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 3gmr_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.135 176.117 0.030 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 2 Q N 2.297 122.153 119.800 0.093 0.000 2.293 2 Q HA 0.426 4.765 4.340 -0.003 0.000 0.251 2 Q C -1.421 174.693 176.000 0.189 0.000 0.930 2 Q CA -0.367 55.548 55.803 0.186 0.000 0.893 2 Q CB 1.321 30.164 28.738 0.175 0.000 1.215 2 Q HN 0.276 nan 8.270 nan 0.000 0.425 3 K N 1.404 121.971 120.400 0.277 0.000 2.443 3 K HA 0.363 4.681 4.320 -0.003 0.000 0.252 3 K C -0.958 175.779 176.600 0.229 0.000 0.933 3 K CA -0.574 55.842 56.287 0.214 0.000 0.792 3 K CB 1.974 34.584 32.500 0.184 0.000 1.185 3 K HN 0.414 nan 8.250 nan 0.000 0.425 4 T N 4.452 119.102 114.554 0.160 0.000 2.884 4 T HA 0.177 4.525 4.350 -0.003 0.000 0.298 4 T C -2.233 172.510 174.700 0.072 0.000 0.998 4 T CA -1.207 60.963 62.100 0.118 0.000 1.124 4 T CB 0.370 69.297 68.868 0.099 0.000 0.931 4 T HN 0.325 nan 8.240 nan 0.000 0.531 5 P HA 0.169 nan 4.420 nan 0.000 0.275 5 P C -0.687 176.632 177.300 0.031 0.000 1.227 5 P CA -0.536 62.572 63.100 0.014 0.000 0.781 5 P CB 0.645 32.222 31.700 -0.206 0.000 0.906 6 Q N 2.128 121.963 119.800 0.058 0.000 2.274 6 Q HA 0.575 4.913 4.340 -0.003 0.000 0.260 6 Q C -0.193 175.827 176.000 0.033 0.000 0.974 6 Q CA -0.539 55.289 55.803 0.042 0.000 0.876 6 Q CB 1.917 30.682 28.738 0.044 0.000 1.297 6 Q HN 0.468 nan 8.270 nan 0.000 0.446 7 I N 1.851 122.451 120.570 0.049 0.000 2.447 7 I HA 0.283 4.452 4.170 -0.003 0.000 0.287 7 I C -0.453 175.738 176.117 0.123 0.000 1.023 7 I CA -0.494 60.847 61.300 0.067 0.000 1.083 7 I CB 1.818 39.843 38.000 0.041 0.000 1.245 7 I HN 0.314 nan 8.210 nan 0.000 0.434 8 Q N 5.140 125.062 119.800 0.203 0.000 2.353 8 Q HA 0.701 5.040 4.340 -0.003 0.000 0.268 8 Q C -1.343 174.893 176.000 0.394 0.000 1.045 8 Q CA -0.842 55.133 55.803 0.287 0.000 0.811 8 Q CB 3.586 32.503 28.738 0.299 0.000 1.305 8 Q HN 0.383 nan 8.270 nan 0.000 0.447 9 V N 3.374 123.513 119.914 0.374 0.000 2.531 9 V HA 0.609 4.728 4.120 -0.003 0.000 0.301 9 V C -1.294 175.059 176.094 0.432 0.000 1.034 9 V CA -0.759 61.701 62.300 0.267 0.000 0.865 9 V CB 0.728 32.678 31.823 0.212 0.000 0.995 9 V HN 0.730 nan 8.190 nan 0.000 0.424 10 Y N 1.472 121.819 120.300 0.079 0.000 2.624 10 Y HA 0.787 5.335 4.550 -0.003 0.000 0.334 10 Y C -0.216 175.655 175.900 -0.048 0.000 1.155 10 Y CA -1.406 56.771 58.100 0.127 0.000 1.046 10 Y CB 1.139 39.654 38.460 0.093 0.000 1.316 10 Y HN 0.564 nan 8.280 nan 0.000 0.457 11 S N 0.834 116.626 115.700 0.153 0.000 2.578 11 S HA 0.461 4.929 4.470 -0.003 0.000 0.283 11 S C 0.723 175.341 174.600 0.028 0.000 1.195 11 S CA -0.611 57.586 58.200 -0.006 0.000 1.050 11 S CB 2.076 65.408 63.200 0.220 0.000 1.012 11 S HN 0.948 nan 8.310 nan 0.000 0.511 12 R N 1.049 121.489 120.500 -0.100 0.000 2.090 12 R HA 0.081 4.419 4.340 -0.003 0.000 0.228 12 R C 0.267 176.353 176.300 -0.357 0.000 1.110 12 R CA 1.415 57.362 56.100 -0.256 0.000 0.973 12 R CB -0.290 29.757 30.300 -0.422 0.000 0.869 12 R HN 0.828 nan 8.270 nan 0.000 0.440 13 H N -0.839 118.274 119.070 0.072 0.000 2.771 13 H HA 0.401 4.954 4.556 -0.004 0.000 0.367 13 H C -2.346 173.040 175.328 0.097 0.000 1.172 13 H CA -2.782 53.303 56.048 0.062 0.000 1.186 13 H CB 1.254 31.034 29.762 0.030 0.000 1.790 13 H HN -0.052 nan 8.280 nan 0.000 0.556 14 P HA 0.045 nan 4.420 nan 0.000 0.265 14 P C -2.401 175.002 177.300 0.172 0.000 1.193 14 P CA -0.912 62.293 63.100 0.174 0.000 0.765 14 P CB -0.310 31.463 31.700 0.121 0.000 0.823 15 P HA 0.232 nan 4.420 nan 0.000 0.281 15 P C -0.691 176.682 177.300 0.121 0.000 1.252 15 P CA 0.108 63.334 63.100 0.210 0.000 0.778 15 P CB 0.894 32.860 31.700 0.443 0.000 0.895 16 E N 2.695 122.924 120.200 0.049 0.000 2.260 16 E HA 0.212 4.560 4.350 -0.003 0.000 0.266 16 E C -0.712 175.889 176.600 0.001 0.000 0.887 16 E CA -0.768 55.649 56.400 0.028 0.000 0.777 16 E CB 0.777 30.482 29.700 0.008 0.000 1.205 16 E HN 0.229 nan 8.360 nan 0.000 0.414 17 N N 2.422 121.138 118.700 0.027 0.000 2.412 17 N HA 0.129 4.867 4.740 -0.003 0.000 0.258 17 N C 0.903 176.409 175.510 -0.006 0.000 1.236 17 N CA 1.702 54.767 53.050 0.024 0.000 0.882 17 N CB 1.146 39.660 38.487 0.046 0.000 1.066 17 N HN 0.903 nan 8.380 nan 0.000 0.465 18 G N 1.174 109.960 108.800 -0.024 0.000 2.217 18 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.246 18 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.246 18 G C 0.212 175.076 174.900 -0.060 0.000 0.990 18 G CA 0.496 45.578 45.100 -0.030 0.000 0.627 18 G HN 0.674 nan 8.290 nan 0.000 0.522 19 K N 1.579 121.926 120.400 -0.089 0.000 2.265 19 K HA 0.595 4.914 4.320 -0.003 0.000 0.267 19 K C -2.547 173.952 176.600 -0.168 0.000 0.994 19 K CA -2.237 53.988 56.287 -0.103 0.000 0.860 19 K CB 1.774 34.225 32.500 -0.082 0.000 1.099 19 K HN -0.013 nan 8.250 nan 0.000 0.448 20 P HA 0.057 nan 4.420 nan 0.000 0.267 20 P C -1.018 176.195 177.300 -0.146 0.000 1.200 20 P CA -0.102 62.905 63.100 -0.154 0.000 0.772 20 P CB 0.612 32.267 31.700 -0.076 0.000 0.855 21 N N 1.548 120.153 118.700 -0.159 0.000 3.439 21 N HA 0.484 5.222 4.740 -0.003 0.000 0.313 21 N C -1.689 173.938 175.510 0.195 0.000 1.598 21 N CA -0.517 52.538 53.050 0.008 0.000 0.830 21 N CB 1.111 39.481 38.487 -0.194 0.000 1.849 21 N HN 0.120 nan 8.380 nan 0.000 0.598 22 I N 1.569 122.309 120.570 0.283 0.000 2.533 22 I HA 0.362 4.530 4.170 -0.003 0.000 0.290 22 I C -0.959 175.094 176.117 -0.108 0.000 1.056 22 I CA -0.813 60.573 61.300 0.142 0.000 1.057 22 I CB 2.288 40.297 38.000 0.017 0.000 1.240 22 I HN 0.321 nan 8.210 nan 0.000 0.423 23 L N 7.256 128.158 121.223 -0.535 0.000 2.296 23 L HA 0.533 4.871 4.340 -0.003 0.000 0.286 23 L C -0.650 175.858 176.870 -0.603 0.000 1.023 23 L CA -0.074 54.161 54.840 -1.009 0.000 0.812 23 L CB 0.905 41.919 42.059 -1.742 0.000 1.223 23 L HN 0.467 nan 8.230 nan 0.000 0.421 24 N N 3.315 121.613 118.700 -0.670 0.000 2.405 24 N HA 0.415 5.153 4.740 -0.003 0.000 0.299 24 N C -1.295 173.896 175.510 -0.531 0.000 1.075 24 N CA -0.315 52.356 53.050 -0.632 0.000 0.884 24 N CB 1.875 39.682 38.487 -1.133 0.000 1.194 24 N HN 0.620 nan 8.380 nan 0.000 0.491 25 c N 3.603 122.060 118.600 -0.237 0.000 2.356 25 c HA 0.418 4.987 4.570 -0.003 0.000 0.324 25 c C -1.157 173.025 174.090 0.154 0.000 1.167 25 c CA -0.746 55.558 56.329 -0.042 0.000 1.420 25 c CB -1.265 41.214 42.510 -0.052 0.000 2.036 25 c HN 0.651 nan 8.230 nan 0.000 0.435 26 Y N 5.613 125.989 120.300 0.127 0.000 2.335 26 Y HA 0.677 5.227 4.550 -0.001 0.000 0.339 26 Y C -0.591 175.419 175.900 0.185 0.000 0.987 26 Y CA -0.638 57.582 58.100 0.200 0.000 1.140 26 Y CB 1.336 39.991 38.460 0.325 0.000 1.173 26 Y HN 0.527 nan 8.280 nan 0.000 0.486 27 V N 6.589 126.494 119.914 -0.014 0.000 2.409 27 V HA 0.595 4.714 4.120 -0.003 0.000 0.291 27 V C -0.204 175.921 176.094 0.051 0.000 1.020 27 V CA -0.364 61.935 62.300 -0.002 0.000 0.848 27 V CB 1.542 33.363 31.823 -0.003 0.000 0.990 27 V HN 0.895 nan 8.190 nan 0.000 0.430 28 T N 1.073 115.656 114.554 0.048 0.000 2.865 28 T HA 0.580 4.929 4.350 -0.003 0.000 0.294 28 T C -0.351 174.456 174.700 0.179 0.000 1.119 28 T CA -0.575 61.547 62.100 0.037 0.000 1.007 28 T CB 2.052 70.786 68.868 -0.224 0.000 1.225 28 T HN 0.406 nan 8.240 nan 0.000 0.515 29 Q N -0.470 119.369 119.800 0.065 0.000 2.506 29 Q HA -0.127 4.212 4.340 -0.003 0.000 0.268 29 Q C -0.639 175.445 176.000 0.140 0.000 1.002 29 Q CA 0.745 56.590 55.803 0.070 0.000 1.052 29 Q CB -2.377 26.403 28.738 0.070 0.000 1.383 29 Q HN 0.822 nan 8.270 nan 0.000 0.537 30 F N -1.549 118.442 119.950 0.069 0.000 2.523 30 F HA 0.848 5.373 4.527 -0.003 0.000 0.329 30 F C -0.079 175.887 175.800 0.276 0.000 1.061 30 F CA -1.290 56.709 58.000 -0.002 0.000 0.967 30 F CB 1.500 40.267 39.000 -0.388 0.000 1.218 30 F HN 0.059 nan 8.300 nan 0.000 0.480 31 H N 0.890 120.201 119.070 0.401 0.000 3.123 31 H HA 0.399 4.953 4.556 -0.003 0.000 0.346 31 H C -3.040 172.588 175.328 0.499 0.000 1.138 31 H CA -1.531 54.788 56.048 0.452 0.000 1.273 31 H CB 2.896 32.832 29.762 0.291 0.000 1.926 31 H HN 0.526 nan 8.280 nan 0.000 0.524 32 P HA 0.170 nan 4.420 nan 0.000 0.289 32 P C -2.364 174.951 177.300 0.026 0.000 1.299 32 P CA -1.352 61.750 63.100 0.005 0.000 0.766 32 P CB 1.031 32.748 31.700 0.029 0.000 1.226 33 P HA -0.073 nan 4.420 nan 0.000 0.231 33 P C 0.742 178.022 177.300 -0.033 0.000 1.168 33 P CA 1.028 63.730 63.100 -0.662 0.000 0.779 33 P CB -0.262 30.518 31.700 -1.533 0.000 0.844 34 H N 1.053 120.077 119.070 -0.077 0.000 2.964 34 H HA 0.300 4.855 4.556 -0.002 0.000 0.328 34 H C -0.469 174.870 175.328 0.019 0.000 1.030 34 H CA 0.570 56.591 56.048 -0.045 0.000 1.445 34 H CB 0.207 29.918 29.762 -0.085 0.000 1.449 34 H HN 0.018 nan 8.280 nan 0.000 0.581 35 I N 3.685 123.843 120.570 -0.687 0.000 2.882 35 I HA 0.151 4.320 4.170 -0.003 0.000 0.298 35 I C -1.616 174.236 176.117 -0.442 0.000 1.462 35 I CA -0.558 60.489 61.300 -0.421 0.000 1.000 35 I CB 2.316 40.038 38.000 -0.463 0.000 1.340 35 I HN 0.665 nan 8.210 nan 0.000 0.462 36 E N 6.861 126.897 120.200 -0.275 0.000 2.218 36 E HA 0.539 4.887 4.350 -0.003 0.000 0.263 36 E C -1.771 174.739 176.600 -0.151 0.000 0.879 36 E CA -0.591 55.694 56.400 -0.190 0.000 0.762 36 E CB 1.669 31.297 29.700 -0.119 0.000 1.166 36 E HN 0.488 nan 8.360 nan 0.000 0.415 37 I N 3.721 124.211 120.570 -0.133 0.000 2.406 37 I HA 0.281 4.449 4.170 -0.003 0.000 0.290 37 I C -0.258 175.808 176.117 -0.084 0.000 0.999 37 I CA -0.565 60.668 61.300 -0.111 0.000 1.124 37 I CB 1.864 39.802 38.000 -0.104 0.000 1.289 37 I HN 0.404 nan 8.210 nan 0.000 0.441 38 Q N 6.250 126.004 119.800 -0.076 0.000 2.375 38 Q HA 0.641 4.979 4.340 -0.003 0.000 0.271 38 Q C -1.171 174.787 176.000 -0.070 0.000 1.074 38 Q CA -0.849 54.914 55.803 -0.066 0.000 0.808 38 Q CB 3.385 32.089 28.738 -0.057 0.000 1.327 38 Q HN 0.547 nan 8.270 nan 0.000 0.441 39 M N 2.767 122.328 119.600 -0.065 0.000 2.472 39 M HA 0.567 5.045 4.480 -0.003 0.000 0.331 39 M C -0.965 175.314 176.300 -0.035 0.000 1.170 39 M CA -0.547 54.715 55.300 -0.063 0.000 1.009 39 M CB 1.254 33.804 32.600 -0.082 0.000 1.672 39 M HN 0.357 nan 8.290 nan 0.000 0.453 40 L N 1.882 123.091 121.223 -0.024 0.000 2.388 40 L HA 0.642 4.981 4.340 -0.003 0.000 0.264 40 L C -0.645 176.224 176.870 -0.001 0.000 0.998 40 L CA -0.873 53.952 54.840 -0.025 0.000 0.817 40 L CB 2.245 44.261 42.059 -0.071 0.000 1.338 40 L HN 0.628 nan 8.230 nan 0.000 0.414 41 K N 2.570 122.942 120.400 -0.046 0.000 2.502 41 K HA 0.314 4.632 4.320 -0.003 0.000 0.254 41 K C -0.503 176.000 176.600 -0.163 0.000 0.947 41 K CA -0.470 55.694 56.287 -0.206 0.000 0.834 41 K CB 0.856 33.304 32.500 -0.086 0.000 1.112 41 K HN 0.701 nan 8.250 nan 0.000 0.427 42 N N 3.088 121.679 118.700 -0.182 0.000 2.721 42 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 42 N C 0.566 176.066 175.510 -0.017 0.000 1.072 42 N CA 1.557 54.568 53.050 -0.065 0.000 0.710 42 N CB -1.362 37.087 38.487 -0.064 0.000 0.993 42 N HN 1.116 nan 8.380 nan 0.000 0.547 43 G N -1.519 107.276 108.800 -0.008 0.000 2.179 43 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.260 43 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.260 43 G C 0.023 174.917 174.900 -0.010 0.000 0.977 43 G CA 0.903 46.007 45.100 0.006 0.000 0.641 43 G HN 0.536 nan 8.290 nan 0.000 0.533 44 K N 0.507 120.896 120.400 -0.019 0.000 2.138 44 K HA 0.447 4.765 4.320 -0.003 0.000 0.263 44 K C 0.421 177.013 176.600 -0.014 0.000 0.965 44 K CA -0.784 55.495 56.287 -0.013 0.000 0.868 44 K CB 1.491 33.986 32.500 -0.009 0.000 1.083 44 K HN 0.144 nan 8.250 nan 0.000 0.443 45 K N 3.697 124.089 120.400 -0.014 0.000 2.472 45 K HA 0.024 4.342 4.320 -0.003 0.000 0.280 45 K C -0.459 176.136 176.600 -0.007 0.000 1.028 45 K CA 0.039 56.316 56.287 -0.017 0.000 1.045 45 K CB 0.255 32.743 32.500 -0.019 0.000 0.902 45 K HN 0.501 nan 8.250 nan 0.000 0.478 46 I N 8.536 129.104 120.570 -0.004 0.000 2.396 46 I HA 0.049 4.217 4.170 -0.003 0.000 0.289 46 I C -1.144 174.966 176.117 -0.011 0.000 1.056 46 I CA -1.765 59.539 61.300 0.008 0.000 1.365 46 I CB 1.193 39.206 38.000 0.022 0.000 1.407 46 I HN 0.659 nan 8.210 nan 0.000 0.509 47 P HA -0.080 nan 4.420 nan 0.000 0.220 47 P C 0.518 177.800 177.300 -0.030 0.000 1.152 47 P CA 1.156 64.245 63.100 -0.017 0.000 0.812 47 P CB 0.188 31.883 31.700 -0.009 0.000 0.792 48 K N 0.039 120.419 120.400 -0.033 0.000 2.811 48 K HA 0.235 4.553 4.320 -0.003 0.000 0.217 48 K C -0.345 176.200 176.600 -0.091 0.000 1.115 48 K CA -0.351 55.906 56.287 -0.050 0.000 1.179 48 K CB 0.275 32.752 32.500 -0.038 0.000 0.994 48 K HN -0.092 nan 8.250 nan 0.000 0.464 49 V N 2.489 122.342 119.914 -0.102 0.000 2.557 49 V HA -0.064 4.054 4.120 -0.003 0.000 0.301 49 V C 0.670 176.650 176.094 -0.191 0.000 1.026 49 V CA 0.419 62.626 62.300 -0.156 0.000 1.137 49 V CB 0.261 32.014 31.823 -0.117 0.000 0.917 49 V HN 0.298 nan 8.190 nan 0.000 0.484 50 E N 5.262 125.257 120.200 -0.341 0.000 2.231 50 E HA 0.523 4.872 4.350 -0.003 0.000 0.277 50 E C -0.560 175.915 176.600 -0.208 0.000 0.999 50 E CA -0.466 55.747 56.400 -0.311 0.000 0.827 50 E CB 1.818 31.243 29.700 -0.457 0.000 1.101 50 E HN 0.507 nan 8.360 nan 0.000 0.393 51 M N 1.081 120.643 119.600 -0.062 0.000 2.465 51 M HA 0.250 4.728 4.480 -0.003 0.000 0.316 51 M C 0.408 176.753 176.300 0.076 0.000 1.121 51 M CA -0.910 54.404 55.300 0.023 0.000 0.934 51 M CB 1.641 34.249 32.600 0.014 0.000 1.692 51 M HN 0.416 nan 8.290 nan 0.000 0.444 52 S N 0.729 116.507 115.700 0.130 0.000 2.596 52 S HA 0.182 4.651 4.470 -0.003 0.000 0.260 52 S C -0.191 174.472 174.600 0.106 0.000 1.336 52 S CA -0.487 57.793 58.200 0.133 0.000 0.993 52 S CB 0.451 63.760 63.200 0.182 0.000 0.923 52 S HN 0.606 nan 8.310 nan 0.000 0.567 53 D N 1.029 121.483 120.400 0.090 0.000 2.424 53 D HA 0.105 4.743 4.640 -0.003 0.000 0.244 53 D C 0.187 176.529 176.300 0.069 0.000 1.134 53 D CA 0.233 54.273 54.000 0.066 0.000 0.881 53 D CB 0.395 41.225 40.800 0.050 0.000 1.191 53 D HN 0.622 nan 8.370 nan 0.000 0.445 54 M N 1.716 121.350 119.600 0.058 0.000 2.245 54 M HA 0.058 4.536 4.480 -0.003 0.000 0.344 54 M C 0.294 176.569 176.300 -0.041 0.000 1.170 54 M CA 0.712 56.037 55.300 0.042 0.000 1.135 54 M CB 0.522 33.169 32.600 0.078 0.000 1.574 54 M HN 0.290 nan 8.290 nan 0.000 0.452 55 S N 2.881 118.390 115.700 -0.318 0.000 2.998 55 S HA 0.899 5.368 4.470 -0.003 0.000 0.323 55 S C -1.520 172.760 174.600 -0.534 0.000 1.141 55 S CA -0.796 57.142 58.200 -0.437 0.000 0.873 55 S CB 1.102 63.993 63.200 -0.515 0.000 1.315 55 S HN 0.642 nan 8.310 nan 0.000 0.637 56 F N -0.637 118.989 119.950 -0.540 0.000 2.662 56 F HA 0.835 5.361 4.527 -0.002 0.000 0.312 56 F C -0.226 175.508 175.800 -0.110 0.000 1.113 56 F CA -0.915 56.798 58.000 -0.478 0.000 0.951 56 F CB 0.965 39.546 39.000 -0.699 0.000 1.344 56 F HN 0.359 nan 8.300 nan 0.000 0.462 57 S N 0.495 116.325 115.700 0.218 0.000 2.713 57 S HA 0.304 4.773 4.470 -0.003 0.000 0.277 57 S C 0.970 175.537 174.600 -0.056 0.000 1.168 57 S CA -0.870 57.405 58.200 0.125 0.000 0.994 57 S CB 1.307 64.575 63.200 0.114 0.000 1.054 57 S HN 0.676 nan 8.310 nan 0.000 0.555 58 K N 1.042 121.362 120.400 -0.135 0.000 2.152 58 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 58 K C 1.016 177.374 176.600 -0.404 0.000 1.048 58 K CA 1.636 57.755 56.287 -0.281 0.000 0.933 58 K CB -0.325 32.066 32.500 -0.181 0.000 0.721 58 K HN 0.642 nan 8.250 nan 0.000 0.447 59 D N -1.661 118.622 120.400 -0.194 0.000 2.336 59 D HA -0.139 4.499 4.640 -0.003 0.000 0.229 59 D C -0.039 176.290 176.300 0.047 0.000 1.061 59 D CA 0.045 53.998 54.000 -0.079 0.000 0.875 59 D CB -0.387 40.419 40.800 0.010 0.000 0.904 59 D HN 0.356 nan 8.370 nan 0.000 0.525 60 W N -0.059 121.210 121.300 -0.051 0.000 1.440 60 W HA -0.275 4.384 4.660 -0.001 0.000 0.242 60 W C 0.331 176.613 176.519 -0.395 0.000 0.991 60 W CA 0.534 57.733 57.345 -0.244 0.000 0.407 60 W CB -2.442 26.846 29.460 -0.287 0.000 1.999 60 W HN 0.187 nan 8.180 nan 0.000 1.219 61 S N 0.585 116.251 115.700 -0.056 0.000 2.601 61 S HA 0.652 5.120 4.470 -0.003 0.000 0.271 61 S C -0.219 174.191 174.600 -0.317 0.000 1.305 61 S CA -0.689 57.440 58.200 -0.118 0.000 1.022 61 S CB 1.003 64.201 63.200 -0.004 0.000 0.940 61 S HN 0.063 nan 8.310 nan 0.000 0.525 62 F N 1.539 121.261 119.950 -0.380 0.000 2.370 62 F HA 0.566 5.091 4.527 -0.003 0.000 0.324 62 F C 0.246 175.635 175.800 -0.684 0.000 1.116 62 F CA -0.424 57.193 58.000 -0.639 0.000 1.123 62 F CB 0.816 39.180 39.000 -1.059 0.000 1.238 62 F HN 0.768 nan 8.300 nan 0.000 0.536 63 Y N 0.241 120.477 120.300 -0.107 0.000 2.625 63 Y HA 0.824 5.372 4.550 -0.002 0.000 0.338 63 Y C -1.561 174.472 175.900 0.221 0.000 1.123 63 Y CA -1.942 56.169 58.100 0.020 0.000 1.046 63 Y CB 1.410 39.831 38.460 -0.064 0.000 1.299 63 Y HN 0.594 nan 8.280 nan 0.000 0.464 64 I N 2.188 123.056 120.570 0.497 0.000 2.842 64 I HA 0.470 4.639 4.170 -0.003 0.000 0.297 64 I C -2.225 174.159 176.117 0.446 0.000 1.380 64 I CA -1.120 60.434 61.300 0.423 0.000 1.018 64 I CB 2.295 40.472 38.000 0.295 0.000 1.311 64 I HN 0.798 nan 8.210 nan 0.000 0.439 65 L N 6.895 128.365 121.223 0.412 0.000 2.313 65 L HA 0.881 5.220 4.340 -0.003 0.000 0.283 65 L C -0.594 176.401 176.870 0.209 0.000 1.013 65 L CA 0.042 55.100 54.840 0.363 0.000 0.816 65 L CB 1.353 43.582 42.059 0.283 0.000 1.236 65 L HN 0.631 nan 8.230 nan 0.000 0.419 66 A N 4.486 127.388 122.820 0.136 0.000 2.337 66 A HA 0.867 5.185 4.320 -0.003 0.000 0.331 66 A C -1.104 176.506 177.584 0.043 0.000 1.137 66 A CA -0.384 51.682 52.037 0.048 0.000 0.807 66 A CB 0.792 19.784 19.000 -0.013 0.000 1.250 66 A HN 0.970 nan 8.150 nan 0.000 0.468 67 H N -0.857 118.153 119.070 -0.100 0.000 3.017 67 H HA 0.811 5.366 4.556 -0.002 0.000 0.346 67 H C -1.693 173.553 175.328 -0.137 0.000 1.286 67 H CA -0.142 55.808 56.048 -0.163 0.000 1.120 67 H CB 1.477 31.143 29.762 -0.161 0.000 1.860 67 H HN 0.751 nan 8.280 nan 0.000 0.542 68 T N 0.341 114.834 114.554 -0.101 0.000 2.889 68 T HA 0.226 4.575 4.350 -0.003 0.000 0.315 68 T C -1.230 173.459 174.700 -0.018 0.000 1.291 68 T CA -0.695 61.336 62.100 -0.114 0.000 1.028 68 T CB 1.646 70.435 68.868 -0.131 0.000 1.235 68 T HN 0.673 nan 8.240 nan 0.000 0.491 69 E N 2.260 122.482 120.200 0.037 0.000 2.398 69 E HA 0.477 4.826 4.350 -0.003 0.000 0.263 69 E C -0.647 176.045 176.600 0.154 0.000 1.046 69 E CA -0.109 56.349 56.400 0.096 0.000 0.908 69 E CB 0.456 30.194 29.700 0.062 0.000 0.963 69 E HN 0.456 nan 8.360 nan 0.000 0.431 70 F N -1.720 118.123 119.950 -0.178 0.000 2.693 70 F HA 0.423 4.948 4.527 -0.004 0.000 0.309 70 F C -1.379 174.303 175.800 -0.197 0.000 1.129 70 F CA -1.254 56.598 58.000 -0.246 0.000 0.948 70 F CB 1.175 39.820 39.000 -0.593 0.000 1.315 70 F HN 0.092 nan 8.300 nan 0.000 0.447 71 T N 4.152 118.477 114.554 -0.380 0.000 2.864 71 T HA 0.489 4.838 4.350 -0.003 0.000 0.310 71 T C -2.867 171.625 174.700 -0.347 0.000 1.040 71 T CA -1.161 60.681 62.100 -0.431 0.000 0.977 71 T CB 1.217 69.995 68.868 -0.150 0.000 0.976 71 T HN 0.410 nan 8.240 nan 0.000 0.459 72 P HA 0.308 nan 4.420 nan 0.000 0.271 72 P C -0.052 177.307 177.300 0.098 0.000 1.218 72 P CA -0.170 62.892 63.100 -0.064 0.000 0.780 72 P CB 0.660 32.372 31.700 0.020 0.000 0.901 73 T N -2.587 112.110 114.554 0.238 0.000 2.804 73 T HA 0.320 4.669 4.350 -0.003 0.000 0.290 73 T C 0.922 175.721 174.700 0.165 0.000 1.099 73 T CA -0.679 61.512 62.100 0.152 0.000 1.011 73 T CB 1.241 70.183 68.868 0.124 0.000 1.291 73 T HN 0.266 nan 8.240 nan 0.000 0.523 74 E N 0.231 120.494 120.200 0.105 0.000 2.204 74 E HA -0.048 4.300 4.350 -0.003 0.000 0.194 74 E C 1.559 178.211 176.600 0.086 0.000 0.989 74 E CA 1.599 58.050 56.400 0.085 0.000 0.824 74 E CB -0.082 29.650 29.700 0.053 0.000 0.756 74 E HN 0.843 nan 8.360 nan 0.000 0.477 75 T N -2.089 112.518 114.554 0.088 0.000 3.010 75 T HA 0.075 4.424 4.350 -0.003 0.000 0.257 75 T C 0.331 175.075 174.700 0.074 0.000 1.020 75 T CA -0.469 61.672 62.100 0.068 0.000 0.938 75 T CB 0.316 69.210 68.868 0.043 0.000 1.049 75 T HN -0.194 nan 8.240 nan 0.000 0.522 76 D N 3.692 124.159 120.400 0.112 0.000 2.304 76 D HA 0.359 4.997 4.640 -0.003 0.000 0.250 76 D C 0.341 176.677 176.300 0.059 0.000 1.107 76 D CA 0.268 54.289 54.000 0.034 0.000 0.885 76 D CB 1.738 42.564 40.800 0.043 0.000 1.192 76 D HN 0.486 nan 8.370 nan 0.000 0.436 77 T N -0.712 113.801 114.554 -0.068 0.000 2.918 77 T HA 0.650 4.998 4.350 -0.003 0.000 0.286 77 T C -0.664 173.943 174.700 -0.155 0.000 1.026 77 T CA -0.698 61.469 62.100 0.111 0.000 1.031 77 T CB 0.999 69.986 68.868 0.197 0.000 1.046 77 T HN 0.222 nan 8.240 nan 0.000 0.479 78 Y N -0.234 120.286 120.300 0.367 0.000 2.545 78 Y HA 0.739 5.288 4.550 -0.002 0.000 0.348 78 Y C 0.163 176.126 175.900 0.105 0.000 1.002 78 Y CA -0.917 57.297 58.100 0.190 0.000 1.039 78 Y CB 2.503 41.033 38.460 0.117 0.000 1.271 78 Y HN 1.209 nan 8.280 nan 0.000 0.467 79 A N 0.575 123.416 122.820 0.036 0.000 2.602 79 A HA 0.729 5.047 4.320 -0.003 0.000 0.290 79 A C -1.904 175.596 177.584 -0.141 0.000 1.114 79 A CA -0.748 51.154 52.037 -0.225 0.000 0.683 79 A CB 1.276 19.830 19.000 -0.743 0.000 1.281 79 A HN 0.846 nan 8.150 nan 0.000 0.416 80 c N 0.574 119.088 118.600 -0.143 0.000 2.441 80 c HA 0.895 5.463 4.570 -0.003 0.000 0.318 80 c C -0.231 173.795 174.090 -0.108 0.000 1.222 80 c CA -0.416 55.854 56.329 -0.099 0.000 1.474 80 c CB 0.736 43.211 42.510 -0.058 0.000 2.125 80 c HN 0.994 nan 8.230 nan 0.000 0.479 81 R N 4.346 124.789 120.500 -0.095 0.000 2.561 81 R HA 0.833 5.172 4.340 -0.003 0.000 0.297 81 R C -2.012 174.243 176.300 -0.074 0.000 0.969 81 R CA -0.387 55.664 56.100 -0.082 0.000 0.879 81 R CB 1.775 32.027 30.300 -0.080 0.000 1.178 81 R HN 0.608 nan 8.270 nan 0.000 0.445 82 V N 4.466 124.339 119.914 -0.068 0.000 2.588 82 V HA 0.430 4.548 4.120 -0.003 0.000 0.304 82 V C -0.758 175.301 176.094 -0.059 0.000 1.042 82 V CA -0.878 61.368 62.300 -0.090 0.000 0.877 82 V CB 2.017 33.765 31.823 -0.125 0.000 0.996 82 V HN 0.755 nan 8.190 nan 0.000 0.425 83 K N 4.112 124.476 120.400 -0.059 0.000 2.221 83 K HA 0.674 4.993 4.320 -0.003 0.000 0.258 83 K C -0.979 175.635 176.600 0.024 0.000 0.944 83 K CA -0.783 55.495 56.287 -0.015 0.000 0.823 83 K CB 2.125 34.615 32.500 -0.016 0.000 1.113 83 K HN 0.809 nan 8.250 nan 0.000 0.431 84 H N 0.249 119.283 119.070 -0.061 0.000 3.079 84 H HA 0.192 4.747 4.556 -0.002 0.000 0.356 84 H C -0.306 175.030 175.328 0.015 0.000 1.221 84 H CA -0.189 55.831 56.048 -0.047 0.000 1.185 84 H CB 2.212 31.912 29.762 -0.104 0.000 1.882 84 H HN 0.681 nan 8.280 nan 0.000 0.543 85 A N 2.366 124.886 122.820 -0.501 0.000 2.125 85 A HA -0.138 4.181 4.320 -0.003 0.000 0.219 85 A C 2.002 179.525 177.584 -0.102 0.000 1.156 85 A CA 1.680 53.574 52.037 -0.239 0.000 0.671 85 A CB -0.562 18.296 19.000 -0.237 0.000 0.794 85 A HN 0.653 nan 8.150 nan 0.000 0.459 86 S N -1.133 114.568 115.700 0.001 0.000 2.515 86 S HA 0.206 4.675 4.470 -0.003 0.000 0.231 86 S C 0.595 175.272 174.600 0.128 0.000 0.987 86 S CA 0.347 58.650 58.200 0.173 0.000 0.936 86 S CB -0.386 63.047 63.200 0.390 0.000 0.766 86 S HN 0.480 nan 8.310 nan 0.000 0.528 87 M N 0.335 119.997 119.600 0.103 0.000 2.327 87 M HA 0.609 5.087 4.480 -0.003 0.000 0.298 87 M C 0.705 177.030 176.300 0.042 0.000 1.065 87 M CA -0.435 54.910 55.300 0.074 0.000 0.916 87 M CB 2.156 34.804 32.600 0.080 0.000 1.630 87 M HN 0.022 nan 8.290 nan 0.000 0.442 88 A N 1.067 123.906 122.820 0.032 0.000 2.066 88 A HA 0.059 4.377 4.320 -0.003 0.000 0.218 88 A C 0.619 178.214 177.584 0.019 0.000 1.157 88 A CA 1.245 53.294 52.037 0.020 0.000 0.670 88 A CB 0.037 19.047 19.000 0.018 0.000 0.804 88 A HN 0.757 nan 8.150 nan 0.000 0.453 89 E N 0.074 120.289 120.200 0.024 0.000 2.227 89 E HA 0.403 4.751 4.350 -0.003 0.000 0.268 89 E C -2.804 173.809 176.600 0.022 0.000 0.907 89 E CA -2.459 53.954 56.400 0.021 0.000 0.786 89 E CB 1.123 30.838 29.700 0.024 0.000 1.191 89 E HN 0.089 nan 8.360 nan 0.000 0.411 90 P HA 0.022 nan 4.420 nan 0.000 0.267 90 P C -0.467 176.840 177.300 0.011 0.000 1.200 90 P CA 0.148 63.252 63.100 0.007 0.000 0.772 90 P CB 0.749 32.448 31.700 -0.002 0.000 0.855 91 K N 1.279 121.681 120.400 0.003 0.000 2.274 91 K HA 0.437 4.756 4.320 -0.003 0.000 0.262 91 K C -0.979 175.617 176.600 -0.006 0.000 0.961 91 K CA -0.385 55.908 56.287 0.010 0.000 0.833 91 K CB 0.851 33.357 32.500 0.011 0.000 1.102 91 K HN 0.338 nan 8.250 nan 0.000 0.436 92 T N 2.752 117.311 114.554 0.008 0.000 2.812 92 T HA 0.337 4.686 4.350 -0.003 0.000 0.282 92 T C -1.003 173.700 174.700 0.005 0.000 0.990 92 T CA -0.621 61.458 62.100 -0.036 0.000 0.960 92 T CB 1.525 70.360 68.868 -0.054 0.000 0.948 92 T HN 0.269 nan 8.240 nan 0.000 0.438 93 V N 3.955 123.850 119.914 -0.032 0.000 2.409 93 V HA 0.395 4.513 4.120 -0.003 0.000 0.291 93 V C -0.973 175.121 176.094 0.000 0.000 1.020 93 V CA -0.968 61.365 62.300 0.056 0.000 0.848 93 V CB 0.916 32.786 31.823 0.079 0.000 0.990 93 V HN 0.798 nan 8.190 nan 0.000 0.430 94 Y N 2.494 122.858 120.300 0.107 0.000 2.309 94 Y HA 0.255 4.803 4.550 -0.003 0.000 0.327 94 Y C 0.135 176.164 175.900 0.215 0.000 1.172 94 Y CA -0.092 58.098 58.100 0.150 0.000 1.280 94 Y CB 0.760 39.284 38.460 0.107 0.000 1.234 94 Y HN 0.757 nan 8.280 nan 0.000 0.512 95 W N 5.181 126.605 121.300 0.207 0.000 2.308 95 W HA 0.182 4.840 4.660 -0.004 0.000 0.324 95 W C -0.755 175.888 176.519 0.207 0.000 1.387 95 W CA -0.556 56.892 57.345 0.171 0.000 1.250 95 W CB 0.302 29.849 29.460 0.144 0.000 1.257 95 W HN 0.391 nan 8.180 nan 0.000 0.554 96 D N 5.989 126.214 120.400 -0.290 0.000 2.469 96 D HA 0.122 4.760 4.640 -0.003 0.000 0.251 96 D C 1.340 177.236 176.300 -0.673 0.000 1.173 96 D CA -0.502 53.226 54.000 -0.454 0.000 0.882 96 D CB 1.053 41.757 40.800 -0.161 0.000 1.129 96 D HN 0.669 nan 8.370 nan 0.000 0.549 97 R N 2.670 122.542 120.500 -1.047 0.000 2.152 97 R HA -0.100 4.238 4.340 -0.003 0.000 0.232 97 R C 0.212 176.378 176.300 -0.223 0.000 1.117 97 R CA 1.147 56.859 56.100 -0.647 0.000 0.981 97 R CB 0.027 29.954 30.300 -0.622 0.000 0.870 97 R HN 0.177 nan 8.270 nan 0.000 0.451 98 D N 0.447 120.725 120.400 -0.204 0.000 2.269 98 D HA 0.001 4.640 4.640 -0.003 0.000 0.208 98 D C 0.913 177.177 176.300 -0.061 0.000 0.963 98 D CA 0.931 54.872 54.000 -0.098 0.000 0.864 98 D CB 0.073 40.820 40.800 -0.089 0.000 0.936 98 D HN 0.335 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.557 119.600 -0.072 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 99 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 99 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411