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 3mr8_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 4.821 123.517 118.700 -0.006 0.000 2.386 9 N HA -0.009 4.731 4.740 -0.000 0.000 0.273 9 N C -0.495 175.013 175.510 -0.004 0.000 1.331 9 N CA 0.410 53.456 53.050 -0.006 0.000 0.891 9 N CB 0.695 39.180 38.487 -0.003 0.000 1.139 9 N HN 0.114 nan 8.380 nan 0.000 0.487 10 L N 1.788 123.008 121.223 -0.005 0.000 2.325 10 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 10 L C 0.704 177.576 176.870 0.003 0.000 1.054 10 L CA -0.069 54.771 54.840 -0.001 0.000 0.804 10 L CB 1.359 43.416 42.059 -0.003 0.000 1.200 10 L HN 0.545 nan 8.230 nan 0.000 0.436 11 S N 3.471 119.175 115.700 0.006 0.000 2.881 11 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 11 S C 1.555 176.165 174.600 0.017 0.000 0.965 11 S CA 0.533 58.740 58.200 0.011 0.000 0.998 11 S CB -0.411 62.795 63.200 0.010 0.000 0.795 11 S HN 0.767 nan 8.310 nan 0.000 0.518 12 A N 0.603 123.432 122.820 0.015 0.000 2.168 12 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 12 A C 1.741 179.350 177.584 0.043 0.000 1.152 12 A CA 0.589 52.640 52.037 0.023 0.000 0.716 12 A CB -0.281 18.727 19.000 0.013 0.000 0.794 12 A HN 0.443 nan 8.150 nan 0.000 0.465 13 L N 0.079 121.324 121.223 0.037 0.000 2.131 13 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 13 L C 2.345 179.269 176.870 0.090 0.000 1.092 13 L CA 2.138 57.017 54.840 0.065 0.000 0.759 13 L CB -0.590 41.493 42.059 0.039 0.000 0.903 13 L HN 0.500 nan 8.230 nan 0.000 0.435 14 K N -0.710 119.722 120.400 0.054 0.000 2.074 14 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 14 K C 2.364 178.990 176.600 0.044 0.000 1.048 14 K CA 1.206 57.518 56.287 0.042 0.000 0.926 14 K CB 0.021 32.537 32.500 0.026 0.000 0.713 14 K HN 0.069 nan 8.250 nan 0.000 0.444 15 R N 0.063 120.594 120.500 0.052 0.000 2.096 15 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 15 R C 2.359 178.696 176.300 0.062 0.000 1.127 15 R CA 1.439 57.568 56.100 0.047 0.000 0.968 15 R CB -0.918 29.411 30.300 0.048 0.000 0.861 15 R HN 0.549 nan 8.270 nan 0.000 0.440 16 H N 0.724 119.795 119.070 0.003 0.000 2.326 16 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 16 H C 1.763 177.093 175.328 0.003 0.000 1.081 16 H CA 1.408 57.457 56.048 0.003 0.000 1.334 16 H CB 0.287 30.050 29.762 0.002 0.000 1.385 16 H HN 0.061 nan 8.280 nan 0.000 0.504 17 R N 0.286 120.797 120.500 0.018 0.000 2.120 17 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 17 R C 2.689 178.946 176.300 -0.072 0.000 1.123 17 R CA 1.372 57.450 56.100 -0.037 0.000 0.975 17 R CB -0.049 30.273 30.300 0.036 0.000 0.866 17 R HN 0.539 nan 8.270 nan 0.000 0.446 18 Q N 0.003 119.777 119.800 -0.045 0.000 2.084 18 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 18 Q C 2.206 178.165 176.000 -0.068 0.000 0.978 18 Q CA 1.902 57.681 55.803 -0.040 0.000 0.844 18 Q CB -0.035 28.693 28.738 -0.016 0.000 0.898 18 Q HN 0.381 nan 8.270 nan 0.000 0.426 19 S N 0.312 115.951 115.700 -0.102 0.000 2.469 19 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 19 S C 1.853 176.362 174.600 -0.151 0.000 0.998 19 S CA 0.524 58.654 58.200 -0.115 0.000 0.957 19 S CB -0.337 62.791 63.200 -0.119 0.000 0.764 19 S HN 0.230 nan 8.310 nan 0.000 0.514 20 L N 1.034 122.138 121.223 -0.198 0.000 1.961 20 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 20 L C 2.821 179.641 176.870 -0.084 0.000 1.075 20 L CA 1.676 56.421 54.840 -0.159 0.000 0.749 20 L CB -0.538 41.429 42.059 -0.153 0.000 0.890 20 L HN 0.274 nan 8.230 nan 0.000 0.433 21 K N -0.175 120.187 120.400 -0.063 0.000 2.063 21 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 21 K C 2.262 178.841 176.600 -0.035 0.000 1.048 21 K CA 1.443 57.706 56.287 -0.039 0.000 0.928 21 K CB -0.252 32.231 32.500 -0.028 0.000 0.713 21 K HN 0.155 nan 8.250 nan 0.000 0.442 22 R N 0.962 121.439 120.500 -0.039 0.000 2.096 22 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 22 R C 2.448 178.731 176.300 -0.028 0.000 1.127 22 R CA 1.303 57.386 56.100 -0.029 0.000 0.968 22 R CB -0.059 30.225 30.300 -0.026 0.000 0.861 22 R HN 0.142 nan 8.270 nan 0.000 0.440 23 R N 0.322 120.799 120.500 -0.039 0.000 2.082 23 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 23 R C 1.952 178.238 176.300 -0.025 0.000 1.136 23 R CA 1.490 57.570 56.100 -0.033 0.000 0.935 23 R CB -0.317 29.956 30.300 -0.044 0.000 0.842 23 R HN 0.152 nan 8.270 nan 0.000 0.430 24 L N 1.108 122.315 121.223 -0.026 0.000 2.079 24 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 24 L C 2.675 179.536 176.870 -0.017 0.000 1.081 24 L CA 1.822 56.651 54.840 -0.019 0.000 0.752 24 L CB -1.311 40.737 42.059 -0.019 0.000 0.896 24 L HN 0.384 nan 8.230 nan 0.000 0.433 25 R N 0.999 121.489 120.500 -0.018 0.000 2.082 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.228 25 R C 2.062 178.353 176.300 -0.015 0.000 1.140 25 R CA 2.103 58.194 56.100 -0.015 0.000 0.920 25 R CB -0.229 30.062 30.300 -0.015 0.000 0.828 25 R HN 0.650 nan 8.270 nan 0.000 0.430 26 N N -0.113 118.578 118.700 -0.015 0.000 2.396 26 N HA -0.163 4.577 4.740 -0.000 0.000 0.180 26 N C 1.656 177.157 175.510 -0.014 0.000 1.028 26 N CA 0.499 53.540 53.050 -0.015 0.000 0.893 26 N CB -0.133 38.347 38.487 -0.012 0.000 0.967 26 N HN 0.143 nan 8.380 nan 0.000 0.440 27 K N 1.483 121.876 120.400 -0.013 0.000 2.217 27 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 27 K C 1.886 178.480 176.600 -0.011 0.000 1.051 27 K CA 0.832 57.112 56.287 -0.011 0.000 0.952 27 K CB -0.061 32.433 32.500 -0.010 0.000 0.736 27 K HN 0.225 nan 8.250 nan 0.000 0.453 28 A N 1.721 124.534 122.820 -0.012 0.000 1.854 28 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 28 A C 2.016 179.592 177.584 -0.012 0.000 1.192 28 A CA 1.277 53.307 52.037 -0.011 0.000 0.611 28 A CB -0.308 18.685 19.000 -0.011 0.000 0.832 28 A HN 0.268 nan 8.150 nan 0.000 0.442 29 K N -0.434 119.958 120.400 -0.014 0.000 2.209 29 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 29 K C 2.080 178.670 176.600 -0.017 0.000 1.048 29 K CA 1.465 57.743 56.287 -0.016 0.000 0.940 29 K CB -0.073 32.415 32.500 -0.020 0.000 0.729 29 K HN 0.312 nan 8.250 nan 0.000 0.451 30 K N 1.503 121.893 120.400 -0.016 0.000 2.002 30 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 30 K C 2.036 178.629 176.600 -0.011 0.000 1.048 30 K CA 2.171 58.449 56.287 -0.014 0.000 0.930 30 K CB -0.457 32.036 32.500 -0.012 0.000 0.714 30 K HN 0.116 nan 8.250 nan 0.000 0.438 31 S N -0.114 115.581 115.700 -0.010 0.000 2.399 31 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 31 S C 2.187 176.782 174.600 -0.008 0.000 1.022 31 S CA 1.007 59.203 58.200 -0.008 0.000 0.983 31 S CB -0.613 62.583 63.200 -0.007 0.000 0.803 31 S HN 0.360 nan 8.310 nan 0.000 0.480 32 A N 2.312 125.127 122.820 -0.010 0.000 1.933 32 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 32 A C 2.195 179.773 177.584 -0.010 0.000 1.175 32 A CA 1.411 53.442 52.037 -0.010 0.000 0.628 32 A CB -0.655 18.339 19.000 -0.011 0.000 0.814 32 A HN 0.515 nan 8.150 nan 0.000 0.444 33 I N 0.206 120.769 120.570 -0.012 0.000 2.179 33 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 33 I C 2.206 178.318 176.117 -0.009 0.000 1.088 33 I CA 1.720 63.012 61.300 -0.012 0.000 1.357 33 I CB -1.435 36.556 38.000 -0.015 0.000 1.051 33 I HN 0.369 nan 8.210 nan 0.000 0.409 34 K N 0.693 121.088 120.400 -0.008 0.000 2.026 34 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 34 K C 2.104 178.701 176.600 -0.006 0.000 1.048 34 K CA 2.194 58.477 56.287 -0.006 0.000 0.929 34 K CB -0.530 31.967 32.500 -0.005 0.000 0.713 34 K HN 0.510 nan 8.250 nan 0.000 0.439 35 T N 0.772 115.323 114.554 -0.006 0.000 2.708 35 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 35 T C 1.896 176.593 174.700 -0.005 0.000 1.037 35 T CA 0.795 62.892 62.100 -0.005 0.000 1.146 35 T CB -0.264 68.601 68.868 -0.005 0.000 0.865 35 T HN -0.042 nan 8.240 nan 0.000 0.435 36 L N 1.364 122.584 121.223 -0.006 0.000 2.093 36 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 36 L C 2.944 179.811 176.870 -0.005 0.000 1.085 36 L CA 1.433 56.270 54.840 -0.006 0.000 0.755 36 L CB -1.535 40.520 42.059 -0.007 0.000 0.904 36 L HN 0.373 nan 8.230 nan 0.000 0.435 37 S N -0.047 115.650 115.700 -0.006 0.000 2.368 37 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 37 S C 1.935 176.532 174.600 -0.004 0.000 1.030 37 S CA 1.289 59.486 58.200 -0.005 0.000 0.999 37 S CB -0.017 63.180 63.200 -0.005 0.000 0.844 37 S HN 0.413 nan 8.310 nan 0.000 0.459 38 K N 1.306 121.703 120.400 -0.004 0.000 2.025 38 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 38 K C 2.214 178.812 176.600 -0.003 0.000 1.049 38 K CA 0.999 57.285 56.287 -0.003 0.000 0.933 38 K CB -0.133 32.365 32.500 -0.003 0.000 0.714 38 K HN 0.179 nan 8.250 nan 0.000 0.438 39 K N 0.862 121.260 120.400 -0.003 0.000 2.152 39 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 39 K C 2.015 178.614 176.600 -0.003 0.000 1.048 39 K CA 1.234 57.519 56.287 -0.003 0.000 0.933 39 K CB -0.052 32.446 32.500 -0.003 0.000 0.721 39 K HN 0.166 nan 8.250 nan 0.000 0.447 40 A N 0.485 123.303 122.820 -0.003 0.000 1.855 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 40 A C 2.169 179.752 177.584 -0.003 0.000 1.191 40 A CA 1.463 53.498 52.037 -0.003 0.000 0.613 40 A CB -0.612 18.386 19.000 -0.004 0.000 0.829 40 A HN 0.148 nan 8.150 nan 0.000 0.442 41 V N 0.413 120.326 119.914 -0.003 0.000 2.594 41 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 41 V C 2.696 178.789 176.094 -0.002 0.000 1.069 41 V CA 2.276 64.575 62.300 -0.002 0.000 1.082 41 V CB -0.775 31.047 31.823 -0.002 0.000 0.680 41 V HN 0.736 nan 8.190 nan 0.000 0.469 42 Q N 0.662 120.461 119.800 -0.002 0.000 2.046 42 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 42 Q C 1.962 177.961 176.000 -0.002 0.000 0.975 42 Q CA 1.934 57.736 55.803 -0.002 0.000 0.836 42 Q CB -0.460 28.276 28.738 -0.002 0.000 0.896 42 Q HN 0.608 nan 8.270 nan 0.000 0.428 43 L N -0.146 121.076 121.223 -0.002 0.000 2.291 43 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 43 L C 2.272 179.141 176.870 -0.002 0.000 1.120 43 L CA 0.661 55.500 54.840 -0.002 0.000 0.799 43 L CB -0.617 41.440 42.059 -0.002 0.000 0.925 43 L HN 0.272 nan 8.230 nan 0.000 0.446 44 A N -0.754 122.065 122.820 -0.002 0.000 1.968 44 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 44 A C 2.309 179.892 177.584 -0.001 0.000 1.169 44 A CA 1.130 53.166 52.037 -0.002 0.000 0.638 44 A CB -0.212 18.787 19.000 -0.002 0.000 0.812 44 A HN 0.320 nan 8.150 nan 0.000 0.446 45 Q N -0.413 119.386 119.800 -0.001 0.000 2.297 45 Q HA -0.031 4.309 4.340 -0.000 0.000 0.203 45 Q C 1.822 177.822 176.000 -0.001 0.000 0.931 45 Q CA 1.116 56.918 55.803 -0.001 0.000 0.885 45 Q CB -0.054 28.683 28.738 -0.001 0.000 0.991 45 Q HN 0.822 nan 8.270 nan 0.000 0.498 46 E N -0.723 119.476 120.200 -0.001 0.000 2.171 46 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 46 E C 0.576 177.175 176.600 -0.001 0.000 0.997 46 E CA 1.335 57.734 56.400 -0.001 0.000 0.810 46 E CB 0.026 29.725 29.700 -0.001 0.000 0.738 46 E HN 0.517 nan 8.360 nan 0.000 0.467 47 G N -0.030 108.770 108.800 -0.001 0.000 2.370 47 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.174 47 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.174 47 G C -0.142 174.758 174.900 -0.001 0.000 1.002 47 G CA -0.068 45.032 45.100 -0.001 0.000 0.730 47 G HN 0.139 nan 8.290 nan 0.000 0.497 48 K N -0.165 120.234 120.400 -0.001 0.000 2.139 48 K HA 0.826 5.146 4.320 -0.000 0.000 0.243 48 K C 0.884 177.483 176.600 -0.001 0.000 0.983 48 K CA -0.074 56.212 56.287 -0.001 0.000 0.890 48 K CB 1.954 34.453 32.500 -0.001 0.000 1.090 48 K HN 0.324 nan 8.250 nan 0.000 0.445 49 A N 0.641 123.460 122.820 -0.001 0.000 1.780 49 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 49 A C 1.807 179.390 177.584 -0.002 0.000 1.761 49 A CA 0.113 52.149 52.037 -0.001 0.000 1.183 49 A CB -0.290 18.709 19.000 -0.001 0.000 1.162 49 A HN 0.874 nan 8.150 nan 0.000 0.472 50 E N 1.651 121.850 120.200 -0.001 0.000 2.051 50 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 50 E C 1.548 178.147 176.600 -0.002 0.000 0.991 50 E CA 1.601 58.000 56.400 -0.002 0.000 0.799 50 E CB -0.611 29.088 29.700 -0.001 0.000 0.748 50 E HN 0.769 nan 8.360 nan 0.000 0.449 51 E N 0.933 121.132 120.200 -0.002 0.000 2.299 51 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 51 E C 2.153 178.752 176.600 -0.002 0.000 0.998 51 E CA 0.606 57.005 56.400 -0.002 0.000 0.851 51 E CB -0.042 29.657 29.700 -0.002 0.000 0.795 51 E HN 0.341 nan 8.360 nan 0.000 0.492 52 A N 2.193 125.012 122.820 -0.002 0.000 1.873 52 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 52 A C 2.288 179.871 177.584 -0.002 0.000 1.186 52 A CA 0.995 53.030 52.037 -0.002 0.000 0.616 52 A CB -0.646 18.353 19.000 -0.002 0.000 0.823 52 A HN 0.212 nan 8.150 nan 0.000 0.442 53 L N -0.609 120.613 121.223 -0.002 0.000 2.156 53 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 53 L C 2.576 179.444 176.870 -0.003 0.000 1.095 53 L CA 1.595 56.434 54.840 -0.002 0.000 0.770 53 L CB -0.436 41.622 42.059 -0.002 0.000 0.914 53 L HN 0.489 nan 8.230 nan 0.000 0.439 54 K N 0.963 121.362 120.400 -0.003 0.000 2.020 54 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 54 K C 2.057 178.654 176.600 -0.004 0.000 1.050 54 K CA 1.844 58.130 56.287 -0.003 0.000 0.929 54 K CB -0.108 32.391 32.500 -0.003 0.000 0.714 54 K HN 0.079 nan 8.250 nan 0.000 0.443 55 I N 1.389 121.957 120.570 -0.004 0.000 2.315 55 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 55 I C 2.443 178.557 176.117 -0.005 0.000 1.117 55 I CA 1.129 62.427 61.300 -0.004 0.000 1.404 55 I CB -0.338 37.660 38.000 -0.004 0.000 1.071 55 I HN 0.353 nan 8.210 nan 0.000 0.419 56 M N -0.160 119.438 119.600 -0.004 0.000 2.159 56 M HA -0.273 4.207 4.480 -0.000 0.000 0.263 56 M C 2.452 178.749 176.300 -0.005 0.000 1.063 56 M CA 1.713 57.010 55.300 -0.004 0.000 1.110 56 M CB -0.130 32.468 32.600 -0.004 0.000 1.374 56 M HN 0.062 nan 8.290 nan 0.000 0.411 57 R N 0.279 120.776 120.500 -0.005 0.000 2.073 57 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 57 R C 2.275 178.572 176.300 -0.006 0.000 1.134 57 R CA 1.979 58.076 56.100 -0.005 0.000 0.952 57 R CB -0.400 29.898 30.300 -0.004 0.000 0.850 57 R HN 0.356 nan 8.270 nan 0.000 0.433 58 K N -0.147 120.249 120.400 -0.006 0.000 2.148 58 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 58 K C 1.900 178.495 176.600 -0.009 0.000 1.050 58 K CA 1.263 57.545 56.287 -0.007 0.000 0.942 58 K CB -0.027 32.469 32.500 -0.007 0.000 0.724 58 K HN 0.203 nan 8.250 nan 0.000 0.446 59 A N 1.550 124.365 122.820 -0.008 0.000 1.855 59 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 59 A C 2.079 179.657 177.584 -0.010 0.000 1.191 59 A CA 1.577 53.609 52.037 -0.009 0.000 0.613 59 A CB -0.634 18.361 19.000 -0.008 0.000 0.829 59 A HN 0.480 nan 8.150 nan 0.000 0.442 60 E N 0.305 120.500 120.200 -0.009 0.000 2.153 60 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 60 E C 2.162 178.755 176.600 -0.011 0.000 0.988 60 E CA 1.498 57.892 56.400 -0.009 0.000 0.811 60 E CB -0.222 29.473 29.700 -0.007 0.000 0.746 60 E HN 0.502 nan 8.360 nan 0.000 0.466 61 S N 0.208 115.902 115.700 -0.011 0.000 2.355 61 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 61 S C 2.204 176.794 174.600 -0.017 0.000 1.031 61 S CA 0.713 58.906 58.200 -0.013 0.000 0.993 61 S CB -0.298 62.895 63.200 -0.011 0.000 0.859 61 S HN 0.396 nan 8.310 nan 0.000 0.453 62 L N 0.998 122.211 121.223 -0.017 0.000 2.265 62 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 62 L C 2.108 178.962 176.870 -0.027 0.000 1.117 62 L CA 0.861 55.688 54.840 -0.021 0.000 0.782 62 L CB -0.338 41.711 42.059 -0.018 0.000 0.914 62 L HN 0.443 nan 8.230 nan 0.000 0.441 63 I N -0.407 120.148 120.570 -0.025 0.000 2.142 63 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 63 I C 1.935 178.026 176.117 -0.043 0.000 1.078 63 I CA 1.524 62.806 61.300 -0.030 0.000 1.343 63 I CB -0.417 37.570 38.000 -0.022 0.000 1.046 63 I HN 0.291 nan 8.210 nan 0.000 0.405 64 D N 0.681 121.060 120.400 -0.036 0.000 2.269 64 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 64 D C 2.088 178.356 176.300 -0.053 0.000 0.963 64 D CA 0.698 54.673 54.000 -0.042 0.000 0.864 64 D CB -0.063 40.722 40.800 -0.026 0.000 0.936 64 D HN 0.264 nan 8.370 nan 0.000 0.505 65 K N 1.294 121.668 120.400 -0.044 0.000 1.978 65 K HA -0.071 4.249 4.320 -0.000 0.000 0.214 65 K C 2.060 178.622 176.600 -0.062 0.000 1.049 65 K CA 0.982 57.243 56.287 -0.043 0.000 0.939 65 K CB -0.552 31.929 32.500 -0.031 0.000 0.721 65 K HN 0.039 nan 8.250 nan 0.000 0.441 66 A N 1.000 123.779 122.820 -0.068 0.000 2.168 66 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 66 A C 2.202 179.691 177.584 -0.159 0.000 1.152 66 A CA 1.497 53.481 52.037 -0.087 0.000 0.716 66 A CB -0.380 18.581 19.000 -0.065 0.000 0.794 66 A HN 0.328 nan 8.150 nan 0.000 0.465 67 A N 0.491 123.208 122.820 -0.172 0.000 1.930 67 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 67 A C 2.058 179.372 177.584 -0.451 0.000 1.175 67 A CA 1.579 53.443 52.037 -0.289 0.000 0.627 67 A CB -0.337 18.569 19.000 -0.156 0.000 0.815 67 A HN 0.539 nan 8.150 nan 0.000 0.443 68 K N -0.050 120.222 120.400 -0.214 0.000 2.063 68 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 68 K C 1.380 177.917 176.600 -0.105 0.000 1.048 68 K CA 0.737 56.958 56.287 -0.111 0.000 0.928 68 K CB -0.563 31.913 32.500 -0.039 0.000 0.713 68 K HN 0.449 nan 8.250 nan 0.000 0.442 69 G N 0.180 108.903 108.800 -0.128 0.000 2.684 69 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.255 69 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.255 69 G C 0.381 175.272 174.900 -0.016 0.000 1.219 69 G CA -0.505 44.570 45.100 -0.041 0.000 0.901 69 G HN 0.076 nan 8.290 nan 0.000 0.548 70 S N -0.347 115.417 115.700 0.108 0.000 2.595 70 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 70 S C 1.982 176.671 174.600 0.149 0.000 0.974 70 S CA 1.006 59.331 58.200 0.208 0.000 0.942 70 S CB -0.269 62.997 63.200 0.110 0.000 0.766 70 S HN 0.681 nan 8.310 nan 0.000 0.536 71 T N 2.346 116.914 114.554 0.024 0.000 5.474 71 T HA 0.054 4.404 4.350 -0.000 0.000 0.228 71 T C 0.791 175.490 174.700 -0.002 0.000 0.839 71 T CA -0.054 62.045 62.100 -0.002 0.000 1.834 71 T CB -0.340 68.505 68.868 -0.039 0.000 1.181 71 T HN 0.230 nan 8.240 nan 0.000 0.263 72 L N 1.738 122.929 121.223 -0.054 0.000 2.455 72 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 72 L C 0.229 177.034 176.870 -0.108 0.000 1.174 72 L CA 0.040 54.856 54.840 -0.041 0.000 0.869 72 L CB 0.225 42.256 42.059 -0.046 0.000 1.130 72 L HN 0.525 nan 8.230 nan 0.000 0.474 73 H N 3.906 122.975 119.070 -0.002 0.000 3.448 73 H HA 0.496 5.052 4.556 0.000 0.000 0.311 73 H C -0.444 174.883 175.328 -0.001 0.000 1.666 73 H CA -0.615 55.432 56.048 -0.002 0.000 1.221 73 H CB 1.366 31.127 29.762 -0.002 0.000 1.749 73 H HN 0.456 nan 8.280 nan 0.000 0.659 74 K N -0.102 120.434 120.400 0.227 0.000 1.903 74 K HA -0.206 4.114 4.320 -0.000 0.000 0.489 74 K C 0.877 177.519 176.600 0.069 0.000 1.748 74 K CA 1.128 57.475 56.287 0.100 0.000 0.898 74 K CB -1.254 31.284 32.500 0.063 0.000 1.381 74 K HN 0.893 nan 8.250 nan 0.000 0.745 75 N N 0.853 119.578 118.700 0.042 0.000 2.573 75 N HA -0.035 4.705 4.740 -0.000 0.000 0.187 75 N C 1.403 176.926 175.510 0.023 0.000 1.107 75 N CA 1.397 54.463 53.050 0.028 0.000 0.918 75 N CB -0.326 38.172 38.487 0.019 0.000 0.966 75 N HN 0.553 nan 8.380 nan 0.000 0.448 76 A N 0.994 123.831 122.820 0.028 0.000 1.978 76 A HA 0.101 4.421 4.320 -0.000 0.000 0.220 76 A C 2.471 180.062 177.584 0.011 0.000 1.170 76 A CA 1.628 53.677 52.037 0.020 0.000 0.636 76 A CB -0.789 18.227 19.000 0.026 0.000 0.810 76 A HN 0.463 nan 8.150 nan 0.000 0.448 77 A N -0.227 122.599 122.820 0.010 0.000 1.930 77 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 77 A C 2.442 180.024 177.584 -0.002 0.000 1.175 77 A CA 1.833 53.867 52.037 -0.006 0.000 0.627 77 A CB -0.823 18.166 19.000 -0.017 0.000 0.815 77 A HN 1.004 nan 8.150 nan 0.000 0.443 78 A N -0.424 122.399 122.820 0.005 0.000 1.930 78 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 78 A C 2.210 179.795 177.584 0.003 0.000 1.175 78 A CA 1.341 53.381 52.037 0.004 0.000 0.627 78 A CB -0.436 18.569 19.000 0.007 0.000 0.815 78 A HN 0.518 nan 8.150 nan 0.000 0.443 79 R N -0.697 119.806 120.500 0.004 0.000 2.083 79 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 79 R C 2.458 178.758 176.300 0.001 0.000 1.137 79 R CA 1.524 57.626 56.100 0.003 0.000 0.951 79 R CB -0.244 30.059 30.300 0.005 0.000 0.851 79 R HN 0.383 nan 8.270 nan 0.000 0.434 80 R N 0.919 121.418 120.500 -0.001 0.000 2.073 80 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 80 R C 2.117 178.415 176.300 -0.004 0.000 1.134 80 R CA 1.538 57.636 56.100 -0.004 0.000 0.952 80 R CB -0.452 29.844 30.300 -0.007 0.000 0.850 80 R HN 0.298 nan 8.270 nan 0.000 0.433 81 K N 0.807 121.204 120.400 -0.004 0.000 2.026 81 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 81 K C 2.394 178.993 176.600 -0.002 0.000 1.048 81 K CA 1.873 58.158 56.287 -0.004 0.000 0.929 81 K CB -0.240 32.257 32.500 -0.004 0.000 0.713 81 K HN 0.245 nan 8.250 nan 0.000 0.439 82 S N 1.713 117.412 115.700 -0.001 0.000 2.354 82 S HA -0.199 4.271 4.470 -0.000 0.000 0.219 82 S C 2.029 176.629 174.600 -0.000 0.000 1.035 82 S CA 1.072 59.272 58.200 -0.000 0.000 1.037 82 S CB -0.554 62.647 63.200 0.001 0.000 0.956 82 S HN 0.237 nan 8.310 nan 0.000 0.428 83 R N 0.700 121.200 120.500 -0.000 0.000 2.193 83 R HA 0.110 4.450 4.340 -0.000 0.000 0.229 83 R C 2.352 178.652 176.300 -0.001 0.000 1.110 83 R CA 0.859 56.959 56.100 -0.000 0.000 0.988 83 R CB -0.574 29.726 30.300 -0.000 0.000 0.871 83 R HN 0.355 nan 8.270 nan 0.000 0.458 84 L N 1.539 122.761 121.223 -0.002 0.000 1.961 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 84 L C 2.346 179.215 176.870 -0.002 0.000 1.075 84 L CA 1.991 56.829 54.840 -0.002 0.000 0.749 84 L CB -0.737 41.319 42.059 -0.004 0.000 0.890 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 M N -1.165 118.434 119.600 -0.002 0.000 2.229 85 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 85 M C 2.240 178.540 176.300 -0.001 0.000 1.063 85 M CA 1.716 57.015 55.300 -0.002 0.000 1.114 85 M CB -0.826 31.773 32.600 -0.002 0.000 1.387 85 M HN 0.153 nan 8.290 nan 0.000 0.420 86 R N 1.063 121.562 120.500 -0.001 0.000 2.096 86 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 86 R C 2.072 178.372 176.300 -0.001 0.000 1.127 86 R CA 1.779 57.878 56.100 -0.001 0.000 0.968 86 R CB -0.078 30.222 30.300 -0.000 0.000 0.861 86 R HN 0.302 nan 8.270 nan 0.000 0.440 87 K N -0.066 120.333 120.400 -0.001 0.000 2.062 87 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 87 K C 1.825 178.424 176.600 -0.001 0.000 1.051 87 K CA 1.234 57.520 56.287 -0.001 0.000 0.941 87 K CB -0.086 32.414 32.500 -0.001 0.000 0.719 87 K HN 0.036 nan 8.250 nan 0.000 0.440 88 V N 0.923 120.836 119.914 -0.001 0.000 2.407 88 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 88 V C 2.469 178.562 176.094 -0.001 0.000 1.055 88 V CA 1.958 64.258 62.300 -0.001 0.000 1.049 88 V CB -0.492 31.330 31.823 -0.002 0.000 0.662 88 V HN 0.346 nan 8.190 nan 0.000 0.455 89 R N -0.178 120.322 120.500 -0.001 0.000 2.096 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 89 R C 2.323 178.623 176.300 -0.001 0.000 1.127 89 R CA 1.735 57.834 56.100 -0.001 0.000 0.968 89 R CB -0.117 30.183 30.300 -0.001 0.000 0.861 89 R HN 0.599 nan 8.270 nan 0.000 0.440 90 Q N -0.118 119.682 119.800 -0.001 0.000 2.245 90 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 90 Q C 2.115 178.115 176.000 -0.001 0.000 0.955 90 Q CA 0.778 56.581 55.803 -0.001 0.000 0.870 90 Q CB 0.178 28.916 28.738 -0.000 0.000 0.945 90 Q HN 0.385 nan 8.270 nan 0.000 0.461 91 L N 0.102 121.324 121.223 -0.001 0.000 2.109 91 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 91 L C 2.033 178.902 176.870 -0.001 0.000 1.086 91 L CA 0.880 55.720 54.840 -0.001 0.000 0.760 91 L CB -0.236 41.822 42.059 -0.001 0.000 0.910 91 L HN 0.257 nan 8.230 nan 0.000 0.437 92 L N -0.392 120.830 121.223 -0.001 0.000 2.313 92 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 92 L C 2.535 179.405 176.870 -0.001 0.000 1.119 92 L CA 0.417 55.256 54.840 -0.001 0.000 0.809 92 L CB -0.482 41.577 42.059 -0.001 0.000 0.933 92 L HN 0.308 nan 8.230 nan 0.000 0.449 93 E N 1.910 122.109 120.200 -0.001 0.000 2.401 93 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 93 E C 1.300 177.899 176.600 -0.000 0.000 1.023 93 E CA 0.774 57.173 56.400 -0.000 0.000 0.859 93 E CB 0.168 29.868 29.700 -0.000 0.000 0.780 93 E HN 0.396 nan 8.360 nan 0.000 0.523 94 A N 0.445 123.264 122.820 -0.001 0.000 2.711 94 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 94 A C 1.161 178.745 177.584 -0.000 0.000 1.607 94 A CA 0.901 52.938 52.037 -0.000 0.000 1.370 94 A CB -1.075 17.925 19.000 -0.001 0.000 0.934 94 A HN 0.463 nan 8.150 nan 0.000 0.628 95 A N -1.974 120.846 122.820 -0.000 0.000 3.172 95 A HA -0.177 4.143 4.320 -0.000 0.000 0.263 95 A C 1.991 179.574 177.584 -0.001 0.000 1.215 95 A CA 1.757 53.794 52.037 -0.000 0.000 1.065 95 A CB -2.042 16.958 19.000 -0.000 0.000 1.148 95 A HN 1.686 nan 8.150 nan 0.000 0.904 96 G N -0.762 108.037 108.800 -0.001 0.000 2.394 96 G HA2 0.448 4.408 3.960 -0.000 0.000 0.214 96 G HA3 0.448 4.408 3.960 -0.000 0.000 0.214 96 G C 1.203 176.103 174.900 -0.001 0.000 1.176 96 G CA 1.807 46.907 45.100 -0.001 0.000 0.786 96 G HN 2.611 nan 8.290 nan 0.000 0.533 97 A N -0.441 122.378 122.820 -0.001 0.000 2.202 97 A HA 0.065 4.385 4.320 -0.000 0.000 0.597 97 A C -2.223 175.361 177.584 -0.001 0.000 0.318 97 A CA 0.107 52.143 52.037 -0.001 0.000 0.265 97 A CB -1.467 17.533 19.000 -0.001 0.000 3.467 97 A HN 0.281 nan 8.150 nan 0.000 0.477 98 P HA 0.173 nan 4.420 nan 0.000 0.254 98 P C 1.132 178.432 177.300 -0.001 0.000 1.186 98 P CA 0.211 63.311 63.100 -0.001 0.000 0.868 98 P CB 0.162 31.862 31.700 -0.001 0.000 0.856 99 L N 2.749 123.971 121.223 -0.001 0.000 1.988 99 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 99 L C 0.995 177.865 176.870 -0.001 0.000 1.071 99 L CA 1.262 56.102 54.840 -0.001 0.000 0.744 99 L CB -0.296 41.763 42.059 -0.001 0.000 0.893 99 L HN 0.255 nan 8.230 nan 0.000 0.433 100 I N -0.367 120.203 120.570 -0.001 0.000 2.412 100 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 100 I C 0.765 176.881 176.117 -0.001 0.000 0.987 100 I CA -0.293 61.007 61.300 -0.001 0.000 1.180 100 I CB 1.388 39.387 38.000 -0.001 0.000 1.340 100 I HN -0.103 nan 8.210 nan 0.000 0.455 101 G N 5.155 113.955 108.800 -0.001 0.000 2.734 101 G HA2 0.372 4.332 3.960 -0.000 0.000 0.287 101 G HA3 0.372 4.332 3.960 -0.000 0.000 0.287 101 G C 0.644 175.544 174.900 -0.001 0.000 0.728 101 G CA 0.084 45.184 45.100 -0.001 0.000 1.999 101 G HN 0.851 nan 8.290 nan 0.000 0.535 102 G N 1.699 110.498 108.800 -0.002 0.000 3.022 102 G HA2 0.365 4.325 3.960 -0.000 0.000 0.157 102 G HA3 0.365 4.325 3.960 -0.000 0.000 0.157 102 G C 1.495 176.394 174.900 -0.002 0.000 1.691 102 G CA 0.342 45.441 45.100 -0.002 0.000 1.079 102 G HN 0.597 nan 8.290 nan 0.000 0.549 103 G N -0.813 107.986 108.800 -0.002 0.000 2.484 103 G HA2 0.136 4.096 3.960 -0.000 0.000 0.218 103 G HA3 0.136 4.096 3.960 -0.000 0.000 0.218 103 G C 0.793 175.692 174.900 -0.002 0.000 1.130 103 G CA -0.033 45.065 45.100 -0.002 0.000 0.784 103 G HN 0.295 nan 8.290 nan 0.000 0.543 104 L N 1.556 122.778 121.223 -0.001 0.000 2.436 104 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 104 L C 0.293 177.162 176.870 -0.001 0.000 1.168 104 L CA -0.499 54.340 54.840 -0.001 0.000 0.815 104 L CB 1.526 43.584 42.059 -0.001 0.000 1.109 104 L HN 0.111 nan 8.230 nan 0.000 0.462 105 S N 1.287 116.987 115.700 -0.001 0.000 2.520 105 S HA 0.673 5.143 4.470 -0.000 0.000 0.324 105 S C -0.038 174.562 174.600 -0.000 0.000 1.069 105 S CA -0.906 57.294 58.200 -0.000 0.000 1.121 105 S CB 1.464 64.663 63.200 -0.000 0.000 0.971 105 S HN 0.713 nan 8.310 nan 0.000 0.463 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486