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 3nff_1_A DATA FIRST_RESID 6 DATA SEQUENCE SIAIDSYQED PSVVVSNFFK GVRVPKDTEF QLYKKRKQDQ FVLHGENERL DATA SEQUENCE EYDGETDELT TKTNQYMVGL YDKQSGKINL YRAPVVTSKI VSKFSKNLG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.003 0.000 1.055 6 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 7 I N 2.013 122.580 120.570 -0.004 0.000 2.204 7 I HA 0.432 4.601 4.170 -0.001 0.000 0.285 7 I C 1.119 177.234 176.117 -0.003 0.000 1.112 7 I CA -0.207 61.091 61.300 -0.003 0.000 1.502 7 I CB -0.991 37.007 38.000 -0.004 0.000 1.499 7 I HN 0.821 nan 8.210 nan 0.000 0.661 8 A N 5.181 128.000 122.820 -0.002 0.000 2.488 8 A HA 0.372 4.691 4.320 -0.001 0.000 0.249 8 A C 0.530 178.115 177.584 0.002 0.000 1.083 8 A CA -0.259 51.777 52.037 -0.002 0.000 0.768 8 A CB 0.105 19.105 19.000 -0.000 0.000 1.017 8 A HN 0.548 nan 8.150 nan 0.000 0.496 9 I N 2.015 122.586 120.570 0.001 0.000 2.752 9 I HA -0.024 4.145 4.170 -0.001 0.000 0.287 9 I C 1.031 177.159 176.117 0.017 0.000 1.188 9 I CA 0.250 61.555 61.300 0.009 0.000 1.427 9 I CB 0.505 38.508 38.000 0.004 0.000 1.365 9 I HN 0.803 nan 8.210 nan 0.000 0.585 10 D N 2.445 122.860 120.400 0.025 0.000 2.566 10 D HA 0.064 4.703 4.640 -0.001 0.000 0.253 10 D C 0.185 176.507 176.300 0.036 0.000 0.992 10 D CA 0.837 54.852 54.000 0.025 0.000 0.940 10 D CB 0.573 41.385 40.800 0.019 0.000 1.095 10 D HN 0.607 nan 8.370 nan 0.000 0.480 11 S N -1.305 114.427 115.700 0.054 0.000 2.556 11 S HA 0.539 5.009 4.470 -0.001 0.000 0.271 11 S C -1.480 173.202 174.600 0.138 0.000 1.135 11 S CA -0.897 57.344 58.200 0.069 0.000 0.858 11 S CB 2.219 65.439 63.200 0.034 0.000 1.114 11 S HN 0.119 nan 8.310 nan 0.000 0.468 12 Y N 1.037 121.333 120.300 -0.006 0.000 2.361 12 Y HA 0.653 5.203 4.550 0.000 0.000 0.328 12 Y C -1.109 174.787 175.900 -0.007 0.000 1.044 12 Y CA -0.399 57.697 58.100 -0.008 0.000 1.085 12 Y CB 1.995 40.450 38.460 -0.008 0.000 1.194 12 Y HN 0.925 nan 8.280 nan 0.000 0.438 13 Q N 3.929 123.316 119.800 -0.688 0.000 2.322 13 Q HA 0.390 4.729 4.340 -0.001 0.000 0.265 13 Q C -0.320 175.156 176.000 -0.872 0.000 0.985 13 Q CA -0.191 55.255 55.803 -0.595 0.000 0.849 13 Q CB 1.909 30.482 28.738 -0.275 0.000 1.274 13 Q HN 0.837 nan 8.270 nan 0.000 0.449 14 E N 1.866 121.698 120.200 -0.612 0.000 2.075 14 E HA 0.021 4.370 4.350 -0.001 0.000 0.190 14 E C -0.457 176.036 176.600 -0.178 0.000 0.969 14 E CA 0.565 56.756 56.400 -0.348 0.000 0.815 14 E CB 0.381 29.996 29.700 -0.142 0.000 0.776 14 E HN 0.685 nan 8.360 nan 0.000 0.457 15 D N 2.441 122.754 120.400 -0.145 0.000 2.488 15 D HA 0.003 4.643 4.640 -0.001 0.000 0.238 15 D C -2.210 174.038 176.300 -0.085 0.000 1.138 15 D CA -0.639 53.307 54.000 -0.089 0.000 0.873 15 D CB 0.220 40.976 40.800 -0.072 0.000 1.183 15 D HN -0.042 nan 8.370 nan 0.000 0.458 16 P HA -0.067 nan 4.420 nan 0.000 0.258 16 P C 0.240 177.505 177.300 -0.058 0.000 1.172 16 P CA 0.414 63.481 63.100 -0.055 0.000 0.762 16 P CB 0.574 32.247 31.700 -0.044 0.000 0.764 17 S N 2.378 118.041 115.700 -0.061 0.000 3.730 17 S HA 0.146 4.615 4.470 -0.001 0.000 0.218 17 S C 0.425 174.993 174.600 -0.054 0.000 1.053 17 S CA -0.025 58.140 58.200 -0.057 0.000 0.878 17 S CB -0.202 62.960 63.200 -0.064 0.000 1.064 17 S HN 0.323 nan 8.310 nan 0.000 0.583 18 V N 2.691 122.572 119.914 -0.055 0.000 2.630 18 V HA 0.836 4.955 4.120 -0.001 0.000 0.305 18 V C -1.473 174.585 176.094 -0.061 0.000 1.046 18 V CA -0.618 61.647 62.300 -0.058 0.000 0.934 18 V CB 1.794 33.586 31.823 -0.051 0.000 1.003 18 V HN 0.478 nan 8.190 nan 0.000 0.451 19 V N 6.289 126.156 119.914 -0.079 0.000 2.445 19 V HA 0.350 4.469 4.120 -0.001 0.000 0.283 19 V C -0.176 175.850 176.094 -0.113 0.000 1.014 19 V CA -0.629 61.621 62.300 -0.084 0.000 0.852 19 V CB 1.274 33.051 31.823 -0.077 0.000 1.021 19 V HN 0.714 nan 8.190 nan 0.000 0.435 20 V N 3.281 123.137 119.914 -0.097 0.000 2.521 20 V HA 0.310 4.429 4.120 -0.001 0.000 0.286 20 V C 0.704 176.702 176.094 -0.159 0.000 1.034 20 V CA 0.537 62.771 62.300 -0.111 0.000 1.045 20 V CB 1.522 33.299 31.823 -0.078 0.000 0.974 20 V HN 0.856 nan 8.190 nan 0.000 0.480 21 S N 3.830 119.392 115.700 -0.231 0.000 2.472 21 S HA 0.474 4.943 4.470 -0.001 0.000 0.303 21 S C -0.322 173.990 174.600 -0.480 0.000 1.099 21 S CA -0.743 57.206 58.200 -0.420 0.000 1.077 21 S CB 0.881 63.703 63.200 -0.629 0.000 1.031 21 S HN 0.847 nan 8.310 nan 0.000 0.487 22 N N 3.687 122.108 118.700 -0.465 0.000 2.621 22 N HA 0.431 5.170 4.740 -0.001 0.000 0.237 22 N C -0.319 175.019 175.510 -0.286 0.000 0.997 22 N CA -0.378 52.499 53.050 -0.287 0.000 0.918 22 N CB 0.136 38.546 38.487 -0.127 0.000 1.122 22 N HN 0.447 nan 8.380 nan 0.000 0.510 23 F N 2.189 122.122 119.950 -0.027 0.000 2.213 23 F HA 0.417 4.943 4.527 -0.000 0.000 0.272 23 F C 0.588 176.479 175.800 0.151 0.000 1.095 23 F CA 0.181 58.190 58.000 0.015 0.000 1.128 23 F CB -0.167 38.722 39.000 -0.183 0.000 1.091 23 F HN 0.333 nan 8.300 nan 0.000 0.530 24 F N -2.760 117.347 119.950 0.261 0.000 2.817 24 F HA 0.476 5.002 4.527 -0.001 0.000 0.317 24 F C -1.023 174.845 175.800 0.113 0.000 1.168 24 F CA -2.099 55.983 58.000 0.137 0.000 0.911 24 F CB 0.807 39.870 39.000 0.106 0.000 1.337 24 F HN -0.388 nan 8.300 nan 0.000 0.464 25 K N 1.119 121.694 120.400 0.290 0.000 2.383 25 K HA 0.462 4.782 4.320 -0.001 0.000 0.286 25 K C 0.373 177.084 176.600 0.185 0.000 1.051 25 K CA 0.707 57.090 56.287 0.159 0.000 0.974 25 K CB 0.424 33.002 32.500 0.130 0.000 0.968 25 K HN 1.231 nan 8.250 nan 0.000 0.475 26 G N 1.838 110.659 108.800 0.035 0.000 2.370 26 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.268 26 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.268 26 G C -0.034 174.830 174.900 -0.061 0.000 1.122 26 G CA -0.228 44.888 45.100 0.026 0.000 0.963 26 G HN 0.407 nan 8.290 nan 0.000 0.500 27 V N -0.912 118.811 119.914 -0.319 0.000 2.924 27 V HA 0.533 4.653 4.120 -0.001 0.000 0.305 27 V C 1.061 177.030 176.094 -0.209 0.000 1.073 27 V CA -0.288 61.705 62.300 -0.511 0.000 1.098 27 V CB 1.197 32.590 31.823 -0.715 0.000 1.000 27 V HN 0.468 nan 8.190 nan 0.000 0.484 28 R N 1.955 122.364 120.500 -0.152 0.000 2.335 28 R HA 0.549 4.889 4.340 -0.001 0.000 0.302 28 R C -1.418 174.817 176.300 -0.108 0.000 1.147 28 R CA -0.345 55.709 56.100 -0.076 0.000 1.111 28 R CB 1.486 31.783 30.300 -0.006 0.000 1.122 28 R HN 0.628 nan 8.270 nan 0.000 0.557 29 V N 4.208 124.055 119.914 -0.111 0.000 2.313 29 V HA 0.306 4.425 4.120 -0.001 0.000 0.278 29 V C -1.600 174.491 176.094 -0.005 0.000 1.017 29 V CA -1.706 60.549 62.300 -0.075 0.000 0.823 29 V CB 0.807 32.579 31.823 -0.085 0.000 1.010 29 V HN 0.575 nan 8.190 nan 0.000 0.443 30 P HA 0.306 nan 4.420 nan 0.000 0.277 30 P C 0.937 178.267 177.300 0.050 0.000 1.276 30 P CA -0.707 62.406 63.100 0.022 0.000 0.788 30 P CB 0.820 32.528 31.700 0.013 0.000 1.114 31 K N 0.259 120.683 120.400 0.039 0.000 2.137 31 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 31 K C 1.225 177.859 176.600 0.056 0.000 1.052 31 K CA 1.625 57.940 56.287 0.046 0.000 0.961 31 K CB -0.878 31.638 32.500 0.028 0.000 0.741 31 K HN 0.305 nan 8.250 nan 0.000 0.452 32 D N 1.667 122.091 120.400 0.039 0.000 2.263 32 D HA -0.098 4.542 4.640 -0.001 0.000 0.208 32 D C -0.010 176.310 176.300 0.034 0.000 0.971 32 D CA 0.763 54.782 54.000 0.030 0.000 0.867 32 D CB 0.055 40.863 40.800 0.014 0.000 0.929 32 D HN 0.183 nan 8.370 nan 0.000 0.492 33 T N 0.433 115.018 114.554 0.051 0.000 2.750 33 T HA 0.068 4.418 4.350 -0.001 0.000 0.286 33 T C -0.496 174.256 174.700 0.087 0.000 0.911 33 T CA -0.234 61.879 62.100 0.020 0.000 1.130 33 T CB 0.311 69.165 68.868 -0.023 0.000 0.873 33 T HN 0.029 nan 8.240 nan 0.000 0.536 34 E N 4.223 124.425 120.200 0.004 0.000 2.167 34 E HA 0.357 4.706 4.350 -0.001 0.000 0.284 34 E C -0.668 175.934 176.600 0.003 0.000 1.016 34 E CA -0.234 56.209 56.400 0.072 0.000 0.817 34 E CB 0.674 30.396 29.700 0.037 0.000 1.080 34 E HN 0.568 nan 8.360 nan 0.000 0.397 35 F N 2.032 121.997 119.950 0.026 0.000 2.397 35 F HA 0.339 4.866 4.527 -0.001 0.000 0.331 35 F C 0.278 176.075 175.800 -0.006 0.000 1.090 35 F CA -0.731 57.288 58.000 0.032 0.000 1.065 35 F CB 1.343 40.367 39.000 0.041 0.000 1.184 35 F HN 0.256 nan 8.300 nan 0.000 0.499 36 Q N 2.720 122.604 119.800 0.140 0.000 2.292 36 Q HA 0.504 4.843 4.340 -0.001 0.000 0.270 36 Q C -1.356 174.537 176.000 -0.178 0.000 1.024 36 Q CA -0.623 55.139 55.803 -0.068 0.000 0.768 36 Q CB 2.576 31.274 28.738 -0.067 0.000 1.250 36 Q HN 0.505 nan 8.270 nan 0.000 0.447 37 L N 2.147 123.186 121.223 -0.306 0.000 2.375 37 L HA 0.573 4.912 4.340 -0.001 0.000 0.268 37 L C -1.593 174.948 176.870 -0.548 0.000 1.058 37 L CA -0.273 54.428 54.840 -0.231 0.000 0.803 37 L CB 0.744 42.746 42.059 -0.094 0.000 1.212 37 L HN 0.614 nan 8.230 nan 0.000 0.451 38 Y N 2.955 123.271 120.300 0.027 0.000 2.400 38 Y HA 0.328 4.877 4.550 -0.001 0.000 0.335 38 Y C -0.416 175.491 175.900 0.013 0.000 1.066 38 Y CA -0.799 57.312 58.100 0.019 0.000 1.285 38 Y CB 0.995 39.466 38.460 0.019 0.000 1.103 38 Y HN 0.463 nan 8.280 nan 0.000 0.490 39 K N 3.583 124.044 120.400 0.102 0.000 2.379 39 K HA 0.156 4.476 4.320 -0.001 0.000 0.284 39 K C -0.114 176.531 176.600 0.075 0.000 1.044 39 K CA -0.430 55.898 56.287 0.068 0.000 0.974 39 K CB 0.686 33.205 32.500 0.032 0.000 0.962 39 K HN 0.566 nan 8.250 nan 0.000 0.474 40 K N 3.859 124.294 120.400 0.058 0.000 2.298 40 K HA 0.071 4.391 4.320 -0.001 0.000 0.280 40 K C -0.454 176.168 176.600 0.035 0.000 1.032 40 K CA -0.275 56.039 56.287 0.045 0.000 0.958 40 K CB 0.665 33.185 32.500 0.034 0.000 0.978 40 K HN 0.504 nan 8.250 nan 0.000 0.472 41 R N 2.856 123.376 120.500 0.033 0.000 2.389 41 R HA 0.152 4.491 4.340 -0.001 0.000 0.295 41 R C -0.550 175.766 176.300 0.026 0.000 1.075 41 R CA 0.119 56.237 56.100 0.031 0.000 1.005 41 R CB 0.673 30.991 30.300 0.031 0.000 0.987 41 R HN 0.358 nan 8.270 nan 0.000 0.452 42 K N 2.902 123.318 120.400 0.025 0.000 2.606 42 K HA 0.031 4.350 4.320 -0.001 0.000 0.259 42 K C -1.800 174.815 176.600 0.024 0.000 1.001 42 K CA -0.481 55.819 56.287 0.021 0.000 0.881 42 K CB 1.794 34.300 32.500 0.010 0.000 1.288 42 K HN 0.681 nan 8.250 nan 0.000 0.452 43 Q N 4.021 123.845 119.800 0.040 0.000 2.322 43 Q HA 0.147 4.487 4.340 -0.001 0.000 0.256 43 Q C -0.650 175.370 176.000 0.033 0.000 0.960 43 Q CA -0.376 55.467 55.803 0.066 0.000 0.934 43 Q CB 0.799 29.595 28.738 0.098 0.000 1.200 43 Q HN 0.396 nan 8.270 nan 0.000 0.435 44 D N 3.089 123.466 120.400 -0.039 0.000 2.362 44 D HA 0.005 4.645 4.640 -0.001 0.000 0.238 44 D C -0.070 176.039 176.300 -0.318 0.000 1.212 44 D CA 0.322 54.210 54.000 -0.187 0.000 0.902 44 D CB 0.656 41.293 40.800 -0.273 0.000 1.180 44 D HN 0.549 nan 8.370 nan 0.000 0.445 45 Q N -0.268 119.332 119.800 -0.334 0.000 2.256 45 Q HA 0.519 4.859 4.340 -0.001 0.000 0.232 45 Q C -0.740 174.937 176.000 -0.538 0.000 0.965 45 Q CA -0.337 55.317 55.803 -0.248 0.000 0.908 45 Q CB 0.915 29.598 28.738 -0.091 0.000 1.209 45 Q HN 0.321 nan 8.270 nan 0.000 0.489 46 F N -0.677 119.284 119.950 0.019 0.000 2.629 46 F HA 0.619 5.146 4.527 -0.001 0.000 0.316 46 F C -0.494 175.316 175.800 0.017 0.000 1.081 46 F CA -0.933 57.078 58.000 0.018 0.000 0.954 46 F CB 1.638 40.647 39.000 0.016 0.000 1.337 46 F HN 0.149 nan 8.300 nan 0.000 0.474 47 V N 2.293 122.342 119.914 0.225 0.000 2.808 47 V HA 0.580 4.700 4.120 -0.001 0.000 0.308 47 V C -1.566 174.613 176.094 0.142 0.000 1.099 47 V CA -0.640 61.743 62.300 0.139 0.000 0.920 47 V CB 2.537 34.413 31.823 0.089 0.000 1.014 47 V HN 0.583 nan 8.190 nan 0.000 0.425 48 L N 3.656 124.949 121.223 0.116 0.000 2.386 48 L HA 0.705 5.045 4.340 -0.001 0.000 0.271 48 L C -1.056 175.904 176.870 0.151 0.000 0.993 48 L CA -0.208 54.698 54.840 0.109 0.000 0.819 48 L CB 1.985 44.076 42.059 0.054 0.000 1.294 48 L HN 0.831 nan 8.230 nan 0.000 0.414 49 H N 2.885 121.985 119.070 0.050 0.000 3.078 49 H HA 0.675 5.231 4.556 -0.000 0.000 0.319 49 H C -0.445 174.926 175.328 0.072 0.000 0.995 49 H CA -0.279 55.805 56.048 0.059 0.000 1.417 49 H CB 1.395 31.183 29.762 0.043 0.000 1.598 49 H HN 0.758 nan 8.280 nan 0.000 0.515 50 G N 3.585 112.264 108.800 -0.201 0.000 2.332 50 G HA2 0.441 4.401 3.960 -0.001 0.000 0.310 50 G HA3 0.441 4.401 3.960 -0.001 0.000 0.310 50 G C -0.936 173.891 174.900 -0.121 0.000 1.123 50 G CA -0.451 44.604 45.100 -0.076 0.000 0.873 50 G HN 0.649 nan 8.290 nan 0.000 0.460 51 E N 0.836 121.027 120.200 -0.016 0.000 2.366 51 E HA 0.387 4.737 4.350 -0.001 0.000 0.278 51 E C -0.918 175.722 176.600 0.068 0.000 0.923 51 E CA -0.800 55.615 56.400 0.025 0.000 0.761 51 E CB 2.270 32.019 29.700 0.082 0.000 1.231 51 E HN 0.683 nan 8.360 nan 0.000 0.443 52 N N 0.518 119.260 118.700 0.070 0.000 3.449 52 N HA 0.078 4.818 4.740 -0.001 0.000 0.312 52 N C -0.396 175.143 175.510 0.047 0.000 1.582 52 N CA -0.537 52.549 53.050 0.059 0.000 0.850 52 N CB 0.303 38.830 38.487 0.065 0.000 1.822 52 N HN 0.405 nan 8.380 nan 0.000 0.577 53 E N -0.732 119.492 120.200 0.039 0.000 2.463 53 E HA 0.121 4.470 4.350 -0.001 0.000 0.191 53 E C 0.745 177.361 176.600 0.026 0.000 1.083 53 E CA 0.297 56.716 56.400 0.031 0.000 0.872 53 E CB 0.428 30.144 29.700 0.026 0.000 0.966 53 E HN 0.423 nan 8.360 nan 0.000 0.491 54 R N -0.617 119.898 120.500 0.026 0.000 2.622 54 R HA 0.264 4.603 4.340 -0.001 0.000 0.180 54 R C -0.246 176.044 176.300 -0.018 0.000 0.813 54 R CA 0.166 56.274 56.100 0.013 0.000 1.049 54 R CB 0.815 31.130 30.300 0.025 0.000 1.438 54 R HN -0.056 nan 8.270 nan 0.000 0.636 55 L N 0.537 121.743 121.223 -0.030 0.000 2.393 55 L HA 0.500 4.839 4.340 -0.001 0.000 0.260 55 L C -1.119 175.614 176.870 -0.229 0.000 1.002 55 L CA -0.788 53.948 54.840 -0.174 0.000 0.818 55 L CB 2.368 44.257 42.059 -0.284 0.000 1.369 55 L HN -0.001 nan 8.230 nan 0.000 0.412 56 E N 0.561 120.530 120.200 -0.385 0.000 2.183 56 E HA 0.442 4.792 4.350 -0.001 0.000 0.271 56 E C -1.868 174.406 176.600 -0.545 0.000 0.919 56 E CA -0.617 55.579 56.400 -0.341 0.000 0.781 56 E CB 1.625 31.213 29.700 -0.186 0.000 1.140 56 E HN 0.370 nan 8.360 nan 0.000 0.402 57 Y N 2.105 122.254 120.300 -0.251 0.000 2.526 57 Y HA 0.266 4.816 4.550 -0.001 0.000 0.328 57 Y C -0.443 175.363 175.900 -0.156 0.000 0.995 57 Y CA -0.852 57.148 58.100 -0.168 0.000 1.304 57 Y CB 1.123 39.501 38.460 -0.136 0.000 1.096 57 Y HN 0.295 nan 8.280 nan 0.000 0.499 58 D N 1.929 122.341 120.400 0.019 0.000 2.185 58 D HA 0.672 5.311 4.640 -0.001 0.000 0.247 58 D C -0.085 176.249 176.300 0.056 0.000 1.027 58 D CA -0.175 53.862 54.000 0.061 0.000 0.861 58 D CB 2.560 43.410 40.800 0.084 0.000 1.202 58 D HN 0.758 nan 8.370 nan 0.000 0.453 59 G N 0.989 109.828 108.800 0.065 0.000 2.673 59 G HA2 0.435 4.395 3.960 -0.001 0.000 0.292 59 G HA3 0.435 4.395 3.960 -0.001 0.000 0.292 59 G C -1.236 173.698 174.900 0.057 0.000 1.450 59 G CA -0.438 44.691 45.100 0.048 0.000 0.837 59 G HN 0.379 nan 8.290 nan 0.000 0.505 60 E N -1.101 119.127 120.200 0.047 0.000 2.370 60 E HA 0.767 5.117 4.350 -0.001 0.000 0.259 60 E C -0.679 175.956 176.600 0.059 0.000 0.947 60 E CA -0.694 55.741 56.400 0.058 0.000 0.809 60 E CB 2.038 31.764 29.700 0.044 0.000 1.300 60 E HN 0.465 nan 8.360 nan 0.000 0.419 61 T N 0.154 114.754 114.554 0.077 0.000 2.807 61 T HA 0.188 4.538 4.350 -0.001 0.000 0.279 61 T C -0.761 173.976 174.700 0.062 0.000 0.993 61 T CA -0.831 61.319 62.100 0.083 0.000 0.970 61 T CB 1.173 70.134 68.868 0.155 0.000 0.950 61 T HN 0.373 nan 8.240 nan 0.000 0.441 62 D N 2.415 122.845 120.400 0.051 0.000 2.348 62 D HA -0.018 4.622 4.640 -0.001 0.000 0.259 62 D C 1.104 177.440 176.300 0.060 0.000 1.296 62 D CA 0.131 54.159 54.000 0.047 0.000 0.931 62 D CB 0.633 41.458 40.800 0.042 0.000 1.067 62 D HN 0.710 nan 8.370 nan 0.000 0.503 63 E N 2.762 122.990 120.200 0.048 0.000 2.108 63 E HA -0.261 4.088 4.350 -0.001 0.000 0.203 63 E C 1.890 178.519 176.600 0.047 0.000 1.022 63 E CA 1.074 57.499 56.400 0.043 0.000 0.823 63 E CB 0.130 29.846 29.700 0.027 0.000 0.744 63 E HN 0.504 nan 8.360 nan 0.000 0.456 64 L N 0.413 121.663 121.223 0.044 0.000 2.083 64 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 64 L C 2.316 179.221 176.870 0.059 0.000 1.083 64 L CA 1.883 56.749 54.840 0.043 0.000 0.752 64 L CB -0.424 41.656 42.059 0.036 0.000 0.899 64 L HN 0.137 nan 8.230 nan 0.000 0.433 65 T N -1.847 112.755 114.554 0.081 0.000 2.812 65 T HA -0.115 4.235 4.350 -0.001 0.000 0.264 65 T C 1.367 176.149 174.700 0.137 0.000 1.042 65 T CA 1.621 63.794 62.100 0.122 0.000 1.140 65 T CB -0.449 68.515 68.868 0.159 0.000 0.870 65 T HN 0.393 nan 8.240 nan 0.000 0.445 66 T N 1.331 115.960 114.554 0.124 0.000 3.400 66 T HA 0.189 4.539 4.350 -0.001 0.000 0.254 66 T C 1.188 175.940 174.700 0.086 0.000 1.153 66 T CA 0.516 62.693 62.100 0.128 0.000 1.012 66 T CB -0.091 68.862 68.868 0.141 0.000 0.994 66 T HN 0.370 nan 8.240 nan 0.000 0.555 67 K N -0.538 119.902 120.400 0.067 0.000 2.574 67 K HA 0.136 4.456 4.320 -0.001 0.000 0.215 67 K C 1.759 178.380 176.600 0.034 0.000 1.485 67 K CA 0.172 56.486 56.287 0.044 0.000 1.006 67 K CB 0.796 33.317 32.500 0.035 0.000 1.254 67 K HN 0.080 nan 8.250 nan 0.000 0.580 68 T N 0.488 115.065 114.554 0.037 0.000 2.990 68 T HA 0.127 4.476 4.350 -0.001 0.000 0.237 68 T C 0.148 174.849 174.700 0.001 0.000 1.009 68 T CA 0.573 62.686 62.100 0.020 0.000 1.195 68 T CB -0.003 68.880 68.868 0.024 0.000 0.885 68 T HN -0.017 nan 8.240 nan 0.000 0.424 69 N N 1.692 120.390 118.700 -0.002 0.000 2.295 69 N HA 0.354 5.094 4.740 -0.001 0.000 0.293 69 N C -1.066 174.382 175.510 -0.103 0.000 1.040 69 N CA -0.688 52.313 53.050 -0.083 0.000 0.840 69 N CB 1.794 40.188 38.487 -0.153 0.000 1.468 69 N HN 0.399 nan 8.380 nan 0.000 0.478 70 Q N 1.167 120.893 119.800 -0.123 0.000 2.230 70 Q HA 0.404 4.743 4.340 -0.001 0.000 0.248 70 Q C -1.143 174.726 176.000 -0.218 0.000 0.915 70 Q CA -0.356 55.414 55.803 -0.055 0.000 0.900 70 Q CB 1.193 29.938 28.738 0.013 0.000 1.229 70 Q HN 0.503 nan 8.270 nan 0.000 0.439 71 Y N 1.146 121.459 120.300 0.023 0.000 2.360 71 Y HA 0.541 5.090 4.550 -0.001 0.000 0.337 71 Y C -0.282 175.626 175.900 0.014 0.000 1.039 71 Y CA -0.890 57.218 58.100 0.013 0.000 1.109 71 Y CB 2.211 40.673 38.460 0.004 0.000 1.201 71 Y HN 0.678 nan 8.280 nan 0.000 0.458 72 M N 2.640 122.326 119.600 0.144 0.000 2.518 72 M HA 0.704 5.183 4.480 -0.001 0.000 0.300 72 M C -1.940 174.421 176.300 0.101 0.000 1.175 72 M CA -0.599 54.761 55.300 0.099 0.000 0.890 72 M CB 1.874 34.506 32.600 0.053 0.000 1.710 72 M HN 0.344 nan 8.290 nan 0.000 0.453 73 V N 2.519 122.498 119.914 0.108 0.000 2.581 73 V HA 1.004 5.124 4.120 -0.001 0.000 0.303 73 V C 0.147 176.325 176.094 0.141 0.000 1.041 73 V CA -0.561 61.800 62.300 0.101 0.000 0.907 73 V CB 1.593 33.457 31.823 0.068 0.000 0.994 73 V HN 0.957 nan 8.190 nan 0.000 0.442 74 G N 2.935 111.807 108.800 0.119 0.000 2.733 74 G HA2 0.692 4.651 3.960 -0.001 0.000 0.297 74 G HA3 0.692 4.651 3.960 -0.001 0.000 0.297 74 G C -1.746 173.235 174.900 0.135 0.000 1.422 74 G CA -0.702 44.484 45.100 0.143 0.000 0.942 74 G HN 0.588 nan 8.290 nan 0.000 0.510 75 L N 1.413 122.732 121.223 0.160 0.000 2.296 75 L HA 0.521 4.860 4.340 -0.001 0.000 0.286 75 L C -1.024 175.954 176.870 0.180 0.000 1.023 75 L CA -1.055 53.870 54.840 0.141 0.000 0.812 75 L CB 1.801 43.929 42.059 0.115 0.000 1.223 75 L HN 0.609 nan 8.230 nan 0.000 0.421 76 Y N 2.802 123.121 120.300 0.031 0.000 2.326 76 Y HA 0.360 4.909 4.550 -0.001 0.000 0.329 76 Y C -0.729 175.182 175.900 0.017 0.000 0.973 76 Y CA -1.046 57.068 58.100 0.023 0.000 1.162 76 Y CB 1.409 39.880 38.460 0.018 0.000 1.147 76 Y HN 0.518 nan 8.280 nan 0.000 0.456 77 D N 5.726 125.826 120.400 -0.499 0.000 2.339 77 D HA 0.168 4.807 4.640 -0.001 0.000 0.241 77 D C 0.441 176.185 176.300 -0.928 0.000 1.183 77 D CA 0.075 53.771 54.000 -0.507 0.000 0.859 77 D CB 1.284 41.941 40.800 -0.239 0.000 1.067 77 D HN 0.802 nan 8.370 nan 0.000 0.484 78 K N 2.283 122.219 120.400 -0.774 0.000 2.057 78 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 78 K C 1.726 178.179 176.600 -0.245 0.000 1.049 78 K CA 1.069 57.047 56.287 -0.515 0.000 0.931 78 K CB 0.172 32.582 32.500 -0.149 0.000 0.714 78 K HN 0.525 nan 8.250 nan 0.000 0.440 79 Q N 0.202 119.890 119.800 -0.186 0.000 2.291 79 Q HA -0.104 4.236 4.340 -0.001 0.000 0.205 79 Q C 2.127 178.072 176.000 -0.091 0.000 0.970 79 Q CA 1.568 57.310 55.803 -0.102 0.000 0.876 79 Q CB 0.149 28.840 28.738 -0.078 0.000 0.935 79 Q HN 0.353 nan 8.270 nan 0.000 0.455 80 S N -1.649 113.972 115.700 -0.133 0.000 2.591 80 S HA 0.232 4.701 4.470 -0.001 0.000 0.235 80 S C 1.268 175.840 174.600 -0.046 0.000 1.074 80 S CA 0.538 58.689 58.200 -0.081 0.000 0.925 80 S CB 0.672 63.826 63.200 -0.076 0.000 0.818 80 S HN 0.363 nan 8.310 nan 0.000 0.535 81 G N 1.894 110.648 108.800 -0.077 0.000 2.356 81 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.233 81 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.233 81 G C -0.429 174.570 174.900 0.165 0.000 1.105 81 G CA -0.104 45.068 45.100 0.119 0.000 0.861 81 G HN 0.544 nan 8.290 nan 0.000 0.493 82 K N -0.698 119.779 120.400 0.129 0.000 2.395 82 K HA 0.770 5.090 4.320 -0.001 0.000 0.247 82 K C -0.840 175.889 176.600 0.214 0.000 0.973 82 K CA -1.169 55.197 56.287 0.131 0.000 0.828 82 K CB 2.766 35.296 32.500 0.050 0.000 1.272 82 K HN 0.365 nan 8.250 nan 0.000 0.439 83 I N 1.197 121.856 120.570 0.148 0.000 2.439 83 I HA 0.205 4.375 4.170 -0.001 0.000 0.283 83 I C -1.186 174.975 176.117 0.073 0.000 1.023 83 I CA -0.282 61.102 61.300 0.141 0.000 1.100 83 I CB 0.759 38.826 38.000 0.112 0.000 1.238 83 I HN 0.462 nan 8.210 nan 0.000 0.445 84 N N 7.841 126.596 118.700 0.091 0.000 2.663 84 N HA 0.346 5.085 4.740 -0.001 0.000 0.250 84 N C -0.979 174.572 175.510 0.068 0.000 1.129 84 N CA -0.377 52.708 53.050 0.058 0.000 0.995 84 N CB 0.359 38.934 38.487 0.147 0.000 1.324 84 N HN 0.457 nan 8.380 nan 0.000 0.512 85 L N 2.176 123.369 121.223 -0.050 0.000 2.397 85 L HA 0.297 4.636 4.340 -0.001 0.000 0.271 85 L C -0.617 176.135 176.870 -0.196 0.000 1.148 85 L CA -0.209 54.615 54.840 -0.027 0.000 0.825 85 L CB 0.248 42.289 42.059 -0.030 0.000 1.117 85 L HN 0.418 nan 8.230 nan 0.000 0.456 86 Y N 1.921 122.232 120.300 0.018 0.000 2.332 86 Y HA 0.328 4.878 4.550 -0.001 0.000 0.325 86 Y C -0.065 175.844 175.900 0.015 0.000 1.054 86 Y CA -0.734 57.374 58.100 0.014 0.000 1.119 86 Y CB 1.504 39.969 38.460 0.008 0.000 1.168 86 Y HN 0.462 nan 8.280 nan 0.000 0.439 87 R N 2.594 123.175 120.500 0.134 0.000 2.449 87 R HA 0.650 4.990 4.340 -0.001 0.000 0.296 87 R C -0.860 175.490 176.300 0.083 0.000 1.047 87 R CA 0.113 56.273 56.100 0.099 0.000 1.018 87 R CB 0.290 30.639 30.300 0.082 0.000 0.962 87 R HN 0.785 nan 8.270 nan 0.000 0.428 88 A N 6.600 129.457 122.820 0.062 0.000 2.414 88 A HA 0.617 4.936 4.320 -0.001 0.000 0.306 88 A C -2.578 174.982 177.584 -0.041 0.000 1.054 88 A CA -1.602 50.424 52.037 -0.017 0.000 0.724 88 A CB 1.805 20.794 19.000 -0.018 0.000 1.267 88 A HN 0.589 nan 8.150 nan 0.000 0.418 89 P HA 0.463 nan 4.420 nan 0.000 0.282 89 P C -0.797 176.380 177.300 -0.204 0.000 1.259 89 P CA -0.402 62.584 63.100 -0.191 0.000 0.826 89 P CB 1.412 32.816 31.700 -0.494 0.000 1.064 90 V N 2.649 122.430 119.914 -0.221 0.000 2.318 90 V HA 0.156 4.275 4.120 -0.001 0.000 0.271 90 V C 0.243 176.237 176.094 -0.166 0.000 1.030 90 V CA -0.496 61.630 62.300 -0.290 0.000 0.844 90 V CB 1.274 32.737 31.823 -0.600 0.000 1.015 90 V HN 0.245 nan 8.190 nan 0.000 0.460 91 V N 4.816 124.656 119.914 -0.124 0.000 2.347 91 V HA 0.293 4.412 4.120 -0.001 0.000 0.280 91 V C 0.618 176.681 176.094 -0.051 0.000 1.021 91 V CA -0.545 61.720 62.300 -0.058 0.000 0.847 91 V CB 1.910 33.713 31.823 -0.034 0.000 0.990 91 V HN 0.957 nan 8.190 nan 0.000 0.444 92 T N 1.771 116.305 114.554 -0.033 0.000 2.776 92 T HA 0.408 4.757 4.350 -0.001 0.000 0.292 92 T C 0.234 174.933 174.700 -0.001 0.000 0.921 92 T CA -0.348 61.738 62.100 -0.023 0.000 1.038 92 T CB 0.252 69.108 68.868 -0.021 0.000 0.910 92 T HN 0.487 nan 8.240 nan 0.000 0.536 93 S N 2.935 118.638 115.700 0.005 0.000 2.638 93 S HA 0.608 5.077 4.470 -0.001 0.000 0.298 93 S C 0.041 174.663 174.600 0.036 0.000 1.111 93 S CA -1.097 57.120 58.200 0.028 0.000 1.027 93 S CB 1.570 64.796 63.200 0.043 0.000 1.064 93 S HN 0.666 nan 8.310 nan 0.000 0.525 94 K N 0.617 121.038 120.400 0.037 0.000 2.346 94 K HA 0.644 4.963 4.320 -0.001 0.000 0.238 94 K C -1.069 175.525 176.600 -0.010 0.000 1.039 94 K CA -0.736 55.560 56.287 0.015 0.000 0.861 94 K CB 1.392 33.886 32.500 -0.010 0.000 1.278 94 K HN 0.462 nan 8.250 nan 0.000 0.460 95 I N 1.740 122.265 120.570 -0.075 0.000 2.474 95 I HA 0.431 4.601 4.170 -0.001 0.000 0.294 95 I C -0.385 175.597 176.117 -0.226 0.000 1.005 95 I CA -1.005 60.149 61.300 -0.244 0.000 1.113 95 I CB 1.664 39.531 38.000 -0.223 0.000 1.289 95 I HN 0.320 nan 8.210 nan 0.000 0.436 96 V N 1.470 121.204 119.914 -0.300 0.000 3.181 96 V HA 0.806 4.925 4.120 -0.001 0.000 0.307 96 V C -0.664 175.296 176.094 -0.222 0.000 1.310 96 V CA -0.640 61.534 62.300 -0.209 0.000 1.067 96 V CB 1.832 33.562 31.823 -0.154 0.000 1.081 96 V HN 0.752 nan 8.190 nan 0.000 0.453 97 S N -0.416 115.193 115.700 -0.151 0.000 2.596 97 S HA 0.545 5.015 4.470 -0.001 0.000 0.270 97 S C -1.255 173.286 174.600 -0.098 0.000 1.155 97 S CA -0.764 57.373 58.200 -0.105 0.000 0.827 97 S CB 1.990 65.141 63.200 -0.082 0.000 1.130 97 S HN 0.779 nan 8.310 nan 0.000 0.467 98 K N 3.013 123.382 120.400 -0.052 0.000 2.121 98 K HA 0.212 4.531 4.320 -0.001 0.000 0.235 98 K C -0.277 176.377 176.600 0.091 0.000 1.200 98 K CA 0.077 56.326 56.287 -0.063 0.000 1.115 98 K CB -1.510 31.019 32.500 0.048 0.000 1.474 98 K HN 0.677 nan 8.250 nan 0.000 0.295 99 F N -0.932 119.007 119.950 -0.017 0.000 3.059 99 F HA -0.382 4.144 4.527 -0.002 0.000 0.290 99 F C 1.464 177.254 175.800 -0.016 0.000 0.786 99 F CA 0.977 58.968 58.000 -0.016 0.000 1.060 99 F CB -2.276 36.718 39.000 -0.010 0.000 1.327 99 F HN 0.327 nan 8.300 nan 0.000 0.409 100 S N -0.792 115.001 115.700 0.155 0.000 2.370 100 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 100 S C 2.071 176.700 174.600 0.049 0.000 1.033 100 S CA 1.570 59.819 58.200 0.082 0.000 1.011 100 S CB -0.052 63.174 63.200 0.042 0.000 0.852 100 S HN 0.369 nan 8.310 nan 0.000 0.457 101 K N 0.243 120.661 120.400 0.030 0.000 2.365 101 K HA 0.284 4.604 4.320 -0.001 0.000 0.195 101 K C 1.693 178.306 176.600 0.021 0.000 1.079 101 K CA 0.166 56.463 56.287 0.016 0.000 0.979 101 K CB -0.212 32.285 32.500 -0.004 0.000 0.929 101 K HN 0.138 nan 8.250 nan 0.000 0.523 102 N N 0.926 119.644 118.700 0.030 0.000 2.109 102 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 102 N C 1.627 177.162 175.510 0.042 0.000 1.034 102 N CA 1.102 54.170 53.050 0.031 0.000 0.846 102 N CB 0.019 38.525 38.487 0.031 0.000 1.010 102 N HN -0.068 nan 8.380 nan 0.000 0.425 103 L N -0.212 121.052 121.223 0.068 0.000 2.291 103 L HA 0.204 4.544 4.340 -0.001 0.000 0.214 103 L C 1.448 178.336 176.870 0.030 0.000 1.120 103 L CA 0.593 55.466 54.840 0.055 0.000 0.799 103 L CB -0.812 41.293 42.059 0.077 0.000 0.925 103 L HN 0.084 nan 8.230 nan 0.000 0.446 104 G N 0.000 108.820 108.800 0.033 0.000 5.446 104 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 104 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 104 G CA 0.000 45.112 45.100 0.019 0.000 0.502 104 G HN 0.000 nan 8.290 nan 0.000 0.925