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 2b7d_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcASSPcQNG GScKDQLQSY IcFcLPAFEG RNcETHKDDQ LIcVNENGGc DATA SEQUENCE EQYcSDHTGT KRScRcHEGY SLLADGVScT PTVEYPCGKI PILE 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 175.794 176.000 -0.343 0.000 1.003 49 Q CA 0.000 55.694 55.803 -0.182 0.000 1.022 49 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 50 c N 1.551 120.051 118.600 -0.166 0.000 2.492 50 c HA 0.487 5.054 4.570 -0.004 0.000 0.279 50 c C 2.648 176.671 174.090 -0.112 0.000 1.335 50 c CA 0.903 57.144 56.329 -0.146 0.000 1.734 50 c CB -1.174 41.319 42.510 -0.029 0.000 2.027 50 c HN 0.749 nan 8.230 nan 0.000 0.496 51 A N 1.348 124.121 122.820 -0.077 0.000 2.042 51 A HA -0.161 4.156 4.320 -0.004 0.000 0.222 51 A C 1.837 179.379 177.584 -0.071 0.000 1.167 51 A CA 2.117 54.119 52.037 -0.058 0.000 0.649 51 A CB -0.613 18.363 19.000 -0.040 0.000 0.809 51 A HN 0.706 nan 8.150 nan 0.000 0.457 52 S N -0.255 115.382 115.700 -0.105 0.000 2.582 52 S HA 0.329 4.796 4.470 -0.004 0.000 0.249 52 S C 0.337 174.858 174.600 -0.131 0.000 1.072 52 S CA 0.231 58.366 58.200 -0.108 0.000 1.115 52 S CB -0.457 62.674 63.200 -0.114 0.000 0.790 52 S HN 0.432 nan 8.310 nan 0.000 0.459 53 S N 3.989 119.620 115.700 -0.115 0.000 3.349 53 S HA -0.087 4.381 4.470 -0.004 0.000 0.214 53 S C -0.671 173.858 174.600 -0.117 0.000 0.578 53 S CA 0.619 58.758 58.200 -0.101 0.000 1.380 53 S CB -0.755 62.407 63.200 -0.064 0.000 0.888 53 S HN 0.681 nan 8.310 nan 0.000 0.349 54 P HA 0.085 nan 4.420 nan 0.000 0.224 54 P C -0.015 177.264 177.300 -0.035 0.000 1.157 54 P CA 0.277 63.266 63.100 -0.185 0.000 0.799 54 P CB -0.083 31.287 31.700 -0.551 0.000 0.809 55 c N 2.477 121.075 118.600 -0.003 0.000 2.540 55 c HA 0.274 4.841 4.570 -0.004 0.000 0.377 55 c C 1.108 175.189 174.090 -0.015 0.000 1.274 55 c CA -0.497 55.860 56.329 0.047 0.000 1.718 55 c CB -1.451 41.115 42.510 0.094 0.000 2.391 55 c HN 0.315 nan 8.230 nan 0.000 0.565 56 Q N 1.688 121.466 119.800 -0.037 0.000 2.177 56 Q HA 0.235 4.572 4.340 -0.004 0.000 0.183 56 Q C 0.609 176.479 176.000 -0.217 0.000 1.040 56 Q CA -0.662 55.080 55.803 -0.102 0.000 1.089 56 Q CB 0.261 28.948 28.738 -0.085 0.000 1.130 56 Q HN 0.665 nan 8.270 nan 0.000 0.575 57 N N -0.279 118.219 118.700 -0.338 0.000 2.693 57 N HA -0.254 4.484 4.740 -0.004 0.000 0.250 57 N C 0.378 175.630 175.510 -0.429 0.000 1.033 57 N CA 1.273 53.938 53.050 -0.642 0.000 0.747 57 N CB -1.197 36.297 38.487 -1.655 0.000 0.964 57 N HN 0.971 nan 8.380 nan 0.000 0.540 58 G N -2.609 106.068 108.800 -0.205 0.000 2.157 58 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.239 58 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.239 58 G C 0.584 175.462 174.900 -0.037 0.000 0.982 58 G CA 0.606 45.650 45.100 -0.093 0.000 0.650 58 G HN 0.831 nan 8.290 nan 0.000 0.527 59 G N -0.265 108.512 108.800 -0.038 0.000 2.667 59 G HA2 0.534 4.492 3.960 -0.004 0.000 0.250 59 G HA3 0.534 4.492 3.960 -0.004 0.000 0.250 59 G C 0.179 175.117 174.900 0.062 0.000 1.212 59 G CA 0.832 45.960 45.100 0.046 0.000 0.874 59 G HN 1.037 nan 8.290 nan 0.000 0.561 60 S N -1.562 114.212 115.700 0.122 0.000 2.536 60 S HA 0.482 4.949 4.470 -0.004 0.000 0.298 60 S C -0.451 174.253 174.600 0.173 0.000 1.083 60 S CA -0.650 57.600 58.200 0.085 0.000 0.995 60 S CB 1.616 64.822 63.200 0.010 0.000 1.058 60 S HN 0.830 nan 8.310 nan 0.000 0.488 61 c N 2.104 120.781 118.600 0.128 0.000 2.401 61 c HA 0.871 5.438 4.570 -0.004 0.000 0.356 61 c C -0.619 173.576 174.090 0.175 0.000 1.192 61 c CA -0.429 56.026 56.329 0.210 0.000 2.028 61 c CB 1.034 43.618 42.510 0.124 0.000 2.344 61 c HN 0.946 nan 8.230 nan 0.000 0.525 62 K N 2.597 123.146 120.400 0.249 0.000 2.507 62 K HA 0.463 4.780 4.320 -0.004 0.000 0.251 62 K C -1.125 175.591 176.600 0.193 0.000 0.943 62 K CA -0.166 56.230 56.287 0.181 0.000 0.794 62 K CB 1.263 33.925 32.500 0.271 0.000 1.188 62 K HN 0.811 nan 8.250 nan 0.000 0.428 63 D N 1.985 122.465 120.400 0.132 0.000 2.329 63 D HA 0.286 4.924 4.640 -0.004 0.000 0.246 63 D C -0.364 176.002 176.300 0.110 0.000 1.111 63 D CA 0.202 54.284 54.000 0.137 0.000 0.941 63 D CB 0.837 41.688 40.800 0.085 0.000 1.169 63 D HN 0.390 nan 8.370 nan 0.000 0.441 64 Q N 0.959 120.821 119.800 0.104 0.000 3.232 64 Q HA 0.318 4.655 4.340 -0.004 0.000 0.348 64 Q C -0.701 175.332 176.000 0.055 0.000 0.877 64 Q CA -0.802 55.041 55.803 0.065 0.000 0.835 64 Q CB 0.060 28.824 28.738 0.043 0.000 1.450 64 Q HN 0.377 nan 8.270 nan 0.000 0.471 65 L N 2.221 123.466 121.223 0.038 0.000 2.416 65 L HA 0.045 4.382 4.340 -0.004 0.000 0.243 65 L C 0.477 177.369 176.870 0.038 0.000 1.373 65 L CA 1.318 56.177 54.840 0.032 0.000 1.227 65 L CB -1.117 40.954 42.059 0.020 0.000 1.428 65 L HN 0.611 nan 8.230 nan 0.000 0.425 66 Q N -1.710 118.123 119.800 0.054 0.000 7.504 66 Q HA -0.173 4.165 4.340 -0.004 0.000 0.351 66 Q C 0.667 176.736 176.000 0.116 0.000 1.218 66 Q CA 1.038 56.882 55.803 0.067 0.000 0.535 66 Q CB -1.199 27.569 28.738 0.050 0.000 0.214 66 Q HN 0.646 nan 8.270 nan 0.000 0.881 67 S N 0.393 116.152 115.700 0.099 0.000 2.652 67 S HA 0.625 5.092 4.470 -0.004 0.000 0.267 67 S C -0.211 174.512 174.600 0.205 0.000 1.201 67 S CA 0.063 58.330 58.200 0.112 0.000 0.996 67 S CB 0.536 63.716 63.200 -0.033 0.000 1.054 67 S HN 0.398 nan 8.310 nan 0.000 0.561 68 Y N -2.740 117.576 120.300 0.027 0.000 2.705 68 Y HA 0.803 5.351 4.550 -0.004 0.000 0.332 68 Y C -1.443 174.485 175.900 0.048 0.000 1.221 68 Y CA -1.812 56.314 58.100 0.044 0.000 1.059 68 Y CB 0.668 39.154 38.460 0.043 0.000 1.298 68 Y HN 0.590 nan 8.280 nan 0.000 0.459 69 I N 1.588 122.203 120.570 0.076 0.000 2.498 69 I HA 0.492 4.660 4.170 -0.004 0.000 0.290 69 I C -1.173 175.055 176.117 0.185 0.000 1.032 69 I CA -0.703 60.588 61.300 -0.015 0.000 1.073 69 I CB 1.947 39.971 38.000 0.041 0.000 1.251 69 I HN 0.691 nan 8.210 nan 0.000 0.426 70 c N 5.628 124.271 118.600 0.072 0.000 2.303 70 c HA 0.515 5.082 4.570 -0.004 0.000 0.326 70 c C -0.337 173.792 174.090 0.065 0.000 1.285 70 c CA -0.511 55.937 56.329 0.198 0.000 1.675 70 c CB 0.028 42.642 42.510 0.173 0.000 2.289 70 c HN 0.406 nan 8.230 nan 0.000 0.512 71 F N 2.499 122.477 119.950 0.048 0.000 2.361 71 F HA 0.384 4.909 4.527 -0.004 0.000 0.364 71 F C 0.841 176.665 175.800 0.041 0.000 1.120 71 F CA -0.369 57.653 58.000 0.036 0.000 1.102 71 F CB 0.365 39.383 39.000 0.030 0.000 1.183 71 F HN 0.571 nan 8.300 nan 0.000 0.476 72 c N 3.392 122.078 118.600 0.143 0.000 2.365 72 c HA 0.598 5.165 4.570 -0.004 0.000 0.374 72 c C 0.558 174.742 174.090 0.158 0.000 1.318 72 c CA -1.069 55.343 56.329 0.139 0.000 2.239 72 c CB 0.792 43.381 42.510 0.132 0.000 2.144 72 c HN 0.607 nan 8.230 nan 0.000 0.581 73 L N 1.128 122.473 121.223 0.202 0.000 2.360 73 L HA 0.300 4.637 4.340 -0.004 0.000 0.271 73 L C -1.420 175.544 176.870 0.156 0.000 1.057 73 L CA -1.349 53.605 54.840 0.189 0.000 0.803 73 L CB 0.890 43.094 42.059 0.242 0.000 1.207 73 L HN 0.413 nan 8.230 nan 0.000 0.445 74 P HA -0.266 nan 4.420 nan 0.000 0.219 74 P C 0.798 178.056 177.300 -0.071 0.000 1.151 74 P CA 1.554 64.659 63.100 0.008 0.000 0.850 74 P CB 0.206 31.906 31.700 0.000 0.000 0.784 75 A N -3.351 119.368 122.820 -0.168 0.000 2.251 75 A HA 0.210 4.527 4.320 -0.004 0.000 0.209 75 A C 0.399 177.498 177.584 -0.808 0.000 1.187 75 A CA 0.326 52.065 52.037 -0.497 0.000 0.823 75 A CB -0.519 18.058 19.000 -0.705 0.000 0.846 75 A HN 0.077 nan 8.150 nan 0.000 0.486 76 F N -0.701 119.219 119.950 -0.050 0.000 2.620 76 F HA 0.581 5.106 4.527 -0.004 0.000 0.320 76 F C 0.233 176.022 175.800 -0.018 0.000 1.069 76 F CA -0.860 57.109 58.000 -0.051 0.000 0.953 76 F CB 1.562 40.508 39.000 -0.090 0.000 1.322 76 F HN 0.315 nan 8.300 nan 0.000 0.479 77 E N -0.017 120.297 120.200 0.189 0.000 2.456 77 E HA 0.793 5.140 4.350 -0.004 0.000 0.278 77 E C -0.722 175.938 176.600 0.099 0.000 1.034 77 E CA -1.360 55.099 56.400 0.098 0.000 0.846 77 E CB 2.240 31.968 29.700 0.046 0.000 1.460 77 E HN 1.078 nan 8.360 nan 0.000 0.463 78 G N 0.112 108.944 108.800 0.053 0.000 2.497 78 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.686 78 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.686 78 G C -0.006 174.909 174.900 0.026 0.000 1.288 78 G CA -0.115 45.013 45.100 0.046 0.000 0.899 78 G HN 0.628 nan 8.290 nan 0.000 0.608 79 R N -0.010 120.501 120.500 0.018 0.000 2.096 79 R HA -0.042 4.295 4.340 -0.004 0.000 0.235 79 R C 1.263 177.603 176.300 0.066 0.000 1.127 79 R CA 1.930 58.028 56.100 -0.004 0.000 0.968 79 R CB -0.229 30.066 30.300 -0.007 0.000 0.861 79 R HN 0.554 nan 8.270 nan 0.000 0.440 80 N N -0.655 118.102 118.700 0.096 0.000 2.535 80 N HA 0.157 4.894 4.740 -0.004 0.000 0.294 80 N C -0.878 174.672 175.510 0.067 0.000 1.408 80 N CA -0.322 52.800 53.050 0.120 0.000 0.927 80 N CB 0.875 39.430 38.487 0.113 0.000 1.276 80 N HN 0.125 nan 8.380 nan 0.000 0.505 81 c N 2.142 120.781 118.600 0.065 0.000 3.744 81 c HA -0.138 4.429 4.570 -0.004 0.000 0.288 81 c C 2.038 176.149 174.090 0.035 0.000 1.423 81 c CA 0.916 57.281 56.329 0.059 0.000 2.060 81 c CB -1.702 40.812 42.510 0.006 0.000 1.337 81 c HN 0.645 nan 8.230 nan 0.000 0.640 82 E N 0.405 120.664 120.200 0.098 0.000 2.340 82 E HA -0.013 4.334 4.350 -0.004 0.000 0.198 82 E C 0.631 177.409 176.600 0.297 0.000 0.961 82 E CA 1.026 57.512 56.400 0.143 0.000 0.905 82 E CB -0.440 29.322 29.700 0.104 0.000 0.884 82 E HN 0.715 nan 8.360 nan 0.000 0.491 83 T N 0.727 115.435 114.554 0.256 0.000 2.913 83 T HA 0.294 4.641 4.350 -0.004 0.000 0.297 83 T C -0.449 174.511 174.700 0.432 0.000 1.029 83 T CA -0.461 61.811 62.100 0.287 0.000 1.104 83 T CB 0.613 69.570 68.868 0.148 0.000 0.964 83 T HN 0.060 nan 8.240 nan 0.000 0.532 84 H N 1.106 120.277 119.070 0.168 0.000 2.519 84 H HA 0.370 4.923 4.556 -0.005 0.000 0.316 84 H C 1.082 176.363 175.328 -0.077 0.000 1.065 84 H CA -1.005 55.067 56.048 0.039 0.000 1.264 84 H CB 1.362 31.176 29.762 0.086 0.000 1.413 84 H HN 0.682 nan 8.280 nan 0.000 0.465 85 K N 1.848 122.187 120.400 -0.101 0.000 2.026 85 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 85 K C 0.525 177.099 176.600 -0.044 0.000 1.048 85 K CA 1.691 57.937 56.287 -0.068 0.000 0.929 85 K CB 0.065 32.495 32.500 -0.116 0.000 0.713 85 K HN 0.576 nan 8.250 nan 0.000 0.439 86 D N 1.042 121.396 120.400 -0.075 0.000 2.417 86 D HA -0.117 4.521 4.640 -0.004 0.000 0.225 86 D C 0.169 176.472 176.300 0.006 0.000 0.983 86 D CA 0.967 54.946 54.000 -0.035 0.000 0.949 86 D CB -0.014 40.758 40.800 -0.046 0.000 0.879 86 D HN 0.184 nan 8.370 nan 0.000 0.520 87 D N -0.230 120.184 120.400 0.024 0.000 2.538 87 D HA 0.006 4.643 4.640 -0.004 0.000 0.231 87 D C 0.318 176.622 176.300 0.007 0.000 1.229 87 D CA 0.087 54.096 54.000 0.016 0.000 0.828 87 D CB 0.257 41.061 40.800 0.007 0.000 1.035 87 D HN 0.432 nan 8.370 nan 0.000 0.495 88 Q N 0.495 120.298 119.800 0.005 0.000 2.354 88 Q HA 0.235 4.572 4.340 -0.004 0.000 0.372 88 Q C -0.066 175.932 176.000 -0.003 0.000 0.923 88 Q CA -0.496 55.307 55.803 0.002 0.000 1.123 88 Q CB 0.431 29.172 28.738 0.004 0.000 1.298 88 Q HN -0.065 nan 8.270 nan 0.000 0.419 89 L N 2.977 124.199 121.223 -0.002 0.000 2.384 89 L HA 0.340 4.677 4.340 -0.004 0.000 0.258 89 L C -0.690 176.176 176.870 -0.006 0.000 1.266 89 L CA -0.168 54.669 54.840 -0.003 0.000 1.162 89 L CB -0.222 41.837 42.059 0.001 0.000 1.375 89 L HN 0.411 nan 8.230 nan 0.000 0.420 90 I N -2.135 118.429 120.570 -0.010 0.000 2.892 90 I HA 0.341 4.509 4.170 -0.004 0.000 0.306 90 I C 0.807 176.913 176.117 -0.019 0.000 1.078 90 I CA -0.978 60.311 61.300 -0.017 0.000 1.032 90 I CB 1.491 39.482 38.000 -0.015 0.000 1.229 90 I HN 0.011 nan 8.210 nan 0.000 0.435 91 c N 1.895 120.479 118.600 -0.027 0.000 2.449 91 c HA -0.028 4.540 4.570 -0.004 0.000 0.283 91 c C 2.345 176.425 174.090 -0.017 0.000 1.453 91 c CA 0.188 56.504 56.329 -0.023 0.000 1.779 91 c CB -0.826 41.663 42.510 -0.035 0.000 1.779 91 c HN 0.741 nan 8.230 nan 0.000 0.546 92 V N 1.476 121.380 119.914 -0.017 0.000 3.235 92 V HA 0.060 4.177 4.120 -0.004 0.000 0.259 92 V C 0.654 176.742 176.094 -0.010 0.000 1.133 92 V CA 1.068 63.360 62.300 -0.014 0.000 1.128 92 V CB -0.354 31.460 31.823 -0.015 0.000 0.757 92 V HN 0.555 nan 8.190 nan 0.000 0.469 93 N N 1.726 120.420 118.700 -0.010 0.000 2.678 93 N HA 0.109 4.846 4.740 -0.004 0.000 0.231 93 N C -0.007 175.499 175.510 -0.007 0.000 1.038 93 N CA -0.024 53.021 53.050 -0.008 0.000 0.932 93 N CB 0.028 38.511 38.487 -0.007 0.000 1.176 93 N HN 0.147 nan 8.380 nan 0.000 0.511 94 E N 1.994 122.191 120.200 -0.006 0.000 2.297 94 E HA -0.328 4.019 4.350 -0.004 0.000 0.228 94 E C -0.221 176.376 176.600 -0.004 0.000 1.213 94 E CA 0.528 56.925 56.400 -0.006 0.000 0.712 94 E CB -1.692 28.003 29.700 -0.007 0.000 1.202 94 E HN 0.872 nan 8.360 nan 0.000 0.376 95 N N -0.808 117.891 118.700 -0.001 0.000 2.708 95 N HA -0.298 4.439 4.740 -0.004 0.000 0.249 95 N C 0.816 176.328 175.510 0.003 0.000 1.097 95 N CA 2.414 55.467 53.050 0.005 0.000 0.710 95 N CB -1.079 37.415 38.487 0.012 0.000 1.032 95 N HN 0.849 nan 8.380 nan 0.000 0.551 96 G N -2.003 106.795 108.800 -0.003 0.000 2.196 96 G HA2 -0.115 3.842 3.960 -0.004 0.000 0.268 96 G HA3 -0.115 3.842 3.960 -0.004 0.000 0.268 96 G C 1.510 176.409 174.900 -0.002 0.000 0.975 96 G CA 1.076 46.173 45.100 -0.004 0.000 0.648 96 G HN 1.780 nan 8.290 nan 0.000 0.538 97 G N -2.389 106.410 108.800 -0.002 0.000 2.157 97 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.248 97 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.248 97 G C 0.551 175.449 174.900 -0.003 0.000 0.979 97 G CA 0.594 45.691 45.100 -0.004 0.000 0.650 97 G HN 1.531 nan 8.290 nan 0.000 0.529 98 c N 0.140 118.740 118.600 0.000 0.000 2.466 98 c HA 0.543 5.110 4.570 -0.004 0.000 0.379 98 c C 1.900 175.982 174.090 -0.014 0.000 1.251 98 c CA 0.252 56.580 56.329 -0.001 0.000 2.263 98 c CB 1.392 43.911 42.510 0.015 0.000 2.511 98 c HN 0.626 nan 8.230 nan 0.000 0.573 99 E N 0.324 120.503 120.200 -0.034 0.000 2.072 99 E HA -0.131 4.216 4.350 -0.004 0.000 0.190 99 E C 1.421 177.967 176.600 -0.091 0.000 0.982 99 E CA 1.420 57.784 56.400 -0.061 0.000 0.803 99 E CB 0.243 29.898 29.700 -0.075 0.000 0.755 99 E HN 0.775 nan 8.360 nan 0.000 0.453 100 Q N -1.441 118.288 119.800 -0.118 0.000 2.243 100 Q HA 0.144 4.481 4.340 -0.004 0.000 0.167 100 Q C -0.265 175.765 176.000 0.050 0.000 0.619 100 Q CA -0.268 55.423 55.803 -0.186 0.000 0.745 100 Q CB 0.467 28.885 28.738 -0.533 0.000 1.071 100 Q HN 0.075 nan 8.270 nan 0.000 0.502 101 Y N 0.060 120.346 120.300 -0.023 0.000 2.419 101 Y HA 0.500 5.046 4.550 -0.005 0.000 0.328 101 Y C -0.213 175.676 175.900 -0.019 0.000 1.162 101 Y CA -2.241 55.850 58.100 -0.015 0.000 1.174 101 Y CB 1.435 39.895 38.460 -0.001 0.000 1.228 101 Y HN 0.275 nan 8.280 nan 0.000 0.473 102 c N 1.197 119.876 118.600 0.132 0.000 2.626 102 c HA 0.847 5.414 4.570 -0.004 0.000 0.310 102 c C -0.668 173.408 174.090 -0.025 0.000 1.191 102 c CA -0.247 56.104 56.329 0.036 0.000 1.517 102 c CB 0.794 43.311 42.510 0.012 0.000 2.102 102 c HN 0.815 nan 8.230 nan 0.000 0.479 103 S N 3.707 119.356 115.700 -0.084 0.000 2.532 103 S HA 0.534 5.002 4.470 -0.004 0.000 0.299 103 S C -1.318 173.043 174.600 -0.399 0.000 1.105 103 S CA -0.438 57.631 58.200 -0.217 0.000 1.018 103 S CB 1.142 64.228 63.200 -0.191 0.000 1.021 103 S HN 0.824 nan 8.310 nan 0.000 0.483 104 D N 1.835 122.020 120.400 -0.359 0.000 2.217 104 D HA 0.426 5.063 4.640 -0.004 0.000 0.248 104 D C -0.553 175.495 176.300 -0.420 0.000 1.008 104 D CA -0.283 53.545 54.000 -0.288 0.000 0.914 104 D CB 0.975 41.701 40.800 -0.123 0.000 1.182 104 D HN 0.501 nan 8.370 nan 0.000 0.451 105 H N -0.497 118.575 119.070 0.003 0.000 2.865 105 H HA 0.271 4.824 4.556 -0.004 0.000 0.372 105 H C -0.158 175.171 175.328 0.001 0.000 1.173 105 H CA -0.508 55.541 56.048 0.003 0.000 1.147 105 H CB 1.715 31.480 29.762 0.004 0.000 1.805 105 H HN 0.229 nan 8.280 nan 0.000 0.553 106 T N -1.064 113.573 114.554 0.138 0.000 2.799 106 T HA 0.317 4.664 4.350 -0.004 0.000 0.296 106 T C 1.373 176.107 174.700 0.057 0.000 0.947 106 T CA 0.150 62.291 62.100 0.068 0.000 1.141 106 T CB 0.406 69.304 68.868 0.050 0.000 0.891 106 T HN 0.870 nan 8.240 nan 0.000 0.533 107 G N 2.051 110.876 108.800 0.041 0.000 2.205 107 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.269 107 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.269 107 G C 0.285 175.206 174.900 0.035 0.000 0.977 107 G CA 0.621 45.739 45.100 0.030 0.000 0.652 107 G HN 1.260 nan 8.290 nan 0.000 0.539 108 T N -1.128 113.461 114.554 0.059 0.000 2.906 108 T HA 0.565 4.912 4.350 -0.004 0.000 0.295 108 T C 0.247 175.003 174.700 0.093 0.000 1.075 108 T CA 0.214 62.350 62.100 0.060 0.000 1.005 108 T CB 1.434 70.322 68.868 0.033 0.000 1.136 108 T HN 0.599 nan 8.240 nan 0.000 0.498 109 K N 1.620 122.067 120.400 0.078 0.000 2.397 109 K HA 0.140 4.457 4.320 -0.004 0.000 0.265 109 K C 0.293 176.973 176.600 0.134 0.000 0.982 109 K CA -0.281 56.052 56.287 0.076 0.000 0.931 109 K CB 0.394 32.928 32.500 0.055 0.000 0.943 109 K HN 0.658 nan 8.250 nan 0.000 0.501 110 R N 0.932 121.473 120.500 0.068 0.000 2.582 110 R HA 0.189 4.526 4.340 -0.004 0.000 0.271 110 R C -0.851 175.494 176.300 0.074 0.000 1.078 110 R CA -0.399 55.709 56.100 0.013 0.000 1.127 110 R CB 0.935 31.209 30.300 -0.043 0.000 1.038 110 R HN 0.575 nan 8.270 nan 0.000 0.500 111 S N 0.877 116.618 115.700 0.069 0.000 2.475 111 S HA 0.528 4.995 4.470 -0.004 0.000 0.298 111 S C -0.234 174.404 174.600 0.064 0.000 1.119 111 S CA -1.023 57.254 58.200 0.128 0.000 1.085 111 S CB 0.932 64.299 63.200 0.278 0.000 1.028 111 S HN 0.645 nan 8.310 nan 0.000 0.489 112 c N 2.841 121.475 118.600 0.058 0.000 2.364 112 c HA 0.762 5.329 4.570 -0.004 0.000 0.356 112 c C 0.835 174.960 174.090 0.058 0.000 1.201 112 c CA -0.708 55.649 56.329 0.048 0.000 2.227 112 c CB 0.387 42.913 42.510 0.027 0.000 2.387 112 c HN 0.947 nan 8.230 nan 0.000 0.546 113 R N 0.375 120.915 120.500 0.067 0.000 2.831 113 R HA 0.747 5.084 4.340 -0.004 0.000 0.266 113 R C -1.534 174.745 176.300 -0.035 0.000 1.051 113 R CA -0.507 55.630 56.100 0.063 0.000 0.943 113 R CB 1.345 31.731 30.300 0.143 0.000 1.228 113 R HN 0.680 nan 8.270 nan 0.000 0.467 114 c N -0.343 118.220 118.600 -0.061 0.000 2.848 114 c HA 0.422 4.989 4.570 -0.004 0.000 0.317 114 c C -0.146 173.831 174.090 -0.188 0.000 1.260 114 c CA -0.762 55.455 56.329 -0.186 0.000 1.656 114 c CB 1.323 43.805 42.510 -0.047 0.000 2.174 114 c HN 0.820 nan 8.230 nan 0.000 0.479 115 H N 0.618 119.472 119.070 -0.361 0.000 2.607 115 H HA 0.230 4.784 4.556 -0.003 0.000 0.367 115 H C 0.320 175.724 175.328 0.127 0.000 1.181 115 H CA 0.245 56.209 56.048 -0.140 0.000 1.402 115 H CB 0.608 30.230 29.762 -0.234 0.000 1.474 115 H HN 0.722 nan 8.280 nan 0.000 0.596 116 E N 1.790 121.780 120.200 -0.350 0.000 2.558 116 E HA 0.057 4.405 4.350 -0.004 0.000 0.255 116 E C 0.498 177.184 176.600 0.144 0.000 0.968 116 E CA 1.107 57.456 56.400 -0.085 0.000 0.939 116 E CB -0.267 29.345 29.700 -0.146 0.000 0.921 116 E HN 0.970 nan 8.360 nan 0.000 0.477 117 G N 3.327 112.174 108.800 0.078 0.000 2.201 117 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.212 117 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.212 117 G C -0.695 174.091 174.900 -0.191 0.000 0.994 117 G CA 0.063 45.137 45.100 -0.043 0.000 0.644 117 G HN 0.514 nan 8.290 nan 0.000 0.508 118 Y N 0.752 121.058 120.300 0.011 0.000 2.605 118 Y HA 0.704 5.251 4.550 -0.006 0.000 0.343 118 Y C 0.425 176.314 175.900 -0.018 0.000 1.036 118 Y CA -0.448 57.648 58.100 -0.007 0.000 1.065 118 Y CB 2.297 40.749 38.460 -0.013 0.000 1.288 118 Y HN 0.485 nan 8.280 nan 0.000 0.481 119 S N 1.120 116.899 115.700 0.131 0.000 2.536 119 S HA 0.631 5.098 4.470 -0.004 0.000 0.287 119 S C -1.366 173.267 174.600 0.055 0.000 1.101 119 S CA -0.827 57.412 58.200 0.065 0.000 0.950 119 S CB 1.740 64.960 63.200 0.034 0.000 1.056 119 S HN 0.611 nan 8.310 nan 0.000 0.481 120 L N 2.565 123.809 121.223 0.035 0.000 2.467 120 L HA 0.467 4.804 4.340 -0.004 0.000 0.270 120 L C -0.452 176.430 176.870 0.021 0.000 1.205 120 L CA -0.027 54.826 54.840 0.023 0.000 0.828 120 L CB 0.117 42.188 42.059 0.020 0.000 1.101 120 L HN 0.792 nan 8.230 nan 0.000 0.479 121 L N 3.172 124.405 121.223 0.017 0.000 2.397 121 L HA 0.455 4.793 4.340 -0.004 0.000 0.266 121 L C 1.544 178.420 176.870 0.011 0.000 1.040 121 L CA -0.304 54.544 54.840 0.014 0.000 0.800 121 L CB 1.005 43.072 42.059 0.013 0.000 1.324 121 L HN 0.820 nan 8.230 nan 0.000 0.469 122 A N 0.515 123.340 122.820 0.009 0.000 1.917 122 A HA -0.256 4.061 4.320 -0.004 0.000 0.219 122 A C 1.619 179.208 177.584 0.008 0.000 1.182 122 A CA 2.186 54.228 52.037 0.008 0.000 0.633 122 A CB -0.899 18.104 19.000 0.006 0.000 0.819 122 A HN 0.957 nan 8.150 nan 0.000 0.448 123 D N -2.029 118.375 120.400 0.007 0.000 2.263 123 D HA 0.168 4.806 4.640 -0.004 0.000 0.208 123 D C 1.382 177.687 176.300 0.008 0.000 0.971 123 D CA 1.470 55.474 54.000 0.006 0.000 0.867 123 D CB -0.705 40.098 40.800 0.004 0.000 0.929 123 D HN 1.004 nan 8.370 nan 0.000 0.492 124 G N -0.820 107.986 108.800 0.010 0.000 2.199 124 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.254 124 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.254 124 G C 1.070 175.977 174.900 0.012 0.000 0.982 124 G CA 1.069 46.178 45.100 0.014 0.000 0.632 124 G HN 0.864 nan 8.290 nan 0.000 0.529 125 V N -2.577 117.340 119.914 0.006 0.000 3.013 125 V HA 0.494 4.611 4.120 -0.004 0.000 0.238 125 V C 1.444 177.531 176.094 -0.011 0.000 1.161 125 V CA 1.246 63.546 62.300 -0.000 0.000 1.170 125 V CB -0.131 31.692 31.823 -0.001 0.000 0.917 125 V HN 0.457 nan 8.190 nan 0.000 0.478 126 S N 0.373 116.068 115.700 -0.008 0.000 2.592 126 S HA 0.502 4.970 4.470 -0.004 0.000 0.271 126 S C -0.145 174.450 174.600 -0.007 0.000 1.326 126 S CA -0.155 58.037 58.200 -0.012 0.000 1.024 126 S CB 1.043 64.242 63.200 -0.002 0.000 0.921 126 S HN 0.663 nan 8.310 nan 0.000 0.527 127 c N 1.121 119.716 118.600 -0.009 0.000 2.614 127 c HA 0.879 5.446 4.570 -0.004 0.000 0.320 127 c C 0.617 174.769 174.090 0.105 0.000 1.200 127 c CA -0.620 55.727 56.329 0.030 0.000 1.700 127 c CB 1.707 44.190 42.510 -0.045 0.000 2.275 127 c HN 0.865 nan 8.230 nan 0.000 0.492 128 T N 1.911 116.560 114.554 0.157 0.000 2.906 128 T HA 0.690 5.038 4.350 -0.004 0.000 0.295 128 T C -2.980 171.804 174.700 0.139 0.000 1.075 128 T CA -1.134 61.047 62.100 0.136 0.000 1.005 128 T CB 1.830 70.730 68.868 0.053 0.000 1.136 128 T HN 0.464 nan 8.240 nan 0.000 0.498 129 P HA 0.320 nan 4.420 nan 0.000 0.286 129 P C 0.202 177.389 177.300 -0.188 0.000 1.261 129 P CA -0.342 62.548 63.100 -0.349 0.000 0.821 129 P CB 0.756 32.196 31.700 -0.434 0.000 1.013 130 T N -2.185 112.254 114.554 -0.193 0.000 3.044 130 T HA 0.325 4.672 4.350 -0.004 0.000 0.260 130 T C 0.619 175.244 174.700 -0.126 0.000 1.019 130 T CA -0.145 61.888 62.100 -0.111 0.000 0.921 130 T CB -0.652 68.176 68.868 -0.067 0.000 1.053 130 T HN 0.277 nan 8.240 nan 0.000 0.533 131 V N -2.208 117.599 119.914 -0.178 0.000 3.182 131 V HA 0.614 4.731 4.120 -0.004 0.000 0.311 131 V C 1.078 177.049 176.094 -0.204 0.000 1.221 131 V CA -1.039 61.166 62.300 -0.158 0.000 1.060 131 V CB 1.714 33.459 31.823 -0.131 0.000 1.164 131 V HN 0.028 nan 8.190 nan 0.000 0.466 132 E N -0.712 119.348 120.200 -0.233 0.000 2.033 132 E HA 0.045 4.392 4.350 -0.004 0.000 0.189 132 E C -0.318 175.912 176.600 -0.617 0.000 0.979 132 E CA 1.355 57.480 56.400 -0.457 0.000 0.802 132 E CB 0.064 29.438 29.700 -0.543 0.000 0.763 132 E HN 0.728 nan 8.360 nan 0.000 0.449 133 Y N 1.077 121.344 120.300 -0.056 0.000 2.837 133 Y HA 0.257 4.807 4.550 0.001 0.000 0.356 133 Y C -2.151 173.712 175.900 -0.062 0.000 1.035 133 Y CA -3.069 55.005 58.100 -0.044 0.000 1.165 133 Y CB 0.466 38.912 38.460 -0.022 0.000 1.147 133 Y HN 0.045 nan 8.280 nan 0.000 0.628 134 P HA 0.069 nan 4.420 nan 0.000 0.271 134 P C 0.277 177.614 177.300 0.062 0.000 1.218 134 P CA -0.220 62.797 63.100 -0.138 0.000 0.780 134 P CB 1.029 32.409 31.700 -0.534 0.000 0.901 135 C N 0.136 119.517 119.300 0.136 0.000 2.741 135 C HA 0.473 4.930 4.460 -0.004 0.000 0.403 135 C C 1.696 176.770 174.990 0.140 0.000 1.282 135 C CA 0.404 59.499 59.018 0.129 0.000 2.053 135 C CB -1.315 26.478 27.740 0.090 0.000 2.731 135 C HN 1.000 nan 8.230 nan 0.000 0.680 136 G N 1.582 110.423 108.800 0.068 0.000 2.258 136 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.274 136 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.274 136 G C -0.110 174.833 174.900 0.072 0.000 1.021 136 G CA 0.668 45.795 45.100 0.045 0.000 0.798 136 G HN 0.924 nan 8.290 nan 0.000 0.507 137 K N -0.472 119.986 120.400 0.097 0.000 2.259 137 K HA 0.640 4.958 4.320 -0.004 0.000 0.249 137 K C 0.032 176.677 176.600 0.075 0.000 0.942 137 K CA -0.924 55.420 56.287 0.095 0.000 0.816 137 K CB 1.829 34.401 32.500 0.119 0.000 1.155 137 K HN 0.152 nan 8.250 nan 0.000 0.428 138 I N 4.609 125.215 120.570 0.060 0.000 2.388 138 I HA 0.158 4.325 4.170 -0.004 0.000 0.281 138 I C -1.609 174.544 176.117 0.060 0.000 1.046 138 I CA -2.180 59.149 61.300 0.047 0.000 1.187 138 I CB 1.520 39.537 38.000 0.029 0.000 1.351 138 I HN 0.250 nan 8.210 nan 0.000 0.472 139 P HA -0.196 nan 4.420 nan 0.000 0.216 139 P C 1.654 178.996 177.300 0.070 0.000 1.153 139 P CA 1.442 64.610 63.100 0.114 0.000 0.858 139 P CB 0.037 31.864 31.700 0.211 0.000 0.789 140 I N -4.545 116.054 120.570 0.048 0.000 3.334 140 I HA -0.024 4.143 4.170 -0.004 0.000 0.282 140 I C 0.809 176.941 176.117 0.026 0.000 1.313 140 I CA 1.276 62.595 61.300 0.032 0.000 1.396 140 I CB -0.698 37.314 38.000 0.020 0.000 1.054 140 I HN -0.126 nan 8.210 nan 0.000 0.495 141 L N 1.351 122.591 121.223 0.028 0.000 3.209 141 L HA 0.485 4.822 4.340 -0.004 0.000 0.279 141 L C -0.109 176.776 176.870 0.026 0.000 1.301 141 L CA -0.089 54.764 54.840 0.022 0.000 1.004 141 L CB -0.043 42.028 42.059 0.020 0.000 1.402 141 L HN 0.184 nan 8.230 nan 0.000 0.577 142 E N 0.000 120.217 120.200 0.029 0.000 2.725 142 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 142 E CA 0.000 56.416 56.400 0.026 0.000 0.976 142 E CB 0.000 29.721 29.700 0.035 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440