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 3m3j_1_A 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 0.000 176.239 176.300 -0.102 0.000 0.000 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.059 0.000 0.000 2 Q N 2.481 122.200 119.800 -0.136 0.000 2.256 2 Q HA 0.848 5.187 4.340 -0.002 0.000 0.257 2 Q C -1.435 174.391 176.000 -0.290 0.000 0.936 2 Q CA -0.852 54.811 55.803 -0.233 0.000 0.903 2 Q CB 1.781 30.348 28.738 -0.284 0.000 1.263 2 Q HN 0.715 nan 8.270 nan 0.000 0.440 3 I N -0.923 119.445 120.570 -0.336 0.000 3.002 3 I HA 0.604 4.772 4.170 -0.002 0.000 0.310 3 I C -1.310 174.521 176.117 -0.477 0.000 1.087 3 I CA -1.305 59.811 61.300 -0.307 0.000 1.017 3 I CB 1.704 39.618 38.000 -0.142 0.000 1.226 3 I HN 0.473 nan 8.210 nan 0.000 0.443 4 F N 2.521 122.448 119.950 -0.038 0.000 2.422 4 F HA 0.665 5.191 4.527 -0.002 0.000 0.333 4 F C -0.086 175.675 175.800 -0.065 0.000 1.095 4 F CA -0.851 57.122 58.000 -0.045 0.000 1.038 4 F CB 2.052 41.025 39.000 -0.045 0.000 1.156 4 F HN 0.098 nan 8.300 nan 0.000 0.483 5 V N 3.193 123.165 119.914 0.097 0.000 2.483 5 V HA 0.410 4.529 4.120 -0.002 0.000 0.297 5 V C -0.581 175.523 176.094 0.017 0.000 1.027 5 V CA -0.983 61.331 62.300 0.024 0.000 0.855 5 V CB 1.727 33.554 31.823 0.008 0.000 0.995 5 V HN 0.676 nan 8.190 nan 0.000 0.424 6 K N 2.820 123.188 120.400 -0.053 0.000 2.324 6 K HA 0.678 4.997 4.320 -0.002 0.000 0.253 6 K C 0.103 176.730 176.600 0.046 0.000 0.932 6 K CA -0.440 55.825 56.287 -0.035 0.000 0.799 6 K CB 1.956 34.379 32.500 -0.128 0.000 1.154 6 K HN 0.837 nan 8.250 nan 0.000 0.425 7 T N 0.517 115.116 114.554 0.076 0.000 2.849 7 T HA 0.207 4.556 4.350 -0.002 0.000 0.284 7 T C 1.173 175.958 174.700 0.142 0.000 1.004 7 T CA -0.639 61.524 62.100 0.105 0.000 1.021 7 T CB 0.635 69.539 68.868 0.061 0.000 1.013 7 T HN 0.467 nan 8.240 nan 0.000 0.527 8 L N 1.262 122.552 121.223 0.113 0.000 2.465 8 L HA 0.097 4.436 4.340 -0.002 0.000 0.224 8 L C 2.672 179.568 176.870 0.044 0.000 1.145 8 L CA 1.186 56.068 54.840 0.070 0.000 0.834 8 L CB -0.691 41.376 42.059 0.013 0.000 0.944 8 L HN 1.022 nan 8.230 nan 0.000 0.451 9 T N -4.319 110.261 114.554 0.043 0.000 3.144 9 T HA 0.377 4.726 4.350 -0.002 0.000 0.249 9 T C 1.395 176.113 174.700 0.029 0.000 1.089 9 T CA 0.321 62.438 62.100 0.028 0.000 0.989 9 T CB 0.288 69.169 68.868 0.023 0.000 0.992 9 T HN 0.352 nan 8.240 nan 0.000 0.540 10 G N 1.216 110.041 108.800 0.040 0.000 2.141 10 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.231 10 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.231 10 G C -0.130 174.786 174.900 0.027 0.000 0.984 10 G CA -0.018 45.101 45.100 0.032 0.000 0.660 10 G HN 0.768 nan 8.290 nan 0.000 0.525 11 K N 1.174 121.593 120.400 0.031 0.000 2.227 11 K HA 0.583 4.902 4.320 -0.002 0.000 0.280 11 K C -0.332 176.288 176.600 0.033 0.000 1.041 11 K CA -0.022 56.282 56.287 0.028 0.000 0.905 11 K CB 0.582 33.099 32.500 0.027 0.000 1.068 11 K HN 0.084 nan 8.250 nan 0.000 0.470 12 T N 5.062 119.638 114.554 0.036 0.000 2.863 12 T HA 0.508 4.856 4.350 -0.002 0.000 0.285 12 T C -0.313 174.432 174.700 0.075 0.000 1.009 12 T CA -0.776 61.358 62.100 0.057 0.000 0.989 12 T CB 0.719 69.620 68.868 0.055 0.000 1.004 12 T HN 0.642 nan 8.240 nan 0.000 0.455 13 I N -0.598 120.025 120.570 0.088 0.000 2.934 13 I HA 0.824 4.993 4.170 -0.002 0.000 0.306 13 I C -0.080 176.081 176.117 0.073 0.000 1.110 13 I CA -1.121 60.220 61.300 0.068 0.000 1.019 13 I CB 2.465 40.482 38.000 0.028 0.000 1.227 13 I HN 0.622 nan 8.210 nan 0.000 0.434 14 T N 2.091 116.648 114.554 0.005 0.000 2.929 14 T HA 0.752 5.101 4.350 -0.002 0.000 0.284 14 T C -0.527 174.099 174.700 -0.123 0.000 1.014 14 T CA -0.717 61.299 62.100 -0.140 0.000 1.051 14 T CB 1.633 70.391 68.868 -0.183 0.000 1.028 14 T HN 0.594 nan 8.240 nan 0.000 0.485 15 L N 0.987 122.107 121.223 -0.172 0.000 2.422 15 L HA 0.560 4.899 4.340 -0.002 0.000 0.264 15 L C -0.590 176.198 176.870 -0.137 0.000 0.984 15 L CA -1.128 53.640 54.840 -0.120 0.000 0.819 15 L CB 2.518 44.522 42.059 -0.091 0.000 1.330 15 L HN 0.689 nan 8.230 nan 0.000 0.410 16 E N 2.141 122.282 120.200 -0.098 0.000 2.167 16 E HA 0.521 4.870 4.350 -0.002 0.000 0.284 16 E C -1.047 175.510 176.600 -0.071 0.000 1.016 16 E CA -0.345 56.003 56.400 -0.088 0.000 0.817 16 E CB 1.304 30.964 29.700 -0.067 0.000 1.080 16 E HN 0.350 nan 8.360 nan 0.000 0.397 17 V N 0.783 120.652 119.914 -0.074 0.000 3.160 17 V HA 0.701 4.820 4.120 -0.002 0.000 0.310 17 V C -0.729 175.333 176.094 -0.053 0.000 1.181 17 V CA -0.979 61.285 62.300 -0.060 0.000 1.047 17 V CB 2.191 33.973 31.823 -0.068 0.000 1.068 17 V HN 0.520 nan 8.190 nan 0.000 0.441 18 E N 0.992 121.167 120.200 -0.043 0.000 2.244 18 E HA 0.483 4.831 4.350 -0.002 0.000 0.266 18 E C -2.311 174.267 176.600 -0.036 0.000 0.914 18 E CA -2.058 54.320 56.400 -0.037 0.000 0.794 18 E CB 2.175 31.858 29.700 -0.029 0.000 1.210 18 E HN 0.478 nan 8.360 nan 0.000 0.414 19 P HA -0.176 nan 4.420 nan 0.000 0.217 19 P C 1.133 178.417 177.300 -0.026 0.000 1.148 19 P CA 1.566 64.647 63.100 -0.032 0.000 0.828 19 P CB 0.236 31.920 31.700 -0.027 0.000 0.783 20 S N -2.838 112.848 115.700 -0.023 0.000 2.603 20 S HA 0.014 4.483 4.470 -0.002 0.000 0.220 20 S C 0.645 175.236 174.600 -0.016 0.000 0.967 20 S CA -0.116 58.072 58.200 -0.019 0.000 0.920 20 S CB -0.827 62.362 63.200 -0.018 0.000 0.773 20 S HN 0.006 nan 8.310 nan 0.000 0.529 21 D N 2.819 123.209 120.400 -0.017 0.000 2.424 21 D HA 0.189 4.828 4.640 -0.002 0.000 0.244 21 D C 0.275 176.574 176.300 -0.000 0.000 1.134 21 D CA 0.614 54.606 54.000 -0.012 0.000 0.881 21 D CB 1.236 42.025 40.800 -0.019 0.000 1.191 21 D HN 0.166 nan 8.370 nan 0.000 0.445 22 T N 1.902 116.459 114.554 0.006 0.000 2.849 22 T HA 0.089 4.438 4.350 -0.002 0.000 0.284 22 T C 1.919 176.637 174.700 0.030 0.000 1.004 22 T CA -0.909 61.204 62.100 0.022 0.000 1.021 22 T CB 0.443 69.322 68.868 0.019 0.000 1.013 22 T HN 0.109 nan 8.240 nan 0.000 0.527 23 I N 2.115 122.720 120.570 0.059 0.000 2.264 23 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 23 I C 2.418 178.551 176.117 0.027 0.000 1.111 23 I CA 1.400 62.729 61.300 0.048 0.000 1.382 23 I CB -1.445 36.602 38.000 0.078 0.000 1.060 23 I HN 0.741 nan 8.210 nan 0.000 0.418 24 E N 1.421 121.638 120.200 0.029 0.000 2.085 24 E HA -0.206 4.142 4.350 -0.002 0.000 0.194 24 E C 1.930 178.536 176.600 0.009 0.000 0.994 24 E CA 1.392 57.803 56.400 0.018 0.000 0.801 24 E CB -0.122 29.589 29.700 0.018 0.000 0.743 24 E HN 0.387 nan 8.360 nan 0.000 0.453 25 N N -0.351 118.354 118.700 0.007 0.000 2.120 25 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 25 N C 1.818 177.325 175.510 -0.005 0.000 1.024 25 N CA 1.387 54.437 53.050 -0.001 0.000 0.852 25 N CB -0.379 38.105 38.487 -0.004 0.000 1.003 25 N HN 0.094 nan 8.380 nan 0.000 0.424 26 V N 1.659 121.569 119.914 -0.005 0.000 2.343 26 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 26 V C 2.111 178.200 176.094 -0.008 0.000 1.051 26 V CA 1.464 63.756 62.300 -0.013 0.000 1.036 26 V CB -0.377 31.436 31.823 -0.017 0.000 0.654 26 V HN 0.318 nan 8.190 nan 0.000 0.451 27 K N 0.410 120.810 120.400 -0.001 0.000 2.147 27 K HA -0.104 4.214 4.320 -0.002 0.000 0.205 27 K C 2.277 178.877 176.600 0.000 0.000 1.049 27 K CA 1.388 57.676 56.287 0.002 0.000 0.936 27 K CB -0.386 32.118 32.500 0.007 0.000 0.722 27 K HN 0.484 nan 8.250 nan 0.000 0.446 28 A N 1.896 124.715 122.820 -0.001 0.000 1.930 28 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 28 A C 1.829 179.409 177.584 -0.006 0.000 1.175 28 A CA 1.419 53.454 52.037 -0.003 0.000 0.627 28 A CB -0.216 18.782 19.000 -0.003 0.000 0.815 28 A HN 0.193 nan 8.150 nan 0.000 0.443 29 K N -0.447 119.948 120.400 -0.010 0.000 2.097 29 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 29 K C 1.682 178.275 176.600 -0.012 0.000 1.050 29 K CA 1.322 57.601 56.287 -0.014 0.000 0.938 29 K CB -0.294 32.194 32.500 -0.021 0.000 0.718 29 K HN 0.515 nan 8.250 nan 0.000 0.442 30 I N 1.207 121.772 120.570 -0.009 0.000 2.315 30 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 30 I C 2.785 178.901 176.117 -0.001 0.000 1.117 30 I CA 1.151 62.448 61.300 -0.005 0.000 1.404 30 I CB -0.165 37.834 38.000 -0.001 0.000 1.071 30 I HN 0.268 nan 8.210 nan 0.000 0.419 31 Q N 0.888 120.687 119.800 -0.001 0.000 2.079 31 Q HA -0.232 4.107 4.340 -0.002 0.000 0.200 31 Q C 1.675 177.674 176.000 -0.001 0.000 0.974 31 Q CA 1.730 57.533 55.803 0.000 0.000 0.840 31 Q CB 0.097 28.835 28.738 0.001 0.000 0.898 31 Q HN 0.432 nan 8.270 nan 0.000 0.430 32 D N 0.377 120.775 120.400 -0.003 0.000 2.104 32 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 32 D C 1.769 178.067 176.300 -0.004 0.000 0.994 32 D CA 1.325 55.322 54.000 -0.004 0.000 0.830 32 D CB -0.045 40.750 40.800 -0.007 0.000 0.959 32 D HN 0.078 nan 8.370 nan 0.000 0.452 33 K N 0.410 120.807 120.400 -0.005 0.000 2.076 33 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 33 K C 1.617 178.217 176.600 -0.000 0.000 1.051 33 K CA 1.048 57.333 56.287 -0.004 0.000 0.949 33 K CB 0.291 32.787 32.500 -0.007 0.000 0.726 33 K HN -0.039 nan 8.250 nan 0.000 0.443 34 E N -1.802 118.399 120.200 0.001 0.000 2.490 34 E HA 0.161 4.509 4.350 -0.002 0.000 0.209 34 E C 0.664 177.267 176.600 0.004 0.000 0.971 34 E CA 0.633 57.035 56.400 0.004 0.000 0.988 34 E CB 1.086 30.790 29.700 0.007 0.000 1.029 34 E HN 0.437 nan 8.360 nan 0.000 0.496 35 G N 2.163 110.964 108.800 0.003 0.000 2.179 35 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 35 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 35 G C 0.389 175.292 174.900 0.004 0.000 0.977 35 G CA 0.318 45.419 45.100 0.003 0.000 0.641 35 G HN 0.242 nan 8.290 nan 0.000 0.533 36 I N 2.416 122.989 120.570 0.005 0.000 2.396 36 I HA 0.268 4.437 4.170 -0.002 0.000 0.289 36 I C -1.810 174.310 176.117 0.006 0.000 1.056 36 I CA -2.128 59.176 61.300 0.007 0.000 1.365 36 I CB 1.052 39.058 38.000 0.009 0.000 1.407 36 I HN -0.129 nan 8.210 nan 0.000 0.509 37 P HA 0.066 nan 4.420 nan 0.000 0.268 37 P C -2.040 175.264 177.300 0.007 0.000 1.205 37 P CA -1.004 62.099 63.100 0.006 0.000 0.771 37 P CB 0.162 31.866 31.700 0.006 0.000 0.858 38 P HA -0.229 nan 4.420 nan 0.000 0.216 38 P C 1.083 178.389 177.300 0.010 0.000 1.150 38 P CA 1.565 64.670 63.100 0.008 0.000 0.843 38 P CB -0.286 31.418 31.700 0.008 0.000 0.787 39 D N -0.476 119.929 120.400 0.009 0.000 2.310 39 D HA -0.193 4.445 4.640 -0.002 0.000 0.212 39 D C 1.342 177.648 176.300 0.010 0.000 0.965 39 D CA 0.994 55.000 54.000 0.010 0.000 0.879 39 D CB -0.588 40.217 40.800 0.009 0.000 0.921 39 D HN 0.303 nan 8.370 nan 0.000 0.510 40 Q N -0.262 119.544 119.800 0.010 0.000 2.360 40 Q HA 0.115 4.453 4.340 -0.002 0.000 0.202 40 Q C 0.245 176.252 176.000 0.012 0.000 0.915 40 Q CA 0.087 55.896 55.803 0.010 0.000 0.943 40 Q CB 0.557 29.301 28.738 0.009 0.000 1.064 40 Q HN 0.398 nan 8.270 nan 0.000 0.511 41 Q N 0.683 120.491 119.800 0.013 0.000 2.256 41 Q HA 0.413 4.752 4.340 -0.002 0.000 0.257 41 Q C -0.605 175.405 176.000 0.017 0.000 0.936 41 Q CA -0.537 55.275 55.803 0.016 0.000 0.903 41 Q CB 1.381 30.128 28.738 0.014 0.000 1.263 41 Q HN -0.115 nan 8.270 nan 0.000 0.440 42 R N 2.296 122.808 120.500 0.020 0.000 2.513 42 R HA 0.518 4.857 4.340 -0.002 0.000 0.301 42 R C -1.131 175.184 176.300 0.025 0.000 0.968 42 R CA -0.570 55.541 56.100 0.019 0.000 0.872 42 R CB 1.217 31.528 30.300 0.017 0.000 1.177 42 R HN 0.593 nan 8.270 nan 0.000 0.444 43 L N 4.086 125.319 121.223 0.017 0.000 2.325 43 L HA 0.623 4.962 4.340 -0.002 0.000 0.278 43 L C -0.133 176.747 176.870 0.016 0.000 1.023 43 L CA -0.770 54.084 54.840 0.022 0.000 0.811 43 L CB 1.507 43.568 42.059 0.003 0.000 1.249 43 L HN 0.427 nan 8.230 nan 0.000 0.431 44 I N 2.596 123.206 120.570 0.067 0.000 2.545 44 I HA 0.474 4.642 4.170 -0.002 0.000 0.292 44 I C -1.173 175.051 176.117 0.179 0.000 1.040 44 I CA -0.351 60.994 61.300 0.076 0.000 1.068 44 I CB 2.241 40.288 38.000 0.078 0.000 1.251 44 I HN 0.323 nan 8.210 nan 0.000 0.424 45 F N 5.037 124.933 119.950 -0.088 0.000 2.608 45 F HA 0.639 5.166 4.527 -0.001 0.000 0.309 45 F C 0.385 176.153 175.800 -0.054 0.000 1.103 45 F CA -0.255 57.709 58.000 -0.058 0.000 0.954 45 F CB 2.019 40.951 39.000 -0.114 0.000 1.267 45 F HN 0.620 nan 8.300 nan 0.000 0.444 46 A N 3.076 125.502 122.820 -0.656 0.000 2.872 46 A HA 0.150 4.469 4.320 -0.002 0.000 0.273 46 A C 1.638 179.121 177.584 -0.170 0.000 1.442 46 A CA 1.561 53.352 52.037 -0.410 0.000 0.801 46 A CB -2.279 16.590 19.000 -0.218 0.000 1.031 46 A HN 2.771 nan 8.150 nan 0.000 0.582 47 G N -2.211 106.503 108.800 -0.144 0.000 2.162 47 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.260 47 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.260 47 G C 0.050 174.920 174.900 -0.050 0.000 0.976 47 G CA 1.343 46.391 45.100 -0.086 0.000 0.655 47 G HN 1.214 nan 8.290 nan 0.000 0.533 48 K N 0.184 120.559 120.400 -0.040 0.000 2.270 48 K HA 0.466 4.785 4.320 -0.002 0.000 0.255 48 K C 0.246 176.824 176.600 -0.036 0.000 0.936 48 K CA -0.651 55.623 56.287 -0.021 0.000 0.809 48 K CB 1.542 34.044 32.500 0.002 0.000 1.131 48 K HN 0.257 nan 8.250 nan 0.000 0.427 49 Q N 4.264 124.052 119.800 -0.019 0.000 2.297 49 Q HA 0.134 4.472 4.340 -0.002 0.000 0.267 49 Q C -0.868 175.109 176.000 -0.039 0.000 1.006 49 Q CA -0.235 55.556 55.803 -0.020 0.000 0.896 49 Q CB 0.500 29.239 28.738 0.001 0.000 1.186 49 Q HN 0.496 nan 8.270 nan 0.000 0.392 50 L N 3.439 124.606 121.223 -0.094 0.000 2.371 50 L HA 0.250 4.589 4.340 -0.002 0.000 0.272 50 L C 0.496 177.395 176.870 0.048 0.000 1.124 50 L CA -0.433 54.309 54.840 -0.163 0.000 0.816 50 L CB 0.833 42.701 42.059 -0.319 0.000 1.129 50 L HN 0.615 nan 8.230 nan 0.000 0.448 51 E N 1.634 121.963 120.200 0.216 0.000 2.289 51 E HA 0.018 4.366 4.350 -0.002 0.000 0.278 51 E C -0.018 176.674 176.600 0.154 0.000 1.032 51 E CA -0.309 56.196 56.400 0.176 0.000 0.854 51 E CB 1.451 31.265 29.700 0.190 0.000 1.046 51 E HN 0.475 nan 8.360 nan 0.000 0.409 52 D N 2.368 122.821 120.400 0.089 0.000 2.182 52 D HA -0.118 4.521 4.640 -0.002 0.000 0.201 52 D C 1.546 177.883 176.300 0.062 0.000 0.986 52 D CA 1.195 55.235 54.000 0.067 0.000 0.847 52 D CB 0.027 40.853 40.800 0.042 0.000 0.942 52 D HN 0.653 nan 8.370 nan 0.000 0.467 53 G N -0.150 108.684 108.800 0.056 0.000 3.042 53 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.212 53 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.212 53 G C 0.700 175.616 174.900 0.027 0.000 1.166 53 G CA -0.281 44.839 45.100 0.034 0.000 0.767 53 G HN 0.022 nan 8.290 nan 0.000 0.546 54 R N 0.698 121.230 120.500 0.053 0.000 2.543 54 R HA 0.443 4.782 4.340 -0.002 0.000 0.268 54 R C 0.387 176.712 176.300 0.041 0.000 1.067 54 R CA -0.219 55.880 56.100 -0.002 0.000 1.142 54 R CB 0.016 30.249 30.300 -0.112 0.000 1.110 54 R HN 0.179 nan 8.270 nan 0.000 0.549 55 T N -2.618 111.924 114.554 -0.020 0.000 2.936 55 T HA 0.342 4.691 4.350 -0.002 0.000 0.282 55 T C 1.748 176.487 174.700 0.065 0.000 1.003 55 T CA -0.916 61.194 62.100 0.016 0.000 1.005 55 T CB 0.805 69.662 68.868 -0.019 0.000 1.097 55 T HN 0.416 nan 8.240 nan 0.000 0.532 56 L N 0.813 122.062 121.223 0.043 0.000 2.042 56 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 56 L C 3.144 180.016 176.870 0.003 0.000 1.076 56 L CA 1.733 56.585 54.840 0.021 0.000 0.749 56 L CB -0.829 41.204 42.059 -0.044 0.000 0.893 56 L HN 0.898 nan 8.230 nan 0.000 0.432 57 S N -0.302 115.388 115.700 -0.018 0.000 2.382 57 S HA -0.213 4.255 4.470 -0.002 0.000 0.228 57 S C 1.633 176.211 174.600 -0.038 0.000 1.027 57 S CA 1.580 59.766 58.200 -0.025 0.000 0.991 57 S CB -0.264 62.919 63.200 -0.028 0.000 0.823 57 S HN 0.396 nan 8.310 nan 0.000 0.469 58 D N -0.006 120.341 120.400 -0.087 0.000 2.158 58 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 58 D C 0.989 177.151 176.300 -0.231 0.000 0.995 58 D CA 1.288 55.168 54.000 -0.201 0.000 0.846 58 D CB -0.300 40.291 40.800 -0.348 0.000 0.941 58 D HN 0.638 nan 8.370 nan 0.000 0.456 59 Y N 0.142 120.437 120.300 -0.008 0.000 2.468 59 Y HA 0.104 4.653 4.550 -0.002 0.000 0.268 59 Y C 0.368 176.287 175.900 0.031 0.000 1.177 59 Y CA -0.422 57.694 58.100 0.026 0.000 1.265 59 Y CB 0.137 38.602 38.460 0.009 0.000 1.103 59 Y HN -0.149 nan 8.280 nan 0.000 0.522 60 N N 0.773 119.538 118.700 0.108 0.000 2.735 60 N HA -0.221 4.517 4.740 -0.002 0.000 0.248 60 N C -0.684 174.845 175.510 0.031 0.000 1.083 60 N CA 0.777 53.876 53.050 0.081 0.000 0.703 60 N CB -1.648 36.915 38.487 0.126 0.000 1.005 60 N HN 0.385 nan 8.380 nan 0.000 0.550 61 I N 1.230 121.720 120.570 -0.134 0.000 2.379 61 I HA 0.004 4.173 4.170 -0.002 0.000 0.290 61 I C 0.952 176.976 176.117 -0.155 0.000 1.063 61 I CA 0.101 61.179 61.300 -0.370 0.000 1.351 61 I CB 0.597 38.261 38.000 -0.559 0.000 1.410 61 I HN -0.079 nan 8.210 nan 0.000 0.505 62 Q N 5.850 125.606 119.800 -0.073 0.000 2.195 62 Q HA 0.411 4.750 4.340 -0.002 0.000 0.250 62 Q C -0.299 175.693 176.000 -0.013 0.000 0.988 62 Q CA -0.984 54.811 55.803 -0.013 0.000 0.911 62 Q CB 0.979 29.740 28.738 0.038 0.000 1.258 62 Q HN 0.407 nan 8.270 nan 0.000 0.475 63 K N 1.873 122.271 120.400 -0.003 0.000 2.550 63 K HA -0.129 4.190 4.320 -0.002 0.000 0.280 63 K C -0.016 176.606 176.600 0.038 0.000 0.987 63 K CA 0.500 56.785 56.287 -0.003 0.000 1.048 63 K CB 0.223 32.725 32.500 0.003 0.000 0.879 63 K HN 0.453 nan 8.250 nan 0.000 0.491 64 E N -0.800 119.417 120.200 0.029 0.000 3.496 64 E HA -0.180 4.169 4.350 -0.002 0.000 0.300 64 E C -0.595 176.174 176.600 0.282 0.000 0.877 64 E CA 0.811 57.309 56.400 0.163 0.000 1.050 64 E CB -1.790 28.045 29.700 0.226 0.000 1.532 64 E HN 0.598 nan 8.360 nan 0.000 0.447 65 S N 0.529 116.325 115.700 0.160 0.000 2.576 65 S HA 0.241 4.709 4.470 -0.002 0.000 0.272 65 S C 0.515 175.274 174.600 0.265 0.000 1.352 65 S CA 0.259 58.580 58.200 0.202 0.000 1.021 65 S CB 0.930 64.175 63.200 0.075 0.000 0.887 65 S HN 0.164 nan 8.310 nan 0.000 0.542 66 T N 3.099 117.814 114.554 0.269 0.000 2.771 66 T HA 0.457 4.806 4.350 -0.002 0.000 0.281 66 T C -0.266 174.535 174.700 0.169 0.000 0.982 66 T CA -0.429 61.775 62.100 0.173 0.000 0.978 66 T CB 0.241 69.125 68.868 0.026 0.000 0.930 66 T HN 0.314 nan 8.240 nan 0.000 0.447 67 L N 3.334 124.599 121.223 0.070 0.000 2.322 67 L HA 0.502 4.841 4.340 -0.002 0.000 0.279 67 L C -0.013 176.821 176.870 -0.060 0.000 1.036 67 L CA -0.958 53.935 54.840 0.087 0.000 0.807 67 L CB 1.041 43.122 42.059 0.036 0.000 1.226 67 L HN 0.672 nan 8.230 nan 0.000 0.433 68 H N 1.821 120.948 119.070 0.094 0.000 2.472 68 H HA 0.457 5.012 4.556 -0.002 0.000 0.335 68 H C -0.729 174.621 175.328 0.036 0.000 1.136 68 H CA -0.436 55.645 56.048 0.054 0.000 1.264 68 H CB 1.846 31.628 29.762 0.033 0.000 1.486 68 H HN 0.252 nan 8.280 nan 0.000 0.517 69 L N 3.756 125.064 121.223 0.142 0.000 2.305 69 L HA 0.457 4.796 4.340 -0.002 0.000 0.284 69 L C -1.370 175.548 176.870 0.081 0.000 1.013 69 L CA -0.502 54.388 54.840 0.084 0.000 0.819 69 L CB 1.013 43.103 42.059 0.052 0.000 1.227 69 L HN 0.420 nan 8.230 nan 0.000 0.417 70 V N 5.777 125.726 119.914 0.058 0.000 2.513 70 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 70 V C -0.116 175.995 176.094 0.027 0.000 1.035 70 V CA -0.797 61.526 62.300 0.039 0.000 0.889 70 V CB 1.851 33.690 31.823 0.026 0.000 0.988 70 V HN 0.534 nan 8.190 nan 0.000 0.440 71 L N 4.486 125.722 121.223 0.022 0.000 2.357 71 L HA 0.627 4.966 4.340 -0.002 0.000 0.273 71 L C 0.082 176.960 176.870 0.013 0.000 1.080 71 L CA -0.184 54.666 54.840 0.017 0.000 0.803 71 L CB 1.309 43.378 42.059 0.016 0.000 1.174 71 L HN 0.686 nan 8.230 nan 0.000 0.443 72 R N 2.993 123.500 120.500 0.011 0.000 2.500 72 R HA 0.641 4.980 4.340 -0.002 0.000 0.299 72 R C -2.045 174.260 176.300 0.008 0.000 1.038 72 R CA -0.596 55.510 56.100 0.009 0.000 0.903 72 R CB 1.379 31.684 30.300 0.010 0.000 1.177 72 R HN 0.441 nan 8.270 nan 0.000 0.455 73 L N 3.607 124.834 121.223 0.007 0.000 2.543 73 L HA 0.466 4.805 4.340 -0.002 0.000 0.265 73 L C -0.843 176.030 176.870 0.005 0.000 0.945 73 L CA -0.434 54.410 54.840 0.006 0.000 0.869 73 L CB 1.916 43.979 42.059 0.006 0.000 1.294 73 L HN 0.627 nan 8.230 nan 0.000 0.405 74 R N 3.523 124.025 120.500 0.005 0.000 2.504 74 R HA 0.378 4.716 4.340 -0.002 0.000 0.291 74 R C 1.052 177.354 176.300 0.004 0.000 0.974 74 R CA 1.143 57.245 56.100 0.004 0.000 1.077 74 R CB 0.022 30.324 30.300 0.004 0.000 0.926 74 R HN 1.028 nan 8.270 nan 0.000 0.407 75 G N 1.618 110.420 108.800 0.003 0.000 2.195 75 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.246 75 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.246 75 G C 0.438 175.339 174.900 0.003 0.000 0.984 75 G CA -0.178 44.924 45.100 0.003 0.000 0.633 75 G HN 0.893 nan 8.290 nan 0.000 0.525 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925