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 3alb_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 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 2.157 121.859 119.800 -0.164 0.000 2.241 2 Q HA 0.831 5.172 4.340 0.001 0.000 0.254 2 Q C -1.185 174.573 176.000 -0.403 0.000 0.917 2 Q CA -0.779 54.864 55.803 -0.265 0.000 0.919 2 Q CB 1.793 30.359 28.738 -0.288 0.000 1.237 2 Q HN 0.645 nan 8.270 nan 0.000 0.434 3 I N -1.249 119.058 120.570 -0.439 0.000 3.002 3 I HA 0.603 4.773 4.170 0.001 0.000 0.310 3 I C -1.277 174.465 176.117 -0.625 0.000 1.087 3 I CA -1.170 59.824 61.300 -0.509 0.000 1.017 3 I CB 1.733 39.588 38.000 -0.242 0.000 1.226 3 I HN 0.411 nan 8.210 nan 0.000 0.443 4 F N 2.753 122.684 119.950 -0.031 0.000 2.436 4 F HA 0.656 5.183 4.527 0.000 0.000 0.340 4 F C -0.246 175.515 175.800 -0.066 0.000 1.113 4 F CA -1.053 56.921 58.000 -0.043 0.000 1.022 4 F CB 2.084 41.059 39.000 -0.042 0.000 1.128 4 F HN 0.105 nan 8.300 nan 0.000 0.466 5 V N 3.761 123.740 119.914 0.108 0.000 2.409 5 V HA 0.379 4.499 4.120 0.001 0.000 0.291 5 V C -0.427 175.660 176.094 -0.010 0.000 1.020 5 V CA -1.095 61.215 62.300 0.016 0.000 0.848 5 V CB 1.576 33.403 31.823 0.007 0.000 0.990 5 V HN 0.661 nan 8.190 nan 0.000 0.430 6 K N 2.818 123.150 120.400 -0.114 0.000 2.244 6 K HA 0.595 4.916 4.320 0.001 0.000 0.260 6 K C 0.199 176.793 176.600 -0.010 0.000 0.951 6 K CA -0.577 55.648 56.287 -0.103 0.000 0.826 6 K CB 2.292 34.662 32.500 -0.217 0.000 1.108 6 K HN 0.830 nan 8.250 nan 0.000 0.433 7 T N -0.937 113.641 114.554 0.040 0.000 2.816 7 T HA 0.230 4.580 4.350 0.001 0.000 0.282 7 T C 1.258 176.031 174.700 0.122 0.000 0.993 7 T CA -0.708 61.439 62.100 0.078 0.000 0.994 7 T CB 0.473 69.370 68.868 0.048 0.000 1.025 7 T HN 0.462 nan 8.240 nan 0.000 0.529 8 L N 0.789 122.076 121.223 0.106 0.000 2.599 8 L HA 0.109 4.450 4.340 0.001 0.000 0.230 8 L C 2.153 179.053 176.870 0.049 0.000 1.141 8 L CA 0.662 55.553 54.840 0.085 0.000 0.877 8 L CB -0.573 41.512 42.059 0.043 0.000 1.009 8 L HN 0.977 nan 8.230 nan 0.000 0.447 9 T N -4.769 109.811 114.554 0.043 0.000 3.129 9 T HA 0.378 4.729 4.350 0.001 0.000 0.267 9 T C 1.228 175.942 174.700 0.023 0.000 1.018 9 T CA 0.361 62.477 62.100 0.026 0.000 0.903 9 T CB 0.930 69.811 68.868 0.021 0.000 1.067 9 T HN 0.338 nan 8.240 nan 0.000 0.549 10 G N 1.441 110.258 108.800 0.028 0.000 2.184 10 G HA2 -0.206 3.755 3.960 0.001 0.000 0.206 10 G HA3 -0.206 3.755 3.960 0.001 0.000 0.206 10 G C -0.117 174.790 174.900 0.011 0.000 0.995 10 G CA -0.128 44.983 45.100 0.018 0.000 0.651 10 G HN 0.811 nan 8.290 nan 0.000 0.511 11 K N 1.284 121.693 120.400 0.015 0.000 2.201 11 K HA 0.632 4.953 4.320 0.001 0.000 0.278 11 K C -0.443 176.162 176.600 0.008 0.000 1.027 11 K CA -0.042 56.252 56.287 0.011 0.000 0.909 11 K CB 0.789 33.298 32.500 0.015 0.000 1.062 11 K HN 0.017 nan 8.250 nan 0.000 0.465 12 T N 5.451 120.008 114.554 0.005 0.000 2.807 12 T HA 0.483 4.834 4.350 0.001 0.000 0.279 12 T C -0.414 174.313 174.700 0.045 0.000 0.993 12 T CA -0.725 61.384 62.100 0.014 0.000 0.970 12 T CB 0.448 69.305 68.868 -0.018 0.000 0.950 12 T HN 0.655 nan 8.240 nan 0.000 0.441 13 I N 0.016 120.628 120.570 0.070 0.000 2.785 13 I HA 0.848 5.018 4.170 0.001 0.000 0.302 13 I C -0.101 176.092 176.117 0.126 0.000 1.069 13 I CA -0.992 60.356 61.300 0.079 0.000 1.045 13 I CB 2.501 40.526 38.000 0.042 0.000 1.236 13 I HN 0.591 nan 8.210 nan 0.000 0.429 14 T N 3.044 117.661 114.554 0.105 0.000 2.859 14 T HA 0.751 5.102 4.350 0.001 0.000 0.281 14 T C -0.603 174.085 174.700 -0.021 0.000 1.005 14 T CA -0.686 61.451 62.100 0.062 0.000 1.025 14 T CB 1.415 70.342 68.868 0.098 0.000 0.977 14 T HN 0.613 nan 8.240 nan 0.000 0.458 15 L N 1.486 122.656 121.223 -0.088 0.000 2.370 15 L HA 0.621 4.961 4.340 0.001 0.000 0.266 15 L C -0.341 176.465 176.870 -0.106 0.000 1.002 15 L CA -1.161 53.633 54.840 -0.076 0.000 0.818 15 L CB 2.360 44.378 42.059 -0.069 0.000 1.325 15 L HN 0.699 nan 8.230 nan 0.000 0.418 16 E N 2.161 122.316 120.200 -0.075 0.000 2.146 16 E HA 0.536 4.887 4.350 0.001 0.000 0.282 16 E C -1.083 175.478 176.600 -0.065 0.000 0.989 16 E CA -0.439 55.916 56.400 -0.074 0.000 0.799 16 E CB 1.307 30.976 29.700 -0.052 0.000 1.088 16 E HN 0.363 nan 8.360 nan 0.000 0.397 17 V N 0.788 120.657 119.914 -0.074 0.000 3.182 17 V HA 0.709 4.830 4.120 0.001 0.000 0.308 17 V C -0.868 175.190 176.094 -0.059 0.000 1.240 17 V CA -1.020 61.242 62.300 -0.064 0.000 1.063 17 V CB 2.146 33.924 31.823 -0.076 0.000 1.076 17 V HN 0.512 nan 8.190 nan 0.000 0.446 18 E N 0.773 120.943 120.200 -0.050 0.000 2.227 18 E HA 0.516 4.866 4.350 0.001 0.000 0.268 18 E C -2.300 174.272 176.600 -0.047 0.000 0.907 18 E CA -2.314 54.059 56.400 -0.045 0.000 0.786 18 E CB 2.033 31.712 29.700 -0.035 0.000 1.191 18 E HN 0.472 nan 8.360 nan 0.000 0.411 19 P HA -0.191 nan 4.420 nan 0.000 0.217 19 P C 1.048 178.323 177.300 -0.041 0.000 1.151 19 P CA 1.679 64.751 63.100 -0.045 0.000 0.849 19 P CB 0.252 31.929 31.700 -0.038 0.000 0.787 20 S N -2.759 112.920 115.700 -0.036 0.000 2.603 20 S HA -0.001 4.470 4.470 0.001 0.000 0.220 20 S C 0.580 175.162 174.600 -0.030 0.000 0.967 20 S CA -0.069 58.111 58.200 -0.033 0.000 0.920 20 S CB -0.906 62.277 63.200 -0.028 0.000 0.773 20 S HN 0.038 nan 8.310 nan 0.000 0.529 21 D N 3.976 124.358 120.400 -0.030 0.000 2.458 21 D HA 0.166 4.807 4.640 0.001 0.000 0.243 21 D C 0.744 177.034 176.300 -0.017 0.000 1.146 21 D CA 0.602 54.588 54.000 -0.024 0.000 0.877 21 D CB 1.053 41.837 40.800 -0.028 0.000 1.176 21 D HN 0.501 nan 8.370 nan 0.000 0.461 22 T N -0.485 114.063 114.554 -0.010 0.000 2.868 22 T HA 0.117 4.468 4.350 0.001 0.000 0.292 22 T C 1.828 176.540 174.700 0.019 0.000 1.028 22 T CA -0.908 61.194 62.100 0.004 0.000 1.059 22 T CB 0.778 69.648 68.868 0.003 0.000 0.991 22 T HN 0.124 nan 8.240 nan 0.000 0.531 23 I N 0.591 121.190 120.570 0.049 0.000 2.264 23 I HA -0.145 4.025 4.170 0.001 0.000 0.248 23 I C 2.574 178.708 176.117 0.029 0.000 1.111 23 I CA 1.507 62.839 61.300 0.052 0.000 1.382 23 I CB -1.375 36.684 38.000 0.098 0.000 1.060 23 I HN 0.907 nan 8.210 nan 0.000 0.418 24 E N 1.200 121.416 120.200 0.026 0.000 2.049 24 E HA -0.259 4.092 4.350 0.001 0.000 0.198 24 E C 1.933 178.537 176.600 0.007 0.000 1.007 24 E CA 1.793 58.203 56.400 0.015 0.000 0.809 24 E CB -0.076 29.631 29.700 0.013 0.000 0.749 24 E HN 0.607 nan 8.360 nan 0.000 0.450 25 N N -0.364 118.338 118.700 0.003 0.000 2.061 25 N HA -0.187 4.553 4.740 0.001 0.000 0.193 25 N C 1.952 177.458 175.510 -0.007 0.000 1.030 25 N CA 1.435 54.483 53.050 -0.004 0.000 0.856 25 N CB -0.022 38.459 38.487 -0.009 0.000 1.023 25 N HN 0.002 nan 8.380 nan 0.000 0.424 26 V N 1.535 121.445 119.914 -0.006 0.000 2.358 26 V HA -0.212 3.909 4.120 0.001 0.000 0.246 26 V C 2.056 178.145 176.094 -0.007 0.000 1.047 26 V CA 1.595 63.888 62.300 -0.012 0.000 1.035 26 V CB -0.390 31.423 31.823 -0.016 0.000 0.658 26 V HN 0.281 nan 8.190 nan 0.000 0.452 27 K N 0.323 120.723 120.400 0.001 0.000 2.057 27 K HA -0.119 4.202 4.320 0.001 0.000 0.207 27 K C 2.327 178.928 176.600 0.001 0.000 1.049 27 K CA 1.423 57.712 56.287 0.003 0.000 0.931 27 K CB -0.433 32.072 32.500 0.009 0.000 0.714 27 K HN 0.468 nan 8.250 nan 0.000 0.440 28 A N 2.019 124.839 122.820 0.000 0.000 1.908 28 A HA -0.224 4.097 4.320 0.001 0.000 0.218 28 A C 1.890 179.472 177.584 -0.004 0.000 1.181 28 A CA 1.635 53.671 52.037 -0.001 0.000 0.627 28 A CB -0.334 18.665 19.000 -0.002 0.000 0.818 28 A HN 0.212 nan 8.150 nan 0.000 0.445 29 K N -0.553 119.843 120.400 -0.007 0.000 2.097 29 K HA -0.050 4.270 4.320 0.001 0.000 0.206 29 K C 1.732 178.327 176.600 -0.007 0.000 1.049 29 K CA 1.493 57.774 56.287 -0.010 0.000 0.933 29 K CB -0.325 32.165 32.500 -0.017 0.000 0.717 29 K HN 0.556 nan 8.250 nan 0.000 0.442 30 I N 0.868 121.435 120.570 -0.005 0.000 2.353 30 I HA -0.260 3.910 4.170 0.001 0.000 0.248 30 I C 2.748 178.866 176.117 0.002 0.000 1.119 30 I CA 1.013 62.313 61.300 -0.001 0.000 1.417 30 I CB -0.173 37.828 38.000 0.001 0.000 1.078 30 I HN 0.273 nan 8.210 nan 0.000 0.421 31 Q N 0.962 120.763 119.800 0.002 0.000 2.096 31 Q HA -0.307 4.033 4.340 0.001 0.000 0.204 31 Q C 1.761 177.762 176.000 0.002 0.000 0.982 31 Q CA 2.379 58.183 55.803 0.003 0.000 0.850 31 Q CB -0.031 28.708 28.738 0.003 0.000 0.901 31 Q HN 0.454 nan 8.270 nan 0.000 0.422 32 D N -0.239 120.160 120.400 -0.000 0.000 2.117 32 D HA -0.169 4.471 4.640 0.001 0.000 0.197 32 D C 1.844 178.144 176.300 -0.000 0.000 0.987 32 D CA 1.370 55.369 54.000 -0.001 0.000 0.829 32 D CB 0.096 40.894 40.800 -0.003 0.000 0.961 32 D HN 0.129 nan 8.370 nan 0.000 0.460 33 K N -0.708 119.692 120.400 0.000 0.000 2.098 33 K HA -0.017 4.303 4.320 0.001 0.000 0.203 33 K C 1.311 177.913 176.600 0.004 0.000 1.051 33 K CA 0.923 57.211 56.287 0.002 0.000 0.957 33 K CB 0.331 32.832 32.500 0.002 0.000 0.738 33 K HN -0.012 nan 8.250 nan 0.000 0.447 34 E N -1.530 118.673 120.200 0.005 0.000 2.490 34 E HA 0.127 4.478 4.350 0.001 0.000 0.209 34 E C 0.804 177.408 176.600 0.006 0.000 0.971 34 E CA 0.682 57.086 56.400 0.007 0.000 0.988 34 E CB 1.494 31.200 29.700 0.009 0.000 1.029 34 E HN 0.494 nan 8.360 nan 0.000 0.496 35 G N 1.935 110.738 108.800 0.005 0.000 2.179 35 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 35 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 35 G C 0.398 175.301 174.900 0.006 0.000 0.977 35 G CA 0.296 45.399 45.100 0.005 0.000 0.641 35 G HN 0.266 nan 8.290 nan 0.000 0.533 36 I N 2.649 123.223 120.570 0.007 0.000 2.452 36 I HA 0.251 4.422 4.170 0.001 0.000 0.287 36 I C -1.771 174.350 176.117 0.007 0.000 1.079 36 I CA -1.954 59.350 61.300 0.008 0.000 1.387 36 I CB 0.896 38.901 38.000 0.010 0.000 1.404 36 I HN -0.113 nan 8.210 nan 0.000 0.522 37 P HA 0.071 nan 4.420 nan 0.000 0.268 37 P C -2.046 175.259 177.300 0.008 0.000 1.205 37 P CA -1.035 62.069 63.100 0.007 0.000 0.771 37 P CB 0.194 31.898 31.700 0.006 0.000 0.858 38 P HA -0.213 nan 4.420 nan 0.000 0.216 38 P C 0.862 178.169 177.300 0.010 0.000 1.150 38 P CA 1.605 64.711 63.100 0.009 0.000 0.843 38 P CB -0.240 31.464 31.700 0.008 0.000 0.787 39 D N -0.974 119.432 120.400 0.009 0.000 2.350 39 D HA -0.164 4.477 4.640 0.001 0.000 0.216 39 D C 1.444 177.751 176.300 0.011 0.000 0.968 39 D CA 1.014 55.020 54.000 0.010 0.000 0.894 39 D CB -1.067 39.738 40.800 0.009 0.000 0.909 39 D HN 0.280 nan 8.370 nan 0.000 0.520 40 Q N -0.640 119.166 119.800 0.010 0.000 2.319 40 Q HA 0.146 4.487 4.340 0.001 0.000 0.202 40 Q C 0.089 176.097 176.000 0.013 0.000 0.896 40 Q CA 0.008 55.817 55.803 0.011 0.000 0.942 40 Q CB 0.482 29.226 28.738 0.010 0.000 1.083 40 Q HN 0.398 nan 8.270 nan 0.000 0.510 41 Q N 0.824 120.632 119.800 0.014 0.000 2.241 41 Q HA 0.382 4.722 4.340 0.001 0.000 0.254 41 Q C -0.567 175.444 176.000 0.018 0.000 0.917 41 Q CA -0.418 55.395 55.803 0.016 0.000 0.919 41 Q CB 1.208 29.955 28.738 0.015 0.000 1.237 41 Q HN -0.148 nan 8.270 nan 0.000 0.434 42 R N 2.470 122.983 120.500 0.021 0.000 2.476 42 R HA 0.481 4.822 4.340 0.001 0.000 0.305 42 R C -1.059 175.257 176.300 0.026 0.000 0.965 42 R CA -0.508 55.605 56.100 0.021 0.000 0.867 42 R CB 0.985 31.297 30.300 0.019 0.000 1.176 42 R HN 0.601 nan 8.270 nan 0.000 0.447 43 L N 4.066 125.301 121.223 0.020 0.000 2.343 43 L HA 0.622 4.963 4.340 0.001 0.000 0.275 43 L C 0.084 176.966 176.870 0.019 0.000 1.056 43 L CA -0.693 54.161 54.840 0.024 0.000 0.804 43 L CB 1.252 43.314 42.059 0.006 0.000 1.203 43 L HN 0.415 nan 8.230 nan 0.000 0.440 44 I N 2.072 122.680 120.570 0.065 0.000 2.582 44 I HA 0.475 4.646 4.170 0.001 0.000 0.292 44 I C -1.204 175.022 176.117 0.182 0.000 1.066 44 I CA -0.455 60.893 61.300 0.080 0.000 1.053 44 I CB 2.327 40.381 38.000 0.089 0.000 1.241 44 I HN 0.341 nan 8.210 nan 0.000 0.421 45 F N 4.676 124.576 119.950 -0.084 0.000 2.641 45 F HA 0.636 5.164 4.527 0.001 0.000 0.308 45 F C 0.343 176.106 175.800 -0.061 0.000 1.105 45 F CA -0.191 57.777 58.000 -0.054 0.000 0.964 45 F CB 1.986 40.913 39.000 -0.120 0.000 1.294 45 F HN 0.637 nan 8.300 nan 0.000 0.442 46 A N 2.846 125.287 122.820 -0.632 0.000 2.832 46 A HA 0.161 4.481 4.320 0.001 0.000 0.280 46 A C 1.649 179.123 177.584 -0.183 0.000 1.464 46 A CA 1.663 53.442 52.037 -0.430 0.000 0.804 46 A CB -2.317 16.491 19.000 -0.320 0.000 1.020 46 A HN 2.815 nan 8.150 nan 0.000 0.563 47 G N -1.763 106.951 108.800 -0.145 0.000 2.162 47 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 47 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 47 G C -0.019 174.845 174.900 -0.060 0.000 0.976 47 G CA 1.596 46.639 45.100 -0.096 0.000 0.655 47 G HN 2.259 nan 8.290 nan 0.000 0.533 48 K N -0.720 119.651 120.400 -0.049 0.000 2.443 48 K HA 0.708 5.029 4.320 0.001 0.000 0.251 48 K C -0.356 176.222 176.600 -0.037 0.000 0.972 48 K CA -1.071 55.197 56.287 -0.032 0.000 0.833 48 K CB 1.615 34.105 32.500 -0.017 0.000 1.317 48 K HN 0.121 nan 8.250 nan 0.000 0.441 49 Q N 2.443 122.229 119.800 -0.024 0.000 2.314 49 Q HA 0.233 4.573 4.340 0.001 0.000 0.258 49 Q C -0.909 175.062 176.000 -0.049 0.000 0.954 49 Q CA -0.534 55.255 55.803 -0.023 0.000 0.890 49 Q CB 0.727 29.465 28.738 -0.000 0.000 1.210 49 Q HN 0.552 nan 8.270 nan 0.000 0.410 50 L N 3.056 124.229 121.223 -0.084 0.000 2.379 50 L HA 0.381 4.722 4.340 0.001 0.000 0.269 50 L C 0.031 176.937 176.870 0.061 0.000 1.084 50 L CA -0.475 54.287 54.840 -0.130 0.000 0.802 50 L CB 1.172 43.083 42.059 -0.246 0.000 1.175 50 L HN 0.667 nan 8.230 nan 0.000 0.448 51 E N 0.645 120.974 120.200 0.215 0.000 2.204 51 E HA 0.080 4.430 4.350 0.001 0.000 0.276 51 E C -0.311 176.374 176.600 0.140 0.000 0.974 51 E CA -0.731 55.765 56.400 0.160 0.000 0.815 51 E CB 1.659 31.454 29.700 0.158 0.000 1.119 51 E HN 0.490 nan 8.360 nan 0.000 0.393 52 D N 2.266 122.715 120.400 0.081 0.000 2.149 52 D HA -0.126 4.515 4.640 0.001 0.000 0.198 52 D C 1.708 178.037 176.300 0.048 0.000 0.990 52 D CA 1.216 55.251 54.000 0.058 0.000 0.839 52 D CB -0.150 40.672 40.800 0.036 0.000 0.948 52 D HN 0.684 nan 8.370 nan 0.000 0.460 53 G N -0.155 108.669 108.800 0.040 0.000 2.813 53 G HA2 -0.082 3.879 3.960 0.001 0.000 0.209 53 G HA3 -0.082 3.879 3.960 0.001 0.000 0.209 53 G C 0.838 175.734 174.900 -0.007 0.000 1.150 53 G CA -0.153 44.955 45.100 0.014 0.000 0.785 53 G HN 0.017 nan 8.290 nan 0.000 0.535 54 R N 0.720 121.219 120.500 -0.001 0.000 2.528 54 R HA 0.391 4.731 4.340 0.001 0.000 0.271 54 R C 0.561 176.829 176.300 -0.054 0.000 1.056 54 R CA -0.153 55.891 56.100 -0.095 0.000 1.117 54 R CB 0.558 30.698 30.300 -0.266 0.000 1.085 54 R HN 0.224 nan 8.270 nan 0.000 0.530 55 T N -2.162 112.324 114.554 -0.114 0.000 2.902 55 T HA 0.306 4.657 4.350 0.001 0.000 0.280 55 T C 1.833 176.514 174.700 -0.031 0.000 0.992 55 T CA -0.851 61.214 62.100 -0.059 0.000 1.015 55 T CB 0.729 69.558 68.868 -0.066 0.000 1.044 55 T HN 0.419 nan 8.240 nan 0.000 0.520 56 L N 1.116 122.335 121.223 -0.006 0.000 2.042 56 L HA -0.125 4.216 4.340 0.001 0.000 0.210 56 L C 3.207 180.056 176.870 -0.035 0.000 1.076 56 L CA 1.830 56.663 54.840 -0.011 0.000 0.749 56 L CB -0.951 41.071 42.059 -0.061 0.000 0.893 56 L HN 0.953 nan 8.230 nan 0.000 0.432 57 S N -0.942 114.727 115.700 -0.052 0.000 2.382 57 S HA -0.211 4.260 4.470 0.001 0.000 0.228 57 S C 1.554 176.116 174.600 -0.064 0.000 1.027 57 S CA 1.314 59.485 58.200 -0.049 0.000 0.991 57 S CB -0.519 62.654 63.200 -0.044 0.000 0.823 57 S HN 0.366 nan 8.310 nan 0.000 0.469 58 D N 0.967 121.288 120.400 -0.133 0.000 2.190 58 D HA -0.107 4.533 4.640 0.001 0.000 0.200 58 D C 1.083 177.234 176.300 -0.248 0.000 0.992 58 D CA 1.281 55.137 54.000 -0.239 0.000 0.854 58 D CB -0.368 40.188 40.800 -0.407 0.000 0.936 58 D HN 0.683 nan 8.370 nan 0.000 0.462 59 Y N -0.212 120.077 120.300 -0.018 0.000 2.457 59 Y HA 0.135 4.685 4.550 0.001 0.000 0.263 59 Y C 0.787 176.719 175.900 0.054 0.000 1.164 59 Y CA -0.325 57.791 58.100 0.026 0.000 1.274 59 Y CB 0.047 38.499 38.460 -0.014 0.000 1.097 59 Y HN -0.093 nan 8.280 nan 0.000 0.523 60 N N 1.183 119.952 118.700 0.117 0.000 2.735 60 N HA -0.236 4.505 4.740 0.001 0.000 0.248 60 N C -0.700 174.831 175.510 0.034 0.000 1.083 60 N CA -0.037 53.069 53.050 0.094 0.000 0.703 60 N CB -0.964 37.615 38.487 0.152 0.000 1.005 60 N HN 0.312 nan 8.380 nan 0.000 0.550 61 I N 1.782 122.260 120.570 -0.154 0.000 2.452 61 I HA 0.022 4.193 4.170 0.001 0.000 0.287 61 I C 0.973 177.003 176.117 -0.144 0.000 1.079 61 I CA 0.450 61.535 61.300 -0.359 0.000 1.387 61 I CB 0.924 38.595 38.000 -0.548 0.000 1.404 61 I HN 0.167 nan 8.210 nan 0.000 0.522 62 Q N 5.207 124.964 119.800 -0.072 0.000 2.712 62 Q HA 0.383 4.724 4.340 0.001 0.000 0.267 62 Q C -0.484 175.487 176.000 -0.047 0.000 1.062 62 Q CA -1.236 54.547 55.803 -0.033 0.000 0.888 62 Q CB 1.394 30.142 28.738 0.017 0.000 1.374 62 Q HN 0.495 nan 8.270 nan 0.000 0.498 63 K N 0.412 120.789 120.400 -0.038 0.000 2.489 63 K HA -0.041 4.280 4.320 0.001 0.000 0.278 63 K C -0.562 176.014 176.600 -0.040 0.000 1.000 63 K CA 0.465 56.715 56.287 -0.061 0.000 1.012 63 K CB 0.385 32.858 32.500 -0.044 0.000 0.903 63 K HN 0.644 nan 8.250 nan 0.000 0.485 64 E N 0.005 120.130 120.200 -0.125 0.000 3.496 64 E HA -0.200 4.150 4.350 0.001 0.000 0.300 64 E C -0.824 175.857 176.600 0.136 0.000 0.877 64 E CA 0.880 57.252 56.400 -0.047 0.000 1.050 64 E CB -1.247 28.542 29.700 0.147 0.000 1.532 64 E HN 0.740 nan 8.360 nan 0.000 0.447 65 S N 0.509 116.248 115.700 0.064 0.000 2.573 65 S HA 0.189 4.660 4.470 0.001 0.000 0.277 65 S C 0.277 175.008 174.600 0.218 0.000 1.346 65 S CA 0.173 58.476 58.200 0.172 0.000 1.034 65 S CB 1.129 64.380 63.200 0.084 0.000 0.879 65 S HN 0.148 nan 8.310 nan 0.000 0.528 66 T N 3.703 118.437 114.554 0.300 0.000 2.758 66 T HA 0.484 4.835 4.350 0.001 0.000 0.285 66 T C -0.239 174.595 174.700 0.223 0.000 0.981 66 T CA -0.466 61.770 62.100 0.227 0.000 0.965 66 T CB 0.250 69.206 68.868 0.146 0.000 0.927 66 T HN 0.323 nan 8.240 nan 0.000 0.448 67 L N 2.992 124.275 121.223 0.100 0.000 2.344 67 L HA 0.590 4.931 4.340 0.001 0.000 0.272 67 L C -0.124 176.697 176.870 -0.082 0.000 1.035 67 L CA -1.104 53.806 54.840 0.117 0.000 0.807 67 L CB 1.122 43.211 42.059 0.050 0.000 1.237 67 L HN 0.644 nan 8.230 nan 0.000 0.442 68 H N 0.977 120.102 119.070 0.092 0.000 2.533 68 H HA 0.603 5.160 4.556 0.002 0.000 0.343 68 H C -0.968 174.383 175.328 0.037 0.000 1.160 68 H CA -0.495 55.586 56.048 0.055 0.000 1.218 68 H CB 2.059 31.842 29.762 0.036 0.000 1.566 68 H HN 0.244 nan 8.280 nan 0.000 0.522 69 L N 3.387 124.688 121.223 0.130 0.000 2.381 69 L HA 0.582 4.923 4.340 0.001 0.000 0.274 69 L C -1.172 175.742 176.870 0.074 0.000 0.988 69 L CA -0.774 54.112 54.840 0.076 0.000 0.824 69 L CB 1.252 43.337 42.059 0.043 0.000 1.263 69 L HN 0.548 nan 8.230 nan 0.000 0.410 70 V N 2.482 122.429 119.914 0.054 0.000 3.001 70 V HA 0.687 4.807 4.120 0.001 0.000 0.314 70 V C -0.859 175.251 176.094 0.027 0.000 1.099 70 V CA -0.972 61.352 62.300 0.039 0.000 0.989 70 V CB 1.905 33.747 31.823 0.032 0.000 1.040 70 V HN 0.705 nan 8.190 nan 0.000 0.434 71 L N 2.476 123.712 121.223 0.021 0.000 2.325 71 L HA 0.698 5.039 4.340 0.001 0.000 0.279 71 L C 0.127 177.005 176.870 0.014 0.000 1.054 71 L CA -0.171 54.679 54.840 0.017 0.000 0.804 71 L CB 1.362 43.430 42.059 0.015 0.000 1.200 71 L HN 0.906 nan 8.230 nan 0.000 0.436 72 R N 3.827 124.334 120.500 0.012 0.000 2.502 72 R HA 0.407 4.748 4.340 0.001 0.000 0.300 72 R C -0.725 175.580 176.300 0.009 0.000 0.984 72 R CA -0.666 55.440 56.100 0.011 0.000 0.882 72 R CB 1.092 31.399 30.300 0.011 0.000 1.180 72 R HN 0.561 nan 8.270 nan 0.000 0.444 73 L N 3.067 124.295 121.223 0.008 0.000 2.378 73 L HA 0.387 4.727 4.340 0.001 0.000 0.195 73 L C 1.550 178.424 176.870 0.007 0.000 1.287 73 L CA 0.586 55.430 54.840 0.007 0.000 1.364 73 L CB -1.335 40.727 42.059 0.006 0.000 1.310 73 L HN 0.817 nan 8.230 nan 0.000 0.732 74 R N -0.976 119.527 120.500 0.006 0.000 3.835 74 R HA -0.280 4.061 4.340 0.001 0.000 0.455 74 R C 1.260 177.564 176.300 0.005 0.000 0.241 74 R CA 1.038 57.141 56.100 0.006 0.000 1.439 74 R CB -1.924 28.380 30.300 0.006 0.000 0.987 74 R HN 0.588 nan 8.270 nan 0.000 0.570 75 G N 0.576 109.379 108.800 0.006 0.000 2.598 75 G HA2 0.143 4.103 3.960 0.001 0.000 0.215 75 G HA3 0.143 4.103 3.960 0.001 0.000 0.215 75 G C 0.756 175.659 174.900 0.006 0.000 1.131 75 G CA 0.737 45.840 45.100 0.006 0.000 0.785 75 G HN 0.716 nan 8.290 nan 0.000 0.539 76 G N 0.000 108.804 108.800 0.007 0.000 5.446 76 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 76 G CA 0.000 45.104 45.100 0.007 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925