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 1ob1_1_C DATA FIRST_RESID 1 DATA SEQUENCE NISQHQcVKK QcPQNSGcFR HLDEREEcKc LLNYKQEGDK cVENPNPTcN DATA SEQUENCE ENNGGcDADA KcTEEDSGSN GKKITcEcTK PDSYPLFDGI FcSHHH 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.490 175.510 -0.034 0.000 1.280 1 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 1 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 2 I N 0.218 120.765 120.570 -0.040 0.000 2.498 2 I HA 0.613 4.784 4.170 0.001 0.000 0.301 2 I C 0.341 176.420 176.117 -0.064 0.000 0.984 2 I CA -0.552 60.718 61.300 -0.050 0.000 1.204 2 I CB 1.519 39.489 38.000 -0.050 0.000 1.362 2 I HN 0.374 nan 8.210 nan 0.000 0.471 3 S N 3.307 118.959 115.700 -0.081 0.000 2.536 3 S HA 0.413 4.883 4.470 0.001 0.000 0.287 3 S C 0.582 175.080 174.600 -0.171 0.000 1.101 3 S CA -0.556 57.583 58.200 -0.101 0.000 0.950 3 S CB 1.585 64.737 63.200 -0.080 0.000 1.056 3 S HN 0.760 nan 8.310 nan 0.000 0.481 4 Q N 1.704 121.360 119.800 -0.240 0.000 2.105 4 Q HA -0.242 4.099 4.340 0.001 0.000 0.217 4 Q C 0.569 176.211 176.000 -0.598 0.000 1.029 4 Q CA 2.605 58.133 55.803 -0.460 0.000 0.899 4 Q CB -0.433 27.852 28.738 -0.755 0.000 1.000 4 Q HN 0.796 nan 8.270 nan 0.000 0.414 5 H N -0.725 118.183 119.070 -0.271 0.000 2.507 5 H HA 0.174 4.730 4.556 0.000 0.000 0.294 5 H C -0.123 174.975 175.328 -0.384 0.000 1.064 5 H CA -0.109 55.608 56.048 -0.551 0.000 1.138 5 H CB 0.095 29.261 29.762 -0.992 0.000 1.515 5 H HN 0.171 nan 8.280 nan 0.000 0.547 6 Q N 1.359 121.061 119.800 -0.164 0.000 2.286 6 Q HA 0.127 4.467 4.340 0.001 0.000 0.267 6 Q C -0.480 175.471 176.000 -0.082 0.000 1.028 6 Q CA -0.128 55.620 55.803 -0.091 0.000 0.901 6 Q CB 0.219 28.914 28.738 -0.072 0.000 1.183 6 Q HN 0.294 nan 8.270 nan 0.000 0.392 7 c N 3.549 122.128 118.600 -0.035 0.000 2.652 7 c HA 0.304 4.875 4.570 0.001 0.000 0.412 7 c C 1.396 175.479 174.090 -0.011 0.000 1.294 7 c CA -0.595 55.719 56.329 -0.025 0.000 2.127 7 c CB 0.235 42.754 42.510 0.015 0.000 2.691 7 c HN 0.880 nan 8.230 nan 0.000 0.615 8 V N 2.433 122.338 119.914 -0.014 0.000 3.054 8 V HA 0.021 4.142 4.120 0.001 0.000 0.227 8 V C 1.861 177.955 176.094 -0.000 0.000 1.252 8 V CA 0.516 62.811 62.300 -0.008 0.000 1.279 8 V CB -0.343 31.470 31.823 -0.016 0.000 1.118 8 V HN 0.894 nan 8.190 nan 0.000 0.504 9 K N 0.898 121.299 120.400 0.001 0.000 2.487 9 K HA 0.116 4.436 4.320 0.001 0.000 0.192 9 K C 0.613 177.219 176.600 0.010 0.000 1.027 9 K CA 0.509 56.799 56.287 0.005 0.000 1.054 9 K CB 0.324 32.828 32.500 0.006 0.000 0.824 9 K HN 0.230 nan 8.250 nan 0.000 0.510 10 K N 1.622 122.030 120.400 0.013 0.000 2.316 10 K HA 0.138 4.458 4.320 0.001 0.000 0.251 10 K C -1.254 175.355 176.600 0.015 0.000 0.934 10 K CA -0.557 55.739 56.287 0.016 0.000 0.802 10 K CB 1.887 34.401 32.500 0.023 0.000 1.171 10 K HN -0.083 nan 8.250 nan 0.000 0.426 11 Q N 4.510 124.317 119.800 0.011 0.000 2.626 11 Q HA 0.222 4.562 4.340 0.001 0.000 0.239 11 Q C -0.991 175.009 176.000 0.000 0.000 1.101 11 Q CA -0.639 55.168 55.803 0.007 0.000 0.918 11 Q CB 0.455 29.196 28.738 0.005 0.000 1.151 11 Q HN 0.697 nan 8.270 nan 0.000 0.531 12 c N 3.435 122.033 118.600 -0.004 0.000 2.745 12 c HA 0.227 4.797 4.570 0.001 0.000 0.387 12 c C -1.506 172.563 174.090 -0.035 0.000 1.312 12 c CA -0.749 55.570 56.329 -0.017 0.000 2.204 12 c CB -0.389 42.105 42.510 -0.026 0.000 2.686 12 c HN 0.681 nan 8.230 nan 0.000 0.705 13 P HA 0.111 nan 4.420 nan 0.000 0.272 13 P C -0.728 176.521 177.300 -0.084 0.000 1.254 13 P CA -0.174 62.895 63.100 -0.052 0.000 0.795 13 P CB 0.289 31.960 31.700 -0.048 0.000 1.022 14 Q N 1.106 120.856 119.800 -0.082 0.000 2.332 14 Q HA 0.088 4.428 4.340 0.001 0.000 0.263 14 Q C -0.117 175.766 176.000 -0.195 0.000 0.979 14 Q CA 0.046 55.782 55.803 -0.112 0.000 0.885 14 Q CB -0.018 28.676 28.738 -0.074 0.000 1.218 14 Q HN 0.357 nan 8.270 nan 0.000 0.405 15 N N 0.755 119.274 118.700 -0.302 0.000 2.869 15 N HA -0.158 4.582 4.740 0.001 0.000 0.249 15 N C -1.320 173.915 175.510 -0.458 0.000 1.104 15 N CA 1.267 53.962 53.050 -0.591 0.000 0.760 15 N CB -1.552 36.417 38.487 -0.865 0.000 1.108 15 N HN 0.615 nan 8.380 nan 0.000 0.555 16 S N -1.939 113.571 115.700 -0.317 0.000 2.618 16 S HA 0.864 5.334 4.470 0.001 0.000 0.277 16 S C 0.060 174.412 174.600 -0.413 0.000 1.138 16 S CA -0.022 58.006 58.200 -0.286 0.000 0.844 16 S CB 2.896 65.992 63.200 -0.173 0.000 1.127 16 S HN 0.363 nan 8.310 nan 0.000 0.474 17 G N -0.647 107.824 108.800 -0.548 0.000 2.453 17 G HA2 0.601 4.561 3.960 0.001 0.000 0.323 17 G HA3 0.601 4.561 3.960 0.001 0.000 0.323 17 G C -1.171 173.554 174.900 -0.291 0.000 1.198 17 G CA -0.763 43.634 45.100 -1.172 0.000 0.959 17 G HN 1.067 nan 8.290 nan 0.000 0.482 18 c N 2.068 120.617 118.600 -0.085 0.000 2.345 18 c HA 0.799 5.369 4.570 0.001 0.000 0.323 18 c C -0.848 173.359 174.090 0.196 0.000 1.276 18 c CA -1.141 55.279 56.329 0.151 0.000 1.543 18 c CB -0.368 42.192 42.510 0.083 0.000 2.211 18 c HN 0.565 nan 8.230 nan 0.000 0.493 19 F N 5.854 125.554 119.950 -0.416 0.000 2.469 19 F HA 0.645 5.172 4.527 0.000 0.000 0.332 19 F C 0.075 175.607 175.800 -0.445 0.000 1.103 19 F CA -0.545 57.025 58.000 -0.717 0.000 0.979 19 F CB 0.765 38.562 39.000 -2.006 0.000 1.137 19 F HN 0.700 nan 8.300 nan 0.000 0.463 20 R N 5.822 125.837 120.500 -0.809 0.000 2.229 20 R HA 0.292 4.632 4.340 0.001 0.000 0.332 20 R C -0.484 175.502 176.300 -0.523 0.000 0.989 20 R CA -0.492 55.330 56.100 -0.464 0.000 0.842 20 R CB 0.326 30.459 30.300 -0.277 0.000 1.119 20 R HN 0.747 nan 8.270 nan 0.000 0.456 21 H N 3.743 122.815 119.070 0.004 0.000 0.000 21 H HA 0.067 4.624 4.556 0.000 0.000 0.000 21 H C 1.119 176.496 175.328 0.081 0.000 0.000 21 H CA -0.142 56.025 56.048 0.198 0.000 0.000 21 H CB 1.021 30.916 29.762 0.222 0.000 0.000 21 H HN 0.545 nan 8.280 nan 0.000 0.000 22 L N 0.024 121.402 121.223 0.258 0.000 2.375 22 L HA -0.073 4.267 4.340 0.001 0.000 0.215 22 L C 1.276 178.191 176.870 0.076 0.000 1.108 22 L CA 0.460 55.365 54.840 0.109 0.000 0.830 22 L CB -0.280 41.840 42.059 0.102 0.000 0.959 22 L HN 0.576 nan 8.230 nan 0.000 0.457 23 D N -0.944 119.517 120.400 0.103 0.000 2.332 23 D HA -0.129 4.511 4.640 0.001 0.000 0.244 23 D C 0.508 176.838 176.300 0.050 0.000 1.136 23 D CA 0.173 54.206 54.000 0.056 0.000 0.884 23 D CB -0.095 40.727 40.800 0.037 0.000 0.906 23 D HN 0.095 nan 8.370 nan 0.000 0.520 24 E N -1.139 119.096 120.200 0.057 0.000 3.916 24 E HA -0.225 4.125 4.350 0.001 0.000 0.331 24 E C 0.389 177.024 176.600 0.058 0.000 0.729 24 E CA 0.550 56.972 56.400 0.038 0.000 1.222 24 E CB -1.454 28.255 29.700 0.016 0.000 1.633 24 E HN 0.569 nan 8.360 nan 0.000 0.437 25 R N 0.261 120.823 120.500 0.103 0.000 3.038 25 R HA 0.398 4.738 4.340 0.001 0.000 0.263 25 R C 0.420 176.810 176.300 0.150 0.000 1.208 25 R CA 0.223 56.397 56.100 0.122 0.000 1.116 25 R CB 0.294 30.672 30.300 0.130 0.000 1.045 25 R HN 0.040 nan 8.270 nan 0.000 0.549 26 E N -0.042 120.259 120.200 0.167 0.000 2.506 26 E HA 0.059 4.409 4.350 0.001 0.000 0.308 26 E C -1.944 174.732 176.600 0.126 0.000 0.931 26 E CA -0.188 56.278 56.400 0.110 0.000 0.800 26 E CB 1.476 31.205 29.700 0.048 0.000 1.292 26 E HN 0.498 nan 8.360 nan 0.000 0.401 27 E N 3.642 123.912 120.200 0.116 0.000 2.248 27 E HA 0.492 4.842 4.350 0.001 0.000 0.267 27 E C -1.156 175.525 176.600 0.135 0.000 0.877 27 E CA -0.734 55.750 56.400 0.140 0.000 0.759 27 E CB 1.182 31.025 29.700 0.238 0.000 1.182 27 E HN 0.506 nan 8.360 nan 0.000 0.418 28 c N 3.413 122.105 118.600 0.154 0.000 2.370 28 c HA 0.632 5.202 4.570 0.001 0.000 0.354 28 c C -0.189 174.031 174.090 0.216 0.000 1.218 28 c CA -0.532 55.894 56.329 0.161 0.000 2.154 28 c CB 0.381 42.931 42.510 0.066 0.000 2.391 28 c HN 0.703 nan 8.230 nan 0.000 0.540 29 K N 0.634 121.138 120.400 0.174 0.000 2.542 29 K HA 0.423 4.743 4.320 0.001 0.000 0.259 29 K C -1.298 175.235 176.600 -0.113 0.000 0.932 29 K CA -0.486 55.810 56.287 0.016 0.000 0.820 29 K CB 1.735 34.155 32.500 -0.133 0.000 1.345 29 K HN 0.742 nan 8.250 nan 0.000 0.432 30 c N 2.819 121.361 118.600 -0.098 0.000 2.652 30 c HA 0.221 4.791 4.570 0.001 0.000 0.412 30 c C 0.907 174.926 174.090 -0.118 0.000 1.294 30 c CA -0.703 55.567 56.329 -0.098 0.000 2.127 30 c CB -0.754 41.747 42.510 -0.015 0.000 2.691 30 c HN 0.618 nan 8.230 nan 0.000 0.615 31 L N 2.575 123.724 121.223 -0.124 0.000 2.476 31 L HA 0.167 4.507 4.340 0.001 0.000 0.264 31 L C 0.008 176.945 176.870 0.112 0.000 1.224 31 L CA -0.655 54.159 54.840 -0.043 0.000 0.821 31 L CB 0.027 42.040 42.059 -0.078 0.000 1.101 31 L HN 0.429 nan 8.230 nan 0.000 0.488 32 L N 1.903 123.183 121.223 0.095 0.000 2.514 32 L HA 0.006 4.346 4.340 0.001 0.000 0.280 32 L C 0.790 177.731 176.870 0.119 0.000 1.223 32 L CA 0.625 55.512 54.840 0.077 0.000 0.864 32 L CB -0.524 41.561 42.059 0.044 0.000 1.118 32 L HN 0.616 nan 8.230 nan 0.000 0.494 33 N N -0.614 118.098 118.700 0.020 0.000 2.878 33 N HA -0.256 4.484 4.740 0.001 0.000 0.247 33 N C -1.133 174.241 175.510 -0.227 0.000 1.021 33 N CA 1.217 54.207 53.050 -0.099 0.000 0.873 33 N CB -1.673 36.724 38.487 -0.149 0.000 1.128 33 N HN 0.581 nan 8.380 nan 0.000 0.571 34 Y N 0.175 120.456 120.300 -0.031 0.000 2.446 34 Y HA 0.501 5.051 4.550 0.001 0.000 0.345 34 Y C 0.435 176.314 175.900 -0.034 0.000 0.984 34 Y CA -0.974 57.108 58.100 -0.031 0.000 1.058 34 Y CB 1.624 40.063 38.460 -0.035 0.000 1.220 34 Y HN -0.050 nan 8.280 nan 0.000 0.455 35 K N 1.422 121.896 120.400 0.124 0.000 2.328 35 K HA 0.451 4.771 4.320 0.001 0.000 0.246 35 K C -1.124 175.509 176.600 0.055 0.000 0.955 35 K CA -1.194 55.129 56.287 0.060 0.000 0.817 35 K CB 2.185 34.700 32.500 0.024 0.000 1.208 35 K HN 0.650 nan 8.250 nan 0.000 0.432 36 Q N 2.063 121.881 119.800 0.030 0.000 2.286 36 Q HA -0.015 4.326 4.340 0.001 0.000 0.267 36 Q C -1.005 175.006 176.000 0.019 0.000 1.028 36 Q CA 0.252 56.068 55.803 0.021 0.000 0.901 36 Q CB 0.672 29.418 28.738 0.012 0.000 1.183 36 Q HN 0.723 nan 8.270 nan 0.000 0.392 37 E N 4.364 124.576 120.200 0.020 0.000 2.437 37 E HA 0.369 4.719 4.350 0.001 0.000 0.238 37 E C -0.054 176.554 176.600 0.013 0.000 0.969 37 E CA 0.214 56.623 56.400 0.016 0.000 0.759 37 E CB 0.269 29.981 29.700 0.020 0.000 1.283 37 E HN 1.025 nan 8.360 nan 0.000 0.416 38 G N 4.479 113.285 108.800 0.010 0.000 2.523 38 G HA2 -0.302 3.658 3.960 0.001 0.000 0.271 38 G HA3 -0.302 3.658 3.960 0.001 0.000 0.271 38 G C 0.243 175.148 174.900 0.008 0.000 1.146 38 G CA 0.216 45.321 45.100 0.008 0.000 0.961 38 G HN 0.572 nan 8.290 nan 0.000 0.549 39 D N 2.437 122.841 120.400 0.006 0.000 2.395 39 D HA 0.305 4.945 4.640 0.001 0.000 0.226 39 D C 0.845 177.146 176.300 0.000 0.000 1.146 39 D CA 0.664 54.667 54.000 0.004 0.000 0.830 39 D CB 0.053 40.855 40.800 0.004 0.000 0.958 39 D HN 0.662 nan 8.370 nan 0.000 0.501 40 K N -1.464 118.937 120.400 0.002 0.000 2.480 40 K HA 0.656 4.977 4.320 0.001 0.000 0.258 40 K C -0.973 175.629 176.600 0.003 0.000 0.990 40 K CA -0.814 55.471 56.287 -0.003 0.000 0.857 40 K CB 1.422 33.923 32.500 0.001 0.000 1.384 40 K HN -0.205 nan 8.250 nan 0.000 0.446 41 c N 1.013 119.608 118.600 -0.008 0.000 2.366 41 c HA 0.765 5.335 4.570 0.001 0.000 0.345 41 c C 0.156 174.302 174.090 0.094 0.000 1.209 41 c CA -0.420 55.921 56.329 0.020 0.000 2.050 41 c CB 1.188 43.665 42.510 -0.054 0.000 2.359 41 c HN 0.612 nan 8.230 nan 0.000 0.527 42 V N 0.907 120.940 119.914 0.199 0.000 3.103 42 V HA 0.451 4.571 4.120 0.001 0.000 0.311 42 V C -0.894 175.353 176.094 0.255 0.000 1.322 42 V CA -0.544 61.894 62.300 0.230 0.000 1.063 42 V CB 2.217 34.098 31.823 0.097 0.000 1.090 42 V HN 0.950 nan 8.190 nan 0.000 0.462 43 E N 2.088 122.311 120.200 0.037 0.000 2.354 43 E HA 0.222 4.573 4.350 0.001 0.000 0.269 43 E C -0.568 175.946 176.600 -0.142 0.000 1.036 43 E CA 0.045 56.307 56.400 -0.230 0.000 0.876 43 E CB 0.604 30.180 29.700 -0.208 0.000 1.009 43 E HN 0.522 nan 8.360 nan 0.000 0.416 44 N N 4.224 122.808 118.700 -0.192 0.000 2.716 44 N HA 0.169 4.910 4.740 0.001 0.000 0.253 44 N C -2.229 173.215 175.510 -0.109 0.000 1.170 44 N CA -1.865 51.122 53.050 -0.104 0.000 0.807 44 N CB 0.928 39.381 38.487 -0.057 0.000 1.183 44 N HN 0.155 nan 8.380 nan 0.000 0.524 45 P HA -0.092 nan 4.420 nan 0.000 0.220 45 P C -0.604 176.662 177.300 -0.057 0.000 1.144 45 P CA 1.300 64.354 63.100 -0.078 0.000 0.800 45 P CB 0.070 31.733 31.700 -0.061 0.000 0.772 46 N N -1.232 117.439 118.700 -0.048 0.000 2.914 46 N HA 0.159 4.899 4.740 0.001 0.000 0.304 46 N C -2.058 173.433 175.510 -0.032 0.000 1.727 46 N CA -1.377 51.652 53.050 -0.035 0.000 0.986 46 N CB 0.650 39.121 38.487 -0.027 0.000 1.297 46 N HN 0.089 nan 8.380 nan 0.000 0.490 47 P HA -0.164 nan 4.420 nan 0.000 0.216 47 P C -0.155 177.132 177.300 -0.023 0.000 1.154 47 P CA 1.395 64.478 63.100 -0.030 0.000 0.865 47 P CB 0.100 31.782 31.700 -0.031 0.000 0.789 48 T N -2.083 112.458 114.554 -0.021 0.000 0.578 48 T HA -0.194 4.156 4.350 0.001 0.000 0.769 48 T C 1.120 175.809 174.700 -0.018 0.000 0.992 48 T CA 0.304 62.393 62.100 -0.018 0.000 4.055 48 T CB -1.285 67.573 68.868 -0.017 0.000 2.290 48 T HN 0.197 nan 8.240 nan 0.000 0.395 49 c N 3.537 122.127 118.600 -0.017 0.000 2.422 49 c HA -0.092 4.478 4.570 0.001 0.000 0.279 49 c C 2.644 176.724 174.090 -0.016 0.000 1.305 49 c CA 1.120 57.439 56.329 -0.017 0.000 1.757 49 c CB -1.330 41.171 42.510 -0.016 0.000 1.962 49 c HN 0.962 nan 8.230 nan 0.000 0.499 50 N N 0.030 118.721 118.700 -0.014 0.000 2.104 50 N HA -0.129 4.612 4.740 0.001 0.000 0.190 50 N C 0.821 176.323 175.510 -0.013 0.000 1.024 50 N CA 0.643 53.685 53.050 -0.013 0.000 0.853 50 N CB -0.022 38.458 38.487 -0.011 0.000 1.008 50 N HN 0.609 nan 8.380 nan 0.000 0.424 51 E N 1.225 121.417 120.200 -0.014 0.000 2.130 51 E HA -0.008 4.342 4.350 0.001 0.000 0.284 51 E C -0.478 176.112 176.600 -0.016 0.000 1.018 51 E CA -0.079 56.313 56.400 -0.013 0.000 0.817 51 E CB 0.210 29.903 29.700 -0.012 0.000 1.078 51 E HN 0.216 nan 8.360 nan 0.000 0.396 52 N N 4.600 123.290 118.700 -0.016 0.000 2.741 52 N HA -0.309 4.431 4.740 0.001 0.000 0.251 52 N C -0.285 175.210 175.510 -0.025 0.000 1.112 52 N CA 0.766 53.805 53.050 -0.019 0.000 0.750 52 N CB -0.706 37.771 38.487 -0.018 0.000 1.119 52 N HN 0.848 nan 8.380 nan 0.000 0.561 53 N N -1.051 117.635 118.700 -0.024 0.000 2.747 53 N HA -0.188 4.552 4.740 0.001 0.000 0.249 53 N C 0.753 176.245 175.510 -0.030 0.000 1.107 53 N CA 2.373 55.407 53.050 -0.027 0.000 0.707 53 N CB -1.466 37.002 38.487 -0.032 0.000 1.054 53 N HN 0.983 nan 8.380 nan 0.000 0.555 54 G N -1.948 106.836 108.800 -0.026 0.000 2.196 54 G HA2 -0.090 3.870 3.960 0.001 0.000 0.268 54 G HA3 -0.090 3.870 3.960 0.001 0.000 0.268 54 G C 1.551 176.432 174.900 -0.031 0.000 0.975 54 G CA 1.155 46.239 45.100 -0.026 0.000 0.648 54 G HN 1.779 nan 8.290 nan 0.000 0.538 55 G N -2.489 106.286 108.800 -0.041 0.000 2.179 55 G HA2 -0.091 3.869 3.960 0.001 0.000 0.220 55 G HA3 -0.091 3.869 3.960 0.001 0.000 0.220 55 G C 0.646 175.492 174.900 -0.090 0.000 0.990 55 G CA 0.422 45.486 45.100 -0.059 0.000 0.646 55 G HN 1.495 nan 8.290 nan 0.000 0.517 56 c N 0.918 119.474 118.600 -0.072 0.000 2.657 56 c HA 0.508 5.078 4.570 0.001 0.000 0.404 56 c C 1.169 175.203 174.090 -0.093 0.000 1.291 56 c CA -0.069 56.212 56.329 -0.080 0.000 2.218 56 c CB 0.577 43.057 42.510 -0.051 0.000 2.687 56 c HN 0.656 nan 8.230 nan 0.000 0.634 57 D N 0.439 120.777 120.400 -0.104 0.000 2.406 57 D HA 0.213 4.853 4.640 0.001 0.000 0.234 57 D C 1.009 177.272 176.300 -0.062 0.000 1.196 57 D CA 0.654 54.601 54.000 -0.088 0.000 0.881 57 D CB 0.617 41.374 40.800 -0.072 0.000 1.205 57 D HN 0.648 nan 8.370 nan 0.000 0.453 58 A N 2.537 125.325 122.820 -0.053 0.000 2.067 58 A HA -0.115 4.206 4.320 0.001 0.000 0.219 58 A C 1.242 178.797 177.584 -0.047 0.000 1.158 58 A CA 1.167 53.177 52.037 -0.044 0.000 0.661 58 A CB -0.012 18.967 19.000 -0.036 0.000 0.801 58 A HN 0.646 nan 8.150 nan 0.000 0.452 59 D N -0.451 119.913 120.400 -0.059 0.000 2.388 59 D HA 0.419 5.059 4.640 0.001 0.000 0.221 59 D C 0.143 176.411 176.300 -0.054 0.000 1.133 59 D CA 0.546 54.509 54.000 -0.062 0.000 0.831 59 D CB 0.435 41.182 40.800 -0.088 0.000 0.962 59 D HN 0.382 nan 8.370 nan 0.000 0.502 60 A N 0.658 123.451 122.820 -0.046 0.000 2.350 60 A HA 0.527 4.848 4.320 0.001 0.000 0.324 60 A C -0.111 177.454 177.584 -0.032 0.000 1.118 60 A CA -0.704 51.310 52.037 -0.038 0.000 0.783 60 A CB 1.950 20.928 19.000 -0.037 0.000 1.236 60 A HN -0.090 nan 8.150 nan 0.000 0.457 61 K N 0.750 121.134 120.400 -0.027 0.000 2.276 61 K HA 0.383 4.703 4.320 0.001 0.000 0.283 61 K C -0.739 175.849 176.600 -0.020 0.000 1.044 61 K CA -0.136 56.138 56.287 -0.022 0.000 0.944 61 K CB 0.746 33.235 32.500 -0.019 0.000 1.012 61 K HN 0.726 nan 8.250 nan 0.000 0.472 62 c N 5.446 124.035 118.600 -0.020 0.000 2.281 62 c HA 0.754 5.324 4.570 0.001 0.000 0.325 62 c C -0.304 173.777 174.090 -0.014 0.000 1.282 62 c CA -0.064 56.254 56.329 -0.018 0.000 1.640 62 c CB -0.899 41.598 42.510 -0.022 0.000 2.288 62 c HN 0.955 nan 8.230 nan 0.000 0.507 63 T N 2.883 117.430 114.554 -0.012 0.000 2.930 63 T HA 0.826 5.176 4.350 0.001 0.000 0.290 63 T C -1.095 173.600 174.700 -0.010 0.000 1.052 63 T CA -0.568 61.526 62.100 -0.010 0.000 1.017 63 T CB 1.750 70.614 68.868 -0.008 0.000 1.137 63 T HN 0.830 nan 8.240 nan 0.000 0.511 64 E N 0.255 120.449 120.200 -0.009 0.000 2.356 64 E HA 0.567 4.917 4.350 0.001 0.000 0.275 64 E C -1.375 175.220 176.600 -0.008 0.000 0.904 64 E CA -1.024 55.370 56.400 -0.010 0.000 0.757 64 E CB 2.345 32.038 29.700 -0.012 0.000 1.232 64 E HN 0.692 nan 8.360 nan 0.000 0.442 65 E N 1.343 121.538 120.200 -0.008 0.000 2.195 65 E HA 0.102 4.453 4.350 0.001 0.000 0.271 65 E C -0.364 176.231 176.600 -0.008 0.000 0.923 65 E CA -0.526 55.870 56.400 -0.007 0.000 0.790 65 E CB 1.939 31.636 29.700 -0.005 0.000 1.155 65 E HN 0.743 nan 8.360 nan 0.000 0.402 66 D N 1.322 121.717 120.400 -0.007 0.000 2.034 66 D HA -0.416 4.224 4.640 0.001 0.000 0.605 66 D C 0.943 177.238 176.300 -0.010 0.000 0.732 66 D CA 3.606 57.602 54.000 -0.008 0.000 1.697 66 D CB -0.044 40.752 40.800 -0.007 0.000 0.219 66 D HN 0.504 nan 8.370 nan 0.000 0.339 67 S N -3.849 111.845 115.700 -0.010 0.000 6.075 67 S HA 0.571 5.042 4.470 0.001 0.000 0.116 67 S C 1.005 175.597 174.600 -0.014 0.000 1.284 67 S CA 0.419 58.611 58.200 -0.013 0.000 1.186 67 S CB 0.992 64.185 63.200 -0.012 0.000 1.959 67 S HN 1.341 nan 8.310 nan 0.000 0.634 68 G N 1.352 110.144 108.800 -0.013 0.000 2.460 68 G HA2 -0.053 3.907 3.960 0.001 0.000 0.208 68 G HA3 -0.053 3.907 3.960 0.001 0.000 0.208 68 G C -0.059 174.833 174.900 -0.013 0.000 1.185 68 G CA 0.032 45.124 45.100 -0.013 0.000 1.262 68 G HN 1.286 nan 8.290 nan 0.000 0.522 69 S N 2.180 117.869 115.700 -0.017 0.000 3.870 69 S HA 0.332 4.802 4.470 0.001 0.000 0.198 69 S C 1.056 175.646 174.600 -0.017 0.000 1.336 69 S CA 1.034 59.224 58.200 -0.017 0.000 1.049 69 S CB -0.887 62.300 63.200 -0.021 0.000 1.412 69 S HN 0.803 nan 8.310 nan 0.000 0.448 70 N N 0.229 118.920 118.700 -0.014 0.000 2.967 70 N HA -0.141 4.600 4.740 0.001 0.000 0.212 70 N C 0.010 175.510 175.510 -0.015 0.000 0.884 70 N CA 1.539 54.581 53.050 -0.014 0.000 1.030 70 N CB -1.181 37.298 38.487 -0.013 0.000 1.018 70 N HN 0.726 nan 8.380 nan 0.000 0.596 71 G N -0.664 108.125 108.800 -0.018 0.000 2.380 71 G HA2 0.477 4.437 3.960 0.001 0.000 0.305 71 G HA3 0.477 4.437 3.960 0.001 0.000 0.305 71 G C -1.612 173.273 174.900 -0.025 0.000 1.672 71 G CA -0.209 44.880 45.100 -0.020 0.000 0.904 71 G HN 0.294 nan 8.290 nan 0.000 0.686 72 K N -0.784 119.603 120.400 -0.023 0.000 4.685 72 K HA 0.015 4.335 4.320 0.001 0.000 0.926 72 K C -0.534 176.049 176.600 -0.027 0.000 1.632 72 K CA 0.777 57.049 56.287 -0.026 0.000 1.408 72 K CB -0.519 31.962 32.500 -0.032 0.000 2.811 72 K HN 1.074 nan 8.250 nan 0.000 0.212 73 K N 2.580 122.968 120.400 -0.021 0.000 2.385 73 K HA 0.878 5.198 4.320 0.001 0.000 0.248 73 K C -1.496 175.095 176.600 -0.014 0.000 0.955 73 K CA -0.931 55.346 56.287 -0.017 0.000 0.816 73 K CB 1.423 33.916 32.500 -0.011 0.000 1.250 73 K HN 0.340 nan 8.250 nan 0.000 0.434 74 I N 1.724 122.288 120.570 -0.010 0.000 2.548 74 I HA 0.380 4.551 4.170 0.001 0.000 0.287 74 I C -1.490 174.626 176.117 -0.003 0.000 1.103 74 I CA 0.184 61.478 61.300 -0.009 0.000 1.049 74 I CB 2.487 40.479 38.000 -0.013 0.000 1.232 74 I HN 0.702 nan 8.210 nan 0.000 0.429 75 T N 5.761 120.313 114.554 -0.004 0.000 2.841 75 T HA 0.551 4.901 4.350 0.001 0.000 0.283 75 T C -0.923 173.774 174.700 -0.004 0.000 1.000 75 T CA -0.303 61.797 62.100 0.000 0.000 0.977 75 T CB 0.892 69.761 68.868 0.002 0.000 0.979 75 T HN 0.547 nan 8.240 nan 0.000 0.446 76 c N 2.176 120.775 118.600 -0.002 0.000 2.562 76 c HA 0.811 5.381 4.570 0.001 0.000 0.332 76 c C 0.006 174.094 174.090 -0.003 0.000 1.201 76 c CA -0.744 55.580 56.329 -0.008 0.000 1.803 76 c CB 1.104 43.606 42.510 -0.014 0.000 2.328 76 c HN 0.936 nan 8.230 nan 0.000 0.500 77 E N 0.518 120.712 120.200 -0.010 0.000 2.349 77 E HA 0.258 4.608 4.350 0.001 0.000 0.290 77 E C -1.494 175.093 176.600 -0.022 0.000 0.901 77 E CA -0.324 56.070 56.400 -0.010 0.000 0.800 77 E CB 1.207 30.901 29.700 -0.009 0.000 1.303 77 E HN 0.813 nan 8.360 nan 0.000 0.397 78 c N 4.077 122.661 118.600 -0.026 0.000 2.667 78 c HA 0.059 4.629 4.570 0.001 0.000 0.385 78 c C 2.104 176.158 174.090 -0.059 0.000 1.299 78 c CA 0.283 56.585 56.329 -0.045 0.000 1.554 78 c CB -1.275 41.206 42.510 -0.048 0.000 2.275 78 c HN 0.760 nan 8.230 nan 0.000 0.588 79 T N -0.102 114.422 114.554 -0.050 0.000 2.995 79 T HA -0.063 4.288 4.350 0.001 0.000 0.269 79 T C 0.753 175.424 174.700 -0.048 0.000 1.091 79 T CA 0.654 62.727 62.100 -0.044 0.000 1.128 79 T CB 0.019 68.866 68.868 -0.034 0.000 0.891 79 T HN 0.476 nan 8.240 nan 0.000 0.492 80 K N 2.702 123.068 120.400 -0.057 0.000 2.436 80 K HA 0.261 4.581 4.320 0.001 0.000 0.275 80 K C -1.522 175.056 176.600 -0.037 0.000 0.999 80 K CA -2.088 54.174 56.287 -0.042 0.000 0.980 80 K CB 0.316 32.779 32.500 -0.063 0.000 0.919 80 K HN -0.000 nan 8.250 nan 0.000 0.484 81 P HA -0.235 nan 4.420 nan 0.000 0.216 81 P C -0.766 176.503 177.300 -0.051 0.000 1.151 81 P CA 1.759 64.853 63.100 -0.009 0.000 0.953 81 P CB 0.026 31.743 31.700 0.028 0.000 0.789 82 D N -2.097 118.297 120.400 -0.010 0.000 2.456 82 D HA 0.457 5.097 4.640 0.001 0.000 0.287 82 D C -0.800 175.458 176.300 -0.069 0.000 1.186 82 D CA -0.562 53.388 54.000 -0.084 0.000 0.916 82 D CB 0.288 41.090 40.800 0.004 0.000 1.029 82 D HN -0.202 nan 8.370 nan 0.000 0.498 83 S N 1.103 116.628 115.700 -0.292 0.000 2.572 83 S HA 0.455 4.926 4.470 0.001 0.000 0.274 83 S C -1.623 172.742 174.600 -0.391 0.000 1.150 83 S CA -0.664 57.458 58.200 -0.129 0.000 0.944 83 S CB 0.508 63.707 63.200 -0.002 0.000 1.071 83 S HN 0.344 nan 8.310 nan 0.000 0.479 84 Y N 2.392 122.750 120.300 0.096 0.000 2.528 84 Y HA 0.539 5.089 4.550 0.000 0.000 0.335 84 Y C -2.237 173.705 175.900 0.069 0.000 1.093 84 Y CA -2.405 55.736 58.100 0.068 0.000 1.134 84 Y CB 0.706 39.201 38.460 0.057 0.000 1.253 84 Y HN 0.428 nan 8.280 nan 0.000 0.478 85 P HA 0.241 nan 4.420 nan 0.000 0.276 85 P C -1.089 176.290 177.300 0.131 0.000 1.230 85 P CA 0.048 63.227 63.100 0.131 0.000 0.776 85 P CB 0.603 32.360 31.700 0.095 0.000 0.888 86 L N 4.000 125.316 121.223 0.155 0.000 2.385 86 L HA 0.466 4.806 4.340 0.001 0.000 0.273 86 L C -0.113 176.874 176.870 0.196 0.000 0.990 86 L CA -0.929 53.989 54.840 0.130 0.000 0.821 86 L CB 0.812 43.057 42.059 0.310 0.000 1.279 86 L HN 0.374 nan 8.230 nan 0.000 0.412 87 F N 2.961 122.993 119.950 0.137 0.000 2.773 87 F HA -0.288 4.240 4.527 0.001 0.000 0.251 87 F C 0.824 176.634 175.800 0.015 0.000 1.020 87 F CA 0.717 58.759 58.000 0.070 0.000 0.924 87 F CB -1.362 37.677 39.000 0.066 0.000 0.919 87 F HN 0.752 nan 8.300 nan 0.000 0.846 88 D N -0.647 119.830 120.400 0.129 0.000 3.039 88 D HA -0.237 4.404 4.640 0.001 0.000 0.222 88 D C 1.382 177.713 176.300 0.052 0.000 1.179 88 D CA 2.145 56.193 54.000 0.080 0.000 0.880 88 D CB -1.203 39.645 40.800 0.079 0.000 1.115 88 D HN 1.265 nan 8.370 nan 0.000 0.416 89 G N -1.079 107.754 108.800 0.054 0.000 2.192 89 G HA2 -0.276 3.685 3.960 0.001 0.000 0.193 89 G HA3 -0.276 3.685 3.960 0.001 0.000 0.193 89 G C 0.994 175.861 174.900 -0.055 0.000 0.999 89 G CA 0.213 45.322 45.100 0.014 0.000 0.659 89 G HN 0.304 nan 8.290 nan 0.000 0.503 90 I N 0.224 120.729 120.570 -0.109 0.000 2.208 90 I HA 0.156 4.326 4.170 0.001 0.000 0.245 90 I C 1.279 177.055 176.117 -0.567 0.000 1.097 90 I CA 0.982 62.047 61.300 -0.392 0.000 1.363 90 I CB -0.915 36.767 38.000 -0.529 0.000 1.051 90 I HN 0.263 nan 8.210 nan 0.000 0.413 91 F N -1.653 118.318 119.950 0.035 0.000 2.611 91 F HA 0.479 5.006 4.527 0.001 0.000 0.324 91 F C 0.142 175.903 175.800 -0.064 0.000 1.061 91 F CA -0.989 56.940 58.000 -0.118 0.000 0.954 91 F CB 1.426 40.347 39.000 -0.130 0.000 1.301 91 F HN -0.292 nan 8.300 nan 0.000 0.482 92 c N 0.455 119.085 118.600 0.050 0.000 2.707 92 c HA 0.696 5.267 4.570 0.001 0.000 0.313 92 c C -0.003 174.120 174.090 0.054 0.000 1.209 92 c CA -0.934 55.425 56.329 0.051 0.000 1.635 92 c CB 1.615 44.112 42.510 -0.021 0.000 2.206 92 c HN 0.907 nan 8.230 nan 0.000 0.485 93 S N 0.750 116.537 115.700 0.144 0.000 2.681 93 S HA 0.813 5.283 4.470 0.001 0.000 0.270 93 S C -0.897 173.950 174.600 0.411 0.000 1.209 93 S CA -0.011 58.306 58.200 0.195 0.000 0.988 93 S CB 0.884 64.337 63.200 0.420 0.000 1.006 93 S HN 0.900 nan 8.310 nan 0.000 0.558 94 H N -1.718 117.617 119.070 0.443 0.000 2.935 94 H HA 0.403 4.960 4.556 0.000 0.000 0.297 94 H C -1.709 173.874 175.328 0.425 0.000 1.423 94 H CA -0.487 55.781 56.048 0.366 0.000 1.161 94 H CB 1.012 30.928 29.762 0.256 0.000 1.841 94 H HN 0.865 nan 8.280 nan 0.000 0.506 95 H N 0.462 119.572 119.070 0.067 0.000 2.488 95 H HA 0.645 5.202 4.556 0.001 0.000 0.322 95 H C -0.333 175.020 175.328 0.042 0.000 1.078 95 H CA 0.590 56.648 56.048 0.017 0.000 1.260 95 H CB 0.384 30.110 29.762 -0.060 0.000 1.425 95 H HN 0.830 nan 8.280 nan 0.000 0.471 96 H N 0.000 119.010 119.070 -0.099 0.000 2.539 96 H HA 0.000 4.556 4.556 0.001 0.000 0.296 96 H CA 0.000 nan 56.048 nan 0.000 1.023 96 H CB 0.000 nan 29.762 nan 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496