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_C DATA FIRST_RESID 41 DATA SEQUENCE GSPIKSRKGD VLHMHYTGKL EDGTEFDSSL PQNQPFVFSL GTGQVIKGWD DATA SEQUENCE QGLLGMCEGE KRKLVIPSEL GYGERGAPPK IPGGATLVFE VELLKIERRT 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 3.957 3.960 -0.005 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 -0.007 0.000 0.502 42 S N 0.994 116.689 115.700 -0.008 0.000 2.496 42 S HA 0.605 5.073 4.470 -0.005 0.000 0.221 42 S C -2.411 172.183 174.600 -0.010 0.000 1.260 42 S CA -0.791 57.404 58.200 -0.008 0.000 1.181 42 S CB 0.527 63.723 63.200 -0.008 0.000 1.136 42 S HN 0.530 nan 8.310 nan 0.000 0.467 43 P HA 0.216 nan 4.420 nan 0.000 0.265 43 P C 0.090 177.381 177.300 -0.014 0.000 1.193 43 P CA -0.283 62.810 63.100 -0.013 0.000 0.765 43 P CB 0.173 31.866 31.700 -0.011 0.000 0.823 44 I N -0.056 120.504 120.570 -0.017 0.000 2.823 44 I HA 0.461 4.629 4.170 -0.005 0.000 0.290 44 I C 0.180 176.285 176.117 -0.019 0.000 1.091 44 I CA -0.607 60.682 61.300 -0.018 0.000 1.365 44 I CB 0.822 38.809 38.000 -0.021 0.000 1.427 44 I HN 0.334 nan 8.210 nan 0.000 0.583 45 K N 2.563 122.952 120.400 -0.019 0.000 2.477 45 K HA 0.519 4.837 4.320 -0.005 0.000 0.255 45 K C -0.839 175.748 176.600 -0.021 0.000 0.952 45 K CA -0.691 55.585 56.287 -0.019 0.000 0.826 45 K CB 1.695 34.186 32.500 -0.014 0.000 1.331 45 K HN 0.798 nan 8.250 nan 0.000 0.437 46 S N 1.706 117.392 115.700 -0.023 0.000 2.549 46 S HA 0.192 4.659 4.470 -0.005 0.000 0.283 46 S C -0.008 174.581 174.600 -0.018 0.000 1.320 46 S CA -0.630 57.553 58.200 -0.028 0.000 1.058 46 S CB 0.158 63.339 63.200 -0.031 0.000 0.882 46 S HN 0.807 nan 8.310 nan 0.000 0.498 47 R N 1.160 121.648 120.500 -0.020 0.000 2.888 47 R HA 0.506 4.843 4.340 -0.005 0.000 0.264 47 R C -0.962 175.335 176.300 -0.005 0.000 1.045 47 R CA -1.234 54.861 56.100 -0.009 0.000 0.962 47 R CB 0.952 31.246 30.300 -0.009 0.000 1.210 47 R HN 0.619 nan 8.270 nan 0.000 0.479 48 K N -0.036 120.367 120.400 0.006 0.000 2.504 48 K HA 0.021 4.338 4.320 -0.005 0.000 0.278 48 K C 0.591 177.192 176.600 0.003 0.000 1.025 48 K CA 2.071 58.366 56.287 0.014 0.000 1.093 48 K CB -0.036 32.474 32.500 0.016 0.000 0.873 48 K HN 0.873 nan 8.250 nan 0.000 0.483 49 G N 3.127 111.929 108.800 0.004 0.000 2.234 49 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.235 49 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.235 49 G C -0.190 174.691 174.900 -0.031 0.000 0.997 49 G CA 0.042 45.138 45.100 -0.007 0.000 0.623 49 G HN 0.699 nan 8.290 nan 0.000 0.514 50 D N 0.596 120.969 120.400 -0.046 0.000 2.399 50 D HA 0.405 5.043 4.640 -0.005 0.000 0.241 50 D C 0.748 176.971 176.300 -0.128 0.000 1.133 50 D CA 0.130 54.086 54.000 -0.073 0.000 0.890 50 D CB 1.595 42.349 40.800 -0.077 0.000 1.201 50 D HN 0.160 nan 8.370 nan 0.000 0.432 51 V N 3.818 123.662 119.914 -0.118 0.000 2.432 51 V HA 0.216 4.333 4.120 -0.005 0.000 0.271 51 V C 0.475 176.464 176.094 -0.174 0.000 1.046 51 V CA -0.414 61.785 62.300 -0.169 0.000 0.945 51 V CB 0.601 32.374 31.823 -0.083 0.000 0.992 51 V HN 0.254 nan 8.190 nan 0.000 0.471 52 L N 4.950 125.937 121.223 -0.393 0.000 2.334 52 L HA 0.599 4.936 4.340 -0.005 0.000 0.273 52 L C -0.835 175.970 176.870 -0.109 0.000 1.013 52 L CA -0.846 53.828 54.840 -0.278 0.000 0.816 52 L CB 1.723 43.490 42.059 -0.488 0.000 1.278 52 L HN 0.602 nan 8.230 nan 0.000 0.431 53 H N 2.878 121.888 119.070 -0.101 0.000 2.551 53 H HA 0.579 5.132 4.556 -0.005 0.000 0.321 53 H C -0.762 174.594 175.328 0.048 0.000 1.028 53 H CA -0.281 55.759 56.048 -0.013 0.000 1.215 53 H CB 1.657 31.393 29.762 -0.045 0.000 1.414 53 H HN 0.404 nan 8.280 nan 0.000 0.480 54 M N 2.801 122.568 119.600 0.279 0.000 2.327 54 M HA 0.342 4.820 4.480 -0.005 0.000 0.298 54 M C -1.469 175.023 176.300 0.320 0.000 1.065 54 M CA -0.435 55.046 55.300 0.302 0.000 0.916 54 M CB 1.266 34.147 32.600 0.468 0.000 1.630 54 M HN 0.568 nan 8.290 nan 0.000 0.442 55 H N 3.404 122.647 119.070 0.288 0.000 2.505 55 H HA 0.566 5.119 4.556 -0.004 0.000 0.351 55 H C -1.456 174.072 175.328 0.332 0.000 1.151 55 H CA 0.315 56.515 56.048 0.253 0.000 1.339 55 H CB 0.965 30.799 29.762 0.120 0.000 1.483 55 H HN 0.750 nan 8.280 nan 0.000 0.558 56 Y N -1.874 118.643 120.300 0.362 0.000 2.609 56 Y HA 0.527 5.073 4.550 -0.005 0.000 0.336 56 Y C -1.304 174.725 175.900 0.216 0.000 1.129 56 Y CA -0.972 57.316 58.100 0.312 0.000 1.040 56 Y CB 0.995 39.764 38.460 0.516 0.000 1.310 56 Y HN 0.371 nan 8.280 nan 0.000 0.460 57 T N 1.732 116.437 114.554 0.252 0.000 2.921 57 T HA 0.683 5.030 4.350 -0.005 0.000 0.297 57 T C -0.481 174.210 174.700 -0.016 0.000 1.013 57 T CA -0.475 61.628 62.100 0.006 0.000 0.990 57 T CB 1.475 70.299 68.868 -0.073 0.000 1.023 57 T HN 1.140 nan 8.240 nan 0.000 0.447 58 G N 2.427 110.962 108.800 -0.442 0.000 2.470 58 G HA2 0.695 4.653 3.960 -0.005 0.000 0.320 58 G HA3 0.695 4.653 3.960 -0.005 0.000 0.320 58 G C -0.951 173.200 174.900 -1.248 0.000 1.245 58 G CA -0.706 43.667 45.100 -1.211 0.000 0.935 58 G HN 0.552 nan 8.290 nan 0.000 0.476 59 K N 1.546 121.609 120.400 -0.563 0.000 2.340 59 K HA 0.547 4.864 4.320 -0.005 0.000 0.244 59 K C -0.193 176.524 176.600 0.195 0.000 0.973 59 K CA -0.767 55.427 56.287 -0.156 0.000 0.828 59 K CB 2.536 34.981 32.500 -0.092 0.000 1.226 59 K HN 0.307 nan 8.250 nan 0.000 0.437 60 L N 1.032 122.395 121.223 0.233 0.000 2.479 60 L HA 0.192 4.529 4.340 -0.005 0.000 0.249 60 L C 1.621 178.533 176.870 0.071 0.000 1.178 60 L CA -0.224 54.705 54.840 0.147 0.000 0.811 60 L CB 0.317 42.440 42.059 0.107 0.000 1.187 60 L HN 0.736 nan 8.230 nan 0.000 0.480 61 E N 0.373 120.602 120.200 0.047 0.000 2.333 61 E HA -0.204 4.143 4.350 -0.005 0.000 0.198 61 E C 0.786 177.400 176.600 0.024 0.000 1.007 61 E CA 1.105 57.525 56.400 0.033 0.000 0.845 61 E CB 0.129 29.844 29.700 0.026 0.000 0.766 61 E HN 0.666 nan 8.360 nan 0.000 0.507 62 D N -1.617 118.797 120.400 0.024 0.000 2.340 62 D HA 0.016 4.653 4.640 -0.005 0.000 0.220 62 D C 1.268 177.577 176.300 0.014 0.000 1.039 62 D CA 0.817 54.827 54.000 0.016 0.000 0.866 62 D CB 0.417 41.225 40.800 0.014 0.000 0.913 62 D HN 0.186 nan 8.370 nan 0.000 0.523 63 G N -0.435 108.376 108.800 0.018 0.000 2.194 63 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.236 63 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.236 63 G C 0.406 175.307 174.900 0.002 0.000 0.987 63 G CA 0.149 45.253 45.100 0.006 0.000 0.635 63 G HN 0.428 nan 8.290 nan 0.000 0.520 64 T N 1.399 115.964 114.554 0.018 0.000 2.888 64 T HA 0.380 4.727 4.350 -0.005 0.000 0.301 64 T C 0.379 175.088 174.700 0.013 0.000 1.001 64 T CA 0.501 62.612 62.100 0.018 0.000 1.147 64 T CB 1.524 70.414 68.868 0.037 0.000 0.931 64 T HN 0.460 nan 8.240 nan 0.000 0.541 65 E N 2.315 122.495 120.200 -0.034 0.000 2.290 65 E HA 0.155 4.503 4.350 -0.005 0.000 0.277 65 E C 0.342 176.907 176.600 -0.058 0.000 1.035 65 E CA -0.438 55.891 56.400 -0.117 0.000 0.873 65 E CB 0.298 29.921 29.700 -0.128 0.000 1.029 65 E HN 0.729 nan 8.360 nan 0.000 0.419 66 F N 2.288 122.204 119.950 -0.057 0.000 2.656 66 F HA 0.429 4.953 4.527 -0.005 0.000 0.291 66 F C 0.148 175.935 175.800 -0.021 0.000 1.122 66 F CA -0.547 57.423 58.000 -0.049 0.000 1.427 66 F CB 0.639 39.597 39.000 -0.069 0.000 1.125 66 F HN 0.291 nan 8.300 nan 0.000 0.583 67 D N -0.390 119.786 120.400 -0.373 0.000 2.663 67 D HA 0.445 5.082 4.640 -0.005 0.000 0.233 67 D C -1.649 174.516 176.300 -0.225 0.000 1.240 67 D CA -0.260 53.677 54.000 -0.104 0.000 0.774 67 D CB 2.284 43.208 40.800 0.206 0.000 1.443 67 D HN 0.077 nan 8.370 nan 0.000 0.441 68 S N -0.095 115.469 115.700 -0.227 0.000 2.537 68 S HA 0.450 4.917 4.470 -0.005 0.000 0.271 68 S C 0.255 174.574 174.600 -0.468 0.000 1.148 68 S CA 0.107 58.046 58.200 -0.435 0.000 0.868 68 S CB 1.102 64.141 63.200 -0.268 0.000 1.115 68 S HN 0.493 nan 8.310 nan 0.000 0.461 69 S N 3.285 118.590 115.700 -0.659 0.000 2.558 69 S HA 0.176 4.643 4.470 -0.005 0.000 0.217 69 S C 1.512 176.079 174.600 -0.055 0.000 0.975 69 S CA 0.023 58.095 58.200 -0.213 0.000 0.912 69 S CB -0.502 62.707 63.200 0.016 0.000 0.776 69 S HN 0.642 nan 8.310 nan 0.000 0.526 70 L N 0.946 122.056 121.223 -0.189 0.000 2.095 70 L HA 0.123 4.460 4.340 -0.005 0.000 0.204 70 L C -0.598 176.196 176.870 -0.127 0.000 1.080 70 L CA 0.563 55.259 54.840 -0.240 0.000 0.759 70 L CB -1.623 40.279 42.059 -0.263 0.000 0.914 70 L HN 0.219 nan 8.230 nan 0.000 0.439 71 P HA -0.197 nan 4.420 nan 0.000 0.215 71 P C 1.068 178.355 177.300 -0.022 0.000 1.157 71 P CA 1.291 64.358 63.100 -0.054 0.000 0.868 71 P CB 0.007 31.678 31.700 -0.048 0.000 0.788 72 Q N -1.687 118.113 119.800 0.000 0.000 2.451 72 Q HA 0.050 4.387 4.340 -0.005 0.000 0.206 72 Q C 0.370 176.405 176.000 0.059 0.000 0.947 72 Q CA 0.300 56.122 55.803 0.032 0.000 0.937 72 Q CB -1.013 27.754 28.738 0.048 0.000 1.025 72 Q HN 0.106 nan 8.270 nan 0.000 0.511 73 N N 1.074 119.814 118.700 0.067 0.000 2.727 73 N HA -0.207 4.530 4.740 -0.005 0.000 0.251 73 N C -1.342 174.306 175.510 0.230 0.000 1.040 73 N CA 0.709 53.846 53.050 0.144 0.000 0.712 73 N CB -0.899 37.639 38.487 0.084 0.000 0.912 73 N HN 0.374 nan 8.380 nan 0.000 0.545 74 Q N 0.467 120.426 119.800 0.264 0.000 2.394 74 Q HA 0.566 4.903 4.340 -0.005 0.000 0.261 74 Q C -2.742 173.375 176.000 0.194 0.000 1.023 74 Q CA -1.835 54.084 55.803 0.194 0.000 0.720 74 Q CB 1.361 30.188 28.738 0.148 0.000 1.241 74 Q HN 0.163 nan 8.270 nan 0.000 0.483 75 P HA 0.007 nan 4.420 nan 0.000 0.266 75 P C -1.129 176.278 177.300 0.177 0.000 1.195 75 P CA 0.057 63.094 63.100 -0.104 0.000 0.768 75 P CB 0.251 31.855 31.700 -0.159 0.000 0.838 76 F N 4.219 124.297 119.950 0.214 0.000 2.411 76 F HA 0.338 4.863 4.527 -0.004 0.000 0.350 76 F C -0.545 175.429 175.800 0.290 0.000 1.114 76 F CA -0.288 57.895 58.000 0.304 0.000 1.135 76 F CB 0.628 39.933 39.000 0.509 0.000 1.120 76 F HN -0.020 nan 8.300 nan 0.000 0.495 77 V N 8.153 127.830 119.914 -0.395 0.000 2.417 77 V HA 0.565 4.682 4.120 -0.005 0.000 0.291 77 V C -0.619 175.329 176.094 -0.244 0.000 1.024 77 V CA -0.597 61.496 62.300 -0.345 0.000 0.861 77 V CB 1.015 32.496 31.823 -0.570 0.000 0.985 77 V HN 0.669 nan 8.190 nan 0.000 0.436 78 F N 1.358 121.170 119.950 -0.229 0.000 2.773 78 F HA 0.731 5.257 4.527 -0.002 0.000 0.314 78 F C -0.538 175.250 175.800 -0.019 0.000 1.160 78 F CA -1.145 56.783 58.000 -0.119 0.000 0.920 78 F CB 1.275 40.291 39.000 0.027 0.000 1.323 78 F HN 0.175 nan 8.300 nan 0.000 0.457 79 S N 2.334 118.077 115.700 0.071 0.000 2.438 79 S HA 0.513 4.980 4.470 -0.005 0.000 0.293 79 S C -0.626 174.046 174.600 0.119 0.000 1.141 79 S CA -0.503 57.681 58.200 -0.026 0.000 1.080 79 S CB 1.021 64.234 63.200 0.020 0.000 0.978 79 S HN 0.724 nan 8.310 nan 0.000 0.479 80 L N 3.789 124.996 121.223 -0.027 0.000 2.456 80 L HA 0.482 4.819 4.340 -0.005 0.000 0.272 80 L C 1.144 178.092 176.870 0.131 0.000 1.189 80 L CA 1.364 56.300 54.840 0.160 0.000 0.846 80 L CB -0.297 41.789 42.059 0.046 0.000 1.111 80 L HN 0.960 nan 8.230 nan 0.000 0.475 81 G N 2.146 111.043 108.800 0.162 0.000 2.198 81 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.257 81 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.257 81 G C 0.546 175.491 174.900 0.076 0.000 1.042 81 G CA 0.684 45.841 45.100 0.094 0.000 0.791 81 G HN 1.212 nan 8.290 nan 0.000 0.502 82 T N -3.683 110.929 114.554 0.096 0.000 3.043 82 T HA 0.493 4.840 4.350 -0.005 0.000 0.272 82 T C 2.085 176.818 174.700 0.054 0.000 0.990 82 T CA 1.347 63.487 62.100 0.068 0.000 0.897 82 T CB 0.705 69.615 68.868 0.070 0.000 1.111 82 T HN 2.097 nan 8.240 nan 0.000 0.529 83 G N 1.754 110.585 108.800 0.052 0.000 2.148 83 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.254 83 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.254 83 G C 0.673 175.581 174.900 0.013 0.000 0.981 83 G CA 0.725 45.836 45.100 0.018 0.000 0.670 83 G HN 0.659 nan 8.290 nan 0.000 0.528 84 Q N -0.255 119.577 119.800 0.053 0.000 2.123 84 Q HA 0.216 4.553 4.340 -0.005 0.000 0.199 84 Q C 1.707 177.697 176.000 -0.016 0.000 0.966 84 Q CA 1.710 57.547 55.803 0.056 0.000 0.845 84 Q CB -0.006 28.814 28.738 0.137 0.000 0.907 84 Q HN 1.134 nan 8.270 nan 0.000 0.439 85 V N -0.983 118.880 119.914 -0.084 0.000 3.193 85 V HA 0.400 4.517 4.120 -0.005 0.000 0.320 85 V C 0.597 176.506 176.094 -0.309 0.000 1.112 85 V CA -1.245 60.858 62.300 -0.328 0.000 1.026 85 V CB 0.906 32.383 31.823 -0.577 0.000 1.128 85 V HN 0.309 nan 8.190 nan 0.000 0.452 86 I N -0.961 119.299 120.570 -0.517 0.000 2.892 86 I HA 0.216 4.383 4.170 -0.005 0.000 0.287 86 I C 1.345 177.332 176.117 -0.217 0.000 1.205 86 I CA -0.167 60.864 61.300 -0.448 0.000 1.409 86 I CB 0.150 37.738 38.000 -0.687 0.000 1.367 86 I HN 0.711 nan 8.210 nan 0.000 0.597 87 K N 3.955 124.262 120.400 -0.156 0.000 2.113 87 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 87 K C 1.980 178.576 176.600 -0.007 0.000 1.047 87 K CA 1.724 57.976 56.287 -0.059 0.000 0.928 87 K CB -0.525 31.942 32.500 -0.055 0.000 0.716 87 K HN 0.992 nan 8.250 nan 0.000 0.446 88 G N 0.482 109.277 108.800 -0.009 0.000 2.432 88 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.219 88 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.219 88 G C 0.837 175.823 174.900 0.142 0.000 1.135 88 G CA 0.447 45.587 45.100 0.067 0.000 0.767 88 G HN 0.263 nan 8.290 nan 0.000 0.550 89 W N 1.008 122.185 121.300 -0.205 0.000 2.407 89 W HA 0.156 4.813 4.660 -0.005 0.000 0.305 89 W C 2.147 178.623 176.519 -0.072 0.000 1.196 89 W CA 0.684 57.908 57.345 -0.202 0.000 1.311 89 W CB -0.537 28.705 29.460 -0.364 0.000 1.135 89 W HN 0.122 nan 8.180 nan 0.000 0.514 90 D N -0.342 120.162 120.400 0.173 0.000 2.149 90 D HA -0.205 4.433 4.640 -0.005 0.000 0.198 90 D C 2.062 178.413 176.300 0.086 0.000 0.990 90 D CA 1.878 55.960 54.000 0.138 0.000 0.839 90 D CB -0.477 40.378 40.800 0.092 0.000 0.948 90 D HN 0.456 nan 8.370 nan 0.000 0.460 91 Q N -1.044 118.792 119.800 0.060 0.000 2.402 91 Q HA 0.130 4.467 4.340 -0.005 0.000 0.206 91 Q C 1.765 177.778 176.000 0.021 0.000 0.919 91 Q CA 1.081 56.905 55.803 0.035 0.000 0.923 91 Q CB 0.110 28.863 28.738 0.026 0.000 1.048 91 Q HN 0.128 nan 8.270 nan 0.000 0.515 92 G N 0.692 109.499 108.800 0.012 0.000 2.986 92 G HA2 0.165 4.122 3.960 -0.005 0.000 0.213 92 G HA3 0.165 4.122 3.960 -0.005 0.000 0.213 92 G C 0.955 175.816 174.900 -0.064 0.000 1.156 92 G CA -0.189 44.897 45.100 -0.023 0.000 0.763 92 G HN 0.237 nan 8.290 nan 0.000 0.547 93 L N 0.957 122.147 121.223 -0.055 0.000 2.910 93 L HA 0.422 4.759 4.340 -0.005 0.000 0.252 93 L C 0.187 177.043 176.870 -0.023 0.000 1.195 93 L CA -0.252 54.544 54.840 -0.074 0.000 1.003 93 L CB 0.292 42.301 42.059 -0.083 0.000 1.328 93 L HN 0.026 nan 8.230 nan 0.000 0.540 94 L N 0.461 121.679 121.223 -0.009 0.000 2.426 94 L HA 0.291 4.629 4.340 -0.005 0.000 0.271 94 L C 1.368 178.231 176.870 -0.011 0.000 1.169 94 L CA 0.492 55.330 54.840 -0.003 0.000 0.836 94 L CB 0.610 42.672 42.059 0.004 0.000 1.112 94 L HN 0.356 nan 8.230 nan 0.000 0.465 95 G N 2.837 111.631 108.800 -0.011 0.000 2.160 95 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.251 95 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.251 95 G C 0.018 174.909 174.900 -0.015 0.000 1.008 95 G CA -0.180 44.913 45.100 -0.012 0.000 0.724 95 G HN 0.464 nan 8.290 nan 0.000 0.514 96 M N -0.106 119.482 119.600 -0.019 0.000 2.233 96 M HA 0.425 4.902 4.480 -0.005 0.000 0.355 96 M C 0.736 177.025 176.300 -0.018 0.000 1.191 96 M CA -0.504 54.784 55.300 -0.020 0.000 1.101 96 M CB 1.237 33.820 32.600 -0.027 0.000 1.592 96 M HN 0.221 nan 8.290 nan 0.000 0.461 97 C N 1.555 120.846 119.300 -0.014 0.000 2.362 97 C HA 0.249 4.706 4.460 -0.005 0.000 0.363 97 C C 0.523 175.506 174.990 -0.012 0.000 1.220 97 C CA -0.863 58.147 59.018 -0.014 0.000 2.379 97 C CB 0.545 28.279 27.740 -0.011 0.000 2.351 97 C HN 0.726 nan 8.230 nan 0.000 0.582 98 E N 0.392 120.583 120.200 -0.015 0.000 2.465 98 E HA 0.340 4.688 4.350 -0.005 0.000 0.260 98 E C 1.058 177.656 176.600 -0.003 0.000 0.980 98 E CA 1.189 57.581 56.400 -0.012 0.000 0.927 98 E CB 0.164 29.850 29.700 -0.023 0.000 0.934 98 E HN 1.079 nan 8.360 nan 0.000 0.459 99 G N 3.020 111.825 108.800 0.009 0.000 2.213 99 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.236 99 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.236 99 G C 0.215 175.126 174.900 0.019 0.000 0.991 99 G CA 0.235 45.346 45.100 0.017 0.000 0.629 99 G HN 0.577 nan 8.290 nan 0.000 0.517 100 E N 0.971 121.178 120.200 0.012 0.000 2.301 100 E HA 0.551 4.898 4.350 -0.005 0.000 0.275 100 E C 0.044 176.652 176.600 0.013 0.000 1.030 100 E CA -0.496 55.909 56.400 0.008 0.000 0.852 100 E CB 0.437 30.136 29.700 -0.001 0.000 1.060 100 E HN 0.306 nan 8.360 nan 0.000 0.401 101 K N 3.202 123.609 120.400 0.013 0.000 2.207 101 K HA 0.468 4.785 4.320 -0.005 0.000 0.255 101 K C -0.410 176.193 176.600 0.004 0.000 0.941 101 K CA -0.769 55.528 56.287 0.016 0.000 0.825 101 K CB 2.038 34.553 32.500 0.025 0.000 1.119 101 K HN 0.383 nan 8.250 nan 0.000 0.430 102 R N 1.603 122.101 120.500 -0.003 0.000 2.698 102 R HA 0.253 4.590 4.340 -0.005 0.000 0.275 102 R C -1.562 174.742 176.300 0.007 0.000 1.001 102 R CA -0.769 55.324 56.100 -0.011 0.000 0.896 102 R CB 1.908 32.181 30.300 -0.044 0.000 1.218 102 R HN 0.549 nan 8.270 nan 0.000 0.462 103 K N 4.612 125.025 120.400 0.022 0.000 2.221 103 K HA 0.478 4.795 4.320 -0.005 0.000 0.258 103 K C -1.481 175.156 176.600 0.062 0.000 0.944 103 K CA -0.554 55.767 56.287 0.056 0.000 0.823 103 K CB 1.176 33.708 32.500 0.053 0.000 1.113 103 K HN 0.451 nan 8.250 nan 0.000 0.431 104 L N 4.207 125.501 121.223 0.118 0.000 2.409 104 L HA 0.399 4.736 4.340 -0.005 0.000 0.272 104 L C -0.881 176.111 176.870 0.202 0.000 0.980 104 L CA -1.299 53.621 54.840 0.132 0.000 0.826 104 L CB 2.151 44.273 42.059 0.105 0.000 1.268 104 L HN 0.393 nan 8.230 nan 0.000 0.407 105 V N 4.904 124.905 119.914 0.145 0.000 2.432 105 V HA 0.387 4.504 4.120 -0.005 0.000 0.275 105 V C 0.096 176.284 176.094 0.156 0.000 1.043 105 V CA -0.076 62.311 62.300 0.145 0.000 0.925 105 V CB 1.550 33.428 31.823 0.091 0.000 0.985 105 V HN 0.492 nan 8.190 nan 0.000 0.466 106 I N 7.264 127.950 120.570 0.195 0.000 2.466 106 I HA 0.346 4.513 4.170 -0.005 0.000 0.279 106 I C -2.516 173.670 176.117 0.114 0.000 1.033 106 I CA -1.845 59.557 61.300 0.170 0.000 1.123 106 I CB 2.044 40.201 38.000 0.262 0.000 1.237 106 I HN 0.439 nan 8.210 nan 0.000 0.460 107 P HA 0.023 nan 4.420 nan 0.000 0.269 107 P C 0.874 178.191 177.300 0.029 0.000 1.217 107 P CA -0.036 63.091 63.100 0.044 0.000 0.783 107 P CB 0.653 32.373 31.700 0.032 0.000 0.898 108 S N 0.172 115.882 115.700 0.017 0.000 2.442 108 S HA -0.196 4.271 4.470 -0.005 0.000 0.236 108 S C 1.394 175.984 174.600 -0.016 0.000 1.007 108 S CA 1.190 59.392 58.200 0.004 0.000 0.965 108 S CB -0.941 62.264 63.200 0.008 0.000 0.773 108 S HN 0.387 nan 8.310 nan 0.000 0.504 109 E N 1.290 121.484 120.200 -0.010 0.000 2.209 109 E HA 0.030 4.377 4.350 -0.005 0.000 0.196 109 E C 1.335 177.914 176.600 -0.035 0.000 0.993 109 E CA 0.979 57.368 56.400 -0.017 0.000 0.819 109 E CB -0.299 29.397 29.700 -0.007 0.000 0.745 109 E HN 0.585 nan 8.360 nan 0.000 0.477 110 L N -1.438 119.762 121.223 -0.038 0.000 2.959 110 L HA 0.357 4.695 4.340 -0.005 0.000 0.259 110 L C 1.108 177.904 176.870 -0.124 0.000 1.185 110 L CA -0.258 54.548 54.840 -0.057 0.000 0.998 110 L CB 0.761 42.813 42.059 -0.012 0.000 1.337 110 L HN 0.114 nan 8.230 nan 0.000 0.555 111 G N -1.111 107.595 108.800 -0.156 0.000 3.069 111 G HA2 0.068 4.025 3.960 -0.005 0.000 0.205 111 G HA3 0.068 4.025 3.960 -0.005 0.000 0.205 111 G C -0.076 174.523 174.900 -0.500 0.000 1.771 111 G CA 0.070 44.970 45.100 -0.332 0.000 0.739 111 G HN 0.021 nan 8.290 nan 0.000 0.784 112 Y N 1.524 121.775 120.300 -0.083 0.000 2.507 112 Y HA 0.430 4.977 4.550 -0.005 0.000 0.254 112 Y C 1.681 177.538 175.900 -0.071 0.000 1.171 112 Y CA -0.131 57.914 58.100 -0.093 0.000 1.238 112 Y CB 0.338 38.722 38.460 -0.127 0.000 1.148 112 Y HN 0.842 nan 8.280 nan 0.000 0.525 113 G N 0.613 109.431 108.800 0.030 0.000 2.601 113 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.252 113 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.252 113 G C 0.797 175.707 174.900 0.017 0.000 1.294 113 G CA 0.259 45.365 45.100 0.011 0.000 0.912 113 G HN 0.206 nan 8.290 nan 0.000 0.574 114 E N 0.412 120.616 120.200 0.007 0.000 2.285 114 E HA -0.006 4.341 4.350 -0.005 0.000 0.194 114 E C 2.756 179.355 176.600 -0.002 0.000 0.997 114 E CA 0.953 57.354 56.400 0.001 0.000 0.845 114 E CB -0.127 29.572 29.700 -0.002 0.000 0.782 114 E HN 0.579 nan 8.360 nan 0.000 0.491 115 R N 0.168 120.670 120.500 0.004 0.000 2.119 115 R HA 0.091 4.428 4.340 -0.005 0.000 0.222 115 R C 1.354 177.645 176.300 -0.015 0.000 1.088 115 R CA 0.650 56.748 56.100 -0.003 0.000 0.984 115 R CB -0.233 30.069 30.300 0.005 0.000 0.884 115 R HN 0.155 nan 8.270 nan 0.000 0.447 116 G N 0.466 109.268 108.800 0.003 0.000 2.645 116 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.246 116 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.246 116 G C -0.540 174.294 174.900 -0.111 0.000 1.322 116 G CA -0.274 44.805 45.100 -0.036 0.000 0.898 116 G HN 0.506 nan 8.290 nan 0.000 0.573 117 A N 0.684 123.344 122.820 -0.267 0.000 3.127 117 A HA 0.739 5.056 4.320 -0.005 0.000 0.319 117 A C -1.867 175.561 177.584 -0.261 0.000 1.104 117 A CA -0.225 51.605 52.037 -0.346 0.000 0.802 117 A CB 1.162 19.721 19.000 -0.735 0.000 1.193 117 A HN 0.790 nan 8.150 nan 0.000 0.479 118 P HA 0.168 nan 4.420 nan 0.000 0.267 118 P C -1.703 175.537 177.300 -0.101 0.000 1.200 118 P CA -0.431 62.601 63.100 -0.113 0.000 0.772 118 P CB 0.653 32.307 31.700 -0.077 0.000 0.855 119 P HA 0.081 nan 4.420 nan 0.000 0.245 119 P C 1.015 178.275 177.300 -0.066 0.000 1.203 119 P CA 0.875 63.938 63.100 -0.061 0.000 0.792 119 P CB 0.120 31.798 31.700 -0.037 0.000 0.997 120 K N 0.417 120.767 120.400 -0.082 0.000 2.334 120 K HA 0.239 4.556 4.320 -0.005 0.000 0.195 120 K C 1.154 177.672 176.600 -0.138 0.000 1.045 120 K CA 0.500 56.754 56.287 -0.056 0.000 1.004 120 K CB -0.255 32.256 32.500 0.018 0.000 0.837 120 K HN 0.210 nan 8.250 nan 0.000 0.510 121 I N 2.233 122.651 120.570 -0.252 0.000 2.390 121 I HA 0.277 4.444 4.170 -0.005 0.000 0.283 121 I C -2.824 173.162 176.117 -0.220 0.000 1.016 121 I CA -2.443 58.645 61.300 -0.352 0.000 1.151 121 I CB 2.063 39.711 38.000 -0.586 0.000 1.293 121 I HN -0.025 nan 8.210 nan 0.000 0.458 122 P HA 0.105 nan 4.420 nan 0.000 0.272 122 P C 0.337 177.592 177.300 -0.076 0.000 1.230 122 P CA -0.234 62.810 63.100 -0.093 0.000 0.788 122 P CB 0.574 32.234 31.700 -0.066 0.000 0.949 123 G N 0.268 109.037 108.800 -0.050 0.000 2.414 123 G HA2 0.305 4.262 3.960 -0.005 0.000 0.236 123 G HA3 0.305 4.262 3.960 -0.005 0.000 0.236 123 G C 1.027 175.913 174.900 -0.023 0.000 1.293 123 G CA 0.270 45.353 45.100 -0.029 0.000 0.869 123 G HN 0.870 nan 8.290 nan 0.000 0.556 124 G N 0.341 109.135 108.800 -0.011 0.000 2.189 124 G HA2 0.098 4.055 3.960 -0.005 0.000 0.267 124 G HA3 0.098 4.055 3.960 -0.005 0.000 0.267 124 G C 0.751 175.646 174.900 -0.008 0.000 0.975 124 G CA 0.743 45.839 45.100 -0.007 0.000 0.644 124 G HN 2.003 nan 8.290 nan 0.000 0.537 125 A N 0.347 123.154 122.820 -0.021 0.000 2.450 125 A HA 0.621 4.938 4.320 -0.005 0.000 0.255 125 A C 0.804 178.385 177.584 -0.005 0.000 1.096 125 A CA 1.087 53.109 52.037 -0.026 0.000 0.778 125 A CB 0.333 19.289 19.000 -0.074 0.000 1.031 125 A HN 0.688 nan 8.150 nan 0.000 0.494 126 T N 3.330 117.892 114.554 0.013 0.000 2.884 126 T HA 0.464 4.811 4.350 -0.005 0.000 0.298 126 T C 0.049 174.784 174.700 0.058 0.000 0.998 126 T CA 0.251 62.376 62.100 0.041 0.000 1.124 126 T CB 0.032 68.926 68.868 0.043 0.000 0.931 126 T HN 0.423 nan 8.240 nan 0.000 0.531 127 L N 2.839 124.127 121.223 0.108 0.000 2.334 127 L HA 0.728 5.065 4.340 -0.005 0.000 0.273 127 L C -0.603 176.360 176.870 0.155 0.000 1.013 127 L CA -1.206 53.721 54.840 0.145 0.000 0.816 127 L CB 1.797 43.993 42.059 0.230 0.000 1.278 127 L HN 0.285 nan 8.230 nan 0.000 0.431 128 V N 2.286 122.234 119.914 0.056 0.000 2.407 128 V HA 0.436 4.553 4.120 -0.005 0.000 0.291 128 V C -0.755 175.300 176.094 -0.064 0.000 1.018 128 V CA -0.355 61.983 62.300 0.063 0.000 0.842 128 V CB 1.472 33.323 31.823 0.048 0.000 0.996 128 V HN 0.387 nan 8.190 nan 0.000 0.426 129 F N 2.430 122.487 119.950 0.178 0.000 2.469 129 F HA 0.580 5.105 4.527 -0.004 0.000 0.332 129 F C 0.591 176.447 175.800 0.093 0.000 1.103 129 F CA -0.552 57.557 58.000 0.182 0.000 0.979 129 F CB 1.834 41.011 39.000 0.296 0.000 1.137 129 F HN 0.346 nan 8.300 nan 0.000 0.463 130 E N 3.088 123.442 120.200 0.257 0.000 2.158 130 E HA 0.502 4.849 4.350 -0.005 0.000 0.271 130 E C -0.917 175.797 176.600 0.191 0.000 0.911 130 E CA -0.455 56.040 56.400 0.158 0.000 0.767 130 E CB 2.272 32.023 29.700 0.085 0.000 1.120 130 E HN 0.461 nan 8.360 nan 0.000 0.405 131 V N -0.179 119.800 119.914 0.108 0.000 3.001 131 V HA 0.671 4.788 4.120 -0.005 0.000 0.314 131 V C -0.431 175.704 176.094 0.069 0.000 1.099 131 V CA -0.871 61.481 62.300 0.086 0.000 0.989 131 V CB 2.372 34.117 31.823 -0.131 0.000 1.040 131 V HN 0.664 nan 8.190 nan 0.000 0.434 132 E N 2.129 122.397 120.200 0.112 0.000 2.260 132 E HA 0.457 4.804 4.350 -0.005 0.000 0.266 132 E C -1.927 174.735 176.600 0.102 0.000 0.887 132 E CA -0.884 55.576 56.400 0.101 0.000 0.777 132 E CB 2.167 31.952 29.700 0.142 0.000 1.205 132 E HN 0.854 nan 8.360 nan 0.000 0.414 133 L N 5.971 127.227 121.223 0.054 0.000 2.319 133 L HA 0.224 4.561 4.340 -0.005 0.000 0.280 133 L C 0.001 176.899 176.870 0.046 0.000 1.099 133 L CA 0.403 55.272 54.840 0.048 0.000 0.828 133 L CB 0.716 42.783 42.059 0.013 0.000 1.150 133 L HN 0.833 nan 8.230 nan 0.000 0.442 134 L N 3.355 124.607 121.223 0.048 0.000 2.316 134 L HA 0.286 4.623 4.340 -0.005 0.000 0.207 134 L C 0.587 177.439 176.870 -0.031 0.000 1.070 134 L CA 0.157 55.010 54.840 0.020 0.000 0.820 134 L CB -0.134 41.934 42.059 0.015 0.000 0.992 134 L HN 0.617 nan 8.230 nan 0.000 0.466 135 K N 0.648 121.020 120.400 -0.045 0.000 2.557 135 K HA 0.459 4.777 4.320 -0.005 0.000 0.257 135 K C -1.731 174.820 176.600 -0.081 0.000 0.933 135 K CA -0.470 55.737 56.287 -0.133 0.000 0.820 135 K CB 2.250 34.521 32.500 -0.381 0.000 1.330 135 K HN -0.084 nan 8.250 nan 0.000 0.432 136 I N 3.849 124.371 120.570 -0.081 0.000 2.355 136 I HA 0.135 4.303 4.170 -0.005 0.000 0.288 136 I C 1.271 177.348 176.117 -0.068 0.000 0.999 136 I CA -0.438 60.826 61.300 -0.060 0.000 1.163 136 I CB 1.773 39.742 38.000 -0.052 0.000 1.316 136 I HN 0.840 nan 8.210 nan 0.000 0.454 137 E N 6.036 126.209 120.200 -0.045 0.000 2.118 137 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 137 E C 2.091 178.667 176.600 -0.040 0.000 0.992 137 E CA 1.397 57.774 56.400 -0.039 0.000 0.804 137 E CB 0.145 29.848 29.700 0.005 0.000 0.741 137 E HN 0.562 nan 8.360 nan 0.000 0.458 138 R N 0.759 121.237 120.500 -0.037 0.000 2.170 138 R HA -0.199 4.138 4.340 -0.005 0.000 0.242 138 R C 2.395 178.676 176.300 -0.032 0.000 1.145 138 R CA 1.615 57.696 56.100 -0.032 0.000 0.984 138 R CB -0.231 30.052 30.300 -0.030 0.000 0.869 138 R HN 0.070 nan 8.270 nan 0.000 0.455 139 R N 0.454 120.930 120.500 -0.039 0.000 2.120 139 R HA -0.077 4.260 4.340 -0.005 0.000 0.234 139 R C 0.265 176.544 176.300 -0.035 0.000 1.123 139 R CA 1.678 57.756 56.100 -0.037 0.000 0.975 139 R CB -0.008 30.266 30.300 -0.044 0.000 0.866 139 R HN 0.368 nan 8.270 nan 0.000 0.446 140 T N 0.000 114.530 114.554 -0.039 0.000 3.816 140 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 140 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 140 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 140 T HN 0.000 nan 8.240 nan 0.000 0.658