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 2wm8_1_A DATA FIRST_RESID -7 DATA SEQUENCE GTENLYFQSM ARLPKLAVFD LDYTLWPFWV DTHVDPPFHK SSDGTVRDRR DATA SEQUENCE GQDVRLYPEV PEVLKRLQSL GVPGAAASRT SEIEGANQLL ELFDLFRYFV DATA SEQUENCE HREIYPGSKI THFERLQQKT GIPFSQMIFF DDERRNIVDV SKLGVTCIHI DATA SEQUENCE QNGMNLQTLS QGLETFAKAQ 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.997 3.960 0.062 0.000 0.244 -7 G C 0.000 174.933 174.900 0.055 0.000 0.946 -7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 -6 T N 0.309 114.889 114.554 0.044 0.000 2.737 -6 T HA -0.062 4.325 4.350 0.062 0.000 0.265 -6 T C 1.989 176.723 174.700 0.056 0.000 1.038 -6 T CA 1.936 64.057 62.100 0.034 0.000 1.144 -6 T CB -0.147 68.724 68.868 0.004 0.000 0.866 -6 T HN 0.581 nan 8.240 nan 0.000 0.434 -5 E N 1.019 121.266 120.200 0.079 0.000 2.077 -5 E HA -0.138 4.249 4.350 0.062 0.000 0.193 -5 E C 2.299 179.052 176.600 0.255 0.000 0.989 -5 E CA 0.847 57.336 56.400 0.149 0.000 0.800 -5 E CB -0.164 29.680 29.700 0.240 0.000 0.746 -5 E HN 0.356 nan 8.360 nan 0.000 0.452 -4 N N 1.076 119.898 118.700 0.202 0.000 2.084 -4 N HA -0.165 4.612 4.740 0.062 0.000 0.190 -4 N C 1.923 177.520 175.510 0.146 0.000 1.030 -4 N CA 0.684 53.847 53.050 0.187 0.000 0.849 -4 N CB -0.429 38.129 38.487 0.118 0.000 1.012 -4 N HN 0.101 nan 8.380 nan 0.000 0.423 -3 L N 0.198 121.485 121.223 0.106 0.000 2.017 -3 L HA -0.169 4.207 4.340 0.062 0.000 0.208 -3 L C 2.238 179.151 176.870 0.071 0.000 1.073 -3 L CA 1.562 56.449 54.840 0.077 0.000 0.745 -3 L CB -0.942 41.155 42.059 0.064 0.000 0.894 -3 L HN 0.162 nan 8.230 nan 0.000 0.432 -2 Y N -0.579 119.677 120.300 -0.074 0.000 2.070 -2 Y HA -0.297 4.290 4.550 0.062 0.000 0.280 -2 Y C 2.176 177.981 175.900 -0.158 0.000 1.148 -2 Y CA 2.082 60.072 58.100 -0.184 0.000 1.125 -2 Y CB -0.676 37.564 38.460 -0.367 0.000 0.975 -2 Y HN 0.206 nan 8.280 nan 0.000 0.492 -1 F N 0.674 120.598 119.950 -0.043 0.000 2.234 -1 F HA -0.176 4.387 4.527 0.061 0.000 0.299 -1 F C 2.494 178.226 175.800 -0.113 0.000 1.087 -1 F CA 1.667 59.586 58.000 -0.136 0.000 1.340 -1 F CB -0.859 38.154 39.000 0.021 0.000 1.031 -1 F HN 0.158 nan 8.300 nan 0.000 0.500 0 Q N -0.947 118.919 119.800 0.110 0.000 2.119 0 Q HA -0.169 4.208 4.340 0.062 0.000 0.201 0 Q C 2.505 178.515 176.000 0.016 0.000 0.972 0 Q CA 1.621 57.463 55.803 0.064 0.000 0.847 0 Q CB -0.411 28.366 28.738 0.064 0.000 0.903 0 Q HN 0.304 nan 8.270 nan 0.000 0.433 1 S N -0.026 115.653 115.700 -0.034 0.000 2.368 1 S HA -0.132 4.375 4.470 0.062 0.000 0.225 1 S C 1.942 176.495 174.600 -0.080 0.000 1.030 1 S CA 0.895 59.065 58.200 -0.051 0.000 0.999 1 S CB -0.011 63.151 63.200 -0.065 0.000 0.844 1 S HN 0.252 nan 8.310 nan 0.000 0.459 2 M N 1.152 120.641 119.600 -0.185 0.000 2.080 2 M HA -0.087 4.430 4.480 0.062 0.000 0.260 2 M C 2.520 178.812 176.300 -0.013 0.000 1.068 2 M CA 1.721 56.930 55.300 -0.150 0.000 1.109 2 M CB -1.500 30.952 32.600 -0.246 0.000 1.342 2 M HN 0.510 nan 8.290 nan 0.000 0.405 3 A N -0.096 122.740 122.820 0.027 0.000 2.070 3 A HA -0.129 4.228 4.320 0.062 0.000 0.220 3 A C 2.163 179.817 177.584 0.116 0.000 1.159 3 A CA 1.218 53.299 52.037 0.073 0.000 0.656 3 A CB -0.598 18.441 19.000 0.066 0.000 0.800 3 A HN 0.479 nan 8.150 nan 0.000 0.453 4 R N -1.094 119.469 120.500 0.105 0.000 2.276 4 R HA 0.224 4.601 4.340 0.062 0.000 0.203 4 R C -0.204 176.255 176.300 0.264 0.000 1.017 4 R CA 0.038 56.236 56.100 0.163 0.000 1.010 4 R CB -0.161 30.203 30.300 0.107 0.000 0.900 4 R HN 0.401 nan 8.270 nan 0.000 0.469 5 L N 1.857 123.172 121.223 0.154 0.000 2.343 5 L HA 0.346 4.723 4.340 0.062 0.000 0.275 5 L C -2.135 174.654 176.870 -0.136 0.000 1.056 5 L CA -2.500 52.348 54.840 0.013 0.000 0.804 5 L CB 1.006 43.054 42.059 -0.018 0.000 1.203 5 L HN -0.195 nan 8.230 nan 0.000 0.440 6 P HA 0.075 nan 4.420 nan 0.000 0.272 6 P C -0.423 176.757 177.300 -0.200 0.000 1.223 6 P CA -0.352 62.294 63.100 -0.756 0.000 0.784 6 P CB 0.621 31.758 31.700 -0.938 0.000 0.923 7 K N 0.519 120.880 120.400 -0.065 0.000 2.393 7 K HA 0.204 4.561 4.320 0.062 0.000 0.193 7 K C 0.169 176.778 176.600 0.015 0.000 1.026 7 K CA 0.235 56.524 56.287 0.004 0.000 1.064 7 K CB -0.152 32.371 32.500 0.038 0.000 0.833 7 K HN 0.316 nan 8.250 nan 0.000 0.521 8 L N -0.496 120.733 121.223 0.010 0.000 2.565 8 L HA 0.429 4.806 4.340 0.062 0.000 0.261 8 L C -1.957 174.959 176.870 0.078 0.000 0.932 8 L CA -0.552 54.321 54.840 0.054 0.000 0.878 8 L CB 1.993 44.089 42.059 0.062 0.000 1.333 8 L HN -0.049 nan 8.230 nan 0.000 0.409 9 A N 4.659 127.574 122.820 0.158 0.000 2.267 9 A HA 0.756 5.113 4.320 0.062 0.000 0.315 9 A C -1.105 176.639 177.584 0.266 0.000 1.297 9 A CA -0.507 51.660 52.037 0.215 0.000 0.865 9 A CB 0.910 20.149 19.000 0.398 0.000 1.165 9 A HN 0.497 nan 8.150 nan 0.000 0.513 10 V N 2.767 122.790 119.914 0.181 0.000 2.427 10 V HA 0.517 4.674 4.120 0.062 0.000 0.286 10 V C -0.719 175.513 176.094 0.230 0.000 1.034 10 V CA -0.151 62.312 62.300 0.272 0.000 0.893 10 V CB 0.696 32.648 31.823 0.215 0.000 0.982 10 V HN 0.701 nan 8.190 nan 0.000 0.452 11 F N 1.888 122.091 119.950 0.421 0.000 2.507 11 F HA 0.449 5.011 4.527 0.058 0.000 0.325 11 F C 0.351 176.237 175.800 0.143 0.000 1.116 11 F CA -0.711 57.465 58.000 0.294 0.000 0.930 11 F CB 1.622 40.741 39.000 0.198 0.000 1.146 11 F HN 0.487 nan 8.300 nan 0.000 0.447 12 D N 1.666 122.252 120.400 0.311 0.000 2.363 12 D HA 0.219 4.896 4.640 0.062 0.000 0.240 12 D C 0.579 176.822 176.300 -0.095 0.000 1.236 12 D CA 0.277 54.362 54.000 0.142 0.000 0.927 12 D CB 0.902 41.800 40.800 0.163 0.000 1.150 12 D HN 0.457 nan 8.370 nan 0.000 0.458 13 L N -0.042 121.030 121.223 -0.251 0.000 2.471 13 L HA 0.164 4.540 4.340 0.062 0.000 0.186 13 L C 0.356 176.704 176.870 -0.870 0.000 1.191 13 L CA -0.256 54.159 54.840 -0.708 0.000 0.835 13 L CB -0.340 41.328 42.059 -0.652 0.000 1.092 13 L HN 0.295 nan 8.230 nan 0.000 0.495 14 D N 0.422 120.590 120.400 -0.387 0.000 2.487 14 D HA -0.015 4.662 4.640 0.062 0.000 0.243 14 D C -0.256 176.049 176.300 0.008 0.000 1.154 14 D CA 0.563 54.477 54.000 -0.143 0.000 0.876 14 D CB 0.404 41.468 40.800 0.440 0.000 1.161 14 D HN 0.188 nan 8.370 nan 0.000 0.478 15 Y N -0.229 120.041 120.300 -0.050 0.000 4.881 15 Y HA -0.327 4.256 4.550 0.054 0.000 0.241 15 Y C 1.647 177.573 175.900 0.044 0.000 0.985 15 Y CA 1.273 59.428 58.100 0.092 0.000 1.976 15 Y CB -1.906 36.583 38.460 0.048 0.000 1.528 15 Y HN 0.420 nan 8.280 nan 0.000 0.581 16 T N -1.350 113.219 114.554 0.024 0.000 3.182 16 T HA 0.251 4.638 4.350 0.062 0.000 0.244 16 T C 1.639 176.294 174.700 -0.075 0.000 0.981 16 T CA 0.732 62.800 62.100 -0.053 0.000 1.182 16 T CB 0.066 68.928 68.868 -0.010 0.000 1.043 16 T HN 0.198 nan 8.240 nan 0.000 0.424 17 L N -0.211 120.853 121.223 -0.264 0.000 2.354 17 L HA 0.290 4.667 4.340 0.062 0.000 0.212 17 L C 0.158 176.969 176.870 -0.098 0.000 1.091 17 L CA 0.218 54.899 54.840 -0.265 0.000 0.828 17 L CB 0.136 41.868 42.059 -0.544 0.000 0.973 17 L HN 0.451 nan 8.230 nan 0.000 0.461 18 W N -1.781 119.386 121.300 -0.222 0.000 3.127 18 W HA 0.449 5.138 4.660 0.048 0.000 0.330 18 W C -2.831 173.135 176.519 -0.923 0.000 1.187 18 W CA -2.708 54.223 57.345 -0.690 0.000 1.198 18 W CB -0.164 28.817 29.460 -0.798 0.000 1.408 18 W HN -0.321 nan 8.180 nan 0.000 0.529 19 P HA 0.184 nan 4.420 nan 0.000 0.220 19 P C -1.007 176.042 177.300 -0.417 0.000 1.793 19 P CA 0.377 63.133 63.100 -0.573 0.000 0.917 19 P CB -0.732 30.654 31.700 -0.522 0.000 1.755 20 F N -3.637 115.925 119.950 -0.647 0.000 2.807 20 F HA 0.560 5.120 4.527 0.056 0.000 0.316 20 F C -1.769 173.976 175.800 -0.091 0.000 1.162 20 F CA -1.722 56.055 58.000 -0.371 0.000 0.910 20 F CB 0.474 39.490 39.000 0.027 0.000 1.314 20 F HN -0.260 nan 8.300 nan 0.000 0.454 21 W N 2.873 124.470 121.300 0.495 0.000 2.358 21 W HA 0.419 5.151 4.660 0.120 0.000 0.307 21 W C 1.199 177.949 176.519 0.384 0.000 1.203 21 W CA -1.253 56.265 57.345 0.289 0.000 1.279 21 W CB 1.522 31.006 29.460 0.040 0.000 1.264 21 W HN 0.658 nan 8.180 nan 0.000 0.474 22 V N 4.148 124.453 119.914 0.651 0.000 2.720 22 V HA -0.263 3.894 4.120 0.062 0.000 0.256 22 V C 1.703 177.995 176.094 0.329 0.000 1.082 22 V CA 2.655 65.273 62.300 0.529 0.000 1.101 22 V CB -0.327 31.755 31.823 0.432 0.000 0.693 22 V HN 0.558 nan 8.190 nan 0.000 0.479 23 D N -2.266 118.276 120.400 0.235 0.000 2.340 23 D HA 0.005 4.682 4.640 0.062 0.000 0.220 23 D C 1.397 177.740 176.300 0.072 0.000 1.039 23 D CA 1.168 55.238 54.000 0.117 0.000 0.866 23 D CB 0.368 41.197 40.800 0.048 0.000 0.913 23 D HN 0.464 nan 8.370 nan 0.000 0.523 24 T N -1.522 113.084 114.554 0.087 0.000 3.250 24 T HA 0.098 4.485 4.350 0.062 0.000 0.265 24 T C 1.112 175.862 174.700 0.084 0.000 0.973 24 T CA 0.056 62.173 62.100 0.029 0.000 1.040 24 T CB -0.126 68.723 68.868 -0.032 0.000 1.167 24 T HN 0.237 nan 8.240 nan 0.000 0.471 25 H N 0.915 120.144 119.070 0.264 0.000 2.553 25 H HA 0.424 5.023 4.556 0.072 0.000 0.265 25 H C 0.661 175.984 175.328 -0.009 0.000 0.964 25 H CA -0.058 56.075 56.048 0.142 0.000 1.156 25 H CB 0.577 30.447 29.762 0.180 0.000 1.411 25 H HN 0.196 nan 8.280 nan 0.000 0.558 26 V N -2.324 117.636 119.914 0.076 0.000 3.141 26 V HA 0.400 4.557 4.120 0.062 0.000 0.312 26 V C -1.112 174.983 176.094 0.001 0.000 1.157 26 V CA -1.247 61.046 62.300 -0.013 0.000 1.041 26 V CB 2.779 34.554 31.823 -0.081 0.000 1.071 26 V HN -0.128 nan 8.190 nan 0.000 0.441 27 D N 2.230 122.583 120.400 -0.079 0.000 2.446 27 D HA 0.615 5.292 4.640 0.062 0.000 0.251 27 D C -2.793 173.296 176.300 -0.351 0.000 1.137 27 D CA -1.755 52.159 54.000 -0.143 0.000 0.890 27 D CB 1.888 42.633 40.800 -0.093 0.000 1.071 27 D HN 0.473 nan 8.370 nan 0.000 0.528 28 P HA 0.296 nan 4.420 nan 0.000 0.274 28 P C -2.483 174.553 177.300 -0.439 0.000 1.246 28 P CA -1.183 61.420 63.100 -0.827 0.000 0.795 28 P CB 0.054 31.396 31.700 -0.596 0.000 1.006 29 P HA 0.299 nan 4.420 nan 0.000 0.277 29 P C -1.008 175.937 177.300 -0.592 0.000 1.271 29 P CA -0.018 62.792 63.100 -0.483 0.000 0.795 29 P CB 0.544 32.140 31.700 -0.173 0.000 1.101 30 F N -1.021 118.907 119.950 -0.036 0.000 2.541 30 F HA 0.497 5.056 4.527 0.054 0.000 0.331 30 F C 1.057 176.857 175.800 -0.000 0.000 1.057 30 F CA -0.165 57.786 58.000 -0.082 0.000 0.975 30 F CB 1.137 40.016 39.000 -0.201 0.000 1.246 30 F HN 0.421 nan 8.300 nan 0.000 0.484 31 H N -0.727 118.392 119.070 0.081 0.000 3.037 31 H HA 0.368 4.960 4.556 0.061 0.000 0.355 31 H C -1.837 173.475 175.328 -0.027 0.000 1.263 31 H CA -1.216 54.836 56.048 0.007 0.000 1.129 31 H CB 1.818 31.575 29.762 -0.007 0.000 1.861 31 H HN 0.600 nan 8.280 nan 0.000 0.546 32 K N 2.322 122.712 120.400 -0.016 0.000 2.248 32 K HA 0.242 4.599 4.320 0.062 0.000 0.281 32 K C 0.151 176.797 176.600 0.077 0.000 1.054 32 K CA -0.257 55.995 56.287 -0.058 0.000 0.903 32 K CB 0.816 33.292 32.500 -0.040 0.000 1.077 32 K HN 0.757 nan 8.250 nan 0.000 0.474 33 S N 2.084 117.802 115.700 0.029 0.000 2.617 33 S HA -0.013 4.494 4.470 0.062 0.000 0.259 33 S C 1.335 175.973 174.600 0.063 0.000 1.301 33 S CA 0.033 58.301 58.200 0.113 0.000 0.984 33 S CB 1.244 64.484 63.200 0.068 0.000 0.954 33 S HN 0.696 nan 8.310 nan 0.000 0.572 34 S N 0.177 115.911 115.700 0.057 0.000 2.419 34 S HA -0.162 4.345 4.470 0.062 0.000 0.233 34 S C 1.100 175.714 174.600 0.024 0.000 1.016 34 S CA 1.056 59.276 58.200 0.035 0.000 0.974 34 S CB -0.969 62.247 63.200 0.027 0.000 0.786 34 S HN 0.909 nan 8.310 nan 0.000 0.492 35 D N 0.440 120.853 120.400 0.022 0.000 2.349 35 D HA 0.257 4.934 4.640 0.062 0.000 0.224 35 D C 1.440 177.748 176.300 0.013 0.000 1.029 35 D CA 0.668 54.677 54.000 0.014 0.000 0.879 35 D CB -0.682 40.124 40.800 0.011 0.000 0.906 35 D HN 0.604 nan 8.370 nan 0.000 0.528 36 G N -0.930 107.878 108.800 0.013 0.000 2.176 36 G HA2 -0.237 3.760 3.960 0.062 0.000 0.232 36 G HA3 -0.237 3.760 3.960 0.062 0.000 0.232 36 G C 0.305 175.210 174.900 0.009 0.000 0.986 36 G CA 0.229 45.337 45.100 0.014 0.000 0.643 36 G HN 0.451 nan 8.290 nan 0.000 0.522 37 T N 1.423 115.974 114.554 -0.004 0.000 2.817 37 T HA 0.522 4.909 4.350 0.062 0.000 0.293 37 T C 0.603 175.257 174.700 -0.077 0.000 0.964 37 T CA -0.232 61.858 62.100 -0.017 0.000 1.085 37 T CB 2.315 71.171 68.868 -0.020 0.000 0.921 37 T HN 0.413 nan 8.240 nan 0.000 0.502 38 V N 5.530 125.392 119.914 -0.086 0.000 2.530 38 V HA 0.409 4.566 4.120 0.062 0.000 0.282 38 V C 0.564 176.527 176.094 -0.219 0.000 1.048 38 V CA -0.264 61.906 62.300 -0.217 0.000 0.997 38 V CB 0.578 32.194 31.823 -0.344 0.000 0.987 38 V HN 0.739 nan 8.190 nan 0.000 0.477 39 R N 2.233 122.521 120.500 -0.353 0.000 2.837 39 R HA 0.482 4.859 4.340 0.062 0.000 0.271 39 R C -1.145 175.082 176.300 -0.121 0.000 0.993 39 R CA -0.930 55.021 56.100 -0.248 0.000 0.931 39 R CB 2.012 32.158 30.300 -0.256 0.000 1.206 39 R HN 0.855 nan 8.270 nan 0.000 0.474 40 D N 0.111 120.523 120.400 0.019 0.000 2.478 40 D HA 0.033 4.710 4.640 0.062 0.000 0.269 40 D C 0.772 177.063 176.300 -0.015 0.000 1.232 40 D CA -0.643 53.360 54.000 0.005 0.000 1.059 40 D CB 0.557 41.342 40.800 -0.024 0.000 1.104 40 D HN 0.600 nan 8.370 nan 0.000 0.566 41 R N -0.725 119.721 120.500 -0.090 0.000 2.280 41 R HA 0.066 4.443 4.340 0.062 0.000 0.207 41 R C 1.273 177.563 176.300 -0.017 0.000 1.043 41 R CA 0.687 56.765 56.100 -0.038 0.000 1.006 41 R CB -0.234 30.009 30.300 -0.095 0.000 0.885 41 R HN 0.263 nan 8.270 nan 0.000 0.467 42 R N 0.227 120.712 120.500 -0.025 0.000 2.359 42 R HA 0.173 4.550 4.340 0.062 0.000 0.231 42 R C 0.441 176.740 176.300 -0.001 0.000 0.913 42 R CA 0.422 56.514 56.100 -0.015 0.000 1.075 42 R CB 0.915 31.201 30.300 -0.024 0.000 1.087 42 R HN 0.517 nan 8.270 nan 0.000 0.515 43 G N 1.353 110.163 108.800 0.018 0.000 2.143 43 G HA2 -0.307 3.690 3.960 0.062 0.000 0.249 43 G HA3 -0.307 3.690 3.960 0.062 0.000 0.249 43 G C -0.087 174.803 174.900 -0.015 0.000 0.981 43 G CA -0.180 44.931 45.100 0.020 0.000 0.665 43 G HN 0.345 nan 8.290 nan 0.000 0.528 44 Q N 0.739 120.520 119.800 -0.033 0.000 2.304 44 Q HA 0.355 4.732 4.340 0.062 0.000 0.260 44 Q C -0.430 175.523 176.000 -0.078 0.000 0.965 44 Q CA -0.512 55.258 55.803 -0.056 0.000 0.898 44 Q CB 0.748 29.444 28.738 -0.071 0.000 1.196 44 Q HN 0.324 nan 8.270 nan 0.000 0.402 45 D N 1.501 121.853 120.400 -0.079 0.000 2.414 45 D HA 0.157 4.834 4.640 0.062 0.000 0.242 45 D C -0.754 175.473 176.300 -0.123 0.000 1.129 45 D CA 0.122 54.072 54.000 -0.083 0.000 0.885 45 D CB 0.998 41.764 40.800 -0.056 0.000 1.198 45 D HN 0.085 nan 8.370 nan 0.000 0.437 46 V N 3.148 123.002 119.914 -0.101 0.000 2.483 46 V HA 0.540 4.697 4.120 0.062 0.000 0.297 46 V C 0.127 176.309 176.094 0.147 0.000 1.027 46 V CA -0.790 61.455 62.300 -0.092 0.000 0.855 46 V CB 1.572 33.245 31.823 -0.251 0.000 0.995 46 V HN 0.585 nan 8.190 nan 0.000 0.424 47 R N 4.242 124.828 120.500 0.144 0.000 2.799 47 R HA 0.777 5.154 4.340 0.062 0.000 0.270 47 R C -1.444 174.723 176.300 -0.221 0.000 1.010 47 R CA -1.039 55.069 56.100 0.014 0.000 0.916 47 R CB 1.659 31.943 30.300 -0.027 0.000 1.228 47 R HN 0.455 nan 8.270 nan 0.000 0.469 48 L N 1.258 122.158 121.223 -0.539 0.000 2.464 48 L HA 0.273 4.650 4.340 0.062 0.000 0.264 48 L C -0.093 176.624 176.870 -0.255 0.000 1.199 48 L CA -0.779 53.804 54.840 -0.429 0.000 0.818 48 L CB 0.094 41.853 42.059 -0.500 0.000 1.102 48 L HN 0.512 nan 8.230 nan 0.000 0.473 49 Y N 1.476 121.688 120.300 -0.148 0.000 2.702 49 Y HA -0.033 4.552 4.550 0.059 0.000 0.336 49 Y C -1.282 174.542 175.900 -0.126 0.000 1.235 49 Y CA -0.923 57.109 58.100 -0.114 0.000 1.492 49 Y CB -0.197 38.195 38.460 -0.114 0.000 1.308 49 Y HN 0.442 nan 8.280 nan 0.000 0.589 50 P HA -0.161 nan 4.420 nan 0.000 0.218 50 P C 0.478 177.759 177.300 -0.031 0.000 1.148 50 P CA 1.635 64.730 63.100 -0.008 0.000 0.822 50 P CB 0.284 31.986 31.700 0.002 0.000 0.784 51 E N -1.178 119.005 120.200 -0.029 0.000 2.489 51 E HA 0.012 4.398 4.350 0.062 0.000 0.193 51 E C 1.633 178.170 176.600 -0.105 0.000 1.057 51 E CA -0.071 56.289 56.400 -0.066 0.000 0.866 51 E CB -0.155 29.503 29.700 -0.069 0.000 0.916 51 E HN 0.042 nan 8.360 nan 0.000 0.500 52 V N 1.688 121.538 119.914 -0.106 0.000 2.295 52 V HA -0.193 3.964 4.120 0.062 0.000 0.246 52 V C -0.804 175.173 176.094 -0.195 0.000 1.049 52 V CA 1.923 64.122 62.300 -0.168 0.000 1.024 52 V CB -1.058 30.672 31.823 -0.155 0.000 0.648 52 V HN 0.210 nan 8.190 nan 0.000 0.447 53 P HA -0.146 nan 4.420 nan 0.000 0.215 53 P C 1.618 178.823 177.300 -0.160 0.000 1.153 53 P CA 1.364 64.374 63.100 -0.149 0.000 0.853 53 P CB 0.019 31.658 31.700 -0.101 0.000 0.788 54 E N -0.728 119.392 120.200 -0.134 0.000 2.106 54 E HA -0.103 4.284 4.350 0.062 0.000 0.192 54 E C 1.982 178.489 176.600 -0.154 0.000 0.984 54 E CA 0.863 57.189 56.400 -0.123 0.000 0.806 54 E CB -0.502 29.143 29.700 -0.091 0.000 0.750 54 E HN 0.013 nan 8.360 nan 0.000 0.458 55 V N 1.561 121.367 119.914 -0.181 0.000 2.287 55 V HA -0.275 3.881 4.120 0.062 0.000 0.248 55 V C 2.296 178.224 176.094 -0.277 0.000 1.053 55 V CA 1.573 63.748 62.300 -0.208 0.000 1.027 55 V CB -0.379 31.299 31.823 -0.241 0.000 0.646 55 V HN 0.279 nan 8.190 nan 0.000 0.447 56 L N -0.470 120.524 121.223 -0.382 0.000 2.109 56 L HA -0.161 4.216 4.340 0.062 0.000 0.207 56 L C 2.548 179.106 176.870 -0.519 0.000 1.086 56 L CA 1.666 56.138 54.840 -0.613 0.000 0.760 56 L CB -0.632 41.005 42.059 -0.703 0.000 0.910 56 L HN 0.303 nan 8.230 nan 0.000 0.437 57 K N 0.538 120.747 120.400 -0.317 0.000 2.057 57 K HA -0.256 4.101 4.320 0.062 0.000 0.207 57 K C 2.338 178.839 176.600 -0.165 0.000 1.049 57 K CA 1.403 57.562 56.287 -0.213 0.000 0.931 57 K CB 0.054 32.468 32.500 -0.142 0.000 0.714 57 K HN -0.012 nan 8.250 nan 0.000 0.440 58 R N 1.101 121.510 120.500 -0.151 0.000 2.073 58 R HA -0.069 4.308 4.340 0.062 0.000 0.234 58 R C 2.119 178.369 176.300 -0.083 0.000 1.134 58 R CA 1.537 57.578 56.100 -0.097 0.000 0.952 58 R CB -0.767 29.485 30.300 -0.082 0.000 0.850 58 R HN 0.248 nan 8.270 nan 0.000 0.433 59 L N 0.325 121.478 121.223 -0.117 0.000 2.043 59 L HA -0.258 4.119 4.340 0.062 0.000 0.212 59 L C 2.658 179.514 176.870 -0.023 0.000 1.075 59 L CA 1.937 56.748 54.840 -0.049 0.000 0.752 59 L CB -0.485 41.560 42.059 -0.024 0.000 0.891 59 L HN 0.354 nan 8.230 nan 0.000 0.432 60 Q N -0.829 118.905 119.800 -0.111 0.000 2.084 60 Q HA -0.180 4.197 4.340 0.062 0.000 0.202 60 Q C 2.364 178.362 176.000 -0.003 0.000 0.978 60 Q CA 1.838 57.626 55.803 -0.025 0.000 0.844 60 Q CB -0.128 28.559 28.738 -0.085 0.000 0.898 60 Q HN 0.397 nan 8.270 nan 0.000 0.426 61 S N 0.582 116.265 115.700 -0.029 0.000 2.423 61 S HA -0.040 4.467 4.470 0.062 0.000 0.231 61 S C 1.659 176.264 174.600 0.007 0.000 1.014 61 S CA 0.779 58.972 58.200 -0.011 0.000 0.965 61 S CB -0.007 63.179 63.200 -0.023 0.000 0.785 61 S HN 0.281 nan 8.310 nan 0.000 0.495 62 L N 0.326 121.555 121.223 0.010 0.000 2.558 62 L HA 0.228 4.605 4.340 0.062 0.000 0.225 62 L C 1.622 178.511 176.870 0.032 0.000 1.128 62 L CA 0.377 55.228 54.840 0.019 0.000 0.868 62 L CB -0.323 41.746 42.059 0.017 0.000 1.006 62 L HN 0.462 nan 8.230 nan 0.000 0.454 63 G N 0.407 109.235 108.800 0.046 0.000 2.137 63 G HA2 -0.231 3.766 3.960 0.062 0.000 0.237 63 G HA3 -0.231 3.766 3.960 0.062 0.000 0.237 63 G C 0.057 175.001 174.900 0.074 0.000 1.002 63 G CA -0.009 45.126 45.100 0.060 0.000 0.702 63 G HN 0.100 nan 8.290 nan 0.000 0.515 64 V N 2.849 122.823 119.914 0.099 0.000 2.348 64 V HA 0.449 4.606 4.120 0.062 0.000 0.270 64 V C -1.082 175.138 176.094 0.210 0.000 1.037 64 V CA -1.372 61.000 62.300 0.120 0.000 0.872 64 V CB 1.383 33.271 31.823 0.108 0.000 1.002 64 V HN 0.266 nan 8.190 nan 0.000 0.464 65 P HA 0.360 nan 4.420 nan 0.000 0.274 65 P C -0.002 177.208 177.300 -0.149 0.000 1.246 65 P CA 0.021 63.106 63.100 -0.025 0.000 0.795 65 P CB 1.331 33.021 31.700 -0.017 0.000 1.006 66 G N -0.778 107.591 108.800 -0.718 0.000 2.473 66 G HA2 0.687 4.684 3.960 0.062 0.000 0.321 66 G HA3 0.687 4.684 3.960 0.062 0.000 0.321 66 G C -1.584 173.271 174.900 -0.075 0.000 1.200 66 G CA -0.696 44.064 45.100 -0.567 0.000 0.963 66 G HN 0.668 nan 8.290 nan 0.000 0.483 67 A N -0.735 122.293 122.820 0.345 0.000 2.587 67 A HA 0.936 5.293 4.320 0.062 0.000 0.293 67 A C -0.520 177.286 177.584 0.369 0.000 1.087 67 A CA -0.108 52.135 52.037 0.343 0.000 0.692 67 A CB 1.581 20.666 19.000 0.142 0.000 1.291 67 A HN 2.085 nan 8.150 nan 0.000 0.407 68 A N 0.040 122.919 122.820 0.098 0.000 2.350 68 A HA 0.895 5.251 4.320 0.062 0.000 0.324 68 A C -0.210 177.278 177.584 -0.161 0.000 1.118 68 A CA -0.030 51.923 52.037 -0.139 0.000 0.783 68 A CB 1.300 20.070 19.000 -0.384 0.000 1.236 68 A HN 2.470 nan 8.150 nan 0.000 0.457 69 A N 1.394 124.123 122.820 -0.152 0.000 2.569 69 A HA 0.689 5.046 4.320 0.062 0.000 0.282 69 A C -0.466 177.021 177.584 -0.162 0.000 1.165 69 A CA 0.002 51.872 52.037 -0.279 0.000 0.747 69 A CB 0.729 19.594 19.000 -0.224 0.000 1.215 69 A HN 1.537 nan 8.150 nan 0.000 0.431 70 S N 1.384 116.886 115.700 -0.331 0.000 2.538 70 S HA 0.517 5.024 4.470 0.062 0.000 0.288 70 S C 0.723 175.291 174.600 -0.053 0.000 1.108 70 S CA -0.551 57.589 58.200 -0.099 0.000 0.971 70 S CB 1.028 64.186 63.200 -0.069 0.000 1.041 70 S HN 0.870 nan 8.310 nan 0.000 0.483 71 R N 2.204 122.784 120.500 0.134 0.000 2.356 71 R HA 0.189 4.566 4.340 0.062 0.000 0.234 71 R C 0.634 176.980 176.300 0.077 0.000 0.929 71 R CA -0.189 55.998 56.100 0.145 0.000 1.084 71 R CB -0.563 29.816 30.300 0.132 0.000 1.105 71 R HN 0.479 nan 8.270 nan 0.000 0.515 72 T N 0.704 115.302 114.554 0.073 0.000 2.937 72 T HA -0.044 4.343 4.350 0.062 0.000 0.316 72 T C 1.370 176.120 174.700 0.083 0.000 1.079 72 T CA 0.540 62.686 62.100 0.075 0.000 1.131 72 T CB 0.993 69.947 68.868 0.144 0.000 1.000 72 T HN 0.520 nan 8.240 nan 0.000 0.549 73 S N 2.232 117.966 115.700 0.056 0.000 2.496 73 S HA 0.056 4.563 4.470 0.062 0.000 0.224 73 S C 0.844 175.497 174.600 0.087 0.000 0.996 73 S CA 0.132 58.373 58.200 0.067 0.000 0.927 73 S CB -0.004 63.214 63.200 0.030 0.000 0.774 73 S HN 0.715 nan 8.310 nan 0.000 0.524 74 E N 1.420 121.684 120.200 0.106 0.000 2.028 74 E HA 0.402 4.789 4.350 0.062 0.000 0.275 74 E C 0.470 177.164 176.600 0.156 0.000 1.171 74 E CA -0.390 56.086 56.400 0.127 0.000 1.186 74 E CB -0.824 28.965 29.700 0.149 0.000 1.256 74 E HN 0.525 nan 8.360 nan 0.000 0.474 75 I N 1.552 122.207 120.570 0.142 0.000 2.233 75 I HA -0.200 4.007 4.170 0.062 0.000 0.243 75 I C 1.926 178.142 176.117 0.165 0.000 1.093 75 I CA 0.747 62.141 61.300 0.158 0.000 1.380 75 I CB -0.032 38.061 38.000 0.154 0.000 1.067 75 I HN 0.428 nan 8.210 nan 0.000 0.413 76 E N 0.991 121.275 120.200 0.141 0.000 2.058 76 E HA -0.203 4.184 4.350 0.062 0.000 0.194 76 E C 2.302 179.006 176.600 0.173 0.000 0.997 76 E CA 1.460 57.943 56.400 0.138 0.000 0.801 76 E CB -0.384 29.373 29.700 0.095 0.000 0.746 76 E HN 0.611 nan 8.360 nan 0.000 0.450 77 G N 1.133 110.049 108.800 0.194 0.000 2.402 77 G HA2 -0.222 3.775 3.960 0.062 0.000 0.216 77 G HA3 -0.222 3.775 3.960 0.062 0.000 0.216 77 G C 1.715 176.781 174.900 0.276 0.000 1.162 77 G CA 0.930 46.226 45.100 0.326 0.000 0.777 77 G HN 0.347 nan 8.290 nan 0.000 0.539 78 A N 1.421 124.383 122.820 0.236 0.000 1.883 78 A HA -0.138 4.218 4.320 0.062 0.000 0.217 78 A C 2.190 179.891 177.584 0.195 0.000 1.186 78 A CA 2.030 54.220 52.037 0.255 0.000 0.624 78 A CB -0.684 18.495 19.000 0.298 0.000 0.822 78 A HN 0.468 nan 8.150 nan 0.000 0.444 79 N N -0.942 117.881 118.700 0.205 0.000 2.188 79 N HA -0.160 4.617 4.740 0.062 0.000 0.184 79 N C 1.980 177.589 175.510 0.165 0.000 1.018 79 N CA 1.238 54.441 53.050 0.254 0.000 0.858 79 N CB -0.172 38.549 38.487 0.390 0.000 0.989 79 N HN 0.689 nan 8.380 nan 0.000 0.426 80 Q N 0.611 120.503 119.800 0.153 0.000 2.124 80 Q HA -0.088 4.289 4.340 0.062 0.000 0.202 80 Q C 1.845 177.793 176.000 -0.087 0.000 0.977 80 Q CA 0.949 56.815 55.803 0.105 0.000 0.850 80 Q CB 0.058 28.914 28.738 0.197 0.000 0.901 80 Q HN 0.429 nan 8.270 nan 0.000 0.429 81 L N 0.220 121.317 121.223 -0.209 0.000 2.093 81 L HA -0.198 4.179 4.340 0.062 0.000 0.208 81 L C 2.369 179.124 176.870 -0.190 0.000 1.085 81 L CA 0.727 55.295 54.840 -0.453 0.000 0.755 81 L CB -0.400 41.245 42.059 -0.690 0.000 0.904 81 L HN 0.309 nan 8.230 nan 0.000 0.435 82 L N -0.231 120.905 121.223 -0.144 0.000 2.079 82 L HA -0.243 4.134 4.340 0.062 0.000 0.210 82 L C 2.636 179.212 176.870 -0.490 0.000 1.081 82 L CA 1.269 55.900 54.840 -0.349 0.000 0.752 82 L CB -0.411 41.131 42.059 -0.861 0.000 0.896 82 L HN 0.295 nan 8.230 nan 0.000 0.433 83 E N 0.801 120.738 120.200 -0.439 0.000 2.028 83 E HA -0.186 4.201 4.350 0.062 0.000 0.191 83 E C 2.162 178.736 176.600 -0.043 0.000 0.988 83 E CA 1.366 57.745 56.400 -0.036 0.000 0.799 83 E CB -0.264 29.567 29.700 0.218 0.000 0.755 83 E HN 0.367 nan 8.360 nan 0.000 0.447 84 L N -0.478 120.641 121.223 -0.172 0.000 2.141 84 L HA -0.055 4.322 4.340 0.062 0.000 0.209 84 L C 1.477 178.199 176.870 -0.247 0.000 1.094 84 L CA 0.514 55.202 54.840 -0.254 0.000 0.763 84 L CB -0.243 41.558 42.059 -0.431 0.000 0.908 84 L HN 0.143 nan 8.230 nan 0.000 0.437 85 F N -0.419 119.501 119.950 -0.049 0.000 2.773 85 F HA 0.034 4.595 4.527 0.058 0.000 0.304 85 F C 0.561 176.359 175.800 -0.003 0.000 1.129 85 F CA -0.494 57.492 58.000 -0.023 0.000 1.378 85 F CB -0.617 38.383 39.000 0.001 0.000 1.095 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 D N 0.574 121.055 120.400 0.135 0.000 2.746 86 D HA -0.205 4.472 4.640 0.062 0.000 0.236 86 D C 0.877 177.252 176.300 0.125 0.000 1.129 86 D CA 0.501 54.571 54.000 0.115 0.000 0.691 86 D CB -1.413 39.443 40.800 0.093 0.000 1.077 86 D HN 0.346 nan 8.370 nan 0.000 0.432 87 L N -1.450 119.854 121.223 0.135 0.000 2.731 87 L HA 0.137 4.514 4.340 0.062 0.000 0.240 87 L C 2.021 179.046 176.870 0.259 0.000 1.120 87 L CA -0.382 54.571 54.840 0.187 0.000 0.913 87 L CB -0.060 42.177 42.059 0.296 0.000 1.213 87 L HN -0.054 nan 8.230 nan 0.000 0.515 88 F N 1.899 121.975 119.950 0.211 0.000 2.216 88 F HA -0.182 4.379 4.527 0.057 0.000 0.300 88 F C 2.567 178.427 175.800 0.100 0.000 1.085 88 F CA 1.351 59.454 58.000 0.172 0.000 1.326 88 F CB -0.354 38.715 39.000 0.115 0.000 1.027 88 F HN 0.159 nan 8.300 nan 0.000 0.497 89 R N -0.980 119.677 120.500 0.262 0.000 2.105 89 R HA -0.249 4.128 4.340 0.062 0.000 0.239 89 R C 1.951 178.309 176.300 0.097 0.000 1.135 89 R CA 1.942 58.127 56.100 0.142 0.000 0.967 89 R CB -1.811 28.554 30.300 0.109 0.000 0.861 89 R HN 0.314 nan 8.270 nan 0.000 0.442 90 Y N 0.413 120.657 120.300 -0.094 0.000 2.243 90 Y HA 0.195 4.781 4.550 0.061 0.000 0.293 90 Y C 0.150 175.860 175.900 -0.317 0.000 1.124 90 Y CA -0.082 57.839 58.100 -0.299 0.000 1.159 90 Y CB 0.249 38.367 38.460 -0.570 0.000 1.008 90 Y HN -0.036 nan 8.280 nan 0.000 0.527 91 F N 0.310 120.274 119.950 0.023 0.000 2.425 91 F HA 0.239 4.808 4.527 0.070 0.000 0.354 91 F C 1.024 176.830 175.800 0.009 0.000 1.162 91 F CA -0.556 57.430 58.000 -0.022 0.000 1.250 91 F CB 0.093 39.148 39.000 0.091 0.000 1.579 91 F HN -0.233 nan 8.300 nan 0.000 0.589 92 V N 0.533 120.425 119.914 -0.036 0.000 2.379 92 V HA -0.177 3.980 4.120 0.062 0.000 0.245 92 V C 0.960 176.865 176.094 -0.315 0.000 1.044 92 V CA 1.240 63.404 62.300 -0.228 0.000 1.036 92 V CB -0.555 30.999 31.823 -0.449 0.000 0.664 92 V HN 0.468 nan 8.190 nan 0.000 0.453 93 H N 1.385 120.499 119.070 0.074 0.000 2.476 93 H HA 0.657 5.248 4.556 0.059 0.000 0.328 93 H C -0.284 175.084 175.328 0.066 0.000 1.073 93 H CA -0.301 55.778 56.048 0.052 0.000 1.229 93 H CB 0.876 30.645 29.762 0.011 0.000 1.432 93 H HN 0.345 nan 8.280 nan 0.000 0.477 94 R N 1.919 122.510 120.500 0.151 0.000 2.574 94 R HA 0.281 4.658 4.340 0.062 0.000 0.288 94 R C -0.759 175.561 176.300 0.033 0.000 1.004 94 R CA -0.844 55.301 56.100 0.075 0.000 0.895 94 R CB 2.386 32.760 30.300 0.124 0.000 1.191 94 R HN 0.508 nan 8.270 nan 0.000 0.444 95 E N 4.049 124.177 120.200 -0.121 0.000 2.255 95 E HA 0.320 4.707 4.350 0.062 0.000 0.245 95 E C -0.640 175.596 176.600 -0.606 0.000 0.909 95 E CA -0.254 55.992 56.400 -0.258 0.000 0.747 95 E CB 1.550 31.038 29.700 -0.353 0.000 1.215 95 E HN 0.502 nan 8.360 nan 0.000 0.424 96 I N 4.673 125.068 120.570 -0.290 0.000 2.495 96 I HA 0.336 4.543 4.170 0.062 0.000 0.277 96 I C -1.181 174.943 176.117 0.013 0.000 1.045 96 I CA -0.922 60.255 61.300 -0.206 0.000 1.135 96 I CB 0.221 38.224 38.000 0.005 0.000 1.241 96 I HN 0.328 nan 8.210 nan 0.000 0.469 97 Y N 3.872 124.209 120.300 0.062 0.000 2.661 97 Y HA 0.477 5.034 4.550 0.013 0.000 0.339 97 Y C -3.318 172.705 175.900 0.204 0.000 1.186 97 Y CA -2.856 55.320 58.100 0.127 0.000 1.137 97 Y CB 0.317 38.846 38.460 0.115 0.000 1.354 97 Y HN 0.125 nan 8.280 nan 0.000 0.469 98 P HA 0.478 nan 4.420 nan 0.000 0.265 98 P C 0.171 177.621 177.300 0.250 0.000 1.193 98 P CA 1.132 64.349 63.100 0.194 0.000 0.765 98 P CB 0.952 32.727 31.700 0.125 0.000 0.823 99 G N 0.680 109.537 108.800 0.096 0.000 2.324 99 G HA2 0.259 4.256 3.960 0.062 0.000 0.293 99 G HA3 0.259 4.256 3.960 0.062 0.000 0.293 99 G C -1.133 173.661 174.900 -0.176 0.000 1.297 99 G CA -0.547 44.565 45.100 0.020 0.000 0.853 99 G HN 0.443 nan 8.290 nan 0.000 0.535 100 S N -0.412 115.184 115.700 -0.174 0.000 2.549 100 S HA 0.298 4.805 4.470 0.062 0.000 0.279 100 S C 1.501 175.865 174.600 -0.393 0.000 1.321 100 S CA -0.051 58.031 58.200 -0.196 0.000 1.054 100 S CB 0.835 63.975 63.200 -0.099 0.000 0.899 100 S HN 0.518 nan 8.310 nan 0.000 0.497 101 K N 3.781 124.028 120.400 -0.255 0.000 2.280 101 K HA -0.050 4.307 4.320 0.062 0.000 0.202 101 K C 1.680 178.284 176.600 0.006 0.000 1.047 101 K CA 0.830 57.047 56.287 -0.116 0.000 0.942 101 K CB -0.226 32.315 32.500 0.067 0.000 0.739 101 K HN 0.640 nan 8.250 nan 0.000 0.457 102 I N 1.098 121.628 120.570 -0.067 0.000 2.315 102 I HA -0.185 4.022 4.170 0.062 0.000 0.248 102 I C 2.049 178.188 176.117 0.037 0.000 1.117 102 I CA 1.368 62.640 61.300 -0.047 0.000 1.404 102 I CB -1.525 36.425 38.000 -0.084 0.000 1.071 102 I HN 0.101 nan 8.210 nan 0.000 0.419 103 T N -0.205 114.352 114.554 0.005 0.000 2.708 103 T HA -0.187 4.200 4.350 0.062 0.000 0.266 103 T C 1.830 176.635 174.700 0.176 0.000 1.037 103 T CA 1.472 63.619 62.100 0.077 0.000 1.146 103 T CB -0.526 68.382 68.868 0.068 0.000 0.865 103 T HN 0.462 nan 8.240 nan 0.000 0.435 104 H N -0.412 118.709 119.070 0.086 0.000 2.319 104 H HA -0.083 4.497 4.556 0.040 0.000 0.297 104 H C 2.076 177.366 175.328 -0.062 0.000 1.097 104 H CA 1.409 57.446 56.048 -0.019 0.000 1.285 104 H CB -0.250 29.436 29.762 -0.128 0.000 1.368 104 H HN 0.266 nan 8.280 nan 0.000 0.495 105 F N 0.846 120.843 119.950 0.079 0.000 2.186 105 F HA -0.137 4.424 4.527 0.056 0.000 0.299 105 F C 2.632 178.595 175.800 0.273 0.000 1.090 105 F CA 1.333 59.387 58.000 0.090 0.000 1.307 105 F CB -0.181 38.743 39.000 -0.127 0.000 1.019 105 F HN 0.197 nan 8.300 nan 0.000 0.489 106 E N 0.356 120.771 120.200 0.360 0.000 2.070 106 E HA -0.258 4.129 4.350 0.062 0.000 0.197 106 E C 2.342 179.049 176.600 0.180 0.000 1.004 106 E CA 1.579 58.167 56.400 0.313 0.000 0.805 106 E CB -0.022 29.801 29.700 0.206 0.000 0.744 106 E HN 0.336 nan 8.360 nan 0.000 0.451 107 R N -0.090 120.498 120.500 0.147 0.000 2.092 107 R HA -0.038 4.339 4.340 0.062 0.000 0.231 107 R C 2.576 178.894 176.300 0.030 0.000 1.119 107 R CA 0.943 57.101 56.100 0.097 0.000 0.970 107 R CB -0.168 30.224 30.300 0.154 0.000 0.864 107 R HN 0.264 nan 8.270 nan 0.000 0.440 108 L N 0.508 121.725 121.223 -0.010 0.000 2.083 108 L HA -0.208 4.169 4.340 0.062 0.000 0.209 108 L C 2.758 179.572 176.870 -0.093 0.000 1.083 108 L CA 1.353 56.137 54.840 -0.093 0.000 0.752 108 L CB -0.403 41.519 42.059 -0.230 0.000 0.899 108 L HN 0.302 nan 8.230 nan 0.000 0.433 109 Q N -0.504 119.278 119.800 -0.031 0.000 2.079 109 Q HA -0.228 4.148 4.340 0.062 0.000 0.200 109 Q C 2.310 178.231 176.000 -0.132 0.000 0.974 109 Q CA 1.282 57.001 55.803 -0.140 0.000 0.840 109 Q CB 0.123 28.674 28.738 -0.311 0.000 0.898 109 Q HN 0.430 nan 8.270 nan 0.000 0.430 110 Q N 0.601 120.358 119.800 -0.072 0.000 2.096 110 Q HA -0.170 4.207 4.340 0.062 0.000 0.204 110 Q C 1.885 177.829 176.000 -0.093 0.000 0.982 110 Q CA 1.526 57.292 55.803 -0.062 0.000 0.850 110 Q CB -0.093 28.635 28.738 -0.017 0.000 0.901 110 Q HN 0.384 nan 8.270 nan 0.000 0.422 111 K N -0.191 120.133 120.400 -0.126 0.000 2.217 111 K HA -0.069 4.288 4.320 0.062 0.000 0.202 111 K C 2.046 178.413 176.600 -0.389 0.000 1.051 111 K CA 1.577 57.735 56.287 -0.214 0.000 0.952 111 K CB 0.118 32.486 32.500 -0.220 0.000 0.736 111 K HN 0.351 nan 8.250 nan 0.000 0.453 112 T N -4.618 109.732 114.554 -0.341 0.000 3.000 112 T HA 0.186 4.573 4.350 0.062 0.000 0.248 112 T C 1.481 176.086 174.700 -0.159 0.000 1.034 112 T CA 0.501 62.418 62.100 -0.305 0.000 1.060 112 T CB 0.689 69.402 68.868 -0.258 0.000 0.983 112 T HN 0.247 nan 8.240 nan 0.000 0.482 113 G N 1.712 110.426 108.800 -0.145 0.000 2.184 113 G HA2 -0.222 3.775 3.960 0.062 0.000 0.264 113 G HA3 -0.222 3.775 3.960 0.062 0.000 0.264 113 G C 0.031 174.860 174.900 -0.118 0.000 0.975 113 G CA 0.267 45.297 45.100 -0.116 0.000 0.642 113 G HN 0.680 nan 8.290 nan 0.000 0.536 114 I N 2.265 122.761 120.570 -0.124 0.000 2.371 114 I HA 0.288 4.495 4.170 0.062 0.000 0.290 114 I C -1.705 174.315 176.117 -0.161 0.000 1.028 114 I CA -2.265 58.979 61.300 -0.093 0.000 1.345 114 I CB 1.173 39.149 38.000 -0.041 0.000 1.407 114 I HN -0.129 nan 8.210 nan 0.000 0.501 115 P HA 0.018 nan 4.420 nan 0.000 0.267 115 P C 0.310 177.567 177.300 -0.072 0.000 1.200 115 P CA -0.046 62.955 63.100 -0.165 0.000 0.772 115 P CB 0.338 32.007 31.700 -0.051 0.000 0.855 116 F N 0.790 120.778 119.950 0.063 0.000 2.161 116 F HA -0.202 4.361 4.527 0.061 0.000 0.300 116 F C 2.444 178.293 175.800 0.081 0.000 1.089 116 F CA 2.052 60.097 58.000 0.076 0.000 1.282 116 F CB -1.739 37.283 39.000 0.037 0.000 1.010 116 F HN 0.286 nan 8.300 nan 0.000 0.485 117 S N -0.596 115.241 115.700 0.229 0.000 2.469 117 S HA -0.197 4.310 4.470 0.062 0.000 0.238 117 S C 1.402 176.128 174.600 0.210 0.000 0.998 117 S CA 1.000 59.289 58.200 0.149 0.000 0.957 117 S CB -0.596 62.646 63.200 0.069 0.000 0.764 117 S HN 0.599 nan 8.310 nan 0.000 0.514 118 Q N 0.075 120.027 119.800 0.253 0.000 2.198 118 Q HA 0.402 4.779 4.340 0.062 0.000 0.209 118 Q C -0.266 175.913 176.000 0.298 0.000 0.848 118 Q CA -0.074 55.940 55.803 0.351 0.000 0.974 118 Q CB 0.297 29.154 28.738 0.198 0.000 1.115 118 Q HN 0.599 nan 8.270 nan 0.000 0.494 119 M N 0.871 120.659 119.600 0.314 0.000 2.423 119 M HA 0.457 4.974 4.480 0.062 0.000 0.335 119 M C -0.650 175.789 176.300 0.232 0.000 1.177 119 M CA -0.637 54.803 55.300 0.233 0.000 1.038 119 M CB 1.989 34.781 32.600 0.319 0.000 1.641 119 M HN 0.066 nan 8.290 nan 0.000 0.455 120 I N 1.668 122.277 120.570 0.065 0.000 2.603 120 I HA 0.605 4.812 4.170 0.062 0.000 0.300 120 I C -1.869 174.242 176.117 -0.009 0.000 1.017 120 I CA -0.700 60.584 61.300 -0.028 0.000 1.098 120 I CB 1.754 39.624 38.000 -0.217 0.000 1.279 120 I HN 0.639 nan 8.210 nan 0.000 0.437 121 F N 7.217 126.943 119.950 -0.373 0.000 2.557 121 F HA 0.573 5.133 4.527 0.056 0.000 0.316 121 F C -1.993 173.492 175.800 -0.525 0.000 1.141 121 F CA -1.236 56.605 58.000 -0.264 0.000 0.922 121 F CB 1.385 40.377 39.000 -0.014 0.000 1.194 121 F HN 0.165 nan 8.300 nan 0.000 0.443 122 F N 4.993 124.626 119.950 -0.527 0.000 2.444 122 F HA 0.492 5.054 4.527 0.059 0.000 0.342 122 F C -0.244 175.163 175.800 -0.656 0.000 1.121 122 F CA -0.545 57.134 58.000 -0.535 0.000 0.997 122 F CB 1.420 40.191 39.000 -0.383 0.000 1.130 122 F HN 0.381 nan 8.300 nan 0.000 0.454 123 D N 1.828 121.973 120.400 -0.424 0.000 2.837 123 D HA 0.068 4.745 4.640 0.062 0.000 0.220 123 D C -0.160 176.108 176.300 -0.052 0.000 1.236 123 D CA -0.284 53.534 54.000 -0.303 0.000 0.838 123 D CB 2.303 42.753 40.800 -0.583 0.000 1.647 123 D HN 0.639 nan 8.370 nan 0.000 0.486 124 D N 1.382 121.798 120.400 0.026 0.000 2.277 124 D HA -0.125 4.552 4.640 0.062 0.000 0.208 124 D C 0.126 176.541 176.300 0.192 0.000 0.962 124 D CA 0.639 54.669 54.000 0.050 0.000 0.865 124 D CB 0.444 41.285 40.800 0.069 0.000 0.939 124 D HN 0.204 nan 8.370 nan 0.000 0.510 125 E N 0.102 120.402 120.200 0.166 0.000 2.081 125 E HA 0.170 4.557 4.350 0.062 0.000 0.281 125 E C 0.883 177.498 176.600 0.024 0.000 0.986 125 E CA -0.426 56.053 56.400 0.132 0.000 0.796 125 E CB 0.804 30.581 29.700 0.129 0.000 1.085 125 E HN 0.041 nan 8.360 nan 0.000 0.398 126 R N 3.908 124.320 120.500 -0.146 0.000 2.117 126 R HA -0.173 4.204 4.340 0.062 0.000 0.243 126 R C 1.470 177.668 176.300 -0.170 0.000 1.143 126 R CA 1.768 57.627 56.100 -0.402 0.000 0.968 126 R CB 0.115 30.140 30.300 -0.459 0.000 0.863 126 R HN 0.544 nan 8.270 nan 0.000 0.444 127 R N -0.179 120.278 120.500 -0.073 0.000 2.120 127 R HA -0.064 4.313 4.340 0.062 0.000 0.234 127 R C 1.881 178.176 176.300 -0.008 0.000 1.123 127 R CA 1.395 57.474 56.100 -0.036 0.000 0.975 127 R CB -0.228 30.068 30.300 -0.006 0.000 0.866 127 R HN 0.318 nan 8.270 nan 0.000 0.446 128 N N 0.548 119.271 118.700 0.038 0.000 2.216 128 N HA -0.079 4.698 4.740 0.062 0.000 0.183 128 N C 1.703 177.290 175.510 0.128 0.000 1.017 128 N CA 0.893 54.017 53.050 0.123 0.000 0.861 128 N CB -0.035 38.605 38.487 0.256 0.000 0.986 128 N HN 0.113 nan 8.380 nan 0.000 0.428 129 I N 0.786 121.371 120.570 0.027 0.000 2.226 129 I HA -0.166 4.041 4.170 0.062 0.000 0.245 129 I C 2.221 178.309 176.117 -0.049 0.000 1.100 129 I CA 0.779 62.065 61.300 -0.023 0.000 1.374 129 I CB -1.175 36.754 38.000 -0.118 0.000 1.057 129 I HN -0.102 nan 8.210 nan 0.000 0.413 130 V N 1.116 120.988 119.914 -0.071 0.000 2.295 130 V HA -0.264 3.893 4.120 0.062 0.000 0.246 130 V C 2.265 178.309 176.094 -0.083 0.000 1.049 130 V CA 1.918 64.171 62.300 -0.078 0.000 1.024 130 V CB -0.602 31.176 31.823 -0.075 0.000 0.648 130 V HN 0.338 nan 8.190 nan 0.000 0.447 131 D N 0.049 120.403 120.400 -0.076 0.000 2.084 131 D HA -0.112 4.565 4.640 0.062 0.000 0.196 131 D C 2.155 178.344 176.300 -0.185 0.000 0.985 131 D CA 1.390 55.326 54.000 -0.108 0.000 0.826 131 D CB -0.300 40.449 40.800 -0.085 0.000 0.978 131 D HN 0.317 nan 8.370 nan 0.000 0.456 132 V N 1.014 120.794 119.914 -0.223 0.000 2.626 132 V HA -0.153 4.004 4.120 0.062 0.000 0.252 132 V C 2.430 178.300 176.094 -0.373 0.000 1.067 132 V CA 1.197 63.222 62.300 -0.458 0.000 1.081 132 V CB -0.393 30.973 31.823 -0.761 0.000 0.686 132 V HN 0.100 nan 8.190 nan 0.000 0.468 133 S N -0.272 115.305 115.700 -0.204 0.000 2.400 133 S HA -0.214 4.293 4.470 0.062 0.000 0.232 133 S C 1.937 176.441 174.600 -0.160 0.000 1.025 133 S CA 1.298 59.406 58.200 -0.153 0.000 0.993 133 S CB -0.268 62.873 63.200 -0.099 0.000 0.808 133 S HN 0.618 nan 8.310 nan 0.000 0.478 134 K N 0.862 121.159 120.400 -0.171 0.000 2.280 134 K HA 0.021 4.377 4.320 0.062 0.000 0.202 134 K C 1.490 177.985 176.600 -0.174 0.000 1.047 134 K CA 0.776 56.974 56.287 -0.147 0.000 0.942 134 K CB -0.268 32.154 32.500 -0.129 0.000 0.739 134 K HN 0.379 nan 8.250 nan 0.000 0.457 135 L N -0.639 120.412 121.223 -0.287 0.000 2.492 135 L HA 0.054 4.431 4.340 0.062 0.000 0.223 135 L C 1.330 178.102 176.870 -0.163 0.000 1.132 135 L CA 0.583 55.204 54.840 -0.366 0.000 0.850 135 L CB -0.097 41.417 42.059 -0.908 0.000 0.966 135 L HN 0.443 nan 8.230 nan 0.000 0.454 136 G N -0.384 108.347 108.800 -0.115 0.000 2.179 136 G HA2 -0.233 3.764 3.960 0.062 0.000 0.220 136 G HA3 -0.233 3.764 3.960 0.062 0.000 0.220 136 G C 0.281 175.189 174.900 0.014 0.000 0.990 136 G CA -0.081 45.009 45.100 -0.017 0.000 0.646 136 G HN 0.056 nan 8.290 nan 0.000 0.517 137 V N 1.810 121.702 119.914 -0.037 0.000 2.740 137 V HA 0.376 4.533 4.120 0.062 0.000 0.303 137 V C 1.174 177.276 176.094 0.014 0.000 1.054 137 V CA 0.836 63.147 62.300 0.018 0.000 1.106 137 V CB 1.287 33.024 31.823 -0.142 0.000 0.957 137 V HN 0.309 nan 8.190 nan 0.000 0.486 138 T N 4.543 119.156 114.554 0.100 0.000 2.737 138 T HA 0.228 4.615 4.350 0.062 0.000 0.296 138 T C -0.140 174.560 174.700 -0.000 0.000 0.922 138 T CA -0.106 62.033 62.100 0.066 0.000 1.079 138 T CB -0.136 68.855 68.868 0.205 0.000 0.892 138 T HN 0.775 nan 8.240 nan 0.000 0.514 139 C N 5.686 124.958 119.300 -0.046 0.000 2.322 139 C HA 0.566 5.063 4.460 0.062 0.000 0.324 139 C C 0.006 174.900 174.990 -0.159 0.000 1.284 139 C CA -1.152 57.815 59.018 -0.086 0.000 1.606 139 C CB -0.265 27.474 27.740 -0.001 0.000 2.251 139 C HN 0.668 nan 8.230 nan 0.000 0.502 140 I N 3.277 123.667 120.570 -0.300 0.000 2.355 140 I HA 0.254 4.461 4.170 0.062 0.000 0.288 140 I C 0.452 176.521 176.117 -0.081 0.000 0.999 140 I CA -0.076 61.105 61.300 -0.198 0.000 1.163 140 I CB 0.437 38.257 38.000 -0.301 0.000 1.316 140 I HN 0.762 nan 8.210 nan 0.000 0.454 141 H N 6.859 125.863 119.070 -0.110 0.000 2.767 141 H HA 0.359 4.951 4.556 0.060 0.000 0.316 141 H C -0.541 174.761 175.328 -0.043 0.000 1.059 141 H CA -0.357 55.637 56.048 -0.090 0.000 1.461 141 H CB 1.118 30.838 29.762 -0.069 0.000 1.475 141 H HN 0.474 nan 8.280 nan 0.000 0.531 142 I N 5.128 125.544 120.570 -0.256 0.000 2.396 142 I HA 0.071 4.278 4.170 0.062 0.000 0.292 142 I C -0.219 175.609 176.117 -0.481 0.000 0.999 142 I CA -0.063 61.074 61.300 -0.271 0.000 1.310 142 I CB 1.351 39.263 38.000 -0.146 0.000 1.404 142 I HN 0.574 nan 8.210 nan 0.000 0.496 143 Q N 4.930 124.523 119.800 -0.346 0.000 2.321 143 Q HA 0.353 4.730 4.340 0.062 0.000 0.270 143 Q C -0.569 175.305 176.000 -0.210 0.000 1.032 143 Q CA -0.679 54.956 55.803 -0.280 0.000 0.784 143 Q CB 1.595 30.194 28.738 -0.231 0.000 1.264 143 Q HN 0.623 nan 8.270 nan 0.000 0.448 144 N N 1.189 119.786 118.700 -0.170 0.000 2.754 144 N HA -0.189 4.588 4.740 0.062 0.000 0.248 144 N C -0.208 175.053 175.510 -0.416 0.000 1.093 144 N CA 0.510 53.474 53.050 -0.143 0.000 0.699 144 N CB -1.024 37.417 38.487 -0.077 0.000 1.016 144 N HN 1.034 nan 8.380 nan 0.000 0.552 145 G N -0.865 107.518 108.800 -0.695 0.000 2.705 145 G HA2 -0.101 3.895 3.960 0.062 0.000 0.686 145 G HA3 -0.101 3.895 3.960 0.062 0.000 0.686 145 G C -0.251 174.208 174.900 -0.736 0.000 1.285 145 G CA -0.341 43.873 45.100 -1.476 0.000 0.800 145 G HN 0.326 nan 8.290 nan 0.000 0.611 146 M N 1.822 121.085 119.600 -0.562 0.000 2.248 146 M HA 0.492 5.009 4.480 0.062 0.000 0.345 146 M C 0.558 176.700 176.300 -0.264 0.000 1.243 146 M CA -0.080 55.041 55.300 -0.299 0.000 1.090 146 M CB 0.123 32.605 32.600 -0.197 0.000 1.683 146 M HN 1.256 nan 8.290 nan 0.000 0.450 147 N N 2.759 121.337 118.700 -0.203 0.000 3.039 147 N HA 0.345 5.122 4.740 0.062 0.000 0.257 147 N C -0.373 175.062 175.510 -0.126 0.000 1.497 147 N CA -0.858 52.102 53.050 -0.149 0.000 0.861 147 N CB 0.315 38.728 38.487 -0.123 0.000 1.479 147 N HN 0.577 nan 8.380 nan 0.000 0.547 148 L N -0.729 120.437 121.223 -0.094 0.000 2.056 148 L HA -0.059 4.318 4.340 0.062 0.000 0.207 148 L C 2.560 179.401 176.870 -0.048 0.000 1.078 148 L CA 1.392 56.187 54.840 -0.074 0.000 0.749 148 L CB -0.385 41.638 42.059 -0.059 0.000 0.901 148 L HN 0.726 nan 8.230 nan 0.000 0.433 149 Q N -0.290 119.485 119.800 -0.042 0.000 2.084 149 Q HA -0.201 4.176 4.340 0.062 0.000 0.202 149 Q C 2.007 178.005 176.000 -0.004 0.000 0.978 149 Q CA 2.172 57.963 55.803 -0.020 0.000 0.844 149 Q CB 0.020 28.744 28.738 -0.023 0.000 0.898 149 Q HN 0.422 nan 8.270 nan 0.000 0.426 150 T N 1.502 116.043 114.554 -0.021 0.000 2.777 150 T HA -0.143 4.244 4.350 0.062 0.000 0.266 150 T C 1.696 176.450 174.700 0.091 0.000 1.040 150 T CA 1.110 63.226 62.100 0.027 0.000 1.141 150 T CB -0.252 68.609 68.868 -0.013 0.000 0.868 150 T HN 0.248 nan 8.240 nan 0.000 0.444 151 L N 1.279 122.488 121.223 -0.022 0.000 2.017 151 L HA -0.055 4.322 4.340 0.062 0.000 0.208 151 L C 2.486 179.417 176.870 0.103 0.000 1.073 151 L CA 1.772 56.615 54.840 0.005 0.000 0.745 151 L CB -0.996 41.013 42.059 -0.083 0.000 0.894 151 L HN 0.087 nan 8.230 nan 0.000 0.432 152 S N -0.675 115.057 115.700 0.053 0.000 2.353 152 S HA -0.260 4.247 4.470 0.062 0.000 0.222 152 S C 1.856 176.504 174.600 0.080 0.000 1.035 152 S CA 1.674 59.908 58.200 0.057 0.000 1.025 152 S CB -0.353 62.864 63.200 0.029 0.000 0.902 152 S HN 0.579 nan 8.310 nan 0.000 0.440 153 Q N 0.223 120.070 119.800 0.079 0.000 2.096 153 Q HA -0.092 4.285 4.340 0.062 0.000 0.204 153 Q C 2.499 178.567 176.000 0.113 0.000 0.982 153 Q CA 1.370 57.221 55.803 0.081 0.000 0.850 153 Q CB -0.567 28.210 28.738 0.064 0.000 0.901 153 Q HN 0.637 nan 8.270 nan 0.000 0.422 154 G N 0.842 109.751 108.800 0.181 0.000 2.421 154 G HA2 -0.230 3.766 3.960 0.062 0.000 0.216 154 G HA3 -0.230 3.766 3.960 0.062 0.000 0.216 154 G C 1.386 176.392 174.900 0.176 0.000 1.171 154 G CA 0.574 45.791 45.100 0.195 0.000 0.775 154 G HN 0.182 nan 8.290 nan 0.000 0.543 155 L N 0.028 121.364 121.223 0.188 0.000 2.083 155 L HA -0.056 4.321 4.340 0.062 0.000 0.209 155 L C 2.794 179.767 176.870 0.173 0.000 1.083 155 L CA 1.435 56.372 54.840 0.162 0.000 0.752 155 L CB -0.284 41.846 42.059 0.118 0.000 0.899 155 L HN 0.247 nan 8.230 nan 0.000 0.433 156 E N -0.018 120.258 120.200 0.127 0.000 2.072 156 E HA -0.158 4.229 4.350 0.062 0.000 0.191 156 E C 2.033 178.690 176.600 0.096 0.000 0.985 156 E CA 1.724 58.183 56.400 0.099 0.000 0.801 156 E CB -0.126 29.615 29.700 0.068 0.000 0.750 156 E HN 0.240 nan 8.360 nan 0.000 0.452 157 T N 0.301 114.912 114.554 0.095 0.000 2.684 157 T HA -0.167 4.220 4.350 0.062 0.000 0.267 157 T C 1.501 176.247 174.700 0.077 0.000 1.036 157 T CA 1.434 63.574 62.100 0.067 0.000 1.148 157 T CB -0.582 68.318 68.868 0.052 0.000 0.863 157 T HN 0.271 nan 8.240 nan 0.000 0.436 158 F N 1.942 121.889 119.950 -0.004 0.000 2.102 158 F HA -0.047 4.516 4.527 0.061 0.000 0.298 158 F C 2.467 178.271 175.800 0.007 0.000 1.105 158 F CA 1.209 59.207 58.000 -0.003 0.000 1.239 158 F CB -0.565 38.438 39.000 0.005 0.000 0.991 158 F HN 0.142 nan 8.300 nan 0.000 0.474 159 A N 0.242 123.194 122.820 0.220 0.000 1.908 159 A HA -0.232 4.125 4.320 0.062 0.000 0.218 159 A C 2.201 179.778 177.584 -0.011 0.000 1.181 159 A CA 1.986 54.093 52.037 0.116 0.000 0.627 159 A CB -0.720 18.362 19.000 0.137 0.000 0.818 159 A HN 0.480 nan 8.150 nan 0.000 0.445 160 K N -0.417 119.978 120.400 -0.009 0.000 2.211 160 K HA 0.030 4.387 4.320 0.062 0.000 0.203 160 K C 1.900 178.452 176.600 -0.080 0.000 1.050 160 K CA 0.895 57.163 56.287 -0.033 0.000 0.945 160 K CB -0.223 32.269 32.500 -0.014 0.000 0.732 160 K HN 0.438 nan 8.250 nan 0.000 0.451 161 A N 1.230 123.966 122.820 -0.140 0.000 2.235 161 A HA -0.040 4.317 4.320 0.062 0.000 0.208 161 A C 0.748 178.203 177.584 -0.215 0.000 1.172 161 A CA 0.389 52.319 52.037 -0.177 0.000 0.786 161 A CB -0.090 18.782 19.000 -0.214 0.000 0.804 161 A HN 0.264 nan 8.150 nan 0.000 0.479 162 Q N 0.000 119.666 119.800 -0.224 0.000 2.315 162 Q HA 0.000 4.377 4.340 0.062 0.000 0.214 162 Q CA 0.000 55.688 55.803 -0.191 0.000 1.022 162 Q CB 0.000 28.634 28.738 -0.173 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481