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 1aar_1_B 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 0.000 176.225 176.300 -0.126 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 3.534 123.239 119.800 -0.160 0.000 2.278 2 Q HA 0.803 5.147 4.340 0.007 0.000 0.257 2 Q C -1.436 174.314 176.000 -0.418 0.000 0.928 2 Q CA -0.711 54.934 55.803 -0.263 0.000 0.932 2 Q CB 1.340 29.931 28.738 -0.244 0.000 1.221 2 Q HN 0.766 nan 8.270 nan 0.000 0.434 3 I N -0.383 119.896 120.570 -0.485 0.000 3.002 3 I HA 0.662 4.836 4.170 0.007 0.000 0.310 3 I C -1.443 174.227 176.117 -0.747 0.000 1.087 3 I CA -1.217 59.746 61.300 -0.563 0.000 1.017 3 I CB 1.761 39.592 38.000 -0.282 0.000 1.226 3 I HN 0.393 nan 8.210 nan 0.000 0.443 4 F N 2.336 122.260 119.950 -0.043 0.000 2.522 4 F HA 0.718 5.247 4.527 0.002 0.000 0.324 4 F C -0.273 175.490 175.800 -0.061 0.000 1.077 4 F CA -1.113 56.862 58.000 -0.042 0.000 0.944 4 F CB 2.069 41.047 39.000 -0.036 0.000 1.175 4 F HN 0.103 nan 8.300 nan 0.000 0.468 5 V N 3.196 123.189 119.914 0.132 0.000 2.376 5 V HA 0.345 4.469 4.120 0.007 0.000 0.287 5 V C -0.295 175.839 176.094 0.065 0.000 1.015 5 V CA -0.954 61.377 62.300 0.051 0.000 0.834 5 V CB 1.396 33.234 31.823 0.024 0.000 1.001 5 V HN 0.576 nan 8.190 nan 0.000 0.428 6 K N 2.921 123.340 120.400 0.032 0.000 2.159 6 K HA 0.535 4.860 4.320 0.007 0.000 0.266 6 K C 0.356 177.034 176.600 0.130 0.000 0.975 6 K CA -0.290 56.042 56.287 0.076 0.000 0.865 6 K CB 2.159 34.706 32.500 0.078 0.000 1.087 6 K HN 0.842 nan 8.250 nan 0.000 0.446 7 T N -0.584 114.030 114.554 0.100 0.000 2.874 7 T HA 0.243 4.598 4.350 0.007 0.000 0.281 7 T C 1.428 176.184 174.700 0.093 0.000 0.994 7 T CA -0.771 61.382 62.100 0.089 0.000 1.015 7 T CB 0.598 69.498 68.868 0.053 0.000 1.028 7 T HN 0.413 nan 8.240 nan 0.000 0.523 8 L N 1.188 122.447 121.223 0.060 0.000 2.610 8 L HA 0.089 4.433 4.340 0.007 0.000 0.232 8 L C 1.901 178.782 176.870 0.017 0.000 1.149 8 L CA 0.951 55.806 54.840 0.025 0.000 0.872 8 L CB -0.771 41.285 42.059 -0.005 0.000 0.992 8 L HN 1.006 nan 8.230 nan 0.000 0.447 9 T N -4.324 110.245 114.554 0.024 0.000 3.293 9 T HA 0.364 4.718 4.350 0.007 0.000 0.276 9 T C 1.112 175.823 174.700 0.018 0.000 1.003 9 T CA 0.170 62.280 62.100 0.016 0.000 0.916 9 T CB 0.539 69.415 68.868 0.014 0.000 1.134 9 T HN 0.344 nan 8.240 nan 0.000 0.530 10 G N 1.805 110.619 108.800 0.023 0.000 2.160 10 G HA2 -0.264 3.701 3.960 0.007 0.000 0.244 10 G HA3 -0.264 3.701 3.960 0.007 0.000 0.244 10 G C -0.202 174.709 174.900 0.019 0.000 1.022 10 G CA 0.345 45.457 45.100 0.019 0.000 0.741 10 G HN 0.945 nan 8.290 nan 0.000 0.508 11 K N 0.437 120.854 120.400 0.028 0.000 2.323 11 K HA 0.627 4.951 4.320 0.007 0.000 0.259 11 K C -0.507 176.115 176.600 0.037 0.000 0.947 11 K CA -0.557 55.746 56.287 0.027 0.000 0.819 11 K CB 1.278 33.794 32.500 0.026 0.000 1.109 11 K HN 0.000 nan 8.250 nan 0.000 0.429 12 T N 5.306 119.880 114.554 0.032 0.000 2.767 12 T HA 0.395 4.750 4.350 0.007 0.000 0.284 12 T C 0.012 174.757 174.700 0.075 0.000 0.973 12 T CA -0.511 61.620 62.100 0.052 0.000 0.996 12 T CB 0.352 69.229 68.868 0.015 0.000 0.927 12 T HN 0.478 nan 8.240 nan 0.000 0.456 13 I N 2.916 123.542 120.570 0.094 0.000 2.321 13 I HA 0.261 4.436 4.170 0.007 0.000 0.291 13 I C 0.515 176.705 176.117 0.122 0.000 0.998 13 I CA -0.552 60.797 61.300 0.081 0.000 1.227 13 I CB 1.406 39.435 38.000 0.049 0.000 1.368 13 I HN 0.472 nan 8.210 nan 0.000 0.466 14 T N 7.594 122.217 114.554 0.115 0.000 2.767 14 T HA 0.626 4.980 4.350 0.007 0.000 0.288 14 T C -0.165 174.528 174.700 -0.012 0.000 0.963 14 T CA -0.279 61.878 62.100 0.094 0.000 1.019 14 T CB 0.595 69.554 68.868 0.151 0.000 0.923 14 T HN 0.284 nan 8.240 nan 0.000 0.468 15 L N 2.476 123.644 121.223 -0.092 0.000 2.350 15 L HA 0.598 4.942 4.340 0.007 0.000 0.260 15 L C -0.272 176.525 176.870 -0.121 0.000 1.015 15 L CA -1.148 53.641 54.840 -0.085 0.000 0.821 15 L CB 2.130 44.144 42.059 -0.076 0.000 1.370 15 L HN 0.368 nan 8.230 nan 0.000 0.416 16 E N 2.416 122.564 120.200 -0.085 0.000 2.145 16 E HA 0.505 4.859 4.350 0.007 0.000 0.262 16 E C -0.941 175.617 176.600 -0.070 0.000 0.883 16 E CA -0.213 56.138 56.400 -0.081 0.000 0.748 16 E CB 2.276 31.942 29.700 -0.057 0.000 1.140 16 E HN 0.406 nan 8.360 nan 0.000 0.417 17 V N -0.221 119.645 119.914 -0.079 0.000 3.158 17 V HA 0.609 4.733 4.120 0.007 0.000 0.311 17 V C -0.209 175.848 176.094 -0.060 0.000 1.181 17 V CA -1.093 61.167 62.300 -0.066 0.000 1.054 17 V CB 2.189 33.965 31.823 -0.077 0.000 1.085 17 V HN 0.406 nan 8.190 nan 0.000 0.446 18 E N 2.070 122.240 120.200 -0.050 0.000 2.191 18 E HA 0.413 4.767 4.350 0.007 0.000 0.278 18 E C -2.013 174.558 176.600 -0.048 0.000 0.972 18 E CA -2.019 54.354 56.400 -0.044 0.000 0.804 18 E CB 1.994 31.673 29.700 -0.034 0.000 1.110 18 E HN 0.607 nan 8.360 nan 0.000 0.394 19 P HA -0.196 nan 4.420 nan 0.000 0.222 19 P C 0.683 177.957 177.300 -0.043 0.000 1.142 19 P CA 1.243 64.313 63.100 -0.049 0.000 0.788 19 P CB 0.195 31.869 31.700 -0.043 0.000 0.767 20 S N -2.931 112.748 115.700 -0.036 0.000 2.540 20 S HA 0.100 4.575 4.470 0.007 0.000 0.218 20 S C 0.553 175.136 174.600 -0.028 0.000 0.977 20 S CA -0.534 57.647 58.200 -0.032 0.000 0.918 20 S CB -0.441 62.742 63.200 -0.028 0.000 0.806 20 S HN -0.021 nan 8.310 nan 0.000 0.496 21 D N 4.146 124.529 120.400 -0.029 0.000 2.443 21 D HA 0.169 4.814 4.640 0.007 0.000 0.239 21 D C 0.782 177.075 176.300 -0.012 0.000 1.136 21 D CA 0.632 54.618 54.000 -0.022 0.000 0.879 21 D CB 1.233 42.017 40.800 -0.027 0.000 1.195 21 D HN 0.462 nan 8.370 nan 0.000 0.443 22 T N -0.741 113.810 114.554 -0.005 0.000 2.788 22 T HA 0.161 4.516 4.350 0.007 0.000 0.287 22 T C 1.802 176.516 174.700 0.023 0.000 1.007 22 T CA -0.866 61.240 62.100 0.011 0.000 1.005 22 T CB 0.801 69.675 68.868 0.009 0.000 1.012 22 T HN 0.151 nan 8.240 nan 0.000 0.530 23 I N 0.065 120.666 120.570 0.052 0.000 2.493 23 I HA -0.043 4.132 4.170 0.007 0.000 0.254 23 I C 2.459 178.592 176.117 0.027 0.000 1.160 23 I CA 1.286 62.616 61.300 0.050 0.000 1.445 23 I CB -1.355 36.702 38.000 0.095 0.000 1.086 23 I HN 0.768 nan 8.210 nan 0.000 0.433 24 E N 1.277 121.492 120.200 0.025 0.000 2.208 24 E HA -0.178 4.177 4.350 0.007 0.000 0.193 24 E C 1.849 178.453 176.600 0.007 0.000 0.988 24 E CA 0.991 57.400 56.400 0.016 0.000 0.828 24 E CB -0.123 29.587 29.700 0.016 0.000 0.763 24 E HN 0.336 nan 8.360 nan 0.000 0.478 25 N N -1.193 117.509 118.700 0.003 0.000 2.270 25 N HA -0.082 4.663 4.740 0.007 0.000 0.181 25 N C 1.412 176.917 175.510 -0.008 0.000 1.016 25 N CA 0.936 53.983 53.050 -0.004 0.000 0.870 25 N CB 0.175 38.658 38.487 -0.007 0.000 0.979 25 N HN 0.012 nan 8.380 nan 0.000 0.431 26 V N 0.720 120.629 119.914 -0.009 0.000 2.427 26 V HA -0.171 3.954 4.120 0.007 0.000 0.248 26 V C 1.974 178.063 176.094 -0.009 0.000 1.051 26 V CA 1.445 63.735 62.300 -0.016 0.000 1.048 26 V CB -0.319 31.490 31.823 -0.023 0.000 0.666 26 V HN 0.302 nan 8.190 nan 0.000 0.456 27 K N 0.335 120.734 120.400 -0.002 0.000 2.057 27 K HA -0.111 4.214 4.320 0.007 0.000 0.207 27 K C 2.297 178.898 176.600 0.001 0.000 1.049 27 K CA 1.444 57.733 56.287 0.002 0.000 0.931 27 K CB -0.401 32.103 32.500 0.007 0.000 0.714 27 K HN 0.470 nan 8.250 nan 0.000 0.440 28 A N 1.922 124.742 122.820 -0.000 0.000 1.933 28 A HA -0.192 4.132 4.320 0.007 0.000 0.218 28 A C 1.825 179.407 177.584 -0.003 0.000 1.175 28 A CA 1.472 53.509 52.037 -0.001 0.000 0.628 28 A CB -0.247 18.752 19.000 -0.002 0.000 0.814 28 A HN 0.200 nan 8.150 nan 0.000 0.444 29 K N -0.578 119.818 120.400 -0.007 0.000 2.097 29 K HA -0.021 4.303 4.320 0.007 0.000 0.205 29 K C 1.748 178.344 176.600 -0.006 0.000 1.050 29 K CA 1.396 57.677 56.287 -0.010 0.000 0.938 29 K CB -0.344 32.145 32.500 -0.017 0.000 0.718 29 K HN 0.486 nan 8.250 nan 0.000 0.442 30 I N 1.626 122.193 120.570 -0.004 0.000 2.226 30 I HA -0.308 3.867 4.170 0.007 0.000 0.245 30 I C 2.891 179.010 176.117 0.004 0.000 1.100 30 I CA 1.272 62.573 61.300 0.001 0.000 1.374 30 I CB -0.198 37.804 38.000 0.004 0.000 1.057 30 I HN 0.247 nan 8.210 nan 0.000 0.413 31 Q N 0.866 120.668 119.800 0.003 0.000 2.061 31 Q HA -0.277 4.067 4.340 0.007 0.000 0.204 31 Q C 1.741 177.743 176.000 0.003 0.000 0.984 31 Q CA 2.100 57.906 55.803 0.004 0.000 0.846 31 Q CB -0.058 28.682 28.738 0.003 0.000 0.902 31 Q HN 0.421 nan 8.270 nan 0.000 0.421 32 D N 0.181 120.581 120.400 0.001 0.000 2.133 32 D HA -0.187 4.457 4.640 0.007 0.000 0.195 32 D C 1.792 178.092 176.300 0.001 0.000 0.997 32 D CA 1.661 55.661 54.000 0.000 0.000 0.840 32 D CB -0.053 40.746 40.800 -0.003 0.000 0.947 32 D HN 0.182 nan 8.370 nan 0.000 0.452 33 K N 0.500 120.901 120.400 0.002 0.000 2.168 33 K HA 0.001 4.325 4.320 0.007 0.000 0.201 33 K C 1.440 178.044 176.600 0.007 0.000 1.049 33 K CA 1.022 57.312 56.287 0.004 0.000 0.974 33 K CB 0.267 32.769 32.500 0.004 0.000 0.792 33 K HN -0.125 nan 8.250 nan 0.000 0.463 34 E N -0.829 119.376 120.200 0.008 0.000 2.489 34 E HA 0.195 4.550 4.350 0.007 0.000 0.204 34 E C 0.647 177.252 176.600 0.008 0.000 1.006 34 E CA 0.618 57.024 56.400 0.010 0.000 0.936 34 E CB 0.807 30.515 29.700 0.013 0.000 1.002 34 E HN 0.480 nan 8.360 nan 0.000 0.488 35 G N 2.216 111.020 108.800 0.007 0.000 2.162 35 G HA2 -0.295 3.669 3.960 0.007 0.000 0.260 35 G HA3 -0.295 3.669 3.960 0.007 0.000 0.260 35 G C 0.351 175.255 174.900 0.007 0.000 0.976 35 G CA 0.316 45.420 45.100 0.006 0.000 0.655 35 G HN 0.272 nan 8.290 nan 0.000 0.533 36 I N 1.802 122.377 120.570 0.008 0.000 2.379 36 I HA 0.240 4.415 4.170 0.007 0.000 0.290 36 I C -1.812 174.310 176.117 0.008 0.000 1.063 36 I CA -2.115 59.191 61.300 0.009 0.000 1.351 36 I CB 0.955 38.962 38.000 0.011 0.000 1.410 36 I HN -0.145 nan 8.210 nan 0.000 0.505 37 P HA -0.001 nan 4.420 nan 0.000 0.264 37 P C -1.965 175.339 177.300 0.008 0.000 1.183 37 P CA -0.679 62.425 63.100 0.007 0.000 0.763 37 P CB 0.166 31.870 31.700 0.007 0.000 0.807 38 P HA -0.194 nan 4.420 nan 0.000 0.218 38 P C 0.934 178.240 177.300 0.010 0.000 1.148 38 P CA 1.430 64.535 63.100 0.008 0.000 0.822 38 P CB 0.010 31.714 31.700 0.007 0.000 0.784 39 D N -0.765 119.641 120.400 0.009 0.000 2.219 39 D HA -0.117 4.527 4.640 0.007 0.000 0.205 39 D C 1.596 177.902 176.300 0.010 0.000 0.970 39 D CA 1.016 55.022 54.000 0.009 0.000 0.851 39 D CB -0.114 40.690 40.800 0.008 0.000 0.943 39 D HN 0.361 nan 8.370 nan 0.000 0.488 40 Q N -0.064 119.742 119.800 0.010 0.000 2.360 40 Q HA 0.092 4.437 4.340 0.007 0.000 0.202 40 Q C 0.071 176.079 176.000 0.012 0.000 0.915 40 Q CA 0.106 55.915 55.803 0.010 0.000 0.943 40 Q CB 0.517 29.260 28.738 0.010 0.000 1.064 40 Q HN 0.307 nan 8.270 nan 0.000 0.511 41 Q N 0.920 120.728 119.800 0.013 0.000 2.256 41 Q HA 0.424 4.769 4.340 0.007 0.000 0.257 41 Q C -0.538 175.472 176.000 0.017 0.000 0.936 41 Q CA -0.568 55.244 55.803 0.016 0.000 0.903 41 Q CB 1.371 30.118 28.738 0.015 0.000 1.263 41 Q HN -0.107 nan 8.270 nan 0.000 0.440 42 R N 2.137 122.649 120.500 0.020 0.000 2.476 42 R HA 0.454 4.799 4.340 0.007 0.000 0.305 42 R C -1.269 175.046 176.300 0.026 0.000 0.965 42 R CA -0.905 55.206 56.100 0.019 0.000 0.867 42 R CB 1.158 31.468 30.300 0.017 0.000 1.176 42 R HN 0.434 nan 8.270 nan 0.000 0.447 43 L N 4.636 125.870 121.223 0.017 0.000 2.309 43 L HA 0.564 4.909 4.340 0.007 0.000 0.282 43 L C 0.019 176.898 176.870 0.015 0.000 1.036 43 L CA -0.623 54.229 54.840 0.020 0.000 0.806 43 L CB 1.287 43.345 42.059 -0.002 0.000 1.220 43 L HN 0.433 nan 8.230 nan 0.000 0.429 44 I N 3.163 123.771 120.570 0.065 0.000 2.545 44 I HA 0.411 4.585 4.170 0.007 0.000 0.292 44 I C -0.963 175.271 176.117 0.195 0.000 1.040 44 I CA -0.594 60.764 61.300 0.097 0.000 1.068 44 I CB 1.936 40.013 38.000 0.128 0.000 1.251 44 I HN 0.348 nan 8.210 nan 0.000 0.424 45 F N 4.817 124.737 119.950 -0.051 0.000 2.539 45 F HA 0.668 5.199 4.527 0.006 0.000 0.318 45 F C 0.686 176.479 175.800 -0.012 0.000 1.135 45 F CA -0.741 57.232 58.000 -0.044 0.000 0.915 45 F CB 1.807 40.737 39.000 -0.116 0.000 1.176 45 F HN 0.766 nan 8.300 nan 0.000 0.440 46 A N 3.866 126.410 122.820 -0.461 0.000 2.745 46 A HA 0.142 4.467 4.320 0.007 0.000 0.296 46 A C 1.616 179.092 177.584 -0.181 0.000 1.500 46 A CA 1.588 53.357 52.037 -0.447 0.000 0.766 46 A CB -2.123 16.439 19.000 -0.729 0.000 1.030 46 A HN 2.675 nan 8.150 nan 0.000 0.489 47 G N -1.890 106.863 108.800 -0.079 0.000 2.179 47 G HA2 -0.241 3.723 3.960 0.007 0.000 0.260 47 G HA3 -0.241 3.723 3.960 0.007 0.000 0.260 47 G C 0.070 174.947 174.900 -0.039 0.000 0.977 47 G CA 1.436 46.502 45.100 -0.057 0.000 0.641 47 G HN 1.911 nan 8.290 nan 0.000 0.533 48 K N 0.615 120.995 120.400 -0.035 0.000 2.318 48 K HA 0.562 4.887 4.320 0.007 0.000 0.249 48 K C -0.319 176.261 176.600 -0.034 0.000 0.942 48 K CA -0.680 55.590 56.287 -0.027 0.000 0.808 48 K CB 1.568 34.056 32.500 -0.021 0.000 1.189 48 K HN 0.228 nan 8.250 nan 0.000 0.428 49 Q N 2.903 122.686 119.800 -0.028 0.000 2.314 49 Q HA 0.181 4.526 4.340 0.007 0.000 0.258 49 Q C -0.715 175.238 176.000 -0.077 0.000 0.954 49 Q CA -0.674 55.109 55.803 -0.033 0.000 0.890 49 Q CB 0.713 29.447 28.738 -0.007 0.000 1.210 49 Q HN 0.367 nan 8.270 nan 0.000 0.410 50 L N 3.283 124.439 121.223 -0.112 0.000 2.334 50 L HA 0.318 4.662 4.340 0.007 0.000 0.277 50 L C -0.261 176.629 176.870 0.032 0.000 1.075 50 L CA -0.017 54.725 54.840 -0.163 0.000 0.804 50 L CB 1.286 43.183 42.059 -0.271 0.000 1.174 50 L HN 0.628 nan 8.230 nan 0.000 0.438 51 E N 1.046 121.358 120.200 0.187 0.000 2.200 51 E HA 0.144 4.499 4.350 0.007 0.000 0.283 51 E C 0.455 177.147 176.600 0.152 0.000 1.015 51 E CA -0.154 56.345 56.400 0.165 0.000 0.819 51 E CB 0.748 30.560 29.700 0.187 0.000 1.081 51 E HN 0.385 nan 8.360 nan 0.000 0.397 52 D N 2.550 123.003 120.400 0.088 0.000 2.172 52 D HA -0.171 4.474 4.640 0.007 0.000 0.196 52 D C 1.403 177.736 176.300 0.055 0.000 0.999 52 D CA 1.554 55.591 54.000 0.063 0.000 0.856 52 D CB 0.083 40.907 40.800 0.040 0.000 0.934 52 D HN 0.645 nan 8.370 nan 0.000 0.453 53 G N -0.508 108.323 108.800 0.052 0.000 3.042 53 G HA2 -0.000 3.964 3.960 0.007 0.000 0.212 53 G HA3 -0.000 3.964 3.960 0.007 0.000 0.212 53 G C 0.665 175.572 174.900 0.011 0.000 1.166 53 G CA -0.266 44.850 45.100 0.027 0.000 0.767 53 G HN 0.117 nan 8.290 nan 0.000 0.546 54 R N 0.197 120.715 120.500 0.030 0.000 2.674 54 R HA 0.512 4.856 4.340 0.007 0.000 0.266 54 R C 0.209 176.501 176.300 -0.013 0.000 1.016 54 R CA -0.353 55.715 56.100 -0.053 0.000 1.062 54 R CB 0.829 31.004 30.300 -0.207 0.000 1.142 54 R HN 0.176 nan 8.270 nan 0.000 0.517 55 T N -1.950 112.560 114.554 -0.073 0.000 2.912 55 T HA 0.256 4.611 4.350 0.007 0.000 0.280 55 T C 1.603 176.308 174.700 0.009 0.000 0.989 55 T CA -0.838 61.246 62.100 -0.027 0.000 0.995 55 T CB 0.716 69.556 68.868 -0.046 0.000 1.077 55 T HN 0.452 nan 8.240 nan 0.000 0.531 56 L N 1.202 122.437 121.223 0.019 0.000 2.042 56 L HA -0.123 4.222 4.340 0.007 0.000 0.210 56 L C 3.196 180.059 176.870 -0.011 0.000 1.076 56 L CA 1.851 56.699 54.840 0.013 0.000 0.749 56 L CB -0.899 41.127 42.059 -0.056 0.000 0.893 56 L HN 0.947 nan 8.230 nan 0.000 0.432 57 S N -1.135 114.540 115.700 -0.041 0.000 2.399 57 S HA -0.190 4.285 4.470 0.007 0.000 0.231 57 S C 1.530 176.094 174.600 -0.059 0.000 1.022 57 S CA 1.250 59.423 58.200 -0.045 0.000 0.983 57 S CB -0.472 62.703 63.200 -0.043 0.000 0.803 57 S HN 0.381 nan 8.310 nan 0.000 0.480 58 D N 0.693 121.016 120.400 -0.128 0.000 2.218 58 D HA -0.051 4.594 4.640 0.007 0.000 0.204 58 D C 0.795 176.947 176.300 -0.247 0.000 0.976 58 D CA 1.061 54.922 54.000 -0.232 0.000 0.853 58 D CB -0.290 40.276 40.800 -0.389 0.000 0.939 58 D HN 0.578 nan 8.370 nan 0.000 0.481 59 Y N -0.177 120.124 120.300 0.002 0.000 2.468 59 Y HA 0.113 4.668 4.550 0.008 0.000 0.268 59 Y C 0.612 176.556 175.900 0.074 0.000 1.177 59 Y CA -0.446 57.684 58.100 0.051 0.000 1.265 59 Y CB -0.190 38.295 38.460 0.041 0.000 1.103 59 Y HN -0.171 nan 8.280 nan 0.000 0.522 60 N N 0.769 119.546 118.700 0.128 0.000 2.758 60 N HA -0.229 4.516 4.740 0.007 0.000 0.248 60 N C -1.023 174.505 175.510 0.031 0.000 1.076 60 N CA 0.297 53.404 53.050 0.094 0.000 0.696 60 N CB -1.531 37.042 38.487 0.144 0.000 0.979 60 N HN 0.375 nan 8.380 nan 0.000 0.550 61 I N 1.255 121.740 120.570 -0.142 0.000 2.322 61 I HA 0.099 4.273 4.170 0.007 0.000 0.292 61 I C 1.032 177.040 176.117 -0.181 0.000 1.060 61 I CA -0.143 60.916 61.300 -0.402 0.000 1.309 61 I CB 0.670 38.317 38.000 -0.589 0.000 1.415 61 I HN 0.210 nan 8.210 nan 0.000 0.492 62 Q N 5.426 125.164 119.800 -0.104 0.000 2.207 62 Q HA 0.396 4.740 4.340 0.007 0.000 0.237 62 Q C -0.372 175.588 176.000 -0.067 0.000 0.998 62 Q CA -1.226 54.543 55.803 -0.056 0.000 0.951 62 Q CB 1.222 29.957 28.738 -0.005 0.000 1.213 62 Q HN 0.466 nan 8.270 nan 0.000 0.499 63 K N 0.704 121.073 120.400 -0.053 0.000 2.527 63 K HA -0.067 4.257 4.320 0.007 0.000 0.278 63 K C -0.375 176.199 176.600 -0.043 0.000 0.981 63 K CA 0.001 56.248 56.287 -0.066 0.000 1.009 63 K CB 0.241 32.714 32.500 -0.046 0.000 0.895 63 K HN 0.463 nan 8.250 nan 0.000 0.493 64 E N -0.551 119.592 120.200 -0.096 0.000 3.070 64 E HA -0.167 4.187 4.350 0.007 0.000 0.285 64 E C -0.989 175.672 176.600 0.102 0.000 0.972 64 E CA 1.068 57.458 56.400 -0.017 0.000 0.915 64 E CB -1.713 28.067 29.700 0.133 0.000 1.466 64 E HN 0.656 nan 8.360 nan 0.000 0.432 65 S N -0.493 115.206 115.700 -0.002 0.000 2.614 65 S HA 0.538 5.012 4.470 0.007 0.000 0.265 65 S C 0.368 175.064 174.600 0.161 0.000 1.303 65 S CA -0.116 58.146 58.200 0.104 0.000 1.000 65 S CB 1.381 64.559 63.200 -0.037 0.000 0.935 65 S HN 0.153 nan 8.310 nan 0.000 0.551 66 T N 2.514 117.213 114.554 0.240 0.000 2.807 66 T HA 0.547 4.901 4.350 0.007 0.000 0.279 66 T C -0.548 174.189 174.700 0.063 0.000 0.993 66 T CA -0.510 61.688 62.100 0.164 0.000 0.970 66 T CB 0.449 69.369 68.868 0.086 0.000 0.950 66 T HN 0.300 nan 8.240 nan 0.000 0.441 67 L N 2.751 123.943 121.223 -0.053 0.000 2.313 67 L HA 0.639 4.984 4.340 0.007 0.000 0.268 67 L C -0.085 176.634 176.870 -0.252 0.000 1.010 67 L CA -1.165 53.639 54.840 -0.060 0.000 0.814 67 L CB 1.640 43.678 42.059 -0.035 0.000 1.304 67 L HN 0.572 nan 8.230 nan 0.000 0.441 68 H N 1.148 120.269 119.070 0.085 0.000 2.731 68 H HA 0.549 5.108 4.556 0.005 0.000 0.368 68 H C -1.250 174.099 175.328 0.036 0.000 1.168 68 H CA -0.697 55.384 56.048 0.056 0.000 1.181 68 H CB 3.115 32.901 29.762 0.040 0.000 1.743 68 H HN 0.198 nan 8.280 nan 0.000 0.547 69 L N 2.551 123.867 121.223 0.155 0.000 2.381 69 L HA 0.448 4.792 4.340 0.007 0.000 0.274 69 L C -0.987 175.925 176.870 0.071 0.000 0.988 69 L CA -0.766 54.125 54.840 0.086 0.000 0.824 69 L CB 1.401 43.496 42.059 0.060 0.000 1.263 69 L HN 0.434 nan 8.230 nan 0.000 0.410 70 V N 2.650 122.594 119.914 0.049 0.000 2.914 70 V HA 0.675 4.799 4.120 0.007 0.000 0.314 70 V C -0.551 175.557 176.094 0.023 0.000 1.084 70 V CA -0.939 61.380 62.300 0.030 0.000 0.963 70 V CB 1.764 33.599 31.823 0.020 0.000 1.025 70 V HN 0.697 nan 8.190 nan 0.000 0.432 71 L N 2.661 123.894 121.223 0.017 0.000 2.322 71 L HA 0.683 5.027 4.340 0.007 0.000 0.279 71 L C 0.253 177.130 176.870 0.011 0.000 1.036 71 L CA -0.627 54.221 54.840 0.014 0.000 0.807 71 L CB 1.401 43.468 42.059 0.013 0.000 1.226 71 L HN 0.780 nan 8.230 nan 0.000 0.433 72 R N 3.411 123.917 120.500 0.010 0.000 2.332 72 R HA 0.489 4.833 4.340 0.007 0.000 0.306 72 R C -1.233 175.072 176.300 0.008 0.000 1.117 72 R CA -0.305 55.800 56.100 0.008 0.000 1.108 72 R CB 0.431 30.736 30.300 0.008 0.000 1.126 72 R HN 0.619 nan 8.270 nan 0.000 0.548 73 L N 3.775 125.002 121.223 0.007 0.000 2.360 73 L HA 0.489 4.834 4.340 0.007 0.000 0.271 73 L C 0.906 177.779 176.870 0.005 0.000 1.057 73 L CA -0.409 54.435 54.840 0.006 0.000 0.803 73 L CB 1.775 43.838 42.059 0.006 0.000 1.207 73 L HN 0.781 nan 8.230 nan 0.000 0.445 74 R N 0.781 121.283 120.500 0.005 0.000 4.142 74 R HA 0.216 4.561 4.340 0.007 0.000 0.135 74 R C 0.439 176.741 176.300 0.004 0.000 0.823 74 R CA 0.227 56.329 56.100 0.004 0.000 0.963 74 R CB 0.515 30.818 30.300 0.004 0.000 1.474 74 R HN 0.774 nan 8.270 nan 0.000 0.460 75 G N -0.303 108.499 108.800 0.004 0.000 2.583 75 G HA2 0.578 4.543 3.960 0.007 0.000 0.280 75 G HA3 0.578 4.543 3.960 0.007 0.000 0.280 75 G C -0.466 174.436 174.900 0.003 0.000 1.376 75 G CA 0.119 45.221 45.100 0.003 0.000 1.043 75 G HN 0.404 nan 8.290 nan 0.000 0.538 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 76 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925