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 1j9c_1_L DATA FIRST_RESID 48 DATA SEQUENCE DQcASSPcQN GGScKDQLQS YIcFcLPAFE GRNcETHKDD QLIcVNENGG DATA SEQUENCE cEQYcSDHTG TKRScRcHEG YSLLADGVSc TPTVEYPCGK IPILE 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.316 176.300 0.027 0.000 2.045 48 D CA 0.000 54.010 54.000 0.017 0.000 0.868 48 D CB 0.000 40.803 40.800 0.004 0.000 0.688 49 Q N -1.503 118.305 119.800 0.013 0.000 2.342 49 Q HA 0.130 4.470 4.340 0.000 0.000 0.161 49 Q C 0.514 176.471 176.000 -0.071 0.000 0.702 49 Q CA 0.851 56.660 55.803 0.010 0.000 0.758 49 Q CB -0.676 28.119 28.738 0.095 0.000 1.069 49 Q HN 0.504 nan 8.270 nan 0.000 0.364 50 c N 2.436 121.003 118.600 -0.055 0.000 2.496 50 c HA 0.348 4.919 4.570 0.000 0.000 0.294 50 c C 2.187 176.213 174.090 -0.106 0.000 1.490 50 c CA 0.697 56.961 56.329 -0.110 0.000 1.672 50 c CB -1.938 40.553 42.510 -0.032 0.000 1.580 50 c HN 0.578 nan 8.230 nan 0.000 0.598 51 A N 2.063 124.831 122.820 -0.086 0.000 1.837 51 A HA -0.222 4.099 4.320 0.000 0.000 0.216 51 A C 2.287 179.821 177.584 -0.084 0.000 1.210 51 A CA 2.556 54.552 52.037 -0.068 0.000 0.632 51 A CB -1.270 17.699 19.000 -0.052 0.000 0.843 51 A HN 0.725 nan 8.150 nan 0.000 0.448 52 S N -0.401 115.237 115.700 -0.103 0.000 2.571 52 S HA -0.002 4.468 4.470 0.000 0.000 0.245 52 S C 0.805 175.335 174.600 -0.118 0.000 0.976 52 S CA 1.210 59.349 58.200 -0.102 0.000 0.954 52 S CB -1.001 62.134 63.200 -0.108 0.000 0.756 52 S HN 1.784 nan 8.310 nan 0.000 0.535 53 S N 2.244 117.862 115.700 -0.137 0.000 3.436 53 S HA -0.074 4.396 4.470 0.000 0.000 0.393 53 S C -0.511 174.001 174.600 -0.147 0.000 0.914 53 S CA 0.430 58.555 58.200 -0.125 0.000 1.317 53 S CB -0.901 62.253 63.200 -0.077 0.000 0.920 53 S HN 0.642 nan 8.310 nan 0.000 0.564 54 P HA 0.043 nan 4.420 nan 0.000 0.218 54 P C 0.553 177.802 177.300 -0.084 0.000 1.149 54 P CA 0.585 63.555 63.100 -0.217 0.000 0.817 54 P CB -0.527 30.859 31.700 -0.523 0.000 0.785 55 c N 2.962 121.530 118.600 -0.053 0.000 2.709 55 c HA 0.126 4.696 4.570 0.000 0.000 0.388 55 c C 1.348 175.406 174.090 -0.052 0.000 1.307 55 c CA -0.468 55.862 56.329 0.001 0.000 1.466 55 c CB -2.323 40.217 42.510 0.050 0.000 2.218 55 c HN 0.346 nan 8.230 nan 0.000 0.599 56 Q N 1.868 121.617 119.800 -0.085 0.000 2.527 56 Q HA 0.124 4.465 4.340 0.000 0.000 0.189 56 Q C 0.674 176.527 176.000 -0.245 0.000 1.116 56 Q CA -0.432 55.285 55.803 -0.144 0.000 1.169 56 Q CB 0.200 28.844 28.738 -0.156 0.000 1.211 56 Q HN 0.663 nan 8.270 nan 0.000 0.649 57 N N 0.019 118.518 118.700 -0.335 0.000 2.701 57 N HA -0.259 4.481 4.740 0.000 0.000 0.257 57 N C 0.531 175.816 175.510 -0.375 0.000 0.969 57 N CA 1.068 53.788 53.050 -0.551 0.000 0.786 57 N CB -1.301 36.312 38.487 -1.457 0.000 0.917 57 N HN 0.988 nan 8.380 nan 0.000 0.541 58 G N -1.951 106.753 108.800 -0.159 0.000 2.189 58 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 58 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 58 G C 0.580 175.474 174.900 -0.009 0.000 0.975 58 G CA 0.664 45.732 45.100 -0.053 0.000 0.644 58 G HN 0.884 nan 8.290 nan 0.000 0.537 59 G N 0.397 109.181 108.800 -0.027 0.000 2.398 59 G HA2 0.515 4.476 3.960 0.000 0.000 0.246 59 G HA3 0.515 4.476 3.960 0.000 0.000 0.246 59 G C 0.796 175.741 174.900 0.074 0.000 1.289 59 G CA 0.903 46.036 45.100 0.055 0.000 0.869 59 G HN 0.610 nan 8.290 nan 0.000 0.543 60 S N -0.642 115.131 115.700 0.121 0.000 2.688 60 S HA 0.166 4.637 4.470 0.000 0.000 0.248 60 S C 0.313 174.996 174.600 0.138 0.000 1.361 60 S CA 0.530 58.786 58.200 0.093 0.000 0.979 60 S CB 0.349 63.574 63.200 0.043 0.000 0.947 60 S HN 1.054 nan 8.310 nan 0.000 0.545 61 c N 1.499 120.179 118.600 0.133 0.000 3.087 61 c HA 0.376 4.946 4.570 0.000 0.000 0.386 61 c C -0.842 173.337 174.090 0.147 0.000 1.013 61 c CA -0.755 55.680 56.329 0.176 0.000 1.287 61 c CB -0.413 42.146 42.510 0.081 0.000 1.615 61 c HN 0.781 nan 8.230 nan 0.000 0.536 62 K N 3.546 124.095 120.400 0.248 0.000 2.535 62 K HA 0.333 4.653 4.320 0.000 0.000 0.242 62 K C 0.624 177.348 176.600 0.207 0.000 1.210 62 K CA -0.102 56.286 56.287 0.170 0.000 1.178 62 K CB -0.162 32.442 32.500 0.173 0.000 1.778 62 K HN 0.835 nan 8.250 nan 0.000 0.372 63 D N -0.029 120.473 120.400 0.171 0.000 2.341 63 D HA -0.062 4.579 4.640 0.000 0.000 0.235 63 D C -0.121 176.254 176.300 0.126 0.000 1.265 63 D CA 0.367 54.477 54.000 0.182 0.000 0.888 63 D CB 0.630 41.522 40.800 0.154 0.000 1.192 63 D HN 0.295 nan 8.370 nan 0.000 0.462 64 Q N -0.876 118.993 119.800 0.115 0.000 2.668 64 Q HA 0.383 4.724 4.340 0.000 0.000 0.298 64 Q C -0.911 175.128 176.000 0.065 0.000 1.071 64 Q CA -1.174 54.673 55.803 0.074 0.000 0.789 64 Q CB 1.240 30.010 28.738 0.053 0.000 1.497 64 Q HN 0.376 nan 8.270 nan 0.000 0.460 65 L N 2.089 123.339 121.223 0.045 0.000 2.369 65 L HA 0.091 4.431 4.340 0.000 0.000 0.279 65 L C 0.509 177.401 176.870 0.037 0.000 1.108 65 L CA 1.182 56.044 54.840 0.038 0.000 0.852 65 L CB -0.354 41.721 42.059 0.026 0.000 1.169 65 L HN 0.648 nan 8.230 nan 0.000 0.452 66 Q N 0.817 120.644 119.800 0.046 0.000 2.506 66 Q HA -0.186 4.155 4.340 0.000 0.000 0.268 66 Q C -0.023 176.013 176.000 0.059 0.000 1.002 66 Q CA 0.954 56.784 55.803 0.046 0.000 1.052 66 Q CB -1.168 27.586 28.738 0.028 0.000 1.383 66 Q HN 0.717 nan 8.270 nan 0.000 0.537 67 S N -1.901 113.855 115.700 0.093 0.000 2.688 67 S HA 0.613 5.083 4.470 0.000 0.000 0.266 67 S C -2.038 172.682 174.600 0.201 0.000 1.061 67 S CA -0.392 57.874 58.200 0.111 0.000 0.844 67 S CB 1.077 64.275 63.200 -0.004 0.000 1.103 67 S HN 0.441 nan 8.310 nan 0.000 0.471 68 Y N -0.115 120.195 120.300 0.017 0.000 2.705 68 Y HA 0.906 5.456 4.550 0.000 0.000 0.332 68 Y C -0.858 175.061 175.900 0.032 0.000 1.157 68 Y CA -1.339 56.780 58.100 0.031 0.000 1.091 68 Y CB 0.963 39.441 38.460 0.029 0.000 1.301 68 Y HN 0.587 nan 8.280 nan 0.000 0.488 69 I N 1.810 122.508 120.570 0.213 0.000 2.586 69 I HA 0.227 4.398 4.170 0.000 0.000 0.281 69 I C -1.368 174.863 176.117 0.191 0.000 1.145 69 I CA -0.448 60.900 61.300 0.081 0.000 1.073 69 I CB 1.370 39.411 38.000 0.067 0.000 1.238 69 I HN 0.686 nan 8.210 nan 0.000 0.461 70 c N 5.930 124.609 118.600 0.132 0.000 2.566 70 c HA 0.319 4.889 4.570 0.000 0.000 0.393 70 c C 0.140 174.246 174.090 0.025 0.000 1.309 70 c CA -0.116 56.313 56.329 0.167 0.000 1.801 70 c CB -1.036 41.561 42.510 0.145 0.000 2.493 70 c HN 0.353 nan 8.230 nan 0.000 0.575 71 F N 2.396 122.378 119.950 0.052 0.000 2.405 71 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 71 F C 0.845 176.678 175.800 0.054 0.000 1.121 71 F CA -0.269 57.758 58.000 0.045 0.000 1.112 71 F CB 0.444 39.467 39.000 0.038 0.000 1.126 71 F HN 0.557 nan 8.300 nan 0.000 0.481 72 c N 3.889 122.576 118.600 0.144 0.000 2.345 72 c HA 0.628 5.198 4.570 0.000 0.000 0.370 72 c C 0.338 174.546 174.090 0.197 0.000 1.209 72 c CA -1.229 55.199 56.329 0.164 0.000 2.133 72 c CB 1.073 43.672 42.510 0.148 0.000 2.293 72 c HN 0.589 nan 8.230 nan 0.000 0.544 73 L N 1.786 123.177 121.223 0.280 0.000 2.418 73 L HA 0.255 4.595 4.340 0.000 0.000 0.265 73 L C -1.411 175.560 176.870 0.167 0.000 1.143 73 L CA -1.219 53.779 54.840 0.264 0.000 0.809 73 L CB 0.303 42.620 42.059 0.431 0.000 1.124 73 L HN 0.424 nan 8.230 nan 0.000 0.456 74 P HA -0.246 nan 4.420 nan 0.000 0.218 74 P C 0.627 177.877 177.300 -0.084 0.000 1.150 74 P CA 1.480 64.582 63.100 0.003 0.000 0.841 74 P CB 0.221 31.919 31.700 -0.003 0.000 0.784 75 A N -2.971 119.708 122.820 -0.236 0.000 2.507 75 A HA 0.331 4.651 4.320 0.000 0.000 0.270 75 A C -0.092 177.015 177.584 -0.794 0.000 1.318 75 A CA 0.028 51.766 52.037 -0.499 0.000 0.924 75 A CB -0.566 18.056 19.000 -0.631 0.000 1.061 75 A HN 0.009 nan 8.150 nan 0.000 0.516 76 F N -0.436 119.535 119.950 0.035 0.000 2.613 76 F HA 0.571 5.099 4.527 0.001 0.000 0.310 76 F C -0.066 175.730 175.800 -0.006 0.000 1.085 76 F CA -1.021 56.987 58.000 0.013 0.000 0.945 76 F CB 1.803 40.811 39.000 0.013 0.000 1.298 76 F HN 0.356 nan 8.300 nan 0.000 0.455 77 E N 0.557 120.868 120.200 0.184 0.000 2.407 77 E HA 0.768 5.118 4.350 0.000 0.000 0.279 77 E C -0.754 175.872 176.600 0.043 0.000 1.012 77 E CA -1.316 55.131 56.400 0.078 0.000 0.800 77 E CB 2.454 32.177 29.700 0.037 0.000 1.276 77 E HN 1.084 nan 8.360 nan 0.000 0.452 78 G N 0.820 109.625 108.800 0.009 0.000 2.340 78 G HA2 -0.109 3.852 3.960 0.000 0.000 0.527 78 G HA3 -0.109 3.852 3.960 0.000 0.000 0.527 78 G C -0.086 174.803 174.900 -0.017 0.000 1.381 78 G CA -0.263 44.833 45.100 -0.008 0.000 1.001 78 G HN 0.623 nan 8.290 nan 0.000 0.626 79 R N -0.137 120.349 120.500 -0.025 0.000 2.120 79 R HA -0.010 4.330 4.340 0.000 0.000 0.234 79 R C 1.293 177.622 176.300 0.048 0.000 1.123 79 R CA 1.930 58.008 56.100 -0.038 0.000 0.975 79 R CB -0.251 30.011 30.300 -0.064 0.000 0.866 79 R HN 0.563 nan 8.270 nan 0.000 0.446 80 N N -1.054 117.681 118.700 0.057 0.000 2.282 80 N HA 0.132 4.872 4.740 0.000 0.000 0.240 80 N C -0.493 175.016 175.510 -0.001 0.000 1.182 80 N CA -0.096 53.000 53.050 0.077 0.000 0.874 80 N CB 0.777 39.303 38.487 0.065 0.000 1.126 80 N HN 0.134 nan 8.380 nan 0.000 0.516 81 c N 2.114 120.715 118.600 0.001 0.000 4.205 81 c HA -0.188 4.382 4.570 0.000 0.000 0.289 81 c C 2.456 176.489 174.090 -0.095 0.000 1.477 81 c CA 1.218 57.540 56.329 -0.011 0.000 2.008 81 c CB -2.021 40.470 42.510 -0.032 0.000 1.303 81 c HN 0.654 nan 8.230 nan 0.000 0.796 82 E N 0.910 121.054 120.200 -0.093 0.000 2.085 82 E HA -0.171 4.179 4.350 0.000 0.000 0.194 82 E C 0.559 177.023 176.600 -0.226 0.000 0.994 82 E CA 1.819 58.124 56.400 -0.158 0.000 0.801 82 E CB -0.697 28.951 29.700 -0.086 0.000 0.743 82 E HN 0.680 nan 8.360 nan 0.000 0.453 83 T N 3.049 117.549 114.554 -0.091 0.000 2.853 83 T HA 0.056 4.406 4.350 0.000 0.000 0.298 83 T C -0.124 174.604 174.700 0.047 0.000 0.978 83 T CA -0.094 61.976 62.100 -0.050 0.000 1.152 83 T CB 0.188 69.065 68.868 0.015 0.000 0.914 83 T HN 0.181 nan 8.240 nan 0.000 0.539 84 H N 3.522 122.716 119.070 0.208 0.000 2.911 84 H HA 0.162 4.718 4.556 0.000 0.000 0.273 84 H C 1.177 176.519 175.328 0.023 0.000 1.157 84 H CA -0.336 55.822 56.048 0.183 0.000 1.402 84 H CB 0.678 30.538 29.762 0.163 0.000 1.463 84 H HN 0.675 nan 8.280 nan 0.000 0.475 85 K N 2.123 122.537 120.400 0.023 0.000 2.444 85 K HA -0.177 4.144 4.320 0.000 0.000 0.200 85 K C 0.198 176.790 176.600 -0.012 0.000 1.045 85 K CA 1.449 57.722 56.287 -0.022 0.000 0.934 85 K CB 0.335 32.779 32.500 -0.092 0.000 0.756 85 K HN 0.600 nan 8.250 nan 0.000 0.477 86 D N 0.335 120.737 120.400 0.003 0.000 2.188 86 D HA -0.076 4.564 4.640 0.000 0.000 0.239 86 D C -0.001 176.318 176.300 0.031 0.000 1.059 86 D CA 0.508 54.506 54.000 -0.003 0.000 0.931 86 D CB -0.160 40.622 40.800 -0.030 0.000 1.011 86 D HN -0.035 nan 8.370 nan 0.000 0.424 87 D N 1.006 121.440 120.400 0.056 0.000 3.572 87 D HA -0.080 4.560 4.640 0.000 0.000 0.255 87 D C 0.056 176.393 176.300 0.062 0.000 1.330 87 D CA 0.734 54.772 54.000 0.063 0.000 1.584 87 D CB -0.055 40.811 40.800 0.109 0.000 1.218 87 D HN 0.162 nan 8.370 nan 0.000 0.598 88 Q N 0.278 120.100 119.800 0.037 0.000 1.720 88 Q HA 0.028 4.368 4.340 0.000 0.000 0.164 88 Q C -0.083 175.927 176.000 0.017 0.000 0.781 88 Q CA -0.337 55.484 55.803 0.029 0.000 0.818 88 Q CB -0.282 28.473 28.738 0.027 0.000 1.228 88 Q HN 0.272 nan 8.270 nan 0.000 0.376 89 L N 3.632 124.863 121.223 0.015 0.000 2.400 89 L HA 0.253 4.594 4.340 0.000 0.000 0.262 89 L C -0.129 176.746 176.870 0.009 0.000 1.309 89 L CA 0.282 55.128 54.840 0.010 0.000 1.186 89 L CB -0.624 41.442 42.059 0.011 0.000 1.375 89 L HN 0.129 nan 8.230 nan 0.000 0.433 90 I N -1.533 119.039 120.570 0.005 0.000 2.647 90 I HA 0.305 4.475 4.170 0.000 0.000 0.295 90 I C 1.031 177.145 176.117 -0.006 0.000 1.078 90 I CA -0.997 60.302 61.300 -0.002 0.000 1.048 90 I CB 1.338 39.338 38.000 0.001 0.000 1.239 90 I HN 0.057 nan 8.210 nan 0.000 0.421 91 c N 2.662 121.254 118.600 -0.014 0.000 2.398 91 c HA -0.165 4.405 4.570 0.000 0.000 0.279 91 c C 2.625 176.712 174.090 -0.005 0.000 1.250 91 c CA 1.277 57.600 56.329 -0.011 0.000 1.786 91 c CB -0.938 41.560 42.510 -0.021 0.000 2.018 91 c HN 0.801 nan 8.230 nan 0.000 0.494 92 V N 1.652 121.562 119.914 -0.007 0.000 2.626 92 V HA -0.143 3.977 4.120 0.000 0.000 0.252 92 V C 2.244 178.337 176.094 -0.002 0.000 1.067 92 V CA 2.270 64.568 62.300 -0.004 0.000 1.081 92 V CB -0.717 31.104 31.823 -0.004 0.000 0.686 92 V HN 0.613 nan 8.190 nan 0.000 0.468 93 N N 1.290 119.989 118.700 -0.001 0.000 2.014 93 N HA -0.169 4.572 4.740 0.000 0.000 0.194 93 N C 1.053 176.562 175.510 -0.001 0.000 1.083 93 N CA 2.245 55.295 53.050 0.000 0.000 0.870 93 N CB -0.157 38.331 38.487 0.002 0.000 1.061 93 N HN 0.592 nan 8.380 nan 0.000 0.427 94 E N -0.106 120.092 120.200 -0.002 0.000 3.935 94 E HA 0.251 4.601 4.350 0.000 0.000 0.226 94 E C -0.948 175.650 176.600 -0.004 0.000 1.220 94 E CA -0.175 56.223 56.400 -0.004 0.000 1.226 94 E CB -0.813 28.883 29.700 -0.006 0.000 1.237 94 E HN 0.397 nan 8.360 nan 0.000 0.417 95 N N 1.787 120.486 118.700 -0.000 0.000 2.714 95 N HA -0.259 4.482 4.740 0.000 0.000 0.250 95 N C 0.856 176.367 175.510 0.002 0.000 1.117 95 N CA 1.815 54.867 53.050 0.004 0.000 0.719 95 N CB -1.088 37.399 38.487 -0.001 0.000 1.081 95 N HN 0.702 nan 8.380 nan 0.000 0.557 96 G N -2.080 106.720 108.800 0.000 0.000 2.186 96 G HA2 -0.102 3.858 3.960 0.000 0.000 0.266 96 G HA3 -0.102 3.858 3.960 0.000 0.000 0.266 96 G C 1.644 176.544 174.900 0.000 0.000 0.982 96 G CA 1.156 46.256 45.100 0.000 0.000 0.670 96 G HN 1.776 nan 8.290 nan 0.000 0.533 97 G N -2.401 106.397 108.800 -0.004 0.000 2.213 97 G HA2 -0.167 3.793 3.960 0.000 0.000 0.236 97 G HA3 -0.167 3.793 3.960 0.000 0.000 0.236 97 G C 0.855 175.749 174.900 -0.010 0.000 0.991 97 G CA 0.559 45.655 45.100 -0.006 0.000 0.629 97 G HN 1.586 nan 8.290 nan 0.000 0.517 98 c N 0.852 119.446 118.600 -0.009 0.000 2.700 98 c HA 0.448 5.018 4.570 0.000 0.000 0.397 98 c C 1.945 176.010 174.090 -0.041 0.000 1.301 98 c CA 0.472 56.789 56.329 -0.019 0.000 2.219 98 c CB 1.246 43.751 42.510 -0.008 0.000 2.699 98 c HN 0.561 nan 8.230 nan 0.000 0.669 99 E N -0.246 119.916 120.200 -0.064 0.000 2.170 99 E HA -0.075 4.275 4.350 0.000 0.000 0.191 99 E C 1.286 177.790 176.600 -0.160 0.000 0.981 99 E CA 1.160 57.504 56.400 -0.092 0.000 0.830 99 E CB 0.267 29.915 29.700 -0.088 0.000 0.775 99 E HN 0.766 nan 8.360 nan 0.000 0.470 100 Q N -1.280 118.392 119.800 -0.213 0.000 1.989 100 Q HA 0.156 4.497 4.340 0.000 0.000 0.166 100 Q C -0.280 175.555 176.000 -0.276 0.000 0.536 100 Q CA -0.436 55.128 55.803 -0.398 0.000 0.651 100 Q CB 0.396 28.723 28.738 -0.685 0.000 1.468 100 Q HN 0.029 nan 8.270 nan 0.000 0.350 101 Y N 0.282 120.562 120.300 -0.034 0.000 2.307 101 Y HA 0.419 4.970 4.550 0.001 0.000 0.324 101 Y C -0.096 175.791 175.900 -0.022 0.000 1.238 101 Y CA -1.692 56.395 58.100 -0.021 0.000 1.280 101 Y CB 1.179 39.635 38.460 -0.007 0.000 1.248 101 Y HN 0.302 nan 8.280 nan 0.000 0.508 102 c N 1.571 120.270 118.600 0.165 0.000 2.608 102 c HA 0.785 5.355 4.570 0.000 0.000 0.325 102 c C -0.949 173.135 174.090 -0.009 0.000 1.147 102 c CA -0.394 55.968 56.329 0.055 0.000 1.359 102 c CB 0.257 42.786 42.510 0.033 0.000 1.912 102 c HN 0.803 nan 8.230 nan 0.000 0.466 103 S N 4.536 120.194 115.700 -0.070 0.000 2.605 103 S HA 0.435 4.905 4.470 0.000 0.000 0.308 103 S C -0.923 173.460 174.600 -0.362 0.000 1.113 103 S CA -0.458 57.617 58.200 -0.208 0.000 1.049 103 S CB 1.081 64.138 63.200 -0.240 0.000 1.001 103 S HN 0.814 nan 8.310 nan 0.000 0.480 104 D N 1.985 122.208 120.400 -0.294 0.000 2.344 104 D HA 0.309 4.949 4.640 0.000 0.000 0.244 104 D C -0.267 175.784 176.300 -0.415 0.000 1.134 104 D CA 0.223 54.081 54.000 -0.236 0.000 0.930 104 D CB 0.552 41.289 40.800 -0.105 0.000 1.175 104 D HN 0.486 nan 8.370 nan 0.000 0.437 105 H N -0.523 118.552 119.070 0.008 0.000 2.961 105 H HA 0.234 4.790 4.556 0.000 0.000 0.371 105 H C -0.444 174.888 175.328 0.006 0.000 1.190 105 H CA -0.431 55.620 56.048 0.006 0.000 1.138 105 H CB 1.479 31.245 29.762 0.007 0.000 1.816 105 H HN 0.121 nan 8.280 nan 0.000 0.551 106 T N 1.020 115.668 114.554 0.157 0.000 2.817 106 T HA 0.212 4.562 4.350 0.000 0.000 0.295 106 T C 1.309 176.047 174.700 0.064 0.000 0.958 106 T CA 0.651 62.800 62.100 0.081 0.000 1.157 106 T CB 0.174 69.077 68.868 0.058 0.000 0.898 106 T HN 0.853 nan 8.240 nan 0.000 0.536 107 G N 2.825 111.654 108.800 0.048 0.000 2.309 107 G HA2 -0.252 3.708 3.960 0.000 0.000 0.286 107 G HA3 -0.252 3.708 3.960 0.000 0.000 0.286 107 G C 0.332 175.252 174.900 0.034 0.000 1.002 107 G CA 0.840 45.961 45.100 0.034 0.000 0.786 107 G HN 1.055 nan 8.290 nan 0.000 0.511 108 T N -1.559 113.029 114.554 0.056 0.000 2.923 108 T HA 0.502 4.852 4.350 0.000 0.000 0.311 108 T C 0.053 174.804 174.700 0.084 0.000 1.183 108 T CA -0.142 61.988 62.100 0.051 0.000 1.020 108 T CB 1.256 70.135 68.868 0.018 0.000 1.165 108 T HN 0.452 nan 8.240 nan 0.000 0.482 109 K N 2.536 122.973 120.400 0.062 0.000 2.569 109 K HA -0.017 4.303 4.320 0.000 0.000 0.280 109 K C 0.579 177.253 176.600 0.124 0.000 0.984 109 K CA -0.083 56.245 56.287 0.069 0.000 1.064 109 K CB 0.338 32.865 32.500 0.046 0.000 0.866 109 K HN 0.685 nan 8.250 nan 0.000 0.492 110 R N 1.692 122.246 120.500 0.089 0.000 2.734 110 R HA 0.068 4.409 4.340 0.000 0.000 0.266 110 R C -0.552 175.814 176.300 0.110 0.000 1.044 110 R CA -0.076 56.069 56.100 0.074 0.000 1.128 110 R CB 0.495 30.802 30.300 0.012 0.000 1.010 110 R HN 0.535 nan 8.270 nan 0.000 0.461 111 S N 0.668 116.435 115.700 0.111 0.000 2.537 111 S HA 0.621 5.091 4.470 0.000 0.000 0.301 111 S C -0.427 174.213 174.600 0.067 0.000 1.092 111 S CA -1.000 57.276 58.200 0.128 0.000 1.048 111 S CB 1.110 64.464 63.200 0.256 0.000 1.053 111 S HN 0.656 nan 8.310 nan 0.000 0.501 112 c N 2.073 120.712 118.600 0.065 0.000 2.397 112 c HA 0.823 5.393 4.570 0.000 0.000 0.343 112 c C 0.443 174.575 174.090 0.068 0.000 1.188 112 c CA -0.710 55.651 56.329 0.053 0.000 1.992 112 c CB 0.937 43.465 42.510 0.029 0.000 2.358 112 c HN 0.983 nan 8.230 nan 0.000 0.518 113 R N 0.535 121.085 120.500 0.084 0.000 2.799 113 R HA 0.708 5.048 4.340 0.000 0.000 0.270 113 R C -1.529 174.810 176.300 0.065 0.000 1.010 113 R CA -0.479 55.684 56.100 0.105 0.000 0.916 113 R CB 1.417 31.812 30.300 0.159 0.000 1.228 113 R HN 0.686 nan 8.270 nan 0.000 0.469 114 c N -0.009 118.630 118.600 0.066 0.000 2.595 114 c HA 0.433 5.003 4.570 0.000 0.000 0.338 114 c C 0.251 174.379 174.090 0.063 0.000 1.219 114 c CA -0.717 55.593 56.329 -0.031 0.000 1.811 114 c CB 1.251 43.787 42.510 0.043 0.000 2.313 114 c HN 0.682 nan 8.230 nan 0.000 0.499 115 H N 0.871 119.828 119.070 -0.188 0.000 2.679 115 H HA 0.037 4.594 4.556 0.001 0.000 0.369 115 H C 0.984 176.446 175.328 0.224 0.000 1.178 115 H CA 0.694 56.781 56.048 0.066 0.000 1.419 115 H CB 0.735 30.420 29.762 -0.128 0.000 1.458 115 H HN 0.766 nan 8.280 nan 0.000 0.605 116 E N 1.847 121.725 120.200 -0.537 0.000 2.396 116 E HA -0.213 4.137 4.350 0.000 0.000 0.209 116 E C 1.006 177.639 176.600 0.055 0.000 1.056 116 E CA 1.173 57.424 56.400 -0.248 0.000 0.851 116 E CB -0.029 29.432 29.700 -0.399 0.000 0.754 116 E HN 0.725 nan 8.360 nan 0.000 0.504 117 G N -1.236 107.733 108.800 0.281 0.000 3.979 117 G HA2 0.215 4.176 3.960 0.000 0.000 0.287 117 G HA3 0.215 4.176 3.960 0.000 0.000 0.287 117 G C -0.430 174.521 174.900 0.085 0.000 1.011 117 G CA -0.407 44.801 45.100 0.179 0.000 0.818 117 G HN -0.021 nan 8.290 nan 0.000 0.470 118 Y N -0.002 120.332 120.300 0.056 0.000 2.732 118 Y HA 0.799 5.349 4.550 -0.000 0.000 0.327 118 Y C 0.379 176.290 175.900 0.019 0.000 1.162 118 Y CA -1.495 56.625 58.100 0.033 0.000 1.238 118 Y CB 1.865 40.343 38.460 0.029 0.000 1.443 118 Y HN -0.016 nan 8.280 nan 0.000 0.584 119 S N 0.351 116.171 115.700 0.200 0.000 2.536 119 S HA 0.453 4.924 4.470 0.000 0.000 0.271 119 S C -2.053 172.604 174.600 0.096 0.000 1.134 119 S CA -0.631 57.634 58.200 0.107 0.000 0.897 119 S CB 0.827 64.061 63.200 0.056 0.000 1.094 119 S HN 0.524 nan 8.310 nan 0.000 0.473 120 L N 6.336 127.599 121.223 0.067 0.000 2.342 120 L HA 0.465 4.805 4.340 0.000 0.000 0.285 120 L C -0.064 176.828 176.870 0.036 0.000 1.095 120 L CA 0.018 54.887 54.840 0.048 0.000 0.843 120 L CB -0.385 41.699 42.059 0.041 0.000 1.201 120 L HN 0.731 nan 8.230 nan 0.000 0.445 121 L N 4.222 125.465 121.223 0.034 0.000 2.424 121 L HA -0.069 4.272 4.340 0.000 0.000 0.274 121 L C 1.864 178.745 176.870 0.018 0.000 1.284 121 L CA 0.474 55.328 54.840 0.024 0.000 0.819 121 L CB -0.081 41.990 42.059 0.021 0.000 1.081 121 L HN 0.821 nan 8.230 nan 0.000 0.577 122 A N 0.519 123.347 122.820 0.014 0.000 2.015 122 A HA -0.176 4.144 4.320 0.000 0.000 0.219 122 A C 1.608 179.198 177.584 0.010 0.000 1.163 122 A CA 1.506 53.550 52.037 0.011 0.000 0.646 122 A CB -0.733 18.272 19.000 0.008 0.000 0.806 122 A HN 0.948 nan 8.150 nan 0.000 0.448 123 D N -1.886 118.519 120.400 0.009 0.000 2.378 123 D HA 0.223 4.863 4.640 0.000 0.000 0.227 123 D C 1.231 177.536 176.300 0.009 0.000 1.012 123 D CA 0.990 54.994 54.000 0.007 0.000 0.905 123 D CB -0.695 40.108 40.800 0.005 0.000 0.895 123 D HN 0.726 nan 8.370 nan 0.000 0.532 124 G N -0.346 108.462 108.800 0.013 0.000 2.184 124 G HA2 -0.304 3.657 3.960 0.000 0.000 0.264 124 G HA3 -0.304 3.657 3.960 0.000 0.000 0.264 124 G C 0.875 175.785 174.900 0.016 0.000 0.975 124 G CA 1.118 46.228 45.100 0.017 0.000 0.642 124 G HN 1.144 nan 8.290 nan 0.000 0.536 125 V N -3.908 116.012 119.914 0.009 0.000 3.392 125 V HA 0.663 4.783 4.120 0.000 0.000 0.294 125 V C 0.526 176.614 176.094 -0.009 0.000 1.561 125 V CA 0.895 63.196 62.300 0.001 0.000 1.056 125 V CB 0.664 32.487 31.823 -0.001 0.000 0.882 125 V HN 0.470 nan 8.190 nan 0.000 0.440 126 S N 0.605 116.304 115.700 -0.001 0.000 2.549 126 S HA 0.726 5.196 4.470 0.000 0.000 0.297 126 S C -0.372 174.236 174.600 0.013 0.000 1.115 126 S CA -0.296 57.904 58.200 -0.001 0.000 1.059 126 S CB 1.653 64.857 63.200 0.007 0.000 1.046 126 S HN 0.585 nan 8.310 nan 0.000 0.506 127 c N 1.711 120.322 118.600 0.018 0.000 2.456 127 c HA 0.856 5.426 4.570 0.000 0.000 0.325 127 c C 0.641 174.840 174.090 0.181 0.000 1.217 127 c CA -0.642 55.738 56.329 0.084 0.000 1.687 127 c CB 1.194 43.701 42.510 -0.005 0.000 2.270 127 c HN 0.843 nan 8.230 nan 0.000 0.499 128 T N 2.650 117.328 114.554 0.207 0.000 2.893 128 T HA 0.579 4.929 4.350 0.000 0.000 0.291 128 T C -2.971 171.736 174.700 0.012 0.000 1.028 128 T CA -1.475 60.699 62.100 0.123 0.000 0.995 128 T CB 1.524 70.418 68.868 0.043 0.000 1.051 128 T HN 0.379 nan 8.240 nan 0.000 0.470 129 P HA 0.223 nan 4.420 nan 0.000 0.276 129 P C 0.335 177.499 177.300 -0.225 0.000 1.230 129 P CA -0.175 62.669 63.100 -0.428 0.000 0.776 129 P CB 0.605 32.087 31.700 -0.364 0.000 0.888 130 T N -0.979 113.447 114.554 -0.214 0.000 3.134 130 T HA 0.382 4.732 4.350 0.000 0.000 0.260 130 T C 0.361 174.999 174.700 -0.104 0.000 1.027 130 T CA -0.264 61.771 62.100 -0.109 0.000 0.913 130 T CB -0.669 68.166 68.868 -0.056 0.000 1.046 130 T HN 0.264 nan 8.240 nan 0.000 0.553 131 V N -3.165 116.662 119.914 -0.145 0.000 3.181 131 V HA 0.595 4.715 4.120 0.000 0.000 0.308 131 V C 1.037 177.044 176.094 -0.146 0.000 1.214 131 V CA -1.071 61.163 62.300 -0.109 0.000 1.053 131 V CB 1.888 33.669 31.823 -0.070 0.000 1.069 131 V HN 0.095 nan 8.190 nan 0.000 0.441 132 E N 0.382 120.496 120.200 -0.144 0.000 2.007 132 E HA -0.088 4.262 4.350 0.000 0.000 0.194 132 E C -0.163 176.206 176.600 -0.384 0.000 0.999 132 E CA 1.736 57.957 56.400 -0.298 0.000 0.811 132 E CB -0.063 29.438 29.700 -0.331 0.000 0.762 132 E HN 0.761 nan 8.360 nan 0.000 0.450 133 Y N 1.695 121.970 120.300 -0.042 0.000 2.958 133 Y HA 0.300 4.850 4.550 -0.000 0.000 0.336 133 Y C -2.026 173.855 175.900 -0.033 0.000 1.160 133 Y CA -2.431 55.650 58.100 -0.032 0.000 1.292 133 Y CB 0.576 39.029 38.460 -0.013 0.000 1.306 133 Y HN 0.139 nan 8.280 nan 0.000 0.547 134 P HA 0.104 nan 4.420 nan 0.000 0.275 134 P C 0.202 177.571 177.300 0.114 0.000 1.227 134 P CA -0.375 62.721 63.100 -0.007 0.000 0.781 134 P CB 1.013 32.524 31.700 -0.314 0.000 0.906 135 C N 0.131 119.534 119.300 0.172 0.000 2.746 135 C HA 0.441 4.901 4.460 0.000 0.000 0.403 135 C C 1.735 176.797 174.990 0.121 0.000 1.270 135 C CA 0.469 59.567 59.018 0.133 0.000 1.978 135 C CB -1.439 26.364 27.740 0.105 0.000 2.724 135 C HN 1.018 nan 8.230 nan 0.000 0.678 136 G N 1.250 110.084 108.800 0.057 0.000 2.187 136 G HA2 -0.201 3.759 3.960 0.000 0.000 0.261 136 G HA3 -0.201 3.759 3.960 0.000 0.000 0.261 136 G C -0.132 174.806 174.900 0.063 0.000 1.000 136 G CA 0.707 45.828 45.100 0.034 0.000 0.718 136 G HN 0.915 nan 8.290 nan 0.000 0.519 137 K N 0.023 120.475 120.400 0.087 0.000 2.376 137 K HA 0.527 4.847 4.320 0.000 0.000 0.257 137 K C 0.172 176.816 176.600 0.073 0.000 0.939 137 K CA -0.851 55.485 56.287 0.081 0.000 0.809 137 K CB 1.708 34.261 32.500 0.089 0.000 1.121 137 K HN 0.210 nan 8.250 nan 0.000 0.425 138 I N 5.628 126.231 120.570 0.055 0.000 2.281 138 I HA 0.089 4.259 4.170 0.000 0.000 0.293 138 I C -1.452 174.702 176.117 0.061 0.000 1.085 138 I CA -1.998 59.333 61.300 0.052 0.000 1.257 138 I CB 0.818 38.837 38.000 0.033 0.000 1.430 138 I HN 0.260 nan 8.210 nan 0.000 0.489 139 P HA -0.259 nan 4.420 nan 0.000 0.215 139 P C 1.798 179.139 177.300 0.069 0.000 1.163 139 P CA 1.703 64.870 63.100 0.112 0.000 0.894 139 P CB 0.070 31.906 31.700 0.227 0.000 0.791 140 I N -3.448 117.157 120.570 0.058 0.000 2.099 140 I HA -0.263 3.908 4.170 0.000 0.000 0.239 140 I C 2.182 178.315 176.117 0.027 0.000 1.066 140 I CA 1.949 63.272 61.300 0.038 0.000 1.324 140 I CB -1.510 36.507 38.000 0.029 0.000 1.037 140 I HN -0.132 nan 8.210 nan 0.000 0.401 141 L N 0.479 121.717 121.223 0.024 0.000 1.989 141 L HA -0.126 4.214 4.340 0.000 0.000 0.211 141 L C 1.882 178.762 176.870 0.016 0.000 1.071 141 L CA 1.080 55.931 54.840 0.018 0.000 0.749 141 L CB -0.978 41.091 42.059 0.017 0.000 0.890 141 L HN 0.340 nan 8.230 nan 0.000 0.431 142 E N 0.000 120.212 120.200 0.019 0.000 2.725 142 E HA 0.000 4.350 4.350 0.000 0.000 0.291 142 E CA 0.000 56.407 56.400 0.012 0.000 0.976 142 E CB 0.000 29.707 29.700 0.011 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440