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_2 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 0.000 177.577 177.584 -0.012 0.000 1.274 36 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 36 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 37 A N -0.669 122.143 122.820 -0.013 0.000 3.481 37 A HA 0.605 4.925 4.320 0.000 0.000 0.108 37 A C 1.235 178.810 177.584 -0.015 0.000 1.320 37 A CA 1.001 53.029 52.037 -0.013 0.000 1.360 37 A CB -1.103 17.889 19.000 -0.014 0.000 1.110 37 A HN 2.044 nan 8.150 nan 0.000 0.505 38 G N -1.145 107.644 108.800 -0.018 0.000 3.462 38 G HA2 0.473 4.433 3.960 0.000 0.000 0.168 38 G HA3 0.473 4.433 3.960 0.000 0.000 0.168 38 G C 0.057 174.942 174.900 -0.025 0.000 1.220 38 G CA 1.609 46.697 45.100 -0.021 0.000 0.862 38 G HN 1.623 nan 8.290 nan 0.000 0.812 39 Q N -0.428 119.358 119.800 -0.024 0.000 2.238 39 Q HA -0.082 4.258 4.340 0.000 0.000 0.293 39 Q C 0.077 176.059 176.000 -0.031 0.000 1.068 39 Q CA 0.598 56.385 55.803 -0.027 0.000 0.653 39 Q CB -1.392 27.328 28.738 -0.030 0.000 0.781 39 Q HN 0.823 nan 8.270 nan 0.000 0.319 40 G N 3.924 112.707 108.800 -0.028 0.000 3.936 40 G HA2 0.361 4.321 3.960 0.000 0.000 0.296 40 G HA3 0.361 4.321 3.960 0.000 0.000 0.296 40 G C -0.395 174.488 174.900 -0.029 0.000 1.121 40 G CA -0.153 44.929 45.100 -0.029 0.000 0.899 40 G HN 0.250 nan 8.290 nan 0.000 0.542 41 K N 0.298 120.679 120.400 -0.031 0.000 2.427 41 K HA 0.677 4.997 4.320 0.000 0.000 0.252 41 K C -0.280 176.299 176.600 -0.036 0.000 0.931 41 K CA -0.706 55.564 56.287 -0.029 0.000 0.793 41 K CB 2.713 35.199 32.500 -0.023 0.000 1.211 41 K HN 0.116 nan 8.250 nan 0.000 0.426 42 A N 1.958 124.756 122.820 -0.036 0.000 2.287 42 A HA 0.404 4.725 4.320 0.000 0.000 0.273 42 A C -0.303 177.261 177.584 -0.034 0.000 1.091 42 A CA -0.515 51.497 52.037 -0.043 0.000 0.817 42 A CB 0.210 19.184 19.000 -0.043 0.000 1.069 42 A HN 0.749 nan 8.150 nan 0.000 0.492 43 I N 0.394 120.943 120.570 -0.036 0.000 2.452 43 I HA 0.282 4.452 4.170 0.000 0.000 0.287 43 I C 0.313 176.417 176.117 -0.021 0.000 1.079 43 I CA 0.053 61.335 61.300 -0.029 0.000 1.387 43 I CB 0.152 38.133 38.000 -0.032 0.000 1.404 43 I HN 0.570 nan 8.210 nan 0.000 0.522 44 K N 6.412 126.802 120.400 -0.017 0.000 2.174 44 K HA 0.679 4.999 4.320 0.000 0.000 0.275 44 K C -0.182 176.410 176.600 -0.013 0.000 1.015 44 K CA -0.602 55.679 56.287 -0.010 0.000 0.933 44 K CB 0.994 33.491 32.500 -0.005 0.000 1.025 44 K HN 0.850 nan 8.250 nan 0.000 0.463 45 A N 4.348 127.166 122.820 -0.003 0.000 2.466 45 A HA 0.187 4.507 4.320 0.000 0.000 0.238 45 A C 0.486 178.067 177.584 -0.006 0.000 1.074 45 A CA -0.417 51.617 52.037 -0.005 0.000 0.774 45 A CB -0.224 18.794 19.000 0.031 0.000 1.015 45 A HN 0.830 nan 8.150 nan 0.000 0.498 46 I N -0.516 120.020 120.570 -0.057 0.000 2.823 46 I HA 0.543 4.713 4.170 0.000 0.000 0.290 46 I C 0.726 176.902 176.117 0.098 0.000 1.091 46 I CA -0.611 60.665 61.300 -0.039 0.000 1.365 46 I CB 0.795 38.694 38.000 -0.168 0.000 1.427 46 I HN 0.736 nan 8.210 nan 0.000 0.583 47 A N 4.002 126.881 122.820 0.099 0.000 2.573 47 A HA 0.359 4.679 4.320 0.000 0.000 0.250 47 A C 1.352 179.074 177.584 0.229 0.000 1.049 47 A CA 0.722 52.838 52.037 0.131 0.000 0.767 47 A CB -1.123 17.930 19.000 0.089 0.000 0.965 47 A HN 1.800 nan 8.150 nan 0.000 0.514 48 G N 1.169 110.074 108.800 0.175 0.000 2.213 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 48 G C -0.003 174.916 174.900 0.032 0.000 0.991 48 G CA 0.470 45.630 45.100 0.101 0.000 0.629 48 G HN 0.843 nan 8.290 nan 0.000 0.517 49 Y N 1.261 121.565 120.300 0.007 0.000 2.534 49 Y HA 0.742 5.293 4.550 0.000 0.000 0.329 49 Y C 0.792 176.662 175.900 -0.049 0.000 1.154 49 Y CA -0.527 57.563 58.100 -0.017 0.000 1.192 49 Y CB 2.084 40.534 38.460 -0.017 0.000 1.275 49 Y HN 0.562 nan 8.280 nan 0.000 0.491 50 S N 0.055 115.768 115.700 0.022 0.000 2.685 50 S HA 0.788 5.258 4.470 0.000 0.000 0.282 50 S C -1.420 173.078 174.600 -0.171 0.000 1.159 50 S CA -0.915 57.258 58.200 -0.045 0.000 0.833 50 S CB 1.514 64.698 63.200 -0.026 0.000 1.151 50 S HN 0.466 nan 8.310 nan 0.000 0.485 51 I N 1.757 122.277 120.570 -0.082 0.000 2.389 51 I HA 0.388 4.558 4.170 0.000 0.000 0.288 51 I C -0.479 175.663 176.117 0.042 0.000 0.999 51 I CA -0.450 60.820 61.300 -0.051 0.000 1.129 51 I CB 2.046 40.055 38.000 0.015 0.000 1.288 51 I HN 0.570 nan 8.210 nan 0.000 0.444 52 S N 6.317 122.095 115.700 0.130 0.000 2.480 52 S HA 0.494 4.964 4.470 0.000 0.000 0.286 52 S C -0.464 174.329 174.600 0.323 0.000 1.180 52 S CA -0.796 57.599 58.200 0.325 0.000 1.075 52 S CB 1.013 64.557 63.200 0.573 0.000 0.996 52 S HN 0.435 nan 8.310 nan 0.000 0.487 53 K N 2.132 122.722 120.400 0.316 0.000 2.324 53 K HA 0.671 4.991 4.320 0.000 0.000 0.253 53 K C -1.102 175.724 176.600 0.376 0.000 0.932 53 K CA -0.803 55.616 56.287 0.220 0.000 0.799 53 K CB 1.975 34.580 32.500 0.175 0.000 1.154 53 K HN 0.755 nan 8.250 nan 0.000 0.425 54 W N 0.949 122.294 121.300 0.075 0.000 3.005 54 W HA 0.385 5.045 4.660 0.000 0.000 0.343 54 W C -1.392 175.108 176.519 -0.030 0.000 1.243 54 W CA -0.797 56.567 57.345 0.032 0.000 1.186 54 W CB 0.558 30.026 29.460 0.014 0.000 1.453 54 W HN 0.639 nan 8.180 nan 0.000 0.575 55 E N 1.534 121.837 120.200 0.171 0.000 2.404 55 E HA 0.887 5.237 4.350 0.000 0.000 0.264 55 E C -1.350 175.256 176.600 0.009 0.000 0.946 55 E CA -1.590 54.742 56.400 -0.114 0.000 0.806 55 E CB 2.253 31.755 29.700 -0.331 0.000 1.334 55 E HN 0.958 nan 8.360 nan 0.000 0.429 56 A N 0.687 123.428 122.820 -0.131 0.000 2.465 56 A HA 0.467 4.787 4.320 0.000 0.000 0.292 56 A C -0.939 176.575 177.584 -0.117 0.000 1.041 56 A CA -0.668 51.331 52.037 -0.065 0.000 0.718 56 A CB 1.974 20.959 19.000 -0.024 0.000 1.266 56 A HN 0.390 nan 8.150 nan 0.000 0.403 57 S N 0.971 116.624 115.700 -0.080 0.000 2.584 57 S HA 0.589 5.059 4.470 0.000 0.000 0.273 57 S C 0.894 175.460 174.600 -0.057 0.000 1.311 57 S CA 0.305 58.460 58.200 -0.076 0.000 1.034 57 S CB 0.431 63.600 63.200 -0.051 0.000 0.939 57 S HN 1.724 nan 8.310 nan 0.000 0.513 58 S N 3.424 119.093 115.700 -0.051 0.000 2.614 58 S HA 0.405 4.875 4.470 0.000 0.000 0.265 58 S C -0.701 173.884 174.600 -0.025 0.000 1.303 58 S CA -0.678 57.502 58.200 -0.034 0.000 1.000 58 S CB 0.495 63.680 63.200 -0.025 0.000 0.935 58 S HN 0.703 nan 8.310 nan 0.000 0.551 59 D N 0.688 121.077 120.400 -0.019 0.000 2.228 59 D HA 0.533 5.173 4.640 0.000 0.000 0.247 59 D C 0.292 176.584 176.300 -0.013 0.000 0.995 59 D CA -0.277 53.714 54.000 -0.015 0.000 0.903 59 D CB 1.682 42.474 40.800 -0.013 0.000 1.205 59 D HN 0.874 nan 8.370 nan 0.000 0.459 60 A N 1.405 124.217 122.820 -0.013 0.000 2.615 60 A HA 0.186 4.506 4.320 0.000 0.000 0.230 60 A C 0.139 177.713 177.584 -0.016 0.000 1.062 60 A CA 0.418 52.446 52.037 -0.015 0.000 0.758 60 A CB 0.058 19.050 19.000 -0.013 0.000 0.995 60 A HN 0.630 nan 8.150 nan 0.000 0.511 61 I N 1.436 121.991 120.570 -0.026 0.000 2.571 61 I HA 0.425 4.595 4.170 0.000 0.000 0.289 61 I C 0.261 176.345 176.117 -0.055 0.000 1.115 61 I CA -0.343 60.936 61.300 -0.036 0.000 1.045 61 I CB 2.032 40.007 38.000 -0.041 0.000 1.238 61 I HN 0.877 nan 8.210 nan 0.000 0.424 62 T N 4.210 118.733 114.554 -0.051 0.000 2.910 62 T HA 0.645 4.995 4.350 0.000 0.000 0.293 62 T C 0.623 175.266 174.700 -0.094 0.000 1.015 62 T CA -0.322 61.745 62.100 -0.056 0.000 1.094 62 T CB 1.370 70.218 68.868 -0.032 0.000 0.968 62 T HN 0.864 nan 8.240 nan 0.000 0.521 63 A N 3.051 125.817 122.820 -0.090 0.000 2.603 63 A HA 0.230 4.550 4.320 0.000 0.000 0.235 63 A C 1.344 178.851 177.584 -0.128 0.000 1.035 63 A CA 0.029 51.995 52.037 -0.118 0.000 0.755 63 A CB -0.468 18.491 19.000 -0.068 0.000 0.954 63 A HN 1.006 nan 8.150 nan 0.000 0.511 64 K N -1.538 118.725 120.400 -0.227 0.000 3.495 64 K HA -0.259 4.061 4.320 0.000 0.000 0.315 64 K C 0.567 177.133 176.600 -0.057 0.000 1.301 64 K CA 1.538 57.752 56.287 -0.121 0.000 0.985 64 K CB -2.810 29.718 32.500 0.045 0.000 1.244 64 K HN 1.612 nan 8.250 nan 0.000 0.433 65 A N 0.828 123.571 122.820 -0.129 0.000 2.296 65 A HA 0.538 4.858 4.320 0.000 0.000 0.264 65 A C 0.265 177.873 177.584 0.039 0.000 1.097 65 A CA 0.447 52.474 52.037 -0.016 0.000 0.811 65 A CB 0.518 19.504 19.000 -0.024 0.000 1.072 65 A HN 0.168 nan 8.150 nan 0.000 0.495 66 T N 2.275 116.914 114.554 0.142 0.000 3.103 66 T HA 0.257 4.607 4.350 0.000 0.000 0.352 66 T C -0.656 174.180 174.700 0.228 0.000 1.048 66 T CA -0.602 61.652 62.100 0.256 0.000 1.175 66 T CB 0.008 69.099 68.868 0.371 0.000 1.029 66 T HN 0.651 nan 8.240 nan 0.000 0.498 67 N N 1.865 120.662 118.700 0.162 0.000 2.371 67 N HA 0.559 5.300 4.740 0.000 0.000 0.243 67 N C -0.004 175.572 175.510 0.110 0.000 1.287 67 N CA -0.482 52.632 53.050 0.107 0.000 0.911 67 N CB 0.475 38.993 38.487 0.052 0.000 1.142 67 N HN 0.724 nan 8.380 nan 0.000 0.451 68 A N 1.178 124.003 122.820 0.007 0.000 3.127 68 A HA 0.282 4.602 4.320 0.000 0.000 0.319 68 A C 0.186 177.645 177.584 -0.208 0.000 1.104 68 A CA -0.729 51.194 52.037 -0.189 0.000 0.802 68 A CB -0.299 18.594 19.000 -0.178 0.000 1.193 68 A HN 0.621 nan 8.150 nan 0.000 0.479 69 M N 0.515 120.014 119.600 -0.169 0.000 2.198 69 M HA 0.579 5.059 4.480 0.000 0.000 0.315 69 M C 0.159 176.358 176.300 -0.168 0.000 1.134 69 M CA 0.085 55.309 55.300 -0.128 0.000 1.171 69 M CB 0.331 32.880 32.600 -0.085 0.000 1.413 69 M HN 0.525 nan 8.290 nan 0.000 0.467 70 S N 0.529 116.162 115.700 -0.112 0.000 2.607 70 S HA 0.726 5.196 4.470 0.000 0.000 0.303 70 S C -0.449 174.119 174.600 -0.053 0.000 1.086 70 S CA -0.994 57.143 58.200 -0.105 0.000 0.995 70 S CB 1.376 64.524 63.200 -0.087 0.000 1.084 70 S HN 0.543 nan 8.310 nan 0.000 0.507 71 I N 2.101 122.647 120.570 -0.041 0.000 2.556 71 I HA 0.251 4.421 4.170 0.000 0.000 0.284 71 I C 0.347 176.480 176.117 0.026 0.000 1.114 71 I CA 0.683 62.010 61.300 0.045 0.000 1.418 71 I CB 0.587 38.611 38.000 0.040 0.000 1.394 71 I HN 0.700 nan 8.210 nan 0.000 0.552 72 T N 7.229 121.813 114.554 0.049 0.000 2.864 72 T HA 0.479 4.830 4.350 0.000 0.000 0.299 72 T C -0.155 174.331 174.700 -0.356 0.000 1.011 72 T CA -0.642 61.391 62.100 -0.112 0.000 0.975 72 T CB 0.531 69.335 68.868 -0.107 0.000 0.962 72 T HN 0.080 nan 8.240 nan 0.000 0.448 73 L N 4.702 125.689 121.223 -0.393 0.000 2.483 73 L HA 0.302 4.642 4.340 0.000 0.000 0.276 73 L C -1.926 174.540 176.870 -0.673 0.000 1.213 73 L CA -1.312 53.127 54.840 -0.669 0.000 0.843 73 L CB -0.483 41.335 42.059 -0.401 0.000 1.107 73 L HN 0.376 nan 8.230 nan 0.000 0.487 74 P HA 0.053 nan 4.420 nan 0.000 0.275 74 P C 0.633 177.788 177.300 -0.243 0.000 1.228 74 P CA -0.254 62.570 63.100 -0.459 0.000 0.786 74 P CB 0.439 31.911 31.700 -0.380 0.000 0.927 75 H N 2.762 121.714 119.070 -0.197 0.000 2.292 75 H HA -0.237 4.319 4.556 0.000 0.000 0.292 75 H C 0.998 176.256 175.328 -0.117 0.000 1.100 75 H CA 2.460 58.426 56.048 -0.137 0.000 1.238 75 H CB -0.091 29.615 29.762 -0.094 0.000 1.355 75 H HN 0.452 nan 8.280 nan 0.000 0.484 76 E N 0.382 120.640 120.200 0.097 0.000 2.273 76 E HA -0.127 4.223 4.350 0.000 0.000 0.198 76 E C 2.283 178.853 176.600 -0.049 0.000 1.002 76 E CA 0.922 57.356 56.400 0.056 0.000 0.828 76 E CB -0.231 29.497 29.700 0.047 0.000 0.747 76 E HN 0.505 nan 8.360 nan 0.000 0.491 77 L N -0.142 121.004 121.223 -0.128 0.000 2.607 77 L HA 0.152 4.492 4.340 0.000 0.000 0.228 77 L C 1.377 178.124 176.870 -0.204 0.000 1.123 77 L CA 0.035 54.769 54.840 -0.177 0.000 0.890 77 L CB 0.259 42.185 42.059 -0.221 0.000 1.103 77 L HN -0.007 nan 8.230 nan 0.000 0.468 78 S N -0.318 115.238 115.700 -0.240 0.000 2.522 78 S HA -0.041 4.429 4.470 0.000 0.000 0.227 78 S C 1.193 175.673 174.600 -0.200 0.000 0.986 78 S CA 0.335 58.382 58.200 -0.256 0.000 0.929 78 S CB -0.176 62.801 63.200 -0.371 0.000 0.769 78 S HN 0.582 nan 8.310 nan 0.000 0.529 79 S N 1.341 116.943 115.700 -0.164 0.000 2.576 79 S HA 0.171 4.641 4.470 0.000 0.000 0.272 79 S C 0.893 175.431 174.600 -0.102 0.000 1.352 79 S CA -0.416 57.714 58.200 -0.115 0.000 1.021 79 S CB 0.674 63.826 63.200 -0.081 0.000 0.887 79 S HN 0.086 nan 8.310 nan 0.000 0.542 80 E N 1.006 121.158 120.200 -0.080 0.000 2.072 80 E HA -0.057 4.293 4.350 0.000 0.000 0.191 80 E C 1.871 178.430 176.600 -0.068 0.000 0.985 80 E CA 1.281 57.639 56.400 -0.070 0.000 0.801 80 E CB -0.287 29.381 29.700 -0.054 0.000 0.750 80 E HN 0.758 nan 8.360 nan 0.000 0.452 81 K N 0.607 120.969 120.400 -0.065 0.000 2.063 81 K HA -0.113 4.208 4.320 0.000 0.000 0.208 81 K C 1.460 178.010 176.600 -0.084 0.000 1.048 81 K CA 1.586 57.834 56.287 -0.065 0.000 0.928 81 K CB -0.126 32.339 32.500 -0.059 0.000 0.713 81 K HN 0.068 nan 8.250 nan 0.000 0.442 82 N N 0.334 118.974 118.700 -0.100 0.000 2.251 82 N HA -0.043 4.697 4.740 0.000 0.000 0.181 82 N C 1.030 176.458 175.510 -0.137 0.000 1.019 82 N CA 0.807 53.778 53.050 -0.131 0.000 0.862 82 N CB -0.061 38.337 38.487 -0.147 0.000 0.992 82 N HN 0.197 nan 8.380 nan 0.000 0.429 83 K N 1.025 121.353 120.400 -0.121 0.000 2.589 83 K HA -0.086 4.234 4.320 0.000 0.000 0.195 83 K C 0.424 176.975 176.600 -0.082 0.000 1.042 83 K CA 0.770 56.992 56.287 -0.108 0.000 0.940 83 K CB 0.008 32.450 32.500 -0.097 0.000 0.776 83 K HN 0.374 nan 8.250 nan 0.000 0.487 84 E N 0.128 120.280 120.200 -0.079 0.000 2.583 84 E HA 0.118 4.468 4.350 0.000 0.000 0.213 84 E C -0.541 176.027 176.600 -0.054 0.000 0.989 84 E CA -0.219 56.147 56.400 -0.056 0.000 0.991 84 E CB 0.502 30.173 29.700 -0.048 0.000 1.040 84 E HN 0.146 nan 8.360 nan 0.000 0.481 85 L N 2.317 123.491 121.223 -0.080 0.000 2.367 85 L HA 0.144 4.484 4.340 0.000 0.000 0.275 85 L C 0.498 177.361 176.870 -0.011 0.000 1.129 85 L CA -0.020 54.775 54.840 -0.076 0.000 0.839 85 L CB 0.444 42.417 42.059 -0.144 0.000 1.133 85 L HN -0.141 nan 8.230 nan 0.000 0.453 86 K N 2.542 122.956 120.400 0.023 0.000 2.350 86 K HA 0.248 4.568 4.320 0.000 0.000 0.279 86 K C -0.445 176.301 176.600 0.242 0.000 1.027 86 K CA -0.427 55.927 56.287 0.111 0.000 0.969 86 K CB 1.296 33.868 32.500 0.120 0.000 0.954 86 K HN 0.288 nan 8.250 nan 0.000 0.474 87 V N 2.114 122.173 119.914 0.243 0.000 2.785 87 V HA 0.220 4.340 4.120 0.000 0.000 0.300 87 V C 1.065 177.333 176.094 0.289 0.000 1.062 87 V CA 0.119 62.596 62.300 0.295 0.000 1.029 87 V CB 1.553 33.512 31.823 0.226 0.000 1.024 87 V HN 1.077 nan 8.190 nan 0.000 0.477 88 G N 3.187 112.126 108.800 0.232 0.000 2.694 88 G HA2 0.305 4.265 3.960 0.000 0.000 0.212 88 G HA3 0.305 4.265 3.960 0.000 0.000 0.212 88 G C 0.100 175.049 174.900 0.081 0.000 2.030 88 G CA -0.510 44.617 45.100 0.046 0.000 0.731 88 G HN 0.532 nan 8.290 nan 0.000 0.795 89 R N -0.951 119.582 120.500 0.056 0.000 2.573 89 R HA 0.671 5.011 4.340 0.000 0.000 0.272 89 R C -1.319 175.082 176.300 0.168 0.000 1.009 89 R CA -0.435 55.727 56.100 0.102 0.000 1.059 89 R CB 2.216 32.542 30.300 0.044 0.000 1.112 89 R HN 0.175 nan 8.270 nan 0.000 0.517 90 V N 2.705 122.767 119.914 0.248 0.000 2.686 90 V HA 0.374 4.494 4.120 0.000 0.000 0.306 90 V C -1.207 175.068 176.094 0.301 0.000 1.065 90 V CA -0.858 61.597 62.300 0.259 0.000 0.894 90 V CB 1.942 33.958 31.823 0.321 0.000 1.004 90 V HN 0.467 nan 8.190 nan 0.000 0.424 91 L N 5.221 126.566 121.223 0.204 0.000 2.346 91 L HA 0.822 5.162 4.340 0.000 0.000 0.274 91 L C -1.165 175.843 176.870 0.229 0.000 1.007 91 L CA -0.322 54.649 54.840 0.219 0.000 0.818 91 L CB 1.730 43.892 42.059 0.172 0.000 1.284 91 L HN 0.691 nan 8.230 nan 0.000 0.424 92 L N 5.317 126.707 121.223 0.278 0.000 2.436 92 L HA 0.686 5.026 4.340 0.000 0.000 0.268 92 L C -1.770 175.293 176.870 0.322 0.000 0.974 92 L CA -0.299 54.674 54.840 0.223 0.000 0.826 92 L CB 1.393 43.589 42.059 0.230 0.000 1.291 92 L HN 0.864 nan 8.230 nan 0.000 0.406 93 W N 4.296 125.648 121.300 0.087 0.000 3.062 93 W HA 0.639 5.299 4.660 -0.000 0.000 0.336 93 W C -2.447 174.159 176.519 0.144 0.000 1.224 93 W CA -1.155 56.244 57.345 0.091 0.000 1.159 93 W CB 1.099 30.587 29.460 0.047 0.000 1.454 93 W HN 0.314 nan 8.180 nan 0.000 0.569 94 L N 1.818 123.259 121.223 0.363 0.000 2.334 94 L HA 0.801 5.141 4.340 0.000 0.000 0.273 94 L C 0.478 177.528 176.870 0.299 0.000 1.013 94 L CA -0.890 54.066 54.840 0.193 0.000 0.816 94 L CB 1.968 44.120 42.059 0.156 0.000 1.278 94 L HN 0.677 nan 8.230 nan 0.000 0.431 95 G N 3.369 112.271 108.800 0.171 0.000 2.533 95 G HA2 0.670 4.630 3.960 0.000 0.000 0.310 95 G HA3 0.670 4.630 3.960 0.000 0.000 0.310 95 G C -0.786 174.187 174.900 0.121 0.000 1.266 95 G CA -0.348 44.886 45.100 0.224 0.000 0.967 95 G HN 0.345 nan 8.290 nan 0.000 0.493 96 L N 2.013 123.307 121.223 0.120 0.000 2.313 96 L HA 0.545 4.885 4.340 0.000 0.000 0.268 96 L C -0.160 176.751 176.870 0.067 0.000 1.010 96 L CA -1.380 53.505 54.840 0.076 0.000 0.814 96 L CB 1.610 43.711 42.059 0.071 0.000 1.304 96 L HN 0.096 nan 8.230 nan 0.000 0.441 97 L N 1.754 123.005 121.223 0.046 0.000 2.439 97 L HA 0.174 4.514 4.340 0.000 0.000 0.269 97 L C -1.279 175.614 176.870 0.039 0.000 1.179 97 L CA -1.239 53.625 54.840 0.040 0.000 0.828 97 L CB 0.410 42.485 42.059 0.027 0.000 1.106 97 L HN 0.355 nan 8.230 nan 0.000 0.467 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C 1.679 178.995 177.300 0.027 0.000 1.153 98 P CA 1.534 64.654 63.100 0.033 0.000 0.858 98 P CB 0.278 31.995 31.700 0.029 0.000 0.789 99 S N -1.074 114.639 115.700 0.022 0.000 2.382 99 S HA -0.082 4.388 4.470 0.000 0.000 0.228 99 S C 1.058 175.668 174.600 0.015 0.000 1.027 99 S CA 0.441 58.651 58.200 0.017 0.000 0.991 99 S CB -1.739 61.469 63.200 0.013 0.000 0.823 99 S HN -0.080 nan 8.310 nan 0.000 0.469 100 V N 3.251 123.176 119.914 0.018 0.000 2.613 100 V HA 0.239 4.359 4.120 0.000 0.000 0.289 100 V C 0.873 176.976 176.094 0.015 0.000 0.985 100 V CA 0.356 62.665 62.300 0.015 0.000 1.181 100 V CB -1.742 30.094 31.823 0.021 0.000 0.883 100 V HN 0.695 nan 8.190 nan 0.000 0.465 101 A N 4.761 127.586 122.820 0.008 0.000 2.256 101 A HA 0.983 5.303 4.320 0.000 0.000 0.318 101 A C 0.744 178.331 177.584 0.004 0.000 1.103 101 A CA 0.221 52.263 52.037 0.009 0.000 0.860 101 A CB 1.101 20.104 19.000 0.005 0.000 1.182 101 A HN 2.120 nan 8.150 nan 0.000 0.501 102 G N -0.481 108.324 108.800 0.009 0.000 2.548 102 G HA2 0.050 4.010 3.960 0.000 0.000 0.208 102 G HA3 0.050 4.010 3.960 0.000 0.000 0.208 102 G C -0.300 174.616 174.900 0.026 0.000 1.308 102 G CA 0.015 45.120 45.100 0.008 0.000 0.924 102 G HN 1.054 nan 8.290 nan 0.000 0.540 103 R N -0.335 120.189 120.500 0.039 0.000 2.480 103 R HA 0.634 4.975 4.340 0.000 0.000 0.306 103 R C -0.467 175.896 176.300 0.106 0.000 0.958 103 R CA -0.939 55.209 56.100 0.080 0.000 0.861 103 R CB 0.715 31.080 30.300 0.109 0.000 1.171 103 R HN 0.494 nan 8.270 nan 0.000 0.445 104 I N 3.673 124.310 120.570 0.112 0.000 2.441 104 I HA 0.442 4.612 4.170 0.000 0.000 0.295 104 I C -0.280 175.953 176.117 0.192 0.000 0.994 104 I CA -0.738 60.646 61.300 0.140 0.000 1.144 104 I CB 1.610 39.672 38.000 0.102 0.000 1.314 104 I HN 0.574 nan 8.210 nan 0.000 0.445 105 K N 3.824 124.385 120.400 0.268 0.000 2.426 105 K HA 0.921 5.241 4.320 0.000 0.000 0.251 105 K C -1.131 175.761 176.600 0.487 0.000 0.941 105 K CA -0.736 55.730 56.287 0.298 0.000 0.808 105 K CB 3.265 35.821 32.500 0.093 0.000 1.265 105 K HN 0.788 nan 8.250 nan 0.000 0.432 106 A N 0.793 123.921 122.820 0.514 0.000 2.606 106 A HA 0.853 5.173 4.320 0.000 0.000 0.293 106 A C -1.287 176.450 177.584 0.255 0.000 1.082 106 A CA -0.705 51.577 52.037 0.407 0.000 0.685 106 A CB 0.955 20.098 19.000 0.238 0.000 1.284 106 A HN 1.043 nan 8.150 nan 0.000 0.408 107 C N -1.303 118.054 119.300 0.095 0.000 3.216 107 C HA 0.786 5.246 4.460 0.000 0.000 0.346 107 C C -1.471 173.572 174.990 0.087 0.000 1.384 107 C CA -0.663 58.420 59.018 0.109 0.000 1.208 107 C CB 0.619 28.319 27.740 -0.067 0.000 1.483 107 C HN 1.125 nan 8.230 nan 0.000 0.453 108 V N 1.697 121.676 119.914 0.108 0.000 2.448 108 V HA 0.905 5.025 4.120 0.000 0.000 0.295 108 V C 0.504 176.631 176.094 0.055 0.000 1.025 108 V CA 0.793 63.066 62.300 -0.045 0.000 0.859 108 V CB 0.923 32.561 31.823 -0.308 0.000 0.988 108 V HN 1.708 nan 8.190 nan 0.000 0.431 109 A N 3.898 126.799 122.820 0.134 0.000 2.588 109 A HA 0.767 5.087 4.320 0.000 0.000 0.290 109 A C -0.720 176.976 177.584 0.188 0.000 1.136 109 A CA -0.826 51.315 52.037 0.172 0.000 0.681 109 A CB 1.155 20.211 19.000 0.094 0.000 1.282 109 A HN 0.690 nan 8.150 nan 0.000 0.421 110 E N 0.808 121.098 120.200 0.149 0.000 2.392 110 E HA 0.215 4.565 4.350 0.000 0.000 0.259 110 E C -0.695 176.006 176.600 0.168 0.000 1.108 110 E CA -0.427 56.044 56.400 0.119 0.000 0.916 110 E CB 0.430 30.182 29.700 0.086 0.000 0.989 110 E HN 0.430 nan 8.360 nan 0.000 0.432 111 K N 1.838 122.319 120.400 0.135 0.000 2.504 111 K HA -0.122 4.198 4.320 0.000 0.000 0.278 111 K C -0.146 176.543 176.600 0.147 0.000 1.025 111 K CA 0.661 57.053 56.287 0.174 0.000 1.093 111 K CB 0.202 32.757 32.500 0.091 0.000 0.873 111 K HN 0.255 nan 8.250 nan 0.000 0.483 112 Q N 1.555 121.470 119.800 0.191 0.000 2.266 112 Q HA 0.386 4.726 4.340 0.000 0.000 0.261 112 Q C 0.386 176.417 176.000 0.051 0.000 0.985 112 Q CA -0.027 55.797 55.803 0.035 0.000 0.873 112 Q CB 1.827 30.456 28.738 -0.181 0.000 1.306 112 Q HN 0.656 nan 8.270 nan 0.000 0.447 113 A N 2.677 125.509 122.820 0.020 0.000 1.898 113 A HA -0.092 4.228 4.320 0.000 0.000 0.216 113 A C 0.424 178.025 177.584 0.029 0.000 1.181 113 A CA 1.273 53.326 52.037 0.027 0.000 0.620 113 A CB 0.010 19.019 19.000 0.015 0.000 0.819 113 A HN 0.576 nan 8.150 nan 0.000 0.442 114 Q N -1.829 117.974 119.800 0.005 0.000 2.357 114 Q HA 0.687 5.028 4.340 0.000 0.000 0.266 114 Q C 0.577 176.560 176.000 -0.027 0.000 1.021 114 Q CA 0.296 56.105 55.803 0.010 0.000 0.784 114 Q CB 1.487 30.228 28.738 0.005 0.000 1.243 114 Q HN 0.309 nan 8.270 nan 0.000 0.465 115 A N 3.901 126.745 122.820 0.040 0.000 1.869 115 A HA -0.263 4.057 4.320 0.000 0.000 0.218 115 A C 1.553 179.134 177.584 -0.005 0.000 1.203 115 A CA 1.932 53.993 52.037 0.040 0.000 0.638 115 A CB -0.517 18.640 19.000 0.262 0.000 0.831 115 A HN 0.871 nan 8.150 nan 0.000 0.450 116 E N -0.539 119.724 120.200 0.104 0.000 2.136 116 E HA -0.317 4.033 4.350 0.000 0.000 0.208 116 E C 2.283 178.954 176.600 0.118 0.000 1.035 116 E CA 1.607 58.086 56.400 0.131 0.000 0.838 116 E CB -0.634 29.106 29.700 0.068 0.000 0.748 116 E HN 0.640 nan 8.360 nan 0.000 0.459 117 A N 1.207 124.032 122.820 0.008 0.000 2.076 117 A HA -0.112 4.209 4.320 0.000 0.000 0.220 117 A C 2.412 179.949 177.584 -0.078 0.000 1.160 117 A CA 1.864 53.887 52.037 -0.023 0.000 0.653 117 A CB -0.503 18.469 19.000 -0.046 0.000 0.801 117 A HN 0.308 nan 8.150 nan 0.000 0.455 118 A N -0.484 122.187 122.820 -0.249 0.000 1.903 118 A HA -0.154 4.166 4.320 0.000 0.000 0.219 118 A C 1.809 179.229 177.584 -0.274 0.000 1.191 118 A CA 1.729 53.502 52.037 -0.439 0.000 0.638 118 A CB -0.922 17.462 19.000 -1.028 0.000 0.823 118 A HN 0.538 nan 8.150 nan 0.000 0.451 119 F N 0.063 119.951 119.950 -0.103 0.000 2.494 119 F HA -0.131 4.396 4.527 0.000 0.000 0.298 119 F C 2.514 178.288 175.800 -0.044 0.000 1.106 119 F CA 1.465 59.437 58.000 -0.047 0.000 1.452 119 F CB -0.244 38.715 39.000 -0.069 0.000 1.085 119 F HN 0.352 nan 8.300 nan 0.000 0.569 120 Q N -0.521 119.330 119.800 0.085 0.000 2.402 120 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 120 Q C 1.883 177.892 176.000 0.014 0.000 0.919 120 Q CA 1.080 56.908 55.803 0.043 0.000 0.923 120 Q CB 0.381 29.132 28.738 0.021 0.000 1.048 120 Q HN 0.495 nan 8.270 nan 0.000 0.515 121 V N -4.449 115.462 119.914 -0.006 0.000 3.562 121 V HA 0.437 4.557 4.120 0.000 0.000 0.270 121 V C 0.791 176.887 176.094 0.003 0.000 1.418 121 V CA -0.133 62.162 62.300 -0.008 0.000 1.033 121 V CB -0.010 31.802 31.823 -0.019 0.000 0.820 121 V HN 0.050 nan 8.190 nan 0.000 0.441 122 A N 1.105 123.925 122.820 -0.001 0.000 2.540 122 A HA 0.446 4.766 4.320 0.000 0.000 0.239 122 A C 0.894 178.525 177.584 0.078 0.000 1.061 122 A CA 0.088 52.161 52.037 0.060 0.000 0.758 122 A CB -0.032 18.986 19.000 0.031 0.000 0.991 122 A HN 0.545 nan 8.150 nan 0.000 0.502 123 L N 0.939 122.236 121.223 0.124 0.000 2.599 123 L HA 0.271 4.611 4.340 0.000 0.000 0.230 123 L C 0.934 177.758 176.870 -0.077 0.000 1.141 123 L CA 0.829 55.686 54.840 0.028 0.000 0.877 123 L CB -0.825 41.240 42.059 0.011 0.000 1.009 123 L HN 0.846 nan 8.230 nan 0.000 0.447 124 A N -0.600 122.165 122.820 -0.092 0.000 2.594 124 A HA 0.652 4.972 4.320 0.000 0.000 0.296 124 A C -1.330 176.201 177.584 -0.088 0.000 1.056 124 A CA -0.433 51.454 52.037 -0.251 0.000 0.693 124 A CB 1.455 20.026 19.000 -0.715 0.000 1.278 124 A HN -0.201 nan 8.150 nan 0.000 0.408 125 V N 0.753 120.656 119.914 -0.018 0.000 2.686 125 V HA 0.744 4.864 4.120 0.000 0.000 0.306 125 V C 0.425 176.585 176.094 0.110 0.000 1.065 125 V CA -0.234 62.131 62.300 0.108 0.000 0.894 125 V CB 1.806 33.748 31.823 0.199 0.000 1.004 125 V HN 1.765 nan 8.190 nan 0.000 0.424 126 A N 2.710 125.628 122.820 0.164 0.000 2.309 126 A HA 0.642 4.962 4.320 0.000 0.000 0.290 126 A C -0.430 177.257 177.584 0.171 0.000 1.206 126 A CA -0.047 52.083 52.037 0.156 0.000 0.850 126 A CB 0.237 19.347 19.000 0.184 0.000 1.118 126 A HN 0.795 nan 8.150 nan 0.000 0.523 127 D N 2.145 122.622 120.400 0.128 0.000 2.549 127 D HA 0.232 4.872 4.640 0.000 0.000 0.251 127 D C 1.177 177.534 176.300 0.095 0.000 1.153 127 D CA 0.199 54.267 54.000 0.114 0.000 0.861 127 D CB 1.677 42.526 40.800 0.083 0.000 1.207 127 D HN 0.407 nan 8.370 nan 0.000 0.543 128 S N 1.784 117.544 115.700 0.101 0.000 2.493 128 S HA -0.183 4.287 4.470 0.000 0.000 0.243 128 S C 1.570 176.208 174.600 0.063 0.000 0.991 128 S CA 1.299 59.551 58.200 0.086 0.000 0.957 128 S CB -0.283 62.969 63.200 0.086 0.000 0.756 128 S HN 0.380 nan 8.310 nan 0.000 0.521 129 S N 0.300 116.034 115.700 0.056 0.000 2.558 129 S HA 0.242 4.712 4.470 0.000 0.000 0.217 129 S C 0.639 175.258 174.600 0.031 0.000 0.975 129 S CA -0.496 57.727 58.200 0.040 0.000 0.912 129 S CB -0.087 63.134 63.200 0.034 0.000 0.776 129 S HN 0.278 nan 8.310 nan 0.000 0.526 130 K N 1.396 121.817 120.400 0.035 0.000 2.109 130 K HA 0.360 4.680 4.320 0.000 0.000 0.243 130 K C 0.926 177.538 176.600 0.021 0.000 1.006 130 K CA -0.646 55.656 56.287 0.024 0.000 0.917 130 K CB 0.414 32.928 32.500 0.025 0.000 1.081 130 K HN 0.003 nan 8.250 nan 0.000 0.468 131 E N 0.406 120.612 120.200 0.010 0.000 2.077 131 E HA -0.065 4.285 4.350 0.000 0.000 0.193 131 E C 0.204 176.805 176.600 0.002 0.000 0.989 131 E CA 1.034 57.436 56.400 0.003 0.000 0.800 131 E CB 0.157 29.854 29.700 -0.005 0.000 0.746 131 E HN 0.199 nan 8.360 nan 0.000 0.452 132 V N 1.967 121.882 119.914 0.002 0.000 2.334 132 V HA 0.131 4.251 4.120 0.000 0.000 0.281 132 V C 0.174 176.284 176.094 0.026 0.000 1.016 132 V CA -0.420 61.879 62.300 -0.001 0.000 0.832 132 V CB 1.782 33.594 31.823 -0.017 0.000 0.999 132 V HN -0.185 nan 8.190 nan 0.000 0.439 133 V N 4.999 124.944 119.914 0.051 0.000 2.096 133 V HA 0.706 4.826 4.120 0.000 0.000 0.259 133 V C 0.591 176.771 176.094 0.143 0.000 1.420 133 V CA 0.301 62.660 62.300 0.098 0.000 1.336 133 V CB -0.219 31.678 31.823 0.124 0.000 1.394 133 V HN 0.987 nan 8.190 nan 0.000 0.494 134 A N 2.504 125.389 122.820 0.108 0.000 2.609 134 A HA 0.963 5.283 4.320 0.000 0.000 0.291 134 A C -0.776 176.849 177.584 0.068 0.000 1.096 134 A CA -0.212 51.908 52.037 0.138 0.000 0.684 134 A CB 1.840 20.901 19.000 0.101 0.000 1.282 134 A HN 0.979 nan 8.150 nan 0.000 0.412 135 A N 0.720 123.582 122.820 0.069 0.000 2.332 135 A HA 0.668 4.988 4.320 0.000 0.000 0.300 135 A C -0.729 176.762 177.584 -0.155 0.000 1.153 135 A CA -0.330 51.651 52.037 -0.094 0.000 0.764 135 A CB 0.694 19.661 19.000 -0.056 0.000 1.174 135 A HN 1.527 nan 8.150 nan 0.000 0.467 136 M N 3.447 122.904 119.600 -0.239 0.000 2.047 136 M HA 0.516 4.996 4.480 0.000 0.000 0.342 136 M C -1.945 174.200 176.300 -0.258 0.000 1.058 136 M CA -0.489 54.728 55.300 -0.138 0.000 0.991 136 M CB -0.147 32.412 32.600 -0.068 0.000 1.474 136 M HN 0.493 nan 8.290 nan 0.000 0.419 137 Y N 4.203 124.527 120.300 0.040 0.000 2.600 137 Y HA 0.239 4.789 4.550 0.000 0.000 0.351 137 Y C 1.565 177.444 175.900 -0.035 0.000 1.042 137 Y CA -0.045 58.040 58.100 -0.025 0.000 1.333 137 Y CB 0.059 38.519 38.460 -0.000 0.000 1.172 137 Y HN 0.718 nan 8.280 nan 0.000 0.517 138 T N 0.709 115.268 114.554 0.008 0.000 2.821 138 T HA -0.127 4.223 4.350 0.000 0.000 0.267 138 T C 0.828 175.524 174.700 -0.007 0.000 1.046 138 T CA 1.782 63.880 62.100 -0.003 0.000 1.139 138 T CB 0.018 68.865 68.868 -0.035 0.000 0.871 138 T HN 0.650 nan 8.240 nan 0.000 0.454 139 D N -0.809 119.568 120.400 -0.038 0.000 2.490 139 D HA 0.313 4.953 4.640 0.000 0.000 0.246 139 D C 1.942 178.164 176.300 -0.131 0.000 1.196 139 D CA 0.292 54.261 54.000 -0.052 0.000 0.812 139 D CB 0.181 40.954 40.800 -0.045 0.000 1.191 139 D HN 0.269 nan 8.370 nan 0.000 0.531 140 A N 0.762 123.422 122.820 -0.266 0.000 1.971 140 A HA -0.185 4.135 4.320 0.000 0.000 0.222 140 A C 1.356 178.465 177.584 -0.793 0.000 1.182 140 A CA 1.463 53.119 52.037 -0.635 0.000 0.649 140 A CB -0.698 17.702 19.000 -1.000 0.000 0.818 140 A HN 0.260 nan 8.150 nan 0.000 0.458 141 F N -1.927 118.050 119.950 0.045 0.000 2.781 141 F HA 0.299 4.826 4.527 0.000 0.000 0.322 141 F C 0.717 176.545 175.800 0.046 0.000 1.108 141 F CA -0.707 57.309 58.000 0.026 0.000 1.179 141 F CB 0.299 39.299 39.000 0.001 0.000 1.072 141 F HN -0.017 nan 8.300 nan 0.000 0.545 142 R N 1.260 121.842 120.500 0.136 0.000 2.522 142 R HA 0.357 4.697 4.340 0.000 0.000 0.284 142 R C 1.235 177.599 176.300 0.107 0.000 1.032 142 R CA 1.465 57.631 56.100 0.110 0.000 1.049 142 R CB 0.237 30.565 30.300 0.046 0.000 0.956 142 R HN 0.521 nan 8.270 nan 0.000 0.422 143 G N 2.361 111.236 108.800 0.126 0.000 2.345 143 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 143 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 143 G C 0.300 175.265 174.900 0.108 0.000 1.058 143 G CA 0.052 45.216 45.100 0.107 0.000 0.632 143 G HN 0.952 nan 8.290 nan 0.000 0.508 144 A N 0.155 123.052 122.820 0.128 0.000 2.275 144 A HA 0.695 5.015 4.320 0.000 0.000 0.276 144 A C 0.991 178.631 177.584 0.094 0.000 1.232 144 A CA 1.931 54.034 52.037 0.110 0.000 0.814 144 A CB -0.095 18.988 19.000 0.139 0.000 1.145 144 A HN 2.082 nan 8.150 nan 0.000 0.508 145 T N -2.746 111.843 114.554 0.059 0.000 2.883 145 T HA 0.614 4.964 4.350 0.000 0.000 0.296 145 T C -0.112 174.596 174.700 0.013 0.000 1.117 145 T CA -0.840 61.283 62.100 0.039 0.000 1.006 145 T CB 0.383 69.257 68.868 0.011 0.000 1.191 145 T HN 0.528 nan 8.240 nan 0.000 0.508 146 L N 1.197 122.414 121.223 -0.010 0.000 2.483 146 L HA 0.394 4.734 4.340 0.000 0.000 0.277 146 L C 2.015 178.855 176.870 -0.050 0.000 1.248 146 L CA 1.054 55.874 54.840 -0.033 0.000 0.825 146 L CB -0.519 41.481 42.059 -0.099 0.000 1.096 146 L HN 1.258 nan 8.230 nan 0.000 0.512 147 G N 0.197 108.960 108.800 -0.060 0.000 2.900 147 G HA2 -0.346 3.614 3.960 0.000 0.000 0.223 147 G HA3 -0.346 3.614 3.960 0.000 0.000 0.223 147 G C 0.715 175.583 174.900 -0.052 0.000 1.293 147 G CA 0.460 45.521 45.100 -0.065 0.000 0.792 147 G HN 0.694 nan 8.290 nan 0.000 0.527 148 D N 1.075 121.451 120.400 -0.040 0.000 2.178 148 D HA 0.028 4.668 4.640 0.000 0.000 0.201 148 D C 2.595 178.854 176.300 -0.068 0.000 0.980 148 D CA 1.136 55.115 54.000 -0.035 0.000 0.842 148 D CB -0.291 40.503 40.800 -0.010 0.000 0.948 148 D HN 0.511 nan 8.370 nan 0.000 0.472 149 L N 0.038 121.210 121.223 -0.085 0.000 2.261 149 L HA -0.129 4.212 4.340 0.000 0.000 0.216 149 L C 2.045 178.858 176.870 -0.095 0.000 1.114 149 L CA 0.531 55.293 54.840 -0.131 0.000 0.777 149 L CB -0.385 41.632 42.059 -0.069 0.000 0.910 149 L HN 0.134 nan 8.230 nan 0.000 0.440 150 L N -0.317 120.864 121.223 -0.069 0.000 2.291 150 L HA -0.114 4.226 4.340 0.000 0.000 0.214 150 L C 1.745 178.578 176.870 -0.062 0.000 1.120 150 L CA 0.653 55.455 54.840 -0.064 0.000 0.799 150 L CB -0.373 41.647 42.059 -0.066 0.000 0.925 150 L HN 0.348 nan 8.230 nan 0.000 0.446 151 N N -0.332 118.333 118.700 -0.059 0.000 2.398 151 N HA 0.169 4.909 4.740 0.000 0.000 0.188 151 N C 0.383 175.866 175.510 -0.045 0.000 1.122 151 N CA 0.359 53.384 53.050 -0.042 0.000 0.866 151 N CB 0.473 38.946 38.487 -0.025 0.000 0.970 151 N HN 0.267 nan 8.380 nan 0.000 0.462 152 L N 0.237 121.408 121.223 -0.086 0.000 2.376 152 L HA 0.378 4.718 4.340 0.000 0.000 0.267 152 L C 0.394 177.193 176.870 -0.118 0.000 1.035 152 L CA -0.654 54.124 54.840 -0.103 0.000 0.800 152 L CB 0.955 42.878 42.059 -0.227 0.000 1.290 152 L HN -0.106 nan 8.230 nan 0.000 0.462 153 Q N 0.573 120.291 119.800 -0.137 0.000 2.501 153 Q HA 0.548 4.888 4.340 0.000 0.000 0.288 153 Q C -1.373 174.425 176.000 -0.336 0.000 1.051 153 Q CA -0.716 54.914 55.803 -0.289 0.000 0.788 153 Q CB 3.296 31.734 28.738 -0.500 0.000 1.469 153 Q HN 0.460 nan 8.270 nan 0.000 0.416 154 I N 2.102 122.434 120.570 -0.396 0.000 2.359 154 I HA 0.279 4.449 4.170 0.000 0.000 0.284 154 I C -1.148 174.770 176.117 -0.332 0.000 1.018 154 I CA -0.557 60.591 61.300 -0.254 0.000 1.173 154 I CB 0.542 38.455 38.000 -0.145 0.000 1.326 154 I HN 0.439 nan 8.210 nan 0.000 0.462 155 Y N 6.451 126.728 120.300 -0.038 0.000 2.316 155 Y HA 0.415 4.965 4.550 0.000 0.000 0.331 155 Y C -0.142 175.869 175.900 0.185 0.000 1.083 155 Y CA -0.572 57.551 58.100 0.038 0.000 1.206 155 Y CB 1.125 39.542 38.460 -0.071 0.000 1.195 155 Y HN 0.384 nan 8.280 nan 0.000 0.497 156 L N 5.986 127.429 121.223 0.366 0.000 2.372 156 L HA 0.432 4.772 4.340 0.000 0.000 0.274 156 L C -1.613 175.480 176.870 0.370 0.000 0.988 156 L CA -1.099 53.951 54.840 0.351 0.000 0.833 156 L CB 0.617 42.772 42.059 0.160 0.000 1.236 156 L HN 0.594 nan 8.230 nan 0.000 0.410 157 Y N 4.641 125.084 120.300 0.237 0.000 2.457 157 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 157 Y C -0.746 175.160 175.900 0.009 0.000 1.119 157 Y CA -0.407 57.721 58.100 0.048 0.000 1.143 157 Y CB 1.859 40.191 38.460 -0.213 0.000 1.230 157 Y HN 0.799 nan 8.280 nan 0.000 0.469 158 A N 2.264 124.551 122.820 -0.889 0.000 2.455 158 A HA 0.430 4.750 4.320 0.000 0.000 0.300 158 A C 0.098 177.106 177.584 -0.960 0.000 1.040 158 A CA -0.172 51.493 52.037 -0.620 0.000 0.697 158 A CB 0.943 19.775 19.000 -0.280 0.000 1.265 158 A HN 1.021 nan 8.150 nan 0.000 0.407 159 S N 0.924 116.349 115.700 -0.458 0.000 2.489 159 S HA 0.127 4.597 4.470 0.000 0.000 0.228 159 S C 0.364 174.872 174.600 -0.153 0.000 0.995 159 S CA 0.845 58.913 58.200 -0.220 0.000 0.934 159 S CB -0.175 63.054 63.200 0.048 0.000 0.771 159 S HN 0.734 nan 8.310 nan 0.000 0.522 160 E N 0.044 120.153 120.200 -0.151 0.000 2.433 160 E HA 0.663 5.013 4.350 0.000 0.000 0.273 160 E C -1.146 175.396 176.600 -0.098 0.000 0.950 160 E CA -1.161 55.183 56.400 -0.093 0.000 0.796 160 E CB 1.822 31.492 29.700 -0.050 0.000 1.330 160 E HN 0.226 nan 8.360 nan 0.000 0.455 161 A N 0.957 123.737 122.820 -0.066 0.000 2.511 161 A HA 0.341 4.661 4.320 0.000 0.000 0.242 161 A C -0.317 177.239 177.584 -0.046 0.000 1.069 161 A CA 0.029 52.033 52.037 -0.056 0.000 0.763 161 A CB 0.066 19.044 19.000 -0.037 0.000 1.001 161 A HN 0.242 nan 8.150 nan 0.000 0.498 162 V N 5.748 125.635 119.914 -0.045 0.000 2.569 162 V HA 0.314 4.434 4.120 0.000 0.000 0.301 162 V C -2.309 173.771 176.094 -0.023 0.000 1.044 162 V CA -1.355 60.926 62.300 -0.032 0.000 0.874 162 V CB 1.849 33.651 31.823 -0.036 0.000 1.002 162 V HN 0.820 nan 8.190 nan 0.000 0.424 163 P HA 0.146 nan 4.420 nan 0.000 0.270 163 P C -0.275 177.018 177.300 -0.012 0.000 1.221 163 P CA 0.187 63.280 63.100 -0.012 0.000 0.788 163 P CB 0.495 32.191 31.700 -0.008 0.000 0.904 164 A N 1.937 124.750 122.820 -0.011 0.000 2.332 164 A HA 0.312 4.632 4.320 0.000 0.000 0.258 164 A C 0.641 178.218 177.584 -0.012 0.000 1.087 164 A CA -0.065 51.964 52.037 -0.012 0.000 0.802 164 A CB -0.154 18.839 19.000 -0.011 0.000 1.042 164 A HN 0.612 nan 8.150 nan 0.000 0.489 165 K N -1.395 118.996 120.400 -0.016 0.000 3.529 165 K HA -0.248 4.072 4.320 0.000 0.000 0.313 165 K C 1.023 177.615 176.600 -0.013 0.000 1.316 165 K CA 1.564 57.841 56.287 -0.017 0.000 0.988 165 K CB -2.390 30.103 32.500 -0.012 0.000 1.252 165 K HN 1.262 nan 8.250 nan 0.000 0.438 166 A N 0.504 123.319 122.820 -0.010 0.000 2.206 166 A HA 0.255 4.575 4.320 0.000 0.000 0.211 166 A C 0.674 178.258 177.584 0.000 0.000 1.158 166 A CA 0.847 52.883 52.037 -0.002 0.000 0.761 166 A CB 0.495 19.494 19.000 -0.001 0.000 0.801 166 A HN 0.038 nan 8.150 nan 0.000 0.473 167 V N 0.380 120.287 119.914 -0.013 0.000 2.623 167 V HA 0.330 4.450 4.120 0.000 0.000 0.304 167 V C -0.946 175.111 176.094 -0.062 0.000 1.054 167 V CA -0.611 61.679 62.300 -0.016 0.000 0.882 167 V CB 1.960 33.781 31.823 -0.003 0.000 1.002 167 V HN -0.001 nan 8.190 nan 0.000 0.424 168 V N 5.520 125.374 119.914 -0.101 0.000 2.398 168 V HA 0.465 4.585 4.120 0.000 0.000 0.286 168 V C -0.137 175.739 176.094 -0.364 0.000 1.026 168 V CA -0.648 61.507 62.300 -0.243 0.000 0.868 168 V CB 1.929 33.575 31.823 -0.296 0.000 0.982 168 V HN 0.590 nan 8.190 nan 0.000 0.443 169 V N 5.279 124.966 119.914 -0.378 0.000 2.333 169 V HA 0.348 4.468 4.120 0.000 0.000 0.274 169 V C 0.009 175.755 176.094 -0.579 0.000 1.028 169 V CA -0.632 61.449 62.300 -0.366 0.000 0.851 169 V CB 0.531 32.238 31.823 -0.194 0.000 1.000 169 V HN 0.776 nan 8.190 nan 0.000 0.456 170 H N 4.848 123.545 119.070 -0.622 0.000 2.580 170 H HA 0.487 5.043 4.556 0.000 0.000 0.322 170 H C -0.681 174.297 175.328 -0.583 0.000 1.082 170 H CA -0.486 55.086 56.048 -0.793 0.000 1.383 170 H CB 2.203 30.932 29.762 -1.722 0.000 1.450 170 H HN 0.360 nan 8.280 nan 0.000 0.505 171 L N 3.113 124.058 121.223 -0.464 0.000 2.385 171 L HA 0.285 4.625 4.340 0.000 0.000 0.273 171 L C -0.482 176.081 176.870 -0.511 0.000 0.990 171 L CA -0.345 54.176 54.840 -0.533 0.000 0.821 171 L CB 1.714 43.244 42.059 -0.881 0.000 1.279 171 L HN 0.610 nan 8.230 nan 0.000 0.412 172 E N 4.226 124.282 120.200 -0.240 0.000 2.255 172 E HA 0.481 4.831 4.350 0.000 0.000 0.256 172 E C -1.443 175.125 176.600 -0.053 0.000 0.887 172 E CA -0.587 55.751 56.400 -0.102 0.000 0.782 172 E CB 2.264 32.011 29.700 0.078 0.000 1.214 172 E HN 0.305 nan 8.360 nan 0.000 0.417 173 V N 2.871 122.768 119.914 -0.027 0.000 2.370 173 V HA 0.199 4.319 4.120 0.000 0.000 0.283 173 V C 0.103 176.279 176.094 0.137 0.000 1.023 173 V CA -0.729 61.633 62.300 0.104 0.000 0.857 173 V CB 1.493 33.444 31.823 0.213 0.000 0.985 173 V HN 0.652 nan 8.190 nan 0.000 0.443 174 E N 5.303 125.572 120.200 0.115 0.000 2.167 174 E HA 0.471 4.822 4.350 0.000 0.000 0.284 174 E C -0.831 175.900 176.600 0.219 0.000 1.016 174 E CA -0.387 56.056 56.400 0.071 0.000 0.817 174 E CB 0.652 30.380 29.700 0.046 0.000 1.080 174 E HN 0.976 nan 8.360 nan 0.000 0.397 175 H N 0.288 119.555 119.070 0.329 0.000 2.977 175 H HA 0.409 4.965 4.556 0.000 0.000 0.350 175 H C -0.998 174.399 175.328 0.114 0.000 1.238 175 H CA -1.013 55.230 56.048 0.325 0.000 1.124 175 H CB 0.308 30.166 29.762 0.159 0.000 1.866 175 H HN 0.148 nan 8.280 nan 0.000 0.550 176 V N 1.545 121.422 119.914 -0.062 0.000 2.673 176 V HA 0.040 4.160 4.120 0.000 0.000 0.303 176 V C 1.045 177.119 176.094 -0.033 0.000 1.046 176 V CA -0.063 61.928 62.300 -0.516 0.000 1.126 176 V CB 0.192 31.736 31.823 -0.465 0.000 0.934 176 V HN 0.700 nan 8.190 nan 0.000 0.487 177 R N 6.638 127.062 120.500 -0.126 0.000 2.449 177 R HA 0.171 4.511 4.340 0.000 0.000 0.296 177 R C -2.005 174.231 176.300 -0.108 0.000 1.047 177 R CA -1.124 54.955 56.100 -0.034 0.000 1.018 177 R CB 0.534 30.798 30.300 -0.059 0.000 0.962 177 R HN 0.575 nan 8.270 nan 0.000 0.428 178 P HA 0.029 nan 4.420 nan 0.000 0.272 178 P C -0.881 176.156 177.300 -0.438 0.000 1.240 178 P CA -0.210 62.771 63.100 -0.198 0.000 0.791 178 P CB 0.716 32.339 31.700 -0.128 0.000 0.978 179 T N -1.064 113.237 114.554 -0.420 0.000 2.902 179 T HA 0.660 5.010 4.350 0.000 0.000 0.283 179 T C -0.077 174.309 174.700 -0.524 0.000 1.009 179 T CA -0.533 61.202 62.100 -0.608 0.000 1.051 179 T CB 0.373 69.069 68.868 -0.288 0.000 0.999 179 T HN 0.250 nan 8.240 nan 0.000 0.474 180 F N -0.782 119.156 119.950 -0.019 0.000 2.538 180 F HA 0.591 5.118 4.527 0.000 0.000 0.325 180 F C 0.135 175.911 175.800 -0.040 0.000 1.066 180 F CA -2.162 55.820 58.000 -0.029 0.000 0.946 180 F CB 0.165 39.141 39.000 -0.040 0.000 1.199 180 F HN 0.362 nan 8.300 nan 0.000 0.473 181 D N 1.332 121.842 120.400 0.184 0.000 2.450 181 D HA 0.043 4.683 4.640 0.000 0.000 0.247 181 D C 0.138 176.429 176.300 -0.015 0.000 1.162 181 D CA 0.568 54.618 54.000 0.084 0.000 0.879 181 D CB 0.672 41.496 40.800 0.040 0.000 1.163 181 D HN 0.531 nan 8.370 nan 0.000 0.472 182 D N 2.551 122.899 120.400 -0.086 0.000 2.433 182 D HA 0.055 4.695 4.640 0.000 0.000 0.211 182 D C -0.158 175.719 176.300 -0.705 0.000 1.114 182 D CA 0.109 53.867 54.000 -0.402 0.000 0.837 182 D CB 0.462 40.944 40.800 -0.531 0.000 0.984 182 D HN 0.272 nan 8.370 nan 0.000 0.505 183 F N -0.218 119.681 119.950 -0.085 0.000 2.563 183 F HA 0.397 4.924 4.527 0.000 0.000 0.316 183 F C 0.280 176.024 175.800 -0.094 0.000 1.076 183 F CA -1.145 56.824 58.000 -0.052 0.000 0.921 183 F CB 1.355 40.370 39.000 0.025 0.000 1.209 183 F HN -0.323 nan 8.300 nan 0.000 0.462 184 F N 0.393 120.478 119.950 0.224 0.000 2.375 184 F HA 0.322 4.849 4.527 0.000 0.000 0.313 184 F C 1.027 176.915 175.800 0.147 0.000 1.176 184 F CA -0.236 57.852 58.000 0.146 0.000 1.142 184 F CB 0.804 39.879 39.000 0.126 0.000 1.275 184 F HN 0.294 nan 8.300 nan 0.000 0.544 185 T N 3.786 118.542 114.554 0.336 0.000 2.916 185 T HA 0.097 4.447 4.350 0.000 0.000 0.303 185 T C -2.141 172.666 174.700 0.177 0.000 1.025 185 T CA -0.791 61.423 62.100 0.191 0.000 1.142 185 T CB 0.338 69.285 68.868 0.132 0.000 0.947 185 T HN 0.262 nan 8.240 nan 0.000 0.544 186 P HA 0.101 nan 4.420 nan 0.000 0.249 186 P C 0.955 178.285 177.300 0.050 0.000 1.737 186 P CA -0.153 63.007 63.100 0.099 0.000 1.128 186 P CB -0.178 31.557 31.700 0.058 0.000 1.942 187 V N -0.238 119.693 119.914 0.027 0.000 2.500 187 V HA 0.011 4.131 4.120 0.000 0.000 0.243 187 V C 1.102 177.087 176.094 -0.181 0.000 1.039 187 V CA 0.481 62.719 62.300 -0.103 0.000 1.053 187 V CB -1.807 29.898 31.823 -0.196 0.000 0.695 187 V HN 0.085 nan 8.190 nan 0.000 0.463 188 Y N 4.080 124.380 120.300 -0.001 0.000 2.619 188 Y HA 0.218 4.767 4.550 -0.000 0.000 0.339 188 Y C 1.414 177.315 175.900 0.002 0.000 1.224 188 Y CA -0.018 58.078 58.100 -0.007 0.000 1.946 188 Y CB -0.590 37.860 38.460 -0.018 0.000 1.957 188 Y HN 0.391 nan 8.280 nan 0.000 0.421 189 R N 0.000 120.526 120.500 0.043 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.124 56.100 0.041 0.000 0.921 189 R CB 0.000 30.301 30.300 0.002 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535