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 1dks_1_B DATA FIRST_RESID 2 DATA SEQUENCE KXXQIYYSDK YDDEEFEYRH VMLPKDIAKL VPKTHLMSES EWRNLGVQQS DATA SEQUENCE QGWVHYMIHE PEPHILLFRR PLPKK 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 0.000 2 K C 0.000 176.646 176.600 0.076 0.000 0.000 2 K CA 0.000 56.333 56.287 0.077 0.000 0.000 2 K CB 0.000 32.540 32.500 0.067 0.000 0.000 6 I N 2.054 122.508 120.570 -0.194 0.000 2.428 6 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 6 I C -1.041 174.775 176.117 -0.502 0.000 1.019 6 I CA -0.269 60.872 61.300 -0.265 0.000 1.351 6 I CB 0.510 38.334 38.000 -0.294 0.000 1.412 6 I HN 0.447 nan 8.210 nan 0.000 0.513 7 Y N 5.206 125.386 120.300 -0.200 0.000 2.350 7 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 7 Y C -0.696 175.084 175.900 -0.199 0.000 0.961 7 Y CA -0.646 57.405 58.100 -0.081 0.000 1.100 7 Y CB 1.386 39.822 38.460 -0.040 0.000 1.179 7 Y HN 0.294 nan 8.280 nan 0.000 0.454 8 Y N 0.960 121.227 120.300 -0.055 0.000 2.342 8 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 8 Y C 0.724 176.549 175.900 -0.125 0.000 1.067 8 Y CA -1.351 56.662 58.100 -0.144 0.000 1.128 8 Y CB 1.327 39.644 38.460 -0.238 0.000 1.200 8 Y HN 0.591 nan 8.280 nan 0.000 0.464 9 S N 0.475 116.104 115.700 -0.118 0.000 2.646 9 S HA 0.374 4.844 4.470 -0.000 0.000 0.273 9 S C -0.486 174.062 174.600 -0.087 0.000 1.168 9 S CA -0.799 57.298 58.200 -0.171 0.000 1.013 9 S CB 0.670 63.543 63.200 -0.545 0.000 1.098 9 S HN 0.571 nan 8.310 nan 0.000 0.544 10 D N 0.809 121.185 120.400 -0.041 0.000 2.354 10 D HA 0.362 5.001 4.640 -0.000 0.000 0.247 10 D C -0.205 176.141 176.300 0.076 0.000 1.138 10 D CA -0.378 53.639 54.000 0.029 0.000 0.958 10 D CB 0.517 41.351 40.800 0.056 0.000 1.144 10 D HN 0.353 nan 8.370 nan 0.000 0.458 11 K N 1.169 121.651 120.400 0.136 0.000 2.144 11 K HA 0.353 4.673 4.320 -0.000 0.000 0.270 11 K C -0.753 176.010 176.600 0.270 0.000 1.005 11 K CA -0.672 55.748 56.287 0.221 0.000 0.932 11 K CB 0.787 33.437 32.500 0.250 0.000 1.021 11 K HN 0.599 nan 8.250 nan 0.000 0.462 12 Y N -0.398 120.034 120.300 0.219 0.000 2.386 12 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 12 Y C -1.428 174.636 175.900 0.274 0.000 1.002 12 Y CA -1.481 56.745 58.100 0.208 0.000 1.068 12 Y CB 1.337 39.916 38.460 0.199 0.000 1.203 12 Y HN 0.753 nan 8.280 nan 0.000 0.443 13 D N 2.544 123.007 120.400 0.104 0.000 2.374 13 D HA 0.547 5.187 4.640 -0.000 0.000 0.239 13 D C -0.902 175.446 176.300 0.081 0.000 0.991 13 D CA -0.552 53.403 54.000 -0.076 0.000 0.960 13 D CB 2.294 43.038 40.800 -0.093 0.000 1.284 13 D HN 0.562 nan 8.370 nan 0.000 0.512 14 D N -0.783 119.629 120.400 0.020 0.000 2.726 14 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 14 D C 0.945 177.251 176.300 0.011 0.000 1.150 14 D CA -0.512 53.563 54.000 0.125 0.000 1.089 14 D CB -0.348 40.621 40.800 0.281 0.000 1.260 14 D HN 0.574 nan 8.370 nan 0.000 0.637 15 E N -0.582 119.630 120.200 0.020 0.000 2.331 15 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 15 E C 0.858 177.374 176.600 -0.141 0.000 1.008 15 E CA 2.006 58.381 56.400 -0.041 0.000 0.843 15 E CB -0.320 29.370 29.700 -0.016 0.000 0.761 15 E HN 0.673 nan 8.360 nan 0.000 0.507 16 E N -1.734 118.325 120.200 -0.235 0.000 2.671 16 E HA 0.176 4.526 4.350 -0.000 0.000 0.204 16 E C -0.742 175.394 176.600 -0.774 0.000 0.940 16 E CA -0.518 55.592 56.400 -0.484 0.000 1.328 16 E CB 0.034 29.376 29.700 -0.596 0.000 1.214 16 E HN 0.078 nan 8.360 nan 0.000 0.624 17 F N 2.001 121.714 119.950 -0.396 0.000 2.561 17 F HA 0.362 4.889 4.527 -0.000 0.000 0.313 17 F C -0.406 174.866 175.800 -0.879 0.000 1.126 17 F CA -1.150 56.432 58.000 -0.696 0.000 0.918 17 F CB 2.153 40.547 39.000 -1.010 0.000 1.199 17 F HN -0.049 nan 8.300 nan 0.000 0.444 18 E N 3.570 123.508 120.200 -0.436 0.000 2.089 18 E HA 0.239 4.589 4.350 -0.000 0.000 0.284 18 E C -1.353 175.085 176.600 -0.269 0.000 1.023 18 E CA -0.285 55.915 56.400 -0.333 0.000 0.819 18 E CB 0.546 30.077 29.700 -0.282 0.000 1.076 18 E HN 0.475 nan 8.360 nan 0.000 0.396 19 Y N 3.050 123.316 120.300 -0.057 0.000 2.354 19 Y HA 0.467 5.017 4.550 -0.000 0.000 0.322 19 Y C 0.586 176.632 175.900 0.244 0.000 1.253 19 Y CA -0.598 57.513 58.100 0.018 0.000 1.272 19 Y CB 1.257 39.413 38.460 -0.507 0.000 1.255 19 Y HN 0.580 nan 8.280 nan 0.000 0.500 20 R N 1.094 121.849 120.500 0.425 0.000 2.739 20 R HA 0.333 4.673 4.340 -0.000 0.000 0.266 20 R C -2.294 174.086 176.300 0.133 0.000 1.044 20 R CA -0.720 55.440 56.100 0.101 0.000 0.885 20 R CB 0.987 31.104 30.300 -0.306 0.000 1.260 20 R HN 0.907 nan 8.270 nan 0.000 0.477 21 H N 1.145 120.262 119.070 0.078 0.000 2.851 21 H HA 0.699 5.255 4.556 -0.000 0.000 0.372 21 H C -1.314 174.006 175.328 -0.012 0.000 1.158 21 H CA -1.046 55.035 56.048 0.055 0.000 1.159 21 H CB 1.958 31.722 29.762 0.004 0.000 1.757 21 H HN 0.278 nan 8.280 nan 0.000 0.546 22 V N 3.297 123.296 119.914 0.142 0.000 2.612 22 V HA 0.233 4.353 4.120 -0.000 0.000 0.301 22 V C 0.365 176.453 176.094 -0.010 0.000 1.046 22 V CA -0.903 61.346 62.300 -0.087 0.000 0.946 22 V CB 1.676 33.373 31.823 -0.210 0.000 1.003 22 V HN 0.838 nan 8.190 nan 0.000 0.459 23 M N 4.882 124.438 119.600 -0.074 0.000 2.044 23 M HA 0.493 4.972 4.480 -0.000 0.000 0.333 23 M C -1.762 174.493 176.300 -0.075 0.000 1.004 23 M CA -0.618 54.653 55.300 -0.048 0.000 0.954 23 M CB 0.743 33.340 32.600 -0.006 0.000 1.468 23 M HN 0.401 nan 8.290 nan 0.000 0.414 24 L N 7.880 129.072 121.223 -0.052 0.000 2.334 24 L HA 0.629 4.968 4.340 -0.000 0.000 0.277 24 L C -1.942 174.932 176.870 0.007 0.000 1.075 24 L CA -2.127 52.701 54.840 -0.020 0.000 0.804 24 L CB 0.646 42.716 42.059 0.018 0.000 1.174 24 L HN 0.535 nan 8.230 nan 0.000 0.438 25 P HA 0.060 nan 4.420 nan 0.000 0.271 25 P C 0.121 177.454 177.300 0.056 0.000 1.216 25 P CA -0.469 62.652 63.100 0.034 0.000 0.776 25 P CB 0.877 32.598 31.700 0.034 0.000 0.881 26 K N 2.586 123.032 120.400 0.077 0.000 2.293 26 K HA -0.235 4.085 4.320 -0.000 0.000 0.204 26 K C 1.419 178.049 176.600 0.051 0.000 1.045 26 K CA 1.766 58.104 56.287 0.085 0.000 0.933 26 K CB -0.944 31.605 32.500 0.082 0.000 0.736 26 K HN 0.385 nan 8.250 nan 0.000 0.463 27 D N -0.133 120.292 120.400 0.042 0.000 2.097 27 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 27 D C 1.577 177.896 176.300 0.032 0.000 0.989 27 D CA 1.759 55.779 54.000 0.032 0.000 0.827 27 D CB 0.031 40.849 40.800 0.029 0.000 0.966 27 D HN 0.497 nan 8.370 nan 0.000 0.456 28 I N -3.277 117.314 120.570 0.036 0.000 3.956 28 I HA 0.431 4.601 4.170 -0.000 0.000 0.333 28 I C 1.729 177.872 176.117 0.043 0.000 1.302 28 I CA 0.026 61.348 61.300 0.038 0.000 1.122 28 I CB 0.255 38.278 38.000 0.038 0.000 1.013 28 I HN -0.080 nan 8.210 nan 0.000 0.405 29 A N 1.705 124.553 122.820 0.047 0.000 1.969 29 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 29 A C 1.854 179.455 177.584 0.029 0.000 1.169 29 A CA 1.090 53.156 52.037 0.050 0.000 0.635 29 A CB -0.340 18.704 19.000 0.073 0.000 0.810 29 A HN 0.294 nan 8.150 nan 0.000 0.445 30 K N 0.018 120.432 120.400 0.024 0.000 3.025 30 K HA 0.355 4.675 4.320 -0.000 0.000 0.260 30 K C 0.358 176.970 176.600 0.020 0.000 1.023 30 K CA 0.283 56.579 56.287 0.014 0.000 1.194 30 K CB -0.564 31.943 32.500 0.011 0.000 1.094 30 K HN 0.524 nan 8.250 nan 0.000 0.460 31 L N -1.446 119.793 121.223 0.027 0.000 3.284 31 L HA 0.209 4.549 4.340 -0.000 0.000 0.294 31 L C -0.300 176.592 176.870 0.037 0.000 1.183 31 L CA -0.249 54.613 54.840 0.036 0.000 1.056 31 L CB 0.947 43.034 42.059 0.047 0.000 1.513 31 L HN -0.214 nan 8.230 nan 0.000 0.601 32 V N 4.426 124.357 119.914 0.029 0.000 2.415 32 V HA 0.125 4.245 4.120 -0.000 0.000 0.267 32 V C -1.625 174.450 176.094 -0.031 0.000 1.042 32 V CA -1.144 61.169 62.300 0.020 0.000 1.000 32 V CB 0.130 31.971 31.823 0.030 0.000 1.015 32 V HN 0.082 nan 8.190 nan 0.000 0.478 33 P HA 0.048 nan 4.420 nan 0.000 0.265 33 P C 0.314 177.503 177.300 -0.184 0.000 1.193 33 P CA -0.177 62.825 63.100 -0.164 0.000 0.765 33 P CB 0.724 32.175 31.700 -0.414 0.000 0.823 34 K N 1.534 121.869 120.400 -0.107 0.000 2.404 34 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 34 K C 0.763 177.317 176.600 -0.076 0.000 1.023 34 K CA 0.660 56.897 56.287 -0.085 0.000 1.094 34 K CB -0.618 31.851 32.500 -0.052 0.000 0.841 34 K HN 0.429 nan 8.250 nan 0.000 0.523 35 T N -1.202 113.312 114.554 -0.067 0.000 3.014 35 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 35 T C 0.165 174.902 174.700 0.062 0.000 1.060 35 T CA -0.004 62.105 62.100 0.015 0.000 1.040 35 T CB -0.527 68.395 68.868 0.090 0.000 0.971 35 T HN 0.636 nan 8.240 nan 0.000 0.497 36 H N -0.969 118.077 119.070 -0.041 0.000 3.079 36 H HA 0.635 5.191 4.556 -0.000 0.000 0.356 36 H C -1.152 174.112 175.328 -0.107 0.000 1.221 36 H CA -1.339 54.673 56.048 -0.060 0.000 1.185 36 H CB 0.274 30.016 29.762 -0.034 0.000 1.882 36 H HN -0.022 nan 8.280 nan 0.000 0.543 37 L N 2.009 123.170 121.223 -0.104 0.000 2.483 37 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 37 L C 0.562 177.399 176.870 -0.054 0.000 1.220 37 L CA 0.051 54.693 54.840 -0.330 0.000 0.833 37 L CB 0.267 42.142 42.059 -0.306 0.000 1.102 37 L HN 0.558 nan 8.230 nan 0.000 0.490 38 M N 1.307 120.885 119.600 -0.038 0.000 2.274 38 M HA 0.220 4.700 4.480 -0.000 0.000 0.344 38 M C 0.331 176.802 176.300 0.286 0.000 1.161 38 M CA -0.231 55.221 55.300 0.253 0.000 1.126 38 M CB 1.539 34.405 32.600 0.444 0.000 1.522 38 M HN 0.747 nan 8.290 nan 0.000 0.461 39 S N 0.330 116.130 115.700 0.167 0.000 2.632 39 S HA 0.150 4.619 4.470 -0.000 0.000 0.271 39 S C 0.838 175.331 174.600 -0.179 0.000 1.260 39 S CA -0.721 57.511 58.200 0.054 0.000 1.010 39 S CB 1.336 64.541 63.200 0.008 0.000 0.965 39 S HN 0.879 nan 8.310 nan 0.000 0.534 40 E N 1.475 121.518 120.200 -0.262 0.000 2.147 40 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 40 E C 1.587 177.624 176.600 -0.938 0.000 1.005 40 E CA 1.878 57.817 56.400 -0.769 0.000 0.810 40 E CB -0.371 29.140 29.700 -0.315 0.000 0.736 40 E HN 0.800 nan 8.360 nan 0.000 0.460 41 S N 0.394 115.836 115.700 -0.430 0.000 2.406 41 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 41 S C 1.657 176.131 174.600 -0.210 0.000 1.020 41 S CA 0.941 58.971 58.200 -0.283 0.000 0.965 41 S CB -0.145 62.970 63.200 -0.142 0.000 0.798 41 S HN 0.331 nan 8.310 nan 0.000 0.488 42 E N 1.391 121.497 120.200 -0.157 0.000 2.015 42 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 42 E C 2.154 178.825 176.600 0.118 0.000 0.991 42 E CA 1.357 57.765 56.400 0.013 0.000 0.802 42 E CB -0.285 29.482 29.700 0.112 0.000 0.759 42 E HN 0.840 nan 8.360 nan 0.000 0.447 43 W N 1.297 122.698 121.300 0.169 0.000 2.392 43 W HA -0.070 4.590 4.660 -0.000 0.000 0.279 43 W C 1.617 178.205 176.519 0.115 0.000 1.225 43 W CA 0.220 57.672 57.345 0.177 0.000 1.233 43 W CB -0.594 29.046 29.460 0.300 0.000 1.122 43 W HN -0.046 nan 8.180 nan 0.000 0.561 44 R N 1.101 121.748 120.500 0.246 0.000 2.081 44 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 44 R C 2.127 178.519 176.300 0.154 0.000 1.131 44 R CA 1.723 57.955 56.100 0.220 0.000 0.960 44 R CB -0.880 29.379 30.300 -0.067 0.000 0.856 44 R HN 0.309 nan 8.270 nan 0.000 0.436 45 N N 0.739 119.494 118.700 0.091 0.000 2.519 45 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 45 N C 1.547 177.120 175.510 0.105 0.000 1.062 45 N CA 0.372 53.468 53.050 0.077 0.000 0.910 45 N CB 0.174 38.692 38.487 0.051 0.000 0.958 45 N HN 0.248 nan 8.380 nan 0.000 0.445 46 L N -0.979 120.338 121.223 0.158 0.000 2.127 46 L HA 0.095 4.435 4.340 -0.000 0.000 0.203 46 L C 1.606 178.543 176.870 0.111 0.000 1.080 46 L CA 1.299 56.223 54.840 0.141 0.000 0.768 46 L CB 0.110 42.278 42.059 0.182 0.000 0.924 46 L HN 0.419 nan 8.230 nan 0.000 0.444 47 G N -1.741 107.140 108.800 0.135 0.000 2.935 47 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.213 47 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.213 47 G C 0.082 175.053 174.900 0.118 0.000 0.984 47 G CA -0.161 44.998 45.100 0.100 0.000 0.790 47 G HN -0.039 nan 8.290 nan 0.000 0.538 48 V N 3.174 123.174 119.914 0.143 0.000 2.382 48 V HA 0.242 4.362 4.120 -0.000 0.000 0.250 48 V C 0.518 176.730 176.094 0.197 0.000 1.069 48 V CA 0.543 62.895 62.300 0.087 0.000 1.130 48 V CB 0.076 31.857 31.823 -0.071 0.000 1.165 48 V HN 0.458 nan 8.190 nan 0.000 0.483 49 Q N 4.909 124.835 119.800 0.210 0.000 2.274 49 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 49 Q C -0.340 175.667 176.000 0.012 0.000 0.927 49 Q CA -0.187 55.702 55.803 0.143 0.000 0.939 49 Q CB 1.577 30.350 28.738 0.058 0.000 1.201 49 Q HN 0.733 nan 8.270 nan 0.000 0.426 50 Q N 0.218 120.043 119.800 0.041 0.000 2.943 50 Q HA 0.401 4.741 4.340 -0.000 0.000 0.328 50 Q C -0.207 175.872 176.000 0.131 0.000 0.934 50 Q CA -0.650 55.106 55.803 -0.078 0.000 0.782 50 Q CB 1.487 30.017 28.738 -0.345 0.000 1.470 50 Q HN 0.743 nan 8.270 nan 0.000 0.503 51 S N -0.275 115.583 115.700 0.263 0.000 2.078 51 S HA 0.148 4.618 4.470 -0.000 0.000 0.194 51 S C -0.072 174.719 174.600 0.319 0.000 1.346 51 S CA -0.209 58.150 58.200 0.265 0.000 1.309 51 S CB 0.134 63.487 63.200 0.255 0.000 0.721 51 S HN 0.591 nan 8.310 nan 0.000 0.396 52 Q N -1.127 118.810 119.800 0.229 0.000 2.451 52 Q HA 0.496 4.836 4.340 -0.000 0.000 0.281 52 Q C 0.266 176.323 176.000 0.094 0.000 1.099 52 Q CA -0.087 55.836 55.803 0.199 0.000 0.806 52 Q CB 1.403 30.208 28.738 0.113 0.000 1.419 52 Q HN 1.215 nan 8.270 nan 0.000 0.427 53 G N 0.906 109.785 108.800 0.131 0.000 2.217 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 53 G C -0.659 174.290 174.900 0.082 0.000 0.990 53 G CA 0.022 45.143 45.100 0.036 0.000 0.627 53 G HN 0.578 nan 8.290 nan 0.000 0.522 54 W N 0.474 121.888 121.300 0.189 0.000 2.437 54 W HA 0.579 5.239 4.660 -0.000 0.000 0.312 54 W C 0.324 177.085 176.519 0.404 0.000 1.242 54 W CA -0.485 56.970 57.345 0.184 0.000 1.340 54 W CB 1.302 30.747 29.460 -0.025 0.000 1.327 54 W HN 0.217 nan 8.180 nan 0.000 0.476 55 V N 5.366 125.692 119.914 0.687 0.000 2.680 55 V HA 0.269 4.389 4.120 -0.000 0.000 0.309 55 V C -0.350 176.184 176.094 0.734 0.000 1.052 55 V CA -1.017 61.716 62.300 0.722 0.000 0.908 55 V CB 1.416 33.510 31.823 0.452 0.000 1.001 55 V HN 0.403 nan 8.190 nan 0.000 0.431 56 H N 5.948 125.359 119.070 0.568 0.000 3.082 56 H HA 0.128 4.684 4.556 -0.000 0.000 0.275 56 H C 0.064 175.467 175.328 0.126 0.000 1.032 56 H CA 0.693 56.783 56.048 0.071 0.000 1.477 56 H CB 0.515 30.332 29.762 0.092 0.000 1.520 56 H HN 0.809 nan 8.280 nan 0.000 0.521 57 Y N 3.468 123.899 120.300 0.219 0.000 2.444 57 Y HA 0.363 4.913 4.550 -0.000 0.000 0.249 57 Y C -0.161 175.762 175.900 0.037 0.000 1.134 57 Y CA -0.706 57.444 58.100 0.083 0.000 1.261 57 Y CB 0.505 38.962 38.460 -0.005 0.000 1.143 57 Y HN 0.428 nan 8.280 nan 0.000 0.523 58 M N 1.327 120.629 119.600 -0.497 0.000 2.365 58 M HA 0.432 4.912 4.480 -0.000 0.000 0.287 58 M C -2.075 174.093 176.300 -0.220 0.000 1.154 58 M CA -0.703 54.323 55.300 -0.457 0.000 0.941 58 M CB 2.013 34.145 32.600 -0.779 0.000 1.704 58 M HN 0.089 nan 8.290 nan 0.000 0.479 59 I N 3.462 123.939 120.570 -0.155 0.000 2.529 59 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 59 I C -0.139 175.991 176.117 0.021 0.000 1.082 59 I CA -0.094 61.164 61.300 -0.070 0.000 1.406 59 I CB 0.627 38.577 38.000 -0.083 0.000 1.405 59 I HN 0.610 nan 8.210 nan 0.000 0.548 60 H N 6.054 125.067 119.070 -0.096 0.000 2.887 60 H HA 0.196 4.752 4.556 -0.000 0.000 0.300 60 H C 0.093 175.366 175.328 -0.093 0.000 1.038 60 H CA -0.576 55.410 56.048 -0.104 0.000 1.352 60 H CB 1.221 30.911 29.762 -0.120 0.000 1.473 60 H HN 0.662 nan 8.280 nan 0.000 0.503 61 E N 3.629 123.764 120.200 -0.109 0.000 2.076 61 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 61 E C -0.704 175.761 176.600 -0.224 0.000 0.979 61 E CA 0.393 56.710 56.400 -0.138 0.000 0.807 61 E CB -0.796 28.845 29.700 -0.098 0.000 0.761 61 E HN 0.682 nan 8.360 nan 0.000 0.454 62 P HA -0.103 nan 4.420 nan 0.000 0.210 62 P C 0.178 177.261 177.300 -0.363 0.000 1.189 62 P CA 1.203 64.096 63.100 -0.345 0.000 0.920 62 P CB 0.058 31.518 31.700 -0.400 0.000 0.782 63 E N 0.649 120.548 120.200 -0.502 0.000 2.042 63 E HA 0.166 4.516 4.350 -0.000 0.000 0.260 63 E C -1.755 174.706 176.600 -0.231 0.000 0.975 63 E CA -2.072 54.108 56.400 -0.367 0.000 0.799 63 E CB 0.960 30.548 29.700 -0.186 0.000 1.131 63 E HN 0.379 nan 8.360 nan 0.000 0.423 64 P HA -0.139 nan 4.420 nan 0.000 0.230 64 P C 0.741 178.035 177.300 -0.010 0.000 1.158 64 P CA 0.990 64.028 63.100 -0.104 0.000 0.769 64 P CB -0.099 31.533 31.700 -0.112 0.000 0.807 65 H N -1.697 117.360 119.070 -0.022 0.000 2.533 65 H HA 0.344 4.899 4.556 -0.000 0.000 0.271 65 H C 0.427 175.739 175.328 -0.027 0.000 1.000 65 H CA -0.573 55.462 56.048 -0.021 0.000 1.149 65 H CB -0.225 29.527 29.762 -0.017 0.000 1.375 65 H HN 0.103 nan 8.280 nan 0.000 0.582 66 I N 2.701 123.406 120.570 0.225 0.000 2.355 66 I HA 0.187 4.356 4.170 -0.000 0.000 0.288 66 I C -0.632 175.434 176.117 -0.085 0.000 0.999 66 I CA -0.685 60.658 61.300 0.072 0.000 1.163 66 I CB 2.185 40.223 38.000 0.063 0.000 1.316 66 I HN 0.167 nan 8.210 nan 0.000 0.454 67 L N 7.171 128.287 121.223 -0.178 0.000 2.262 67 L HA 0.365 4.705 4.340 -0.000 0.000 0.288 67 L C -0.666 175.809 176.870 -0.658 0.000 1.035 67 L CA -0.933 53.583 54.840 -0.539 0.000 0.820 67 L CB 0.940 42.676 42.059 -0.538 0.000 1.204 67 L HN 0.370 nan 8.230 nan 0.000 0.424 68 L N 4.559 125.350 121.223 -0.721 0.000 2.361 68 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 68 L C -0.241 176.333 176.870 -0.493 0.000 1.113 68 L CA 0.754 55.337 54.840 -0.428 0.000 0.849 68 L CB -0.050 41.704 42.059 -0.510 0.000 1.155 68 L HN 0.222 nan 8.230 nan 0.000 0.452 69 F N 2.680 122.740 119.950 0.183 0.000 2.556 69 F HA 0.771 5.298 4.527 -0.000 0.000 0.327 69 F C 0.463 176.596 175.800 0.554 0.000 1.059 69 F CA -0.753 57.424 58.000 0.295 0.000 0.953 69 F CB 1.842 40.816 39.000 -0.042 0.000 1.227 69 F HN 0.349 nan 8.300 nan 0.000 0.478 70 R N 0.719 121.637 120.500 0.696 0.000 2.885 70 R HA 0.842 5.182 4.340 -0.000 0.000 0.260 70 R C -1.615 174.769 176.300 0.141 0.000 1.107 70 R CA -1.039 55.179 56.100 0.195 0.000 0.978 70 R CB 2.515 32.538 30.300 -0.463 0.000 1.227 70 R HN 0.806 nan 8.270 nan 0.000 0.473 71 R N 1.114 121.526 120.500 -0.146 0.000 3.964 71 R HA 0.193 4.533 4.340 -0.000 0.000 0.244 71 R C -3.069 173.214 176.300 -0.028 0.000 1.004 71 R CA -1.090 54.884 56.100 -0.210 0.000 1.148 71 R CB 1.603 31.390 30.300 -0.856 0.000 1.234 71 R HN 0.402 nan 8.270 nan 0.000 0.567 72 P HA 0.129 nan 4.420 nan 0.000 0.272 72 P C -0.317 176.842 177.300 -0.234 0.000 1.223 72 P CA -0.372 62.639 63.100 -0.149 0.000 0.784 72 P CB 0.512 32.112 31.700 -0.166 0.000 0.923 73 L N 4.185 125.246 121.223 -0.270 0.000 2.653 73 L HA -0.067 4.273 4.340 -0.000 0.000 0.288 73 L C -1.458 175.303 176.870 -0.182 0.000 1.243 73 L CA -0.866 53.842 54.840 -0.220 0.000 0.906 73 L CB -0.878 41.065 42.059 -0.195 0.000 1.154 73 L HN 0.363 nan 8.230 nan 0.000 0.498 74 P HA -0.233 nan 4.420 nan 0.000 0.075 74 P C 0.089 177.323 177.300 -0.109 0.000 0.607 74 P CA 0.726 63.746 63.100 -0.134 0.000 1.085 74 P CB -0.275 31.367 31.700 -0.097 0.000 1.717 75 K N -0.257 120.074 120.400 -0.114 0.000 3.003 75 K HA -0.267 4.053 4.320 -0.000 0.000 0.257 75 K C 0.320 176.873 176.600 -0.079 0.000 0.958 75 K CA 1.208 57.443 56.287 -0.087 0.000 0.707 75 K CB -0.850 31.610 32.500 -0.066 0.000 1.279 75 K HN 0.420 nan 8.250 nan 0.000 0.479 76 K N 0.000 120.343 120.400 -0.095 0.000 2.780 76 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 76 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 76 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 76 K HN 0.000 nan 8.250 nan 0.000 0.543