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 1qfw_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEPLRPRcRP INATLAVEKE GcPVcITVNT TIcAGYcPTM TRVLQGVLPA DATA SEQUENCE LPQVVcNYRD VRFESIRLPG cPRGVNPVVS YAVALScQcA LcRRSTTDcG DATA SEQUENCE GPKDHPLTcD D 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.290 56.287 0.004 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 E N 0.997 121.198 120.200 0.002 0.000 2.489 3 E HA 0.618 4.968 4.350 0.000 0.000 0.201 3 E C -1.459 175.139 176.600 -0.003 0.000 0.752 3 E CA -0.808 55.591 56.400 -0.002 0.000 0.948 3 E CB 1.161 30.859 29.700 -0.003 0.000 1.871 3 E HN 0.363 nan 8.360 nan 0.000 0.383 4 P HA -0.039 nan 4.420 nan 0.000 0.230 4 P C 0.285 177.573 177.300 -0.020 0.000 1.291 4 P CA 0.387 63.478 63.100 -0.015 0.000 0.702 4 P CB 0.061 31.747 31.700 -0.023 0.000 0.903 5 L N -1.321 119.882 121.223 -0.033 0.000 3.108 5 L HA 0.415 4.755 4.340 0.000 0.000 0.251 5 L C 1.309 178.125 176.870 -0.090 0.000 1.315 5 L CA 0.277 55.092 54.840 -0.041 0.000 1.048 5 L CB -0.715 41.321 42.059 -0.038 0.000 1.432 5 L HN 0.248 nan 8.230 nan 0.000 0.543 6 R N -0.214 120.211 120.500 -0.124 0.000 2.615 6 R HA 0.421 4.761 4.340 0.000 0.000 0.448 6 R C -2.607 173.584 176.300 -0.182 0.000 1.009 6 R CA -0.758 55.172 56.100 -0.284 0.000 1.111 6 R CB -1.263 28.872 30.300 -0.276 0.000 1.461 6 R HN 0.078 nan 8.270 nan 0.000 0.587 7 P HA 0.021 nan 4.420 nan 0.000 0.266 7 P C -0.383 176.979 177.300 0.102 0.000 1.193 7 P CA -0.118 63.015 63.100 0.055 0.000 0.770 7 P CB 0.516 32.252 31.700 0.059 0.000 0.836 8 R N 1.808 122.342 120.500 0.056 0.000 2.490 8 R HA 0.243 4.583 4.340 0.000 0.000 0.278 8 R C -0.204 176.115 176.300 0.032 0.000 1.069 8 R CA -0.477 55.654 56.100 0.051 0.000 1.080 8 R CB 0.160 30.477 30.300 0.029 0.000 1.030 8 R HN 0.629 nan 8.270 nan 0.000 0.491 9 c N 5.765 124.380 118.600 0.024 0.000 2.531 9 c HA 0.123 4.693 4.570 0.000 0.000 0.401 9 c C 0.146 174.232 174.090 -0.007 0.000 1.473 9 c CA -0.007 56.321 56.329 -0.002 0.000 1.472 9 c CB -1.455 41.047 42.510 -0.013 0.000 2.429 9 c HN 0.855 nan 8.230 nan 0.000 0.620 10 R N 6.617 127.108 120.500 -0.015 0.000 2.561 10 R HA 0.651 4.991 4.340 0.000 0.000 0.297 10 R C -3.132 173.145 176.300 -0.039 0.000 0.969 10 R CA -1.585 54.504 56.100 -0.018 0.000 0.879 10 R CB 1.568 31.866 30.300 -0.005 0.000 1.178 10 R HN 0.400 nan 8.270 nan 0.000 0.445 11 P HA 0.144 nan 4.420 nan 0.000 0.276 11 P C -0.954 176.324 177.300 -0.036 0.000 1.235 11 P CA -0.296 62.773 63.100 -0.052 0.000 0.772 11 P CB 0.792 32.473 31.700 -0.031 0.000 0.871 12 I N 2.626 123.170 120.570 -0.044 0.000 2.785 12 I HA 0.334 4.504 4.170 0.000 0.000 0.302 12 I C -0.315 175.791 176.117 -0.018 0.000 1.069 12 I CA -1.201 60.083 61.300 -0.027 0.000 1.045 12 I CB 1.628 39.611 38.000 -0.029 0.000 1.236 12 I HN 0.181 nan 8.210 nan 0.000 0.429 13 N N 4.140 122.836 118.700 -0.007 0.000 2.453 13 N HA 0.668 5.408 4.740 0.000 0.000 0.253 13 N C -1.074 174.435 175.510 -0.003 0.000 1.252 13 N CA 0.288 53.339 53.050 0.002 0.000 0.917 13 N CB 0.740 39.229 38.487 0.004 0.000 1.117 13 N HN 0.796 nan 8.380 nan 0.000 0.442 14 A N -0.101 122.721 122.820 0.004 0.000 2.590 14 A HA 0.430 4.751 4.320 0.000 0.000 0.296 14 A C -0.906 176.677 177.584 -0.001 0.000 1.050 14 A CA -1.014 51.021 52.037 -0.003 0.000 0.697 14 A CB 0.430 19.426 19.000 -0.006 0.000 1.277 14 A HN 0.571 nan 8.150 nan 0.000 0.411 15 T N 0.076 114.622 114.554 -0.013 0.000 2.728 15 T HA 0.562 4.912 4.350 0.000 0.000 0.296 15 T C -0.477 174.206 174.700 -0.028 0.000 0.940 15 T CA -0.295 61.791 62.100 -0.025 0.000 1.013 15 T CB 0.505 69.355 68.868 -0.030 0.000 0.912 15 T HN 1.065 nan 8.240 nan 0.000 0.484 16 L N 4.002 125.204 121.223 -0.034 0.000 2.287 16 L HA 0.706 5.047 4.340 0.000 0.000 0.287 16 L C 0.296 177.136 176.870 -0.051 0.000 1.022 16 L CA -0.593 54.231 54.840 -0.027 0.000 0.814 16 L CB 0.867 42.927 42.059 0.002 0.000 1.217 16 L HN 0.938 nan 8.230 nan 0.000 0.420 17 A N 4.627 127.428 122.820 -0.032 0.000 2.488 17 A HA 0.473 4.793 4.320 0.000 0.000 0.249 17 A C -0.534 177.040 177.584 -0.017 0.000 1.083 17 A CA -0.054 51.966 52.037 -0.028 0.000 0.768 17 A CB 0.431 19.425 19.000 -0.011 0.000 1.017 17 A HN 0.749 nan 8.150 nan 0.000 0.496 18 V N 4.431 124.323 119.914 -0.036 0.000 2.482 18 V HA 0.634 4.754 4.120 0.000 0.000 0.295 18 V C -0.641 175.449 176.094 -0.006 0.000 1.026 18 V CA -0.288 61.998 62.300 -0.023 0.000 0.856 18 V CB 1.273 33.046 31.823 -0.084 0.000 1.001 18 V HN 1.075 nan 8.190 nan 0.000 0.424 19 E N 5.005 125.216 120.200 0.017 0.000 2.383 19 E HA 0.586 4.936 4.350 0.000 0.000 0.275 19 E C -1.541 175.074 176.600 0.025 0.000 0.918 19 E CA -1.158 55.253 56.400 0.019 0.000 0.764 19 E CB 2.881 32.594 29.700 0.021 0.000 1.252 19 E HN 0.513 nan 8.360 nan 0.000 0.449 20 K N 1.230 121.643 120.400 0.020 0.000 2.316 20 K HA 0.160 4.480 4.320 0.000 0.000 0.251 20 K C -0.880 175.728 176.600 0.013 0.000 0.934 20 K CA -0.671 55.627 56.287 0.019 0.000 0.802 20 K CB 1.975 34.486 32.500 0.020 0.000 1.171 20 K HN 0.659 nan 8.250 nan 0.000 0.426 21 E N 2.393 122.600 120.200 0.010 0.000 1.939 21 E HA 0.090 4.440 4.350 0.000 0.000 0.259 21 E C 0.076 176.679 176.600 0.005 0.000 1.259 21 E CA 0.401 56.805 56.400 0.006 0.000 0.971 21 E CB -0.129 29.573 29.700 0.004 0.000 1.055 21 E HN 0.877 nan 8.360 nan 0.000 0.420 22 G N 3.127 111.930 108.800 0.005 0.000 3.989 22 G HA2 -0.101 3.860 3.960 0.000 0.000 0.183 22 G HA3 -0.101 3.860 3.960 0.000 0.000 0.183 22 G C -0.329 174.574 174.900 0.005 0.000 0.892 22 G CA 0.207 45.309 45.100 0.004 0.000 0.914 22 G HN 0.596 nan 8.290 nan 0.000 0.347 23 c N 0.676 119.279 118.600 0.006 0.000 2.498 23 c HA 0.733 5.303 4.570 0.000 0.000 0.316 23 c C -1.658 172.435 174.090 0.006 0.000 1.209 23 c CA -1.854 54.479 56.329 0.006 0.000 1.518 23 c CB 1.778 44.292 42.510 0.006 0.000 2.147 23 c HN 0.221 nan 8.230 nan 0.000 0.483 24 P HA 0.042 nan 4.420 nan 0.000 0.252 24 P C 0.239 177.542 177.300 0.005 0.000 1.265 24 P CA 0.537 63.641 63.100 0.006 0.000 0.775 24 P CB -0.462 31.241 31.700 0.005 0.000 1.128 25 V N -1.828 118.089 119.914 0.005 0.000 2.220 25 V HA 0.256 4.376 4.120 0.000 0.000 0.265 25 V C 0.302 176.396 176.094 0.001 0.000 1.078 25 V CA -1.456 60.846 62.300 0.002 0.000 0.872 25 V CB -0.332 31.492 31.823 0.001 0.000 1.121 25 V HN 0.022 nan 8.190 nan 0.000 0.460 26 c N 7.093 125.694 118.600 0.002 0.000 2.629 26 c HA 0.636 5.206 4.570 0.000 0.000 0.410 26 c C 0.659 174.743 174.090 -0.010 0.000 1.339 26 c CA -0.523 55.806 56.329 0.000 0.000 1.810 26 c CB -1.366 41.149 42.510 0.009 0.000 2.549 26 c HN 0.910 nan 8.230 nan 0.000 0.589 27 I N 3.857 124.414 120.570 -0.021 0.000 3.709 27 I HA 0.800 4.970 4.170 0.000 0.000 0.274 27 I C -0.146 175.941 176.117 -0.051 0.000 1.240 27 I CA -0.431 60.848 61.300 -0.035 0.000 1.076 27 I CB 1.858 39.833 38.000 -0.041 0.000 1.389 27 I HN 0.417 nan 8.210 nan 0.000 0.529 28 T N 1.489 116.002 114.554 -0.069 0.000 2.933 28 T HA 0.640 4.990 4.350 0.000 0.000 0.305 28 T C -0.694 173.933 174.700 -0.121 0.000 1.092 28 T CA -0.527 61.523 62.100 -0.083 0.000 1.008 28 T CB 2.053 70.887 68.868 -0.057 0.000 1.102 28 T HN 0.702 nan 8.240 nan 0.000 0.469 29 V N 0.418 120.235 119.914 -0.160 0.000 3.102 29 V HA 0.726 4.846 4.120 0.000 0.000 0.312 29 V C -0.375 175.649 176.094 -0.117 0.000 1.135 29 V CA -1.763 60.411 62.300 -0.210 0.000 1.022 29 V CB 1.807 33.314 31.823 -0.526 0.000 1.056 29 V HN 1.018 nan 8.190 nan 0.000 0.436 30 N N 0.404 119.065 118.700 -0.065 0.000 2.497 30 N HA 0.594 5.334 4.740 0.000 0.000 0.271 30 N C -0.427 175.125 175.510 0.070 0.000 1.142 30 N CA -0.115 52.941 53.050 0.010 0.000 0.965 30 N CB 1.548 40.057 38.487 0.037 0.000 1.077 30 N HN 0.904 nan 8.380 nan 0.000 0.462 31 T N 0.447 115.043 114.554 0.069 0.000 2.775 31 T HA 0.318 4.668 4.350 0.000 0.000 0.320 31 T C -1.575 173.169 174.700 0.075 0.000 1.597 31 T CA -0.647 61.523 62.100 0.116 0.000 1.022 31 T CB 1.451 70.407 68.868 0.147 0.000 1.485 31 T HN 0.569 nan 8.240 nan 0.000 0.494 32 T N 2.998 117.602 114.554 0.084 0.000 2.791 32 T HA 0.656 5.006 4.350 0.000 0.000 0.288 32 T C 0.006 174.731 174.700 0.042 0.000 0.999 32 T CA -0.580 61.549 62.100 0.048 0.000 0.952 32 T CB 0.064 68.957 68.868 0.040 0.000 0.938 32 T HN 0.602 nan 8.240 nan 0.000 0.444 33 I N -0.931 119.622 120.570 -0.029 0.000 2.750 33 I HA 0.726 4.896 4.170 0.000 0.000 0.308 33 I C -0.439 175.537 176.117 -0.234 0.000 1.016 33 I CA -0.995 60.221 61.300 -0.141 0.000 1.098 33 I CB 1.331 39.274 38.000 -0.096 0.000 1.279 33 I HN 0.450 nan 8.210 nan 0.000 0.454 34 c N 4.290 122.629 118.600 -0.435 0.000 2.452 34 c HA 0.873 5.443 4.570 0.000 0.000 0.379 34 c C 0.504 174.464 174.090 -0.216 0.000 1.275 34 c CA 0.200 56.332 56.329 -0.328 0.000 2.056 34 c CB -0.043 42.204 42.510 -0.438 0.000 2.506 34 c HN 0.937 nan 8.230 nan 0.000 0.560 35 A N 2.504 125.239 122.820 -0.141 0.000 2.594 35 A HA 0.923 5.243 4.320 0.000 0.000 0.296 35 A C -0.435 177.104 177.584 -0.073 0.000 1.056 35 A CA 0.298 52.268 52.037 -0.111 0.000 0.693 35 A CB 0.914 19.855 19.000 -0.098 0.000 1.278 35 A HN 1.880 nan 8.150 nan 0.000 0.408 36 G N -0.635 108.115 108.800 -0.082 0.000 2.344 36 G HA2 0.490 4.450 3.960 0.000 0.000 0.282 36 G HA3 0.490 4.450 3.960 0.000 0.000 0.282 36 G C -2.127 172.737 174.900 -0.060 0.000 1.281 36 G CA -0.544 44.546 45.100 -0.016 0.000 0.877 36 G HN 1.034 nan 8.290 nan 0.000 0.494 37 Y N -0.578 119.709 120.300 -0.022 0.000 2.364 37 Y HA 0.650 5.200 4.550 0.000 0.000 0.340 37 Y C 0.466 176.357 175.900 -0.016 0.000 0.975 37 Y CA -0.401 57.688 58.100 -0.017 0.000 1.089 37 Y CB 2.076 40.528 38.460 -0.014 0.000 1.192 37 Y HN 0.658 nan 8.280 nan 0.000 0.454 38 c N 5.366 124.042 118.600 0.127 0.000 2.667 38 c HA 0.592 5.163 4.570 0.000 0.000 0.323 38 c C -2.133 171.998 174.090 0.068 0.000 1.214 38 c CA -1.604 54.769 56.329 0.073 0.000 1.721 38 c CB 1.469 43.996 42.510 0.028 0.000 2.275 38 c HN 0.653 nan 8.230 nan 0.000 0.491 39 P HA 0.387 nan 4.420 nan 0.000 0.276 39 P C -0.913 176.403 177.300 0.027 0.000 1.235 39 P CA 0.429 63.549 63.100 0.033 0.000 0.772 39 P CB 0.806 32.520 31.700 0.023 0.000 0.871 40 T N 0.057 114.627 114.554 0.026 0.000 2.840 40 T HA 0.716 5.066 4.350 0.000 0.000 0.317 40 T C -0.214 174.497 174.700 0.018 0.000 1.401 40 T CA -0.885 61.227 62.100 0.020 0.000 1.028 40 T CB 1.639 70.519 68.868 0.021 0.000 1.317 40 T HN 0.668 nan 8.240 nan 0.000 0.495 41 M N -0.400 119.208 119.600 0.014 0.000 3.693 41 M HA 0.807 5.287 4.480 0.000 0.000 0.313 41 M C -1.488 174.818 176.300 0.010 0.000 1.498 41 M CA -0.972 54.335 55.300 0.012 0.000 0.845 41 M CB 1.485 34.091 32.600 0.010 0.000 1.920 41 M HN 0.749 nan 8.290 nan 0.000 0.471 42 T N -1.005 113.554 114.554 0.008 0.000 2.831 42 T HA 0.784 5.134 4.350 0.000 0.000 0.287 42 T C -1.186 173.518 174.700 0.006 0.000 1.070 42 T CA -0.957 61.147 62.100 0.007 0.000 1.010 42 T CB 2.179 71.052 68.868 0.007 0.000 1.264 42 T HN 0.855 nan 8.240 nan 0.000 0.532 43 R N -0.566 119.937 120.500 0.005 0.000 2.750 43 R HA 0.718 5.058 4.340 0.000 0.000 0.281 43 R C -0.512 175.790 176.300 0.004 0.000 0.972 43 R CA -0.639 55.464 56.100 0.004 0.000 0.912 43 R CB 1.743 32.046 30.300 0.004 0.000 1.187 43 R HN 0.462 nan 8.270 nan 0.000 0.464 44 V N 3.992 123.908 119.914 0.003 0.000 3.612 44 V HA 0.084 4.204 4.120 0.000 0.000 0.268 44 V C 0.527 176.623 176.094 0.003 0.000 1.365 44 V CA 0.181 62.483 62.300 0.003 0.000 1.044 44 V CB 0.821 32.646 31.823 0.003 0.000 0.820 44 V HN 0.635 nan 8.190 nan 0.000 0.444 45 L N -0.575 120.650 121.223 0.003 0.000 2.515 45 L HA 0.425 4.765 4.340 0.000 0.000 0.202 45 L C 0.765 177.637 176.870 0.002 0.000 1.056 45 L CA 1.126 55.967 54.840 0.002 0.000 0.847 45 L CB -0.183 41.877 42.059 0.002 0.000 1.131 45 L HN 0.282 nan 8.230 nan 0.000 0.484 46 Q N -0.091 119.711 119.800 0.003 0.000 2.286 46 Q HA 0.329 4.669 4.340 0.000 0.000 0.265 46 Q C 1.278 177.280 176.000 0.003 0.000 1.080 46 Q CA 0.628 56.433 55.803 0.002 0.000 0.906 46 Q CB 0.731 29.471 28.738 0.003 0.000 1.227 46 Q HN 0.335 nan 8.270 nan 0.000 0.409 47 G N 1.733 110.535 108.800 0.002 0.000 2.598 47 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 47 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 47 G C 1.006 175.907 174.900 0.003 0.000 1.131 47 G CA 0.040 45.142 45.100 0.002 0.000 0.785 47 G HN 0.524 nan 8.290 nan 0.000 0.539 48 V N 0.677 120.593 119.914 0.002 0.000 2.794 48 V HA 0.041 4.161 4.120 0.000 0.000 0.260 48 V C 0.895 176.991 176.094 0.003 0.000 1.103 48 V CA 1.742 64.043 62.300 0.002 0.000 1.125 48 V CB -1.379 30.445 31.823 0.002 0.000 0.702 48 V HN 0.589 nan 8.190 nan 0.000 0.494 49 L N -4.481 116.744 121.223 0.003 0.000 3.870 49 L HA 0.379 4.719 4.340 0.000 0.000 0.232 49 L C -3.394 173.478 176.870 0.004 0.000 1.017 49 L CA -1.552 53.290 54.840 0.003 0.000 1.032 49 L CB 0.972 43.033 42.059 0.003 0.000 1.585 49 L HN -0.206 nan 8.230 nan 0.000 0.417 50 P HA 0.435 nan 4.420 nan 0.000 0.282 50 P C -0.051 177.252 177.300 0.004 0.000 1.274 50 P CA -0.104 62.999 63.100 0.004 0.000 0.770 50 P CB 1.657 33.360 31.700 0.005 0.000 0.867 51 A N 3.751 126.573 122.820 0.004 0.000 2.713 51 A HA 0.258 4.578 4.320 0.000 0.000 0.296 51 A C 0.105 177.692 177.584 0.005 0.000 1.255 51 A CA -0.351 51.689 52.037 0.004 0.000 0.955 51 A CB -0.727 18.276 19.000 0.004 0.000 1.149 51 A HN 0.556 nan 8.150 nan 0.000 0.538 52 L N 1.880 123.107 121.223 0.005 0.000 2.290 52 L HA 0.458 4.798 4.340 0.000 0.000 0.284 52 L C -1.936 174.937 176.870 0.006 0.000 1.078 52 L CA -1.546 53.298 54.840 0.006 0.000 0.815 52 L CB 0.653 42.716 42.059 0.006 0.000 1.162 52 L HN 0.159 nan 8.230 nan 0.000 0.435 53 P HA 0.059 nan 4.420 nan 0.000 0.265 53 P C -1.482 175.822 177.300 0.008 0.000 1.193 53 P CA -0.004 63.100 63.100 0.007 0.000 0.765 53 P CB 0.655 32.359 31.700 0.007 0.000 0.823 54 Q N 0.635 120.440 119.800 0.008 0.000 2.301 54 Q HA 0.577 4.917 4.340 0.000 0.000 0.267 54 Q C -0.373 175.631 176.000 0.008 0.000 1.035 54 Q CA -1.235 54.573 55.803 0.008 0.000 0.856 54 Q CB 2.451 31.194 28.738 0.007 0.000 1.337 54 Q HN 0.396 nan 8.270 nan 0.000 0.450 55 V N -1.456 118.462 119.914 0.008 0.000 2.680 55 V HA 0.832 4.952 4.120 0.000 0.000 0.309 55 V C -0.159 175.937 176.094 0.002 0.000 1.052 55 V CA -0.909 61.395 62.300 0.007 0.000 0.908 55 V CB 1.315 33.143 31.823 0.009 0.000 1.001 55 V HN 0.614 nan 8.190 nan 0.000 0.431 56 V N 1.137 121.050 119.914 -0.001 0.000 2.864 56 V HA 0.716 4.836 4.120 0.000 0.000 0.314 56 V C 0.286 176.370 176.094 -0.016 0.000 1.073 56 V CA -0.675 61.617 62.300 -0.012 0.000 0.956 56 V CB 1.247 33.062 31.823 -0.013 0.000 1.023 56 V HN 1.415 nan 8.190 nan 0.000 0.435 57 c N 4.290 122.870 118.600 -0.033 0.000 2.593 57 c HA 0.661 5.231 4.570 0.000 0.000 0.409 57 c C 0.237 174.295 174.090 -0.054 0.000 1.304 57 c CA 0.443 56.746 56.329 -0.044 0.000 2.007 57 c CB -1.104 41.368 42.510 -0.064 0.000 2.614 57 c HN 1.111 nan 8.230 nan 0.000 0.585 58 N N 1.348 120.021 118.700 -0.045 0.000 2.902 58 N HA 0.520 5.260 4.740 0.000 0.000 0.268 58 N C -1.651 173.844 175.510 -0.025 0.000 1.450 58 N CA -0.579 52.459 53.050 -0.021 0.000 0.819 58 N CB 0.866 39.382 38.487 0.049 0.000 1.540 58 N HN 0.692 nan 8.380 nan 0.000 0.545 59 Y N 0.456 120.746 120.300 -0.016 0.000 2.299 59 Y HA 0.306 4.856 4.550 0.000 0.000 0.335 59 Y C 1.598 177.486 175.900 -0.021 0.000 1.287 59 Y CA 0.424 58.508 58.100 -0.025 0.000 1.424 59 Y CB 0.957 39.395 38.460 -0.036 0.000 1.326 59 Y HN 0.449 nan 8.280 nan 0.000 0.567 60 R N -0.396 120.201 120.500 0.162 0.000 3.275 60 R HA 0.171 4.511 4.340 0.000 0.000 0.154 60 R C -1.017 175.315 176.300 0.054 0.000 0.843 60 R CA 0.119 56.267 56.100 0.079 0.000 1.027 60 R CB 0.550 30.878 30.300 0.046 0.000 1.423 60 R HN 0.659 nan 8.270 nan 0.000 0.530 61 D N 1.549 121.977 120.400 0.047 0.000 2.425 61 D HA 0.282 4.922 4.640 0.000 0.000 0.240 61 D C -1.087 175.200 176.300 -0.021 0.000 1.080 61 D CA -0.264 53.741 54.000 0.008 0.000 0.836 61 D CB 2.251 43.054 40.800 0.004 0.000 1.125 61 D HN 0.133 nan 8.370 nan 0.000 0.525 62 V N 0.367 120.218 119.914 -0.105 0.000 2.823 62 V HA 0.862 4.982 4.120 0.000 0.000 0.312 62 V C -0.718 175.179 176.094 -0.328 0.000 1.072 62 V CA -1.124 61.025 62.300 -0.253 0.000 0.937 62 V CB 2.210 33.738 31.823 -0.492 0.000 1.013 62 V HN 0.577 nan 8.190 nan 0.000 0.430 63 R N 2.590 122.860 120.500 -0.383 0.000 2.750 63 R HA 0.788 5.128 4.340 0.000 0.000 0.281 63 R C -1.833 174.206 176.300 -0.434 0.000 0.972 63 R CA -0.633 55.301 56.100 -0.276 0.000 0.912 63 R CB 1.898 32.134 30.300 -0.108 0.000 1.187 63 R HN 0.567 nan 8.270 nan 0.000 0.464 64 F N 0.351 120.226 119.950 -0.125 0.000 2.470 64 F HA 0.519 5.046 4.527 0.000 0.000 0.329 64 F C 0.441 176.071 175.800 -0.283 0.000 1.072 64 F CA -0.673 57.213 58.000 -0.190 0.000 0.989 64 F CB 2.046 40.959 39.000 -0.145 0.000 1.193 64 F HN 0.522 nan 8.300 nan 0.000 0.481 65 E N -0.293 119.694 120.200 -0.356 0.000 2.423 65 E HA 0.667 5.017 4.350 0.000 0.000 0.269 65 E C -1.474 174.757 176.600 -0.614 0.000 0.948 65 E CA -1.061 54.999 56.400 -0.567 0.000 0.802 65 E CB 2.437 31.654 29.700 -0.805 0.000 1.339 65 E HN 0.543 nan 8.360 nan 0.000 0.445 66 S N 0.677 116.238 115.700 -0.231 0.000 2.672 66 S HA 0.594 5.064 4.470 0.000 0.000 0.291 66 S C -1.011 173.774 174.600 0.309 0.000 1.145 66 S CA -0.717 57.553 58.200 0.118 0.000 1.013 66 S CB 0.892 64.123 63.200 0.051 0.000 1.017 66 S HN 0.446 nan 8.310 nan 0.000 0.487 67 I N 3.002 123.855 120.570 0.471 0.000 2.441 67 I HA 0.547 4.717 4.170 0.000 0.000 0.295 67 I C -0.182 176.014 176.117 0.132 0.000 0.994 67 I CA -1.038 60.405 61.300 0.239 0.000 1.144 67 I CB 1.493 39.542 38.000 0.082 0.000 1.314 67 I HN 0.834 nan 8.210 nan 0.000 0.445 68 R N 7.287 127.834 120.500 0.079 0.000 2.255 68 R HA 0.497 4.837 4.340 0.000 0.000 0.326 68 R C -1.416 174.902 176.300 0.031 0.000 0.986 68 R CA -0.700 55.431 56.100 0.052 0.000 0.847 68 R CB 0.635 30.959 30.300 0.041 0.000 1.111 68 R HN 0.552 nan 8.270 nan 0.000 0.452 69 L N 4.981 126.219 121.223 0.025 0.000 2.401 69 L HA 0.291 4.632 4.340 0.000 0.000 0.283 69 L C -2.125 174.751 176.870 0.011 0.000 1.151 69 L CA -1.816 53.032 54.840 0.013 0.000 0.942 69 L CB 0.386 42.451 42.059 0.011 0.000 1.283 69 L HN 0.400 nan 8.230 nan 0.000 0.442 70 P HA 0.508 nan 4.420 nan 0.000 0.287 70 P C 0.568 177.871 177.300 0.005 0.000 1.270 70 P CA -0.235 62.869 63.100 0.008 0.000 0.844 70 P CB 1.930 33.635 31.700 0.008 0.000 1.068 71 G N -0.340 108.463 108.800 0.005 0.000 2.901 71 G HA2 -0.160 3.801 3.960 0.000 0.000 0.194 71 G HA3 -0.160 3.801 3.960 0.000 0.000 0.194 71 G C 0.081 174.983 174.900 0.004 0.000 1.020 71 G CA -0.428 44.674 45.100 0.004 0.000 0.787 71 G HN 0.634 nan 8.290 nan 0.000 0.477 72 c N 2.952 121.555 118.600 0.005 0.000 2.674 72 c HA 0.414 4.984 4.570 0.000 0.000 0.405 72 c C -0.800 173.292 174.090 0.004 0.000 1.285 72 c CA -0.227 56.105 56.329 0.005 0.000 1.845 72 c CB 0.050 42.563 42.510 0.006 0.000 2.689 72 c HN 0.454 nan 8.230 nan 0.000 0.643 73 P HA 0.243 nan 4.420 nan 0.000 0.274 73 P C -0.206 177.095 177.300 0.002 0.000 1.246 73 P CA -0.470 62.631 63.100 0.003 0.000 0.795 73 P CB 0.420 32.121 31.700 0.002 0.000 1.006 74 R N 0.761 121.262 120.500 0.002 0.000 2.442 74 R HA 0.352 4.692 4.340 0.000 0.000 0.291 74 R C 0.897 177.198 176.300 0.001 0.000 1.069 74 R CA 1.085 57.186 56.100 0.002 0.000 1.022 74 R CB -0.619 29.681 30.300 0.001 0.000 0.976 74 R HN 0.814 nan 8.270 nan 0.000 0.443 75 G N 2.513 111.313 108.800 0.001 0.000 2.541 75 G HA2 -0.233 3.727 3.960 0.000 0.000 0.201 75 G HA3 -0.233 3.727 3.960 0.000 0.000 0.201 75 G C -0.414 174.486 174.900 0.000 0.000 1.026 75 G CA -0.143 44.958 45.100 0.000 0.000 0.687 75 G HN 0.532 nan 8.290 nan 0.000 0.492 76 V N 2.723 122.638 119.914 0.002 0.000 2.530 76 V HA 0.448 4.568 4.120 0.000 0.000 0.282 76 V C 0.483 176.579 176.094 0.004 0.000 1.048 76 V CA -0.704 61.597 62.300 0.002 0.000 0.997 76 V CB 1.509 33.334 31.823 0.004 0.000 0.987 76 V HN 0.455 nan 8.190 nan 0.000 0.477 77 N N 6.508 125.210 118.700 0.003 0.000 2.442 77 N HA 0.199 4.939 4.740 0.000 0.000 0.265 77 N C -1.843 173.672 175.510 0.009 0.000 1.138 77 N CA -1.614 51.438 53.050 0.005 0.000 0.956 77 N CB 1.944 40.432 38.487 0.001 0.000 1.067 77 N HN 0.262 nan 8.380 nan 0.000 0.474 78 P HA -0.060 nan 4.420 nan 0.000 0.213 78 P C -0.201 177.115 177.300 0.026 0.000 1.169 78 P CA 0.559 63.669 63.100 0.017 0.000 0.885 78 P CB 0.122 31.832 31.700 0.016 0.000 0.779 79 V N 1.299 121.229 119.914 0.027 0.000 2.628 79 V HA -0.077 4.043 4.120 0.000 0.000 0.282 79 V C 0.619 176.741 176.094 0.047 0.000 0.968 79 V CA 0.530 62.853 62.300 0.038 0.000 1.171 79 V CB -1.255 30.583 31.823 0.025 0.000 0.899 79 V HN -0.089 nan 8.190 nan 0.000 0.462 80 V N 5.486 125.448 119.914 0.079 0.000 2.547 80 V HA 0.788 4.908 4.120 0.000 0.000 0.299 80 V C 0.321 176.524 176.094 0.181 0.000 1.040 80 V CA 0.111 62.472 62.300 0.102 0.000 0.913 80 V CB 2.517 34.396 31.823 0.093 0.000 0.992 80 V HN 1.066 nan 8.190 nan 0.000 0.449 81 S N 6.123 121.923 115.700 0.166 0.000 2.473 81 S HA 0.731 5.201 4.470 0.000 0.000 0.307 81 S C -1.031 173.768 174.600 0.331 0.000 1.094 81 S CA -0.649 57.672 58.200 0.200 0.000 1.070 81 S CB 1.398 64.622 63.200 0.039 0.000 1.019 81 S HN 0.778 nan 8.310 nan 0.000 0.480 82 Y N 0.717 121.107 120.300 0.149 0.000 2.453 82 Y HA 0.842 5.392 4.550 0.000 0.000 0.326 82 Y C -0.064 175.937 175.900 0.167 0.000 1.186 82 Y CA -2.154 56.030 58.100 0.139 0.000 1.200 82 Y CB 0.540 39.047 38.460 0.079 0.000 1.247 82 Y HN 0.874 nan 8.280 nan 0.000 0.482 83 A N 2.185 125.092 122.820 0.144 0.000 2.256 83 A HA 0.645 4.965 4.320 0.000 0.000 0.317 83 A C -0.961 176.534 177.584 -0.148 0.000 1.318 83 A CA -0.761 51.115 52.037 -0.267 0.000 0.894 83 A CB -0.206 18.509 19.000 -0.475 0.000 1.165 83 A HN 0.637 nan 8.150 nan 0.000 0.525 84 V N 2.038 121.840 119.914 -0.187 0.000 2.583 84 V HA 0.443 4.563 4.120 0.000 0.000 0.287 84 V C 0.928 177.006 176.094 -0.027 0.000 1.051 84 V CA -0.002 62.272 62.300 -0.043 0.000 1.010 84 V CB 1.178 32.967 31.823 -0.057 0.000 0.988 84 V HN 0.992 nan 8.190 nan 0.000 0.478 85 A N 5.348 128.235 122.820 0.112 0.000 2.391 85 A HA 0.570 4.890 4.320 0.000 0.000 0.316 85 A C 0.828 178.447 177.584 0.058 0.000 1.381 85 A CA -0.406 51.733 52.037 0.171 0.000 0.998 85 A CB -0.007 19.103 19.000 0.183 0.000 1.147 85 A HN 0.896 nan 8.150 nan 0.000 0.545 86 L N 1.461 122.700 121.223 0.027 0.000 2.068 86 L HA 0.012 4.352 4.340 0.000 0.000 0.204 86 L C 0.779 177.658 176.870 0.015 0.000 1.076 86 L CA 0.869 55.713 54.840 0.008 0.000 0.753 86 L CB -0.207 41.846 42.059 -0.008 0.000 0.910 86 L HN 0.552 nan 8.230 nan 0.000 0.439 87 S N -1.626 114.092 115.700 0.029 0.000 2.526 87 S HA 0.500 4.970 4.470 0.000 0.000 0.293 87 S C -0.775 173.844 174.600 0.031 0.000 1.092 87 S CA -0.741 57.473 58.200 0.023 0.000 0.980 87 S CB 2.356 65.569 63.200 0.020 0.000 1.048 87 S HN 0.084 nan 8.310 nan 0.000 0.483 88 c N 1.985 120.585 118.600 -0.000 0.000 2.614 88 c HA 1.049 5.619 4.570 0.000 0.000 0.320 88 c C 0.429 174.513 174.090 -0.011 0.000 1.200 88 c CA -0.161 56.151 56.329 -0.028 0.000 1.700 88 c CB 0.888 43.355 42.510 -0.071 0.000 2.275 88 c HN 1.043 nan 8.230 nan 0.000 0.492 89 Q N -0.272 119.521 119.800 -0.011 0.000 2.578 89 Q HA 0.600 4.940 4.340 0.000 0.000 0.284 89 Q C -1.540 174.459 176.000 -0.002 0.000 0.960 89 Q CA -0.423 55.380 55.803 -0.000 0.000 0.809 89 Q CB 0.967 29.713 28.738 0.013 0.000 1.462 89 Q HN 0.884 nan 8.270 nan 0.000 0.392 90 c N 1.731 120.332 118.600 0.002 0.000 2.239 90 c HA 1.009 5.579 4.570 0.000 0.000 0.325 90 c C 0.645 174.740 174.090 0.008 0.000 1.231 90 c CA 0.620 56.950 56.329 0.003 0.000 1.652 90 c CB -0.540 41.973 42.510 0.005 0.000 2.284 90 c HN 1.218 nan 8.230 nan 0.000 0.499 91 A N 3.812 126.638 122.820 0.010 0.000 2.733 91 A HA 0.862 5.182 4.320 0.000 0.000 0.299 91 A C -1.287 176.305 177.584 0.013 0.000 1.252 91 A CA -0.446 51.599 52.037 0.013 0.000 0.677 91 A CB 0.153 19.163 19.000 0.018 0.000 1.361 91 A HN 0.524 nan 8.150 nan 0.000 0.528 92 L N -0.322 120.910 121.223 0.015 0.000 2.479 92 L HA 0.465 4.805 4.340 0.000 0.000 0.249 92 L C 0.397 177.278 176.870 0.019 0.000 1.178 92 L CA 0.033 54.882 54.840 0.014 0.000 0.811 92 L CB 1.100 43.167 42.059 0.014 0.000 1.187 92 L HN 0.743 nan 8.230 nan 0.000 0.480 93 c N 1.842 120.452 118.600 0.017 0.000 2.369 93 c HA 0.415 4.985 4.570 0.000 0.000 0.358 93 c C 0.295 174.398 174.090 0.022 0.000 1.274 93 c CA -0.843 55.499 56.329 0.021 0.000 1.935 93 c CB -0.493 42.027 42.510 0.018 0.000 2.431 93 c HN 0.638 nan 8.230 nan 0.000 0.545 94 R N 4.999 125.516 120.500 0.028 0.000 2.220 94 R HA 0.163 4.503 4.340 0.000 0.000 0.340 94 R C 1.452 177.766 176.300 0.023 0.000 1.076 94 R CA -0.261 55.854 56.100 0.026 0.000 0.920 94 R CB 0.526 30.844 30.300 0.030 0.000 1.062 94 R HN 0.815 nan 8.270 nan 0.000 0.469 95 R N 1.695 122.205 120.500 0.018 0.000 2.113 95 R HA -0.240 4.100 4.340 0.000 0.000 0.244 95 R C 2.040 178.350 176.300 0.016 0.000 1.142 95 R CA 2.630 58.739 56.100 0.016 0.000 0.953 95 R CB -0.090 30.218 30.300 0.012 0.000 0.860 95 R HN 0.674 nan 8.270 nan 0.000 0.438 96 S N -1.118 114.590 115.700 0.015 0.000 2.383 96 S HA -0.116 4.354 4.470 0.000 0.000 0.227 96 S C 1.673 176.283 174.600 0.017 0.000 1.026 96 S CA 1.456 59.664 58.200 0.014 0.000 0.981 96 S CB -0.229 62.978 63.200 0.011 0.000 0.818 96 S HN 0.556 nan 8.310 nan 0.000 0.472 97 T N -1.366 113.201 114.554 0.021 0.000 3.266 97 T HA 0.502 4.852 4.350 0.000 0.000 0.278 97 T C -0.073 174.649 174.700 0.036 0.000 1.010 97 T CA -0.407 61.708 62.100 0.026 0.000 0.909 97 T CB 0.165 69.048 68.868 0.025 0.000 1.122 97 T HN 0.292 nan 8.240 nan 0.000 0.536 98 T N 1.172 115.747 114.554 0.034 0.000 2.889 98 T HA 0.438 4.788 4.350 0.000 0.000 0.315 98 T C -1.893 172.827 174.700 0.033 0.000 1.291 98 T CA -0.811 61.314 62.100 0.042 0.000 1.028 98 T CB 2.206 71.102 68.868 0.048 0.000 1.235 98 T HN 0.220 nan 8.240 nan 0.000 0.491 99 D N 1.415 121.837 120.400 0.036 0.000 2.472 99 D HA 0.452 5.092 4.640 0.000 0.000 0.234 99 D C -0.136 176.178 176.300 0.023 0.000 1.088 99 D CA -0.389 53.626 54.000 0.027 0.000 0.882 99 D CB 0.061 40.877 40.800 0.027 0.000 1.037 99 D HN 0.625 nan 8.370 nan 0.000 0.520 100 c N 2.876 121.487 118.600 0.018 0.000 2.539 100 c HA 0.998 5.568 4.570 0.000 0.000 0.392 100 c C 1.351 175.445 174.090 0.008 0.000 1.269 100 c CA -0.150 56.187 56.329 0.013 0.000 2.250 100 c CB 0.280 42.797 42.510 0.012 0.000 2.584 100 c HN 0.823 nan 8.230 nan 0.000 0.589 101 G N 1.065 109.868 108.800 0.004 0.000 2.600 101 G HA2 0.594 4.554 3.960 0.000 0.000 0.072 101 G HA3 0.594 4.554 3.960 0.000 0.000 0.072 101 G C -0.446 174.452 174.900 -0.003 0.000 1.051 101 G CA 0.372 45.473 45.100 0.002 0.000 1.230 101 G HN 1.171 nan 8.290 nan 0.000 0.547 102 G N -0.643 108.155 108.800 -0.003 0.000 3.022 102 G HA2 0.657 4.617 3.960 0.000 0.000 0.284 102 G HA3 0.657 4.617 3.960 0.000 0.000 0.284 102 G C -2.958 171.937 174.900 -0.009 0.000 1.375 102 G CA -0.926 44.168 45.100 -0.009 0.000 0.902 102 G HN 0.456 nan 8.290 nan 0.000 0.538 103 P HA 0.167 nan 4.420 nan 0.000 0.257 103 P C 0.039 177.341 177.300 0.004 0.000 1.227 103 P CA 0.022 63.116 63.100 -0.010 0.000 0.981 103 P CB 0.273 31.964 31.700 -0.015 0.000 1.044 104 K N 2.660 123.067 120.400 0.011 0.000 2.188 104 K HA -0.021 4.300 4.320 0.000 0.000 0.246 104 K C 1.394 178.020 176.600 0.043 0.000 1.026 104 K CA 0.131 56.433 56.287 0.025 0.000 0.871 104 K CB 0.099 32.616 32.500 0.028 0.000 1.042 104 K HN 0.423 nan 8.250 nan 0.000 0.509 105 D N 0.204 120.630 120.400 0.044 0.000 2.797 105 D HA -0.277 4.363 4.640 0.000 0.000 0.222 105 D C 0.730 177.102 176.300 0.119 0.000 1.070 105 D CA 1.984 56.015 54.000 0.052 0.000 0.926 105 D CB -0.554 40.252 40.800 0.010 0.000 1.136 105 D HN 0.716 nan 8.370 nan 0.000 0.487 106 H N -0.342 118.729 119.070 0.001 0.000 2.744 106 H HA 0.529 5.085 4.556 0.000 0.000 0.339 106 H C -2.839 172.489 175.328 0.000 0.000 1.004 106 H CA -2.755 53.293 56.048 0.000 0.000 1.257 106 H CB 0.479 30.242 29.762 0.001 0.000 1.552 106 H HN -0.003 nan 8.280 nan 0.000 0.522 107 P HA 0.076 nan 4.420 nan 0.000 0.270 107 P C 0.191 177.341 177.300 -0.251 0.000 1.227 107 P CA -0.528 62.514 63.100 -0.096 0.000 0.788 107 P CB 1.171 32.826 31.700 -0.076 0.000 0.926 108 L N -0.264 120.882 121.223 -0.129 0.000 2.652 108 L HA 0.306 4.646 4.340 0.000 0.000 0.284 108 L C 0.666 177.460 176.870 -0.127 0.000 1.204 108 L CA 0.361 55.135 54.840 -0.110 0.000 1.105 108 L CB -1.410 40.629 42.059 -0.033 0.000 1.393 108 L HN 0.329 nan 8.230 nan 0.000 0.452 109 T N 0.972 115.412 114.554 -0.189 0.000 2.843 109 T HA 0.263 4.613 4.350 0.000 0.000 0.337 109 T C -1.014 173.626 174.700 -0.101 0.000 1.754 109 T CA -0.598 61.428 62.100 -0.123 0.000 1.052 109 T CB 0.830 69.636 68.868 -0.103 0.000 1.588 109 T HN 0.456 nan 8.240 nan 0.000 0.493 110 c N 3.040 121.617 118.600 -0.037 0.000 2.464 110 c HA 0.418 4.988 4.570 0.000 0.000 0.370 110 c C 1.031 175.122 174.090 0.001 0.000 1.267 110 c CA -0.198 56.134 56.329 0.005 0.000 1.781 110 c CB -1.065 41.447 42.510 0.004 0.000 2.431 110 c HN 1.101 nan 8.230 nan 0.000 0.556 111 D N 1.335 121.752 120.400 0.030 0.000 2.733 111 D HA -0.097 4.543 4.640 0.000 0.000 0.232 111 D C 0.238 176.536 176.300 -0.003 0.000 1.161 111 D CA 2.254 56.269 54.000 0.026 0.000 0.653 111 D CB -0.819 39.992 40.800 0.018 0.000 1.052 111 D HN 1.049 nan 8.370 nan 0.000 0.424 112 D N 0.000 120.380 120.400 -0.033 0.000 6.856 112 D HA 0.000 4.640 4.640 0.000 0.000 0.175 112 D CA 0.000 nan 54.000 nan 0.000 0.868 112 D CB 0.000 nan 40.800 nan 0.000 0.688 112 D HN 0.000 nan 8.370 nan 0.000 0.683