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 1ws8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 A N 0.578 123.384 122.820 -0.023 0.000 2.455 2 A HA 0.604 4.924 4.320 0.000 0.000 0.244 2 A C 0.097 177.649 177.584 -0.052 0.000 1.099 2 A CA 0.719 52.745 52.037 -0.018 0.000 0.786 2 A CB 0.226 19.221 19.000 -0.009 0.000 1.051 2 A HN 0.486 nan 8.150 nan 0.000 0.508 3 T N 0.268 114.775 114.554 -0.079 0.000 2.921 3 T HA 0.470 4.820 4.350 0.000 0.000 0.297 3 T C -0.826 173.685 174.700 -0.315 0.000 1.013 3 T CA -0.369 61.604 62.100 -0.213 0.000 0.990 3 T CB 1.402 70.091 68.868 -0.297 0.000 1.023 3 T HN 0.479 nan 8.240 nan 0.000 0.447 4 V N 4.890 124.641 119.914 -0.272 0.000 2.383 4 V HA 0.292 4.412 4.120 0.000 0.000 0.275 4 V C -0.082 175.868 176.094 -0.239 0.000 1.036 4 V CA -0.707 61.481 62.300 -0.187 0.000 0.889 4 V CB 0.397 32.166 31.823 -0.090 0.000 0.985 4 V HN 0.814 nan 8.190 nan 0.000 0.459 5 H N 4.335 123.460 119.070 0.092 0.000 2.597 5 H HA 0.292 4.848 4.556 0.000 0.000 0.303 5 H C -0.014 175.423 175.328 0.182 0.000 1.057 5 H CA -0.534 55.639 56.048 0.209 0.000 1.261 5 H CB 1.354 31.351 29.762 0.391 0.000 1.397 5 H HN 0.515 nan 8.280 nan 0.000 0.461 6 K N 3.785 124.335 120.400 0.251 0.000 2.292 6 K HA 0.161 4.481 4.320 0.000 0.000 0.290 6 K C -0.365 176.143 176.600 -0.154 0.000 1.083 6 K CA -0.503 55.796 56.287 0.020 0.000 0.918 6 K CB 0.305 32.816 32.500 0.017 0.000 1.089 6 K HN 0.298 nan 8.250 nan 0.000 0.473 7 V N 4.424 123.953 119.914 -0.642 0.000 2.475 7 V HA 0.052 4.172 4.120 0.000 0.000 0.292 7 V C 1.403 176.897 176.094 -1.000 0.000 1.003 7 V CA 1.285 62.741 62.300 -1.406 0.000 1.120 7 V CB 0.250 31.173 31.823 -1.500 0.000 0.937 7 V HN 1.141 nan 8.190 nan 0.000 0.476 8 G N 3.187 111.113 108.800 -1.457 0.000 2.148 8 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 8 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 8 G C 0.198 174.830 174.900 -0.446 0.000 0.981 8 G CA 0.189 44.768 45.100 -0.868 0.000 0.670 8 G HN 0.853 nan 8.290 nan 0.000 0.528 9 D N -0.584 119.691 120.400 -0.209 0.000 3.417 9 D HA -0.319 4.321 4.640 0.000 0.000 0.163 9 D C 2.099 178.371 176.300 -0.047 0.000 1.070 9 D CA 3.040 57.059 54.000 0.032 0.000 1.047 9 D CB -1.438 39.472 40.800 0.184 0.000 0.514 9 D HN 1.268 nan 8.370 nan 0.000 0.532 10 S N -0.742 114.956 115.700 -0.004 0.000 2.447 10 S HA -0.087 4.383 4.470 0.000 0.000 0.233 10 S C 1.745 176.313 174.600 -0.052 0.000 1.006 10 S CA 2.174 60.365 58.200 -0.015 0.000 0.957 10 S CB -0.307 62.902 63.200 0.015 0.000 0.773 10 S HN 0.483 nan 8.310 nan 0.000 0.507 11 T N 1.463 115.947 114.554 -0.118 0.000 2.904 11 T HA 0.384 4.734 4.350 0.000 0.000 0.267 11 T C 1.328 175.923 174.700 -0.175 0.000 1.059 11 T CA 0.875 62.869 62.100 -0.176 0.000 1.137 11 T CB -1.117 67.540 68.868 -0.353 0.000 0.879 11 T HN 1.008 nan 8.240 nan 0.000 0.467 12 G N 0.717 109.397 108.800 -0.200 0.000 2.598 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 12 G C -0.602 174.335 174.900 0.062 0.000 1.302 12 G CA -0.162 44.898 45.100 -0.067 0.000 0.903 12 G HN 0.501 nan 8.290 nan 0.000 0.575 13 W N 2.091 123.348 121.300 -0.071 0.000 2.288 13 W HA 0.579 5.239 4.660 0.000 0.000 0.325 13 W C -0.059 176.331 176.519 -0.216 0.000 1.019 13 W CA 0.228 57.507 57.345 -0.109 0.000 1.403 13 W CB 0.890 30.334 29.460 -0.027 0.000 1.226 13 W HN 0.914 nan 8.180 nan 0.000 0.391 14 T N 1.942 116.318 114.554 -0.297 0.000 2.762 14 T HA 0.305 4.655 4.350 0.000 0.000 0.301 14 T C 0.520 175.029 174.700 -0.318 0.000 1.299 14 T CA 0.044 61.885 62.100 -0.431 0.000 1.005 14 T CB 1.627 70.428 68.868 -0.112 0.000 1.377 14 T HN 0.260 nan 8.240 nan 0.000 0.504 15 T N 0.621 115.048 114.554 -0.213 0.000 3.058 15 T HA 0.184 4.534 4.350 0.000 0.000 0.278 15 T C 1.674 176.321 174.700 -0.089 0.000 0.974 15 T CA -0.053 61.939 62.100 -0.179 0.000 0.893 15 T CB 0.132 68.775 68.868 -0.375 0.000 1.138 15 T HN 0.296 nan 8.240 nan 0.000 0.529 16 L N 3.004 124.206 121.223 -0.036 0.000 2.079 16 L HA 0.199 4.539 4.340 0.000 0.000 0.210 16 L C 0.704 177.567 176.870 -0.012 0.000 1.081 16 L CA 1.475 56.307 54.840 -0.015 0.000 0.752 16 L CB -0.269 41.799 42.059 0.015 0.000 0.896 16 L HN 0.485 nan 8.230 nan 0.000 0.433 17 V N -5.070 114.844 119.914 -0.000 0.000 2.962 17 V HA 0.636 4.757 4.120 0.000 0.000 0.313 17 V C -2.617 173.493 176.094 0.026 0.000 1.099 17 V CA -2.051 60.257 62.300 0.013 0.000 0.971 17 V CB 0.819 32.659 31.823 0.028 0.000 1.028 17 V HN -0.042 nan 8.190 nan 0.000 0.430 18 P HA 0.356 nan 4.420 nan 0.000 0.271 18 P C -1.668 175.650 177.300 0.029 0.000 1.220 18 P CA 0.453 63.562 63.100 0.016 0.000 0.768 18 P CB -0.050 31.646 31.700 -0.007 0.000 0.848 19 Y N 1.760 121.978 120.300 -0.137 0.000 2.386 19 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 19 Y C -0.544 175.159 175.900 -0.329 0.000 1.002 19 Y CA -0.924 57.006 58.100 -0.282 0.000 1.068 19 Y CB 1.619 39.789 38.460 -0.484 0.000 1.203 19 Y HN 0.247 nan 8.280 nan 0.000 0.443 20 D N 5.275 125.214 120.400 -0.768 0.000 2.470 20 D HA 0.028 4.668 4.640 0.000 0.000 0.226 20 D C 0.224 176.362 176.300 -0.270 0.000 1.196 20 D CA 0.467 54.238 54.000 -0.381 0.000 0.979 20 D CB 0.130 40.761 40.800 -0.282 0.000 1.059 20 D HN 0.731 nan 8.370 nan 0.000 0.515 21 Y N 1.682 122.142 120.300 0.267 0.000 2.352 21 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 21 Y C 2.406 178.574 175.900 0.446 0.000 1.136 21 Y CA 0.924 59.315 58.100 0.485 0.000 1.227 21 Y CB 0.051 38.803 38.460 0.487 0.000 0.991 21 Y HN 0.506 nan 8.280 nan 0.000 0.545 22 A N 0.417 123.483 122.820 0.410 0.000 1.898 22 A HA -0.196 4.124 4.320 0.000 0.000 0.216 22 A C 2.151 179.874 177.584 0.231 0.000 1.181 22 A CA 1.660 53.887 52.037 0.315 0.000 0.620 22 A CB -0.421 18.718 19.000 0.232 0.000 0.819 22 A HN 0.359 nan 8.150 nan 0.000 0.442 23 K N -1.859 118.632 120.400 0.152 0.000 2.097 23 K HA -0.197 4.123 4.320 0.000 0.000 0.206 23 K C 1.798 178.473 176.600 0.125 0.000 1.049 23 K CA 1.502 57.837 56.287 0.081 0.000 0.933 23 K CB -0.272 32.224 32.500 -0.007 0.000 0.717 23 K HN 0.725 nan 8.250 nan 0.000 0.442 24 W N 1.607 122.953 121.300 0.077 0.000 2.335 24 W HA -0.245 4.415 4.660 0.000 0.000 0.311 24 W C 2.122 178.751 176.519 0.184 0.000 1.213 24 W CA 2.217 59.657 57.345 0.160 0.000 1.274 24 W CB -0.372 29.285 29.460 0.328 0.000 1.148 24 W HN 0.061 nan 8.180 nan 0.000 0.498 25 A N -0.241 122.735 122.820 0.261 0.000 1.902 25 A HA -0.193 4.127 4.320 0.000 0.000 0.217 25 A C 2.017 179.584 177.584 -0.028 0.000 1.181 25 A CA 2.204 54.295 52.037 0.089 0.000 0.623 25 A CB -1.223 17.968 19.000 0.319 0.000 0.818 25 A HN 0.282 nan 8.150 nan 0.000 0.443 26 S N 0.222 115.923 115.700 0.002 0.000 2.447 26 S HA -0.087 4.384 4.470 0.000 0.000 0.233 26 S C 1.960 176.488 174.600 -0.120 0.000 1.006 26 S CA 1.313 59.494 58.200 -0.033 0.000 0.957 26 S CB -0.253 62.953 63.200 0.009 0.000 0.773 26 S HN 0.860 nan 8.310 nan 0.000 0.507 27 S N 1.108 116.696 115.700 -0.186 0.000 2.631 27 S HA 0.215 4.685 4.470 0.000 0.000 0.217 27 S C 0.247 174.642 174.600 -0.342 0.000 0.958 27 S CA -0.474 57.600 58.200 -0.211 0.000 0.920 27 S CB -0.018 63.087 63.200 -0.158 0.000 0.776 27 S HN 0.231 nan 8.310 nan 0.000 0.517 28 N N 1.193 119.588 118.700 -0.509 0.000 2.312 28 N HA 0.426 5.166 4.740 0.000 0.000 0.296 28 N C -1.478 173.529 175.510 -0.839 0.000 1.193 28 N CA -0.568 52.024 53.050 -0.764 0.000 0.773 28 N CB 1.787 39.516 38.487 -1.264 0.000 1.435 28 N HN 0.210 nan 8.380 nan 0.000 0.484 29 K N 1.215 121.107 120.400 -0.847 0.000 2.358 29 K HA 0.455 4.775 4.320 0.000 0.000 0.260 29 K C -1.128 174.921 176.600 -0.919 0.000 0.956 29 K CA -0.406 55.475 56.287 -0.676 0.000 0.834 29 K CB 1.227 33.556 32.500 -0.286 0.000 1.102 29 K HN 0.340 nan 8.250 nan 0.000 0.431 30 F N 1.986 121.639 119.950 -0.495 0.000 2.444 30 F HA 0.364 4.891 4.527 0.000 0.000 0.342 30 F C 0.268 175.803 175.800 -0.441 0.000 1.121 30 F CA -0.759 57.008 58.000 -0.389 0.000 0.997 30 F CB 1.133 39.934 39.000 -0.333 0.000 1.130 30 F HN 0.480 nan 8.300 nan 0.000 0.454 31 H N -0.019 119.154 119.070 0.171 0.000 2.747 31 H HA 0.532 5.088 4.556 0.000 0.000 0.371 31 H C -0.770 174.621 175.328 0.104 0.000 1.161 31 H CA -1.147 54.968 56.048 0.111 0.000 1.167 31 H CB 1.580 31.383 29.762 0.067 0.000 1.732 31 H HN 0.343 nan 8.280 nan 0.000 0.544 32 V N 1.707 121.745 119.914 0.205 0.000 2.720 32 V HA 0.137 4.257 4.120 0.000 0.000 0.307 32 V C 1.419 177.582 176.094 0.114 0.000 1.071 32 V CA 2.041 64.419 62.300 0.130 0.000 1.199 32 V CB 0.321 32.210 31.823 0.111 0.000 0.900 32 V HN 1.195 nan 8.190 nan 0.000 0.494 33 G N 3.305 112.153 108.800 0.080 0.000 2.232 33 G HA2 -0.171 3.790 3.960 0.000 0.000 0.226 33 G HA3 -0.171 3.790 3.960 0.000 0.000 0.226 33 G C -0.001 174.938 174.900 0.064 0.000 0.996 33 G CA 0.064 45.201 45.100 0.061 0.000 0.626 33 G HN 0.655 nan 8.290 nan 0.000 0.509 34 D N 0.765 121.229 120.400 0.106 0.000 2.411 34 D HA 0.635 5.275 4.640 0.000 0.000 0.251 34 D C 0.790 177.147 176.300 0.095 0.000 1.201 34 D CA 0.890 54.969 54.000 0.131 0.000 0.996 34 D CB 1.436 42.420 40.800 0.307 0.000 1.101 34 D HN 0.738 nan 8.370 nan 0.000 0.504 35 S N -0.763 114.999 115.700 0.103 0.000 2.588 35 S HA 0.686 5.156 4.470 0.000 0.000 0.275 35 S C -0.914 173.736 174.600 0.082 0.000 1.130 35 S CA -0.976 57.250 58.200 0.044 0.000 0.855 35 S CB 1.020 64.220 63.200 -0.001 0.000 1.116 35 S HN 0.296 nan 8.310 nan 0.000 0.472 36 L N 1.626 122.834 121.223 -0.025 0.000 2.325 36 L HA 0.681 5.021 4.340 0.000 0.000 0.278 36 L C -1.138 175.635 176.870 -0.161 0.000 1.023 36 L CA -1.046 53.733 54.840 -0.103 0.000 0.811 36 L CB 1.623 43.494 42.059 -0.314 0.000 1.249 36 L HN 0.660 nan 8.230 nan 0.000 0.431 37 L N 2.765 123.848 121.223 -0.232 0.000 2.343 37 L HA 0.526 4.866 4.340 0.000 0.000 0.278 37 L C -1.355 175.320 176.870 -0.324 0.000 0.996 37 L CA 0.105 54.841 54.840 -0.174 0.000 0.831 37 L CB 1.043 43.044 42.059 -0.097 0.000 1.232 37 L HN 0.201 nan 8.230 nan 0.000 0.413 38 F N 3.844 123.647 119.950 -0.246 0.000 2.361 38 F HA 0.467 4.994 4.527 0.000 0.000 0.364 38 F C 0.364 176.165 175.800 0.002 0.000 1.120 38 F CA -0.254 57.608 58.000 -0.230 0.000 1.102 38 F CB 0.966 39.713 39.000 -0.423 0.000 1.183 38 F HN 0.500 nan 8.300 nan 0.000 0.476 39 N N 4.047 122.852 118.700 0.175 0.000 2.408 39 N HA 0.591 5.331 4.740 0.000 0.000 0.280 39 N C -1.426 174.251 175.510 0.279 0.000 1.002 39 N CA -0.648 52.458 53.050 0.094 0.000 0.907 39 N CB 1.449 39.944 38.487 0.013 0.000 1.161 39 N HN 0.560 nan 8.380 nan 0.000 0.488 40 Y N -0.883 119.500 120.300 0.138 0.000 2.741 40 Y HA 0.384 4.934 4.550 0.000 0.000 0.339 40 Y C -1.411 174.601 175.900 0.186 0.000 1.226 40 Y CA -1.465 56.752 58.100 0.196 0.000 1.072 40 Y CB 0.698 39.351 38.460 0.322 0.000 1.331 40 Y HN 0.243 nan 8.280 nan 0.000 0.453 41 N N 1.968 120.910 118.700 0.403 0.000 2.402 41 N HA 0.030 4.770 4.740 0.000 0.000 0.252 41 N C 0.057 175.757 175.510 0.317 0.000 1.118 41 N CA 0.420 53.617 53.050 0.244 0.000 0.945 41 N CB 0.206 38.897 38.487 0.339 0.000 1.147 41 N HN 0.956 nan 8.380 nan 0.000 0.495 42 N N 2.354 121.108 118.700 0.089 0.000 2.571 42 N HA -0.107 4.634 4.740 0.000 0.000 0.189 42 N C 1.160 176.698 175.510 0.047 0.000 1.154 42 N CA 0.268 53.449 53.050 0.218 0.000 0.907 42 N CB 0.255 38.780 38.487 0.063 0.000 0.977 42 N HN 0.431 nan 8.380 nan 0.000 0.449 43 K N 0.264 120.521 120.400 -0.239 0.000 2.305 43 K HA 0.043 4.363 4.320 0.000 0.000 0.199 43 K C 0.302 176.658 176.600 -0.406 0.000 1.047 43 K CA 0.638 56.650 56.287 -0.459 0.000 0.976 43 K CB 0.095 32.074 32.500 -0.869 0.000 0.765 43 K HN 0.263 nan 8.250 nan 0.000 0.474 44 F N -0.465 119.509 119.950 0.040 0.000 2.682 44 F HA 0.257 4.784 4.527 0.000 0.000 0.308 44 F C 0.481 176.059 175.800 -0.369 0.000 1.093 44 F CA -0.820 57.089 58.000 -0.152 0.000 1.244 44 F CB 0.557 39.435 39.000 -0.203 0.000 1.052 44 F HN -0.065 nan 8.300 nan 0.000 0.573 45 H N 0.233 119.490 119.070 0.311 0.000 2.990 45 H HA 0.407 4.963 4.556 0.000 0.000 0.343 45 H C -1.080 174.297 175.328 0.081 0.000 1.270 45 H CA -0.944 55.212 56.048 0.180 0.000 1.118 45 H CB 1.885 31.722 29.762 0.125 0.000 1.861 45 H HN 0.060 nan 8.280 nan 0.000 0.544 46 N N -0.889 117.866 118.700 0.092 0.000 3.039 46 N HA 0.490 5.230 4.740 0.000 0.000 0.257 46 N C -1.790 173.698 175.510 -0.038 0.000 1.497 46 N CA -0.739 52.312 53.050 0.002 0.000 0.861 46 N CB 2.287 40.834 38.487 0.099 0.000 1.479 46 N HN 0.138 nan 8.380 nan 0.000 0.547 47 V N 1.031 120.903 119.914 -0.069 0.000 2.483 47 V HA 0.463 4.583 4.120 0.000 0.000 0.297 47 V C -0.604 175.546 176.094 0.093 0.000 1.027 47 V CA -0.597 61.593 62.300 -0.183 0.000 0.855 47 V CB 1.312 32.657 31.823 -0.797 0.000 0.995 47 V HN 0.487 nan 8.190 nan 0.000 0.424 48 L N 4.234 125.549 121.223 0.154 0.000 2.341 48 L HA 0.610 4.950 4.340 0.000 0.000 0.278 48 L C -0.220 176.790 176.870 0.234 0.000 1.005 48 L CA -0.479 54.477 54.840 0.194 0.000 0.818 48 L CB 2.067 44.205 42.059 0.133 0.000 1.259 48 L HN 0.652 nan 8.230 nan 0.000 0.418 49 Q N 3.288 123.222 119.800 0.224 0.000 2.274 49 Q HA 0.608 4.948 4.340 0.000 0.000 0.256 49 Q C -0.980 175.027 176.000 0.012 0.000 0.927 49 Q CA -0.556 55.267 55.803 0.033 0.000 0.939 49 Q CB 1.783 30.587 28.738 0.109 0.000 1.201 49 Q HN 0.583 nan 8.270 nan 0.000 0.426 50 V N 0.282 120.184 119.914 -0.019 0.000 3.156 50 V HA 0.622 4.742 4.120 0.000 0.000 0.310 50 V C -0.939 175.150 176.094 -0.009 0.000 1.234 50 V CA -0.977 61.334 62.300 0.018 0.000 1.065 50 V CB 1.718 33.585 31.823 0.073 0.000 1.088 50 V HN 0.948 nan 8.190 nan 0.000 0.451 51 D N -0.803 119.560 120.400 -0.061 0.000 2.432 51 D HA 0.266 4.906 4.640 0.000 0.000 0.258 51 D C 0.983 177.018 176.300 -0.442 0.000 1.146 51 D CA -0.131 53.769 54.000 -0.167 0.000 1.015 51 D CB 1.078 41.806 40.800 -0.120 0.000 1.107 51 D HN 0.770 nan 8.370 nan 0.000 0.529 52 Q N -0.598 118.762 119.800 -0.734 0.000 2.096 52 Q HA -0.303 4.037 4.340 0.000 0.000 0.204 52 Q C 1.751 177.543 176.000 -0.346 0.000 0.982 52 Q CA 1.874 57.102 55.803 -0.959 0.000 0.850 52 Q CB -0.023 28.358 28.738 -0.596 0.000 0.901 52 Q HN 0.722 nan 8.270 nan 0.000 0.422 53 E N -0.095 119.984 120.200 -0.202 0.000 2.031 53 E HA -0.261 4.089 4.350 0.000 0.000 0.193 53 E C 1.976 178.541 176.600 -0.058 0.000 0.994 53 E CA 1.545 57.888 56.400 -0.096 0.000 0.800 53 E CB -0.049 29.607 29.700 -0.073 0.000 0.752 53 E HN 0.522 nan 8.360 nan 0.000 0.447 54 Q N -0.523 119.245 119.800 -0.053 0.000 2.167 54 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 54 Q C 2.009 178.025 176.000 0.027 0.000 0.970 54 Q CA 1.316 57.112 55.803 -0.012 0.000 0.855 54 Q CB -0.237 28.500 28.738 -0.002 0.000 0.911 54 Q HN 0.328 nan 8.270 nan 0.000 0.438 55 F N 1.957 121.825 119.950 -0.137 0.000 2.102 55 F HA -0.177 4.350 4.527 0.000 0.000 0.298 55 F C 1.813 177.599 175.800 -0.023 0.000 1.105 55 F CA 1.507 59.468 58.000 -0.066 0.000 1.239 55 F CB 0.079 38.988 39.000 -0.151 0.000 0.991 55 F HN -0.170 nan 8.300 nan 0.000 0.474 56 K N -0.220 120.190 120.400 0.018 0.000 2.097 56 K HA -0.119 4.201 4.320 0.000 0.000 0.206 56 K C 1.904 178.449 176.600 -0.092 0.000 1.049 56 K CA 1.630 57.889 56.287 -0.047 0.000 0.933 56 K CB -0.424 32.093 32.500 0.028 0.000 0.717 56 K HN 0.382 nan 8.250 nan 0.000 0.442 57 S N -0.344 115.317 115.700 -0.066 0.000 2.577 57 S HA 0.067 4.537 4.470 0.000 0.000 0.219 57 S C 0.696 175.259 174.600 -0.063 0.000 0.962 57 S CA -0.312 57.854 58.200 -0.055 0.000 0.921 57 S CB -0.394 62.785 63.200 -0.034 0.000 0.789 57 S HN 0.329 nan 8.310 nan 0.000 0.497 58 c N 2.603 121.146 118.600 -0.094 0.000 4.235 58 c HA -0.140 4.430 4.570 0.000 0.000 0.301 58 c C 0.403 174.475 174.090 -0.029 0.000 1.409 58 c CA 0.185 56.469 56.329 -0.075 0.000 2.024 58 c CB -2.910 39.556 42.510 -0.074 0.000 1.286 58 c HN 0.816 nan 8.230 nan 0.000 0.746 59 N N 0.562 119.252 118.700 -0.017 0.000 2.419 59 N HA 0.342 5.083 4.740 0.000 0.000 0.264 59 N C 0.607 176.123 175.510 0.010 0.000 1.031 59 N CA 0.750 53.796 53.050 -0.006 0.000 0.951 59 N CB 1.279 39.759 38.487 -0.010 0.000 1.101 59 N HN 0.660 nan 8.380 nan 0.000 0.488 60 S N 0.748 116.454 115.700 0.010 0.000 2.664 60 S HA 0.028 4.498 4.470 0.000 0.000 0.245 60 S C 1.377 175.983 174.600 0.011 0.000 1.019 60 S CA -0.220 57.993 58.200 0.021 0.000 0.996 60 S CB -0.264 62.951 63.200 0.026 0.000 0.878 60 S HN 0.492 nan 8.310 nan 0.000 0.493 61 S N 0.958 116.660 115.700 0.003 0.000 2.387 61 S HA 0.123 4.594 4.470 0.000 0.000 0.226 61 S C 0.999 175.599 174.600 -0.002 0.000 1.026 61 S CA 0.648 58.847 58.200 -0.001 0.000 0.972 61 S CB -0.305 62.892 63.200 -0.005 0.000 0.814 61 S HN 0.431 nan 8.310 nan 0.000 0.477 62 S N 3.401 119.101 115.700 -0.000 0.000 2.112 62 S HA 0.442 4.913 4.470 0.000 0.000 0.151 62 S C -2.759 171.841 174.600 0.001 0.000 1.723 62 S CA -1.511 56.688 58.200 -0.003 0.000 1.263 62 S CB 0.468 63.664 63.200 -0.007 0.000 1.194 62 S HN 0.392 nan 8.310 nan 0.000 0.419 63 P HA 0.281 nan 4.420 nan 0.000 0.274 63 P C 0.653 177.955 177.300 0.003 0.000 1.231 63 P CA -0.272 62.837 63.100 0.014 0.000 0.790 63 P CB 1.246 32.959 31.700 0.022 0.000 0.951 64 A N 2.161 124.988 122.820 0.012 0.000 1.970 64 A HA 0.369 4.689 4.320 0.000 0.000 0.216 64 A C 1.066 178.648 177.584 -0.004 0.000 1.170 64 A CA 1.449 53.492 52.037 0.010 0.000 0.645 64 A CB -0.521 18.494 19.000 0.024 0.000 0.816 64 A HN 0.817 nan 8.150 nan 0.000 0.447 65 A N -1.511 121.304 122.820 -0.008 0.000 2.589 65 A HA 0.600 4.920 4.320 0.000 0.000 0.296 65 A C -0.557 176.935 177.584 -0.154 0.000 1.062 65 A CA 0.271 52.233 52.037 -0.125 0.000 0.686 65 A CB 0.717 19.629 19.000 -0.146 0.000 1.282 65 A HN 0.712 nan 8.150 nan 0.000 0.404 66 S N 0.804 116.328 115.700 -0.294 0.000 2.552 66 S HA 0.752 5.222 4.470 0.000 0.000 0.314 66 S C -1.605 172.807 174.600 -0.313 0.000 1.099 66 S CA -0.264 57.834 58.200 -0.171 0.000 1.070 66 S CB 0.239 63.394 63.200 -0.075 0.000 0.998 66 S HN 0.517 nan 8.310 nan 0.000 0.474 67 Y N 2.136 122.437 120.300 0.002 0.000 2.377 67 Y HA 0.492 5.043 4.550 0.000 0.000 0.339 67 Y C 1.334 177.283 175.900 0.082 0.000 1.011 67 Y CA -0.717 57.393 58.100 0.016 0.000 1.093 67 Y CB 2.223 40.658 38.460 -0.041 0.000 1.201 67 Y HN 0.725 nan 8.280 nan 0.000 0.455 68 T N -3.769 110.932 114.554 0.246 0.000 3.541 68 T HA 0.059 4.409 4.350 0.000 0.000 0.309 68 T C 0.889 175.701 174.700 0.186 0.000 0.973 68 T CA 0.185 62.439 62.100 0.257 0.000 0.993 68 T CB -0.481 68.471 68.868 0.141 0.000 1.206 68 T HN 0.558 nan 8.240 nan 0.000 0.489 69 S N 0.723 116.509 115.700 0.144 0.000 2.496 69 S HA 0.419 4.889 4.470 0.000 0.000 0.224 69 S C 2.195 176.690 174.600 -0.174 0.000 0.996 69 S CA 0.877 59.080 58.200 0.004 0.000 0.927 69 S CB -0.608 62.604 63.200 0.020 0.000 0.774 69 S HN 1.576 nan 8.310 nan 0.000 0.524 70 G N 0.607 109.117 108.800 -0.483 0.000 2.199 70 G HA2 -0.050 3.910 3.960 0.000 0.000 0.254 70 G HA3 -0.050 3.910 3.960 0.000 0.000 0.254 70 G C 0.327 174.821 174.900 -0.677 0.000 0.982 70 G CA -0.236 44.207 45.100 -1.096 0.000 0.632 70 G HN 1.736 nan 8.290 nan 0.000 0.529 71 A N 0.679 123.319 122.820 -0.300 0.000 3.448 71 A HA 0.529 4.849 4.320 0.000 0.000 0.232 71 A C -0.416 177.149 177.584 -0.032 0.000 1.018 71 A CA -0.050 51.912 52.037 -0.124 0.000 0.996 71 A CB 0.416 19.356 19.000 -0.100 0.000 1.283 71 A HN 0.187 nan 8.150 nan 0.000 0.586 72 D N 1.427 121.848 120.400 0.035 0.000 2.371 72 D HA 0.180 4.820 4.640 0.000 0.000 0.256 72 D C -0.028 176.268 176.300 -0.008 0.000 1.193 72 D CA 0.755 54.773 54.000 0.031 0.000 0.881 72 D CB 1.583 42.372 40.800 -0.019 0.000 1.143 72 D HN 0.240 nan 8.370 nan 0.000 0.473 73 S N 2.807 118.495 115.700 -0.020 0.000 2.420 73 S HA 0.429 4.899 4.470 0.000 0.000 0.313 73 S C -0.262 174.301 174.600 -0.061 0.000 1.079 73 S CA -0.772 57.407 58.200 -0.035 0.000 1.104 73 S CB -0.067 63.125 63.200 -0.014 0.000 0.969 73 S HN 0.277 nan 8.310 nan 0.000 0.471 74 I N 7.887 128.388 120.570 -0.116 0.000 2.382 74 I HA 0.373 4.543 4.170 0.000 0.000 0.285 74 I C -2.104 173.960 176.117 -0.089 0.000 1.007 74 I CA -2.434 58.779 61.300 -0.145 0.000 1.142 74 I CB 1.983 39.784 38.000 -0.333 0.000 1.289 74 I HN 0.442 nan 8.210 nan 0.000 0.453 75 P HA 0.179 nan 4.420 nan 0.000 0.275 75 P C -0.929 176.323 177.300 -0.080 0.000 1.228 75 P CA -0.171 62.911 63.100 -0.030 0.000 0.786 75 P CB 1.215 32.919 31.700 0.006 0.000 0.927 76 L N 4.109 125.277 121.223 -0.091 0.000 2.356 76 L HA 0.308 4.649 4.340 0.000 0.000 0.264 76 L C 1.460 178.298 176.870 -0.053 0.000 1.029 76 L CA -0.404 54.321 54.840 -0.191 0.000 0.897 76 L CB 0.863 42.796 42.059 -0.210 0.000 1.256 76 L HN 0.347 nan 8.230 nan 0.000 0.444 77 K N 2.112 122.508 120.400 -0.007 0.000 2.498 77 K HA 0.328 4.648 4.320 0.000 0.000 0.207 77 K C -0.044 176.617 176.600 0.103 0.000 1.033 77 K CA -0.286 56.034 56.287 0.054 0.000 1.138 77 K CB 0.735 33.268 32.500 0.054 0.000 0.860 77 K HN 0.450 nan 8.250 nan 0.000 0.490 78 R N 1.557 122.154 120.500 0.161 0.000 2.535 78 R HA 0.329 4.669 4.340 0.000 0.000 0.274 78 R C -2.884 173.600 176.300 0.306 0.000 1.090 78 R CA -1.660 54.578 56.100 0.229 0.000 0.930 78 R CB 2.198 32.664 30.300 0.276 0.000 1.223 78 R HN 0.051 nan 8.270 nan 0.000 0.441 79 P HA 0.308 nan 4.420 nan 0.000 0.272 79 P C 0.081 177.466 177.300 0.142 0.000 1.230 79 P CA 0.267 63.472 63.100 0.175 0.000 0.788 79 P CB 1.266 33.029 31.700 0.105 0.000 0.949 80 G N 0.399 109.262 108.800 0.104 0.000 2.293 80 G HA2 0.074 4.034 3.960 0.000 0.000 0.282 80 G HA3 0.074 4.034 3.960 0.000 0.000 0.282 80 G C -1.404 173.431 174.900 -0.108 0.000 1.299 80 G CA -0.653 44.410 45.100 -0.061 0.000 1.018 80 G HN 0.590 nan 8.290 nan 0.000 0.478 81 T N 0.800 115.147 114.554 -0.345 0.000 2.797 81 T HA 0.700 5.050 4.350 0.000 0.000 0.279 81 T C -1.079 173.156 174.700 -0.776 0.000 0.991 81 T CA -0.030 61.820 62.100 -0.417 0.000 0.979 81 T CB 1.059 69.692 68.868 -0.393 0.000 0.943 81 T HN 0.476 nan 8.240 nan 0.000 0.444 82 F N 1.847 121.449 119.950 -0.580 0.000 2.532 82 F HA 0.615 5.142 4.527 0.000 0.000 0.321 82 F C -0.658 174.580 175.800 -0.937 0.000 1.089 82 F CA -1.255 56.397 58.000 -0.581 0.000 0.926 82 F CB 1.385 40.223 39.000 -0.270 0.000 1.168 82 F HN 0.473 nan 8.300 nan 0.000 0.459 83 Y N 1.961 121.945 120.300 -0.526 0.000 2.376 83 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 83 Y C -1.012 174.542 175.900 -0.577 0.000 0.965 83 Y CA -1.366 56.415 58.100 -0.531 0.000 1.078 83 Y CB 1.433 39.593 38.460 -0.500 0.000 1.193 83 Y HN 0.345 nan 8.280 nan 0.000 0.452 84 F N 3.729 123.851 119.950 0.287 0.000 2.576 84 F HA 0.784 5.311 4.527 0.000 0.000 0.313 84 F C -0.871 175.187 175.800 0.429 0.000 1.078 84 F CA -1.137 57.006 58.000 0.238 0.000 0.921 84 F CB 1.961 40.962 39.000 0.000 0.000 1.232 84 F HN 0.272 nan 8.300 nan 0.000 0.459 85 L N 0.081 121.620 121.223 0.527 0.000 2.568 85 L HA 0.756 5.096 4.340 0.000 0.000 0.257 85 L C -1.231 175.908 176.870 0.448 0.000 1.024 85 L CA -0.990 54.154 54.840 0.507 0.000 0.854 85 L CB 1.206 43.447 42.059 0.303 0.000 1.460 85 L HN 0.723 nan 8.230 nan 0.000 0.409 86 C N 0.879 120.380 119.300 0.335 0.000 2.347 86 C HA 0.722 5.182 4.460 0.000 0.000 0.353 86 C C 1.620 176.684 174.990 0.123 0.000 1.273 86 C CA 0.499 59.656 59.018 0.231 0.000 1.861 86 C CB 0.083 27.867 27.740 0.073 0.000 2.420 86 C HN 1.078 nan 8.230 nan 0.000 0.542 87 G N 5.990 114.844 108.800 0.089 0.000 2.985 87 G HA2 0.134 4.094 3.960 0.000 0.000 0.209 87 G HA3 0.134 4.094 3.960 0.000 0.000 0.209 87 G C 0.633 175.509 174.900 -0.040 0.000 1.165 87 G CA 0.036 45.155 45.100 0.031 0.000 0.776 87 G HN 0.719 nan 8.290 nan 0.000 0.541 88 I N 1.568 122.069 120.570 -0.115 0.000 2.683 88 I HA 0.126 4.296 4.170 0.000 0.000 0.286 88 I C -2.002 173.935 176.117 -0.301 0.000 1.175 88 I CA -3.018 58.103 61.300 -0.298 0.000 1.429 88 I CB 0.460 38.070 38.000 -0.649 0.000 1.371 88 I HN -0.104 nan 8.210 nan 0.000 0.569 89 P HA -0.020 nan 4.420 nan 0.000 0.257 89 P C 0.939 178.201 177.300 -0.064 0.000 1.153 89 P CA 1.220 64.257 63.100 -0.106 0.000 0.762 89 P CB 0.234 31.886 31.700 -0.080 0.000 0.743 90 G N 2.395 111.195 108.800 0.001 0.000 2.284 90 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 90 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 90 G C 1.145 176.133 174.900 0.147 0.000 0.997 90 G CA 0.475 45.612 45.100 0.062 0.000 0.621 90 G HN 0.670 nan 8.290 nan 0.000 0.534 91 H N -0.807 118.247 119.070 -0.027 0.000 2.389 91 H HA -0.078 4.478 4.556 0.000 0.000 0.299 91 H C 2.874 178.157 175.328 -0.074 0.000 1.081 91 H CA 1.261 57.284 56.048 -0.042 0.000 1.345 91 H CB -0.042 29.704 29.762 -0.026 0.000 1.393 91 H HN 0.559 nan 8.280 nan 0.000 0.520 92 c N 1.361 120.003 118.600 0.069 0.000 2.429 92 c HA -0.137 4.433 4.570 0.000 0.000 0.277 92 c C 2.539 176.613 174.090 -0.026 0.000 1.262 92 c CA 1.155 57.482 56.329 -0.004 0.000 1.733 92 c CB -0.623 41.882 42.510 -0.009 0.000 2.010 92 c HN 0.516 nan 8.230 nan 0.000 0.483 93 Q N 0.486 120.281 119.800 -0.008 0.000 2.224 93 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 93 Q C 1.880 177.876 176.000 -0.007 0.000 0.970 93 Q CA 1.180 56.974 55.803 -0.015 0.000 0.865 93 Q CB -0.253 28.482 28.738 -0.006 0.000 0.922 93 Q HN 0.670 nan 8.270 nan 0.000 0.445 94 L N -1.387 119.835 121.223 -0.001 0.000 2.610 94 L HA 0.133 4.473 4.340 0.000 0.000 0.232 94 L C 0.959 177.830 176.870 0.001 0.000 1.149 94 L CA 0.569 55.404 54.840 -0.009 0.000 0.872 94 L CB -0.038 42.001 42.059 -0.034 0.000 0.992 94 L HN 0.480 nan 8.230 nan 0.000 0.447 95 G N -0.282 108.521 108.800 0.005 0.000 2.168 95 G HA2 -0.270 3.690 3.960 0.000 0.000 0.197 95 G HA3 -0.270 3.690 3.960 0.000 0.000 0.197 95 G C 0.308 175.255 174.900 0.079 0.000 0.997 95 G CA -0.269 44.867 45.100 0.060 0.000 0.658 95 G HN 0.354 nan 8.290 nan 0.000 0.513 96 Q N 0.939 120.683 119.800 -0.093 0.000 2.837 96 Q HA 0.466 4.806 4.340 0.000 0.000 0.235 96 Q C 0.259 176.086 176.000 -0.289 0.000 1.348 96 Q CA 0.170 55.710 55.803 -0.438 0.000 0.990 96 Q CB -0.354 27.970 28.738 -0.691 0.000 1.570 96 Q HN 0.678 nan 8.270 nan 0.000 0.575 97 K N -0.801 119.629 120.400 0.051 0.000 2.568 97 K HA 0.691 5.011 4.320 0.000 0.000 0.273 97 K C -1.795 175.189 176.600 0.639 0.000 0.951 97 K CA -1.024 55.521 56.287 0.430 0.000 0.854 97 K CB 1.977 34.558 32.500 0.136 0.000 1.424 97 K HN 0.057 nan 8.250 nan 0.000 0.427 98 V N 0.591 121.009 119.914 0.840 0.000 2.891 98 V HA 0.368 4.488 4.120 0.000 0.000 0.304 98 V C -1.637 174.720 176.094 0.438 0.000 1.171 98 V CA -0.385 62.312 62.300 0.663 0.000 0.943 98 V CB 1.941 34.085 31.823 0.535 0.000 1.037 98 V HN 0.940 nan 8.190 nan 0.000 0.427 99 E N 6.241 126.565 120.200 0.208 0.000 2.156 99 E HA 0.523 4.873 4.350 0.000 0.000 0.279 99 E C -1.345 175.179 176.600 -0.127 0.000 0.965 99 E CA -0.702 55.560 56.400 -0.229 0.000 0.789 99 E CB 1.316 30.853 29.700 -0.271 0.000 1.098 99 E HN 0.584 nan 8.360 nan 0.000 0.397 100 I N 4.427 124.861 120.570 -0.227 0.000 2.389 100 I HA 0.294 4.464 4.170 0.000 0.000 0.288 100 I C -0.311 175.680 176.117 -0.211 0.000 0.999 100 I CA -0.724 60.397 61.300 -0.298 0.000 1.129 100 I CB 1.393 39.182 38.000 -0.351 0.000 1.288 100 I HN 0.494 nan 8.210 nan 0.000 0.444 101 K N 5.347 125.651 120.400 -0.160 0.000 2.293 101 K HA 0.566 4.886 4.320 0.000 0.000 0.267 101 K C -0.783 175.837 176.600 0.034 0.000 1.010 101 K CA -0.584 55.678 56.287 -0.041 0.000 0.875 101 K CB 2.303 34.788 32.500 -0.024 0.000 1.106 101 K HN 0.294 nan 8.250 nan 0.000 0.450 102 V N 3.661 123.628 119.914 0.089 0.000 2.439 102 V HA 0.143 4.263 4.120 0.000 0.000 0.282 102 V C -0.131 176.003 176.094 0.067 0.000 1.039 102 V CA -0.397 61.964 62.300 0.101 0.000 0.913 102 V CB 0.797 32.721 31.823 0.169 0.000 0.983 102 V HN 0.891 nan 8.190 nan 0.000 0.460 103 D N 0.000 120.399 120.400 -0.001 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 54.022 54.000 0.036 0.000 0.868 103 D CB 0.000 40.861 40.800 0.102 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683