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 1kv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDGYIALPH NcAYGcLNNE YcNNLcTKDG AKIGYcNIVG KYGNAcWcIQ DATA SEQUENCE LPDNVPIRVP GRcHPA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.066 176.094 -0.046 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 2 R N -0.176 120.280 120.500 -0.073 0.000 2.733 2 R HA 0.800 5.144 4.340 0.006 0.000 0.272 2 R C -2.004 174.200 176.300 -0.159 0.000 1.029 2 R CA -0.811 55.236 56.100 -0.087 0.000 0.888 2 R CB 1.852 32.105 30.300 -0.080 0.000 1.251 2 R HN 0.642 nan 8.270 nan 0.000 0.464 3 D N -0.740 119.543 120.400 -0.194 0.000 2.198 3 D HA 0.751 5.395 4.640 0.006 0.000 0.247 3 D C -0.095 175.745 176.300 -0.766 0.000 1.010 3 D CA 0.022 53.775 54.000 -0.411 0.000 0.880 3 D CB 1.886 42.611 40.800 -0.126 0.000 1.209 3 D HN 0.847 nan 8.370 nan 0.000 0.451 4 G N -0.260 107.667 108.800 -1.455 0.000 2.313 4 G HA2 0.207 4.170 3.960 0.006 0.000 0.296 4 G HA3 0.207 4.170 3.960 0.006 0.000 0.296 4 G C -1.823 172.361 174.900 -1.193 0.000 1.356 4 G CA -0.990 43.156 45.100 -1.591 0.000 0.833 4 G HN 0.298 nan 8.290 nan 0.000 0.552 5 Y N 0.640 120.710 120.300 -0.383 0.000 2.531 5 Y HA 0.337 4.891 4.550 0.007 0.000 0.347 5 Y C 1.547 177.418 175.900 -0.048 0.000 1.024 5 Y CA -0.239 57.843 58.100 -0.030 0.000 1.306 5 Y CB 0.818 39.382 38.460 0.173 0.000 1.149 5 Y HN 0.527 nan 8.280 nan 0.000 0.527 6 I N 3.547 124.161 120.570 0.074 0.000 2.775 6 I HA 0.173 4.346 4.170 0.006 0.000 0.290 6 I C 0.089 176.357 176.117 0.252 0.000 1.203 6 I CA 0.084 61.430 61.300 0.077 0.000 1.433 6 I CB 0.365 38.347 38.000 -0.030 0.000 1.354 6 I HN 0.703 nan 8.210 nan 0.000 0.579 7 A N 7.894 130.829 122.820 0.193 0.000 2.312 7 A HA 0.598 4.922 4.320 0.006 0.000 0.326 7 A C -0.885 176.767 177.584 0.113 0.000 1.172 7 A CA -0.676 51.450 52.037 0.149 0.000 0.821 7 A CB 1.145 20.198 19.000 0.088 0.000 1.166 7 A HN 0.616 nan 8.150 nan 0.000 0.493 8 L N 2.549 123.713 121.223 -0.098 0.000 2.334 8 L HA 0.481 4.825 4.340 0.006 0.000 0.277 8 L C -2.186 174.577 176.870 -0.177 0.000 1.075 8 L CA -2.156 52.540 54.840 -0.240 0.000 0.804 8 L CB 0.781 42.554 42.059 -0.476 0.000 1.174 8 L HN 0.389 nan 8.230 nan 0.000 0.438 9 P HA 0.105 nan 4.420 nan 0.000 0.267 9 P C -1.128 175.983 177.300 -0.314 0.000 1.209 9 P CA 0.288 63.080 63.100 -0.513 0.000 0.763 9 P CB 0.207 31.504 31.700 -0.673 0.000 0.816 10 H N 3.433 122.524 119.070 0.034 0.000 2.539 10 H HA 0.224 4.784 4.556 0.006 0.000 0.332 10 H C 0.696 176.064 175.328 0.066 0.000 1.031 10 H CA -0.299 55.776 56.048 0.046 0.000 1.206 10 H CB 1.064 30.854 29.762 0.045 0.000 1.446 10 H HN 0.627 nan 8.280 nan 0.000 0.496 11 N N 1.989 120.773 118.700 0.140 0.000 2.776 11 N HA -0.179 4.565 4.740 0.006 0.000 0.249 11 N C -1.011 174.537 175.510 0.064 0.000 1.111 11 N CA 0.086 53.203 53.050 0.112 0.000 0.711 11 N CB -0.841 37.732 38.487 0.144 0.000 1.065 11 N HN 0.349 nan 8.380 nan 0.000 0.556 12 c N 0.701 119.310 118.600 0.014 0.000 2.376 12 c HA 0.834 5.407 4.570 0.006 0.000 0.335 12 c C 1.045 175.107 174.090 -0.046 0.000 1.229 12 c CA -0.544 55.765 56.329 -0.033 0.000 1.867 12 c CB 1.070 43.532 42.510 -0.079 0.000 2.319 12 c HN 0.442 nan 8.230 nan 0.000 0.515 13 A N 1.658 124.460 122.820 -0.030 0.000 2.264 13 A HA 0.694 5.017 4.320 0.006 0.000 0.304 13 A C -1.223 176.376 177.584 0.025 0.000 1.100 13 A CA -0.313 51.743 52.037 0.032 0.000 0.839 13 A CB 0.226 19.213 19.000 -0.021 0.000 1.121 13 A HN 0.817 nan 8.150 nan 0.000 0.496 14 Y N 0.803 121.145 120.300 0.069 0.000 2.477 14 Y HA 0.413 4.968 4.550 0.008 0.000 0.349 14 Y C 1.334 177.316 175.900 0.137 0.000 0.977 14 Y CA 0.342 58.512 58.100 0.116 0.000 1.214 14 Y CB 0.791 39.332 38.460 0.135 0.000 1.124 14 Y HN 0.793 nan 8.280 nan 0.000 0.521 15 G N 2.015 110.963 108.800 0.246 0.000 2.544 15 G HA2 0.395 4.359 3.960 0.006 0.000 0.242 15 G HA3 0.395 4.359 3.960 0.006 0.000 0.242 15 G C -0.620 174.459 174.900 0.299 0.000 1.247 15 G CA -0.267 44.954 45.100 0.201 0.000 0.840 15 G HN 0.920 nan 8.290 nan 0.000 0.578 16 c N 0.750 119.501 118.600 0.252 0.000 3.086 16 c HA 0.697 5.271 4.570 0.006 0.000 0.311 16 c C 0.711 174.920 174.090 0.199 0.000 1.260 16 c CA -0.939 55.578 56.329 0.313 0.000 1.426 16 c CB 0.675 43.379 42.510 0.325 0.000 1.826 16 c HN 0.609 nan 8.230 nan 0.000 0.474 17 L N 0.769 122.105 121.223 0.187 0.000 2.749 17 L HA 0.357 4.701 4.340 0.006 0.000 0.242 17 L C 0.143 177.089 176.870 0.128 0.000 1.103 17 L CA 0.549 55.463 54.840 0.124 0.000 0.906 17 L CB -0.081 42.025 42.059 0.078 0.000 1.228 17 L HN 0.718 nan 8.230 nan 0.000 0.517 18 N N -0.273 118.532 118.700 0.176 0.000 2.295 18 N HA 0.211 4.954 4.740 0.006 0.000 0.293 18 N C -0.070 175.537 175.510 0.163 0.000 1.040 18 N CA -0.300 52.843 53.050 0.155 0.000 0.840 18 N CB 1.575 40.155 38.487 0.155 0.000 1.468 18 N HN -0.076 nan 8.380 nan 0.000 0.478 19 N N 0.915 119.692 118.700 0.129 0.000 2.149 19 N HA -0.170 4.574 4.740 0.006 0.000 0.188 19 N C 0.650 176.210 175.510 0.083 0.000 1.019 19 N CA 1.179 54.302 53.050 0.123 0.000 0.857 19 N CB 0.253 38.829 38.487 0.148 0.000 0.997 19 N HN 0.493 nan 8.380 nan 0.000 0.426 20 E N 0.197 120.453 120.200 0.094 0.000 2.085 20 E HA -0.218 4.136 4.350 0.006 0.000 0.194 20 E C 1.572 178.232 176.600 0.100 0.000 0.994 20 E CA 0.947 57.394 56.400 0.078 0.000 0.801 20 E CB -0.405 29.344 29.700 0.081 0.000 0.743 20 E HN 0.563 nan 8.360 nan 0.000 0.453 21 Y N 0.136 120.444 120.300 0.013 0.000 2.114 21 Y HA -0.305 4.249 4.550 0.007 0.000 0.284 21 Y C 2.125 178.010 175.900 -0.025 0.000 1.143 21 Y CA 1.520 59.620 58.100 -0.001 0.000 1.135 21 Y CB -0.322 38.148 38.460 0.017 0.000 0.980 21 Y HN 0.051 nan 8.280 nan 0.000 0.499 22 c N 0.867 119.249 118.600 -0.362 0.000 2.422 22 c HA -0.159 4.415 4.570 0.006 0.000 0.279 22 c C 2.492 176.406 174.090 -0.295 0.000 1.305 22 c CA 1.520 57.566 56.329 -0.472 0.000 1.757 22 c CB -1.757 40.611 42.510 -0.236 0.000 1.962 22 c HN 0.728 nan 8.230 nan 0.000 0.499 23 N N 1.613 120.207 118.700 -0.177 0.000 2.142 23 N HA -0.139 4.605 4.740 0.006 0.000 0.186 23 N C 1.483 176.913 175.510 -0.132 0.000 1.023 23 N CA 1.816 54.770 53.050 -0.159 0.000 0.852 23 N CB -0.432 37.996 38.487 -0.099 0.000 0.998 23 N HN 0.484 nan 8.380 nan 0.000 0.424 24 N N -0.051 118.598 118.700 -0.085 0.000 2.058 24 N HA -0.143 4.601 4.740 0.006 0.000 0.191 24 N C 1.649 177.104 175.510 -0.091 0.000 1.037 24 N CA 1.149 54.170 53.050 -0.048 0.000 0.848 24 N CB -0.550 37.956 38.487 0.033 0.000 1.021 24 N HN 0.319 nan 8.380 nan 0.000 0.422 25 L N 0.346 121.470 121.223 -0.164 0.000 1.989 25 L HA -0.143 4.200 4.340 0.006 0.000 0.211 25 L C 2.285 179.012 176.870 -0.239 0.000 1.071 25 L CA 1.739 56.435 54.840 -0.240 0.000 0.749 25 L CB -1.093 40.671 42.059 -0.490 0.000 0.890 25 L HN 0.318 nan 8.230 nan 0.000 0.431 26 c N -0.577 117.868 118.600 -0.258 0.000 2.432 26 c HA -0.154 4.419 4.570 0.006 0.000 0.277 26 c C 2.872 176.865 174.090 -0.162 0.000 1.249 26 c CA 1.420 57.617 56.329 -0.220 0.000 1.725 26 c CB -1.473 40.894 42.510 -0.239 0.000 2.028 26 c HN 0.790 nan 8.230 nan 0.000 0.477 27 T N -0.479 113.990 114.554 -0.141 0.000 2.821 27 T HA -0.157 4.197 4.350 0.006 0.000 0.267 27 T C 1.624 176.275 174.700 -0.081 0.000 1.046 27 T CA 1.242 63.280 62.100 -0.103 0.000 1.139 27 T CB -0.391 68.425 68.868 -0.086 0.000 0.871 27 T HN 0.562 nan 8.240 nan 0.000 0.454 28 K N 1.100 121.453 120.400 -0.078 0.000 2.209 28 K HA -0.050 4.274 4.320 0.006 0.000 0.204 28 K C 1.597 178.162 176.600 -0.057 0.000 1.048 28 K CA 1.355 57.609 56.287 -0.056 0.000 0.940 28 K CB -0.077 32.396 32.500 -0.045 0.000 0.729 28 K HN 0.478 nan 8.250 nan 0.000 0.451 29 D N -0.642 119.711 120.400 -0.078 0.000 2.328 29 D HA 0.025 4.668 4.640 0.006 0.000 0.226 29 D C 0.849 177.107 176.300 -0.069 0.000 1.066 29 D CA 0.642 54.599 54.000 -0.071 0.000 0.861 29 D CB 0.852 41.599 40.800 -0.089 0.000 0.912 29 D HN 0.439 nan 8.370 nan 0.000 0.521 30 G N 0.942 109.700 108.800 -0.070 0.000 2.176 30 G HA2 -0.211 3.753 3.960 0.006 0.000 0.232 30 G HA3 -0.211 3.753 3.960 0.006 0.000 0.232 30 G C 0.576 175.432 174.900 -0.074 0.000 0.986 30 G CA 0.063 45.126 45.100 -0.063 0.000 0.643 30 G HN 0.537 nan 8.290 nan 0.000 0.522 31 A N -0.141 122.620 122.820 -0.098 0.000 2.346 31 A HA 0.705 5.029 4.320 0.006 0.000 0.252 31 A C 1.448 178.972 177.584 -0.100 0.000 1.089 31 A CA 1.325 53.294 52.037 -0.113 0.000 0.797 31 A CB 0.474 19.381 19.000 -0.155 0.000 1.047 31 A HN 0.494 nan 8.150 nan 0.000 0.494 32 K N -0.278 120.065 120.400 -0.095 0.000 2.097 32 K HA 0.166 4.490 4.320 0.006 0.000 0.205 32 K C 0.280 176.814 176.600 -0.109 0.000 1.050 32 K CA 1.639 57.877 56.287 -0.081 0.000 0.938 32 K CB -0.245 32.221 32.500 -0.055 0.000 0.718 32 K HN 0.676 nan 8.250 nan 0.000 0.442 33 I N -2.647 117.821 120.570 -0.169 0.000 3.033 33 I HA 0.457 4.631 4.170 0.006 0.000 0.306 33 I C -1.477 174.406 176.117 -0.390 0.000 1.473 33 I CA -0.696 60.447 61.300 -0.262 0.000 0.951 33 I CB 1.836 39.678 38.000 -0.263 0.000 1.338 33 I HN 0.099 nan 8.210 nan 0.000 0.518 34 G N 2.260 110.756 108.800 -0.505 0.000 2.690 34 G HA2 0.700 4.663 3.960 0.006 0.000 0.293 34 G HA3 0.700 4.663 3.960 0.006 0.000 0.293 34 G C -2.425 172.131 174.900 -0.574 0.000 1.399 34 G CA -0.444 44.362 45.100 -0.489 0.000 0.890 34 G HN 0.514 nan 8.290 nan 0.000 0.485 35 Y N -0.984 119.356 120.300 0.067 0.000 2.545 35 Y HA 0.504 5.054 4.550 0.000 0.000 0.348 35 Y C 0.089 176.043 175.900 0.091 0.000 1.002 35 Y CA -1.015 57.128 58.100 0.072 0.000 1.039 35 Y CB 2.420 40.930 38.460 0.084 0.000 1.271 35 Y HN 0.635 nan 8.280 nan 0.000 0.467 36 c N 3.304 122.055 118.600 0.252 0.000 2.256 36 c HA 0.458 5.032 4.570 0.006 0.000 0.333 36 c C -0.217 173.992 174.090 0.199 0.000 1.183 36 c CA -0.317 56.132 56.329 0.200 0.000 1.692 36 c CB -2.105 40.501 42.510 0.160 0.000 2.274 36 c HN 0.844 nan 8.230 nan 0.000 0.509 37 N N 4.002 122.850 118.700 0.246 0.000 2.361 37 N HA 0.486 5.230 4.740 0.006 0.000 0.302 37 N C -0.521 175.102 175.510 0.188 0.000 1.074 37 N CA -0.603 52.562 53.050 0.192 0.000 0.850 37 N CB 1.152 39.769 38.487 0.218 0.000 1.228 37 N HN 0.748 nan 8.380 nan 0.000 0.491 38 I N 3.690 124.315 120.570 0.092 0.000 2.710 38 I HA 0.012 4.186 4.170 0.006 0.000 0.286 38 I C 0.698 176.879 176.117 0.107 0.000 1.181 38 I CA 0.174 61.520 61.300 0.076 0.000 1.430 38 I CB 0.446 38.459 38.000 0.022 0.000 1.367 38 I HN 0.562 nan 8.210 nan 0.000 0.577 39 V N 7.057 127.006 119.914 0.058 0.000 4.766 39 V HA -0.282 3.841 4.120 0.006 0.000 0.260 39 V C 1.400 177.444 176.094 -0.085 0.000 0.542 39 V CA 1.406 63.704 62.300 -0.003 0.000 0.766 39 V CB -1.358 30.448 31.823 -0.029 0.000 0.697 39 V HN 1.124 nan 8.190 nan 0.000 1.171 40 G N 0.199 108.822 108.800 -0.295 0.000 2.421 40 G HA2 -0.086 3.878 3.960 0.006 0.000 0.217 40 G HA3 -0.086 3.878 3.960 0.006 0.000 0.217 40 G C 0.651 175.300 174.900 -0.418 0.000 1.143 40 G CA 0.975 45.538 45.100 -0.894 0.000 0.784 40 G HN 0.704 nan 8.290 nan 0.000 0.541 41 K N -1.188 119.080 120.400 -0.219 0.000 2.295 41 K HA 0.388 4.711 4.320 0.006 0.000 0.239 41 K C -1.121 175.510 176.600 0.052 0.000 0.991 41 K CA -1.156 55.099 56.287 -0.053 0.000 0.845 41 K CB 1.303 33.795 32.500 -0.014 0.000 1.197 41 K HN -0.086 nan 8.250 nan 0.000 0.441 42 Y N 2.199 122.474 120.300 -0.042 0.000 2.770 42 Y HA 0.186 4.739 4.550 0.006 0.000 0.342 42 Y C 0.617 176.511 175.900 -0.009 0.000 1.221 42 Y CA 1.863 59.949 58.100 -0.022 0.000 1.560 42 Y CB -0.422 38.028 38.460 -0.017 0.000 1.213 42 Y HN 0.874 nan 8.280 nan 0.000 0.525 43 G N 4.967 113.952 108.800 0.309 0.000 2.893 43 G HA2 -0.185 3.778 3.960 0.006 0.000 0.222 43 G HA3 -0.185 3.778 3.960 0.006 0.000 0.222 43 G C -0.757 174.211 174.900 0.114 0.000 1.345 43 G CA -0.174 45.043 45.100 0.194 0.000 1.129 43 G HN 0.675 nan 8.290 nan 0.000 0.560 44 N N 0.854 119.619 118.700 0.108 0.000 2.262 44 N HA 0.695 5.439 4.740 0.006 0.000 0.295 44 N C -0.436 175.148 175.510 0.124 0.000 1.161 44 N CA 0.211 53.329 53.050 0.115 0.000 0.767 44 N CB 2.200 40.763 38.487 0.126 0.000 1.499 44 N HN 1.321 nan 8.380 nan 0.000 0.476 45 A N 0.301 123.217 122.820 0.159 0.000 2.556 45 A HA 0.551 4.875 4.320 0.006 0.000 0.294 45 A C -0.767 177.031 177.584 0.357 0.000 1.091 45 A CA -0.470 51.681 52.037 0.191 0.000 0.704 45 A CB 0.881 19.873 19.000 -0.014 0.000 1.300 45 A HN 0.730 nan 8.150 nan 0.000 0.406 46 c N 1.946 120.722 118.600 0.293 0.000 2.627 46 c HA 0.340 4.914 4.570 0.006 0.000 0.404 46 c C -0.072 174.242 174.090 0.373 0.000 1.340 46 c CA -0.137 56.315 56.329 0.204 0.000 1.758 46 c CB -1.232 41.212 42.510 -0.110 0.000 2.501 46 c HN 0.621 nan 8.230 nan 0.000 0.588 47 W N 4.380 125.737 121.300 0.095 0.000 2.417 47 W HA 0.535 5.196 4.660 0.002 0.000 0.315 47 W C -1.069 175.392 176.519 -0.097 0.000 1.045 47 W CA -0.682 56.627 57.345 -0.060 0.000 1.221 47 W CB 1.496 30.876 29.460 -0.133 0.000 1.309 47 W HN 0.584 nan 8.180 nan 0.000 0.453 48 c N 6.651 124.977 118.600 -0.457 0.000 2.376 48 c HA 0.533 5.107 4.570 0.006 0.000 0.335 48 c C 0.378 174.214 174.090 -0.423 0.000 1.229 48 c CA -0.709 55.399 56.329 -0.368 0.000 1.867 48 c CB 0.777 43.099 42.510 -0.313 0.000 2.319 48 c HN 0.331 nan 8.230 nan 0.000 0.515 49 I N 2.618 123.055 120.570 -0.223 0.000 2.354 49 I HA 0.252 4.426 4.170 0.006 0.000 0.292 49 I C 0.517 176.565 176.117 -0.116 0.000 0.989 49 I CA 0.136 61.371 61.300 -0.108 0.000 1.188 49 I CB 0.723 38.721 38.000 -0.002 0.000 1.342 49 I HN 0.871 nan 8.210 nan 0.000 0.457 50 Q N 2.610 122.350 119.800 -0.101 0.000 2.460 50 Q HA -0.203 4.141 4.340 0.006 0.000 0.311 50 Q C -0.607 175.334 176.000 -0.098 0.000 1.396 50 Q CA 0.105 55.860 55.803 -0.080 0.000 0.838 50 Q CB -0.919 27.791 28.738 -0.047 0.000 1.140 50 Q HN 0.410 nan 8.270 nan 0.000 0.415 51 L N 0.888 122.031 121.223 -0.132 0.000 2.461 51 L HA 0.215 4.558 4.340 0.006 0.000 0.272 51 L C -1.723 175.095 176.870 -0.087 0.000 1.197 51 L CA -1.194 53.573 54.840 -0.122 0.000 0.836 51 L CB 0.145 42.111 42.059 -0.155 0.000 1.105 51 L HN 0.006 nan 8.230 nan 0.000 0.477 52 P HA 0.017 nan 4.420 nan 0.000 0.266 52 P C -0.029 177.242 177.300 -0.049 0.000 1.195 52 P CA -0.030 63.040 63.100 -0.050 0.000 0.768 52 P CB 0.458 32.133 31.700 -0.041 0.000 0.838 53 D N 1.274 121.651 120.400 -0.039 0.000 2.221 53 D HA -0.150 4.494 4.640 0.006 0.000 0.204 53 D C 1.041 177.325 176.300 -0.026 0.000 0.982 53 D CA 1.365 55.345 54.000 -0.033 0.000 0.857 53 D CB -0.416 40.370 40.800 -0.024 0.000 0.934 53 D HN 0.338 nan 8.370 nan 0.000 0.475 54 N N 0.002 118.689 118.700 -0.021 0.000 2.521 54 N HA -0.021 4.723 4.740 0.006 0.000 0.188 54 N C -0.315 175.189 175.510 -0.011 0.000 1.146 54 N CA 0.084 53.127 53.050 -0.013 0.000 0.893 54 N CB 0.583 39.065 38.487 -0.009 0.000 0.975 54 N HN 0.030 nan 8.380 nan 0.000 0.451 55 V N 2.747 122.648 119.914 -0.022 0.000 2.383 55 V HA 0.264 4.388 4.120 0.006 0.000 0.275 55 V C -2.000 174.085 176.094 -0.014 0.000 1.036 55 V CA -1.607 60.682 62.300 -0.019 0.000 0.889 55 V CB 1.349 33.150 31.823 -0.037 0.000 0.985 55 V HN -0.059 nan 8.190 nan 0.000 0.459 56 P HA 0.343 nan 4.420 nan 0.000 0.271 56 P C -0.427 176.884 177.300 0.019 0.000 1.218 56 P CA -0.007 63.106 63.100 0.022 0.000 0.780 56 P CB 0.553 32.283 31.700 0.049 0.000 0.901 57 I N -1.445 119.134 120.570 0.016 0.000 2.957 57 I HA 0.643 4.816 4.170 0.006 0.000 0.310 57 I C -0.035 176.126 176.117 0.072 0.000 1.063 57 I CA -1.809 59.502 61.300 0.019 0.000 1.033 57 I CB 2.216 40.179 38.000 -0.061 0.000 1.230 57 I HN 0.092 nan 8.210 nan 0.000 0.447 58 R N 2.580 123.157 120.500 0.127 0.000 2.590 58 R HA 0.516 4.859 4.340 0.006 0.000 0.274 58 R C -0.705 175.682 176.300 0.145 0.000 1.061 58 R CA -0.228 55.961 56.100 0.149 0.000 1.081 58 R CB 0.857 31.274 30.300 0.196 0.000 0.984 58 R HN 0.684 nan 8.270 nan 0.000 0.448 59 V N 1.506 121.491 119.914 0.117 0.000 3.046 59 V HA 0.662 4.786 4.120 0.006 0.000 0.316 59 V C -2.538 173.616 176.094 0.101 0.000 1.104 59 V CA -2.897 59.467 62.300 0.106 0.000 1.006 59 V CB 1.610 33.480 31.823 0.078 0.000 1.058 59 V HN 0.734 nan 8.190 nan 0.000 0.440 60 P HA 0.542 nan 4.420 nan 0.000 0.265 60 P C 0.299 177.640 177.300 0.067 0.000 1.193 60 P CA 1.493 64.638 63.100 0.076 0.000 0.765 60 P CB 0.434 32.173 31.700 0.066 0.000 0.823 61 G N 1.500 110.336 108.800 0.061 0.000 2.346 61 G HA2 0.044 4.008 3.960 0.006 0.000 0.294 61 G HA3 0.044 4.008 3.960 0.006 0.000 0.294 61 G C -1.392 173.544 174.900 0.060 0.000 1.294 61 G CA -1.010 44.130 45.100 0.066 0.000 0.962 61 G HN 0.371 nan 8.290 nan 0.000 0.508 62 R N -0.980 119.564 120.500 0.073 0.000 2.490 62 R HA 0.463 4.806 4.340 0.006 0.000 0.278 62 R C 0.393 176.709 176.300 0.026 0.000 1.069 62 R CA -0.197 55.905 56.100 0.003 0.000 1.080 62 R CB 1.004 31.249 30.300 -0.090 0.000 1.030 62 R HN 0.863 nan 8.270 nan 0.000 0.491 63 c N 3.623 122.192 118.600 -0.052 0.000 2.482 63 c HA 0.255 4.829 4.570 0.006 0.000 0.378 63 c C -0.177 173.837 174.090 -0.127 0.000 1.284 63 c CA -0.347 55.965 56.329 -0.028 0.000 1.826 63 c CB -1.285 41.202 42.510 -0.039 0.000 2.473 63 c HN 0.664 nan 8.230 nan 0.000 0.562 64 H N 6.062 125.160 119.070 0.046 0.000 2.643 64 H HA 0.364 4.923 4.556 0.006 0.000 0.259 64 H C -2.114 173.249 175.328 0.058 0.000 1.298 64 H CA -1.256 54.825 56.048 0.054 0.000 1.301 64 H CB 0.561 30.366 29.762 0.071 0.000 1.422 64 H HN 0.617 nan 8.280 nan 0.000 0.521 65 P HA 0.085 nan 4.420 nan 0.000 0.267 65 P C 0.001 177.337 177.300 0.060 0.000 1.209 65 P CA -0.090 63.030 63.100 0.034 0.000 0.763 65 P CB 1.053 32.748 31.700 -0.008 0.000 0.816 66 A N 0.000 122.839 122.820 0.032 0.000 2.254 66 A HA 0.000 4.324 4.320 0.006 0.000 0.244 66 A CA 0.000 52.063 52.037 0.043 0.000 0.836 66 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486