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 3h1i_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEND Q 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.698 174.900 -0.336 0.000 0.946 1 G CA 0.000 44.962 45.100 -0.230 0.000 0.502 2 I N 0.333 120.759 120.570 -0.240 0.000 2.517 2 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 2 I C 0.666 176.625 176.117 -0.264 0.000 1.106 2 I CA -0.235 60.969 61.300 -0.159 0.000 1.402 2 I CB 0.682 38.654 38.000 -0.047 0.000 1.399 2 I HN 0.350 nan 8.210 nan 0.000 0.535 3 H N 5.202 124.230 119.070 -0.070 0.000 2.750 3 H HA 0.277 4.833 4.556 -0.000 0.000 0.263 3 H C 0.014 175.274 175.328 -0.112 0.000 0.964 3 H CA -0.050 55.920 56.048 -0.130 0.000 1.205 3 H CB 0.301 29.922 29.762 -0.235 0.000 1.454 3 H HN 0.570 nan 8.280 nan 0.000 0.503 4 F N 1.376 121.380 119.950 0.091 0.000 2.490 4 F HA 0.252 4.779 4.527 -0.000 0.000 0.357 4 F C 1.330 177.148 175.800 0.029 0.000 1.166 4 F CA 0.658 58.689 58.000 0.052 0.000 1.116 4 F CB 0.653 39.673 39.000 0.034 0.000 1.171 4 F HN 0.293 nan 8.300 nan 0.000 0.576 5 G N 2.415 111.361 108.800 0.243 0.000 3.211 5 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.202 5 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.202 5 G C 0.951 175.904 174.900 0.089 0.000 1.035 5 G CA -0.336 44.845 45.100 0.135 0.000 0.846 5 G HN 0.468 nan 8.290 nan 0.000 0.464 6 N N 0.810 119.561 118.700 0.085 0.000 2.387 6 N HA 0.151 4.891 4.740 -0.000 0.000 0.176 6 N C 2.376 177.916 175.510 0.049 0.000 1.022 6 N CA 0.856 53.942 53.050 0.059 0.000 0.883 6 N CB -0.149 38.377 38.487 0.065 0.000 1.019 6 N HN 0.409 nan 8.380 nan 0.000 0.435 7 L N 0.757 122.011 121.223 0.052 0.000 2.318 7 L HA -0.330 4.010 4.340 -0.000 0.000 0.240 7 L C 0.893 177.770 176.870 0.011 0.000 1.135 7 L CA 1.953 56.804 54.840 0.019 0.000 0.850 7 L CB -0.609 41.476 42.059 0.043 0.000 0.970 7 L HN 0.300 nan 8.230 nan 0.000 0.442 8 A N -2.187 120.647 122.820 0.023 0.000 2.567 8 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 8 A C -0.909 176.679 177.584 0.006 0.000 1.048 8 A CA -0.655 51.387 52.037 0.009 0.000 0.661 8 A CB 0.937 19.939 19.000 0.002 0.000 1.288 8 A HN 0.139 nan 8.150 nan 0.000 0.424 9 R N 0.758 121.255 120.500 -0.005 0.000 2.221 9 R HA 0.624 4.964 4.340 -0.000 0.000 0.327 9 R C -1.601 174.682 176.300 -0.028 0.000 1.033 9 R CA -0.094 55.996 56.100 -0.016 0.000 0.887 9 R CB 0.770 31.059 30.300 -0.017 0.000 1.057 9 R HN 0.551 nan 8.270 nan 0.000 0.455 10 V N 5.489 125.377 119.914 -0.044 0.000 2.686 10 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 10 V C -0.563 175.458 176.094 -0.122 0.000 1.065 10 V CA -0.806 61.457 62.300 -0.061 0.000 0.894 10 V CB 2.155 33.956 31.823 -0.038 0.000 1.004 10 V HN 0.803 nan 8.190 nan 0.000 0.424 11 R N 2.382 122.772 120.500 -0.183 0.000 2.575 11 R HA 0.632 4.972 4.340 -0.000 0.000 0.293 11 R C -1.018 175.021 176.300 -0.435 0.000 0.983 11 R CA -1.019 54.816 56.100 -0.441 0.000 0.887 11 R CB 1.479 31.391 30.300 -0.646 0.000 1.184 11 R HN 1.028 nan 8.270 nan 0.000 0.445 12 H N 1.789 120.853 119.070 -0.011 0.000 3.006 12 H HA -0.140 4.416 4.556 -0.000 0.000 0.340 12 H C -0.975 174.343 175.328 -0.017 0.000 1.118 12 H CA 0.307 56.347 56.048 -0.014 0.000 1.110 12 H CB -1.129 28.629 29.762 -0.006 0.000 1.608 12 H HN 0.481 nan 8.280 nan 0.000 0.395 13 I N 3.072 123.664 120.570 0.038 0.000 2.586 13 I HA 0.218 4.388 4.170 -0.000 0.000 0.281 13 I C -0.193 175.893 176.117 -0.051 0.000 1.145 13 I CA -0.474 60.829 61.300 0.005 0.000 1.073 13 I CB 1.091 39.088 38.000 -0.004 0.000 1.238 13 I HN 0.251 nan 8.210 nan 0.000 0.461 14 I N 5.440 125.959 120.570 -0.084 0.000 2.353 14 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 14 I C 0.252 176.165 176.117 -0.339 0.000 0.992 14 I CA -0.284 60.869 61.300 -0.246 0.000 1.268 14 I CB 1.718 39.544 38.000 -0.289 0.000 1.387 14 I HN 0.486 nan 8.210 nan 0.000 0.478 15 T N 2.259 116.563 114.554 -0.415 0.000 2.861 15 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 15 T C -1.014 173.483 174.700 -0.338 0.000 1.003 15 T CA -0.792 61.147 62.100 -0.268 0.000 0.977 15 T CB 1.166 69.976 68.868 -0.097 0.000 0.996 15 T HN 0.282 nan 8.240 nan 0.000 0.448 16 Y N 0.349 120.654 120.300 0.009 0.000 2.376 16 Y HA 0.759 5.309 4.550 -0.000 0.000 0.340 16 Y C 0.226 176.130 175.900 0.007 0.000 0.965 16 Y CA -1.151 56.954 58.100 0.008 0.000 1.078 16 Y CB 2.266 40.732 38.460 0.010 0.000 1.193 16 Y HN 0.797 nan 8.280 nan 0.000 0.452 17 S N 3.062 118.853 115.700 0.151 0.000 2.564 17 S HA 0.749 5.219 4.470 -0.000 0.000 0.274 17 S C -1.150 173.495 174.600 0.074 0.000 1.124 17 S CA -0.934 57.319 58.200 0.089 0.000 0.869 17 S CB 1.531 64.762 63.200 0.052 0.000 1.105 17 S HN 0.508 nan 8.310 nan 0.000 0.472 18 L N 1.406 122.661 121.223 0.054 0.000 2.334 18 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 18 L C 0.692 177.589 176.870 0.044 0.000 1.013 18 L CA -0.873 53.998 54.840 0.051 0.000 0.816 18 L CB 1.679 43.764 42.059 0.043 0.000 1.278 18 L HN 0.687 nan 8.230 nan 0.000 0.431 19 S N 1.748 117.486 115.700 0.064 0.000 2.554 19 S HA 0.052 4.522 4.470 -0.000 0.000 0.290 19 S C -1.613 173.015 174.600 0.046 0.000 1.309 19 S CA -0.577 57.674 58.200 0.086 0.000 1.047 19 S CB 0.698 63.991 63.200 0.155 0.000 0.828 19 S HN 0.445 nan 8.310 nan 0.000 0.509 20 P HA 0.018 nan 4.420 nan 0.000 0.222 20 P C 0.482 177.641 177.300 -0.234 0.000 1.147 20 P CA 1.040 64.026 63.100 -0.190 0.000 0.790 20 P CB 0.005 31.498 31.700 -0.346 0.000 0.780 21 F N -0.325 119.630 119.950 0.008 0.000 2.802 21 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 21 F C 1.869 177.674 175.800 0.008 0.000 1.168 21 F CA 0.811 58.816 58.000 0.007 0.000 1.433 21 F CB -0.343 38.661 39.000 0.006 0.000 1.115 21 F HN -0.050 nan 8.300 nan 0.000 0.582 22 E N 0.114 120.402 120.200 0.146 0.000 2.489 22 E HA 0.064 4.414 4.350 -0.000 0.000 0.204 22 E C 0.361 176.992 176.600 0.051 0.000 1.006 22 E CA 0.159 56.616 56.400 0.094 0.000 0.936 22 E CB 0.144 29.891 29.700 0.079 0.000 1.002 22 E HN 0.520 nan 8.360 nan 0.000 0.488 23 Q N 0.003 119.818 119.800 0.026 0.000 2.416 23 Q HA 0.619 4.959 4.340 -0.000 0.000 0.279 23 Q C -0.454 175.542 176.000 -0.007 0.000 1.101 23 Q CA -0.957 54.851 55.803 0.007 0.000 0.830 23 Q CB 1.716 30.454 28.738 -0.001 0.000 1.402 23 Q HN -0.235 nan 8.270 nan 0.000 0.445 24 R N 0.015 120.513 120.500 -0.003 0.000 2.490 24 R HA 0.281 4.621 4.340 -0.000 0.000 0.280 24 R C 0.826 177.113 176.300 -0.022 0.000 1.077 24 R CA 0.654 56.750 56.100 -0.007 0.000 1.065 24 R CB 0.775 31.077 30.300 0.004 0.000 1.003 24 R HN 0.872 nan 8.270 nan 0.000 0.470 25 A N 4.337 127.139 122.820 -0.029 0.000 1.841 25 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 25 A C 0.859 178.424 177.584 -0.032 0.000 1.199 25 A CA 1.253 53.266 52.037 -0.039 0.000 0.621 25 A CB -0.234 18.744 19.000 -0.037 0.000 0.835 25 A HN 0.658 nan 8.150 nan 0.000 0.445 26 I N 1.123 121.677 120.570 -0.027 0.000 2.750 26 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 26 I C -2.563 173.537 176.117 -0.028 0.000 1.206 26 I CA -1.695 59.586 61.300 -0.032 0.000 1.101 26 I CB 1.413 39.388 38.000 -0.042 0.000 1.431 26 I HN 0.179 nan 8.210 nan 0.000 0.551 27 P HA 0.241 nan 4.420 nan 0.000 0.279 27 P C -0.389 176.910 177.300 -0.002 0.000 1.252 27 P CA -0.171 62.928 63.100 -0.002 0.000 0.811 27 P CB 0.658 32.361 31.700 0.004 0.000 1.035 28 N N 0.560 119.275 118.700 0.024 0.000 2.714 28 N HA -0.176 4.564 4.740 -0.000 0.000 0.252 28 N C 0.845 176.355 175.510 -0.000 0.000 1.014 28 N CA 0.534 53.611 53.050 0.045 0.000 0.735 28 N CB -1.999 36.513 38.487 0.041 0.000 0.924 28 N HN 0.370 nan 8.380 nan 0.000 0.540 29 I N -1.626 118.896 120.570 -0.078 0.000 2.399 29 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 29 I C 1.866 177.718 176.117 -0.441 0.000 1.146 29 I CA 1.648 62.769 61.300 -0.299 0.000 1.412 29 I CB -0.345 37.366 38.000 -0.480 0.000 1.076 29 I HN 0.216 nan 8.210 nan 0.000 0.432 30 F N -0.043 119.915 119.950 0.013 0.000 2.484 30 F HA 0.016 4.543 4.527 -0.000 0.000 0.268 30 F C 2.786 178.594 175.800 0.014 0.000 0.965 30 F CA 0.817 58.824 58.000 0.011 0.000 1.119 30 F CB -1.270 37.732 39.000 0.002 0.000 1.153 30 F HN -0.061 nan 8.300 nan 0.000 0.689 31 S N -0.245 115.603 115.700 0.247 0.000 2.409 31 S HA -0.328 4.142 4.470 -0.000 0.000 0.237 31 S C 1.409 176.064 174.600 0.092 0.000 1.060 31 S CA 2.311 60.590 58.200 0.133 0.000 1.052 31 S CB -0.694 62.566 63.200 0.100 0.000 0.871 31 S HN 0.550 nan 8.310 nan 0.000 0.465 32 D N 0.781 121.225 120.400 0.074 0.000 3.161 32 D HA 0.452 5.092 4.640 -0.000 0.000 0.287 32 D C 1.966 178.289 176.300 0.038 0.000 1.343 32 D CA 0.873 54.902 54.000 0.049 0.000 1.070 32 D CB -0.574 40.247 40.800 0.034 0.000 1.188 32 D HN 0.338 nan 8.370 nan 0.000 0.409 33 A N 1.764 124.588 122.820 0.007 0.000 2.365 33 A HA -0.206 4.114 4.320 -0.000 0.000 0.201 33 A C 2.325 179.918 177.584 0.015 0.000 1.169 33 A CA 2.342 54.371 52.037 -0.013 0.000 0.869 33 A CB -1.489 17.464 19.000 -0.078 0.000 0.810 33 A HN 0.398 nan 8.150 nan 0.000 0.540 34 L N -0.251 120.964 121.223 -0.014 0.000 2.064 34 L HA -0.301 4.039 4.340 -0.000 0.000 0.234 34 L C -0.052 176.889 176.870 0.118 0.000 1.103 34 L CA 2.639 57.504 54.840 0.041 0.000 0.824 34 L CB -2.227 39.844 42.059 0.021 0.000 0.919 34 L HN 0.309 nan 8.230 nan 0.000 0.447 35 P HA -0.221 nan 4.420 nan 0.000 0.219 35 P C 1.125 178.534 177.300 0.183 0.000 1.161 35 P CA 1.906 65.100 63.100 0.157 0.000 0.909 35 P CB -0.161 31.608 31.700 0.114 0.000 0.793 36 N N -1.048 117.726 118.700 0.122 0.000 2.244 36 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 36 N C 1.671 177.254 175.510 0.122 0.000 1.016 36 N CA 1.056 54.166 53.050 0.101 0.000 0.866 36 N CB -0.659 37.866 38.487 0.065 0.000 0.980 36 N HN 0.050 nan 8.380 nan 0.000 0.430 37 V N 0.840 120.841 119.914 0.145 0.000 2.295 37 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 37 V C 2.131 178.391 176.094 0.276 0.000 1.049 37 V CA 1.420 63.825 62.300 0.175 0.000 1.024 37 V CB -0.648 31.274 31.823 0.165 0.000 0.648 37 V HN 0.502 nan 8.190 nan 0.000 0.447 38 W N 1.215 122.561 121.300 0.077 0.000 2.354 38 W HA -0.202 4.458 4.660 -0.000 0.000 0.315 38 W C 2.778 179.318 176.519 0.034 0.000 1.206 38 W CA 1.872 59.241 57.345 0.040 0.000 1.290 38 W CB -0.236 29.215 29.460 -0.014 0.000 1.152 38 W HN 0.134 nan 8.180 nan 0.000 0.489 39 R N 0.421 120.957 120.500 0.061 0.000 2.133 39 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 39 R C 2.470 178.713 176.300 -0.094 0.000 1.137 39 R CA 2.452 58.517 56.100 -0.059 0.000 0.947 39 R CB -0.462 29.859 30.300 0.035 0.000 0.865 39 R HN 0.213 nan 8.270 nan 0.000 0.437 40 R N -0.411 120.087 120.500 -0.002 0.000 2.075 40 R HA -0.172 4.168 4.340 -0.000 0.000 0.230 40 R C 2.344 178.671 176.300 0.045 0.000 1.140 40 R CA 1.871 57.983 56.100 0.020 0.000 0.928 40 R CB -0.909 29.421 30.300 0.050 0.000 0.834 40 R HN 0.330 nan 8.270 nan 0.000 0.429 41 F N 1.841 121.707 119.950 -0.139 0.000 2.048 41 F HA -0.381 4.146 4.527 -0.000 0.000 0.296 41 F C 2.338 177.954 175.800 -0.306 0.000 1.109 41 F CA 1.603 59.492 58.000 -0.185 0.000 1.214 41 F CB -0.177 38.735 39.000 -0.146 0.000 0.963 41 F HN 0.016 nan 8.300 nan 0.000 0.491 42 S N 0.572 116.045 115.700 -0.379 0.000 2.456 42 S HA -0.348 4.122 4.470 -0.000 0.000 0.232 42 S C 2.067 176.616 174.600 -0.084 0.000 1.046 42 S CA 2.552 60.460 58.200 -0.487 0.000 1.175 42 S CB -0.912 61.879 63.200 -0.682 0.000 1.129 42 S HN 0.712 nan 8.310 nan 0.000 0.420 43 S N 1.030 116.684 115.700 -0.076 0.000 2.421 43 S HA -0.251 4.219 4.470 -0.000 0.000 0.239 43 S C 1.703 176.332 174.600 0.047 0.000 1.054 43 S CA 1.417 59.615 58.200 -0.003 0.000 1.035 43 S CB -0.554 62.634 63.200 -0.021 0.000 0.840 43 S HN 0.414 nan 8.310 nan 0.000 0.475 44 Q N 0.220 120.048 119.800 0.046 0.000 2.204 44 Q HA 0.224 4.564 4.340 -0.000 0.000 0.198 44 Q C 2.499 178.510 176.000 0.018 0.000 0.946 44 Q CA 0.913 56.733 55.803 0.029 0.000 0.859 44 Q CB -0.951 27.787 28.738 -0.001 0.000 0.946 44 Q HN 0.500 nan 8.270 nan 0.000 0.474 45 V N 0.593 120.541 119.914 0.057 0.000 2.317 45 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 45 V C 1.553 177.523 176.094 -0.206 0.000 1.065 45 V CA 1.696 63.968 62.300 -0.046 0.000 1.049 45 V CB -0.453 31.420 31.823 0.082 0.000 0.651 45 V HN 0.231 nan 8.190 nan 0.000 0.450 46 F N 0.025 119.971 119.950 -0.006 0.000 2.802 46 F HA 0.085 4.612 4.527 -0.000 0.000 0.300 46 F C 2.110 177.881 175.800 -0.048 0.000 1.168 46 F CA 0.985 58.970 58.000 -0.025 0.000 1.433 46 F CB -0.099 38.883 39.000 -0.029 0.000 1.115 46 F HN 0.197 nan 8.300 nan 0.000 0.582 47 K N -1.287 119.136 120.400 0.038 0.000 2.344 47 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 47 K C 1.843 178.367 176.600 -0.126 0.000 1.132 47 K CA 0.477 56.752 56.287 -0.020 0.000 0.935 47 K CB 0.115 32.604 32.500 -0.019 0.000 1.089 47 K HN -0.016 nan 8.250 nan 0.000 0.496 48 V N 1.632 121.441 119.914 -0.174 0.000 2.249 48 V HA -0.122 3.998 4.120 -0.000 0.000 0.239 48 V C 2.299 178.146 176.094 -0.410 0.000 1.038 48 V CA 2.028 64.130 62.300 -0.330 0.000 1.005 48 V CB -0.652 31.016 31.823 -0.258 0.000 0.646 48 V HN 0.301 nan 8.190 nan 0.000 0.455 49 A N 0.774 123.451 122.820 -0.238 0.000 1.915 49 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 49 A C 0.487 178.007 177.584 -0.106 0.000 1.198 49 A CA 2.629 54.584 52.037 -0.137 0.000 0.647 49 A CB -2.168 16.748 19.000 -0.140 0.000 0.825 49 A HN 0.524 nan 8.150 nan 0.000 0.456 50 P HA -0.231 nan 4.420 nan 0.000 0.210 50 P C -1.223 176.065 177.300 -0.020 0.000 1.151 50 P CA 2.949 66.024 63.100 -0.041 0.000 0.949 50 P CB -1.025 30.663 31.700 -0.019 0.000 0.786 51 P HA -0.223 nan 4.420 nan 0.000 0.215 51 P C 1.631 179.015 177.300 0.140 0.000 1.157 51 P CA 1.891 64.982 63.100 -0.014 0.000 0.874 51 P CB -0.698 30.943 31.700 -0.098 0.000 0.790 52 F N -0.590 119.368 119.950 0.013 0.000 2.065 52 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 52 F C 2.699 178.537 175.800 0.063 0.000 1.112 52 F CA 0.338 58.353 58.000 0.025 0.000 1.212 52 F CB -1.047 37.948 39.000 -0.008 0.000 0.975 52 F HN -0.136 nan 8.300 nan 0.000 0.476 53 L N 0.971 122.342 121.223 0.247 0.000 2.013 53 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 53 L C 2.475 179.472 176.870 0.212 0.000 1.073 53 L CA 2.266 57.207 54.840 0.170 0.000 0.753 53 L CB -1.313 40.798 42.059 0.086 0.000 0.890 53 L HN 0.112 nan 8.230 nan 0.000 0.432 54 G N -1.159 107.737 108.800 0.159 0.000 2.491 54 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 54 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 54 G C 1.571 176.568 174.900 0.162 0.000 1.180 54 G CA 1.270 46.449 45.100 0.133 0.000 0.774 54 G HN 0.711 nan 8.290 nan 0.000 0.562 55 A N 0.222 123.158 122.820 0.193 0.000 1.841 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 55 A C 2.164 179.894 177.584 0.244 0.000 1.199 55 A CA 1.938 54.087 52.037 0.188 0.000 0.621 55 A CB -1.145 17.965 19.000 0.184 0.000 0.835 55 A HN 0.560 nan 8.150 nan 0.000 0.445 56 Y N 0.865 121.257 120.300 0.153 0.000 2.100 56 Y HA -0.365 4.185 4.550 -0.000 0.000 0.267 56 Y C 1.983 178.022 175.900 0.231 0.000 1.250 56 Y CA 2.353 60.577 58.100 0.207 0.000 1.105 56 Y CB -0.557 37.995 38.460 0.153 0.000 0.924 56 Y HN 0.284 nan 8.280 nan 0.000 0.508 57 L N -1.026 120.349 121.223 0.253 0.000 1.955 57 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 57 L C 2.447 179.377 176.870 0.101 0.000 1.072 57 L CA 1.461 56.380 54.840 0.131 0.000 0.755 57 L CB -1.227 40.928 42.059 0.159 0.000 0.888 57 L HN 0.361 nan 8.230 nan 0.000 0.432 58 L N -0.673 120.623 121.223 0.122 0.000 2.270 58 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 58 L C 2.302 179.311 176.870 0.231 0.000 1.107 58 L CA 1.796 56.721 54.840 0.141 0.000 0.772 58 L CB -0.841 41.267 42.059 0.081 0.000 0.902 58 L HN 0.320 nan 8.230 nan 0.000 0.439 59 Y N -0.852 119.460 120.300 0.021 0.000 2.177 59 Y HA -0.025 4.524 4.550 -0.000 0.000 0.291 59 Y C 2.584 178.440 175.900 -0.074 0.000 1.117 59 Y CA 1.442 59.518 58.100 -0.040 0.000 1.114 59 Y CB -0.790 37.597 38.460 -0.120 0.000 1.017 59 Y HN 0.141 nan 8.280 nan 0.000 0.505 60 S N 0.669 116.044 115.700 -0.541 0.000 2.359 60 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 60 S C 1.611 176.062 174.600 -0.248 0.000 1.038 60 S CA 1.768 59.624 58.200 -0.574 0.000 1.051 60 S CB -1.084 61.871 63.200 -0.409 0.000 0.944 60 S HN 0.739 nan 8.310 nan 0.000 0.433 61 W N 1.953 123.125 121.300 -0.212 0.000 2.274 61 W HA -0.248 4.412 4.660 -0.000 0.000 0.333 61 W C 2.420 178.882 176.519 -0.096 0.000 1.290 61 W CA 2.064 59.342 57.345 -0.112 0.000 1.208 61 W CB -1.292 28.135 29.460 -0.055 0.000 1.155 61 W HN 0.294 nan 8.180 nan 0.000 0.462 62 G N -0.719 108.192 108.800 0.185 0.000 2.505 62 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.220 62 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.220 62 G C 1.415 176.174 174.900 -0.235 0.000 1.145 62 G CA 1.878 46.902 45.100 -0.127 0.000 0.761 62 G HN 0.393 nan 8.290 nan 0.000 0.571 63 T N 0.404 114.827 114.554 -0.218 0.000 2.652 63 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 63 T C 2.514 177.128 174.700 -0.145 0.000 1.039 63 T CA 1.850 63.830 62.100 -0.201 0.000 1.153 63 T CB -0.184 68.414 68.868 -0.450 0.000 0.863 63 T HN 0.442 nan 8.240 nan 0.000 0.428 64 Q N 0.135 119.784 119.800 -0.252 0.000 1.990 64 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 64 Q C 2.408 178.248 176.000 -0.267 0.000 0.980 64 Q CA 1.554 57.221 55.803 -0.227 0.000 0.832 64 Q CB -0.222 28.381 28.738 -0.225 0.000 0.897 64 Q HN 0.429 nan 8.270 nan 0.000 0.427 65 E N 0.610 120.519 120.200 -0.485 0.000 2.208 65 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 65 E C 1.448 177.903 176.600 -0.241 0.000 1.014 65 E CA 1.283 57.379 56.400 -0.507 0.000 0.819 65 E CB -0.326 28.740 29.700 -1.056 0.000 0.735 65 E HN 0.346 nan 8.360 nan 0.000 0.469 66 F N 1.285 121.037 119.950 -0.330 0.000 2.060 66 F HA -0.050 4.476 4.527 -0.000 0.000 0.295 66 F C 2.067 177.777 175.800 -0.151 0.000 1.120 66 F CA 1.689 59.570 58.000 -0.200 0.000 1.205 66 F CB -0.468 38.438 39.000 -0.157 0.000 0.986 66 F HN -0.021 nan 8.300 nan 0.000 0.470 67 E N 0.473 120.561 120.200 -0.186 0.000 2.171 67 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 67 E C 2.418 178.876 176.600 -0.237 0.000 0.997 67 E CA 1.106 57.348 56.400 -0.264 0.000 0.810 67 E CB -0.521 29.098 29.700 -0.135 0.000 0.738 67 E HN 0.440 nan 8.360 nan 0.000 0.467 68 R N 0.347 120.732 120.500 -0.192 0.000 2.092 68 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 68 R C 2.288 178.493 176.300 -0.158 0.000 1.119 68 R CA 0.576 56.584 56.100 -0.153 0.000 0.970 68 R CB -0.111 30.107 30.300 -0.137 0.000 0.864 68 R HN 0.150 nan 8.270 nan 0.000 0.440 69 L N 0.772 121.882 121.223 -0.188 0.000 2.622 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.233 69 L C 1.942 178.686 176.870 -0.210 0.000 1.156 69 L CA 0.522 55.264 54.840 -0.164 0.000 0.866 69 L CB -0.152 41.836 42.059 -0.120 0.000 0.980 69 L HN 0.076 nan 8.230 nan 0.000 0.448 70 K N -0.037 120.199 120.400 -0.274 0.000 2.168 70 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 70 K C 0.803 177.315 176.600 -0.147 0.000 1.049 70 K CA 0.190 56.322 56.287 -0.259 0.000 0.974 70 K CB 0.205 32.503 32.500 -0.336 0.000 0.792 70 K HN 0.156 nan 8.250 nan 0.000 0.463 71 R N 2.837 123.261 120.500 -0.127 0.000 2.679 71 R HA -0.007 4.333 4.340 -0.000 0.000 0.268 71 R C 0.550 176.820 176.300 -0.049 0.000 1.044 71 R CA 0.183 56.237 56.100 -0.077 0.000 1.105 71 R CB -0.129 30.128 30.300 -0.071 0.000 0.989 71 R HN 0.239 nan 8.270 nan 0.000 0.447 72 K N 0.571 120.963 120.400 -0.012 0.000 2.118 72 K HA 0.182 4.502 4.320 -0.000 0.000 0.264 72 K C -0.210 176.397 176.600 0.012 0.000 1.000 72 K CA -0.606 55.696 56.287 0.026 0.000 0.929 72 K CB 0.716 33.283 32.500 0.112 0.000 1.021 72 K HN 0.250 nan 8.250 nan 0.000 0.463 73 N N 3.139 121.828 118.700 -0.018 0.000 2.558 73 N HA 0.145 4.885 4.740 -0.000 0.000 0.233 73 N C -1.793 173.681 175.510 -0.059 0.000 1.038 73 N CA -2.425 50.595 53.050 -0.050 0.000 0.934 73 N CB 0.940 39.376 38.487 -0.086 0.000 1.175 73 N HN 0.455 nan 8.380 nan 0.000 0.512 74 P HA -0.208 nan 4.420 nan 0.000 0.223 74 P C 0.389 177.684 177.300 -0.008 0.000 1.140 74 P CA 0.817 63.955 63.100 0.064 0.000 0.783 74 P CB 0.180 31.914 31.700 0.056 0.000 0.759 75 A N -0.629 122.143 122.820 -0.081 0.000 2.238 75 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 75 A C 1.723 179.190 177.584 -0.196 0.000 1.177 75 A CA 0.585 52.562 52.037 -0.100 0.000 0.804 75 A CB -0.568 18.388 19.000 -0.073 0.000 0.823 75 A HN 0.040 nan 8.150 nan 0.000 0.482 76 D N -1.609 118.543 120.400 -0.414 0.000 2.354 76 D HA 0.058 4.698 4.640 -0.000 0.000 0.209 76 D C 0.088 175.978 176.300 -0.683 0.000 1.015 76 D CA 0.845 54.469 54.000 -0.627 0.000 0.867 76 D CB 0.147 40.391 40.800 -0.927 0.000 0.933 76 D HN 0.715 nan 8.370 nan 0.000 0.520 77 Y N 0.114 120.408 120.300 -0.011 0.000 2.588 77 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 77 Y C 1.451 177.346 175.900 -0.008 0.000 1.157 77 Y CA -0.295 57.800 58.100 -0.010 0.000 1.215 77 Y CB 0.466 38.919 38.460 -0.011 0.000 1.245 77 Y HN -0.190 nan 8.280 nan 0.000 0.534 78 E N 0.758 120.999 120.200 0.067 0.000 2.516 78 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 78 E C 0.572 177.193 176.600 0.035 0.000 1.069 78 E CA 0.514 56.942 56.400 0.047 0.000 0.876 78 E CB -0.130 29.579 29.700 0.016 0.000 0.843 78 E HN 0.703 nan 8.360 nan 0.000 0.530 79 N N 0.286 119.009 118.700 0.038 0.000 2.348 79 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 79 N C -0.283 175.253 175.510 0.043 0.000 1.094 79 N CA -0.301 52.766 53.050 0.028 0.000 0.885 79 N CB 0.518 39.013 38.487 0.013 0.000 1.065 79 N HN -0.010 nan 8.380 nan 0.000 0.472 80 D N 1.424 121.869 120.400 0.076 0.000 2.423 80 D HA 0.126 4.766 4.640 -0.000 0.000 0.238 80 D C 0.203 176.530 176.300 0.045 0.000 1.142 80 D CA 0.754 54.800 54.000 0.076 0.000 0.884 80 D CB 0.783 41.661 40.800 0.130 0.000 1.199 80 D HN -0.018 nan 8.370 nan 0.000 0.438 81 Q N 0.000 119.818 119.800 0.029 0.000 0.000 81 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 Q CA 0.000 55.812 55.803 0.016 0.000 0.000 81 Q CB 0.000 28.746 28.738 0.013 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000