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 1tr0_1_O DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 R N 2.128 122.635 120.500 0.012 0.000 2.590 4 R HA 0.457 4.797 4.340 -0.000 0.000 0.274 4 R C -0.614 175.696 176.300 0.016 0.000 1.061 4 R CA 0.420 56.529 56.100 0.015 0.000 1.081 4 R CB 0.348 30.659 30.300 0.019 0.000 0.984 4 R HN 0.267 nan 8.270 nan 0.000 0.448 5 T N 5.068 119.632 114.554 0.017 0.000 2.874 5 T HA 0.251 4.600 4.350 -0.000 0.000 0.321 5 T C -1.771 172.945 174.700 0.026 0.000 1.075 5 T CA -1.332 60.779 62.100 0.020 0.000 0.966 5 T CB 1.080 69.958 68.868 0.017 0.000 1.001 5 T HN 0.456 nan 8.240 nan 0.000 0.476 6 P HA 0.357 nan 4.420 nan 0.000 0.272 6 P C -0.533 176.802 177.300 0.058 0.000 1.230 6 P CA -0.703 62.428 63.100 0.053 0.000 0.788 6 P CB 0.805 32.544 31.700 0.065 0.000 0.949 7 K N 1.548 121.992 120.400 0.073 0.000 2.262 7 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 7 K C -0.232 176.498 176.600 0.215 0.000 1.066 7 K CA -0.223 56.117 56.287 0.089 0.000 0.901 7 K CB -0.445 32.010 32.500 -0.076 0.000 1.089 7 K HN 0.374 nan 8.250 nan 0.000 0.476 8 L N 3.558 124.871 121.223 0.150 0.000 2.439 8 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 8 L C -0.162 176.775 176.870 0.112 0.000 1.179 8 L CA -0.811 54.097 54.840 0.114 0.000 0.828 8 L CB 0.926 43.009 42.059 0.040 0.000 1.106 8 L HN 0.252 nan 8.230 nan 0.000 0.467 9 V N 2.365 122.295 119.914 0.026 0.000 2.417 9 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 9 V C -0.026 176.011 176.094 -0.094 0.000 1.024 9 V CA -0.676 61.541 62.300 -0.138 0.000 0.861 9 V CB 1.706 33.391 31.823 -0.231 0.000 0.985 9 V HN 0.581 nan 8.190 nan 0.000 0.436 10 K N 3.322 123.533 120.400 -0.314 0.000 2.185 10 K HA 0.451 4.771 4.320 -0.000 0.000 0.269 10 K C -0.821 175.577 176.600 -0.336 0.000 0.987 10 K CA -0.360 55.694 56.287 -0.389 0.000 0.865 10 K CB 0.775 32.829 32.500 -0.742 0.000 1.090 10 K HN 0.781 nan 8.250 nan 0.000 0.450 11 H N 1.553 120.542 119.070 -0.134 0.000 2.638 11 H HA 0.428 4.984 4.556 -0.000 0.000 0.303 11 H C -1.253 174.110 175.328 0.059 0.000 1.034 11 H CA -0.277 55.767 56.048 -0.007 0.000 1.225 11 H CB 0.876 30.724 29.762 0.143 0.000 1.394 11 H HN 0.560 nan 8.280 nan 0.000 0.477 12 T N 6.699 121.138 114.554 -0.192 0.000 2.770 12 T HA 0.303 4.652 4.350 -0.000 0.000 0.283 12 T C -0.946 173.690 174.700 -0.107 0.000 0.988 12 T CA -0.639 61.427 62.100 -0.057 0.000 0.957 12 T CB 0.564 69.502 68.868 0.117 0.000 0.930 12 T HN 0.454 nan 8.240 nan 0.000 0.443 13 L N 5.471 126.726 121.223 0.053 0.000 2.325 13 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 13 L C -1.360 175.691 176.870 0.301 0.000 1.004 13 L CA -0.548 54.406 54.840 0.190 0.000 0.823 13 L CB 0.730 43.037 42.059 0.414 0.000 1.236 13 L HN 0.570 nan 8.230 nan 0.000 0.415 14 L N 4.707 126.009 121.223 0.132 0.000 2.317 14 L HA 0.746 5.086 4.340 -0.000 0.000 0.281 14 L C 0.070 177.110 176.870 0.283 0.000 1.024 14 L CA -0.524 54.375 54.840 0.097 0.000 0.810 14 L CB 1.862 43.708 42.059 -0.355 0.000 1.240 14 L HN 0.759 nan 8.230 nan 0.000 0.427 15 T N 0.070 114.874 114.554 0.417 0.000 2.906 15 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 15 T C -0.717 174.064 174.700 0.135 0.000 1.075 15 T CA -0.961 61.275 62.100 0.226 0.000 1.005 15 T CB 2.686 71.484 68.868 -0.116 0.000 1.136 15 T HN 0.620 nan 8.240 nan 0.000 0.498 16 R N 0.984 121.401 120.500 -0.139 0.000 2.670 16 R HA 0.638 4.978 4.340 -0.000 0.000 0.289 16 R C -1.463 174.606 176.300 -0.386 0.000 0.965 16 R CA -0.894 55.098 56.100 -0.179 0.000 0.899 16 R CB 1.246 31.442 30.300 -0.174 0.000 1.173 16 R HN 0.633 nan 8.270 nan 0.000 0.456 17 F N 2.493 122.438 119.950 -0.010 0.000 2.399 17 F HA 0.364 4.891 4.527 -0.000 0.000 0.334 17 F C 0.717 176.488 175.800 -0.049 0.000 1.097 17 F CA -0.501 57.460 58.000 -0.064 0.000 1.076 17 F CB 1.201 40.172 39.000 -0.049 0.000 1.162 17 F HN 0.255 nan 8.300 nan 0.000 0.495 18 K N 2.209 122.662 120.400 0.088 0.000 2.561 18 K HA -0.093 4.226 4.320 -0.000 0.000 0.280 18 K C 0.501 177.145 176.600 0.074 0.000 0.975 18 K CA 0.089 56.403 56.287 0.044 0.000 1.024 18 K CB 0.363 32.870 32.500 0.011 0.000 0.883 18 K HN 0.576 nan 8.250 nan 0.000 0.496 19 D N 2.397 122.825 120.400 0.046 0.000 2.190 19 D HA -0.206 4.434 4.640 -0.000 0.000 0.200 19 D C 1.558 177.884 176.300 0.043 0.000 0.992 19 D CA 1.393 55.421 54.000 0.048 0.000 0.854 19 D CB 0.138 40.956 40.800 0.029 0.000 0.936 19 D HN 0.658 nan 8.370 nan 0.000 0.462 20 E N 0.495 120.715 120.200 0.034 0.000 2.481 20 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 20 E C 0.630 177.248 176.600 0.030 0.000 1.047 20 E CA 0.081 56.496 56.400 0.026 0.000 0.867 20 E CB 0.153 29.863 29.700 0.017 0.000 0.858 20 E HN 0.169 nan 8.360 nan 0.000 0.513 21 I N 3.793 124.388 120.570 0.042 0.000 2.441 21 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 21 I C 1.000 177.122 176.117 0.010 0.000 1.049 21 I CA -0.123 61.198 61.300 0.034 0.000 1.381 21 I CB 0.775 38.809 38.000 0.057 0.000 1.409 21 I HN -0.017 nan 8.210 nan 0.000 0.523 22 T N 3.781 118.336 114.554 0.001 0.000 2.882 22 T HA 0.281 4.631 4.350 -0.000 0.000 0.287 22 T C 1.456 176.138 174.700 -0.030 0.000 1.014 22 T CA -0.708 61.390 62.100 -0.004 0.000 1.049 22 T CB 1.056 69.925 68.868 0.001 0.000 1.001 22 T HN 0.729 nan 8.240 nan 0.000 0.525 23 R N 1.009 121.502 120.500 -0.011 0.000 2.105 23 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 23 R C 1.565 177.856 176.300 -0.016 0.000 1.135 23 R CA 1.725 57.820 56.100 -0.008 0.000 0.967 23 R CB -0.618 29.697 30.300 0.025 0.000 0.861 23 R HN 0.695 nan 8.270 nan 0.000 0.442 24 E N 1.294 121.486 120.200 -0.012 0.000 2.047 24 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 24 E C 2.205 178.781 176.600 -0.040 0.000 0.987 24 E CA 1.493 57.882 56.400 -0.018 0.000 0.799 24 E CB -0.121 29.570 29.700 -0.015 0.000 0.752 24 E HN 0.458 nan 8.360 nan 0.000 0.449 25 Q N 0.065 119.842 119.800 -0.038 0.000 2.112 25 Q HA -0.174 4.165 4.340 -0.000 0.000 0.206 25 Q C 2.231 178.236 176.000 0.009 0.000 0.987 25 Q CA 1.336 57.121 55.803 -0.030 0.000 0.858 25 Q CB -0.219 28.549 28.738 0.051 0.000 0.905 25 Q HN 0.339 nan 8.270 nan 0.000 0.420 26 I N 0.779 121.303 120.570 -0.076 0.000 2.252 26 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 26 I C 1.638 177.728 176.117 -0.045 0.000 1.102 26 I CA 0.910 62.097 61.300 -0.188 0.000 1.385 26 I CB -0.237 37.446 38.000 -0.528 0.000 1.064 26 I HN 0.146 nan 8.210 nan 0.000 0.414 27 D N 0.914 121.297 120.400 -0.028 0.000 2.104 27 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 27 D C 1.857 178.154 176.300 -0.005 0.000 0.994 27 D CA 1.481 55.484 54.000 0.006 0.000 0.830 27 D CB -0.581 40.234 40.800 0.026 0.000 0.959 27 D HN 0.435 nan 8.370 nan 0.000 0.452 28 N N -0.670 118.002 118.700 -0.046 0.000 2.084 28 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 28 N C 1.904 177.362 175.510 -0.087 0.000 1.030 28 N CA 0.720 53.708 53.050 -0.104 0.000 0.849 28 N CB -0.183 38.176 38.487 -0.213 0.000 1.012 28 N HN 0.244 nan 8.380 nan 0.000 0.423 29 Y N 1.155 121.481 120.300 0.043 0.000 2.224 29 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 29 Y C 2.138 178.075 175.900 0.061 0.000 1.146 29 Y CA 0.613 58.780 58.100 0.111 0.000 1.182 29 Y CB -0.047 38.559 38.460 0.243 0.000 0.983 29 Y HN 0.088 nan 8.280 nan 0.000 0.524 30 I N -0.095 120.564 120.570 0.148 0.000 2.315 30 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 30 I C 1.748 177.851 176.117 -0.022 0.000 1.117 30 I CA 0.984 62.289 61.300 0.010 0.000 1.404 30 I CB -0.379 37.493 38.000 -0.214 0.000 1.071 30 I HN 0.294 nan 8.210 nan 0.000 0.419 31 N N 0.949 119.648 118.700 -0.002 0.000 2.120 31 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 31 N C 1.403 176.882 175.510 -0.052 0.000 1.024 31 N CA 1.357 54.403 53.050 -0.007 0.000 0.852 31 N CB -0.432 38.056 38.487 0.002 0.000 1.003 31 N HN 0.321 nan 8.380 nan 0.000 0.424 32 D N -0.253 120.131 120.400 -0.026 0.000 2.178 32 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 32 D C 1.742 177.847 176.300 -0.325 0.000 0.974 32 D CA 0.601 54.573 54.000 -0.045 0.000 0.841 32 D CB -0.359 40.552 40.800 0.184 0.000 0.953 32 D HN 0.433 nan 8.370 nan 0.000 0.478 33 Y N 1.155 121.044 120.300 -0.684 0.000 2.163 33 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 33 Y C 2.348 177.617 175.900 -1.052 0.000 1.136 33 Y CA 1.175 58.518 58.100 -1.262 0.000 1.147 33 Y CB 0.151 38.000 38.460 -1.018 0.000 0.987 33 Y HN -0.069 nan 8.280 nan 0.000 0.509 34 T N 0.318 114.524 114.554 -0.580 0.000 2.759 34 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 34 T C 1.437 175.952 174.700 -0.309 0.000 1.042 34 T CA 1.606 63.416 62.100 -0.482 0.000 1.140 34 T CB -0.547 68.301 68.868 -0.032 0.000 0.864 34 T HN 0.344 nan 8.240 nan 0.000 0.455 35 N N 0.995 119.559 118.700 -0.227 0.000 2.272 35 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 35 N C 1.622 177.034 175.510 -0.163 0.000 1.014 35 N CA 0.764 53.723 53.050 -0.151 0.000 0.870 35 N CB -0.531 37.889 38.487 -0.113 0.000 0.975 35 N HN 0.382 nan 8.380 nan 0.000 0.433 36 L N -0.496 120.580 121.223 -0.244 0.000 2.127 36 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 36 L C 2.028 178.845 176.870 -0.088 0.000 1.089 36 L CA 0.415 55.160 54.840 -0.160 0.000 0.757 36 L CB -0.544 41.420 42.059 -0.159 0.000 0.899 36 L HN 0.270 nan 8.230 nan 0.000 0.434 37 L N 0.589 121.728 121.223 -0.140 0.000 2.043 37 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 37 L C 2.065 178.910 176.870 -0.042 0.000 1.075 37 L CA 2.114 56.905 54.840 -0.082 0.000 0.752 37 L CB -0.701 41.311 42.059 -0.078 0.000 0.891 37 L HN 0.271 nan 8.230 nan 0.000 0.432 38 D N -1.754 118.618 120.400 -0.045 0.000 2.277 38 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 38 D C 2.063 178.353 176.300 -0.016 0.000 0.962 38 D CA 0.802 54.787 54.000 -0.026 0.000 0.865 38 D CB 0.114 40.898 40.800 -0.027 0.000 0.939 38 D HN 0.399 nan 8.370 nan 0.000 0.510 39 L N -0.397 120.814 121.223 -0.019 0.000 2.477 39 L HA 0.256 4.596 4.340 -0.000 0.000 0.220 39 L C 0.407 177.287 176.870 0.016 0.000 1.106 39 L CA 0.187 55.022 54.840 -0.008 0.000 0.851 39 L CB 0.461 42.507 42.059 -0.022 0.000 0.994 39 L HN -0.040 nan 8.230 nan 0.000 0.462 40 I N 1.253 121.848 120.570 0.041 0.000 2.464 40 I HA 0.190 4.359 4.170 -0.000 0.000 0.277 40 I C -1.568 174.603 176.117 0.090 0.000 1.040 40 I CA -1.576 59.781 61.300 0.096 0.000 1.153 40 I CB 1.834 39.959 38.000 0.209 0.000 1.274 40 I HN -0.192 nan 8.210 nan 0.000 0.469 41 P HA -0.141 nan 4.420 nan 0.000 0.220 41 P C 1.422 178.764 177.300 0.070 0.000 1.148 41 P CA 1.078 64.209 63.100 0.052 0.000 0.803 41 P CB 0.109 31.834 31.700 0.042 0.000 0.782 42 S N -1.971 113.806 115.700 0.129 0.000 2.481 42 S HA 0.001 4.470 4.470 -0.000 0.000 0.231 42 S C 1.027 175.735 174.600 0.181 0.000 0.996 42 S CA -0.002 58.309 58.200 0.185 0.000 0.942 42 S CB -0.957 62.392 63.200 0.249 0.000 0.768 42 S HN 0.083 nan 8.310 nan 0.000 0.520 43 M N 1.927 121.565 119.600 0.063 0.000 2.217 43 M HA 0.203 4.683 4.480 -0.000 0.000 0.352 43 M C 0.427 176.588 176.300 -0.233 0.000 1.376 43 M CA -0.216 54.906 55.300 -0.297 0.000 1.107 43 M CB 0.671 33.138 32.600 -0.222 0.000 1.723 43 M HN -0.057 nan 8.290 nan 0.000 0.461 44 K N 1.810 122.012 120.400 -0.330 0.000 2.276 44 K HA 0.203 4.522 4.320 -0.000 0.000 0.198 44 K C 0.210 176.719 176.600 -0.151 0.000 1.052 44 K CA 0.532 56.710 56.287 -0.182 0.000 0.984 44 K CB 0.299 32.709 32.500 -0.150 0.000 0.836 44 K HN 0.788 nan 8.250 nan 0.000 0.490 45 S N -0.936 114.646 115.700 -0.197 0.000 2.588 45 S HA 0.645 5.115 4.470 -0.000 0.000 0.269 45 S C -1.448 173.130 174.600 -0.037 0.000 1.157 45 S CA -1.002 57.140 58.200 -0.095 0.000 0.824 45 S CB 1.428 64.575 63.200 -0.089 0.000 1.126 45 S HN 0.072 nan 8.310 nan 0.000 0.464 46 F N 1.639 121.507 119.950 -0.136 0.000 2.585 46 F HA 0.649 5.176 4.527 -0.000 0.000 0.319 46 F C -1.435 174.353 175.800 -0.019 0.000 1.165 46 F CA -0.321 57.615 58.000 -0.106 0.000 0.949 46 F CB 1.465 40.396 39.000 -0.116 0.000 1.218 46 F HN 0.782 nan 8.300 nan 0.000 0.453 47 N N 5.773 124.120 118.700 -0.588 0.000 2.284 47 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 47 N C -1.873 173.292 175.510 -0.575 0.000 1.179 47 N CA -0.386 52.378 53.050 -0.477 0.000 0.774 47 N CB 2.817 41.135 38.487 -0.283 0.000 1.548 47 N HN 0.766 nan 8.380 nan 0.000 0.473 48 W N -0.223 120.776 121.300 -0.502 0.000 3.074 48 W HA 0.753 5.413 4.660 -0.000 0.000 0.332 48 W C -1.180 175.172 176.519 -0.279 0.000 1.253 48 W CA -0.894 56.191 57.345 -0.433 0.000 1.180 48 W CB 0.847 30.105 29.460 -0.337 0.000 1.445 48 W HN 0.622 nan 8.180 nan 0.000 0.573 49 G N 0.581 109.191 108.800 -0.317 0.000 2.554 49 G HA2 0.599 4.559 3.960 -0.000 0.000 0.306 49 G HA3 0.599 4.559 3.960 -0.000 0.000 0.306 49 G C -1.440 173.345 174.900 -0.190 0.000 1.320 49 G CA -0.235 44.589 45.100 -0.461 0.000 0.800 49 G HN 0.850 nan 8.290 nan 0.000 0.481 50 T N -1.872 112.545 114.554 -0.228 0.000 2.908 50 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 50 T C -0.594 174.027 174.700 -0.131 0.000 1.034 50 T CA -0.460 61.506 62.100 -0.223 0.000 1.010 50 T CB 1.985 70.698 68.868 -0.259 0.000 1.068 50 T HN 0.628 nan 8.240 nan 0.000 0.481 51 D N 1.205 121.558 120.400 -0.079 0.000 2.662 51 D HA -0.074 4.566 4.640 -0.000 0.000 0.233 51 D C 0.828 177.104 176.300 -0.039 0.000 1.129 51 D CA 0.120 54.099 54.000 -0.034 0.000 0.851 51 D CB 0.147 40.953 40.800 0.010 0.000 1.152 51 D HN 0.586 nan 8.370 nan 0.000 0.507 52 L N 3.402 124.600 121.223 -0.042 0.000 2.478 52 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 52 L C 1.958 178.815 176.870 -0.023 0.000 1.140 52 L CA 0.503 55.318 54.840 -0.041 0.000 0.842 52 L CB -0.396 41.634 42.059 -0.049 0.000 0.953 52 L HN 0.829 nan 8.230 nan 0.000 0.452 53 G N -0.198 108.595 108.800 -0.012 0.000 2.147 53 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 53 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 53 G C 0.682 175.580 174.900 -0.005 0.000 1.005 53 G CA 0.561 45.659 45.100 -0.003 0.000 0.713 53 G HN 0.350 nan 8.290 nan 0.000 0.515 54 M N -0.371 119.224 119.600 -0.008 0.000 2.465 54 M HA 0.227 4.707 4.480 -0.000 0.000 0.249 54 M C 0.878 177.175 176.300 -0.005 0.000 1.130 54 M CA 0.459 55.754 55.300 -0.009 0.000 1.067 54 M CB 0.223 32.815 32.600 -0.015 0.000 1.394 54 M HN 0.165 nan 8.290 nan 0.000 0.483 55 E N 0.558 120.757 120.200 -0.002 0.000 2.254 55 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 55 E C -0.405 176.198 176.600 0.005 0.000 1.051 55 E CA -0.269 56.132 56.400 0.001 0.000 0.902 55 E CB 1.134 30.836 29.700 0.004 0.000 1.168 55 E HN -0.088 nan 8.360 nan 0.000 0.423 56 S N 0.059 115.762 115.700 0.006 0.000 2.558 56 S HA 0.022 4.492 4.470 -0.000 0.000 0.293 56 S C 1.173 175.781 174.600 0.012 0.000 1.292 56 S CA 0.369 58.574 58.200 0.008 0.000 1.063 56 S CB 0.458 63.663 63.200 0.007 0.000 0.831 56 S HN 0.558 nan 8.310 nan 0.000 0.499 57 A N 4.035 126.862 122.820 0.012 0.000 2.019 57 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 57 A C 1.734 179.330 177.584 0.020 0.000 1.164 57 A CA 1.773 53.820 52.037 0.015 0.000 0.644 57 A CB -0.636 18.372 19.000 0.013 0.000 0.805 57 A HN 0.979 nan 8.150 nan 0.000 0.449 58 E N 0.166 120.378 120.200 0.019 0.000 2.285 58 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 58 E C 1.566 178.186 176.600 0.033 0.000 0.997 58 E CA 0.676 57.089 56.400 0.022 0.000 0.845 58 E CB -0.439 29.272 29.700 0.017 0.000 0.782 58 E HN 0.570 nan 8.360 nan 0.000 0.491 59 L N 1.350 122.592 121.223 0.032 0.000 2.217 59 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 59 L C 1.872 178.777 176.870 0.057 0.000 1.107 59 L CA 1.500 56.362 54.840 0.036 0.000 0.783 59 L CB -0.639 41.433 42.059 0.022 0.000 0.919 59 L HN 0.350 nan 8.230 nan 0.000 0.442 60 N N -0.875 117.867 118.700 0.069 0.000 2.515 60 N HA -0.141 4.598 4.740 -0.000 0.000 0.185 60 N C 0.292 175.918 175.510 0.194 0.000 1.109 60 N CA -0.120 53.000 53.050 0.116 0.000 0.903 60 N CB 0.111 38.660 38.487 0.103 0.000 0.969 60 N HN -0.043 nan 8.380 nan 0.000 0.450 61 R N -0.603 119.975 120.500 0.130 0.000 3.516 61 R HA -0.170 4.170 4.340 -0.000 0.000 0.271 61 R C 1.127 177.424 176.300 -0.005 0.000 1.098 61 R CA 0.894 57.065 56.100 0.118 0.000 0.732 61 R CB -2.665 27.770 30.300 0.226 0.000 1.152 61 R HN 0.736 nan 8.270 nan 0.000 0.455 62 G N -1.801 106.986 108.800 -0.022 0.000 2.212 62 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.266 62 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.266 62 G C 0.044 174.851 174.900 -0.154 0.000 0.978 62 G CA 0.586 45.616 45.100 -0.118 0.000 0.632 62 G HN 0.416 nan 8.290 nan 0.000 0.537 63 Y N 1.362 121.687 120.300 0.041 0.000 2.377 63 Y HA 0.403 4.953 4.550 0.000 0.000 0.330 63 Y C 2.021 177.973 175.900 0.087 0.000 1.108 63 Y CA 0.772 58.908 58.100 0.060 0.000 1.308 63 Y CB 1.287 39.779 38.460 0.053 0.000 1.216 63 Y HN 0.208 nan 8.280 nan 0.000 0.518 64 T N -2.061 112.665 114.554 0.285 0.000 2.990 64 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 64 T C 0.174 174.983 174.700 0.182 0.000 1.039 64 T CA 0.181 62.433 62.100 0.252 0.000 1.036 64 T CB 0.031 69.112 68.868 0.356 0.000 0.994 64 T HN 0.565 nan 8.240 nan 0.000 0.489 65 H N 0.561 119.744 119.070 0.187 0.000 2.637 65 H HA 0.719 5.275 4.556 -0.000 0.000 0.363 65 H C -1.135 174.166 175.328 -0.045 0.000 1.131 65 H CA -0.932 55.166 56.048 0.083 0.000 1.183 65 H CB 2.221 32.105 29.762 0.204 0.000 1.637 65 H HN 0.378 nan 8.280 nan 0.000 0.531 66 A N 3.304 126.039 122.820 -0.142 0.000 2.343 66 A HA 0.636 4.955 4.320 -0.000 0.000 0.316 66 A C -1.469 175.920 177.584 -0.324 0.000 1.104 66 A CA -0.569 51.393 52.037 -0.126 0.000 0.768 66 A CB 0.543 19.502 19.000 -0.069 0.000 1.213 66 A HN 0.487 nan 8.150 nan 0.000 0.456 67 F N 0.915 120.977 119.950 0.187 0.000 2.507 67 F HA 0.444 4.970 4.527 -0.000 0.000 0.328 67 F C 0.340 176.120 175.800 -0.034 0.000 1.136 67 F CA -0.170 57.868 58.000 0.063 0.000 0.930 67 F CB 2.284 41.443 39.000 0.265 0.000 1.166 67 F HN 0.564 nan 8.300 nan 0.000 0.436 68 E N 2.116 122.262 120.200 -0.089 0.000 2.155 68 E HA 0.466 4.816 4.350 -0.000 0.000 0.264 68 E C -1.094 175.472 176.600 -0.057 0.000 0.886 68 E CA -0.628 55.735 56.400 -0.062 0.000 0.752 68 E CB 1.965 31.594 29.700 -0.119 0.000 1.133 68 E HN 0.431 nan 8.360 nan 0.000 0.414 69 S N 1.791 117.540 115.700 0.082 0.000 2.454 69 S HA 0.418 4.888 4.470 -0.000 0.000 0.306 69 S C -0.341 174.119 174.600 -0.233 0.000 1.100 69 S CA -0.645 57.544 58.200 -0.018 0.000 1.087 69 S CB 1.712 64.952 63.200 0.067 0.000 1.019 69 S HN 0.322 nan 8.310 nan 0.000 0.480 70 T N 3.727 117.991 114.554 -0.483 0.000 2.824 70 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 70 T C -0.855 173.334 174.700 -0.852 0.000 0.995 70 T CA -0.242 61.597 62.100 -0.436 0.000 1.009 70 T CB 0.288 69.015 68.868 -0.235 0.000 0.955 70 T HN 0.373 nan 8.240 nan 0.000 0.452 71 F N 0.203 120.085 119.950 -0.114 0.000 2.631 71 F HA 0.450 4.976 4.527 -0.000 0.000 0.328 71 F C 1.372 177.140 175.800 -0.054 0.000 1.067 71 F CA -1.091 56.854 58.000 -0.093 0.000 0.969 71 F CB 1.526 40.452 39.000 -0.124 0.000 1.332 71 F HN 0.530 nan 8.300 nan 0.000 0.490 72 E N -0.002 120.298 120.200 0.166 0.000 2.474 72 E HA 0.158 4.507 4.350 -0.000 0.000 0.195 72 E C -0.422 176.264 176.600 0.142 0.000 1.039 72 E CA 0.198 56.668 56.400 0.117 0.000 0.881 72 E CB 0.519 30.269 29.700 0.083 0.000 0.970 72 E HN 0.532 nan 8.360 nan 0.000 0.486 73 S N -1.378 114.401 115.700 0.132 0.000 2.595 73 S HA 0.258 4.727 4.470 -0.000 0.000 0.270 73 S C 0.158 174.750 174.600 -0.013 0.000 1.145 73 S CA -0.956 57.311 58.200 0.112 0.000 0.825 73 S CB 1.541 64.802 63.200 0.101 0.000 1.107 73 S HN -0.107 nan 8.310 nan 0.000 0.461 74 K N 1.145 121.517 120.400 -0.047 0.000 2.063 74 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 74 K C 2.420 178.958 176.600 -0.104 0.000 1.048 74 K CA 1.926 58.133 56.287 -0.133 0.000 0.928 74 K CB -0.459 31.996 32.500 -0.076 0.000 0.713 74 K HN 0.765 nan 8.250 nan 0.000 0.442 75 S N 0.428 116.107 115.700 -0.035 0.000 2.382 75 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 75 S C 2.258 176.827 174.600 -0.051 0.000 1.027 75 S CA 1.172 59.352 58.200 -0.032 0.000 0.991 75 S CB -0.788 62.415 63.200 0.005 0.000 0.823 75 S HN 0.380 nan 8.310 nan 0.000 0.469 76 G N 1.973 110.755 108.800 -0.030 0.000 2.421 76 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 76 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 76 G C 1.382 176.133 174.900 -0.248 0.000 1.171 76 G CA 1.031 46.133 45.100 0.003 0.000 0.775 76 G HN 0.492 nan 8.290 nan 0.000 0.543 77 L N 0.394 121.280 121.223 -0.562 0.000 2.046 77 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 77 L C 2.725 179.316 176.870 -0.464 0.000 1.077 77 L CA 2.419 56.641 54.840 -1.030 0.000 0.747 77 L CB -0.771 40.815 42.059 -0.787 0.000 0.896 77 L HN 0.283 nan 8.230 nan 0.000 0.432 78 Q N 0.073 119.722 119.800 -0.252 0.000 2.084 78 Q HA -0.226 4.113 4.340 -0.000 0.000 0.202 78 Q C 2.177 178.121 176.000 -0.093 0.000 0.978 78 Q CA 2.054 57.775 55.803 -0.137 0.000 0.844 78 Q CB -0.258 28.428 28.738 -0.088 0.000 0.898 78 Q HN 0.635 nan 8.270 nan 0.000 0.426 79 E N -1.239 118.918 120.200 -0.071 0.000 2.086 79 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 79 E C 1.791 178.395 176.600 0.008 0.000 1.012 79 E CA 1.491 57.880 56.400 -0.019 0.000 0.812 79 E CB -0.346 29.365 29.700 0.018 0.000 0.743 79 E HN 0.524 nan 8.360 nan 0.000 0.453 80 Y N 1.074 121.281 120.300 -0.154 0.000 2.145 80 Y HA -0.213 4.336 4.550 -0.000 0.000 0.286 80 Y C 1.966 177.787 175.900 -0.131 0.000 1.145 80 Y CA 1.532 59.562 58.100 -0.117 0.000 1.148 80 Y CB -0.225 38.129 38.460 -0.176 0.000 0.981 80 Y HN -0.033 nan 8.280 nan 0.000 0.507 81 L N -0.035 121.123 121.223 -0.109 0.000 2.131 81 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 81 L C 1.476 178.255 176.870 -0.152 0.000 1.092 81 L CA 1.376 56.115 54.840 -0.169 0.000 0.759 81 L CB -0.481 41.526 42.059 -0.087 0.000 0.903 81 L HN 0.222 nan 8.230 nan 0.000 0.435 82 D N -0.451 119.883 120.400 -0.109 0.000 2.355 82 D HA -0.014 4.625 4.640 -0.000 0.000 0.218 82 D C 1.118 177.367 176.300 -0.085 0.000 1.004 82 D CA 0.280 54.232 54.000 -0.080 0.000 0.880 82 D CB 0.078 40.846 40.800 -0.053 0.000 0.911 82 D HN 0.258 nan 8.370 nan 0.000 0.528 83 S N -0.292 115.337 115.700 -0.120 0.000 2.580 83 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 83 S C 1.424 175.968 174.600 -0.092 0.000 1.329 83 S CA -0.254 57.888 58.200 -0.096 0.000 1.036 83 S CB 2.077 65.217 63.200 -0.100 0.000 0.919 83 S HN 0.065 nan 8.310 nan 0.000 0.515 84 A N 3.012 125.798 122.820 -0.058 0.000 1.972 84 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 84 A C 2.345 179.901 177.584 -0.047 0.000 1.169 84 A CA 1.629 53.639 52.037 -0.046 0.000 0.635 84 A CB -1.503 17.479 19.000 -0.030 0.000 0.810 84 A HN 1.340 nan 8.150 nan 0.000 0.446 85 A N -0.438 122.350 122.820 -0.053 0.000 1.873 85 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 85 A C 2.119 179.669 177.584 -0.056 0.000 1.186 85 A CA 1.661 53.671 52.037 -0.045 0.000 0.616 85 A CB -0.608 18.366 19.000 -0.043 0.000 0.823 85 A HN 0.689 nan 8.150 nan 0.000 0.442 86 L N -0.119 121.020 121.223 -0.141 0.000 2.046 86 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 86 L C 2.656 179.486 176.870 -0.066 0.000 1.077 86 L CA 2.216 56.945 54.840 -0.184 0.000 0.747 86 L CB -0.833 40.929 42.059 -0.495 0.000 0.896 86 L HN 0.342 nan 8.230 nan 0.000 0.432 87 A N -0.352 122.419 122.820 -0.081 0.000 1.908 87 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 87 A C 2.467 180.035 177.584 -0.027 0.000 1.181 87 A CA 2.048 54.052 52.037 -0.055 0.000 0.627 87 A CB -1.251 17.715 19.000 -0.056 0.000 0.818 87 A HN 0.605 nan 8.150 nan 0.000 0.445 88 A N -1.281 121.538 122.820 -0.002 0.000 1.902 88 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 88 A C 2.093 179.713 177.584 0.060 0.000 1.181 88 A CA 1.592 53.642 52.037 0.022 0.000 0.623 88 A CB -0.683 18.334 19.000 0.029 0.000 0.818 88 A HN 0.779 nan 8.150 nan 0.000 0.443 89 F N 0.757 120.661 119.950 -0.076 0.000 2.128 89 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 89 F C 2.469 178.230 175.800 -0.065 0.000 1.100 89 F CA 1.334 59.283 58.000 -0.086 0.000 1.260 89 F CB -0.273 38.611 39.000 -0.193 0.000 1.009 89 F HN 0.237 nan 8.300 nan 0.000 0.476 90 A N 0.135 122.823 122.820 -0.221 0.000 1.978 90 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 90 A C 2.166 179.614 177.584 -0.226 0.000 1.170 90 A CA 1.827 53.704 52.037 -0.267 0.000 0.636 90 A CB -1.095 17.841 19.000 -0.106 0.000 0.810 90 A HN 0.628 nan 8.150 nan 0.000 0.448 91 E N -0.744 119.371 120.200 -0.142 0.000 2.070 91 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 91 E C 1.947 178.478 176.600 -0.115 0.000 1.004 91 E CA 1.393 57.732 56.400 -0.101 0.000 0.805 91 E CB -0.351 29.319 29.700 -0.050 0.000 0.744 91 E HN 0.542 nan 8.360 nan 0.000 0.451 92 G N -0.663 108.070 108.800 -0.112 0.000 2.545 92 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.212 92 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.212 92 G C 1.274 175.947 174.900 -0.377 0.000 1.144 92 G CA 0.041 45.111 45.100 -0.050 0.000 0.813 92 G HN 0.329 nan 8.290 nan 0.000 0.531 93 F N 1.034 120.469 119.950 -0.858 0.000 2.128 93 F HA 0.143 4.670 4.527 0.000 0.000 0.295 93 F C 2.449 177.849 175.800 -0.666 0.000 1.100 93 F CA 0.757 58.048 58.000 -1.182 0.000 1.260 93 F CB 0.059 38.105 39.000 -1.591 0.000 1.009 93 F HN -0.025 nan 8.300 nan 0.000 0.476 94 L N 0.547 121.459 121.223 -0.517 0.000 2.042 94 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 94 L C -0.678 175.971 176.870 -0.367 0.000 1.076 94 L CA 1.221 55.801 54.840 -0.434 0.000 0.749 94 L CB -2.203 39.710 42.059 -0.243 0.000 0.893 94 L HN 0.138 nan 8.230 nan 0.000 0.432 95 P HA -0.137 nan 4.420 nan 0.000 0.225 95 P C 1.470 178.647 177.300 -0.205 0.000 1.148 95 P CA 1.359 64.339 63.100 -0.200 0.000 0.779 95 P CB -0.251 31.366 31.700 -0.139 0.000 0.780 96 T N -3.970 110.403 114.554 -0.301 0.000 3.088 96 T HA 0.072 4.422 4.350 -0.000 0.000 0.259 96 T C 0.627 175.223 174.700 -0.174 0.000 1.122 96 T CA 0.180 62.170 62.100 -0.184 0.000 1.095 96 T CB -0.709 68.073 68.868 -0.143 0.000 0.930 96 T HN -0.025 nan 8.240 nan 0.000 0.508 97 L N 2.602 123.625 121.223 -0.335 0.000 2.276 97 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 97 L C 1.583 178.322 176.870 -0.217 0.000 1.061 97 L CA -0.611 54.008 54.840 -0.367 0.000 0.807 97 L CB 1.440 43.218 42.059 -0.468 0.000 1.177 97 L HN 0.229 nan 8.230 nan 0.000 0.429 98 S N 1.527 117.118 115.700 -0.182 0.000 2.478 98 S HA 0.073 4.543 4.470 -0.000 0.000 0.222 98 S C 0.538 175.048 174.600 -0.150 0.000 1.008 98 S CA -0.014 58.106 58.200 -0.133 0.000 0.928 98 S CB 0.172 63.314 63.200 -0.096 0.000 0.781 98 S HN 0.739 nan 8.310 nan 0.000 0.518 99 Q N 0.217 119.906 119.800 -0.184 0.000 2.345 99 Q HA 0.624 4.964 4.340 -0.000 0.000 0.275 99 Q C -1.275 174.733 176.000 0.014 0.000 1.063 99 Q CA -0.631 55.083 55.803 -0.148 0.000 0.819 99 Q CB 2.610 31.080 28.738 -0.446 0.000 1.356 99 Q HN 0.378 nan 8.270 nan 0.000 0.418 100 R N 2.310 122.902 120.500 0.153 0.000 2.510 100 R HA 0.619 4.959 4.340 -0.000 0.000 0.287 100 R C -2.262 174.160 176.300 0.202 0.000 1.084 100 R CA -0.436 55.761 56.100 0.162 0.000 0.934 100 R CB 1.241 31.554 30.300 0.021 0.000 1.201 100 R HN 0.718 nan 8.270 nan 0.000 0.431 101 L N 4.980 126.280 121.223 0.129 0.000 2.410 101 L HA 0.694 5.034 4.340 -0.000 0.000 0.270 101 L C -1.587 175.275 176.870 -0.012 0.000 0.983 101 L CA -0.883 53.950 54.840 -0.011 0.000 0.822 101 L CB 2.232 44.115 42.059 -0.292 0.000 1.285 101 L HN 0.499 nan 8.230 nan 0.000 0.409 102 V N 6.092 126.016 119.914 0.016 0.000 2.588 102 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 102 V C -0.565 175.547 176.094 0.030 0.000 1.042 102 V CA -0.506 61.802 62.300 0.013 0.000 0.877 102 V CB 1.941 33.810 31.823 0.078 0.000 0.996 102 V HN 0.661 nan 8.190 nan 0.000 0.425 103 I N 3.096 123.691 120.570 0.041 0.000 2.607 103 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 103 I C -1.594 174.648 176.117 0.208 0.000 1.129 103 I CA -0.291 61.088 61.300 0.130 0.000 1.042 103 I CB 2.171 40.243 38.000 0.121 0.000 1.242 103 I HN 0.578 nan 8.210 nan 0.000 0.421 104 D N 7.516 128.030 120.400 0.192 0.000 2.248 104 D HA 0.554 5.193 4.640 -0.000 0.000 0.246 104 D C -1.551 174.833 176.300 0.140 0.000 1.027 104 D CA 0.252 54.295 54.000 0.071 0.000 0.853 104 D CB 1.876 42.695 40.800 0.032 0.000 1.243 104 D HN 0.466 nan 8.370 nan 0.000 0.462 105 Y N -1.784 118.459 120.300 -0.095 0.000 2.592 105 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 105 Y C -0.953 174.815 175.900 -0.221 0.000 1.136 105 Y CA -1.542 56.479 58.100 -0.131 0.000 1.042 105 Y CB 0.401 38.834 38.460 -0.044 0.000 1.325 105 Y HN 0.111 nan 8.280 nan 0.000 0.457 106 F N 2.173 122.034 119.950 -0.148 0.000 2.553 106 F HA 0.230 4.757 4.527 -0.000 0.000 0.356 106 F C 0.576 176.194 175.800 -0.303 0.000 1.142 106 F CA -0.164 57.604 58.000 -0.388 0.000 1.322 106 F CB 0.594 39.072 39.000 -0.871 0.000 1.126 106 F HN 0.394 nan 8.300 nan 0.000 0.599 107 L N 4.798 126.033 121.223 0.021 0.000 2.389 107 L HA 0.176 4.516 4.340 -0.000 0.000 0.265 107 L C -0.535 176.379 176.870 0.073 0.000 1.167 107 L CA -0.436 54.449 54.840 0.075 0.000 1.045 107 L CB -0.728 41.373 42.059 0.070 0.000 1.351 107 L HN 0.529 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.402 120.300 0.170 0.000 2.660 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 108 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 108 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758