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 1dj7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HKKTAFDLQG MEGEVAAVLT EWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLI 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 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 N N -0.315 118.376 118.700 -0.015 0.000 2.277 2 N HA 0.638 5.379 4.740 0.002 0.000 0.286 2 N C -1.434 174.062 175.510 -0.023 0.000 1.140 2 N CA -0.604 52.437 53.050 -0.016 0.000 0.799 2 N CB 2.750 41.227 38.487 -0.017 0.000 1.596 2 N HN 0.382 nan 8.380 nan 0.000 0.473 3 V N 1.340 121.241 119.914 -0.021 0.000 2.599 3 V HA 0.335 4.456 4.120 0.002 0.000 0.300 3 V C 1.416 177.491 176.094 -0.032 0.000 1.034 3 V CA 1.765 64.049 62.300 -0.028 0.000 1.115 3 V CB 0.376 32.186 31.823 -0.022 0.000 0.934 3 V HN 1.038 nan 8.190 nan 0.000 0.485 4 G N 3.771 112.546 108.800 -0.042 0.000 2.232 4 G HA2 -0.175 3.786 3.960 0.002 0.000 0.226 4 G HA3 -0.175 3.786 3.960 0.002 0.000 0.226 4 G C -0.041 174.831 174.900 -0.046 0.000 0.996 4 G CA -0.055 45.020 45.100 -0.041 0.000 0.626 4 G HN 0.657 nan 8.290 nan 0.000 0.509 5 D N 1.304 121.676 120.400 -0.048 0.000 2.443 5 D HA 0.382 5.023 4.640 0.002 0.000 0.239 5 D C 1.028 177.287 176.300 -0.068 0.000 1.136 5 D CA 0.237 54.207 54.000 -0.049 0.000 0.879 5 D CB 0.498 41.270 40.800 -0.047 0.000 1.195 5 D HN 0.412 nan 8.370 nan 0.000 0.443 6 R N 0.709 121.174 120.500 -0.058 0.000 2.357 6 R HA 0.484 4.825 4.340 0.002 0.000 0.296 6 R C -0.189 176.068 176.300 -0.071 0.000 1.052 6 R CA -0.720 55.339 56.100 -0.067 0.000 0.988 6 R CB 1.106 31.380 30.300 -0.043 0.000 1.025 6 R HN 0.276 nan 8.270 nan 0.000 0.469 7 V N -0.383 119.474 119.914 -0.096 0.000 3.007 7 V HA 0.618 4.739 4.120 0.002 0.000 0.311 7 V C -0.689 175.361 176.094 -0.074 0.000 1.120 7 V CA -1.235 61.007 62.300 -0.097 0.000 0.980 7 V CB 2.182 33.918 31.823 -0.145 0.000 1.033 7 V HN 0.757 nan 8.190 nan 0.000 0.429 8 R N 1.685 122.150 120.500 -0.057 0.000 2.445 8 R HA 0.722 5.063 4.340 0.002 0.000 0.308 8 R C -1.267 174.997 176.300 -0.060 0.000 0.961 8 R CA -0.659 55.429 56.100 -0.021 0.000 0.862 8 R CB 2.066 32.360 30.300 -0.010 0.000 1.144 8 R HN 0.787 nan 8.270 nan 0.000 0.447 9 V N 4.883 124.776 119.914 -0.036 0.000 2.403 9 V HA 0.005 4.126 4.120 0.002 0.000 0.265 9 V C 1.373 177.444 176.094 -0.038 0.000 1.034 9 V CA 0.419 62.663 62.300 -0.093 0.000 1.036 9 V CB 0.641 32.450 31.823 -0.023 0.000 1.032 9 V HN 1.029 nan 8.190 nan 0.000 0.478 10 T N 0.479 115.010 114.554 -0.039 0.000 3.040 10 T HA 0.095 4.446 4.350 0.002 0.000 0.252 10 T C 0.883 175.582 174.700 -0.002 0.000 1.064 10 T CA 0.100 62.190 62.100 -0.018 0.000 1.110 10 T CB 0.206 69.063 68.868 -0.019 0.000 0.921 10 T HN 0.483 nan 8.240 nan 0.000 0.480 11 S N 1.962 117.673 115.700 0.019 0.000 2.652 11 S HA 0.527 4.998 4.470 0.002 0.000 0.270 11 S C 0.084 174.706 174.600 0.037 0.000 1.243 11 S CA -0.706 57.516 58.200 0.036 0.000 0.999 11 S CB 1.413 64.654 63.200 0.069 0.000 0.973 11 S HN 0.467 nan 8.310 nan 0.000 0.544 12 S N 1.249 116.962 115.700 0.021 0.000 2.481 12 S HA 0.363 4.834 4.470 0.002 0.000 0.276 12 S C -0.779 173.840 174.600 0.031 0.000 1.247 12 S CA -0.541 57.657 58.200 -0.003 0.000 1.053 12 S CB -0.339 62.847 63.200 -0.022 0.000 0.925 12 S HN 0.440 nan 8.310 nan 0.000 0.491 13 V N 6.781 126.715 119.914 0.034 0.000 2.419 13 V HA 0.337 4.458 4.120 0.002 0.000 0.287 13 V C -0.445 175.642 176.094 -0.011 0.000 1.017 13 V CA -0.775 61.571 62.300 0.077 0.000 0.844 13 V CB 1.675 33.647 31.823 0.248 0.000 1.011 13 V HN 0.743 nan 8.190 nan 0.000 0.429 14 V N 6.428 126.323 119.914 -0.032 0.000 2.406 14 V HA 0.537 4.658 4.120 0.002 0.000 0.272 14 V C 0.159 176.195 176.094 -0.096 0.000 1.043 14 V CA -0.268 61.962 62.300 -0.117 0.000 0.915 14 V CB 1.557 33.313 31.823 -0.111 0.000 0.988 14 V HN 0.725 nan 8.190 nan 0.000 0.466 15 V N 2.928 122.762 119.914 -0.132 0.000 3.046 15 V HA 0.609 4.730 4.120 0.002 0.000 0.316 15 V C -0.561 175.423 176.094 -0.184 0.000 1.104 15 V CA -0.555 61.772 62.300 0.045 0.000 1.006 15 V CB 2.027 34.086 31.823 0.393 0.000 1.058 15 V HN 0.620 nan 8.190 nan 0.000 0.440 16 Y N 0.504 121.003 120.300 0.333 0.000 2.527 16 Y HA 0.342 4.892 4.550 0.001 0.000 0.247 16 Y C 1.519 177.612 175.900 0.321 0.000 1.138 16 Y CA 0.183 58.438 58.100 0.259 0.000 1.228 16 Y CB 0.282 38.838 38.460 0.160 0.000 1.252 16 Y HN 0.933 nan 8.280 nan 0.000 0.531 17 H N -2.618 116.634 119.070 0.303 0.000 2.592 17 H HA 0.190 4.747 4.556 0.002 0.000 0.279 17 H C -0.126 175.375 175.328 0.290 0.000 1.089 17 H CA -0.267 55.949 56.048 0.279 0.000 1.150 17 H CB -0.705 29.222 29.762 0.276 0.000 1.575 17 H HN 0.213 nan 8.280 nan 0.000 0.547 18 H N 4.155 123.116 119.070 -0.180 0.000 2.886 18 H HA 0.046 4.603 4.556 0.002 0.000 0.329 18 H C -1.447 173.715 175.328 -0.277 0.000 1.044 18 H CA -1.277 54.440 56.048 -0.552 0.000 1.456 18 H CB 1.782 31.134 29.762 -0.683 0.000 1.464 18 H HN 0.141 nan 8.280 nan 0.000 0.573 19 P HA -0.115 nan 4.420 nan 0.000 0.221 19 P C 0.537 177.738 177.300 -0.165 0.000 1.145 19 P CA 1.215 64.180 63.100 -0.225 0.000 0.795 19 P CB 0.312 31.883 31.700 -0.214 0.000 0.775 20 E N -1.628 118.506 120.200 -0.110 0.000 2.474 20 E HA -0.016 4.335 4.350 0.002 0.000 0.194 20 E C 0.378 176.492 176.600 -0.809 0.000 1.041 20 E CA 0.295 56.431 56.400 -0.441 0.000 0.874 20 E CB 0.056 29.359 29.700 -0.662 0.000 0.914 20 E HN 0.507 nan 8.360 nan 0.000 0.498 21 H N -0.435 118.542 119.070 -0.155 0.000 2.790 21 H HA 0.170 4.727 4.556 0.002 0.000 0.232 21 H C -0.024 175.280 175.328 -0.039 0.000 1.313 21 H CA -0.216 55.731 56.048 -0.169 0.000 1.011 21 H CB -0.114 29.440 29.762 -0.347 0.000 2.105 21 H HN -0.057 nan 8.280 nan 0.000 0.580 22 K N 1.641 122.059 120.400 0.030 0.000 2.491 22 K HA -0.003 4.318 4.320 0.002 0.000 0.279 22 K C 1.008 177.684 176.600 0.125 0.000 1.026 22 K CA 0.369 56.704 56.287 0.081 0.000 1.070 22 K CB -0.298 32.228 32.500 0.044 0.000 0.887 22 K HN 0.624 nan 8.250 nan 0.000 0.481 23 K N -1.169 119.346 120.400 0.193 0.000 3.529 23 K HA -0.170 4.151 4.320 0.002 0.000 0.313 23 K C 0.303 177.085 176.600 0.304 0.000 1.316 23 K CA 1.663 58.084 56.287 0.223 0.000 0.988 23 K CB -2.324 30.253 32.500 0.128 0.000 1.252 23 K HN 1.074 nan 8.250 nan 0.000 0.438 24 T N -2.230 112.486 114.554 0.270 0.000 2.908 24 T HA 0.720 5.071 4.350 0.002 0.000 0.290 24 T C -0.068 174.659 174.700 0.044 0.000 1.034 24 T CA -0.474 61.764 62.100 0.230 0.000 1.010 24 T CB 2.156 71.109 68.868 0.142 0.000 1.068 24 T HN 0.273 nan 8.240 nan 0.000 0.481 25 A N 2.254 125.025 122.820 -0.081 0.000 2.492 25 A HA 0.549 4.870 4.320 0.002 0.000 0.254 25 A C -0.646 176.817 177.584 -0.202 0.000 1.091 25 A CA -0.304 51.464 52.037 -0.448 0.000 0.768 25 A CB -0.752 18.119 19.000 -0.215 0.000 1.028 25 A HN 0.885 nan 8.150 nan 0.000 0.498 26 F N 2.581 122.263 119.950 -0.446 0.000 2.585 26 F HA 0.361 4.889 4.527 0.003 0.000 0.319 26 F C -0.830 174.773 175.800 -0.328 0.000 1.165 26 F CA -1.194 56.538 58.000 -0.447 0.000 0.949 26 F CB 1.698 40.331 39.000 -0.610 0.000 1.218 26 F HN 0.571 nan 8.300 nan 0.000 0.453 27 D N 5.737 125.588 120.400 -0.914 0.000 2.277 27 D HA 0.234 4.875 4.640 0.002 0.000 0.249 27 D C 0.824 176.545 176.300 -0.965 0.000 1.134 27 D CA 0.075 53.666 54.000 -0.681 0.000 0.863 27 D CB 1.345 41.887 40.800 -0.429 0.000 1.143 27 D HN 0.757 nan 8.370 nan 0.000 0.458 28 L N 2.512 123.441 121.223 -0.489 0.000 2.558 28 L HA 0.072 4.413 4.340 0.002 0.000 0.225 28 L C 1.410 178.171 176.870 -0.182 0.000 1.128 28 L CA 0.010 54.657 54.840 -0.322 0.000 0.868 28 L CB -0.203 41.862 42.059 0.011 0.000 1.006 28 L HN 0.416 nan 8.230 nan 0.000 0.454 29 Q N 0.856 120.560 119.800 -0.160 0.000 2.308 29 Q HA 0.048 4.389 4.340 0.002 0.000 0.313 29 Q C 1.185 177.128 176.000 -0.094 0.000 1.075 29 Q CA 1.193 56.942 55.803 -0.091 0.000 0.995 29 Q CB 0.336 29.021 28.738 -0.089 0.000 1.107 29 Q HN 0.404 nan 8.270 nan 0.000 0.380 30 G N 3.034 111.810 108.800 -0.040 0.000 2.258 30 G HA2 -0.280 3.681 3.960 0.002 0.000 0.233 30 G HA3 -0.280 3.681 3.960 0.002 0.000 0.233 30 G C 0.194 175.107 174.900 0.022 0.000 1.006 30 G CA 0.115 45.204 45.100 -0.019 0.000 0.620 30 G HN 0.595 nan 8.290 nan 0.000 0.511 31 M N 1.234 120.854 119.600 0.033 0.000 2.245 31 M HA 0.426 4.907 4.480 0.002 0.000 0.330 31 M C 0.301 176.759 176.300 0.263 0.000 1.098 31 M CA 0.787 56.166 55.300 0.131 0.000 1.172 31 M CB 0.467 33.089 32.600 0.036 0.000 1.467 31 M HN 0.272 nan 8.290 nan 0.000 0.454 32 E N 0.585 120.969 120.200 0.308 0.000 2.222 32 E HA 0.672 5.023 4.350 0.002 0.000 0.267 32 E C -0.313 176.411 176.600 0.207 0.000 0.884 32 E CA -0.653 55.876 56.400 0.214 0.000 0.764 32 E CB 2.218 31.978 29.700 0.100 0.000 1.169 32 E HN 0.828 nan 8.360 nan 0.000 0.413 33 G N 0.922 109.663 108.800 -0.098 0.000 2.911 33 G HA2 0.679 4.640 3.960 0.002 0.000 0.299 33 G HA3 0.679 4.640 3.960 0.002 0.000 0.299 33 G C -1.321 173.400 174.900 -0.299 0.000 1.283 33 G CA -0.313 44.552 45.100 -0.392 0.000 0.805 33 G HN 0.522 nan 8.290 nan 0.000 0.548 34 E N -0.814 119.190 120.200 -0.326 0.000 2.248 34 E HA 0.624 4.975 4.350 0.002 0.000 0.267 34 E C -0.690 175.788 176.600 -0.203 0.000 0.877 34 E CA -0.833 55.447 56.400 -0.200 0.000 0.759 34 E CB 1.804 31.426 29.700 -0.129 0.000 1.182 34 E HN 0.911 nan 8.360 nan 0.000 0.418 35 V N 1.601 121.429 119.914 -0.143 0.000 2.529 35 V HA 0.417 4.538 4.120 0.002 0.000 0.292 35 V C 1.399 177.441 176.094 -0.086 0.000 1.028 35 V CA 0.983 63.218 62.300 -0.108 0.000 1.074 35 V CB 0.697 32.478 31.823 -0.071 0.000 0.958 35 V HN 1.101 nan 8.190 nan 0.000 0.481 36 A N 4.019 126.788 122.820 -0.084 0.000 2.085 36 A HA 0.787 5.108 4.320 0.002 0.000 0.208 36 A C 0.875 178.436 177.584 -0.039 0.000 1.191 36 A CA 0.771 52.770 52.037 -0.064 0.000 0.799 36 A CB 0.276 19.230 19.000 -0.077 0.000 0.877 36 A HN 1.283 nan 8.150 nan 0.000 0.473 37 A N -1.501 121.300 122.820 -0.033 0.000 2.608 37 A HA 0.566 4.887 4.320 0.002 0.000 0.292 37 A C -1.674 175.916 177.584 0.011 0.000 1.066 37 A CA -0.289 51.745 52.037 -0.006 0.000 0.676 37 A CB 0.809 19.812 19.000 0.006 0.000 1.277 37 A HN 0.544 nan 8.150 nan 0.000 0.413 38 V N 2.152 122.080 119.914 0.025 0.000 2.357 38 V HA 0.317 4.438 4.120 0.002 0.000 0.281 38 V C -0.463 175.663 176.094 0.053 0.000 1.015 38 V CA -0.181 62.143 62.300 0.040 0.000 0.827 38 V CB 1.154 32.995 31.823 0.030 0.000 1.018 38 V HN 0.699 nan 8.190 nan 0.000 0.432 39 L N 5.125 126.393 121.223 0.076 0.000 2.407 39 L HA 0.294 4.635 4.340 0.002 0.000 0.282 39 L C 1.320 178.235 176.870 0.076 0.000 1.110 39 L CA 0.308 55.201 54.840 0.088 0.000 0.863 39 L CB 0.638 42.765 42.059 0.114 0.000 1.207 39 L HN 0.878 nan 8.230 nan 0.000 0.454 40 T N -2.291 112.304 114.554 0.068 0.000 2.969 40 T HA 0.375 4.726 4.350 0.002 0.000 0.258 40 T C 0.380 175.119 174.700 0.066 0.000 0.962 40 T CA 0.535 62.669 62.100 0.057 0.000 0.903 40 T CB 0.591 69.484 68.868 0.041 0.000 1.177 40 T HN 0.558 nan 8.240 nan 0.000 0.511 41 E N -0.099 120.152 120.200 0.084 0.000 2.416 41 E HA 0.534 4.886 4.350 0.002 0.000 0.280 41 E C -2.440 174.261 176.600 0.167 0.000 1.055 41 E CA -1.022 55.443 56.400 0.108 0.000 0.825 41 E CB 0.324 nan 29.700 nan 0.000 1.312 41 E HN 0.405 nan 8.360 nan 0.000 0.452 42 W N 2.769 124.074 121.300 0.008 0.000 2.393 42 W HA 0.503 5.164 4.660 0.001 0.000 0.315 42 W C 0.100 176.623 176.519 0.005 0.000 1.009 42 W CA -0.336 57.014 57.345 0.007 0.000 1.313 42 W CB 1.060 30.524 29.460 0.007 0.000 1.269 42 W HN 0.888 nan 8.180 nan 0.000 0.420 43 Q N 4.640 124.127 119.800 -0.522 0.000 2.443 43 Q HA -0.240 4.101 4.340 0.002 0.000 0.337 43 Q C 1.226 177.129 176.000 -0.161 0.000 1.401 43 Q CA 1.356 56.885 55.803 -0.457 0.000 0.943 43 Q CB -1.512 26.778 28.738 -0.747 0.000 1.177 43 Q HN 1.224 nan 8.270 nan 0.000 0.394 44 G N 0.052 108.802 108.800 -0.083 0.000 2.212 44 G HA2 -0.368 3.593 3.960 0.002 0.000 0.266 44 G HA3 -0.368 3.593 3.960 0.002 0.000 0.266 44 G C 0.035 174.948 174.900 0.022 0.000 0.978 44 G CA 0.512 45.596 45.100 -0.026 0.000 0.632 44 G HN 0.419 nan 8.290 nan 0.000 0.537 45 R N 1.105 121.645 120.500 0.068 0.000 2.215 45 R HA 0.442 4.783 4.340 0.002 0.000 0.336 45 R C -2.725 173.640 176.300 0.108 0.000 0.996 45 R CA -1.955 54.203 56.100 0.097 0.000 0.847 45 R CB 1.192 31.580 30.300 0.147 0.000 1.127 45 R HN 0.097 nan 8.270 nan 0.000 0.465 46 P HA -0.084 nan 4.420 nan 0.000 0.263 46 P C -0.381 176.964 177.300 0.075 0.000 1.175 46 P CA 0.461 63.600 63.100 0.066 0.000 0.761 46 P CB 0.414 32.140 31.700 0.045 0.000 0.794 47 I N -1.032 119.585 120.570 0.077 0.000 2.957 47 I HA 0.555 4.726 4.170 0.002 0.000 0.310 47 I C 0.525 176.668 176.117 0.043 0.000 1.063 47 I CA -0.806 60.532 61.300 0.063 0.000 1.033 47 I CB 2.274 40.322 38.000 0.081 0.000 1.230 47 I HN 0.161 nan 8.210 nan 0.000 0.447 48 S N 1.407 117.122 115.700 0.024 0.000 2.561 48 S HA 0.573 5.044 4.470 0.002 0.000 0.245 48 S C 0.658 175.264 174.600 0.010 0.000 1.001 48 S CA -0.291 57.918 58.200 0.016 0.000 1.002 48 S CB -0.345 62.859 63.200 0.007 0.000 0.805 48 S HN 0.946 nan 8.310 nan 0.000 0.458 49 A N 2.952 125.781 122.820 0.016 0.000 2.567 49 A HA 0.233 4.554 4.320 0.002 0.000 0.240 49 A C 1.175 178.769 177.584 0.017 0.000 1.053 49 A CA 0.124 52.165 52.037 0.006 0.000 0.755 49 A CB -0.113 18.903 19.000 0.027 0.000 0.978 49 A HN 0.711 nan 8.150 nan 0.000 0.507 50 N N 1.835 120.536 118.700 0.001 0.000 2.230 50 N HA 0.117 4.858 4.740 0.002 0.000 0.202 50 N C -0.523 175.005 175.510 0.031 0.000 1.119 50 N CA 0.238 53.298 53.050 0.016 0.000 0.851 50 N CB 0.007 38.497 38.487 0.006 0.000 0.990 50 N HN 0.491 nan 8.380 nan 0.000 0.497 51 L N 0.947 122.192 121.223 0.037 0.000 2.529 51 L HA 0.418 4.759 4.340 0.002 0.000 0.246 51 L C -1.907 175.056 176.870 0.154 0.000 1.394 51 L CA -1.148 53.742 54.840 0.082 0.000 0.906 51 L CB 2.129 44.210 42.059 0.037 0.000 1.170 51 L HN -0.125 nan 8.230 nan 0.000 0.501 52 P HA 0.003 nan 4.420 nan 0.000 0.235 52 P C 0.475 177.862 177.300 0.144 0.000 1.177 52 P CA 0.447 63.631 63.100 0.140 0.000 0.785 52 P CB 0.751 32.508 31.700 0.094 0.000 0.885 53 V N 2.627 122.639 119.914 0.165 0.000 2.334 53 V HA 0.151 4.272 4.120 0.002 0.000 0.267 53 V C 0.350 176.532 176.094 0.146 0.000 1.040 53 V CA -0.726 61.660 62.300 0.142 0.000 0.866 53 V CB 0.789 32.706 31.823 0.156 0.000 1.019 53 V HN -0.065 nan 8.190 nan 0.000 0.468 54 L N 7.662 128.891 121.223 0.009 0.000 2.265 54 L HA 0.595 4.936 4.340 0.002 0.000 0.288 54 L C -0.305 176.522 176.870 -0.072 0.000 1.058 54 L CA 0.411 55.162 54.840 -0.149 0.000 0.809 54 L CB 1.363 43.264 42.059 -0.265 0.000 1.179 54 L HN 0.401 nan 8.230 nan 0.000 0.429 55 V N 5.555 125.461 119.914 -0.013 0.000 2.495 55 V HA 0.468 4.589 4.120 0.002 0.000 0.298 55 V C -0.095 175.812 176.094 -0.312 0.000 1.031 55 V CA -0.882 61.313 62.300 -0.176 0.000 0.871 55 V CB 1.661 33.350 31.823 -0.224 0.000 0.988 55 V HN 0.652 nan 8.190 nan 0.000 0.432 56 K N 4.237 124.414 120.400 -0.371 0.000 2.183 56 K HA 0.652 4.973 4.320 0.002 0.000 0.274 56 K C -1.273 175.101 176.600 -0.376 0.000 1.009 56 K CA -0.174 55.961 56.287 -0.254 0.000 0.888 56 K CB 1.469 33.893 32.500 -0.126 0.000 1.078 56 K HN 0.432 nan 8.250 nan 0.000 0.459 57 F N 0.761 120.763 119.950 0.088 0.000 2.631 57 F HA 0.318 4.846 4.527 0.001 0.000 0.350 57 F C 1.215 177.117 175.800 0.169 0.000 1.080 57 F CA -0.818 57.294 58.000 0.186 0.000 1.026 57 F CB 0.445 39.687 39.000 0.404 0.000 1.347 57 F HN 0.520 nan 8.300 nan 0.000 0.501 58 E N -0.705 119.728 120.200 0.389 0.000 2.409 58 E HA 0.270 4.621 4.350 0.002 0.000 0.257 58 E C -0.148 176.589 176.600 0.229 0.000 1.150 58 E CA -0.066 56.476 56.400 0.237 0.000 0.942 58 E CB -0.258 29.554 29.700 0.187 0.000 0.979 58 E HN 0.715 nan 8.360 nan 0.000 0.447 59 Q N -2.041 117.839 119.800 0.134 0.000 2.493 59 Q HA -0.218 4.123 4.340 0.002 0.000 0.278 59 Q C 0.810 176.857 176.000 0.079 0.000 1.216 59 Q CA 1.046 56.897 55.803 0.078 0.000 0.875 59 Q CB -2.634 26.130 28.738 0.045 0.000 1.262 59 Q HN 1.971 nan 8.270 nan 0.000 0.468 60 R N -1.369 119.193 120.500 0.102 0.000 3.251 60 R HA -0.167 4.174 4.340 0.002 0.000 0.249 60 R C -0.935 175.449 176.300 0.139 0.000 0.949 60 R CA 1.732 57.887 56.100 0.093 0.000 0.645 60 R CB -2.703 27.629 30.300 0.054 0.000 1.065 60 R HN 0.518 nan 8.270 nan 0.000 0.452 61 F N 0.696 120.656 119.950 0.017 0.000 2.540 61 F HA 0.723 5.251 4.527 0.001 0.000 0.317 61 F C -0.050 175.871 175.800 0.202 0.000 1.104 61 F CA -1.320 56.680 58.000 -0.000 0.000 0.913 61 F CB 1.958 40.851 39.000 -0.177 0.000 1.170 61 F HN 0.547 nan 8.300 nan 0.000 0.450 62 K N 4.642 124.613 120.400 -0.714 0.000 2.482 62 K HA 0.988 5.309 4.320 0.002 0.000 0.257 62 K C -2.106 174.172 176.600 -0.537 0.000 0.969 62 K CA -1.139 54.883 56.287 -0.441 0.000 0.842 62 K CB 2.267 34.662 32.500 -0.176 0.000 1.359 62 K HN 0.839 nan 8.250 nan 0.000 0.441 63 A N 1.327 124.070 122.820 -0.128 0.000 2.606 63 A HA 0.567 4.888 4.320 0.002 0.000 0.293 63 A C -1.893 175.612 177.584 -0.133 0.000 1.082 63 A CA -0.859 51.184 52.037 0.009 0.000 0.685 63 A CB 1.013 20.080 19.000 0.113 0.000 1.284 63 A HN 0.812 nan 8.150 nan 0.000 0.408 64 H N -0.556 118.342 119.070 -0.286 0.000 2.463 64 H HA 0.759 5.316 4.556 0.001 0.000 0.332 64 H C -1.191 173.807 175.328 -0.550 0.000 1.127 64 H CA 0.099 56.011 56.048 -0.227 0.000 1.238 64 H CB 1.053 30.738 29.762 -0.128 0.000 1.478 64 H HN 0.498 nan 8.280 nan 0.000 0.499 65 F N -0.196 119.857 119.950 0.173 0.000 2.629 65 F HA 0.491 5.018 4.527 0.001 0.000 0.316 65 F C 0.290 176.147 175.800 0.094 0.000 1.081 65 F CA -1.163 56.913 58.000 0.127 0.000 0.954 65 F CB 1.512 40.578 39.000 0.109 0.000 1.337 65 F HN 0.275 nan 8.300 nan 0.000 0.474 66 R N 1.381 122.045 120.500 0.273 0.000 2.615 66 R HA 0.250 4.591 4.340 0.002 0.000 0.270 66 R C -1.842 174.560 176.300 0.170 0.000 1.081 66 R CA -1.379 54.825 56.100 0.173 0.000 1.154 66 R CB 0.221 30.597 30.300 0.126 0.000 1.063 66 R HN 0.262 nan 8.270 nan 0.000 0.519 67 P HA -0.157 nan 4.420 nan 0.000 0.218 67 P C -0.025 177.309 177.300 0.057 0.000 1.149 67 P CA 1.308 64.453 63.100 0.073 0.000 0.817 67 P CB 0.051 31.782 31.700 0.052 0.000 0.785 68 D N -0.871 119.567 120.400 0.063 0.000 2.363 68 D HA -0.106 4.535 4.640 0.002 0.000 0.226 68 D C 1.263 177.595 176.300 0.054 0.000 1.020 68 D CA 0.585 54.614 54.000 0.049 0.000 0.892 68 D CB -0.721 40.106 40.800 0.046 0.000 0.900 68 D HN 0.253 nan 8.370 nan 0.000 0.531 69 E N 0.003 120.254 120.200 0.085 0.000 2.472 69 E HA 0.090 4.441 4.350 0.002 0.000 0.196 69 E C 0.317 176.915 176.600 -0.004 0.000 1.033 69 E CA -0.006 56.451 56.400 0.095 0.000 0.886 69 E CB 0.890 30.737 29.700 0.246 0.000 0.944 69 E HN 0.346 nan 8.360 nan 0.000 0.492 70 V N -2.036 117.845 119.914 -0.056 0.000 2.960 70 V HA 0.641 4.762 4.120 0.002 0.000 0.315 70 V C -0.342 175.710 176.094 -0.070 0.000 1.087 70 V CA -0.709 61.510 62.300 -0.134 0.000 0.982 70 V CB 2.124 33.800 31.823 -0.245 0.000 1.039 70 V HN -0.203 nan 8.190 nan 0.000 0.437 71 T N 4.273 118.785 114.554 -0.071 0.000 2.881 71 T HA 0.509 4.860 4.350 0.002 0.000 0.290 71 T C -0.699 173.973 174.700 -0.047 0.000 1.000 71 T CA -0.342 61.731 62.100 -0.044 0.000 0.978 71 T CB 1.389 70.238 68.868 -0.031 0.000 0.997 71 T HN 0.967 nan 8.240 nan 0.000 0.443 72 L N 4.827 126.028 121.223 -0.037 0.000 2.584 72 L HA 0.291 4.632 4.340 0.002 0.000 0.272 72 L C 0.196 177.049 176.870 -0.029 0.000 1.195 72 L CA 0.339 55.157 54.840 -0.035 0.000 0.920 72 L CB -0.512 41.532 42.059 -0.027 0.000 1.173 72 L HN 0.610 nan 8.230 nan 0.000 0.489 73 I N 0.000 120.551 120.570 -0.032 0.000 2.984 73 I HA 0.000 4.171 4.170 0.002 0.000 0.288 73 I CA 0.000 61.286 61.300 -0.022 0.000 1.566 73 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494