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 3hkz_1_U DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 11 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 11 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 12 D N 1.386 121.763 120.400 -0.040 0.000 2.249 12 D HA 0.166 4.806 4.640 0.000 0.000 0.269 12 D C 0.537 176.750 176.300 -0.144 0.000 1.220 12 D CA -0.141 53.837 54.000 -0.037 0.000 1.016 12 D CB 0.137 40.932 40.800 -0.007 0.000 1.133 12 D HN 0.076 nan 8.370 nan 0.000 0.533 13 L N 1.040 122.173 121.223 -0.150 0.000 4.155 13 L HA -0.278 4.062 4.340 0.000 0.000 0.485 13 L C 1.264 177.875 176.870 -0.431 0.000 1.058 13 L CA 0.148 54.840 54.840 -0.247 0.000 0.630 13 L CB -1.283 40.734 42.059 -0.071 0.000 1.297 13 L HN 0.407 nan 8.230 nan 0.000 0.736 14 H N 2.098 120.606 119.070 -0.936 0.000 3.509 14 H HA -0.111 4.445 4.556 0.000 0.000 0.308 14 H C 1.879 176.872 175.328 -0.559 0.000 0.994 14 H CA 1.948 57.536 56.048 -0.766 0.000 1.107 14 H CB -0.128 29.129 29.762 -0.841 0.000 1.748 14 H HN 0.452 nan 8.280 nan 0.000 1.018 15 F N 0.520 120.604 119.950 0.224 0.000 2.198 15 F HA -0.450 4.077 4.527 0.000 0.000 0.263 15 F C 2.075 177.966 175.800 0.151 0.000 1.113 15 F CA 1.891 59.962 58.000 0.118 0.000 1.493 15 F CB -1.752 37.266 39.000 0.030 0.000 0.848 15 F HN 0.271 nan 8.300 nan 0.000 0.488 16 N N 0.551 119.464 118.700 0.355 0.000 2.020 16 N HA -0.226 4.514 4.740 0.000 0.000 0.199 16 N C 1.650 177.281 175.510 0.201 0.000 1.059 16 N CA 2.163 55.387 53.050 0.290 0.000 0.877 16 N CB -0.601 38.014 38.487 0.213 0.000 1.078 16 N HN 0.528 nan 8.380 nan 0.000 0.452 17 E N -0.319 119.923 120.200 0.069 0.000 2.273 17 E HA -0.172 4.178 4.350 0.000 0.000 0.198 17 E C 1.640 178.271 176.600 0.052 0.000 1.002 17 E CA 1.038 57.456 56.400 0.030 0.000 0.828 17 E CB 0.054 29.726 29.700 -0.047 0.000 0.747 17 E HN 0.255 nan 8.360 nan 0.000 0.491 18 V N -0.007 119.962 119.914 0.091 0.000 2.575 18 V HA -0.109 4.011 4.120 0.000 0.000 0.242 18 V C 1.730 177.935 176.094 0.186 0.000 1.045 18 V CA 0.690 63.055 62.300 0.109 0.000 1.065 18 V CB -0.501 31.386 31.823 0.106 0.000 0.717 18 V HN 0.155 nan 8.190 nan 0.000 0.467 19 F N 1.420 121.422 119.950 0.087 0.000 1.988 19 F HA -0.187 4.340 4.527 -0.000 0.000 0.296 19 F C 2.282 178.169 175.800 0.146 0.000 1.178 19 F CA 1.390 59.452 58.000 0.104 0.000 1.174 19 F CB -0.605 38.458 39.000 0.106 0.000 0.963 19 F HN -0.045 nan 8.300 nan 0.000 0.489 20 I N 0.573 121.099 120.570 -0.073 0.000 3.314 20 I HA -0.517 3.653 4.170 0.000 0.000 0.192 20 I C 2.482 178.537 176.117 -0.103 0.000 0.802 20 I CA 2.815 64.048 61.300 -0.112 0.000 1.099 20 I CB -2.018 35.998 38.000 0.026 0.000 0.859 20 I HN 0.490 nan 8.210 nan 0.000 0.328 21 S N -0.264 115.428 115.700 -0.014 0.000 2.458 21 S HA 0.058 4.528 4.470 0.000 0.000 0.223 21 S C 1.993 176.621 174.600 0.045 0.000 1.019 21 S CA 0.333 58.539 58.200 0.009 0.000 0.937 21 S CB -0.527 62.684 63.200 0.018 0.000 0.788 21 S HN 0.459 nan 8.310 nan 0.000 0.511 22 L N -0.449 120.825 121.223 0.084 0.000 2.191 22 L HA 0.100 4.440 4.340 0.000 0.000 0.212 22 L C 1.491 178.546 176.870 0.308 0.000 1.103 22 L CA 0.928 55.864 54.840 0.160 0.000 0.769 22 L CB -0.111 42.049 42.059 0.169 0.000 0.908 22 L HN 0.515 nan 8.230 nan 0.000 0.438 23 W N 0.126 121.315 121.300 -0.185 0.000 2.385 23 W HA 0.146 4.806 4.660 -0.000 0.000 0.393 23 W C 1.023 177.435 176.519 -0.179 0.000 0.720 23 W CA -0.382 56.831 57.345 -0.220 0.000 2.575 23 W CB 0.513 29.706 29.460 -0.446 0.000 1.693 23 W HN 0.251 nan 8.180 nan 0.000 0.767 24 Q N -0.185 119.579 119.800 -0.060 0.000 2.392 24 Q HA -0.006 4.334 4.340 0.000 0.000 0.219 24 Q C 0.637 176.532 176.000 -0.175 0.000 0.895 24 Q CA 0.292 56.024 55.803 -0.118 0.000 0.929 24 Q CB 0.303 29.006 28.738 -0.058 0.000 1.077 24 Q HN 0.102 nan 8.270 nan 0.000 0.532 25 N N 2.937 121.532 118.700 -0.174 0.000 2.429 25 N HA -0.032 4.708 4.740 0.000 0.000 0.298 25 N C -0.838 174.425 175.510 -0.411 0.000 1.256 25 N CA 0.458 53.377 53.050 -0.218 0.000 1.090 25 N CB -0.137 38.276 38.487 -0.123 0.000 1.477 25 N HN 0.055 nan 8.380 nan 0.000 0.491 26 R N 0.798 121.114 120.500 -0.306 0.000 2.193 26 R HA -0.217 4.123 4.340 0.000 0.000 0.295 26 R C -0.543 175.551 176.300 -0.344 0.000 1.096 26 R CA 0.224 56.161 56.100 -0.271 0.000 1.042 26 R CB -1.137 29.058 30.300 -0.175 0.000 2.840 26 R HN 0.555 nan 8.270 nan 0.000 0.515 27 L N -0.231 120.804 121.223 -0.313 0.000 2.626 27 L HA -0.215 4.125 4.340 0.000 0.000 0.571 27 L C 0.826 177.586 176.870 -0.185 0.000 1.001 27 L CA 1.464 56.197 54.840 -0.179 0.000 1.280 27 L CB -1.596 40.443 42.059 -0.033 0.000 1.779 27 L HN 0.821 nan 8.230 nan 0.000 0.887 28 T N -0.129 114.382 114.554 -0.072 0.000 2.856 28 T HA 0.296 4.646 4.350 0.000 0.000 0.306 28 T C 1.420 176.153 174.700 0.054 0.000 1.062 28 T CA 0.150 62.310 62.100 0.102 0.000 1.083 28 T CB 0.941 69.960 68.868 0.252 0.000 0.984 28 T HN 0.637 nan 8.240 nan 0.000 0.542 29 R N 0.335 120.842 120.500 0.011 0.000 2.153 29 R HA -0.174 4.166 4.340 0.000 0.000 0.252 29 R C 1.883 178.036 176.300 -0.245 0.000 1.158 29 R CA 2.113 58.105 56.100 -0.180 0.000 0.975 29 R CB -0.484 29.595 30.300 -0.368 0.000 0.871 29 R HN 0.829 nan 8.270 nan 0.000 0.450 30 Y N -0.310 120.021 120.300 0.051 0.000 2.231 30 Y HA -0.064 4.486 4.550 -0.000 0.000 0.294 30 Y C 2.317 178.217 175.900 -0.000 0.000 1.120 30 Y CA 0.813 58.927 58.100 0.024 0.000 1.141 30 Y CB -0.124 38.360 38.460 0.040 0.000 1.022 30 Y HN 0.072 nan 8.280 nan 0.000 0.523 31 E N 0.603 120.896 120.200 0.155 0.000 2.114 31 E HA -0.259 4.091 4.350 0.000 0.000 0.199 31 E C 2.026 178.626 176.600 0.001 0.000 1.008 31 E CA 1.939 58.380 56.400 0.070 0.000 0.810 31 E CB -0.411 29.322 29.700 0.055 0.000 0.739 31 E HN 0.509 nan 8.360 nan 0.000 0.456 32 I N 0.939 121.488 120.570 -0.034 0.000 2.179 32 I HA -0.286 3.884 4.170 0.000 0.000 0.242 32 I C 2.551 178.509 176.117 -0.264 0.000 1.088 32 I CA 1.015 62.215 61.300 -0.166 0.000 1.357 32 I CB -0.354 37.584 38.000 -0.103 0.000 1.051 32 I HN 0.094 nan 8.210 nan 0.000 0.409 33 A N 0.815 123.549 122.820 -0.143 0.000 1.828 33 A HA -0.275 4.045 4.320 0.000 0.000 0.215 33 A C 2.275 179.810 177.584 -0.083 0.000 1.203 33 A CA 1.938 53.909 52.037 -0.111 0.000 0.614 33 A CB -0.716 18.265 19.000 -0.033 0.000 0.844 33 A HN 0.288 nan 8.150 nan 0.000 0.445 34 R N -0.084 120.406 120.500 -0.017 0.000 2.295 34 R HA -0.199 4.141 4.340 0.000 0.000 0.265 34 R C 1.660 177.940 176.300 -0.033 0.000 1.203 34 R CA 2.298 58.394 56.100 -0.007 0.000 1.023 34 R CB -1.079 29.236 30.300 0.024 0.000 0.880 34 R HN 0.678 nan 8.270 nan 0.000 0.481 35 V N -3.510 116.358 119.914 -0.077 0.000 2.690 35 V HA 0.074 4.194 4.120 0.000 0.000 0.240 35 V C 2.010 178.043 176.094 -0.102 0.000 1.078 35 V CA 0.661 62.916 62.300 -0.075 0.000 1.102 35 V CB -0.420 31.367 31.823 -0.060 0.000 0.800 35 V HN 0.032 nan 8.190 nan 0.000 0.479 36 I N 1.558 122.016 120.570 -0.187 0.000 2.399 36 I HA -0.180 3.990 4.170 0.000 0.000 0.254 36 I C 2.667 178.736 176.117 -0.080 0.000 1.146 36 I CA 1.730 62.939 61.300 -0.152 0.000 1.412 36 I CB -2.032 35.852 38.000 -0.194 0.000 1.076 36 I HN 0.354 nan 8.210 nan 0.000 0.432 37 S N 0.606 116.267 115.700 -0.066 0.000 2.356 37 S HA -0.099 4.371 4.470 0.000 0.000 0.223 37 S C 2.148 176.734 174.600 -0.024 0.000 1.032 37 S CA 1.499 59.678 58.200 -0.034 0.000 1.005 37 S CB -0.057 63.131 63.200 -0.021 0.000 0.867 37 S HN 0.602 nan 8.310 nan 0.000 0.449 38 A N 1.392 124.198 122.820 -0.023 0.000 1.832 38 A HA 0.083 4.403 4.320 0.000 0.000 0.214 38 A C 1.922 179.500 177.584 -0.009 0.000 1.242 38 A CA 1.375 53.405 52.037 -0.011 0.000 0.603 38 A CB -0.795 18.202 19.000 -0.005 0.000 0.902 38 A HN 0.377 nan 8.150 nan 0.000 0.455 39 R N 0.099 120.595 120.500 -0.008 0.000 2.332 39 R HA -0.113 4.227 4.340 0.000 0.000 0.239 39 R C 1.727 178.025 176.300 -0.003 0.000 1.160 39 R CA 1.518 57.618 56.100 0.001 0.000 1.020 39 R CB -0.489 29.817 30.300 0.011 0.000 0.859 39 R HN 0.487 nan 8.270 nan 0.000 0.478 40 A N -0.489 122.323 122.820 -0.012 0.000 1.943 40 A HA 0.036 4.356 4.320 0.000 0.000 0.213 40 A C 1.882 179.462 177.584 -0.006 0.000 1.181 40 A CA 0.503 52.534 52.037 -0.010 0.000 0.653 40 A CB -0.318 18.672 19.000 -0.018 0.000 0.833 40 A HN 0.330 nan 8.150 nan 0.000 0.451 41 L N -0.702 120.518 121.223 -0.006 0.000 1.937 41 L HA -0.221 4.119 4.340 0.000 0.000 0.213 41 L C 2.586 179.456 176.870 -0.000 0.000 1.077 41 L CA 2.195 57.034 54.840 -0.003 0.000 0.758 41 L CB -0.582 41.475 42.059 -0.003 0.000 0.888 41 L HN 0.423 nan 8.230 nan 0.000 0.433 42 Q N -0.791 119.010 119.800 0.001 0.000 2.250 42 Q HA -0.318 4.022 4.340 0.000 0.000 0.218 42 Q C 2.026 178.029 176.000 0.004 0.000 1.021 42 Q CA 2.563 58.368 55.803 0.004 0.000 0.933 42 Q CB -0.420 28.321 28.738 0.006 0.000 0.993 42 Q HN 0.470 nan 8.270 nan 0.000 0.415 43 L N -1.336 119.890 121.223 0.004 0.000 1.993 43 L HA -0.082 4.258 4.340 0.000 0.000 0.206 43 L C 2.077 178.950 176.870 0.004 0.000 1.074 43 L CA 1.014 55.857 54.840 0.005 0.000 0.746 43 L CB -0.766 41.297 42.059 0.006 0.000 0.896 43 L HN 0.272 nan 8.230 nan 0.000 0.435 44 A N -0.636 122.185 122.820 0.002 0.000 2.272 44 A HA -0.138 4.182 4.320 0.000 0.000 0.213 44 A C 1.512 179.098 177.584 0.002 0.000 1.183 44 A CA 1.018 53.056 52.037 0.002 0.000 0.719 44 A CB -0.361 18.640 19.000 0.001 0.000 0.771 44 A HN 0.376 nan 8.150 nan 0.000 0.484 45 M N -0.439 119.162 119.600 0.002 0.000 2.756 45 M HA 0.247 4.727 4.480 0.000 0.000 0.320 45 M C 1.314 177.615 176.300 0.003 0.000 1.245 45 M CA 0.369 55.670 55.300 0.002 0.000 0.972 45 M CB -1.221 31.380 32.600 0.002 0.000 1.327 45 M HN 0.552 nan 8.290 nan 0.000 0.505 46 G N 1.544 110.346 108.800 0.003 0.000 2.557 46 G HA2 -0.212 3.748 3.960 0.000 0.000 0.292 46 G HA3 -0.212 3.748 3.960 0.000 0.000 0.292 46 G C 0.197 175.100 174.900 0.004 0.000 1.162 46 G CA 0.580 45.682 45.100 0.003 0.000 0.964 46 G HN 1.309 nan 8.290 nan 0.000 0.541 47 A N 0.119 122.942 122.820 0.004 0.000 1.375 47 A HA 0.256 4.576 4.320 0.000 0.000 0.205 47 A C -0.953 176.635 177.584 0.006 0.000 1.112 47 A CA 1.656 53.696 52.037 0.005 0.000 0.710 47 A CB -1.072 17.932 19.000 0.006 0.000 1.151 47 A HN 1.631 nan 8.150 nan 0.000 0.152 48 P HA 0.529 nan 4.420 nan 0.000 0.279 48 P C -0.090 177.215 177.300 0.008 0.000 1.252 48 P CA 0.108 63.212 63.100 0.006 0.000 0.811 48 P CB 1.131 32.834 31.700 0.005 0.000 1.035 49 A N 3.124 125.949 122.820 0.009 0.000 2.915 49 A HA 0.263 4.583 4.320 0.000 0.000 0.292 49 A C 0.344 177.935 177.584 0.011 0.000 1.632 49 A CA -0.384 51.660 52.037 0.011 0.000 1.337 49 A CB -1.666 17.340 19.000 0.011 0.000 1.111 49 A HN 0.458 nan 8.150 nan 0.000 0.569 50 L N 1.892 123.122 121.223 0.012 0.000 2.742 50 L HA -0.173 4.167 4.340 0.000 0.000 0.297 50 L C 0.885 177.760 176.870 0.008 0.000 1.238 50 L CA 0.601 55.447 54.840 0.010 0.000 0.895 50 L CB -0.516 41.551 42.059 0.013 0.000 1.166 50 L HN 0.637 nan 8.230 nan 0.000 0.494 51 I N 2.143 122.715 120.570 0.003 0.000 2.774 51 I HA -0.264 3.906 4.170 0.000 0.000 0.139 51 I C -0.229 175.888 176.117 0.001 0.000 0.894 51 I CA 0.758 62.058 61.300 0.000 0.000 2.752 51 I CB -1.018 36.980 38.000 -0.004 0.000 0.594 51 I HN 0.625 nan 8.210 nan 0.000 0.355 52 D N 5.660 126.062 120.400 0.003 0.000 2.881 52 D HA 0.398 5.038 4.640 0.000 0.000 0.238 52 D C -0.050 176.253 176.300 0.005 0.000 1.368 52 D CA -0.355 53.648 54.000 0.005 0.000 0.871 52 D CB 0.701 41.507 40.800 0.010 0.000 1.516 52 D HN 0.299 nan 8.370 nan 0.000 0.544 53 I N 1.397 121.968 120.570 0.003 0.000 2.813 53 I HA 0.088 4.258 4.170 0.000 0.000 0.287 53 I C 0.806 176.926 176.117 0.004 0.000 1.196 53 I CA 0.377 61.678 61.300 0.003 0.000 1.421 53 I CB 0.571 38.572 38.000 0.001 0.000 1.365 53 I HN 0.285 nan 8.210 nan 0.000 0.591 54 N N 5.604 124.307 118.700 0.004 0.000 2.722 54 N HA 0.195 4.935 4.740 0.000 0.000 0.242 54 N C -1.666 173.847 175.510 0.004 0.000 1.398 54 N CA -0.375 52.678 53.050 0.005 0.000 0.755 54 N CB 0.376 38.867 38.487 0.007 0.000 1.268 54 N HN 0.576 nan 8.380 nan 0.000 0.522 55 N N 2.481 121.183 118.700 0.003 0.000 2.480 55 N HA 0.242 4.982 4.740 0.000 0.000 0.289 55 N C 0.214 175.726 175.510 0.003 0.000 1.073 55 N CA -0.417 52.635 53.050 0.003 0.000 0.885 55 N CB 1.872 40.361 38.487 0.002 0.000 1.421 55 N HN 0.405 nan 8.380 nan 0.000 0.503 56 L N 0.788 122.013 121.223 0.003 0.000 3.843 56 L HA -0.270 4.070 4.340 0.000 0.000 0.411 56 L C 0.821 177.693 176.870 0.003 0.000 1.205 56 L CA 0.922 55.764 54.840 0.003 0.000 0.945 56 L CB -1.613 40.448 42.059 0.002 0.000 1.929 56 L HN 0.671 nan 8.230 nan 0.000 0.934 57 S N -3.012 112.690 115.700 0.004 0.000 3.200 57 S HA 0.311 4.782 4.470 0.000 0.000 0.209 57 S C 1.236 175.839 174.600 0.006 0.000 0.869 57 S CA 0.587 58.790 58.200 0.004 0.000 0.820 57 S CB 0.306 63.509 63.200 0.004 0.000 0.834 57 S HN 0.528 nan 8.310 nan 0.000 0.622 58 S N 0.282 115.986 115.700 0.007 0.000 3.224 58 S HA 0.563 5.033 4.470 0.000 0.000 0.171 58 S C -0.700 173.905 174.600 0.008 0.000 0.846 58 S CA -0.095 58.110 58.200 0.009 0.000 1.328 58 S CB 0.141 63.347 63.200 0.011 0.000 0.614 58 S HN 0.556 nan 8.310 nan 0.000 0.578 59 T N 2.340 116.899 114.554 0.009 0.000 3.874 59 T HA 0.153 4.503 4.350 0.000 0.000 0.430 59 T C -2.174 172.531 174.700 0.008 0.000 1.090 59 T CA -0.693 61.412 62.100 0.008 0.000 1.046 59 T CB 0.542 69.415 68.868 0.008 0.000 1.313 59 T HN 0.278 nan 8.240 nan 0.000 0.431 60 D N 1.255 121.660 120.400 0.007 0.000 2.478 60 D HA 0.682 5.322 4.640 0.000 0.000 0.263 60 D C 1.046 177.350 176.300 0.006 0.000 1.153 60 D CA -0.424 53.580 54.000 0.007 0.000 1.038 60 D CB 0.438 41.241 40.800 0.006 0.000 1.120 60 D HN 0.498 nan 8.370 nan 0.000 0.564 61 V N -0.166 119.751 119.914 0.006 0.000 2.613 61 V HA -0.342 3.778 4.120 0.000 0.000 0.141 61 V C 1.876 177.972 176.094 0.003 0.000 2.555 61 V CA 1.106 63.409 62.300 0.005 0.000 2.031 61 V CB -0.691 31.134 31.823 0.003 0.000 1.081 61 V HN 0.781 nan 8.190 nan 0.000 0.490 62 I N -2.145 118.425 120.570 0.000 0.000 4.237 62 I HA -0.356 3.814 4.170 0.000 0.000 0.089 62 I C 1.507 177.621 176.117 -0.005 0.000 0.547 62 I CA 2.787 64.084 61.300 -0.005 0.000 1.130 62 I CB -2.454 35.543 38.000 -0.006 0.000 1.005 62 I HN 1.195 nan 8.210 nan 0.000 0.181 63 S N 0.999 116.700 115.700 0.003 0.000 2.526 63 S HA 0.379 4.849 4.470 0.000 0.000 0.220 63 S C 1.224 175.836 174.600 0.020 0.000 1.017 63 S CA 0.148 58.353 58.200 0.009 0.000 0.930 63 S CB -0.133 63.072 63.200 0.009 0.000 0.856 63 S HN 0.705 nan 8.310 nan 0.000 0.497 64 I N -0.682 119.899 120.570 0.018 0.000 3.780 64 I HA 0.651 4.821 4.170 0.000 0.000 0.312 64 I C 1.229 177.365 176.117 0.031 0.000 1.377 64 I CA -0.248 61.067 61.300 0.025 0.000 1.224 64 I CB -0.110 37.901 38.000 0.018 0.000 1.110 64 I HN 0.228 nan 8.210 nan 0.000 0.418 65 A N 0.817 123.657 122.820 0.032 0.000 2.167 65 A HA 0.194 4.514 4.320 0.000 0.000 0.208 65 A C 2.055 179.695 177.584 0.092 0.000 1.198 65 A CA 0.198 52.261 52.037 0.043 0.000 0.863 65 A CB -0.018 18.986 19.000 0.008 0.000 0.904 65 A HN 0.520 nan 8.150 nan 0.000 0.484 66 E N -0.222 120.029 120.200 0.084 0.000 2.075 66 E HA -0.065 4.285 4.350 0.000 0.000 0.190 66 E C 1.518 178.211 176.600 0.156 0.000 0.969 66 E CA 0.562 57.048 56.400 0.144 0.000 0.815 66 E CB -0.102 29.647 29.700 0.081 0.000 0.776 66 E HN 0.383 nan 8.360 nan 0.000 0.457 67 E N 1.121 121.373 120.200 0.087 0.000 2.409 67 E HA -0.177 4.173 4.350 0.000 0.000 0.198 67 E C 1.708 178.340 176.600 0.053 0.000 1.024 67 E CA 0.754 57.189 56.400 0.058 0.000 0.861 67 E CB 0.196 29.918 29.700 0.036 0.000 0.788 67 E HN 0.451 nan 8.360 nan 0.000 0.521 68 E N -1.127 119.119 120.200 0.077 0.000 2.364 68 E HA -0.066 4.284 4.350 0.000 0.000 0.196 68 E C 1.862 178.523 176.600 0.101 0.000 0.990 68 E CA -0.142 56.297 56.400 0.066 0.000 0.886 68 E CB -0.447 29.284 29.700 0.053 0.000 0.866 68 E HN 0.094 nan 8.360 nan 0.000 0.493 69 F N 2.485 122.430 119.950 -0.009 0.000 2.113 69 F HA 0.016 4.543 4.527 0.000 0.000 0.297 69 F C 2.294 178.085 175.800 -0.015 0.000 1.103 69 F CA 1.261 59.254 58.000 -0.012 0.000 1.248 69 F CB -0.104 38.889 39.000 -0.012 0.000 0.999 69 F HN -0.147 nan 8.300 nan 0.000 0.475 70 R N 0.295 120.759 120.500 -0.060 0.000 2.148 70 R HA -0.277 4.063 4.340 0.000 0.000 0.230 70 R C 2.347 178.557 176.300 -0.150 0.000 1.120 70 R CA 2.104 58.120 56.100 -0.140 0.000 0.902 70 R CB -0.965 29.324 30.300 -0.018 0.000 0.839 70 R HN 0.155 nan 8.270 nan 0.000 0.431 71 R N 0.004 120.462 120.500 -0.070 0.000 2.267 71 R HA -0.180 4.160 4.340 0.000 0.000 0.259 71 R C 0.957 177.207 176.300 -0.083 0.000 1.192 71 R CA 1.804 57.868 56.100 -0.059 0.000 1.013 71 R CB -0.736 29.549 30.300 -0.025 0.000 0.877 71 R HN 0.691 nan 8.270 nan 0.000 0.474 72 G N -1.615 107.111 108.800 -0.123 0.000 2.147 72 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 72 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 72 G C 0.611 175.469 174.900 -0.071 0.000 1.005 72 G CA 0.560 45.579 45.100 -0.136 0.000 0.713 72 G HN 0.572 nan 8.290 nan 0.000 0.515 73 V N -2.114 117.778 119.914 -0.037 0.000 2.795 73 V HA 0.461 4.581 4.120 0.000 0.000 0.243 73 V C 1.446 177.543 176.094 0.005 0.000 1.069 73 V CA 0.846 63.138 62.300 -0.014 0.000 1.089 73 V CB -0.543 31.276 31.823 -0.006 0.000 0.756 73 V HN 0.726 nan 8.190 nan 0.000 0.471 74 L N 1.261 122.500 121.223 0.027 0.000 2.615 74 L HA 0.362 4.702 4.340 0.000 0.000 0.271 74 L C -2.149 174.743 176.870 0.038 0.000 1.183 74 L CA -1.184 53.684 54.840 0.045 0.000 0.933 74 L CB -1.473 40.637 42.059 0.085 0.000 1.199 74 L HN 0.122 nan 8.230 nan 0.000 0.487 75 P HA 0.225 nan 4.420 nan 0.000 0.235 75 P C -0.362 176.950 177.300 0.020 0.000 1.725 75 P CA 0.002 63.111 63.100 0.015 0.000 0.894 75 P CB -0.258 31.447 31.700 0.008 0.000 1.704 76 I N -0.669 119.922 120.570 0.035 0.000 2.301 76 I HA 0.184 4.354 4.170 0.000 0.000 0.292 76 I C 0.401 176.537 176.117 0.031 0.000 1.046 76 I CA -0.384 60.937 61.300 0.035 0.000 1.282 76 I CB 0.493 38.522 38.000 0.048 0.000 1.409 76 I HN -0.186 nan 8.210 nan 0.000 0.484 77 T N 6.952 121.517 114.554 0.018 0.000 2.901 77 T HA 0.385 4.735 4.350 0.000 0.000 0.301 77 T C 0.072 174.782 174.700 0.015 0.000 1.012 77 T CA -0.048 62.059 62.100 0.012 0.000 1.135 77 T CB 0.751 69.622 68.868 0.006 0.000 0.936 77 T HN 0.209 nan 8.240 nan 0.000 0.539 78 I N 2.995 123.572 120.570 0.012 0.000 2.353 78 I HA 0.389 4.559 4.170 0.000 0.000 0.293 78 I C 0.763 176.883 176.117 0.005 0.000 0.992 78 I CA -0.236 61.071 61.300 0.012 0.000 1.268 78 I CB 1.094 39.100 38.000 0.011 0.000 1.387 78 I HN 0.393 nan 8.210 nan 0.000 0.478 79 R N 5.030 125.535 120.500 0.008 0.000 2.643 79 R HA 0.711 5.051 4.340 0.000 0.000 0.272 79 R C -0.548 175.758 176.300 0.011 0.000 0.995 79 R CA -0.898 55.206 56.100 0.007 0.000 1.032 79 R CB 1.281 31.586 30.300 0.008 0.000 1.126 79 R HN 0.477 nan 8.270 nan 0.000 0.505 80 R N 2.107 122.613 120.500 0.010 0.000 2.818 80 R HA 0.117 4.457 4.340 0.000 0.000 0.258 80 R C -0.874 175.439 176.300 0.021 0.000 1.797 80 R CA -0.553 55.558 56.100 0.018 0.000 1.532 80 R CB 1.234 31.541 30.300 0.012 0.000 1.413 80 R HN 0.567 nan 8.270 nan 0.000 0.622 81 R N 3.071 123.585 120.500 0.023 0.000 2.399 81 R HA 0.162 4.502 4.340 0.000 0.000 0.324 81 R C -0.506 175.814 176.300 0.034 0.000 1.030 81 R CA -0.053 56.061 56.100 0.024 0.000 0.984 81 R CB 0.206 30.518 30.300 0.020 0.000 0.961 81 R HN 0.260 nan 8.270 nan 0.000 0.433 82 L N 4.846 126.091 121.223 0.036 0.000 2.468 82 L HA 0.342 4.682 4.340 0.000 0.000 0.254 82 L C -1.051 175.846 176.870 0.045 0.000 1.171 82 L CA -2.420 52.450 54.840 0.050 0.000 0.809 82 L CB 0.537 42.627 42.059 0.052 0.000 1.155 82 L HN 0.482 nan 8.230 nan 0.000 0.473 83 P HA -0.115 nan 4.420 nan 0.000 0.222 83 P C 0.715 178.039 177.300 0.041 0.000 1.147 83 P CA 1.095 64.223 63.100 0.046 0.000 0.790 83 P CB -0.010 31.724 31.700 0.056 0.000 0.780 84 N N 0.427 119.153 118.700 0.043 0.000 2.182 84 N HA -0.185 4.555 4.740 0.000 0.000 0.192 84 N C 1.599 177.125 175.510 0.026 0.000 1.007 84 N CA 2.068 55.139 53.050 0.035 0.000 0.873 84 N CB -0.578 37.930 38.487 0.034 0.000 0.998 84 N HN 0.287 nan 8.380 nan 0.000 0.436 85 G N 0.804 109.618 108.800 0.024 0.000 2.159 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 85 G C 0.131 175.041 174.900 0.016 0.000 0.977 85 G CA 0.461 45.572 45.100 0.019 0.000 0.652 85 G HN 0.402 nan 8.290 nan 0.000 0.531 86 K N 0.361 120.772 120.400 0.018 0.000 2.253 86 K HA 0.688 5.008 4.320 0.000 0.000 0.277 86 K C -0.168 176.440 176.600 0.014 0.000 1.053 86 K CA -0.725 55.571 56.287 0.014 0.000 0.892 86 K CB 0.414 32.923 32.500 0.016 0.000 1.102 86 K HN 0.075 nan 8.250 nan 0.000 0.469 87 I N 7.071 127.646 120.570 0.009 0.000 2.479 87 I HA 0.200 4.370 4.170 0.000 0.000 0.279 87 I C -0.386 175.732 176.117 0.003 0.000 1.102 87 I CA -0.413 60.892 61.300 0.008 0.000 1.196 87 I CB 0.344 38.349 38.000 0.008 0.000 1.427 87 I HN 0.502 nan 8.210 nan 0.000 0.503 88 I N 6.257 126.827 120.570 0.000 0.000 2.752 88 I HA 0.001 4.171 4.170 0.000 0.000 0.289 88 I C 0.026 176.138 176.117 -0.009 0.000 1.197 88 I CA 0.110 61.405 61.300 -0.009 0.000 1.432 88 I CB -0.458 37.532 38.000 -0.017 0.000 1.359 88 I HN 0.365 nan 8.210 nan 0.000 0.571 89 L N 6.584 127.800 121.223 -0.012 0.000 2.415 89 L HA 0.661 5.001 4.340 0.000 0.000 0.268 89 L C -0.627 176.232 176.870 -0.018 0.000 0.984 89 L CA -0.695 54.138 54.840 -0.011 0.000 0.853 89 L CB 1.436 43.492 42.059 -0.006 0.000 1.215 89 L HN 0.443 nan 8.230 nan 0.000 0.419 90 L N 0.944 122.154 121.223 -0.022 0.000 2.334 90 L HA 0.751 5.091 4.340 0.000 0.000 0.275 90 L C 1.306 178.164 176.870 -0.019 0.000 1.036 90 L CA -0.319 54.504 54.840 -0.028 0.000 0.807 90 L CB 1.662 43.694 42.059 -0.044 0.000 1.231 90 L HN 0.809 nan 8.230 nan 0.000 0.438 91 S N 3.736 119.422 115.700 -0.023 0.000 2.331 91 S HA 0.159 4.629 4.470 0.000 0.000 0.208 91 S C 0.565 175.158 174.600 -0.013 0.000 1.032 91 S CA 0.929 59.119 58.200 -0.017 0.000 0.991 91 S CB -0.012 63.175 63.200 -0.022 0.000 0.980 91 S HN 0.786 nan 8.310 nan 0.000 0.433 92 L N 0.000 121.205 121.223 -0.029 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 92 L CB 0.000 42.072 42.059 0.021 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502