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 1ylx_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFAPRSVVIE EFIDTLEPXX EAYGLDQVGI FEEHGEGNRY YVGYTINKDD DATA SEQUENCE EXITIHXPFV KNERGELALE KQEWTVRKDG REKKGFHSLQ EAXEEVIHS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.485 176.600 -0.192 0.000 1.382 2 E CA 0.000 56.300 56.400 -0.166 0.000 0.976 2 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 3 F N 2.097 122.054 119.950 0.012 0.000 2.399 3 F HA 0.693 5.218 4.527 -0.003 0.000 0.342 3 F C 0.751 176.551 175.800 0.001 0.000 1.106 3 F CA 0.292 58.295 58.000 0.006 0.000 1.196 3 F CB 1.672 40.664 39.000 -0.014 0.000 1.163 3 F HN 0.640 nan 8.300 nan 0.000 0.547 4 A N 3.992 126.938 122.820 0.209 0.000 2.549 4 A HA 0.739 5.057 4.320 -0.003 0.000 0.297 4 A C -2.937 174.678 177.584 0.051 0.000 1.061 4 A CA -1.972 50.126 52.037 0.101 0.000 0.690 4 A CB 1.369 20.412 19.000 0.072 0.000 1.287 4 A HN 0.429 nan 8.150 nan 0.000 0.402 5 P HA 0.076 nan 4.420 nan 0.000 0.266 5 P C 0.924 178.186 177.300 -0.065 0.000 1.193 5 P CA -0.101 62.979 63.100 -0.035 0.000 0.770 5 P CB 0.523 32.207 31.700 -0.026 0.000 0.836 6 R N 2.593 123.020 120.500 -0.122 0.000 2.103 6 R HA -0.199 4.140 4.340 -0.003 0.000 0.242 6 R C 1.964 178.204 176.300 -0.101 0.000 1.142 6 R CA 2.620 58.616 56.100 -0.173 0.000 0.960 6 R CB -0.820 29.344 30.300 -0.227 0.000 0.858 6 R HN 0.601 nan 8.270 nan 0.000 0.439 7 S N -0.210 115.453 115.700 -0.061 0.000 2.387 7 S HA -0.127 4.342 4.470 -0.003 0.000 0.230 7 S C 2.051 176.651 174.600 -0.000 0.000 1.035 7 S CA 1.551 59.736 58.200 -0.025 0.000 1.014 7 S CB -0.631 62.560 63.200 -0.015 0.000 0.836 7 S HN 0.202 nan 8.310 nan 0.000 0.466 8 V N 1.631 121.545 119.914 -0.000 0.000 2.358 8 V HA -0.116 4.003 4.120 -0.003 0.000 0.246 8 V C 2.697 178.818 176.094 0.046 0.000 1.047 8 V CA 1.611 63.925 62.300 0.024 0.000 1.035 8 V CB -0.756 31.081 31.823 0.023 0.000 0.658 8 V HN 0.477 nan 8.190 nan 0.000 0.452 9 V N -0.111 119.819 119.914 0.026 0.000 2.295 9 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 9 V C 2.341 178.537 176.094 0.171 0.000 1.049 9 V CA 1.704 64.045 62.300 0.068 0.000 1.024 9 V CB -0.573 31.194 31.823 -0.094 0.000 0.648 9 V HN 0.367 nan 8.190 nan 0.000 0.447 10 I N 0.016 120.624 120.570 0.063 0.000 2.163 10 I HA -0.172 3.996 4.170 -0.003 0.000 0.243 10 I C 2.648 178.867 176.117 0.170 0.000 1.085 10 I CA 1.547 62.901 61.300 0.090 0.000 1.347 10 I CB -1.263 36.744 38.000 0.012 0.000 1.044 10 I HN 0.370 nan 8.210 nan 0.000 0.408 11 E N 0.862 121.133 120.200 0.117 0.000 2.160 11 E HA -0.210 4.138 4.350 -0.003 0.000 0.195 11 E C 2.047 178.729 176.600 0.138 0.000 0.991 11 E CA 0.967 57.436 56.400 0.115 0.000 0.810 11 E CB -0.178 29.567 29.700 0.074 0.000 0.742 11 E HN 0.599 nan 8.360 nan 0.000 0.466 12 E N -0.478 119.805 120.200 0.139 0.000 2.106 12 E HA -0.113 4.236 4.350 -0.003 0.000 0.192 12 E C 1.891 178.549 176.600 0.097 0.000 0.984 12 E CA 0.575 57.028 56.400 0.088 0.000 0.806 12 E CB -0.203 29.520 29.700 0.038 0.000 0.750 12 E HN 0.221 nan 8.360 nan 0.000 0.458 13 F N 0.790 120.819 119.950 0.132 0.000 2.206 13 F HA -0.067 4.458 4.527 -0.003 0.000 0.298 13 F C 2.142 178.125 175.800 0.306 0.000 1.090 13 F CA 0.784 58.907 58.000 0.205 0.000 1.323 13 F CB -0.038 38.973 39.000 0.018 0.000 1.028 13 F HN -0.043 nan 8.300 nan 0.000 0.492 14 I N -0.190 120.602 120.570 0.371 0.000 2.394 14 I HA -0.278 3.891 4.170 -0.003 0.000 0.251 14 I C 1.770 178.014 176.117 0.212 0.000 1.136 14 I CA 1.121 62.590 61.300 0.282 0.000 1.425 14 I CB -0.437 37.676 38.000 0.188 0.000 1.079 14 I HN 0.078 nan 8.210 nan 0.000 0.425 15 D N 0.335 120.837 120.400 0.170 0.000 2.178 15 D HA -0.138 4.501 4.640 -0.003 0.000 0.201 15 D C 2.009 178.376 176.300 0.113 0.000 0.980 15 D CA 1.439 55.508 54.000 0.115 0.000 0.842 15 D CB -0.164 40.686 40.800 0.084 0.000 0.948 15 D HN 0.286 nan 8.370 nan 0.000 0.472 16 T N 0.917 115.567 114.554 0.159 0.000 3.081 16 T HA 0.012 4.361 4.350 -0.003 0.000 0.255 16 T C 1.752 176.492 174.700 0.067 0.000 1.113 16 T CA -0.261 61.916 62.100 0.128 0.000 1.082 16 T CB 0.152 69.127 68.868 0.180 0.000 0.939 16 T HN -0.011 nan 8.240 nan 0.000 0.506 17 L N 2.186 123.480 121.223 0.118 0.000 1.956 17 L HA -0.102 4.237 4.340 -0.003 0.000 0.216 17 L C 2.461 179.319 176.870 -0.020 0.000 1.073 17 L CA 2.037 56.885 54.840 0.014 0.000 0.762 17 L CB -0.658 41.491 42.059 0.151 0.000 0.889 17 L HN 0.085 nan 8.230 nan 0.000 0.433 18 E N -0.365 119.850 120.200 0.024 0.000 2.077 18 E HA -0.065 4.284 4.350 -0.003 0.000 0.193 18 E C -1.265 175.334 176.600 -0.001 0.000 0.989 18 E CA 0.473 56.881 56.400 0.013 0.000 0.800 18 E CB -1.368 28.347 29.700 0.025 0.000 0.746 18 E HN 0.386 nan 8.360 nan 0.000 0.452 23 A N 0.390 123.139 122.820 -0.118 0.000 1.933 23 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 23 A C 1.263 178.570 177.584 -0.462 0.000 1.175 23 A CA 1.494 53.348 52.037 -0.306 0.000 0.628 23 A CB -0.491 18.265 19.000 -0.408 0.000 0.814 23 A HN 0.405 nan 8.150 nan 0.000 0.444 24 Y N -0.991 119.275 120.300 -0.056 0.000 2.507 24 Y HA 0.396 4.944 4.550 -0.003 0.000 0.254 24 Y C 1.580 177.451 175.900 -0.048 0.000 1.171 24 Y CA -0.184 57.884 58.100 -0.053 0.000 1.238 24 Y CB 0.010 38.428 38.460 -0.070 0.000 1.148 24 Y HN 0.385 nan 8.280 nan 0.000 0.525 25 G N 1.479 110.304 108.800 0.042 0.000 2.323 25 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.292 25 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.292 25 G C -0.209 174.708 174.900 0.029 0.000 1.040 25 G CA 0.019 45.132 45.100 0.020 0.000 0.942 25 G HN 0.312 nan 8.290 nan 0.000 0.506 26 L N -0.579 120.667 121.223 0.037 0.000 2.326 26 L HA 0.423 4.761 4.340 -0.003 0.000 0.278 26 L C 1.335 178.210 176.870 0.008 0.000 1.092 26 L CA -0.380 54.470 54.840 0.018 0.000 0.810 26 L CB 1.261 43.325 42.059 0.008 0.000 1.153 26 L HN 0.215 nan 8.230 nan 0.000 0.439 27 D N 1.070 121.473 120.400 0.005 0.000 2.262 27 D HA -0.062 4.576 4.640 -0.003 0.000 0.212 27 D C 0.399 176.706 176.300 0.011 0.000 0.964 27 D CA 0.844 54.848 54.000 0.007 0.000 0.875 27 D CB 0.632 41.434 40.800 0.004 0.000 0.996 27 D HN 0.532 nan 8.370 nan 0.000 0.497 28 Q N 0.518 120.325 119.800 0.011 0.000 2.294 28 Q HA 0.524 4.863 4.340 -0.003 0.000 0.264 28 Q C -2.026 173.991 176.000 0.027 0.000 0.992 28 Q CA -0.599 55.216 55.803 0.021 0.000 0.747 28 Q CB 1.832 30.582 28.738 0.021 0.000 1.262 28 Q HN -0.060 nan 8.270 nan 0.000 0.452 29 V N 1.963 121.901 119.914 0.040 0.000 2.888 29 V HA 0.905 5.024 4.120 -0.003 0.000 0.309 29 V C 0.008 176.170 176.094 0.114 0.000 1.114 29 V CA -0.512 61.826 62.300 0.063 0.000 0.940 29 V CB 2.120 33.952 31.823 0.014 0.000 1.021 29 V HN 0.800 nan 8.190 nan 0.000 0.426 30 G N 2.364 111.270 108.800 0.176 0.000 2.733 30 G HA2 0.721 4.679 3.960 -0.003 0.000 0.288 30 G HA3 0.721 4.679 3.960 -0.003 0.000 0.288 30 G C -1.381 173.703 174.900 0.306 0.000 1.373 30 G CA -0.801 44.423 45.100 0.206 0.000 0.895 30 G HN 0.417 nan 8.290 nan 0.000 0.479 31 I N 0.607 121.324 120.570 0.245 0.000 2.474 31 I HA 0.364 4.532 4.170 -0.003 0.000 0.287 31 I C -0.614 175.598 176.117 0.158 0.000 1.048 31 I CA -0.461 60.950 61.300 0.184 0.000 1.383 31 I CB 1.026 39.083 38.000 0.094 0.000 1.412 31 I HN 0.382 nan 8.210 nan 0.000 0.531 32 F N 6.005 125.916 119.950 -0.064 0.000 2.495 32 F HA 0.548 5.074 4.527 -0.002 0.000 0.327 32 F C -0.478 175.235 175.800 -0.145 0.000 1.103 32 F CA -0.350 57.614 58.000 -0.061 0.000 0.949 32 F CB 1.342 40.342 39.000 0.002 0.000 1.142 32 F HN 0.515 nan 8.300 nan 0.000 0.457 33 E N 4.125 123.748 120.200 -0.961 0.000 2.331 33 E HA 0.351 4.699 4.350 -0.003 0.000 0.275 33 E C -1.601 174.369 176.600 -1.050 0.000 0.895 33 E CA -0.975 54.897 56.400 -0.881 0.000 0.753 33 E CB 2.659 32.125 29.700 -0.391 0.000 1.216 33 E HN 0.620 nan 8.360 nan 0.000 0.434 34 E N 1.111 120.762 120.200 -0.915 0.000 2.290 34 E HA 0.238 4.587 4.350 -0.003 0.000 0.274 34 E C -1.356 174.965 176.600 -0.464 0.000 0.889 34 E CA -0.572 55.515 56.400 -0.520 0.000 0.760 34 E CB 1.612 31.098 29.700 -0.358 0.000 1.206 34 E HN 0.463 nan 8.360 nan 0.000 0.419 35 H N 1.840 120.627 119.070 -0.471 0.000 2.705 35 H HA 0.290 4.845 4.556 -0.003 0.000 0.291 35 H C 0.404 175.687 175.328 -0.075 0.000 1.085 35 H CA -0.780 55.081 56.048 -0.310 0.000 1.357 35 H CB 1.265 30.969 29.762 -0.096 0.000 1.419 35 H HN 0.553 nan 8.280 nan 0.000 0.462 36 G N 2.648 111.508 108.800 0.100 0.000 2.525 36 G HA2 0.126 4.084 3.960 -0.003 0.000 0.287 36 G HA3 0.126 4.084 3.960 -0.003 0.000 0.287 36 G C -0.172 174.804 174.900 0.126 0.000 1.350 36 G CA -0.696 44.525 45.100 0.201 0.000 1.039 36 G HN 0.598 nan 8.290 nan 0.000 0.513 37 E N -0.631 119.642 120.200 0.121 0.000 2.373 37 E HA 0.422 4.771 4.350 -0.003 0.000 0.263 37 E C 1.052 177.693 176.600 0.068 0.000 1.073 37 E CA 0.464 56.913 56.400 0.082 0.000 0.894 37 E CB 0.977 30.720 29.700 0.073 0.000 1.008 37 E HN 0.902 nan 8.360 nan 0.000 0.420 38 G N 3.101 111.932 108.800 0.053 0.000 2.591 38 G HA2 -0.390 3.569 3.960 -0.003 0.000 0.298 38 G HA3 -0.390 3.569 3.960 -0.003 0.000 0.298 38 G C 0.424 175.348 174.900 0.040 0.000 1.195 38 G CA 0.544 45.669 45.100 0.041 0.000 0.989 38 G HN 0.743 nan 8.290 nan 0.000 0.551 39 N N 1.108 119.830 118.700 0.035 0.000 2.268 39 N HA 0.142 4.881 4.740 -0.003 0.000 0.204 39 N C 0.706 176.233 175.510 0.027 0.000 1.124 39 N CA 0.269 53.339 53.050 0.035 0.000 0.838 39 N CB 0.068 38.580 38.487 0.043 0.000 0.994 39 N HN 0.766 nan 8.380 nan 0.000 0.489 40 R N 0.075 120.576 120.500 0.002 0.000 2.438 40 R HA 0.272 4.610 4.340 -0.003 0.000 0.287 40 R C -1.215 174.975 176.300 -0.183 0.000 1.077 40 R CA -0.216 55.811 56.100 -0.122 0.000 1.034 40 R CB 0.546 30.789 30.300 -0.095 0.000 0.993 40 R HN 0.214 nan 8.270 nan 0.000 0.459 41 Y N 1.812 121.775 120.300 -0.562 0.000 2.513 41 Y HA 0.316 4.865 4.550 -0.002 0.000 0.340 41 Y C -1.543 173.963 175.900 -0.656 0.000 1.055 41 Y CA -0.916 56.892 58.100 -0.487 0.000 1.020 41 Y CB 1.644 39.943 38.460 -0.268 0.000 1.301 41 Y HN 0.449 nan 8.280 nan 0.000 0.453 42 Y N 3.591 123.738 120.300 -0.255 0.000 2.391 42 Y HA 0.730 5.279 4.550 -0.002 0.000 0.341 42 Y C -0.975 174.793 175.900 -0.220 0.000 0.965 42 Y CA -1.238 56.806 58.100 -0.093 0.000 1.067 42 Y CB 1.928 40.230 38.460 -0.262 0.000 1.199 42 Y HN 0.318 nan 8.280 nan 0.000 0.450 43 V N 2.066 122.038 119.914 0.096 0.000 2.709 43 V HA 0.984 5.102 4.120 -0.003 0.000 0.308 43 V C -0.003 175.935 176.094 -0.260 0.000 1.062 43 V CA -0.304 61.804 62.300 -0.321 0.000 0.901 43 V CB 1.478 32.775 31.823 -0.876 0.000 1.003 43 V HN 1.038 nan 8.190 nan 0.000 0.425 44 G N 2.469 111.110 108.800 -0.265 0.000 2.562 44 G HA2 0.538 4.497 3.960 -0.003 0.000 0.190 44 G HA3 0.538 4.497 3.960 -0.003 0.000 0.190 44 G C -2.281 172.509 174.900 -0.183 0.000 1.196 44 G CA -0.363 44.704 45.100 -0.054 0.000 0.986 44 G HN 0.394 nan 8.290 nan 0.000 0.512 45 Y N -0.502 120.035 120.300 0.395 0.000 2.545 45 Y HA 0.725 5.274 4.550 -0.003 0.000 0.348 45 Y C 0.001 175.971 175.900 0.116 0.000 1.002 45 Y CA -0.758 57.495 58.100 0.255 0.000 1.039 45 Y CB 2.680 41.270 38.460 0.218 0.000 1.271 45 Y HN 0.398 nan 8.280 nan 0.000 0.467 46 T N 3.891 118.606 114.554 0.269 0.000 2.809 46 T HA 0.606 4.954 4.350 -0.003 0.000 0.284 46 T C -0.563 174.195 174.700 0.097 0.000 0.992 46 T CA -0.487 61.677 62.100 0.106 0.000 0.957 46 T CB 0.374 69.302 68.868 0.100 0.000 0.942 46 T HN 0.353 nan 8.240 nan 0.000 0.439 47 I N 3.644 124.234 120.570 0.034 0.000 2.412 47 I HA 0.372 4.540 4.170 -0.003 0.000 0.296 47 I C 0.273 176.390 176.117 -0.001 0.000 0.987 47 I CA -0.893 60.413 61.300 0.008 0.000 1.180 47 I CB 1.283 39.262 38.000 -0.035 0.000 1.340 47 I HN 0.440 nan 8.210 nan 0.000 0.455 48 N N 6.940 125.643 118.700 0.006 0.000 2.589 48 N HA 0.122 4.861 4.740 -0.003 0.000 0.232 48 N C -0.840 174.666 175.510 -0.007 0.000 1.015 48 N CA -0.323 52.729 53.050 0.002 0.000 0.931 48 N CB 0.838 39.332 38.487 0.012 0.000 1.150 48 N HN 0.543 nan 8.380 nan 0.000 0.512 49 K N 3.298 123.689 120.400 -0.016 0.000 2.300 49 K HA 0.080 4.399 4.320 -0.003 0.000 0.264 49 K C -0.725 175.865 176.600 -0.016 0.000 1.083 49 K CA -0.307 55.968 56.287 -0.020 0.000 0.958 49 K CB 0.081 32.562 32.500 -0.032 0.000 1.318 49 K HN 0.519 nan 8.250 nan 0.000 0.448 50 D N 4.495 124.888 120.400 -0.011 0.000 2.737 50 D HA -0.205 4.433 4.640 -0.003 0.000 0.238 50 D C -0.550 175.746 176.300 -0.008 0.000 1.157 50 D CA 1.633 55.627 54.000 -0.009 0.000 0.694 50 D CB -0.761 40.031 40.800 -0.012 0.000 1.021 50 D HN 0.942 nan 8.370 nan 0.000 0.420 51 D N -1.861 118.536 120.400 -0.005 0.000 2.705 51 D HA -0.249 4.390 4.640 -0.003 0.000 0.187 51 D C 0.509 176.806 176.300 -0.005 0.000 1.015 51 D CA 1.672 55.670 54.000 -0.003 0.000 1.030 51 D CB -0.902 39.896 40.800 -0.003 0.000 1.100 51 D HN 0.797 nan 8.370 nan 0.000 0.439 55 T N 6.441 120.910 114.554 -0.142 0.000 2.829 55 T HA 0.777 5.125 4.350 -0.003 0.000 0.280 55 T C -0.459 174.149 174.700 -0.154 0.000 0.999 55 T CA -0.487 61.481 62.100 -0.219 0.000 0.983 55 T CB 1.669 70.218 68.868 -0.533 0.000 0.968 55 T HN 0.497 nan 8.240 nan 0.000 0.446 56 I N 1.279 121.835 120.570 -0.024 0.000 2.545 56 I HA 0.873 5.041 4.170 -0.003 0.000 0.292 56 I C -0.645 175.695 176.117 0.371 0.000 1.040 56 I CA -1.096 60.271 61.300 0.111 0.000 1.068 56 I CB 1.909 39.995 38.000 0.143 0.000 1.251 56 I HN 0.841 nan 8.210 nan 0.000 0.424 60 F N -0.091 119.782 119.950 -0.129 0.000 2.611 60 F HA 0.657 5.182 4.527 -0.003 0.000 0.324 60 F C 0.062 175.808 175.800 -0.090 0.000 1.061 60 F CA -0.930 57.020 58.000 -0.083 0.000 0.954 60 F CB 2.303 41.287 39.000 -0.027 0.000 1.301 60 F HN -0.016 nan 8.300 nan 0.000 0.482 61 V N 1.707 121.711 119.914 0.150 0.000 2.495 61 V HA 0.388 4.506 4.120 -0.003 0.000 0.298 61 V C -0.619 175.637 176.094 0.270 0.000 1.031 61 V CA -1.089 61.299 62.300 0.148 0.000 0.871 61 V CB 1.767 33.667 31.823 0.129 0.000 0.988 61 V HN 0.603 nan 8.190 nan 0.000 0.432 62 K N 4.132 124.618 120.400 0.142 0.000 2.265 62 K HA 0.437 4.755 4.320 -0.003 0.000 0.267 62 K C -0.040 176.537 176.600 -0.038 0.000 0.994 62 K CA -0.570 55.732 56.287 0.024 0.000 0.860 62 K CB 0.909 33.330 32.500 -0.131 0.000 1.099 62 K HN 0.897 nan 8.250 nan 0.000 0.448 63 N N 2.035 120.585 118.700 -0.251 0.000 2.405 63 N HA 0.007 4.745 4.740 -0.003 0.000 0.269 63 N C 0.337 175.687 175.510 -0.266 0.000 1.249 63 N CA -0.224 52.588 53.050 -0.397 0.000 0.974 63 N CB 0.377 38.293 38.487 -0.952 0.000 1.204 63 N HN 0.552 nan 8.380 nan 0.000 0.565 64 E N -0.966 119.102 120.200 -0.220 0.000 2.401 64 E HA -0.099 4.249 4.350 -0.003 0.000 0.199 64 E C 0.795 177.302 176.600 -0.155 0.000 1.023 64 E CA 0.658 56.968 56.400 -0.150 0.000 0.859 64 E CB -0.073 29.559 29.700 -0.114 0.000 0.780 64 E HN 0.452 nan 8.360 nan 0.000 0.523 65 R N -0.784 119.588 120.500 -0.212 0.000 2.317 65 R HA 0.084 4.422 4.340 -0.003 0.000 0.208 65 R C 1.227 177.425 176.300 -0.169 0.000 0.914 65 R CA 0.475 56.468 56.100 -0.177 0.000 1.060 65 R CB 0.606 30.791 30.300 -0.193 0.000 1.015 65 R HN 0.184 nan 8.270 nan 0.000 0.498 66 G N 1.281 109.966 108.800 -0.192 0.000 2.179 66 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 66 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 66 G C -0.088 174.685 174.900 -0.211 0.000 0.977 66 G CA 0.061 45.046 45.100 -0.191 0.000 0.641 66 G HN 0.400 nan 8.290 nan 0.000 0.533 67 E N -0.405 119.675 120.200 -0.200 0.000 2.345 67 E HA 0.645 4.993 4.350 -0.003 0.000 0.259 67 E C 0.353 176.979 176.600 0.044 0.000 1.117 67 E CA -0.321 56.024 56.400 -0.092 0.000 0.913 67 E CB 0.943 30.613 29.700 -0.051 0.000 1.057 67 E HN 0.324 nan 8.360 nan 0.000 0.432 68 L N 0.807 122.120 121.223 0.151 0.000 2.362 68 L HA 0.709 5.047 4.340 -0.003 0.000 0.271 68 L C -0.643 176.404 176.870 0.294 0.000 1.002 68 L CA -0.927 54.031 54.840 0.196 0.000 0.818 68 L CB 1.863 43.840 42.059 -0.135 0.000 1.298 68 L HN 0.528 nan 8.230 nan 0.000 0.420 69 A N 2.547 125.475 122.820 0.180 0.000 2.398 69 A HA 0.630 4.948 4.320 -0.003 0.000 0.301 69 A C -1.153 176.401 177.584 -0.050 0.000 1.041 69 A CA -0.564 51.365 52.037 -0.180 0.000 0.711 69 A CB 1.645 19.985 19.000 -1.100 0.000 1.240 69 A HN 0.570 nan 8.150 nan 0.000 0.420 70 L N 1.630 122.746 121.223 -0.177 0.000 2.462 70 L HA 0.200 4.538 4.340 -0.003 0.000 0.272 70 L C 1.259 177.886 176.870 -0.406 0.000 1.166 70 L CA 0.814 55.284 54.840 -0.617 0.000 0.880 70 L CB 0.391 42.171 42.059 -0.466 0.000 1.142 70 L HN 0.928 nan 8.230 nan 0.000 0.473 71 E N 4.161 124.114 120.200 -0.411 0.000 2.190 71 E HA -0.008 4.340 4.350 -0.003 0.000 0.191 71 E C -0.035 176.458 176.600 -0.178 0.000 0.978 71 E CA 0.402 56.664 56.400 -0.231 0.000 0.839 71 E CB 0.424 30.027 29.700 -0.162 0.000 0.787 71 E HN 0.641 nan 8.360 nan 0.000 0.473 72 K N 0.176 120.454 120.400 -0.203 0.000 2.562 72 K HA 0.054 4.372 4.320 -0.003 0.000 0.267 72 K C -1.496 175.032 176.600 -0.120 0.000 0.938 72 K CA -0.627 55.588 56.287 -0.119 0.000 0.840 72 K CB 1.682 34.149 32.500 -0.056 0.000 1.390 72 K HN -0.201 nan 8.250 nan 0.000 0.428 73 Q N 3.297 123.067 119.800 -0.049 0.000 2.837 73 Q HA 0.130 4.468 4.340 -0.003 0.000 0.235 73 Q C -1.422 174.660 176.000 0.137 0.000 1.348 73 Q CA 0.541 56.350 55.803 0.010 0.000 0.990 73 Q CB 0.011 28.770 28.738 0.034 0.000 1.570 73 Q HN 0.519 nan 8.270 nan 0.000 0.575 74 E N 1.834 122.071 120.200 0.063 0.000 2.335 74 E HA 0.365 4.713 4.350 -0.003 0.000 0.280 74 E C -1.614 175.020 176.600 0.056 0.000 0.918 74 E CA -0.687 55.813 56.400 0.166 0.000 0.765 74 E CB 0.837 30.625 29.700 0.147 0.000 1.218 74 E HN 0.366 nan 8.360 nan 0.000 0.425 75 W N 1.734 123.115 121.300 0.135 0.000 2.570 75 W HA 0.494 5.152 4.660 -0.002 0.000 0.337 75 W C -0.309 176.284 176.519 0.124 0.000 1.067 75 W CA -0.372 57.047 57.345 0.123 0.000 1.229 75 W CB 2.359 31.887 29.460 0.114 0.000 1.355 75 W HN 0.263 nan 8.180 nan 0.000 0.555 76 T N 2.173 116.822 114.554 0.158 0.000 2.829 76 T HA 0.545 4.893 4.350 -0.003 0.000 0.280 76 T C -0.965 173.664 174.700 -0.118 0.000 0.999 76 T CA -0.623 61.472 62.100 -0.007 0.000 0.983 76 T CB 1.358 70.055 68.868 -0.286 0.000 0.968 76 T HN 0.076 nan 8.240 nan 0.000 0.446 77 V N 3.631 123.544 119.914 -0.002 0.000 2.384 77 V HA 0.500 4.618 4.120 -0.003 0.000 0.287 77 V C 0.199 176.253 176.094 -0.068 0.000 1.020 77 V CA -0.855 61.382 62.300 -0.106 0.000 0.850 77 V CB 1.389 33.084 31.823 -0.214 0.000 0.987 77 V HN 0.686 nan 8.190 nan 0.000 0.436 78 R N 4.718 125.158 120.500 -0.099 0.000 2.239 78 R HA 0.529 4.867 4.340 -0.003 0.000 0.332 78 R C -0.574 175.686 176.300 -0.066 0.000 0.988 78 R CA -0.461 55.602 56.100 -0.062 0.000 0.859 78 R CB 0.700 30.962 30.300 -0.063 0.000 1.148 78 R HN 0.740 nan 8.270 nan 0.000 0.482 79 K N 3.372 123.747 120.400 -0.041 0.000 2.422 79 K HA 0.159 4.477 4.320 -0.003 0.000 0.251 79 K C -0.842 175.744 176.600 -0.023 0.000 0.933 79 K CA -0.501 55.763 56.287 -0.039 0.000 0.798 79 K CB 1.228 33.704 32.500 -0.041 0.000 1.238 79 K HN 0.624 nan 8.250 nan 0.000 0.428 80 D N 2.613 123.000 120.400 -0.022 0.000 2.811 80 D HA -0.204 4.435 4.640 -0.003 0.000 0.231 80 D C 0.573 176.867 176.300 -0.010 0.000 1.157 80 D CA 1.702 55.694 54.000 -0.013 0.000 0.716 80 D CB -1.127 39.668 40.800 -0.009 0.000 1.077 80 D HN 1.086 nan 8.370 nan 0.000 0.428 81 G N -0.425 108.368 108.800 -0.013 0.000 2.159 81 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.256 81 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.256 81 G C 0.321 175.219 174.900 -0.004 0.000 0.977 81 G CA 0.679 45.775 45.100 -0.008 0.000 0.652 81 G HN 0.533 nan 8.290 nan 0.000 0.531 82 R N -0.071 120.427 120.500 -0.003 0.000 2.807 82 R HA 0.617 4.955 4.340 -0.003 0.000 0.276 82 R C -0.577 175.727 176.300 0.008 0.000 0.979 82 R CA -0.826 55.276 56.100 0.004 0.000 0.928 82 R CB 1.598 31.902 30.300 0.006 0.000 1.191 82 R HN 0.334 nan 8.270 nan 0.000 0.471 83 E N 1.676 121.886 120.200 0.017 0.000 2.221 83 E HA 0.396 4.745 4.350 -0.003 0.000 0.268 83 E C -0.990 175.637 176.600 0.044 0.000 0.933 83 E CA -0.858 55.559 56.400 0.027 0.000 0.809 83 E CB 2.399 32.119 29.700 0.033 0.000 1.190 83 E HN 0.208 nan 8.360 nan 0.000 0.406 84 K N 1.910 122.360 120.400 0.084 0.000 2.482 84 K HA 0.308 4.626 4.320 -0.003 0.000 0.251 84 K C -0.681 176.025 176.600 0.176 0.000 0.936 84 K CA -0.681 55.675 56.287 0.116 0.000 0.791 84 K CB 2.176 34.789 32.500 0.188 0.000 1.213 84 K HN 0.439 nan 8.250 nan 0.000 0.428 85 K N -0.692 119.706 120.400 -0.004 0.000 2.208 85 K HA 0.765 5.084 4.320 -0.003 0.000 0.240 85 K C 0.526 176.847 176.600 -0.466 0.000 1.088 85 K CA -0.541 55.705 56.287 -0.069 0.000 0.902 85 K CB 1.196 33.687 32.500 -0.014 0.000 1.355 85 K HN 0.534 nan 8.250 nan 0.000 0.526 86 G N -0.777 107.776 108.800 -0.413 0.000 2.195 86 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.224 86 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.224 86 G C -0.559 173.809 174.900 -0.886 0.000 0.990 86 G CA -0.217 44.525 45.100 -0.598 0.000 0.639 86 G HN 0.328 nan 8.290 nan 0.000 0.514 87 F N 1.904 121.687 119.950 -0.279 0.000 2.438 87 F HA 0.560 5.086 4.527 -0.003 0.000 0.356 87 F C 1.405 177.096 175.800 -0.182 0.000 1.099 87 F CA -0.427 57.447 58.000 -0.211 0.000 1.185 87 F CB 0.751 39.728 39.000 -0.038 0.000 1.115 87 F HN 0.040 nan 8.300 nan 0.000 0.526 88 H N 0.525 119.755 119.070 0.268 0.000 2.549 88 H HA 0.236 4.791 4.556 -0.002 0.000 0.279 88 H C 0.157 175.659 175.328 0.290 0.000 1.018 88 H CA 0.244 56.434 56.048 0.237 0.000 1.175 88 H CB 0.317 30.152 29.762 0.123 0.000 1.485 88 H HN 0.526 nan 8.280 nan 0.000 0.543 89 S N -0.616 115.303 115.700 0.365 0.000 2.588 89 S HA 0.154 4.623 4.470 -0.003 0.000 0.269 89 S C 0.492 174.993 174.600 -0.166 0.000 1.157 89 S CA -0.859 57.481 58.200 0.233 0.000 0.824 89 S CB 1.585 64.869 63.200 0.140 0.000 1.126 89 S HN -0.001 nan 8.310 nan 0.000 0.464 90 L N 1.261 122.269 121.223 -0.359 0.000 2.083 90 L HA 0.051 4.389 4.340 -0.003 0.000 0.209 90 L C 2.392 178.986 176.870 -0.461 0.000 1.083 90 L CA 2.133 56.481 54.840 -0.820 0.000 0.752 90 L CB -1.324 40.443 42.059 -0.487 0.000 0.899 90 L HN 0.841 nan 8.230 nan 0.000 0.433 91 Q N 0.010 119.700 119.800 -0.182 0.000 2.084 91 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 91 Q C 2.175 178.104 176.000 -0.119 0.000 0.978 91 Q CA 2.069 57.836 55.803 -0.060 0.000 0.844 91 Q CB -0.341 28.415 28.738 0.028 0.000 0.898 91 Q HN 0.608 nan 8.270 nan 0.000 0.426 92 E N 0.426 120.572 120.200 -0.091 0.000 2.077 92 E HA -0.031 4.318 4.350 -0.003 0.000 0.193 92 E C 0.642 177.109 176.600 -0.222 0.000 0.989 92 E CA 0.509 56.891 56.400 -0.030 0.000 0.800 92 E CB -0.140 29.648 29.700 0.146 0.000 0.746 92 E HN 0.347 nan 8.360 nan 0.000 0.452 96 E N 1.536 121.578 120.200 -0.264 0.000 2.107 96 E HA -0.002 4.346 4.350 -0.003 0.000 0.191 96 E C 1.934 178.419 176.600 -0.192 0.000 0.982 96 E CA 1.381 57.635 56.400 -0.243 0.000 0.809 96 E CB 0.080 29.424 29.700 -0.595 0.000 0.756 96 E HN 0.037 nan 8.360 nan 0.000 0.459 97 V N 0.832 120.591 119.914 -0.258 0.000 2.307 97 V HA -0.200 3.919 4.120 -0.003 0.000 0.245 97 V C 2.215 178.238 176.094 -0.120 0.000 1.045 97 V CA 1.383 63.562 62.300 -0.202 0.000 1.024 97 V CB -0.379 31.284 31.823 -0.265 0.000 0.651 97 V HN 0.294 nan 8.190 nan 0.000 0.449 98 I N -0.234 120.286 120.570 -0.084 0.000 2.188 98 I HA -0.071 4.098 4.170 -0.003 0.000 0.237 98 I C 1.460 177.574 176.117 -0.005 0.000 1.073 98 I CA 1.246 62.535 61.300 -0.018 0.000 1.359 98 I CB -1.466 36.578 38.000 0.074 0.000 1.083 98 I HN 0.340 nan 8.210 nan 0.000 0.412 99 H N 1.041 120.077 119.070 -0.057 0.000 3.775 99 H HA 0.359 4.915 4.556 -0.001 0.000 0.200 99 H C 0.305 175.612 175.328 -0.034 0.000 1.655 99 H CA 0.116 56.146 56.048 -0.031 0.000 1.359 99 H CB -0.298 29.453 29.762 -0.017 0.000 1.643 99 H HN 0.138 nan 8.280 nan 0.000 0.706 100 S N 0.000 115.714 115.700 0.023 0.000 2.498 100 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 100 S CA 0.000 58.204 58.200 0.007 0.000 1.107 100 S CB 0.000 63.202 63.200 0.004 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517