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 8ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPISTHLTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.000 19.000 0.001 0.000 0.831 1 N N 0.594 119.296 118.700 0.003 0.000 2.257 1 N HA 0.257 4.997 4.740 0.000 0.000 0.200 1 N C 0.733 176.245 175.510 0.003 0.000 1.163 1 N CA 0.739 53.791 53.050 0.003 0.000 0.891 1 N CB 0.172 38.661 38.487 0.003 0.000 1.067 1 N HN 0.710 nan 8.380 nan 0.000 0.497 2 Q N 1.604 121.406 119.800 0.004 0.000 2.286 2 Q HA 0.616 4.957 4.340 0.000 0.000 0.267 2 Q C -0.166 175.836 176.000 0.003 0.000 1.028 2 Q CA -0.104 55.702 55.803 0.005 0.000 0.901 2 Q CB 0.657 29.399 28.738 0.007 0.000 1.183 2 Q HN 0.581 nan 8.270 nan 0.000 0.392 3 A N 3.705 126.527 122.820 0.003 0.000 2.316 3 A HA 0.705 5.026 4.320 0.000 0.000 0.284 3 A C -0.407 177.176 177.584 -0.000 0.000 1.115 3 A CA -0.448 51.589 52.037 0.001 0.000 0.812 3 A CB 0.928 19.929 19.000 0.001 0.000 1.064 3 A HN 0.778 nan 8.150 nan 0.000 0.489 4 S N -0.354 115.343 115.700 -0.006 0.000 2.704 4 S HA 0.545 5.015 4.470 0.000 0.000 0.305 4 S C -0.242 174.348 174.600 -0.017 0.000 1.107 4 S CA -0.619 57.574 58.200 -0.012 0.000 0.993 4 S CB 1.598 64.788 63.200 -0.017 0.000 1.110 4 S HN 0.592 nan 8.310 nan 0.000 0.534 5 V N 2.198 122.094 119.914 -0.029 0.000 2.508 5 V HA 0.311 4.432 4.120 0.000 0.000 0.281 5 V C -0.318 175.755 176.094 -0.035 0.000 1.041 5 V CA -0.091 62.188 62.300 -0.034 0.000 1.016 5 V CB 0.691 32.482 31.823 -0.053 0.000 0.984 5 V HN 0.589 nan 8.190 nan 0.000 0.478 6 V N 3.963 123.861 119.914 -0.027 0.000 2.656 6 V HA 0.646 4.767 4.120 0.000 0.000 0.307 6 V C 0.389 176.469 176.094 -0.022 0.000 1.051 6 V CA -0.861 61.424 62.300 -0.025 0.000 0.893 6 V CB 1.987 33.800 31.823 -0.018 0.000 0.999 6 V HN 1.005 nan 8.190 nan 0.000 0.426 7 A N 2.840 125.646 122.820 -0.024 0.000 2.522 7 A HA 0.181 4.501 4.320 0.000 0.000 0.256 7 A C 0.951 178.526 177.584 -0.014 0.000 1.086 7 A CA 0.210 52.235 52.037 -0.020 0.000 0.763 7 A CB -0.416 18.571 19.000 -0.021 0.000 1.024 7 A HN 0.924 nan 8.150 nan 0.000 0.502 8 N N 0.863 119.557 118.700 -0.011 0.000 2.412 8 N HA 0.012 4.753 4.740 0.000 0.000 0.184 8 N C 0.301 175.807 175.510 -0.006 0.000 1.101 8 N CA 0.950 53.995 53.050 -0.008 0.000 0.881 8 N CB 0.050 38.533 38.487 -0.006 0.000 0.969 8 N HN 0.852 nan 8.380 nan 0.000 0.459 9 Q N -1.294 118.501 119.800 -0.007 0.000 2.687 9 Q HA 0.189 4.530 4.340 0.000 0.000 0.295 9 Q C -1.384 174.611 176.000 -0.008 0.000 0.920 9 Q CA -1.036 54.764 55.803 -0.006 0.000 0.766 9 Q CB 0.602 29.338 28.738 -0.003 0.000 1.467 9 Q HN -0.017 nan 8.270 nan 0.000 0.415 10 L N 1.516 122.735 121.223 -0.007 0.000 2.513 10 L HA 0.319 4.659 4.340 0.000 0.000 0.272 10 L C -1.075 175.790 176.870 -0.008 0.000 1.187 10 L CA 0.608 55.443 54.840 -0.008 0.000 0.895 10 L CB 0.137 42.192 42.059 -0.007 0.000 1.147 10 L HN 0.588 nan 8.230 nan 0.000 0.483 11 I N 7.758 128.321 120.570 -0.012 0.000 2.328 11 I HA 0.339 4.509 4.170 0.000 0.000 0.287 11 I C -2.064 174.044 176.117 -0.015 0.000 1.012 11 I CA -1.945 59.348 61.300 -0.013 0.000 1.195 11 I CB 1.130 39.119 38.000 -0.019 0.000 1.350 11 I HN 0.548 nan 8.210 nan 0.000 0.464 12 P HA 0.068 nan 4.420 nan 0.000 0.269 12 P C 0.094 177.383 177.300 -0.019 0.000 1.215 12 P CA -0.263 62.830 63.100 -0.011 0.000 0.780 12 P CB 0.753 32.451 31.700 -0.004 0.000 0.898 13 I N 1.729 122.287 120.570 -0.020 0.000 2.845 13 I HA -0.182 3.989 4.170 0.000 0.000 0.296 13 I C 0.379 176.477 176.117 -0.033 0.000 1.216 13 I CA 1.090 62.374 61.300 -0.027 0.000 1.438 13 I CB -0.088 37.900 38.000 -0.020 0.000 1.342 13 I HN 0.469 nan 8.210 nan 0.000 0.577 14 S N 2.404 118.070 115.700 -0.056 0.000 3.261 14 S HA -0.176 4.294 4.470 0.000 0.000 0.287 14 S C 0.425 174.956 174.600 -0.115 0.000 1.281 14 S CA 1.131 59.280 58.200 -0.085 0.000 1.053 14 S CB -1.981 61.193 63.200 -0.045 0.000 1.251 14 S HN 0.903 nan 8.310 nan 0.000 0.659 15 T N 2.861 117.368 114.554 -0.080 0.000 2.918 15 T HA 0.190 4.541 4.350 0.000 0.000 0.302 15 T C 0.209 174.827 174.700 -0.136 0.000 1.045 15 T CA 0.027 62.102 62.100 -0.042 0.000 1.114 15 T CB 0.247 69.112 68.868 -0.006 0.000 0.965 15 T HN 0.277 nan 8.240 nan 0.000 0.540 16 H N 2.721 121.792 119.070 0.001 0.000 2.668 16 H HA 0.245 4.800 4.556 -0.001 0.000 0.303 16 H C 0.206 175.534 175.328 0.001 0.000 1.074 16 H CA -0.433 55.616 56.048 0.003 0.000 1.406 16 H CB 0.643 30.408 29.762 0.005 0.000 1.442 16 H HN 0.371 nan 8.280 nan 0.000 0.482 17 L N 3.345 124.616 121.223 0.079 0.000 2.453 17 L HA 0.057 4.397 4.340 0.000 0.000 0.272 17 L C 1.166 178.068 176.870 0.053 0.000 1.182 17 L CA 0.192 55.059 54.840 0.045 0.000 0.858 17 L CB 0.367 42.437 42.059 0.018 0.000 1.120 17 L HN 0.665 nan 8.230 nan 0.000 0.474 18 T N -1.090 113.485 114.554 0.035 0.000 2.930 18 T HA 0.351 4.701 4.350 0.000 0.000 0.290 18 T C 0.951 175.661 174.700 0.017 0.000 1.052 18 T CA -0.998 61.119 62.100 0.028 0.000 1.017 18 T CB 1.461 70.343 68.868 0.024 0.000 1.137 18 T HN 0.220 nan 8.240 nan 0.000 0.511 19 L N 1.445 122.676 121.223 0.014 0.000 2.127 19 L HA -0.029 4.312 4.340 0.000 0.000 0.211 19 L C 2.718 179.592 176.870 0.006 0.000 1.089 19 L CA 1.412 56.258 54.840 0.010 0.000 0.757 19 L CB -1.407 40.658 42.059 0.009 0.000 0.899 19 L HN 0.753 nan 8.230 nan 0.000 0.434 20 V N -0.723 119.195 119.914 0.006 0.000 2.970 20 V HA -0.188 3.932 4.120 0.000 0.000 0.260 20 V C 2.236 178.331 176.094 0.002 0.000 1.100 20 V CA 0.867 63.170 62.300 0.004 0.000 1.122 20 V CB -0.096 31.730 31.823 0.004 0.000 0.721 20 V HN 0.380 nan 8.190 nan 0.000 0.483 21 M N -0.654 118.948 119.600 0.002 0.000 2.558 21 M HA 0.211 4.692 4.480 0.000 0.000 0.255 21 M C 0.412 176.708 176.300 -0.006 0.000 1.113 21 M CA 0.943 56.242 55.300 -0.002 0.000 1.097 21 M CB 0.096 32.696 32.600 -0.000 0.000 1.426 21 M HN 0.211 nan 8.290 nan 0.000 0.488 22 M N 0.886 120.483 119.600 -0.005 0.000 2.253 22 M HA 0.396 4.876 4.480 0.000 0.000 0.314 22 M C -0.233 176.063 176.300 -0.007 0.000 1.019 22 M CA -0.495 54.800 55.300 -0.010 0.000 0.932 22 M CB 2.117 34.710 32.600 -0.011 0.000 1.606 22 M HN 0.108 nan 8.290 nan 0.000 0.430 23 R N 0.792 121.286 120.500 -0.009 0.000 2.923 23 R HA 0.823 5.163 4.340 0.000 0.000 0.252 23 R C -0.895 175.400 176.300 -0.008 0.000 1.130 23 R CA -0.847 55.249 56.100 -0.007 0.000 1.043 23 R CB 1.751 32.048 30.300 -0.006 0.000 1.205 23 R HN 0.554 nan 8.270 nan 0.000 0.495 24 S N -0.386 115.311 115.700 -0.006 0.000 2.482 24 S HA 0.420 4.890 4.470 0.000 0.000 0.303 24 S C -1.158 173.439 174.600 -0.005 0.000 1.091 24 S CA -0.534 57.662 58.200 -0.005 0.000 1.057 24 S CB 1.138 64.337 63.200 -0.002 0.000 1.031 24 S HN 0.647 nan 8.310 nan 0.000 0.485 25 E N 2.085 122.281 120.200 -0.006 0.000 2.375 25 E HA 0.328 4.678 4.350 0.000 0.000 0.280 25 E C -1.635 174.962 176.600 -0.005 0.000 0.972 25 E CA -0.763 55.634 56.400 -0.005 0.000 0.782 25 E CB 2.160 31.856 29.700 -0.007 0.000 1.229 25 E HN 0.485 nan 8.360 nan 0.000 0.439 26 V N 3.379 123.291 119.914 -0.003 0.000 2.389 26 V HA 0.257 4.377 4.120 0.000 0.000 0.264 26 V C 0.066 176.158 176.094 -0.004 0.000 1.049 26 V CA -0.243 62.055 62.300 -0.003 0.000 0.932 26 V CB 0.406 32.228 31.823 -0.001 0.000 1.011 26 V HN 0.417 nan 8.190 nan 0.000 0.475 27 V N 2.394 122.305 119.914 -0.005 0.000 3.102 27 V HA 0.824 4.945 4.120 0.000 0.000 0.312 27 V C -0.283 175.808 176.094 -0.005 0.000 1.135 27 V CA -0.586 61.710 62.300 -0.006 0.000 1.022 27 V CB 2.409 34.226 31.823 -0.009 0.000 1.056 27 V HN 0.607 nan 8.190 nan 0.000 0.436 28 T N 3.045 117.596 114.554 -0.005 0.000 2.824 28 T HA 0.685 5.035 4.350 0.000 0.000 0.282 28 T C -2.218 172.479 174.700 -0.005 0.000 0.993 28 T CA -0.562 61.535 62.100 -0.004 0.000 0.967 28 T CB 1.417 70.283 68.868 -0.003 0.000 0.960 28 T HN 1.001 nan 8.240 nan 0.000 0.441 29 P HA 0.419 nan 4.420 nan 0.000 0.274 29 P C -0.721 176.575 177.300 -0.006 0.000 1.256 29 P CA -0.517 62.580 63.100 -0.004 0.000 0.795 29 P CB 0.590 32.287 31.700 -0.004 0.000 1.038 30 V N 0.470 120.382 119.914 -0.003 0.000 2.583 30 V HA 0.461 4.581 4.120 0.000 0.000 0.287 30 V C 1.188 177.278 176.094 -0.007 0.000 1.051 30 V CA 0.520 62.818 62.300 -0.003 0.000 1.010 30 V CB 0.682 32.506 31.823 0.003 0.000 0.988 30 V HN 0.977 nan 8.190 nan 0.000 0.478 31 G N 3.573 112.363 108.800 -0.015 0.000 3.039 31 G HA2 0.552 4.512 3.960 0.000 0.000 0.159 31 G HA3 0.552 4.512 3.960 0.000 0.000 0.159 31 G C -0.112 174.770 174.900 -0.030 0.000 1.284 31 G CA -1.088 43.994 45.100 -0.029 0.000 0.996 31 G HN 0.586 nan 8.290 nan 0.000 0.592 32 I N 2.480 123.005 120.570 -0.075 0.000 2.741 32 I HA 0.049 4.219 4.170 0.000 0.000 0.288 32 I C -1.957 174.146 176.117 -0.023 0.000 1.192 32 I CA -0.873 60.376 61.300 -0.085 0.000 1.426 32 I CB 0.928 38.779 38.000 -0.249 0.000 1.367 32 I HN 0.109 nan 8.210 nan 0.000 0.563 33 P HA -0.026 nan 4.420 nan 0.000 0.265 33 P C 0.256 177.568 177.300 0.019 0.000 1.193 33 P CA 0.042 63.159 63.100 0.028 0.000 0.765 33 P CB 0.909 32.637 31.700 0.048 0.000 0.823 34 A N 4.266 127.092 122.820 0.009 0.000 2.024 34 A HA -0.233 4.087 4.320 0.000 0.000 0.220 34 A C 1.832 179.425 177.584 0.016 0.000 1.164 34 A CA 1.780 53.821 52.037 0.006 0.000 0.643 34 A CB -1.060 17.942 19.000 0.003 0.000 0.806 34 A HN 0.721 nan 8.150 nan 0.000 0.451 35 E N -0.405 119.809 120.200 0.023 0.000 2.265 35 E HA -0.198 4.152 4.350 0.000 0.000 0.196 35 E C 0.404 177.026 176.600 0.037 0.000 0.996 35 E CA 1.245 57.661 56.400 0.026 0.000 0.832 35 E CB -0.326 29.389 29.700 0.026 0.000 0.756 35 E HN 0.431 nan 8.360 nan 0.000 0.491 36 D N 0.582 121.014 120.400 0.052 0.000 2.349 36 D HA 0.097 4.737 4.640 0.000 0.000 0.224 36 D C 1.610 177.946 176.300 0.060 0.000 1.029 36 D CA 0.116 54.163 54.000 0.079 0.000 0.879 36 D CB 0.002 40.891 40.800 0.148 0.000 0.906 36 D HN 0.294 nan 8.370 nan 0.000 0.528 37 I N 1.423 122.012 120.570 0.032 0.000 2.185 37 I HA -0.255 3.915 4.170 0.000 0.000 0.246 37 I C -0.595 175.539 176.117 0.029 0.000 1.088 37 I CA 1.246 62.559 61.300 0.021 0.000 1.347 37 I CB -1.255 36.751 38.000 0.010 0.000 1.041 37 I HN 0.036 nan 8.210 nan 0.000 0.415 38 P HA -0.212 nan 4.420 nan 0.000 0.217 38 P C 1.442 178.766 177.300 0.040 0.000 1.158 38 P CA 1.766 64.884 63.100 0.031 0.000 0.887 38 P CB -0.091 31.625 31.700 0.027 0.000 0.792 39 R N -1.608 118.925 120.500 0.055 0.000 2.148 39 R HA -0.004 4.337 4.340 0.000 0.000 0.223 39 R C 1.893 178.244 176.300 0.085 0.000 1.088 39 R CA 0.642 56.784 56.100 0.069 0.000 0.985 39 R CB -0.762 29.591 30.300 0.088 0.000 0.880 39 R HN 0.136 nan 8.270 nan 0.000 0.451 40 L N 0.502 121.774 121.223 0.080 0.000 2.291 40 L HA -0.019 4.321 4.340 0.000 0.000 0.214 40 L C 0.442 177.343 176.870 0.052 0.000 1.120 40 L CA 0.976 55.856 54.840 0.066 0.000 0.799 40 L CB -0.230 41.843 42.059 0.024 0.000 0.925 40 L HN -0.119 nan 8.230 nan 0.000 0.446 41 V N 0.065 120.007 119.914 0.047 0.000 2.599 41 V HA 0.065 4.185 4.120 0.000 0.000 0.300 41 V C 1.353 177.485 176.094 0.064 0.000 1.034 41 V CA 0.789 63.117 62.300 0.047 0.000 1.115 41 V CB 0.747 32.591 31.823 0.035 0.000 0.934 41 V HN 0.637 nan 8.190 nan 0.000 0.485 42 S N 1.777 117.529 115.700 0.087 0.000 2.596 42 S HA -0.200 4.271 4.470 0.000 0.000 0.260 42 S C 0.366 175.092 174.600 0.210 0.000 1.282 42 S CA 1.143 59.426 58.200 0.139 0.000 1.357 42 S CB -1.145 62.104 63.200 0.081 0.000 1.674 42 S HN 0.693 nan 8.310 nan 0.000 0.641 43 M N 1.163 120.834 119.600 0.118 0.000 2.228 43 M HA 0.261 4.741 4.480 0.000 0.000 0.326 43 M C 0.413 176.701 176.300 -0.021 0.000 1.122 43 M CA 0.550 55.895 55.300 0.074 0.000 1.161 43 M CB 0.532 33.172 32.600 0.067 0.000 1.437 43 M HN 0.332 nan 8.290 nan 0.000 0.465 44 Q N 1.620 121.352 119.800 -0.113 0.000 2.282 44 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 44 Q C -1.164 174.755 176.000 -0.135 0.000 0.964 44 Q CA -0.878 54.770 55.803 -0.257 0.000 0.880 44 Q CB 1.636 30.135 28.738 -0.399 0.000 1.286 44 Q HN 0.628 nan 8.270 nan 0.000 0.445 45 V N 1.639 121.478 119.914 -0.124 0.000 2.686 45 V HA 0.281 4.401 4.120 0.000 0.000 0.295 45 V C 0.407 176.458 176.094 -0.072 0.000 1.057 45 V CA 0.073 62.324 62.300 -0.081 0.000 1.012 45 V CB 1.197 32.981 31.823 -0.066 0.000 1.006 45 V HN 1.031 nan 8.190 nan 0.000 0.477 46 N N 2.885 121.554 118.700 -0.051 0.000 2.230 46 N HA 0.175 4.916 4.740 0.000 0.000 0.202 46 N C 0.333 175.825 175.510 -0.031 0.000 1.119 46 N CA -0.683 52.343 53.050 -0.039 0.000 0.851 46 N CB 0.440 38.912 38.487 -0.026 0.000 0.990 46 N HN 0.895 nan 8.380 nan 0.000 0.497 47 R N -1.207 119.272 120.500 -0.033 0.000 2.752 47 R HA 0.627 4.968 4.340 0.000 0.000 0.271 47 R C -1.582 174.701 176.300 -0.028 0.000 1.026 47 R CA -0.972 55.112 56.100 -0.027 0.000 0.901 47 R CB 0.847 31.134 30.300 -0.023 0.000 1.243 47 R HN -0.079 nan 8.270 nan 0.000 0.463 48 A N 1.111 123.917 122.820 -0.022 0.000 2.450 48 A HA 0.451 4.771 4.320 0.000 0.000 0.255 48 A C -0.191 177.380 177.584 -0.022 0.000 1.096 48 A CA -0.481 51.544 52.037 -0.020 0.000 0.778 48 A CB 0.528 19.519 19.000 -0.015 0.000 1.031 48 A HN 0.373 nan 8.150 nan 0.000 0.494 49 V N 6.250 126.151 119.914 -0.023 0.000 2.293 49 V HA 0.259 4.379 4.120 0.000 0.000 0.275 49 V C -2.262 173.820 176.094 -0.019 0.000 1.021 49 V CA -1.528 60.757 62.300 -0.024 0.000 0.815 49 V CB 1.007 32.811 31.823 -0.031 0.000 1.025 49 V HN 0.769 nan 8.190 nan 0.000 0.448 50 P HA 0.035 nan 4.420 nan 0.000 0.269 50 P C -0.136 177.156 177.300 -0.013 0.000 1.217 50 P CA -0.436 62.656 63.100 -0.013 0.000 0.783 50 P CB 0.496 32.190 31.700 -0.011 0.000 0.898 51 L N 1.793 123.010 121.223 -0.011 0.000 2.601 51 L HA 0.236 4.576 4.340 0.000 0.000 0.277 51 L C 1.362 178.226 176.870 -0.010 0.000 1.219 51 L CA 1.954 56.788 54.840 -0.010 0.000 0.915 51 L CB -1.261 40.793 42.059 -0.007 0.000 1.160 51 L HN 0.773 nan 8.230 nan 0.000 0.494 52 G N 2.072 110.866 108.800 -0.012 0.000 2.176 52 G HA2 -0.265 3.696 3.960 0.000 0.000 0.253 52 G HA3 -0.265 3.696 3.960 0.000 0.000 0.253 52 G C 0.490 175.381 174.900 -0.014 0.000 0.979 52 G CA 0.281 45.374 45.100 -0.011 0.000 0.641 52 G HN 0.863 nan 8.290 nan 0.000 0.530 53 T N 2.322 116.865 114.554 -0.017 0.000 2.884 53 T HA 0.489 4.839 4.350 0.000 0.000 0.298 53 T C 0.720 175.405 174.700 -0.025 0.000 0.998 53 T CA 0.611 62.699 62.100 -0.020 0.000 1.124 53 T CB 1.199 70.055 68.868 -0.022 0.000 0.931 53 T HN 0.250 nan 8.240 nan 0.000 0.531 54 T N 4.106 118.644 114.554 -0.026 0.000 2.870 54 T HA 0.184 4.534 4.350 0.000 0.000 0.300 54 T C 0.207 174.879 174.700 -0.046 0.000 0.989 54 T CA -0.544 61.536 62.100 -0.032 0.000 1.139 54 T CB 0.215 69.066 68.868 -0.027 0.000 0.920 54 T HN 0.237 nan 8.240 nan 0.000 0.537 55 L N 5.063 126.249 121.223 -0.061 0.000 2.313 55 L HA 0.346 4.686 4.340 0.000 0.000 0.282 55 L C -0.037 176.767 176.870 -0.110 0.000 1.092 55 L CA 0.261 55.048 54.840 -0.088 0.000 0.831 55 L CB 0.329 42.325 42.059 -0.104 0.000 1.159 55 L HN 0.542 nan 8.230 nan 0.000 0.442 56 M N 6.313 125.850 119.600 -0.106 0.000 2.537 56 M HA 0.377 4.857 4.480 0.000 0.000 0.324 56 M C -1.483 174.730 176.300 -0.144 0.000 1.187 56 M CA -2.344 52.898 55.300 -0.097 0.000 0.993 56 M CB 1.128 33.697 32.600 -0.052 0.000 1.666 56 M HN 0.253 nan 8.290 nan 0.000 0.461 57 P HA -0.196 nan 4.420 nan 0.000 0.217 57 P C 0.617 177.923 177.300 0.010 0.000 1.151 57 P CA 1.516 64.571 63.100 -0.075 0.000 0.849 57 P CB -0.004 31.794 31.700 0.164 0.000 0.787 58 D N -1.559 118.844 120.400 0.006 0.000 2.363 58 D HA -0.085 4.556 4.640 0.000 0.000 0.220 58 D C 1.412 177.706 176.300 -0.010 0.000 0.994 58 D CA 0.756 54.764 54.000 0.014 0.000 0.890 58 D CB -0.810 39.996 40.800 0.011 0.000 0.906 58 D HN 0.262 nan 8.370 nan 0.000 0.530 59 M N 0.135 119.709 119.600 -0.042 0.000 2.509 59 M HA 0.118 4.598 4.480 0.000 0.000 0.250 59 M C 0.088 176.357 176.300 -0.053 0.000 1.132 59 M CA 0.162 55.433 55.300 -0.048 0.000 1.080 59 M CB 1.181 33.744 32.600 -0.062 0.000 1.408 59 M HN -0.218 nan 8.290 nan 0.000 0.484 60 V N 1.866 121.748 119.914 -0.054 0.000 2.370 60 V HA 0.216 4.337 4.120 0.000 0.000 0.283 60 V C -0.008 176.102 176.094 0.026 0.000 1.023 60 V CA -1.029 61.249 62.300 -0.036 0.000 0.857 60 V CB 1.429 33.195 31.823 -0.095 0.000 0.985 60 V HN 0.192 nan 8.190 nan 0.000 0.443 61 K N 3.418 123.823 120.400 0.010 0.000 2.416 61 K HA 0.433 4.753 4.320 0.000 0.000 0.283 61 K C 1.198 177.831 176.600 0.054 0.000 1.037 61 K CA 0.770 57.071 56.287 0.023 0.000 0.995 61 K CB 0.604 33.101 32.500 -0.005 0.000 0.938 61 K HN 1.091 nan 8.250 nan 0.000 0.475 62 G N 2.523 111.362 108.800 0.064 0.000 2.176 62 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 62 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 62 G C -0.316 174.639 174.900 0.090 0.000 0.979 62 G CA -0.092 45.045 45.100 0.061 0.000 0.641 62 G HN 0.663 nan 8.290 nan 0.000 0.530 63 Y N 1.729 122.027 120.300 -0.003 0.000 2.465 63 Y HA 0.507 5.058 4.550 0.001 0.000 0.331 63 Y C 0.253 176.152 175.900 -0.001 0.000 1.102 63 Y CA 0.105 58.204 58.100 -0.002 0.000 1.358 63 Y CB 0.736 39.194 38.460 -0.004 0.000 1.213 63 Y HN 0.879 nan 8.280 nan 0.000 0.525 64 A N 4.834 127.321 122.820 -0.554 0.000 2.465 64 A HA 0.925 5.245 4.320 0.000 0.000 0.292 64 A C -1.453 175.722 177.584 -0.682 0.000 1.041 64 A CA 0.074 51.819 52.037 -0.487 0.000 0.718 64 A CB 0.841 19.721 19.000 -0.200 0.000 1.266 64 A HN 1.484 nan 8.150 nan 0.000 0.403 65 A N 0.000 122.448 122.820 -0.620 0.000 2.254 65 A HA 0.000 4.320 4.320 0.000 0.000 0.244 65 A CA 0.000 51.812 52.037 -0.375 0.000 0.836 65 A CB 0.000 18.770 19.000 -0.383 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486