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 3if4_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXKQEFVAAI EIDGTGRIHV TPGESQFPYI YREAXEVSWN ESTRSLHSPV DATA SEQUENCE PREWSYAQWL QQIFAAASEQ GVKLVLGPNT RWVNVPNELR AELTHAAAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 Q N 2.475 122.284 119.800 0.015 0.000 2.259 3 Q HA 0.296 4.636 4.340 0.000 0.000 0.246 3 Q C -1.190 174.823 176.000 0.022 0.000 0.920 3 Q CA -0.077 55.721 55.803 -0.008 0.000 0.895 3 Q CB 1.197 29.916 28.738 -0.031 0.000 1.220 3 Q HN 0.589 nan 8.270 nan 0.000 0.439 4 E N 2.756 122.951 120.200 -0.009 0.000 2.354 4 E HA 0.250 4.600 4.350 0.000 0.000 0.283 4 E C -1.587 175.023 176.600 0.016 0.000 0.938 4 E CA -0.573 55.872 56.400 0.075 0.000 0.777 4 E CB 0.903 30.669 29.700 0.111 0.000 1.222 4 E HN 0.507 nan 8.360 nan 0.000 0.423 5 F N 2.015 121.997 119.950 0.054 0.000 2.399 5 F HA 0.246 4.773 4.527 0.000 0.000 0.342 5 F C 0.376 176.214 175.800 0.064 0.000 1.106 5 F CA -0.412 57.618 58.000 0.050 0.000 1.196 5 F CB 1.176 40.200 39.000 0.040 0.000 1.163 5 F HN 0.179 nan 8.300 nan 0.000 0.547 6 V N 3.965 123.997 119.914 0.197 0.000 2.488 6 V HA 0.173 4.293 4.120 0.000 0.000 0.277 6 V C 0.808 177.003 176.094 0.167 0.000 1.046 6 V CA 0.123 62.517 62.300 0.156 0.000 0.986 6 V CB 0.831 32.715 31.823 0.100 0.000 0.989 6 V HN 1.017 nan 8.190 nan 0.000 0.475 7 A N 4.232 127.138 122.820 0.143 0.000 1.970 7 A HA 0.608 4.928 4.320 0.000 0.000 0.216 7 A C 1.038 178.673 177.584 0.084 0.000 1.170 7 A CA 1.115 53.218 52.037 0.110 0.000 0.645 7 A CB 0.051 19.110 19.000 0.099 0.000 0.816 7 A HN 1.294 nan 8.150 nan 0.000 0.447 8 A N -0.748 122.123 122.820 0.084 0.000 2.566 8 A HA 0.591 4.911 4.320 0.000 0.000 0.297 8 A C -1.277 176.346 177.584 0.066 0.000 1.059 8 A CA -0.459 51.616 52.037 0.062 0.000 0.691 8 A CB 0.840 19.866 19.000 0.042 0.000 1.282 8 A HN 0.112 nan 8.150 nan 0.000 0.401 9 I N 1.406 122.008 120.570 0.054 0.000 2.433 9 I HA 0.614 4.785 4.170 0.000 0.000 0.292 9 I C -0.011 176.133 176.117 0.045 0.000 1.001 9 I CA -0.149 61.185 61.300 0.057 0.000 1.119 9 I CB 1.498 39.526 38.000 0.047 0.000 1.289 9 I HN 0.943 nan 8.210 nan 0.000 0.438 10 E N 6.253 126.490 120.200 0.061 0.000 2.331 10 E HA 0.562 4.912 4.350 0.000 0.000 0.275 10 E C -1.738 174.904 176.600 0.069 0.000 0.895 10 E CA -0.605 55.813 56.400 0.030 0.000 0.753 10 E CB 2.602 32.280 29.700 -0.036 0.000 1.216 10 E HN 0.493 nan 8.360 nan 0.000 0.434 11 I N 4.288 124.880 120.570 0.036 0.000 2.330 11 I HA 0.208 4.378 4.170 0.000 0.000 0.289 11 I C 0.019 176.142 176.117 0.010 0.000 1.001 11 I CA -0.839 60.493 61.300 0.053 0.000 1.193 11 I CB 0.976 38.995 38.000 0.032 0.000 1.345 11 I HN 0.589 nan 8.210 nan 0.000 0.461 12 D N 4.730 125.144 120.400 0.024 0.000 2.414 12 D HA 0.088 4.728 4.640 0.000 0.000 0.259 12 D C 1.405 177.688 176.300 -0.029 0.000 1.269 12 D CA -0.427 53.540 54.000 -0.056 0.000 1.028 12 D CB 0.558 41.298 40.800 -0.100 0.000 1.093 12 D HN 0.535 nan 8.370 nan 0.000 0.545 13 G N -1.919 106.854 108.800 -0.045 0.000 2.471 13 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 13 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 13 G C 1.274 176.161 174.900 -0.021 0.000 1.125 13 G CA 1.189 46.270 45.100 -0.032 0.000 0.775 13 G HN 0.699 nan 8.290 nan 0.000 0.548 14 T N -3.447 111.096 114.554 -0.017 0.000 3.086 14 T HA 0.409 4.759 4.350 0.000 0.000 0.250 14 T C 1.755 176.453 174.700 -0.004 0.000 1.074 14 T CA 0.894 62.986 62.100 -0.013 0.000 0.988 14 T CB 0.317 69.173 68.868 -0.019 0.000 0.988 14 T HN 1.204 nan 8.240 nan 0.000 0.530 15 G N 1.708 110.512 108.800 0.006 0.000 2.176 15 G HA2 -0.225 3.736 3.960 0.000 0.000 0.232 15 G HA3 -0.225 3.736 3.960 0.000 0.000 0.232 15 G C 0.117 175.031 174.900 0.024 0.000 0.986 15 G CA -0.394 44.713 45.100 0.012 0.000 0.643 15 G HN 0.661 nan 8.290 nan 0.000 0.522 16 R N -0.040 120.483 120.500 0.038 0.000 2.543 16 R HA 0.546 4.886 4.340 0.000 0.000 0.277 16 R C 0.411 176.766 176.300 0.092 0.000 1.074 16 R CA -0.271 55.850 56.100 0.035 0.000 1.076 16 R CB 1.222 31.512 30.300 -0.015 0.000 0.993 16 R HN 0.408 nan 8.270 nan 0.000 0.459 17 I N 2.417 123.010 120.570 0.039 0.000 2.342 17 I HA 0.151 4.322 4.170 0.000 0.000 0.291 17 I C -0.732 175.397 176.117 0.021 0.000 1.010 17 I CA -0.573 60.770 61.300 0.073 0.000 1.308 17 I CB 0.464 38.486 38.000 0.035 0.000 1.400 17 I HN 0.550 nan 8.210 nan 0.000 0.488 18 H N 5.218 124.304 119.070 0.027 0.000 2.466 18 H HA 0.520 5.076 4.556 0.000 0.000 0.338 18 H C -0.870 174.476 175.328 0.030 0.000 1.091 18 H CA -0.478 55.593 56.048 0.038 0.000 1.207 18 H CB 1.883 31.640 29.762 -0.008 0.000 1.466 18 H HN 0.298 nan 8.280 nan 0.000 0.493 19 V N 3.756 123.747 119.914 0.127 0.000 2.378 19 V HA 0.257 4.377 4.120 0.000 0.000 0.288 19 V C 0.008 176.184 176.094 0.136 0.000 1.016 19 V CA -0.727 61.635 62.300 0.103 0.000 0.840 19 V CB 1.507 33.363 31.823 0.055 0.000 0.994 19 V HN 0.835 nan 8.190 nan 0.000 0.431 20 T N 8.132 122.766 114.554 0.132 0.000 2.733 20 T HA 0.371 4.722 4.350 0.000 0.000 0.294 20 T C -2.523 172.291 174.700 0.190 0.000 0.956 20 T CA -1.135 61.057 62.100 0.154 0.000 0.987 20 T CB 1.384 70.312 68.868 0.101 0.000 0.920 20 T HN 0.396 nan 8.240 nan 0.000 0.470 21 P HA 0.171 nan 4.420 nan 0.000 0.271 21 P C 1.255 178.688 177.300 0.222 0.000 1.218 21 P CA -0.205 63.063 63.100 0.280 0.000 0.780 21 P CB 0.512 32.472 31.700 0.433 0.000 0.901 22 G N 2.460 111.378 108.800 0.197 0.000 2.476 22 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 22 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 22 G C 0.732 175.717 174.900 0.142 0.000 1.164 22 G CA 1.198 46.399 45.100 0.168 0.000 0.768 22 G HN 0.714 nan 8.290 nan 0.000 0.560 23 E N -1.534 118.749 120.200 0.138 0.000 2.550 23 E HA 0.188 4.538 4.350 0.000 0.000 0.206 23 E C 0.665 177.305 176.600 0.066 0.000 0.845 23 E CA -0.130 56.327 56.400 0.096 0.000 1.461 23 E CB 0.250 29.987 29.700 0.063 0.000 1.452 23 E HN 0.201 nan 8.360 nan 0.000 0.780 24 S N 1.918 117.644 115.700 0.044 0.000 2.585 24 S HA 0.148 4.618 4.470 0.000 0.000 0.273 24 S C -0.054 174.427 174.600 -0.197 0.000 1.339 24 S CA -0.515 57.592 58.200 -0.154 0.000 1.028 24 S CB 0.648 63.664 63.200 -0.307 0.000 0.906 24 S HN 0.306 nan 8.310 nan 0.000 0.528 25 Q N -0.002 119.489 119.800 -0.514 0.000 2.345 25 Q HA 0.623 4.963 4.340 0.000 0.000 0.268 25 Q C -1.690 173.542 176.000 -1.280 0.000 1.054 25 Q CA -0.737 54.626 55.803 -0.733 0.000 0.835 25 Q CB 0.875 29.381 28.738 -0.386 0.000 1.339 25 Q HN 0.562 nan 8.270 nan 0.000 0.447 26 F N 1.621 120.629 119.950 -1.570 0.000 2.564 26 F HA 0.360 4.887 4.527 0.000 0.000 0.329 26 F C -2.081 173.078 175.800 -1.068 0.000 1.458 26 F CA -2.214 55.228 58.000 -0.930 0.000 1.117 26 F CB 1.367 40.093 39.000 -0.456 0.000 1.383 26 F HN 0.530 nan 8.300 nan 0.000 0.571 27 P HA -0.167 nan 4.420 nan 0.000 0.221 27 P C 0.379 177.449 177.300 -0.384 0.000 1.145 27 P CA 1.682 64.395 63.100 -0.646 0.000 0.795 27 P CB -0.066 31.303 31.700 -0.550 0.000 0.775 28 Y N -2.492 117.743 120.300 -0.108 0.000 2.681 28 Y HA 0.248 4.799 4.550 0.000 0.000 0.267 28 Y C 1.671 177.402 175.900 -0.281 0.000 1.166 28 Y CA -0.606 57.377 58.100 -0.194 0.000 1.209 28 Y CB -0.556 37.751 38.460 -0.255 0.000 1.161 28 Y HN -0.177 nan 8.280 nan 0.000 0.534 29 I N 0.436 121.029 120.570 0.038 0.000 2.530 29 I HA -0.316 3.854 4.170 0.000 0.000 0.257 29 I C 2.333 178.453 176.117 0.005 0.000 1.179 29 I CA 1.482 62.802 61.300 0.033 0.000 1.440 29 I CB -0.384 37.657 38.000 0.068 0.000 1.087 29 I HN 0.457 nan 8.210 nan 0.000 0.440 30 Y N 1.340 121.682 120.300 0.070 0.000 2.315 30 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 30 Y C 2.368 178.299 175.900 0.052 0.000 1.154 30 Y CA 1.471 59.599 58.100 0.047 0.000 1.229 30 Y CB -1.550 36.940 38.460 0.051 0.000 0.980 30 Y HN 0.294 nan 8.280 nan 0.000 0.540 31 R N 0.572 120.786 120.500 -0.477 0.000 2.285 31 R HA -0.070 4.270 4.340 0.000 0.000 0.213 31 R C 1.038 177.285 176.300 -0.087 0.000 1.068 31 R CA 1.318 57.249 56.100 -0.281 0.000 1.004 31 R CB -0.468 29.607 30.300 -0.375 0.000 0.873 31 R HN 0.286 nan 8.270 nan 0.000 0.467 32 E N 1.087 121.249 120.200 -0.062 0.000 2.427 32 E HA 0.090 4.440 4.350 0.000 0.000 0.196 32 E C 0.991 177.590 176.600 -0.002 0.000 1.028 32 E CA 0.734 57.115 56.400 -0.030 0.000 0.864 32 E CB 0.063 29.742 29.700 -0.034 0.000 0.813 32 E HN 0.495 nan 8.360 nan 0.000 0.514 36 V N 1.327 121.204 119.914 -0.062 0.000 2.427 36 V HA 0.442 4.562 4.120 0.000 0.000 0.286 36 V C 0.313 176.331 176.094 -0.126 0.000 1.034 36 V CA -0.203 62.026 62.300 -0.118 0.000 0.893 36 V CB 1.725 33.487 31.823 -0.102 0.000 0.982 36 V HN 0.089 nan 8.190 nan 0.000 0.452 37 S N 3.470 118.977 115.700 -0.322 0.000 2.648 37 S HA 0.580 5.051 4.470 0.000 0.000 0.305 37 S C -1.177 173.320 174.600 -0.173 0.000 1.094 37 S CA -0.628 57.394 58.200 -0.296 0.000 0.983 37 S CB 2.064 64.965 63.200 -0.498 0.000 1.101 37 S HN 0.833 nan 8.310 nan 0.000 0.514 38 W N 3.173 124.413 121.300 -0.101 0.000 2.532 38 W HA 0.384 5.045 4.660 0.000 0.000 0.321 38 W C -1.176 175.429 176.519 0.143 0.000 1.037 38 W CA -0.468 56.904 57.345 0.045 0.000 1.220 38 W CB 0.895 30.406 29.460 0.084 0.000 1.361 38 W HN 0.645 nan 8.180 nan 0.000 0.468 39 N N 4.617 123.090 118.700 -0.379 0.000 2.469 39 N HA -0.020 4.721 4.740 0.000 0.000 0.253 39 N C 0.623 175.713 175.510 -0.701 0.000 0.970 39 N CA 0.130 52.986 53.050 -0.323 0.000 0.940 39 N CB 1.613 40.058 38.487 -0.070 0.000 1.128 39 N HN 0.546 nan 8.380 nan 0.000 0.503 40 E N 2.540 122.489 120.200 -0.419 0.000 2.047 40 E HA -0.158 4.192 4.350 0.000 0.000 0.191 40 E C 1.667 178.174 176.600 -0.155 0.000 0.987 40 E CA 1.874 58.141 56.400 -0.222 0.000 0.799 40 E CB -0.095 29.650 29.700 0.075 0.000 0.752 40 E HN 0.677 nan 8.360 nan 0.000 0.449 41 S N -1.097 114.532 115.700 -0.119 0.000 2.419 41 S HA -0.176 4.294 4.470 0.000 0.000 0.235 41 S C 1.792 176.326 174.600 -0.110 0.000 1.019 41 S CA 1.609 59.758 58.200 -0.085 0.000 0.982 41 S CB -0.843 62.314 63.200 -0.072 0.000 0.789 41 S HN 0.394 nan 8.310 nan 0.000 0.490 42 T N -1.922 112.526 114.554 -0.177 0.000 3.132 42 T HA 0.378 4.729 4.350 0.000 0.000 0.274 42 T C 0.237 174.810 174.700 -0.212 0.000 1.011 42 T CA -0.689 61.311 62.100 -0.167 0.000 0.899 42 T CB -0.371 68.389 68.868 -0.181 0.000 1.089 42 T HN 0.350 nan 8.240 nan 0.000 0.543 43 R N 1.771 122.074 120.500 -0.328 0.000 3.184 43 R HA -0.144 4.196 4.340 0.000 0.000 0.242 43 R C -0.509 175.456 176.300 -0.558 0.000 0.907 43 R CA 0.886 56.718 56.100 -0.447 0.000 0.618 43 R CB -2.394 27.955 30.300 0.082 0.000 1.016 43 R HN 0.798 nan 8.270 nan 0.000 0.469 44 S N -0.746 114.472 115.700 -0.803 0.000 2.536 44 S HA 0.651 5.121 4.470 0.000 0.000 0.287 44 S C 0.100 174.621 174.600 -0.133 0.000 1.101 44 S CA -1.219 56.837 58.200 -0.240 0.000 0.950 44 S CB 2.277 65.521 63.200 0.073 0.000 1.056 44 S HN 0.235 nan 8.310 nan 0.000 0.481 45 L N 3.588 124.923 121.223 0.187 0.000 2.397 45 L HA 0.551 4.891 4.340 0.000 0.000 0.271 45 L C 0.268 177.136 176.870 -0.004 0.000 1.148 45 L CA -0.198 54.731 54.840 0.148 0.000 0.825 45 L CB 0.187 42.287 42.059 0.069 0.000 1.117 45 L HN 1.011 nan 8.230 nan 0.000 0.456 46 H N -0.395 118.577 119.070 -0.163 0.000 3.016 46 H HA 0.592 5.148 4.556 0.000 0.000 0.362 46 H C -0.656 174.542 175.328 -0.218 0.000 1.233 46 H CA -0.977 54.857 56.048 -0.357 0.000 1.124 46 H CB 1.027 30.253 29.762 -0.894 0.000 1.850 46 H HN 0.494 nan 8.280 nan 0.000 0.549 47 S N 0.938 116.606 115.700 -0.053 0.000 2.645 47 S HA 0.520 4.990 4.470 0.000 0.000 0.266 47 S C -2.430 172.215 174.600 0.076 0.000 1.258 47 S CA -1.173 57.008 58.200 -0.031 0.000 0.990 47 S CB 0.809 63.993 63.200 -0.026 0.000 0.967 47 S HN 0.630 nan 8.310 nan 0.000 0.556 48 P HA 0.190 nan 4.420 nan 0.000 0.273 48 P C -0.544 176.755 177.300 -0.002 0.000 1.250 48 P CA -0.679 62.427 63.100 0.010 0.000 0.793 48 P CB 0.175 31.842 31.700 -0.054 0.000 1.011 49 V N 2.652 122.555 119.914 -0.018 0.000 2.694 49 V HA 0.004 4.124 4.120 0.000 0.000 0.306 49 V C -1.786 174.282 176.094 -0.044 0.000 1.054 49 V CA -0.634 61.650 62.300 -0.027 0.000 1.161 49 V CB -0.749 31.054 31.823 -0.033 0.000 0.916 49 V HN 0.601 nan 8.190 nan 0.000 0.490 50 P HA 0.179 nan 4.420 nan 0.000 0.264 50 P C -0.453 176.821 177.300 -0.043 0.000 1.183 50 P CA 0.252 63.334 63.100 -0.030 0.000 0.763 50 P CB 0.282 31.975 31.700 -0.011 0.000 0.807 51 R N 2.224 122.691 120.500 -0.056 0.000 2.508 51 R HA 0.215 4.556 4.340 0.000 0.000 0.283 51 R C -1.058 175.230 176.300 -0.020 0.000 1.120 51 R CA -0.577 55.475 56.100 -0.081 0.000 0.958 51 R CB 1.293 31.447 30.300 -0.244 0.000 1.215 51 R HN 0.474 nan 8.270 nan 0.000 0.427 52 E N 3.856 124.093 120.200 0.061 0.000 2.121 52 E HA 0.207 4.557 4.350 0.000 0.000 0.255 52 E C -1.154 175.600 176.600 0.257 0.000 0.906 52 E CA -0.723 55.747 56.400 0.116 0.000 0.745 52 E CB 0.706 30.454 29.700 0.080 0.000 1.155 52 E HN 0.257 nan 8.360 nan 0.000 0.424 53 W N 3.443 124.755 121.300 0.020 0.000 2.335 53 W HA 0.209 4.869 4.660 0.000 0.000 0.306 53 W C 0.547 177.085 176.519 0.032 0.000 1.216 53 W CA -1.252 56.090 57.345 -0.004 0.000 1.237 53 W CB 1.323 30.734 29.460 -0.081 0.000 1.243 53 W HN 0.570 nan 8.180 nan 0.000 0.493 54 S N 2.955 118.692 115.700 0.063 0.000 2.624 54 S HA 0.085 4.555 4.470 0.000 0.000 0.263 54 S C 0.836 175.448 174.600 0.021 0.000 1.287 54 S CA -0.190 58.006 58.200 -0.006 0.000 0.990 54 S CB 0.678 63.868 63.200 -0.017 0.000 0.950 54 S HN 0.434 nan 8.310 nan 0.000 0.561 55 Y N 0.881 121.257 120.300 0.126 0.000 2.224 55 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 55 Y C 2.833 178.764 175.900 0.052 0.000 1.146 55 Y CA 1.358 59.540 58.100 0.138 0.000 1.182 55 Y CB -1.258 37.265 38.460 0.105 0.000 0.983 55 Y HN 0.849 nan 8.280 nan 0.000 0.524 56 A N -0.047 122.846 122.820 0.121 0.000 1.883 56 A HA -0.307 4.013 4.320 0.000 0.000 0.217 56 A C 2.124 179.603 177.584 -0.176 0.000 1.186 56 A CA 2.143 54.167 52.037 -0.020 0.000 0.624 56 A CB -0.775 18.198 19.000 -0.045 0.000 0.822 56 A HN 0.549 nan 8.150 nan 0.000 0.444 57 Q N -2.096 117.496 119.800 -0.348 0.000 2.119 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 57 Q C 1.916 177.406 176.000 -0.850 0.000 0.972 57 Q CA 1.434 56.767 55.803 -0.783 0.000 0.847 57 Q CB -0.200 27.708 28.738 -1.383 0.000 0.903 57 Q HN 0.874 nan 8.270 nan 0.000 0.433 58 W N 0.716 121.764 121.300 -0.420 0.000 2.388 58 W HA -0.108 4.552 4.660 0.000 0.000 0.294 58 W C 1.995 178.470 176.519 -0.075 0.000 1.212 58 W CA 0.519 57.769 57.345 -0.159 0.000 1.271 58 W CB -0.127 29.363 29.460 0.051 0.000 1.126 58 W HN 0.162 nan 8.180 nan 0.000 0.535 59 L N 0.442 121.743 121.223 0.130 0.000 2.012 59 L HA -0.324 4.017 4.340 0.000 0.000 0.210 59 L C 2.383 179.175 176.870 -0.129 0.000 1.073 59 L CA 1.872 56.716 54.840 0.006 0.000 0.748 59 L CB -0.548 41.445 42.059 -0.110 0.000 0.891 59 L HN 0.057 nan 8.230 nan 0.000 0.431 60 Q N -0.895 118.774 119.800 -0.218 0.000 2.084 60 Q HA -0.306 4.034 4.340 0.000 0.000 0.202 60 Q C 2.186 178.161 176.000 -0.041 0.000 0.978 60 Q CA 1.934 57.625 55.803 -0.186 0.000 0.844 60 Q CB -0.117 28.486 28.738 -0.225 0.000 0.898 60 Q HN 0.521 nan 8.270 nan 0.000 0.426 61 Q N 0.941 120.677 119.800 -0.105 0.000 2.050 61 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 61 Q C 1.753 177.866 176.000 0.190 0.000 0.980 61 Q CA 1.521 57.328 55.803 0.007 0.000 0.840 61 Q CB -0.168 28.516 28.738 -0.090 0.000 0.898 61 Q HN 0.412 nan 8.270 nan 0.000 0.424 62 I N -0.373 120.366 120.570 0.281 0.000 2.226 62 I HA -0.249 3.921 4.170 0.000 0.000 0.245 62 I C 1.653 177.965 176.117 0.325 0.000 1.100 62 I CA 0.880 62.369 61.300 0.316 0.000 1.374 62 I CB -0.300 37.903 38.000 0.338 0.000 1.057 62 I HN 0.196 nan 8.210 nan 0.000 0.413 63 F N 1.054 121.035 119.950 0.051 0.000 2.095 63 F HA -0.223 4.304 4.527 0.000 0.000 0.298 63 F C 2.625 178.442 175.800 0.027 0.000 1.104 63 F CA 1.239 59.256 58.000 0.029 0.000 1.232 63 F CB -1.211 37.799 39.000 0.016 0.000 0.987 63 F HN 0.019 nan 8.300 nan 0.000 0.475 64 A N -0.268 122.686 122.820 0.223 0.000 1.933 64 A HA -0.058 4.262 4.320 0.000 0.000 0.218 64 A C 2.430 180.073 177.584 0.098 0.000 1.175 64 A CA 1.830 53.943 52.037 0.127 0.000 0.628 64 A CB -1.238 17.818 19.000 0.093 0.000 0.814 64 A HN 0.310 nan 8.150 nan 0.000 0.444 65 A N -0.218 122.671 122.820 0.115 0.000 1.898 65 A HA 0.231 4.551 4.320 0.000 0.000 0.216 65 A C 2.498 180.116 177.584 0.057 0.000 1.181 65 A CA 1.853 53.946 52.037 0.093 0.000 0.620 65 A CB -0.981 18.092 19.000 0.121 0.000 0.819 65 A HN 1.028 nan 8.150 nan 0.000 0.442 66 A N -0.520 122.324 122.820 0.039 0.000 1.933 66 A HA -0.111 4.209 4.320 0.000 0.000 0.218 66 A C 2.482 180.056 177.584 -0.017 0.000 1.175 66 A CA 2.193 54.223 52.037 -0.013 0.000 0.628 66 A CB -0.927 18.023 19.000 -0.082 0.000 0.814 66 A HN 0.653 nan 8.150 nan 0.000 0.444 67 S N -0.475 115.224 115.700 -0.002 0.000 2.368 67 S HA -0.183 4.287 4.470 0.000 0.000 0.225 67 S C 1.829 176.436 174.600 0.012 0.000 1.030 67 S CA 1.545 59.747 58.200 0.003 0.000 0.999 67 S CB -0.417 62.800 63.200 0.028 0.000 0.844 67 S HN 0.541 nan 8.310 nan 0.000 0.459 68 E N 0.981 121.196 120.200 0.025 0.000 2.209 68 E HA -0.090 4.260 4.350 0.000 0.000 0.196 68 E C 1.452 178.062 176.600 0.017 0.000 0.993 68 E CA 0.910 57.325 56.400 0.025 0.000 0.819 68 E CB -0.242 29.480 29.700 0.035 0.000 0.745 68 E HN 0.739 nan 8.360 nan 0.000 0.477 69 Q N -0.798 119.008 119.800 0.011 0.000 2.189 69 Q HA 0.260 4.600 4.340 0.000 0.000 0.221 69 Q C 0.482 176.478 176.000 -0.005 0.000 0.848 69 Q CA 0.294 56.099 55.803 0.005 0.000 1.007 69 Q CB 1.068 29.810 28.738 0.006 0.000 1.116 69 Q HN 0.302 nan 8.270 nan 0.000 0.481 70 G N 0.309 109.105 108.800 -0.007 0.000 2.141 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 70 G C -0.029 174.857 174.900 -0.024 0.000 0.984 70 G CA -0.092 45.001 45.100 -0.012 0.000 0.660 70 G HN 0.235 nan 8.290 nan 0.000 0.525 71 V N 0.916 120.808 119.914 -0.036 0.000 2.407 71 V HA 0.495 4.616 4.120 0.000 0.000 0.291 71 V C 0.337 176.380 176.094 -0.085 0.000 1.018 71 V CA -0.906 61.358 62.300 -0.061 0.000 0.842 71 V CB 1.805 33.583 31.823 -0.074 0.000 0.996 71 V HN 0.309 nan 8.190 nan 0.000 0.426 72 K N 5.849 126.203 120.400 -0.078 0.000 2.250 72 K HA 0.497 4.817 4.320 0.000 0.000 0.280 72 K C -0.700 175.808 176.600 -0.153 0.000 1.098 72 K CA -0.473 55.761 56.287 -0.088 0.000 0.916 72 K CB 0.434 32.914 32.500 -0.033 0.000 1.209 72 K HN 0.615 nan 8.250 nan 0.000 0.461 73 L N 5.066 126.093 121.223 -0.326 0.000 2.380 73 L HA 0.264 4.604 4.340 0.000 0.000 0.273 73 L C -0.002 176.704 176.870 -0.273 0.000 1.138 73 L CA -0.641 53.918 54.840 -0.468 0.000 0.832 73 L CB 1.060 42.526 42.059 -0.988 0.000 1.124 73 L HN 0.398 nan 8.230 nan 0.000 0.454 74 V N 1.746 121.600 119.914 -0.100 0.000 2.876 74 V HA 0.532 4.653 4.120 0.000 0.000 0.312 74 V C -0.345 175.795 176.094 0.075 0.000 1.085 74 V CA -1.047 61.291 62.300 0.064 0.000 0.945 74 V CB 1.905 33.755 31.823 0.044 0.000 1.017 74 V HN 0.544 nan 8.190 nan 0.000 0.428 75 L N 3.331 124.642 121.223 0.147 0.000 2.397 75 L HA 0.750 5.090 4.340 0.000 0.000 0.271 75 L C 1.003 177.927 176.870 0.089 0.000 1.148 75 L CA 0.497 55.412 54.840 0.125 0.000 0.825 75 L CB 0.802 42.982 42.059 0.203 0.000 1.117 75 L HN 1.012 nan 8.230 nan 0.000 0.456 76 G N 1.245 110.087 108.800 0.069 0.000 2.568 76 G HA2 0.524 4.484 3.960 0.000 0.000 0.313 76 G HA3 0.524 4.484 3.960 0.000 0.000 0.313 76 G C -1.969 172.982 174.900 0.086 0.000 1.227 76 G CA -0.926 44.209 45.100 0.059 0.000 0.979 76 G HN 0.467 nan 8.290 nan 0.000 0.486 77 P HA -0.052 nan 4.420 nan 0.000 0.225 77 P C 0.687 178.036 177.300 0.081 0.000 1.148 77 P CA 0.732 63.879 63.100 0.078 0.000 0.779 77 P CB 0.414 32.144 31.700 0.050 0.000 0.780 78 N N -1.020 117.715 118.700 0.059 0.000 2.254 78 N HA 0.017 4.757 4.740 0.000 0.000 0.190 78 N C 0.178 175.708 175.510 0.033 0.000 1.107 78 N CA 0.338 53.415 53.050 0.046 0.000 0.869 78 N CB -0.231 38.270 38.487 0.023 0.000 0.983 78 N HN 0.074 nan 8.380 nan 0.000 0.487 79 T N 1.961 116.531 114.554 0.026 0.000 2.866 79 T HA -0.059 4.291 4.350 0.000 0.000 0.293 79 T C 0.723 175.377 174.700 -0.077 0.000 1.005 79 T CA 0.349 62.409 62.100 -0.067 0.000 1.162 79 T CB 0.798 69.592 68.868 -0.122 0.000 0.968 79 T HN 0.135 nan 8.240 nan 0.000 0.530 80 R N 2.247 122.667 120.500 -0.134 0.000 2.357 80 R HA 0.296 4.636 4.340 0.000 0.000 0.296 80 R C -1.308 174.871 176.300 -0.201 0.000 1.052 80 R CA -0.607 55.456 56.100 -0.062 0.000 0.988 80 R CB 0.606 30.890 30.300 -0.028 0.000 1.025 80 R HN 0.612 nan 8.270 nan 0.000 0.469 81 W N 4.318 125.617 121.300 -0.002 0.000 2.361 81 W HA 0.389 5.050 4.660 0.000 0.000 0.314 81 W C -0.993 175.515 176.519 -0.018 0.000 1.041 81 W CA -0.562 56.777 57.345 -0.011 0.000 1.241 81 W CB 1.800 31.252 29.460 -0.013 0.000 1.279 81 W HN 0.136 nan 8.180 nan 0.000 0.436 82 V N 4.355 124.353 119.914 0.139 0.000 2.378 82 V HA 0.220 4.340 4.120 0.000 0.000 0.288 82 V C 0.294 176.422 176.094 0.057 0.000 1.016 82 V CA -1.099 61.245 62.300 0.074 0.000 0.840 82 V CB 1.305 33.140 31.823 0.020 0.000 0.994 82 V HN 0.681 nan 8.190 nan 0.000 0.431 83 N N 3.586 122.315 118.700 0.048 0.000 2.754 83 N HA -0.163 4.577 4.740 0.000 0.000 0.248 83 N C -0.790 174.723 175.510 0.005 0.000 1.093 83 N CA 0.801 53.862 53.050 0.018 0.000 0.699 83 N CB -0.589 37.898 38.487 -0.001 0.000 1.016 83 N HN 0.479 nan 8.380 nan 0.000 0.552 84 V N 1.332 121.273 119.914 0.046 0.000 2.376 84 V HA 0.466 4.586 4.120 0.000 0.000 0.287 84 V C -1.766 174.323 176.094 -0.009 0.000 1.015 84 V CA -1.345 60.974 62.300 0.032 0.000 0.834 84 V CB 1.579 33.520 31.823 0.196 0.000 1.001 84 V HN 0.108 nan 8.190 nan 0.000 0.428 85 P HA 0.148 nan 4.420 nan 0.000 0.267 85 P C 0.767 178.021 177.300 -0.076 0.000 1.200 85 P CA -0.018 63.059 63.100 -0.038 0.000 0.772 85 P CB 0.627 32.315 31.700 -0.021 0.000 0.855 86 N N 2.074 120.724 118.700 -0.082 0.000 2.061 86 N HA -0.197 4.543 4.740 0.000 0.000 0.193 86 N C 1.532 176.970 175.510 -0.121 0.000 1.030 86 N CA 1.450 54.428 53.050 -0.121 0.000 0.856 86 N CB -0.412 38.020 38.487 -0.091 0.000 1.023 86 N HN 0.607 nan 8.380 nan 0.000 0.424 87 E N 0.686 120.841 120.200 -0.075 0.000 2.085 87 E HA -0.193 4.157 4.350 0.000 0.000 0.194 87 E C 1.995 178.558 176.600 -0.063 0.000 0.994 87 E CA 0.924 57.288 56.400 -0.060 0.000 0.801 87 E CB -0.750 28.931 29.700 -0.032 0.000 0.743 87 E HN 0.291 nan 8.360 nan 0.000 0.453 88 L N 1.535 122.725 121.223 -0.056 0.000 2.072 88 L HA -0.025 4.315 4.340 0.000 0.000 0.205 88 L C 2.895 179.710 176.870 -0.092 0.000 1.079 88 L CA 1.804 56.624 54.840 -0.034 0.000 0.752 88 L CB -0.631 41.427 42.059 -0.002 0.000 0.906 88 L HN 0.070 nan 8.230 nan 0.000 0.436 89 R N -0.323 120.047 120.500 -0.216 0.000 2.096 89 R HA -0.213 4.127 4.340 0.000 0.000 0.240 89 R C 2.159 178.207 176.300 -0.420 0.000 1.139 89 R CA 1.702 57.483 56.100 -0.531 0.000 0.952 89 R CB -0.500 29.301 30.300 -0.832 0.000 0.854 89 R HN 0.471 nan 8.270 nan 0.000 0.436 90 A N 0.986 123.648 122.820 -0.264 0.000 1.873 90 A HA -0.280 4.040 4.320 0.000 0.000 0.218 90 A C 2.103 179.657 177.584 -0.050 0.000 1.193 90 A CA 1.915 53.865 52.037 -0.144 0.000 0.629 90 A CB -0.824 18.118 19.000 -0.097 0.000 0.826 90 A HN 0.672 nan 8.150 nan 0.000 0.447 91 E N -0.315 119.860 120.200 -0.043 0.000 2.077 91 E HA -0.171 4.179 4.350 0.000 0.000 0.193 91 E C 1.985 178.607 176.600 0.036 0.000 0.989 91 E CA 1.202 57.599 56.400 -0.005 0.000 0.800 91 E CB -0.210 29.482 29.700 -0.013 0.000 0.746 91 E HN 0.645 nan 8.360 nan 0.000 0.452 92 L N 0.231 121.479 121.223 0.042 0.000 2.056 92 L HA -0.144 4.196 4.340 0.000 0.000 0.207 92 L C 2.658 179.613 176.870 0.142 0.000 1.078 92 L CA 1.471 56.379 54.840 0.114 0.000 0.749 92 L CB -0.588 41.629 42.059 0.263 0.000 0.901 92 L HN 0.201 nan 8.230 nan 0.000 0.433 93 T N -2.068 112.561 114.554 0.124 0.000 2.720 93 T HA -0.242 4.108 4.350 0.000 0.000 0.268 93 T C 1.920 176.666 174.700 0.077 0.000 1.037 93 T CA 1.243 63.428 62.100 0.141 0.000 1.144 93 T CB -0.371 68.523 68.868 0.044 0.000 0.864 93 T HN 0.342 nan 8.240 nan 0.000 0.444 94 H N 1.059 120.123 119.070 -0.011 0.000 2.387 94 H HA 0.053 4.609 4.556 0.000 0.000 0.299 94 H C 2.392 177.696 175.328 -0.039 0.000 1.090 94 H CA 1.546 57.580 56.048 -0.022 0.000 1.332 94 H CB -0.320 29.423 29.762 -0.032 0.000 1.386 94 H HN 0.373 nan 8.280 nan 0.000 0.516 95 A N 0.828 123.711 122.820 0.105 0.000 1.902 95 A HA -0.067 4.253 4.320 0.000 0.000 0.217 95 A C 2.703 180.218 177.584 -0.115 0.000 1.181 95 A CA 1.699 53.729 52.037 -0.013 0.000 0.623 95 A CB -0.975 17.982 19.000 -0.072 0.000 0.818 95 A HN 0.491 nan 8.150 nan 0.000 0.443 96 A N -0.619 122.107 122.820 -0.157 0.000 2.019 96 A HA 0.211 4.531 4.320 0.000 0.000 0.219 96 A C 2.304 179.865 177.584 -0.037 0.000 1.164 96 A CA 2.011 53.894 52.037 -0.256 0.000 0.644 96 A CB -0.599 18.324 19.000 -0.128 0.000 0.805 96 A HN 0.957 nan 8.150 nan 0.000 0.449 97 A N -0.423 122.381 122.820 -0.027 0.000 1.924 97 A HA 0.604 4.925 4.320 0.000 0.000 0.211 97 A C 1.686 179.257 177.584 -0.021 0.000 1.198 97 A CA 0.889 52.913 52.037 -0.022 0.000 0.657 97 A CB -1.005 17.943 19.000 -0.086 0.000 0.852 97 A HN 1.007 nan 8.150 nan 0.000 0.454 98 A N 0.000 122.810 122.820 -0.017 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.050 52.037 0.022 0.000 0.836 98 A CB 0.000 19.061 19.000 0.101 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486