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 2pbc_1_B DATA FIRST_RESID 41 DATA SEQUENCE GSPIKSRKGD VLHMHYTGKL EDGTEFDSSL PQNQPFVFSL GTGQVIKGWD DATA SEQUENCE QGLLGMCEGE KRKLVIPSEL GYGERGAPPK IPGGATLVFE VELLKIERR 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 41 G C 0.000 174.896 174.900 -0.007 0.000 0.946 41 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 42 S N 0.365 116.061 115.700 -0.008 0.000 2.548 42 S HA 0.854 5.324 4.470 0.000 0.000 0.286 42 S C -2.619 171.974 174.600 -0.010 0.000 1.098 42 S CA -1.133 57.062 58.200 -0.008 0.000 0.930 42 S CB 1.782 64.977 63.200 -0.008 0.000 1.070 42 S HN 0.773 nan 8.310 nan 0.000 0.480 43 P HA 0.300 nan 4.420 nan 0.000 0.269 43 P C 0.149 177.440 177.300 -0.015 0.000 1.215 43 P CA -0.586 62.505 63.100 -0.014 0.000 0.780 43 P CB 0.159 31.851 31.700 -0.014 0.000 0.898 44 I N -0.978 119.582 120.570 -0.018 0.000 3.004 44 I HA 0.365 4.535 4.170 0.000 0.000 0.287 44 I C 0.294 176.399 176.117 -0.019 0.000 1.144 44 I CA -0.717 60.572 61.300 -0.018 0.000 1.353 44 I CB 0.405 38.392 38.000 -0.021 0.000 1.417 44 I HN 0.394 nan 8.210 nan 0.000 0.602 45 K N 2.414 122.803 120.400 -0.019 0.000 2.435 45 K HA 0.491 4.811 4.320 0.000 0.000 0.251 45 K C -0.709 175.878 176.600 -0.022 0.000 0.954 45 K CA -0.686 55.589 56.287 -0.019 0.000 0.820 45 K CB 1.739 34.230 32.500 -0.015 0.000 1.292 45 K HN 0.804 nan 8.250 nan 0.000 0.436 46 S N 1.975 117.660 115.700 -0.026 0.000 2.549 46 S HA 0.141 4.611 4.470 0.000 0.000 0.286 46 S C -0.020 174.566 174.600 -0.023 0.000 1.314 46 S CA -0.511 57.670 58.200 -0.032 0.000 1.062 46 S CB 0.098 63.275 63.200 -0.038 0.000 0.865 46 S HN 0.856 nan 8.310 nan 0.000 0.498 47 R N 1.027 121.512 120.500 -0.024 0.000 2.781 47 R HA 0.482 4.822 4.340 0.000 0.000 0.269 47 R C -1.124 175.169 176.300 -0.012 0.000 1.025 47 R CA -1.232 54.860 56.100 -0.014 0.000 0.914 47 R CB 0.983 31.276 30.300 -0.011 0.000 1.236 47 R HN 0.628 nan 8.270 nan 0.000 0.465 48 K N 0.062 120.462 120.400 -0.000 0.000 2.511 48 K HA 0.048 4.368 4.320 0.000 0.000 0.280 48 K C 0.591 177.189 176.600 -0.004 0.000 1.008 48 K CA 2.105 58.396 56.287 0.007 0.000 1.050 48 K CB -0.022 32.485 32.500 0.012 0.000 0.889 48 K HN 0.860 nan 8.250 nan 0.000 0.484 49 G N 3.184 111.981 108.800 -0.005 0.000 2.234 49 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 49 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 49 G C -0.234 174.643 174.900 -0.038 0.000 0.997 49 G CA 0.086 45.177 45.100 -0.014 0.000 0.623 49 G HN 0.712 nan 8.290 nan 0.000 0.514 50 D N 0.548 120.916 120.400 -0.054 0.000 2.399 50 D HA 0.415 5.055 4.640 0.000 0.000 0.241 50 D C 0.654 176.871 176.300 -0.138 0.000 1.133 50 D CA 0.119 54.072 54.000 -0.080 0.000 0.890 50 D CB 1.665 42.417 40.800 -0.080 0.000 1.201 50 D HN 0.161 nan 8.370 nan 0.000 0.432 51 V N 3.263 123.104 119.914 -0.122 0.000 2.432 51 V HA 0.270 4.390 4.120 0.000 0.000 0.275 51 V C 0.389 176.377 176.094 -0.177 0.000 1.043 51 V CA -0.475 61.720 62.300 -0.175 0.000 0.925 51 V CB 0.834 32.604 31.823 -0.089 0.000 0.985 51 V HN 0.255 nan 8.190 nan 0.000 0.466 52 L N 5.022 126.010 121.223 -0.390 0.000 2.342 52 L HA 0.606 4.946 4.340 0.000 0.000 0.271 52 L C -0.343 176.459 176.870 -0.113 0.000 1.008 52 L CA -0.711 53.978 54.840 -0.252 0.000 0.818 52 L CB 1.802 43.585 42.059 -0.461 0.000 1.296 52 L HN 0.586 nan 8.230 nan 0.000 0.427 53 H N 4.191 123.214 119.070 -0.079 0.000 2.581 53 H HA 0.449 5.005 4.556 0.001 0.000 0.308 53 H C -0.886 174.476 175.328 0.057 0.000 1.040 53 H CA -0.404 55.645 56.048 0.000 0.000 1.231 53 H CB 2.169 31.908 29.762 -0.037 0.000 1.396 53 H HN 0.417 nan 8.280 nan 0.000 0.467 54 M N 3.791 123.558 119.600 0.279 0.000 2.213 54 M HA 0.212 4.692 4.480 0.000 0.000 0.286 54 M C -1.285 175.229 176.300 0.355 0.000 1.008 54 M CA -0.685 54.789 55.300 0.289 0.000 0.937 54 M CB 1.735 34.549 32.600 0.356 0.000 1.600 54 M HN 0.610 nan 8.290 nan 0.000 0.450 55 H N 3.694 122.935 119.070 0.285 0.000 2.551 55 H HA 0.464 5.020 4.556 -0.000 0.000 0.358 55 H C -1.399 174.121 175.328 0.321 0.000 1.151 55 H CA 0.620 56.817 56.048 0.249 0.000 1.374 55 H CB 0.861 30.696 29.762 0.121 0.000 1.473 55 H HN 0.692 nan 8.280 nan 0.000 0.574 56 Y N -1.741 118.777 120.300 0.363 0.000 2.592 56 Y HA 0.486 5.035 4.550 -0.000 0.000 0.334 56 Y C -1.399 174.640 175.900 0.230 0.000 1.136 56 Y CA -0.928 57.364 58.100 0.319 0.000 1.042 56 Y CB 0.974 39.751 38.460 0.527 0.000 1.325 56 Y HN 0.378 nan 8.280 nan 0.000 0.457 57 T N 2.007 116.713 114.554 0.253 0.000 2.921 57 T HA 0.698 5.048 4.350 0.000 0.000 0.297 57 T C -0.499 174.194 174.700 -0.011 0.000 1.013 57 T CA -0.467 61.641 62.100 0.014 0.000 0.990 57 T CB 1.503 70.328 68.868 -0.072 0.000 1.023 57 T HN 1.144 nan 8.240 nan 0.000 0.447 58 G N 2.369 110.904 108.800 -0.442 0.000 2.470 58 G HA2 0.704 4.664 3.960 0.000 0.000 0.320 58 G HA3 0.704 4.664 3.960 0.000 0.000 0.320 58 G C -1.059 173.085 174.900 -1.260 0.000 1.245 58 G CA -0.684 43.701 45.100 -1.191 0.000 0.935 58 G HN 0.545 nan 8.290 nan 0.000 0.476 59 K N 1.290 121.356 120.400 -0.556 0.000 2.328 59 K HA 0.521 4.841 4.320 0.000 0.000 0.246 59 K C -0.730 175.982 176.600 0.187 0.000 0.955 59 K CA -0.901 55.302 56.287 -0.139 0.000 0.817 59 K CB 2.278 34.724 32.500 -0.090 0.000 1.208 59 K HN 0.166 nan 8.250 nan 0.000 0.432 60 L N 1.740 123.100 121.223 0.229 0.000 2.479 60 L HA 0.147 4.487 4.340 0.000 0.000 0.249 60 L C 1.667 178.579 176.870 0.070 0.000 1.178 60 L CA 0.457 55.382 54.840 0.143 0.000 0.811 60 L CB 0.330 42.450 42.059 0.100 0.000 1.187 60 L HN 0.743 nan 8.230 nan 0.000 0.480 61 E N 0.071 120.299 120.200 0.047 0.000 2.265 61 E HA -0.202 4.148 4.350 0.000 0.000 0.196 61 E C 0.604 177.219 176.600 0.025 0.000 0.996 61 E CA 1.107 57.527 56.400 0.033 0.000 0.832 61 E CB 0.166 29.882 29.700 0.026 0.000 0.756 61 E HN 0.680 nan 8.360 nan 0.000 0.491 62 D N -1.216 119.199 120.400 0.024 0.000 2.349 62 D HA 0.001 4.641 4.640 0.000 0.000 0.224 62 D C 1.238 177.547 176.300 0.015 0.000 1.029 62 D CA 0.797 54.807 54.000 0.017 0.000 0.879 62 D CB 0.254 41.063 40.800 0.015 0.000 0.906 62 D HN 0.185 nan 8.370 nan 0.000 0.528 63 G N -0.592 108.219 108.800 0.017 0.000 2.195 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 63 G C 0.438 175.338 174.900 0.001 0.000 0.984 63 G CA 0.215 45.319 45.100 0.006 0.000 0.633 63 G HN 0.441 nan 8.290 nan 0.000 0.525 64 T N 1.466 116.031 114.554 0.018 0.000 2.829 64 T HA 0.348 4.698 4.350 0.000 0.000 0.293 64 T C 0.442 175.151 174.700 0.015 0.000 0.970 64 T CA 0.612 62.725 62.100 0.022 0.000 1.168 64 T CB 1.137 70.031 68.868 0.043 0.000 0.911 64 T HN 0.462 nan 8.240 nan 0.000 0.535 65 E N 2.943 123.123 120.200 -0.034 0.000 2.299 65 E HA 0.126 4.476 4.350 0.000 0.000 0.272 65 E C 0.411 176.972 176.600 -0.065 0.000 1.043 65 E CA -0.430 55.898 56.400 -0.121 0.000 0.895 65 E CB 0.284 29.908 29.700 -0.126 0.000 1.011 65 E HN 0.734 nan 8.360 nan 0.000 0.432 66 F N 2.288 122.207 119.950 -0.052 0.000 2.714 66 F HA 0.421 4.948 4.527 0.000 0.000 0.294 66 F C 0.107 175.900 175.800 -0.012 0.000 1.120 66 F CA -0.578 57.396 58.000 -0.042 0.000 1.398 66 F CB 0.607 39.570 39.000 -0.061 0.000 1.120 66 F HN 0.281 nan 8.300 nan 0.000 0.589 67 D N -0.528 119.679 120.400 -0.322 0.000 2.720 67 D HA 0.408 5.048 4.640 0.000 0.000 0.239 67 D C -1.657 174.525 176.300 -0.197 0.000 1.218 67 D CA -0.261 53.696 54.000 -0.072 0.000 0.748 67 D CB 2.008 42.955 40.800 0.245 0.000 1.387 67 D HN 0.057 nan 8.370 nan 0.000 0.438 68 S N -0.051 115.521 115.700 -0.213 0.000 2.547 68 S HA 0.486 4.956 4.470 0.000 0.000 0.270 68 S C 0.262 174.570 174.600 -0.486 0.000 1.150 68 S CA 0.151 58.083 58.200 -0.446 0.000 0.850 68 S CB 1.124 64.165 63.200 -0.264 0.000 1.118 68 S HN 0.528 nan 8.310 nan 0.000 0.461 69 S N 2.970 118.265 115.700 -0.675 0.000 2.528 69 S HA 0.174 4.644 4.470 0.000 0.000 0.219 69 S C 1.554 176.133 174.600 -0.035 0.000 0.985 69 S CA 0.022 58.100 58.200 -0.202 0.000 0.914 69 S CB -0.497 62.741 63.200 0.063 0.000 0.776 69 S HN 0.634 nan 8.310 nan 0.000 0.526 70 L N 1.016 122.142 121.223 -0.162 0.000 2.131 70 L HA 0.112 4.452 4.340 0.000 0.000 0.206 70 L C -0.622 176.186 176.870 -0.104 0.000 1.087 70 L CA 0.570 55.294 54.840 -0.193 0.000 0.767 70 L CB -1.662 40.257 42.059 -0.233 0.000 0.917 70 L HN 0.218 nan 8.230 nan 0.000 0.441 71 P HA -0.198 nan 4.420 nan 0.000 0.215 71 P C 1.121 178.413 177.300 -0.013 0.000 1.157 71 P CA 1.314 64.387 63.100 -0.045 0.000 0.874 71 P CB 0.041 31.717 31.700 -0.041 0.000 0.790 72 Q N -1.909 117.896 119.800 0.009 0.000 2.424 72 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 72 Q C 0.379 176.417 176.000 0.063 0.000 0.933 72 Q CA 0.306 56.132 55.803 0.037 0.000 0.929 72 Q CB -0.841 27.930 28.738 0.055 0.000 1.037 72 Q HN 0.100 nan 8.270 nan 0.000 0.511 73 N N 1.013 119.758 118.700 0.074 0.000 2.727 73 N HA -0.203 4.537 4.740 0.000 0.000 0.251 73 N C -1.337 174.319 175.510 0.244 0.000 1.040 73 N CA 0.653 53.795 53.050 0.153 0.000 0.712 73 N CB -0.890 37.649 38.487 0.086 0.000 0.912 73 N HN 0.329 nan 8.380 nan 0.000 0.545 74 Q N 0.381 120.336 119.800 0.259 0.000 2.394 74 Q HA 0.572 4.913 4.340 0.000 0.000 0.261 74 Q C -2.733 173.368 176.000 0.169 0.000 1.023 74 Q CA -1.869 54.045 55.803 0.185 0.000 0.720 74 Q CB 1.415 30.241 28.738 0.148 0.000 1.241 74 Q HN 0.155 nan 8.270 nan 0.000 0.483 75 P HA 0.015 nan 4.420 nan 0.000 0.267 75 P C -1.077 176.343 177.300 0.200 0.000 1.200 75 P CA 0.012 63.041 63.100 -0.118 0.000 0.772 75 P CB 0.310 31.887 31.700 -0.204 0.000 0.855 76 F N 3.516 123.614 119.950 0.247 0.000 2.421 76 F HA 0.243 4.771 4.527 0.001 0.000 0.358 76 F C -0.339 175.654 175.800 0.321 0.000 1.115 76 F CA -0.148 58.039 58.000 0.312 0.000 1.160 76 F CB 0.416 39.667 39.000 0.420 0.000 1.123 76 F HN -0.046 nan 8.300 nan 0.000 0.508 77 V N 8.277 128.035 119.914 -0.259 0.000 2.370 77 V HA 0.492 4.612 4.120 0.000 0.000 0.279 77 V C -0.484 175.495 176.094 -0.192 0.000 1.029 77 V CA -0.528 61.599 62.300 -0.289 0.000 0.870 77 V CB 0.716 32.217 31.823 -0.536 0.000 0.984 77 V HN 0.617 nan 8.190 nan 0.000 0.451 78 F N 1.643 121.464 119.950 -0.214 0.000 2.741 78 F HA 0.731 5.259 4.527 0.001 0.000 0.313 78 F C -0.526 175.261 175.800 -0.022 0.000 1.153 78 F CA -1.164 56.772 58.000 -0.107 0.000 0.931 78 F CB 1.323 40.354 39.000 0.052 0.000 1.335 78 F HN 0.158 nan 8.300 nan 0.000 0.460 79 S N 2.319 118.031 115.700 0.020 0.000 2.438 79 S HA 0.518 4.988 4.470 0.000 0.000 0.293 79 S C -0.673 173.962 174.600 0.059 0.000 1.141 79 S CA -0.489 57.676 58.200 -0.059 0.000 1.080 79 S CB 0.977 64.180 63.200 0.006 0.000 0.978 79 S HN 0.715 nan 8.310 nan 0.000 0.479 80 L N 3.876 125.052 121.223 -0.078 0.000 2.416 80 L HA 0.524 4.864 4.340 0.000 0.000 0.272 80 L C 1.128 178.062 176.870 0.107 0.000 1.161 80 L CA 1.328 56.226 54.840 0.096 0.000 0.845 80 L CB -0.138 41.922 42.059 0.001 0.000 1.119 80 L HN 0.935 nan 8.230 nan 0.000 0.464 81 G N 2.069 110.960 108.800 0.151 0.000 2.137 81 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 81 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 81 G C 0.558 175.502 174.900 0.072 0.000 1.002 81 G CA 0.627 45.781 45.100 0.090 0.000 0.702 81 G HN 1.147 nan 8.290 nan 0.000 0.515 82 T N -3.255 111.355 114.554 0.093 0.000 3.040 82 T HA 0.494 4.844 4.350 0.000 0.000 0.266 82 T C 2.078 176.812 174.700 0.057 0.000 1.005 82 T CA 1.356 63.496 62.100 0.067 0.000 0.906 82 T CB 0.711 69.619 68.868 0.068 0.000 1.082 82 T HN 2.103 nan 8.240 nan 0.000 0.531 83 G N 1.766 110.601 108.800 0.058 0.000 2.148 83 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 83 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 83 G C 0.654 175.568 174.900 0.024 0.000 0.981 83 G CA 0.658 45.773 45.100 0.026 0.000 0.670 83 G HN 0.659 nan 8.290 nan 0.000 0.528 84 Q N -0.219 119.621 119.800 0.067 0.000 2.172 84 Q HA 0.251 4.591 4.340 0.000 0.000 0.200 84 Q C 1.576 177.579 176.000 0.004 0.000 0.964 84 Q CA 1.640 57.487 55.803 0.074 0.000 0.855 84 Q CB 0.019 28.853 28.738 0.161 0.000 0.918 84 Q HN 1.156 nan 8.270 nan 0.000 0.444 85 V N -1.176 118.701 119.914 -0.062 0.000 3.177 85 V HA 0.426 4.546 4.120 0.000 0.000 0.319 85 V C 0.521 176.440 176.094 -0.293 0.000 1.125 85 V CA -1.318 60.801 62.300 -0.302 0.000 1.029 85 V CB 1.002 32.495 31.823 -0.550 0.000 1.119 85 V HN 0.286 nan 8.190 nan 0.000 0.452 86 I N -1.031 119.239 120.570 -0.501 0.000 2.892 86 I HA 0.230 4.400 4.170 0.000 0.000 0.287 86 I C 1.337 177.326 176.117 -0.214 0.000 1.205 86 I CA -0.155 60.887 61.300 -0.430 0.000 1.409 86 I CB 0.134 37.738 38.000 -0.659 0.000 1.367 86 I HN 0.702 nan 8.210 nan 0.000 0.597 87 K N 3.728 124.035 120.400 -0.154 0.000 2.103 87 K HA -0.109 4.211 4.320 0.000 0.000 0.207 87 K C 1.997 178.594 176.600 -0.006 0.000 1.048 87 K CA 1.692 57.944 56.287 -0.057 0.000 0.930 87 K CB -0.485 31.983 32.500 -0.053 0.000 0.716 87 K HN 0.993 nan 8.250 nan 0.000 0.444 88 G N 0.316 109.109 108.800 -0.012 0.000 2.448 88 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 88 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 88 G C 0.831 175.818 174.900 0.144 0.000 1.127 88 G CA 0.410 45.548 45.100 0.063 0.000 0.766 88 G HN 0.266 nan 8.290 nan 0.000 0.552 89 W N 0.971 122.155 121.300 -0.194 0.000 2.407 89 W HA 0.156 4.815 4.660 -0.001 0.000 0.305 89 W C 2.146 178.629 176.519 -0.059 0.000 1.196 89 W CA 0.680 57.911 57.345 -0.189 0.000 1.311 89 W CB -0.462 28.792 29.460 -0.344 0.000 1.135 89 W HN 0.117 nan 8.180 nan 0.000 0.514 90 D N -0.306 120.210 120.400 0.195 0.000 2.123 90 D HA -0.210 4.430 4.640 0.000 0.000 0.196 90 D C 2.063 178.418 176.300 0.092 0.000 0.992 90 D CA 1.932 56.022 54.000 0.151 0.000 0.833 90 D CB -0.550 40.311 40.800 0.101 0.000 0.954 90 D HN 0.441 nan 8.370 nan 0.000 0.455 91 Q N -0.874 118.965 119.800 0.065 0.000 2.424 91 Q HA 0.111 4.451 4.340 0.000 0.000 0.204 91 Q C 1.697 177.714 176.000 0.027 0.000 0.933 91 Q CA 1.154 56.981 55.803 0.040 0.000 0.929 91 Q CB 0.119 28.875 28.738 0.030 0.000 1.037 91 Q HN 0.142 nan 8.270 nan 0.000 0.511 92 G N 0.655 109.469 108.800 0.023 0.000 3.020 92 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 92 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 92 G C 0.893 175.762 174.900 -0.051 0.000 1.144 92 G CA -0.237 44.857 45.100 -0.011 0.000 0.760 92 G HN 0.240 nan 8.290 nan 0.000 0.548 93 L N 1.153 122.350 121.223 -0.044 0.000 2.965 93 L HA 0.436 4.776 4.340 0.000 0.000 0.254 93 L C -0.011 176.843 176.870 -0.026 0.000 1.220 93 L CA -0.188 54.611 54.840 -0.067 0.000 1.023 93 L CB 0.271 42.288 42.059 -0.070 0.000 1.355 93 L HN 0.023 nan 8.230 nan 0.000 0.545 94 L N 0.089 121.305 121.223 -0.013 0.000 2.375 94 L HA 0.456 4.797 4.340 0.000 0.000 0.271 94 L C 1.307 178.169 176.870 -0.013 0.000 1.107 94 L CA 0.126 54.961 54.840 -0.007 0.000 0.806 94 L CB 1.002 43.061 42.059 0.001 0.000 1.146 94 L HN 0.315 nan 8.230 nan 0.000 0.447 95 G N 2.457 111.249 108.800 -0.014 0.000 2.136 95 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 95 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 95 G C -0.015 174.876 174.900 -0.016 0.000 0.989 95 G CA -0.255 44.837 45.100 -0.013 0.000 0.682 95 G HN 0.454 nan 8.290 nan 0.000 0.522 96 M N -0.038 119.550 119.600 -0.021 0.000 2.277 96 M HA 0.474 4.954 4.480 0.000 0.000 0.350 96 M C 0.666 176.955 176.300 -0.019 0.000 1.180 96 M CA -0.521 54.767 55.300 -0.021 0.000 1.103 96 M CB 1.412 33.995 32.600 -0.028 0.000 1.577 96 M HN 0.188 nan 8.290 nan 0.000 0.459 97 C N 1.580 120.872 119.300 -0.014 0.000 2.351 97 C HA 0.235 4.696 4.460 0.000 0.000 0.359 97 C C 0.469 175.451 174.990 -0.012 0.000 1.193 97 C CA -0.773 58.237 59.018 -0.014 0.000 2.270 97 C CB 0.640 28.373 27.740 -0.011 0.000 2.369 97 C HN 0.739 nan 8.230 nan 0.000 0.553 98 E N 0.566 120.757 120.200 -0.016 0.000 2.529 98 E HA 0.310 4.661 4.350 0.000 0.000 0.259 98 E C 1.075 177.673 176.600 -0.004 0.000 0.966 98 E CA 1.262 57.654 56.400 -0.014 0.000 0.937 98 E CB 0.125 29.810 29.700 -0.025 0.000 0.923 98 E HN 1.083 nan 8.360 nan 0.000 0.468 99 G N 3.183 111.987 108.800 0.007 0.000 2.213 99 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 99 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 99 G C 0.222 175.132 174.900 0.018 0.000 0.991 99 G CA 0.208 45.317 45.100 0.016 0.000 0.629 99 G HN 0.574 nan 8.290 nan 0.000 0.517 100 E N 1.049 121.255 120.200 0.010 0.000 2.331 100 E HA 0.544 4.894 4.350 0.000 0.000 0.272 100 E C 0.191 176.797 176.600 0.011 0.000 1.036 100 E CA -0.469 55.935 56.400 0.007 0.000 0.864 100 E CB 0.427 30.126 29.700 -0.002 0.000 1.035 100 E HN 0.317 nan 8.360 nan 0.000 0.408 101 K N 2.990 123.397 120.400 0.011 0.000 2.123 101 K HA 0.467 4.787 4.320 0.000 0.000 0.259 101 K C -0.332 176.269 176.600 0.002 0.000 0.960 101 K CA -0.699 55.597 56.287 0.014 0.000 0.872 101 K CB 1.751 34.264 32.500 0.022 0.000 1.079 101 K HN 0.383 nan 8.250 nan 0.000 0.440 102 R N 1.464 121.962 120.500 -0.003 0.000 2.668 102 R HA 0.222 4.563 4.340 0.000 0.000 0.272 102 R C -1.657 174.649 176.300 0.010 0.000 1.019 102 R CA -0.768 55.326 56.100 -0.009 0.000 0.894 102 R CB 1.808 32.084 30.300 -0.040 0.000 1.228 102 R HN 0.517 nan 8.270 nan 0.000 0.460 103 K N 4.514 124.930 120.400 0.027 0.000 2.182 103 K HA 0.474 4.794 4.320 0.000 0.000 0.262 103 K C -1.398 175.244 176.600 0.070 0.000 0.957 103 K CA -0.530 55.795 56.287 0.063 0.000 0.842 103 K CB 1.040 33.574 32.500 0.057 0.000 1.099 103 K HN 0.456 nan 8.250 nan 0.000 0.438 104 L N 4.403 125.704 121.223 0.131 0.000 2.406 104 L HA 0.390 4.731 4.340 0.000 0.000 0.272 104 L C -0.826 176.177 176.870 0.222 0.000 0.980 104 L CA -1.287 53.641 54.840 0.146 0.000 0.831 104 L CB 2.049 44.182 42.059 0.123 0.000 1.253 104 L HN 0.359 nan 8.230 nan 0.000 0.406 105 V N 4.873 124.880 119.914 0.156 0.000 2.461 105 V HA 0.374 4.494 4.120 0.000 0.000 0.275 105 V C 0.165 176.358 176.094 0.163 0.000 1.047 105 V CA -0.038 62.354 62.300 0.154 0.000 0.955 105 V CB 1.537 33.418 31.823 0.096 0.000 0.988 105 V HN 0.507 nan 8.190 nan 0.000 0.471 106 I N 7.094 127.784 120.570 0.199 0.000 2.521 106 I HA 0.334 4.504 4.170 0.000 0.000 0.277 106 I C -2.545 173.642 176.117 0.115 0.000 1.054 106 I CA -1.784 59.623 61.300 0.178 0.000 1.117 106 I CB 2.037 40.205 38.000 0.280 0.000 1.217 106 I HN 0.442 nan 8.210 nan 0.000 0.469 107 P HA 0.034 nan 4.420 nan 0.000 0.270 107 P C 0.955 178.268 177.300 0.022 0.000 1.223 107 P CA -0.072 63.053 63.100 0.042 0.000 0.785 107 P CB 0.688 32.406 31.700 0.030 0.000 0.923 108 S N 0.131 115.837 115.700 0.010 0.000 2.419 108 S HA -0.221 4.249 4.470 0.000 0.000 0.235 108 S C 1.441 176.026 174.600 -0.025 0.000 1.019 108 S CA 1.364 59.560 58.200 -0.007 0.000 0.982 108 S CB -1.012 62.188 63.200 -0.000 0.000 0.789 108 S HN 0.375 nan 8.310 nan 0.000 0.490 109 E N 1.329 121.520 120.200 -0.015 0.000 2.171 109 E HA 0.006 4.356 4.350 0.000 0.000 0.197 109 E C 1.419 177.996 176.600 -0.039 0.000 0.997 109 E CA 1.190 57.577 56.400 -0.021 0.000 0.810 109 E CB -0.309 29.386 29.700 -0.009 0.000 0.738 109 E HN 0.595 nan 8.360 nan 0.000 0.467 110 L N -1.353 119.845 121.223 -0.041 0.000 2.857 110 L HA 0.348 4.688 4.340 0.000 0.000 0.249 110 L C 1.144 177.939 176.870 -0.125 0.000 1.172 110 L CA -0.242 54.563 54.840 -0.058 0.000 0.980 110 L CB 0.730 42.780 42.059 -0.014 0.000 1.299 110 L HN 0.118 nan 8.230 nan 0.000 0.535 111 G N -1.151 107.551 108.800 -0.164 0.000 2.851 111 G HA2 0.042 4.002 3.960 0.000 0.000 0.208 111 G HA3 0.042 4.002 3.960 0.000 0.000 0.208 111 G C -0.007 174.553 174.900 -0.567 0.000 1.894 111 G CA 0.092 44.981 45.100 -0.352 0.000 0.732 111 G HN 0.009 nan 8.290 nan 0.000 0.802 112 Y N 1.699 121.949 120.300 -0.083 0.000 2.507 112 Y HA 0.398 4.948 4.550 -0.000 0.000 0.254 112 Y C 1.856 177.711 175.900 -0.074 0.000 1.171 112 Y CA -0.184 57.857 58.100 -0.097 0.000 1.238 112 Y CB 0.285 38.664 38.460 -0.135 0.000 1.148 112 Y HN 0.768 nan 8.280 nan 0.000 0.525 113 G N 0.883 109.691 108.800 0.014 0.000 2.594 113 G HA2 -0.378 3.582 3.960 0.000 0.000 0.297 113 G HA3 -0.378 3.582 3.960 0.000 0.000 0.297 113 G C 1.121 176.030 174.900 0.015 0.000 1.273 113 G CA 0.668 45.772 45.100 0.006 0.000 0.974 113 G HN 0.374 nan 8.290 nan 0.000 0.552 114 E N 0.883 121.087 120.200 0.007 0.000 2.152 114 E HA -0.112 4.239 4.350 0.000 0.000 0.192 114 E C 2.731 179.331 176.600 -0.000 0.000 0.983 114 E CA 1.147 57.548 56.400 0.001 0.000 0.818 114 E CB -0.077 29.621 29.700 -0.002 0.000 0.758 114 E HN 0.618 nan 8.360 nan 0.000 0.467 115 R N 0.792 121.296 120.500 0.006 0.000 2.081 115 R HA -0.010 4.330 4.340 0.000 0.000 0.235 115 R C 1.433 177.723 176.300 -0.017 0.000 1.131 115 R CA 0.951 57.049 56.100 -0.003 0.000 0.960 115 R CB -0.954 29.349 30.300 0.006 0.000 0.856 115 R HN 0.102 nan 8.270 nan 0.000 0.436 116 G N 0.662 109.466 108.800 0.005 0.000 2.645 116 G HA2 -0.031 3.929 3.960 0.000 0.000 0.246 116 G HA3 -0.031 3.929 3.960 0.000 0.000 0.246 116 G C -0.414 174.393 174.900 -0.156 0.000 1.322 116 G CA -0.095 44.979 45.100 -0.044 0.000 0.898 116 G HN 0.937 nan 8.290 nan 0.000 0.573 117 A N 0.716 123.362 122.820 -0.291 0.000 2.876 117 A HA 0.754 5.074 4.320 0.000 0.000 0.309 117 A C -1.937 175.496 177.584 -0.252 0.000 1.168 117 A CA -0.134 51.681 52.037 -0.370 0.000 0.762 117 A CB 1.439 19.989 19.000 -0.749 0.000 1.262 117 A HN 0.819 nan 8.150 nan 0.000 0.435 118 P HA 0.241 nan 4.420 nan 0.000 0.272 118 P C -1.756 175.488 177.300 -0.093 0.000 1.230 118 P CA -0.684 62.350 63.100 -0.109 0.000 0.788 118 P CB 0.632 32.286 31.700 -0.077 0.000 0.949 119 P HA 0.097 nan 4.420 nan 0.000 0.245 119 P C 0.768 178.034 177.300 -0.057 0.000 1.206 119 P CA 0.921 63.989 63.100 -0.053 0.000 0.781 119 P CB 0.427 32.108 31.700 -0.031 0.000 0.994 120 K N -0.199 120.160 120.400 -0.068 0.000 2.379 120 K HA 0.236 4.557 4.320 0.000 0.000 0.194 120 K C 0.723 177.255 176.600 -0.113 0.000 1.031 120 K CA 0.377 56.639 56.287 -0.041 0.000 1.037 120 K CB 0.622 33.142 32.500 0.035 0.000 0.824 120 K HN 0.260 nan 8.250 nan 0.000 0.516 121 I N 2.819 123.261 120.570 -0.212 0.000 2.448 121 I HA 0.236 4.406 4.170 0.000 0.000 0.281 121 I C -2.678 173.324 176.117 -0.191 0.000 1.027 121 I CA -2.497 58.621 61.300 -0.303 0.000 1.111 121 I CB 1.734 39.424 38.000 -0.517 0.000 1.236 121 I HN -0.268 nan 8.210 nan 0.000 0.452 122 P HA 0.104 nan 4.420 nan 0.000 0.272 122 P C 0.377 177.638 177.300 -0.065 0.000 1.223 122 P CA -0.127 62.925 63.100 -0.080 0.000 0.784 122 P CB 0.610 32.277 31.700 -0.055 0.000 0.923 123 G N 0.601 109.375 108.800 -0.045 0.000 2.414 123 G HA2 0.312 4.272 3.960 0.000 0.000 0.236 123 G HA3 0.312 4.272 3.960 0.000 0.000 0.236 123 G C 1.015 175.903 174.900 -0.019 0.000 1.293 123 G CA 0.219 45.304 45.100 -0.025 0.000 0.869 123 G HN 0.877 nan 8.290 nan 0.000 0.556 124 G N 0.045 108.840 108.800 -0.009 0.000 2.168 124 G HA2 0.112 4.072 3.960 0.000 0.000 0.263 124 G HA3 0.112 4.072 3.960 0.000 0.000 0.263 124 G C 0.691 175.586 174.900 -0.008 0.000 0.977 124 G CA 0.727 45.823 45.100 -0.007 0.000 0.659 124 G HN 1.954 nan 8.290 nan 0.000 0.533 125 A N 0.137 122.946 122.820 -0.018 0.000 2.401 125 A HA 0.679 4.999 4.320 0.000 0.000 0.259 125 A C 0.744 178.324 177.584 -0.007 0.000 1.103 125 A CA 0.894 52.916 52.037 -0.025 0.000 0.789 125 A CB 0.470 19.431 19.000 -0.066 0.000 1.035 125 A HN 0.644 nan 8.150 nan 0.000 0.491 126 T N 3.067 117.627 114.554 0.010 0.000 2.869 126 T HA 0.488 4.838 4.350 0.000 0.000 0.295 126 T C -0.015 174.716 174.700 0.051 0.000 0.987 126 T CA 0.191 62.313 62.100 0.037 0.000 1.109 126 T CB 0.091 68.984 68.868 0.041 0.000 0.932 126 T HN 0.424 nan 8.240 nan 0.000 0.518 127 L N 2.690 123.971 121.223 0.097 0.000 2.334 127 L HA 0.737 5.077 4.340 0.000 0.000 0.273 127 L C -0.672 176.282 176.870 0.139 0.000 1.013 127 L CA -1.235 53.681 54.840 0.128 0.000 0.816 127 L CB 1.813 43.985 42.059 0.189 0.000 1.278 127 L HN 0.284 nan 8.230 nan 0.000 0.431 128 V N 2.237 122.178 119.914 0.044 0.000 2.407 128 V HA 0.444 4.564 4.120 0.000 0.000 0.291 128 V C -0.676 175.386 176.094 -0.053 0.000 1.018 128 V CA -0.361 61.978 62.300 0.065 0.000 0.842 128 V CB 1.411 33.261 31.823 0.046 0.000 0.996 128 V HN 0.395 nan 8.190 nan 0.000 0.426 129 F N 2.246 122.307 119.950 0.185 0.000 2.450 129 F HA 0.595 5.122 4.527 -0.000 0.000 0.332 129 F C 0.607 176.467 175.800 0.100 0.000 1.093 129 F CA -0.561 57.550 58.000 0.186 0.000 1.003 129 F CB 1.787 40.970 39.000 0.306 0.000 1.151 129 F HN 0.335 nan 8.300 nan 0.000 0.474 130 E N 2.789 123.153 120.200 0.274 0.000 2.145 130 E HA 0.483 4.833 4.350 0.000 0.000 0.270 130 E C -0.961 175.754 176.600 0.191 0.000 0.906 130 E CA -0.430 56.068 56.400 0.163 0.000 0.761 130 E CB 2.180 31.933 29.700 0.088 0.000 1.116 130 E HN 0.466 nan 8.360 nan 0.000 0.408 131 V N -0.047 119.932 119.914 0.109 0.000 3.001 131 V HA 0.669 4.789 4.120 0.000 0.000 0.314 131 V C -0.447 175.689 176.094 0.071 0.000 1.099 131 V CA -0.857 61.497 62.300 0.091 0.000 0.989 131 V CB 2.371 34.120 31.823 -0.124 0.000 1.040 131 V HN 0.647 nan 8.190 nan 0.000 0.434 132 E N 2.218 122.488 120.200 0.117 0.000 2.265 132 E HA 0.460 4.810 4.350 0.000 0.000 0.262 132 E C -1.849 174.816 176.600 0.107 0.000 0.889 132 E CA -0.910 55.553 56.400 0.105 0.000 0.789 132 E CB 2.086 31.867 29.700 0.136 0.000 1.221 132 E HN 0.878 nan 8.360 nan 0.000 0.414 133 L N 6.359 127.616 121.223 0.057 0.000 2.315 133 L HA 0.202 4.542 4.340 0.000 0.000 0.283 133 L C 0.120 177.021 176.870 0.051 0.000 1.089 133 L CA 0.287 55.157 54.840 0.050 0.000 0.833 133 L CB 0.532 42.598 42.059 0.012 0.000 1.170 133 L HN 0.837 nan 8.230 nan 0.000 0.442 134 L N 3.420 124.680 121.223 0.061 0.000 2.168 134 L HA 0.182 4.522 4.340 0.000 0.000 0.203 134 L C 0.784 177.640 176.870 -0.023 0.000 1.078 134 L CA 0.520 55.379 54.840 0.032 0.000 0.780 134 L CB -0.215 41.862 42.059 0.029 0.000 0.939 134 L HN 0.631 nan 8.230 nan 0.000 0.451 135 K N 0.191 120.567 120.400 -0.040 0.000 2.542 135 K HA 0.470 4.790 4.320 0.000 0.000 0.259 135 K C -1.644 174.914 176.600 -0.070 0.000 0.932 135 K CA -0.526 55.683 56.287 -0.131 0.000 0.820 135 K CB 2.353 34.618 32.500 -0.392 0.000 1.345 135 K HN -0.106 nan 8.250 nan 0.000 0.432 136 I N 2.720 123.248 120.570 -0.069 0.000 2.378 136 I HA 0.201 4.371 4.170 0.000 0.000 0.291 136 I C 0.095 176.185 176.117 -0.045 0.000 0.992 136 I CA -0.753 60.523 61.300 -0.041 0.000 1.154 136 I CB 1.731 39.705 38.000 -0.044 0.000 1.315 136 I HN 0.631 nan 8.210 nan 0.000 0.448 137 E N 6.789 126.984 120.200 -0.009 0.000 2.415 137 E HA 0.036 4.386 4.350 0.000 0.000 0.260 137 E C -0.089 176.496 176.600 -0.025 0.000 1.016 137 E CA -0.391 56.005 56.400 -0.008 0.000 0.924 137 E CB 0.608 30.327 29.700 0.032 0.000 0.961 137 E HN 0.393 nan 8.360 nan 0.000 0.459 138 R N 3.076 123.558 120.500 -0.031 0.000 2.538 138 R HA -0.097 4.243 4.340 0.000 0.000 0.273 138 R C 0.602 176.891 176.300 -0.019 0.000 0.967 138 R CA 0.981 57.066 56.100 -0.026 0.000 1.101 138 R CB 0.331 30.616 30.300 -0.025 0.000 0.908 138 R HN 0.572 nan 8.270 nan 0.000 0.411 139 R N 0.000 120.489 120.500 -0.019 0.000 2.786 139 R HA 0.000 4.340 4.340 0.000 0.000 0.208 139 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 139 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535