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 1g7p_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP 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 0.000 176.156 176.117 0.066 0.000 1.063 1 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 1 I CB 0.000 37.898 38.000 -0.169 0.000 1.214 2 Q N 3.083 122.946 119.800 0.105 0.000 2.293 2 Q HA 0.431 4.771 4.340 0.000 0.000 0.263 2 Q C -0.401 175.703 176.000 0.175 0.000 1.002 2 Q CA 0.179 56.088 55.803 0.176 0.000 0.910 2 Q CB 1.255 30.076 28.738 0.137 0.000 1.185 2 Q HN 0.289 nan 8.270 nan 0.000 0.401 3 K N 2.196 122.741 120.400 0.242 0.000 2.426 3 K HA 0.329 4.649 4.320 0.000 0.000 0.254 3 K C -0.829 175.864 176.600 0.154 0.000 0.936 3 K CA -0.511 55.882 56.287 0.176 0.000 0.801 3 K CB 1.910 34.514 32.500 0.172 0.000 1.139 3 K HN 0.386 nan 8.250 nan 0.000 0.424 4 T N 5.122 119.730 114.554 0.090 0.000 2.851 4 T HA 0.152 4.502 4.350 0.000 0.000 0.298 4 T C -2.110 172.566 174.700 -0.040 0.000 0.977 4 T CA -1.113 61.002 62.100 0.026 0.000 1.126 4 T CB 0.388 69.278 68.868 0.037 0.000 0.916 4 T HN 0.373 nan 8.240 nan 0.000 0.529 5 P HA 0.095 nan 4.420 nan 0.000 0.271 5 P C -0.769 176.468 177.300 -0.105 0.000 1.216 5 P CA -0.502 62.509 63.100 -0.149 0.000 0.776 5 P CB 0.676 32.134 31.700 -0.403 0.000 0.881 6 Q N 2.386 122.130 119.800 -0.093 0.000 2.257 6 Q HA 0.483 4.823 4.340 0.000 0.000 0.255 6 Q C -0.031 175.927 176.000 -0.069 0.000 0.920 6 Q CA -0.394 55.369 55.803 -0.067 0.000 0.927 6 Q CB 1.369 30.067 28.738 -0.067 0.000 1.229 6 Q HN 0.487 nan 8.270 nan 0.000 0.433 7 I N 2.443 122.996 120.570 -0.028 0.000 2.382 7 I HA 0.271 4.441 4.170 0.000 0.000 0.286 7 I C -0.183 175.978 176.117 0.073 0.000 1.002 7 I CA -0.474 60.824 61.300 -0.004 0.000 1.135 7 I CB 1.361 39.340 38.000 -0.035 0.000 1.288 7 I HN 0.288 nan 8.210 nan 0.000 0.448 8 Q N 5.371 125.264 119.800 0.155 0.000 2.330 8 Q HA 0.638 4.978 4.340 0.000 0.000 0.269 8 Q C -1.283 174.913 176.000 0.327 0.000 1.022 8 Q CA -0.760 55.205 55.803 0.270 0.000 0.796 8 Q CB 3.425 32.370 28.738 0.344 0.000 1.271 8 Q HN 0.404 nan 8.270 nan 0.000 0.450 9 V N 3.788 123.887 119.914 0.308 0.000 2.448 9 V HA 0.631 4.751 4.120 0.000 0.000 0.295 9 V C -1.138 175.176 176.094 0.368 0.000 1.025 9 V CA -0.718 61.687 62.300 0.176 0.000 0.859 9 V CB 0.458 32.368 31.823 0.145 0.000 0.988 9 V HN 0.734 nan 8.190 nan 0.000 0.431 10 Y N 1.576 121.913 120.300 0.061 0.000 2.641 10 Y HA 0.768 5.318 4.550 -0.000 0.000 0.333 10 Y C -0.282 175.574 175.900 -0.074 0.000 1.174 10 Y CA -1.252 56.921 58.100 0.121 0.000 1.057 10 Y CB 1.016 39.544 38.460 0.114 0.000 1.322 10 Y HN 0.556 nan 8.280 nan 0.000 0.457 11 S N 0.748 116.556 115.700 0.180 0.000 2.651 11 S HA 0.496 4.966 4.470 0.000 0.000 0.291 11 S C 0.748 175.425 174.600 0.129 0.000 1.141 11 S CA -0.557 57.667 58.200 0.039 0.000 1.027 11 S CB 2.200 65.516 63.200 0.193 0.000 1.043 11 S HN 0.970 nan 8.310 nan 0.000 0.530 12 R N 0.832 121.334 120.500 0.003 0.000 2.075 12 R HA 0.018 4.358 4.340 0.000 0.000 0.232 12 R C 0.250 176.406 176.300 -0.239 0.000 1.126 12 R CA 1.557 57.566 56.100 -0.150 0.000 0.963 12 R CB -0.432 29.683 30.300 -0.310 0.000 0.858 12 R HN 0.817 nan 8.270 nan 0.000 0.435 13 H N -0.670 118.456 119.070 0.093 0.000 2.621 13 H HA 0.385 4.941 4.556 -0.000 0.000 0.360 13 H C -2.299 173.104 175.328 0.126 0.000 1.163 13 H CA -2.820 53.276 56.048 0.081 0.000 1.194 13 H CB 1.252 31.038 29.762 0.039 0.000 1.649 13 H HN -0.010 nan 8.280 nan 0.000 0.532 14 P HA -0.006 nan 4.420 nan 0.000 0.265 14 P C -2.278 175.147 177.300 0.208 0.000 1.193 14 P CA -0.716 62.504 63.100 0.200 0.000 0.765 14 P CB -0.152 31.627 31.700 0.132 0.000 0.823 15 P HA 0.026 nan 4.420 nan 0.000 0.264 15 P C -0.609 176.770 177.300 0.132 0.000 1.193 15 P CA 0.556 63.816 63.100 0.266 0.000 0.763 15 P CB 0.624 32.570 31.700 0.409 0.000 0.810 16 E N 3.022 123.269 120.200 0.079 0.000 2.302 16 E HA 0.160 4.510 4.350 0.000 0.000 0.263 16 E C -0.648 175.958 176.600 0.010 0.000 0.897 16 E CA -0.744 55.676 56.400 0.033 0.000 0.809 16 E CB 0.633 30.337 29.700 0.006 0.000 1.270 16 E HN 0.283 nan 8.360 nan 0.000 0.410 17 N N 2.633 121.350 118.700 0.027 0.000 2.359 17 N HA 0.064 4.804 4.740 0.000 0.000 0.261 17 N C 0.929 176.436 175.510 -0.004 0.000 1.267 17 N CA 1.719 54.782 53.050 0.023 0.000 0.864 17 N CB 1.135 39.645 38.487 0.038 0.000 1.063 17 N HN 0.933 nan 8.380 nan 0.000 0.474 18 G N 1.514 110.303 108.800 -0.019 0.000 2.195 18 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 18 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 18 G C -0.092 174.778 174.900 -0.050 0.000 0.984 18 G CA -0.008 45.077 45.100 -0.026 0.000 0.633 18 G HN 0.548 nan 8.290 nan 0.000 0.525 19 K N 1.262 121.617 120.400 -0.075 0.000 2.244 19 K HA 0.489 4.809 4.320 0.000 0.000 0.260 19 K C -2.692 173.824 176.600 -0.139 0.000 0.951 19 K CA -2.085 54.148 56.287 -0.090 0.000 0.826 19 K CB 2.104 34.556 32.500 -0.080 0.000 1.108 19 K HN -0.037 nan 8.250 nan 0.000 0.433 20 P HA -0.061 nan 4.420 nan 0.000 0.264 20 P C -0.635 176.594 177.300 -0.118 0.000 1.179 20 P CA 0.329 63.357 63.100 -0.121 0.000 0.763 20 P CB 0.483 32.151 31.700 -0.055 0.000 0.806 21 N N 1.663 120.265 118.700 -0.164 0.000 3.344 21 N HA 0.515 5.255 4.740 0.000 0.000 0.296 21 N C -1.665 173.913 175.510 0.113 0.000 1.571 21 N CA -0.496 52.526 53.050 -0.046 0.000 0.844 21 N CB 1.237 39.554 38.487 -0.283 0.000 1.718 21 N HN 0.113 nan 8.380 nan 0.000 0.589 22 I N 1.615 122.306 120.570 0.202 0.000 2.533 22 I HA 0.350 4.520 4.170 0.000 0.000 0.290 22 I C -0.974 175.138 176.117 -0.008 0.000 1.056 22 I CA -0.806 60.577 61.300 0.138 0.000 1.057 22 I CB 2.358 40.353 38.000 -0.008 0.000 1.240 22 I HN 0.314 nan 8.210 nan 0.000 0.423 23 L N 7.412 128.419 121.223 -0.361 0.000 2.295 23 L HA 0.553 4.893 4.340 0.000 0.000 0.285 23 L C -0.735 175.812 176.870 -0.539 0.000 1.035 23 L CA 0.038 54.387 54.840 -0.818 0.000 0.806 23 L CB 1.005 42.128 42.059 -1.559 0.000 1.214 23 L HN 0.502 nan 8.230 nan 0.000 0.426 24 N N 3.396 121.713 118.700 -0.638 0.000 2.269 24 N HA 0.424 5.164 4.740 0.000 0.000 0.304 24 N C -1.638 173.518 175.510 -0.589 0.000 1.072 24 N CA -0.387 52.283 53.050 -0.634 0.000 0.802 24 N CB 2.141 39.991 38.487 -1.062 0.000 1.348 24 N HN 0.591 nan 8.380 nan 0.000 0.484 25 c N 3.346 121.770 118.600 -0.293 0.000 2.455 25 c HA 0.382 4.952 4.570 0.000 0.000 0.321 25 c C -1.116 173.022 174.090 0.080 0.000 1.102 25 c CA -0.661 55.598 56.329 -0.117 0.000 1.413 25 c CB -1.265 41.187 42.510 -0.097 0.000 1.952 25 c HN 0.666 nan 8.230 nan 0.000 0.428 26 Y N 5.403 125.726 120.300 0.038 0.000 2.353 26 Y HA 0.630 5.180 4.550 0.000 0.000 0.340 26 Y C -0.351 175.608 175.900 0.098 0.000 0.972 26 Y CA -0.504 57.680 58.100 0.140 0.000 1.157 26 Y CB 1.323 39.965 38.460 0.305 0.000 1.157 26 Y HN 0.516 nan 8.280 nan 0.000 0.495 27 V N 6.678 126.579 119.914 -0.022 0.000 2.347 27 V HA 0.528 4.648 4.120 0.000 0.000 0.280 27 V C -0.019 175.974 176.094 -0.168 0.000 1.021 27 V CA -0.355 61.875 62.300 -0.116 0.000 0.847 27 V CB 1.170 32.903 31.823 -0.150 0.000 0.990 27 V HN 0.883 nan 8.190 nan 0.000 0.444 28 T N 0.988 115.371 114.554 -0.285 0.000 2.864 28 T HA 0.573 4.923 4.350 0.000 0.000 0.289 28 T C -0.195 174.268 174.700 -0.396 0.000 1.082 28 T CA -0.634 61.080 62.100 -0.644 0.000 1.009 28 T CB 1.788 69.931 68.868 -1.208 0.000 1.234 28 T HN 0.561 nan 8.240 nan 0.000 0.526 29 Q N -0.072 119.299 119.800 -0.716 0.000 2.475 29 Q HA -0.157 4.183 4.340 0.000 0.000 0.280 29 Q C -0.781 175.222 176.000 0.005 0.000 1.234 29 Q CA 0.716 56.370 55.803 -0.247 0.000 0.873 29 Q CB -2.152 26.494 28.738 -0.153 0.000 1.256 29 Q HN 0.688 nan 8.270 nan 0.000 0.475 30 F N -2.453 117.453 119.950 -0.073 0.000 2.541 30 F HA 0.906 5.433 4.527 0.000 0.000 0.331 30 F C -0.051 175.888 175.800 0.233 0.000 1.057 30 F CA -1.119 56.852 58.000 -0.049 0.000 0.975 30 F CB 1.545 40.332 39.000 -0.355 0.000 1.246 30 F HN 0.019 nan 8.300 nan 0.000 0.484 31 H N 0.215 119.504 119.070 0.365 0.000 3.139 31 H HA 0.307 4.863 4.556 -0.000 0.000 0.325 31 H C -3.123 172.466 175.328 0.435 0.000 1.146 31 H CA -1.470 54.808 56.048 0.383 0.000 1.351 31 H CB 2.795 32.715 29.762 0.264 0.000 2.005 31 H HN 0.387 nan 8.280 nan 0.000 0.517 32 P HA 0.065 nan 4.420 nan 0.000 0.271 32 P C -1.909 175.435 177.300 0.073 0.000 1.244 32 P CA -0.897 62.320 63.100 0.195 0.000 0.793 32 P CB 0.709 32.490 31.700 0.134 0.000 0.984 33 P HA -0.125 nan 4.420 nan 0.000 0.225 33 P C 0.268 177.546 177.300 -0.037 0.000 1.156 33 P CA 1.191 63.941 63.100 -0.583 0.000 0.787 33 P CB -0.272 30.696 31.700 -1.220 0.000 0.802 34 H N 0.889 119.914 119.070 -0.076 0.000 3.004 34 H HA 0.371 4.927 4.556 -0.000 0.000 0.316 34 H C -0.199 175.138 175.328 0.015 0.000 1.014 34 H CA 0.459 56.480 56.048 -0.045 0.000 1.454 34 H CB -0.529 29.187 29.762 -0.076 0.000 1.472 34 H HN 0.010 nan 8.280 nan 0.000 0.571 35 I N 3.494 123.793 120.570 -0.452 0.000 2.882 35 I HA 0.220 4.390 4.170 0.000 0.000 0.298 35 I C -1.506 174.383 176.117 -0.380 0.000 1.462 35 I CA -0.691 60.365 61.300 -0.406 0.000 1.000 35 I CB 1.866 39.639 38.000 -0.378 0.000 1.340 35 I HN 0.716 nan 8.210 nan 0.000 0.462 36 E N 6.732 126.747 120.200 -0.308 0.000 2.176 36 E HA 0.611 4.961 4.350 0.000 0.000 0.267 36 E C -1.731 174.767 176.600 -0.171 0.000 0.893 36 E CA -0.605 55.672 56.400 -0.204 0.000 0.761 36 E CB 1.616 31.217 29.700 -0.166 0.000 1.133 36 E HN 0.474 nan 8.360 nan 0.000 0.409 37 I N 3.857 124.346 120.570 -0.135 0.000 2.447 37 I HA 0.281 4.451 4.170 0.000 0.000 0.287 37 I C -0.557 175.503 176.117 -0.095 0.000 1.023 37 I CA -0.589 60.638 61.300 -0.122 0.000 1.083 37 I CB 1.902 39.834 38.000 -0.114 0.000 1.245 37 I HN 0.433 nan 8.210 nan 0.000 0.434 38 Q N 6.499 126.242 119.800 -0.095 0.000 2.347 38 Q HA 0.629 4.969 4.340 0.000 0.000 0.271 38 Q C -1.203 174.742 176.000 -0.091 0.000 1.064 38 Q CA -0.813 54.940 55.803 -0.084 0.000 0.800 38 Q CB 3.490 32.183 28.738 -0.075 0.000 1.304 38 Q HN 0.557 nan 8.270 nan 0.000 0.438 39 M N 3.174 122.723 119.600 -0.085 0.000 2.300 39 M HA 0.519 4.999 4.480 0.000 0.000 0.348 39 M C -0.961 175.302 176.300 -0.060 0.000 1.151 39 M CA -0.471 54.776 55.300 -0.087 0.000 1.046 39 M CB 1.055 33.592 32.600 -0.105 0.000 1.647 39 M HN 0.362 nan 8.290 nan 0.000 0.451 40 L N 2.642 123.832 121.223 -0.054 0.000 2.362 40 L HA 0.609 4.949 4.340 0.000 0.000 0.271 40 L C -0.482 176.358 176.870 -0.049 0.000 1.002 40 L CA -0.789 54.022 54.840 -0.049 0.000 0.818 40 L CB 2.085 44.099 42.059 -0.075 0.000 1.298 40 L HN 0.622 nan 8.230 nan 0.000 0.420 41 K N 3.017 123.357 120.400 -0.100 0.000 2.394 41 K HA 0.302 4.622 4.320 0.000 0.000 0.260 41 K C -0.366 176.112 176.600 -0.204 0.000 0.967 41 K CA -0.476 55.628 56.287 -0.305 0.000 0.855 41 K CB 0.736 33.102 32.500 -0.224 0.000 1.101 41 K HN 0.657 nan 8.250 nan 0.000 0.433 42 N N 3.160 121.735 118.700 -0.208 0.000 2.721 42 N HA -0.216 4.524 4.740 0.000 0.000 0.249 42 N C 0.496 175.989 175.510 -0.029 0.000 1.072 42 N CA 1.522 54.522 53.050 -0.083 0.000 0.710 42 N CB -1.239 37.199 38.487 -0.082 0.000 0.993 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -0.977 107.817 108.800 -0.010 0.000 2.184 43 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 43 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 43 G C -0.012 174.878 174.900 -0.016 0.000 0.975 43 G CA 0.952 46.055 45.100 0.004 0.000 0.642 43 G HN 0.687 nan 8.290 nan 0.000 0.536 44 K N 0.561 120.942 120.400 -0.031 0.000 2.221 44 K HA 0.523 4.843 4.320 0.000 0.000 0.258 44 K C 0.472 177.054 176.600 -0.030 0.000 0.944 44 K CA -0.915 55.356 56.287 -0.026 0.000 0.823 44 K CB 0.886 33.372 32.500 -0.022 0.000 1.113 44 K HN 0.117 nan 8.250 nan 0.000 0.431 45 K N 4.513 124.897 120.400 -0.027 0.000 2.489 45 K HA 0.030 4.350 4.320 0.000 0.000 0.278 45 K C -0.478 176.110 176.600 -0.020 0.000 1.000 45 K CA 0.021 56.291 56.287 -0.029 0.000 1.012 45 K CB 0.333 32.816 32.500 -0.029 0.000 0.903 45 K HN 0.525 nan 8.250 nan 0.000 0.485 46 I N 8.352 128.910 120.570 -0.020 0.000 2.352 46 I HA 0.072 4.242 4.170 0.000 0.000 0.290 46 I C -0.908 175.198 176.117 -0.018 0.000 1.036 46 I CA -1.844 59.452 61.300 -0.006 0.000 1.336 46 I CB 1.281 39.281 38.000 0.001 0.000 1.407 46 I HN 0.743 nan 8.210 nan 0.000 0.497 47 P HA -0.200 nan 4.420 nan 0.000 0.211 47 P C 0.504 177.790 177.300 -0.024 0.000 1.179 47 P CA 1.291 64.382 63.100 -0.015 0.000 0.910 47 P CB 0.217 31.913 31.700 -0.005 0.000 0.785 48 K N 1.117 121.504 120.400 -0.023 0.000 2.180 48 K HA 0.327 4.647 4.320 0.000 0.000 0.250 48 K C -1.111 175.451 176.600 -0.065 0.000 1.135 48 K CA -0.460 55.805 56.287 -0.036 0.000 1.037 48 K CB -0.801 31.685 32.500 -0.023 0.000 1.624 48 K HN -0.141 nan 8.250 nan 0.000 0.382 49 V N 3.713 123.576 119.914 -0.085 0.000 2.435 49 V HA 0.298 4.418 4.120 0.000 0.000 0.290 49 V C -0.085 175.904 176.094 -0.175 0.000 1.030 49 V CA -0.830 61.390 62.300 -0.133 0.000 0.881 49 V CB 1.585 33.339 31.823 -0.114 0.000 0.983 49 V HN 0.608 nan 8.190 nan 0.000 0.445 50 E N 4.833 124.843 120.200 -0.316 0.000 2.216 50 E HA 0.479 4.829 4.350 0.000 0.000 0.279 50 E C -0.865 175.534 176.600 -0.334 0.000 0.997 50 E CA -0.718 55.462 56.400 -0.367 0.000 0.817 50 E CB 1.343 30.697 29.700 -0.576 0.000 1.096 50 E HN 0.398 nan 8.360 nan 0.000 0.393 51 M N 2.316 121.833 119.600 -0.139 0.000 2.268 51 M HA 0.339 4.819 4.480 0.000 0.000 0.344 51 M C -0.173 176.154 176.300 0.044 0.000 1.106 51 M CA -0.459 54.825 55.300 -0.026 0.000 1.010 51 M CB 0.768 33.373 32.600 0.008 0.000 1.649 51 M HN 0.641 nan 8.290 nan 0.000 0.443 52 S N 0.550 116.328 115.700 0.131 0.000 2.752 52 S HA 0.596 5.066 4.470 0.000 0.000 0.284 52 S C -0.887 173.821 174.600 0.179 0.000 1.189 52 S CA -0.870 57.425 58.200 0.159 0.000 0.835 52 S CB 1.226 64.560 63.200 0.224 0.000 1.192 52 S HN 0.731 nan 8.310 nan 0.000 0.506 53 D N 0.024 120.507 120.400 0.139 0.000 2.708 53 D HA -0.126 4.514 4.640 0.000 0.000 0.236 53 D C -0.209 176.210 176.300 0.198 0.000 1.146 53 D CA 1.013 55.098 54.000 0.143 0.000 0.662 53 D CB -0.919 39.968 40.800 0.146 0.000 1.059 53 D HN 0.556 nan 8.370 nan 0.000 0.428 54 M N 1.289 120.984 119.600 0.158 0.000 2.200 54 M HA 0.333 4.813 4.480 0.000 0.000 0.355 54 M C 0.193 176.531 176.300 0.062 0.000 1.283 54 M CA 0.410 55.821 55.300 0.185 0.000 1.124 54 M CB 0.714 33.430 32.600 0.194 0.000 1.625 54 M HN 0.272 nan 8.290 nan 0.000 0.463 55 S N 4.296 120.031 115.700 0.058 0.000 2.661 55 S HA 0.827 5.297 4.470 0.000 0.000 0.268 55 S C -1.397 173.118 174.600 -0.141 0.000 1.162 55 S CA -0.838 57.209 58.200 -0.254 0.000 0.817 55 S CB 1.512 64.579 63.200 -0.221 0.000 1.141 55 S HN 0.545 nan 8.310 nan 0.000 0.477 56 F N 1.123 120.961 119.950 -0.187 0.000 2.588 56 F HA 0.825 5.352 4.527 -0.000 0.000 0.314 56 F C 0.702 176.286 175.800 -0.361 0.000 1.069 56 F CA -0.827 57.005 58.000 -0.281 0.000 0.931 56 F CB 1.491 40.299 39.000 -0.319 0.000 1.260 56 F HN 0.878 nan 8.300 nan 0.000 0.465 57 S N 0.412 116.036 115.700 -0.127 0.000 2.694 57 S HA 0.329 4.800 4.470 0.000 0.000 0.278 57 S C 0.989 175.400 174.600 -0.315 0.000 1.152 57 S CA -0.455 57.594 58.200 -0.250 0.000 1.010 57 S CB 0.968 64.109 63.200 -0.099 0.000 1.104 57 S HN 0.804 nan 8.310 nan 0.000 0.547 58 K N 0.168 120.380 120.400 -0.313 0.000 2.209 58 K HA -0.128 4.192 4.320 0.000 0.000 0.204 58 K C 0.695 176.980 176.600 -0.526 0.000 1.048 58 K CA 1.635 57.666 56.287 -0.427 0.000 0.940 58 K CB -0.625 31.719 32.500 -0.259 0.000 0.729 58 K HN 0.713 nan 8.250 nan 0.000 0.451 59 D N -0.608 119.616 120.400 -0.293 0.000 2.325 59 D HA -0.102 4.538 4.640 0.000 0.000 0.225 59 D C -0.354 175.941 176.300 -0.008 0.000 1.096 59 D CA -0.291 53.622 54.000 -0.144 0.000 0.844 59 D CB -0.505 40.287 40.800 -0.013 0.000 0.925 59 D HN 0.524 nan 8.370 nan 0.000 0.513 60 W N 0.448 121.717 121.300 -0.052 0.000 2.062 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.257 60 W C 0.445 176.864 176.519 -0.167 0.000 1.024 60 W CA 0.488 57.743 57.345 -0.151 0.000 0.471 60 W CB -2.529 26.822 29.460 -0.182 0.000 2.039 60 W HN 0.191 nan 8.180 nan 0.000 1.321 61 S N 0.391 116.170 115.700 0.131 0.000 2.576 61 S HA 0.534 5.004 4.470 0.000 0.000 0.276 61 S C -0.176 174.422 174.600 -0.004 0.000 1.339 61 S CA -0.572 57.713 58.200 0.140 0.000 1.039 61 S CB 0.767 64.056 63.200 0.148 0.000 0.902 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.324 121.116 119.950 -0.264 0.000 2.375 62 F HA 0.517 5.045 4.527 0.000 0.000 0.333 62 F C -0.061 175.506 175.800 -0.388 0.000 1.104 62 F CA -0.321 57.435 58.000 -0.407 0.000 1.149 62 F CB 0.649 39.021 39.000 -1.047 0.000 1.190 62 F HN 0.519 nan 8.300 nan 0.000 0.533 63 Y N 2.707 122.980 120.300 -0.045 0.000 2.457 63 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 63 Y C -0.483 175.511 175.900 0.156 0.000 0.994 63 Y CA -1.387 56.700 58.100 -0.020 0.000 1.031 63 Y CB 2.065 40.485 38.460 -0.067 0.000 1.246 63 Y HN 0.446 nan 8.280 nan 0.000 0.449 64 I N 3.242 123.995 120.570 0.305 0.000 2.842 64 I HA 0.447 4.617 4.170 0.000 0.000 0.297 64 I C -2.182 174.181 176.117 0.409 0.000 1.380 64 I CA -0.957 60.562 61.300 0.365 0.000 1.018 64 I CB 1.984 40.183 38.000 0.331 0.000 1.311 64 I HN 0.563 nan 8.210 nan 0.000 0.439 65 L N 6.932 128.403 121.223 0.413 0.000 2.329 65 L HA 0.902 5.242 4.340 0.000 0.000 0.279 65 L C -0.721 176.277 176.870 0.213 0.000 1.014 65 L CA -0.014 55.049 54.840 0.371 0.000 0.814 65 L CB 1.582 43.817 42.059 0.292 0.000 1.257 65 L HN 0.632 nan 8.230 nan 0.000 0.424 66 A N 3.348 126.245 122.820 0.127 0.000 2.331 66 A HA 0.794 5.114 4.320 0.000 0.000 0.320 66 A C -1.372 176.216 177.584 0.007 0.000 1.138 66 A CA -0.299 51.744 52.037 0.010 0.000 0.790 66 A CB 0.476 19.453 19.000 -0.039 0.000 1.206 66 A HN 1.020 nan 8.150 nan 0.000 0.470 67 H N -1.211 117.795 119.070 -0.107 0.000 3.037 67 H HA 0.867 5.423 4.556 0.000 0.000 0.355 67 H C -0.801 174.447 175.328 -0.132 0.000 1.263 67 H CA -0.250 55.701 56.048 -0.161 0.000 1.129 67 H CB 1.725 31.396 29.762 -0.152 0.000 1.861 67 H HN 0.606 nan 8.280 nan 0.000 0.546 68 T N 0.418 114.938 114.554 -0.055 0.000 2.889 68 T HA 0.264 4.614 4.350 0.000 0.000 0.315 68 T C -1.303 173.401 174.700 0.006 0.000 1.291 68 T CA -0.845 61.219 62.100 -0.059 0.000 1.028 68 T CB 1.483 70.287 68.868 -0.107 0.000 1.235 68 T HN 0.753 nan 8.240 nan 0.000 0.491 69 E N 2.099 122.339 120.200 0.065 0.000 2.366 69 E HA 0.570 4.920 4.350 0.000 0.000 0.266 69 E C -0.748 175.979 176.600 0.212 0.000 1.051 69 E CA -0.358 56.118 56.400 0.126 0.000 0.884 69 E CB 0.748 30.498 29.700 0.083 0.000 1.006 69 E HN 0.469 nan 8.360 nan 0.000 0.417 70 F N -1.740 118.145 119.950 -0.108 0.000 2.719 70 F HA 0.380 4.907 4.527 0.000 0.000 0.309 70 F C -1.448 174.300 175.800 -0.087 0.000 1.138 70 F CA -1.104 56.828 58.000 -0.113 0.000 0.943 70 F CB 1.096 39.934 39.000 -0.270 0.000 1.304 70 F HN 0.101 nan 8.300 nan 0.000 0.445 71 T N 4.596 118.969 114.554 -0.301 0.000 2.842 71 T HA 0.449 4.799 4.350 0.000 0.000 0.308 71 T C -2.770 171.754 174.700 -0.294 0.000 1.041 71 T CA -1.133 60.744 62.100 -0.371 0.000 0.964 71 T CB 1.120 69.914 68.868 -0.123 0.000 0.972 71 T HN 0.508 nan 8.240 nan 0.000 0.460 72 P HA 0.191 nan 4.420 nan 0.000 0.267 72 P C -0.470 176.901 177.300 0.118 0.000 1.200 72 P CA -0.034 63.061 63.100 -0.009 0.000 0.772 72 P CB 0.670 32.413 31.700 0.072 0.000 0.855 73 T N 0.816 115.516 114.554 0.243 0.000 2.916 73 T HA 0.129 4.479 4.350 0.000 0.000 0.292 73 T C 1.124 175.925 174.700 0.169 0.000 1.064 73 T CA -0.447 61.751 62.100 0.164 0.000 1.011 73 T CB 2.010 70.967 68.868 0.149 0.000 1.152 73 T HN 0.471 nan 8.240 nan 0.000 0.510 74 E N 0.472 120.735 120.200 0.106 0.000 2.110 74 E HA -0.155 4.195 4.350 0.000 0.000 0.193 74 E C 1.788 178.438 176.600 0.083 0.000 0.988 74 E CA 1.464 57.913 56.400 0.082 0.000 0.804 74 E CB 0.145 29.875 29.700 0.050 0.000 0.745 74 E HN 0.613 nan 8.360 nan 0.000 0.458 75 T N -0.125 114.479 114.554 0.084 0.000 3.051 75 T HA -0.020 4.330 4.350 0.000 0.000 0.255 75 T C 0.116 174.863 174.700 0.079 0.000 1.085 75 T CA -0.106 62.034 62.100 0.066 0.000 1.109 75 T CB -0.000 68.894 68.868 0.044 0.000 0.921 75 T HN 0.032 nan 8.240 nan 0.000 0.488 76 D N 2.487 122.962 120.400 0.124 0.000 2.424 76 D HA 0.231 4.871 4.640 0.000 0.000 0.244 76 D C -0.214 176.163 176.300 0.129 0.000 1.134 76 D CA 0.560 54.612 54.000 0.087 0.000 0.881 76 D CB 1.377 42.262 40.800 0.142 0.000 1.191 76 D HN 0.210 nan 8.370 nan 0.000 0.445 77 T N 1.984 116.517 114.554 -0.035 0.000 2.856 77 T HA 0.469 4.819 4.350 0.000 0.000 0.283 77 T C -0.641 174.008 174.700 -0.084 0.000 1.008 77 T CA -0.485 61.677 62.100 0.104 0.000 0.997 77 T CB 0.690 69.628 68.868 0.116 0.000 0.992 77 T HN 0.137 nan 8.240 nan 0.000 0.454 78 Y N 0.514 121.024 120.300 0.351 0.000 2.512 78 Y HA 0.735 5.285 4.550 0.000 0.000 0.348 78 Y C 0.169 176.158 175.900 0.149 0.000 0.990 78 Y CA -0.882 57.330 58.100 0.187 0.000 1.033 78 Y CB 2.112 40.599 38.460 0.045 0.000 1.259 78 Y HN 0.901 nan 8.280 nan 0.000 0.461 79 A N 0.502 123.363 122.820 0.069 0.000 2.588 79 A HA 0.733 5.053 4.320 0.000 0.000 0.290 79 A C -1.923 175.563 177.584 -0.164 0.000 1.136 79 A CA -0.749 51.175 52.037 -0.188 0.000 0.681 79 A CB 1.269 19.811 19.000 -0.764 0.000 1.282 79 A HN 0.825 nan 8.150 nan 0.000 0.421 80 c N 0.475 118.959 118.600 -0.193 0.000 2.396 80 c HA 0.834 5.404 4.570 0.000 0.000 0.321 80 c C -0.173 173.823 174.090 -0.158 0.000 1.233 80 c CA -0.441 55.801 56.329 -0.145 0.000 1.440 80 c CB 0.506 42.951 42.510 -0.108 0.000 2.110 80 c HN 0.918 nan 8.230 nan 0.000 0.473 81 R N 4.552 124.970 120.500 -0.137 0.000 2.387 81 R HA 0.813 5.153 4.340 0.000 0.000 0.314 81 R C -1.651 174.580 176.300 -0.115 0.000 0.958 81 R CA -0.319 55.707 56.100 -0.123 0.000 0.846 81 R CB 1.393 31.627 30.300 -0.109 0.000 1.147 81 R HN 0.633 nan 8.270 nan 0.000 0.447 82 V N 4.505 124.351 119.914 -0.114 0.000 2.656 82 V HA 0.428 4.548 4.120 0.000 0.000 0.307 82 V C -0.666 175.360 176.094 -0.113 0.000 1.051 82 V CA -0.900 61.318 62.300 -0.136 0.000 0.893 82 V CB 2.049 33.768 31.823 -0.173 0.000 0.999 82 V HN 0.748 nan 8.190 nan 0.000 0.426 83 K N 4.008 124.333 120.400 -0.124 0.000 2.323 83 K HA 0.610 4.930 4.320 0.000 0.000 0.259 83 K C -1.065 175.482 176.600 -0.089 0.000 0.947 83 K CA -0.697 55.533 56.287 -0.094 0.000 0.819 83 K CB 1.760 34.202 32.500 -0.097 0.000 1.109 83 K HN 0.812 nan 8.250 nan 0.000 0.429 84 H N 1.945 120.918 119.070 -0.162 0.000 2.996 84 H HA 0.099 4.655 4.556 -0.000 0.000 0.368 84 H C -0.357 174.932 175.328 -0.065 0.000 1.185 84 H CA -0.445 55.510 56.048 -0.155 0.000 1.160 84 H CB 2.043 31.689 29.762 -0.194 0.000 1.820 84 H HN 0.626 nan 8.280 nan 0.000 0.547 85 D N 1.624 121.709 120.400 -0.525 0.000 2.265 85 D HA -0.148 4.492 4.640 0.000 0.000 0.208 85 D C 1.763 178.009 176.300 -0.091 0.000 0.977 85 D CA 1.673 55.515 54.000 -0.263 0.000 0.871 85 D CB 0.126 40.769 40.800 -0.262 0.000 0.925 85 D HN 0.551 nan 8.370 nan 0.000 0.485 86 S N -0.740 114.996 115.700 0.060 0.000 2.515 86 S HA -0.021 4.449 4.470 0.000 0.000 0.231 86 S C 0.978 175.643 174.600 0.108 0.000 0.987 86 S CA 0.169 58.474 58.200 0.175 0.000 0.936 86 S CB -0.017 63.385 63.200 0.336 0.000 0.766 86 S HN 0.113 nan 8.310 nan 0.000 0.528 87 M N 0.326 119.975 119.600 0.081 0.000 2.465 87 M HA 0.619 5.099 4.480 0.000 0.000 0.316 87 M C 1.005 177.315 176.300 0.017 0.000 1.121 87 M CA -0.417 54.909 55.300 0.043 0.000 0.934 87 M CB 2.077 34.699 32.600 0.036 0.000 1.692 87 M HN 0.070 nan 8.290 nan 0.000 0.444 88 A N 1.455 124.282 122.820 0.012 0.000 1.873 88 A HA 0.030 4.350 4.320 0.000 0.000 0.215 88 A C 0.721 178.304 177.584 -0.000 0.000 1.186 88 A CA 1.338 53.378 52.037 0.005 0.000 0.616 88 A CB 0.061 19.065 19.000 0.007 0.000 0.823 88 A HN 0.771 nan 8.150 nan 0.000 0.442 89 E N -0.510 119.691 120.200 0.000 0.000 2.263 89 E HA 0.428 4.778 4.350 0.000 0.000 0.264 89 E C -2.747 173.848 176.600 -0.010 0.000 0.923 89 E CA -2.384 54.013 56.400 -0.004 0.000 0.802 89 E CB 0.711 30.411 29.700 0.000 0.000 1.228 89 E HN 0.184 nan 8.360 nan 0.000 0.417 90 P HA 0.092 nan 4.420 nan 0.000 0.269 90 P C -0.619 176.664 177.300 -0.028 0.000 1.209 90 P CA -0.054 63.028 63.100 -0.031 0.000 0.776 90 P CB 0.944 32.621 31.700 -0.039 0.000 0.876 91 K N 1.211 121.587 120.400 -0.040 0.000 2.206 91 K HA 0.401 4.721 4.320 0.000 0.000 0.264 91 K C -0.806 175.759 176.600 -0.058 0.000 0.967 91 K CA -0.403 55.863 56.287 -0.035 0.000 0.844 91 K CB 0.871 33.351 32.500 -0.033 0.000 1.099 91 K HN 0.331 nan 8.250 nan 0.000 0.441 92 T N 2.984 117.506 114.554 -0.052 0.000 2.770 92 T HA 0.321 4.671 4.350 0.000 0.000 0.283 92 T C -0.935 173.698 174.700 -0.111 0.000 0.988 92 T CA -0.593 61.432 62.100 -0.124 0.000 0.957 92 T CB 1.293 70.067 68.868 -0.157 0.000 0.930 92 T HN 0.254 nan 8.240 nan 0.000 0.443 93 V N 4.404 124.231 119.914 -0.145 0.000 2.384 93 V HA 0.402 4.522 4.120 0.000 0.000 0.287 93 V C -0.907 175.127 176.094 -0.100 0.000 1.020 93 V CA -0.956 61.319 62.300 -0.042 0.000 0.850 93 V CB 0.827 32.657 31.823 0.011 0.000 0.987 93 V HN 0.790 nan 8.190 nan 0.000 0.436 94 Y N 2.444 122.801 120.300 0.095 0.000 2.301 94 Y HA 0.312 4.862 4.550 -0.000 0.000 0.325 94 Y C 0.077 176.107 175.900 0.218 0.000 1.203 94 Y CA -0.136 58.049 58.100 0.141 0.000 1.255 94 Y CB 0.960 39.481 38.460 0.102 0.000 1.232 94 Y HN 0.752 nan 8.280 nan 0.000 0.501 95 W N 4.920 126.352 121.300 0.219 0.000 2.303 95 W HA 0.164 4.824 4.660 -0.000 0.000 0.318 95 W C -0.635 175.994 176.519 0.183 0.000 1.362 95 W CA -0.928 56.514 57.345 0.162 0.000 1.234 95 W CB 0.346 29.888 29.460 0.137 0.000 1.248 95 W HN 0.395 nan 8.180 nan 0.000 0.546 96 D N 5.850 126.193 120.400 -0.095 0.000 2.473 96 D HA 0.191 4.831 4.640 0.000 0.000 0.226 96 D C 1.113 177.104 176.300 -0.515 0.000 1.089 96 D CA -0.268 53.589 54.000 -0.238 0.000 0.883 96 D CB 0.631 41.404 40.800 -0.045 0.000 1.029 96 D HN 0.570 nan 8.370 nan 0.000 0.517 97 R N 1.768 121.767 120.500 -0.834 0.000 2.249 97 R HA -0.065 4.275 4.340 0.000 0.000 0.230 97 R C 0.197 176.322 176.300 -0.291 0.000 1.121 97 R CA 0.922 56.554 56.100 -0.781 0.000 0.997 97 R CB 0.322 30.155 30.300 -0.778 0.000 0.867 97 R HN 0.403 nan 8.270 nan 0.000 0.465 98 D N -0.174 120.106 120.400 -0.199 0.000 2.398 98 D HA 0.026 4.666 4.640 0.000 0.000 0.210 98 D C 0.803 177.074 176.300 -0.048 0.000 1.094 98 D CA -0.067 53.877 54.000 -0.094 0.000 0.839 98 D CB 0.233 40.986 40.800 -0.078 0.000 0.963 98 D HN 0.177 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.575 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.301 55.300 0.002 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411