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 1xed_1_C DATA FIRST_RESID 3 DATA SEQUENCE PIFGPEEVNS VEGNSVSITc YYPPTSVNRH TRKYWcRQXX XXXcITLISS DATA SEQUENCE EGYVSSKYAG RANLTNFPEN GTFVVNIAQL SQDDSGRYKc GLGINSRGLS DATA SEQUENCE FDVSLEVLEH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.411 177.300 0.185 0.000 1.155 3 P CA 0.000 63.185 63.100 0.141 0.000 0.800 3 P CB 0.000 31.777 31.700 0.128 0.000 0.726 4 I N 1.484 122.175 120.570 0.202 0.000 2.359 4 I HA 0.473 4.643 4.170 0.000 0.000 0.284 4 I C -0.835 175.334 176.117 0.087 0.000 1.018 4 I CA -0.936 60.486 61.300 0.204 0.000 1.173 4 I CB 1.206 39.349 38.000 0.238 0.000 1.326 4 I HN -0.062 nan 8.210 nan 0.000 0.462 5 F N 6.066 125.895 119.950 -0.203 0.000 2.507 5 F HA 0.963 5.490 4.527 0.001 0.000 0.327 5 F C 0.105 175.494 175.800 -0.684 0.000 1.068 5 F CA -0.384 57.246 58.000 -0.617 0.000 0.965 5 F CB 1.895 40.687 39.000 -0.347 0.000 1.192 5 F HN 0.499 nan 8.300 nan 0.000 0.476 6 G N 2.656 110.270 108.800 -1.977 0.000 2.570 6 G HA2 0.480 4.440 3.960 0.000 0.000 0.310 6 G HA3 0.480 4.440 3.960 0.000 0.000 0.310 6 G C -3.405 171.153 174.900 -0.569 0.000 1.266 6 G CA -1.078 43.218 45.100 -1.340 0.000 0.825 6 G HN 0.451 nan 8.290 nan 0.000 0.483 7 P HA 0.383 nan 4.420 nan 0.000 0.286 7 P C 0.154 177.691 177.300 0.395 0.000 1.321 7 P CA -0.153 63.042 63.100 0.158 0.000 0.790 7 P CB 1.809 33.552 31.700 0.073 0.000 0.897 8 E N 2.435 122.899 120.200 0.440 0.000 2.160 8 E HA -0.155 4.195 4.350 0.000 0.000 0.195 8 E C -0.062 176.645 176.600 0.178 0.000 0.991 8 E CA 1.273 57.865 56.400 0.320 0.000 0.810 8 E CB 0.308 30.162 29.700 0.257 0.000 0.742 8 E HN 0.562 nan 8.360 nan 0.000 0.466 9 E N -0.870 119.430 120.200 0.167 0.000 2.308 9 E HA 0.410 4.760 4.350 0.000 0.000 0.275 9 E C -1.607 175.062 176.600 0.115 0.000 0.890 9 E CA -0.660 55.816 56.400 0.127 0.000 0.754 9 E CB 2.839 32.598 29.700 0.097 0.000 1.207 9 E HN -0.183 nan 8.360 nan 0.000 0.426 10 V N 2.612 122.593 119.914 0.110 0.000 2.577 10 V HA 0.397 4.517 4.120 0.000 0.000 0.303 10 V C -0.754 175.385 176.094 0.077 0.000 1.042 10 V CA -1.023 61.327 62.300 0.083 0.000 0.872 10 V CB 1.746 33.614 31.823 0.075 0.000 0.998 10 V HN 0.616 nan 8.190 nan 0.000 0.423 11 N N 2.392 121.127 118.700 0.059 0.000 2.314 11 N HA 0.740 5.480 4.740 0.000 0.000 0.304 11 N C -0.589 174.947 175.510 0.043 0.000 1.073 11 N CA -0.346 52.738 53.050 0.056 0.000 0.822 11 N CB 2.339 40.856 38.487 0.050 0.000 1.280 11 N HN 0.658 nan 8.380 nan 0.000 0.489 12 S N -0.014 115.714 115.700 0.046 0.000 2.705 12 S HA 0.650 5.121 4.470 0.000 0.000 0.280 12 S C -1.538 173.090 174.600 0.046 0.000 1.174 12 S CA -0.541 57.680 58.200 0.036 0.000 0.823 12 S CB 1.076 64.291 63.200 0.024 0.000 1.162 12 S HN 0.154 nan 8.310 nan 0.000 0.487 13 V N 2.073 122.013 119.914 0.042 0.000 2.555 13 V HA 0.487 4.607 4.120 0.000 0.000 0.302 13 V C 0.105 176.231 176.094 0.053 0.000 1.038 13 V CA -0.810 61.527 62.300 0.063 0.000 0.887 13 V CB 1.479 33.342 31.823 0.065 0.000 0.991 13 V HN 0.961 nan 8.190 nan 0.000 0.434 14 E N 2.308 122.554 120.200 0.077 0.000 2.529 14 E HA 0.271 4.622 4.350 0.000 0.000 0.259 14 E C 1.229 177.783 176.600 -0.076 0.000 0.966 14 E CA 1.349 57.744 56.400 -0.009 0.000 0.937 14 E CB 0.215 29.887 29.700 -0.046 0.000 0.923 14 E HN 1.082 nan 8.360 nan 0.000 0.468 15 G N 3.485 112.233 108.800 -0.087 0.000 2.232 15 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 15 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 15 G C 0.176 175.049 174.900 -0.045 0.000 0.996 15 G CA 0.040 45.091 45.100 -0.082 0.000 0.626 15 G HN 0.562 nan 8.290 nan 0.000 0.509 16 N N 0.439 119.122 118.700 -0.029 0.000 2.448 16 N HA 0.708 5.449 4.740 0.000 0.000 0.274 16 N C -0.047 175.440 175.510 -0.039 0.000 1.239 16 N CA 0.224 53.259 53.050 -0.025 0.000 0.982 16 N CB 1.028 39.509 38.487 -0.010 0.000 1.199 16 N HN 0.232 nan 8.380 nan 0.000 0.576 17 S N -0.494 115.180 115.700 -0.043 0.000 2.532 17 S HA 0.653 5.123 4.470 0.000 0.000 0.301 17 S C -0.782 173.782 174.600 -0.060 0.000 1.083 17 S CA -0.683 57.480 58.200 -0.062 0.000 1.025 17 S CB 2.038 65.199 63.200 -0.064 0.000 1.056 17 S HN 0.286 nan 8.310 nan 0.000 0.494 18 V N 1.617 121.482 119.914 -0.082 0.000 3.007 18 V HA 0.758 4.879 4.120 0.000 0.000 0.311 18 V C -1.177 174.841 176.094 -0.127 0.000 1.120 18 V CA -0.360 61.890 62.300 -0.084 0.000 0.980 18 V CB 2.573 34.356 31.823 -0.067 0.000 1.033 18 V HN 0.896 nan 8.190 nan 0.000 0.429 19 S N 5.346 120.971 115.700 -0.126 0.000 2.532 19 S HA 0.711 5.181 4.470 0.000 0.000 0.299 19 S C -0.865 173.618 174.600 -0.196 0.000 1.105 19 S CA -0.387 57.713 58.200 -0.167 0.000 1.018 19 S CB 1.351 64.478 63.200 -0.121 0.000 1.021 19 S HN 0.556 nan 8.310 nan 0.000 0.483 20 I N 2.557 122.946 120.570 -0.302 0.000 2.418 20 I HA 0.352 4.523 4.170 0.000 0.000 0.287 20 I C -0.410 175.475 176.117 -0.386 0.000 1.008 20 I CA -0.450 60.651 61.300 -0.331 0.000 1.104 20 I CB 1.965 39.687 38.000 -0.463 0.000 1.264 20 I HN 0.423 nan 8.210 nan 0.000 0.438 21 T N 4.689 119.050 114.554 -0.322 0.000 2.771 21 T HA 0.395 4.746 4.350 0.000 0.000 0.281 21 T C -0.533 173.864 174.700 -0.506 0.000 0.982 21 T CA -0.339 61.516 62.100 -0.409 0.000 0.978 21 T CB 0.989 69.704 68.868 -0.255 0.000 0.930 21 T HN 0.510 nan 8.240 nan 0.000 0.447 22 c N 3.508 121.645 118.600 -0.772 0.000 2.417 22 c HA 0.664 5.235 4.570 0.000 0.000 0.324 22 c C -0.769 173.004 174.090 -0.529 0.000 1.240 22 c CA -1.042 54.883 56.329 -0.673 0.000 1.632 22 c CB -0.125 41.909 42.510 -0.794 0.000 2.241 22 c HN 0.828 nan 8.230 nan 0.000 0.499 23 Y N 2.188 122.279 120.300 -0.348 0.000 2.420 23 Y HA 0.665 5.216 4.550 0.001 0.000 0.334 23 Y C 0.115 176.050 175.900 0.057 0.000 1.094 23 Y CA -0.506 57.514 58.100 -0.132 0.000 1.126 23 Y CB 0.859 39.323 38.460 0.007 0.000 1.217 23 Y HN 0.746 nan 8.280 nan 0.000 0.462 24 Y N -0.703 119.722 120.300 0.208 0.000 2.625 24 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 24 Y C -3.382 172.598 175.900 0.134 0.000 1.123 24 Y CA -4.004 54.192 58.100 0.160 0.000 1.046 24 Y CB 0.729 39.275 38.460 0.142 0.000 1.299 24 Y HN 0.275 nan 8.280 nan 0.000 0.464 25 P HA 0.159 nan 4.420 nan 0.000 0.270 25 P C -2.301 175.173 177.300 0.290 0.000 1.242 25 P CA -1.084 62.150 63.100 0.223 0.000 0.768 25 P CB 0.451 32.257 31.700 0.176 0.000 0.820 26 P HA -0.050 nan 4.420 nan 0.000 0.277 26 P C 0.092 177.478 177.300 0.143 0.000 1.617 26 P CA 0.188 63.375 63.100 0.144 0.000 0.829 26 P CB -0.613 31.101 31.700 0.023 0.000 1.774 27 T N -4.093 110.549 114.554 0.147 0.000 2.813 27 T HA 0.062 4.412 4.350 0.000 0.000 0.297 27 T C 1.521 176.262 174.700 0.070 0.000 1.036 27 T CA -0.012 62.140 62.100 0.087 0.000 1.044 27 T CB 0.793 69.699 68.868 0.063 0.000 0.993 27 T HN -0.018 nan 8.240 nan 0.000 0.535 28 S N 0.465 116.197 115.700 0.054 0.000 2.359 28 S HA -0.185 4.285 4.470 0.000 0.000 0.223 28 S C 2.134 176.706 174.600 -0.046 0.000 1.039 28 S CA 2.126 60.365 58.200 0.065 0.000 1.042 28 S CB -1.185 62.069 63.200 0.091 0.000 0.915 28 S HN 0.867 nan 8.310 nan 0.000 0.439 29 V N 1.080 120.916 119.914 -0.131 0.000 2.295 29 V HA -0.113 4.008 4.120 0.000 0.000 0.246 29 V C 2.220 177.999 176.094 -0.525 0.000 1.049 29 V CA 2.089 64.145 62.300 -0.407 0.000 1.024 29 V CB -1.406 30.314 31.823 -0.172 0.000 0.648 29 V HN 0.385 nan 8.190 nan 0.000 0.447 30 N N 1.041 119.595 118.700 -0.244 0.000 2.149 30 N HA -0.156 4.584 4.740 0.000 0.000 0.188 30 N C 1.961 177.310 175.510 -0.268 0.000 1.019 30 N CA 1.928 54.820 53.050 -0.264 0.000 0.857 30 N CB -0.530 37.894 38.487 -0.106 0.000 0.997 30 N HN 0.578 nan 8.380 nan 0.000 0.426 31 R N 0.263 120.728 120.500 -0.058 0.000 2.241 31 R HA -0.074 4.266 4.340 0.000 0.000 0.224 31 R C 0.730 177.064 176.300 0.057 0.000 1.101 31 R CA 0.984 57.140 56.100 0.094 0.000 0.995 31 R CB -0.245 30.154 30.300 0.164 0.000 0.870 31 R HN 0.641 nan 8.270 nan 0.000 0.463 32 H N -2.550 116.513 119.070 -0.011 0.000 2.665 32 H HA 0.279 4.835 4.556 0.000 0.000 0.248 32 H C -0.704 174.589 175.328 -0.058 0.000 1.175 32 H CA -0.463 55.570 56.048 -0.025 0.000 0.952 32 H CB 0.330 30.090 29.762 -0.003 0.000 1.883 32 H HN -0.224 nan 8.280 nan 0.000 0.623 33 T N 1.954 116.395 114.554 -0.189 0.000 2.829 33 T HA 0.186 4.536 4.350 0.000 0.000 0.282 33 T C 0.385 174.981 174.700 -0.173 0.000 0.990 33 T CA -0.750 61.248 62.100 -0.170 0.000 1.028 33 T CB 2.310 71.034 68.868 -0.241 0.000 0.951 33 T HN 0.393 nan 8.240 nan 0.000 0.460 34 R N 2.833 123.276 120.500 -0.095 0.000 2.478 34 R HA -0.054 4.287 4.340 0.000 0.000 0.281 34 R C -0.447 175.750 176.300 -0.172 0.000 0.939 34 R CA 0.507 56.560 56.100 -0.079 0.000 1.120 34 R CB 0.258 30.560 30.300 0.003 0.000 0.885 34 R HN 0.374 nan 8.270 nan 0.000 0.415 35 K N 5.150 125.398 120.400 -0.254 0.000 2.221 35 K HA 0.251 4.571 4.320 0.000 0.000 0.258 35 K C -1.010 175.447 176.600 -0.239 0.000 0.944 35 K CA -0.646 55.297 56.287 -0.574 0.000 0.823 35 K CB 1.656 33.554 32.500 -1.004 0.000 1.113 35 K HN 0.570 nan 8.250 nan 0.000 0.431 36 Y N -1.302 118.904 120.300 -0.157 0.000 2.581 36 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 36 Y C -1.376 174.756 175.900 0.386 0.000 1.036 36 Y CA -1.453 56.710 58.100 0.105 0.000 1.042 36 Y CB 1.728 40.228 38.460 0.066 0.000 1.289 36 Y HN 0.669 nan 8.280 nan 0.000 0.471 37 W N 4.729 126.277 121.300 0.414 0.000 2.647 37 W HA 0.635 5.295 4.660 -0.000 0.000 0.328 37 W C -1.805 174.889 176.519 0.292 0.000 1.018 37 W CA -1.306 56.246 57.345 0.344 0.000 1.245 37 W CB 1.793 31.411 29.460 0.264 0.000 1.356 37 W HN 1.137 nan 8.180 nan 0.000 0.443 38 c N 4.114 122.662 118.600 -0.087 0.000 2.971 38 c HA 0.834 5.405 4.570 0.000 0.000 0.310 38 c C -0.582 173.281 174.090 -0.378 0.000 1.285 38 c CA -1.049 55.158 56.329 -0.204 0.000 1.593 38 c CB 1.966 44.424 42.510 -0.087 0.000 2.076 38 c HN 0.836 nan 8.230 nan 0.000 0.472 39 R N 1.086 121.363 120.500 -0.371 0.000 2.460 39 R HA 0.529 4.869 4.340 0.000 0.000 0.303 39 R C -0.018 176.050 176.300 -0.387 0.000 0.968 39 R CA -0.165 55.584 56.100 -0.586 0.000 0.889 39 R CB 1.077 30.981 30.300 -0.661 0.000 1.123 39 R HN 0.922 nan 8.270 nan 0.000 0.455 47 I N 4.547 125.025 120.570 -0.153 0.000 2.331 47 I HA 0.340 4.510 4.170 0.000 0.000 0.292 47 I C 1.058 177.104 176.117 -0.118 0.000 0.998 47 I CA 0.433 61.657 61.300 -0.128 0.000 1.267 47 I CB 1.413 39.351 38.000 -0.104 0.000 1.386 47 I HN 0.572 nan 8.210 nan 0.000 0.476 48 T N 6.922 121.424 114.554 -0.087 0.000 2.902 48 T HA 0.175 4.525 4.350 0.000 0.000 0.301 48 T C 1.372 176.109 174.700 0.062 0.000 1.012 48 T CA 0.210 62.307 62.100 -0.005 0.000 1.151 48 T CB 0.424 69.292 68.868 -0.000 0.000 0.946 48 T HN 0.439 nan 8.240 nan 0.000 0.542 49 L N 3.284 124.516 121.223 0.016 0.000 2.388 49 L HA 0.539 4.880 4.340 0.000 0.000 0.209 49 L C 0.646 177.543 176.870 0.044 0.000 1.061 49 L CA 0.399 55.156 54.840 -0.140 0.000 0.834 49 L CB 0.339 42.065 42.059 -0.556 0.000 1.029 49 L HN 0.543 nan 8.230 nan 0.000 0.473 50 I N -1.619 119.096 120.570 0.242 0.000 2.785 50 I HA 0.318 4.489 4.170 0.000 0.000 0.293 50 I C -1.278 175.041 176.117 0.336 0.000 1.446 50 I CA -0.162 61.312 61.300 0.291 0.000 1.028 50 I CB 2.295 40.500 38.000 0.342 0.000 1.349 50 I HN -0.183 nan 8.210 nan 0.000 0.438 51 S N 2.401 118.276 115.700 0.292 0.000 2.632 51 S HA 0.448 4.918 4.470 0.000 0.000 0.289 51 S C 0.600 175.274 174.600 0.123 0.000 1.115 51 S CA 0.068 58.403 58.200 0.225 0.000 0.889 51 S CB 1.805 65.147 63.200 0.236 0.000 1.116 51 S HN 0.781 nan 8.310 nan 0.000 0.486 52 S N 1.254 116.973 115.700 0.032 0.000 2.561 52 S HA 0.029 4.499 4.470 0.000 0.000 0.225 52 S C 0.620 175.225 174.600 0.009 0.000 0.977 52 S CA 0.708 58.898 58.200 -0.016 0.000 0.926 52 S CB -0.531 62.602 63.200 -0.112 0.000 0.769 52 S HN 0.739 nan 8.310 nan 0.000 0.533 53 E N 0.923 121.147 120.200 0.040 0.000 2.489 53 E HA 0.447 4.798 4.350 0.000 0.000 0.193 53 E C 1.285 177.922 176.600 0.061 0.000 1.057 53 E CA 0.403 56.828 56.400 0.042 0.000 0.866 53 E CB -0.427 29.297 29.700 0.039 0.000 0.916 53 E HN 0.547 nan 8.360 nan 0.000 0.500 54 G N -0.202 108.645 108.800 0.079 0.000 2.205 54 G HA2 -0.270 3.690 3.960 0.000 0.000 0.180 54 G HA3 -0.270 3.690 3.960 0.000 0.000 0.180 54 G C -0.517 174.445 174.900 0.103 0.000 1.004 54 G CA -0.374 44.770 45.100 0.072 0.000 0.670 54 G HN 0.272 nan 8.290 nan 0.000 0.496 55 Y N 0.866 121.183 120.300 0.027 0.000 2.319 55 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 55 Y C 0.015 175.952 175.900 0.062 0.000 1.133 55 Y CA -0.067 58.055 58.100 0.036 0.000 1.265 55 Y CB 1.603 40.079 38.460 0.027 0.000 1.218 55 Y HN 0.494 nan 8.280 nan 0.000 0.508 56 V N 7.030 126.538 119.914 -0.676 0.000 2.655 56 V HA 0.391 4.511 4.120 0.000 0.000 0.301 56 V C -0.736 174.992 176.094 -0.610 0.000 1.082 56 V CA -0.182 61.887 62.300 -0.385 0.000 0.899 56 V CB 1.580 33.334 31.823 -0.115 0.000 1.014 56 V HN 0.994 nan 8.190 nan 0.000 0.429 57 S N 4.489 119.968 115.700 -0.368 0.000 2.589 57 S HA 0.164 4.635 4.470 0.000 0.000 0.265 57 S C 1.553 176.110 174.600 -0.072 0.000 1.342 57 S CA 0.381 58.463 58.200 -0.197 0.000 1.005 57 S CB 1.337 64.536 63.200 -0.001 0.000 0.909 57 S HN 1.890 nan 8.310 nan 0.000 0.555 58 S N 1.183 116.867 115.700 -0.028 0.000 2.469 58 S HA -0.058 4.412 4.470 0.000 0.000 0.238 58 S C 1.920 176.554 174.600 0.056 0.000 0.998 58 S CA 0.954 59.158 58.200 0.007 0.000 0.957 58 S CB -1.137 62.071 63.200 0.013 0.000 0.764 58 S HN 1.082 nan 8.310 nan 0.000 0.514 59 K N 0.732 121.187 120.400 0.093 0.000 2.167 59 K HA 0.184 4.504 4.320 0.000 0.000 0.203 59 K C 1.700 178.491 176.600 0.319 0.000 1.052 59 K CA 1.101 57.489 56.287 0.168 0.000 0.956 59 K CB -1.266 31.328 32.500 0.157 0.000 0.735 59 K HN 0.759 nan 8.250 nan 0.000 0.451 60 Y N -0.010 120.313 120.300 0.039 0.000 2.497 60 Y HA 0.385 4.935 4.550 0.000 0.000 0.265 60 Y C 1.440 177.343 175.900 0.005 0.000 1.111 60 Y CA -0.381 57.746 58.100 0.046 0.000 1.288 60 Y CB 0.592 39.105 38.460 0.089 0.000 1.082 60 Y HN 0.296 nan 8.280 nan 0.000 0.536 61 A N 0.657 123.543 122.820 0.110 0.000 2.561 61 A HA 0.312 4.632 4.320 0.000 0.000 0.251 61 A C 1.492 179.078 177.584 0.003 0.000 1.062 61 A CA 1.144 53.197 52.037 0.027 0.000 0.761 61 A CB -0.916 18.083 19.000 -0.001 0.000 0.986 61 A HN 0.803 nan 8.150 nan 0.000 0.510 62 G N 2.503 111.292 108.800 -0.019 0.000 2.284 62 G HA2 -0.331 3.630 3.960 0.000 0.000 0.247 62 G HA3 -0.331 3.630 3.960 0.000 0.000 0.247 62 G C 0.861 175.724 174.900 -0.061 0.000 1.012 62 G CA 0.982 46.062 45.100 -0.034 0.000 0.618 62 G HN 1.699 nan 8.290 nan 0.000 0.521 63 R N 0.130 120.574 120.500 -0.094 0.000 2.476 63 R HA 0.813 5.154 4.340 0.000 0.000 0.276 63 R C 0.521 176.669 176.300 -0.254 0.000 0.941 63 R CA 0.976 56.985 56.100 -0.153 0.000 1.088 63 R CB 0.110 30.319 30.300 -0.152 0.000 1.216 63 R HN 1.572 nan 8.270 nan 0.000 0.533 64 A N 0.383 123.062 122.820 -0.234 0.000 2.608 64 A HA 0.619 4.939 4.320 0.000 0.000 0.292 64 A C -1.678 175.846 177.584 -0.100 0.000 1.066 64 A CA -0.583 51.297 52.037 -0.262 0.000 0.676 64 A CB 1.002 19.635 19.000 -0.612 0.000 1.277 64 A HN 0.525 nan 8.150 nan 0.000 0.413 65 N N -0.603 118.049 118.700 -0.080 0.000 2.972 65 N HA 0.741 5.481 4.740 0.000 0.000 0.262 65 N C -1.613 173.875 175.510 -0.038 0.000 1.478 65 N CA -0.907 52.123 53.050 -0.033 0.000 0.841 65 N CB 1.700 40.157 38.487 -0.050 0.000 1.512 65 N HN 0.805 nan 8.380 nan 0.000 0.548 66 L N 0.500 121.708 121.223 -0.025 0.000 2.381 66 L HA 0.578 4.918 4.340 0.000 0.000 0.274 66 L C -1.264 175.548 176.870 -0.096 0.000 0.988 66 L CA -0.269 54.553 54.840 -0.029 0.000 0.824 66 L CB 2.152 44.239 42.059 0.046 0.000 1.263 66 L HN 0.719 nan 8.230 nan 0.000 0.410 67 T N 3.815 118.265 114.554 -0.174 0.000 2.749 67 T HA 0.260 4.610 4.350 0.000 0.000 0.287 67 T C -0.422 174.018 174.700 -0.434 0.000 0.970 67 T CA -0.239 61.632 62.100 -0.382 0.000 0.980 67 T CB 0.504 69.041 68.868 -0.550 0.000 0.924 67 T HN 0.597 nan 8.240 nan 0.000 0.456 68 N N 3.002 121.470 118.700 -0.387 0.000 2.444 68 N HA 0.382 5.122 4.740 0.000 0.000 0.262 68 N C -1.134 174.283 175.510 -0.155 0.000 0.974 68 N CA -0.527 52.416 53.050 -0.180 0.000 0.933 68 N CB 0.631 39.081 38.487 -0.062 0.000 1.137 68 N HN 0.525 nan 8.380 nan 0.000 0.498 69 F N 4.912 124.909 119.950 0.078 0.000 2.449 69 F HA 0.335 4.862 4.527 0.001 0.000 0.329 69 F C -1.717 174.103 175.800 0.032 0.000 1.245 69 F CA -1.887 56.128 58.000 0.024 0.000 1.193 69 F CB 1.597 40.574 39.000 -0.039 0.000 1.425 69 F HN 0.455 nan 8.300 nan 0.000 0.544 70 P HA -0.225 nan 4.420 nan 0.000 0.214 70 P C 1.871 179.250 177.300 0.132 0.000 1.163 70 P CA 2.435 65.685 63.100 0.249 0.000 0.889 70 P CB 0.177 32.009 31.700 0.219 0.000 0.790 71 E N -0.299 119.966 120.200 0.108 0.000 2.233 71 E HA -0.292 4.059 4.350 0.000 0.000 0.199 71 E C 1.726 178.326 176.600 -0.000 0.000 1.004 71 E CA 1.978 58.408 56.400 0.050 0.000 0.819 71 E CB -1.758 27.963 29.700 0.034 0.000 0.738 71 E HN 0.318 nan 8.360 nan 0.000 0.478 72 N N -1.569 117.115 118.700 -0.026 0.000 2.205 72 N HA 0.195 4.935 4.740 0.000 0.000 0.201 72 N C 1.283 176.692 175.510 -0.169 0.000 1.128 72 N CA 1.215 54.217 53.050 -0.081 0.000 0.867 72 N CB 0.715 39.132 38.487 -0.115 0.000 0.996 72 N HN 0.564 nan 8.380 nan 0.000 0.503 73 G N 0.361 108.980 108.800 -0.301 0.000 2.198 73 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 73 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 73 G C -0.003 174.291 174.900 -1.011 0.000 1.025 73 G CA 0.920 45.497 45.100 -0.871 0.000 0.769 73 G HN 0.741 nan 8.290 nan 0.000 0.507 74 T N -2.110 112.129 114.554 -0.525 0.000 2.896 74 T HA 0.842 5.192 4.350 0.000 0.000 0.297 74 T C -0.570 174.173 174.700 0.073 0.000 1.108 74 T CA -0.439 61.421 62.100 -0.399 0.000 1.004 74 T CB 2.674 71.158 68.868 -0.640 0.000 1.159 74 T HN 1.591 nan 8.240 nan 0.000 0.499 75 F N -0.352 119.506 119.950 -0.154 0.000 2.601 75 F HA 0.822 5.349 4.527 0.000 0.000 0.309 75 F C -1.837 173.845 175.800 -0.196 0.000 1.089 75 F CA -1.401 56.523 58.000 -0.126 0.000 0.940 75 F CB 1.392 40.377 39.000 -0.024 0.000 1.273 75 F HN 0.497 nan 8.300 nan 0.000 0.450 76 V N 3.125 122.957 119.914 -0.136 0.000 2.495 76 V HA 0.593 4.713 4.120 0.000 0.000 0.298 76 V C -0.638 175.340 176.094 -0.194 0.000 1.031 76 V CA -0.949 61.207 62.300 -0.240 0.000 0.871 76 V CB 1.567 33.277 31.823 -0.189 0.000 0.988 76 V HN 0.779 nan 8.190 nan 0.000 0.432 77 V N 4.408 124.134 119.914 -0.314 0.000 2.347 77 V HA 0.390 4.510 4.120 0.000 0.000 0.280 77 V C -0.100 175.790 176.094 -0.340 0.000 1.021 77 V CA -0.579 61.510 62.300 -0.351 0.000 0.847 77 V CB 1.352 32.743 31.823 -0.720 0.000 0.990 77 V HN 0.981 nan 8.190 nan 0.000 0.444 78 N N 5.291 123.849 118.700 -0.237 0.000 2.419 78 N HA 0.674 5.414 4.740 0.000 0.000 0.277 78 N C -1.040 174.331 175.510 -0.231 0.000 1.006 78 N CA -0.506 52.420 53.050 -0.206 0.000 0.923 78 N CB 1.887 40.286 38.487 -0.148 0.000 1.140 78 N HN 0.549 nan 8.380 nan 0.000 0.488 79 I N 1.896 122.326 120.570 -0.234 0.000 2.410 79 I HA 0.496 4.667 4.170 0.000 0.000 0.286 79 I C -0.220 175.781 176.117 -0.194 0.000 1.009 79 I CA -0.697 60.438 61.300 -0.276 0.000 1.111 79 I CB 1.580 39.434 38.000 -0.244 0.000 1.262 79 I HN 0.497 nan 8.210 nan 0.000 0.443 80 A N 4.144 126.848 122.820 -0.194 0.000 2.281 80 A HA 0.608 4.928 4.320 0.000 0.000 0.329 80 A C 0.223 177.740 177.584 -0.112 0.000 1.122 80 A CA -0.376 51.583 52.037 -0.130 0.000 0.850 80 A CB 1.016 19.949 19.000 -0.112 0.000 1.207 80 A HN 0.730 nan 8.150 nan 0.000 0.495 81 Q N -0.607 119.145 119.800 -0.080 0.000 2.443 81 Q HA -0.149 4.192 4.340 0.000 0.000 0.337 81 Q C -0.917 175.048 176.000 -0.058 0.000 1.401 81 Q CA 0.526 56.289 55.803 -0.066 0.000 0.943 81 Q CB -2.081 26.620 28.738 -0.062 0.000 1.177 81 Q HN 0.596 nan 8.270 nan 0.000 0.394 82 L N 0.554 121.747 121.223 -0.050 0.000 2.543 82 L HA 0.156 4.496 4.340 0.000 0.000 0.285 82 L C 0.816 177.676 176.870 -0.017 0.000 1.236 82 L CA 1.023 55.850 54.840 -0.022 0.000 0.871 82 L CB 0.602 42.656 42.059 -0.008 0.000 1.121 82 L HN 0.457 nan 8.230 nan 0.000 0.501 83 S N 0.813 116.524 115.700 0.018 0.000 2.599 83 S HA 0.252 4.723 4.470 0.000 0.000 0.287 83 S C 0.302 174.937 174.600 0.059 0.000 1.105 83 S CA -0.736 57.475 58.200 0.019 0.000 0.899 83 S CB 1.969 65.183 63.200 0.023 0.000 1.100 83 S HN 0.701 nan 8.310 nan 0.000 0.482 84 Q N 0.770 120.606 119.800 0.060 0.000 2.364 84 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 84 Q C 0.315 176.365 176.000 0.084 0.000 0.977 84 Q CA 1.469 57.319 55.803 0.079 0.000 0.885 84 Q CB -0.155 28.632 28.738 0.082 0.000 0.941 84 Q HN 0.646 nan 8.270 nan 0.000 0.464 85 D N 0.540 120.988 120.400 0.081 0.000 2.269 85 D HA -0.107 4.533 4.640 0.000 0.000 0.208 85 D C 0.973 177.352 176.300 0.131 0.000 0.963 85 D CA 0.802 54.854 54.000 0.087 0.000 0.864 85 D CB -0.022 40.824 40.800 0.078 0.000 0.936 85 D HN 0.168 nan 8.370 nan 0.000 0.505 86 D N 0.063 120.562 120.400 0.165 0.000 2.317 86 D HA 0.003 4.643 4.640 0.000 0.000 0.211 86 D C 0.213 176.699 176.300 0.309 0.000 0.966 86 D CA 0.364 54.525 54.000 0.268 0.000 0.876 86 D CB 0.000 40.936 40.800 0.226 0.000 0.927 86 D HN -0.011 nan 8.370 nan 0.000 0.519 87 S N 0.194 116.013 115.700 0.199 0.000 2.546 87 S HA 0.424 4.895 4.470 0.000 0.000 0.290 87 S C 0.711 175.411 174.600 0.166 0.000 1.290 87 S CA 0.178 58.487 58.200 0.182 0.000 1.069 87 S CB 1.150 64.418 63.200 0.113 0.000 0.846 87 S HN 0.429 nan 8.310 nan 0.000 0.495 88 G N 2.985 111.904 108.800 0.199 0.000 2.333 88 G HA2 0.305 4.265 3.960 0.000 0.000 0.288 88 G HA3 0.305 4.265 3.960 0.000 0.000 0.288 88 G C -1.850 173.072 174.900 0.036 0.000 1.286 88 G CA -1.106 44.013 45.100 0.032 0.000 0.865 88 G HN 0.579 nan 8.290 nan 0.000 0.506 89 R N -0.356 120.030 120.500 -0.190 0.000 2.393 89 R HA 0.681 5.022 4.340 0.000 0.000 0.310 89 R C -1.231 174.840 176.300 -0.382 0.000 0.968 89 R CA -0.439 55.581 56.100 -0.133 0.000 0.867 89 R CB 1.426 31.652 30.300 -0.124 0.000 1.124 89 R HN 0.518 nan 8.270 nan 0.000 0.450 90 Y N 0.431 120.608 120.300 -0.205 0.000 2.698 90 Y HA 0.517 5.068 4.550 0.000 0.000 0.332 90 Y C -0.263 175.453 175.900 -0.306 0.000 1.119 90 Y CA -1.080 56.753 58.100 -0.446 0.000 1.109 90 Y CB 1.887 39.744 38.460 -1.004 0.000 1.308 90 Y HN 0.222 nan 8.280 nan 0.000 0.499 91 K N 0.825 121.131 120.400 -0.156 0.000 2.523 91 K HA 0.653 4.974 4.320 0.000 0.000 0.257 91 K C -1.815 174.948 176.600 0.273 0.000 0.932 91 K CA -0.743 55.601 56.287 0.095 0.000 0.812 91 K CB 2.244 34.826 32.500 0.137 0.000 1.326 91 K HN 0.788 nan 8.250 nan 0.000 0.433 92 c N -0.269 118.574 118.600 0.405 0.000 2.417 92 c HA 1.006 5.576 4.570 0.000 0.000 0.324 92 c C 0.431 174.602 174.090 0.135 0.000 1.240 92 c CA -0.389 56.221 56.329 0.468 0.000 1.632 92 c CB 0.325 43.123 42.510 0.479 0.000 2.241 92 c HN 0.967 nan 8.230 nan 0.000 0.499 93 G N 2.025 110.593 108.800 -0.387 0.000 2.606 93 G HA2 0.654 4.614 3.960 0.000 0.000 0.300 93 G HA3 0.654 4.614 3.960 0.000 0.000 0.300 93 G C -1.904 172.540 174.900 -0.759 0.000 1.360 93 G CA -0.897 43.849 45.100 -0.590 0.000 0.783 93 G HN 0.883 nan 8.290 nan 0.000 0.484 94 L N 0.220 121.219 121.223 -0.373 0.000 2.354 94 L HA 0.731 5.071 4.340 0.000 0.000 0.269 94 L C 1.087 177.974 176.870 0.028 0.000 1.005 94 L CA 0.063 54.756 54.840 -0.245 0.000 0.819 94 L CB 1.389 43.278 42.059 -0.283 0.000 1.311 94 L HN 1.476 nan 8.230 nan 0.000 0.423 95 G N 2.387 111.217 108.800 0.051 0.000 2.509 95 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 95 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 95 G C -0.446 174.558 174.900 0.173 0.000 1.152 95 G CA -0.411 44.743 45.100 0.091 0.000 0.951 95 G HN 0.483 nan 8.290 nan 0.000 0.559 96 I N 1.973 122.597 120.570 0.091 0.000 2.488 96 I HA 0.244 4.414 4.170 0.000 0.000 0.299 96 I C 1.421 177.460 176.117 -0.128 0.000 0.984 96 I CA -0.671 60.596 61.300 -0.055 0.000 1.250 96 I CB 1.702 39.662 38.000 -0.067 0.000 1.389 96 I HN 0.608 nan 8.210 nan 0.000 0.488 97 N N 3.054 121.452 118.700 -0.503 0.000 1.997 97 N HA -0.215 4.526 4.740 0.000 0.000 0.198 97 N C 1.989 177.412 175.510 -0.146 0.000 1.063 97 N CA 2.093 54.792 53.050 -0.585 0.000 0.860 97 N CB -0.692 37.442 38.487 -0.589 0.000 1.063 97 N HN 0.834 nan 8.380 nan 0.000 0.424 98 S N 0.331 115.953 115.700 -0.130 0.000 2.462 98 S HA -0.133 4.337 4.470 0.000 0.000 0.243 98 S C 2.025 176.617 174.600 -0.014 0.000 1.003 98 S CA 1.940 60.104 58.200 -0.060 0.000 0.970 98 S CB -1.036 62.124 63.200 -0.067 0.000 0.762 98 S HN 0.514 nan 8.310 nan 0.000 0.510 99 R N 0.662 121.163 120.500 0.002 0.000 2.397 99 R HA 0.313 4.653 4.340 0.000 0.000 0.213 99 R C 2.150 178.486 176.300 0.060 0.000 1.102 99 R CA 1.291 57.410 56.100 0.032 0.000 1.040 99 R CB -1.979 28.348 30.300 0.045 0.000 0.844 99 R HN 1.747 nan 8.270 nan 0.000 0.478 100 G N -1.118 107.728 108.800 0.076 0.000 2.212 100 G HA2 -0.180 3.780 3.960 0.000 0.000 0.267 100 G HA3 -0.180 3.780 3.960 0.000 0.000 0.267 100 G C 0.352 175.322 174.900 0.117 0.000 1.002 100 G CA 0.441 45.594 45.100 0.088 0.000 0.729 100 G HN 0.812 nan 8.290 nan 0.000 0.517 101 L N 2.147 123.459 121.223 0.148 0.000 2.422 101 L HA 0.662 5.002 4.340 0.000 0.000 0.256 101 L C 0.598 177.557 176.870 0.149 0.000 1.202 101 L CA 0.189 55.109 54.840 0.134 0.000 1.119 101 L CB -0.300 41.822 42.059 0.106 0.000 1.383 101 L HN 0.706 nan 8.230 nan 0.000 0.411 102 S N 1.700 117.499 115.700 0.165 0.000 2.800 102 S HA 0.636 5.106 4.470 0.000 0.000 0.293 102 S C -1.049 173.716 174.600 0.275 0.000 1.209 102 S CA -0.778 57.530 58.200 0.180 0.000 0.884 102 S CB 1.205 64.520 63.200 0.193 0.000 1.244 102 S HN 0.177 nan 8.310 nan 0.000 0.540 103 F N 1.065 121.081 119.950 0.111 0.000 2.569 103 F HA 0.636 5.163 4.527 0.000 0.000 0.312 103 F C -1.713 174.159 175.800 0.121 0.000 1.109 103 F CA -0.596 57.473 58.000 0.115 0.000 0.919 103 F CB 1.786 40.852 39.000 0.110 0.000 1.211 103 F HN 0.654 nan 8.300 nan 0.000 0.446 104 D N 3.910 123.964 120.400 -0.577 0.000 2.249 104 D HA 0.514 5.154 4.640 0.000 0.000 0.246 104 D C -1.051 175.058 176.300 -0.319 0.000 1.114 104 D CA 0.231 54.027 54.000 -0.342 0.000 0.854 104 D CB 1.697 42.329 40.800 -0.280 0.000 1.132 104 D HN 0.245 nan 8.370 nan 0.000 0.461 105 V N 2.231 122.163 119.914 0.030 0.000 2.487 105 V HA 0.388 4.508 4.120 0.000 0.000 0.298 105 V C -0.082 176.132 176.094 0.201 0.000 1.028 105 V CA -0.736 61.677 62.300 0.188 0.000 0.860 105 V CB 1.940 34.018 31.823 0.425 0.000 0.991 105 V HN 0.462 nan 8.190 nan 0.000 0.427 106 S N 4.816 120.613 115.700 0.162 0.000 2.429 106 S HA 0.623 5.094 4.470 0.000 0.000 0.302 106 S C -0.594 174.127 174.600 0.202 0.000 1.115 106 S CA -0.317 57.983 58.200 0.166 0.000 1.095 106 S CB 0.985 64.241 63.200 0.093 0.000 0.987 106 S HN 0.547 nan 8.310 nan 0.000 0.474 107 L N 4.180 125.565 121.223 0.270 0.000 2.296 107 L HA 0.670 5.010 4.340 0.000 0.000 0.286 107 L C -0.494 176.488 176.870 0.188 0.000 1.023 107 L CA -0.330 54.647 54.840 0.227 0.000 0.812 107 L CB 1.388 43.596 42.059 0.248 0.000 1.223 107 L HN 0.540 nan 8.230 nan 0.000 0.421 108 E N 3.896 124.174 120.200 0.131 0.000 2.155 108 E HA 0.487 4.837 4.350 0.000 0.000 0.264 108 E C -1.763 174.893 176.600 0.093 0.000 0.886 108 E CA -0.516 55.948 56.400 0.106 0.000 0.752 108 E CB 1.500 31.249 29.700 0.082 0.000 1.133 108 E HN 0.394 nan 8.360 nan 0.000 0.414 109 V N 6.402 126.373 119.914 0.097 0.000 2.328 109 V HA 0.304 4.424 4.120 0.000 0.000 0.278 109 V C 0.265 176.410 176.094 0.084 0.000 1.021 109 V CA -0.669 61.682 62.300 0.086 0.000 0.838 109 V CB 0.611 32.487 31.823 0.089 0.000 0.999 109 V HN 0.723 nan 8.190 nan 0.000 0.447 110 L N 3.349 124.619 121.223 0.079 0.000 2.453 110 L HA 0.372 4.713 4.340 0.000 0.000 0.261 110 L C 0.458 177.401 176.870 0.120 0.000 1.179 110 L CA -0.721 54.167 54.840 0.080 0.000 0.813 110 L CB 0.755 42.849 42.059 0.059 0.000 1.110 110 L HN 0.557 nan 8.230 nan 0.000 0.466 111 E N 2.156 122.418 120.200 0.103 0.000 2.238 111 E HA 0.043 4.393 4.350 0.000 0.000 0.264 111 E C -0.007 176.623 176.600 0.050 0.000 1.136 111 E CA -0.078 56.398 56.400 0.125 0.000 0.929 111 E CB -0.238 29.455 29.700 -0.012 0.000 1.010 111 E HN 0.284 nan 8.360 nan 0.000 0.440 112 H N 0.000 119.079 119.070 0.015 0.000 2.539 112 H HA 0.000 4.556 4.556 0.001 0.000 0.296 112 H CA 0.000 56.055 56.048 0.012 0.000 1.023 112 H CB 0.000 29.768 29.762 0.010 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496