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 2o6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.237 176.300 -0.104 0.000 0.000 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.000 1 M CB 0.000 32.565 32.600 -0.059 0.000 0.000 2 Q N 1.468 121.183 119.800 -0.140 0.000 2.377 2 Q HA 0.917 5.257 4.340 -0.001 0.000 0.271 2 Q C -1.243 174.549 176.000 -0.347 0.000 1.077 2 Q CA -0.961 54.691 55.803 -0.252 0.000 0.820 2 Q CB 3.348 31.913 28.738 -0.289 0.000 1.347 2 Q HN 0.684 nan 8.270 nan 0.000 0.444 3 I N -2.520 117.766 120.570 -0.472 0.000 3.095 3 I HA 0.638 4.808 4.170 -0.001 0.000 0.310 3 I C -1.435 174.280 176.117 -0.669 0.000 1.196 3 I CA -1.190 59.842 61.300 -0.446 0.000 0.985 3 I CB 1.853 39.730 38.000 -0.204 0.000 1.250 3 I HN 0.396 nan 8.210 nan 0.000 0.446 4 F N 2.309 122.234 119.950 -0.043 0.000 2.495 4 F HA 0.705 5.232 4.527 -0.000 0.000 0.327 4 F C -0.246 175.512 175.800 -0.069 0.000 1.103 4 F CA -1.022 56.950 58.000 -0.047 0.000 0.949 4 F CB 2.153 41.128 39.000 -0.042 0.000 1.142 4 F HN 0.094 nan 8.300 nan 0.000 0.457 5 V N 3.393 123.366 119.914 0.097 0.000 2.407 5 V HA 0.406 4.526 4.120 -0.001 0.000 0.291 5 V C -0.468 175.650 176.094 0.040 0.000 1.018 5 V CA -1.069 61.247 62.300 0.027 0.000 0.842 5 V CB 1.510 33.339 31.823 0.010 0.000 0.996 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 K N 2.514 122.908 120.400 -0.009 0.000 2.203 6 K HA 0.704 5.024 4.320 -0.001 0.000 0.251 6 K C 0.129 176.808 176.600 0.133 0.000 0.944 6 K CA -0.666 55.649 56.287 0.047 0.000 0.829 6 K CB 2.302 34.816 32.500 0.023 0.000 1.125 6 K HN 0.773 nan 8.250 nan 0.000 0.430 7 T N -1.545 113.081 114.554 0.119 0.000 2.862 7 T HA 0.309 4.658 4.350 -0.001 0.000 0.276 7 T C 0.984 175.758 174.700 0.123 0.000 0.974 7 T CA -0.866 61.301 62.100 0.111 0.000 0.966 7 T CB 0.468 69.374 68.868 0.064 0.000 1.072 7 T HN 0.439 nan 8.240 nan 0.000 0.538 8 L N 0.997 122.263 121.223 0.071 0.000 2.627 8 L HA 0.168 4.508 4.340 -0.001 0.000 0.232 8 L C 1.760 178.642 176.870 0.019 0.000 1.150 8 L CA 0.272 55.127 54.840 0.025 0.000 0.917 8 L CB -0.596 41.452 42.059 -0.018 0.000 1.104 8 L HN 1.000 nan 8.230 nan 0.000 0.445 9 T N -5.460 109.112 114.554 0.031 0.000 3.091 9 T HA 0.404 4.754 4.350 -0.001 0.000 0.277 9 T C 1.223 175.936 174.700 0.023 0.000 0.996 9 T CA 0.374 62.486 62.100 0.021 0.000 0.897 9 T CB 1.147 70.026 68.868 0.018 0.000 1.109 9 T HN 0.316 nan 8.240 nan 0.000 0.534 10 G N 1.668 110.487 108.800 0.033 0.000 2.307 10 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.210 10 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.210 10 G C -0.015 174.903 174.900 0.031 0.000 1.005 10 G CA -0.153 44.964 45.100 0.028 0.000 0.634 10 G HN 0.745 nan 8.290 nan 0.000 0.496 11 K N 1.403 121.824 120.400 0.036 0.000 2.326 11 K HA 0.541 4.860 4.320 -0.001 0.000 0.275 11 K C -0.812 175.816 176.600 0.047 0.000 1.018 11 K CA 0.681 56.990 56.287 0.037 0.000 0.962 11 K CB 0.394 32.915 32.500 0.034 0.000 0.953 11 K HN 0.122 nan 8.250 nan 0.000 0.475 12 T N 4.792 119.375 114.554 0.049 0.000 2.971 12 T HA 0.414 4.764 4.350 -0.001 0.000 0.304 12 T C -0.773 173.981 174.700 0.090 0.000 1.038 12 T CA -0.741 61.400 62.100 0.069 0.000 1.007 12 T CB 0.614 69.515 68.868 0.056 0.000 1.055 12 T HN 0.647 nan 8.240 nan 0.000 0.451 13 I N -0.420 120.213 120.570 0.105 0.000 2.828 13 I HA 0.865 5.034 4.170 -0.001 0.000 0.302 13 I C -0.302 175.872 176.117 0.095 0.000 1.101 13 I CA -0.829 60.524 61.300 0.089 0.000 1.031 13 I CB 2.482 40.507 38.000 0.041 0.000 1.231 13 I HN 0.535 nan 8.210 nan 0.000 0.427 14 T N 5.361 119.938 114.554 0.039 0.000 2.895 14 T HA 0.750 5.099 4.350 -0.001 0.000 0.283 14 T C -0.845 173.771 174.700 -0.140 0.000 1.014 14 T CA -0.496 61.524 62.100 -0.134 0.000 1.037 14 T CB 0.940 69.714 68.868 -0.157 0.000 1.006 14 T HN 0.589 nan 8.240 nan 0.000 0.468 15 L N 3.235 124.332 121.223 -0.209 0.000 2.401 15 L HA 0.541 4.881 4.340 -0.001 0.000 0.266 15 L C -0.389 176.388 176.870 -0.155 0.000 0.991 15 L CA -1.161 53.595 54.840 -0.140 0.000 0.818 15 L CB 2.294 44.288 42.059 -0.109 0.000 1.321 15 L HN 0.584 nan 8.230 nan 0.000 0.413 16 E N 3.498 123.635 120.200 -0.106 0.000 2.089 16 E HA 0.417 4.767 4.350 -0.001 0.000 0.284 16 E C -0.400 176.153 176.600 -0.080 0.000 1.023 16 E CA -0.198 56.145 56.400 -0.093 0.000 0.819 16 E CB 1.808 31.468 29.700 -0.066 0.000 1.076 16 E HN 0.403 nan 8.360 nan 0.000 0.396 17 V N -0.479 119.383 119.914 -0.086 0.000 3.145 17 V HA 0.643 4.763 4.120 -0.001 0.000 0.311 17 V C -0.312 175.746 176.094 -0.059 0.000 1.238 17 V CA -1.022 61.236 62.300 -0.070 0.000 1.066 17 V CB 2.571 34.346 31.823 -0.079 0.000 1.144 17 V HN 0.342 nan 8.190 nan 0.000 0.465 18 E N 1.130 121.300 120.200 -0.049 0.000 2.293 18 E HA 0.449 4.798 4.350 -0.001 0.000 0.270 18 E C -2.284 174.291 176.600 -0.041 0.000 0.879 18 E CA -2.002 54.373 56.400 -0.041 0.000 0.756 18 E CB 2.422 32.103 29.700 -0.033 0.000 1.208 18 E HN 0.556 nan 8.360 nan 0.000 0.428 19 P HA -0.192 nan 4.420 nan 0.000 0.218 19 P C 0.888 178.168 177.300 -0.033 0.000 1.146 19 P CA 1.327 64.405 63.100 -0.037 0.000 0.820 19 P CB 0.268 31.949 31.700 -0.031 0.000 0.778 20 S N -2.382 113.300 115.700 -0.030 0.000 2.603 20 S HA 0.018 4.488 4.470 -0.001 0.000 0.220 20 S C 0.715 175.300 174.600 -0.025 0.000 0.967 20 S CA -0.196 57.987 58.200 -0.027 0.000 0.920 20 S CB -0.698 62.488 63.200 -0.024 0.000 0.773 20 S HN 0.033 nan 8.310 nan 0.000 0.529 21 D N 3.741 124.126 120.400 -0.026 0.000 2.389 21 D HA 0.213 4.852 4.640 -0.001 0.000 0.247 21 D C 0.700 176.993 176.300 -0.011 0.000 1.128 21 D CA 0.409 54.397 54.000 -0.021 0.000 0.884 21 D CB 1.540 42.323 40.800 -0.028 0.000 1.194 21 D HN 0.469 nan 8.370 nan 0.000 0.441 22 T N -0.328 114.224 114.554 -0.004 0.000 2.816 22 T HA 0.159 4.509 4.350 -0.001 0.000 0.282 22 T C 1.849 176.563 174.700 0.024 0.000 0.993 22 T CA -0.845 61.262 62.100 0.011 0.000 0.994 22 T CB 0.849 69.722 68.868 0.008 0.000 1.025 22 T HN 0.126 nan 8.240 nan 0.000 0.529 23 I N 1.495 122.097 120.570 0.054 0.000 2.315 23 I HA -0.115 4.055 4.170 -0.001 0.000 0.248 23 I C 2.665 178.798 176.117 0.027 0.000 1.117 23 I CA 1.615 62.946 61.300 0.051 0.000 1.404 23 I CB -1.461 36.593 38.000 0.090 0.000 1.071 23 I HN 0.917 nan 8.210 nan 0.000 0.419 24 E N 0.596 120.812 120.200 0.026 0.000 2.150 24 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 24 E C 1.693 178.297 176.600 0.006 0.000 0.985 24 E CA 1.197 57.606 56.400 0.016 0.000 0.814 24 E CB -0.427 29.282 29.700 0.015 0.000 0.752 24 E HN 0.370 nan 8.360 nan 0.000 0.466 25 N N 0.946 119.648 118.700 0.003 0.000 2.120 25 N HA -0.103 4.637 4.740 -0.001 0.000 0.188 25 N C 1.893 177.397 175.510 -0.010 0.000 1.024 25 N CA 1.207 54.255 53.050 -0.005 0.000 0.852 25 N CB -0.268 38.214 38.487 -0.009 0.000 1.003 25 N HN 0.077 nan 8.380 nan 0.000 0.424 26 V N 1.244 121.152 119.914 -0.010 0.000 2.407 26 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 26 V C 2.052 178.139 176.094 -0.012 0.000 1.055 26 V CA 1.406 63.696 62.300 -0.018 0.000 1.049 26 V CB -0.328 31.481 31.823 -0.023 0.000 0.662 26 V HN 0.322 nan 8.190 nan 0.000 0.455 27 K N 0.303 120.701 120.400 -0.003 0.000 2.097 27 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 27 K C 2.303 178.902 176.600 -0.001 0.000 1.050 27 K CA 1.361 57.649 56.287 0.001 0.000 0.938 27 K CB -0.362 32.142 32.500 0.007 0.000 0.718 27 K HN 0.472 nan 8.250 nan 0.000 0.442 28 A N 1.873 124.692 122.820 -0.003 0.000 1.933 28 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 28 A C 1.821 179.400 177.584 -0.007 0.000 1.175 28 A CA 1.442 53.477 52.037 -0.004 0.000 0.628 28 A CB -0.210 18.788 19.000 -0.004 0.000 0.814 28 A HN 0.195 nan 8.150 nan 0.000 0.444 29 K N -0.504 119.889 120.400 -0.011 0.000 2.155 29 K HA 0.109 4.428 4.320 -0.001 0.000 0.203 29 K C 1.666 178.258 176.600 -0.013 0.000 1.052 29 K CA 1.085 57.363 56.287 -0.016 0.000 0.948 29 K CB -0.222 32.263 32.500 -0.025 0.000 0.728 29 K HN 0.496 nan 8.250 nan 0.000 0.448 30 I N 1.302 121.866 120.570 -0.010 0.000 2.315 30 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 30 I C 2.782 178.898 176.117 -0.001 0.000 1.117 30 I CA 1.165 62.462 61.300 -0.005 0.000 1.404 30 I CB -0.154 37.846 38.000 -0.001 0.000 1.071 30 I HN 0.290 nan 8.210 nan 0.000 0.419 31 Q N 1.346 121.146 119.800 -0.001 0.000 2.119 31 Q HA -0.239 4.100 4.340 -0.001 0.000 0.201 31 Q C 1.976 177.975 176.000 -0.001 0.000 0.972 31 Q CA 2.191 57.994 55.803 0.001 0.000 0.847 31 Q CB -0.218 28.520 28.738 0.001 0.000 0.903 31 Q HN 0.608 nan 8.270 nan 0.000 0.433 32 D N 0.853 121.251 120.400 -0.003 0.000 2.144 32 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 32 D C 1.810 178.107 176.300 -0.003 0.000 0.984 32 D CA 1.448 55.445 54.000 -0.004 0.000 0.834 32 D CB -0.316 40.480 40.800 -0.007 0.000 0.955 32 D HN 0.338 nan 8.370 nan 0.000 0.465 33 K N -0.909 119.489 120.400 -0.004 0.000 2.128 33 K HA -0.042 4.277 4.320 -0.001 0.000 0.202 33 K C 1.569 178.170 176.600 0.002 0.000 1.050 33 K CA 0.839 57.125 56.287 -0.002 0.000 0.966 33 K CB 0.410 32.907 32.500 -0.005 0.000 0.759 33 K HN 0.109 nan 8.250 nan 0.000 0.454 34 E N -1.056 119.146 120.200 0.004 0.000 2.473 34 E HA 0.103 4.452 4.350 -0.001 0.000 0.204 34 E C 0.795 177.399 176.600 0.006 0.000 0.994 34 E CA 0.691 57.095 56.400 0.007 0.000 0.945 34 E CB 1.284 30.990 29.700 0.010 0.000 0.990 34 E HN 0.509 nan 8.360 nan 0.000 0.493 35 G N 1.949 110.751 108.800 0.004 0.000 2.159 35 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.256 35 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.256 35 G C 0.374 175.278 174.900 0.005 0.000 0.977 35 G CA 0.333 45.436 45.100 0.004 0.000 0.652 35 G HN 0.260 nan 8.290 nan 0.000 0.531 36 I N 1.762 122.336 120.570 0.007 0.000 2.471 36 I HA 0.248 4.418 4.170 -0.001 0.000 0.286 36 I C -1.901 174.220 176.117 0.007 0.000 1.079 36 I CA -2.094 59.210 61.300 0.008 0.000 1.398 36 I CB 1.042 39.048 38.000 0.010 0.000 1.403 36 I HN -0.135 nan 8.210 nan 0.000 0.530 37 P HA 0.111 nan 4.420 nan 0.000 0.271 37 P C -2.046 175.258 177.300 0.007 0.000 1.220 37 P CA -1.079 62.025 63.100 0.006 0.000 0.768 37 P CB 0.311 32.015 31.700 0.006 0.000 0.848 38 P HA -0.239 nan 4.420 nan 0.000 0.218 38 P C 0.987 178.293 177.300 0.010 0.000 1.146 38 P CA 1.567 64.672 63.100 0.008 0.000 0.813 38 P CB -0.244 31.460 31.700 0.007 0.000 0.778 39 D N -2.096 118.310 120.400 0.009 0.000 2.312 39 D HA -0.119 4.521 4.640 -0.001 0.000 0.211 39 D C 1.646 177.952 176.300 0.010 0.000 0.964 39 D CA 0.514 54.520 54.000 0.010 0.000 0.877 39 D CB -1.068 39.738 40.800 0.009 0.000 0.924 39 D HN 0.360 nan 8.370 nan 0.000 0.515 40 Q N -0.527 119.279 119.800 0.010 0.000 2.408 40 Q HA 0.152 4.491 4.340 -0.001 0.000 0.205 40 Q C 0.688 176.696 176.000 0.013 0.000 0.919 40 Q CA 0.155 55.965 55.803 0.011 0.000 0.932 40 Q CB 0.367 29.110 28.738 0.010 0.000 1.058 40 Q HN 0.587 nan 8.270 nan 0.000 0.517 41 Q N 0.624 120.433 119.800 0.014 0.000 2.260 41 Q HA 0.381 4.721 4.340 -0.001 0.000 0.242 41 Q C -0.471 175.540 176.000 0.018 0.000 0.932 41 Q CA -0.236 55.577 55.803 0.016 0.000 0.891 41 Q CB 1.060 29.807 28.738 0.015 0.000 1.222 41 Q HN -0.148 nan 8.270 nan 0.000 0.453 42 R N 1.994 122.507 120.500 0.021 0.000 2.531 42 R HA 0.397 4.736 4.340 -0.001 0.000 0.293 42 R C -1.354 174.963 176.300 0.028 0.000 1.124 42 R CA -0.334 55.779 56.100 0.022 0.000 0.945 42 R CB 0.826 31.138 30.300 0.020 0.000 1.195 42 R HN 0.611 nan 8.270 nan 0.000 0.433 43 L N 4.450 125.686 121.223 0.022 0.000 2.312 43 L HA 0.598 4.938 4.340 -0.001 0.000 0.281 43 L C 0.228 177.113 176.870 0.025 0.000 1.070 43 L CA -0.596 54.259 54.840 0.025 0.000 0.805 43 L CB 1.064 43.126 42.059 0.005 0.000 1.174 43 L HN 0.408 nan 8.230 nan 0.000 0.434 44 I N 2.485 123.096 120.570 0.069 0.000 2.569 44 I HA 0.494 4.664 4.170 -0.001 0.000 0.296 44 I C -1.072 175.151 176.117 0.176 0.000 1.028 44 I CA -0.525 60.827 61.300 0.088 0.000 1.082 44 I CB 2.257 40.319 38.000 0.104 0.000 1.264 44 I HN 0.337 nan 8.210 nan 0.000 0.429 45 F N 4.475 124.382 119.950 -0.072 0.000 2.635 45 F HA 0.594 5.121 4.527 -0.000 0.000 0.314 45 F C 0.299 176.066 175.800 -0.055 0.000 1.119 45 F CA -0.389 57.570 58.000 -0.068 0.000 1.000 45 F CB 1.884 40.790 39.000 -0.157 0.000 1.278 45 F HN 0.652 nan 8.300 nan 0.000 0.446 46 A N 3.309 125.708 122.820 -0.701 0.000 2.822 46 A HA 0.175 4.494 4.320 -0.001 0.000 0.287 46 A C 1.623 179.095 177.584 -0.188 0.000 1.479 46 A CA 1.610 53.376 52.037 -0.453 0.000 0.779 46 A CB -2.230 16.550 19.000 -0.367 0.000 1.022 46 A HN 2.785 nan 8.150 nan 0.000 0.532 47 G N -1.635 107.087 108.800 -0.132 0.000 2.153 47 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.252 47 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.252 47 G C -0.053 174.821 174.900 -0.044 0.000 0.994 47 G CA 1.592 46.648 45.100 -0.074 0.000 0.698 47 G HN 2.327 nan 8.290 nan 0.000 0.521 48 K N -0.814 119.565 120.400 -0.035 0.000 2.502 48 K HA 0.657 4.977 4.320 -0.001 0.000 0.257 48 K C -0.286 176.303 176.600 -0.018 0.000 0.938 48 K CA -1.054 55.223 56.287 -0.017 0.000 0.819 48 K CB 1.592 34.090 32.500 -0.004 0.000 1.333 48 K HN 0.102 nan 8.250 nan 0.000 0.434 49 Q N 3.047 122.844 119.800 -0.005 0.000 2.274 49 Q HA 0.115 4.454 4.340 -0.001 0.000 0.280 49 Q C -0.783 175.206 176.000 -0.019 0.000 1.047 49 Q CA -0.213 55.588 55.803 -0.003 0.000 0.907 49 Q CB 0.498 29.243 28.738 0.011 0.000 1.171 49 Q HN 0.541 nan 8.270 nan 0.000 0.381 50 L N 3.147 124.338 121.223 -0.054 0.000 2.421 50 L HA 0.333 4.672 4.340 -0.001 0.000 0.263 50 L C 0.099 177.012 176.870 0.072 0.000 1.122 50 L CA -0.427 54.362 54.840 -0.085 0.000 0.804 50 L CB 0.928 42.838 42.059 -0.249 0.000 1.150 50 L HN 0.637 nan 8.230 nan 0.000 0.457 51 E N 0.442 120.768 120.200 0.210 0.000 2.216 51 E HA 0.063 4.412 4.350 -0.001 0.000 0.279 51 E C -0.276 176.408 176.600 0.141 0.000 0.997 51 E CA -0.667 55.829 56.400 0.160 0.000 0.817 51 E CB 1.584 31.378 29.700 0.157 0.000 1.096 51 E HN 0.485 nan 8.360 nan 0.000 0.393 52 D N 2.599 123.049 120.400 0.082 0.000 2.133 52 D HA -0.165 4.474 4.640 -0.001 0.000 0.192 52 D C 1.746 178.077 176.300 0.051 0.000 1.001 52 D CA 1.556 55.591 54.000 0.059 0.000 0.844 52 D CB -0.188 40.635 40.800 0.037 0.000 0.944 52 D HN 0.694 nan 8.370 nan 0.000 0.447 53 G N -0.286 108.538 108.800 0.040 0.000 2.920 53 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.208 53 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.208 53 G C 0.717 175.619 174.900 0.003 0.000 1.159 53 G CA -0.139 44.972 45.100 0.018 0.000 0.784 53 G HN 0.030 nan 8.290 nan 0.000 0.535 54 R N 0.880 121.393 120.500 0.021 0.000 2.459 54 R HA 0.355 4.694 4.340 -0.001 0.000 0.281 54 R C 0.503 176.796 176.300 -0.011 0.000 1.050 54 R CA -0.076 55.992 56.100 -0.053 0.000 1.055 54 R CB 0.805 31.019 30.300 -0.143 0.000 1.045 54 R HN 0.242 nan 8.270 nan 0.000 0.495 55 T N -1.727 112.781 114.554 -0.076 0.000 2.881 55 T HA 0.294 4.644 4.350 -0.001 0.000 0.278 55 T C 1.838 176.542 174.700 0.007 0.000 0.982 55 T CA -0.858 61.225 62.100 -0.029 0.000 0.989 55 T CB 0.756 69.595 68.868 -0.048 0.000 1.058 55 T HN 0.439 nan 8.240 nan 0.000 0.529 56 L N 0.982 122.215 121.223 0.016 0.000 2.083 56 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 56 L C 3.149 180.015 176.870 -0.007 0.000 1.083 56 L CA 1.651 56.500 54.840 0.014 0.000 0.752 56 L CB -0.799 41.231 42.059 -0.049 0.000 0.899 56 L HN 0.946 nan 8.230 nan 0.000 0.433 57 S N -1.254 114.427 115.700 -0.032 0.000 2.402 57 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 57 S C 1.547 176.119 174.600 -0.048 0.000 1.021 57 S CA 1.064 59.244 58.200 -0.033 0.000 0.974 57 S CB -0.383 62.796 63.200 -0.035 0.000 0.800 57 S HN 0.352 nan 8.310 nan 0.000 0.484 58 D N 0.979 121.310 120.400 -0.116 0.000 2.182 58 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 58 D C 0.977 177.150 176.300 -0.212 0.000 0.986 58 D CA 1.209 55.074 54.000 -0.224 0.000 0.847 58 D CB -0.332 40.220 40.800 -0.414 0.000 0.942 58 D HN 0.678 nan 8.370 nan 0.000 0.467 59 Y N -0.144 120.147 120.300 -0.015 0.000 2.457 59 Y HA 0.138 4.688 4.550 -0.000 0.000 0.263 59 Y C 0.883 176.798 175.900 0.025 0.000 1.164 59 Y CA -0.318 57.794 58.100 0.021 0.000 1.274 59 Y CB 0.041 38.494 38.460 -0.012 0.000 1.097 59 Y HN -0.096 nan 8.280 nan 0.000 0.523 60 N N 1.058 119.822 118.700 0.106 0.000 2.741 60 N HA -0.237 4.503 4.740 -0.001 0.000 0.250 60 N C -0.595 174.924 175.510 0.014 0.000 1.115 60 N CA 0.007 53.101 53.050 0.074 0.000 0.724 60 N CB -0.966 37.597 38.487 0.125 0.000 1.090 60 N HN 0.323 nan 8.380 nan 0.000 0.558 61 I N 1.902 122.394 120.570 -0.131 0.000 2.452 61 I HA 0.000 4.170 4.170 -0.001 0.000 0.287 61 I C 0.989 177.023 176.117 -0.138 0.000 1.079 61 I CA 0.429 61.531 61.300 -0.330 0.000 1.387 61 I CB 0.841 38.538 38.000 -0.505 0.000 1.404 61 I HN 0.136 nan 8.210 nan 0.000 0.522 62 Q N 5.567 125.322 119.800 -0.075 0.000 2.712 62 Q HA 0.399 4.739 4.340 -0.001 0.000 0.267 62 Q C -0.593 175.390 176.000 -0.027 0.000 1.062 62 Q CA -1.272 54.513 55.803 -0.031 0.000 0.888 62 Q CB 1.222 29.967 28.738 0.011 0.000 1.374 62 Q HN 0.482 nan 8.270 nan 0.000 0.498 63 K N 0.534 120.924 120.400 -0.016 0.000 2.436 63 K HA -0.040 4.280 4.320 -0.001 0.000 0.275 63 K C -0.152 176.469 176.600 0.036 0.000 0.999 63 K CA 0.172 56.448 56.287 -0.018 0.000 0.980 63 K CB 0.621 33.114 32.500 -0.012 0.000 0.919 63 K HN 0.633 nan 8.250 nan 0.000 0.484 64 E N -0.193 120.039 120.200 0.053 0.000 4.028 64 E HA -0.181 4.168 4.350 -0.001 0.000 0.343 64 E C -0.718 176.050 176.600 0.280 0.000 0.700 64 E CA 1.016 57.567 56.400 0.253 0.000 1.288 64 E CB -1.274 28.557 29.700 0.218 0.000 1.677 64 E HN 0.803 nan 8.360 nan 0.000 0.424 65 S N 0.148 115.939 115.700 0.151 0.000 2.589 65 S HA 0.262 4.732 4.470 -0.001 0.000 0.265 65 S C 0.294 175.023 174.600 0.215 0.000 1.342 65 S CA 0.251 58.550 58.200 0.165 0.000 1.005 65 S CB 1.355 64.577 63.200 0.037 0.000 0.909 65 S HN 0.138 nan 8.310 nan 0.000 0.555 66 T N 2.589 117.281 114.554 0.229 0.000 2.809 66 T HA 0.483 4.833 4.350 -0.001 0.000 0.284 66 T C -0.523 174.238 174.700 0.102 0.000 0.992 66 T CA -0.431 61.751 62.100 0.138 0.000 0.957 66 T CB 0.244 69.130 68.868 0.029 0.000 0.942 66 T HN 0.315 nan 8.240 nan 0.000 0.439 67 L N 3.530 124.758 121.223 0.007 0.000 2.334 67 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 67 L C 0.203 176.986 176.870 -0.144 0.000 1.036 67 L CA -1.149 53.703 54.840 0.021 0.000 0.807 67 L CB 1.123 43.182 42.059 0.000 0.000 1.231 67 L HN 0.511 nan 8.230 nan 0.000 0.438 68 H N 2.355 121.479 119.070 0.091 0.000 2.472 68 H HA 0.438 4.994 4.556 -0.001 0.000 0.338 68 H C -0.989 174.361 175.328 0.037 0.000 1.133 68 H CA -0.668 55.413 56.048 0.055 0.000 1.216 68 H CB 2.808 32.592 29.762 0.036 0.000 1.497 68 H HN 0.237 nan 8.280 nan 0.000 0.500 69 L N 3.578 124.889 121.223 0.147 0.000 2.325 69 L HA 0.405 4.744 4.340 -0.001 0.000 0.281 69 L C -1.168 175.747 176.870 0.075 0.000 1.004 69 L CA -0.471 54.420 54.840 0.086 0.000 0.823 69 L CB 1.196 43.289 42.059 0.056 0.000 1.236 69 L HN 0.286 nan 8.230 nan 0.000 0.415 70 V N 5.550 125.496 119.914 0.054 0.000 2.815 70 V HA 0.528 4.648 4.120 -0.001 0.000 0.314 70 V C -0.064 176.046 176.094 0.026 0.000 1.064 70 V CA -0.733 61.588 62.300 0.035 0.000 0.952 70 V CB 2.117 33.955 31.823 0.025 0.000 1.020 70 V HN 0.649 nan 8.190 nan 0.000 0.439 71 L N 3.545 124.780 121.223 0.020 0.000 2.334 71 L HA 0.703 5.042 4.340 -0.001 0.000 0.272 71 L C 0.029 176.907 176.870 0.012 0.000 1.020 71 L CA -0.678 54.172 54.840 0.016 0.000 0.812 71 L CB 1.468 43.536 42.059 0.015 0.000 1.264 71 L HN 0.480 nan 8.230 nan 0.000 0.439 72 R N 2.628 123.135 120.500 0.012 0.000 2.625 72 R HA 0.268 4.608 4.340 -0.001 0.000 0.286 72 R C -1.419 174.887 176.300 0.009 0.000 1.406 72 R CA -0.764 55.342 56.100 0.010 0.000 1.052 72 R CB 1.042 31.348 30.300 0.010 0.000 1.203 72 R HN 0.421 nan 8.270 nan 0.000 0.502 73 L N 5.222 126.449 121.223 0.007 0.000 2.436 73 L HA 0.129 4.469 4.340 -0.001 0.000 0.244 73 L C 2.041 178.915 176.870 0.006 0.000 1.396 73 L CA 0.237 55.081 54.840 0.007 0.000 1.217 73 L CB -0.420 41.642 42.059 0.006 0.000 1.420 73 L HN 0.368 nan 8.230 nan 0.000 0.434 74 R N 1.764 122.268 120.500 0.007 0.000 2.190 74 R HA -0.198 4.141 4.340 -0.001 0.000 0.255 74 R C 1.126 177.429 176.300 0.006 0.000 1.143 74 R CA 1.169 57.273 56.100 0.007 0.000 0.965 74 R CB -0.551 29.754 30.300 0.008 0.000 0.889 74 R HN 0.798 nan 8.270 nan 0.000 0.448 75 G N 0.000 108.803 108.800 0.005 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 75 G CA 0.000 45.103 45.100 0.005 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925