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 1nlq_1_B DATA FIRST_RESID 4 DATA SEQUENCE ESFYGVTLTA ESDSVTWDVX XXXXRGQKLV IKQILLGAEA KENEFNVVEV DATA SEQUENCE NTPKDSVQIP IAVLKAGETR AVNPDVEFYE SKVTFKLIKG SGPVYIHGHN DATA SEQUENCE IK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.677 176.600 0.128 0.000 1.382 4 E CA 0.000 56.461 56.400 0.102 0.000 0.976 4 E CB 0.000 29.759 29.700 0.099 0.000 0.812 5 S N 0.238 116.045 115.700 0.178 0.000 2.541 5 S HA 0.621 5.091 4.470 0.000 0.000 0.280 5 S C -0.709 174.063 174.600 0.287 0.000 1.112 5 S CA -0.852 57.476 58.200 0.214 0.000 0.925 5 S CB 1.825 65.150 63.200 0.208 0.000 1.067 5 S HN 0.157 nan 8.310 nan 0.000 0.479 6 F N 2.983 123.023 119.950 0.149 0.000 2.471 6 F HA 0.521 5.048 4.527 -0.000 0.000 0.353 6 F C -0.651 175.284 175.800 0.225 0.000 1.113 6 F CA -0.560 57.543 58.000 0.172 0.000 1.262 6 F CB 0.437 39.496 39.000 0.097 0.000 1.146 6 F HN 0.744 nan 8.300 nan 0.000 0.578 7 Y N 4.391 124.223 120.300 -0.780 0.000 2.328 7 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 7 Y C -0.366 174.986 175.900 -0.914 0.000 0.966 7 Y CA -1.111 56.633 58.100 -0.593 0.000 1.136 7 Y CB 1.443 39.678 38.460 -0.376 0.000 1.170 7 Y HN 0.744 nan 8.280 nan 0.000 0.470 8 G N 5.569 113.837 108.800 -0.887 0.000 2.704 8 G HA2 0.527 4.487 3.960 0.000 0.000 0.279 8 G HA3 0.527 4.487 3.960 0.000 0.000 0.279 8 G C -1.957 172.683 174.900 -0.434 0.000 1.510 8 G CA -0.502 44.295 45.100 -0.504 0.000 1.144 8 G HN 0.928 nan 8.290 nan 0.000 0.564 9 V N -0.416 119.220 119.914 -0.464 0.000 2.914 9 V HA 0.936 5.056 4.120 0.000 0.000 0.314 9 V C -0.291 175.738 176.094 -0.108 0.000 1.084 9 V CA -0.916 61.213 62.300 -0.285 0.000 0.963 9 V CB 1.838 33.458 31.823 -0.339 0.000 1.025 9 V HN 0.510 nan 8.190 nan 0.000 0.432 10 T N 4.777 119.326 114.554 -0.009 0.000 2.807 10 T HA 0.726 5.076 4.350 0.000 0.000 0.279 10 T C -0.499 174.197 174.700 -0.008 0.000 0.993 10 T CA -0.303 61.833 62.100 0.061 0.000 0.970 10 T CB 1.197 70.170 68.868 0.174 0.000 0.950 10 T HN 0.670 nan 8.240 nan 0.000 0.441 11 L N 3.346 124.533 121.223 -0.060 0.000 2.346 11 L HA 0.782 5.122 4.340 0.000 0.000 0.276 11 L C 0.518 177.348 176.870 -0.066 0.000 1.006 11 L CA -0.726 54.086 54.840 -0.046 0.000 0.817 11 L CB 2.051 44.084 42.059 -0.043 0.000 1.272 11 L HN 0.824 nan 8.230 nan 0.000 0.421 12 T N -1.715 112.819 114.554 -0.034 0.000 2.787 12 T HA 0.530 4.880 4.350 0.000 0.000 0.297 12 T C 0.655 175.345 174.700 -0.016 0.000 1.221 12 T CA -0.052 62.028 62.100 -0.034 0.000 1.006 12 T CB 1.633 70.489 68.868 -0.019 0.000 1.328 12 T HN 0.469 nan 8.240 nan 0.000 0.509 13 A N 0.371 123.183 122.820 -0.013 0.000 1.933 13 A HA -0.026 4.294 4.320 0.000 0.000 0.218 13 A C 1.926 179.510 177.584 0.000 0.000 1.175 13 A CA 2.023 54.057 52.037 -0.005 0.000 0.628 13 A CB -1.149 17.849 19.000 -0.004 0.000 0.814 13 A HN 0.907 nan 8.150 nan 0.000 0.444 14 E N 0.462 120.662 120.200 0.001 0.000 2.106 14 E HA -0.012 4.338 4.350 0.000 0.000 0.192 14 E C 0.368 176.973 176.600 0.007 0.000 0.984 14 E CA 1.223 57.626 56.400 0.005 0.000 0.806 14 E CB -0.099 29.605 29.700 0.006 0.000 0.750 14 E HN 0.383 nan 8.360 nan 0.000 0.458 15 S N 1.517 117.222 115.700 0.008 0.000 2.252 15 S HA 0.078 4.548 4.470 0.000 0.000 0.187 15 S C -0.529 174.078 174.600 0.012 0.000 1.587 15 S CA -0.640 57.567 58.200 0.013 0.000 1.215 15 S CB 0.513 63.722 63.200 0.016 0.000 1.085 15 S HN 0.276 nan 8.310 nan 0.000 0.466 16 D N 0.695 121.103 120.400 0.013 0.000 2.325 16 D HA 0.098 4.738 4.640 0.000 0.000 0.225 16 D C 0.214 176.532 176.300 0.030 0.000 1.096 16 D CA -0.048 53.962 54.000 0.015 0.000 0.844 16 D CB 0.322 41.129 40.800 0.011 0.000 0.925 16 D HN 0.315 nan 8.370 nan 0.000 0.513 17 S N -0.702 115.022 115.700 0.039 0.000 2.533 17 S HA 0.542 5.012 4.470 0.000 0.000 0.271 17 S C -1.862 172.785 174.600 0.078 0.000 1.143 17 S CA -0.706 57.529 58.200 0.058 0.000 0.891 17 S CB 1.856 65.076 63.200 0.034 0.000 1.105 17 S HN 0.056 nan 8.310 nan 0.000 0.468 18 V N 3.639 123.631 119.914 0.129 0.000 2.888 18 V HA 0.826 4.946 4.120 0.000 0.000 0.309 18 V C -0.971 175.239 176.094 0.192 0.000 1.114 18 V CA -0.032 62.368 62.300 0.166 0.000 0.940 18 V CB 2.301 34.246 31.823 0.205 0.000 1.021 18 V HN 0.991 nan 8.190 nan 0.000 0.426 19 T N 5.756 120.407 114.554 0.162 0.000 2.841 19 T HA 0.454 4.804 4.350 0.000 0.000 0.283 19 T C -1.611 173.222 174.700 0.221 0.000 1.000 19 T CA -0.130 62.040 62.100 0.118 0.000 0.977 19 T CB 1.399 70.281 68.868 0.024 0.000 0.979 19 T HN 0.764 nan 8.240 nan 0.000 0.446 20 W N 3.120 124.413 121.300 -0.012 0.000 2.417 20 W HA 0.564 5.224 4.660 -0.000 0.000 0.315 20 W C -1.402 175.081 176.519 -0.060 0.000 1.045 20 W CA -0.909 56.434 57.345 -0.003 0.000 1.221 20 W CB 0.770 30.180 29.460 -0.083 0.000 1.309 20 W HN 0.535 nan 8.180 nan 0.000 0.453 21 D N 6.191 126.180 120.400 -0.685 0.000 2.441 21 D HA 0.445 5.085 4.640 0.000 0.000 0.287 21 D C 0.241 176.006 176.300 -0.891 0.000 1.198 21 D CA 0.127 53.698 54.000 -0.715 0.000 0.894 21 D CB 0.658 41.255 40.800 -0.339 0.000 1.070 21 D HN 0.352 nan 8.370 nan 0.000 0.499 29 G N 0.546 109.323 108.800 -0.039 0.000 2.212 29 G HA2 -0.277 3.683 3.960 0.000 0.000 0.266 29 G HA3 -0.277 3.683 3.960 0.000 0.000 0.266 29 G C 0.263 175.284 174.900 0.201 0.000 0.978 29 G CA 0.496 45.677 45.100 0.136 0.000 0.632 29 G HN 0.716 nan 8.290 nan 0.000 0.537 30 Q N 0.529 120.382 119.800 0.089 0.000 2.300 30 Q HA 0.322 4.662 4.340 0.000 0.000 0.280 30 Q C 0.331 176.562 176.000 0.383 0.000 1.033 30 Q CA 0.726 56.666 55.803 0.228 0.000 0.903 30 Q CB 1.248 30.089 28.738 0.170 0.000 1.195 30 Q HN 0.643 nan 8.270 nan 0.000 0.386 31 K N 2.569 123.222 120.400 0.422 0.000 2.375 31 K HA 0.466 4.786 4.320 0.000 0.000 0.249 31 K C -1.592 174.991 176.600 -0.029 0.000 0.942 31 K CA -0.867 55.623 56.287 0.339 0.000 0.806 31 K CB 1.314 33.998 32.500 0.306 0.000 1.227 31 K HN 0.380 nan 8.250 nan 0.000 0.430 32 L N 4.321 125.324 121.223 -0.366 0.000 2.319 32 L HA 0.393 4.734 4.340 0.000 0.000 0.281 32 L C -1.576 175.080 176.870 -0.358 0.000 1.005 32 L CA -0.526 53.851 54.840 -0.772 0.000 0.828 32 L CB 1.650 42.745 42.059 -1.606 0.000 1.227 32 L HN 0.363 nan 8.230 nan 0.000 0.415 33 V N 6.336 125.997 119.914 -0.422 0.000 2.394 33 V HA 0.458 4.578 4.120 0.000 0.000 0.282 33 V C -0.031 175.862 176.094 -0.336 0.000 1.031 33 V CA -0.582 61.490 62.300 -0.381 0.000 0.881 33 V CB 1.538 33.023 31.823 -0.564 0.000 0.982 33 V HN 0.480 nan 8.190 nan 0.000 0.451 34 I N 5.809 126.291 120.570 -0.147 0.000 2.307 34 I HA 0.420 4.590 4.170 0.000 0.000 0.289 34 I C 0.914 176.999 176.117 -0.052 0.000 1.021 34 I CA -0.261 60.995 61.300 -0.073 0.000 1.224 34 I CB 1.497 39.533 38.000 0.059 0.000 1.376 34 I HN 0.622 nan 8.210 nan 0.000 0.470 35 K N 3.908 124.292 120.400 -0.027 0.000 2.202 35 K HA 0.144 4.464 4.320 0.000 0.000 0.201 35 K C 0.550 177.190 176.600 0.067 0.000 1.051 35 K CA 0.630 56.937 56.287 0.033 0.000 0.977 35 K CB 0.711 33.265 32.500 0.090 0.000 0.792 35 K HN 0.609 nan 8.250 nan 0.000 0.469 36 Q N 0.027 119.882 119.800 0.093 0.000 2.340 36 Q HA 0.425 4.765 4.340 0.000 0.000 0.276 36 Q C -1.729 174.291 176.000 0.034 0.000 1.048 36 Q CA -0.380 55.491 55.803 0.114 0.000 0.832 36 Q CB 1.970 30.847 28.738 0.231 0.000 1.373 36 Q HN 0.006 nan 8.270 nan 0.000 0.409 37 I N 4.062 124.637 120.570 0.008 0.000 2.439 37 I HA 0.380 4.550 4.170 0.000 0.000 0.285 37 I C -1.211 174.905 176.117 -0.002 0.000 1.021 37 I CA -0.865 60.396 61.300 -0.065 0.000 1.091 37 I CB 1.774 39.732 38.000 -0.070 0.000 1.242 37 I HN 0.507 nan 8.210 nan 0.000 0.439 38 L N 7.388 128.613 121.223 0.004 0.000 2.365 38 L HA 0.591 4.931 4.340 0.000 0.000 0.273 38 L C -1.262 175.609 176.870 0.002 0.000 1.000 38 L CA -0.601 54.295 54.840 0.093 0.000 0.819 38 L CB 1.826 44.056 42.059 0.286 0.000 1.284 38 L HN 0.474 nan 8.230 nan 0.000 0.418 39 L N 4.287 125.508 121.223 -0.004 0.000 2.290 39 L HA 0.669 5.009 4.340 0.000 0.000 0.284 39 L C 0.657 177.499 176.870 -0.046 0.000 1.078 39 L CA 0.347 55.136 54.840 -0.085 0.000 0.815 39 L CB 0.982 43.014 42.059 -0.044 0.000 1.162 39 L HN 0.773 nan 8.230 nan 0.000 0.435 40 G N 3.249 111.934 108.800 -0.191 0.000 2.544 40 G HA2 0.350 4.310 3.960 0.000 0.000 0.242 40 G HA3 0.350 4.310 3.960 0.000 0.000 0.242 40 G C 0.850 175.776 174.900 0.044 0.000 1.247 40 G CA 0.026 45.125 45.100 -0.002 0.000 0.840 40 G HN 1.119 nan 8.290 nan 0.000 0.578 41 A N 0.835 123.717 122.820 0.102 0.000 2.019 41 A HA -0.036 4.284 4.320 0.000 0.000 0.219 41 A C 2.002 179.603 177.584 0.029 0.000 1.164 41 A CA 1.574 53.645 52.037 0.058 0.000 0.644 41 A CB -0.132 18.906 19.000 0.063 0.000 0.805 41 A HN 0.604 nan 8.150 nan 0.000 0.449 42 E N 0.399 120.618 120.200 0.031 0.000 2.482 42 E HA 0.175 4.525 4.350 0.000 0.000 0.196 42 E C 0.901 177.495 176.600 -0.009 0.000 1.047 42 E CA 0.541 56.949 56.400 0.012 0.000 0.869 42 E CB -0.651 29.061 29.700 0.020 0.000 0.836 42 E HN 0.566 nan 8.360 nan 0.000 0.520 43 A N 1.996 124.801 122.820 -0.023 0.000 2.540 43 A HA -0.011 4.309 4.320 0.000 0.000 0.239 43 A C 0.286 177.850 177.584 -0.034 0.000 1.061 43 A CA 0.032 52.045 52.037 -0.040 0.000 0.758 43 A CB 0.020 18.986 19.000 -0.057 0.000 0.991 43 A HN -0.018 nan 8.150 nan 0.000 0.502 44 K N 1.615 121.994 120.400 -0.035 0.000 2.451 44 K HA 0.059 4.379 4.320 0.000 0.000 0.280 44 K C 0.257 176.826 176.600 -0.052 0.000 1.020 44 K CA 0.082 56.348 56.287 -0.036 0.000 1.008 44 K CB 0.399 32.881 32.500 -0.030 0.000 0.917 44 K HN 0.779 nan 8.250 nan 0.000 0.478 45 E N 2.346 122.517 120.200 -0.049 0.000 2.442 45 E HA -0.130 4.220 4.350 0.000 0.000 0.262 45 E C -0.361 176.185 176.600 -0.089 0.000 1.004 45 E CA 0.933 57.294 56.400 -0.064 0.000 0.928 45 E CB 0.068 29.739 29.700 -0.048 0.000 0.937 45 E HN 0.634 nan 8.360 nan 0.000 0.446 46 N N 0.939 119.559 118.700 -0.134 0.000 2.815 46 N HA -0.285 4.455 4.740 0.000 0.000 0.247 46 N C -0.883 174.487 175.510 -0.232 0.000 1.030 46 N CA 0.940 53.873 53.050 -0.195 0.000 0.881 46 N CB -0.564 37.847 38.487 -0.127 0.000 1.134 46 N HN 0.598 nan 8.380 nan 0.000 0.582 47 E N 0.610 120.705 120.200 -0.176 0.000 2.167 47 E HA 0.204 4.554 4.350 0.000 0.000 0.284 47 E C -0.667 175.859 176.600 -0.123 0.000 1.016 47 E CA -0.529 55.805 56.400 -0.111 0.000 0.817 47 E CB 0.485 30.157 29.700 -0.047 0.000 1.080 47 E HN 0.071 nan 8.360 nan 0.000 0.397 48 F N 3.660 123.603 119.950 -0.011 0.000 2.495 48 F HA 0.130 4.657 4.527 0.000 0.000 0.365 48 F C 0.950 176.741 175.800 -0.017 0.000 1.090 48 F CA 0.050 58.043 58.000 -0.011 0.000 1.235 48 F CB 0.643 39.639 39.000 -0.007 0.000 1.119 48 F HN 0.366 nan 8.300 nan 0.000 0.562 49 N N 3.357 122.173 118.700 0.194 0.000 2.483 49 N HA 0.355 5.095 4.740 0.000 0.000 0.267 49 N C -1.497 174.067 175.510 0.090 0.000 0.998 49 N CA -0.299 52.805 53.050 0.090 0.000 0.918 49 N CB 2.239 40.737 38.487 0.019 0.000 1.215 49 N HN 0.188 nan 8.380 nan 0.000 0.500 50 V N 2.649 122.601 119.914 0.063 0.000 2.448 50 V HA 0.399 4.519 4.120 0.000 0.000 0.295 50 V C 0.154 176.267 176.094 0.031 0.000 1.025 50 V CA -0.761 61.564 62.300 0.041 0.000 0.859 50 V CB 2.014 33.847 31.823 0.017 0.000 0.988 50 V HN 0.250 nan 8.190 nan 0.000 0.431 51 V N 4.328 124.265 119.914 0.037 0.000 2.398 51 V HA 0.429 4.549 4.120 0.000 0.000 0.286 51 V C 0.043 176.185 176.094 0.081 0.000 1.026 51 V CA -0.489 61.845 62.300 0.056 0.000 0.868 51 V CB 1.617 33.468 31.823 0.047 0.000 0.982 51 V HN 0.971 nan 8.190 nan 0.000 0.443 52 E N 3.764 124.015 120.200 0.085 0.000 2.179 52 E HA 0.576 4.926 4.350 0.000 0.000 0.275 52 E C -1.498 175.152 176.600 0.083 0.000 0.945 52 E CA -0.486 55.955 56.400 0.069 0.000 0.792 52 E CB 2.300 32.019 29.700 0.030 0.000 1.125 52 E HN 0.479 nan 8.360 nan 0.000 0.397 53 V N 4.305 124.257 119.914 0.062 0.000 2.532 53 V HA 0.456 4.576 4.120 0.000 0.000 0.295 53 V C -1.328 174.683 176.094 -0.138 0.000 1.041 53 V CA -0.421 61.837 62.300 -0.068 0.000 0.926 53 V CB 1.468 33.297 31.823 0.011 0.000 0.992 53 V HN 0.776 nan 8.190 nan 0.000 0.457 54 N N 2.955 121.490 118.700 -0.275 0.000 2.310 54 N HA 0.682 5.422 4.740 0.000 0.000 0.292 54 N C -1.196 174.162 175.510 -0.253 0.000 1.049 54 N CA -0.493 52.441 53.050 -0.193 0.000 0.849 54 N CB 2.259 40.660 38.487 -0.143 0.000 1.532 54 N HN 0.691 nan 8.380 nan 0.000 0.479 55 T N 0.573 115.037 114.554 -0.150 0.000 3.041 55 T HA 0.407 4.757 4.350 0.000 0.000 0.321 55 T C -2.333 172.335 174.700 -0.053 0.000 1.184 55 T CA -1.625 60.401 62.100 -0.124 0.000 1.050 55 T CB 1.397 70.204 68.868 -0.101 0.000 1.159 55 T HN 0.110 nan 8.240 nan 0.000 0.469 56 P HA -0.000 nan 4.420 nan 0.000 0.218 56 P C -0.070 177.226 177.300 -0.007 0.000 1.149 56 P CA 0.714 63.795 63.100 -0.031 0.000 0.817 56 P CB 0.143 31.819 31.700 -0.041 0.000 0.785 57 K N 0.961 121.367 120.400 0.011 0.000 2.436 57 K HA -0.080 4.240 4.320 0.000 0.000 0.282 57 K C 0.397 177.024 176.600 0.046 0.000 1.044 57 K CA 0.285 56.594 56.287 0.038 0.000 1.028 57 K CB -0.495 32.050 32.500 0.074 0.000 0.919 57 K HN -0.044 nan 8.250 nan 0.000 0.474 58 D N 2.983 123.404 120.400 0.035 0.000 2.983 58 D HA -0.217 4.423 4.640 0.000 0.000 0.225 58 D C -0.845 175.469 176.300 0.024 0.000 1.174 58 D CA 1.573 55.592 54.000 0.032 0.000 0.831 58 D CB -1.365 39.462 40.800 0.045 0.000 1.104 58 D HN 0.946 nan 8.370 nan 0.000 0.421 59 S N -2.491 113.217 115.700 0.014 0.000 3.356 59 S HA -0.231 4.239 4.470 0.000 0.000 0.376 59 S C 0.080 174.686 174.600 0.010 0.000 0.924 59 S CA 0.566 58.768 58.200 0.004 0.000 1.316 59 S CB -1.962 61.239 63.200 0.001 0.000 0.922 59 S HN 0.467 nan 8.310 nan 0.000 0.553 60 V N 2.660 122.582 119.914 0.014 0.000 2.509 60 V HA 0.678 4.798 4.120 0.000 0.000 0.284 60 V C 0.454 176.547 176.094 -0.001 0.000 1.047 60 V CA -0.052 62.263 62.300 0.025 0.000 0.952 60 V CB 1.615 33.480 31.823 0.070 0.000 0.988 60 V HN 0.830 nan 8.190 nan 0.000 0.469 61 Q N 4.845 124.650 119.800 0.009 0.000 2.605 61 Q HA 0.614 4.954 4.340 0.000 0.000 0.228 61 Q C -1.831 174.177 176.000 0.013 0.000 0.805 61 Q CA -0.236 55.566 55.803 -0.002 0.000 0.894 61 Q CB 1.905 30.637 28.738 -0.010 0.000 1.469 61 Q HN 0.829 nan 8.270 nan 0.000 0.445 62 I N 3.487 124.072 120.570 0.025 0.000 2.828 62 I HA 0.502 4.672 4.170 0.000 0.000 0.295 62 I C -2.762 173.383 176.117 0.046 0.000 1.459 62 I CA -2.275 59.044 61.300 0.033 0.000 1.015 62 I CB 2.747 40.773 38.000 0.043 0.000 1.345 62 I HN 0.419 nan 8.210 nan 0.000 0.449 63 P HA 0.270 nan 4.420 nan 0.000 0.271 63 P C 0.218 177.556 177.300 0.063 0.000 1.216 63 P CA 0.011 63.137 63.100 0.042 0.000 0.771 63 P CB 0.430 32.139 31.700 0.015 0.000 0.864 64 I N -0.313 120.309 120.570 0.086 0.000 4.154 64 I HA 0.645 4.815 4.170 0.000 0.000 0.334 64 I C 0.137 176.297 176.117 0.071 0.000 1.371 64 I CA -0.256 61.103 61.300 0.099 0.000 1.110 64 I CB 0.593 38.694 38.000 0.168 0.000 1.085 64 I HN 0.120 nan 8.210 nan 0.000 0.398 65 A N 0.988 123.842 122.820 0.056 0.000 2.488 65 A HA 0.754 5.074 4.320 0.000 0.000 0.295 65 A C -1.269 176.342 177.584 0.044 0.000 1.045 65 A CA -0.401 51.661 52.037 0.042 0.000 0.703 65 A CB 1.886 20.901 19.000 0.025 0.000 1.271 65 A HN -0.018 nan 8.150 nan 0.000 0.400 66 V N 3.704 123.652 119.914 0.057 0.000 2.409 66 V HA 0.535 4.655 4.120 0.000 0.000 0.290 66 V C -0.498 175.676 176.094 0.134 0.000 1.017 66 V CA -0.153 62.202 62.300 0.092 0.000 0.841 66 V CB 1.057 32.916 31.823 0.060 0.000 1.003 66 V HN 0.785 nan 8.190 nan 0.000 0.426 67 L N 4.004 125.315 121.223 0.147 0.000 2.323 67 L HA 0.790 5.130 4.340 0.000 0.000 0.265 67 L C -0.533 176.384 176.870 0.078 0.000 1.012 67 L CA -0.822 54.075 54.840 0.095 0.000 0.820 67 L CB 2.458 44.537 42.059 0.032 0.000 1.334 67 L HN 0.541 nan 8.230 nan 0.000 0.427 68 K N 1.364 121.750 120.400 -0.022 0.000 2.587 68 K HA 0.536 4.856 4.320 0.000 0.000 0.256 68 K C -1.164 175.361 176.600 -0.126 0.000 0.974 68 K CA -0.498 55.693 56.287 -0.160 0.000 0.855 68 K CB 1.766 33.996 32.500 -0.450 0.000 1.292 68 K HN 0.706 nan 8.250 nan 0.000 0.444 69 A N 2.332 125.086 122.820 -0.109 0.000 2.561 69 A HA 0.419 4.739 4.320 0.000 0.000 0.251 69 A C 1.244 178.776 177.584 -0.087 0.000 1.062 69 A CA 1.540 53.532 52.037 -0.076 0.000 0.761 69 A CB -0.690 18.271 19.000 -0.064 0.000 0.986 69 A HN 1.338 nan 8.150 nan 0.000 0.510 70 G N 1.227 109.992 108.800 -0.059 0.000 2.218 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 70 G C 0.690 175.560 174.900 -0.049 0.000 0.994 70 G CA 0.774 45.841 45.100 -0.054 0.000 0.637 70 G HN 0.883 nan 8.290 nan 0.000 0.505 71 E N -0.770 119.397 120.200 -0.055 0.000 2.905 71 E HA 0.202 4.552 4.350 0.000 0.000 0.197 71 E C -0.210 176.387 176.600 -0.005 0.000 1.016 71 E CA 0.944 57.325 56.400 -0.031 0.000 1.307 71 E CB 0.785 30.458 29.700 -0.046 0.000 1.255 71 E HN 0.280 nan 8.360 nan 0.000 0.527 72 T N 1.297 115.849 114.554 -0.004 0.000 2.906 72 T HA 0.276 4.626 4.350 0.000 0.000 0.302 72 T C -0.012 174.697 174.700 0.014 0.000 1.002 72 T CA -0.579 61.532 62.100 0.020 0.000 0.988 72 T CB 1.982 70.879 68.868 0.049 0.000 0.972 72 T HN -0.015 nan 8.240 nan 0.000 0.447 73 R N 2.424 122.935 120.500 0.018 0.000 2.173 73 R HA 0.580 4.920 4.340 0.000 0.000 0.208 73 R C 0.314 176.636 176.300 0.036 0.000 1.035 73 R CA 0.723 56.837 56.100 0.023 0.000 1.004 73 R CB 0.165 30.482 30.300 0.028 0.000 0.917 73 R HN 0.759 nan 8.270 nan 0.000 0.462 74 A N -0.915 121.930 122.820 0.041 0.000 2.601 74 A HA 0.589 4.909 4.320 0.000 0.000 0.291 74 A C -1.434 176.177 177.584 0.045 0.000 1.075 74 A CA -0.242 51.825 52.037 0.050 0.000 0.671 74 A CB 1.181 20.224 19.000 0.072 0.000 1.277 74 A HN 0.224 nan 8.150 nan 0.000 0.417 75 V N -1.242 118.698 119.914 0.044 0.000 3.040 75 V HA 0.770 4.890 4.120 0.000 0.000 0.312 75 V C -1.036 175.084 176.094 0.044 0.000 1.115 75 V CA -1.032 61.292 62.300 0.040 0.000 0.998 75 V CB 2.349 34.194 31.823 0.036 0.000 1.042 75 V HN 0.740 nan 8.190 nan 0.000 0.433 76 N N 2.371 121.095 118.700 0.040 0.000 2.804 76 N HA 0.371 5.111 4.740 0.000 0.000 0.251 76 N C -2.267 173.260 175.510 0.029 0.000 1.250 76 N CA -0.813 52.261 53.050 0.040 0.000 0.820 76 N CB 1.840 40.352 38.487 0.041 0.000 1.156 76 N HN 0.578 nan 8.380 nan 0.000 0.512 77 P HA -0.091 nan 4.420 nan 0.000 0.217 77 P C 0.100 177.400 177.300 0.001 0.000 1.150 77 P CA 0.916 64.029 63.100 0.023 0.000 0.832 77 P CB 0.254 31.980 31.700 0.044 0.000 0.787 78 D N -1.111 119.286 120.400 -0.006 0.000 2.686 78 D HA -0.115 4.525 4.640 0.000 0.000 0.235 78 D C -0.413 175.847 176.300 -0.067 0.000 1.160 78 D CA 0.467 54.451 54.000 -0.027 0.000 0.645 78 D CB -1.198 39.595 40.800 -0.010 0.000 1.039 78 D HN 0.090 nan 8.370 nan 0.000 0.423 79 V N -1.824 118.032 119.914 -0.097 0.000 2.994 79 V HA 0.932 5.052 4.120 0.000 0.000 0.318 79 V C 0.104 175.996 176.094 -0.336 0.000 1.085 79 V CA -0.362 61.813 62.300 -0.208 0.000 0.998 79 V CB 2.122 33.818 31.823 -0.211 0.000 1.063 79 V HN 0.324 nan 8.190 nan 0.000 0.447 80 E N 1.141 121.019 120.200 -0.537 0.000 2.367 80 E HA 0.673 5.023 4.350 0.000 0.000 0.273 80 E C -2.060 174.053 176.600 -0.811 0.000 0.903 80 E CA -0.834 55.255 56.400 -0.518 0.000 0.764 80 E CB 2.461 32.018 29.700 -0.238 0.000 1.252 80 E HN 0.536 nan 8.360 nan 0.000 0.446 81 F N 1.468 121.402 119.950 -0.027 0.000 2.493 81 F HA 0.380 4.907 4.527 0.000 0.000 0.329 81 F C -0.969 174.942 175.800 0.185 0.000 1.126 81 F CA -1.029 57.007 58.000 0.060 0.000 0.937 81 F CB 1.512 40.529 39.000 0.028 0.000 1.146 81 F HN 0.467 nan 8.300 nan 0.000 0.442 82 Y N 3.263 123.678 120.300 0.191 0.000 2.360 82 Y HA 0.309 4.859 4.550 0.000 0.000 0.337 82 Y C 0.190 176.202 175.900 0.186 0.000 1.039 82 Y CA -1.713 56.490 58.100 0.172 0.000 1.109 82 Y CB 1.057 39.566 38.460 0.082 0.000 1.201 82 Y HN 0.791 nan 8.280 nan 0.000 0.458 83 E N 2.654 122.547 120.200 -0.512 0.000 2.173 83 E HA -0.178 4.172 4.350 0.000 0.000 0.160 83 E C -1.179 175.322 176.600 -0.164 0.000 1.581 83 E CA 0.843 56.975 56.400 -0.447 0.000 0.618 83 E CB -1.813 27.455 29.700 -0.721 0.000 1.049 83 E HN 0.668 nan 8.360 nan 0.000 0.311 84 S N 0.214 115.881 115.700 -0.055 0.000 2.678 84 S HA 0.367 4.837 4.470 0.000 0.000 0.290 84 S C -0.570 174.010 174.600 -0.033 0.000 1.047 84 S CA -0.962 57.219 58.200 -0.031 0.000 0.851 84 S CB 0.950 64.183 63.200 0.056 0.000 1.058 84 S HN 0.596 nan 8.310 nan 0.000 0.451 85 K N 0.809 121.140 120.400 -0.115 0.000 2.237 85 K HA 0.706 5.026 4.320 0.000 0.000 0.270 85 K C -0.779 175.771 176.600 -0.084 0.000 1.015 85 K CA -0.759 55.445 56.287 -0.138 0.000 0.949 85 K CB 0.835 33.238 32.500 -0.162 0.000 0.976 85 K HN 0.449 nan 8.250 nan 0.000 0.472 86 V N 2.011 121.877 119.914 -0.079 0.000 2.638 86 V HA 0.316 4.436 4.120 0.000 0.000 0.306 86 V C -0.839 174.974 176.094 -0.468 0.000 1.052 86 V CA -0.833 61.237 62.300 -0.384 0.000 0.885 86 V CB 2.223 33.648 31.823 -0.662 0.000 0.999 86 V HN 0.966 nan 8.190 nan 0.000 0.424 87 T N 4.783 119.001 114.554 -0.561 0.000 2.812 87 T HA 0.686 5.036 4.350 0.000 0.000 0.282 87 T C -0.840 173.540 174.700 -0.533 0.000 0.990 87 T CA -0.152 61.705 62.100 -0.405 0.000 0.960 87 T CB 0.806 69.561 68.868 -0.188 0.000 0.948 87 T HN 0.308 nan 8.240 nan 0.000 0.438 88 F N 2.401 122.332 119.950 -0.032 0.000 2.427 88 F HA 0.599 5.126 4.527 -0.000 0.000 0.346 88 F C 0.519 176.309 175.800 -0.016 0.000 1.120 88 F CA -0.946 57.036 58.000 -0.030 0.000 1.033 88 F CB 1.530 40.525 39.000 -0.009 0.000 1.126 88 F HN 0.228 nan 8.300 nan 0.000 0.462 89 K N 3.300 123.784 120.400 0.142 0.000 2.427 89 K HA 0.518 4.838 4.320 0.000 0.000 0.252 89 K C -1.568 175.069 176.600 0.061 0.000 0.931 89 K CA -1.025 55.308 56.287 0.077 0.000 0.793 89 K CB 1.765 34.285 32.500 0.032 0.000 1.211 89 K HN 0.612 nan 8.250 nan 0.000 0.426 90 L N 7.574 128.821 121.223 0.040 0.000 2.356 90 L HA 0.239 4.579 4.340 0.000 0.000 0.282 90 L C 0.631 177.512 176.870 0.018 0.000 1.132 90 L CA 0.235 55.088 54.840 0.021 0.000 0.923 90 L CB -0.042 42.018 42.059 0.002 0.000 1.278 90 L HN 0.758 nan 8.230 nan 0.000 0.436 91 I N 0.154 120.736 120.570 0.020 0.000 3.251 91 I HA 0.168 4.338 4.170 0.000 0.000 0.277 91 I C 0.560 176.685 176.117 0.013 0.000 1.268 91 I CA 0.210 61.518 61.300 0.013 0.000 1.449 91 I CB -0.202 37.804 38.000 0.009 0.000 1.083 91 I HN 0.500 nan 8.210 nan 0.000 0.464 92 K N 1.284 121.696 120.400 0.020 0.000 2.535 92 K HA 0.586 4.905 4.320 0.000 0.000 0.251 92 K C -0.423 176.200 176.600 0.039 0.000 0.942 92 K CA 0.012 56.317 56.287 0.031 0.000 0.798 92 K CB 1.791 34.313 32.500 0.037 0.000 1.267 92 K HN 0.370 nan 8.250 nan 0.000 0.434 93 G N 1.140 109.961 108.800 0.036 0.000 2.663 93 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 93 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 93 G C -0.130 174.771 174.900 0.003 0.000 1.288 93 G CA -0.263 44.852 45.100 0.025 0.000 0.836 93 G HN 0.452 nan 8.290 nan 0.000 0.584 94 S N 0.562 116.256 115.700 -0.009 0.000 2.539 94 S HA 0.501 4.971 4.470 0.000 0.000 0.221 94 S C 1.625 176.201 174.600 -0.040 0.000 0.987 94 S CA 1.382 59.571 58.200 -0.018 0.000 0.929 94 S CB -0.038 63.154 63.200 -0.013 0.000 0.832 94 S HN 2.532 nan 8.310 nan 0.000 0.492 95 G N 3.118 111.883 108.800 -0.058 0.000 2.569 95 G HA2 -0.233 3.727 3.960 0.000 0.000 0.259 95 G HA3 -0.233 3.727 3.960 0.000 0.000 0.259 95 G C -2.879 171.956 174.900 -0.109 0.000 1.263 95 G CA -0.516 44.519 45.100 -0.109 0.000 0.928 95 G HN 0.306 nan 8.290 nan 0.000 0.572 96 P HA 0.535 nan 4.420 nan 0.000 0.274 96 P C -0.547 176.441 177.300 -0.519 0.000 1.231 96 P CA -0.181 62.748 63.100 -0.285 0.000 0.790 96 P CB 1.560 33.115 31.700 -0.241 0.000 0.951 97 V N 3.103 122.701 119.914 -0.527 0.000 2.656 97 V HA 0.352 4.472 4.120 0.000 0.000 0.307 97 V C -0.623 175.133 176.094 -0.564 0.000 1.051 97 V CA -0.563 61.421 62.300 -0.527 0.000 0.893 97 V CB 1.479 33.155 31.823 -0.245 0.000 0.999 97 V HN 0.419 nan 8.190 nan 0.000 0.426 98 Y N 4.144 124.347 120.300 -0.161 0.000 2.377 98 Y HA 0.698 5.248 4.550 -0.000 0.000 0.339 98 Y C 0.064 175.655 175.900 -0.515 0.000 1.011 98 Y CA -0.853 57.063 58.100 -0.305 0.000 1.093 98 Y CB 1.707 40.013 38.460 -0.257 0.000 1.201 98 Y HN 0.401 nan 8.280 nan 0.000 0.455 99 I N 3.635 123.954 120.570 -0.418 0.000 2.389 99 I HA 0.344 4.514 4.170 0.000 0.000 0.288 99 I C -0.858 174.961 176.117 -0.498 0.000 0.999 99 I CA -0.555 60.464 61.300 -0.468 0.000 1.129 99 I CB 1.150 38.863 38.000 -0.479 0.000 1.288 99 I HN 0.688 nan 8.210 nan 0.000 0.444 100 H N 3.710 122.728 119.070 -0.087 0.000 2.572 100 H HA 0.863 5.419 4.556 -0.000 0.000 0.359 100 H C 0.276 175.553 175.328 -0.084 0.000 1.134 100 H CA -0.675 55.309 56.048 -0.105 0.000 1.187 100 H CB 2.214 32.025 29.762 0.082 0.000 1.597 100 H HN 0.794 nan 8.280 nan 0.000 0.524 101 G N 0.527 109.306 108.800 -0.036 0.000 2.393 101 G HA2 0.355 4.315 3.960 0.000 0.000 0.264 101 G HA3 0.355 4.315 3.960 0.000 0.000 0.264 101 G C -1.879 172.997 174.900 -0.040 0.000 1.221 101 G CA -0.793 44.266 45.100 -0.068 0.000 0.912 101 G HN 0.870 nan 8.290 nan 0.000 0.483 102 H N -1.512 117.529 119.070 -0.047 0.000 3.037 102 H HA 0.714 5.270 4.556 -0.000 0.000 0.355 102 H C -0.933 174.336 175.328 -0.098 0.000 1.263 102 H CA -0.820 55.221 56.048 -0.012 0.000 1.129 102 H CB 1.449 31.262 29.762 0.085 0.000 1.861 102 H HN 0.632 nan 8.280 nan 0.000 0.546 103 N N 1.489 120.264 118.700 0.125 0.000 2.417 103 N HA 0.474 5.214 4.740 0.000 0.000 0.274 103 N C -1.025 174.608 175.510 0.204 0.000 0.987 103 N CA -0.768 52.336 53.050 0.089 0.000 0.912 103 N CB 1.118 39.724 38.487 0.197 0.000 1.177 103 N HN 0.644 nan 8.380 nan 0.000 0.490 104 I N -1.142 119.551 120.570 0.205 0.000 2.686 104 I HA 0.719 4.889 4.170 0.000 0.000 0.295 104 I C -0.564 175.671 176.117 0.197 0.000 1.114 104 I CA -0.904 60.511 61.300 0.193 0.000 1.038 104 I CB 1.548 39.661 38.000 0.189 0.000 1.238 104 I HN 0.379 nan 8.210 nan 0.000 0.420 105 K N 0.000 120.499 120.400 0.164 0.000 2.780 105 K HA 0.000 4.320 4.320 0.000 0.000 0.191 105 K CA 0.000 56.385 56.287 0.162 0.000 0.838 105 K CB 0.000 32.579 32.500 0.132 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543