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 3hm3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.084 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 2.028 121.722 119.800 -0.176 0.000 2.309 2 Q HA 0.851 5.191 4.340 0.000 0.000 0.264 2 Q C -0.864 174.891 176.000 -0.408 0.000 1.008 2 Q CA -0.860 54.776 55.803 -0.279 0.000 0.853 2 Q CB 3.018 31.566 28.738 -0.317 0.000 1.314 2 Q HN 0.678 nan 8.270 nan 0.000 0.448 3 I N -2.263 118.049 120.570 -0.430 0.000 3.108 3 I HA 0.655 4.825 4.170 0.000 0.000 0.312 3 I C -1.180 174.597 176.117 -0.568 0.000 1.095 3 I CA -1.199 59.810 61.300 -0.486 0.000 1.000 3 I CB 1.677 39.527 38.000 -0.250 0.000 1.229 3 I HN 0.388 nan 8.210 nan 0.000 0.454 4 F N 1.830 121.758 119.950 -0.036 0.000 2.522 4 F HA 0.726 5.253 4.527 0.000 0.000 0.324 4 F C -0.320 175.443 175.800 -0.061 0.000 1.077 4 F CA -1.086 56.889 58.000 -0.042 0.000 0.944 4 F CB 2.207 41.184 39.000 -0.038 0.000 1.175 4 F HN 0.093 nan 8.300 nan 0.000 0.468 5 V N 2.080 122.075 119.914 0.136 0.000 2.483 5 V HA 0.274 4.394 4.120 0.000 0.000 0.297 5 V C -0.417 175.671 176.094 -0.011 0.000 1.027 5 V CA -1.252 61.062 62.300 0.023 0.000 0.855 5 V CB 1.682 33.512 31.823 0.012 0.000 0.995 5 V HN 0.645 nan 8.190 nan 0.000 0.424 6 K N 3.679 124.012 120.400 -0.112 0.000 2.349 6 K HA 0.363 4.683 4.320 0.000 0.000 0.289 6 K C 0.641 177.223 176.600 -0.029 0.000 1.064 6 K CA -0.147 56.078 56.287 -0.104 0.000 0.947 6 K CB 0.650 33.015 32.500 -0.225 0.000 1.007 6 K HN 0.938 nan 8.250 nan 0.000 0.478 7 T N 0.655 115.208 114.554 -0.003 0.000 2.833 7 T HA 0.176 4.526 4.350 0.000 0.000 0.292 7 T C 1.464 176.178 174.700 0.023 0.000 1.031 7 T CA -0.696 61.411 62.100 0.012 0.000 0.937 7 T CB 0.392 69.267 68.868 0.011 0.000 1.256 7 T HN 0.542 nan 8.240 nan 0.000 0.551 8 L N 0.622 121.858 121.223 0.022 0.000 2.376 8 L HA 0.043 4.383 4.340 0.000 0.000 0.219 8 L C 2.832 179.713 176.870 0.019 0.000 1.133 8 L CA 1.282 56.136 54.840 0.023 0.000 0.816 8 L CB -0.845 41.225 42.059 0.019 0.000 0.933 8 L HN 0.970 nan 8.230 nan 0.000 0.449 9 T N -4.501 110.062 114.554 0.015 0.000 3.065 9 T HA 0.222 4.572 4.350 0.000 0.000 0.252 9 T C 1.499 176.206 174.700 0.011 0.000 1.099 9 T CA 0.591 62.698 62.100 0.011 0.000 1.063 9 T CB 0.691 69.564 68.868 0.008 0.000 0.948 9 T HN 0.426 nan 8.240 nan 0.000 0.506 10 G N 1.200 110.009 108.800 0.014 0.000 2.194 10 G HA2 -0.205 3.755 3.960 0.000 0.000 0.236 10 G HA3 -0.205 3.755 3.960 0.000 0.000 0.236 10 G C -0.028 174.872 174.900 0.000 0.000 0.987 10 G CA -0.081 45.027 45.100 0.013 0.000 0.635 10 G HN 0.656 nan 8.290 nan 0.000 0.520 11 K N 0.864 121.263 120.400 -0.001 0.000 2.144 11 K HA 0.581 4.901 4.320 0.000 0.000 0.270 11 K C -0.278 176.316 176.600 -0.010 0.000 1.005 11 K CA -0.130 56.152 56.287 -0.008 0.000 0.932 11 K CB 1.154 33.653 32.500 -0.002 0.000 1.021 11 K HN 0.065 nan 8.250 nan 0.000 0.462 12 T N 2.953 117.496 114.554 -0.017 0.000 2.794 12 T HA 0.422 4.772 4.350 0.000 0.000 0.280 12 T C 0.103 174.823 174.700 0.035 0.000 0.987 12 T CA -0.711 61.384 62.100 -0.009 0.000 0.993 12 T CB 0.252 69.081 68.868 -0.066 0.000 0.939 12 T HN 0.476 nan 8.240 nan 0.000 0.449 13 I N -0.119 120.492 120.570 0.069 0.000 2.863 13 I HA 0.757 4.927 4.170 0.000 0.000 0.311 13 I C -0.318 175.897 176.117 0.164 0.000 1.026 13 I CA -0.837 60.515 61.300 0.088 0.000 1.077 13 I CB 2.024 40.052 38.000 0.047 0.000 1.262 13 I HN 0.319 nan 8.210 nan 0.000 0.461 14 T N 5.013 119.648 114.554 0.135 0.000 2.794 14 T HA 0.631 4.981 4.350 0.000 0.000 0.280 14 T C -0.270 174.421 174.700 -0.015 0.000 0.987 14 T CA -0.449 61.700 62.100 0.082 0.000 0.993 14 T CB 1.280 70.208 68.868 0.100 0.000 0.939 14 T HN 0.367 nan 8.240 nan 0.000 0.449 15 L N 2.164 123.338 121.223 -0.081 0.000 2.334 15 L HA 0.557 4.897 4.340 0.000 0.000 0.273 15 L C 0.258 177.066 176.870 -0.104 0.000 1.013 15 L CA -1.134 53.661 54.840 -0.074 0.000 0.816 15 L CB 1.548 43.568 42.059 -0.066 0.000 1.278 15 L HN 0.385 nan 8.230 nan 0.000 0.431 16 E N 2.549 122.705 120.200 -0.074 0.000 2.167 16 E HA 0.457 4.807 4.350 0.000 0.000 0.284 16 E C -0.876 175.684 176.600 -0.067 0.000 1.016 16 E CA -0.124 56.232 56.400 -0.074 0.000 0.817 16 E CB 1.799 31.468 29.700 -0.051 0.000 1.080 16 E HN 0.406 nan 8.360 nan 0.000 0.397 17 V N 0.327 120.194 119.914 -0.077 0.000 3.160 17 V HA 0.612 4.732 4.120 0.000 0.000 0.310 17 V C -0.248 175.811 176.094 -0.059 0.000 1.181 17 V CA -0.973 61.287 62.300 -0.067 0.000 1.047 17 V CB 2.241 34.017 31.823 -0.079 0.000 1.068 17 V HN 0.476 nan 8.190 nan 0.000 0.441 18 E N 1.787 121.958 120.200 -0.048 0.000 2.221 18 E HA 0.463 4.813 4.350 0.000 0.000 0.268 18 E C -2.046 174.529 176.600 -0.042 0.000 0.933 18 E CA -2.030 54.345 56.400 -0.042 0.000 0.809 18 E CB 2.496 32.177 29.700 -0.031 0.000 1.190 18 E HN 0.615 nan 8.360 nan 0.000 0.406 19 P HA -0.122 nan 4.420 nan 0.000 0.219 19 P C 0.575 177.856 177.300 -0.032 0.000 1.146 19 P CA 1.179 64.256 63.100 -0.038 0.000 0.808 19 P CB 0.301 31.982 31.700 -0.032 0.000 0.779 20 S N -0.985 114.699 115.700 -0.027 0.000 2.572 20 S HA 0.076 4.546 4.470 0.000 0.000 0.228 20 S C 0.489 175.078 174.600 -0.019 0.000 0.963 20 S CA -0.315 57.872 58.200 -0.023 0.000 0.939 20 S CB -0.496 62.691 63.200 -0.021 0.000 0.804 20 S HN 0.142 nan 8.310 nan 0.000 0.480 21 D N 3.961 124.348 120.400 -0.021 0.000 2.488 21 D HA 0.043 4.683 4.640 0.000 0.000 0.238 21 D C 0.804 177.101 176.300 -0.005 0.000 1.138 21 D CA 0.660 54.651 54.000 -0.017 0.000 0.873 21 D CB 0.931 41.716 40.800 -0.025 0.000 1.183 21 D HN 0.332 nan 8.370 nan 0.000 0.458 22 T N -0.145 114.411 114.554 0.002 0.000 2.868 22 T HA 0.112 4.462 4.350 0.000 0.000 0.292 22 T C 1.906 176.622 174.700 0.026 0.000 1.028 22 T CA -0.917 61.194 62.100 0.018 0.000 1.059 22 T CB 0.791 69.668 68.868 0.015 0.000 0.991 22 T HN 0.157 nan 8.240 nan 0.000 0.531 23 I N 0.740 121.343 120.570 0.054 0.000 2.264 23 I HA -0.103 4.067 4.170 0.000 0.000 0.248 23 I C 2.548 178.679 176.117 0.023 0.000 1.111 23 I CA 1.570 62.897 61.300 0.045 0.000 1.382 23 I CB -1.510 36.537 38.000 0.078 0.000 1.060 23 I HN 0.830 nan 8.210 nan 0.000 0.418 24 E N 1.683 121.897 120.200 0.024 0.000 2.153 24 E HA -0.205 4.145 4.350 0.000 0.000 0.194 24 E C 1.826 178.429 176.600 0.006 0.000 0.988 24 E CA 1.402 57.810 56.400 0.014 0.000 0.811 24 E CB -0.208 29.500 29.700 0.014 0.000 0.746 24 E HN 0.353 nan 8.360 nan 0.000 0.466 25 N N -0.300 118.402 118.700 0.004 0.000 2.120 25 N HA -0.116 4.624 4.740 0.000 0.000 0.188 25 N C 1.767 177.272 175.510 -0.009 0.000 1.024 25 N CA 1.464 54.511 53.050 -0.004 0.000 0.852 25 N CB -0.390 38.093 38.487 -0.007 0.000 1.003 25 N HN 0.098 nan 8.380 nan 0.000 0.424 26 V N 1.403 121.311 119.914 -0.010 0.000 2.343 26 V HA -0.205 3.915 4.120 0.000 0.000 0.247 26 V C 2.099 178.187 176.094 -0.011 0.000 1.051 26 V CA 1.486 63.775 62.300 -0.018 0.000 1.036 26 V CB -0.379 31.429 31.823 -0.026 0.000 0.654 26 V HN 0.316 nan 8.190 nan 0.000 0.451 27 K N 0.314 120.712 120.400 -0.004 0.000 2.057 27 K HA -0.149 4.171 4.320 0.000 0.000 0.207 27 K C 2.333 178.933 176.600 -0.001 0.000 1.049 27 K CA 1.460 57.747 56.287 -0.000 0.000 0.931 27 K CB -0.463 32.039 32.500 0.005 0.000 0.714 27 K HN 0.477 nan 8.250 nan 0.000 0.440 28 A N 1.955 124.774 122.820 -0.001 0.000 1.908 28 A HA -0.241 4.079 4.320 0.000 0.000 0.218 28 A C 1.905 179.487 177.584 -0.004 0.000 1.181 28 A CA 1.753 53.789 52.037 -0.002 0.000 0.627 28 A CB -0.349 18.649 19.000 -0.003 0.000 0.818 28 A HN 0.219 nan 8.150 nan 0.000 0.445 29 K N -0.657 119.738 120.400 -0.008 0.000 2.097 29 K HA 0.020 4.340 4.320 0.000 0.000 0.205 29 K C 1.716 178.313 176.600 -0.006 0.000 1.050 29 K CA 1.353 57.634 56.287 -0.010 0.000 0.938 29 K CB -0.293 32.197 32.500 -0.017 0.000 0.718 29 K HN 0.539 nan 8.250 nan 0.000 0.442 30 I N 1.024 121.591 120.570 -0.005 0.000 2.394 30 I HA -0.260 3.910 4.170 0.000 0.000 0.251 30 I C 2.704 178.823 176.117 0.002 0.000 1.136 30 I CA 1.054 62.354 61.300 -0.000 0.000 1.425 30 I CB -0.121 37.880 38.000 0.001 0.000 1.079 30 I HN 0.269 nan 8.210 nan 0.000 0.425 31 Q N 0.718 120.519 119.800 0.002 0.000 2.079 31 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 31 Q C 1.611 177.612 176.000 0.002 0.000 0.974 31 Q CA 1.664 57.469 55.803 0.003 0.000 0.840 31 Q CB 0.090 28.829 28.738 0.002 0.000 0.898 31 Q HN 0.439 nan 8.270 nan 0.000 0.430 32 D N 0.115 120.515 120.400 0.001 0.000 2.144 32 D HA -0.140 4.500 4.640 0.000 0.000 0.199 32 D C 1.675 177.976 176.300 0.002 0.000 0.984 32 D CA 1.138 55.138 54.000 0.000 0.000 0.834 32 D CB 0.084 40.883 40.800 -0.002 0.000 0.955 32 D HN 0.032 nan 8.370 nan 0.000 0.465 33 K N 0.202 120.603 120.400 0.002 0.000 2.067 33 K HA 0.011 4.331 4.320 0.000 0.000 0.203 33 K C 1.636 178.239 176.600 0.006 0.000 1.048 33 K CA 0.907 57.197 56.287 0.005 0.000 0.954 33 K CB 0.304 32.807 32.500 0.006 0.000 0.737 33 K HN -0.118 nan 8.250 nan 0.000 0.444 34 E N -1.277 118.926 120.200 0.006 0.000 2.431 34 E HA 0.165 4.515 4.350 0.000 0.000 0.200 34 E C 0.680 177.284 176.600 0.006 0.000 0.995 34 E CA 0.730 57.134 56.400 0.007 0.000 0.915 34 E CB 0.769 30.474 29.700 0.008 0.000 0.930 34 E HN 0.412 nan 8.360 nan 0.000 0.496 35 G N 1.904 110.707 108.800 0.005 0.000 2.153 35 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 35 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 35 G C 0.192 175.095 174.900 0.005 0.000 0.994 35 G CA 0.167 45.270 45.100 0.005 0.000 0.698 35 G HN 0.155 nan 8.290 nan 0.000 0.521 36 I N 1.112 121.686 120.570 0.006 0.000 2.304 36 I HA 0.290 4.460 4.170 0.000 0.000 0.291 36 I C -1.914 174.207 176.117 0.006 0.000 1.018 36 I CA -2.986 58.319 61.300 0.007 0.000 1.260 36 I CB 0.814 38.819 38.000 0.009 0.000 1.390 36 I HN -0.159 nan 8.210 nan 0.000 0.475 37 P HA 0.123 nan 4.420 nan 0.000 0.267 37 P C -1.966 175.338 177.300 0.007 0.000 1.200 37 P CA -0.897 62.206 63.100 0.006 0.000 0.772 37 P CB 0.118 31.821 31.700 0.006 0.000 0.855 38 P HA -0.153 nan 4.420 nan 0.000 0.220 38 P C 0.620 177.925 177.300 0.009 0.000 1.148 38 P CA 1.383 64.488 63.100 0.007 0.000 0.803 38 P CB -0.060 31.644 31.700 0.007 0.000 0.782 39 D N -0.545 119.860 120.400 0.008 0.000 2.263 39 D HA -0.151 4.489 4.640 0.000 0.000 0.208 39 D C 1.521 177.826 176.300 0.009 0.000 0.971 39 D CA 1.109 55.114 54.000 0.009 0.000 0.867 39 D CB -0.473 40.332 40.800 0.008 0.000 0.929 39 D HN 0.368 nan 8.370 nan 0.000 0.492 40 Q N -0.380 119.425 119.800 0.009 0.000 2.247 40 Q HA 0.152 4.492 4.340 0.000 0.000 0.204 40 Q C 0.016 176.022 176.000 0.011 0.000 0.872 40 Q CA 0.014 55.822 55.803 0.009 0.000 0.951 40 Q CB 0.646 29.389 28.738 0.009 0.000 1.099 40 Q HN 0.292 nan 8.270 nan 0.000 0.501 41 Q N 0.968 120.775 119.800 0.012 0.000 2.293 41 Q HA 0.458 4.798 4.340 0.000 0.000 0.261 41 Q C -0.795 175.214 176.000 0.014 0.000 0.960 41 Q CA -0.440 55.371 55.803 0.013 0.000 0.882 41 Q CB 2.034 30.779 28.738 0.012 0.000 1.275 41 Q HN -0.003 nan 8.270 nan 0.000 0.445 42 R N 3.275 123.785 120.500 0.017 0.000 2.476 42 R HA 0.478 4.818 4.340 0.000 0.000 0.305 42 R C -1.577 174.736 176.300 0.022 0.000 0.965 42 R CA -0.379 55.730 56.100 0.016 0.000 0.867 42 R CB 0.833 31.142 30.300 0.015 0.000 1.176 42 R HN 0.580 nan 8.270 nan 0.000 0.447 43 L N 5.619 126.849 121.223 0.013 0.000 2.317 43 L HA 0.544 4.884 4.340 0.000 0.000 0.281 43 L C -0.489 176.392 176.870 0.019 0.000 1.024 43 L CA -1.055 53.797 54.840 0.020 0.000 0.810 43 L CB 1.772 43.828 42.059 -0.005 0.000 1.240 43 L HN 0.532 nan 8.230 nan 0.000 0.427 44 I N 3.363 123.979 120.570 0.077 0.000 2.465 44 I HA 0.390 4.560 4.170 0.000 0.000 0.291 44 I C -0.865 175.368 176.117 0.193 0.000 1.014 44 I CA -0.432 60.919 61.300 0.084 0.000 1.093 44 I CB 1.789 39.830 38.000 0.067 0.000 1.267 44 I HN 0.366 nan 8.210 nan 0.000 0.431 45 F N 5.497 125.420 119.950 -0.045 0.000 2.539 45 F HA 0.672 5.199 4.527 -0.000 0.000 0.318 45 F C 0.576 176.372 175.800 -0.005 0.000 1.135 45 F CA -0.554 57.441 58.000 -0.008 0.000 0.915 45 F CB 1.688 40.645 39.000 -0.072 0.000 1.176 45 F HN 0.726 nan 8.300 nan 0.000 0.440 46 A N 3.876 126.346 122.820 -0.583 0.000 2.822 46 A HA 0.160 4.480 4.320 0.000 0.000 0.287 46 A C 1.704 179.138 177.584 -0.249 0.000 1.479 46 A CA 1.438 53.145 52.037 -0.550 0.000 0.779 46 A CB -2.197 16.310 19.000 -0.823 0.000 1.022 46 A HN 2.770 nan 8.150 nan 0.000 0.532 47 G N -1.547 107.156 108.800 -0.162 0.000 2.205 47 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 47 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 47 G C 0.100 174.957 174.900 -0.072 0.000 0.980 47 G CA 1.472 46.502 45.100 -0.115 0.000 0.632 47 G HN 2.140 nan 8.290 nan 0.000 0.533 48 K N 0.272 120.637 120.400 -0.058 0.000 2.208 48 K HA 0.691 5.011 4.320 0.000 0.000 0.247 48 K C -0.224 176.357 176.600 -0.032 0.000 0.953 48 K CA -0.904 55.368 56.287 -0.026 0.000 0.837 48 K CB 1.756 34.258 32.500 0.004 0.000 1.131 48 K HN 0.193 nan 8.250 nan 0.000 0.431 49 Q N 2.617 122.404 119.800 -0.023 0.000 2.286 49 Q HA 0.230 4.570 4.340 0.000 0.000 0.257 49 Q C -1.074 174.876 176.000 -0.084 0.000 0.941 49 Q CA -0.531 55.253 55.803 -0.032 0.000 0.912 49 Q CB 0.772 29.510 28.738 -0.001 0.000 1.192 49 Q HN 0.567 nan 8.270 nan 0.000 0.410 50 L N 3.664 124.802 121.223 -0.142 0.000 2.307 50 L HA 0.409 4.749 4.340 0.000 0.000 0.282 50 L C 0.020 176.889 176.870 -0.002 0.000 1.051 50 L CA -0.840 53.839 54.840 -0.269 0.000 0.804 50 L CB 1.291 43.131 42.059 -0.366 0.000 1.197 50 L HN 0.596 nan 8.230 nan 0.000 0.431 51 E N 1.384 121.692 120.200 0.180 0.000 2.248 51 E HA 0.111 4.461 4.350 0.000 0.000 0.272 51 E C -0.074 176.609 176.600 0.138 0.000 1.008 51 E CA -0.529 55.963 56.400 0.153 0.000 0.856 51 E CB 1.541 31.342 29.700 0.169 0.000 1.120 51 E HN 0.449 nan 8.360 nan 0.000 0.397 52 D N 1.634 122.083 120.400 0.081 0.000 2.144 52 D HA -0.089 4.551 4.640 0.000 0.000 0.199 52 D C 1.579 177.913 176.300 0.057 0.000 0.984 52 D CA 1.339 55.375 54.000 0.059 0.000 0.834 52 D CB -0.027 40.795 40.800 0.038 0.000 0.955 52 D HN 0.669 nan 8.370 nan 0.000 0.465 53 G N -0.126 108.705 108.800 0.052 0.000 2.777 53 G HA2 -0.051 3.909 3.960 0.000 0.000 0.211 53 G HA3 -0.051 3.909 3.960 0.000 0.000 0.211 53 G C 0.832 175.747 174.900 0.026 0.000 1.149 53 G CA -0.187 44.932 45.100 0.031 0.000 0.785 53 G HN 0.117 nan 8.290 nan 0.000 0.536 54 R N 0.336 120.868 120.500 0.053 0.000 2.543 54 R HA 0.457 4.797 4.340 0.000 0.000 0.268 54 R C 0.334 176.659 176.300 0.042 0.000 1.067 54 R CA -0.056 56.047 56.100 0.005 0.000 1.142 54 R CB 0.576 30.840 30.300 -0.061 0.000 1.110 54 R HN 0.208 nan 8.270 nan 0.000 0.549 55 T N -2.110 112.431 114.554 -0.022 0.000 2.944 55 T HA 0.268 4.618 4.350 0.000 0.000 0.284 55 T C 1.639 176.375 174.700 0.061 0.000 1.010 55 T CA -0.912 61.194 62.100 0.010 0.000 1.025 55 T CB 0.808 69.661 68.868 -0.024 0.000 1.079 55 T HN 0.454 nan 8.240 nan 0.000 0.516 56 L N 0.892 122.141 121.223 0.044 0.000 2.043 56 L HA -0.124 4.216 4.340 0.000 0.000 0.212 56 L C 3.133 180.010 176.870 0.010 0.000 1.075 56 L CA 1.643 56.498 54.840 0.024 0.000 0.752 56 L CB -0.912 41.116 42.059 -0.051 0.000 0.891 56 L HN 0.838 nan 8.230 nan 0.000 0.432 57 S N -0.401 115.288 115.700 -0.018 0.000 2.368 57 S HA -0.203 4.267 4.470 0.000 0.000 0.225 57 S C 1.590 176.163 174.600 -0.045 0.000 1.030 57 S CA 1.481 59.665 58.200 -0.027 0.000 0.999 57 S CB -0.263 62.918 63.200 -0.032 0.000 0.844 57 S HN 0.418 nan 8.310 nan 0.000 0.459 58 D N 0.075 120.412 120.400 -0.105 0.000 2.149 58 D HA -0.148 4.492 4.640 0.000 0.000 0.194 58 D C 0.930 177.078 176.300 -0.253 0.000 1.001 58 D CA 1.446 55.305 54.000 -0.234 0.000 0.849 58 D CB -0.320 40.222 40.800 -0.430 0.000 0.939 58 D HN 0.623 nan 8.370 nan 0.000 0.449 59 Y N -0.153 120.151 120.300 0.006 0.000 2.493 59 Y HA 0.145 4.695 4.550 0.000 0.000 0.275 59 Y C 0.727 176.672 175.900 0.074 0.000 1.183 59 Y CA -0.330 57.802 58.100 0.052 0.000 1.258 59 Y CB -0.199 38.286 38.460 0.042 0.000 1.108 59 Y HN -0.066 nan 8.280 nan 0.000 0.521 60 N N 1.220 119.998 118.700 0.130 0.000 2.721 60 N HA -0.243 4.497 4.740 0.000 0.000 0.249 60 N C -0.732 174.813 175.510 0.058 0.000 1.072 60 N CA -0.075 53.037 53.050 0.104 0.000 0.710 60 N CB -0.884 37.691 38.487 0.147 0.000 0.993 60 N HN 0.341 nan 8.380 nan 0.000 0.547 61 I N 2.028 122.536 120.570 -0.103 0.000 2.347 61 I HA 0.030 4.200 4.170 0.000 0.000 0.294 61 I C 0.942 176.961 176.117 -0.163 0.000 1.090 61 I CA 0.246 61.332 61.300 -0.355 0.000 1.314 61 I CB 0.729 38.399 38.000 -0.550 0.000 1.423 61 I HN 0.152 nan 8.210 nan 0.000 0.503 62 Q N 5.861 125.610 119.800 -0.085 0.000 2.207 62 Q HA 0.349 4.689 4.340 0.000 0.000 0.237 62 Q C -0.112 175.854 176.000 -0.057 0.000 0.998 62 Q CA -1.144 54.636 55.803 -0.038 0.000 0.951 62 Q CB 1.289 30.039 28.738 0.020 0.000 1.213 62 Q HN 0.483 nan 8.270 nan 0.000 0.499 63 K N 0.416 120.787 120.400 -0.048 0.000 2.469 63 K HA -0.097 4.223 4.320 0.000 0.000 0.274 63 K C -0.464 176.109 176.600 -0.045 0.000 0.983 63 K CA 0.428 56.670 56.287 -0.075 0.000 0.974 63 K CB 0.396 32.863 32.500 -0.056 0.000 0.913 63 K HN 0.686 nan 8.250 nan 0.000 0.493 64 E N -0.368 119.753 120.200 -0.131 0.000 3.370 64 E HA -0.196 4.154 4.350 0.000 0.000 0.291 64 E C -0.778 175.918 176.600 0.159 0.000 0.916 64 E CA 0.866 57.257 56.400 -0.015 0.000 0.981 64 E CB -1.352 28.473 29.700 0.209 0.000 1.498 64 E HN 0.738 nan 8.360 nan 0.000 0.452 65 S N 0.766 116.503 115.700 0.063 0.000 2.563 65 S HA 0.145 4.615 4.470 0.000 0.000 0.284 65 S C 0.307 175.041 174.600 0.223 0.000 1.331 65 S CA 0.256 58.560 58.200 0.173 0.000 1.047 65 S CB 1.122 64.302 63.200 -0.033 0.000 0.859 65 S HN 0.139 nan 8.310 nan 0.000 0.514 66 T N 3.985 118.732 114.554 0.323 0.000 2.771 66 T HA 0.459 4.809 4.350 0.000 0.000 0.281 66 T C -0.141 174.694 174.700 0.225 0.000 0.982 66 T CA -0.510 61.733 62.100 0.239 0.000 0.978 66 T CB 0.287 69.242 68.868 0.145 0.000 0.930 66 T HN 0.330 nan 8.240 nan 0.000 0.447 67 L N 3.393 124.674 121.223 0.097 0.000 2.344 67 L HA 0.509 4.849 4.340 0.000 0.000 0.272 67 L C 0.349 177.178 176.870 -0.069 0.000 1.035 67 L CA -1.073 53.831 54.840 0.107 0.000 0.807 67 L CB 0.945 43.031 42.059 0.045 0.000 1.237 67 L HN 0.550 nan 8.230 nan 0.000 0.442 68 H N 2.590 121.708 119.070 0.080 0.000 2.476 68 H HA 0.297 4.853 4.556 0.000 0.000 0.328 68 H C -0.776 174.571 175.328 0.031 0.000 1.073 68 H CA -0.782 55.295 56.048 0.048 0.000 1.229 68 H CB 2.709 32.491 29.762 0.033 0.000 1.432 68 H HN 0.243 nan 8.280 nan 0.000 0.477 69 L N 4.405 125.688 121.223 0.100 0.000 2.292 69 L HA 0.318 4.658 4.340 0.000 0.000 0.284 69 L C -0.895 176.018 176.870 0.071 0.000 1.065 69 L CA -0.272 54.608 54.840 0.066 0.000 0.806 69 L CB 0.875 42.956 42.059 0.036 0.000 1.175 69 L HN 0.300 nan 8.230 nan 0.000 0.431 70 V N 5.771 125.717 119.914 0.052 0.000 2.823 70 V HA 0.386 4.506 4.120 0.000 0.000 0.312 70 V C -0.174 175.935 176.094 0.026 0.000 1.072 70 V CA -0.880 61.444 62.300 0.039 0.000 0.937 70 V CB 2.026 33.869 31.823 0.033 0.000 1.013 70 V HN 0.686 nan 8.190 nan 0.000 0.430 71 L N 4.375 125.610 121.223 0.020 0.000 2.331 71 L HA 0.473 4.813 4.340 0.000 0.000 0.278 71 L C 0.391 177.268 176.870 0.013 0.000 1.106 71 L CA -0.195 54.654 54.840 0.015 0.000 0.824 71 L CB 0.623 42.689 42.059 0.013 0.000 1.142 71 L HN 0.659 nan 8.230 nan 0.000 0.443 72 R N 6.639 127.146 120.500 0.012 0.000 2.239 72 R HA 0.423 4.763 4.340 0.000 0.000 0.332 72 R C -1.538 174.767 176.300 0.009 0.000 0.988 72 R CA -0.574 55.532 56.100 0.010 0.000 0.859 72 R CB 0.635 30.942 30.300 0.011 0.000 1.148 72 R HN 0.634 nan 8.270 nan 0.000 0.482 73 L N 5.457 126.684 121.223 0.008 0.000 2.307 73 L HA 0.537 4.877 4.340 0.000 0.000 0.284 73 L C 0.281 177.155 176.870 0.006 0.000 1.023 73 L CA -0.798 54.046 54.840 0.007 0.000 0.810 73 L CB 1.849 43.911 42.059 0.006 0.000 1.231 73 L HN 0.594 nan 8.230 nan 0.000 0.423 74 R N 0.713 121.217 120.500 0.006 0.000 2.797 74 R HA 0.651 4.991 4.340 0.000 0.000 0.251 74 R C 0.833 177.136 176.300 0.005 0.000 1.107 74 R CA -0.027 56.076 56.100 0.006 0.000 1.084 74 R CB 1.050 31.353 30.300 0.006 0.000 1.205 74 R HN 0.814 nan 8.270 nan 0.000 0.515 75 G N -0.893 107.910 108.800 0.004 0.000 2.284 75 G HA2 -0.194 3.766 3.960 0.000 0.000 0.247 75 G HA3 -0.194 3.766 3.960 0.000 0.000 0.247 75 G C 0.277 175.179 174.900 0.003 0.000 1.012 75 G CA -0.056 45.046 45.100 0.004 0.000 0.618 75 G HN 1.047 nan 8.290 nan 0.000 0.521 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925