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 1bxu_1_A DATA FIRST_RESID -2 DATA SEQUENCE QTXVAIKMGA DNGMLAFEPS TIEIQAGDTV QWVNNKLAPH NVVVEXXXXX DATA SEQUENCE XGXXQPELSH KDXXLAFSPG ETFEATFSEP GTYTYYCEPH RGAGMVGKIV DATA SEQUENCE VQ 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 -2 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 -2 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 -2 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 A N 3.756 126.464 122.820 -0.187 0.000 2.325 2 A HA 0.994 5.314 4.320 -0.000 0.000 0.333 2 A C -0.669 176.786 177.584 -0.215 0.000 1.155 2 A CA -0.832 51.079 52.037 -0.210 0.000 0.814 2 A CB 1.212 20.134 19.000 -0.129 0.000 1.206 2 A HN 1.181 nan 8.150 nan 0.000 0.482 3 I N 1.670 122.079 120.570 -0.269 0.000 2.466 3 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 3 I C -0.236 175.895 176.117 0.024 0.000 1.026 3 I CA -0.497 60.716 61.300 -0.146 0.000 1.078 3 I CB 2.241 40.070 38.000 -0.286 0.000 1.249 3 I HN 0.630 nan 8.210 nan 0.000 0.429 4 K N 6.585 127.035 120.400 0.082 0.000 2.249 4 K HA 0.500 4.820 4.320 -0.000 0.000 0.280 4 K C -0.669 176.029 176.600 0.164 0.000 1.033 4 K CA -0.281 56.060 56.287 0.090 0.000 0.946 4 K CB 1.057 33.579 32.500 0.037 0.000 1.005 4 K HN 0.504 nan 8.250 nan 0.000 0.469 5 M N 2.438 122.090 119.600 0.085 0.000 2.055 5 M HA 0.252 4.731 4.480 -0.000 0.000 0.347 5 M C 0.037 176.132 176.300 -0.342 0.000 1.123 5 M CA -0.200 55.004 55.300 -0.160 0.000 1.035 5 M CB 1.162 33.708 32.600 -0.090 0.000 1.484 5 M HN 0.890 nan 8.290 nan 0.000 0.428 6 G N 2.341 110.888 108.800 -0.421 0.000 3.355 6 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 6 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 6 G C -0.674 174.167 174.900 -0.099 0.000 1.097 6 G CA -0.549 44.423 45.100 -0.212 0.000 0.881 6 G HN 1.012 nan 8.290 nan 0.000 0.550 7 A N 1.989 124.757 122.820 -0.087 0.000 2.332 7 A HA 0.655 4.975 4.320 -0.000 0.000 0.258 7 A C 1.326 178.896 177.584 -0.024 0.000 1.087 7 A CA 0.573 52.585 52.037 -0.042 0.000 0.802 7 A CB 0.375 19.352 19.000 -0.038 0.000 1.042 7 A HN 0.695 nan 8.150 nan 0.000 0.489 8 D N 0.712 121.104 120.400 -0.012 0.000 2.178 8 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 8 D C 1.175 177.470 176.300 -0.008 0.000 0.980 8 D CA 1.754 55.750 54.000 -0.006 0.000 0.842 8 D CB -0.129 40.669 40.800 -0.003 0.000 0.948 8 D HN 0.745 nan 8.370 nan 0.000 0.472 9 N N -0.078 118.615 118.700 -0.012 0.000 2.501 9 N HA 0.023 4.763 4.740 -0.000 0.000 0.195 9 N C 1.285 176.785 175.510 -0.016 0.000 1.213 9 N CA 0.962 54.005 53.050 -0.012 0.000 0.864 9 N CB 0.059 38.539 38.487 -0.012 0.000 0.999 9 N HN 0.166 nan 8.380 nan 0.000 0.454 10 G N -0.797 107.991 108.800 -0.020 0.000 2.175 10 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 10 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 10 G C -0.054 174.821 174.900 -0.042 0.000 0.982 10 G CA 0.245 45.330 45.100 -0.025 0.000 0.641 10 G HN 0.374 nan 8.290 nan 0.000 0.527 11 M N 0.385 119.956 119.600 -0.049 0.000 2.255 11 M HA 0.456 4.936 4.480 -0.000 0.000 0.336 11 M C 0.753 176.987 176.300 -0.110 0.000 1.135 11 M CA -0.285 54.975 55.300 -0.067 0.000 1.145 11 M CB 0.927 33.495 32.600 -0.053 0.000 1.473 11 M HN 0.034 nan 8.290 nan 0.000 0.462 12 L N 2.966 124.105 121.223 -0.140 0.000 2.401 12 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 12 L C -0.097 176.649 176.870 -0.208 0.000 1.151 12 L CA -0.374 54.335 54.840 -0.219 0.000 0.942 12 L CB -0.599 41.314 42.059 -0.243 0.000 1.283 12 L HN 0.798 nan 8.230 nan 0.000 0.442 13 A N 2.735 125.390 122.820 -0.274 0.000 2.601 13 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 13 A C -1.361 176.015 177.584 -0.348 0.000 1.075 13 A CA -0.580 51.313 52.037 -0.241 0.000 0.671 13 A CB 0.894 19.841 19.000 -0.087 0.000 1.277 13 A HN 0.237 nan 8.150 nan 0.000 0.417 14 F N 0.648 120.599 119.950 0.003 0.000 2.379 14 F HA 0.627 5.154 4.527 -0.000 0.000 0.332 14 F C 0.765 176.594 175.800 0.049 0.000 1.096 14 F CA 0.180 58.224 58.000 0.073 0.000 1.105 14 F CB 1.576 40.704 39.000 0.212 0.000 1.189 14 F HN 0.628 nan 8.300 nan 0.000 0.515 15 E N 4.423 124.757 120.200 0.223 0.000 2.283 15 E HA 0.336 4.685 4.350 -0.000 0.000 0.258 15 E C -2.811 173.842 176.600 0.088 0.000 0.893 15 E CA -2.369 54.099 56.400 0.113 0.000 0.798 15 E CB 1.799 31.529 29.700 0.050 0.000 1.242 15 E HN 0.162 nan 8.360 nan 0.000 0.414 16 P HA 0.048 nan 4.420 nan 0.000 0.278 16 P C 0.491 177.864 177.300 0.122 0.000 1.238 16 P CA -0.254 62.886 63.100 0.066 0.000 0.794 16 P CB 1.580 33.295 31.700 0.026 0.000 0.955 17 S N 0.479 116.245 115.700 0.109 0.000 2.453 17 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 17 S C 0.624 175.278 174.600 0.091 0.000 1.005 17 S CA 0.702 58.979 58.200 0.130 0.000 0.949 17 S CB -0.618 62.636 63.200 0.090 0.000 0.774 17 S HN 0.519 nan 8.310 nan 0.000 0.510 18 T N 1.559 116.151 114.554 0.064 0.000 2.881 18 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 18 T C -1.114 173.600 174.700 0.025 0.000 1.000 18 T CA -0.506 61.622 62.100 0.048 0.000 0.978 18 T CB 1.802 70.686 68.868 0.028 0.000 0.997 18 T HN 0.352 nan 8.240 nan 0.000 0.443 19 I N 1.788 122.363 120.570 0.009 0.000 2.865 19 I HA 0.515 4.685 4.170 -0.000 0.000 0.302 19 I C -1.226 174.859 176.117 -0.054 0.000 1.140 19 I CA -0.752 60.526 61.300 -0.037 0.000 1.021 19 I CB 2.083 40.039 38.000 -0.075 0.000 1.233 19 I HN 0.543 nan 8.210 nan 0.000 0.427 20 E N 7.122 127.288 120.200 -0.057 0.000 2.199 20 E HA 0.566 4.915 4.350 -0.000 0.000 0.269 20 E C -1.141 175.415 176.600 -0.074 0.000 0.899 20 E CA -0.614 55.753 56.400 -0.055 0.000 0.772 20 E CB 2.869 32.551 29.700 -0.030 0.000 1.155 20 E HN 0.536 nan 8.360 nan 0.000 0.408 21 I N -2.105 118.415 120.570 -0.083 0.000 3.343 21 I HA 0.441 4.611 4.170 -0.000 0.000 0.315 21 I C -0.789 175.302 176.117 -0.043 0.000 1.153 21 I CA -1.233 60.017 61.300 -0.084 0.000 0.952 21 I CB 1.877 39.796 38.000 -0.136 0.000 1.287 21 I HN 0.167 nan 8.210 nan 0.000 0.472 22 Q N 1.590 121.372 119.800 -0.029 0.000 2.226 22 Q HA 0.554 4.894 4.340 -0.000 0.000 0.256 22 Q C -0.345 175.666 176.000 0.019 0.000 0.962 22 Q CA -0.784 55.017 55.803 -0.002 0.000 0.887 22 Q CB 1.913 30.649 28.738 -0.004 0.000 1.282 22 Q HN 0.835 nan 8.270 nan 0.000 0.449 23 A N 0.447 123.292 122.820 0.040 0.000 2.567 23 A HA 0.368 4.688 4.320 -0.000 0.000 0.240 23 A C 1.204 178.816 177.584 0.046 0.000 1.053 23 A CA 1.195 53.270 52.037 0.063 0.000 0.755 23 A CB -0.634 18.404 19.000 0.064 0.000 0.978 23 A HN 1.043 nan 8.150 nan 0.000 0.507 24 G N 2.077 110.911 108.800 0.056 0.000 2.213 24 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 24 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 24 G C -0.022 174.895 174.900 0.028 0.000 0.991 24 G CA 0.283 45.404 45.100 0.034 0.000 0.629 24 G HN 0.811 nan 8.290 nan 0.000 0.517 25 D N 0.984 121.402 120.400 0.031 0.000 2.344 25 D HA 0.569 5.209 4.640 -0.000 0.000 0.244 25 D C 0.387 176.707 176.300 0.033 0.000 1.134 25 D CA 0.594 54.599 54.000 0.007 0.000 0.930 25 D CB 1.102 41.886 40.800 -0.026 0.000 1.175 25 D HN 0.068 nan 8.370 nan 0.000 0.437 26 T N 0.564 115.115 114.554 -0.004 0.000 2.824 26 T HA 0.434 4.783 4.350 -0.000 0.000 0.280 26 T C -0.208 174.441 174.700 -0.085 0.000 0.995 26 T CA -0.608 61.491 62.100 -0.001 0.000 1.009 26 T CB 1.370 70.227 68.868 -0.018 0.000 0.955 26 T HN -0.046 nan 8.240 nan 0.000 0.452 27 V N 3.691 123.534 119.914 -0.118 0.000 2.435 27 V HA 0.455 4.574 4.120 -0.000 0.000 0.290 27 V C 0.015 175.841 176.094 -0.447 0.000 1.030 27 V CA -0.739 61.312 62.300 -0.416 0.000 0.881 27 V CB 1.611 32.992 31.823 -0.737 0.000 0.983 27 V HN 0.804 nan 8.190 nan 0.000 0.445 28 Q N 4.514 124.048 119.800 -0.443 0.000 2.333 28 Q HA 0.283 4.622 4.340 -0.000 0.000 0.265 28 Q C -1.536 174.213 176.000 -0.419 0.000 0.989 28 Q CA -0.572 55.051 55.803 -0.299 0.000 0.842 28 Q CB 1.291 29.924 28.738 -0.174 0.000 1.262 28 Q HN 0.733 nan 8.270 nan 0.000 0.451 29 W N 3.896 124.962 121.300 -0.391 0.000 2.417 29 W HA 0.451 5.111 4.660 -0.000 0.000 0.317 29 W C -0.800 175.425 176.519 -0.491 0.000 1.121 29 W CA -0.586 56.486 57.345 -0.455 0.000 1.208 29 W CB 1.801 30.848 29.460 -0.688 0.000 1.253 29 W HN 0.361 nan 8.180 nan 0.000 0.533 30 V N 3.576 123.446 119.914 -0.074 0.000 2.444 30 V HA 0.081 4.201 4.120 -0.000 0.000 0.294 30 V C 0.140 176.232 176.094 -0.003 0.000 1.022 30 V CA -1.101 61.155 62.300 -0.072 0.000 0.850 30 V CB 1.419 33.214 31.823 -0.047 0.000 0.992 30 V HN 0.365 nan 8.190 nan 0.000 0.426 31 N N 3.633 122.341 118.700 0.013 0.000 2.438 31 N HA 0.072 4.812 4.740 -0.000 0.000 0.267 31 N C 0.536 176.096 175.510 0.084 0.000 1.222 31 N CA 0.497 53.606 53.050 0.098 0.000 0.930 31 N CB 0.638 39.197 38.487 0.119 0.000 1.083 31 N HN 0.781 nan 8.380 nan 0.000 0.476 32 N N 3.098 121.853 118.700 0.091 0.000 2.765 32 N HA 0.229 4.969 4.740 -0.000 0.000 0.230 32 N C -0.833 174.721 175.510 0.073 0.000 1.022 32 N CA 0.966 54.052 53.050 0.059 0.000 1.106 32 N CB 0.485 38.989 38.487 0.028 0.000 1.527 32 N HN 0.397 nan 8.380 nan 0.000 0.507 33 K N -0.091 120.367 120.400 0.097 0.000 2.512 33 K HA 0.426 4.746 4.320 -0.000 0.000 0.263 33 K C -0.724 175.976 176.600 0.167 0.000 0.966 33 K CA -0.664 55.677 56.287 0.090 0.000 0.851 33 K CB 2.355 34.879 32.500 0.039 0.000 1.395 33 K HN 0.125 nan 8.250 nan 0.000 0.440 34 L N 0.213 121.482 121.223 0.077 0.000 3.717 34 L HA -0.259 4.081 4.340 -0.000 0.000 0.411 34 L C 0.239 177.021 176.870 -0.148 0.000 1.233 34 L CA 0.283 55.130 54.840 0.013 0.000 0.917 34 L CB -1.955 40.093 42.059 -0.017 0.000 1.902 34 L HN 0.773 nan 8.230 nan 0.000 0.894 35 A N 0.442 123.162 122.820 -0.167 0.000 2.448 35 A HA 0.627 4.947 4.320 -0.000 0.000 0.239 35 A C -1.351 176.077 177.584 -0.260 0.000 1.080 35 A CA -0.389 51.415 52.037 -0.387 0.000 0.779 35 A CB -0.020 18.918 19.000 -0.103 0.000 1.026 35 A HN 0.271 nan 8.150 nan 0.000 0.499 36 P HA 0.525 nan 4.420 nan 0.000 0.281 36 P C -1.058 175.888 177.300 -0.591 0.000 1.264 36 P CA -0.103 62.652 63.100 -0.576 0.000 0.824 36 P CB 1.064 32.220 31.700 -0.907 0.000 1.092 37 H N 0.291 119.305 119.070 -0.093 0.000 2.980 37 H HA 0.417 4.973 4.556 -0.000 0.000 0.367 37 H C -0.057 175.301 175.328 0.049 0.000 1.206 37 H CA -0.333 55.730 56.048 0.024 0.000 1.126 37 H CB 2.251 32.078 29.762 0.108 0.000 1.838 37 H HN 0.556 nan 8.280 nan 0.000 0.552 38 N N -0.554 118.284 118.700 0.229 0.000 3.157 38 N HA 0.475 5.215 4.740 -0.000 0.000 0.291 38 N C -1.605 173.980 175.510 0.126 0.000 1.515 38 N CA -0.782 52.349 53.050 0.134 0.000 0.807 38 N CB 1.470 39.966 38.487 0.014 0.000 1.672 38 N HN 0.236 nan 8.380 nan 0.000 0.592 39 V N 0.202 120.058 119.914 -0.097 0.000 2.567 39 V HA 0.468 4.587 4.120 -0.000 0.000 0.298 39 V C -1.044 174.854 176.094 -0.327 0.000 1.047 39 V CA -0.901 61.249 62.300 -0.251 0.000 0.880 39 V CB 1.553 32.951 31.823 -0.707 0.000 1.009 39 V HN 0.633 nan 8.190 nan 0.000 0.429 40 V N 7.011 126.694 119.914 -0.383 0.000 2.357 40 V HA 0.624 4.744 4.120 -0.000 0.000 0.284 40 V C -0.455 175.427 176.094 -0.353 0.000 1.018 40 V CA -0.204 61.824 62.300 -0.452 0.000 0.841 40 V CB 1.878 33.347 31.823 -0.590 0.000 0.991 40 V HN 0.587 nan 8.190 nan 0.000 0.437 41 V N 7.798 127.622 119.914 -0.151 0.000 2.368 41 V HA 0.329 4.449 4.120 -0.000 0.000 0.266 41 V C 0.829 176.976 176.094 0.088 0.000 1.045 41 V CA -0.358 61.975 62.300 0.055 0.000 0.899 41 V CB 0.404 32.285 31.823 0.096 0.000 1.006 41 V HN 1.003 nan 8.190 nan 0.000 0.470 53 P HA -0.208 nan 4.420 nan 0.000 0.216 53 P C 1.311 178.562 177.300 -0.082 0.000 1.150 53 P CA 1.440 64.507 63.100 -0.056 0.000 0.837 53 P CB 0.314 31.989 31.700 -0.041 0.000 0.786 54 E N 0.370 120.523 120.200 -0.078 0.000 2.333 54 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 54 E C 1.439 177.957 176.600 -0.136 0.000 1.007 54 E CA 1.034 57.376 56.400 -0.097 0.000 0.845 54 E CB -1.008 28.640 29.700 -0.086 0.000 0.766 54 E HN 0.326 nan 8.360 nan 0.000 0.507 55 L N 0.771 121.893 121.223 -0.168 0.000 2.693 55 L HA 0.215 4.554 4.340 -0.000 0.000 0.235 55 L C 0.641 177.414 176.870 -0.162 0.000 1.127 55 L CA -0.286 54.416 54.840 -0.231 0.000 0.914 55 L CB 0.407 42.217 42.059 -0.415 0.000 1.193 55 L HN -0.121 nan 8.230 nan 0.000 0.502 56 S N -0.867 114.739 115.700 -0.157 0.000 2.646 56 S HA 0.301 4.771 4.470 -0.000 0.000 0.276 56 S C -0.330 174.140 174.600 -0.216 0.000 1.222 56 S CA -0.271 57.811 58.200 -0.198 0.000 1.014 56 S CB 1.032 64.127 63.200 -0.175 0.000 0.991 56 S HN 0.181 nan 8.310 nan 0.000 0.533 57 H N 1.662 120.467 119.070 -0.441 0.000 2.761 57 H HA 0.305 4.861 4.556 -0.000 0.000 0.263 57 H C 0.167 175.219 175.328 -0.460 0.000 1.292 57 H CA -0.378 55.328 56.048 -0.570 0.000 1.540 57 H CB 0.182 29.230 29.762 -1.189 0.000 1.569 57 H HN 0.603 nan 8.280 nan 0.000 0.510 58 K N 1.518 121.712 120.400 -0.343 0.000 2.288 58 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 58 K C 0.150 176.640 176.600 -0.184 0.000 1.048 58 K CA 0.276 56.434 56.287 -0.215 0.000 0.956 58 K CB 0.392 32.792 32.500 -0.166 0.000 0.746 58 K HN 0.544 nan 8.250 nan 0.000 0.461 63 A N 1.089 123.874 122.820 -0.058 0.000 2.260 63 A HA 0.749 5.069 4.320 -0.000 0.000 0.314 63 A C -0.355 177.132 177.584 -0.160 0.000 1.257 63 A CA -0.131 51.944 52.037 0.063 0.000 0.871 63 A CB 0.220 19.361 19.000 0.234 0.000 1.166 63 A HN 0.633 nan 8.150 nan 0.000 0.522 64 F N 1.263 121.268 119.950 0.093 0.000 2.500 64 F HA 0.118 4.645 4.527 -0.000 0.000 0.285 64 F C 1.375 177.207 175.800 0.054 0.000 1.088 64 F CA 0.735 58.767 58.000 0.053 0.000 1.432 64 F CB 0.306 39.330 39.000 0.040 0.000 1.131 64 F HN 0.414 nan 8.300 nan 0.000 0.582 65 S N 1.511 117.355 115.700 0.241 0.000 2.585 65 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 65 S C -2.472 172.197 174.600 0.116 0.000 1.241 65 S CA -1.311 56.983 58.200 0.157 0.000 1.041 65 S CB 0.991 64.272 63.200 0.135 0.000 0.987 65 S HN -0.215 nan 8.310 nan 0.000 0.512 66 P HA 0.225 nan 4.420 nan 0.000 0.268 66 P C 0.920 178.257 177.300 0.061 0.000 1.204 66 P CA 0.687 63.831 63.100 0.073 0.000 0.768 66 P CB 0.231 31.966 31.700 0.059 0.000 0.842 67 G N 1.559 110.389 108.800 0.050 0.000 2.217 67 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.246 67 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.246 67 G C 0.216 175.135 174.900 0.032 0.000 0.990 67 G CA -0.088 45.032 45.100 0.033 0.000 0.627 67 G HN 0.632 nan 8.290 nan 0.000 0.522 68 E N 1.856 122.089 120.200 0.054 0.000 2.415 68 E HA 0.457 4.806 4.350 -0.000 0.000 0.263 68 E C 0.773 177.375 176.600 0.003 0.000 0.995 68 E CA 0.717 57.158 56.400 0.068 0.000 0.915 68 E CB 0.320 30.094 29.700 0.124 0.000 0.951 68 E HN 0.496 nan 8.360 nan 0.000 0.449 69 T N 1.049 115.603 114.554 0.000 0.000 2.916 69 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 69 T C -0.652 174.026 174.700 -0.036 0.000 1.064 69 T CA -0.907 61.118 62.100 -0.125 0.000 1.011 69 T CB 0.923 69.749 68.868 -0.071 0.000 1.152 69 T HN 0.395 nan 8.240 nan 0.000 0.510 70 F N -1.653 118.313 119.950 0.028 0.000 2.693 70 F HA 0.872 5.399 4.527 0.000 0.000 0.309 70 F C -1.060 174.832 175.800 0.153 0.000 1.129 70 F CA -1.199 56.810 58.000 0.015 0.000 0.948 70 F CB 1.154 40.014 39.000 -0.233 0.000 1.315 70 F HN 0.756 nan 8.300 nan 0.000 0.447 71 E N 0.784 121.239 120.200 0.424 0.000 2.433 71 E HA 0.881 5.231 4.350 -0.000 0.000 0.273 71 E C -1.543 175.251 176.600 0.323 0.000 0.950 71 E CA -1.716 54.870 56.400 0.310 0.000 0.796 71 E CB 2.672 32.444 29.700 0.120 0.000 1.330 71 E HN 0.969 nan 8.360 nan 0.000 0.455 72 A N 0.701 123.666 122.820 0.241 0.000 2.520 72 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 72 A C -1.077 176.499 177.584 -0.013 0.000 1.051 72 A CA -0.667 51.423 52.037 0.089 0.000 0.690 72 A CB 1.940 21.010 19.000 0.117 0.000 1.281 72 A HN 0.389 nan 8.150 nan 0.000 0.402 73 T N 1.927 116.403 114.554 -0.130 0.000 2.758 73 T HA 0.547 4.896 4.350 -0.000 0.000 0.285 73 T C -1.055 173.516 174.700 -0.215 0.000 0.981 73 T CA 0.216 62.275 62.100 -0.068 0.000 0.965 73 T CB -0.028 68.816 68.868 -0.041 0.000 0.927 73 T HN 0.320 nan 8.240 nan 0.000 0.448 74 F N 2.803 122.683 119.950 -0.115 0.000 2.350 74 F HA 0.264 4.791 4.527 -0.000 0.000 0.365 74 F C 1.671 177.427 175.800 -0.074 0.000 1.122 74 F CA -0.702 57.205 58.000 -0.157 0.000 1.139 74 F CB 1.088 39.954 39.000 -0.224 0.000 1.220 74 F HN 0.641 nan 8.300 nan 0.000 0.499 75 S N 0.104 115.826 115.700 0.036 0.000 2.503 75 S HA 0.165 4.635 4.470 -0.000 0.000 0.217 75 S C 0.339 174.998 174.600 0.098 0.000 0.999 75 S CA -0.114 58.120 58.200 0.056 0.000 0.914 75 S CB 0.022 63.231 63.200 0.015 0.000 0.782 75 S HN 0.381 nan 8.310 nan 0.000 0.520 76 E N 2.846 123.139 120.200 0.155 0.000 2.166 76 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 76 E C -2.846 173.923 176.600 0.281 0.000 0.941 76 E CA -2.657 53.861 56.400 0.196 0.000 0.784 76 E CB 1.258 31.089 29.700 0.218 0.000 1.115 76 E HN 0.185 nan 8.360 nan 0.000 0.399 77 P HA 0.311 nan 4.420 nan 0.000 0.269 77 P C -0.102 177.287 177.300 0.147 0.000 1.215 77 P CA 0.113 63.312 63.100 0.165 0.000 0.780 77 P CB 0.684 32.436 31.700 0.086 0.000 0.898 78 G N -0.261 108.594 108.800 0.093 0.000 2.368 78 G HA2 0.242 4.202 3.960 -0.000 0.000 0.302 78 G HA3 0.242 4.202 3.960 -0.000 0.000 0.302 78 G C -1.530 173.264 174.900 -0.177 0.000 1.329 78 G CA -0.692 44.342 45.100 -0.110 0.000 0.935 78 G HN 0.448 nan 8.290 nan 0.000 0.590 79 T N 0.766 115.138 114.554 -0.302 0.000 2.794 79 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 79 T C -1.237 173.285 174.700 -0.297 0.000 0.987 79 T CA 0.052 62.053 62.100 -0.163 0.000 0.993 79 T CB 0.845 69.671 68.868 -0.069 0.000 0.939 79 T HN 0.398 nan 8.240 nan 0.000 0.449 80 Y N 1.164 121.520 120.300 0.093 0.000 2.364 80 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 80 Y C 0.851 176.868 175.900 0.195 0.000 0.975 80 Y CA -0.864 57.337 58.100 0.168 0.000 1.089 80 Y CB 1.815 40.425 38.460 0.250 0.000 1.192 80 Y HN 0.473 nan 8.280 nan 0.000 0.454 81 T N 4.214 118.951 114.554 0.305 0.000 2.867 81 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 81 T C -1.225 173.675 174.700 0.333 0.000 1.000 81 T CA -0.546 61.699 62.100 0.242 0.000 1.042 81 T CB 0.350 69.312 68.868 0.156 0.000 0.973 81 T HN 0.536 nan 8.240 nan 0.000 0.465 82 Y N 0.880 121.267 120.300 0.145 0.000 2.588 82 Y HA 0.779 5.328 4.550 -0.000 0.000 0.343 82 Y C -1.352 174.628 175.900 0.132 0.000 1.065 82 Y CA -1.861 56.262 58.100 0.038 0.000 1.038 82 Y CB 1.182 39.607 38.460 -0.059 0.000 1.297 82 Y HN 0.756 nan 8.280 nan 0.000 0.467 83 Y N -0.603 119.793 120.300 0.161 0.000 2.655 83 Y HA 0.652 5.201 4.550 -0.000 0.000 0.336 83 Y C -1.387 174.711 175.900 0.330 0.000 1.154 83 Y CA -2.309 55.921 58.100 0.217 0.000 1.055 83 Y CB 0.986 39.524 38.460 0.129 0.000 1.295 83 Y HN 1.036 nan 8.280 nan 0.000 0.465 84 C N 3.205 122.856 119.300 0.585 0.000 2.265 84 C HA 0.366 4.826 4.460 -0.000 0.000 0.332 84 C C 1.293 176.501 174.990 0.363 0.000 1.248 84 C CA -0.069 59.198 59.018 0.416 0.000 1.727 84 C CB -0.623 27.328 27.740 0.352 0.000 2.348 84 C HN 1.049 nan 8.230 nan 0.000 0.519 85 E N 4.331 124.687 120.200 0.260 0.000 2.023 85 E HA -0.151 4.198 4.350 -0.000 0.000 0.196 85 E C -0.552 176.085 176.600 0.062 0.000 1.003 85 E CA 1.689 58.226 56.400 0.229 0.000 0.809 85 E CB -0.573 29.213 29.700 0.144 0.000 0.755 85 E HN 0.695 nan 8.360 nan 0.000 0.449 86 P HA -0.142 nan 4.420 nan 0.000 0.220 86 P C 0.225 177.346 177.300 -0.298 0.000 1.148 86 P CA 1.540 64.485 63.100 -0.258 0.000 0.803 86 P CB -0.053 31.371 31.700 -0.461 0.000 0.782 87 H N -1.991 117.127 119.070 0.080 0.000 2.528 87 H HA 0.294 4.850 4.556 -0.000 0.000 0.282 87 H C 2.007 177.367 175.328 0.054 0.000 1.097 87 H CA -0.373 55.710 56.048 0.057 0.000 1.121 87 H CB 0.246 30.048 29.762 0.066 0.000 1.590 87 H HN -0.075 nan 8.280 nan 0.000 0.553 88 R N 0.858 121.441 120.500 0.138 0.000 2.096 88 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 88 R C 2.257 178.570 176.300 0.023 0.000 1.127 88 R CA 1.506 57.651 56.100 0.075 0.000 0.968 88 R CB -0.384 29.891 30.300 -0.042 0.000 0.861 88 R HN 0.373 nan 8.270 nan 0.000 0.440 89 G N -0.606 108.208 108.800 0.024 0.000 2.443 89 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 89 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 89 G C 1.248 176.164 174.900 0.026 0.000 1.131 89 G CA 0.532 45.639 45.100 0.012 0.000 0.775 89 G HN 0.450 nan 8.290 nan 0.000 0.547 90 A N -0.398 122.454 122.820 0.053 0.000 2.251 90 A HA 0.494 4.814 4.320 -0.000 0.000 0.209 90 A C 1.855 179.451 177.584 0.021 0.000 1.187 90 A CA 1.151 53.211 52.037 0.038 0.000 0.823 90 A CB -0.382 18.646 19.000 0.046 0.000 0.846 90 A HN 1.522 nan 8.150 nan 0.000 0.486 91 G N -1.247 107.569 108.800 0.027 0.000 2.132 91 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 91 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 91 G C 0.232 175.151 174.900 0.032 0.000 0.989 91 G CA 0.258 45.370 45.100 0.021 0.000 0.676 91 G HN 0.571 nan 8.290 nan 0.000 0.522 92 M N 1.547 121.179 119.600 0.052 0.000 3.011 92 M HA 0.518 4.998 4.480 -0.000 0.000 0.292 92 M C -0.446 175.979 176.300 0.208 0.000 1.440 92 M CA 0.066 55.377 55.300 0.019 0.000 1.552 92 M CB 0.096 32.664 32.600 -0.053 0.000 1.187 92 M HN -0.010 nan 8.290 nan 0.000 0.520 93 V N 2.731 122.768 119.914 0.204 0.000 2.789 93 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 93 V C 0.263 176.358 176.094 0.001 0.000 1.073 93 V CA -0.792 61.603 62.300 0.159 0.000 0.921 93 V CB 2.009 33.880 31.823 0.081 0.000 1.009 93 V HN 0.774 nan 8.190 nan 0.000 0.426 94 G N 2.154 110.630 108.800 -0.540 0.000 2.818 94 G HA2 0.777 4.737 3.960 -0.000 0.000 0.286 94 G HA3 0.777 4.737 3.960 -0.000 0.000 0.286 94 G C -1.574 173.058 174.900 -0.447 0.000 1.364 94 G CA -0.776 43.934 45.100 -0.649 0.000 0.938 94 G HN 0.676 nan 8.290 nan 0.000 0.490 95 K N -0.418 119.949 120.400 -0.055 0.000 2.468 95 K HA 0.665 4.984 4.320 -0.000 0.000 0.252 95 K C -1.515 175.206 176.600 0.201 0.000 0.932 95 K CA -0.657 55.702 56.287 0.119 0.000 0.794 95 K CB 1.963 34.498 32.500 0.057 0.000 1.241 95 K HN 0.343 nan 8.250 nan 0.000 0.428 96 I N 4.053 124.746 120.570 0.205 0.000 2.436 96 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 96 I C -0.925 175.224 176.117 0.053 0.000 1.010 96 I CA -1.142 60.169 61.300 0.018 0.000 1.098 96 I CB 2.085 39.920 38.000 -0.274 0.000 1.266 96 I HN 0.267 nan 8.210 nan 0.000 0.434 97 V N 7.267 127.183 119.914 0.003 0.000 2.370 97 V HA 0.343 4.463 4.120 -0.000 0.000 0.283 97 V C -0.080 176.021 176.094 0.012 0.000 1.023 97 V CA -0.685 61.633 62.300 0.029 0.000 0.857 97 V CB 1.738 33.567 31.823 0.010 0.000 0.985 97 V HN 0.368 nan 8.190 nan 0.000 0.443 98 V N 5.997 125.960 119.914 0.082 0.000 2.347 98 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 98 V C 0.186 176.321 176.094 0.069 0.000 1.021 98 V CA -0.473 61.874 62.300 0.079 0.000 0.847 98 V CB 1.173 33.127 31.823 0.219 0.000 0.990 98 V HN 0.937 nan 8.190 nan 0.000 0.444 99 Q N 0.000 119.820 119.800 0.034 0.000 2.315 99 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 99 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 99 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 99 Q HN 0.000 nan 8.270 nan 0.000 0.481