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 1jq6_1_A DATA FIRST_RESID 11 DATA SEQUENCE VAPVYVGGFL ARYDXXXXXX XXXLPRDVVE HWXXXXXXXX XXXXVALPLN DATA SEQUENCE INHDDTAVVG HVAAMQSVRD GLFCLGXVTS PRFLEIVRRA SEKSELVSRG DATA SEQUENCE PVSPLQPDKV VEFLSGSYAG LSLSXXXXXX XXXXXXXXXX XXXXFKHVAL DATA SEQUENCE XSVXXXXXXL AVYGRDPEWV TQRFPDLTAA DRDGLRAQWQ RXGSTAVDAS DATA SEQUENCE GDPFRSDSYG LLGNYVDALY 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.084 176.094 -0.017 0.000 1.182 11 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 11 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 12 A N 4.271 127.080 122.820 -0.019 0.000 2.450 12 A HA 0.707 5.026 4.320 -0.001 0.000 0.255 12 A C -1.795 175.765 177.584 -0.039 0.000 1.096 12 A CA -0.721 51.309 52.037 -0.012 0.000 0.778 12 A CB -0.110 18.888 19.000 -0.004 0.000 1.031 12 A HN 0.611 nan 8.150 nan 0.000 0.494 13 P HA 0.409 nan 4.420 nan 0.000 0.276 13 P C -0.839 176.334 177.300 -0.211 0.000 1.261 13 P CA -0.306 62.681 63.100 -0.188 0.000 0.800 13 P CB 1.026 32.520 31.700 -0.344 0.000 1.066 14 V N 1.170 120.937 119.914 -0.244 0.000 2.540 14 V HA 0.286 4.405 4.120 -0.001 0.000 0.302 14 V C -0.511 175.436 176.094 -0.244 0.000 1.035 14 V CA -0.486 61.756 62.300 -0.096 0.000 0.873 14 V CB 1.033 32.898 31.823 0.071 0.000 0.992 14 V HN 0.402 nan 8.190 nan 0.000 0.428 15 Y N 3.017 123.352 120.300 0.060 0.000 2.352 15 Y HA 0.714 5.263 4.550 -0.001 0.000 0.326 15 Y C 0.176 176.082 175.900 0.010 0.000 1.166 15 Y CA -0.667 57.433 58.100 0.001 0.000 1.182 15 Y CB 1.907 40.322 38.460 -0.074 0.000 1.216 15 Y HN 0.406 nan 8.280 nan 0.000 0.474 16 V N 1.688 121.614 119.914 0.020 0.000 2.760 16 V HA 0.956 5.075 4.120 -0.001 0.000 0.309 16 V C -0.596 175.389 176.094 -0.181 0.000 1.077 16 V CA -0.251 61.912 62.300 -0.229 0.000 0.910 16 V CB 1.770 33.279 31.823 -0.523 0.000 1.008 16 V HN 0.896 nan 8.190 nan 0.000 0.424 17 G N 2.761 111.458 108.800 -0.172 0.000 2.672 17 G HA2 0.913 4.872 3.960 -0.001 0.000 0.292 17 G HA3 0.913 4.872 3.960 -0.001 0.000 0.292 17 G C -0.406 174.245 174.900 -0.416 0.000 1.375 17 G CA -0.288 44.635 45.100 -0.295 0.000 0.890 17 G HN 1.689 nan 8.290 nan 0.000 0.476 18 G N -1.275 106.790 108.800 -1.224 0.000 2.328 18 G HA2 0.464 4.423 3.960 -0.001 0.000 0.299 18 G HA3 0.464 4.423 3.960 -0.001 0.000 0.299 18 G C -1.486 172.744 174.900 -1.117 0.000 1.435 18 G CA -0.990 43.604 45.100 -0.843 0.000 0.865 18 G HN 0.548 nan 8.290 nan 0.000 0.601 19 F N 0.216 119.909 119.950 -0.429 0.000 2.412 19 F HA 0.469 4.995 4.527 -0.002 0.000 0.348 19 F C 1.695 177.357 175.800 -0.230 0.000 1.102 19 F CA -0.476 57.348 58.000 -0.293 0.000 1.196 19 F CB 1.441 40.376 39.000 -0.109 0.000 1.144 19 F HN 0.238 nan 8.300 nan 0.000 0.541 20 L N 2.525 123.708 121.223 -0.067 0.000 2.529 20 L HA 0.413 4.752 4.340 -0.001 0.000 0.223 20 L C 0.414 177.292 176.870 0.012 0.000 1.113 20 L CA 0.109 54.913 54.840 -0.061 0.000 0.861 20 L CB -0.149 41.834 42.059 -0.126 0.000 1.012 20 L HN 0.706 nan 8.230 nan 0.000 0.461 21 A N -0.146 122.697 122.820 0.038 0.000 2.573 21 A HA 0.626 4.945 4.320 -0.001 0.000 0.299 21 A C -1.163 176.365 177.584 -0.094 0.000 1.060 21 A CA -0.868 51.174 52.037 0.008 0.000 0.736 21 A CB 1.148 20.174 19.000 0.044 0.000 1.280 21 A HN -0.088 nan 8.150 nan 0.000 0.401 22 R N 0.814 121.238 120.500 -0.128 0.000 2.643 22 R HA 0.510 4.849 4.340 -0.001 0.000 0.272 22 R C -0.479 175.732 176.300 -0.149 0.000 0.995 22 R CA -0.494 55.452 56.100 -0.257 0.000 1.032 22 R CB 0.018 30.194 30.300 -0.206 0.000 1.126 22 R HN 0.764 nan 8.270 nan 0.000 0.505 23 Y N -0.623 119.672 120.300 -0.009 0.000 2.462 23 Y HA 0.208 4.757 4.550 -0.001 0.000 0.261 23 Y C 0.151 176.046 175.900 -0.009 0.000 1.146 23 Y CA -0.063 58.042 58.100 0.008 0.000 1.283 23 Y CB 0.468 38.937 38.460 0.015 0.000 1.090 23 Y HN 0.367 nan 8.280 nan 0.000 0.526 35 P HA 0.311 nan 4.420 nan 0.000 0.271 35 P C 0.514 177.731 177.300 -0.138 0.000 1.216 35 P CA -0.518 62.581 63.100 -0.003 0.000 0.776 35 P CB 0.948 32.644 31.700 -0.008 0.000 0.881 36 R N 3.119 123.295 120.500 -0.541 0.000 2.113 36 R HA -0.222 4.117 4.340 -0.001 0.000 0.244 36 R C 1.465 177.662 176.300 -0.171 0.000 1.142 36 R CA 2.382 58.047 56.100 -0.725 0.000 0.953 36 R CB -0.470 29.355 30.300 -0.793 0.000 0.860 36 R HN 0.616 nan 8.270 nan 0.000 0.438 37 D N -0.458 119.880 120.400 -0.103 0.000 2.144 37 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 37 D C 1.914 178.245 176.300 0.052 0.000 0.978 37 D CA 1.101 55.100 54.000 -0.001 0.000 0.833 37 D CB -0.448 40.341 40.800 -0.019 0.000 0.961 37 D HN 0.213 nan 8.370 nan 0.000 0.470 38 V N 1.449 121.386 119.914 0.039 0.000 2.223 38 V HA -0.233 3.886 4.120 -0.001 0.000 0.244 38 V C 2.964 179.127 176.094 0.114 0.000 1.045 38 V CA 1.537 63.876 62.300 0.066 0.000 1.000 38 V CB -0.635 31.225 31.823 0.061 0.000 0.635 38 V HN 0.093 nan 8.190 nan 0.000 0.445 39 V N -0.698 119.318 119.914 0.171 0.000 2.828 39 V HA -0.150 3.969 4.120 -0.001 0.000 0.260 39 V C 0.606 176.869 176.094 0.281 0.000 1.101 39 V CA 0.904 63.363 62.300 0.264 0.000 1.123 39 V CB -1.505 30.559 31.823 0.402 0.000 0.704 39 V HN 0.860 nan 8.190 nan 0.000 0.493 40 E N -0.858 119.493 120.200 0.253 0.000 7.524 40 E HA -0.220 4.129 4.350 -0.001 0.000 0.404 40 E C -0.251 176.638 176.600 0.481 0.000 0.526 40 E CA 0.208 56.820 56.400 0.354 0.000 0.977 40 E CB -0.633 29.362 29.700 0.493 0.000 0.947 40 E HN 0.673 nan 8.360 nan 0.000 0.263 41 H N 2.779 121.983 119.070 0.224 0.000 2.652 41 H HA 0.482 5.037 4.556 -0.002 0.000 0.298 41 H C -1.020 174.398 175.328 0.150 0.000 1.076 41 H CA 0.129 56.289 56.048 0.188 0.000 1.360 41 H CB 0.451 30.234 29.762 0.035 0.000 1.421 41 H HN 0.334 nan 8.280 nan 0.000 0.464 56 A N 2.700 125.544 122.820 0.041 0.000 2.491 56 A HA 0.566 4.885 4.320 -0.001 0.000 0.261 56 A C 0.070 177.716 177.584 0.103 0.000 1.101 56 A CA 0.013 52.085 52.037 0.059 0.000 0.772 56 A CB -0.336 18.688 19.000 0.041 0.000 1.043 56 A HN 0.656 nan 8.150 nan 0.000 0.501 57 L N 5.053 126.331 121.223 0.093 0.000 2.490 57 L HA 0.218 4.557 4.340 -0.001 0.000 0.274 57 L C -1.706 175.232 176.870 0.113 0.000 1.201 57 L CA -1.378 53.525 54.840 0.106 0.000 0.869 57 L CB 0.097 42.197 42.059 0.070 0.000 1.123 57 L HN 0.524 nan 8.230 nan 0.000 0.484 58 P HA 0.208 nan 4.420 nan 0.000 0.276 58 P C -0.909 176.334 177.300 -0.095 0.000 1.252 58 P CA -0.451 62.631 63.100 -0.031 0.000 0.802 58 P CB 1.403 33.072 31.700 -0.052 0.000 1.035 59 L N 2.447 123.534 121.223 -0.227 0.000 2.296 59 L HA 0.373 4.712 4.340 -0.001 0.000 0.286 59 L C 0.435 177.132 176.870 -0.288 0.000 1.023 59 L CA -0.404 54.306 54.840 -0.217 0.000 0.812 59 L CB 1.132 43.059 42.059 -0.221 0.000 1.223 59 L HN 0.565 nan 8.230 nan 0.000 0.421 60 N N 3.745 122.265 118.700 -0.301 0.000 2.761 60 N HA 0.506 5.245 4.740 -0.001 0.000 0.283 60 N C -1.246 174.050 175.510 -0.356 0.000 1.377 60 N CA -0.809 52.038 53.050 -0.337 0.000 0.791 60 N CB 1.194 39.464 38.487 -0.362 0.000 1.540 60 N HN 0.143 nan 8.380 nan 0.000 0.539 61 I N 1.150 121.524 120.570 -0.327 0.000 2.315 61 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 61 I C 0.042 176.055 176.117 -0.173 0.000 1.006 61 I CA -0.265 60.845 61.300 -0.317 0.000 1.265 61 I CB -0.108 37.728 38.000 -0.274 0.000 1.387 61 I HN 0.593 nan 8.210 nan 0.000 0.475 62 N N 7.295 125.897 118.700 -0.162 0.000 2.707 62 N HA -0.248 4.491 4.740 -0.001 0.000 0.253 62 N C 0.311 175.824 175.510 0.005 0.000 0.998 62 N CA 0.759 53.767 53.050 -0.071 0.000 0.751 62 N CB -1.015 37.497 38.487 0.042 0.000 0.920 62 N HN 0.702 nan 8.380 nan 0.000 0.539 63 H N -2.980 116.090 119.070 -0.000 0.000 2.861 63 H HA -0.187 4.368 4.556 -0.002 0.000 0.289 63 H C -0.058 175.231 175.328 -0.065 0.000 1.176 63 H CA 1.339 57.401 56.048 0.023 0.000 1.146 63 H CB -1.138 28.712 29.762 0.147 0.000 1.330 63 H HN 0.471 nan 8.280 nan 0.000 0.379 64 D N 1.706 122.078 120.400 -0.047 0.000 2.412 64 D HA 0.048 4.687 4.640 -0.001 0.000 0.224 64 D C 1.288 177.511 176.300 -0.127 0.000 1.093 64 D CA -0.205 53.763 54.000 -0.053 0.000 0.850 64 D CB 0.521 41.302 40.800 -0.031 0.000 1.046 64 D HN 0.352 nan 8.370 nan 0.000 0.507 65 D N 1.686 122.018 120.400 -0.113 0.000 2.311 65 D HA -0.209 4.431 4.640 -0.001 0.000 0.212 65 D C 1.096 177.315 176.300 -0.135 0.000 0.972 65 D CA 1.052 54.972 54.000 -0.132 0.000 0.887 65 D CB -0.200 40.553 40.800 -0.077 0.000 0.915 65 D HN 0.437 nan 8.370 nan 0.000 0.497 66 T N -3.004 111.465 114.554 -0.140 0.000 3.129 66 T HA 0.403 4.752 4.350 -0.001 0.000 0.251 66 T C 1.169 175.673 174.700 -0.328 0.000 1.117 66 T CA 0.158 62.140 62.100 -0.197 0.000 1.034 66 T CB 0.200 68.967 68.868 -0.169 0.000 0.968 66 T HN 0.234 nan 8.240 nan 0.000 0.526 67 A N 1.292 123.972 122.820 -0.233 0.000 3.201 67 A HA 0.659 4.978 4.320 -0.001 0.000 0.312 67 A C -0.031 177.513 177.584 -0.068 0.000 1.011 67 A CA -0.560 51.381 52.037 -0.160 0.000 0.987 67 A CB 0.123 19.104 19.000 -0.032 0.000 1.060 67 A HN 0.337 nan 8.150 nan 0.000 0.505 68 V N 1.427 121.302 119.914 -0.065 0.000 2.432 68 V HA 0.184 4.303 4.120 -0.001 0.000 0.271 68 V C 1.299 177.364 176.094 -0.049 0.000 1.046 68 V CA 0.525 62.752 62.300 -0.121 0.000 0.945 68 V CB 1.229 32.973 31.823 -0.132 0.000 0.992 68 V HN 0.710 nan 8.190 nan 0.000 0.471 69 V N 1.807 121.571 119.914 -0.249 0.000 3.556 69 V HA 0.817 4.936 4.120 -0.001 0.000 0.287 69 V C 0.633 176.565 176.094 -0.269 0.000 1.422 69 V CA 0.882 62.992 62.300 -0.318 0.000 1.038 69 V CB 0.040 31.407 31.823 -0.759 0.000 0.850 69 V HN 0.992 nan 8.190 nan 0.000 0.437 70 G N -0.484 108.094 108.800 -0.368 0.000 2.393 70 G HA2 0.574 4.533 3.960 -0.001 0.000 0.264 70 G HA3 0.574 4.533 3.960 -0.001 0.000 0.264 70 G C -1.808 172.632 174.900 -0.767 0.000 1.221 70 G CA -0.379 44.476 45.100 -0.409 0.000 0.912 70 G HN 0.521 nan 8.290 nan 0.000 0.483 71 H N -2.026 117.008 119.070 -0.060 0.000 3.008 71 H HA 0.603 5.158 4.556 -0.002 0.000 0.354 71 H C -0.619 174.688 175.328 -0.036 0.000 1.252 71 H CA -0.729 55.296 56.048 -0.038 0.000 1.117 71 H CB 1.869 31.623 29.762 -0.013 0.000 1.857 71 H HN 0.380 nan 8.280 nan 0.000 0.547 72 V N 1.304 121.275 119.914 0.095 0.000 2.555 72 V HA 0.297 4.416 4.120 -0.001 0.000 0.286 72 V C 0.882 177.025 176.094 0.081 0.000 1.044 72 V CA 0.744 63.063 62.300 0.032 0.000 1.026 72 V CB 0.874 32.684 31.823 -0.021 0.000 0.981 72 V HN 1.062 nan 8.190 nan 0.000 0.480 73 A N 3.867 126.746 122.820 0.098 0.000 2.085 73 A HA 0.786 5.105 4.320 -0.001 0.000 0.208 73 A C 0.874 178.573 177.584 0.191 0.000 1.191 73 A CA 0.788 52.927 52.037 0.171 0.000 0.799 73 A CB 0.244 19.388 19.000 0.240 0.000 0.877 73 A HN 1.268 nan 8.150 nan 0.000 0.473 74 A N -1.128 121.785 122.820 0.154 0.000 2.605 74 A HA 0.734 5.053 4.320 -0.001 0.000 0.294 74 A C -1.201 176.410 177.584 0.045 0.000 1.062 74 A CA -0.345 51.772 52.037 0.133 0.000 0.682 74 A CB 0.732 19.895 19.000 0.273 0.000 1.278 74 A HN 0.170 nan 8.150 nan 0.000 0.410 75 M N 1.194 120.799 119.600 0.008 0.000 2.271 75 M HA 0.489 4.968 4.480 -0.001 0.000 0.285 75 M C -0.987 175.325 176.300 0.020 0.000 1.059 75 M CA -0.301 54.974 55.300 -0.041 0.000 0.940 75 M CB 2.480 34.990 32.600 -0.149 0.000 1.636 75 M HN 0.792 nan 8.290 nan 0.000 0.460 76 Q N 1.360 121.199 119.800 0.065 0.000 2.323 76 Q HA 0.495 4.834 4.340 -0.001 0.000 0.271 76 Q C -1.223 174.869 176.000 0.154 0.000 1.048 76 Q CA -0.270 55.592 55.803 0.097 0.000 0.792 76 Q CB 2.508 31.291 28.738 0.075 0.000 1.280 76 Q HN 0.638 nan 8.270 nan 0.000 0.441 77 S N 3.172 119.008 115.700 0.227 0.000 2.465 77 S HA 0.630 5.099 4.470 -0.001 0.000 0.279 77 S C -0.220 174.606 174.600 0.377 0.000 1.201 77 S CA -0.236 58.181 58.200 0.362 0.000 1.053 77 S CB -0.253 63.238 63.200 0.485 0.000 0.953 77 S HN 0.542 nan 8.310 nan 0.000 0.488 78 V N 3.876 124.004 119.914 0.356 0.000 3.182 78 V HA 0.640 4.759 4.120 -0.001 0.000 0.311 78 V C 1.511 177.802 176.094 0.328 0.000 1.221 78 V CA -0.973 61.508 62.300 0.301 0.000 1.060 78 V CB 0.905 32.853 31.823 0.209 0.000 1.164 78 V HN 0.844 nan 8.190 nan 0.000 0.466 79 R N -0.427 120.208 120.500 0.224 0.000 2.094 79 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 79 R C 1.508 177.928 176.300 0.200 0.000 1.137 79 R CA 2.732 58.936 56.100 0.174 0.000 0.943 79 R CB -0.347 30.018 30.300 0.107 0.000 0.850 79 R HN 0.928 nan 8.270 nan 0.000 0.433 80 D N -1.151 119.329 120.400 0.132 0.000 2.347 80 D HA 0.173 4.812 4.640 -0.001 0.000 0.213 80 D C 0.601 176.745 176.300 -0.259 0.000 0.985 80 D CA 1.133 55.096 54.000 -0.060 0.000 0.879 80 D CB 0.962 41.615 40.800 -0.245 0.000 0.919 80 D HN 0.519 nan 8.370 nan 0.000 0.526 81 G N -0.387 108.285 108.800 -0.213 0.000 2.350 81 G HA2 0.131 4.090 3.960 -0.001 0.000 0.276 81 G HA3 0.131 4.090 3.960 -0.001 0.000 0.276 81 G C -1.949 172.808 174.900 -0.239 0.000 1.313 81 G CA -0.934 43.633 45.100 -0.888 0.000 0.903 81 G HN 0.096 nan 8.290 nan 0.000 0.490 82 L N 1.113 122.242 121.223 -0.157 0.000 2.268 82 L HA 0.791 5.130 4.340 -0.001 0.000 0.289 82 L C -0.683 176.189 176.870 0.004 0.000 1.064 82 L CA -0.856 54.011 54.840 0.047 0.000 0.824 82 L CB 0.167 42.257 42.059 0.051 0.000 1.202 82 L HN 0.505 nan 8.230 nan 0.000 0.433 83 F N 5.782 125.576 119.950 -0.259 0.000 2.404 83 F HA 0.539 5.065 4.527 -0.001 0.000 0.339 83 F C -0.106 175.469 175.800 -0.376 0.000 1.105 83 F CA -0.294 57.349 58.000 -0.594 0.000 1.087 83 F CB 1.042 39.529 39.000 -0.854 0.000 1.143 83 F HN 0.657 nan 8.300 nan 0.000 0.491 84 C N 7.813 126.521 119.300 -0.987 0.000 2.561 84 C HA 0.845 5.304 4.460 -0.001 0.000 0.319 84 C C -1.409 173.206 174.990 -0.625 0.000 1.198 84 C CA -0.871 57.801 59.018 -0.577 0.000 1.665 84 C CB 0.726 28.191 27.740 -0.458 0.000 2.258 84 C HN 0.959 nan 8.230 nan 0.000 0.493 85 L N 4.675 125.776 121.223 -0.203 0.000 2.439 85 L HA 0.801 5.140 4.340 -0.001 0.000 0.270 85 L C 0.045 176.897 176.870 -0.030 0.000 0.972 85 L CA 0.295 55.089 54.840 -0.077 0.000 0.836 85 L CB 1.711 43.856 42.059 0.144 0.000 1.255 85 L HN 0.969 nan 8.230 nan 0.000 0.404 89 T N -1.069 113.442 114.554 -0.072 0.000 2.969 89 T HA 0.134 4.483 4.350 -0.001 0.000 0.250 89 T C 1.067 175.759 174.700 -0.013 0.000 1.021 89 T CA 0.663 62.738 62.100 -0.041 0.000 1.003 89 T CB 0.530 69.400 68.868 0.003 0.000 1.040 89 T HN 0.697 nan 8.240 nan 0.000 0.492 90 S N 3.525 119.217 115.700 -0.012 0.000 2.670 90 S HA 0.120 4.590 4.470 -0.001 0.000 0.308 90 S C -1.508 173.084 174.600 -0.012 0.000 1.232 90 S CA -1.015 57.185 58.200 -0.000 0.000 1.126 90 S CB 0.616 63.796 63.200 -0.033 0.000 0.897 90 S HN 0.141 nan 8.310 nan 0.000 0.508 91 P HA -0.022 nan 4.420 nan 0.000 0.218 91 P C 1.274 178.542 177.300 -0.053 0.000 1.149 91 P CA 0.952 64.035 63.100 -0.027 0.000 0.817 91 P CB 0.166 31.862 31.700 -0.006 0.000 0.785 92 R N -1.778 118.704 120.500 -0.029 0.000 2.062 92 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 92 R C 2.204 178.376 176.300 -0.213 0.000 1.128 92 R CA 1.184 57.264 56.100 -0.034 0.000 0.960 92 R CB -1.035 29.355 30.300 0.150 0.000 0.855 92 R HN 0.160 nan 8.270 nan 0.000 0.432 93 F N 1.111 120.672 119.950 -0.649 0.000 2.102 93 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 93 F C 1.728 177.300 175.800 -0.379 0.000 1.105 93 F CA 1.227 58.723 58.000 -0.841 0.000 1.239 93 F CB -0.193 38.194 39.000 -1.021 0.000 0.991 93 F HN -0.096 nan 8.300 nan 0.000 0.474 94 L N 0.716 121.743 121.223 -0.327 0.000 2.083 94 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 94 L C 2.405 179.087 176.870 -0.313 0.000 1.083 94 L CA 1.939 56.581 54.840 -0.329 0.000 0.752 94 L CB -1.598 40.376 42.059 -0.141 0.000 0.899 94 L HN 0.282 nan 8.230 nan 0.000 0.433 95 E N -0.048 120.008 120.200 -0.240 0.000 2.106 95 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 95 E C 2.224 178.681 176.600 -0.238 0.000 0.984 95 E CA 1.177 57.460 56.400 -0.194 0.000 0.806 95 E CB -0.230 29.395 29.700 -0.126 0.000 0.750 95 E HN 0.486 nan 8.360 nan 0.000 0.458 96 I N -0.374 120.027 120.570 -0.282 0.000 2.226 96 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 96 I C 2.219 178.123 176.117 -0.356 0.000 1.100 96 I CA 0.716 61.852 61.300 -0.273 0.000 1.374 96 I CB -0.185 37.682 38.000 -0.220 0.000 1.057 96 I HN 0.038 nan 8.210 nan 0.000 0.413 97 V N 0.764 120.383 119.914 -0.491 0.000 2.343 97 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 97 V C 2.657 178.488 176.094 -0.438 0.000 1.051 97 V CA 1.824 63.851 62.300 -0.456 0.000 1.036 97 V CB -0.736 30.781 31.823 -0.511 0.000 0.654 97 V HN 0.405 nan 8.190 nan 0.000 0.451 98 R N -0.044 120.252 120.500 -0.341 0.000 2.091 98 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 98 R C 2.523 178.640 176.300 -0.306 0.000 1.136 98 R CA 1.782 57.714 56.100 -0.279 0.000 0.959 98 R CB -0.165 30.012 30.300 -0.205 0.000 0.856 98 R HN 0.466 nan 8.270 nan 0.000 0.437 99 R N -0.551 119.772 120.500 -0.294 0.000 2.090 99 R HA -0.019 4.320 4.340 -0.001 0.000 0.228 99 R C 2.226 178.321 176.300 -0.342 0.000 1.110 99 R CA 1.131 57.071 56.100 -0.266 0.000 0.973 99 R CB -0.182 29.991 30.300 -0.211 0.000 0.869 99 R HN 0.213 nan 8.270 nan 0.000 0.440 100 A N 1.111 123.647 122.820 -0.473 0.000 2.014 100 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 100 A C 2.205 179.236 177.584 -0.922 0.000 1.163 100 A CA 1.524 53.193 52.037 -0.613 0.000 0.652 100 A CB -0.324 18.293 19.000 -0.639 0.000 0.808 100 A HN 0.399 nan 8.150 nan 0.000 0.449 101 S N 0.198 115.289 115.700 -1.016 0.000 2.387 101 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 101 S C 1.336 175.714 174.600 -0.370 0.000 1.026 101 S CA 1.091 58.799 58.200 -0.819 0.000 0.972 101 S CB -0.441 62.458 63.200 -0.503 0.000 0.814 101 S HN 0.588 nan 8.310 nan 0.000 0.477 102 E N 1.482 121.500 120.200 -0.303 0.000 2.515 102 E HA 0.014 4.363 4.350 -0.001 0.000 0.201 102 E C 0.214 176.718 176.600 -0.160 0.000 1.071 102 E CA 0.608 56.895 56.400 -0.188 0.000 0.880 102 E CB -0.091 29.511 29.700 -0.164 0.000 0.828 102 E HN 0.683 nan 8.360 nan 0.000 0.540 103 K N 0.860 121.141 120.400 -0.197 0.000 3.123 103 K HA 0.150 4.469 4.320 -0.001 0.000 0.209 103 K C -0.422 176.115 176.600 -0.104 0.000 1.132 103 K CA -0.156 56.047 56.287 -0.139 0.000 0.992 103 K CB 1.041 33.454 32.500 -0.144 0.000 0.773 103 K HN -0.046 nan 8.250 nan 0.000 0.458 104 S N -0.848 114.810 115.700 -0.071 0.000 2.556 104 S HA 0.279 4.748 4.470 -0.001 0.000 0.271 104 S C 0.166 174.777 174.600 0.018 0.000 1.135 104 S CA -0.865 57.338 58.200 0.006 0.000 0.858 104 S CB 1.657 64.931 63.200 0.124 0.000 1.114 104 S HN 0.076 nan 8.310 nan 0.000 0.468 105 E N 1.388 121.602 120.200 0.022 0.000 2.502 105 E HA 0.156 4.505 4.350 -0.001 0.000 0.194 105 E C 1.190 177.804 176.600 0.023 0.000 1.062 105 E CA 0.068 56.476 56.400 0.014 0.000 0.867 105 E CB -0.237 29.466 29.700 0.006 0.000 0.888 105 E HN 0.656 nan 8.360 nan 0.000 0.510 106 L N 0.261 121.512 121.223 0.047 0.000 2.270 106 L HA 0.043 4.382 4.340 -0.001 0.000 0.210 106 L C 0.563 177.462 176.870 0.049 0.000 1.104 106 L CA 0.321 55.185 54.840 0.041 0.000 0.804 106 L CB 0.521 42.606 42.059 0.043 0.000 0.937 106 L HN -0.125 nan 8.230 nan 0.000 0.450 107 V N 0.156 120.105 119.914 0.059 0.000 2.481 107 V HA 0.109 4.228 4.120 -0.001 0.000 0.286 107 V C 0.334 176.436 176.094 0.013 0.000 1.042 107 V CA -0.652 61.671 62.300 0.038 0.000 0.928 107 V CB 1.636 33.476 31.823 0.028 0.000 0.986 107 V HN 0.304 nan 8.190 nan 0.000 0.462 108 S N 5.685 121.390 115.700 0.010 0.000 2.498 108 S HA 0.312 4.781 4.470 -0.001 0.000 0.314 108 S C 0.183 174.779 174.600 -0.007 0.000 1.141 108 S CA -0.515 57.687 58.200 0.003 0.000 1.087 108 S CB -0.011 63.192 63.200 0.006 0.000 1.178 108 S HN 0.729 nan 8.310 nan 0.000 0.533 109 R N 2.717 123.210 120.500 -0.011 0.000 3.160 109 R HA 0.458 4.797 4.340 -0.001 0.000 0.266 109 R C 0.888 177.177 176.300 -0.018 0.000 1.167 109 R CA 1.118 57.207 56.100 -0.019 0.000 1.124 109 R CB -0.512 29.775 30.300 -0.021 0.000 1.034 109 R HN 1.181 nan 8.270 nan 0.000 0.536 110 G N 0.239 109.026 108.800 -0.021 0.000 2.787 110 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.685 110 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.685 110 G C -2.397 172.490 174.900 -0.021 0.000 1.437 110 G CA -0.478 44.611 45.100 -0.019 0.000 0.872 110 G HN 0.615 nan 8.290 nan 0.000 0.566 111 P HA 0.383 nan 4.420 nan 0.000 0.267 111 P C 0.416 177.703 177.300 -0.021 0.000 1.200 111 P CA 0.482 63.568 63.100 -0.022 0.000 0.772 111 P CB 0.988 32.676 31.700 -0.020 0.000 0.855 112 V N -0.150 119.749 119.914 -0.024 0.000 2.435 112 V HA 0.543 4.662 4.120 -0.001 0.000 0.290 112 V C 0.344 176.424 176.094 -0.023 0.000 1.030 112 V CA -0.789 61.497 62.300 -0.023 0.000 0.881 112 V CB 0.950 32.756 31.823 -0.028 0.000 0.983 112 V HN 0.707 nan 8.190 nan 0.000 0.445 113 S N 3.505 119.194 115.700 -0.018 0.000 2.617 113 S HA 0.485 4.954 4.470 -0.001 0.000 0.269 113 S C -1.710 172.875 174.600 -0.024 0.000 1.292 113 S CA -1.049 57.140 58.200 -0.017 0.000 1.010 113 S CB 0.910 64.105 63.200 -0.009 0.000 0.944 113 S HN 0.696 nan 8.310 nan 0.000 0.536 114 P HA 0.055 nan 4.420 nan 0.000 0.234 114 P C 0.460 177.739 177.300 -0.035 0.000 1.162 114 P CA 0.821 63.900 63.100 -0.035 0.000 0.759 114 P CB -0.090 31.594 31.700 -0.026 0.000 0.813 115 L N -2.383 118.829 121.223 -0.019 0.000 2.640 115 L HA 0.195 4.534 4.340 -0.001 0.000 0.230 115 L C 0.931 177.801 176.870 0.001 0.000 1.123 115 L CA -0.017 54.821 54.840 -0.002 0.000 0.900 115 L CB 0.024 42.091 42.059 0.015 0.000 1.146 115 L HN -0.051 nan 8.230 nan 0.000 0.484 116 Q N 0.650 120.438 119.800 -0.020 0.000 2.342 116 Q HA 0.443 4.782 4.340 -0.001 0.000 0.267 116 Q C -2.534 173.429 176.000 -0.061 0.000 1.038 116 Q CA -1.919 53.875 55.803 -0.014 0.000 0.832 116 Q CB 1.926 30.662 28.738 -0.003 0.000 1.323 116 Q HN -0.187 nan 8.270 nan 0.000 0.448 117 P HA 0.013 nan 4.420 nan 0.000 0.265 117 P C -1.181 176.073 177.300 -0.076 0.000 1.193 117 P CA 0.052 63.075 63.100 -0.127 0.000 0.765 117 P CB 0.395 32.060 31.700 -0.058 0.000 0.823 118 D N 1.132 121.476 120.400 -0.093 0.000 2.352 118 D HA -0.004 4.635 4.640 -0.001 0.000 0.238 118 D C 1.158 177.435 176.300 -0.039 0.000 1.286 118 D CA -0.338 53.624 54.000 -0.064 0.000 0.923 118 D CB 0.710 41.468 40.800 -0.071 0.000 1.146 118 D HN 0.192 nan 8.370 nan 0.000 0.471 119 K N -0.336 120.040 120.400 -0.040 0.000 2.063 119 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 119 K C 1.848 178.441 176.600 -0.013 0.000 1.048 119 K CA 1.142 57.411 56.287 -0.029 0.000 0.928 119 K CB -0.222 32.243 32.500 -0.059 0.000 0.713 119 K HN 0.396 nan 8.250 nan 0.000 0.442 120 V N 0.392 120.281 119.914 -0.042 0.000 2.358 120 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 120 V C 2.232 178.321 176.094 -0.008 0.000 1.047 120 V CA 1.424 63.702 62.300 -0.037 0.000 1.035 120 V CB -0.137 31.638 31.823 -0.079 0.000 0.658 120 V HN 0.144 nan 8.190 nan 0.000 0.452 121 V N -0.107 119.799 119.914 -0.013 0.000 2.295 121 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 121 V C 2.431 178.528 176.094 0.005 0.000 1.049 121 V CA 2.182 64.487 62.300 0.009 0.000 1.024 121 V CB -0.611 31.221 31.823 0.015 0.000 0.648 121 V HN 0.613 nan 8.190 nan 0.000 0.447 122 E N -0.854 119.361 120.200 0.025 0.000 2.110 122 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 122 E C 2.032 178.640 176.600 0.014 0.000 0.988 122 E CA 1.488 57.909 56.400 0.034 0.000 0.804 122 E CB -0.205 29.519 29.700 0.041 0.000 0.745 122 E HN 0.614 nan 8.360 nan 0.000 0.458 123 F N 1.236 121.118 119.950 -0.114 0.000 2.146 123 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 123 F C 1.919 177.609 175.800 -0.183 0.000 1.096 123 F CA 1.141 59.057 58.000 -0.141 0.000 1.275 123 F CB -0.106 38.801 39.000 -0.155 0.000 1.008 123 F HN -0.084 nan 8.300 nan 0.000 0.480 124 L N -0.629 120.466 121.223 -0.213 0.000 2.083 124 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 124 L C 2.427 178.936 176.870 -0.602 0.000 1.083 124 L CA 1.483 56.047 54.840 -0.460 0.000 0.752 124 L CB -0.804 40.825 42.059 -0.716 0.000 0.899 124 L HN 0.054 nan 8.230 nan 0.000 0.433 125 S N -0.349 115.117 115.700 -0.391 0.000 2.442 125 S HA -0.096 4.373 4.470 -0.001 0.000 0.236 125 S C 1.843 176.410 174.600 -0.054 0.000 1.007 125 S CA 1.111 59.296 58.200 -0.025 0.000 0.965 125 S CB -0.253 63.018 63.200 0.118 0.000 0.773 125 S HN 0.632 nan 8.310 nan 0.000 0.504 126 G N 1.103 109.769 108.800 -0.222 0.000 2.608 126 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.210 126 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.210 126 G C 1.512 176.199 174.900 -0.355 0.000 1.139 126 G CA 0.616 45.566 45.100 -0.249 0.000 0.812 126 G HN 0.616 nan 8.290 nan 0.000 0.529 127 S N -0.487 114.845 115.700 -0.613 0.000 2.425 127 S HA 0.150 4.619 4.470 -0.001 0.000 0.225 127 S C 0.546 174.748 174.600 -0.663 0.000 1.024 127 S CA 0.114 57.872 58.200 -0.737 0.000 0.951 127 S CB -0.262 62.216 63.200 -1.203 0.000 0.796 127 S HN 0.314 nan 8.310 nan 0.000 0.498 128 Y N 1.026 121.335 120.300 0.016 0.000 2.584 128 Y HA 0.690 5.239 4.550 -0.002 0.000 0.358 128 Y C 1.093 177.114 175.900 0.202 0.000 1.028 128 Y CA -0.733 57.442 58.100 0.125 0.000 1.148 128 Y CB 0.431 38.998 38.460 0.178 0.000 1.126 128 Y HN 0.240 nan 8.280 nan 0.000 0.658 129 A N 0.830 123.774 122.820 0.207 0.000 2.216 129 A HA 0.310 4.629 4.320 -0.001 0.000 0.214 129 A C 1.282 178.979 177.584 0.188 0.000 1.160 129 A CA 1.132 53.291 52.037 0.204 0.000 0.725 129 A CB -0.317 18.747 19.000 0.106 0.000 0.784 129 A HN 0.662 nan 8.150 nan 0.000 0.472 130 G N -1.763 107.143 108.800 0.176 0.000 2.658 130 G HA2 0.546 4.505 3.960 -0.001 0.000 0.292 130 G HA3 0.546 4.505 3.960 -0.001 0.000 0.292 130 G C -1.564 173.378 174.900 0.071 0.000 1.320 130 G CA -0.496 44.670 45.100 0.110 0.000 0.933 130 G HN 0.035 nan 8.290 nan 0.000 0.476 131 L N 0.478 121.710 121.223 0.015 0.000 2.346 131 L HA 0.768 5.108 4.340 -0.001 0.000 0.276 131 L C 0.137 176.995 176.870 -0.020 0.000 1.006 131 L CA -0.795 54.020 54.840 -0.042 0.000 0.817 131 L CB 1.991 43.980 42.059 -0.118 0.000 1.272 131 L HN 0.486 nan 8.230 nan 0.000 0.421 132 S N 3.318 119.001 115.700 -0.029 0.000 2.733 132 S HA 0.620 5.089 4.470 -0.001 0.000 0.294 132 S C -0.996 173.646 174.600 0.070 0.000 1.149 132 S CA -0.496 57.730 58.200 0.044 0.000 1.034 132 S CB 0.727 63.999 63.200 0.119 0.000 1.015 132 S HN 0.473 nan 8.310 nan 0.000 0.486 133 L N 4.414 125.677 121.223 0.068 0.000 2.439 133 L HA 0.692 5.032 4.340 -0.001 0.000 0.261 133 L C 0.243 177.163 176.870 0.083 0.000 1.153 133 L CA 0.657 55.526 54.840 0.048 0.000 0.808 133 L CB 1.565 43.640 42.059 0.028 0.000 1.126 133 L HN 0.699 nan 8.230 nan 0.000 0.460 156 K N 0.776 121.250 120.400 0.123 0.000 2.273 156 K HA 0.240 4.559 4.320 -0.001 0.000 0.206 156 K C -0.134 176.538 176.600 0.119 0.000 1.072 156 K CA 0.681 57.005 56.287 0.062 0.000 0.953 156 K CB 0.669 33.150 32.500 -0.031 0.000 1.043 156 K HN 0.881 nan 8.250 nan 0.000 0.477 157 H N -2.769 116.359 119.070 0.098 0.000 2.917 157 H HA 0.311 4.866 4.556 -0.001 0.000 0.299 157 H C -1.689 173.644 175.328 0.010 0.000 1.418 157 H CA -1.044 55.028 56.048 0.040 0.000 1.138 157 H CB 0.925 30.701 29.762 0.023 0.000 1.830 157 H HN -0.158 nan 8.280 nan 0.000 0.514 158 V N 0.549 120.586 119.914 0.204 0.000 2.604 158 V HA 0.684 4.803 4.120 -0.001 0.000 0.305 158 V C 0.008 176.124 176.094 0.036 0.000 1.043 158 V CA -0.291 62.047 62.300 0.064 0.000 0.888 158 V CB 1.172 32.953 31.823 -0.070 0.000 0.995 158 V HN 0.982 nan 8.190 nan 0.000 0.429 159 A N 4.909 127.678 122.820 -0.086 0.000 2.342 159 A HA 0.864 5.183 4.320 -0.001 0.000 0.323 159 A C -0.530 176.928 177.584 -0.211 0.000 1.125 159 A CA -0.565 51.311 52.037 -0.270 0.000 0.785 159 A CB 0.868 19.447 19.000 -0.702 0.000 1.221 159 A HN 0.788 nan 8.150 nan 0.000 0.463 171 A N 1.226 124.139 122.820 0.154 0.000 2.274 171 A HA 0.663 4.982 4.320 -0.001 0.000 0.309 171 A C -0.812 176.825 177.584 0.089 0.000 1.226 171 A CA -0.244 51.831 52.037 0.063 0.000 0.853 171 A CB 1.113 20.088 19.000 -0.042 0.000 1.146 171 A HN 0.022 nan 8.150 nan 0.000 0.518 172 V N 3.234 123.203 119.914 0.092 0.000 2.459 172 V HA 0.392 4.512 4.120 -0.001 0.000 0.295 172 V C -0.976 175.156 176.094 0.063 0.000 1.029 172 V CA -0.287 62.108 62.300 0.158 0.000 0.874 172 V CB 1.016 32.941 31.823 0.171 0.000 0.985 172 V HN 0.805 nan 8.190 nan 0.000 0.438 173 Y N 2.194 122.653 120.300 0.265 0.000 2.446 173 Y HA 0.844 5.393 4.550 -0.002 0.000 0.338 173 Y C 0.710 176.803 175.900 0.322 0.000 1.055 173 Y CA -0.235 58.014 58.100 0.249 0.000 1.101 173 Y CB 2.419 40.982 38.460 0.172 0.000 1.221 173 Y HN 0.800 nan 8.280 nan 0.000 0.460 174 G N 1.027 110.071 108.800 0.406 0.000 2.600 174 G HA2 0.333 4.292 3.960 -0.001 0.000 0.293 174 G HA3 0.333 4.292 3.960 -0.001 0.000 0.293 174 G C -0.588 174.426 174.900 0.191 0.000 1.408 174 G CA -0.913 44.316 45.100 0.214 0.000 0.782 174 G HN 0.390 nan 8.290 nan 0.000 0.482 175 R N -0.309 120.209 120.500 0.030 0.000 2.334 175 R HA 0.225 4.565 4.340 -0.001 0.000 0.216 175 R C -0.541 175.843 176.300 0.139 0.000 0.905 175 R CA 0.118 56.292 56.100 0.124 0.000 1.064 175 R CB 0.434 30.720 30.300 -0.023 0.000 1.046 175 R HN 0.534 nan 8.270 nan 0.000 0.508 176 D N -0.560 119.838 120.400 -0.003 0.000 2.936 176 D HA 0.256 4.896 4.640 -0.001 0.000 0.238 176 D C -2.230 173.869 176.300 -0.335 0.000 1.248 176 D CA -2.211 51.634 54.000 -0.258 0.000 0.903 176 D CB 2.464 43.216 40.800 -0.080 0.000 1.544 176 D HN -0.283 nan 8.370 nan 0.000 0.543 177 P HA -0.110 nan 4.420 nan 0.000 0.216 177 P C 1.036 178.167 177.300 -0.281 0.000 1.150 177 P CA 0.917 63.557 63.100 -0.767 0.000 0.837 177 P CB 0.443 31.084 31.700 -1.764 0.000 0.786 178 E N -1.327 118.772 120.200 -0.168 0.000 2.038 178 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 178 E C 1.940 178.610 176.600 0.118 0.000 1.000 178 E CA 1.209 57.658 56.400 0.082 0.000 0.803 178 E CB -1.105 28.669 29.700 0.122 0.000 0.750 178 E HN 0.369 nan 8.360 nan 0.000 0.448 179 W N 1.620 122.896 121.300 -0.039 0.000 2.338 179 W HA -0.225 4.434 4.660 -0.001 0.000 0.304 179 W C 2.218 178.759 176.519 0.036 0.000 1.212 179 W CA 1.654 58.999 57.345 0.000 0.000 1.264 179 W CB -0.324 29.132 29.460 -0.006 0.000 1.142 179 W HN -0.175 nan 8.180 nan 0.000 0.512 180 V N 0.244 120.351 119.914 0.321 0.000 2.255 180 V HA -0.378 3.741 4.120 -0.001 0.000 0.247 180 V C 2.250 178.454 176.094 0.182 0.000 1.051 180 V CA 2.584 65.035 62.300 0.251 0.000 1.018 180 V CB -1.459 30.535 31.823 0.286 0.000 0.641 180 V HN 0.216 nan 8.190 nan 0.000 0.445 181 T N -0.889 113.752 114.554 0.145 0.000 2.788 181 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 181 T C 1.791 176.518 174.700 0.046 0.000 1.044 181 T CA 1.384 63.540 62.100 0.093 0.000 1.139 181 T CB -0.260 68.632 68.868 0.041 0.000 0.867 181 T HN 0.526 nan 8.240 nan 0.000 0.454 182 Q N -0.070 119.705 119.800 -0.043 0.000 2.515 182 Q HA 0.078 4.417 4.340 -0.001 0.000 0.212 182 Q C 2.051 177.920 176.000 -0.219 0.000 0.970 182 Q CA 0.462 56.195 55.803 -0.118 0.000 0.941 182 Q CB 0.073 28.723 28.738 -0.145 0.000 0.998 182 Q HN 0.119 nan 8.270 nan 0.000 0.518 183 R N -0.799 119.546 120.500 -0.259 0.000 2.297 183 R HA 0.071 4.410 4.340 -0.001 0.000 0.197 183 R C -0.618 175.434 176.300 -0.415 0.000 0.943 183 R CA 0.381 56.222 56.100 -0.432 0.000 1.038 183 R CB 0.475 30.432 30.300 -0.572 0.000 0.957 183 R HN -0.016 nan 8.270 nan 0.000 0.484 184 F N 0.112 120.000 119.950 -0.103 0.000 2.325 184 F HA 0.346 4.872 4.527 -0.002 0.000 0.369 184 F C -1.451 174.323 175.800 -0.045 0.000 1.095 184 F CA -2.737 55.249 58.000 -0.023 0.000 1.082 184 F CB 1.719 40.712 39.000 -0.010 0.000 1.289 184 F HN -0.094 nan 8.300 nan 0.000 0.462 185 P HA -0.209 nan 4.420 nan 0.000 0.215 185 P C 1.213 178.555 177.300 0.070 0.000 1.163 185 P CA 1.582 64.707 63.100 0.043 0.000 0.894 185 P CB 0.317 32.029 31.700 0.019 0.000 0.791 186 D N -0.499 119.975 120.400 0.123 0.000 2.177 186 D HA -0.149 4.490 4.640 -0.001 0.000 0.189 186 D C 0.684 177.032 176.300 0.079 0.000 1.002 186 D CA 0.925 54.995 54.000 0.117 0.000 0.845 186 D CB -1.122 39.791 40.800 0.189 0.000 0.960 186 D HN 0.028 nan 8.370 nan 0.000 0.447 187 L N 1.857 123.115 121.223 0.058 0.000 2.747 187 L HA -0.077 4.263 4.340 -0.001 0.000 0.286 187 L C 1.270 178.123 176.870 -0.028 0.000 1.216 187 L CA 0.650 55.459 54.840 -0.052 0.000 0.930 187 L CB -0.582 41.343 42.059 -0.223 0.000 1.216 187 L HN 0.132 nan 8.230 nan 0.000 0.486 188 T N 0.200 114.743 114.554 -0.017 0.000 2.862 188 T HA 0.612 4.961 4.350 -0.001 0.000 0.276 188 T C 1.306 175.995 174.700 -0.019 0.000 0.974 188 T CA -0.320 61.776 62.100 -0.006 0.000 0.966 188 T CB 1.112 69.986 68.868 0.010 0.000 1.072 188 T HN 0.551 nan 8.240 nan 0.000 0.538 189 A N 0.791 123.605 122.820 -0.011 0.000 1.883 189 A HA 0.106 4.425 4.320 -0.001 0.000 0.217 189 A C 2.653 180.224 177.584 -0.020 0.000 1.186 189 A CA 2.121 54.149 52.037 -0.014 0.000 0.624 189 A CB -1.647 17.349 19.000 -0.008 0.000 0.822 189 A HN 1.289 nan 8.150 nan 0.000 0.444 190 A N -0.230 122.583 122.820 -0.012 0.000 1.978 190 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 190 A C 1.761 179.335 177.584 -0.018 0.000 1.170 190 A CA 1.974 54.005 52.037 -0.011 0.000 0.636 190 A CB -0.563 18.441 19.000 0.007 0.000 0.810 190 A HN 0.492 nan 8.150 nan 0.000 0.448 191 D N -0.367 120.021 120.400 -0.020 0.000 2.084 191 D HA -0.115 4.525 4.640 -0.001 0.000 0.196 191 D C 2.225 178.482 176.300 -0.072 0.000 0.985 191 D CA 1.264 55.240 54.000 -0.040 0.000 0.826 191 D CB -0.384 40.377 40.800 -0.066 0.000 0.978 191 D HN 0.454 nan 8.370 nan 0.000 0.456 192 R N 0.674 121.131 120.500 -0.072 0.000 2.105 192 R HA -0.100 4.239 4.340 -0.001 0.000 0.239 192 R C 1.765 178.019 176.300 -0.078 0.000 1.135 192 R CA 1.137 57.207 56.100 -0.050 0.000 0.967 192 R CB -0.145 30.145 30.300 -0.016 0.000 0.861 192 R HN 0.250 nan 8.270 nan 0.000 0.442 193 D N -0.284 120.066 120.400 -0.083 0.000 2.144 193 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 193 D C 1.912 178.120 176.300 -0.153 0.000 0.978 193 D CA 1.481 55.410 54.000 -0.120 0.000 0.833 193 D CB -0.150 40.605 40.800 -0.076 0.000 0.961 193 D HN 0.409 nan 8.370 nan 0.000 0.470 194 G N 0.880 109.618 108.800 -0.105 0.000 2.408 194 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 194 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 194 G C 1.616 176.430 174.900 -0.143 0.000 1.150 194 G CA 0.081 45.125 45.100 -0.093 0.000 0.776 194 G HN 0.139 nan 8.290 nan 0.000 0.542 195 L N 0.495 121.636 121.223 -0.138 0.000 2.056 195 L HA 0.099 4.438 4.340 -0.001 0.000 0.207 195 L C 2.698 179.156 176.870 -0.686 0.000 1.078 195 L CA 1.312 56.076 54.840 -0.127 0.000 0.749 195 L CB -1.142 40.996 42.059 0.131 0.000 0.901 195 L HN 0.263 nan 8.230 nan 0.000 0.433 196 R N -0.136 119.847 120.500 -0.862 0.000 2.073 196 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 196 R C 2.241 177.913 176.300 -1.046 0.000 1.134 196 R CA 1.503 56.630 56.100 -1.621 0.000 0.952 196 R CB -0.127 29.635 30.300 -0.898 0.000 0.850 196 R HN 0.287 nan 8.270 nan 0.000 0.433 197 A N 0.718 123.215 122.820 -0.537 0.000 1.986 197 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 197 A C 2.030 179.456 177.584 -0.263 0.000 1.171 197 A CA 1.653 53.502 52.037 -0.314 0.000 0.640 197 A CB -0.421 18.465 19.000 -0.191 0.000 0.811 197 A HN 0.540 nan 8.150 nan 0.000 0.451 198 Q N -0.887 118.739 119.800 -0.289 0.000 2.008 198 Q HA -0.122 4.217 4.340 -0.001 0.000 0.196 198 Q C 2.192 178.176 176.000 -0.026 0.000 0.973 198 Q CA 1.432 57.158 55.803 -0.129 0.000 0.826 198 Q CB -0.392 28.310 28.738 -0.060 0.000 0.894 198 Q HN 1.040 nan 8.270 nan 0.000 0.439 199 W N 0.961 122.272 121.300 0.018 0.000 2.465 199 W HA -0.083 4.577 4.660 -0.001 0.000 0.268 199 W C 1.144 177.682 176.519 0.031 0.000 1.242 199 W CA 0.381 57.747 57.345 0.036 0.000 1.248 199 W CB -0.588 28.906 29.460 0.056 0.000 1.118 199 W HN 0.250 nan 8.180 nan 0.000 0.587 200 Q N 1.047 120.910 119.800 0.105 0.000 2.291 200 Q HA -0.052 4.287 4.340 -0.001 0.000 0.206 200 Q C 1.173 177.224 176.000 0.086 0.000 0.976 200 Q CA 0.972 56.840 55.803 0.108 0.000 0.875 200 Q CB -0.147 28.549 28.738 -0.071 0.000 0.927 200 Q HN 0.321 nan 8.270 nan 0.000 0.450 204 S N 0.347 116.071 115.700 0.040 0.000 2.977 204 S HA 0.472 4.941 4.470 -0.001 0.000 0.250 204 S C -0.190 174.419 174.600 0.015 0.000 1.005 204 S CA -0.129 58.086 58.200 0.024 0.000 1.081 204 S CB 0.824 64.036 63.200 0.020 0.000 1.018 204 S HN 0.090 nan 8.310 nan 0.000 0.539 205 T N 2.580 117.142 114.554 0.014 0.000 2.829 205 T HA 0.715 5.064 4.350 -0.001 0.000 0.280 205 T C -0.107 174.582 174.700 -0.017 0.000 0.999 205 T CA -0.442 61.656 62.100 -0.004 0.000 0.983 205 T CB 1.616 70.481 68.868 -0.005 0.000 0.968 205 T HN 0.498 nan 8.240 nan 0.000 0.446 206 A N 3.083 125.886 122.820 -0.027 0.000 2.350 206 A HA 0.589 4.908 4.320 -0.001 0.000 0.293 206 A C 0.252 177.793 177.584 -0.073 0.000 1.231 206 A CA -0.486 51.531 52.037 -0.034 0.000 0.883 206 A CB -0.614 18.372 19.000 -0.022 0.000 1.133 206 A HN 0.861 nan 8.150 nan 0.000 0.533 207 V N -0.264 119.603 119.914 -0.078 0.000 2.789 207 V HA 0.721 4.840 4.120 -0.001 0.000 0.311 207 V C -0.142 175.929 176.094 -0.039 0.000 1.073 207 V CA -0.662 61.550 62.300 -0.148 0.000 0.921 207 V CB 1.367 33.043 31.823 -0.245 0.000 1.009 207 V HN 0.845 nan 8.190 nan 0.000 0.426 208 D N 1.424 121.832 120.400 0.012 0.000 3.059 208 D HA -0.229 4.410 4.640 -0.001 0.000 0.220 208 D C 1.444 177.767 176.300 0.038 0.000 1.169 208 D CA 1.504 55.548 54.000 0.073 0.000 0.902 208 D CB -0.980 39.874 40.800 0.089 0.000 1.116 208 D HN 1.227 nan 8.370 nan 0.000 0.417 209 A N 0.121 122.951 122.820 0.016 0.000 1.908 209 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 209 A C 2.123 179.719 177.584 0.020 0.000 1.181 209 A CA 2.064 54.108 52.037 0.013 0.000 0.627 209 A CB -0.435 18.567 19.000 0.003 0.000 0.818 209 A HN 0.588 nan 8.150 nan 0.000 0.445 210 S N -1.370 114.345 115.700 0.025 0.000 2.650 210 S HA 0.441 4.910 4.470 -0.001 0.000 0.219 210 S C 0.920 175.540 174.600 0.033 0.000 0.960 210 S CA 0.784 59.000 58.200 0.026 0.000 0.925 210 S CB -0.993 62.222 63.200 0.026 0.000 0.775 210 S HN 2.089 nan 8.310 nan 0.000 0.525 211 G N 0.803 109.626 108.800 0.039 0.000 2.525 211 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.685 211 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.685 211 G C -1.157 173.780 174.900 0.062 0.000 1.290 211 G CA -0.507 44.620 45.100 0.045 0.000 0.915 211 G HN 0.320 nan 8.290 nan 0.000 0.548 212 D N 0.990 121.430 120.400 0.066 0.000 2.581 212 D HA 0.157 4.797 4.640 -0.001 0.000 0.238 212 D C -0.060 176.298 176.300 0.097 0.000 1.145 212 D CA -0.377 53.675 54.000 0.087 0.000 0.866 212 D CB 1.164 42.024 40.800 0.099 0.000 1.151 212 D HN 0.192 nan 8.370 nan 0.000 0.500 213 P HA -0.008 nan 4.420 nan 0.000 0.245 213 P C 0.454 177.808 177.300 0.090 0.000 1.212 213 P CA -0.166 62.977 63.100 0.071 0.000 0.774 213 P CB -0.045 31.677 31.700 0.037 0.000 0.999 214 F N 2.238 122.168 119.950 -0.034 0.000 2.472 214 F HA 0.192 4.719 4.527 -0.001 0.000 0.364 214 F C 1.142 176.938 175.800 -0.007 0.000 1.090 214 F CA -0.543 57.439 58.000 -0.031 0.000 1.188 214 F CB 0.653 39.658 39.000 0.009 0.000 1.105 214 F HN -0.332 nan 8.300 nan 0.000 0.536 215 R N 4.338 124.549 120.500 -0.482 0.000 2.767 215 R HA 0.223 4.562 4.340 -0.001 0.000 0.377 215 R C -0.404 175.611 176.300 -0.476 0.000 1.151 215 R CA -0.067 55.824 56.100 -0.348 0.000 1.046 215 R CB 0.431 30.613 30.300 -0.198 0.000 1.404 215 R HN 0.593 nan 8.270 nan 0.000 0.580 216 S N 0.192 115.373 115.700 -0.865 0.000 2.911 216 S HA 0.592 5.061 4.470 -0.001 0.000 0.319 216 S C -1.498 173.034 174.600 -0.113 0.000 1.154 216 S CA -0.460 57.427 58.200 -0.521 0.000 0.857 216 S CB 1.310 64.137 63.200 -0.621 0.000 1.279 216 S HN 0.345 nan 8.310 nan 0.000 0.593 217 D N -0.804 119.668 120.400 0.121 0.000 2.825 217 D HA 0.337 4.976 4.640 -0.001 0.000 0.327 217 D C 0.896 177.315 176.300 0.198 0.000 1.277 217 D CA 0.182 54.328 54.000 0.243 0.000 0.950 217 D CB 0.140 41.055 40.800 0.192 0.000 1.438 217 D HN 0.423 nan 8.370 nan 0.000 0.526 218 S N -1.070 114.642 115.700 0.019 0.000 2.370 218 S HA -0.261 4.208 4.470 -0.001 0.000 0.226 218 S C 1.794 176.313 174.600 -0.135 0.000 1.033 218 S CA 1.041 59.165 58.200 -0.127 0.000 1.011 218 S CB -1.076 61.914 63.200 -0.349 0.000 0.852 218 S HN 0.518 nan 8.310 nan 0.000 0.457 219 Y N 2.564 122.911 120.300 0.079 0.000 2.181 219 Y HA 0.109 4.659 4.550 -0.000 0.000 0.288 219 Y C 3.049 178.995 175.900 0.077 0.000 1.146 219 Y CA 0.626 58.763 58.100 0.062 0.000 1.164 219 Y CB -1.310 37.173 38.460 0.039 0.000 0.982 219 Y HN 0.403 nan 8.280 nan 0.000 0.515 220 G N -0.168 108.765 108.800 0.222 0.000 2.422 220 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 220 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 220 G C 1.699 176.706 174.900 0.180 0.000 1.146 220 G CA 0.831 46.024 45.100 0.154 0.000 0.769 220 G HN 0.352 nan 8.290 nan 0.000 0.547 221 L N -0.467 120.895 121.223 0.231 0.000 2.093 221 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 221 L C 2.699 179.738 176.870 0.282 0.000 1.085 221 L CA 0.378 55.401 54.840 0.306 0.000 0.755 221 L CB -0.292 41.982 42.059 0.359 0.000 0.904 221 L HN 0.226 nan 8.230 nan 0.000 0.435 222 L N 0.093 121.434 121.223 0.197 0.000 2.027 222 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 222 L C 2.378 179.366 176.870 0.196 0.000 1.074 222 L CA 2.155 57.099 54.840 0.174 0.000 0.745 222 L CB -1.164 40.966 42.059 0.118 0.000 0.898 222 L HN 0.122 nan 8.230 nan 0.000 0.433 223 G N -0.496 108.403 108.800 0.165 0.000 2.459 223 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.217 223 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.217 223 G C 1.552 176.537 174.900 0.141 0.000 1.183 223 G CA 0.809 45.985 45.100 0.128 0.000 0.776 223 G HN 0.523 nan 8.290 nan 0.000 0.552 224 N N -0.184 118.616 118.700 0.167 0.000 2.094 224 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 224 N C 1.958 177.584 175.510 0.193 0.000 1.023 224 N CA 1.494 54.644 53.050 0.166 0.000 0.857 224 N CB -0.410 38.190 38.487 0.187 0.000 1.013 224 N HN 0.400 nan 8.380 nan 0.000 0.426 225 Y N 1.103 121.494 120.300 0.152 0.000 2.145 225 Y HA -0.126 4.423 4.550 -0.002 0.000 0.286 225 Y C 2.572 178.537 175.900 0.108 0.000 1.145 225 Y CA 1.395 59.578 58.100 0.139 0.000 1.148 225 Y CB -0.323 38.206 38.460 0.116 0.000 0.981 225 Y HN -0.121 nan 8.280 nan 0.000 0.507 226 V N 0.099 120.167 119.914 0.255 0.000 2.295 226 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 226 V C 1.943 178.116 176.094 0.131 0.000 1.049 226 V CA 2.155 64.559 62.300 0.175 0.000 1.024 226 V CB -0.654 31.243 31.823 0.124 0.000 0.648 226 V HN 0.364 nan 8.190 nan 0.000 0.447 227 D N 0.472 120.933 120.400 0.102 0.000 2.116 227 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 227 D C 2.222 178.598 176.300 0.126 0.000 0.998 227 D CA 1.848 55.909 54.000 0.102 0.000 0.836 227 D CB -0.444 40.402 40.800 0.076 0.000 0.951 227 D HN 0.438 nan 8.370 nan 0.000 0.449 228 A N 1.038 123.896 122.820 0.063 0.000 1.877 228 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 228 A C 2.118 179.710 177.584 0.014 0.000 1.186 228 A CA 0.926 52.976 52.037 0.021 0.000 0.620 228 A CB -0.701 18.262 19.000 -0.062 0.000 0.822 228 A HN 0.284 nan 8.150 nan 0.000 0.443 229 L N -1.676 119.545 121.223 -0.004 0.000 2.141 229 L HA -0.042 4.297 4.340 -0.001 0.000 0.209 229 L C 1.402 178.329 176.870 0.095 0.000 1.094 229 L CA 1.413 56.267 54.840 0.023 0.000 0.763 229 L CB -1.063 41.024 42.059 0.046 0.000 0.908 229 L HN 0.476 nan 8.230 nan 0.000 0.437 230 Y N 0.000 120.307 120.300 0.011 0.000 2.660 230 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 230 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 230 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 230 Y HN 0.000 nan 8.280 nan 0.000 0.758