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 3lfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGEE 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 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 K N 3.674 124.098 120.400 0.040 0.000 2.345 2 K HA 0.706 5.037 4.320 0.019 0.000 0.255 2 K C -1.328 175.292 176.600 0.033 0.000 0.934 2 K CA -0.145 56.154 56.287 0.019 0.000 0.801 2 K CB 1.449 33.945 32.500 -0.007 0.000 1.137 2 K HN 0.663 nan 8.250 nan 0.000 0.424 3 E N 2.304 122.519 120.200 0.023 0.000 2.340 3 E HA 0.647 5.008 4.350 0.019 0.000 0.273 3 E C -1.191 175.421 176.600 0.021 0.000 0.891 3 E CA -1.178 55.241 56.400 0.033 0.000 0.757 3 E CB 1.857 31.574 29.700 0.028 0.000 1.231 3 E HN 0.333 nan 8.360 nan 0.000 0.439 4 V N -1.394 118.538 119.914 0.029 0.000 3.087 4 V HA 0.673 4.805 4.120 0.019 0.000 0.306 4 V C -0.812 175.301 176.094 0.032 0.000 1.187 4 V CA -0.632 61.682 62.300 0.023 0.000 0.999 4 V CB 1.743 33.575 31.823 0.015 0.000 1.049 4 V HN 0.759 nan 8.190 nan 0.000 0.431 5 T N 4.735 119.304 114.554 0.025 0.000 2.823 5 T HA 0.817 5.179 4.350 0.019 0.000 0.279 5 T C -0.633 174.084 174.700 0.027 0.000 0.998 5 T CA -0.187 61.930 62.100 0.028 0.000 0.994 5 T CB 1.158 70.037 68.868 0.019 0.000 0.960 5 T HN 0.962 nan 8.240 nan 0.000 0.448 6 I N 1.706 122.296 120.570 0.034 0.000 2.775 6 I HA 0.361 4.543 4.170 0.019 0.000 0.295 6 I C -0.941 175.198 176.117 0.037 0.000 1.287 6 I CA -0.747 60.573 61.300 0.034 0.000 1.029 6 I CB 2.201 40.226 38.000 0.040 0.000 1.282 6 I HN 0.573 nan 8.210 nan 0.000 0.426 7 E N 7.010 127.229 120.200 0.032 0.000 2.289 7 E HA 0.285 4.647 4.350 0.019 0.000 0.278 7 E C -0.998 175.632 176.600 0.051 0.000 1.032 7 E CA -0.684 55.737 56.400 0.035 0.000 0.854 7 E CB 0.921 30.638 29.700 0.029 0.000 1.046 7 E HN 0.374 nan 8.360 nan 0.000 0.409 8 I N 5.485 126.091 120.570 0.059 0.000 2.322 8 I HA 0.079 4.260 4.170 0.019 0.000 0.292 8 I C 0.731 176.903 176.117 0.092 0.000 1.060 8 I CA 0.286 61.644 61.300 0.097 0.000 1.309 8 I CB 0.774 38.825 38.000 0.084 0.000 1.415 8 I HN 0.646 nan 8.210 nan 0.000 0.492 9 K N 4.144 124.608 120.400 0.108 0.000 2.355 9 K HA 0.099 4.430 4.320 0.019 0.000 0.198 9 K C 0.562 177.219 176.600 0.096 0.000 1.039 9 K CA -0.179 56.157 56.287 0.082 0.000 1.075 9 K CB 0.398 32.933 32.500 0.059 0.000 0.870 9 K HN 0.646 nan 8.250 nan 0.000 0.540 10 N N 1.545 120.335 118.700 0.149 0.000 2.467 10 N HA -0.032 4.720 4.740 0.019 0.000 0.262 10 N C 0.567 176.128 175.510 0.085 0.000 1.234 10 N CA -0.070 53.067 53.050 0.145 0.000 0.952 10 N CB 1.347 39.988 38.487 0.257 0.000 1.158 10 N HN -0.148 nan 8.380 nan 0.000 0.463 11 K N -0.098 120.339 120.400 0.061 0.000 2.044 11 K HA -0.179 4.153 4.320 0.019 0.000 0.210 11 K C 1.391 178.004 176.600 0.022 0.000 1.049 11 K CA 2.188 58.495 56.287 0.034 0.000 0.927 11 K CB -0.353 32.161 32.500 0.025 0.000 0.713 11 K HN 0.825 nan 8.250 nan 0.000 0.443 12 T N -2.452 112.113 114.554 0.017 0.000 3.107 12 T HA 0.269 4.631 4.350 0.019 0.000 0.249 12 T C 1.064 175.819 174.700 0.091 0.000 1.096 12 T CA 0.251 62.365 62.100 0.022 0.000 1.012 12 T CB -0.087 68.784 68.868 0.005 0.000 0.977 12 T HN 0.513 nan 8.240 nan 0.000 0.527 13 G N 2.394 111.226 108.800 0.053 0.000 2.582 13 G HA2 -0.254 3.718 3.960 0.019 0.000 0.288 13 G HA3 -0.254 3.718 3.960 0.019 0.000 0.288 13 G C -0.098 174.737 174.900 -0.108 0.000 1.247 13 G CA 0.002 45.127 45.100 0.042 0.000 0.972 13 G HN 0.646 nan 8.290 nan 0.000 0.557 14 L N 1.912 123.003 121.223 -0.221 0.000 2.536 14 L HA 0.481 4.833 4.340 0.019 0.000 0.242 14 L C 0.317 176.785 176.870 -0.670 0.000 1.280 14 L CA -0.218 54.349 54.840 -0.455 0.000 1.221 14 L CB -0.537 41.213 42.059 -0.514 0.000 1.449 14 L HN 0.509 nan 8.230 nan 0.000 0.405 15 H N -0.219 118.730 119.070 -0.202 0.000 2.985 15 H HA 0.760 5.327 4.556 0.018 0.000 0.360 15 H C 0.461 175.701 175.328 -0.146 0.000 1.221 15 H CA 0.115 56.080 56.048 -0.139 0.000 1.121 15 H CB 1.539 31.243 29.762 -0.097 0.000 1.854 15 H HN 0.365 nan 8.280 nan 0.000 0.551 16 A N 0.591 123.434 122.820 0.038 0.000 5.700 16 A HA -0.359 3.972 4.320 0.019 0.000 0.288 16 A C 1.833 179.385 177.584 -0.054 0.000 2.009 16 A CA 1.701 53.733 52.037 -0.008 0.000 0.716 16 A CB -1.305 17.691 19.000 -0.007 0.000 1.208 16 A HN 0.928 nan 8.150 nan 0.000 0.371 17 R N 0.469 120.937 120.500 -0.053 0.000 2.081 17 R HA -0.060 4.292 4.340 0.019 0.000 0.235 17 R C -0.685 175.548 176.300 -0.112 0.000 1.131 17 R CA 1.966 58.037 56.100 -0.048 0.000 0.960 17 R CB -1.177 29.117 30.300 -0.011 0.000 0.856 17 R HN 0.571 nan 8.270 nan 0.000 0.436 18 P HA -0.152 nan 4.420 nan 0.000 0.216 18 P C 0.752 177.732 177.300 -0.533 0.000 1.150 18 P CA 2.076 64.733 63.100 -0.738 0.000 0.843 18 P CB -0.072 30.927 31.700 -1.168 0.000 0.787 19 A N -0.183 122.446 122.820 -0.318 0.000 1.902 19 A HA -0.121 4.210 4.320 0.019 0.000 0.217 19 A C 2.314 179.898 177.584 0.000 0.000 1.181 19 A CA 2.102 54.037 52.037 -0.169 0.000 0.623 19 A CB -1.573 17.319 19.000 -0.180 0.000 0.818 19 A HN 0.200 nan 8.150 nan 0.000 0.443 20 A N -0.163 122.652 122.820 -0.009 0.000 1.902 20 A HA -0.029 4.303 4.320 0.019 0.000 0.217 20 A C 2.158 179.795 177.584 0.089 0.000 1.181 20 A CA 1.480 53.541 52.037 0.039 0.000 0.623 20 A CB -0.628 18.383 19.000 0.019 0.000 0.818 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 L N -2.171 119.120 121.223 0.114 0.000 2.046 21 L HA -0.158 4.194 4.340 0.019 0.000 0.208 21 L C 2.475 179.506 176.870 0.269 0.000 1.077 21 L CA 1.597 56.555 54.840 0.197 0.000 0.747 21 L CB -0.603 41.641 42.059 0.309 0.000 0.896 21 L HN 0.491 nan 8.230 nan 0.000 0.432 22 F N 0.965 121.036 119.950 0.202 0.000 2.075 22 F HA -0.237 4.299 4.527 0.016 0.000 0.297 22 F C 2.461 178.327 175.800 0.110 0.000 1.113 22 F CA 2.082 60.214 58.000 0.220 0.000 1.218 22 F CB -0.225 38.892 39.000 0.195 0.000 0.984 22 F HN -0.075 nan 8.300 nan 0.000 0.472 23 V N -1.452 118.620 119.914 0.262 0.000 2.427 23 V HA -0.227 3.905 4.120 0.019 0.000 0.248 23 V C 2.129 178.236 176.094 0.022 0.000 1.051 23 V CA 1.635 64.008 62.300 0.122 0.000 1.048 23 V CB -1.070 30.827 31.823 0.124 0.000 0.666 23 V HN 0.365 nan 8.190 nan 0.000 0.456 24 Q N 0.793 120.614 119.800 0.035 0.000 2.119 24 Q HA -0.101 4.250 4.340 0.019 0.000 0.201 24 Q C 2.415 178.401 176.000 -0.022 0.000 0.972 24 Q CA 2.384 58.189 55.803 0.004 0.000 0.847 24 Q CB -0.971 27.777 28.738 0.017 0.000 0.903 24 Q HN 0.751 nan 8.270 nan 0.000 0.433 25 T N 1.286 115.831 114.554 -0.014 0.000 2.737 25 T HA -0.068 4.293 4.350 0.019 0.000 0.265 25 T C 1.852 176.580 174.700 0.046 0.000 1.038 25 T CA 1.381 63.481 62.100 -0.001 0.000 1.144 25 T CB -0.232 68.636 68.868 0.000 0.000 0.866 25 T HN 0.399 nan 8.240 nan 0.000 0.434 26 A N 1.363 124.136 122.820 -0.078 0.000 1.933 26 A HA -0.083 4.248 4.320 0.019 0.000 0.218 26 A C 2.512 180.136 177.584 0.067 0.000 1.175 26 A CA 1.779 53.797 52.037 -0.031 0.000 0.628 26 A CB -0.764 18.102 19.000 -0.225 0.000 0.814 26 A HN 0.438 nan 8.150 nan 0.000 0.444 27 S N -0.397 115.293 115.700 -0.016 0.000 2.507 27 S HA -0.067 4.415 4.470 0.019 0.000 0.235 27 S C 1.582 176.121 174.600 -0.101 0.000 0.988 27 S CA 1.135 59.310 58.200 -0.042 0.000 0.944 27 S CB -0.145 63.028 63.200 -0.045 0.000 0.762 27 S HN 0.626 nan 8.310 nan 0.000 0.526 28 K N 0.170 120.445 120.400 -0.208 0.000 2.439 28 K HA 0.074 4.406 4.320 0.019 0.000 0.197 28 K C -0.470 175.746 176.600 -0.640 0.000 1.041 28 K CA 0.536 56.535 56.287 -0.480 0.000 0.970 28 K CB 0.062 32.130 32.500 -0.720 0.000 0.773 28 K HN 0.279 nan 8.250 nan 0.000 0.479 29 F N -0.496 119.406 119.950 -0.079 0.000 2.458 29 F HA 0.095 4.632 4.527 0.017 0.000 0.330 29 F C 1.517 177.270 175.800 -0.077 0.000 1.082 29 F CA -0.929 57.026 58.000 -0.076 0.000 0.995 29 F CB 1.673 40.621 39.000 -0.085 0.000 1.170 29 F HN -0.160 nan 8.300 nan 0.000 0.478 30 S N -0.731 115.037 115.700 0.113 0.000 2.461 30 S HA -0.006 4.476 4.470 0.019 0.000 0.228 30 S C 0.755 175.365 174.600 0.017 0.000 1.005 30 S CA 0.001 58.223 58.200 0.037 0.000 0.942 30 S CB -0.422 62.793 63.200 0.026 0.000 0.776 30 S HN 0.440 nan 8.310 nan 0.000 0.514 31 S N 2.361 118.082 115.700 0.034 0.000 2.566 31 S HA 0.101 4.583 4.470 0.019 0.000 0.280 31 S C 0.145 174.669 174.600 -0.127 0.000 1.343 31 S CA -0.272 57.910 58.200 -0.030 0.000 1.036 31 S CB 0.265 63.442 63.200 -0.039 0.000 0.866 31 S HN 0.534 nan 8.310 nan 0.000 0.526 32 Q N 1.191 120.863 119.800 -0.214 0.000 2.304 32 Q HA 0.389 4.740 4.340 0.019 0.000 0.260 32 Q C -0.599 174.955 176.000 -0.744 0.000 0.965 32 Q CA 0.398 55.874 55.803 -0.544 0.000 0.898 32 Q CB 0.480 28.816 28.738 -0.670 0.000 1.196 32 Q HN 0.503 nan 8.270 nan 0.000 0.402 33 I N 1.855 121.950 120.570 -0.792 0.000 2.545 33 I HA 0.463 4.645 4.170 0.019 0.000 0.292 33 I C -0.696 175.112 176.117 -0.515 0.000 1.040 33 I CA -0.816 60.198 61.300 -0.477 0.000 1.068 33 I CB 1.598 39.464 38.000 -0.222 0.000 1.251 33 I HN 0.429 nan 8.210 nan 0.000 0.424 34 W N 4.568 125.898 121.300 0.050 0.000 2.864 34 W HA 0.670 5.334 4.660 0.007 0.000 0.343 34 W C -1.141 175.433 176.519 0.092 0.000 1.109 34 W CA -0.806 56.578 57.345 0.065 0.000 1.192 34 W CB 2.102 31.586 29.460 0.040 0.000 1.426 34 W HN 0.038 nan 8.180 nan 0.000 0.529 35 V N 1.141 121.249 119.914 0.324 0.000 2.604 35 V HA 0.376 4.508 4.120 0.019 0.000 0.305 35 V C -0.453 175.734 176.094 0.155 0.000 1.043 35 V CA -0.873 61.556 62.300 0.215 0.000 0.888 35 V CB 1.966 33.877 31.823 0.147 0.000 0.995 35 V HN 0.542 nan 8.190 nan 0.000 0.429 36 E N 3.622 123.885 120.200 0.104 0.000 2.248 36 E HA 0.653 5.015 4.350 0.019 0.000 0.267 36 E C -1.295 175.326 176.600 0.034 0.000 0.877 36 E CA -0.813 55.623 56.400 0.061 0.000 0.759 36 E CB 2.202 31.927 29.700 0.041 0.000 1.182 36 E HN 0.662 nan 8.360 nan 0.000 0.418 37 K N 3.372 123.785 120.400 0.022 0.000 2.525 37 K HA 0.173 4.504 4.320 0.019 0.000 0.254 37 K C -1.399 175.206 176.600 0.009 0.000 0.934 37 K CA -0.510 55.784 56.287 0.012 0.000 0.802 37 K CB 1.112 33.615 32.500 0.005 0.000 1.295 37 K HN 0.597 nan 8.250 nan 0.000 0.433 38 D N 2.003 122.407 120.400 0.007 0.000 2.697 38 D HA -0.251 4.400 4.640 0.019 0.000 0.235 38 D C 0.038 176.340 176.300 0.003 0.000 1.167 38 D CA 1.893 55.895 54.000 0.004 0.000 0.656 38 D CB -1.835 38.968 40.800 0.005 0.000 1.025 38 D HN 1.056 nan 8.370 nan 0.000 0.419 39 N N -0.834 117.866 118.700 -0.000 0.000 2.747 39 N HA -0.314 4.438 4.740 0.019 0.000 0.249 39 N C 0.211 175.721 175.510 -0.000 0.000 1.107 39 N CA 1.908 54.956 53.050 -0.004 0.000 0.707 39 N CB -1.633 36.851 38.487 -0.005 0.000 1.054 39 N HN 0.722 nan 8.380 nan 0.000 0.555 40 K N -0.370 120.034 120.400 0.006 0.000 2.541 40 K HA 0.521 4.853 4.320 0.019 0.000 0.250 40 K C -1.351 175.266 176.600 0.029 0.000 0.950 40 K CA -0.626 55.671 56.287 0.016 0.000 0.805 40 K CB 1.145 33.655 32.500 0.017 0.000 1.166 40 K HN 0.380 nan 8.250 nan 0.000 0.430 41 K N 3.908 124.332 120.400 0.040 0.000 2.323 41 K HA 0.441 4.773 4.320 0.019 0.000 0.259 41 K C -0.993 175.694 176.600 0.146 0.000 0.947 41 K CA -0.781 55.553 56.287 0.078 0.000 0.819 41 K CB 1.577 34.084 32.500 0.012 0.000 1.109 41 K HN 0.449 nan 8.250 nan 0.000 0.429 42 V N 0.517 120.551 119.914 0.200 0.000 3.102 42 V HA 0.515 4.647 4.120 0.019 0.000 0.312 42 V C -0.817 175.418 176.094 0.235 0.000 1.135 42 V CA -1.210 61.205 62.300 0.192 0.000 1.022 42 V CB 1.759 33.644 31.823 0.103 0.000 1.056 42 V HN 0.816 nan 8.190 nan 0.000 0.436 43 N N 1.822 120.602 118.700 0.134 0.000 2.431 43 N HA 0.338 5.090 4.740 0.019 0.000 0.265 43 N C 1.037 176.567 175.510 0.033 0.000 1.184 43 N CA 0.549 53.594 53.050 -0.007 0.000 0.943 43 N CB 1.530 39.996 38.487 -0.034 0.000 1.080 43 N HN 1.063 nan 8.380 nan 0.000 0.477 44 A N 4.533 127.370 122.820 0.029 0.000 2.125 44 A HA -0.114 4.218 4.320 0.019 0.000 0.219 44 A C 1.632 179.294 177.584 0.130 0.000 1.156 44 A CA 1.251 53.402 52.037 0.190 0.000 0.671 44 A CB -0.153 18.943 19.000 0.160 0.000 0.794 44 A HN 0.789 nan 8.150 nan 0.000 0.459 45 K N -0.225 120.181 120.400 0.009 0.000 2.444 45 K HA 0.097 4.429 4.320 0.019 0.000 0.193 45 K C 0.376 176.989 176.600 0.023 0.000 1.024 45 K CA 0.316 56.603 56.287 0.000 0.000 1.077 45 K CB 0.240 32.712 32.500 -0.048 0.000 0.833 45 K HN 0.280 nan 8.250 nan 0.000 0.517 46 S N 1.108 116.831 115.700 0.038 0.000 2.438 46 S HA 0.169 4.651 4.470 0.019 0.000 0.316 46 S C 0.844 175.468 174.600 0.040 0.000 1.084 46 S CA -0.634 57.585 58.200 0.031 0.000 1.107 46 S CB 0.642 63.857 63.200 0.024 0.000 0.981 46 S HN 0.157 nan 8.310 nan 0.000 0.466 47 I N 6.321 126.910 120.570 0.030 0.000 2.286 47 I HA -0.108 4.074 4.170 0.019 0.000 0.248 47 I C 1.996 178.115 176.117 0.004 0.000 1.115 47 I CA 1.768 63.079 61.300 0.018 0.000 1.392 47 I CB -0.262 37.746 38.000 0.014 0.000 1.065 47 I HN 0.808 nan 8.210 nan 0.000 0.418 48 M N -0.408 119.198 119.600 0.010 0.000 2.117 48 M HA -0.111 4.381 4.480 0.019 0.000 0.262 48 M C 2.237 178.543 176.300 0.009 0.000 1.065 48 M CA 1.771 57.076 55.300 0.009 0.000 1.114 48 M CB -1.026 31.582 32.600 0.013 0.000 1.361 48 M HN 0.422 nan 8.290 nan 0.000 0.408 49 G N 0.846 109.657 108.800 0.018 0.000 2.433 49 G HA2 -0.187 3.785 3.960 0.019 0.000 0.216 49 G HA3 -0.187 3.785 3.960 0.019 0.000 0.216 49 G C 1.375 176.277 174.900 0.004 0.000 1.186 49 G CA 0.535 45.650 45.100 0.026 0.000 0.779 49 G HN 0.260 nan 8.290 nan 0.000 0.543 50 I N 1.081 121.644 120.570 -0.012 0.000 2.208 50 I HA -0.132 4.050 4.170 0.019 0.000 0.245 50 I C 2.880 178.921 176.117 -0.128 0.000 1.097 50 I CA 1.091 62.341 61.300 -0.083 0.000 1.363 50 I CB -0.849 37.090 38.000 -0.102 0.000 1.051 50 I HN 0.174 nan 8.210 nan 0.000 0.413 51 M N 0.510 120.055 119.600 -0.092 0.000 2.159 51 M HA -0.149 4.343 4.480 0.019 0.000 0.263 51 M C 2.544 178.833 176.300 -0.018 0.000 1.063 51 M CA 1.883 57.141 55.300 -0.071 0.000 1.110 51 M CB -1.440 31.151 32.600 -0.014 0.000 1.374 51 M HN 0.408 nan 8.290 nan 0.000 0.411 52 S N 0.310 116.005 115.700 -0.008 0.000 2.442 52 S HA -0.115 4.367 4.470 0.019 0.000 0.236 52 S C 1.864 176.468 174.600 0.007 0.000 1.007 52 S CA 0.747 58.952 58.200 0.009 0.000 0.965 52 S CB -0.610 62.598 63.200 0.014 0.000 0.773 52 S HN 0.348 nan 8.310 nan 0.000 0.504 53 L N 1.997 123.211 121.223 -0.014 0.000 2.291 53 L HA 0.315 4.666 4.340 0.019 0.000 0.214 53 L C 1.552 178.419 176.870 -0.005 0.000 1.120 53 L CA 1.142 55.973 54.840 -0.015 0.000 0.799 53 L CB -1.213 40.823 42.059 -0.038 0.000 0.925 53 L HN 0.606 nan 8.230 nan 0.000 0.446 54 G N 0.320 109.125 108.800 0.008 0.000 2.359 54 G HA2 -0.213 3.758 3.960 0.019 0.000 0.298 54 G HA3 -0.213 3.758 3.960 0.019 0.000 0.298 54 G C -0.045 174.908 174.900 0.089 0.000 1.030 54 G CA 0.302 45.459 45.100 0.094 0.000 1.149 54 G HN 0.155 nan 8.290 nan 0.000 0.512 55 V N 1.252 121.177 119.914 0.019 0.000 2.368 55 V HA 0.514 4.646 4.120 0.019 0.000 0.266 55 V C 0.826 176.984 176.094 0.107 0.000 1.045 55 V CA 0.032 62.333 62.300 0.002 0.000 0.899 55 V CB 1.262 33.016 31.823 -0.115 0.000 1.006 55 V HN 0.559 nan 8.190 nan 0.000 0.470 56 S N 3.186 118.944 115.700 0.096 0.000 2.745 56 S HA 0.402 4.884 4.470 0.019 0.000 0.292 56 S C -0.116 174.516 174.600 0.054 0.000 1.133 56 S CA -0.616 57.637 58.200 0.089 0.000 0.998 56 S CB 1.283 64.507 63.200 0.041 0.000 1.087 56 S HN 0.822 nan 8.310 nan 0.000 0.551 57 Q N -0.069 119.759 119.800 0.046 0.000 2.283 57 Q HA 0.279 4.631 4.340 0.019 0.000 0.301 57 Q C 1.104 177.124 176.000 0.033 0.000 1.063 57 Q CA 1.192 57.020 55.803 0.042 0.000 0.952 57 Q CB -0.190 28.569 28.738 0.034 0.000 1.166 57 Q HN 1.043 nan 8.270 nan 0.000 0.381 58 G N 3.173 111.994 108.800 0.036 0.000 2.217 58 G HA2 -0.251 3.720 3.960 0.019 0.000 0.246 58 G HA3 -0.251 3.720 3.960 0.019 0.000 0.246 58 G C -0.156 174.758 174.900 0.024 0.000 0.990 58 G CA 0.081 45.197 45.100 0.028 0.000 0.627 58 G HN 0.664 nan 8.290 nan 0.000 0.522 59 N N 0.250 118.965 118.700 0.025 0.000 2.518 59 N HA 0.455 5.207 4.740 0.019 0.000 0.266 59 N C 0.173 175.695 175.510 0.020 0.000 1.196 59 N CA 0.048 53.110 53.050 0.019 0.000 0.947 59 N CB 1.565 40.062 38.487 0.016 0.000 1.098 59 N HN 0.191 nan 8.380 nan 0.000 0.450 60 V N 2.309 122.234 119.914 0.017 0.000 2.394 60 V HA 0.430 4.562 4.120 0.019 0.000 0.282 60 V C 0.297 176.401 176.094 0.018 0.000 1.031 60 V CA -0.697 61.614 62.300 0.019 0.000 0.881 60 V CB 1.299 33.132 31.823 0.017 0.000 0.982 60 V HN 0.471 nan 8.190 nan 0.000 0.451 61 V N 2.216 122.144 119.914 0.024 0.000 3.046 61 V HA 0.705 4.837 4.120 0.019 0.000 0.316 61 V C -0.547 175.573 176.094 0.043 0.000 1.104 61 V CA -1.153 61.163 62.300 0.028 0.000 1.006 61 V CB 1.969 33.803 31.823 0.019 0.000 1.058 61 V HN 0.810 nan 8.190 nan 0.000 0.440 62 K N 2.545 122.976 120.400 0.051 0.000 2.265 62 K HA 0.654 4.986 4.320 0.019 0.000 0.267 62 K C -1.303 175.356 176.600 0.098 0.000 0.994 62 K CA -0.670 55.652 56.287 0.059 0.000 0.860 62 K CB 1.249 33.773 32.500 0.040 0.000 1.099 62 K HN 0.829 nan 8.250 nan 0.000 0.448 63 L N 3.240 124.528 121.223 0.109 0.000 2.325 63 L HA 0.437 4.788 4.340 0.019 0.000 0.279 63 L C -0.175 176.775 176.870 0.134 0.000 1.054 63 L CA -0.640 54.288 54.840 0.148 0.000 0.804 63 L CB 1.728 43.869 42.059 0.138 0.000 1.200 63 L HN 0.782 nan 8.230 nan 0.000 0.436 64 S N 1.441 117.261 115.700 0.201 0.000 2.541 64 S HA 0.916 5.398 4.470 0.019 0.000 0.271 64 S C -0.974 173.801 174.600 0.292 0.000 1.133 64 S CA -0.749 57.581 58.200 0.217 0.000 0.876 64 S CB 2.330 65.656 63.200 0.211 0.000 1.105 64 S HN 0.794 nan 8.310 nan 0.000 0.470 65 A N 1.091 124.034 122.820 0.204 0.000 2.449 65 A HA 0.835 5.166 4.320 0.019 0.000 0.302 65 A C -0.955 176.734 177.584 0.175 0.000 1.048 65 A CA -0.579 51.538 52.037 0.133 0.000 0.708 65 A CB 1.701 20.682 19.000 -0.031 0.000 1.274 65 A HN 0.933 nan 8.150 nan 0.000 0.410 66 E N 1.575 121.886 120.200 0.186 0.000 2.244 66 E HA 0.584 4.946 4.350 0.019 0.000 0.260 66 E C -0.110 176.540 176.600 0.083 0.000 0.884 66 E CA -0.011 56.497 56.400 0.179 0.000 0.777 66 E CB 1.575 31.474 29.700 0.331 0.000 1.197 66 E HN 1.623 nan 8.360 nan 0.000 0.416 67 G N 3.167 111.999 108.800 0.054 0.000 2.345 67 G HA2 -0.077 3.895 3.960 0.019 0.000 0.285 67 G HA3 -0.077 3.895 3.960 0.019 0.000 0.285 67 G C -0.308 174.608 174.900 0.027 0.000 1.297 67 G CA -0.399 44.722 45.100 0.035 0.000 0.875 67 G HN 0.458 nan 8.290 nan 0.000 0.506 68 D N 0.228 120.645 120.400 0.029 0.000 2.264 68 D HA 0.034 4.685 4.640 0.019 0.000 0.208 68 D C 1.165 177.484 176.300 0.032 0.000 0.966 68 D CA 1.759 55.776 54.000 0.028 0.000 0.864 68 D CB 0.123 40.940 40.800 0.028 0.000 0.933 68 D HN 0.520 nan 8.370 nan 0.000 0.499 69 D N -0.363 120.062 120.400 0.042 0.000 2.696 69 D HA -0.035 4.617 4.640 0.019 0.000 0.269 69 D C 1.217 177.492 176.300 -0.041 0.000 1.319 69 D CA -0.132 53.898 54.000 0.050 0.000 0.826 69 D CB -0.533 40.374 40.800 0.179 0.000 1.086 69 D HN 0.299 nan 8.370 nan 0.000 0.481 70 E N 0.266 120.439 120.200 -0.044 0.000 2.110 70 E HA -0.274 4.088 4.350 0.019 0.000 0.193 70 E C 1.789 178.314 176.600 -0.125 0.000 0.988 70 E CA 1.574 57.925 56.400 -0.082 0.000 0.804 70 E CB -0.484 29.205 29.700 -0.019 0.000 0.745 70 E HN 0.310 nan 8.360 nan 0.000 0.458 71 E N 1.924 122.072 120.200 -0.086 0.000 2.051 71 E HA -0.224 4.137 4.350 0.019 0.000 0.192 71 E C 1.817 178.330 176.600 -0.144 0.000 0.991 71 E CA 1.599 57.947 56.400 -0.087 0.000 0.799 71 E CB -0.735 28.937 29.700 -0.046 0.000 0.748 71 E HN 0.471 nan 8.360 nan 0.000 0.449 72 E N 0.295 120.404 120.200 -0.152 0.000 2.077 72 E HA 0.051 4.413 4.350 0.019 0.000 0.193 72 E C 2.288 178.541 176.600 -0.579 0.000 0.989 72 E CA 1.307 57.597 56.400 -0.183 0.000 0.800 72 E CB -0.390 29.320 29.700 0.017 0.000 0.746 72 E HN 0.555 nan 8.360 nan 0.000 0.452 73 A N 0.996 123.258 122.820 -0.931 0.000 1.877 73 A HA -0.176 4.156 4.320 0.019 0.000 0.216 73 A C 2.130 179.298 177.584 -0.694 0.000 1.186 73 A CA 1.251 52.399 52.037 -1.482 0.000 0.620 73 A CB -0.513 17.924 19.000 -0.937 0.000 0.822 73 A HN 0.146 nan 8.150 nan 0.000 0.443 74 I N -0.040 120.301 120.570 -0.381 0.000 2.252 74 I HA -0.198 3.984 4.170 0.019 0.000 0.245 74 I C 2.396 178.412 176.117 -0.169 0.000 1.102 74 I CA 1.870 63.046 61.300 -0.206 0.000 1.385 74 I CB -1.072 36.861 38.000 -0.112 0.000 1.064 74 I HN 0.464 nan 8.210 nan 0.000 0.414 75 K N 1.196 121.493 120.400 -0.171 0.000 2.057 75 K HA -0.161 4.170 4.320 0.019 0.000 0.207 75 K C 2.204 178.742 176.600 -0.102 0.000 1.049 75 K CA 1.537 57.758 56.287 -0.109 0.000 0.931 75 K CB 0.035 32.486 32.500 -0.081 0.000 0.714 75 K HN 0.231 nan 8.250 nan 0.000 0.440 76 A N 1.291 124.027 122.820 -0.139 0.000 1.877 76 A HA -0.131 4.201 4.320 0.019 0.000 0.216 76 A C 2.113 179.650 177.584 -0.079 0.000 1.186 76 A CA 1.351 53.358 52.037 -0.050 0.000 0.620 76 A CB -0.587 18.467 19.000 0.091 0.000 0.822 76 A HN 0.315 nan 8.150 nan 0.000 0.443 77 L N -0.710 120.429 121.223 -0.140 0.000 2.056 77 L HA -0.128 4.223 4.340 0.019 0.000 0.207 77 L C 2.518 179.350 176.870 -0.063 0.000 1.078 77 L CA 0.833 55.596 54.840 -0.127 0.000 0.749 77 L CB -0.569 41.381 42.059 -0.182 0.000 0.901 77 L HN 0.229 nan 8.230 nan 0.000 0.433 78 V N -0.061 119.818 119.914 -0.058 0.000 2.287 78 V HA -0.314 3.817 4.120 0.019 0.000 0.248 78 V C 2.148 178.197 176.094 -0.074 0.000 1.053 78 V CA 2.013 64.286 62.300 -0.045 0.000 1.027 78 V CB -0.499 31.302 31.823 -0.037 0.000 0.646 78 V HN 0.435 nan 8.190 nan 0.000 0.447 79 D N -0.315 120.039 120.400 -0.076 0.000 2.117 79 D HA -0.148 4.503 4.640 0.019 0.000 0.197 79 D C 1.942 178.164 176.300 -0.129 0.000 0.987 79 D CA 1.142 55.095 54.000 -0.079 0.000 0.829 79 D CB -0.315 40.453 40.800 -0.052 0.000 0.961 79 D HN 0.344 nan 8.370 nan 0.000 0.460 80 L N 0.727 121.851 121.223 -0.165 0.000 2.017 80 L HA -0.095 4.257 4.340 0.019 0.000 0.208 80 L C 2.137 178.658 176.870 -0.582 0.000 1.073 80 L CA 1.366 56.029 54.840 -0.296 0.000 0.745 80 L CB -0.458 41.460 42.059 -0.234 0.000 0.894 80 L HN -0.010 nan 8.230 nan 0.000 0.432 81 I N -0.582 119.692 120.570 -0.494 0.000 2.226 81 I HA -0.269 3.913 4.170 0.019 0.000 0.245 81 I C 2.251 178.219 176.117 -0.249 0.000 1.100 81 I CA 1.373 62.391 61.300 -0.471 0.000 1.374 81 I CB -0.327 37.603 38.000 -0.116 0.000 1.057 81 I HN 0.351 nan 8.210 nan 0.000 0.413 82 E N 0.188 120.294 120.200 -0.158 0.000 2.347 82 E HA -0.139 4.223 4.350 0.019 0.000 0.196 82 E C 1.941 178.494 176.600 -0.080 0.000 1.008 82 E CA 1.204 57.553 56.400 -0.085 0.000 0.852 82 E CB -0.008 29.658 29.700 -0.056 0.000 0.783 82 E HN 0.476 nan 8.360 nan 0.000 0.505 83 S N 0.463 116.090 115.700 -0.122 0.000 2.593 83 S HA 0.044 4.526 4.470 0.019 0.000 0.217 83 S C 0.528 175.097 174.600 -0.052 0.000 0.966 83 S CA -0.188 57.965 58.200 -0.078 0.000 0.914 83 S CB -0.140 63.014 63.200 -0.078 0.000 0.776 83 S HN 0.109 nan 8.310 nan 0.000 0.523 84 K N 0.365 120.720 120.400 -0.074 0.000 3.035 84 K HA -0.216 4.115 4.320 0.019 0.000 0.262 84 K C -0.618 176.117 176.600 0.225 0.000 1.024 84 K CA 0.681 57.014 56.287 0.076 0.000 0.748 84 K CB -2.516 30.046 32.500 0.104 0.000 1.247 84 K HN 0.512 nan 8.250 nan 0.000 0.482 85 F N -1.676 118.303 119.950 0.049 0.000 3.093 85 F HA -0.285 4.254 4.527 0.021 0.000 0.287 85 F C 1.282 177.105 175.800 0.038 0.000 0.882 85 F CA 1.477 59.508 58.000 0.051 0.000 1.063 85 F CB -2.058 36.978 39.000 0.060 0.000 1.097 85 F HN 0.517 nan 8.300 nan 0.000 0.604 86 G N -0.661 108.208 108.800 0.115 0.000 2.157 86 G HA2 -0.276 3.696 3.960 0.019 0.000 0.248 86 G HA3 -0.276 3.696 3.960 0.019 0.000 0.248 86 G C -0.009 174.940 174.900 0.081 0.000 0.979 86 G CA 0.177 45.327 45.100 0.083 0.000 0.650 86 G HN 0.533 nan 8.290 nan 0.000 0.529 87 E N 0.684 120.944 120.200 0.101 0.000 2.204 87 E HA 0.621 4.982 4.350 0.019 0.000 0.276 87 E C 0.518 177.155 176.600 0.062 0.000 0.974 87 E CA 0.132 56.582 56.400 0.083 0.000 0.815 87 E CB 1.126 30.888 29.700 0.103 0.000 1.119 87 E HN 0.539 nan 8.360 nan 0.000 0.393 88 E N 0.000 120.228 120.200 0.046 0.000 2.725 88 E HA 0.000 4.362 4.350 0.019 0.000 0.291 88 E CA 0.000 56.421 56.400 0.035 0.000 0.976 88 E CB 0.000 29.716 29.700 0.027 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440