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_C 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 A N 1.169 124.023 122.820 0.057 0.000 2.392 2 A HA 0.615 4.935 4.320 0.000 0.000 0.289 2 A C -0.811 176.773 177.584 0.001 0.000 1.309 2 A CA -0.043 52.015 52.037 0.035 0.000 0.920 2 A CB -0.262 18.750 19.000 0.021 0.000 1.395 2 A HN 0.244 nan 8.150 nan 0.000 0.511 3 T N 0.860 115.414 114.554 -0.000 0.000 2.893 3 T HA 0.587 4.937 4.350 0.000 0.000 0.293 3 T C -0.435 174.200 174.700 -0.108 0.000 1.027 3 T CA -0.541 61.487 62.100 -0.119 0.000 0.988 3 T CB 1.954 70.654 68.868 -0.280 0.000 1.043 3 T HN 0.562 nan 8.240 nan 0.000 0.461 4 V N 3.596 123.417 119.914 -0.156 0.000 2.370 4 V HA 0.325 4.445 4.120 0.000 0.000 0.279 4 V C -0.632 175.381 176.094 -0.135 0.000 1.029 4 V CA -0.747 61.521 62.300 -0.053 0.000 0.870 4 V CB 0.406 32.208 31.823 -0.035 0.000 0.984 4 V HN 0.835 nan 8.190 nan 0.000 0.451 5 H N 3.072 122.182 119.070 0.066 0.000 2.556 5 H HA 0.368 4.924 4.556 0.000 0.000 0.310 5 H C 0.078 175.503 175.328 0.162 0.000 1.057 5 H CA -0.450 55.707 56.048 0.182 0.000 1.264 5 H CB 0.744 30.725 29.762 0.364 0.000 1.404 5 H HN 0.485 nan 8.280 nan 0.000 0.462 6 K N 3.717 124.253 120.400 0.226 0.000 2.292 6 K HA 0.173 4.493 4.320 0.000 0.000 0.290 6 K C -0.596 175.903 176.600 -0.168 0.000 1.083 6 K CA -0.459 55.833 56.287 0.007 0.000 0.918 6 K CB 0.342 32.847 32.500 0.009 0.000 1.089 6 K HN 0.398 nan 8.250 nan 0.000 0.473 7 V N 4.206 123.728 119.914 -0.654 0.000 2.458 7 V HA 0.048 4.168 4.120 0.000 0.000 0.287 7 V C 1.366 176.854 176.094 -1.010 0.000 1.009 7 V CA 1.216 62.670 62.300 -1.410 0.000 1.091 7 V CB 0.296 31.204 31.823 -1.524 0.000 0.960 7 V HN 1.152 nan 8.190 nan 0.000 0.476 8 G N 3.237 111.151 108.800 -1.476 0.000 2.148 8 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 8 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 8 G C 0.195 174.829 174.900 -0.443 0.000 0.981 8 G CA 0.169 44.741 45.100 -0.879 0.000 0.670 8 G HN 0.844 nan 8.290 nan 0.000 0.528 9 D N -0.567 119.707 120.400 -0.210 0.000 3.574 9 D HA -0.319 4.322 4.640 0.000 0.000 0.153 9 D C 2.088 178.357 176.300 -0.053 0.000 0.965 9 D CA 2.989 57.003 54.000 0.024 0.000 1.047 9 D CB -1.446 39.459 40.800 0.175 0.000 0.492 9 D HN 1.268 nan 8.370 nan 0.000 0.492 10 S N -0.767 114.927 115.700 -0.010 0.000 2.447 10 S HA -0.070 4.400 4.470 0.000 0.000 0.233 10 S C 1.731 176.300 174.600 -0.053 0.000 1.006 10 S CA 2.084 60.273 58.200 -0.020 0.000 0.957 10 S CB -0.248 62.958 63.200 0.009 0.000 0.773 10 S HN 0.479 nan 8.310 nan 0.000 0.507 11 T N 1.467 115.952 114.554 -0.115 0.000 2.904 11 T HA 0.389 4.739 4.350 0.000 0.000 0.267 11 T C 1.319 175.918 174.700 -0.169 0.000 1.059 11 T CA 0.881 62.880 62.100 -0.169 0.000 1.137 11 T CB -1.090 67.575 68.868 -0.339 0.000 0.879 11 T HN 0.997 nan 8.240 nan 0.000 0.467 12 G N 0.691 109.371 108.800 -0.199 0.000 2.593 12 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 12 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 12 G C -0.623 174.310 174.900 0.054 0.000 1.312 12 G CA -0.173 44.885 45.100 -0.070 0.000 0.896 12 G HN 0.498 nan 8.290 nan 0.000 0.574 13 W N 2.073 123.323 121.300 -0.082 0.000 2.288 13 W HA 0.578 5.238 4.660 0.000 0.000 0.325 13 W C -0.057 176.324 176.519 -0.230 0.000 1.019 13 W CA 0.231 57.500 57.345 -0.126 0.000 1.403 13 W CB 0.899 30.332 29.460 -0.045 0.000 1.226 13 W HN 0.919 nan 8.180 nan 0.000 0.391 14 T N 1.967 116.333 114.554 -0.312 0.000 2.762 14 T HA 0.298 4.648 4.350 0.000 0.000 0.301 14 T C 0.518 175.026 174.700 -0.320 0.000 1.299 14 T CA 0.042 61.880 62.100 -0.437 0.000 1.005 14 T CB 1.620 70.420 68.868 -0.112 0.000 1.377 14 T HN 0.264 nan 8.240 nan 0.000 0.504 15 T N 0.639 115.066 114.554 -0.212 0.000 3.058 15 T HA 0.186 4.536 4.350 0.000 0.000 0.278 15 T C 1.683 176.329 174.700 -0.089 0.000 0.974 15 T CA -0.050 61.942 62.100 -0.179 0.000 0.893 15 T CB 0.123 68.766 68.868 -0.376 0.000 1.138 15 T HN 0.296 nan 8.240 nan 0.000 0.529 16 L N 2.980 124.181 121.223 -0.036 0.000 2.079 16 L HA 0.201 4.542 4.340 0.000 0.000 0.210 16 L C 0.702 177.565 176.870 -0.011 0.000 1.081 16 L CA 1.433 56.264 54.840 -0.015 0.000 0.752 16 L CB -0.233 41.835 42.059 0.015 0.000 0.896 16 L HN 0.486 nan 8.230 nan 0.000 0.433 17 V N -5.024 114.891 119.914 0.001 0.000 2.962 17 V HA 0.638 4.758 4.120 0.000 0.000 0.313 17 V C -2.618 173.494 176.094 0.029 0.000 1.099 17 V CA -2.056 60.253 62.300 0.015 0.000 0.971 17 V CB 0.839 32.681 31.823 0.031 0.000 1.028 17 V HN -0.051 nan 8.190 nan 0.000 0.430 18 P HA 0.362 nan 4.420 nan 0.000 0.271 18 P C -1.665 175.655 177.300 0.033 0.000 1.220 18 P CA 0.433 63.544 63.100 0.019 0.000 0.768 18 P CB -0.027 31.670 31.700 -0.005 0.000 0.848 19 Y N 1.637 121.859 120.300 -0.130 0.000 2.396 19 Y HA 0.248 4.798 4.550 0.000 0.000 0.332 19 Y C -0.604 175.103 175.900 -0.322 0.000 1.034 19 Y CA -0.913 57.022 58.100 -0.275 0.000 1.057 19 Y CB 1.635 39.812 38.460 -0.471 0.000 1.220 19 Y HN 0.249 nan 8.280 nan 0.000 0.440 20 D N 5.288 125.236 120.400 -0.753 0.000 2.435 20 D HA 0.029 4.669 4.640 0.000 0.000 0.230 20 D C 0.211 176.364 176.300 -0.245 0.000 1.215 20 D CA 0.470 54.252 54.000 -0.365 0.000 0.947 20 D CB 0.157 40.795 40.800 -0.270 0.000 1.048 20 D HN 0.733 nan 8.370 nan 0.000 0.512 21 Y N 1.670 122.144 120.300 0.291 0.000 2.352 21 Y HA -0.123 4.428 4.550 0.000 0.000 0.292 21 Y C 2.406 178.580 175.900 0.456 0.000 1.136 21 Y CA 0.891 59.291 58.100 0.500 0.000 1.227 21 Y CB 0.065 38.821 38.460 0.493 0.000 0.991 21 Y HN 0.509 nan 8.280 nan 0.000 0.545 22 A N 0.375 123.446 122.820 0.419 0.000 1.898 22 A HA -0.188 4.133 4.320 0.000 0.000 0.216 22 A C 2.131 179.861 177.584 0.243 0.000 1.181 22 A CA 1.608 53.841 52.037 0.327 0.000 0.620 22 A CB -0.387 18.759 19.000 0.244 0.000 0.819 22 A HN 0.362 nan 8.150 nan 0.000 0.442 23 K N -1.933 118.567 120.400 0.166 0.000 2.097 23 K HA -0.168 4.153 4.320 0.000 0.000 0.205 23 K C 1.771 178.454 176.600 0.139 0.000 1.050 23 K CA 1.343 57.686 56.287 0.094 0.000 0.938 23 K CB -0.236 32.266 32.500 0.003 0.000 0.718 23 K HN 0.726 nan 8.250 nan 0.000 0.442 24 W N 1.653 123.011 121.300 0.096 0.000 2.355 24 W HA -0.210 4.450 4.660 0.000 0.000 0.309 24 W C 2.089 178.738 176.519 0.217 0.000 1.206 24 W CA 2.057 59.509 57.345 0.179 0.000 1.284 24 W CB -0.305 29.360 29.460 0.342 0.000 1.145 24 W HN 0.042 nan 8.180 nan 0.000 0.502 25 A N -0.264 122.728 122.820 0.287 0.000 1.902 25 A HA -0.184 4.136 4.320 0.000 0.000 0.217 25 A C 2.015 179.616 177.584 0.029 0.000 1.181 25 A CA 2.135 54.255 52.037 0.138 0.000 0.623 25 A CB -1.213 17.988 19.000 0.335 0.000 0.818 25 A HN 0.259 nan 8.150 nan 0.000 0.443 26 S N 0.118 115.841 115.700 0.039 0.000 2.481 26 S HA -0.035 4.435 4.470 0.000 0.000 0.231 26 S C 1.749 176.295 174.600 -0.090 0.000 0.996 26 S CA 1.108 59.308 58.200 0.000 0.000 0.942 26 S CB -0.092 63.127 63.200 0.032 0.000 0.768 26 S HN 0.569 nan 8.310 nan 0.000 0.520 27 S N 1.591 117.191 115.700 -0.166 0.000 2.593 27 S HA 0.221 4.691 4.470 0.000 0.000 0.217 27 S C 0.358 174.759 174.600 -0.331 0.000 0.966 27 S CA -0.164 57.914 58.200 -0.203 0.000 0.914 27 S CB 0.055 63.157 63.200 -0.164 0.000 0.776 27 S HN 0.406 nan 8.310 nan 0.000 0.523 28 N N 1.434 119.847 118.700 -0.478 0.000 2.312 28 N HA 0.361 5.101 4.740 0.000 0.000 0.296 28 N C -1.125 173.925 175.510 -0.767 0.000 1.193 28 N CA -0.480 52.148 53.050 -0.703 0.000 0.773 28 N CB 1.473 39.289 38.487 -1.118 0.000 1.435 28 N HN 0.059 nan 8.380 nan 0.000 0.484 29 K N 1.282 121.211 120.400 -0.785 0.000 2.394 29 K HA 0.434 4.754 4.320 0.000 0.000 0.260 29 K C -1.090 174.970 176.600 -0.899 0.000 0.967 29 K CA -0.384 55.517 56.287 -0.644 0.000 0.855 29 K CB 1.107 33.355 32.500 -0.420 0.000 1.101 29 K HN 0.337 nan 8.250 nan 0.000 0.433 30 F N 2.037 121.769 119.950 -0.363 0.000 2.427 30 F HA 0.364 4.891 4.527 0.000 0.000 0.346 30 F C 0.503 176.234 175.800 -0.115 0.000 1.120 30 F CA -0.629 57.150 58.000 -0.369 0.000 1.033 30 F CB 1.053 39.838 39.000 -0.359 0.000 1.126 30 F HN 0.445 nan 8.300 nan 0.000 0.462 31 H N 0.529 119.661 119.070 0.103 0.000 2.747 31 H HA 0.493 5.050 4.556 0.000 0.000 0.371 31 H C -0.782 174.586 175.328 0.066 0.000 1.161 31 H CA -1.573 54.520 56.048 0.074 0.000 1.167 31 H CB 2.038 31.830 29.762 0.049 0.000 1.732 31 H HN 0.305 nan 8.280 nan 0.000 0.544 32 V N 1.755 121.778 119.914 0.182 0.000 2.720 32 V HA 0.015 4.135 4.120 0.000 0.000 0.307 32 V C 1.356 177.509 176.094 0.098 0.000 1.071 32 V CA 2.013 64.377 62.300 0.106 0.000 1.199 32 V CB 0.438 32.309 31.823 0.080 0.000 0.900 32 V HN 1.227 nan 8.190 nan 0.000 0.494 33 G N 3.247 112.088 108.800 0.068 0.000 2.254 33 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 33 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 33 G C 0.032 174.973 174.900 0.069 0.000 1.003 33 G CA 0.084 45.221 45.100 0.061 0.000 0.622 33 G HN 0.659 nan 8.290 nan 0.000 0.507 34 D N 0.868 121.327 120.400 0.098 0.000 2.398 34 D HA 0.598 5.238 4.640 0.000 0.000 0.247 34 D C 0.849 177.204 176.300 0.091 0.000 1.227 34 D CA 0.990 55.074 54.000 0.140 0.000 0.980 34 D CB 1.370 42.324 40.800 0.256 0.000 1.106 34 D HN 0.772 nan 8.370 nan 0.000 0.493 35 S N -0.807 114.974 115.700 0.135 0.000 2.588 35 S HA 0.694 5.165 4.470 0.000 0.000 0.275 35 S C -0.880 173.775 174.600 0.093 0.000 1.130 35 S CA -0.979 57.254 58.200 0.055 0.000 0.855 35 S CB 1.055 64.269 63.200 0.025 0.000 1.116 35 S HN 0.297 nan 8.310 nan 0.000 0.472 36 L N 1.516 122.715 121.223 -0.041 0.000 2.331 36 L HA 0.687 5.027 4.340 0.000 0.000 0.275 36 L C -1.160 175.618 176.870 -0.153 0.000 1.022 36 L CA -1.047 53.721 54.840 -0.120 0.000 0.812 36 L CB 1.630 43.488 42.059 -0.335 0.000 1.257 36 L HN 0.653 nan 8.230 nan 0.000 0.435 37 L N 2.688 123.777 121.223 -0.224 0.000 2.342 37 L HA 0.526 4.866 4.340 0.000 0.000 0.276 37 L C -1.355 175.326 176.870 -0.314 0.000 0.997 37 L CA 0.097 54.838 54.840 -0.165 0.000 0.838 37 L CB 1.004 43.010 42.059 -0.090 0.000 1.224 37 L HN 0.202 nan 8.230 nan 0.000 0.416 38 F N 3.792 123.590 119.950 -0.254 0.000 2.361 38 F HA 0.465 4.992 4.527 0.000 0.000 0.364 38 F C 0.342 176.145 175.800 0.005 0.000 1.120 38 F CA -0.266 57.590 58.000 -0.241 0.000 1.102 38 F CB 0.927 39.660 39.000 -0.444 0.000 1.183 38 F HN 0.498 nan 8.300 nan 0.000 0.476 39 N N 4.058 122.865 118.700 0.177 0.000 2.408 39 N HA 0.595 5.335 4.740 0.000 0.000 0.280 39 N C -1.401 174.282 175.510 0.288 0.000 1.002 39 N CA -0.633 52.478 53.050 0.102 0.000 0.907 39 N CB 1.417 39.913 38.487 0.015 0.000 1.161 39 N HN 0.557 nan 8.380 nan 0.000 0.488 40 Y N -0.957 119.425 120.300 0.137 0.000 2.741 40 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 40 Y C -1.392 174.619 175.900 0.185 0.000 1.226 40 Y CA -1.474 56.743 58.100 0.195 0.000 1.072 40 Y CB 0.724 39.376 38.460 0.321 0.000 1.331 40 Y HN 0.242 nan 8.280 nan 0.000 0.453 41 N N 1.962 120.902 118.700 0.400 0.000 2.399 41 N HA 0.028 4.768 4.740 0.000 0.000 0.259 41 N C 0.017 175.715 175.510 0.313 0.000 1.160 41 N CA 0.420 53.614 53.050 0.241 0.000 0.946 41 N CB 0.169 38.858 38.487 0.337 0.000 1.156 41 N HN 0.951 nan 8.380 nan 0.000 0.489 42 N N 2.320 121.070 118.700 0.083 0.000 2.571 42 N HA -0.101 4.640 4.740 0.000 0.000 0.189 42 N C 1.152 176.691 175.510 0.048 0.000 1.154 42 N CA 0.238 53.416 53.050 0.215 0.000 0.907 42 N CB 0.266 38.788 38.487 0.058 0.000 0.977 42 N HN 0.427 nan 8.380 nan 0.000 0.449 43 K N 0.255 120.513 120.400 -0.235 0.000 2.305 43 K HA 0.047 4.367 4.320 0.000 0.000 0.199 43 K C 0.292 176.653 176.600 -0.400 0.000 1.047 43 K CA 0.648 56.660 56.287 -0.458 0.000 0.976 43 K CB 0.101 32.070 32.500 -0.884 0.000 0.765 43 K HN 0.264 nan 8.250 nan 0.000 0.474 44 F N -0.531 119.442 119.950 0.040 0.000 2.682 44 F HA 0.252 4.779 4.527 0.000 0.000 0.308 44 F C 0.470 176.051 175.800 -0.366 0.000 1.093 44 F CA -0.818 57.091 58.000 -0.152 0.000 1.244 44 F CB 0.577 39.452 39.000 -0.208 0.000 1.052 44 F HN -0.068 nan 8.300 nan 0.000 0.573 45 H N 0.256 119.516 119.070 0.317 0.000 2.990 45 H HA 0.406 4.962 4.556 0.000 0.000 0.343 45 H C -1.087 174.296 175.328 0.092 0.000 1.270 45 H CA -0.938 55.220 56.048 0.184 0.000 1.118 45 H CB 1.906 31.739 29.762 0.119 0.000 1.861 45 H HN 0.065 nan 8.280 nan 0.000 0.544 46 N N -0.888 117.873 118.700 0.103 0.000 3.039 46 N HA 0.492 5.232 4.740 0.000 0.000 0.257 46 N C -1.789 173.710 175.510 -0.018 0.000 1.497 46 N CA -0.744 52.319 53.050 0.022 0.000 0.861 46 N CB 2.290 40.843 38.487 0.110 0.000 1.479 46 N HN 0.137 nan 8.380 nan 0.000 0.547 47 V N 1.056 120.941 119.914 -0.048 0.000 2.483 47 V HA 0.452 4.573 4.120 0.000 0.000 0.297 47 V C -0.598 175.559 176.094 0.104 0.000 1.027 47 V CA -0.593 61.611 62.300 -0.160 0.000 0.855 47 V CB 1.282 32.646 31.823 -0.765 0.000 0.995 47 V HN 0.488 nan 8.190 nan 0.000 0.424 48 L N 4.267 125.586 121.223 0.160 0.000 2.341 48 L HA 0.608 4.948 4.340 0.000 0.000 0.278 48 L C -0.178 176.827 176.870 0.224 0.000 1.005 48 L CA -0.465 54.489 54.840 0.191 0.000 0.818 48 L CB 2.036 44.173 42.059 0.130 0.000 1.259 48 L HN 0.655 nan 8.230 nan 0.000 0.418 49 Q N 3.302 123.227 119.800 0.209 0.000 2.256 49 Q HA 0.607 4.947 4.340 0.000 0.000 0.254 49 Q C -0.981 175.017 176.000 -0.003 0.000 0.916 49 Q CA -0.562 55.244 55.803 0.006 0.000 0.932 49 Q CB 1.791 30.575 28.738 0.076 0.000 1.207 49 Q HN 0.580 nan 8.270 nan 0.000 0.426 50 V N 0.289 120.183 119.914 -0.033 0.000 3.156 50 V HA 0.623 4.743 4.120 0.000 0.000 0.310 50 V C -0.894 175.188 176.094 -0.019 0.000 1.234 50 V CA -0.933 61.372 62.300 0.008 0.000 1.065 50 V CB 1.709 33.572 31.823 0.066 0.000 1.088 50 V HN 0.960 nan 8.190 nan 0.000 0.451 51 D N -0.763 119.596 120.400 -0.069 0.000 2.478 51 D HA 0.261 4.901 4.640 0.000 0.000 0.263 51 D C 1.061 177.096 176.300 -0.442 0.000 1.153 51 D CA -0.026 53.874 54.000 -0.167 0.000 1.038 51 D CB 0.928 41.656 40.800 -0.120 0.000 1.120 51 D HN 0.776 nan 8.370 nan 0.000 0.564 52 Q N -0.483 118.917 119.800 -0.666 0.000 2.061 52 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 52 Q C 1.583 177.382 176.000 -0.334 0.000 0.984 52 Q CA 1.848 57.135 55.803 -0.860 0.000 0.846 52 Q CB -0.046 28.399 28.738 -0.487 0.000 0.902 52 Q HN 0.619 nan 8.270 nan 0.000 0.421 53 E N 0.154 120.241 120.200 -0.188 0.000 2.038 53 E HA -0.245 4.105 4.350 0.000 0.000 0.195 53 E C 2.198 178.763 176.600 -0.058 0.000 1.000 53 E CA 1.579 57.925 56.400 -0.090 0.000 0.803 53 E CB -0.114 29.546 29.700 -0.068 0.000 0.750 53 E HN 0.502 nan 8.360 nan 0.000 0.448 54 Q N -0.106 119.660 119.800 -0.056 0.000 2.124 54 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 54 Q C 2.024 178.038 176.000 0.024 0.000 0.977 54 Q CA 1.198 56.992 55.803 -0.016 0.000 0.850 54 Q CB -0.231 28.504 28.738 -0.006 0.000 0.901 54 Q HN 0.244 nan 8.270 nan 0.000 0.429 55 F N 1.873 121.736 119.950 -0.145 0.000 2.102 55 F HA -0.185 4.342 4.527 0.000 0.000 0.298 55 F C 1.832 177.617 175.800 -0.025 0.000 1.105 55 F CA 1.539 59.496 58.000 -0.072 0.000 1.239 55 F CB 0.067 38.967 39.000 -0.167 0.000 0.991 55 F HN -0.162 nan 8.300 nan 0.000 0.474 56 K N -0.287 120.120 120.400 0.012 0.000 2.148 56 K HA -0.104 4.216 4.320 0.000 0.000 0.204 56 K C 1.903 178.451 176.600 -0.088 0.000 1.050 56 K CA 1.557 57.814 56.287 -0.050 0.000 0.942 56 K CB -0.382 32.137 32.500 0.031 0.000 0.724 56 K HN 0.376 nan 8.250 nan 0.000 0.446 57 S N -0.353 115.308 115.700 -0.064 0.000 2.556 57 S HA 0.061 4.531 4.470 0.000 0.000 0.216 57 S C 0.710 175.274 174.600 -0.060 0.000 0.970 57 S CA -0.318 57.850 58.200 -0.053 0.000 0.912 57 S CB -0.393 62.787 63.200 -0.033 0.000 0.790 57 S HN 0.325 nan 8.310 nan 0.000 0.504 58 c N 2.173 120.718 118.600 -0.090 0.000 4.235 58 c HA -0.163 4.407 4.570 0.000 0.000 0.301 58 c C 0.428 174.501 174.090 -0.028 0.000 1.409 58 c CA 0.571 56.856 56.329 -0.072 0.000 2.024 58 c CB -3.093 39.375 42.510 -0.071 0.000 1.286 58 c HN 0.895 nan 8.230 nan 0.000 0.746 59 N N 0.411 119.100 118.700 -0.017 0.000 2.414 59 N HA 0.441 5.181 4.740 0.000 0.000 0.256 59 N C 0.644 176.159 175.510 0.009 0.000 1.029 59 N CA 0.422 53.468 53.050 -0.007 0.000 0.948 59 N CB 1.012 39.493 38.487 -0.011 0.000 1.102 59 N HN 0.473 nan 8.380 nan 0.000 0.496 60 S N 1.077 116.783 115.700 0.009 0.000 2.602 60 S HA 0.153 4.623 4.470 0.000 0.000 0.240 60 S C 1.006 175.612 174.600 0.010 0.000 0.992 60 S CA -0.469 57.742 58.200 0.020 0.000 0.971 60 S CB -0.020 63.194 63.200 0.023 0.000 0.855 60 S HN 0.374 nan 8.310 nan 0.000 0.481 61 S N 2.735 118.436 115.700 0.002 0.000 2.348 61 S HA -0.021 4.449 4.470 0.000 0.000 0.221 61 S C 1.192 175.790 174.600 -0.003 0.000 1.033 61 S CA 1.310 59.508 58.200 -0.002 0.000 1.010 61 S CB -0.266 62.930 63.200 -0.006 0.000 0.891 61 S HN 0.834 nan 8.310 nan 0.000 0.442 62 S N 1.834 117.533 115.700 -0.003 0.000 2.150 62 S HA 0.426 4.896 4.470 0.000 0.000 0.171 62 S C -2.739 171.860 174.600 -0.002 0.000 1.620 62 S CA -1.388 56.809 58.200 -0.005 0.000 1.190 62 S CB 0.878 64.073 63.200 -0.009 0.000 1.102 62 S HN 0.173 nan 8.310 nan 0.000 0.464 63 P HA 0.320 nan 4.420 nan 0.000 0.274 63 P C 0.795 178.094 177.300 -0.001 0.000 1.231 63 P CA -0.426 62.680 63.100 0.010 0.000 0.790 63 P CB 1.179 32.891 31.700 0.020 0.000 0.951 64 A N 1.968 124.791 122.820 0.006 0.000 1.970 64 A HA 0.376 4.697 4.320 0.000 0.000 0.216 64 A C 1.067 178.646 177.584 -0.008 0.000 1.170 64 A CA 1.440 53.479 52.037 0.004 0.000 0.645 64 A CB -0.524 18.485 19.000 0.015 0.000 0.816 64 A HN 0.809 nan 8.150 nan 0.000 0.447 65 A N -1.477 121.336 122.820 -0.012 0.000 2.589 65 A HA 0.605 4.926 4.320 0.000 0.000 0.296 65 A C -0.556 176.934 177.584 -0.156 0.000 1.062 65 A CA 0.249 52.211 52.037 -0.126 0.000 0.686 65 A CB 0.773 19.688 19.000 -0.142 0.000 1.282 65 A HN 0.686 nan 8.150 nan 0.000 0.404 66 S N 0.769 116.291 115.700 -0.296 0.000 2.552 66 S HA 0.751 5.221 4.470 0.000 0.000 0.314 66 S C -1.620 172.787 174.600 -0.321 0.000 1.099 66 S CA -0.261 57.834 58.200 -0.174 0.000 1.070 66 S CB 0.244 63.398 63.200 -0.077 0.000 0.998 66 S HN 0.510 nan 8.310 nan 0.000 0.474 67 Y N 2.125 122.428 120.300 0.005 0.000 2.377 67 Y HA 0.488 5.039 4.550 0.000 0.000 0.339 67 Y C 1.315 177.267 175.900 0.086 0.000 1.011 67 Y CA -0.720 57.391 58.100 0.018 0.000 1.093 67 Y CB 2.234 40.670 38.460 -0.040 0.000 1.201 67 Y HN 0.724 nan 8.280 nan 0.000 0.455 68 T N -3.736 110.967 114.554 0.248 0.000 3.541 68 T HA 0.060 4.411 4.350 0.000 0.000 0.309 68 T C 0.868 175.678 174.700 0.184 0.000 0.973 68 T CA 0.182 62.437 62.100 0.258 0.000 0.993 68 T CB -0.475 68.478 68.868 0.142 0.000 1.206 68 T HN 0.556 nan 8.240 nan 0.000 0.489 69 S N 0.673 116.458 115.700 0.141 0.000 2.496 69 S HA 0.426 4.897 4.470 0.000 0.000 0.224 69 S C 2.185 176.679 174.600 -0.177 0.000 0.996 69 S CA 0.837 59.038 58.200 0.002 0.000 0.927 69 S CB -0.586 62.626 63.200 0.019 0.000 0.774 69 S HN 1.566 nan 8.310 nan 0.000 0.524 70 G N 0.608 109.115 108.800 -0.489 0.000 2.199 70 G HA2 -0.052 3.908 3.960 0.000 0.000 0.254 70 G HA3 -0.052 3.908 3.960 0.000 0.000 0.254 70 G C 0.323 174.827 174.900 -0.660 0.000 0.982 70 G CA -0.243 44.204 45.100 -1.088 0.000 0.632 70 G HN 1.736 nan 8.290 nan 0.000 0.529 71 A N 0.663 123.308 122.820 -0.292 0.000 3.448 71 A HA 0.529 4.849 4.320 0.000 0.000 0.232 71 A C -0.427 177.140 177.584 -0.028 0.000 1.018 71 A CA -0.061 51.904 52.037 -0.119 0.000 0.996 71 A CB 0.424 19.366 19.000 -0.096 0.000 1.283 71 A HN 0.182 nan 8.150 nan 0.000 0.586 72 D N 1.429 121.850 120.400 0.036 0.000 2.371 72 D HA 0.181 4.821 4.640 0.000 0.000 0.256 72 D C -0.028 176.266 176.300 -0.010 0.000 1.193 72 D CA 0.757 54.774 54.000 0.029 0.000 0.881 72 D CB 1.585 42.368 40.800 -0.029 0.000 1.143 72 D HN 0.239 nan 8.370 nan 0.000 0.473 73 S N 2.831 118.519 115.700 -0.020 0.000 2.420 73 S HA 0.424 4.895 4.470 0.000 0.000 0.313 73 S C -0.255 174.310 174.600 -0.059 0.000 1.079 73 S CA -0.770 57.411 58.200 -0.031 0.000 1.104 73 S CB -0.095 63.101 63.200 -0.007 0.000 0.969 73 S HN 0.276 nan 8.310 nan 0.000 0.471 74 I N 7.911 128.411 120.570 -0.117 0.000 2.354 74 I HA 0.369 4.539 4.170 0.000 0.000 0.286 74 I C -2.103 173.959 176.117 -0.091 0.000 1.007 74 I CA -2.424 58.788 61.300 -0.147 0.000 1.167 74 I CB 1.952 39.750 38.000 -0.337 0.000 1.320 74 I HN 0.438 nan 8.210 nan 0.000 0.458 75 P HA 0.165 nan 4.420 nan 0.000 0.275 75 P C -0.896 176.353 177.300 -0.086 0.000 1.227 75 P CA -0.165 62.916 63.100 -0.032 0.000 0.781 75 P CB 1.168 32.873 31.700 0.008 0.000 0.906 76 L N 4.017 125.172 121.223 -0.112 0.000 2.297 76 L HA 0.320 4.660 4.340 0.000 0.000 0.277 76 L C 1.314 178.138 176.870 -0.077 0.000 1.040 76 L CA -0.213 54.492 54.840 -0.225 0.000 0.867 76 L CB 0.587 42.495 42.059 -0.252 0.000 1.244 76 L HN 0.273 nan 8.230 nan 0.000 0.433 77 K N 2.481 122.866 120.400 -0.024 0.000 2.374 77 K HA 0.274 4.594 4.320 0.000 0.000 0.196 77 K C -0.051 176.604 176.600 0.093 0.000 1.023 77 K CA 0.041 56.355 56.287 0.045 0.000 1.103 77 K CB 0.530 33.063 32.500 0.056 0.000 0.848 77 K HN 0.483 nan 8.250 nan 0.000 0.528 78 R N 0.531 121.123 120.500 0.153 0.000 2.604 78 R HA 0.281 4.621 4.340 0.000 0.000 0.270 78 R C -3.000 173.471 176.300 0.286 0.000 1.052 78 R CA -2.006 54.219 56.100 0.208 0.000 0.902 78 R CB 1.570 32.007 30.300 0.228 0.000 1.233 78 R HN -0.146 nan 8.270 nan 0.000 0.455 79 P HA 0.310 nan 4.420 nan 0.000 0.272 79 P C -0.119 177.282 177.300 0.169 0.000 1.230 79 P CA 0.200 63.406 63.100 0.177 0.000 0.788 79 P CB 0.855 32.613 31.700 0.096 0.000 0.949 80 G N -0.107 108.779 108.800 0.144 0.000 2.334 80 G HA2 0.110 4.070 3.960 0.000 0.000 0.315 80 G HA3 0.110 4.070 3.960 0.000 0.000 0.315 80 G C -1.380 173.497 174.900 -0.038 0.000 1.284 80 G CA -0.752 44.339 45.100 -0.016 0.000 0.985 80 G HN 0.492 nan 8.290 nan 0.000 0.504 81 T N 0.740 115.129 114.554 -0.275 0.000 2.794 81 T HA 0.695 5.046 4.350 0.000 0.000 0.280 81 T C -0.990 173.295 174.700 -0.691 0.000 0.987 81 T CA 0.018 61.908 62.100 -0.350 0.000 0.993 81 T CB 0.961 69.608 68.868 -0.368 0.000 0.939 81 T HN 0.464 nan 8.240 nan 0.000 0.449 82 F N 1.880 121.497 119.950 -0.556 0.000 2.532 82 F HA 0.597 5.124 4.527 0.000 0.000 0.321 82 F C -0.643 174.631 175.800 -0.875 0.000 1.089 82 F CA -1.285 56.388 58.000 -0.545 0.000 0.926 82 F CB 1.375 40.233 39.000 -0.237 0.000 1.168 82 F HN 0.475 nan 8.300 nan 0.000 0.459 83 Y N 2.055 122.052 120.300 -0.505 0.000 2.376 83 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 83 Y C -0.983 174.569 175.900 -0.580 0.000 0.965 83 Y CA -1.362 56.427 58.100 -0.518 0.000 1.078 83 Y CB 1.441 39.603 38.460 -0.496 0.000 1.193 83 Y HN 0.345 nan 8.280 nan 0.000 0.452 84 F N 3.572 123.697 119.950 0.292 0.000 2.576 84 F HA 0.790 5.317 4.527 0.000 0.000 0.313 84 F C -0.874 175.186 175.800 0.433 0.000 1.078 84 F CA -1.146 57.000 58.000 0.242 0.000 0.921 84 F CB 1.988 40.988 39.000 0.001 0.000 1.232 84 F HN 0.277 nan 8.300 nan 0.000 0.459 85 L N -0.025 121.515 121.223 0.528 0.000 2.568 85 L HA 0.747 5.087 4.340 0.000 0.000 0.257 85 L C -1.277 175.861 176.870 0.446 0.000 1.024 85 L CA -0.959 54.185 54.840 0.507 0.000 0.854 85 L CB 1.210 43.452 42.059 0.304 0.000 1.460 85 L HN 0.729 nan 8.230 nan 0.000 0.409 86 C N 0.903 120.403 119.300 0.334 0.000 2.347 86 C HA 0.725 5.185 4.460 0.000 0.000 0.353 86 C C 1.618 176.681 174.990 0.121 0.000 1.273 86 C CA 0.517 59.672 59.018 0.228 0.000 1.861 86 C CB 0.098 27.877 27.740 0.065 0.000 2.420 86 C HN 1.079 nan 8.230 nan 0.000 0.542 87 G N 5.960 114.813 108.800 0.088 0.000 2.985 87 G HA2 0.136 4.096 3.960 0.000 0.000 0.209 87 G HA3 0.136 4.096 3.960 0.000 0.000 0.209 87 G C 0.630 175.505 174.900 -0.042 0.000 1.165 87 G CA 0.034 45.153 45.100 0.031 0.000 0.776 87 G HN 0.714 nan 8.290 nan 0.000 0.541 88 I N 1.593 122.093 120.570 -0.116 0.000 2.683 88 I HA 0.125 4.295 4.170 0.000 0.000 0.286 88 I C -1.988 173.941 176.117 -0.313 0.000 1.175 88 I CA -3.024 58.097 61.300 -0.299 0.000 1.429 88 I CB 0.440 38.062 38.000 -0.631 0.000 1.371 88 I HN -0.102 nan 8.210 nan 0.000 0.569 89 P HA -0.043 nan 4.420 nan 0.000 0.255 89 P C 0.943 178.202 177.300 -0.069 0.000 1.151 89 P CA 1.264 64.297 63.100 -0.112 0.000 0.767 89 P CB 0.165 31.814 31.700 -0.085 0.000 0.736 90 G N 2.396 111.194 108.800 -0.003 0.000 2.245 90 G HA2 -0.370 3.590 3.960 0.000 0.000 0.264 90 G HA3 -0.370 3.590 3.960 0.000 0.000 0.264 90 G C 1.126 176.113 174.900 0.145 0.000 0.985 90 G CA 0.497 45.632 45.100 0.059 0.000 0.625 90 G HN 0.670 nan 8.290 nan 0.000 0.536 91 H N -0.897 118.156 119.070 -0.027 0.000 2.389 91 H HA -0.072 4.485 4.556 0.000 0.000 0.299 91 H C 2.872 178.155 175.328 -0.074 0.000 1.081 91 H CA 1.234 57.256 56.048 -0.043 0.000 1.345 91 H CB -0.030 29.714 29.762 -0.029 0.000 1.393 91 H HN 0.559 nan 8.280 nan 0.000 0.520 92 c N 1.364 120.006 118.600 0.070 0.000 2.429 92 c HA -0.138 4.432 4.570 0.000 0.000 0.277 92 c C 2.535 176.611 174.090 -0.024 0.000 1.262 92 c CA 1.166 57.494 56.329 -0.002 0.000 1.733 92 c CB -0.617 41.889 42.510 -0.008 0.000 2.010 92 c HN 0.517 nan 8.230 nan 0.000 0.483 93 Q N 0.482 120.278 119.800 -0.007 0.000 2.224 93 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 93 Q C 1.892 177.889 176.000 -0.005 0.000 0.970 93 Q CA 1.167 56.962 55.803 -0.014 0.000 0.865 93 Q CB -0.261 28.474 28.738 -0.005 0.000 0.922 93 Q HN 0.669 nan 8.270 nan 0.000 0.445 94 L N -1.343 119.880 121.223 0.001 0.000 2.552 94 L HA 0.114 4.455 4.340 0.000 0.000 0.227 94 L C 0.951 177.823 176.870 0.004 0.000 1.146 94 L CA 0.590 55.425 54.840 -0.007 0.000 0.858 94 L CB -0.055 41.985 42.059 -0.032 0.000 0.969 94 L HN 0.492 nan 8.230 nan 0.000 0.451 95 G N -0.292 108.513 108.800 0.009 0.000 2.168 95 G HA2 -0.272 3.688 3.960 0.000 0.000 0.197 95 G HA3 -0.272 3.688 3.960 0.000 0.000 0.197 95 G C 0.313 175.265 174.900 0.088 0.000 0.997 95 G CA -0.245 44.895 45.100 0.065 0.000 0.658 95 G HN 0.357 nan 8.290 nan 0.000 0.513 96 Q N 0.922 120.670 119.800 -0.086 0.000 2.844 96 Q HA 0.470 4.810 4.340 0.000 0.000 0.235 96 Q C 0.263 176.100 176.000 -0.272 0.000 1.336 96 Q CA 0.147 55.694 55.803 -0.426 0.000 1.026 96 Q CB -0.350 27.975 28.738 -0.688 0.000 1.513 96 Q HN 0.678 nan 8.270 nan 0.000 0.577 97 K N -0.792 119.650 120.400 0.069 0.000 2.568 97 K HA 0.699 5.019 4.320 0.000 0.000 0.273 97 K C -1.799 175.190 176.600 0.648 0.000 0.951 97 K CA -1.021 55.526 56.287 0.433 0.000 0.854 97 K CB 1.995 34.570 32.500 0.125 0.000 1.424 97 K HN 0.059 nan 8.250 nan 0.000 0.427 98 V N 0.517 120.946 119.914 0.859 0.000 2.891 98 V HA 0.378 4.498 4.120 0.000 0.000 0.304 98 V C -1.673 174.687 176.094 0.443 0.000 1.171 98 V CA -0.391 62.316 62.300 0.678 0.000 0.943 98 V CB 1.980 34.126 31.823 0.539 0.000 1.037 98 V HN 0.944 nan 8.190 nan 0.000 0.427 99 E N 6.125 126.451 120.200 0.209 0.000 2.151 99 E HA 0.528 4.878 4.350 0.000 0.000 0.275 99 E C -1.394 175.134 176.600 -0.122 0.000 0.936 99 E CA -0.717 55.547 56.400 -0.227 0.000 0.777 99 E CB 1.378 30.908 29.700 -0.283 0.000 1.108 99 E HN 0.581 nan 8.360 nan 0.000 0.401 100 I N 4.331 124.770 120.570 -0.218 0.000 2.389 100 I HA 0.287 4.457 4.170 0.000 0.000 0.288 100 I C -0.343 175.658 176.117 -0.193 0.000 0.999 100 I CA -0.750 60.374 61.300 -0.293 0.000 1.129 100 I CB 1.378 39.170 38.000 -0.347 0.000 1.288 100 I HN 0.501 nan 8.210 nan 0.000 0.444 101 K N 5.316 125.635 120.400 -0.135 0.000 2.316 101 K HA 0.578 4.898 4.320 0.000 0.000 0.267 101 K C -0.649 176.010 176.600 0.097 0.000 1.025 101 K CA -0.493 55.796 56.287 0.005 0.000 0.896 101 K CB 2.072 34.592 32.500 0.033 0.000 1.124 101 K HN 0.301 nan 8.250 nan 0.000 0.451 102 V N 2.576 122.578 119.914 0.147 0.000 2.617 102 V HA 0.206 4.326 4.120 0.000 0.000 0.298 102 V C 0.193 176.399 176.094 0.187 0.000 1.048 102 V CA -0.360 62.050 62.300 0.183 0.000 0.964 102 V CB 1.240 33.169 31.823 0.177 0.000 1.004 102 V HN 1.009 nan 8.190 nan 0.000 0.466 103 D N 0.000 120.537 120.400 0.228 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 54.103 54.000 0.171 0.000 0.868 103 D CB 0.000 40.859 40.800 0.098 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683