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 2z3q_1_D DATA FIRST_RESID -3 DATA SEQUENCE MAISITcPPP MSVEHADIWV KSYSLYSRER YIcNSGFKRK AGTSSLTEcV DATA SEQUENCE LNKATNVAHW TTPSLKcIRD PALVHQR 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 -3 M HA 0.000 nan 4.480 nan 0.000 0.000 -3 M C 0.000 176.294 176.300 -0.010 0.000 0.000 -3 M CA 0.000 55.291 55.300 -0.014 0.000 0.000 -3 M CB 0.000 32.586 32.600 -0.023 0.000 0.000 -2 A N 1.036 123.850 122.820 -0.010 0.000 2.840 -2 A HA 0.618 4.938 4.320 0.000 0.000 0.269 -2 A C 0.816 178.377 177.584 -0.038 0.000 1.439 -2 A CA 0.156 52.180 52.037 -0.021 0.000 1.083 -2 A CB -0.861 18.132 19.000 -0.012 0.000 1.019 -2 A HN 0.420 nan 8.150 nan 0.000 0.607 -1 I N -1.319 119.231 120.570 -0.034 0.000 4.240 -1 I HA 0.135 4.305 4.170 0.000 0.000 0.331 -1 I C 1.011 177.103 176.117 -0.043 0.000 1.381 -1 I CA 0.633 61.913 61.300 -0.033 0.000 1.136 -1 I CB 0.093 38.086 38.000 -0.011 0.000 1.137 -1 I HN 0.221 nan 8.210 nan 0.000 0.411 0 S N 0.910 116.582 115.700 -0.047 0.000 2.650 0 S HA 0.395 4.866 4.470 0.000 0.000 0.240 0 S C 0.817 175.379 174.600 -0.063 0.000 1.007 0 S CA -0.347 57.825 58.200 -0.046 0.000 0.984 0 S CB 0.459 63.642 63.200 -0.029 0.000 0.910 0 S HN 0.171 nan 8.310 nan 0.000 0.509 1 I N 3.241 123.757 120.570 -0.091 0.000 2.710 1 I HA 0.161 4.332 4.170 0.000 0.000 0.286 1 I C 0.727 176.770 176.117 -0.124 0.000 1.181 1 I CA 0.091 61.327 61.300 -0.107 0.000 1.430 1 I CB 0.112 38.032 38.000 -0.133 0.000 1.367 1 I HN 0.110 nan 8.210 nan 0.000 0.577 2 T N 2.584 117.083 114.554 -0.091 0.000 2.908 2 T HA 0.488 4.838 4.350 0.000 0.000 0.290 2 T C -0.355 174.298 174.700 -0.079 0.000 1.034 2 T CA -0.728 61.333 62.100 -0.066 0.000 1.010 2 T CB 1.629 70.501 68.868 0.007 0.000 1.068 2 T HN 0.628 nan 8.240 nan 0.000 0.481 3 c N 3.521 122.079 118.600 -0.070 0.000 2.443 3 c HA 0.705 5.275 4.570 0.000 0.000 0.369 3 c C -1.459 172.725 174.090 0.157 0.000 1.241 3 c CA -0.916 55.341 56.329 -0.119 0.000 2.413 3 c CB 0.581 42.671 42.510 -0.700 0.000 2.451 3 c HN 0.832 nan 8.230 nan 0.000 0.595 4 P HA 0.361 nan 4.420 nan 0.000 0.297 4 P C -2.878 174.685 177.300 0.438 0.000 1.307 4 P CA -1.319 61.901 63.100 0.198 0.000 0.773 4 P CB -0.505 31.279 31.700 0.139 0.000 1.265 5 P HA 0.196 nan 4.420 nan 0.000 0.266 5 P C -2.241 175.202 177.300 0.239 0.000 1.195 5 P CA -0.562 62.691 63.100 0.255 0.000 0.768 5 P CB -1.318 30.432 31.700 0.083 0.000 0.838 6 P HA 0.164 nan 4.420 nan 0.000 0.274 6 P C -0.046 177.261 177.300 0.012 0.000 1.231 6 P CA 0.024 63.014 63.100 -0.184 0.000 0.790 6 P CB 0.287 31.564 31.700 -0.704 0.000 0.951 7 M N 0.718 120.387 119.600 0.115 0.000 2.202 7 M HA 0.153 4.633 4.480 0.000 0.000 0.316 7 M C 0.942 177.294 176.300 0.088 0.000 1.138 7 M CA 0.154 55.504 55.300 0.083 0.000 1.151 7 M CB 0.010 32.654 32.600 0.074 0.000 1.422 7 M HN 0.432 nan 8.290 nan 0.000 0.471 8 S N 0.616 116.327 115.700 0.018 0.000 2.617 8 S HA 0.636 5.106 4.470 0.000 0.000 0.269 8 S C -0.362 174.176 174.600 -0.104 0.000 1.292 8 S CA -0.897 57.303 58.200 0.000 0.000 1.010 8 S CB 1.178 64.348 63.200 -0.051 0.000 0.944 8 S HN 0.462 nan 8.310 nan 0.000 0.536 9 V N 1.812 121.616 119.914 -0.185 0.000 2.495 9 V HA 0.387 4.507 4.120 0.000 0.000 0.298 9 V C 0.277 176.230 176.094 -0.235 0.000 1.031 9 V CA -0.835 61.276 62.300 -0.315 0.000 0.871 9 V CB 1.476 32.934 31.823 -0.610 0.000 0.988 9 V HN 1.051 nan 8.190 nan 0.000 0.432 10 E N 4.199 124.245 120.200 -0.255 0.000 2.465 10 E HA -0.038 4.312 4.350 0.000 0.000 0.260 10 E C 0.162 176.538 176.600 -0.372 0.000 0.980 10 E CA 0.216 56.390 56.400 -0.375 0.000 0.927 10 E CB 0.081 29.531 29.700 -0.417 0.000 0.934 10 E HN 0.803 nan 8.360 nan 0.000 0.459 11 H N -0.639 118.247 119.070 -0.306 0.000 2.899 11 H HA -0.222 4.334 4.556 0.000 0.000 0.282 11 H C -0.666 174.483 175.328 -0.299 0.000 1.198 11 H CA 0.965 56.715 56.048 -0.496 0.000 1.140 11 H CB -1.897 27.307 29.762 -0.930 0.000 1.317 11 H HN 0.486 nan 8.280 nan 0.000 0.375 12 A N -0.488 122.282 122.820 -0.084 0.000 2.485 12 A HA 0.682 5.003 4.320 0.000 0.000 0.292 12 A C -0.464 177.112 177.584 -0.013 0.000 1.147 12 A CA -0.364 51.675 52.037 0.002 0.000 0.750 12 A CB 2.936 21.948 19.000 0.020 0.000 1.331 12 A HN 0.105 nan 8.150 nan 0.000 0.419 13 D N -0.841 119.538 120.400 -0.035 0.000 2.652 13 D HA 0.710 5.350 4.640 0.000 0.000 0.285 13 D C -1.538 174.473 176.300 -0.482 0.000 1.173 13 D CA -0.073 53.733 54.000 -0.323 0.000 0.981 13 D CB 2.113 42.550 40.800 -0.605 0.000 1.440 13 D HN 0.572 nan 8.370 nan 0.000 0.485 14 I N -0.308 119.716 120.570 -0.910 0.000 2.827 14 I HA 0.405 4.575 4.170 0.000 0.000 0.298 14 I C -1.537 174.002 176.117 -0.963 0.000 1.235 14 I CA -0.680 60.145 61.300 -0.791 0.000 1.021 14 I CB 1.933 39.340 38.000 -0.988 0.000 1.259 14 I HN 0.317 nan 8.210 nan 0.000 0.427 15 W N 7.511 128.673 121.300 -0.230 0.000 2.485 15 W HA 0.371 5.032 4.660 0.000 0.000 0.297 15 W C -0.936 175.456 176.519 -0.212 0.000 0.999 15 W CA -0.564 56.684 57.345 -0.162 0.000 1.512 15 W CB 1.591 30.993 29.460 -0.098 0.000 1.322 15 W HN 0.103 nan 8.180 nan 0.000 0.419 16 V N 4.104 123.915 119.914 -0.172 0.000 2.529 16 V HA -0.053 4.067 4.120 0.000 0.000 0.292 16 V C 1.208 177.212 176.094 -0.150 0.000 1.028 16 V CA 0.761 62.870 62.300 -0.318 0.000 1.074 16 V CB 1.117 32.487 31.823 -0.754 0.000 0.958 16 V HN 0.438 nan 8.190 nan 0.000 0.481 17 K N 2.339 122.676 120.400 -0.105 0.000 2.262 17 K HA 0.124 4.444 4.320 0.000 0.000 0.200 17 K C 0.666 177.262 176.600 -0.007 0.000 1.049 17 K CA 0.583 56.859 56.287 -0.018 0.000 0.979 17 K CB 0.400 32.901 32.500 0.002 0.000 0.773 17 K HN 0.581 nan 8.250 nan 0.000 0.474 18 S N -0.750 114.910 115.700 -0.067 0.000 2.566 18 S HA 0.292 4.762 4.470 0.000 0.000 0.273 18 S C -0.988 173.602 174.600 -0.017 0.000 1.157 18 S CA -0.745 57.467 58.200 0.020 0.000 0.938 18 S CB 0.612 63.839 63.200 0.045 0.000 1.087 18 S HN 0.176 nan 8.310 nan 0.000 0.474 19 Y N 2.545 122.934 120.300 0.149 0.000 2.485 19 Y HA 0.257 4.807 4.550 0.000 0.000 0.260 19 Y C 1.546 177.423 175.900 -0.040 0.000 1.173 19 Y CA -0.013 58.184 58.100 0.161 0.000 1.252 19 Y CB 0.340 38.889 38.460 0.150 0.000 1.123 19 Y HN 0.683 nan 8.280 nan 0.000 0.524 20 S N -0.125 115.609 115.700 0.058 0.000 2.614 20 S HA 0.233 4.703 4.470 0.000 0.000 0.265 20 S C -0.013 174.471 174.600 -0.194 0.000 1.303 20 S CA -0.868 57.299 58.200 -0.055 0.000 1.000 20 S CB 0.846 64.031 63.200 -0.024 0.000 0.935 20 S HN 0.265 nan 8.310 nan 0.000 0.551 21 L N 2.179 123.222 121.223 -0.301 0.000 2.525 21 L HA 0.025 4.365 4.340 0.000 0.000 0.278 21 L C -0.127 176.442 176.870 -0.502 0.000 1.218 21 L CA 0.333 54.824 54.840 -0.582 0.000 0.878 21 L CB -0.526 41.017 42.059 -0.859 0.000 1.127 21 L HN 0.972 nan 8.230 nan 0.000 0.492 22 Y N 0.265 120.472 120.300 -0.156 0.000 4.907 22 Y HA -0.260 4.290 4.550 0.000 0.000 0.246 22 Y C 1.113 176.977 175.900 -0.060 0.000 0.968 22 Y CA 0.732 58.771 58.100 -0.102 0.000 1.961 22 Y CB -2.212 36.210 38.460 -0.064 0.000 1.487 22 Y HN 0.615 nan 8.280 nan 0.000 0.575 23 S N 1.270 116.983 115.700 0.023 0.000 2.552 23 S HA 0.387 4.857 4.470 0.000 0.000 0.289 23 S C 0.525 175.218 174.600 0.154 0.000 1.304 23 S CA -0.351 57.893 58.200 0.074 0.000 1.063 23 S CB 0.451 63.689 63.200 0.062 0.000 0.848 23 S HN 0.318 nan 8.310 nan 0.000 0.499 24 R N 2.866 123.453 120.500 0.145 0.000 2.393 24 R HA 0.531 4.872 4.340 0.000 0.000 0.310 24 R C -0.375 175.996 176.300 0.120 0.000 0.968 24 R CA -0.753 55.439 56.100 0.153 0.000 0.867 24 R CB 1.164 31.522 30.300 0.097 0.000 1.124 24 R HN 0.647 nan 8.270 nan 0.000 0.450 25 E N 1.952 122.208 120.200 0.094 0.000 2.445 25 E HA 0.487 4.837 4.350 0.000 0.000 0.273 25 E C -0.814 175.750 176.600 -0.060 0.000 0.961 25 E CA -0.977 55.392 56.400 -0.053 0.000 0.807 25 E CB 2.461 31.997 29.700 -0.274 0.000 1.362 25 E HN 0.343 nan 8.360 nan 0.000 0.453 26 R N 0.533 120.973 120.500 -0.100 0.000 2.564 26 R HA 0.350 4.690 4.340 0.000 0.000 0.284 26 R C -1.089 175.179 176.300 -0.053 0.000 1.031 26 R CA -0.627 55.464 56.100 -0.016 0.000 0.904 26 R CB 1.374 31.701 30.300 0.046 0.000 1.199 26 R HN 0.402 nan 8.270 nan 0.000 0.443 27 Y N 2.763 123.044 120.300 -0.033 0.000 2.336 27 Y HA 0.297 4.847 4.550 0.000 0.000 0.331 27 Y C 0.698 176.621 175.900 0.039 0.000 1.211 27 Y CA 0.182 58.258 58.100 -0.041 0.000 1.346 27 Y CB 0.812 39.231 38.460 -0.067 0.000 1.271 27 Y HN 0.300 nan 8.280 nan 0.000 0.538 28 I N 2.689 123.406 120.570 0.245 0.000 2.418 28 I HA 0.228 4.398 4.170 0.000 0.000 0.287 28 I C -0.751 175.496 176.117 0.216 0.000 1.008 28 I CA -0.702 60.748 61.300 0.250 0.000 1.104 28 I CB 1.221 39.439 38.000 0.362 0.000 1.264 28 I HN 0.557 nan 8.210 nan 0.000 0.438 29 c N 5.022 123.726 118.600 0.174 0.000 2.679 29 c HA 0.078 4.648 4.570 0.000 0.000 0.417 29 c C 0.928 175.134 174.090 0.192 0.000 1.302 29 c CA -0.565 55.860 56.329 0.160 0.000 1.973 29 c CB -0.852 41.765 42.510 0.179 0.000 2.715 29 c HN 0.635 nan 8.230 nan 0.000 0.628 30 N N 1.404 120.204 118.700 0.167 0.000 2.344 30 N HA 0.006 4.747 4.740 0.000 0.000 0.236 30 N C 0.176 175.867 175.510 0.302 0.000 1.279 30 N CA 0.235 53.415 53.050 0.217 0.000 0.882 30 N CB 0.283 38.856 38.487 0.143 0.000 1.110 30 N HN 0.769 nan 8.380 nan 0.000 0.436 31 S N -0.262 115.573 115.700 0.226 0.000 2.563 31 S HA 0.246 4.716 4.470 0.000 0.000 0.294 31 S C 1.313 176.013 174.600 0.166 0.000 1.279 31 S CA 0.896 59.192 58.200 0.161 0.000 1.069 31 S CB -0.590 62.674 63.200 0.106 0.000 0.828 31 S HN 0.772 nan 8.310 nan 0.000 0.497 32 G N 3.518 112.325 108.800 0.012 0.000 2.195 32 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 32 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 32 G C -0.029 174.526 174.900 -0.575 0.000 0.984 32 G CA 0.161 45.112 45.100 -0.249 0.000 0.633 32 G HN 0.643 nan 8.290 nan 0.000 0.525 33 F N 0.510 120.430 119.950 -0.049 0.000 2.556 33 F HA 0.810 5.337 4.527 0.000 0.000 0.327 33 F C 0.467 176.260 175.800 -0.012 0.000 1.059 33 F CA -0.963 57.005 58.000 -0.053 0.000 0.953 33 F CB 1.762 40.722 39.000 -0.067 0.000 1.227 33 F HN -0.248 nan 8.300 nan 0.000 0.478 34 K N 0.832 121.335 120.400 0.171 0.000 2.426 34 K HA 0.341 4.661 4.320 0.000 0.000 0.251 34 K C -0.879 175.791 176.600 0.117 0.000 0.941 34 K CA -1.057 55.296 56.287 0.110 0.000 0.808 34 K CB 2.680 35.210 32.500 0.051 0.000 1.265 34 K HN 0.645 nan 8.250 nan 0.000 0.432 35 R N 2.239 122.796 120.500 0.095 0.000 2.502 35 R HA -0.026 4.314 4.340 0.000 0.000 0.292 35 R C -0.030 176.310 176.300 0.067 0.000 0.998 35 R CA 0.260 56.408 56.100 0.079 0.000 1.056 35 R CB 0.476 30.817 30.300 0.069 0.000 0.939 35 R HN 0.429 nan 8.270 nan 0.000 0.411 36 K N 3.725 124.163 120.400 0.063 0.000 2.416 36 K HA 0.065 4.385 4.320 0.000 0.000 0.283 36 K C -0.513 176.113 176.600 0.044 0.000 1.037 36 K CA 0.019 56.339 56.287 0.055 0.000 0.995 36 K CB 0.611 33.144 32.500 0.054 0.000 0.938 36 K HN 0.733 nan 8.250 nan 0.000 0.475 37 A N 3.337 126.182 122.820 0.041 0.000 2.587 37 A HA 0.259 4.580 4.320 0.000 0.000 0.235 37 A C 1.253 178.855 177.584 0.030 0.000 1.044 37 A CA 0.972 53.029 52.037 0.034 0.000 0.754 37 A CB -0.542 18.476 19.000 0.030 0.000 0.968 37 A HN 1.154 nan 8.150 nan 0.000 0.509 38 G N 1.277 110.094 108.800 0.027 0.000 2.217 38 G HA2 -0.142 3.819 3.960 0.000 0.000 0.246 38 G HA3 -0.142 3.819 3.960 0.000 0.000 0.246 38 G C 0.576 175.491 174.900 0.025 0.000 0.990 38 G CA 1.131 46.245 45.100 0.024 0.000 0.627 38 G HN 2.342 nan 8.290 nan 0.000 0.522 39 T N -1.734 112.836 114.554 0.028 0.000 2.918 39 T HA 0.729 5.079 4.350 0.000 0.000 0.286 39 T C -0.175 174.544 174.700 0.032 0.000 1.026 39 T CA 0.438 62.554 62.100 0.026 0.000 1.031 39 T CB 2.213 71.094 68.868 0.022 0.000 1.046 39 T HN 1.220 nan 8.240 nan 0.000 0.479 40 S N 0.710 116.429 115.700 0.033 0.000 2.473 40 S HA 0.424 4.894 4.470 0.000 0.000 0.307 40 S C 1.157 175.791 174.600 0.056 0.000 1.094 40 S CA -0.248 57.979 58.200 0.046 0.000 1.070 40 S CB 1.206 64.435 63.200 0.048 0.000 1.019 40 S HN 1.039 nan 8.310 nan 0.000 0.480 41 S N 4.289 120.036 115.700 0.078 0.000 2.607 41 S HA 0.108 4.578 4.470 0.000 0.000 0.224 41 S C 0.426 175.127 174.600 0.169 0.000 0.969 41 S CA -0.210 58.063 58.200 0.122 0.000 0.927 41 S CB -0.598 62.678 63.200 0.126 0.000 0.772 41 S HN 0.660 nan 8.310 nan 0.000 0.533 42 L N 1.984 123.285 121.223 0.130 0.000 2.326 42 L HA 0.638 4.978 4.340 0.000 0.000 0.278 42 L C -0.141 176.835 176.870 0.177 0.000 1.092 42 L CA 0.465 55.383 54.840 0.131 0.000 0.810 42 L CB 1.579 43.698 42.059 0.100 0.000 1.153 42 L HN 0.146 nan 8.230 nan 0.000 0.439 43 T N 3.710 118.377 114.554 0.189 0.000 2.900 43 T HA 0.634 4.984 4.350 0.000 0.000 0.295 43 T C -1.081 173.821 174.700 0.337 0.000 1.044 43 T CA -0.498 61.765 62.100 0.272 0.000 0.995 43 T CB 0.917 69.972 68.868 0.312 0.000 1.072 43 T HN 0.796 nan 8.240 nan 0.000 0.473 44 E N 1.143 121.555 120.200 0.355 0.000 2.343 44 E HA 0.468 4.818 4.350 0.000 0.000 0.270 44 E C -1.166 175.479 176.600 0.076 0.000 0.895 44 E CA -0.890 55.672 56.400 0.269 0.000 0.767 44 E CB 2.007 31.789 29.700 0.137 0.000 1.248 44 E HN 0.619 nan 8.360 nan 0.000 0.440 45 c N 3.134 121.554 118.600 -0.299 0.000 2.303 45 c HA 0.594 5.164 4.570 0.000 0.000 0.341 45 c C -0.017 173.808 174.090 -0.441 0.000 1.244 45 c CA -0.182 55.666 56.329 -0.801 0.000 1.765 45 c CB -1.487 40.329 42.510 -1.157 0.000 2.379 45 c HN 0.512 nan 8.230 nan 0.000 0.530 46 V N 5.083 124.713 119.914 -0.474 0.000 3.074 46 V HA 0.765 4.885 4.120 0.000 0.000 0.314 46 V C -0.943 174.937 176.094 -0.357 0.000 1.117 46 V CA -0.971 61.155 62.300 -0.290 0.000 1.014 46 V CB 1.773 33.482 31.823 -0.189 0.000 1.057 46 V HN 0.767 nan 8.190 nan 0.000 0.438 47 L N 3.026 124.171 121.223 -0.130 0.000 2.287 47 L HA 0.563 4.903 4.340 0.000 0.000 0.287 47 L C -0.039 176.851 176.870 0.033 0.000 1.022 47 L CA -0.169 54.626 54.840 -0.075 0.000 0.814 47 L CB 1.218 43.242 42.059 -0.058 0.000 1.217 47 L HN 0.914 nan 8.230 nan 0.000 0.420 48 N N 4.033 122.789 118.700 0.094 0.000 2.399 48 N HA 0.047 4.787 4.740 0.000 0.000 0.259 48 N C 0.513 176.055 175.510 0.053 0.000 1.160 48 N CA 0.271 53.384 53.050 0.105 0.000 0.946 48 N CB 0.770 39.329 38.487 0.120 0.000 1.156 48 N HN 0.655 nan 8.380 nan 0.000 0.489 49 K N 2.334 122.761 120.400 0.046 0.000 2.362 49 K HA -0.024 4.297 4.320 0.000 0.000 0.200 49 K C 1.578 178.191 176.600 0.022 0.000 1.046 49 K CA 0.888 57.194 56.287 0.031 0.000 0.952 49 K CB 0.203 32.722 32.500 0.032 0.000 0.753 49 K HN 0.570 nan 8.250 nan 0.000 0.466 50 A N 1.021 123.856 122.820 0.024 0.000 1.872 50 A HA -0.123 4.198 4.320 0.000 0.000 0.214 50 A C 2.179 179.770 177.584 0.012 0.000 1.187 50 A CA 1.932 53.979 52.037 0.016 0.000 0.614 50 A CB -0.652 18.357 19.000 0.014 0.000 0.826 50 A HN 0.385 nan 8.150 nan 0.000 0.442 51 T N -3.865 110.698 114.554 0.014 0.000 3.044 51 T HA 0.087 4.437 4.350 0.000 0.000 0.250 51 T C 0.828 175.532 174.700 0.007 0.000 1.081 51 T CA 0.551 62.657 62.100 0.009 0.000 1.040 51 T CB -0.263 68.611 68.868 0.009 0.000 0.962 51 T HN 0.543 nan 8.240 nan 0.000 0.506 52 N N 0.481 119.186 118.700 0.009 0.000 2.714 52 N HA -0.175 4.565 4.740 0.000 0.000 0.250 52 N C -0.380 175.126 175.510 -0.007 0.000 1.117 52 N CA 0.418 53.468 53.050 -0.001 0.000 0.719 52 N CB -1.365 37.118 38.487 -0.007 0.000 1.081 52 N HN 0.460 nan 8.380 nan 0.000 0.557 53 V N 0.834 120.755 119.914 0.012 0.000 2.509 53 V HA 0.712 4.832 4.120 0.000 0.000 0.284 53 V C 0.509 176.619 176.094 0.027 0.000 1.047 53 V CA 0.103 62.414 62.300 0.019 0.000 0.952 53 V CB 1.334 33.178 31.823 0.035 0.000 0.988 53 V HN 0.313 nan 8.190 nan 0.000 0.469 54 A N 5.568 128.370 122.820 -0.030 0.000 2.312 54 A HA 0.874 5.194 4.320 0.000 0.000 0.326 54 A C -0.635 176.907 177.584 -0.070 0.000 1.172 54 A CA -0.236 51.727 52.037 -0.123 0.000 0.821 54 A CB 0.579 19.443 19.000 -0.226 0.000 1.166 54 A HN 1.414 nan 8.150 nan 0.000 0.493 55 H N -2.154 116.804 119.070 -0.187 0.000 3.037 55 H HA 0.618 5.174 4.556 0.000 0.000 0.355 55 H C -1.785 173.425 175.328 -0.197 0.000 1.263 55 H CA -1.133 54.837 56.048 -0.130 0.000 1.129 55 H CB 0.422 30.180 29.762 -0.006 0.000 1.861 55 H HN 0.628 nan 8.280 nan 0.000 0.546 56 W N 1.977 123.346 121.300 0.116 0.000 2.272 56 W HA 0.367 5.027 4.660 0.000 0.000 0.318 56 W C 0.321 176.947 176.519 0.179 0.000 1.255 56 W CA -0.298 57.095 57.345 0.080 0.000 1.200 56 W CB 1.376 30.895 29.460 0.100 0.000 1.170 56 W HN 0.770 nan 8.180 nan 0.000 0.549 57 T N -0.308 114.453 114.554 0.344 0.000 2.940 57 T HA 0.133 4.483 4.350 0.000 0.000 0.309 57 T C 0.314 175.181 174.700 0.278 0.000 1.056 57 T CA -0.682 61.591 62.100 0.289 0.000 1.137 57 T CB 0.505 69.490 68.868 0.196 0.000 0.976 57 T HN 0.346 nan 8.240 nan 0.000 0.547 58 T N 5.949 120.620 114.554 0.196 0.000 2.779 58 T HA 0.352 4.703 4.350 0.000 0.000 0.296 58 T C -1.727 173.019 174.700 0.077 0.000 0.938 58 T CA -0.779 61.388 62.100 0.111 0.000 1.119 58 T CB 0.316 69.219 68.868 0.059 0.000 0.891 58 T HN 0.637 nan 8.240 nan 0.000 0.526 59 P HA 0.192 nan 4.420 nan 0.000 0.274 59 P C 0.719 178.007 177.300 -0.021 0.000 1.231 59 P CA -0.540 62.573 63.100 0.021 0.000 0.790 59 P CB 0.914 32.605 31.700 -0.015 0.000 0.951 60 S N 1.280 116.982 115.700 0.003 0.000 2.555 60 S HA -0.062 4.408 4.470 0.000 0.000 0.230 60 S C 1.036 175.622 174.600 -0.023 0.000 0.978 60 S CA -0.259 57.937 58.200 -0.006 0.000 0.934 60 S CB -0.810 62.396 63.200 0.011 0.000 0.766 60 S HN 0.397 nan 8.310 nan 0.000 0.533 61 L N 2.634 123.834 121.223 -0.039 0.000 2.720 61 L HA 0.177 4.517 4.340 0.000 0.000 0.289 61 L C -0.045 176.796 176.870 -0.048 0.000 1.232 61 L CA 0.804 55.619 54.840 -0.042 0.000 0.915 61 L CB -0.096 41.909 42.059 -0.090 0.000 1.184 61 L HN 0.310 nan 8.230 nan 0.000 0.491 62 K N 4.810 125.207 120.400 -0.006 0.000 2.413 62 K HA 0.418 4.738 4.320 0.000 0.000 0.257 62 K C -1.345 175.285 176.600 0.051 0.000 0.946 62 K CA -0.278 56.016 56.287 0.011 0.000 0.823 62 K CB 1.080 33.594 32.500 0.023 0.000 1.109 62 K HN 0.634 nan 8.250 nan 0.000 0.427 63 c N 6.718 125.359 118.600 0.068 0.000 2.373 63 c HA 0.529 5.099 4.570 0.000 0.000 0.354 63 c C 0.308 174.538 174.090 0.233 0.000 1.249 63 c CA -0.874 55.536 56.329 0.135 0.000 1.784 63 c CB -1.622 40.942 42.510 0.090 0.000 2.408 63 c HN 0.839 nan 8.230 nan 0.000 0.542 64 I N 0.652 121.367 120.570 0.241 0.000 2.648 64 I HA 0.688 4.859 4.170 0.000 0.000 0.304 64 I C 0.054 176.272 176.117 0.168 0.000 1.009 64 I CA -0.953 60.483 61.300 0.227 0.000 1.114 64 I CB 0.913 38.982 38.000 0.115 0.000 1.293 64 I HN 0.388 nan 8.210 nan 0.000 0.449 65 R N 3.284 123.778 120.500 -0.010 0.000 2.502 65 R HA -0.022 4.318 4.340 0.000 0.000 0.292 65 R C -0.153 175.960 176.300 -0.313 0.000 0.998 65 R CA 0.224 56.057 56.100 -0.444 0.000 1.056 65 R CB -0.185 29.885 30.300 -0.384 0.000 0.939 65 R HN 0.708 nan 8.270 nan 0.000 0.411 66 D N 6.402 126.592 120.400 -0.350 0.000 2.661 66 D HA -0.081 4.559 4.640 0.000 0.000 0.244 66 D C -1.486 174.693 176.300 -0.202 0.000 1.196 66 D CA -0.884 52.993 54.000 -0.206 0.000 0.881 66 D CB 1.084 41.770 40.800 -0.191 0.000 1.141 66 D HN 0.429 nan 8.370 nan 0.000 0.530 67 P HA -0.059 nan 4.420 nan 0.000 0.225 67 P C 1.024 178.294 177.300 -0.050 0.000 1.156 67 P CA 0.608 63.638 63.100 -0.118 0.000 0.787 67 P CB 0.104 31.878 31.700 0.122 0.000 0.802 68 A N -0.111 122.683 122.820 -0.043 0.000 2.032 68 A HA -0.157 4.163 4.320 0.000 0.000 0.221 68 A C 2.174 179.727 177.584 -0.052 0.000 1.165 68 A CA 1.518 53.537 52.037 -0.030 0.000 0.645 68 A CB -1.303 17.677 19.000 -0.033 0.000 0.807 68 A HN 0.195 nan 8.150 nan 0.000 0.453 69 L N -1.245 119.916 121.223 -0.103 0.000 2.356 69 L HA 0.027 4.367 4.340 0.000 0.000 0.193 69 L C 2.400 179.193 176.870 -0.129 0.000 1.087 69 L CA 0.973 55.745 54.840 -0.114 0.000 0.817 69 L CB -0.590 41.383 42.059 -0.143 0.000 1.035 69 L HN 0.293 nan 8.230 nan 0.000 0.482 70 V N -3.438 116.342 119.914 -0.223 0.000 3.306 70 V HA -0.029 4.091 4.120 0.000 0.000 0.264 70 V C 0.534 176.518 176.094 -0.184 0.000 1.149 70 V CA 0.459 62.618 62.300 -0.236 0.000 1.143 70 V CB -1.121 30.516 31.823 -0.311 0.000 0.767 70 V HN 0.416 nan 8.190 nan 0.000 0.476 71 H N 1.755 120.802 119.070 -0.037 0.000 2.556 71 H HA 0.436 4.993 4.556 0.000 0.000 0.240 71 H C 0.784 176.098 175.328 -0.024 0.000 1.543 71 H CA 0.047 56.080 56.048 -0.026 0.000 1.287 71 H CB 0.582 30.332 29.762 -0.021 0.000 1.529 71 H HN 0.603 nan 8.280 nan 0.000 0.553 72 Q N 0.309 120.154 119.800 0.075 0.000 2.280 72 Q HA 0.197 4.537 4.340 0.000 0.000 0.244 72 Q C 0.905 176.921 176.000 0.027 0.000 0.847 72 Q CA -0.255 55.568 55.803 0.033 0.000 0.945 72 Q CB 0.985 29.726 28.738 0.005 0.000 1.115 72 Q HN 0.182 nan 8.270 nan 0.000 0.513 73 R N 0.000 120.520 120.500 0.034 0.000 0.000 73 R HA 0.000 4.340 4.340 0.000 0.000 0.000 73 R CA 0.000 56.112 56.100 0.020 0.000 0.000 73 R CB 0.000 30.310 30.300 0.016 0.000 0.000 73 R HN 0.000 nan 8.270 nan 0.000 0.000