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 3qby_1_B DATA FIRST_RESID 4 DATA SEQUENCE AFKPGDLVFA KMKGYPHWPA RIDDXXXXXX XPPPNKYPIF FFGTHETAFL DATA SEQUENCE GPKDLFPYDK CKDKYGKPNK RKGFNEGLWE IQNNPHASYS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.470 177.584 -0.191 0.000 1.274 4 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 4 A CB 0.000 19.084 19.000 0.139 0.000 0.831 5 F N 1.394 121.287 119.950 -0.096 0.000 2.375 5 F HA 0.556 5.085 4.527 0.002 0.000 0.333 5 F C 1.039 176.789 175.800 -0.084 0.000 1.104 5 F CA 0.486 58.337 58.000 -0.247 0.000 1.149 5 F CB 1.500 40.062 39.000 -0.730 0.000 1.190 5 F HN 0.616 nan 8.300 nan 0.000 0.533 6 K N 1.845 122.330 120.400 0.141 0.000 2.395 6 K HA 0.634 4.955 4.320 0.002 0.000 0.247 6 K C -3.257 173.411 176.600 0.113 0.000 0.973 6 K CA -2.376 53.988 56.287 0.129 0.000 0.828 6 K CB 1.730 34.276 32.500 0.076 0.000 1.272 6 K HN 0.119 nan 8.250 nan 0.000 0.439 7 P HA 0.000 nan 4.420 nan 0.000 0.264 7 P C 0.501 177.833 177.300 0.054 0.000 1.193 7 P CA 1.315 64.461 63.100 0.077 0.000 0.763 7 P CB 0.529 32.264 31.700 0.058 0.000 0.810 8 G N 2.136 110.985 108.800 0.082 0.000 2.213 8 G HA2 -0.188 3.773 3.960 0.002 0.000 0.236 8 G HA3 -0.188 3.773 3.960 0.002 0.000 0.236 8 G C -0.036 174.992 174.900 0.214 0.000 0.991 8 G CA -0.408 44.773 45.100 0.136 0.000 0.629 8 G HN 0.486 nan 8.290 nan 0.000 0.517 9 D N 0.983 121.474 120.400 0.152 0.000 2.455 9 D HA 0.412 5.053 4.640 0.002 0.000 0.241 9 D C 1.025 177.424 176.300 0.166 0.000 1.138 9 D CA 0.387 54.493 54.000 0.176 0.000 0.877 9 D CB 0.666 41.602 40.800 0.226 0.000 1.187 9 D HN 0.387 nan 8.370 nan 0.000 0.451 10 L N 2.397 123.719 121.223 0.165 0.000 2.307 10 L HA 0.558 4.899 4.340 0.002 0.000 0.282 10 L C 0.316 177.283 176.870 0.162 0.000 1.051 10 L CA -0.857 54.042 54.840 0.098 0.000 0.804 10 L CB 1.264 43.288 42.059 -0.058 0.000 1.197 10 L HN 0.156 nan 8.230 nan 0.000 0.431 11 V N -0.891 119.076 119.914 0.090 0.000 3.181 11 V HA 0.583 4.704 4.120 0.002 0.000 0.308 11 V C -1.114 175.012 176.094 0.053 0.000 1.214 11 V CA -0.930 61.476 62.300 0.176 0.000 1.053 11 V CB 2.217 34.108 31.823 0.114 0.000 1.069 11 V HN 0.415 nan 8.190 nan 0.000 0.441 12 F N 1.384 121.567 119.950 0.389 0.000 2.415 12 F HA 0.846 5.374 4.527 0.001 0.000 0.348 12 F C 0.722 176.738 175.800 0.359 0.000 1.119 12 F CA 0.007 58.222 58.000 0.358 0.000 1.069 12 F CB 1.726 40.915 39.000 0.316 0.000 1.124 12 F HN 0.902 nan 8.300 nan 0.000 0.472 13 A N 3.534 126.630 122.820 0.460 0.000 2.318 13 A HA 0.684 5.005 4.320 0.002 0.000 0.324 13 A C -0.788 177.055 177.584 0.432 0.000 1.170 13 A CA -0.854 51.400 52.037 0.360 0.000 0.810 13 A CB 1.069 20.111 19.000 0.070 0.000 1.198 13 A HN 0.570 nan 8.150 nan 0.000 0.484 14 K N 2.731 123.326 120.400 0.326 0.000 2.240 14 K HA 0.662 4.983 4.320 0.002 0.000 0.271 14 K C -0.715 175.974 176.600 0.148 0.000 1.018 14 K CA 0.121 56.486 56.287 0.129 0.000 0.874 14 K CB 0.468 32.969 32.500 0.002 0.000 1.098 14 K HN 0.740 nan 8.250 nan 0.000 0.458 15 M N 2.863 122.538 119.600 0.124 0.000 2.591 15 M HA 0.356 4.837 4.480 0.002 0.000 0.306 15 M C -0.376 176.005 176.300 0.135 0.000 1.190 15 M CA -1.125 54.242 55.300 0.112 0.000 0.889 15 M CB 2.050 34.669 32.600 0.032 0.000 1.728 15 M HN 0.452 nan 8.290 nan 0.000 0.458 16 K N 0.583 121.042 120.400 0.099 0.000 2.451 16 K HA 0.214 4.535 4.320 0.002 0.000 0.280 16 K C 0.881 177.486 176.600 0.008 0.000 1.020 16 K CA 1.480 57.794 56.287 0.045 0.000 1.008 16 K CB 0.211 32.725 32.500 0.025 0.000 0.917 16 K HN 0.896 nan 8.250 nan 0.000 0.478 17 G N 2.778 111.498 108.800 -0.133 0.000 2.175 17 G HA2 -0.257 3.703 3.960 0.002 0.000 0.244 17 G HA3 -0.257 3.703 3.960 0.002 0.000 0.244 17 G C -0.805 173.689 174.900 -0.676 0.000 0.982 17 G CA 0.219 45.069 45.100 -0.418 0.000 0.641 17 G HN 0.593 nan 8.290 nan 0.000 0.527 18 Y N 0.810 121.094 120.300 -0.027 0.000 2.512 18 Y HA 0.612 5.162 4.550 0.001 0.000 0.348 18 Y C -2.029 173.906 175.900 0.058 0.000 0.990 18 Y CA -2.301 55.826 58.100 0.046 0.000 1.033 18 Y CB 1.915 40.392 38.460 0.028 0.000 1.259 18 Y HN -0.039 nan 8.280 nan 0.000 0.461 19 P HA 0.023 nan 4.420 nan 0.000 0.270 19 P C -0.932 176.531 177.300 0.271 0.000 1.223 19 P CA -0.112 63.083 63.100 0.159 0.000 0.785 19 P CB 0.534 32.223 31.700 -0.018 0.000 0.923 20 H N -0.093 119.002 119.070 0.043 0.000 3.157 20 H HA -0.014 4.543 4.556 0.001 0.000 0.299 20 H C -0.229 175.404 175.328 0.509 0.000 0.961 20 H CA 1.035 57.091 56.048 0.013 0.000 1.428 20 H CB -0.195 29.028 29.762 -0.898 0.000 1.459 20 H HN 0.423 nan 8.280 nan 0.000 0.566 21 W N 6.077 127.716 121.300 0.565 0.000 2.587 21 W HA 0.235 4.895 4.660 0.000 0.000 0.324 21 W C -2.693 174.074 176.519 0.413 0.000 1.040 21 W CA -2.925 54.773 57.345 0.589 0.000 1.222 21 W CB 2.015 31.767 29.460 0.486 0.000 1.381 21 W HN 0.459 nan 8.180 nan 0.000 0.483 22 P HA 0.173 nan 4.420 nan 0.000 0.263 22 P C -0.744 176.744 177.300 0.313 0.000 1.195 22 P CA 0.710 63.780 63.100 -0.049 0.000 0.762 22 P CB 1.024 32.574 31.700 -0.251 0.000 0.799 23 A N 3.810 126.709 122.820 0.132 0.000 2.581 23 A HA 0.789 5.110 4.320 0.002 0.000 0.290 23 A C -0.785 176.710 177.584 -0.149 0.000 1.119 23 A CA -0.818 51.099 52.037 -0.199 0.000 0.670 23 A CB 1.732 20.446 19.000 -0.476 0.000 1.280 23 A HN 0.644 nan 8.150 nan 0.000 0.425 24 R N 0.087 120.394 120.500 -0.321 0.000 2.837 24 R HA 0.736 5.076 4.340 0.002 0.000 0.271 24 R C -1.312 174.913 176.300 -0.125 0.000 0.993 24 R CA -0.830 55.206 56.100 -0.107 0.000 0.931 24 R CB 0.953 31.249 30.300 -0.007 0.000 1.206 24 R HN 0.450 nan 8.270 nan 0.000 0.474 25 I N 2.219 122.759 120.570 -0.051 0.000 2.416 25 I HA 0.168 4.339 4.170 0.002 0.000 0.288 25 I C -0.013 176.118 176.117 0.024 0.000 1.051 25 I CA -0.093 61.190 61.300 -0.029 0.000 1.375 25 I CB 0.512 38.503 38.000 -0.015 0.000 1.407 25 I HN 0.618 nan 8.210 nan 0.000 0.516 26 D N 4.331 124.752 120.400 0.035 0.000 2.340 26 D HA 0.237 4.878 4.640 0.002 0.000 0.251 26 D C -0.090 176.251 176.300 0.067 0.000 1.080 26 D CA -0.165 53.853 54.000 0.031 0.000 0.971 26 D CB 1.183 41.998 40.800 0.024 0.000 1.137 26 D HN 0.420 nan 8.370 nan 0.000 0.475 36 P HA 0.346 nan 4.420 nan 0.000 0.270 36 P C -2.483 174.667 177.300 -0.250 0.000 1.223 36 P CA -0.820 62.092 63.100 -0.313 0.000 0.785 36 P CB -0.755 30.807 31.700 -0.230 0.000 0.923 37 P HA -0.104 nan 4.420 nan 0.000 0.263 37 P C 0.439 177.654 177.300 -0.141 0.000 1.175 37 P CA 0.764 63.777 63.100 -0.144 0.000 0.761 37 P CB -0.033 31.610 31.700 -0.095 0.000 0.794 38 N N 0.447 119.049 118.700 -0.164 0.000 2.681 38 N HA -0.222 4.519 4.740 0.002 0.000 0.250 38 N C -0.660 174.743 175.510 -0.178 0.000 1.133 38 N CA 1.307 54.265 53.050 -0.152 0.000 0.732 38 N CB -0.769 37.697 38.487 -0.036 0.000 1.107 38 N HN 0.475 nan 8.380 nan 0.000 0.559 39 K N -0.402 119.833 120.400 -0.275 0.000 2.281 39 K HA 0.437 4.758 4.320 0.002 0.000 0.242 39 K C -0.806 175.588 176.600 -0.344 0.000 0.971 39 K CA -0.569 55.612 56.287 -0.176 0.000 0.834 39 K CB 1.268 33.724 32.500 -0.074 0.000 1.181 39 K HN 0.011 nan 8.250 nan 0.000 0.435 40 Y N 0.603 120.937 120.300 0.058 0.000 2.524 40 Y HA 0.298 4.849 4.550 0.001 0.000 0.344 40 Y C -2.167 173.875 175.900 0.236 0.000 1.012 40 Y CA -2.536 55.615 58.100 0.086 0.000 1.068 40 Y CB 1.519 39.970 38.460 -0.015 0.000 1.249 40 Y HN 0.396 nan 8.280 nan 0.000 0.468 41 P HA 0.158 nan 4.420 nan 0.000 0.282 41 P C -0.839 176.506 177.300 0.076 0.000 1.274 41 P CA 0.182 63.461 63.100 0.297 0.000 0.770 41 P CB 0.616 32.486 31.700 0.284 0.000 0.867 42 I N 4.496 125.022 120.570 -0.073 0.000 2.412 42 I HA 0.361 4.532 4.170 0.002 0.000 0.296 42 I C -0.065 175.874 176.117 -0.295 0.000 0.987 42 I CA -1.013 60.132 61.300 -0.258 0.000 1.180 42 I CB 0.742 38.475 38.000 -0.446 0.000 1.340 42 I HN 0.283 nan 8.210 nan 0.000 0.455 43 F N 6.601 126.257 119.950 -0.490 0.000 2.426 43 F HA 0.542 5.070 4.527 0.001 0.000 0.348 43 F C -0.954 174.443 175.800 -0.672 0.000 1.124 43 F CA -0.715 57.014 58.000 -0.453 0.000 1.008 43 F CB 0.876 39.657 39.000 -0.365 0.000 1.139 43 F HN 0.176 nan 8.300 nan 0.000 0.452 44 F N 6.665 126.062 119.950 -0.920 0.000 2.411 44 F HA 0.348 4.876 4.527 0.002 0.000 0.355 44 F C -0.198 175.127 175.800 -0.792 0.000 1.117 44 F CA -0.411 57.182 58.000 -0.679 0.000 1.139 44 F CB 0.337 38.940 39.000 -0.662 0.000 1.120 44 F HN 0.265 nan 8.300 nan 0.000 0.493 45 F N 1.476 121.393 119.950 -0.055 0.000 2.490 45 F HA 0.404 4.931 4.527 0.001 0.000 0.336 45 F C 1.478 177.293 175.800 0.024 0.000 1.178 45 F CA 0.821 58.796 58.000 -0.043 0.000 1.301 45 F CB 0.240 39.211 39.000 -0.048 0.000 1.175 45 F HN 0.716 nan 8.300 nan 0.000 0.593 46 G N 0.479 109.334 108.800 0.091 0.000 4.039 46 G HA2 -0.410 3.551 3.960 0.002 0.000 0.220 46 G HA3 -0.410 3.551 3.960 0.002 0.000 0.220 46 G C 1.233 175.843 174.900 -0.483 0.000 1.391 46 G CA 0.738 45.789 45.100 -0.081 0.000 0.920 46 G HN 0.937 nan 8.290 nan 0.000 0.599 47 T N -2.286 112.086 114.554 -0.304 0.000 3.043 47 T HA 0.209 4.560 4.350 0.002 0.000 0.263 47 T C 1.213 175.630 174.700 -0.472 0.000 1.094 47 T CA 1.457 63.325 62.100 -0.387 0.000 1.127 47 T CB -0.448 68.186 68.868 -0.390 0.000 0.905 47 T HN 1.490 nan 8.240 nan 0.000 0.490 48 H N 0.953 119.836 119.070 -0.312 0.000 2.899 48 H HA -0.112 4.445 4.556 0.001 0.000 0.282 48 H C -0.096 174.992 175.328 -0.400 0.000 1.198 48 H CA 0.452 56.221 56.048 -0.464 0.000 1.140 48 H CB -2.239 27.556 29.762 0.056 0.000 1.317 48 H HN 0.595 nan 8.280 nan 0.000 0.375 49 E N 1.245 121.231 120.200 -0.358 0.000 2.345 49 E HA 0.379 4.730 4.350 0.002 0.000 0.259 49 E C 0.721 177.229 176.600 -0.152 0.000 1.117 49 E CA 0.163 56.414 56.400 -0.248 0.000 0.913 49 E CB 1.013 30.484 29.700 -0.382 0.000 1.057 49 E HN 0.361 nan 8.360 nan 0.000 0.432 50 T N -1.849 112.655 114.554 -0.083 0.000 2.908 50 T HA 0.831 5.182 4.350 0.002 0.000 0.290 50 T C -0.631 174.022 174.700 -0.078 0.000 1.034 50 T CA -0.889 61.175 62.100 -0.059 0.000 1.010 50 T CB 1.833 70.638 68.868 -0.105 0.000 1.068 50 T HN 0.537 nan 8.240 nan 0.000 0.481 51 A N 0.971 123.738 122.820 -0.088 0.000 2.588 51 A HA 0.772 5.093 4.320 0.002 0.000 0.290 51 A C -1.974 175.461 177.584 -0.248 0.000 1.136 51 A CA -0.976 50.982 52.037 -0.132 0.000 0.681 51 A CB 1.107 20.176 19.000 0.114 0.000 1.282 51 A HN 0.664 nan 8.150 nan 0.000 0.421 52 F N 0.613 120.593 119.950 0.050 0.000 2.388 52 F HA 0.680 5.209 4.527 0.002 0.000 0.358 52 F C -0.078 175.748 175.800 0.042 0.000 1.122 52 F CA -0.568 57.451 58.000 0.033 0.000 1.056 52 F CB 1.376 40.384 39.000 0.014 0.000 1.155 52 F HN 0.356 nan 8.300 nan 0.000 0.461 53 L N 2.237 123.600 121.223 0.235 0.000 2.370 53 L HA 0.783 5.124 4.340 0.002 0.000 0.266 53 L C 0.473 177.434 176.870 0.153 0.000 1.002 53 L CA -1.048 53.885 54.840 0.154 0.000 0.818 53 L CB 2.188 44.310 42.059 0.105 0.000 1.325 53 L HN 0.674 nan 8.230 nan 0.000 0.418 54 G N 0.467 109.339 108.800 0.119 0.000 2.528 54 G HA2 0.419 4.380 3.960 0.002 0.000 0.289 54 G HA3 0.419 4.380 3.960 0.002 0.000 0.289 54 G C -2.146 172.813 174.900 0.099 0.000 1.192 54 G CA -1.133 44.045 45.100 0.130 0.000 0.921 54 G HN 0.432 nan 8.290 nan 0.000 0.512 55 P HA -0.065 nan 4.420 nan 0.000 0.222 55 P C 1.649 178.963 177.300 0.022 0.000 1.147 55 P CA 1.122 64.292 63.100 0.117 0.000 0.790 55 P CB 0.158 32.040 31.700 0.303 0.000 0.780 56 K N -0.594 119.822 120.400 0.027 0.000 2.280 56 K HA -0.115 4.206 4.320 0.002 0.000 0.202 56 K C 0.639 177.205 176.600 -0.055 0.000 1.047 56 K CA 1.470 57.749 56.287 -0.012 0.000 0.942 56 K CB -0.479 32.047 32.500 0.042 0.000 0.739 56 K HN 0.042 nan 8.250 nan 0.000 0.457 57 D N 0.734 121.132 120.400 -0.002 0.000 2.402 57 D HA 0.184 4.825 4.640 0.002 0.000 0.216 57 D C -0.326 176.044 176.300 0.118 0.000 1.128 57 D CA 0.107 54.179 54.000 0.120 0.000 0.833 57 D CB 0.428 41.313 40.800 0.141 0.000 0.971 57 D HN 0.182 nan 8.370 nan 0.000 0.503 58 L N 0.793 121.937 121.223 -0.132 0.000 2.319 58 L HA 0.420 4.761 4.340 0.002 0.000 0.281 58 L C -0.832 175.993 176.870 -0.075 0.000 1.005 58 L CA -0.682 54.093 54.840 -0.108 0.000 0.828 58 L CB 1.176 42.912 42.059 -0.538 0.000 1.227 58 L HN -0.269 nan 8.230 nan 0.000 0.415 59 F N 3.437 123.558 119.950 0.285 0.000 2.449 59 F HA 0.453 4.981 4.527 0.002 0.000 0.342 59 F C -2.048 174.007 175.800 0.426 0.000 1.127 59 F CA -2.471 55.762 58.000 0.387 0.000 0.975 59 F CB 1.555 40.831 39.000 0.459 0.000 1.146 59 F HN 0.243 nan 8.300 nan 0.000 0.444 60 P HA -0.095 nan 4.420 nan 0.000 0.264 60 P C 0.246 177.818 177.300 0.454 0.000 1.193 60 P CA 0.317 63.667 63.100 0.418 0.000 0.763 60 P CB 0.379 32.238 31.700 0.265 0.000 0.810 61 Y N 4.190 124.645 120.300 0.258 0.000 2.114 61 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 61 Y C 2.401 178.449 175.900 0.247 0.000 1.143 61 Y CA 2.932 61.155 58.100 0.205 0.000 1.135 61 Y CB -1.151 37.298 38.460 -0.017 0.000 0.980 61 Y HN 0.439 nan 8.280 nan 0.000 0.499 62 D N 0.379 120.808 120.400 0.048 0.000 2.117 62 D HA -0.219 4.422 4.640 0.002 0.000 0.197 62 D C 2.162 178.434 176.300 -0.047 0.000 0.987 62 D CA 1.670 55.619 54.000 -0.085 0.000 0.829 62 D CB -0.766 40.064 40.800 0.049 0.000 0.961 62 D HN 0.501 nan 8.370 nan 0.000 0.460 63 K N -0.816 119.617 120.400 0.054 0.000 2.097 63 K HA -0.067 4.254 4.320 0.002 0.000 0.206 63 K C 1.377 177.994 176.600 0.029 0.000 1.049 63 K CA 1.617 57.937 56.287 0.056 0.000 0.933 63 K CB -0.214 32.354 32.500 0.112 0.000 0.717 63 K HN 0.506 nan 8.250 nan 0.000 0.442 64 C N 1.200 120.559 119.300 0.099 0.000 3.183 64 C HA 0.200 4.661 4.460 0.002 0.000 0.285 64 C C 1.707 176.632 174.990 -0.108 0.000 1.313 64 C CA -0.567 58.457 59.018 0.010 0.000 1.711 64 C CB -0.162 27.746 27.740 0.279 0.000 2.135 64 C HN 0.516 nan 8.230 nan 0.000 0.651 65 K N 1.518 121.910 120.400 -0.013 0.000 2.283 65 K HA -0.072 4.249 4.320 0.002 0.000 0.202 65 K C 1.282 177.813 176.600 -0.115 0.000 1.048 65 K CA 2.020 58.312 56.287 0.007 0.000 0.948 65 K CB -0.496 31.795 32.500 -0.349 0.000 0.742 65 K HN 0.486 nan 8.250 nan 0.000 0.458 66 D N 2.342 122.641 120.400 -0.168 0.000 2.183 66 D HA -0.115 4.526 4.640 0.002 0.000 0.203 66 D C 1.960 178.121 176.300 -0.232 0.000 0.969 66 D CA 1.204 55.108 54.000 -0.160 0.000 0.842 66 D CB -0.209 40.508 40.800 -0.139 0.000 0.957 66 D HN 0.407 nan 8.370 nan 0.000 0.484 67 K N -1.635 118.526 120.400 -0.399 0.000 2.067 67 K HA -0.001 4.320 4.320 0.002 0.000 0.203 67 K C 1.351 177.601 176.600 -0.582 0.000 1.048 67 K CA 0.766 56.707 56.287 -0.576 0.000 0.954 67 K CB 0.041 31.985 32.500 -0.926 0.000 0.737 67 K HN 0.464 nan 8.250 nan 0.000 0.444 68 Y N -0.927 119.050 120.300 -0.539 0.000 2.458 68 Y HA 0.263 4.814 4.550 0.001 0.000 0.254 68 Y C 1.482 177.098 175.900 -0.473 0.000 1.120 68 Y CA 0.025 57.677 58.100 -0.746 0.000 1.282 68 Y CB 0.450 38.029 38.460 -1.468 0.000 1.109 68 Y HN 0.030 nan 8.280 nan 0.000 0.526 69 G N 1.077 109.827 108.800 -0.084 0.000 3.882 69 G HA2 0.208 4.169 3.960 0.002 0.000 0.283 69 G HA3 0.208 4.169 3.960 0.002 0.000 0.283 69 G C 0.025 175.062 174.900 0.228 0.000 1.283 69 G CA -0.370 44.916 45.100 0.310 0.000 1.402 69 G HN 0.078 nan 8.290 nan 0.000 0.618 70 K N 1.011 121.538 120.400 0.211 0.000 2.270 70 K HA 0.387 4.708 4.320 0.002 0.000 0.255 70 K C -2.621 174.105 176.600 0.209 0.000 0.936 70 K CA -1.862 54.512 56.287 0.145 0.000 0.809 70 K CB 2.270 34.793 32.500 0.038 0.000 1.131 70 K HN -0.047 nan 8.250 nan 0.000 0.427 71 P HA -0.063 nan 4.420 nan 0.000 0.265 71 P C -1.068 176.241 177.300 0.016 0.000 1.187 71 P CA 0.114 63.319 63.100 0.176 0.000 0.766 71 P CB 0.420 32.187 31.700 0.112 0.000 0.820 72 N N -0.134 118.527 118.700 -0.066 0.000 3.157 72 N HA 0.549 5.290 4.740 0.002 0.000 0.291 72 N C 0.059 175.519 175.510 -0.083 0.000 1.515 72 N CA -0.851 52.090 53.050 -0.182 0.000 0.807 72 N CB 0.100 38.326 38.487 -0.436 0.000 1.672 72 N HN 0.084 nan 8.380 nan 0.000 0.592 73 K N -0.701 119.653 120.400 -0.076 0.000 2.417 73 K HA 0.223 4.544 4.320 0.002 0.000 0.196 73 K C 0.239 176.856 176.600 0.028 0.000 1.023 73 K CA 0.077 56.357 56.287 -0.012 0.000 1.122 73 K CB -0.681 31.811 32.500 -0.012 0.000 0.850 73 K HN 0.399 nan 8.250 nan 0.000 0.521 74 R N 1.346 121.864 120.500 0.029 0.000 2.340 74 R HA 0.154 4.495 4.340 0.002 0.000 0.300 74 R C -0.201 176.256 176.300 0.262 0.000 1.069 74 R CA -0.591 55.612 56.100 0.171 0.000 0.984 74 R CB 0.704 31.173 30.300 0.282 0.000 1.003 74 R HN 0.390 nan 8.270 nan 0.000 0.459 75 K N 1.033 121.580 120.400 0.245 0.000 2.453 75 K HA 0.010 4.331 4.320 0.002 0.000 0.280 75 K C 0.763 177.564 176.600 0.336 0.000 1.045 75 K CA 1.348 57.764 56.287 0.215 0.000 1.059 75 K CB 0.000 32.579 32.500 0.131 0.000 0.901 75 K HN 0.811 nan 8.250 nan 0.000 0.475 76 G N 4.131 113.093 108.800 0.270 0.000 2.234 76 G HA2 -0.312 3.649 3.960 0.002 0.000 0.235 76 G HA3 -0.312 3.649 3.960 0.002 0.000 0.235 76 G C 0.506 175.606 174.900 0.333 0.000 0.997 76 G CA 0.204 45.479 45.100 0.291 0.000 0.623 76 G HN 0.673 nan 8.290 nan 0.000 0.514 77 F N 2.255 122.240 119.950 0.059 0.000 2.113 77 F HA 0.045 4.573 4.527 0.001 0.000 0.297 77 F C 2.355 178.037 175.800 -0.197 0.000 1.103 77 F CA 2.277 60.013 58.000 -0.440 0.000 1.248 77 F CB -0.105 38.505 39.000 -0.649 0.000 0.999 77 F HN 0.176 nan 8.300 nan 0.000 0.475 78 N N 0.091 118.866 118.700 0.125 0.000 2.244 78 N HA -0.163 4.578 4.740 0.002 0.000 0.183 78 N C 1.985 177.527 175.510 0.053 0.000 1.016 78 N CA 1.235 54.340 53.050 0.091 0.000 0.866 78 N CB -0.832 37.732 38.487 0.130 0.000 0.980 78 N HN 0.364 nan 8.380 nan 0.000 0.430 79 E N 0.492 120.727 120.200 0.059 0.000 2.110 79 E HA -0.065 4.286 4.350 0.002 0.000 0.193 79 E C 2.061 178.723 176.600 0.103 0.000 0.988 79 E CA 1.159 57.614 56.400 0.092 0.000 0.804 79 E CB -0.905 28.836 29.700 0.068 0.000 0.745 79 E HN 0.554 nan 8.360 nan 0.000 0.458 80 G N 0.587 109.385 108.800 -0.004 0.000 2.440 80 G HA2 -0.208 3.752 3.960 0.002 0.000 0.218 80 G HA3 -0.208 3.752 3.960 0.002 0.000 0.218 80 G C 1.683 176.460 174.900 -0.205 0.000 1.154 80 G CA 1.032 46.109 45.100 -0.040 0.000 0.767 80 G HN 0.482 nan 8.290 nan 0.000 0.552 81 L N -1.441 119.616 121.223 -0.278 0.000 2.046 81 L HA -0.038 4.303 4.340 0.002 0.000 0.208 81 L C 2.601 179.406 176.870 -0.108 0.000 1.077 81 L CA 1.248 55.966 54.840 -0.203 0.000 0.747 81 L CB -0.366 41.624 42.059 -0.114 0.000 0.896 81 L HN 0.461 nan 8.230 nan 0.000 0.432 82 W N 1.390 122.600 121.300 -0.151 0.000 2.355 82 W HA -0.201 4.461 4.660 0.004 0.000 0.309 82 W C 2.431 178.845 176.519 -0.174 0.000 1.206 82 W CA 1.725 59.004 57.345 -0.109 0.000 1.284 82 W CB 0.029 29.463 29.460 -0.044 0.000 1.145 82 W HN 0.084 nan 8.180 nan 0.000 0.502 83 E N 0.100 120.339 120.200 0.066 0.000 2.051 83 E HA -0.269 4.082 4.350 0.002 0.000 0.192 83 E C 2.171 178.279 176.600 -0.820 0.000 0.991 83 E CA 1.646 57.932 56.400 -0.191 0.000 0.799 83 E CB -0.571 29.089 29.700 -0.067 0.000 0.748 83 E HN 0.390 nan 8.360 nan 0.000 0.449 84 I N 0.893 120.797 120.570 -1.110 0.000 2.493 84 I HA -0.288 3.883 4.170 0.002 0.000 0.254 84 I C 2.083 177.684 176.117 -0.858 0.000 1.160 84 I CA 1.183 61.695 61.300 -1.314 0.000 1.445 84 I CB 0.126 37.409 38.000 -1.196 0.000 1.086 84 I HN 0.119 nan 8.210 nan 0.000 0.433 85 Q N -0.100 119.327 119.800 -0.622 0.000 2.123 85 Q HA -0.069 4.272 4.340 0.002 0.000 0.196 85 Q C 1.651 177.345 176.000 -0.509 0.000 0.958 85 Q CA 1.221 56.763 55.803 -0.435 0.000 0.841 85 Q CB 0.096 28.641 28.738 -0.322 0.000 0.915 85 Q HN 0.565 nan 8.270 nan 0.000 0.455 86 N N -0.226 118.018 118.700 -0.762 0.000 2.414 86 N HA 0.005 4.746 4.740 0.002 0.000 0.177 86 N C 0.110 175.301 175.510 -0.532 0.000 1.062 86 N CA 0.375 52.944 53.050 -0.802 0.000 0.890 86 N CB 0.632 38.149 38.487 -1.617 0.000 1.070 86 N HN 0.023 nan 8.380 nan 0.000 0.454 87 N N 0.200 118.627 118.700 -0.455 0.000 2.679 87 N HA 0.130 4.871 4.740 0.002 0.000 0.240 87 N C -2.362 173.081 175.510 -0.111 0.000 1.537 87 N CA -0.925 52.015 53.050 -0.183 0.000 0.793 87 N CB 0.972 39.455 38.487 -0.008 0.000 1.391 87 N HN -0.049 nan 8.380 nan 0.000 0.524 88 P HA -0.028 nan 4.420 nan 0.000 0.226 88 P C 0.268 177.539 177.300 -0.048 0.000 1.153 88 P CA 1.049 63.922 63.100 -0.377 0.000 0.777 88 P CB 0.291 31.580 31.700 -0.685 0.000 0.794 89 H N -0.937 118.212 119.070 0.133 0.000 2.542 89 H HA 0.456 5.013 4.556 0.002 0.000 0.283 89 H C 0.918 176.258 175.328 0.020 0.000 1.059 89 H CA -0.600 55.499 56.048 0.084 0.000 1.162 89 H CB 0.049 29.823 29.762 0.021 0.000 1.539 89 H HN 0.095 nan 8.280 nan 0.000 0.543 90 A N 0.931 123.800 122.820 0.081 0.000 2.332 90 A HA 0.258 4.579 4.320 0.002 0.000 0.258 90 A C 0.641 178.039 177.584 -0.309 0.000 1.087 90 A CA -0.249 51.678 52.037 -0.184 0.000 0.802 90 A CB 0.411 19.171 19.000 -0.400 0.000 1.042 90 A HN 0.251 nan 8.150 nan 0.000 0.489 91 S N -0.233 115.276 115.700 -0.319 0.000 2.488 91 S HA 0.292 4.763 4.470 0.002 0.000 0.278 91 S C -0.248 174.083 174.600 -0.448 0.000 1.259 91 S CA -0.050 57.975 58.200 -0.292 0.000 1.061 91 S CB -0.362 62.731 63.200 -0.179 0.000 0.910 91 S HN 0.514 nan 8.310 nan 0.000 0.491 92 Y N 3.110 123.291 120.300 -0.199 0.000 2.467 92 Y HA 0.202 4.752 4.550 0.001 0.000 0.250 92 Y C 1.647 177.464 175.900 -0.138 0.000 1.155 92 Y CA -0.076 57.907 58.100 -0.194 0.000 1.249 92 Y CB -0.071 38.267 38.460 -0.204 0.000 1.146 92 Y HN 0.732 nan 8.280 nan 0.000 0.524 93 S N 0.000 115.703 115.700 0.004 0.000 2.498 93 S HA 0.000 4.471 4.470 0.002 0.000 0.327 93 S CA 0.000 58.223 58.200 0.038 0.000 1.107 93 S CB 0.000 63.203 63.200 0.006 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517