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 3dab_1_E DATA FIRST_RESID 23 DATA SEQUENCE QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH DATA SEQUENCE MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXI 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.019 176.000 0.032 0.000 1.003 23 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 23 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 24 I N -1.645 118.946 120.570 0.035 0.000 3.334 24 I HA -0.056 4.103 4.170 -0.018 0.000 0.282 24 I C 0.709 176.857 176.117 0.052 0.000 1.313 24 I CA 0.727 62.054 61.300 0.046 0.000 1.396 24 I CB -0.003 38.025 38.000 0.047 0.000 1.054 24 I HN 0.347 nan 8.210 nan 0.000 0.495 25 N N 1.859 120.585 118.700 0.043 0.000 2.424 25 N HA -0.049 4.680 4.740 -0.018 0.000 0.178 25 N C 0.653 176.192 175.510 0.048 0.000 1.060 25 N CA 0.686 53.763 53.050 0.044 0.000 0.901 25 N CB 0.163 38.668 38.487 0.030 0.000 0.979 25 N HN 0.753 nan 8.380 nan 0.000 0.451 26 Q N 0.075 119.903 119.800 0.047 0.000 2.632 26 Q HA 0.198 4.527 4.340 -0.018 0.000 0.352 26 Q C -0.650 175.380 176.000 0.049 0.000 0.821 26 Q CA -0.357 55.469 55.803 0.038 0.000 1.060 26 Q CB -0.216 28.533 28.738 0.019 0.000 1.429 26 Q HN -0.048 nan 8.270 nan 0.000 0.391 27 V N -0.928 119.035 119.914 0.083 0.000 2.686 27 V HA 0.549 4.659 4.120 -0.018 0.000 0.295 27 V C -0.138 176.026 176.094 0.115 0.000 1.057 27 V CA -0.792 61.558 62.300 0.084 0.000 1.012 27 V CB 1.531 33.402 31.823 0.080 0.000 1.006 27 V HN 0.587 nan 8.190 nan 0.000 0.477 28 R N 4.155 124.703 120.500 0.080 0.000 2.312 28 R HA 0.482 4.811 4.340 -0.018 0.000 0.310 28 R C -2.791 173.546 176.300 0.061 0.000 1.064 28 R CA -1.842 54.307 56.100 0.083 0.000 0.983 28 R CB 1.263 31.588 30.300 0.042 0.000 1.139 28 R HN 0.622 nan 8.270 nan 0.000 0.536 29 P HA -0.033 nan 4.420 nan 0.000 0.265 29 P C -0.727 176.558 177.300 -0.025 0.000 1.193 29 P CA 0.142 63.235 63.100 -0.012 0.000 0.765 29 P CB 0.590 32.244 31.700 -0.077 0.000 0.823 30 K N 2.024 122.397 120.400 -0.044 0.000 2.276 30 K HA 0.015 4.324 4.320 -0.018 0.000 0.259 30 K C 1.369 177.933 176.600 -0.061 0.000 1.001 30 K CA -0.513 55.749 56.287 -0.042 0.000 0.927 30 K CB 0.120 32.595 32.500 -0.042 0.000 0.969 30 K HN 0.294 nan 8.250 nan 0.000 0.490 31 L N 4.623 125.819 121.223 -0.045 0.000 2.026 31 L HA -0.247 4.082 4.340 -0.018 0.000 0.231 31 L C -0.937 175.889 176.870 -0.074 0.000 1.095 31 L CA 2.260 57.072 54.840 -0.047 0.000 0.810 31 L CB -0.978 41.066 42.059 -0.025 0.000 0.909 31 L HN 0.679 nan 8.230 nan 0.000 0.444 32 P HA -0.169 nan 4.420 nan 0.000 0.218 32 P C 2.040 179.254 177.300 -0.144 0.000 1.149 32 P CA 1.302 64.349 63.100 -0.089 0.000 0.817 32 P CB -0.180 31.477 31.700 -0.071 0.000 0.785 33 L N -0.701 120.427 121.223 -0.158 0.000 2.093 33 L HA -0.049 4.281 4.340 -0.018 0.000 0.208 33 L C 2.391 179.095 176.870 -0.277 0.000 1.085 33 L CA 1.381 56.090 54.840 -0.218 0.000 0.755 33 L CB -1.718 40.226 42.059 -0.192 0.000 0.904 33 L HN -0.175 nan 8.230 nan 0.000 0.435 34 L N -0.323 120.750 121.223 -0.251 0.000 2.046 34 L HA -0.228 4.101 4.340 -0.018 0.000 0.208 34 L C 2.498 179.116 176.870 -0.419 0.000 1.077 34 L CA 1.782 56.395 54.840 -0.378 0.000 0.747 34 L CB -0.637 41.261 42.059 -0.267 0.000 0.896 34 L HN 0.248 nan 8.230 nan 0.000 0.432 35 K N -0.619 119.654 120.400 -0.213 0.000 2.020 35 K HA -0.216 4.093 4.320 -0.018 0.000 0.212 35 K C 2.082 178.606 176.600 -0.127 0.000 1.050 35 K CA 2.069 58.296 56.287 -0.099 0.000 0.929 35 K CB -0.394 32.071 32.500 -0.058 0.000 0.714 35 K HN 0.317 nan 8.250 nan 0.000 0.443 36 I N 1.181 121.587 120.570 -0.273 0.000 2.127 36 I HA -0.327 3.832 4.170 -0.018 0.000 0.241 36 I C 2.260 178.166 176.117 -0.352 0.000 1.075 36 I CA 1.375 62.357 61.300 -0.530 0.000 1.334 36 I CB -0.309 37.231 38.000 -0.766 0.000 1.040 36 I HN 0.151 nan 8.210 nan 0.000 0.405 37 L N -0.552 120.469 121.223 -0.337 0.000 2.046 37 L HA -0.241 4.088 4.340 -0.018 0.000 0.208 37 L C 2.740 179.522 176.870 -0.147 0.000 1.077 37 L CA 1.214 55.878 54.840 -0.293 0.000 0.747 37 L CB -1.099 40.638 42.059 -0.536 0.000 0.896 37 L HN 0.326 nan 8.230 nan 0.000 0.432 38 H N 0.180 119.170 119.070 -0.134 0.000 2.353 38 H HA -0.080 4.466 4.556 -0.018 0.000 0.300 38 H C 2.316 177.638 175.328 -0.010 0.000 1.090 38 H CA 1.206 57.212 56.048 -0.071 0.000 1.327 38 H CB -0.408 29.337 29.762 -0.027 0.000 1.383 38 H HN 0.324 nan 8.280 nan 0.000 0.508 39 A N 0.741 123.666 122.820 0.174 0.000 2.024 39 A HA -0.090 4.219 4.320 -0.018 0.000 0.220 39 A C 2.435 180.143 177.584 0.206 0.000 1.164 39 A CA 1.694 53.852 52.037 0.201 0.000 0.643 39 A CB -0.643 18.545 19.000 0.314 0.000 0.806 39 A HN 0.430 nan 8.150 nan 0.000 0.451 40 A N -2.316 120.638 122.820 0.223 0.000 2.275 40 A HA 0.444 4.753 4.320 -0.018 0.000 0.212 40 A C 1.640 179.352 177.584 0.213 0.000 1.201 40 A CA 1.116 53.294 52.037 0.236 0.000 0.843 40 A CB -0.640 18.547 19.000 0.310 0.000 0.873 40 A HN 1.826 nan 8.150 nan 0.000 0.492 41 G N -2.035 106.825 108.800 0.100 0.000 2.184 41 G HA2 0.144 4.093 3.960 -0.018 0.000 0.206 41 G HA3 0.144 4.093 3.960 -0.018 0.000 0.206 41 G C 0.440 175.266 174.900 -0.123 0.000 0.995 41 G CA 0.053 45.195 45.100 0.071 0.000 0.651 41 G HN 1.509 nan 8.290 nan 0.000 0.511 42 A N 0.074 122.615 122.820 -0.464 0.000 2.462 42 A HA 0.605 4.915 4.320 -0.018 0.000 0.243 42 A C 0.474 178.068 177.584 0.016 0.000 1.076 42 A CA 0.599 52.229 52.037 -0.678 0.000 0.773 42 A CB 0.247 18.799 19.000 -0.745 0.000 1.010 42 A HN 0.546 nan 8.150 nan 0.000 0.493 43 Q N 0.725 120.588 119.800 0.104 0.000 2.333 43 Q HA 0.579 4.908 4.340 -0.018 0.000 0.267 43 Q C 0.297 176.343 176.000 0.076 0.000 1.012 43 Q CA -0.032 55.810 55.803 0.065 0.000 0.824 43 Q CB 2.042 30.786 28.738 0.010 0.000 1.290 43 Q HN 1.741 nan 8.270 nan 0.000 0.449 44 G N 1.880 110.724 108.800 0.073 0.000 2.627 44 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.214 44 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.214 44 G C -0.309 174.615 174.900 0.040 0.000 1.331 44 G CA -0.199 44.874 45.100 -0.045 0.000 0.891 44 G HN 0.655 nan 8.290 nan 0.000 0.539 45 E N -0.949 119.162 120.200 -0.147 0.000 2.571 45 E HA 0.337 4.676 4.350 -0.018 0.000 0.222 45 E C 0.993 177.536 176.600 -0.094 0.000 0.904 45 E CA 0.224 56.625 56.400 0.002 0.000 1.157 45 E CB 0.878 30.598 29.700 0.033 0.000 1.158 45 E HN 0.580 nan 8.360 nan 0.000 0.540 46 M N 0.576 119.937 119.600 -0.398 0.000 2.508 46 M HA 0.591 5.060 4.480 -0.018 0.000 0.327 46 M C -1.599 174.309 176.300 -0.654 0.000 1.160 46 M CA -0.578 54.556 55.300 -0.277 0.000 0.980 46 M CB 1.216 33.726 32.600 -0.150 0.000 1.693 46 M HN -0.133 nan 8.290 nan 0.000 0.452 47 F N -0.346 119.620 119.950 0.027 0.000 2.686 47 F HA 0.488 5.005 4.527 -0.018 0.000 0.311 47 F C 0.060 175.885 175.800 0.042 0.000 1.128 47 F CA -0.671 57.359 58.000 0.050 0.000 0.946 47 F CB 2.030 41.067 39.000 0.062 0.000 1.336 47 F HN 0.632 nan 8.300 nan 0.000 0.457 48 T N -1.667 113.041 114.554 0.256 0.000 2.899 48 T HA 0.361 4.701 4.350 -0.018 0.000 0.284 48 T C 0.847 175.643 174.700 0.159 0.000 1.004 48 T CA -0.660 61.536 62.100 0.161 0.000 1.043 48 T CB 1.368 70.304 68.868 0.113 0.000 1.013 48 T HN 0.361 nan 8.240 nan 0.000 0.518 49 V N 1.271 121.246 119.914 0.102 0.000 2.392 49 V HA -0.163 3.946 4.120 -0.018 0.000 0.249 49 V C 3.043 179.179 176.094 0.070 0.000 1.059 49 V CA 2.208 64.552 62.300 0.073 0.000 1.051 49 V CB -1.049 30.813 31.823 0.064 0.000 0.658 49 V HN 1.011 nan 8.190 nan 0.000 0.455 50 K N -0.193 120.252 120.400 0.076 0.000 2.044 50 K HA -0.261 4.048 4.320 -0.018 0.000 0.210 50 K C 2.069 178.716 176.600 0.079 0.000 1.049 50 K CA 2.264 58.590 56.287 0.065 0.000 0.927 50 K CB -0.546 31.982 32.500 0.047 0.000 0.713 50 K HN 0.783 nan 8.250 nan 0.000 0.443 51 E N -0.396 119.880 120.200 0.126 0.000 2.077 51 E HA -0.131 4.208 4.350 -0.018 0.000 0.193 51 E C 2.115 178.834 176.600 0.198 0.000 0.989 51 E CA 1.591 58.113 56.400 0.204 0.000 0.800 51 E CB -0.252 29.699 29.700 0.418 0.000 0.746 51 E HN 0.266 nan 8.360 nan 0.000 0.452 52 V N 1.242 121.209 119.914 0.088 0.000 2.287 52 V HA -0.310 3.799 4.120 -0.018 0.000 0.248 52 V C 2.306 178.386 176.094 -0.023 0.000 1.053 52 V CA 1.553 63.820 62.300 -0.055 0.000 1.027 52 V CB -0.373 31.390 31.823 -0.100 0.000 0.646 52 V HN 0.344 nan 8.190 nan 0.000 0.447 53 M N -0.543 119.055 119.600 -0.003 0.000 2.117 53 M HA -0.166 4.303 4.480 -0.018 0.000 0.262 53 M C 2.196 178.498 176.300 0.003 0.000 1.065 53 M CA 2.126 57.420 55.300 -0.010 0.000 1.114 53 M CB -1.631 30.980 32.600 0.018 0.000 1.361 53 M HN 0.595 nan 8.290 nan 0.000 0.408 54 H N -0.236 118.782 119.070 -0.088 0.000 2.293 54 H HA -0.186 4.357 4.556 -0.020 0.000 0.300 54 H C 1.729 176.947 175.328 -0.182 0.000 1.082 54 H CA 2.215 58.158 56.048 -0.174 0.000 1.308 54 H CB -0.272 29.304 29.762 -0.310 0.000 1.375 54 H HN 0.288 nan 8.280 nan 0.000 0.495 55 Y N -0.060 120.201 120.300 -0.065 0.000 2.293 55 Y HA -0.105 4.436 4.550 -0.016 0.000 0.291 55 Y C 2.706 178.553 175.900 -0.087 0.000 1.137 55 Y CA 0.861 58.896 58.100 -0.108 0.000 1.202 55 Y CB -0.364 38.062 38.460 -0.057 0.000 0.990 55 Y HN 0.261 nan 8.280 nan 0.000 0.537 56 L N -0.829 120.417 121.223 0.039 0.000 2.046 56 L HA -0.175 4.154 4.340 -0.018 0.000 0.208 56 L C 2.445 179.367 176.870 0.087 0.000 1.077 56 L CA 1.623 56.481 54.840 0.029 0.000 0.747 56 L CB -0.870 41.163 42.059 -0.044 0.000 0.896 56 L HN 0.384 nan 8.230 nan 0.000 0.432 57 G N -1.241 107.561 108.800 0.003 0.000 2.418 57 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.217 57 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.217 57 G C 1.389 176.284 174.900 -0.008 0.000 1.158 57 G CA 0.183 45.279 45.100 -0.006 0.000 0.771 57 G HN 0.325 nan 8.290 nan 0.000 0.545 58 Q N -0.522 119.228 119.800 -0.083 0.000 2.119 58 Q HA -0.090 4.239 4.340 -0.018 0.000 0.201 58 Q C 2.141 178.193 176.000 0.086 0.000 0.972 58 Q CA 0.968 56.752 55.803 -0.032 0.000 0.847 58 Q CB -0.554 28.135 28.738 -0.081 0.000 0.903 58 Q HN 0.677 nan 8.270 nan 0.000 0.433 59 Y N 1.189 121.501 120.300 0.020 0.000 2.128 59 Y HA -0.216 4.322 4.550 -0.020 0.000 0.284 59 Y C 2.105 178.034 175.900 0.048 0.000 1.154 59 Y CA 1.492 59.613 58.100 0.036 0.000 1.149 59 Y CB -0.298 38.177 38.460 0.026 0.000 0.976 59 Y HN 0.003 nan 8.280 nan 0.000 0.505 60 I N -0.344 120.332 120.570 0.177 0.000 2.286 60 I HA -0.331 3.828 4.170 -0.018 0.000 0.248 60 I C 2.632 178.808 176.117 0.099 0.000 1.115 60 I CA 1.296 62.672 61.300 0.126 0.000 1.392 60 I CB -0.373 37.752 38.000 0.207 0.000 1.065 60 I HN 0.391 nan 8.210 nan 0.000 0.418 61 M N 0.217 119.894 119.600 0.128 0.000 2.099 61 M HA -0.136 4.333 4.480 -0.018 0.000 0.262 61 M C 2.388 178.711 176.300 0.039 0.000 1.067 61 M CA 1.831 57.245 55.300 0.190 0.000 1.124 61 M CB -0.376 32.305 32.600 0.136 0.000 1.353 61 M HN 0.159 nan 8.290 nan 0.000 0.410 62 V N 1.133 121.025 119.914 -0.037 0.000 2.548 62 V HA -0.172 3.938 4.120 -0.018 0.000 0.249 62 V C 1.955 177.954 176.094 -0.159 0.000 1.055 62 V CA 1.394 63.647 62.300 -0.079 0.000 1.065 62 V CB -0.454 31.335 31.823 -0.057 0.000 0.681 62 V HN 0.387 nan 8.190 nan 0.000 0.462 63 K N -0.492 119.746 120.400 -0.270 0.000 2.487 63 K HA 0.123 4.432 4.320 -0.018 0.000 0.192 63 K C 0.507 176.987 176.600 -0.200 0.000 1.027 63 K CA -0.005 56.114 56.287 -0.280 0.000 1.054 63 K CB -0.065 32.161 32.500 -0.457 0.000 0.824 63 K HN 0.509 nan 8.250 nan 0.000 0.510 64 Q N 0.372 120.054 119.800 -0.197 0.000 2.453 64 Q HA -0.183 4.146 4.340 -0.018 0.000 0.330 64 Q C 0.495 176.306 176.000 -0.316 0.000 1.417 64 Q CA 0.500 56.113 55.803 -0.318 0.000 0.902 64 Q CB -1.999 26.574 28.738 -0.276 0.000 1.154 64 Q HN 0.362 nan 8.270 nan 0.000 0.395 65 L N -0.783 120.312 121.223 -0.213 0.000 2.554 65 L HA 0.052 4.381 4.340 -0.018 0.000 0.225 65 L C 0.992 177.815 176.870 -0.078 0.000 1.104 65 L CA -0.008 54.772 54.840 -0.100 0.000 0.866 65 L CB -0.100 41.954 42.059 -0.009 0.000 1.047 65 L HN 0.358 nan 8.230 nan 0.000 0.468 66 Y N -0.881 119.384 120.300 -0.059 0.000 2.336 66 Y HA 0.241 4.783 4.550 -0.014 0.000 0.331 66 Y C 0.343 176.225 175.900 -0.029 0.000 1.211 66 Y CA -1.472 56.576 58.100 -0.086 0.000 1.346 66 Y CB -0.030 38.375 38.460 -0.091 0.000 1.271 66 Y HN -0.069 nan 8.280 nan 0.000 0.538 67 D N 2.877 123.352 120.400 0.124 0.000 2.425 67 D HA -0.061 4.569 4.640 -0.018 0.000 0.247 67 D C 0.438 176.826 176.300 0.146 0.000 1.147 67 D CA -0.029 54.032 54.000 0.102 0.000 0.879 67 D CB 1.110 41.989 40.800 0.132 0.000 1.179 67 D HN 0.756 nan 8.370 nan 0.000 0.456 68 Q N 2.487 122.327 119.800 0.066 0.000 2.297 68 Q HA -0.148 4.182 4.340 -0.018 0.000 0.204 68 Q C 1.421 177.481 176.000 0.100 0.000 0.962 68 Q CA 1.112 56.984 55.803 0.115 0.000 0.879 68 Q CB 0.121 28.879 28.738 0.035 0.000 0.947 68 Q HN 0.558 nan 8.270 nan 0.000 0.462 69 Q N 0.338 120.175 119.800 0.061 0.000 2.107 69 Q HA -0.016 4.313 4.340 -0.018 0.000 0.195 69 Q C -0.013 176.017 176.000 0.049 0.000 0.964 69 Q CA 0.867 56.698 55.803 0.047 0.000 0.833 69 Q CB 0.658 29.414 28.738 0.030 0.000 0.910 69 Q HN 0.067 nan 8.270 nan 0.000 0.465 70 E N 1.058 121.270 120.200 0.020 0.000 2.400 70 E HA 0.110 4.449 4.350 -0.018 0.000 0.232 70 E C -0.395 176.115 176.600 -0.151 0.000 0.988 70 E CA -0.095 56.274 56.400 -0.052 0.000 0.823 70 E CB 0.901 30.515 29.700 -0.142 0.000 1.246 70 E HN 0.402 nan 8.360 nan 0.000 0.441 71 Q N 0.544 120.340 119.800 -0.005 0.000 2.482 71 Q HA -0.071 4.258 4.340 -0.018 0.000 0.209 71 Q C 1.371 177.334 176.000 -0.062 0.000 0.961 71 Q CA 0.482 56.283 55.803 -0.004 0.000 0.945 71 Q CB 0.045 28.748 28.738 -0.058 0.000 1.012 71 Q HN 0.541 nan 8.270 nan 0.000 0.515 72 H N -1.359 117.681 119.070 -0.050 0.000 2.548 72 H HA 0.129 4.682 4.556 -0.006 0.000 0.268 72 H C 0.308 175.542 175.328 -0.155 0.000 0.975 72 H CA 0.027 56.026 56.048 -0.081 0.000 1.195 72 H CB 0.099 29.831 29.762 -0.050 0.000 1.397 72 H HN 0.078 nan 8.280 nan 0.000 0.572 73 M N 2.335 121.593 119.600 -0.570 0.000 2.144 73 M HA 0.258 4.727 4.480 -0.018 0.000 0.356 73 M C -0.669 175.305 176.300 -0.542 0.000 1.217 73 M CA -0.748 54.205 55.300 -0.578 0.000 1.087 73 M CB 2.033 34.303 32.600 -0.549 0.000 1.609 73 M HN -0.126 nan 8.290 nan 0.000 0.467 74 V N 5.434 124.874 119.914 -0.790 0.000 2.409 74 V HA 0.354 4.463 4.120 -0.018 0.000 0.291 74 V C -1.133 174.564 176.094 -0.661 0.000 1.020 74 V CA -0.620 61.280 62.300 -0.667 0.000 0.848 74 V CB 1.203 32.450 31.823 -0.960 0.000 0.990 74 V HN 0.646 nan 8.190 nan 0.000 0.430 75 Y N 3.648 123.861 120.300 -0.144 0.000 2.402 75 Y HA 0.377 4.918 4.550 -0.015 0.000 0.332 75 Y C 0.957 176.843 175.900 -0.025 0.000 0.960 75 Y CA -0.799 57.258 58.100 -0.071 0.000 1.228 75 Y CB 1.310 39.728 38.460 -0.071 0.000 1.120 75 Y HN 0.821 nan 8.280 nan 0.000 0.491 76 C N -0.749 118.632 119.300 0.136 0.000 3.255 76 C HA 0.568 5.017 4.460 -0.018 0.000 0.282 76 C C 1.174 176.238 174.990 0.123 0.000 1.441 76 C CA -0.710 58.389 59.018 0.135 0.000 1.785 76 C CB -0.875 26.980 27.740 0.191 0.000 2.583 76 C HN 0.936 nan 8.230 nan 0.000 0.615 77 G N 0.261 109.132 108.800 0.119 0.000 2.398 77 G HA2 0.446 4.395 3.960 -0.018 0.000 0.246 77 G HA3 0.446 4.395 3.960 -0.018 0.000 0.246 77 G C 1.157 176.096 174.900 0.065 0.000 1.289 77 G CA 0.720 45.873 45.100 0.089 0.000 0.869 77 G HN 1.711 nan 8.290 nan 0.000 0.543 78 G N 1.197 110.029 108.800 0.053 0.000 2.217 78 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.246 78 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.246 78 G C 0.283 175.213 174.900 0.049 0.000 0.990 78 G CA 0.467 45.591 45.100 0.041 0.000 0.627 78 G HN 0.875 nan 8.290 nan 0.000 0.522 79 D N -0.217 120.226 120.400 0.071 0.000 2.268 79 D HA 0.466 5.095 4.640 -0.018 0.000 0.249 79 D C 1.564 177.923 176.300 0.097 0.000 1.008 79 D CA -0.502 53.556 54.000 0.098 0.000 0.939 79 D CB 1.693 42.575 40.800 0.136 0.000 1.170 79 D HN 0.050 nan 8.370 nan 0.000 0.468 80 L N 3.625 124.912 121.223 0.107 0.000 2.081 80 L HA -0.171 4.158 4.340 -0.018 0.000 0.212 80 L C 2.107 179.000 176.870 0.039 0.000 1.080 80 L CA 1.523 56.398 54.840 0.059 0.000 0.754 80 L CB -0.770 41.313 42.059 0.040 0.000 0.893 80 L HN 0.536 nan 8.230 nan 0.000 0.433 81 L N -0.122 121.151 121.223 0.085 0.000 2.042 81 L HA -0.070 4.259 4.340 -0.018 0.000 0.210 81 L C 2.364 179.274 176.870 0.066 0.000 1.076 81 L CA 2.186 57.062 54.840 0.061 0.000 0.749 81 L CB -1.532 40.634 42.059 0.178 0.000 0.893 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 G N -1.376 107.483 108.800 0.099 0.000 2.418 82 G HA2 -0.310 3.639 3.960 -0.018 0.000 0.217 82 G HA3 -0.310 3.639 3.960 -0.018 0.000 0.217 82 G C 1.508 176.438 174.900 0.049 0.000 1.158 82 G CA 0.755 45.908 45.100 0.088 0.000 0.771 82 G HN 0.548 nan 8.290 nan 0.000 0.545 83 E N -0.018 120.204 120.200 0.037 0.000 2.051 83 E HA -0.078 4.262 4.350 -0.018 0.000 0.192 83 E C 2.557 179.157 176.600 -0.001 0.000 0.991 83 E CA 0.634 57.044 56.400 0.018 0.000 0.799 83 E CB -0.192 29.516 29.700 0.014 0.000 0.748 83 E HN 0.446 nan 8.360 nan 0.000 0.449 84 L N 0.532 121.745 121.223 -0.017 0.000 2.046 84 L HA -0.200 4.129 4.340 -0.018 0.000 0.208 84 L C 2.574 179.417 176.870 -0.046 0.000 1.077 84 L CA 0.845 55.659 54.840 -0.042 0.000 0.747 84 L CB -0.350 41.665 42.059 -0.073 0.000 0.896 84 L HN 0.265 nan 8.230 nan 0.000 0.432 85 L N -0.316 120.884 121.223 -0.037 0.000 2.217 85 L HA -0.019 4.310 4.340 -0.018 0.000 0.211 85 L C 1.504 178.367 176.870 -0.012 0.000 1.107 85 L CA 0.754 55.568 54.840 -0.043 0.000 0.783 85 L CB -0.737 41.305 42.059 -0.028 0.000 0.919 85 L HN 0.525 nan 8.230 nan 0.000 0.442 86 G N 0.987 109.790 108.800 0.005 0.000 2.221 86 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.265 86 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.265 86 G C 0.097 175.017 174.900 0.033 0.000 1.041 86 G CA 0.194 45.303 45.100 0.016 0.000 0.807 86 G HN 0.422 nan 8.290 nan 0.000 0.502 87 R N -1.714 118.817 120.500 0.052 0.000 2.707 87 R HA 0.436 4.765 4.340 -0.018 0.000 0.272 87 R C 0.874 177.232 176.300 0.098 0.000 1.011 87 R CA -0.838 55.307 56.100 0.075 0.000 0.893 87 R CB 0.858 31.214 30.300 0.094 0.000 1.233 87 R HN 0.176 nan 8.270 nan 0.000 0.464 88 Q N 0.199 120.063 119.800 0.106 0.000 2.311 88 Q HA 0.027 4.356 4.340 -0.018 0.000 0.203 88 Q C 0.119 176.215 176.000 0.160 0.000 0.954 88 Q CA 0.829 56.712 55.803 0.134 0.000 0.885 88 Q CB 0.486 29.307 28.738 0.139 0.000 0.963 88 Q HN 0.602 nan 8.270 nan 0.000 0.471 89 S N -0.731 115.040 115.700 0.118 0.000 2.565 89 S HA 0.647 5.106 4.470 -0.018 0.000 0.269 89 S C -1.058 173.600 174.600 0.097 0.000 1.153 89 S CA -1.103 57.081 58.200 -0.027 0.000 0.835 89 S CB 1.278 64.370 63.200 -0.180 0.000 1.122 89 S HN 0.259 nan 8.310 nan 0.000 0.462 90 F N -1.083 118.778 119.950 -0.149 0.000 2.685 90 F HA 0.876 5.388 4.527 -0.025 0.000 0.315 90 F C -0.657 175.082 175.800 -0.102 0.000 1.126 90 F CA -0.843 57.106 58.000 -0.085 0.000 0.950 90 F CB 1.331 40.313 39.000 -0.031 0.000 1.360 90 F HN 0.723 nan 8.300 nan 0.000 0.469 91 S N 0.811 116.554 115.700 0.072 0.000 2.451 91 S HA 0.410 4.869 4.470 -0.018 0.000 0.301 91 S C 0.513 175.239 174.600 0.210 0.000 1.116 91 S CA -0.109 58.117 58.200 0.044 0.000 1.093 91 S CB 1.549 64.838 63.200 0.147 0.000 1.017 91 S HN 1.547 nan 8.310 nan 0.000 0.482 92 V N 5.130 125.128 119.914 0.140 0.000 3.141 92 V HA 0.113 4.222 4.120 -0.018 0.000 0.265 92 V C 1.486 177.674 176.094 0.158 0.000 1.126 92 V CA 1.438 63.870 62.300 0.220 0.000 1.141 92 V CB -0.676 31.246 31.823 0.164 0.000 0.743 92 V HN 0.879 nan 8.190 nan 0.000 0.492 93 K N 0.254 120.723 120.400 0.114 0.000 2.418 93 K HA 0.075 4.384 4.320 -0.018 0.000 0.195 93 K C 0.450 177.081 176.600 0.051 0.000 1.035 93 K CA 0.897 57.208 56.287 0.041 0.000 1.003 93 K CB 0.098 32.561 32.500 -0.062 0.000 0.793 93 K HN 0.495 nan 8.250 nan 0.000 0.494 94 D N 0.522 120.982 120.400 0.100 0.000 2.739 94 D HA 0.091 4.720 4.640 -0.018 0.000 0.335 94 D C -2.129 174.255 176.300 0.139 0.000 1.216 94 D CA -1.951 52.103 54.000 0.090 0.000 0.808 94 D CB 0.899 41.745 40.800 0.078 0.000 1.121 94 D HN -0.097 nan 8.370 nan 0.000 0.499 95 P HA -0.018 nan 4.420 nan 0.000 0.253 95 P C 1.358 178.777 177.300 0.198 0.000 1.260 95 P CA 0.165 63.401 63.100 0.225 0.000 0.800 95 P CB 0.447 32.331 31.700 0.306 0.000 1.162 96 S N 2.097 117.864 115.700 0.112 0.000 2.381 96 S HA -0.136 4.323 4.470 -0.018 0.000 0.230 96 S C -0.548 174.096 174.600 0.074 0.000 1.052 96 S CA 1.957 60.206 58.200 0.082 0.000 1.068 96 S CB -1.811 61.411 63.200 0.037 0.000 0.918 96 S HN 0.140 nan 8.310 nan 0.000 0.448 97 P HA 0.017 nan 4.420 nan 0.000 0.219 97 P C 1.717 178.929 177.300 -0.147 0.000 1.150 97 P CA 0.571 63.650 63.100 -0.035 0.000 0.814 97 P CB -0.209 31.483 31.700 -0.014 0.000 0.787 98 L N -1.324 119.736 121.223 -0.270 0.000 2.017 98 L HA -0.163 4.166 4.340 -0.018 0.000 0.208 98 L C 2.241 178.924 176.870 -0.313 0.000 1.073 98 L CA 1.951 56.518 54.840 -0.455 0.000 0.745 98 L CB -1.540 40.143 42.059 -0.626 0.000 0.894 98 L HN -0.106 nan 8.230 nan 0.000 0.432 99 Y N 0.145 120.355 120.300 -0.150 0.000 2.224 99 Y HA -0.221 4.322 4.550 -0.013 0.000 0.289 99 Y C 2.453 178.305 175.900 -0.081 0.000 1.146 99 Y CA 1.525 59.568 58.100 -0.095 0.000 1.182 99 Y CB -0.636 37.788 38.460 -0.061 0.000 0.983 99 Y HN 0.279 nan 8.280 nan 0.000 0.524 100 D N -0.343 120.086 120.400 0.048 0.000 2.116 100 D HA -0.246 4.383 4.640 -0.018 0.000 0.193 100 D C 2.236 178.510 176.300 -0.042 0.000 0.998 100 D CA 1.477 55.478 54.000 0.002 0.000 0.836 100 D CB -0.425 40.370 40.800 -0.007 0.000 0.951 100 D HN 0.255 nan 8.370 nan 0.000 0.449 101 M N 0.366 119.911 119.600 -0.093 0.000 2.099 101 M HA -0.108 4.361 4.480 -0.018 0.000 0.262 101 M C 2.168 178.395 176.300 -0.122 0.000 1.067 101 M CA 1.091 56.323 55.300 -0.114 0.000 1.124 101 M CB -0.472 32.032 32.600 -0.159 0.000 1.353 101 M HN 0.008 nan 8.290 nan 0.000 0.410 102 L N -0.218 120.904 121.223 -0.168 0.000 2.042 102 L HA -0.242 4.087 4.340 -0.018 0.000 0.210 102 L C 2.610 179.426 176.870 -0.091 0.000 1.076 102 L CA 1.354 56.093 54.840 -0.169 0.000 0.749 102 L CB -0.673 41.222 42.059 -0.273 0.000 0.893 102 L HN 0.328 nan 8.230 nan 0.000 0.432 103 R N 0.129 120.600 120.500 -0.049 0.000 2.105 103 R HA -0.178 4.151 4.340 -0.018 0.000 0.239 103 R C 2.275 178.562 176.300 -0.022 0.000 1.135 103 R CA 1.367 57.459 56.100 -0.013 0.000 0.967 103 R CB -0.214 30.094 30.300 0.014 0.000 0.861 103 R HN 0.348 nan 8.270 nan 0.000 0.442 104 K N -0.145 120.235 120.400 -0.034 0.000 2.217 104 K HA 0.005 4.315 4.320 -0.018 0.000 0.202 104 K C 1.225 177.801 176.600 -0.039 0.000 1.051 104 K CA 0.751 57.018 56.287 -0.032 0.000 0.952 104 K CB 0.128 32.607 32.500 -0.035 0.000 0.736 104 K HN 0.204 nan 8.250 nan 0.000 0.453 105 N N 0.274 118.940 118.700 -0.057 0.000 2.236 105 N HA 0.090 4.819 4.740 -0.018 0.000 0.196 105 N C 0.776 176.254 175.510 -0.055 0.000 1.114 105 N CA 0.353 53.365 53.050 -0.064 0.000 0.859 105 N CB 0.755 39.187 38.487 -0.092 0.000 0.982 105 N HN 0.124 nan 8.380 nan 0.000 0.493 106 L N 0.406 121.605 121.223 -0.040 0.000 2.858 106 L HA 0.222 4.551 4.340 -0.018 0.000 0.251 106 L C 0.568 177.436 176.870 -0.004 0.000 1.149 106 L CA -0.091 54.737 54.840 -0.021 0.000 0.955 106 L CB 0.597 42.641 42.059 -0.025 0.000 1.289 106 L HN -0.135 nan 8.230 nan 0.000 0.542 500 I N 0.000 120.580 120.570 0.017 0.000 2.984 500 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 500 I CA 0.000 61.312 61.300 0.021 0.000 1.566 500 I CB 0.000 38.015 38.000 0.025 0.000 1.214 500 I HN 0.000 nan 8.210 nan 0.000 0.494