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 1yc6_1_T DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.572 177.584 -0.020 0.000 1.274 36 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 36 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 37 A N 0.560 123.368 122.820 -0.020 0.000 2.922 37 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 37 A C 1.191 178.759 177.584 -0.027 0.000 1.588 37 A CA 0.802 52.826 52.037 -0.022 0.000 1.288 37 A CB -1.454 17.534 19.000 -0.020 0.000 1.130 37 A HN 2.440 nan 8.150 nan 0.000 0.557 38 G N 0.117 108.899 108.800 -0.031 0.000 2.273 38 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.162 38 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.162 38 G C 0.688 175.565 174.900 -0.038 0.000 1.006 38 G CA 0.273 45.351 45.100 -0.037 0.000 0.704 38 G HN 0.445 nan 8.290 nan 0.000 0.487 39 Q N -0.198 119.582 119.800 -0.034 0.000 2.514 39 Q HA 0.293 4.633 4.340 -0.000 0.000 0.191 39 Q C 2.219 178.198 176.000 -0.035 0.000 0.968 39 Q CA 1.305 57.089 55.803 -0.032 0.000 0.852 39 Q CB -0.366 28.356 28.738 -0.026 0.000 1.051 39 Q HN 0.516 nan 8.270 nan 0.000 0.604 40 G N 0.772 109.554 108.800 -0.030 0.000 3.393 40 G HA2 0.211 4.171 3.960 -0.000 0.000 0.255 40 G HA3 0.211 4.171 3.960 -0.000 0.000 0.255 40 G C 0.024 174.906 174.900 -0.030 0.000 1.097 40 G CA -0.082 45.001 45.100 -0.030 0.000 0.780 40 G HN -0.043 nan 8.290 nan 0.000 0.540 41 K N 0.030 120.411 120.400 -0.031 0.000 2.426 41 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 41 K C -0.518 176.060 176.600 -0.037 0.000 0.941 41 K CA -0.743 55.526 56.287 -0.030 0.000 0.808 41 K CB 2.643 35.129 32.500 -0.023 0.000 1.265 41 K HN 0.066 nan 8.250 nan 0.000 0.432 42 A N 1.604 124.403 122.820 -0.036 0.000 2.264 42 A HA 0.470 4.789 4.320 -0.000 0.000 0.304 42 A C -0.460 177.104 177.584 -0.034 0.000 1.100 42 A CA -0.579 51.432 52.037 -0.043 0.000 0.839 42 A CB 0.310 19.284 19.000 -0.044 0.000 1.121 42 A HN 0.736 nan 8.150 nan 0.000 0.496 43 I N 0.322 120.871 120.570 -0.036 0.000 2.452 43 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 43 I C 0.286 176.390 176.117 -0.021 0.000 1.079 43 I CA 0.086 61.368 61.300 -0.029 0.000 1.387 43 I CB 0.202 38.183 38.000 -0.032 0.000 1.404 43 I HN 0.564 nan 8.210 nan 0.000 0.522 44 K N 6.658 127.047 120.400 -0.018 0.000 2.172 44 K HA 0.702 5.022 4.320 -0.000 0.000 0.276 44 K C -0.251 176.340 176.600 -0.015 0.000 1.013 44 K CA -0.634 55.646 56.287 -0.011 0.000 0.913 44 K CB 1.052 33.548 32.500 -0.006 0.000 1.055 44 K HN 0.851 nan 8.250 nan 0.000 0.461 45 A N 4.722 127.539 122.820 -0.005 0.000 2.520 45 A HA 0.168 4.488 4.320 -0.000 0.000 0.235 45 A C 0.530 178.108 177.584 -0.010 0.000 1.065 45 A CA -0.368 51.663 52.037 -0.010 0.000 0.764 45 A CB -0.322 18.693 19.000 0.024 0.000 1.002 45 A HN 0.842 nan 8.150 nan 0.000 0.502 46 I N -0.284 120.248 120.570 -0.063 0.000 2.945 46 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 46 I C 0.764 176.930 176.117 0.080 0.000 1.093 46 I CA -0.616 60.656 61.300 -0.046 0.000 1.336 46 I CB 0.633 38.537 38.000 -0.162 0.000 1.435 46 I HN 0.731 nan 8.210 nan 0.000 0.593 47 A N 3.370 126.246 122.820 0.094 0.000 2.567 47 A HA 0.385 4.705 4.320 -0.000 0.000 0.240 47 A C 1.347 179.079 177.584 0.246 0.000 1.053 47 A CA 0.612 52.731 52.037 0.136 0.000 0.755 47 A CB -0.904 18.151 19.000 0.092 0.000 0.978 47 A HN 1.786 nan 8.150 nan 0.000 0.507 48 G N 0.857 109.765 108.800 0.180 0.000 2.241 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 48 G C 0.055 174.985 174.900 0.050 0.000 0.998 48 G CA 0.633 45.799 45.100 0.110 0.000 0.621 48 G HN 0.851 nan 8.290 nan 0.000 0.519 49 Y N 1.296 121.602 120.300 0.010 0.000 2.568 49 Y HA 0.723 5.273 4.550 -0.000 0.000 0.327 49 Y C 0.831 176.704 175.900 -0.045 0.000 1.163 49 Y CA -0.480 57.612 58.100 -0.013 0.000 1.219 49 Y CB 2.029 40.481 38.460 -0.014 0.000 1.308 49 Y HN 0.575 nan 8.280 nan 0.000 0.503 50 S N -0.033 115.686 115.700 0.032 0.000 2.685 50 S HA 0.778 5.248 4.470 -0.000 0.000 0.282 50 S C -1.426 173.067 174.600 -0.179 0.000 1.159 50 S CA -0.923 57.250 58.200 -0.045 0.000 0.833 50 S CB 1.484 64.668 63.200 -0.027 0.000 1.151 50 S HN 0.464 nan 8.310 nan 0.000 0.485 51 I N 1.829 122.345 120.570 -0.090 0.000 2.382 51 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 51 I C -0.481 175.653 176.117 0.029 0.000 1.002 51 I CA -0.439 60.825 61.300 -0.061 0.000 1.135 51 I CB 1.994 39.999 38.000 0.008 0.000 1.288 51 I HN 0.570 nan 8.210 nan 0.000 0.448 52 S N 6.414 122.177 115.700 0.105 0.000 2.480 52 S HA 0.485 4.955 4.470 -0.000 0.000 0.286 52 S C -0.433 174.346 174.600 0.297 0.000 1.180 52 S CA -0.795 57.590 58.200 0.307 0.000 1.075 52 S CB 0.984 64.523 63.200 0.566 0.000 0.996 52 S HN 0.436 nan 8.310 nan 0.000 0.487 53 K N 2.172 122.750 120.400 0.296 0.000 2.324 53 K HA 0.657 4.977 4.320 -0.000 0.000 0.253 53 K C -1.087 175.725 176.600 0.353 0.000 0.932 53 K CA -0.790 55.614 56.287 0.196 0.000 0.799 53 K CB 1.979 34.575 32.500 0.161 0.000 1.154 53 K HN 0.760 nan 8.250 nan 0.000 0.425 54 W N 1.028 122.366 121.300 0.063 0.000 3.005 54 W HA 0.397 5.057 4.660 -0.000 0.000 0.343 54 W C -1.377 175.114 176.519 -0.046 0.000 1.243 54 W CA -0.798 56.558 57.345 0.019 0.000 1.186 54 W CB 0.567 30.030 29.460 0.005 0.000 1.453 54 W HN 0.643 nan 8.180 nan 0.000 0.575 55 E N 1.450 121.751 120.200 0.169 0.000 2.431 55 E HA 0.884 5.234 4.350 -0.000 0.000 0.268 55 E C -1.394 175.211 176.600 0.008 0.000 0.953 55 E CA -1.599 54.730 56.400 -0.118 0.000 0.810 55 E CB 2.215 31.706 29.700 -0.348 0.000 1.369 55 E HN 0.975 nan 8.360 nan 0.000 0.440 56 A N 0.659 123.400 122.820 -0.132 0.000 2.465 56 A HA 0.478 4.798 4.320 -0.000 0.000 0.292 56 A C -0.966 176.548 177.584 -0.117 0.000 1.041 56 A CA -0.658 51.340 52.037 -0.066 0.000 0.718 56 A CB 1.978 20.966 19.000 -0.021 0.000 1.266 56 A HN 0.383 nan 8.150 nan 0.000 0.403 57 S N 0.925 116.577 115.700 -0.080 0.000 2.584 57 S HA 0.598 5.068 4.470 -0.000 0.000 0.273 57 S C 0.888 175.455 174.600 -0.056 0.000 1.311 57 S CA 0.309 58.464 58.200 -0.075 0.000 1.034 57 S CB 0.459 63.628 63.200 -0.052 0.000 0.939 57 S HN 1.734 nan 8.310 nan 0.000 0.513 58 S N 3.351 119.022 115.700 -0.049 0.000 2.632 58 S HA 0.410 4.880 4.470 -0.000 0.000 0.267 58 S C -0.725 173.861 174.600 -0.024 0.000 1.276 58 S CA -0.670 57.510 58.200 -0.033 0.000 0.998 58 S CB 0.506 63.693 63.200 -0.023 0.000 0.953 58 S HN 0.701 nan 8.310 nan 0.000 0.547 59 D N 0.708 121.097 120.400 -0.018 0.000 2.228 59 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 59 D C 0.305 176.598 176.300 -0.012 0.000 0.995 59 D CA -0.272 53.720 54.000 -0.014 0.000 0.903 59 D CB 1.710 42.502 40.800 -0.013 0.000 1.205 59 D HN 0.877 nan 8.370 nan 0.000 0.459 60 A N 1.467 124.280 122.820 -0.012 0.000 2.615 60 A HA 0.181 4.501 4.320 -0.000 0.000 0.230 60 A C 0.147 177.722 177.584 -0.015 0.000 1.062 60 A CA 0.439 52.468 52.037 -0.013 0.000 0.758 60 A CB 0.077 19.070 19.000 -0.012 0.000 0.995 60 A HN 0.636 nan 8.150 nan 0.000 0.511 61 I N 1.175 121.731 120.570 -0.024 0.000 2.610 61 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 61 I C 0.214 176.300 176.117 -0.052 0.000 1.163 61 I CA -0.328 60.952 61.300 -0.033 0.000 1.044 61 I CB 2.104 40.081 38.000 -0.038 0.000 1.251 61 I HN 0.887 nan 8.210 nan 0.000 0.424 62 T N 4.076 118.601 114.554 -0.049 0.000 2.913 62 T HA 0.678 5.028 4.350 -0.000 0.000 0.287 62 T C 0.581 175.226 174.700 -0.092 0.000 1.008 62 T CA -0.356 61.712 62.100 -0.054 0.000 1.067 62 T CB 1.433 70.282 68.868 -0.030 0.000 0.996 62 T HN 0.861 nan 8.240 nan 0.000 0.513 63 A N 2.766 125.534 122.820 -0.087 0.000 2.603 63 A HA 0.254 4.574 4.320 -0.000 0.000 0.235 63 A C 1.327 178.837 177.584 -0.125 0.000 1.035 63 A CA -0.008 51.960 52.037 -0.115 0.000 0.755 63 A CB -0.487 18.474 19.000 -0.065 0.000 0.954 63 A HN 0.992 nan 8.150 nan 0.000 0.511 64 K N -1.506 118.761 120.400 -0.221 0.000 3.495 64 K HA -0.260 4.060 4.320 -0.000 0.000 0.315 64 K C 0.594 177.165 176.600 -0.048 0.000 1.301 64 K CA 1.567 57.789 56.287 -0.108 0.000 0.985 64 K CB -2.813 29.717 32.500 0.049 0.000 1.244 64 K HN 1.619 nan 8.250 nan 0.000 0.433 65 A N 0.900 123.647 122.820 -0.122 0.000 2.327 65 A HA 0.514 4.834 4.320 -0.000 0.000 0.255 65 A C 0.268 177.880 177.584 0.047 0.000 1.099 65 A CA 0.544 52.574 52.037 -0.012 0.000 0.801 65 A CB 0.477 19.465 19.000 -0.021 0.000 1.062 65 A HN 0.173 nan 8.150 nan 0.000 0.496 66 T N 2.344 116.988 114.554 0.151 0.000 3.089 66 T HA 0.263 4.613 4.350 -0.000 0.000 0.340 66 T C -0.662 174.177 174.700 0.232 0.000 1.008 66 T CA -0.607 61.654 62.100 0.268 0.000 1.096 66 T CB 0.065 69.167 68.868 0.389 0.000 1.024 66 T HN 0.654 nan 8.240 nan 0.000 0.477 67 N N 1.858 120.658 118.700 0.166 0.000 2.371 67 N HA 0.566 5.306 4.740 -0.000 0.000 0.243 67 N C -0.013 175.559 175.510 0.103 0.000 1.287 67 N CA -0.502 52.612 53.050 0.106 0.000 0.911 67 N CB 0.496 39.014 38.487 0.051 0.000 1.142 67 N HN 0.731 nan 8.380 nan 0.000 0.451 68 A N 1.221 124.042 122.820 0.002 0.000 3.127 68 A HA 0.278 4.598 4.320 -0.000 0.000 0.319 68 A C 0.184 177.642 177.584 -0.211 0.000 1.104 68 A CA -0.725 51.197 52.037 -0.193 0.000 0.802 68 A CB -0.325 18.575 19.000 -0.167 0.000 1.193 68 A HN 0.626 nan 8.150 nan 0.000 0.479 69 M N 0.518 120.014 119.600 -0.173 0.000 2.198 69 M HA 0.573 5.053 4.480 -0.000 0.000 0.315 69 M C 0.148 176.345 176.300 -0.172 0.000 1.134 69 M CA 0.105 55.326 55.300 -0.131 0.000 1.171 69 M CB 0.356 32.904 32.600 -0.087 0.000 1.413 69 M HN 0.520 nan 8.290 nan 0.000 0.467 70 S N 0.672 116.302 115.700 -0.115 0.000 2.607 70 S HA 0.724 5.194 4.470 -0.000 0.000 0.303 70 S C -0.443 174.124 174.600 -0.056 0.000 1.086 70 S CA -0.993 57.142 58.200 -0.108 0.000 0.995 70 S CB 1.387 64.533 63.200 -0.090 0.000 1.084 70 S HN 0.553 nan 8.310 nan 0.000 0.507 71 I N 2.086 122.629 120.570 -0.045 0.000 2.556 71 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 71 I C 0.349 176.472 176.117 0.011 0.000 1.114 71 I CA 0.704 62.027 61.300 0.037 0.000 1.418 71 I CB 0.654 38.675 38.000 0.035 0.000 1.394 71 I HN 0.706 nan 8.210 nan 0.000 0.552 72 T N 7.251 121.820 114.554 0.024 0.000 2.892 72 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 72 T C -0.137 174.327 174.700 -0.393 0.000 1.033 72 T CA -0.649 61.370 62.100 -0.135 0.000 0.991 72 T CB 0.411 69.205 68.868 -0.124 0.000 0.981 72 T HN 0.084 nan 8.240 nan 0.000 0.457 73 L N 4.601 125.573 121.223 -0.418 0.000 2.499 73 L HA 0.272 4.612 4.340 -0.000 0.000 0.281 73 L C -1.920 174.539 176.870 -0.686 0.000 1.234 73 L CA -1.172 53.254 54.840 -0.690 0.000 0.839 73 L CB -0.493 41.319 42.059 -0.413 0.000 1.104 73 L HN 0.367 nan 8.230 nan 0.000 0.500 74 P HA 0.060 nan 4.420 nan 0.000 0.275 74 P C 0.624 177.780 177.300 -0.240 0.000 1.228 74 P CA -0.271 62.557 63.100 -0.453 0.000 0.786 74 P CB 0.449 31.932 31.700 -0.362 0.000 0.927 75 H N 2.786 121.738 119.070 -0.198 0.000 2.292 75 H HA -0.239 4.317 4.556 -0.000 0.000 0.292 75 H C 0.956 176.213 175.328 -0.118 0.000 1.100 75 H CA 2.443 58.408 56.048 -0.138 0.000 1.238 75 H CB -0.065 29.640 29.762 -0.096 0.000 1.355 75 H HN 0.451 nan 8.280 nan 0.000 0.484 76 E N 0.354 120.612 120.200 0.097 0.000 2.267 76 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 76 E C 2.240 178.809 176.600 -0.051 0.000 0.998 76 E CA 0.830 57.264 56.400 0.056 0.000 0.830 76 E CB -0.211 29.516 29.700 0.045 0.000 0.751 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.135 121.011 121.223 -0.130 0.000 2.640 77 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 77 L C 1.342 178.088 176.870 -0.207 0.000 1.123 77 L CA 0.023 54.755 54.840 -0.181 0.000 0.900 77 L CB 0.282 42.207 42.059 -0.222 0.000 1.146 77 L HN -0.006 nan 8.230 nan 0.000 0.484 78 S N -0.381 115.174 115.700 -0.241 0.000 2.522 78 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 78 S C 1.196 175.675 174.600 -0.201 0.000 0.986 78 S CA 0.312 58.358 58.200 -0.256 0.000 0.929 78 S CB -0.139 62.839 63.200 -0.370 0.000 0.769 78 S HN 0.581 nan 8.310 nan 0.000 0.529 79 S N 1.392 116.993 115.700 -0.166 0.000 2.580 79 S HA 0.156 4.626 4.470 -0.000 0.000 0.266 79 S C 0.893 175.430 174.600 -0.104 0.000 1.354 79 S CA -0.383 57.747 58.200 -0.117 0.000 1.008 79 S CB 0.644 63.794 63.200 -0.083 0.000 0.898 79 S HN 0.094 nan 8.310 nan 0.000 0.555 80 E N 0.959 121.110 120.200 -0.082 0.000 2.106 80 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 80 E C 1.877 178.434 176.600 -0.070 0.000 0.984 80 E CA 1.245 57.602 56.400 -0.072 0.000 0.806 80 E CB -0.281 29.386 29.700 -0.055 0.000 0.750 80 E HN 0.757 nan 8.360 nan 0.000 0.458 81 K N 0.630 120.990 120.400 -0.067 0.000 2.063 81 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 81 K C 1.494 178.042 176.600 -0.088 0.000 1.048 81 K CA 1.610 57.856 56.287 -0.068 0.000 0.928 81 K CB -0.142 32.321 32.500 -0.061 0.000 0.713 81 K HN 0.064 nan 8.250 nan 0.000 0.442 82 N N 0.448 119.086 118.700 -0.104 0.000 2.173 82 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 82 N C 1.071 176.496 175.510 -0.141 0.000 1.025 82 N CA 0.894 53.862 53.050 -0.137 0.000 0.852 82 N CB -0.112 38.284 38.487 -0.152 0.000 0.998 82 N HN 0.197 nan 8.380 nan 0.000 0.427 83 K N 1.006 121.331 120.400 -0.125 0.000 2.589 83 K HA -0.100 4.220 4.320 -0.000 0.000 0.195 83 K C 0.433 176.982 176.600 -0.085 0.000 1.042 83 K CA 0.791 57.011 56.287 -0.111 0.000 0.940 83 K CB -0.012 32.428 32.500 -0.100 0.000 0.776 83 K HN 0.387 nan 8.250 nan 0.000 0.487 84 E N 0.058 120.208 120.200 -0.083 0.000 2.583 84 E HA 0.119 4.469 4.350 -0.000 0.000 0.213 84 E C -0.507 176.058 176.600 -0.057 0.000 0.989 84 E CA -0.226 56.139 56.400 -0.059 0.000 0.991 84 E CB 0.508 30.178 29.700 -0.051 0.000 1.040 84 E HN 0.145 nan 8.360 nan 0.000 0.481 85 L N 2.250 123.422 121.223 -0.085 0.000 2.410 85 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 85 L C 0.500 177.359 176.870 -0.018 0.000 1.152 85 L CA 0.043 54.834 54.840 -0.083 0.000 0.855 85 L CB 0.442 42.409 42.059 -0.152 0.000 1.129 85 L HN -0.143 nan 8.230 nan 0.000 0.463 86 K N 2.517 122.925 120.400 0.012 0.000 2.368 86 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 86 K C -0.503 176.238 176.600 0.234 0.000 1.035 86 K CA -0.455 55.894 56.287 0.102 0.000 0.973 86 K CB 1.354 33.920 32.500 0.109 0.000 0.957 86 K HN 0.287 nan 8.250 nan 0.000 0.474 87 V N 2.309 122.366 119.914 0.239 0.000 2.834 87 V HA 0.180 4.300 4.120 -0.000 0.000 0.301 87 V C 1.092 177.360 176.094 0.290 0.000 1.066 87 V CA 0.180 62.657 62.300 0.293 0.000 1.052 87 V CB 1.506 33.465 31.823 0.226 0.000 1.021 87 V HN 1.081 nan 8.190 nan 0.000 0.480 88 G N 3.646 112.589 108.800 0.239 0.000 2.560 88 G HA2 0.278 4.237 3.960 -0.000 0.000 0.212 88 G HA3 0.278 4.237 3.960 -0.000 0.000 0.212 88 G C 0.190 175.140 174.900 0.083 0.000 2.038 88 G CA -0.443 44.692 45.100 0.059 0.000 0.728 88 G HN 0.528 nan 8.290 nan 0.000 0.784 89 R N -0.843 119.693 120.500 0.060 0.000 2.643 89 R HA 0.670 5.010 4.340 -0.000 0.000 0.272 89 R C -1.390 175.010 176.300 0.167 0.000 0.995 89 R CA -0.438 55.723 56.100 0.103 0.000 1.032 89 R CB 2.368 32.693 30.300 0.042 0.000 1.126 89 R HN 0.168 nan 8.270 nan 0.000 0.505 90 V N 3.024 123.088 119.914 0.249 0.000 2.638 90 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 90 V C -1.197 175.081 176.094 0.306 0.000 1.052 90 V CA -0.857 61.600 62.300 0.263 0.000 0.885 90 V CB 1.911 33.934 31.823 0.333 0.000 0.999 90 V HN 0.474 nan 8.190 nan 0.000 0.424 91 L N 5.292 126.637 121.223 0.203 0.000 2.346 91 L HA 0.809 5.149 4.340 -0.000 0.000 0.274 91 L C -1.142 175.860 176.870 0.220 0.000 1.007 91 L CA -0.327 54.643 54.840 0.217 0.000 0.818 91 L CB 1.713 43.873 42.059 0.169 0.000 1.284 91 L HN 0.694 nan 8.230 nan 0.000 0.424 92 L N 5.540 126.928 121.223 0.274 0.000 2.438 92 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 92 L C -1.741 175.316 176.870 0.313 0.000 0.972 92 L CA -0.302 54.666 54.840 0.212 0.000 0.831 92 L CB 1.284 43.479 42.059 0.225 0.000 1.273 92 L HN 0.857 nan 8.230 nan 0.000 0.405 93 W N 4.393 125.743 121.300 0.084 0.000 3.029 93 W HA 0.648 5.308 4.660 -0.000 0.000 0.339 93 W C -2.387 174.217 176.519 0.142 0.000 1.198 93 W CA -1.156 56.242 57.345 0.087 0.000 1.148 93 W CB 1.095 30.579 29.460 0.040 0.000 1.451 93 W HN 0.306 nan 8.180 nan 0.000 0.564 94 L N 1.781 123.235 121.223 0.384 0.000 2.334 94 L HA 0.835 5.175 4.340 -0.000 0.000 0.273 94 L C 0.458 177.530 176.870 0.337 0.000 1.013 94 L CA -0.907 54.064 54.840 0.219 0.000 0.816 94 L CB 1.950 44.111 42.059 0.171 0.000 1.278 94 L HN 0.679 nan 8.230 nan 0.000 0.431 95 G N 2.984 111.907 108.800 0.206 0.000 2.605 95 G HA2 0.669 4.629 3.960 -0.000 0.000 0.304 95 G HA3 0.669 4.629 3.960 -0.000 0.000 0.304 95 G C -0.848 174.135 174.900 0.138 0.000 1.333 95 G CA -0.350 44.902 45.100 0.253 0.000 0.973 95 G HN 0.347 nan 8.290 nan 0.000 0.507 96 L N 1.949 123.249 121.223 0.129 0.000 2.313 96 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 96 L C -0.146 176.767 176.870 0.071 0.000 1.010 96 L CA -1.392 53.498 54.840 0.082 0.000 0.814 96 L CB 1.558 43.662 42.059 0.075 0.000 1.304 96 L HN 0.090 nan 8.230 nan 0.000 0.441 97 L N 1.765 123.018 121.223 0.049 0.000 2.426 97 L HA 0.175 4.515 4.340 -0.000 0.000 0.271 97 L C -1.283 175.611 176.870 0.040 0.000 1.169 97 L CA -1.262 53.603 54.840 0.042 0.000 0.836 97 L CB 0.449 42.525 42.059 0.029 0.000 1.112 97 L HN 0.356 nan 8.230 nan 0.000 0.465 98 P HA -0.173 nan 4.420 nan 0.000 0.216 98 P C 1.688 179.004 177.300 0.027 0.000 1.153 98 P CA 1.593 64.714 63.100 0.034 0.000 0.858 98 P CB 0.278 31.996 31.700 0.029 0.000 0.789 99 S N -1.055 114.658 115.700 0.023 0.000 2.368 99 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 99 S C 1.065 175.675 174.600 0.016 0.000 1.030 99 S CA 0.487 58.697 58.200 0.017 0.000 0.999 99 S CB -1.770 61.438 63.200 0.014 0.000 0.844 99 S HN -0.074 nan 8.310 nan 0.000 0.459 100 V N 3.295 123.220 119.914 0.019 0.000 2.707 100 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 100 V C 0.877 176.981 176.094 0.017 0.000 1.002 100 V CA 0.362 62.672 62.300 0.016 0.000 1.200 100 V CB -1.882 29.955 31.823 0.023 0.000 0.854 100 V HN 0.699 nan 8.190 nan 0.000 0.462 101 A N 4.746 127.571 122.820 0.009 0.000 2.256 101 A HA 0.978 5.298 4.320 -0.000 0.000 0.318 101 A C 0.741 178.329 177.584 0.006 0.000 1.103 101 A CA 0.239 52.282 52.037 0.010 0.000 0.860 101 A CB 1.136 20.140 19.000 0.006 0.000 1.182 101 A HN 2.128 nan 8.150 nan 0.000 0.501 102 G N -0.442 108.365 108.800 0.010 0.000 2.526 102 G HA2 0.080 4.040 3.960 -0.000 0.000 0.250 102 G HA3 0.080 4.040 3.960 -0.000 0.000 0.250 102 G C -0.348 174.569 174.900 0.028 0.000 1.289 102 G CA -0.034 45.072 45.100 0.010 0.000 0.947 102 G HN 1.057 nan 8.290 nan 0.000 0.517 103 R N -0.377 120.148 120.500 0.041 0.000 2.534 103 R HA 0.661 5.001 4.340 -0.000 0.000 0.301 103 R C -0.463 175.900 176.300 0.106 0.000 0.961 103 R CA -0.943 55.205 56.100 0.080 0.000 0.871 103 R CB 0.745 31.110 30.300 0.108 0.000 1.170 103 R HN 0.498 nan 8.270 nan 0.000 0.446 104 I N 3.444 124.083 120.570 0.115 0.000 2.530 104 I HA 0.457 4.627 4.170 -0.000 0.000 0.297 104 I C -0.344 175.892 176.117 0.198 0.000 1.011 104 I CA -0.782 60.605 61.300 0.145 0.000 1.107 104 I CB 1.702 39.767 38.000 0.107 0.000 1.285 104 I HN 0.596 nan 8.210 nan 0.000 0.436 105 K N 3.572 124.139 120.400 0.278 0.000 2.469 105 K HA 0.912 5.232 4.320 -0.000 0.000 0.254 105 K C -1.185 175.715 176.600 0.501 0.000 0.939 105 K CA -0.726 55.749 56.287 0.313 0.000 0.812 105 K CB 3.276 35.844 32.500 0.112 0.000 1.301 105 K HN 0.786 nan 8.250 nan 0.000 0.433 106 A N 0.815 123.939 122.820 0.507 0.000 2.594 106 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 106 A C -1.238 176.492 177.584 0.243 0.000 1.105 106 A CA -0.694 51.577 52.037 0.390 0.000 0.694 106 A CB 1.007 20.148 19.000 0.234 0.000 1.291 106 A HN 1.041 nan 8.150 nan 0.000 0.410 107 C N -1.353 117.996 119.300 0.082 0.000 3.259 107 C HA 0.797 5.257 4.460 -0.000 0.000 0.344 107 C C -1.468 173.570 174.990 0.081 0.000 1.401 107 C CA -0.668 58.410 59.018 0.100 0.000 1.219 107 C CB 0.649 28.346 27.740 -0.072 0.000 1.521 107 C HN 1.094 nan 8.230 nan 0.000 0.455 108 V N 1.656 121.628 119.914 0.097 0.000 2.444 108 V HA 0.907 5.027 4.120 -0.000 0.000 0.294 108 V C 0.469 176.597 176.094 0.057 0.000 1.022 108 V CA 0.768 63.037 62.300 -0.052 0.000 0.850 108 V CB 0.952 32.587 31.823 -0.312 0.000 0.992 108 V HN 1.712 nan 8.190 nan 0.000 0.426 109 A N 3.873 126.775 122.820 0.138 0.000 2.581 109 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 109 A C -0.724 176.976 177.584 0.194 0.000 1.119 109 A CA -0.822 51.322 52.037 0.179 0.000 0.670 109 A CB 1.167 20.228 19.000 0.102 0.000 1.280 109 A HN 0.692 nan 8.150 nan 0.000 0.425 110 E N 0.825 121.117 120.200 0.153 0.000 2.392 110 E HA 0.206 4.556 4.350 -0.000 0.000 0.259 110 E C -0.682 176.020 176.600 0.170 0.000 1.108 110 E CA -0.394 56.079 56.400 0.122 0.000 0.916 110 E CB 0.419 30.172 29.700 0.088 0.000 0.989 110 E HN 0.432 nan 8.360 nan 0.000 0.432 111 K N 1.880 122.363 120.400 0.137 0.000 2.504 111 K HA -0.124 4.196 4.320 -0.000 0.000 0.278 111 K C -0.139 176.550 176.600 0.148 0.000 1.025 111 K CA 0.655 57.047 56.287 0.175 0.000 1.093 111 K CB 0.193 32.748 32.500 0.091 0.000 0.873 111 K HN 0.255 nan 8.250 nan 0.000 0.483 112 Q N 1.564 121.479 119.800 0.192 0.000 2.266 112 Q HA 0.387 4.726 4.340 -0.000 0.000 0.261 112 Q C 0.387 176.417 176.000 0.049 0.000 0.985 112 Q CA -0.025 55.797 55.803 0.032 0.000 0.873 112 Q CB 1.824 30.447 28.738 -0.192 0.000 1.306 112 Q HN 0.653 nan 8.270 nan 0.000 0.447 113 A N 2.661 125.492 122.820 0.019 0.000 1.898 113 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 113 A C 0.411 178.011 177.584 0.027 0.000 1.181 113 A CA 1.237 53.289 52.037 0.026 0.000 0.620 113 A CB 0.029 19.038 19.000 0.014 0.000 0.819 113 A HN 0.574 nan 8.150 nan 0.000 0.442 114 Q N -1.822 117.979 119.800 0.002 0.000 2.357 114 Q HA 0.689 5.029 4.340 -0.000 0.000 0.266 114 Q C 0.573 176.553 176.000 -0.034 0.000 1.021 114 Q CA 0.297 56.103 55.803 0.006 0.000 0.784 114 Q CB 1.506 30.245 28.738 0.003 0.000 1.243 114 Q HN 0.299 nan 8.270 nan 0.000 0.465 115 A N 3.880 126.720 122.820 0.033 0.000 1.869 115 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 115 A C 1.551 179.126 177.584 -0.016 0.000 1.203 115 A CA 1.888 53.941 52.037 0.027 0.000 0.638 115 A CB -0.495 18.662 19.000 0.262 0.000 0.831 115 A HN 0.867 nan 8.150 nan 0.000 0.450 116 E N -0.503 119.757 120.200 0.100 0.000 2.136 116 E HA -0.311 4.039 4.350 -0.000 0.000 0.208 116 E C 2.270 178.939 176.600 0.115 0.000 1.035 116 E CA 1.603 58.082 56.400 0.131 0.000 0.838 116 E CB -0.620 29.121 29.700 0.068 0.000 0.748 116 E HN 0.635 nan 8.360 nan 0.000 0.459 117 A N 1.152 123.975 122.820 0.005 0.000 2.076 117 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 117 A C 2.392 179.928 177.584 -0.081 0.000 1.160 117 A CA 1.757 53.779 52.037 -0.025 0.000 0.653 117 A CB -0.470 18.502 19.000 -0.047 0.000 0.801 117 A HN 0.302 nan 8.150 nan 0.000 0.455 118 A N -0.411 122.257 122.820 -0.253 0.000 1.892 118 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 118 A C 1.804 179.237 177.584 -0.253 0.000 1.188 118 A CA 1.705 53.478 52.037 -0.439 0.000 0.631 118 A CB -0.913 17.466 19.000 -1.035 0.000 0.822 118 A HN 0.537 nan 8.150 nan 0.000 0.447 119 F N 0.079 119.969 119.950 -0.100 0.000 2.494 119 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 119 F C 2.521 178.296 175.800 -0.042 0.000 1.106 119 F CA 1.462 59.436 58.000 -0.043 0.000 1.452 119 F CB -0.254 38.707 39.000 -0.065 0.000 1.085 119 F HN 0.347 nan 8.300 nan 0.000 0.569 120 Q N -0.479 119.377 119.800 0.094 0.000 2.398 120 Q HA 0.009 4.349 4.340 -0.000 0.000 0.204 120 Q C 1.911 177.922 176.000 0.019 0.000 0.932 120 Q CA 1.115 56.946 55.803 0.046 0.000 0.916 120 Q CB 0.353 29.105 28.738 0.022 0.000 1.024 120 Q HN 0.500 nan 8.270 nan 0.000 0.504 121 V N -4.397 115.518 119.914 0.001 0.000 3.612 121 V HA 0.432 4.552 4.120 -0.000 0.000 0.268 121 V C 0.810 176.910 176.094 0.010 0.000 1.365 121 V CA -0.121 62.178 62.300 -0.002 0.000 1.044 121 V CB -0.045 31.769 31.823 -0.014 0.000 0.820 121 V HN 0.052 nan 8.190 nan 0.000 0.444 122 A N 1.067 123.894 122.820 0.012 0.000 2.540 122 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 122 A C 0.895 178.530 177.584 0.084 0.000 1.061 122 A CA 0.118 52.199 52.037 0.072 0.000 0.758 122 A CB -0.032 18.998 19.000 0.050 0.000 0.991 122 A HN 0.537 nan 8.150 nan 0.000 0.502 123 L N 0.901 122.201 121.223 0.129 0.000 2.599 123 L HA 0.276 4.616 4.340 -0.000 0.000 0.230 123 L C 0.931 177.747 176.870 -0.091 0.000 1.141 123 L CA 0.838 55.693 54.840 0.025 0.000 0.877 123 L CB -0.780 41.285 42.059 0.009 0.000 1.009 123 L HN 0.857 nan 8.230 nan 0.000 0.447 124 A N -0.603 122.157 122.820 -0.101 0.000 2.594 124 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 124 A C -1.362 176.176 177.584 -0.076 0.000 1.056 124 A CA -0.423 51.457 52.037 -0.261 0.000 0.693 124 A CB 1.480 20.027 19.000 -0.753 0.000 1.278 124 A HN -0.203 nan 8.150 nan 0.000 0.408 125 V N 0.773 120.681 119.914 -0.010 0.000 2.686 125 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 125 V C 0.402 176.565 176.094 0.116 0.000 1.065 125 V CA -0.214 62.157 62.300 0.120 0.000 0.894 125 V CB 1.806 33.754 31.823 0.208 0.000 1.004 125 V HN 1.773 nan 8.190 nan 0.000 0.424 126 A N 2.757 125.678 122.820 0.169 0.000 2.302 126 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 126 A C -0.401 177.288 177.584 0.174 0.000 1.235 126 A CA -0.039 52.094 52.037 0.160 0.000 0.876 126 A CB 0.176 19.289 19.000 0.189 0.000 1.133 126 A HN 0.782 nan 8.150 nan 0.000 0.533 127 D N 2.273 122.751 120.400 0.129 0.000 2.549 127 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 127 D C 1.237 177.595 176.300 0.096 0.000 1.153 127 D CA 0.213 54.282 54.000 0.115 0.000 0.861 127 D CB 1.667 42.516 40.800 0.082 0.000 1.207 127 D HN 0.416 nan 8.370 nan 0.000 0.543 128 S N 1.819 117.581 115.700 0.103 0.000 2.465 128 S HA -0.187 4.283 4.470 -0.000 0.000 0.241 128 S C 1.614 176.252 174.600 0.063 0.000 1.000 128 S CA 1.347 59.599 58.200 0.087 0.000 0.964 128 S CB -0.252 63.001 63.200 0.088 0.000 0.763 128 S HN 0.378 nan 8.310 nan 0.000 0.512 129 S N 0.424 116.157 115.700 0.056 0.000 2.528 129 S HA 0.224 4.694 4.470 -0.000 0.000 0.219 129 S C 0.714 175.332 174.600 0.030 0.000 0.985 129 S CA -0.455 57.769 58.200 0.039 0.000 0.914 129 S CB -0.120 63.100 63.200 0.033 0.000 0.776 129 S HN 0.286 nan 8.310 nan 0.000 0.526 130 K N 1.429 121.849 120.400 0.033 0.000 2.127 130 K HA 0.339 4.659 4.320 -0.000 0.000 0.240 130 K C 1.029 177.640 176.600 0.018 0.000 1.024 130 K CA -0.582 55.719 56.287 0.022 0.000 0.918 130 K CB 0.318 32.832 32.500 0.023 0.000 1.108 130 K HN 0.025 nan 8.250 nan 0.000 0.485 131 E N 0.413 120.618 120.200 0.008 0.000 2.051 131 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 131 E C 0.195 176.795 176.600 -0.001 0.000 0.991 131 E CA 1.017 57.418 56.400 0.001 0.000 0.799 131 E CB 0.141 29.837 29.700 -0.007 0.000 0.748 131 E HN 0.211 nan 8.360 nan 0.000 0.449 132 V N 2.019 121.932 119.914 -0.002 0.000 2.328 132 V HA 0.133 4.253 4.120 -0.000 0.000 0.278 132 V C 0.203 176.310 176.094 0.022 0.000 1.021 132 V CA -0.414 61.883 62.300 -0.006 0.000 0.838 132 V CB 1.729 33.540 31.823 -0.021 0.000 0.999 132 V HN -0.176 nan 8.190 nan 0.000 0.447 133 V N 5.008 124.949 119.914 0.045 0.000 2.096 133 V HA 0.698 4.818 4.120 -0.000 0.000 0.259 133 V C 0.604 176.780 176.094 0.137 0.000 1.420 133 V CA 0.300 62.656 62.300 0.093 0.000 1.336 133 V CB -0.246 31.648 31.823 0.119 0.000 1.394 133 V HN 0.988 nan 8.190 nan 0.000 0.494 134 A N 2.460 125.343 122.820 0.104 0.000 2.609 134 A HA 0.976 5.296 4.320 -0.000 0.000 0.291 134 A C -0.762 176.864 177.584 0.071 0.000 1.096 134 A CA -0.234 51.884 52.037 0.135 0.000 0.684 134 A CB 1.885 20.942 19.000 0.094 0.000 1.282 134 A HN 0.974 nan 8.150 nan 0.000 0.412 135 A N 0.608 123.473 122.820 0.075 0.000 2.357 135 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 135 A C -0.767 176.736 177.584 -0.135 0.000 1.121 135 A CA -0.341 51.647 52.037 -0.082 0.000 0.742 135 A CB 0.815 19.786 19.000 -0.048 0.000 1.181 135 A HN 1.535 nan 8.150 nan 0.000 0.454 136 M N 3.436 122.896 119.600 -0.233 0.000 2.047 136 M HA 0.521 5.001 4.480 -0.000 0.000 0.342 136 M C -1.977 174.164 176.300 -0.265 0.000 1.058 136 M CA -0.527 54.692 55.300 -0.134 0.000 0.991 136 M CB -0.119 32.440 32.600 -0.069 0.000 1.474 136 M HN 0.492 nan 8.290 nan 0.000 0.419 137 Y N 4.185 124.510 120.300 0.042 0.000 2.600 137 Y HA 0.240 4.790 4.550 -0.000 0.000 0.351 137 Y C 1.578 177.457 175.900 -0.036 0.000 1.042 137 Y CA -0.025 58.060 58.100 -0.026 0.000 1.333 137 Y CB 0.014 38.468 38.460 -0.010 0.000 1.172 137 Y HN 0.718 nan 8.280 nan 0.000 0.517 138 T N 0.705 115.260 114.554 0.001 0.000 2.777 138 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 138 T C 0.836 175.532 174.700 -0.007 0.000 1.040 138 T CA 1.817 63.914 62.100 -0.005 0.000 1.141 138 T CB 0.022 68.868 68.868 -0.037 0.000 0.868 138 T HN 0.646 nan 8.240 nan 0.000 0.444 139 D N -0.734 119.643 120.400 -0.038 0.000 2.510 139 D HA 0.322 4.962 4.640 -0.000 0.000 0.234 139 D C 1.987 178.212 176.300 -0.126 0.000 1.178 139 D CA 0.323 54.292 54.000 -0.051 0.000 0.816 139 D CB 0.154 40.927 40.800 -0.044 0.000 1.143 139 D HN 0.272 nan 8.370 nan 0.000 0.526 140 A N 0.839 123.504 122.820 -0.258 0.000 1.971 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.222 140 A C 1.349 178.487 177.584 -0.744 0.000 1.182 140 A CA 1.482 53.155 52.037 -0.607 0.000 0.649 140 A CB -0.725 17.700 19.000 -0.958 0.000 0.818 140 A HN 0.263 nan 8.150 nan 0.000 0.458 141 F N -1.840 118.141 119.950 0.051 0.000 2.724 141 F HA 0.301 4.828 4.527 -0.000 0.000 0.310 141 F C 0.697 176.527 175.800 0.049 0.000 1.107 141 F CA -0.695 57.323 58.000 0.030 0.000 1.218 141 F CB 0.290 39.293 39.000 0.005 0.000 1.042 141 F HN -0.005 nan 8.300 nan 0.000 0.540 142 R N 1.227 121.809 120.500 0.137 0.000 2.522 142 R HA 0.375 4.715 4.340 -0.000 0.000 0.284 142 R C 1.240 177.607 176.300 0.111 0.000 1.032 142 R CA 1.423 57.591 56.100 0.114 0.000 1.049 142 R CB 0.288 30.618 30.300 0.049 0.000 0.956 142 R HN 0.518 nan 8.270 nan 0.000 0.422 143 G N 2.347 111.225 108.800 0.129 0.000 2.345 143 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 143 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 143 G C 0.289 175.254 174.900 0.108 0.000 1.058 143 G CA 0.054 45.220 45.100 0.109 0.000 0.632 143 G HN 0.952 nan 8.290 nan 0.000 0.508 144 A N 0.148 123.045 122.820 0.129 0.000 2.307 144 A HA 0.713 5.033 4.320 -0.000 0.000 0.271 144 A C 0.978 178.619 177.584 0.094 0.000 1.188 144 A CA 1.836 53.939 52.037 0.110 0.000 0.810 144 A CB -0.047 19.037 19.000 0.140 0.000 1.123 144 A HN 2.047 nan 8.150 nan 0.000 0.509 145 T N -2.607 111.982 114.554 0.059 0.000 2.901 145 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 145 T C -0.071 174.637 174.700 0.013 0.000 1.084 145 T CA -0.829 61.293 62.100 0.038 0.000 1.008 145 T CB 0.389 69.262 68.868 0.009 0.000 1.170 145 T HN 0.519 nan 8.240 nan 0.000 0.509 146 L N 1.124 122.341 121.223 -0.010 0.000 2.472 146 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 146 L C 2.050 178.889 176.870 -0.051 0.000 1.254 146 L CA 0.962 55.782 54.840 -0.032 0.000 0.823 146 L CB -0.585 41.416 42.059 -0.096 0.000 1.096 146 L HN 1.243 nan 8.230 nan 0.000 0.521 147 G N -0.035 108.727 108.800 -0.064 0.000 2.640 147 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.226 147 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.226 147 G C 0.719 175.586 174.900 -0.055 0.000 1.222 147 G CA 0.510 45.569 45.100 -0.069 0.000 0.729 147 G HN 0.703 nan 8.290 nan 0.000 0.516 148 D N 1.027 121.402 120.400 -0.041 0.000 2.178 148 D HA 0.047 4.687 4.640 -0.000 0.000 0.201 148 D C 2.586 178.845 176.300 -0.069 0.000 0.980 148 D CA 1.091 55.070 54.000 -0.036 0.000 0.842 148 D CB -0.268 40.526 40.800 -0.009 0.000 0.948 148 D HN 0.505 nan 8.370 nan 0.000 0.472 149 L N 0.066 121.237 121.223 -0.087 0.000 2.265 149 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 149 L C 2.063 178.874 176.870 -0.099 0.000 1.117 149 L CA 0.506 55.265 54.840 -0.135 0.000 0.782 149 L CB -0.368 41.645 42.059 -0.076 0.000 0.914 149 L HN 0.136 nan 8.230 nan 0.000 0.441 150 L N -0.251 120.928 121.223 -0.073 0.000 2.201 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 150 L C 1.781 178.613 176.870 -0.065 0.000 1.105 150 L CA 0.784 55.583 54.840 -0.068 0.000 0.775 150 L CB -0.397 41.620 42.059 -0.070 0.000 0.913 150 L HN 0.363 nan 8.230 nan 0.000 0.440 151 N N -0.270 118.394 118.700 -0.060 0.000 2.398 151 N HA 0.153 4.893 4.740 -0.000 0.000 0.188 151 N C 0.360 175.842 175.510 -0.046 0.000 1.122 151 N CA 0.391 53.416 53.050 -0.043 0.000 0.866 151 N CB 0.395 38.867 38.487 -0.025 0.000 0.970 151 N HN 0.275 nan 8.380 nan 0.000 0.462 152 L N 0.231 121.402 121.223 -0.087 0.000 2.376 152 L HA 0.383 4.723 4.340 -0.000 0.000 0.267 152 L C 0.357 177.156 176.870 -0.119 0.000 1.035 152 L CA -0.660 54.118 54.840 -0.103 0.000 0.800 152 L CB 1.023 42.946 42.059 -0.227 0.000 1.290 152 L HN -0.106 nan 8.230 nan 0.000 0.462 153 Q N 0.721 120.437 119.800 -0.139 0.000 2.456 153 Q HA 0.543 4.883 4.340 -0.000 0.000 0.284 153 Q C -1.388 174.401 176.000 -0.352 0.000 1.061 153 Q CA -0.690 54.938 55.803 -0.292 0.000 0.799 153 Q CB 3.337 31.783 28.738 -0.487 0.000 1.445 153 Q HN 0.466 nan 8.270 nan 0.000 0.411 154 I N 2.161 122.488 120.570 -0.405 0.000 2.359 154 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 154 I C -1.107 174.794 176.117 -0.360 0.000 1.018 154 I CA -0.563 60.575 61.300 -0.270 0.000 1.173 154 I CB 0.534 38.443 38.000 -0.152 0.000 1.326 154 I HN 0.440 nan 8.210 nan 0.000 0.462 155 Y N 6.476 126.745 120.300 -0.051 0.000 2.316 155 Y HA 0.437 4.987 4.550 -0.000 0.000 0.331 155 Y C -0.150 175.840 175.900 0.150 0.000 1.083 155 Y CA -0.587 57.523 58.100 0.015 0.000 1.206 155 Y CB 1.151 39.548 38.460 -0.104 0.000 1.195 155 Y HN 0.382 nan 8.280 nan 0.000 0.497 156 L N 5.785 127.218 121.223 0.350 0.000 2.372 156 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 156 L C -1.667 175.433 176.870 0.384 0.000 0.989 156 L CA -1.057 53.991 54.840 0.347 0.000 0.841 156 L CB 0.648 42.802 42.059 0.158 0.000 1.225 156 L HN 0.594 nan 8.230 nan 0.000 0.414 157 Y N 4.629 125.094 120.300 0.276 0.000 2.457 157 Y HA 0.851 5.401 4.550 -0.000 0.000 0.333 157 Y C -0.698 175.217 175.900 0.025 0.000 1.119 157 Y CA -0.365 57.782 58.100 0.077 0.000 1.143 157 Y CB 1.836 40.191 38.460 -0.175 0.000 1.230 157 Y HN 0.801 nan 8.280 nan 0.000 0.469 158 A N 2.470 124.752 122.820 -0.898 0.000 2.427 158 A HA 0.422 4.742 4.320 -0.000 0.000 0.298 158 A C 0.157 177.173 177.584 -0.945 0.000 1.036 158 A CA -0.164 51.499 52.037 -0.623 0.000 0.701 158 A CB 0.905 19.740 19.000 -0.275 0.000 1.250 158 A HN 1.019 nan 8.150 nan 0.000 0.412 159 S N 1.088 116.509 115.700 -0.465 0.000 2.489 159 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 159 S C 0.378 174.889 174.600 -0.149 0.000 0.995 159 S CA 0.932 59.001 58.200 -0.218 0.000 0.934 159 S CB -0.180 63.050 63.200 0.051 0.000 0.771 159 S HN 0.738 nan 8.310 nan 0.000 0.522 160 E N 0.001 120.113 120.200 -0.146 0.000 2.433 160 E HA 0.664 5.013 4.350 -0.000 0.000 0.273 160 E C -1.147 175.396 176.600 -0.095 0.000 0.950 160 E CA -1.155 55.191 56.400 -0.090 0.000 0.796 160 E CB 1.813 31.484 29.700 -0.048 0.000 1.330 160 E HN 0.225 nan 8.360 nan 0.000 0.455 161 A N 0.957 123.739 122.820 -0.064 0.000 2.520 161 A HA 0.339 4.659 4.320 -0.000 0.000 0.245 161 A C -0.317 177.241 177.584 -0.044 0.000 1.072 161 A CA 0.012 52.017 52.037 -0.054 0.000 0.761 161 A CB 0.058 19.037 19.000 -0.035 0.000 1.004 161 A HN 0.240 nan 8.150 nan 0.000 0.499 162 V N 5.851 125.739 119.914 -0.043 0.000 2.525 162 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 162 V C -2.291 173.790 176.094 -0.021 0.000 1.034 162 V CA -1.388 60.894 62.300 -0.030 0.000 0.863 162 V CB 1.830 33.633 31.823 -0.033 0.000 0.999 162 V HN 0.818 nan 8.190 nan 0.000 0.423 163 P HA 0.147 nan 4.420 nan 0.000 0.270 163 P C -0.269 177.024 177.300 -0.011 0.000 1.221 163 P CA 0.171 63.265 63.100 -0.011 0.000 0.788 163 P CB 0.496 32.192 31.700 -0.006 0.000 0.904 164 A N 1.987 124.801 122.820 -0.010 0.000 2.332 164 A HA 0.300 4.619 4.320 -0.000 0.000 0.258 164 A C 0.665 178.242 177.584 -0.011 0.000 1.087 164 A CA -0.047 51.984 52.037 -0.011 0.000 0.802 164 A CB -0.174 18.820 19.000 -0.011 0.000 1.042 164 A HN 0.614 nan 8.150 nan 0.000 0.489 165 K N -1.400 118.992 120.400 -0.015 0.000 3.529 165 K HA -0.249 4.071 4.320 -0.000 0.000 0.313 165 K C 1.023 177.616 176.600 -0.012 0.000 1.316 165 K CA 1.573 57.850 56.287 -0.016 0.000 0.988 165 K CB -2.377 30.116 32.500 -0.011 0.000 1.252 165 K HN 1.263 nan 8.250 nan 0.000 0.438 166 A N 0.512 123.328 122.820 -0.007 0.000 2.206 166 A HA 0.255 4.575 4.320 -0.000 0.000 0.211 166 A C 0.673 178.260 177.584 0.004 0.000 1.158 166 A CA 0.810 52.847 52.037 0.001 0.000 0.761 166 A CB 0.504 19.505 19.000 0.002 0.000 0.801 166 A HN 0.035 nan 8.150 nan 0.000 0.473 167 V N 0.473 120.382 119.914 -0.008 0.000 2.569 167 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 167 V C -0.921 175.140 176.094 -0.054 0.000 1.044 167 V CA -0.599 61.695 62.300 -0.010 0.000 0.874 167 V CB 1.936 33.761 31.823 0.003 0.000 1.002 167 V HN 0.007 nan 8.190 nan 0.000 0.424 168 V N 5.658 125.519 119.914 -0.088 0.000 2.398 168 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 168 V C -0.107 175.782 176.094 -0.342 0.000 1.026 168 V CA -0.636 61.526 62.300 -0.230 0.000 0.868 168 V CB 1.918 33.568 31.823 -0.290 0.000 0.982 168 V HN 0.587 nan 8.190 nan 0.000 0.443 169 V N 5.424 125.121 119.914 -0.360 0.000 2.333 169 V HA 0.343 4.463 4.120 -0.000 0.000 0.274 169 V C 0.055 175.815 176.094 -0.557 0.000 1.028 169 V CA -0.611 61.482 62.300 -0.345 0.000 0.851 169 V CB 0.427 32.139 31.823 -0.185 0.000 1.000 169 V HN 0.779 nan 8.190 nan 0.000 0.456 170 H N 4.794 123.487 119.070 -0.629 0.000 2.502 170 H HA 0.520 5.076 4.556 -0.000 0.000 0.327 170 H C -0.726 174.241 175.328 -0.601 0.000 1.099 170 H CA -0.521 55.045 56.048 -0.803 0.000 1.323 170 H CB 2.323 31.063 29.762 -1.704 0.000 1.450 170 H HN 0.361 nan 8.280 nan 0.000 0.502 171 L N 2.850 123.784 121.223 -0.482 0.000 2.410 171 L HA 0.285 4.625 4.340 -0.000 0.000 0.270 171 L C -0.624 175.918 176.870 -0.546 0.000 0.983 171 L CA -0.334 54.175 54.840 -0.551 0.000 0.822 171 L CB 1.836 43.367 42.059 -0.882 0.000 1.285 171 L HN 0.625 nan 8.230 nan 0.000 0.409 172 E N 4.138 124.178 120.200 -0.267 0.000 2.244 172 E HA 0.528 4.878 4.350 -0.000 0.000 0.260 172 E C -1.469 175.086 176.600 -0.074 0.000 0.884 172 E CA -0.626 55.697 56.400 -0.129 0.000 0.777 172 E CB 2.384 32.120 29.700 0.060 0.000 1.197 172 E HN 0.311 nan 8.360 nan 0.000 0.416 173 V N 2.710 122.596 119.914 -0.046 0.000 2.417 173 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 173 V C 0.038 176.198 176.094 0.111 0.000 1.024 173 V CA -0.772 61.580 62.300 0.087 0.000 0.861 173 V CB 1.561 33.504 31.823 0.201 0.000 0.985 173 V HN 0.662 nan 8.190 nan 0.000 0.436 174 E N 5.133 125.392 120.200 0.099 0.000 2.167 174 E HA 0.491 4.841 4.350 -0.000 0.000 0.284 174 E C -0.884 175.838 176.600 0.203 0.000 1.016 174 E CA -0.402 56.032 56.400 0.056 0.000 0.817 174 E CB 0.703 30.426 29.700 0.038 0.000 1.080 174 E HN 0.981 nan 8.360 nan 0.000 0.397 175 H N 0.362 119.624 119.070 0.320 0.000 2.977 175 H HA 0.415 4.971 4.556 -0.000 0.000 0.350 175 H C -0.965 174.434 175.328 0.119 0.000 1.238 175 H CA -1.007 55.230 56.048 0.315 0.000 1.124 175 H CB 0.286 30.140 29.762 0.152 0.000 1.866 175 H HN 0.152 nan 8.280 nan 0.000 0.550 176 V N 1.421 121.297 119.914 -0.064 0.000 2.673 176 V HA 0.037 4.157 4.120 -0.000 0.000 0.303 176 V C 1.037 177.112 176.094 -0.031 0.000 1.046 176 V CA -0.074 61.913 62.300 -0.522 0.000 1.126 176 V CB 0.215 31.749 31.823 -0.482 0.000 0.934 176 V HN 0.703 nan 8.190 nan 0.000 0.487 177 R N 6.504 126.929 120.500 -0.124 0.000 2.421 177 R HA 0.169 4.509 4.340 -0.000 0.000 0.305 177 R C -2.014 174.210 176.300 -0.125 0.000 1.039 177 R CA -1.185 54.892 56.100 -0.039 0.000 1.003 177 R CB 0.501 30.765 30.300 -0.060 0.000 0.959 177 R HN 0.575 nan 8.270 nan 0.000 0.427 178 P HA -0.009 nan 4.420 nan 0.000 0.270 178 P C -0.797 176.234 177.300 -0.449 0.000 1.223 178 P CA -0.116 62.858 63.100 -0.210 0.000 0.785 178 P CB 0.678 32.295 31.700 -0.138 0.000 0.923 179 T N -0.743 113.562 114.554 -0.414 0.000 2.907 179 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 179 T C 0.021 174.437 174.700 -0.473 0.000 1.004 179 T CA -0.547 61.209 62.100 -0.574 0.000 1.063 179 T CB 0.253 68.965 68.868 -0.261 0.000 0.992 179 T HN 0.230 nan 8.240 nan 0.000 0.483 180 F N -0.503 119.439 119.950 -0.014 0.000 2.523 180 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 180 F C 0.257 176.041 175.800 -0.027 0.000 1.061 180 F CA -2.096 55.889 58.000 -0.024 0.000 0.967 180 F CB 0.229 39.206 39.000 -0.038 0.000 1.218 180 F HN 0.372 nan 8.300 nan 0.000 0.480 181 D N 1.122 121.636 120.400 0.189 0.000 2.371 181 D HA 0.096 4.736 4.640 -0.000 0.000 0.256 181 D C 0.040 176.344 176.300 0.005 0.000 1.193 181 D CA 0.292 54.352 54.000 0.100 0.000 0.881 181 D CB 0.706 41.538 40.800 0.052 0.000 1.143 181 D HN 0.507 nan 8.370 nan 0.000 0.473 182 D N 2.846 123.234 120.400 -0.020 0.000 2.398 182 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 182 D C -0.214 175.711 176.300 -0.625 0.000 1.094 182 D CA 0.132 53.930 54.000 -0.336 0.000 0.839 182 D CB 0.411 40.944 40.800 -0.444 0.000 0.963 182 D HN 0.273 nan 8.370 nan 0.000 0.506 183 F N -0.213 119.680 119.950 -0.095 0.000 2.565 183 F HA 0.384 4.911 4.527 -0.000 0.000 0.313 183 F C 0.272 176.022 175.800 -0.084 0.000 1.091 183 F CA -1.158 56.807 58.000 -0.058 0.000 0.915 183 F CB 1.242 40.253 39.000 0.019 0.000 1.208 183 F HN -0.317 nan 8.300 nan 0.000 0.453 184 F N 0.428 120.486 119.950 0.180 0.000 2.399 184 F HA 0.300 4.827 4.527 -0.000 0.000 0.313 184 F C 1.101 176.968 175.800 0.111 0.000 1.202 184 F CA -0.156 57.901 58.000 0.095 0.000 1.192 184 F CB 0.714 39.735 39.000 0.036 0.000 1.256 184 F HN 0.296 nan 8.300 nan 0.000 0.558 185 T N 3.948 118.687 114.554 0.307 0.000 2.888 185 T HA 0.084 4.434 4.350 -0.000 0.000 0.301 185 T C -2.024 172.778 174.700 0.170 0.000 1.001 185 T CA -0.830 61.380 62.100 0.183 0.000 1.147 185 T CB 0.341 69.292 68.868 0.139 0.000 0.931 185 T HN 0.276 nan 8.240 nan 0.000 0.541 186 P HA 0.091 nan 4.420 nan 0.000 0.235 186 P C 0.602 177.970 177.300 0.114 0.000 1.670 186 P CA 0.097 63.268 63.100 0.117 0.000 1.017 186 P CB -0.026 31.717 31.700 0.071 0.000 1.945 187 V N 0.988 120.987 119.914 0.141 0.000 2.725 187 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 187 V C 0.986 177.215 176.094 0.226 0.000 1.058 187 V CA 0.835 63.227 62.300 0.154 0.000 1.080 187 V CB -0.826 31.087 31.823 0.149 0.000 0.713 187 V HN 0.174 nan 8.190 nan 0.000 0.465 188 Y N 3.098 123.396 120.300 -0.005 0.000 3.057 188 Y HA 0.314 4.864 4.550 -0.000 0.000 0.389 188 Y C 0.888 176.787 175.900 -0.001 0.000 1.049 188 Y CA -0.548 57.543 58.100 -0.014 0.000 1.876 188 Y CB -1.305 37.135 38.460 -0.034 0.000 1.918 188 Y HN 0.271 nan 8.280 nan 0.000 0.446 189 R N 0.000 120.534 120.500 0.057 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.113 56.100 0.021 0.000 0.921 189 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535