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_K 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 0.000 177.579 177.584 -0.008 0.000 1.274 36 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 36 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 37 A N 0.477 123.292 122.820 -0.009 0.000 2.389 37 A HA 1.025 5.345 4.320 0.000 0.000 0.293 37 A C 0.343 177.920 177.584 -0.012 0.000 1.186 37 A CA -0.290 51.741 52.037 -0.010 0.000 0.828 37 A CB 1.306 20.300 19.000 -0.010 0.000 1.369 37 A HN 2.372 nan 8.150 nan 0.000 0.446 38 G N -1.506 107.286 108.800 -0.014 0.000 2.498 38 G HA2 0.490 4.450 3.960 0.000 0.000 0.312 38 G HA3 0.490 4.450 3.960 0.000 0.000 0.312 38 G C -0.238 174.650 174.900 -0.019 0.000 1.230 38 G CA -0.314 44.776 45.100 -0.016 0.000 0.968 38 G HN 0.698 nan 8.290 nan 0.000 0.481 39 Q N 0.310 120.097 119.800 -0.022 0.000 2.247 39 Q HA 0.183 4.523 4.340 0.000 0.000 0.234 39 Q C 1.079 177.060 176.000 -0.031 0.000 0.899 39 Q CA -0.002 55.785 55.803 -0.026 0.000 0.951 39 Q CB -0.244 28.478 28.738 -0.027 0.000 1.057 39 Q HN 0.556 nan 8.270 nan 0.000 0.444 40 G N 0.814 109.598 108.800 -0.028 0.000 3.959 40 G HA2 0.185 4.145 3.960 0.000 0.000 0.298 40 G HA3 0.185 4.145 3.960 0.000 0.000 0.298 40 G C -0.540 174.342 174.900 -0.030 0.000 1.211 40 G CA -0.278 44.804 45.100 -0.030 0.000 1.001 40 G HN 0.075 nan 8.290 nan 0.000 0.561 41 K N 0.583 120.964 120.400 -0.032 0.000 2.426 41 K HA 0.632 4.952 4.320 0.000 0.000 0.254 41 K C -0.110 176.468 176.600 -0.037 0.000 0.936 41 K CA -0.639 55.630 56.287 -0.030 0.000 0.801 41 K CB 2.592 35.077 32.500 -0.024 0.000 1.139 41 K HN 0.147 nan 8.250 nan 0.000 0.424 42 A N 2.373 125.171 122.820 -0.038 0.000 2.332 42 A HA 0.334 4.654 4.320 0.000 0.000 0.258 42 A C -0.118 177.445 177.584 -0.035 0.000 1.087 42 A CA -0.504 51.506 52.037 -0.045 0.000 0.802 42 A CB 0.127 19.100 19.000 -0.045 0.000 1.042 42 A HN 0.783 nan 8.150 nan 0.000 0.489 43 I N 0.315 120.862 120.570 -0.038 0.000 2.452 43 I HA 0.311 4.481 4.170 0.000 0.000 0.287 43 I C 0.304 176.408 176.117 -0.022 0.000 1.079 43 I CA 0.081 61.363 61.300 -0.030 0.000 1.387 43 I CB 0.177 38.157 38.000 -0.033 0.000 1.404 43 I HN 0.599 nan 8.210 nan 0.000 0.522 44 K N 6.264 126.653 120.400 -0.019 0.000 2.144 44 K HA 0.710 5.030 4.320 0.000 0.000 0.270 44 K C -0.333 176.258 176.600 -0.014 0.000 1.005 44 K CA -0.623 55.657 56.287 -0.011 0.000 0.932 44 K CB 1.063 33.559 32.500 -0.006 0.000 1.021 44 K HN 0.862 nan 8.250 nan 0.000 0.462 45 A N 4.315 127.133 122.820 -0.003 0.000 2.425 45 A HA 0.235 4.555 4.320 0.000 0.000 0.249 45 A C 0.530 178.111 177.584 -0.006 0.000 1.084 45 A CA -0.593 51.441 52.037 -0.005 0.000 0.781 45 A CB -0.269 18.748 19.000 0.029 0.000 1.019 45 A HN 0.823 nan 8.150 nan 0.000 0.490 46 I N -0.112 120.420 120.570 -0.063 0.000 3.060 46 I HA 0.468 4.638 4.170 0.000 0.000 0.285 46 I C 0.749 176.914 176.117 0.080 0.000 1.190 46 I CA -0.514 60.752 61.300 -0.056 0.000 1.363 46 I CB 0.525 38.403 38.000 -0.204 0.000 1.396 46 I HN 0.706 nan 8.210 nan 0.000 0.607 47 A N 3.704 126.581 122.820 0.094 0.000 2.537 47 A HA 0.394 4.714 4.320 0.000 0.000 0.260 47 A C 1.297 179.026 177.584 0.242 0.000 1.082 47 A CA 0.562 52.680 52.037 0.136 0.000 0.765 47 A CB -1.073 17.983 19.000 0.092 0.000 1.019 47 A HN 1.784 nan 8.150 nan 0.000 0.507 48 G N 1.165 110.077 108.800 0.186 0.000 2.194 48 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 48 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 48 G C -0.039 174.895 174.900 0.056 0.000 0.987 48 G CA 0.491 45.661 45.100 0.116 0.000 0.635 48 G HN 0.801 nan 8.290 nan 0.000 0.520 49 Y N 1.228 121.533 120.300 0.009 0.000 2.567 49 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 49 Y C 0.782 176.652 175.900 -0.049 0.000 1.106 49 Y CA -0.510 57.580 58.100 -0.017 0.000 1.157 49 Y CB 2.137 40.587 38.460 -0.017 0.000 1.277 49 Y HN 0.526 nan 8.280 nan 0.000 0.490 50 S N 0.261 115.975 115.700 0.023 0.000 2.697 50 S HA 0.795 5.265 4.470 0.000 0.000 0.289 50 S C -1.355 173.138 174.600 -0.178 0.000 1.149 50 S CA -0.920 57.251 58.200 -0.048 0.000 0.850 50 S CB 1.597 64.779 63.200 -0.030 0.000 1.151 50 S HN 0.466 nan 8.310 nan 0.000 0.491 51 I N 1.725 122.244 120.570 -0.086 0.000 2.389 51 I HA 0.385 4.555 4.170 0.000 0.000 0.288 51 I C -0.466 175.672 176.117 0.035 0.000 0.999 51 I CA -0.444 60.822 61.300 -0.056 0.000 1.129 51 I CB 2.036 40.041 38.000 0.009 0.000 1.288 51 I HN 0.565 nan 8.210 nan 0.000 0.444 52 S N 6.323 122.094 115.700 0.117 0.000 2.480 52 S HA 0.495 4.965 4.470 0.000 0.000 0.286 52 S C -0.455 174.316 174.600 0.285 0.000 1.180 52 S CA -0.796 57.592 58.200 0.314 0.000 1.075 52 S CB 0.995 64.544 63.200 0.582 0.000 0.996 52 S HN 0.436 nan 8.310 nan 0.000 0.487 53 K N 2.064 122.636 120.400 0.287 0.000 2.316 53 K HA 0.687 5.007 4.320 0.000 0.000 0.251 53 K C -1.116 175.692 176.600 0.347 0.000 0.934 53 K CA -0.824 55.572 56.287 0.181 0.000 0.802 53 K CB 2.010 34.605 32.500 0.160 0.000 1.171 53 K HN 0.749 nan 8.250 nan 0.000 0.426 54 W N 0.809 122.153 121.300 0.074 0.000 2.989 54 W HA 0.379 5.039 4.660 -0.000 0.000 0.344 54 W C -1.435 175.063 176.519 -0.035 0.000 1.233 54 W CA -0.786 56.576 57.345 0.029 0.000 1.187 54 W CB 0.514 29.981 29.460 0.013 0.000 1.443 54 W HN 0.654 nan 8.180 nan 0.000 0.573 55 E N 1.549 121.858 120.200 0.181 0.000 2.404 55 E HA 0.894 5.244 4.350 0.000 0.000 0.264 55 E C -1.353 175.257 176.600 0.016 0.000 0.946 55 E CA -1.592 54.747 56.400 -0.102 0.000 0.806 55 E CB 2.255 31.759 29.700 -0.328 0.000 1.334 55 E HN 1.009 nan 8.360 nan 0.000 0.429 56 A N 0.641 123.386 122.820 -0.125 0.000 2.513 56 A HA 0.471 4.791 4.320 0.000 0.000 0.296 56 A C -0.997 176.518 177.584 -0.114 0.000 1.052 56 A CA -0.661 51.339 52.037 -0.061 0.000 0.714 56 A CB 1.985 20.976 19.000 -0.016 0.000 1.279 56 A HN 0.382 nan 8.150 nan 0.000 0.397 57 S N 0.943 116.596 115.700 -0.078 0.000 2.562 57 S HA 0.595 5.065 4.470 0.000 0.000 0.275 57 S C 0.919 175.486 174.600 -0.055 0.000 1.281 57 S CA 0.308 58.464 58.200 -0.074 0.000 1.045 57 S CB 0.443 63.613 63.200 -0.050 0.000 0.962 57 S HN 1.736 nan 8.310 nan 0.000 0.503 58 S N 3.489 119.159 115.700 -0.050 0.000 2.624 58 S HA 0.402 4.872 4.470 0.000 0.000 0.263 58 S C -0.665 173.920 174.600 -0.025 0.000 1.287 58 S CA -0.617 57.563 58.200 -0.034 0.000 0.990 58 S CB 0.436 63.621 63.200 -0.025 0.000 0.950 58 S HN 0.707 nan 8.310 nan 0.000 0.561 59 D N 0.391 120.779 120.400 -0.019 0.000 2.299 59 D HA 0.549 5.189 4.640 0.000 0.000 0.243 59 D C 0.166 176.458 176.300 -0.013 0.000 0.982 59 D CA -0.336 53.655 54.000 -0.015 0.000 0.924 59 D CB 1.731 42.523 40.800 -0.013 0.000 1.238 59 D HN 0.867 nan 8.370 nan 0.000 0.484 60 A N 1.164 123.976 122.820 -0.013 0.000 2.583 60 A HA 0.225 4.545 4.320 0.000 0.000 0.231 60 A C 0.117 177.692 177.584 -0.016 0.000 1.065 60 A CA 0.383 52.411 52.037 -0.015 0.000 0.760 60 A CB 0.056 19.048 19.000 -0.013 0.000 1.001 60 A HN 0.615 nan 8.150 nan 0.000 0.509 61 I N 1.439 121.994 120.570 -0.026 0.000 2.571 61 I HA 0.459 4.629 4.170 0.000 0.000 0.289 61 I C 0.215 176.301 176.117 -0.053 0.000 1.115 61 I CA -0.339 60.940 61.300 -0.035 0.000 1.045 61 I CB 2.100 40.076 38.000 -0.041 0.000 1.238 61 I HN 0.865 nan 8.210 nan 0.000 0.424 62 T N 4.139 118.664 114.554 -0.049 0.000 2.913 62 T HA 0.680 5.030 4.350 0.000 0.000 0.287 62 T C 0.605 175.251 174.700 -0.090 0.000 1.008 62 T CA -0.320 61.748 62.100 -0.054 0.000 1.067 62 T CB 1.421 70.271 68.868 -0.030 0.000 0.996 62 T HN 0.884 nan 8.240 nan 0.000 0.513 63 A N 2.860 125.628 122.820 -0.086 0.000 2.616 63 A HA 0.224 4.544 4.320 0.000 0.000 0.234 63 A C 1.348 178.859 177.584 -0.121 0.000 1.024 63 A CA 0.063 52.032 52.037 -0.114 0.000 0.758 63 A CB -0.474 18.487 19.000 -0.065 0.000 0.939 63 A HN 1.011 nan 8.150 nan 0.000 0.510 64 K N -1.610 118.665 120.400 -0.208 0.000 3.445 64 K HA -0.266 4.054 4.320 0.000 0.000 0.316 64 K C 0.576 177.162 176.600 -0.025 0.000 1.278 64 K CA 1.560 57.793 56.287 -0.090 0.000 0.976 64 K CB -2.810 29.723 32.500 0.055 0.000 1.238 64 K HN 1.596 nan 8.250 nan 0.000 0.430 65 A N 0.809 123.564 122.820 -0.109 0.000 2.296 65 A HA 0.537 4.857 4.320 0.000 0.000 0.264 65 A C 0.252 177.871 177.584 0.059 0.000 1.097 65 A CA 0.399 52.435 52.037 -0.002 0.000 0.811 65 A CB 0.538 19.528 19.000 -0.017 0.000 1.072 65 A HN 0.165 nan 8.150 nan 0.000 0.495 66 T N 2.289 116.933 114.554 0.151 0.000 3.089 66 T HA 0.266 4.616 4.350 0.000 0.000 0.340 66 T C -0.639 174.194 174.700 0.223 0.000 1.008 66 T CA -0.597 61.658 62.100 0.259 0.000 1.096 66 T CB 0.075 69.167 68.868 0.373 0.000 1.024 66 T HN 0.652 nan 8.240 nan 0.000 0.477 67 N N 1.857 120.652 118.700 0.159 0.000 2.326 67 N HA 0.581 5.321 4.740 0.000 0.000 0.239 67 N C -0.046 175.524 175.510 0.101 0.000 1.301 67 N CA -0.499 52.612 53.050 0.102 0.000 0.909 67 N CB 0.467 38.983 38.487 0.049 0.000 1.156 67 N HN 0.738 nan 8.380 nan 0.000 0.462 68 A N 1.097 123.917 122.820 -0.001 0.000 2.984 68 A HA 0.294 4.614 4.320 0.000 0.000 0.320 68 A C 0.109 177.573 177.584 -0.200 0.000 1.142 68 A CA -0.737 51.185 52.037 -0.192 0.000 0.772 68 A CB -0.253 18.639 19.000 -0.181 0.000 1.195 68 A HN 0.613 nan 8.150 nan 0.000 0.459 69 M N 0.589 120.087 119.600 -0.170 0.000 2.202 69 M HA 0.611 5.091 4.480 0.000 0.000 0.316 69 M C 0.167 176.368 176.300 -0.165 0.000 1.138 69 M CA 0.001 55.225 55.300 -0.126 0.000 1.151 69 M CB 0.463 33.013 32.600 -0.084 0.000 1.422 69 M HN 0.543 nan 8.290 nan 0.000 0.471 70 S N 0.508 116.142 115.700 -0.111 0.000 2.607 70 S HA 0.734 5.204 4.470 0.000 0.000 0.303 70 S C -0.450 174.116 174.600 -0.055 0.000 1.086 70 S CA -0.981 57.156 58.200 -0.105 0.000 0.995 70 S CB 1.383 64.531 63.200 -0.088 0.000 1.084 70 S HN 0.545 nan 8.310 nan 0.000 0.507 71 I N 2.015 122.558 120.570 -0.044 0.000 2.496 71 I HA 0.272 4.442 4.170 0.000 0.000 0.285 71 I C 0.314 176.435 176.117 0.006 0.000 1.080 71 I CA 0.644 61.966 61.300 0.036 0.000 1.404 71 I CB 0.750 38.774 38.000 0.040 0.000 1.403 71 I HN 0.708 nan 8.210 nan 0.000 0.539 72 T N 7.126 121.687 114.554 0.012 0.000 2.864 72 T HA 0.477 4.827 4.350 0.000 0.000 0.299 72 T C -0.181 174.278 174.700 -0.402 0.000 1.011 72 T CA -0.638 61.375 62.100 -0.145 0.000 0.975 72 T CB 0.549 69.338 68.868 -0.132 0.000 0.962 72 T HN 0.078 nan 8.240 nan 0.000 0.448 73 L N 4.609 125.579 121.223 -0.423 0.000 2.483 73 L HA 0.305 4.645 4.340 0.000 0.000 0.275 73 L C -1.930 174.531 176.870 -0.682 0.000 1.220 73 L CA -1.296 53.129 54.840 -0.692 0.000 0.833 73 L CB -0.476 41.335 42.059 -0.413 0.000 1.102 73 L HN 0.374 nan 8.230 nan 0.000 0.490 74 P HA 0.058 nan 4.420 nan 0.000 0.275 74 P C 0.628 177.788 177.300 -0.234 0.000 1.228 74 P CA -0.262 62.572 63.100 -0.443 0.000 0.786 74 P CB 0.444 31.935 31.700 -0.348 0.000 0.927 75 H N 2.696 121.650 119.070 -0.193 0.000 2.292 75 H HA -0.233 4.323 4.556 0.000 0.000 0.292 75 H C 0.970 176.229 175.328 -0.115 0.000 1.100 75 H CA 2.421 58.387 56.048 -0.135 0.000 1.238 75 H CB -0.067 29.640 29.762 -0.093 0.000 1.355 75 H HN 0.450 nan 8.280 nan 0.000 0.484 76 E N 0.376 120.632 120.200 0.093 0.000 2.273 76 E HA -0.119 4.231 4.350 0.000 0.000 0.198 76 E C 2.179 178.749 176.600 -0.050 0.000 1.002 76 E CA 0.851 57.283 56.400 0.053 0.000 0.828 76 E CB -0.207 29.522 29.700 0.049 0.000 0.747 76 E HN 0.504 nan 8.360 nan 0.000 0.491 77 L N -0.196 120.951 121.223 -0.127 0.000 2.640 77 L HA 0.173 4.513 4.340 0.000 0.000 0.230 77 L C 1.291 178.038 176.870 -0.206 0.000 1.123 77 L CA 0.006 54.740 54.840 -0.177 0.000 0.900 77 L CB 0.323 42.252 42.059 -0.216 0.000 1.146 77 L HN -0.014 nan 8.230 nan 0.000 0.484 78 S N -0.393 115.162 115.700 -0.241 0.000 2.522 78 S HA -0.028 4.442 4.470 0.000 0.000 0.227 78 S C 1.187 175.665 174.600 -0.203 0.000 0.986 78 S CA 0.261 58.307 58.200 -0.257 0.000 0.929 78 S CB -0.128 62.851 63.200 -0.367 0.000 0.769 78 S HN 0.575 nan 8.310 nan 0.000 0.529 79 S N 1.406 117.005 115.700 -0.169 0.000 2.576 79 S HA 0.162 4.632 4.470 0.000 0.000 0.272 79 S C 0.890 175.427 174.600 -0.104 0.000 1.352 79 S CA -0.389 57.739 58.200 -0.119 0.000 1.021 79 S CB 0.652 63.801 63.200 -0.085 0.000 0.887 79 S HN 0.088 nan 8.310 nan 0.000 0.542 80 E N 0.979 121.130 120.200 -0.082 0.000 2.106 80 E HA -0.049 4.301 4.350 0.000 0.000 0.192 80 E C 1.872 178.430 176.600 -0.069 0.000 0.984 80 E CA 1.240 57.598 56.400 -0.071 0.000 0.806 80 E CB -0.283 29.384 29.700 -0.055 0.000 0.750 80 E HN 0.754 nan 8.360 nan 0.000 0.458 81 K N 0.628 120.989 120.400 -0.066 0.000 2.063 81 K HA -0.115 4.205 4.320 0.000 0.000 0.208 81 K C 1.489 178.037 176.600 -0.086 0.000 1.048 81 K CA 1.603 57.851 56.287 -0.066 0.000 0.928 81 K CB -0.142 32.323 32.500 -0.059 0.000 0.713 81 K HN 0.067 nan 8.250 nan 0.000 0.442 82 N N 0.389 119.027 118.700 -0.103 0.000 2.251 82 N HA -0.051 4.689 4.740 0.000 0.000 0.181 82 N C 1.040 176.467 175.510 -0.139 0.000 1.019 82 N CA 0.852 53.821 53.050 -0.134 0.000 0.862 82 N CB -0.082 38.314 38.487 -0.152 0.000 0.992 82 N HN 0.199 nan 8.380 nan 0.000 0.429 83 K N 1.015 121.341 120.400 -0.122 0.000 2.589 83 K HA -0.088 4.232 4.320 0.000 0.000 0.195 83 K C 0.428 176.979 176.600 -0.082 0.000 1.042 83 K CA 0.760 56.982 56.287 -0.108 0.000 0.940 83 K CB 0.000 32.441 32.500 -0.098 0.000 0.776 83 K HN 0.378 nan 8.250 nan 0.000 0.487 84 E N 0.087 120.239 120.200 -0.080 0.000 2.583 84 E HA 0.122 4.472 4.350 0.000 0.000 0.213 84 E C -0.504 176.063 176.600 -0.054 0.000 0.989 84 E CA -0.223 56.144 56.400 -0.056 0.000 0.991 84 E CB 0.517 30.189 29.700 -0.048 0.000 1.040 84 E HN 0.147 nan 8.360 nan 0.000 0.481 85 L N 2.201 123.375 121.223 -0.081 0.000 2.410 85 L HA 0.143 4.483 4.340 0.000 0.000 0.273 85 L C 0.505 177.367 176.870 -0.013 0.000 1.152 85 L CA 0.067 54.861 54.840 -0.078 0.000 0.855 85 L CB 0.469 42.441 42.059 -0.145 0.000 1.129 85 L HN -0.139 nan 8.230 nan 0.000 0.463 86 K N 2.397 122.808 120.400 0.017 0.000 2.298 86 K HA 0.300 4.620 4.320 0.000 0.000 0.280 86 K C -0.566 176.177 176.600 0.238 0.000 1.032 86 K CA -0.506 55.845 56.287 0.107 0.000 0.958 86 K CB 1.486 34.055 32.500 0.115 0.000 0.978 86 K HN 0.281 nan 8.250 nan 0.000 0.472 87 V N 2.185 122.246 119.914 0.246 0.000 2.686 87 V HA 0.208 4.328 4.120 0.000 0.000 0.295 87 V C 1.040 177.309 176.094 0.292 0.000 1.057 87 V CA 0.061 62.540 62.300 0.299 0.000 1.012 87 V CB 1.502 33.464 31.823 0.231 0.000 1.006 87 V HN 1.077 nan 8.190 nan 0.000 0.477 88 G N 3.688 112.633 108.800 0.242 0.000 2.727 88 G HA2 0.292 4.253 3.960 0.000 0.000 0.212 88 G HA3 0.292 4.253 3.960 0.000 0.000 0.212 88 G C 0.149 175.101 174.900 0.087 0.000 2.076 88 G CA -0.487 44.648 45.100 0.058 0.000 0.744 88 G HN 0.534 nan 8.290 nan 0.000 0.775 89 R N -0.961 119.575 120.500 0.061 0.000 2.573 89 R HA 0.661 5.001 4.340 0.000 0.000 0.272 89 R C -1.356 175.045 176.300 0.169 0.000 1.009 89 R CA -0.438 55.724 56.100 0.104 0.000 1.059 89 R CB 2.269 32.596 30.300 0.046 0.000 1.112 89 R HN 0.167 nan 8.270 nan 0.000 0.517 90 V N 3.002 123.068 119.914 0.252 0.000 2.638 90 V HA 0.358 4.478 4.120 0.000 0.000 0.306 90 V C -1.180 175.102 176.094 0.314 0.000 1.052 90 V CA -0.833 61.627 62.300 0.266 0.000 0.885 90 V CB 1.870 33.895 31.823 0.337 0.000 0.999 90 V HN 0.468 nan 8.190 nan 0.000 0.424 91 L N 5.492 126.839 121.223 0.206 0.000 2.346 91 L HA 0.806 5.146 4.340 0.000 0.000 0.274 91 L C -1.102 175.903 176.870 0.225 0.000 1.007 91 L CA -0.302 54.670 54.840 0.220 0.000 0.818 91 L CB 1.696 43.859 42.059 0.173 0.000 1.284 91 L HN 0.687 nan 8.230 nan 0.000 0.424 92 L N 5.557 126.945 121.223 0.275 0.000 2.438 92 L HA 0.673 5.013 4.340 0.000 0.000 0.270 92 L C -1.716 175.334 176.870 0.301 0.000 0.972 92 L CA -0.297 54.671 54.840 0.213 0.000 0.831 92 L CB 1.260 43.459 42.059 0.233 0.000 1.273 92 L HN 0.851 nan 8.230 nan 0.000 0.405 93 W N 4.420 125.774 121.300 0.089 0.000 3.029 93 W HA 0.647 5.307 4.660 0.000 0.000 0.339 93 W C -2.431 174.178 176.519 0.150 0.000 1.198 93 W CA -1.197 56.203 57.345 0.092 0.000 1.148 93 W CB 1.087 30.573 29.460 0.044 0.000 1.451 93 W HN 0.304 nan 8.180 nan 0.000 0.564 94 L N 1.863 123.282 121.223 0.328 0.000 2.334 94 L HA 0.785 5.125 4.340 0.000 0.000 0.276 94 L C 0.484 177.523 176.870 0.283 0.000 1.014 94 L CA -0.881 54.064 54.840 0.175 0.000 0.815 94 L CB 1.979 44.127 42.059 0.148 0.000 1.268 94 L HN 0.685 nan 8.230 nan 0.000 0.428 95 G N 3.611 112.511 108.800 0.166 0.000 2.588 95 G HA2 0.657 4.617 3.960 0.000 0.000 0.312 95 G HA3 0.657 4.617 3.960 0.000 0.000 0.312 95 G C -0.748 174.224 174.900 0.119 0.000 1.257 95 G CA -0.357 44.876 45.100 0.221 0.000 0.994 95 G HN 0.344 nan 8.290 nan 0.000 0.498 96 L N 2.108 123.401 121.223 0.118 0.000 2.322 96 L HA 0.533 4.873 4.340 0.000 0.000 0.269 96 L C -0.091 176.819 176.870 0.066 0.000 1.012 96 L CA -1.364 53.521 54.840 0.075 0.000 0.815 96 L CB 1.579 43.680 42.059 0.070 0.000 1.295 96 L HN 0.093 nan 8.230 nan 0.000 0.438 97 L N 1.942 123.192 121.223 0.045 0.000 2.439 97 L HA 0.153 4.493 4.340 0.000 0.000 0.269 97 L C -1.255 175.639 176.870 0.039 0.000 1.179 97 L CA -1.178 53.685 54.840 0.039 0.000 0.828 97 L CB 0.342 42.417 42.059 0.026 0.000 1.106 97 L HN 0.366 nan 8.230 nan 0.000 0.467 98 P HA -0.148 nan 4.420 nan 0.000 0.216 98 P C 1.673 178.989 177.300 0.026 0.000 1.150 98 P CA 1.441 64.560 63.100 0.033 0.000 0.837 98 P CB 0.292 32.010 31.700 0.029 0.000 0.786 99 S N -1.017 114.696 115.700 0.022 0.000 2.368 99 S HA -0.084 4.386 4.470 0.000 0.000 0.225 99 S C 1.063 175.672 174.600 0.015 0.000 1.030 99 S CA 0.453 58.662 58.200 0.016 0.000 0.999 99 S CB -1.768 61.440 63.200 0.013 0.000 0.844 99 S HN -0.081 nan 8.310 nan 0.000 0.459 100 V N 3.304 123.228 119.914 0.017 0.000 2.707 100 V HA 0.212 4.332 4.120 0.000 0.000 0.291 100 V C 0.876 176.979 176.094 0.014 0.000 1.002 100 V CA 0.355 62.663 62.300 0.013 0.000 1.200 100 V CB -1.904 29.931 31.823 0.019 0.000 0.854 100 V HN 0.698 nan 8.190 nan 0.000 0.462 101 A N 4.742 127.566 122.820 0.006 0.000 2.256 101 A HA 0.976 5.296 4.320 0.000 0.000 0.318 101 A C 0.757 178.342 177.584 0.002 0.000 1.103 101 A CA 0.235 52.276 52.037 0.007 0.000 0.860 101 A CB 1.097 20.100 19.000 0.004 0.000 1.182 101 A HN 2.148 nan 8.150 nan 0.000 0.501 102 G N -0.452 108.352 108.800 0.007 0.000 2.582 102 G HA2 0.053 4.013 3.960 0.000 0.000 0.222 102 G HA3 0.053 4.013 3.960 0.000 0.000 0.222 102 G C -0.313 174.600 174.900 0.022 0.000 1.311 102 G CA -0.007 45.096 45.100 0.005 0.000 0.915 102 G HN 1.049 nan 8.290 nan 0.000 0.528 103 R N -0.328 120.192 120.500 0.033 0.000 2.437 103 R HA 0.639 4.979 4.340 0.000 0.000 0.310 103 R C -0.393 175.964 176.300 0.095 0.000 0.955 103 R CA -0.935 55.210 56.100 0.074 0.000 0.851 103 R CB 0.673 31.037 30.300 0.107 0.000 1.161 103 R HN 0.487 nan 8.270 nan 0.000 0.446 104 I N 3.630 124.263 120.570 0.105 0.000 2.441 104 I HA 0.440 4.610 4.170 0.000 0.000 0.295 104 I C -0.298 175.931 176.117 0.187 0.000 0.994 104 I CA -0.751 60.628 61.300 0.131 0.000 1.144 104 I CB 1.634 39.692 38.000 0.096 0.000 1.314 104 I HN 0.579 nan 8.210 nan 0.000 0.445 105 K N 3.795 124.352 120.400 0.260 0.000 2.422 105 K HA 0.905 5.225 4.320 0.000 0.000 0.251 105 K C -1.135 175.750 176.600 0.475 0.000 0.933 105 K CA -0.697 55.764 56.287 0.289 0.000 0.798 105 K CB 3.236 35.785 32.500 0.081 0.000 1.238 105 K HN 0.785 nan 8.250 nan 0.000 0.428 106 A N 0.910 124.026 122.820 0.494 0.000 2.594 106 A HA 0.883 5.203 4.320 0.000 0.000 0.291 106 A C -1.228 176.519 177.584 0.273 0.000 1.105 106 A CA -0.694 51.585 52.037 0.404 0.000 0.694 106 A CB 1.039 20.181 19.000 0.237 0.000 1.291 106 A HN 1.048 nan 8.150 nan 0.000 0.410 107 C N -1.457 117.916 119.300 0.123 0.000 3.231 107 C HA 0.759 5.219 4.460 0.000 0.000 0.343 107 C C -1.469 173.580 174.990 0.098 0.000 1.349 107 C CA -0.669 58.424 59.018 0.125 0.000 1.209 107 C CB 0.552 28.255 27.740 -0.061 0.000 1.475 107 C HN 1.088 nan 8.230 nan 0.000 0.460 108 V N 1.628 121.605 119.914 0.104 0.000 2.448 108 V HA 0.923 5.043 4.120 0.000 0.000 0.295 108 V C 0.489 176.618 176.094 0.057 0.000 1.025 108 V CA 0.781 63.053 62.300 -0.048 0.000 0.859 108 V CB 1.021 32.654 31.823 -0.317 0.000 0.988 108 V HN 1.751 nan 8.190 nan 0.000 0.431 109 A N 3.824 126.729 122.820 0.142 0.000 2.581 109 A HA 0.753 5.073 4.320 0.000 0.000 0.290 109 A C -0.748 176.955 177.584 0.197 0.000 1.119 109 A CA -0.824 51.319 52.037 0.176 0.000 0.670 109 A CB 1.143 20.194 19.000 0.085 0.000 1.280 109 A HN 0.697 nan 8.150 nan 0.000 0.425 110 E N 0.803 121.093 120.200 0.151 0.000 2.392 110 E HA 0.216 4.566 4.350 0.000 0.000 0.256 110 E C -0.675 176.026 176.600 0.169 0.000 1.145 110 E CA -0.422 56.052 56.400 0.122 0.000 0.929 110 E CB 0.421 30.173 29.700 0.087 0.000 0.998 110 E HN 0.434 nan 8.360 nan 0.000 0.442 111 K N 1.789 122.270 120.400 0.136 0.000 2.504 111 K HA -0.118 4.202 4.320 0.000 0.000 0.278 111 K C -0.155 176.531 176.600 0.144 0.000 1.025 111 K CA 0.660 57.050 56.287 0.172 0.000 1.093 111 K CB 0.214 32.768 32.500 0.089 0.000 0.873 111 K HN 0.253 nan 8.250 nan 0.000 0.483 112 Q N 1.516 121.427 119.800 0.185 0.000 2.266 112 Q HA 0.395 4.735 4.340 0.000 0.000 0.261 112 Q C 0.355 176.386 176.000 0.052 0.000 0.985 112 Q CA -0.048 55.776 55.803 0.035 0.000 0.873 112 Q CB 1.836 30.472 28.738 -0.170 0.000 1.306 112 Q HN 0.653 nan 8.270 nan 0.000 0.447 113 A N 2.620 125.452 122.820 0.021 0.000 1.898 113 A HA -0.080 4.240 4.320 0.000 0.000 0.216 113 A C 0.403 178.005 177.584 0.031 0.000 1.181 113 A CA 1.245 53.298 52.037 0.027 0.000 0.620 113 A CB 0.046 19.055 19.000 0.015 0.000 0.819 113 A HN 0.568 nan 8.150 nan 0.000 0.442 114 Q N -1.946 117.859 119.800 0.009 0.000 2.327 114 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 114 Q C 0.552 176.545 176.000 -0.013 0.000 1.022 114 Q CA 0.292 56.105 55.803 0.016 0.000 0.773 114 Q CB 1.548 30.291 28.738 0.009 0.000 1.251 114 Q HN 0.286 nan 8.270 nan 0.000 0.457 115 A N 3.825 126.680 122.820 0.057 0.000 1.869 115 A HA -0.254 4.066 4.320 0.000 0.000 0.218 115 A C 1.538 179.135 177.584 0.022 0.000 1.203 115 A CA 1.904 53.985 52.037 0.074 0.000 0.638 115 A CB -0.516 18.647 19.000 0.271 0.000 0.831 115 A HN 0.874 nan 8.150 nan 0.000 0.450 116 E N -0.521 119.747 120.200 0.114 0.000 2.136 116 E HA -0.322 4.028 4.350 0.000 0.000 0.208 116 E C 2.265 178.936 176.600 0.119 0.000 1.035 116 E CA 1.627 58.108 56.400 0.135 0.000 0.838 116 E CB -0.633 29.109 29.700 0.069 0.000 0.748 116 E HN 0.639 nan 8.360 nan 0.000 0.459 117 A N 1.142 123.967 122.820 0.008 0.000 2.076 117 A HA -0.093 4.227 4.320 0.000 0.000 0.220 117 A C 2.402 179.930 177.584 -0.093 0.000 1.160 117 A CA 1.805 53.825 52.037 -0.028 0.000 0.653 117 A CB -0.478 18.494 19.000 -0.048 0.000 0.801 117 A HN 0.305 nan 8.150 nan 0.000 0.455 118 A N -0.537 122.119 122.820 -0.273 0.000 1.917 118 A HA -0.134 4.186 4.320 0.000 0.000 0.219 118 A C 1.795 179.194 177.584 -0.309 0.000 1.182 118 A CA 1.671 53.423 52.037 -0.476 0.000 0.633 118 A CB -0.875 17.460 19.000 -1.109 0.000 0.819 118 A HN 0.531 nan 8.150 nan 0.000 0.448 119 F N 0.026 119.910 119.950 -0.110 0.000 2.494 119 F HA -0.112 4.415 4.527 0.000 0.000 0.298 119 F C 2.506 178.279 175.800 -0.046 0.000 1.106 119 F CA 1.402 59.372 58.000 -0.050 0.000 1.452 119 F CB -0.228 38.730 39.000 -0.070 0.000 1.085 119 F HN 0.341 nan 8.300 nan 0.000 0.569 120 Q N -0.483 119.362 119.800 0.075 0.000 2.398 120 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 120 Q C 1.892 177.898 176.000 0.010 0.000 0.932 120 Q CA 1.097 56.922 55.803 0.037 0.000 0.916 120 Q CB 0.384 29.133 28.738 0.017 0.000 1.024 120 Q HN 0.496 nan 8.270 nan 0.000 0.504 121 V N -4.501 115.406 119.914 -0.012 0.000 3.562 121 V HA 0.437 4.557 4.120 0.000 0.000 0.270 121 V C 0.796 176.889 176.094 -0.002 0.000 1.418 121 V CA -0.116 62.176 62.300 -0.013 0.000 1.033 121 V CB -0.014 31.794 31.823 -0.025 0.000 0.820 121 V HN 0.049 nan 8.190 nan 0.000 0.441 122 A N 1.060 123.876 122.820 -0.006 0.000 2.531 122 A HA 0.449 4.769 4.320 0.000 0.000 0.236 122 A C 0.894 178.526 177.584 0.080 0.000 1.062 122 A CA 0.119 52.190 52.037 0.058 0.000 0.760 122 A CB -0.006 19.013 19.000 0.031 0.000 0.995 122 A HN 0.540 nan 8.150 nan 0.000 0.501 123 L N 0.829 122.132 121.223 0.134 0.000 2.599 123 L HA 0.286 4.626 4.340 0.000 0.000 0.230 123 L C 0.921 177.751 176.870 -0.066 0.000 1.141 123 L CA 0.832 55.695 54.840 0.039 0.000 0.877 123 L CB -0.760 41.313 42.059 0.023 0.000 1.009 123 L HN 0.844 nan 8.230 nan 0.000 0.447 124 A N -0.520 122.255 122.820 -0.076 0.000 2.582 124 A HA 0.648 4.968 4.320 0.000 0.000 0.297 124 A C -1.350 176.188 177.584 -0.076 0.000 1.059 124 A CA -0.414 51.472 52.037 -0.252 0.000 0.705 124 A CB 1.496 20.044 19.000 -0.753 0.000 1.279 124 A HN -0.202 nan 8.150 nan 0.000 0.404 125 V N 0.959 120.868 119.914 -0.009 0.000 2.623 125 V HA 0.711 4.831 4.120 0.000 0.000 0.304 125 V C 0.435 176.599 176.094 0.117 0.000 1.054 125 V CA -0.220 62.151 62.300 0.119 0.000 0.882 125 V CB 1.735 33.682 31.823 0.206 0.000 1.002 125 V HN 1.749 nan 8.190 nan 0.000 0.424 126 A N 2.928 125.848 122.820 0.167 0.000 2.354 126 A HA 0.614 4.934 4.320 0.000 0.000 0.281 126 A C -0.342 177.345 177.584 0.172 0.000 1.174 126 A CA 0.015 52.146 52.037 0.158 0.000 0.828 126 A CB 0.166 19.277 19.000 0.185 0.000 1.099 126 A HN 0.790 nan 8.150 nan 0.000 0.516 127 D N 2.224 122.702 120.400 0.129 0.000 2.620 127 D HA 0.225 4.865 4.640 0.000 0.000 0.252 127 D C 1.205 177.562 176.300 0.095 0.000 1.207 127 D CA 0.218 54.287 54.000 0.114 0.000 0.884 127 D CB 1.627 42.477 40.800 0.084 0.000 1.262 127 D HN 0.415 nan 8.370 nan 0.000 0.552 128 S N 1.858 117.618 115.700 0.101 0.000 2.465 128 S HA -0.197 4.273 4.470 0.000 0.000 0.241 128 S C 1.640 176.278 174.600 0.064 0.000 1.000 128 S CA 1.414 59.666 58.200 0.086 0.000 0.964 128 S CB -0.269 62.983 63.200 0.085 0.000 0.763 128 S HN 0.386 nan 8.310 nan 0.000 0.512 129 S N 0.553 116.287 115.700 0.056 0.000 2.527 129 S HA 0.202 4.672 4.470 0.000 0.000 0.222 129 S C 0.739 175.358 174.600 0.032 0.000 0.985 129 S CA -0.391 57.834 58.200 0.040 0.000 0.921 129 S CB -0.156 63.065 63.200 0.035 0.000 0.772 129 S HN 0.305 nan 8.310 nan 0.000 0.529 130 K N 1.435 121.857 120.400 0.036 0.000 2.102 130 K HA 0.327 4.647 4.320 0.000 0.000 0.244 130 K C 1.020 177.633 176.600 0.022 0.000 1.021 130 K CA -0.553 55.749 56.287 0.026 0.000 0.913 130 K CB 0.331 32.847 32.500 0.027 0.000 1.062 130 K HN 0.041 nan 8.250 nan 0.000 0.485 131 E N 0.406 120.613 120.200 0.012 0.000 2.051 131 E HA -0.063 4.287 4.350 0.000 0.000 0.192 131 E C 0.207 176.809 176.600 0.004 0.000 0.991 131 E CA 1.017 57.420 56.400 0.005 0.000 0.799 131 E CB 0.149 29.847 29.700 -0.004 0.000 0.748 131 E HN 0.211 nan 8.360 nan 0.000 0.449 132 V N 2.010 121.926 119.914 0.004 0.000 2.328 132 V HA 0.136 4.256 4.120 0.000 0.000 0.278 132 V C 0.178 176.290 176.094 0.031 0.000 1.021 132 V CA -0.428 61.873 62.300 0.002 0.000 0.838 132 V CB 1.751 33.565 31.823 -0.014 0.000 0.999 132 V HN -0.183 nan 8.190 nan 0.000 0.447 133 V N 4.994 124.942 119.914 0.056 0.000 2.096 133 V HA 0.710 4.830 4.120 0.000 0.000 0.259 133 V C 0.597 176.780 176.094 0.149 0.000 1.420 133 V CA 0.312 62.674 62.300 0.103 0.000 1.336 133 V CB -0.221 31.678 31.823 0.127 0.000 1.394 133 V HN 0.995 nan 8.190 nan 0.000 0.494 134 A N 2.565 125.453 122.820 0.113 0.000 2.609 134 A HA 0.976 5.296 4.320 0.000 0.000 0.291 134 A C -0.797 176.829 177.584 0.071 0.000 1.096 134 A CA -0.223 51.900 52.037 0.144 0.000 0.684 134 A CB 1.871 20.941 19.000 0.117 0.000 1.282 134 A HN 1.011 nan 8.150 nan 0.000 0.412 135 A N 0.594 123.455 122.820 0.067 0.000 2.357 135 A HA 0.663 4.983 4.320 0.000 0.000 0.295 135 A C -0.766 176.718 177.584 -0.166 0.000 1.121 135 A CA -0.324 51.652 52.037 -0.102 0.000 0.742 135 A CB 0.756 19.716 19.000 -0.066 0.000 1.181 135 A HN 1.558 nan 8.150 nan 0.000 0.454 136 M N 3.371 122.823 119.600 -0.248 0.000 2.066 136 M HA 0.540 5.020 4.480 0.000 0.000 0.340 136 M C -1.985 174.151 176.300 -0.275 0.000 1.053 136 M CA -0.530 54.683 55.300 -0.145 0.000 0.983 136 M CB -0.124 32.433 32.600 -0.072 0.000 1.520 136 M HN 0.486 nan 8.290 nan 0.000 0.428 137 Y N 4.235 124.562 120.300 0.046 0.000 2.595 137 Y HA 0.268 4.818 4.550 0.000 0.000 0.347 137 Y C 1.541 177.423 175.900 -0.030 0.000 1.025 137 Y CA -0.114 57.976 58.100 -0.016 0.000 1.295 137 Y CB 0.219 38.687 38.460 0.013 0.000 1.147 137 Y HN 0.728 nan 8.280 nan 0.000 0.515 138 T N 0.735 115.296 114.554 0.011 0.000 2.821 138 T HA -0.122 4.228 4.350 0.000 0.000 0.267 138 T C 0.798 175.494 174.700 -0.006 0.000 1.046 138 T CA 1.777 63.876 62.100 -0.002 0.000 1.139 138 T CB 0.022 68.870 68.868 -0.034 0.000 0.871 138 T HN 0.649 nan 8.240 nan 0.000 0.454 139 D N -0.837 119.541 120.400 -0.037 0.000 2.490 139 D HA 0.313 4.953 4.640 0.000 0.000 0.246 139 D C 1.964 178.186 176.300 -0.130 0.000 1.196 139 D CA 0.323 54.292 54.000 -0.052 0.000 0.812 139 D CB 0.138 40.911 40.800 -0.046 0.000 1.191 139 D HN 0.267 nan 8.370 nan 0.000 0.531 140 A N 0.808 123.470 122.820 -0.263 0.000 1.971 140 A HA -0.191 4.129 4.320 0.000 0.000 0.222 140 A C 1.356 178.478 177.584 -0.770 0.000 1.182 140 A CA 1.488 53.153 52.037 -0.620 0.000 0.649 140 A CB -0.723 17.690 19.000 -0.978 0.000 0.818 140 A HN 0.258 nan 8.150 nan 0.000 0.458 141 F N -1.841 118.137 119.950 0.048 0.000 2.724 141 F HA 0.300 4.827 4.527 0.000 0.000 0.310 141 F C 0.716 176.545 175.800 0.048 0.000 1.107 141 F CA -0.681 57.336 58.000 0.029 0.000 1.218 141 F CB 0.296 39.299 39.000 0.004 0.000 1.042 141 F HN -0.008 nan 8.300 nan 0.000 0.540 142 R N 1.240 121.817 120.500 0.129 0.000 2.484 142 R HA 0.367 4.707 4.340 0.000 0.000 0.293 142 R C 1.215 177.580 176.300 0.108 0.000 1.023 142 R CA 1.433 57.599 56.100 0.110 0.000 1.037 142 R CB 0.225 30.552 30.300 0.046 0.000 0.951 142 R HN 0.524 nan 8.270 nan 0.000 0.418 143 G N 2.350 111.227 108.800 0.129 0.000 2.308 143 G HA2 -0.305 3.655 3.960 0.000 0.000 0.221 143 G HA3 -0.305 3.655 3.960 0.000 0.000 0.221 143 G C 0.256 175.221 174.900 0.108 0.000 1.032 143 G CA 0.017 45.182 45.100 0.108 0.000 0.623 143 G HN 0.943 nan 8.290 nan 0.000 0.506 144 A N 0.187 123.084 122.820 0.129 0.000 2.307 144 A HA 0.722 5.042 4.320 0.000 0.000 0.271 144 A C 0.961 178.604 177.584 0.098 0.000 1.188 144 A CA 1.764 53.868 52.037 0.112 0.000 0.810 144 A CB -0.013 19.076 19.000 0.148 0.000 1.123 144 A HN 2.016 nan 8.150 nan 0.000 0.509 145 T N -2.424 112.168 114.554 0.063 0.000 2.901 145 T HA 0.622 4.972 4.350 0.000 0.000 0.293 145 T C -0.084 174.626 174.700 0.017 0.000 1.084 145 T CA -0.827 61.298 62.100 0.042 0.000 1.008 145 T CB 0.422 69.297 68.868 0.012 0.000 1.170 145 T HN 0.517 nan 8.240 nan 0.000 0.509 146 L N 1.248 122.467 121.223 -0.006 0.000 2.483 146 L HA 0.390 4.730 4.340 0.000 0.000 0.277 146 L C 1.987 178.828 176.870 -0.048 0.000 1.248 146 L CA 1.075 55.897 54.840 -0.029 0.000 0.825 146 L CB -0.503 41.499 42.059 -0.095 0.000 1.096 146 L HN 1.251 nan 8.230 nan 0.000 0.512 147 G N 0.292 109.056 108.800 -0.060 0.000 2.812 147 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 147 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 147 G C 0.701 175.570 174.900 -0.051 0.000 1.275 147 G CA 0.421 45.482 45.100 -0.065 0.000 0.769 147 G HN 0.687 nan 8.290 nan 0.000 0.527 148 D N 1.093 121.471 120.400 -0.037 0.000 2.178 148 D HA 0.048 4.688 4.640 0.000 0.000 0.201 148 D C 2.603 178.864 176.300 -0.064 0.000 0.980 148 D CA 1.088 55.070 54.000 -0.031 0.000 0.842 148 D CB -0.278 40.520 40.800 -0.004 0.000 0.948 148 D HN 0.498 nan 8.370 nan 0.000 0.472 149 L N 0.096 121.270 121.223 -0.082 0.000 2.261 149 L HA -0.140 4.200 4.340 0.000 0.000 0.216 149 L C 2.085 178.898 176.870 -0.096 0.000 1.114 149 L CA 0.572 55.334 54.840 -0.129 0.000 0.777 149 L CB -0.393 41.626 42.059 -0.067 0.000 0.910 149 L HN 0.143 nan 8.230 nan 0.000 0.440 150 L N -0.284 120.897 121.223 -0.071 0.000 2.201 150 L HA -0.137 4.203 4.340 0.000 0.000 0.212 150 L C 1.751 178.583 176.870 -0.063 0.000 1.105 150 L CA 0.729 55.529 54.840 -0.067 0.000 0.775 150 L CB -0.392 41.626 42.059 -0.068 0.000 0.913 150 L HN 0.364 nan 8.230 nan 0.000 0.440 151 N N -0.299 118.366 118.700 -0.058 0.000 2.398 151 N HA 0.162 4.902 4.740 0.000 0.000 0.188 151 N C 0.368 175.852 175.510 -0.043 0.000 1.122 151 N CA 0.370 53.396 53.050 -0.041 0.000 0.866 151 N CB 0.431 38.904 38.487 -0.023 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.280 121.453 121.223 -0.083 0.000 2.376 152 L HA 0.373 4.713 4.340 0.000 0.000 0.267 152 L C 0.393 177.194 176.870 -0.115 0.000 1.035 152 L CA -0.652 54.129 54.840 -0.099 0.000 0.800 152 L CB 0.992 42.916 42.059 -0.224 0.000 1.290 152 L HN -0.105 nan 8.230 nan 0.000 0.462 153 Q N 0.698 120.419 119.800 -0.131 0.000 2.495 153 Q HA 0.554 4.894 4.340 0.000 0.000 0.287 153 Q C -1.359 174.440 176.000 -0.335 0.000 1.078 153 Q CA -0.728 54.905 55.803 -0.284 0.000 0.793 153 Q CB 3.308 31.751 28.738 -0.492 0.000 1.459 153 Q HN 0.463 nan 8.270 nan 0.000 0.422 154 I N 2.071 122.405 120.570 -0.392 0.000 2.359 154 I HA 0.281 4.451 4.170 0.000 0.000 0.284 154 I C -1.131 174.779 176.117 -0.345 0.000 1.018 154 I CA -0.582 60.566 61.300 -0.253 0.000 1.173 154 I CB 0.566 38.481 38.000 -0.141 0.000 1.326 154 I HN 0.440 nan 8.210 nan 0.000 0.462 155 Y N 6.496 126.777 120.300 -0.032 0.000 2.316 155 Y HA 0.439 4.989 4.550 0.000 0.000 0.331 155 Y C -0.164 175.850 175.900 0.189 0.000 1.083 155 Y CA -0.584 57.541 58.100 0.042 0.000 1.206 155 Y CB 1.151 39.567 38.460 -0.073 0.000 1.195 155 Y HN 0.380 nan 8.280 nan 0.000 0.497 156 L N 5.740 127.177 121.223 0.358 0.000 2.372 156 L HA 0.440 4.780 4.340 0.000 0.000 0.274 156 L C -1.648 175.441 176.870 0.365 0.000 0.988 156 L CA -1.103 53.942 54.840 0.342 0.000 0.833 156 L CB 0.733 42.886 42.059 0.157 0.000 1.236 156 L HN 0.596 nan 8.230 nan 0.000 0.410 157 Y N 4.602 125.036 120.300 0.224 0.000 2.487 157 Y HA 0.861 5.411 4.550 0.000 0.000 0.337 157 Y C -0.782 175.122 175.900 0.008 0.000 1.076 157 Y CA -0.409 57.717 58.100 0.043 0.000 1.115 157 Y CB 1.919 40.253 38.460 -0.210 0.000 1.235 157 Y HN 0.802 nan 8.280 nan 0.000 0.468 158 A N 2.268 124.547 122.820 -0.902 0.000 2.427 158 A HA 0.425 4.745 4.320 0.000 0.000 0.298 158 A C 0.097 177.111 177.584 -0.950 0.000 1.036 158 A CA -0.155 51.506 52.037 -0.627 0.000 0.701 158 A CB 0.865 19.693 19.000 -0.287 0.000 1.250 158 A HN 1.030 nan 8.150 nan 0.000 0.412 159 S N 1.043 116.450 115.700 -0.488 0.000 2.522 159 S HA 0.111 4.581 4.470 0.000 0.000 0.227 159 S C 0.358 174.865 174.600 -0.156 0.000 0.986 159 S CA 0.911 58.969 58.200 -0.236 0.000 0.929 159 S CB -0.184 63.036 63.200 0.032 0.000 0.769 159 S HN 0.733 nan 8.310 nan 0.000 0.529 160 E N 0.060 120.168 120.200 -0.154 0.000 2.416 160 E HA 0.660 5.010 4.350 0.000 0.000 0.273 160 E C -1.082 175.459 176.600 -0.099 0.000 0.935 160 E CA -1.129 55.214 56.400 -0.095 0.000 0.784 160 E CB 1.852 31.520 29.700 -0.053 0.000 1.301 160 E HN 0.235 nan 8.360 nan 0.000 0.454 161 A N 0.977 123.756 122.820 -0.068 0.000 2.540 161 A HA 0.320 4.640 4.320 0.000 0.000 0.239 161 A C -0.285 177.270 177.584 -0.048 0.000 1.061 161 A CA 0.078 52.081 52.037 -0.057 0.000 0.758 161 A CB 0.092 19.070 19.000 -0.037 0.000 0.991 161 A HN 0.248 nan 8.150 nan 0.000 0.502 162 V N 5.583 125.469 119.914 -0.046 0.000 2.569 162 V HA 0.315 4.435 4.120 0.000 0.000 0.301 162 V C -2.314 173.765 176.094 -0.024 0.000 1.044 162 V CA -1.304 60.976 62.300 -0.033 0.000 0.874 162 V CB 1.871 33.672 31.823 -0.037 0.000 1.002 162 V HN 0.831 nan 8.190 nan 0.000 0.424 163 P HA 0.150 nan 4.420 nan 0.000 0.270 163 P C -0.263 177.030 177.300 -0.013 0.000 1.221 163 P CA 0.197 63.290 63.100 -0.012 0.000 0.788 163 P CB 0.493 32.188 31.700 -0.008 0.000 0.904 164 A N 1.907 124.720 122.820 -0.011 0.000 2.332 164 A HA 0.299 4.619 4.320 0.000 0.000 0.258 164 A C 0.655 178.232 177.584 -0.012 0.000 1.087 164 A CA -0.079 51.951 52.037 -0.013 0.000 0.802 164 A CB -0.159 18.834 19.000 -0.012 0.000 1.042 164 A HN 0.617 nan 8.150 nan 0.000 0.489 165 K N -1.481 118.910 120.400 -0.016 0.000 3.529 165 K HA -0.257 4.063 4.320 0.000 0.000 0.313 165 K C 1.049 177.641 176.600 -0.013 0.000 1.316 165 K CA 1.553 57.830 56.287 -0.017 0.000 0.988 165 K CB -2.396 30.096 32.500 -0.012 0.000 1.252 165 K HN 1.250 nan 8.250 nan 0.000 0.438 166 A N 0.513 123.327 122.820 -0.010 0.000 2.206 166 A HA 0.234 4.554 4.320 0.000 0.000 0.211 166 A C 0.719 178.303 177.584 0.000 0.000 1.158 166 A CA 0.870 52.906 52.037 -0.002 0.000 0.761 166 A CB 0.483 19.482 19.000 -0.002 0.000 0.801 166 A HN 0.042 nan 8.150 nan 0.000 0.473 167 V N 0.410 120.317 119.914 -0.012 0.000 2.623 167 V HA 0.336 4.456 4.120 0.000 0.000 0.304 167 V C -0.894 175.165 176.094 -0.059 0.000 1.054 167 V CA -0.617 61.674 62.300 -0.015 0.000 0.882 167 V CB 1.934 33.755 31.823 -0.003 0.000 1.002 167 V HN 0.008 nan 8.190 nan 0.000 0.424 168 V N 5.523 125.380 119.914 -0.094 0.000 2.435 168 V HA 0.472 4.592 4.120 0.000 0.000 0.290 168 V C -0.139 175.749 176.094 -0.344 0.000 1.030 168 V CA -0.639 61.522 62.300 -0.232 0.000 0.881 168 V CB 1.950 33.599 31.823 -0.290 0.000 0.983 168 V HN 0.587 nan 8.190 nan 0.000 0.445 169 V N 5.210 124.903 119.914 -0.368 0.000 2.333 169 V HA 0.357 4.477 4.120 0.000 0.000 0.274 169 V C -0.023 175.731 176.094 -0.567 0.000 1.028 169 V CA -0.635 61.454 62.300 -0.352 0.000 0.851 169 V CB 0.604 32.316 31.823 -0.186 0.000 1.000 169 V HN 0.783 nan 8.190 nan 0.000 0.456 170 H N 4.834 123.535 119.070 -0.615 0.000 2.548 170 H HA 0.495 5.051 4.556 0.000 0.000 0.331 170 H C -0.718 174.262 175.328 -0.579 0.000 1.093 170 H CA -0.495 55.087 56.048 -0.776 0.000 1.367 170 H CB 2.266 31.035 29.762 -1.654 0.000 1.455 170 H HN 0.359 nan 8.280 nan 0.000 0.519 171 L N 3.124 124.068 121.223 -0.466 0.000 2.381 171 L HA 0.275 4.615 4.340 0.000 0.000 0.274 171 L C -0.522 176.021 176.870 -0.546 0.000 0.988 171 L CA -0.315 54.199 54.840 -0.544 0.000 0.824 171 L CB 1.681 43.217 42.059 -0.871 0.000 1.263 171 L HN 0.608 nan 8.230 nan 0.000 0.410 172 E N 4.291 124.336 120.200 -0.257 0.000 2.220 172 E HA 0.500 4.850 4.350 0.000 0.000 0.256 172 E C -1.414 175.138 176.600 -0.079 0.000 0.881 172 E CA -0.635 55.688 56.400 -0.128 0.000 0.766 172 E CB 2.350 32.088 29.700 0.064 0.000 1.187 172 E HN 0.302 nan 8.360 nan 0.000 0.419 173 V N 2.908 122.786 119.914 -0.059 0.000 2.384 173 V HA 0.190 4.310 4.120 0.000 0.000 0.287 173 V C 0.086 176.252 176.094 0.120 0.000 1.020 173 V CA -0.733 61.618 62.300 0.084 0.000 0.850 173 V CB 1.474 33.413 31.823 0.194 0.000 0.987 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.401 125.663 120.200 0.103 0.000 2.194 174 E HA 0.465 4.815 4.350 0.000 0.000 0.284 174 E C -0.837 175.888 176.600 0.208 0.000 1.035 174 E CA -0.382 56.054 56.400 0.061 0.000 0.836 174 E CB 0.630 30.355 29.700 0.043 0.000 1.070 174 E HN 0.974 nan 8.360 nan 0.000 0.401 175 H N 0.291 119.554 119.070 0.321 0.000 2.977 175 H HA 0.396 4.952 4.556 0.000 0.000 0.350 175 H C -0.970 174.420 175.328 0.103 0.000 1.238 175 H CA -1.015 55.221 56.048 0.314 0.000 1.124 175 H CB 0.287 30.141 29.762 0.153 0.000 1.866 175 H HN 0.144 nan 8.280 nan 0.000 0.550 176 V N 1.524 121.379 119.914 -0.097 0.000 2.673 176 V HA 0.010 4.130 4.120 0.000 0.000 0.303 176 V C 1.064 177.130 176.094 -0.047 0.000 1.046 176 V CA 0.029 62.002 62.300 -0.546 0.000 1.126 176 V CB 0.075 31.613 31.823 -0.474 0.000 0.934 176 V HN 0.709 nan 8.190 nan 0.000 0.487 177 R N 6.805 127.223 120.500 -0.136 0.000 2.421 177 R HA 0.152 4.492 4.340 0.000 0.000 0.305 177 R C -2.055 174.171 176.300 -0.123 0.000 1.039 177 R CA -1.167 54.906 56.100 -0.045 0.000 1.003 177 R CB 0.486 30.751 30.300 -0.058 0.000 0.959 177 R HN 0.570 nan 8.270 nan 0.000 0.427 178 P HA 0.000 nan 4.420 nan 0.000 0.269 178 P C -0.742 176.269 177.300 -0.482 0.000 1.209 178 P CA -0.151 62.820 63.100 -0.215 0.000 0.776 178 P CB 0.917 32.536 31.700 -0.136 0.000 0.876 179 T N 0.012 114.301 114.554 -0.442 0.000 2.909 179 T HA 0.597 4.947 4.350 0.000 0.000 0.286 179 T C 0.072 174.448 174.700 -0.540 0.000 1.002 179 T CA -0.511 61.218 62.100 -0.618 0.000 1.074 179 T CB 0.162 68.871 68.868 -0.266 0.000 0.984 179 T HN 0.220 nan 8.240 nan 0.000 0.495 180 F N -0.496 119.446 119.950 -0.013 0.000 2.523 180 F HA 0.569 5.096 4.527 0.000 0.000 0.329 180 F C 0.349 176.132 175.800 -0.029 0.000 1.061 180 F CA -2.124 55.862 58.000 -0.024 0.000 0.967 180 F CB 0.211 39.189 39.000 -0.037 0.000 1.218 180 F HN 0.397 nan 8.300 nan 0.000 0.480 181 D N 1.054 121.563 120.400 0.182 0.000 2.383 181 D HA 0.075 4.715 4.640 0.000 0.000 0.252 181 D C -0.004 176.296 176.300 0.000 0.000 1.166 181 D CA 0.381 54.438 54.000 0.094 0.000 0.879 181 D CB 0.776 41.606 40.800 0.050 0.000 1.164 181 D HN 0.508 nan 8.370 nan 0.000 0.462 182 D N 2.631 122.998 120.400 -0.055 0.000 2.398 182 D HA 0.066 4.706 4.640 0.000 0.000 0.210 182 D C -0.250 175.665 176.300 -0.641 0.000 1.094 182 D CA 0.132 53.912 54.000 -0.367 0.000 0.839 182 D CB 0.384 40.883 40.800 -0.502 0.000 0.963 182 D HN 0.280 nan 8.370 nan 0.000 0.506 183 F N -0.263 119.655 119.950 -0.053 0.000 2.563 183 F HA 0.401 4.928 4.527 0.000 0.000 0.316 183 F C 0.349 176.131 175.800 -0.031 0.000 1.076 183 F CA -1.168 56.828 58.000 -0.007 0.000 0.921 183 F CB 1.236 40.267 39.000 0.052 0.000 1.209 183 F HN -0.326 nan 8.300 nan 0.000 0.462 184 F N 0.305 120.390 119.950 0.226 0.000 2.399 184 F HA 0.322 4.849 4.527 0.000 0.000 0.313 184 F C 1.044 176.933 175.800 0.149 0.000 1.202 184 F CA -0.188 57.902 58.000 0.150 0.000 1.192 184 F CB 0.662 39.740 39.000 0.131 0.000 1.256 184 F HN 0.283 nan 8.300 nan 0.000 0.558 185 T N 3.659 118.415 114.554 0.337 0.000 2.870 185 T HA 0.114 4.464 4.350 0.000 0.000 0.300 185 T C -2.048 172.751 174.700 0.166 0.000 0.989 185 T CA -0.886 61.328 62.100 0.189 0.000 1.139 185 T CB 0.460 69.402 68.868 0.125 0.000 0.920 185 T HN 0.275 nan 8.240 nan 0.000 0.537 186 P HA 0.051 nan 4.420 nan 0.000 0.235 186 P C 1.132 178.458 177.300 0.044 0.000 1.720 186 P CA -0.036 63.121 63.100 0.095 0.000 1.003 186 P CB -0.504 31.229 31.700 0.056 0.000 1.968 187 V N -2.438 117.479 119.914 0.005 0.000 2.591 187 V HA -0.151 3.969 4.120 0.000 0.000 0.249 187 V C 1.609 177.574 176.094 -0.215 0.000 1.053 187 V CA 0.931 63.155 62.300 -0.127 0.000 1.068 187 V CB -1.891 29.793 31.823 -0.232 0.000 0.689 187 V HN 0.060 nan 8.190 nan 0.000 0.462 188 Y N 2.565 122.864 120.300 -0.001 0.000 2.621 188 Y HA 0.266 4.816 4.550 0.000 0.000 0.330 188 Y C 1.266 177.166 175.900 -0.001 0.000 1.219 188 Y CA -0.216 57.879 58.100 -0.008 0.000 1.286 188 Y CB -1.132 37.317 38.460 -0.017 0.000 1.053 188 Y HN 0.441 nan 8.280 nan 0.000 0.498 189 R N 0.000 120.533 120.500 0.055 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 30.314 30.300 0.024 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535