 0.292 19 I C -2.100 173.824 176.117 -0.322 0.000 1.001 19 I CA -2.911 58.086 61.300 -0.505 0.000 1.119 19 I CB 1.865 39.676 38.000 -0.314 0.000 1.289 19 I HN 0.541 nan 8.210 nan 0.000 0.438 20 P HA -0.072 nan 4.420 nan 0.000 0.261 20 P C 1.072 178.305 177.300 -0.111 0.000 1.183 20 P CA -0.051 62.956 63.100 -0.155 0.000 0.761 20 P CB 0.439 32.066 31.700 -0.121 0.000 0.785 21 V N 1.987 121.831 119.914 -0.117 0.000 2.594 21 V HA -0.225 3.896 4.120 0.000 0.000 0.253 21 V C 1.917 177.905 176.094 -0.177 0.000 1.069 21 V CA 1.830 64.037 62.300 -0.155 0.000 1.082 21 V CB -1.880 29.761 31.823 -0.304 0.000 0.680 21 V HN 0.497 nan 8.190 nan 0.000 0.469 22 A N 0.346 123.089 122.820 -0.128 0.000 2.121 22 A HA 0.125 4.445 4.320 0.000 0.000 0.218 22 A C 2.109 179.679 177.584 -0.024 0.000 1.154 22 A CA 1.575 53.572 52.037 -0.066 0.000 0.679 22 A CB -0.582 18.396 19.000 -0.036 0.000 0.795 22 A HN 0.605 nan 8.150 nan 0.000 0.458 23 L N -0.658 120.549 121.223 -0.026 0.000 2.509 23 L HA 0.169 4.509 4.340 0.000 0.000 0.222 23 L C 0.102 176.995 176.870 0.039 0.000 1.123 23 L CA -0.068 54.777 54.840 0.008 0.000 0.856 23 L CB -0.146 41.911 42.059 -0.004 0.000 0.985 23 L HN 0.253 nan 8.230 nan 0.000 0.456 24 L N 0.983 122.229 121.223 0.037 0.000 2.292 24 L HA 0.242 4.582 4.340 0.000 0.000 0.284 24 L C 0.936 177.860 176.870 0.090 0.000 1.065 24 L CA -0.087 54.801 54.840 0.080 0.000 0.806 24 L CB 1.370 43.481 42.059 0.087 0.000 1.175 24 L HN 0.114 nan 8.230 nan 0.000 0.431 25 I N -1.413 119.219 120.570 0.103 0.000 4.403 25 I HA 0.360 4.530 4.170 0.000 0.000 0.331 25 I C 0.014 176.243 176.117 0.187 0.000 1.327 25 I CA -0.105 61.257 61.300 0.103 0.000 1.175 25 I CB 0.668 38.682 38.000 0.022 0.000 1.165 25 I HN 0.643 nan 8.210 nan 0.000 0.413 26 H N 0.735 119.851 119.070 0.076 0.000 3.024 26 H HA 0.550 5.106 4.556 0.000 0.000 0.324 26 H C -1.918 173.513 175.328 0.172 0.000 1.347 26 H CA -0.646 55.452 56.048 0.084 0.000 1.182 26 H CB 1.864 31.624 29.762 -0.003 0.000 1.889 26 H HN 0.170 nan 8.280 nan 0.000 0.528 27 Y N 1.190 121.256 120.300 -0.391 0.000 2.597 27 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 27 Y C -1.943 173.786 175.900 -0.284 0.000 1.097 27 Y CA -0.769 57.217 58.100 -0.191 0.000 1.037 27 Y CB 1.535 39.921 38.460 -0.124 0.000 1.305 27 Y HN 0.874 nan 8.280 nan 0.000 0.463 28 Q N 1.727 121.467 119.800 -0.101 0.000 2.575 28 Q HA 0.443 4.783 4.340 0.000 0.000 0.290 28 Q C -2.044 173.997 176.000 0.069 0.000 0.963 28 Q CA -1.163 54.556 55.803 -0.139 0.000 0.783 28 Q CB 2.905 31.622 28.738 -0.035 0.000 1.467 28 Q HN 0.893 nan 8.270 nan 0.000 0.402 29 Q N 0.981 120.811 119.800 0.050 0.000 2.241 29 Q HA 0.467 4.807 4.340 0.000 0.000 0.262 29 Q C -0.508 175.515 176.000 0.038 0.000 1.014 29 Q CA -0.931 54.913 55.803 0.068 0.000 0.885 29 Q CB 1.041 29.819 28.738 0.067 0.000 1.311 29 Q HN 0.718 nan 8.270 nan 0.000 0.461 30 N N 0.769 119.489 118.700 0.033 0.000 2.290 30 N HA -0.015 4.725 4.740 0.000 0.000 0.269 30 N C -0.301 175.218 175.510 0.016 0.000 1.295 30 N CA -0.241 52.823 53.050 0.023 0.000 0.932 30 N CB 0.184 38.684 38.487 0.021 0.000 1.128 30 N HN 0.580 nan 8.380 nan 0.000 0.532 31 Q N -1.374 118.433 119.800 0.012 0.000 2.306 31 Q HA 0.307 4.647 4.340 0.000 0.000 0.241 31 Q C 0.898 176.903 176.000 0.007 0.000 0.948 31 Q CA -0.231 55.578 55.803 0.008 0.000 0.886 31 Q CB 1.181 29.923 28.738 0.007 0.000 1.227 31 Q HN 0.784 nan 8.270 nan 0.000 0.457 32 A N 2.098 124.921 122.820 0.006 0.000 1.940 32 A HA -0.207 4.114 4.320 0.000 0.000 0.219 32 A C 2.023 179.609 177.584 0.004 0.000 1.176 32 A CA 2.119 54.158 52.037 0.004 0.000 0.631 32 A CB -0.422 18.580 19.000 0.003 0.000 0.814 32 A HN 0.771 nan 8.150 nan 0.000 0.446 33 S N -0.485 115.217 115.700 0.004 0.000 2.423 33 S HA -0.257 4.213 4.470 0.000 0.000 0.238 33 S C 1.740 176.342 174.600 0.004 0.000 1.028 33 S CA 1.454 59.657 58.200 0.004 0.000 1.000 33 S CB -1.090 62.112 63.200 0.004 0.000 0.797 33 S HN 0.704 nan 8.310 nan 0.000 0.487 34 c N 1.037 119.640 118.600 0.005 0.000 2.432 34 c HA 0.372 4.942 4.570 0.000 0.000 0.282 34 c C 2.132 176.226 174.090 0.005 0.000 1.388 34 c CA 0.230 56.563 56.329 0.006 0.000 1.777 34 c CB -1.668 40.847 42.510 0.008 0.000 1.882 34 c HN 0.861 nan 8.230 nan 0.000 0.520 35 G N -0.092 108.711 108.800 0.004 0.000 2.936 35 G HA2 -0.177 3.783 3.960 0.000 0.000 0.237 35 G HA3 -0.177 3.783 3.960 0.000 0.000 0.237 35 G C -0.341 174.561 174.900 0.002 0.000 1.403 35 G CA -0.362 44.740 45.100 0.003 0.000 1.011 35 G HN 0.387 nan 8.290 nan 0.000 0.568 36 K N 1.519 121.921 120.400 0.002 0.000 2.550 36 K HA 0.141 4.461 4.320 0.000 0.000 0.280 36 K C 0.992 177.592 176.600 0.001 0.000 0.987 36 K CA 0.268 56.555 56.287 -0.000 0.000 1.048 36 K CB 0.374 32.875 32.500 0.001 0.000 0.879 36 K HN 0.573 nan 8.250 nan 0.000 0.491 37 R N 1.747 122.245 120.500 -0.004 0.000 2.442 37 R HA 0.225 4.565 4.340 0.000 0.000 0.291 37 R C -1.085 175.211 176.300 -0.006 0.000 1.069 37 R CA -0.107 55.991 56.100 -0.004 0.000 1.022 37 R CB 0.631 30.925 30.300 -0.011 0.000 0.976 37 R HN 0.634 nan 8.270 nan 0.000 0.443 38 A N 5.994 128.817 122.820 0.004 0.000 2.371 38 A HA 0.486 4.806 4.320 0.000 0.000 0.311 38 A C -0.995 176.600 177.584 0.019 0.000 1.068 38 A CA -0.883 51.158 52.037 0.007 0.000 0.744 38 A CB 1.172 20.185 19.000 0.021 0.000 1.239 38 A HN 0.583 nan 8.150 nan 0.000 0.435 39 I N 3.407 123.981 120.570 0.007 0.000 2.331 39 I HA 0.272 4.442 4.170 0.000 0.000 0.292 39 I C -0.387 175.775 176.117 0.075 0.000 0.998 39 I CA -0.851 60.471 61.300 0.037 0.000 1.267 39 I CB 1.124 39.091 38.000 -0.055 0.000 1.386 39 I HN 0.356 nan 8.210 nan 0.000 0.476 40 I N 7.418 128.058 120.570 0.117 0.000 2.291 40 I HA 0.301 4.471 4.170 0.000 0.000 0.290 40 I C 0.172 176.398 176.117 0.183 0.000 1.050 40 I CA -0.461 60.918 61.300 0.133 0.000 1.245 40 I CB 0.414 38.477 38.000 0.105 0.000 1.405 40 I HN 0.268 nan 8.210 nan 0.000 0.478 41 L N 5.722 127.074 121.223 0.214 0.000 2.312 41 L HA 0.432 4.772 4.340 0.000 0.000 0.281 41 L C 0.543 177.567 176.870 0.257 0.000 1.070 41 L CA -0.350 54.639 54.840 0.249 0.000 0.805 41 L CB 1.218 43.442 42.059 0.275 0.000 1.174 41 L HN 0.558 nan 8.230 nan 0.000 0.434 42 E N 1.797 122.131 120.200 0.224 0.000 2.171 42 E HA 0.337 4.687 4.350 0.000 0.000 0.271 42 E C -0.662 176.024 176.600 0.144 0.000 0.916 42 E CA -0.577 55.919 56.400 0.159 0.000 0.774 42 E CB 1.640 31.395 29.700 0.092 0.000 1.128 42 E HN 0.693 nan 8.360 nan 0.000 0.403 43 T N 1.212 115.862 114.554 0.159 0.000 2.849 43 T HA 0.244 4.594 4.350 0.000 0.000 0.276 43 T C 1.218 175.937 174.700 0.032 0.000 0.971 43 T CA -0.765 61.414 62.100 0.132 0.000 0.949 43 T CB 1.344 70.336 68.868 0.206 0.000 1.093 43 T HN 0.413 nan 8.240 nan 0.000 0.545 44 R N -0.059 120.473 120.500 0.053 0.000 2.105 44 R HA -0.085 4.255 4.340 0.000 0.000 0.239 44 R C 1.964 178.358 176.300 0.157 0.000 1.135 44 R CA 1.534 57.664 56.100 0.049 0.000 0.967 44 R CB -0.806 29.535 30.300 0.068 0.000 0.861 44 R HN 0.665 nan 8.270 nan 0.000 0.442 45 Q N -0.879 119.024 119.800 0.172 0.000 2.482 45 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 45 Q C -0.276 175.911 176.000 0.312 0.000 0.961 45 Q CA 0.567 56.502 55.803 0.220 0.000 0.945 45 Q CB -0.123 28.702 28.738 0.145 0.000 1.012 45 Q HN 0.424 nan 8.270 nan 0.000 0.515 46 H N -2.396 116.708 119.070 0.056 0.000 3.132 46 H HA -0.179 4.377 4.556 0.000 0.000 0.237 46 H C 0.074 175.403 175.328 0.002 0.000 1.189 46 H CA 0.537 56.605 56.048 0.032 0.000 1.129 46 H CB -0.881 28.886 29.762 0.008 0.000 1.225 46 H HN 0.150 nan 8.280 nan 0.000 0.323 47 R N 1.345 121.903 120.500 0.097 0.000 2.543 47 R HA 0.382 4.722 4.340 0.000 0.000 0.277 47 R C -0.112 176.089 176.300 -0.166 0.000 1.074 47 R CA -0.105 55.945 56.100 -0.084 0.000 1.076 47 R CB 0.476 30.702 30.300 -0.123 0.000 0.993 47 R HN 0.187 nan 8.270 nan 0.000 0.459 48 L N 5.399 126.440 121.223 -0.305 0.000 2.289 48 L HA 0.472 4.812 4.340 0.000 0.000 0.285 48 L C -0.753 175.843 176.870 -0.456 0.000 1.049 48 L CA -0.445 54.271 54.840 -0.206 0.000 0.804 48 L CB 0.774 42.778 42.059 -0.092 0.000 1.195 48 L HN 0.548 nan 8.230 nan 0.000 0.428 49 F N 0.549 120.549 119.950 0.084 0.000 2.563 49 F HA 0.376 4.903 4.527 0.000 0.000 0.316 49 F C -0.063 175.791 175.800 0.090 0.000 1.076 49 F CA -0.701 57.352 58.000 0.089 0.000 0.921 49 F CB 1.583 40.651 39.000 0.113 0.000 1.209 49 F HN 0.294 nan 8.300 nan 0.000 0.462 50 c N 3.147 121.908 118.600 0.268 0.000 2.373 50 c HA 0.782 5.352 4.570 0.000 0.000 0.354 50 c C 0.397 174.586 174.090 0.165 0.000 1.249 50 c CA -0.314 56.116 56.329 0.170 0.000 1.784 50 c CB -1.411 41.174 42.510 0.126 0.000 2.408 50 c HN 0.777 nan 8.230 nan 0.000 0.542 51 A N 2.993 125.865 122.820 0.087 0.000 2.423 51 A HA 0.656 4.976 4.320 0.000 0.000 0.304 51 A C -0.931 176.600 177.584 -0.089 0.000 1.104 51 A CA -0.385 51.658 52.037 0.010 0.000 0.757 51 A CB 0.917 19.848 19.000 -0.115 0.000 1.313 51 A HN 0.707 nan 8.150 nan 0.000 0.423 52 D N 1.916 122.245 120.400 -0.119 0.000 2.339 52 D HA 0.313 4.953 4.640 0.000 0.000 0.241 52 D C -1.407 174.765 176.300 -0.215 0.000 1.183 52 D CA -1.862 52.068 54.000 -0.116 0.000 0.859 52 D CB 1.272 42.040 40.800 -0.053 0.000 1.067 52 D HN 0.179 nan 8.370 nan 0.000 0.484 53 P HA -0.117 nan 4.420 nan 0.000 0.226 53 P C 0.723 177.919 177.300 -0.173 0.000 1.153 53 P CA 0.665 63.644 63.100 -0.203 0.000 0.777 53 P CB 0.391 32.013 31.700 -0.130 0.000 0.794 54 K N 0.008 120.333 120.400 -0.125 0.000 2.362 54 K HA -0.058 4.262 4.320 0.000 0.000 0.200 54 K C 0.746 177.284 176.600 -0.103 0.000 1.046 54 K CA 0.592 56.825 56.287 -0.091 0.000 0.952 54 K CB -0.125 32.343 32.500 -0.054 0.000 0.753 54 K HN 0.313 nan 8.250 nan 0.000 0.466 55 E N 0.862 120.962 120.200 -0.168 0.000 2.289 55 E HA -0.041 4.309 4.350 0.000 0.000 0.278 55 E C 0.633 177.110 176.600 -0.206 0.000 1.032 55 E CA -0.260 56.042 56.400 -0.164 0.000 0.854 55 E CB 1.315 30.882 29.700 -0.222 0.000 1.046 55 E HN -0.026 nan 8.360 nan 0.000 0.409 56 Q N 4.960 124.721 119.800 -0.066 0.000 2.112 56 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 56 Q C 1.534 177.520 176.000 -0.023 0.000 0.987 56 Q CA 2.266 58.048 55.803 -0.034 0.000 0.858 56 Q CB -0.176 28.577 28.738 0.026 0.000 0.905 56 Q HN 0.875 nan 8.270 nan 0.000 0.420 57 W N -0.836 120.436 121.300 -0.047 0.000 2.363 57 W HA -0.101 4.559 4.660 0.000 0.000 0.296 57 W C 1.299 177.775 176.519 -0.073 0.000 1.212 57 W CA 1.165 58.475 57.345 -0.057 0.000 1.260 57 W CB -0.769 28.657 29.460 -0.058 0.000 1.131 57 W HN 0.023 nan 8.180 nan 0.000 0.530 58 V N 2.326 121.664 119.914 -0.960 0.000 2.379 58 V HA -0.266 3.854 4.120 0.000 0.000 0.245 58 V C 2.647 178.463 176.094 -0.465 0.000 1.044 58 V CA 2.350 64.084 62.300 -0.944 0.000 1.036 58 V CB -0.899 30.284 31.823 -1.066 0.000 0.664 58 V HN 0.079 nan 8.190 nan 0.000 0.453 59 K N 0.170 120.373 120.400 -0.329 0.000 2.032 59 K HA -0.204 4.116 4.320 0.000 0.000 0.209 59 K C 1.921 178.429 176.600 -0.153 0.000 1.048 59 K CA 1.856 58.012 56.287 -0.219 0.000 0.927 59 K CB -0.377 32.038 32.500 -0.143 0.000 0.712 59 K HN 0.423 nan 8.250 nan 0.000 0.441 60 D N 0.787 121.135 120.400 -0.085 0.000 2.123 60 D HA -0.152 4.488 4.640 0.000 0.000 0.196 60 D C 1.894 178.194 176.300 -0.000 0.000 0.992 60 D CA 1.484 55.478 54.000 -0.009 0.000 0.833 60 D CB -0.316 40.514 40.800 0.050 0.000 0.954 60 D HN 0.234 nan 8.370 nan 0.000 0.455 61 A N 0.642 123.443 122.820 -0.031 0.000 1.902 61 A HA -0.172 4.148 4.320 0.000 0.000 0.217 61 A C 2.280 179.795 177.584 -0.116 0.000 1.181 61 A CA 1.490 53.509 52.037 -0.029 0.000 0.623 61 A CB -0.570 18.432 19.000 0.003 0.000 0.818 61 A HN 0.161 nan 8.150 nan 0.000 0.443 62 M N -1.004 118.403 119.600 -0.323 0.000 2.117 62 M HA -0.187 4.293 4.480 0.000 0.000 0.262 62 M C 2.421 178.616 176.300 -0.174 0.000 1.065 62 M CA 1.285 56.259 55.300 -0.544 0.000 1.114 62 M CB -0.437 31.634 32.600 -0.881 0.000 1.361 62 M HN 0.407 nan 8.290 nan 0.000 0.408 63 Q N -0.631 119.114 119.800 -0.092 0.000 2.084 63 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 63 Q C 1.905 177.930 176.000 0.042 0.000 0.978 63 Q CA 1.882 57.677 55.803 -0.012 0.000 0.844 63 Q CB -0.635 28.096 28.738 -0.012 0.000 0.898 63 Q HN 0.654 nan 8.270 nan 0.000 0.426 64 H N 0.266 119.323 119.070 -0.021 0.000 2.289 64 H HA -0.168 4.388 4.556 0.000 0.000 0.296 64 H C 1.910 177.254 175.328 0.027 0.000 1.091 64 H CA 1.588 57.640 56.048 0.007 0.000 1.274 64 H CB 0.060 29.830 29.762 0.013 0.000 1.364 64 H HN 0.062 nan 8.280 nan 0.000 0.490 65 L N 0.886 122.248 121.223 0.232 0.000 2.012 65 L HA -0.190 4.150 4.340 0.000 0.000 0.210 65 L C 1.935 178.884 176.870 0.131 0.000 1.073 65 L CA 1.779 56.740 54.840 0.201 0.000 0.748 65 L CB -0.965 41.241 42.059 0.245 0.000 0.891 65 L HN 0.441 nan 8.230 nan 0.000 0.431 66 D N -0.940 119.541 120.400 0.135 0.000 2.144 66 D HA -0.154 4.486 4.640 0.000 0.000 0.199 66 D C 2.354 178.674 176.300 0.032 0.000 0.984 66 D CA 0.827 54.885 54.000 0.095 0.000 0.834 66 D CB 0.016 40.878 40.800 0.104 0.000 0.955 66 D HN 0.306 nan 8.370 nan 0.000 0.465 67 R N 0.428 120.926 120.500 -0.004 0.000 2.092 67 R HA -0.070 4.270 4.340 0.000 0.000 0.231 67 R C 2.413 178.682 176.300 -0.051 0.000 1.119 67 R CA 0.842 56.915 56.100 -0.045 0.000 0.970 67 R CB -0.112 30.131 30.300 -0.096 0.000 0.864 67 R HN 0.328 nan 8.270 nan 0.000 0.440 68 Q N 0.237 120.003 119.800 -0.057 0.000 2.014 68 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 68 Q C 2.281 178.283 176.000 0.004 0.000 0.993 68 Q CA 1.891 57.678 55.803 -0.026 0.000 0.850 68 Q CB -0.300 28.449 28.738 0.018 0.000 0.916 68 Q HN 0.372 nan 8.270 nan 0.000 0.417 69 A N 1.008 123.842 122.820 0.024 0.000 1.978 69 A HA -0.138 4.182 4.320 0.000 0.000 0.220 69 A C 2.289 179.881 177.584 0.013 0.000 1.170 69 A CA 1.662 53.714 52.037 0.025 0.000 0.636 69 A CB -0.732 18.287 19.000 0.031 0.000 0.810 69 A HN 0.431 nan 8.150 nan 0.000 0.448 70 A N -0.052 122.772 122.820 0.006 0.000 1.877 70 A HA 0.168 4.488 4.320 0.000 0.000 0.216 70 A C 2.524 180.106 177.584 -0.002 0.000 1.186 70 A CA 2.026 54.064 52.037 0.001 0.000 0.620 70 A CB -1.103 17.896 19.000 -0.002 0.000 0.822 70 A HN 1.118 nan 8.150 nan 0.000 0.443 71 A N -0.628 122.187 122.820 -0.008 0.000 1.948 71 A HA -0.105 4.215 4.320 0.000 0.000 0.220 71 A C 1.953 179.536 177.584 -0.002 0.000 1.177 71 A CA 1.828 53.859 52.037 -0.009 0.000 0.636 71 A CB -0.567 18.423 19.000 -0.017 0.000 0.815 71 A HN 0.415 nan 8.150 nan 0.000 0.449 72 L N 0.344 121.569 121.223 0.003 0.000 2.275 72 L HA -0.110 4.231 4.340 0.000 0.000 0.215 72 L C 2.821 179.694 176.870 0.006 0.000 1.119 72 L CA 2.167 57.011 54.840 0.007 0.000 0.790 72 L CB -0.973 41.094 42.059 0.012 0.000 0.919 72 L HN 0.674 nan 8.230 nan 0.000 0.443 73 T N -2.097 112.460 114.554 0.005 0.000 3.007 73 T HA -0.090 4.260 4.350 0.000 0.000 0.270 73 T C 1.025 175.726 174.700 0.003 0.000 1.107 73 T CA 0.280 62.383 62.100 0.004 0.000 1.118 73 T CB -0.189 68.680 68.868 0.003 0.000 0.889 73 T HN 0.401 nan 8.240 nan 0.000 0.506 74 R N 0.000 120.501 120.500 0.002 0.000 2.786 74 R HA 0.000 4.340 4.340 0.000 0.000 0.208 74 R CA 0.000 56.101 56.100 0.001 0.000 0.921 74 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535