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 2bwe_1_U DATA FIRST_RESID 3 DATA SEQUENCE LNIHIKSGQD KWEVNVAPES TVLQFKEAIN KANGIPVANQ RLIYSGKILK DATA SEQUENCE DDQTVESYHI QDGHSVHLVK SQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 176.825 176.870 -0.075 0.000 0.000 3 L CA 0.000 54.785 54.840 -0.091 0.000 0.000 3 L CB 0.000 41.966 42.059 -0.155 0.000 0.000 4 N N 2.423 121.091 118.700 -0.052 0.000 2.519 4 N HA 0.633 5.372 4.740 -0.002 0.000 0.286 4 N C -1.726 173.780 175.510 -0.005 0.000 1.079 4 N CA -0.222 52.810 53.050 -0.029 0.000 0.878 4 N CB 1.692 40.168 38.487 -0.018 0.000 1.375 4 N HN 0.509 nan 8.380 nan 0.000 0.514 5 I N 2.078 122.653 120.570 0.007 0.000 2.530 5 I HA 0.307 4.476 4.170 -0.002 0.000 0.297 5 I C -0.141 176.038 176.117 0.103 0.000 1.011 5 I CA -0.835 60.520 61.300 0.091 0.000 1.107 5 I CB 1.493 39.535 38.000 0.069 0.000 1.285 5 I HN 0.384 nan 8.210 nan 0.000 0.436 6 H N 4.893 124.047 119.070 0.141 0.000 2.582 6 H HA 0.461 5.016 4.556 -0.002 0.000 0.345 6 H C -0.487 174.931 175.328 0.150 0.000 1.104 6 H CA -0.029 56.093 56.048 0.124 0.000 1.390 6 H CB 0.864 30.669 29.762 0.073 0.000 1.461 6 H HN 0.230 nan 8.280 nan 0.000 0.551 7 I N 2.422 123.149 120.570 0.262 0.000 2.474 7 I HA 0.355 4.523 4.170 -0.002 0.000 0.294 7 I C -0.191 176.033 176.117 0.178 0.000 1.005 7 I CA -0.778 60.671 61.300 0.248 0.000 1.113 7 I CB 1.595 39.795 38.000 0.333 0.000 1.289 7 I HN 0.514 nan 8.210 nan 0.000 0.436 8 K N 3.296 123.728 120.400 0.054 0.000 2.443 8 K HA 0.698 5.017 4.320 -0.002 0.000 0.252 8 K C -0.824 175.836 176.600 0.100 0.000 0.933 8 K CA -0.434 55.825 56.287 -0.046 0.000 0.792 8 K CB 2.690 34.990 32.500 -0.334 0.000 1.185 8 K HN 0.569 nan 8.250 nan 0.000 0.425 9 S N -0.144 115.628 115.700 0.120 0.000 2.704 9 S HA 0.597 5.066 4.470 -0.002 0.000 0.296 9 S C 0.665 175.302 174.600 0.062 0.000 1.138 9 S CA -0.132 58.165 58.200 0.162 0.000 0.875 9 S CB 1.580 64.968 63.200 0.313 0.000 1.151 9 S HN 0.910 nan 8.310 nan 0.000 0.500 10 G N 1.145 109.988 108.800 0.073 0.000 3.087 10 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.316 10 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.316 10 G C 0.714 175.612 174.900 -0.002 0.000 0.941 10 G CA 1.900 47.021 45.100 0.035 0.000 0.798 10 G HN 1.274 nan 8.290 nan 0.000 1.045 11 Q N -0.227 119.550 119.800 -0.039 0.000 2.155 11 Q HA 0.501 4.840 4.340 -0.002 0.000 0.273 11 Q C 0.223 176.130 176.000 -0.155 0.000 0.857 11 Q CA 0.617 56.377 55.803 -0.073 0.000 1.116 11 Q CB 0.232 28.938 28.738 -0.053 0.000 1.209 11 Q HN 0.661 nan 8.270 nan 0.000 0.460 12 D N 0.306 120.563 120.400 -0.239 0.000 2.217 12 D HA 0.668 5.306 4.640 -0.002 0.000 0.248 12 D C -0.659 175.268 176.300 -0.622 0.000 1.008 12 D CA -0.283 53.396 54.000 -0.535 0.000 0.914 12 D CB 1.856 42.160 40.800 -0.827 0.000 1.182 12 D HN 0.200 nan 8.370 nan 0.000 0.451 13 K N 0.273 120.202 120.400 -0.785 0.000 2.443 13 K HA 0.591 4.910 4.320 -0.002 0.000 0.251 13 K C -1.112 175.042 176.600 -0.743 0.000 0.972 13 K CA -0.717 55.248 56.287 -0.536 0.000 0.833 13 K CB 2.454 34.836 32.500 -0.197 0.000 1.317 13 K HN 0.307 nan 8.250 nan 0.000 0.441 14 W N 0.844 122.150 121.300 0.010 0.000 3.425 14 W HA 0.274 4.933 4.660 -0.001 0.000 0.318 14 W C -0.593 175.909 176.519 -0.027 0.000 1.201 14 W CA -0.584 56.755 57.345 -0.009 0.000 1.212 14 W CB 1.918 31.370 29.460 -0.013 0.000 1.355 14 W HN 0.484 nan 8.180 nan 0.000 0.515 15 E N 1.446 121.734 120.200 0.147 0.000 2.231 15 E HA 0.494 4.843 4.350 -0.002 0.000 0.277 15 E C -0.924 175.723 176.600 0.079 0.000 0.999 15 E CA -0.384 56.027 56.400 0.019 0.000 0.827 15 E CB 2.044 31.703 29.700 -0.067 0.000 1.101 15 E HN 0.285 nan 8.360 nan 0.000 0.393 16 V N 2.694 122.658 119.914 0.083 0.000 2.925 16 V HA 0.601 4.719 4.120 -0.002 0.000 0.311 16 V C -1.297 174.842 176.094 0.074 0.000 1.104 16 V CA -0.938 61.425 62.300 0.104 0.000 0.954 16 V CB 2.263 34.186 31.823 0.168 0.000 1.022 16 V HN 0.602 nan 8.190 nan 0.000 0.427 17 N N 2.484 121.214 118.700 0.050 0.000 2.479 17 N HA 0.769 5.507 4.740 -0.002 0.000 0.285 17 N C -0.912 174.607 175.510 0.016 0.000 1.075 17 N CA -0.063 52.997 53.050 0.017 0.000 0.967 17 N CB 1.578 40.069 38.487 0.007 0.000 1.137 17 N HN 0.789 nan 8.380 nan 0.000 0.472 18 V N 0.402 120.290 119.914 -0.043 0.000 2.851 18 V HA 0.634 4.752 4.120 -0.002 0.000 0.307 18 V C -0.153 175.888 176.094 -0.088 0.000 1.129 18 V CA -1.431 60.824 62.300 -0.076 0.000 0.932 18 V CB 1.480 33.169 31.823 -0.222 0.000 1.024 18 V HN 0.719 nan 8.190 nan 0.000 0.426 19 A N 4.602 127.384 122.820 -0.062 0.000 2.440 19 A HA 0.631 4.949 4.320 -0.002 0.000 0.251 19 A C -1.314 176.218 177.584 -0.085 0.000 1.089 19 A CA -1.094 50.907 52.037 -0.060 0.000 0.779 19 A CB 0.216 19.194 19.000 -0.037 0.000 1.022 19 A HN 0.728 nan 8.150 nan 0.000 0.492 20 P HA -0.215 nan 4.420 nan 0.000 0.218 20 P C 0.879 178.126 177.300 -0.089 0.000 1.154 20 P CA 1.854 64.895 63.100 -0.099 0.000 0.872 20 P CB 0.224 31.880 31.700 -0.073 0.000 0.790 21 E N -1.045 119.118 120.200 -0.063 0.000 2.437 21 E HA 0.129 4.478 4.350 -0.002 0.000 0.195 21 E C -0.118 176.462 176.600 -0.033 0.000 1.029 21 E CA -0.151 56.219 56.400 -0.050 0.000 0.948 21 E CB -0.580 29.096 29.700 -0.040 0.000 1.082 21 E HN -0.039 nan 8.360 nan 0.000 0.456 22 S N 1.606 117.285 115.700 -0.034 0.000 2.572 22 S HA 0.161 4.630 4.470 -0.002 0.000 0.279 22 S C 0.504 175.113 174.600 0.015 0.000 1.341 22 S CA 0.209 58.406 58.200 -0.006 0.000 1.043 22 S CB 0.760 63.960 63.200 0.000 0.000 0.887 22 S HN 0.586 nan 8.310 nan 0.000 0.516 23 T N -0.030 114.547 114.554 0.038 0.000 2.701 23 T HA 0.157 4.506 4.350 -0.002 0.000 0.303 23 T C 1.360 176.134 174.700 0.123 0.000 1.030 23 T CA -0.662 61.475 62.100 0.063 0.000 1.010 23 T CB 0.251 69.150 68.868 0.051 0.000 1.007 23 T HN 0.215 nan 8.240 nan 0.000 0.532 24 V N 1.257 121.263 119.914 0.154 0.000 2.667 24 V HA -0.020 4.098 4.120 -0.002 0.000 0.252 24 V C 2.440 178.620 176.094 0.143 0.000 1.065 24 V CA 1.193 63.624 62.300 0.218 0.000 1.083 24 V CB -0.878 31.068 31.823 0.205 0.000 0.692 24 V HN 0.798 nan 8.190 nan 0.000 0.468 25 L N -0.194 121.081 121.223 0.086 0.000 2.046 25 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 25 L C 2.388 179.283 176.870 0.043 0.000 1.077 25 L CA 1.943 56.808 54.840 0.041 0.000 0.747 25 L CB -0.561 41.515 42.059 0.028 0.000 0.896 25 L HN 0.266 nan 8.230 nan 0.000 0.432 26 Q N -1.504 118.339 119.800 0.072 0.000 2.050 26 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 26 Q C 2.049 178.129 176.000 0.133 0.000 0.980 26 Q CA 2.122 57.971 55.803 0.077 0.000 0.840 26 Q CB -0.554 28.227 28.738 0.072 0.000 0.898 26 Q HN 0.523 nan 8.270 nan 0.000 0.424 27 F N 1.253 121.193 119.950 -0.016 0.000 2.161 27 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 27 F C 1.532 177.314 175.800 -0.031 0.000 1.089 27 F CA 1.523 59.510 58.000 -0.021 0.000 1.282 27 F CB -0.163 38.826 39.000 -0.017 0.000 1.010 27 F HN -0.028 nan 8.300 nan 0.000 0.485 28 K N 0.185 120.508 120.400 -0.128 0.000 1.984 28 K HA -0.184 4.134 4.320 -0.002 0.000 0.209 28 K C 1.993 178.498 176.600 -0.159 0.000 1.046 28 K CA 1.838 57.984 56.287 -0.235 0.000 0.934 28 K CB -0.365 32.043 32.500 -0.153 0.000 0.717 28 K HN 0.266 nan 8.250 nan 0.000 0.438 29 E N 0.518 120.672 120.200 -0.076 0.000 2.114 29 E HA -0.271 4.077 4.350 -0.002 0.000 0.199 29 E C 1.975 178.541 176.600 -0.057 0.000 1.008 29 E CA 1.512 57.877 56.400 -0.058 0.000 0.810 29 E CB -0.189 29.497 29.700 -0.023 0.000 0.739 29 E HN 0.367 nan 8.360 nan 0.000 0.456 30 A N 0.863 123.671 122.820 -0.019 0.000 1.877 30 A HA -0.202 4.116 4.320 -0.002 0.000 0.216 30 A C 2.179 179.738 177.584 -0.042 0.000 1.186 30 A CA 1.325 53.369 52.037 0.012 0.000 0.620 30 A CB -0.641 18.429 19.000 0.117 0.000 0.822 30 A HN 0.163 nan 8.150 nan 0.000 0.443 31 I N 0.184 120.679 120.570 -0.125 0.000 2.076 31 I HA -0.346 3.823 4.170 -0.002 0.000 0.237 31 I C 2.612 178.588 176.117 -0.236 0.000 1.059 31 I CA 1.746 62.920 61.300 -0.211 0.000 1.317 31 I CB -0.628 37.166 38.000 -0.342 0.000 1.037 31 I HN 0.553 nan 8.210 nan 0.000 0.398 32 N N 1.823 120.391 118.700 -0.220 0.000 2.049 32 N HA -0.326 4.413 4.740 -0.002 0.000 0.198 32 N C 1.858 177.275 175.510 -0.155 0.000 1.030 32 N CA 2.133 55.066 53.050 -0.196 0.000 0.870 32 N CB -0.285 38.115 38.487 -0.145 0.000 1.045 32 N HN 0.308 nan 8.380 nan 0.000 0.434 33 K N 0.001 120.337 120.400 -0.108 0.000 2.362 33 K HA -0.077 4.242 4.320 -0.002 0.000 0.202 33 K C 0.557 177.114 176.600 -0.073 0.000 1.045 33 K CA 1.274 57.517 56.287 -0.073 0.000 0.936 33 K CB -0.081 32.392 32.500 -0.044 0.000 0.747 33 K HN 0.363 nan 8.250 nan 0.000 0.467 34 A N 0.889 123.644 122.820 -0.108 0.000 2.594 34 A HA 0.130 4.449 4.320 -0.002 0.000 0.292 34 A C 0.168 177.638 177.584 -0.191 0.000 1.026 34 A CA -0.402 51.582 52.037 -0.089 0.000 0.983 34 A CB 0.126 19.109 19.000 -0.029 0.000 1.233 34 A HN 0.480 nan 8.150 nan 0.000 0.519 35 N N -2.182 116.333 118.700 -0.307 0.000 1.842 35 N HA 0.142 4.880 4.740 -0.002 0.000 0.226 35 N C 0.914 176.196 175.510 -0.381 0.000 1.431 35 N CA 1.455 54.178 53.050 -0.545 0.000 0.722 35 N CB -0.165 37.454 38.487 -1.447 0.000 1.040 35 N HN 1.041 nan 8.380 nan 0.000 0.534 36 G N 2.106 110.757 108.800 -0.248 0.000 4.677 36 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 36 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 36 G C -0.047 174.750 174.900 -0.171 0.000 1.506 36 G CA -0.060 44.942 45.100 -0.164 0.000 1.016 36 G HN 0.338 nan 8.290 nan 0.000 0.653 37 I N 5.040 125.483 120.570 -0.212 0.000 3.298 37 I HA 0.039 4.208 4.170 -0.002 0.000 0.327 37 I C -1.356 174.668 176.117 -0.156 0.000 1.247 37 I CA -0.173 61.021 61.300 -0.176 0.000 1.416 37 I CB -0.205 37.665 38.000 -0.218 0.000 1.360 37 I HN 0.199 nan 8.210 nan 0.000 0.507 38 P HA 0.007 nan 4.420 nan 0.000 0.268 38 P C 1.231 178.474 177.300 -0.094 0.000 1.205 38 P CA -0.219 62.827 63.100 -0.091 0.000 0.771 38 P CB 1.060 32.722 31.700 -0.064 0.000 0.858 39 V N 3.457 123.317 119.914 -0.090 0.000 2.236 39 V HA -0.353 3.766 4.120 -0.002 0.000 0.255 39 V C 2.514 178.566 176.094 -0.069 0.000 1.068 39 V CA 3.249 65.498 62.300 -0.085 0.000 1.044 39 V CB -1.926 29.859 31.823 -0.065 0.000 0.653 39 V HN 0.733 nan 8.190 nan 0.000 0.448 40 A N -1.090 121.699 122.820 -0.052 0.000 2.248 40 A HA -0.140 4.179 4.320 -0.002 0.000 0.210 40 A C 1.913 179.475 177.584 -0.038 0.000 1.174 40 A CA 1.589 53.602 52.037 -0.039 0.000 0.750 40 A CB -0.684 18.298 19.000 -0.029 0.000 0.780 40 A HN 0.737 nan 8.150 nan 0.000 0.478 41 N N -1.143 117.527 118.700 -0.049 0.000 2.348 41 N HA 0.022 4.761 4.740 -0.002 0.000 0.183 41 N C -0.141 175.339 175.510 -0.051 0.000 1.094 41 N CA -0.062 52.962 53.050 -0.045 0.000 0.885 41 N CB 0.294 38.751 38.487 -0.049 0.000 1.065 41 N HN 0.560 nan 8.380 nan 0.000 0.472 42 Q N 1.800 121.557 119.800 -0.072 0.000 2.324 42 Q HA 0.113 4.452 4.340 -0.002 0.000 0.257 42 Q C -0.286 175.675 176.000 -0.065 0.000 1.080 42 Q CA 0.220 55.972 55.803 -0.086 0.000 0.907 42 Q CB 0.898 29.554 28.738 -0.137 0.000 1.274 42 Q HN 0.124 nan 8.270 nan 0.000 0.434 43 R N 4.670 125.146 120.500 -0.039 0.000 2.215 43 R HA 0.309 4.648 4.340 -0.002 0.000 0.336 43 R C -1.179 175.112 176.300 -0.014 0.000 0.996 43 R CA -0.394 55.691 56.100 -0.024 0.000 0.847 43 R CB 0.393 30.689 30.300 -0.008 0.000 1.127 43 R HN 0.564 nan 8.270 nan 0.000 0.465 44 L N 6.705 127.911 121.223 -0.029 0.000 2.264 44 L HA 0.445 4.783 4.340 -0.002 0.000 0.289 44 L C -0.195 176.688 176.870 0.022 0.000 1.044 44 L CA -0.660 54.175 54.840 -0.009 0.000 0.807 44 L CB 1.429 43.453 42.059 -0.058 0.000 1.192 44 L HN 0.598 nan 8.230 nan 0.000 0.425 45 I N 3.853 124.478 120.570 0.091 0.000 2.382 45 I HA 0.316 4.484 4.170 -0.002 0.000 0.286 45 I C -1.039 175.196 176.117 0.197 0.000 1.002 45 I CA -0.512 60.842 61.300 0.091 0.000 1.135 45 I CB 1.587 39.614 38.000 0.045 0.000 1.288 45 I HN 0.421 nan 8.210 nan 0.000 0.448 46 Y N 4.747 125.053 120.300 0.009 0.000 2.462 46 Y HA 0.320 4.870 4.550 -0.000 0.000 0.346 46 Y C 0.809 176.739 175.900 0.050 0.000 0.976 46 Y CA -0.714 57.423 58.100 0.063 0.000 1.044 46 Y CB 1.962 40.459 38.460 0.062 0.000 1.230 46 Y HN 0.580 nan 8.280 nan 0.000 0.455 47 S N 4.005 119.470 115.700 -0.392 0.000 3.477 47 S HA -0.195 4.274 4.470 -0.002 0.000 0.371 47 S C 1.000 175.567 174.600 -0.055 0.000 0.965 47 S CA 1.575 59.624 58.200 -0.252 0.000 1.239 47 S CB -1.683 61.406 63.200 -0.186 0.000 0.918 47 S HN 2.007 nan 8.310 nan 0.000 0.498 48 G N -0.398 108.367 108.800 -0.059 0.000 2.168 48 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 48 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 48 G C -0.178 174.731 174.900 0.014 0.000 0.977 48 G CA 0.973 46.059 45.100 -0.024 0.000 0.659 48 G HN 0.690 nan 8.290 nan 0.000 0.533 49 K N -0.601 119.820 120.400 0.035 0.000 2.318 49 K HA 0.714 5.033 4.320 -0.002 0.000 0.249 49 K C -0.180 176.428 176.600 0.013 0.000 0.942 49 K CA -1.004 55.316 56.287 0.056 0.000 0.808 49 K CB 2.482 35.061 32.500 0.132 0.000 1.189 49 K HN 0.141 nan 8.250 nan 0.000 0.428 50 I N 3.650 124.227 120.570 0.013 0.000 2.352 50 I HA 0.122 4.291 4.170 -0.002 0.000 0.290 50 I C -0.655 175.420 176.117 -0.069 0.000 1.036 50 I CA -0.543 60.748 61.300 -0.015 0.000 1.336 50 I CB 0.429 38.434 38.000 0.009 0.000 1.407 50 I HN 0.390 nan 8.210 nan 0.000 0.497 51 L N 8.476 129.591 121.223 -0.181 0.000 2.433 51 L HA 0.195 4.533 4.340 -0.002 0.000 0.275 51 L C 0.202 177.048 176.870 -0.040 0.000 1.128 51 L CA -0.092 54.537 54.840 -0.351 0.000 0.875 51 L CB -0.034 41.801 42.059 -0.372 0.000 1.171 51 L HN 0.561 nan 8.230 nan 0.000 0.463 52 K N 2.046 122.527 120.400 0.135 0.000 2.118 52 K HA 0.108 4.427 4.320 -0.002 0.000 0.264 52 K C 0.301 176.984 176.600 0.137 0.000 1.000 52 K CA -0.799 55.569 56.287 0.136 0.000 0.929 52 K CB 1.333 33.926 32.500 0.156 0.000 1.021 52 K HN 0.395 nan 8.250 nan 0.000 0.463 53 D N 1.297 121.747 120.400 0.083 0.000 2.117 53 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 53 D C 0.670 177.014 176.300 0.074 0.000 0.987 53 D CA 1.409 55.450 54.000 0.067 0.000 0.829 53 D CB 0.048 40.870 40.800 0.037 0.000 0.961 53 D HN 0.590 nan 8.370 nan 0.000 0.460 54 D N 0.218 120.657 120.400 0.066 0.000 2.561 54 D HA -0.008 4.631 4.640 -0.002 0.000 0.232 54 D C 0.018 176.345 176.300 0.044 0.000 1.198 54 D CA -0.092 53.936 54.000 0.047 0.000 0.826 54 D CB 0.104 40.922 40.800 0.030 0.000 0.992 54 D HN 0.047 nan 8.370 nan 0.000 0.490 55 Q N 0.671 120.519 119.800 0.078 0.000 2.345 55 Q HA 0.291 4.629 4.340 -0.002 0.000 0.268 55 Q C -0.001 176.029 176.000 0.051 0.000 1.054 55 Q CA -0.464 55.365 55.803 0.043 0.000 0.835 55 Q CB 2.229 31.005 28.738 0.064 0.000 1.339 55 Q HN 0.235 nan 8.270 nan 0.000 0.447 56 T N -2.204 112.328 114.554 -0.037 0.000 2.901 56 T HA 0.162 4.511 4.350 -0.002 0.000 0.301 56 T C 1.479 176.170 174.700 -0.016 0.000 1.012 56 T CA -0.576 61.502 62.100 -0.036 0.000 1.135 56 T CB 0.613 69.436 68.868 -0.075 0.000 0.936 56 T HN 0.296 nan 8.240 nan 0.000 0.539 57 V N 2.764 122.679 119.914 0.002 0.000 2.453 57 V HA -0.214 3.904 4.120 -0.002 0.000 0.252 57 V C 2.694 178.746 176.094 -0.070 0.000 1.068 57 V CA 2.447 64.734 62.300 -0.021 0.000 1.070 57 V CB -1.020 30.664 31.823 -0.232 0.000 0.664 57 V HN 1.099 nan 8.190 nan 0.000 0.461 58 E N 0.620 120.747 120.200 -0.122 0.000 2.371 58 E HA -0.123 4.225 4.350 -0.002 0.000 0.194 58 E C 2.044 178.487 176.600 -0.262 0.000 1.012 58 E CA 0.940 57.249 56.400 -0.151 0.000 0.860 58 E CB -0.331 29.303 29.700 -0.111 0.000 0.811 58 E HN 0.636 nan 8.360 nan 0.000 0.502 59 S N 0.099 115.603 115.700 -0.327 0.000 2.419 59 S HA -0.197 4.271 4.470 -0.002 0.000 0.233 59 S C 1.277 175.386 174.600 -0.818 0.000 1.016 59 S CA 0.691 58.564 58.200 -0.547 0.000 0.974 59 S CB -0.618 62.261 63.200 -0.535 0.000 0.786 59 S HN 0.467 nan 8.310 nan 0.000 0.492 60 Y N 1.026 121.123 120.300 -0.339 0.000 2.490 60 Y HA 0.276 4.825 4.550 -0.003 0.000 0.281 60 Y C 0.683 176.509 175.900 -0.122 0.000 1.174 60 Y CA 0.067 58.048 58.100 -0.198 0.000 1.295 60 Y CB -0.759 37.666 38.460 -0.057 0.000 1.062 60 Y HN 0.474 nan 8.280 nan 0.000 0.522 61 H N -2.290 116.815 119.070 0.059 0.000 2.992 61 H HA -0.183 4.371 4.556 -0.002 0.000 0.266 61 H C 0.002 175.296 175.328 -0.056 0.000 1.200 61 H CA 0.403 56.464 56.048 0.021 0.000 1.135 61 H CB -2.331 27.480 29.762 0.083 0.000 1.282 61 H HN 0.223 nan 8.280 nan 0.000 0.351 62 I N 2.765 123.225 120.570 -0.184 0.000 2.907 62 I HA -0.128 4.041 4.170 -0.002 0.000 0.285 62 I C 1.002 176.910 176.117 -0.347 0.000 1.189 62 I CA 0.735 61.734 61.300 -0.502 0.000 1.376 62 I CB 0.117 37.725 38.000 -0.653 0.000 1.420 62 I HN 0.246 nan 8.210 nan 0.000 0.544 63 Q N 4.608 124.100 119.800 -0.514 0.000 2.368 63 Q HA 0.129 4.468 4.340 -0.002 0.000 0.237 63 Q C -0.207 175.585 176.000 -0.346 0.000 0.987 63 Q CA -0.620 54.880 55.803 -0.506 0.000 0.896 63 Q CB 0.731 29.034 28.738 -0.725 0.000 1.241 63 Q HN 0.421 nan 8.270 nan 0.000 0.485 64 D N -0.293 120.020 120.400 -0.144 0.000 2.488 64 D HA 0.117 4.756 4.640 -0.002 0.000 0.238 64 D C 0.930 177.310 176.300 0.133 0.000 1.138 64 D CA 1.770 55.762 54.000 -0.012 0.000 0.873 64 D CB 0.306 41.108 40.800 0.003 0.000 1.183 64 D HN 0.741 nan 8.370 nan 0.000 0.458 65 G N 2.630 111.553 108.800 0.205 0.000 2.159 65 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.256 65 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.256 65 G C 0.373 175.523 174.900 0.416 0.000 0.977 65 G CA 0.329 45.629 45.100 0.334 0.000 0.652 65 G HN 0.739 nan 8.290 nan 0.000 0.531 66 H N 0.313 119.502 119.070 0.200 0.000 2.505 66 H HA 0.490 5.045 4.556 -0.001 0.000 0.351 66 H C -0.059 175.427 175.328 0.264 0.000 1.151 66 H CA -0.039 56.143 56.048 0.224 0.000 1.339 66 H CB 1.239 31.194 29.762 0.322 0.000 1.483 66 H HN 0.195 nan 8.280 nan 0.000 0.558 67 S N 1.848 117.737 115.700 0.314 0.000 2.475 67 S HA 0.191 4.659 4.470 -0.002 0.000 0.281 67 S C -0.128 174.716 174.600 0.405 0.000 1.198 67 S CA -0.760 57.592 58.200 0.254 0.000 1.063 67 S CB 0.894 64.118 63.200 0.040 0.000 0.972 67 S HN 0.244 nan 8.310 nan 0.000 0.486 68 V N 4.488 124.618 119.914 0.359 0.000 2.398 68 V HA 0.305 4.424 4.120 -0.002 0.000 0.286 68 V C -0.397 175.844 176.094 0.245 0.000 1.026 68 V CA -0.774 61.776 62.300 0.417 0.000 0.868 68 V CB 0.949 33.010 31.823 0.398 0.000 0.982 68 V HN 0.795 nan 8.190 nan 0.000 0.443 69 H N 3.823 123.003 119.070 0.183 0.000 2.511 69 H HA 0.568 5.122 4.556 -0.002 0.000 0.346 69 H C -0.349 175.034 175.328 0.091 0.000 1.128 69 H CA -0.487 55.637 56.048 0.126 0.000 1.342 69 H CB 1.245 31.059 29.762 0.087 0.000 1.470 69 H HN 0.450 nan 8.280 nan 0.000 0.546 70 L N 3.807 125.141 121.223 0.185 0.000 2.316 70 L HA 0.385 4.723 4.340 -0.002 0.000 0.280 70 L C -1.376 175.560 176.870 0.110 0.000 1.006 70 L CA -0.634 54.270 54.840 0.106 0.000 0.836 70 L CB 0.834 42.935 42.059 0.070 0.000 1.221 70 L HN 0.400 nan 8.230 nan 0.000 0.418 71 V N 5.788 125.745 119.914 0.072 0.000 2.350 71 V HA 0.408 4.527 4.120 -0.002 0.000 0.276 71 V C 0.172 176.281 176.094 0.025 0.000 1.028 71 V CA -0.822 61.511 62.300 0.056 0.000 0.860 71 V CB 1.134 32.984 31.823 0.045 0.000 0.990 71 V HN 0.659 nan 8.190 nan 0.000 0.453 72 K N 3.522 123.937 120.400 0.025 0.000 2.298 72 K HA 0.632 4.951 4.320 -0.002 0.000 0.280 72 K C -0.308 176.294 176.600 0.003 0.000 1.032 72 K CA -0.209 56.080 56.287 0.003 0.000 0.958 72 K CB 0.998 33.502 32.500 0.007 0.000 0.978 72 K HN 0.629 nan 8.250 nan 0.000 0.472 73 S N 1.764 117.460 115.700 -0.007 0.000 2.618 73 S HA 0.473 4.942 4.470 -0.002 0.000 0.277 73 S C -1.057 173.538 174.600 -0.008 0.000 1.138 73 S CA -0.967 57.230 58.200 -0.005 0.000 0.844 73 S CB 2.242 65.440 63.200 -0.004 0.000 1.127 73 S HN 0.733 nan 8.310 nan 0.000 0.474 74 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 74 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 74 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 74 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481