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_E 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 -0.011 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 36 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 37 A N 0.813 123.625 122.820 -0.013 0.000 2.751 37 A HA 1.039 5.359 4.320 0.000 0.000 0.201 37 A C 0.777 178.352 177.584 -0.015 0.000 1.619 37 A CA 0.074 52.102 52.037 -0.014 0.000 1.607 37 A CB 0.112 19.103 19.000 -0.015 0.000 1.580 37 A HN 2.359 nan 8.150 nan 0.000 0.499 38 G N -1.767 107.023 108.800 -0.017 0.000 2.632 38 G HA2 0.506 4.466 3.960 0.000 0.000 0.292 38 G HA3 0.506 4.466 3.960 0.000 0.000 0.292 38 G C -1.563 173.324 174.900 -0.023 0.000 1.465 38 G CA -0.146 44.943 45.100 -0.019 0.000 0.824 38 G HN 0.224 nan 8.290 nan 0.000 0.509 39 Q N 0.003 119.788 119.800 -0.025 0.000 2.089 39 Q HA 0.260 4.600 4.340 0.000 0.000 0.248 39 Q C 1.020 177.000 176.000 -0.034 0.000 0.828 39 Q CA 0.209 55.993 55.803 -0.031 0.000 1.102 39 Q CB 1.540 30.259 28.738 -0.032 0.000 1.221 39 Q HN 0.780 nan 8.270 nan 0.000 0.455 40 G N 0.317 109.099 108.800 -0.030 0.000 3.690 40 G HA2 0.227 4.187 3.960 0.000 0.000 0.283 40 G HA3 0.227 4.187 3.960 0.000 0.000 0.283 40 G C 0.141 175.023 174.900 -0.030 0.000 1.057 40 G CA -0.121 44.961 45.100 -0.030 0.000 0.821 40 G HN -0.109 nan 8.290 nan 0.000 0.526 41 K N 0.556 120.937 120.400 -0.032 0.000 2.471 41 K HA 0.650 4.970 4.320 0.000 0.000 0.252 41 K C -0.208 176.370 176.600 -0.037 0.000 0.938 41 K CA -0.660 55.609 56.287 -0.030 0.000 0.796 41 K CB 2.649 35.135 32.500 -0.024 0.000 1.161 41 K HN 0.103 nan 8.250 nan 0.000 0.425 42 A N 2.231 125.028 122.820 -0.038 0.000 2.296 42 A HA 0.391 4.712 4.320 0.000 0.000 0.264 42 A C -0.235 177.328 177.584 -0.036 0.000 1.097 42 A CA -0.486 51.524 52.037 -0.045 0.000 0.811 42 A CB 0.192 19.164 19.000 -0.047 0.000 1.072 42 A HN 0.752 nan 8.150 nan 0.000 0.495 43 I N 0.030 120.577 120.570 -0.037 0.000 2.416 43 I HA 0.340 4.510 4.170 0.000 0.000 0.288 43 I C 0.231 176.335 176.117 -0.022 0.000 1.051 43 I CA -0.044 61.239 61.300 -0.030 0.000 1.375 43 I CB 0.343 38.324 38.000 -0.032 0.000 1.407 43 I HN 0.565 nan 8.210 nan 0.000 0.516 44 K N 6.422 126.811 120.400 -0.018 0.000 2.143 44 K HA 0.713 5.033 4.320 0.000 0.000 0.272 44 K C -0.300 176.291 176.600 -0.014 0.000 1.001 44 K CA -0.686 55.595 56.287 -0.011 0.000 0.915 44 K CB 1.115 33.612 32.500 -0.006 0.000 1.047 44 K HN 0.858 nan 8.250 nan 0.000 0.458 45 A N 4.479 127.296 122.820 -0.004 0.000 2.483 45 A HA 0.182 4.502 4.320 0.000 0.000 0.238 45 A C 0.532 178.111 177.584 -0.008 0.000 1.070 45 A CA -0.411 51.621 52.037 -0.008 0.000 0.770 45 A CB -0.257 18.759 19.000 0.027 0.000 1.008 45 A HN 0.832 nan 8.150 nan 0.000 0.497 46 I N -0.402 120.133 120.570 -0.059 0.000 2.945 46 I HA 0.530 4.700 4.170 0.000 0.000 0.292 46 I C 0.744 176.908 176.117 0.077 0.000 1.093 46 I CA -0.605 60.669 61.300 -0.043 0.000 1.336 46 I CB 0.632 38.537 38.000 -0.159 0.000 1.435 46 I HN 0.714 nan 8.210 nan 0.000 0.593 47 A N 3.407 126.282 122.820 0.092 0.000 2.548 47 A HA 0.396 4.716 4.320 0.000 0.000 0.247 47 A C 1.301 179.030 177.584 0.241 0.000 1.067 47 A CA 0.603 52.720 52.037 0.133 0.000 0.757 47 A CB -0.917 18.136 19.000 0.089 0.000 0.996 47 A HN 1.749 nan 8.150 nan 0.000 0.504 48 G N 1.029 109.938 108.800 0.183 0.000 2.234 48 G HA2 -0.228 3.733 3.960 0.000 0.000 0.235 48 G HA3 -0.228 3.733 3.960 0.000 0.000 0.235 48 G C 0.024 174.942 174.900 0.031 0.000 0.997 48 G CA 0.505 45.667 45.100 0.104 0.000 0.623 48 G HN 0.824 nan 8.290 nan 0.000 0.514 49 Y N 1.358 121.666 120.300 0.013 0.000 2.534 49 Y HA 0.728 5.278 4.550 0.000 0.000 0.329 49 Y C 0.819 176.696 175.900 -0.038 0.000 1.154 49 Y CA -0.494 57.602 58.100 -0.007 0.000 1.192 49 Y CB 2.049 40.504 38.460 -0.009 0.000 1.275 49 Y HN 0.566 nan 8.280 nan 0.000 0.491 50 S N 0.058 115.784 115.700 0.043 0.000 2.685 50 S HA 0.783 5.253 4.470 0.000 0.000 0.282 50 S C -1.412 173.086 174.600 -0.169 0.000 1.159 50 S CA -0.927 57.252 58.200 -0.034 0.000 0.833 50 S CB 1.493 64.685 63.200 -0.014 0.000 1.151 50 S HN 0.466 nan 8.310 nan 0.000 0.485 51 I N 1.787 122.305 120.570 -0.085 0.000 2.389 51 I HA 0.392 4.562 4.170 0.000 0.000 0.288 51 I C -0.462 175.670 176.117 0.026 0.000 0.999 51 I CA -0.441 60.821 61.300 -0.063 0.000 1.129 51 I CB 2.027 40.032 38.000 0.009 0.000 1.288 51 I HN 0.572 nan 8.210 nan 0.000 0.444 52 S N 6.348 122.107 115.700 0.099 0.000 2.480 52 S HA 0.501 4.971 4.470 0.000 0.000 0.286 52 S C -0.465 174.321 174.600 0.310 0.000 1.180 52 S CA -0.819 57.565 58.200 0.306 0.000 1.075 52 S CB 1.034 64.569 63.200 0.558 0.000 0.996 52 S HN 0.437 nan 8.310 nan 0.000 0.487 53 K N 2.039 122.623 120.400 0.306 0.000 2.316 53 K HA 0.691 5.011 4.320 0.000 0.000 0.251 53 K C -1.087 175.740 176.600 0.378 0.000 0.934 53 K CA -0.830 55.585 56.287 0.213 0.000 0.802 53 K CB 2.009 34.612 32.500 0.172 0.000 1.171 53 K HN 0.758 nan 8.250 nan 0.000 0.426 54 W N 0.785 122.127 121.300 0.070 0.000 2.989 54 W HA 0.382 5.042 4.660 0.000 0.000 0.344 54 W C -1.467 175.031 176.519 -0.035 0.000 1.233 54 W CA -0.788 56.574 57.345 0.027 0.000 1.187 54 W CB 0.561 30.028 29.460 0.012 0.000 1.443 54 W HN 0.653 nan 8.180 nan 0.000 0.573 55 E N 1.481 121.791 120.200 0.183 0.000 2.431 55 E HA 0.881 5.231 4.350 0.000 0.000 0.268 55 E C -1.395 175.214 176.600 0.015 0.000 0.953 55 E CA -1.593 54.744 56.400 -0.106 0.000 0.810 55 E CB 2.251 31.756 29.700 -0.326 0.000 1.369 55 E HN 0.984 nan 8.360 nan 0.000 0.440 56 A N 0.700 123.445 122.820 -0.124 0.000 2.465 56 A HA 0.474 4.795 4.320 0.000 0.000 0.292 56 A C -0.957 176.558 177.584 -0.114 0.000 1.041 56 A CA -0.663 51.337 52.037 -0.061 0.000 0.718 56 A CB 1.979 20.967 19.000 -0.020 0.000 1.266 56 A HN 0.381 nan 8.150 nan 0.000 0.403 57 S N 0.986 116.638 115.700 -0.079 0.000 2.584 57 S HA 0.581 5.051 4.470 0.000 0.000 0.273 57 S C 0.935 175.501 174.600 -0.057 0.000 1.311 57 S CA 0.298 58.452 58.200 -0.076 0.000 1.034 57 S CB 0.441 63.610 63.200 -0.053 0.000 0.939 57 S HN 1.693 nan 8.310 nan 0.000 0.513 58 S N 3.468 119.137 115.700 -0.052 0.000 2.624 58 S HA 0.382 4.852 4.470 0.000 0.000 0.263 58 S C -0.641 173.944 174.600 -0.026 0.000 1.287 58 S CA -0.611 57.568 58.200 -0.035 0.000 0.990 58 S CB 0.435 63.619 63.200 -0.026 0.000 0.950 58 S HN 0.702 nan 8.310 nan 0.000 0.561 59 D N 0.453 120.842 120.400 -0.019 0.000 2.299 59 D HA 0.543 5.184 4.640 0.000 0.000 0.243 59 D C 0.180 176.472 176.300 -0.013 0.000 0.982 59 D CA -0.335 53.656 54.000 -0.016 0.000 0.924 59 D CB 1.721 42.513 40.800 -0.014 0.000 1.238 59 D HN 0.868 nan 8.370 nan 0.000 0.484 60 A N 1.162 123.975 122.820 -0.013 0.000 2.586 60 A HA 0.228 4.548 4.320 0.000 0.000 0.231 60 A C 0.109 177.684 177.584 -0.015 0.000 1.055 60 A CA 0.377 52.406 52.037 -0.014 0.000 0.756 60 A CB 0.056 19.049 19.000 -0.012 0.000 0.988 60 A HN 0.612 nan 8.150 nan 0.000 0.509 61 I N 1.567 122.123 120.570 -0.024 0.000 2.571 61 I HA 0.441 4.611 4.170 0.000 0.000 0.289 61 I C 0.250 176.338 176.117 -0.049 0.000 1.115 61 I CA -0.353 60.928 61.300 -0.031 0.000 1.045 61 I CB 2.068 40.047 38.000 -0.036 0.000 1.238 61 I HN 0.869 nan 8.210 nan 0.000 0.424 62 T N 4.114 118.642 114.554 -0.044 0.000 2.904 62 T HA 0.659 5.009 4.350 0.000 0.000 0.290 62 T C 0.614 175.262 174.700 -0.085 0.000 1.018 62 T CA -0.334 61.736 62.100 -0.050 0.000 1.075 62 T CB 1.384 70.236 68.868 -0.027 0.000 0.986 62 T HN 0.864 nan 8.240 nan 0.000 0.523 63 A N 2.770 125.540 122.820 -0.082 0.000 2.603 63 A HA 0.243 4.563 4.320 0.000 0.000 0.235 63 A C 1.340 178.856 177.584 -0.114 0.000 1.035 63 A CA 0.008 51.979 52.037 -0.110 0.000 0.755 63 A CB -0.479 18.483 19.000 -0.063 0.000 0.954 63 A HN 0.995 nan 8.150 nan 0.000 0.511 64 K N -1.513 118.765 120.400 -0.204 0.000 3.495 64 K HA -0.265 4.055 4.320 0.000 0.000 0.315 64 K C 0.600 177.200 176.600 0.000 0.000 1.301 64 K CA 1.555 57.795 56.287 -0.078 0.000 0.985 64 K CB -2.805 29.736 32.500 0.067 0.000 1.244 64 K HN 1.585 nan 8.250 nan 0.000 0.433 65 A N 0.851 123.618 122.820 -0.087 0.000 2.296 65 A HA 0.532 4.852 4.320 0.000 0.000 0.264 65 A C 0.256 177.893 177.584 0.090 0.000 1.097 65 A CA 0.484 52.533 52.037 0.019 0.000 0.811 65 A CB 0.507 19.506 19.000 -0.003 0.000 1.072 65 A HN 0.172 nan 8.150 nan 0.000 0.495 66 T N 2.140 116.796 114.554 0.170 0.000 3.089 66 T HA 0.274 4.624 4.350 0.000 0.000 0.340 66 T C -0.696 174.140 174.700 0.227 0.000 1.008 66 T CA -0.613 61.653 62.100 0.277 0.000 1.096 66 T CB 0.161 69.265 68.868 0.394 0.000 1.024 66 T HN 0.647 nan 8.240 nan 0.000 0.477 67 N N 1.831 120.628 118.700 0.161 0.000 2.354 67 N HA 0.616 5.356 4.740 0.000 0.000 0.246 67 N C -0.099 175.461 175.510 0.085 0.000 1.285 67 N CA -0.567 52.541 53.050 0.097 0.000 0.925 67 N CB 0.522 39.037 38.487 0.046 0.000 1.174 67 N HN 0.744 nan 8.380 nan 0.000 0.478 68 A N 1.081 123.892 122.820 -0.017 0.000 2.984 68 A HA 0.306 4.626 4.320 0.000 0.000 0.320 68 A C 0.088 177.547 177.584 -0.209 0.000 1.142 68 A CA -0.740 51.170 52.037 -0.212 0.000 0.772 68 A CB -0.226 18.636 19.000 -0.229 0.000 1.195 68 A HN 0.613 nan 8.150 nan 0.000 0.459 69 M N 0.655 120.148 119.600 -0.177 0.000 2.202 69 M HA 0.638 5.118 4.480 0.000 0.000 0.316 69 M C 0.148 176.348 176.300 -0.166 0.000 1.138 69 M CA -0.050 55.172 55.300 -0.130 0.000 1.151 69 M CB 0.597 33.145 32.600 -0.087 0.000 1.422 69 M HN 0.554 nan 8.290 nan 0.000 0.471 70 S N 0.547 116.180 115.700 -0.111 0.000 2.607 70 S HA 0.725 5.195 4.470 0.000 0.000 0.303 70 S C -0.456 174.113 174.600 -0.051 0.000 1.086 70 S CA -0.978 57.160 58.200 -0.103 0.000 0.995 70 S CB 1.369 64.517 63.200 -0.087 0.000 1.084 70 S HN 0.549 nan 8.310 nan 0.000 0.507 71 I N 2.091 122.638 120.570 -0.039 0.000 2.556 71 I HA 0.253 4.423 4.170 0.000 0.000 0.284 71 I C 0.343 176.474 176.117 0.023 0.000 1.114 71 I CA 0.723 62.050 61.300 0.045 0.000 1.418 71 I CB 0.597 38.621 38.000 0.040 0.000 1.394 71 I HN 0.704 nan 8.210 nan 0.000 0.552 72 T N 7.201 121.781 114.554 0.043 0.000 2.864 72 T HA 0.475 4.825 4.350 0.000 0.000 0.299 72 T C -0.163 174.328 174.700 -0.349 0.000 1.011 72 T CA -0.643 61.389 62.100 -0.113 0.000 0.975 72 T CB 0.551 69.355 68.868 -0.106 0.000 0.962 72 T HN 0.082 nan 8.240 nan 0.000 0.448 73 L N 4.632 125.623 121.223 -0.387 0.000 2.483 73 L HA 0.296 4.636 4.340 0.000 0.000 0.275 73 L C -1.913 174.552 176.870 -0.674 0.000 1.220 73 L CA -1.245 53.198 54.840 -0.661 0.000 0.833 73 L CB -0.483 41.339 42.059 -0.396 0.000 1.102 73 L HN 0.377 nan 8.230 nan 0.000 0.490 74 P HA 0.050 nan 4.420 nan 0.000 0.275 74 P C 0.625 177.781 177.300 -0.241 0.000 1.228 74 P CA -0.256 62.569 63.100 -0.458 0.000 0.786 74 P CB 0.427 31.903 31.700 -0.373 0.000 0.927 75 H N 2.639 121.590 119.070 -0.197 0.000 2.325 75 H HA -0.227 4.329 4.556 0.000 0.000 0.293 75 H C 0.950 176.207 175.328 -0.117 0.000 1.106 75 H CA 2.384 58.349 56.048 -0.138 0.000 1.247 75 H CB -0.059 29.646 29.762 -0.095 0.000 1.359 75 H HN 0.445 nan 8.280 nan 0.000 0.488 76 E N 0.360 120.614 120.200 0.090 0.000 2.267 76 E HA -0.108 4.242 4.350 0.000 0.000 0.197 76 E C 2.153 178.722 176.600 -0.052 0.000 0.998 76 E CA 0.785 57.216 56.400 0.051 0.000 0.830 76 E CB -0.195 29.533 29.700 0.045 0.000 0.751 76 E HN 0.503 nan 8.360 nan 0.000 0.491 77 L N -0.238 120.907 121.223 -0.130 0.000 2.640 77 L HA 0.175 4.516 4.340 0.000 0.000 0.230 77 L C 1.294 178.042 176.870 -0.204 0.000 1.123 77 L CA 0.010 54.744 54.840 -0.178 0.000 0.900 77 L CB 0.335 42.264 42.059 -0.217 0.000 1.146 77 L HN -0.018 nan 8.230 nan 0.000 0.484 78 S N -0.361 115.196 115.700 -0.239 0.000 2.522 78 S HA -0.027 4.443 4.470 0.000 0.000 0.227 78 S C 1.180 175.660 174.600 -0.200 0.000 0.986 78 S CA 0.258 58.306 58.200 -0.253 0.000 0.929 78 S CB -0.137 62.845 63.200 -0.364 0.000 0.769 78 S HN 0.571 nan 8.310 nan 0.000 0.529 79 S N 1.401 117.001 115.700 -0.166 0.000 2.576 79 S HA 0.172 4.642 4.470 0.000 0.000 0.272 79 S C 0.883 175.421 174.600 -0.103 0.000 1.352 79 S CA -0.413 57.717 58.200 -0.118 0.000 1.021 79 S CB 0.660 63.809 63.200 -0.084 0.000 0.887 79 S HN 0.083 nan 8.310 nan 0.000 0.542 80 E N 1.003 121.154 120.200 -0.081 0.000 2.072 80 E HA -0.061 4.289 4.350 0.000 0.000 0.191 80 E C 1.871 178.429 176.600 -0.070 0.000 0.985 80 E CA 1.278 57.635 56.400 -0.071 0.000 0.801 80 E CB -0.291 29.376 29.700 -0.055 0.000 0.750 80 E HN 0.760 nan 8.360 nan 0.000 0.452 81 K N 0.620 120.980 120.400 -0.066 0.000 2.063 81 K HA -0.123 4.198 4.320 0.000 0.000 0.208 81 K C 1.489 178.036 176.600 -0.087 0.000 1.048 81 K CA 1.623 57.870 56.287 -0.067 0.000 0.928 81 K CB -0.139 32.325 32.500 -0.060 0.000 0.713 81 K HN 0.069 nan 8.250 nan 0.000 0.442 82 N N 0.383 119.021 118.700 -0.103 0.000 2.220 82 N HA -0.049 4.691 4.740 0.000 0.000 0.182 82 N C 1.035 176.461 175.510 -0.140 0.000 1.023 82 N CA 0.852 53.821 53.050 -0.136 0.000 0.856 82 N CB -0.095 38.301 38.487 -0.152 0.000 0.997 82 N HN 0.194 nan 8.380 nan 0.000 0.429 83 K N 1.028 121.354 120.400 -0.123 0.000 2.589 83 K HA -0.096 4.224 4.320 0.000 0.000 0.195 83 K C 0.391 176.941 176.600 -0.082 0.000 1.042 83 K CA 0.780 57.002 56.287 -0.108 0.000 0.940 83 K CB -0.011 32.431 32.500 -0.097 0.000 0.776 83 K HN 0.384 nan 8.250 nan 0.000 0.487 84 E N 0.049 120.200 120.200 -0.081 0.000 2.583 84 E HA 0.122 4.472 4.350 0.000 0.000 0.213 84 E C -0.518 176.047 176.600 -0.057 0.000 0.989 84 E CA -0.220 56.146 56.400 -0.057 0.000 0.991 84 E CB 0.528 30.199 29.700 -0.049 0.000 1.040 84 E HN 0.143 nan 8.360 nan 0.000 0.481 85 L N 2.263 123.435 121.223 -0.086 0.000 2.410 85 L HA 0.140 4.480 4.340 0.000 0.000 0.273 85 L C 0.513 177.372 176.870 -0.018 0.000 1.152 85 L CA 0.061 54.850 54.840 -0.085 0.000 0.855 85 L CB 0.445 42.407 42.059 -0.161 0.000 1.129 85 L HN -0.137 nan 8.230 nan 0.000 0.463 86 K N 2.416 122.825 120.400 0.015 0.000 2.350 86 K HA 0.280 4.601 4.320 0.000 0.000 0.279 86 K C -0.528 176.214 176.600 0.236 0.000 1.027 86 K CA -0.474 55.877 56.287 0.106 0.000 0.969 86 K CB 1.402 33.970 32.500 0.114 0.000 0.954 86 K HN 0.283 nan 8.250 nan 0.000 0.474 87 V N 2.110 122.170 119.914 0.244 0.000 2.785 87 V HA 0.223 4.343 4.120 0.000 0.000 0.300 87 V C 1.035 177.302 176.094 0.288 0.000 1.062 87 V CA 0.065 62.543 62.300 0.298 0.000 1.029 87 V CB 1.528 33.490 31.823 0.233 0.000 1.024 87 V HN 1.079 nan 8.190 nan 0.000 0.477 88 G N 3.512 112.451 108.800 0.232 0.000 2.694 88 G HA2 0.291 4.251 3.960 0.000 0.000 0.212 88 G HA3 0.291 4.251 3.960 0.000 0.000 0.212 88 G C 0.159 175.104 174.900 0.076 0.000 2.030 88 G CA -0.489 44.636 45.100 0.043 0.000 0.731 88 G HN 0.531 nan 8.290 nan 0.000 0.795 89 R N -0.965 119.564 120.500 0.050 0.000 2.573 89 R HA 0.666 5.006 4.340 0.000 0.000 0.272 89 R C -1.345 175.053 176.300 0.163 0.000 1.009 89 R CA -0.426 55.731 56.100 0.095 0.000 1.059 89 R CB 2.199 32.522 30.300 0.038 0.000 1.112 89 R HN 0.167 nan 8.270 nan 0.000 0.517 90 V N 2.783 122.841 119.914 0.241 0.000 2.623 90 V HA 0.337 4.457 4.120 0.000 0.000 0.304 90 V C -1.247 175.031 176.094 0.308 0.000 1.054 90 V CA -0.830 61.627 62.300 0.261 0.000 0.882 90 V CB 1.886 33.909 31.823 0.333 0.000 1.002 90 V HN 0.461 nan 8.190 nan 0.000 0.424 91 L N 5.453 126.799 121.223 0.205 0.000 2.346 91 L HA 0.812 5.152 4.340 0.000 0.000 0.274 91 L C -1.091 175.913 176.870 0.224 0.000 1.007 91 L CA -0.319 54.652 54.840 0.218 0.000 0.818 91 L CB 1.691 43.852 42.059 0.171 0.000 1.284 91 L HN 0.693 nan 8.230 nan 0.000 0.424 92 L N 5.549 126.937 121.223 0.275 0.000 2.438 92 L HA 0.669 5.009 4.340 0.000 0.000 0.270 92 L C -1.734 175.324 176.870 0.313 0.000 0.972 92 L CA -0.305 54.665 54.840 0.216 0.000 0.831 92 L CB 1.280 43.477 42.059 0.230 0.000 1.273 92 L HN 0.853 nan 8.230 nan 0.000 0.405 93 W N 4.399 125.751 121.300 0.088 0.000 3.029 93 W HA 0.646 5.306 4.660 0.000 0.000 0.339 93 W C -2.415 174.193 176.519 0.148 0.000 1.198 93 W CA -1.183 56.216 57.345 0.091 0.000 1.148 93 W CB 1.107 30.594 29.460 0.045 0.000 1.451 93 W HN 0.308 nan 8.180 nan 0.000 0.564 94 L N 1.846 123.291 121.223 0.371 0.000 2.334 94 L HA 0.787 5.127 4.340 0.000 0.000 0.276 94 L C 0.483 177.543 176.870 0.315 0.000 1.014 94 L CA -0.880 54.082 54.840 0.204 0.000 0.815 94 L CB 1.957 44.113 42.059 0.161 0.000 1.268 94 L HN 0.681 nan 8.230 nan 0.000 0.428 95 G N 3.501 112.411 108.800 0.184 0.000 2.533 95 G HA2 0.670 4.631 3.960 0.000 0.000 0.310 95 G HA3 0.670 4.631 3.960 0.000 0.000 0.310 95 G C -0.796 174.179 174.900 0.124 0.000 1.266 95 G CA -0.347 44.894 45.100 0.235 0.000 0.967 95 G HN 0.349 nan 8.290 nan 0.000 0.493 96 L N 2.085 123.381 121.223 0.122 0.000 2.319 96 L HA 0.535 4.875 4.340 0.000 0.000 0.267 96 L C -0.159 176.751 176.870 0.067 0.000 1.011 96 L CA -1.396 53.490 54.840 0.076 0.000 0.818 96 L CB 1.689 43.790 42.059 0.070 0.000 1.316 96 L HN 0.094 nan 8.230 nan 0.000 0.432 97 L N 2.023 123.273 121.223 0.046 0.000 2.426 97 L HA 0.144 4.484 4.340 0.000 0.000 0.271 97 L C -1.261 175.632 176.870 0.038 0.000 1.169 97 L CA -1.185 53.678 54.840 0.039 0.000 0.836 97 L CB 0.361 42.435 42.059 0.026 0.000 1.112 97 L HN 0.369 nan 8.230 nan 0.000 0.465 98 P HA -0.163 nan 4.420 nan 0.000 0.216 98 P C 1.633 178.948 177.300 0.026 0.000 1.150 98 P CA 1.469 64.588 63.100 0.033 0.000 0.843 98 P CB 0.287 32.004 31.700 0.029 0.000 0.787 99 S N -1.211 114.502 115.700 0.021 0.000 2.383 99 S HA -0.072 4.398 4.470 0.000 0.000 0.227 99 S C 1.057 175.665 174.600 0.014 0.000 1.026 99 S CA 0.366 58.575 58.200 0.016 0.000 0.981 99 S CB -1.688 61.520 63.200 0.013 0.000 0.818 99 S HN -0.081 nan 8.310 nan 0.000 0.472 100 V N 3.305 123.229 119.914 0.016 0.000 2.613 100 V HA 0.225 4.345 4.120 0.000 0.000 0.289 100 V C 0.888 176.990 176.094 0.013 0.000 0.985 100 V CA 0.335 62.642 62.300 0.013 0.000 1.181 100 V CB -1.820 30.014 31.823 0.019 0.000 0.883 100 V HN 0.682 nan 8.190 nan 0.000 0.465 101 A N 4.788 127.612 122.820 0.005 0.000 2.256 101 A HA 0.969 5.289 4.320 0.000 0.000 0.318 101 A C 0.770 178.354 177.584 0.000 0.000 1.103 101 A CA 0.246 52.287 52.037 0.006 0.000 0.860 101 A CB 1.004 20.006 19.000 0.003 0.000 1.182 101 A HN 2.117 nan 8.150 nan 0.000 0.501 102 G N -0.510 108.293 108.800 0.004 0.000 2.582 102 G HA2 0.049 4.009 3.960 0.000 0.000 0.222 102 G HA3 0.049 4.009 3.960 0.000 0.000 0.222 102 G C -0.304 174.607 174.900 0.017 0.000 1.311 102 G CA 0.012 45.113 45.100 0.001 0.000 0.915 102 G HN 1.047 nan 8.290 nan 0.000 0.528 103 R N -0.411 120.105 120.500 0.026 0.000 2.534 103 R HA 0.652 4.992 4.340 0.000 0.000 0.301 103 R C -0.452 175.897 176.300 0.082 0.000 0.961 103 R CA -0.951 55.189 56.100 0.066 0.000 0.871 103 R CB 0.740 31.099 30.300 0.097 0.000 1.170 103 R HN 0.489 nan 8.270 nan 0.000 0.446 104 I N 3.555 124.184 120.570 0.098 0.000 2.441 104 I HA 0.447 4.617 4.170 0.000 0.000 0.295 104 I C -0.296 175.931 176.117 0.184 0.000 0.994 104 I CA -0.747 60.628 61.300 0.125 0.000 1.144 104 I CB 1.674 39.730 38.000 0.094 0.000 1.314 104 I HN 0.590 nan 8.210 nan 0.000 0.445 105 K N 3.620 124.176 120.400 0.260 0.000 2.435 105 K HA 0.929 5.249 4.320 0.000 0.000 0.251 105 K C -1.147 175.735 176.600 0.471 0.000 0.954 105 K CA -0.744 55.717 56.287 0.291 0.000 0.820 105 K CB 3.269 35.827 32.500 0.097 0.000 1.292 105 K HN 0.782 nan 8.250 nan 0.000 0.436 106 A N 0.648 123.771 122.820 0.505 0.000 2.609 106 A HA 0.857 5.178 4.320 0.000 0.000 0.291 106 A C -1.361 176.384 177.584 0.268 0.000 1.096 106 A CA -0.700 51.581 52.037 0.407 0.000 0.684 106 A CB 0.944 20.087 19.000 0.239 0.000 1.282 106 A HN 1.054 nan 8.150 nan 0.000 0.412 107 C N -1.406 117.959 119.300 0.109 0.000 3.231 107 C HA 0.758 5.218 4.460 0.000 0.000 0.343 107 C C -1.462 173.583 174.990 0.092 0.000 1.349 107 C CA -0.672 58.418 59.018 0.119 0.000 1.209 107 C CB 0.566 28.273 27.740 -0.054 0.000 1.475 107 C HN 1.136 nan 8.230 nan 0.000 0.460 108 V N 1.701 121.679 119.914 0.107 0.000 2.448 108 V HA 0.910 5.030 4.120 0.000 0.000 0.295 108 V C 0.511 176.640 176.094 0.057 0.000 1.025 108 V CA 0.794 63.066 62.300 -0.048 0.000 0.859 108 V CB 0.965 32.593 31.823 -0.324 0.000 0.988 108 V HN 1.724 nan 8.190 nan 0.000 0.431 109 A N 3.866 126.768 122.820 0.136 0.000 2.581 109 A HA 0.754 5.074 4.320 0.000 0.000 0.290 109 A C -0.717 176.979 177.584 0.186 0.000 1.119 109 A CA -0.832 51.307 52.037 0.169 0.000 0.670 109 A CB 1.144 20.191 19.000 0.077 0.000 1.280 109 A HN 0.699 nan 8.150 nan 0.000 0.425 110 E N 0.838 121.124 120.200 0.143 0.000 2.392 110 E HA 0.204 4.554 4.350 0.000 0.000 0.259 110 E C -0.678 176.019 176.600 0.162 0.000 1.108 110 E CA -0.386 56.083 56.400 0.115 0.000 0.916 110 E CB 0.412 30.162 29.700 0.083 0.000 0.989 110 E HN 0.433 nan 8.360 nan 0.000 0.432 111 K N 1.867 122.348 120.400 0.134 0.000 2.504 111 K HA -0.125 4.195 4.320 0.000 0.000 0.278 111 K C -0.145 176.539 176.600 0.142 0.000 1.025 111 K CA 0.665 57.055 56.287 0.171 0.000 1.093 111 K CB 0.194 32.747 32.500 0.089 0.000 0.873 111 K HN 0.260 nan 8.250 nan 0.000 0.483 112 Q N 1.542 121.453 119.800 0.185 0.000 2.266 112 Q HA 0.391 4.731 4.340 0.000 0.000 0.261 112 Q C 0.387 176.418 176.000 0.052 0.000 0.985 112 Q CA -0.034 55.789 55.803 0.034 0.000 0.873 112 Q CB 1.827 30.460 28.738 -0.175 0.000 1.306 112 Q HN 0.654 nan 8.270 nan 0.000 0.447 113 A N 2.599 125.432 122.820 0.020 0.000 1.898 113 A HA -0.085 4.235 4.320 0.000 0.000 0.216 113 A C 0.421 178.024 177.584 0.032 0.000 1.181 113 A CA 1.244 53.298 52.037 0.027 0.000 0.620 113 A CB 0.017 19.026 19.000 0.015 0.000 0.819 113 A HN 0.573 nan 8.150 nan 0.000 0.442 114 Q N -1.725 118.080 119.800 0.009 0.000 2.357 114 Q HA 0.688 5.028 4.340 0.000 0.000 0.266 114 Q C 0.575 176.567 176.000 -0.014 0.000 1.021 114 Q CA 0.300 56.112 55.803 0.015 0.000 0.784 114 Q CB 1.457 30.200 28.738 0.008 0.000 1.243 114 Q HN 0.306 nan 8.270 nan 0.000 0.465 115 A N 3.905 126.760 122.820 0.059 0.000 1.869 115 A HA -0.251 4.069 4.320 0.000 0.000 0.218 115 A C 1.562 179.159 177.584 0.021 0.000 1.203 115 A CA 1.869 53.952 52.037 0.076 0.000 0.638 115 A CB -0.468 18.708 19.000 0.293 0.000 0.831 115 A HN 0.861 nan 8.150 nan 0.000 0.450 116 E N -0.490 119.778 120.200 0.112 0.000 2.136 116 E HA -0.300 4.050 4.350 0.000 0.000 0.208 116 E C 2.259 178.928 176.600 0.116 0.000 1.035 116 E CA 1.563 58.043 56.400 0.133 0.000 0.838 116 E CB -0.569 29.172 29.700 0.068 0.000 0.748 116 E HN 0.635 nan 8.360 nan 0.000 0.459 117 A N 1.087 123.911 122.820 0.007 0.000 2.125 117 A HA -0.054 4.266 4.320 0.000 0.000 0.219 117 A C 2.380 179.909 177.584 -0.091 0.000 1.156 117 A CA 1.624 53.644 52.037 -0.027 0.000 0.671 117 A CB -0.421 18.550 19.000 -0.047 0.000 0.794 117 A HN 0.290 nan 8.150 nan 0.000 0.459 118 A N -0.535 122.123 122.820 -0.271 0.000 1.917 118 A HA -0.117 4.203 4.320 0.000 0.000 0.219 118 A C 1.779 179.187 177.584 -0.293 0.000 1.182 118 A CA 1.603 53.359 52.037 -0.469 0.000 0.633 118 A CB -0.842 17.497 19.000 -1.101 0.000 0.819 118 A HN 0.526 nan 8.150 nan 0.000 0.448 119 F N -0.016 119.867 119.950 -0.112 0.000 2.546 119 F HA -0.099 4.428 4.527 0.000 0.000 0.298 119 F C 2.507 178.279 175.800 -0.047 0.000 1.120 119 F CA 1.364 59.333 58.000 -0.051 0.000 1.456 119 F CB -0.191 38.766 39.000 -0.071 0.000 1.088 119 F HN 0.332 nan 8.300 nan 0.000 0.572 120 Q N -0.482 119.369 119.800 0.084 0.000 2.402 120 Q HA 0.013 4.353 4.340 0.000 0.000 0.206 120 Q C 1.905 177.913 176.000 0.013 0.000 0.919 120 Q CA 1.087 56.914 55.803 0.041 0.000 0.923 120 Q CB 0.395 29.144 28.738 0.018 0.000 1.048 120 Q HN 0.490 nan 8.270 nan 0.000 0.515 121 V N -4.405 115.505 119.914 -0.008 0.000 3.612 121 V HA 0.438 4.559 4.120 0.000 0.000 0.268 121 V C 0.792 176.887 176.094 0.003 0.000 1.365 121 V CA -0.123 62.171 62.300 -0.010 0.000 1.044 121 V CB -0.011 31.799 31.823 -0.022 0.000 0.820 121 V HN 0.051 nan 8.190 nan 0.000 0.444 122 A N 1.000 123.821 122.820 0.001 0.000 2.531 122 A HA 0.462 4.782 4.320 0.000 0.000 0.236 122 A C 0.887 178.518 177.584 0.078 0.000 1.062 122 A CA 0.101 52.176 52.037 0.063 0.000 0.760 122 A CB 0.024 19.049 19.000 0.042 0.000 0.995 122 A HN 0.533 nan 8.150 nan 0.000 0.501 123 L N 0.798 122.095 121.223 0.124 0.000 2.599 123 L HA 0.295 4.635 4.340 0.000 0.000 0.230 123 L C 0.911 177.729 176.870 -0.087 0.000 1.141 123 L CA 0.831 55.685 54.840 0.023 0.000 0.877 123 L CB -0.720 41.345 42.059 0.009 0.000 1.009 123 L HN 0.844 nan 8.230 nan 0.000 0.447 124 A N -0.539 122.221 122.820 -0.101 0.000 2.582 124 A HA 0.649 4.969 4.320 0.000 0.000 0.297 124 A C -1.353 176.180 177.584 -0.086 0.000 1.059 124 A CA -0.420 51.461 52.037 -0.259 0.000 0.705 124 A CB 1.466 20.031 19.000 -0.724 0.000 1.279 124 A HN -0.203 nan 8.150 nan 0.000 0.404 125 V N 0.850 120.757 119.914 -0.012 0.000 2.686 125 V HA 0.734 4.854 4.120 0.000 0.000 0.306 125 V C 0.422 176.585 176.094 0.116 0.000 1.065 125 V CA -0.224 62.148 62.300 0.119 0.000 0.894 125 V CB 1.789 33.735 31.823 0.205 0.000 1.004 125 V HN 1.758 nan 8.190 nan 0.000 0.424 126 A N 2.783 125.704 122.820 0.169 0.000 2.309 126 A HA 0.642 4.962 4.320 0.000 0.000 0.290 126 A C -0.414 177.274 177.584 0.173 0.000 1.206 126 A CA -0.046 52.086 52.037 0.159 0.000 0.850 126 A CB 0.253 19.365 19.000 0.187 0.000 1.118 126 A HN 0.792 nan 8.150 nan 0.000 0.523 127 D N 2.167 122.645 120.400 0.129 0.000 2.620 127 D HA 0.227 4.867 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 0.220 54.289 54.000 0.114 0.000 0.884 127 D CB 1.644 42.493 40.800 0.083 0.000 1.262 127 D HN 0.417 nan 8.370 nan 0.000 0.552 128 S N 1.839 117.600 115.700 0.100 0.000 2.465 128 S HA -0.202 4.268 4.470 0.000 0.000 0.241 128 S C 1.630 176.267 174.600 0.062 0.000 1.000 128 S CA 1.407 59.657 58.200 0.085 0.000 0.964 128 S CB -0.286 62.965 63.200 0.084 0.000 0.763 128 S HN 0.388 nan 8.310 nan 0.000 0.512 129 S N 0.472 116.205 115.700 0.055 0.000 2.562 129 S HA 0.212 4.682 4.470 0.000 0.000 0.221 129 S C 0.679 175.297 174.600 0.031 0.000 0.975 129 S CA -0.418 57.805 58.200 0.039 0.000 0.918 129 S CB -0.137 63.083 63.200 0.034 0.000 0.772 129 S HN 0.297 nan 8.310 nan 0.000 0.531 130 K N 1.396 121.816 120.400 0.034 0.000 2.098 130 K HA 0.347 4.667 4.320 0.000 0.000 0.244 130 K C 0.975 177.587 176.600 0.020 0.000 1.014 130 K CA -0.624 55.678 56.287 0.024 0.000 0.917 130 K CB 0.395 32.910 32.500 0.025 0.000 1.072 130 K HN 0.012 nan 8.250 nan 0.000 0.477 131 E N 0.449 120.655 120.200 0.009 0.000 2.051 131 E HA -0.070 4.280 4.350 0.000 0.000 0.192 131 E C 0.211 176.812 176.600 0.001 0.000 0.991 131 E CA 1.068 57.470 56.400 0.002 0.000 0.799 131 E CB 0.131 29.828 29.700 -0.006 0.000 0.748 131 E HN 0.213 nan 8.360 nan 0.000 0.449 132 V N 2.053 121.967 119.914 0.001 0.000 2.328 132 V HA 0.126 4.246 4.120 0.000 0.000 0.278 132 V C 0.194 176.304 176.094 0.026 0.000 1.021 132 V CA -0.393 61.906 62.300 -0.002 0.000 0.838 132 V CB 1.692 33.504 31.823 -0.018 0.000 0.999 132 V HN -0.175 nan 8.190 nan 0.000 0.447 133 V N 5.143 125.087 119.914 0.050 0.000 2.096 133 V HA 0.703 4.823 4.120 0.000 0.000 0.259 133 V C 0.599 176.778 176.094 0.142 0.000 1.420 133 V CA 0.353 62.712 62.300 0.098 0.000 1.336 133 V CB -0.232 31.664 31.823 0.122 0.000 1.394 133 V HN 0.998 nan 8.190 nan 0.000 0.494 134 A N 2.695 125.580 122.820 0.110 0.000 2.610 134 A HA 0.971 5.292 4.320 0.000 0.000 0.291 134 A C -0.834 176.793 177.584 0.072 0.000 1.086 134 A CA -0.203 51.918 52.037 0.140 0.000 0.677 134 A CB 1.833 20.897 19.000 0.107 0.000 1.278 134 A HN 1.024 nan 8.150 nan 0.000 0.414 135 A N 0.560 123.423 122.820 0.072 0.000 2.357 135 A HA 0.664 4.984 4.320 0.000 0.000 0.295 135 A C -0.778 176.715 177.584 -0.151 0.000 1.121 135 A CA -0.317 51.666 52.037 -0.090 0.000 0.742 135 A CB 0.773 19.734 19.000 -0.066 0.000 1.181 135 A HN 1.558 nan 8.150 nan 0.000 0.454 136 M N 3.386 122.845 119.600 -0.235 0.000 2.047 136 M HA 0.526 5.006 4.480 0.000 0.000 0.342 136 M C -1.946 174.189 176.300 -0.276 0.000 1.058 136 M CA -0.515 54.701 55.300 -0.140 0.000 0.991 136 M CB -0.182 32.375 32.600 -0.071 0.000 1.474 136 M HN 0.490 nan 8.290 nan 0.000 0.419 137 Y N 4.228 124.548 120.300 0.035 0.000 2.600 137 Y HA 0.249 4.799 4.550 0.000 0.000 0.351 137 Y C 1.564 177.438 175.900 -0.042 0.000 1.042 137 Y CA -0.068 58.012 58.100 -0.033 0.000 1.333 137 Y CB 0.120 38.570 38.460 -0.017 0.000 1.172 137 Y HN 0.721 nan 8.280 nan 0.000 0.517 138 T N 0.736 115.289 114.554 -0.001 0.000 2.821 138 T HA -0.124 4.226 4.350 0.000 0.000 0.267 138 T C 0.800 175.493 174.700 -0.013 0.000 1.046 138 T CA 1.778 63.872 62.100 -0.009 0.000 1.139 138 T CB 0.020 68.864 68.868 -0.039 0.000 0.871 138 T HN 0.644 nan 8.240 nan 0.000 0.454 139 D N -0.807 119.567 120.400 -0.043 0.000 2.490 139 D HA 0.318 4.958 4.640 0.000 0.000 0.246 139 D C 1.916 178.136 176.300 -0.133 0.000 1.196 139 D CA 0.276 54.242 54.000 -0.056 0.000 0.812 139 D CB 0.157 40.928 40.800 -0.048 0.000 1.191 139 D HN 0.272 nan 8.370 nan 0.000 0.531 140 A N 0.716 123.378 122.820 -0.264 0.000 1.958 140 A HA -0.176 4.144 4.320 0.000 0.000 0.221 140 A C 1.364 178.498 177.584 -0.748 0.000 1.178 140 A CA 1.422 53.100 52.037 -0.599 0.000 0.642 140 A CB -0.688 17.760 19.000 -0.920 0.000 0.816 140 A HN 0.249 nan 8.150 nan 0.000 0.453 141 F N -1.832 118.147 119.950 0.049 0.000 2.729 141 F HA 0.296 4.823 4.527 0.000 0.000 0.315 141 F C 0.732 176.561 175.800 0.048 0.000 1.102 141 F CA -0.701 57.316 58.000 0.029 0.000 1.204 141 F CB 0.290 39.292 39.000 0.004 0.000 1.052 141 F HN -0.013 nan 8.300 nan 0.000 0.551 142 R N 1.255 121.829 120.500 0.124 0.000 2.522 142 R HA 0.341 4.681 4.340 0.000 0.000 0.284 142 R C 1.253 177.617 176.300 0.106 0.000 1.032 142 R CA 1.466 57.630 56.100 0.105 0.000 1.049 142 R CB 0.197 30.522 30.300 0.042 0.000 0.956 142 R HN 0.521 nan 8.270 nan 0.000 0.422 143 G N 2.324 111.200 108.800 0.127 0.000 2.317 143 G HA2 -0.325 3.635 3.960 0.000 0.000 0.227 143 G HA3 -0.325 3.635 3.960 0.000 0.000 0.227 143 G C 0.306 175.271 174.900 0.109 0.000 1.042 143 G CA 0.070 45.234 45.100 0.108 0.000 0.623 143 G HN 0.955 nan 8.290 nan 0.000 0.509 144 A N 0.109 123.006 122.820 0.130 0.000 2.275 144 A HA 0.716 5.036 4.320 0.000 0.000 0.276 144 A C 0.986 178.629 177.584 0.097 0.000 1.232 144 A CA 1.867 53.972 52.037 0.112 0.000 0.814 144 A CB -0.067 19.021 19.000 0.146 0.000 1.145 144 A HN 2.064 nan 8.150 nan 0.000 0.508 145 T N -2.756 111.836 114.554 0.063 0.000 2.883 145 T HA 0.616 4.966 4.350 0.000 0.000 0.296 145 T C -0.091 174.620 174.700 0.018 0.000 1.117 145 T CA -0.830 61.295 62.100 0.042 0.000 1.006 145 T CB 0.374 69.249 68.868 0.012 0.000 1.191 145 T HN 0.523 nan 8.240 nan 0.000 0.508 146 L N 1.142 122.362 121.223 -0.004 0.000 2.472 146 L HA 0.391 4.731 4.340 0.000 0.000 0.273 146 L C 2.042 178.885 176.870 -0.045 0.000 1.254 146 L CA 1.031 55.856 54.840 -0.025 0.000 0.823 146 L CB -0.547 41.459 42.059 -0.089 0.000 1.096 146 L HN 1.253 nan 8.230 nan 0.000 0.521 147 G N 0.042 108.808 108.800 -0.056 0.000 2.640 147 G HA2 -0.348 3.612 3.960 0.000 0.000 0.226 147 G HA3 -0.348 3.612 3.960 0.000 0.000 0.226 147 G C 0.715 175.585 174.900 -0.050 0.000 1.222 147 G CA 0.499 45.561 45.100 -0.063 0.000 0.729 147 G HN 0.699 nan 8.290 nan 0.000 0.516 148 D N 1.019 121.397 120.400 -0.037 0.000 2.178 148 D HA 0.056 4.696 4.640 0.000 0.000 0.201 148 D C 2.611 178.871 176.300 -0.067 0.000 0.980 148 D CA 1.072 55.052 54.000 -0.033 0.000 0.842 148 D CB -0.281 40.515 40.800 -0.007 0.000 0.948 148 D HN 0.505 nan 8.370 nan 0.000 0.472 149 L N 0.089 121.262 121.223 -0.082 0.000 2.261 149 L HA -0.142 4.198 4.340 0.000 0.000 0.216 149 L C 2.086 178.900 176.870 -0.094 0.000 1.114 149 L CA 0.577 55.340 54.840 -0.129 0.000 0.777 149 L CB -0.411 41.611 42.059 -0.061 0.000 0.910 149 L HN 0.137 nan 8.230 nan 0.000 0.440 150 L N -0.259 120.923 121.223 -0.068 0.000 2.201 150 L HA -0.141 4.199 4.340 0.000 0.000 0.212 150 L C 1.775 178.608 176.870 -0.061 0.000 1.105 150 L CA 0.759 55.562 54.840 -0.063 0.000 0.775 150 L CB -0.404 41.617 42.059 -0.064 0.000 0.913 150 L HN 0.364 nan 8.230 nan 0.000 0.440 151 N N -0.311 118.354 118.700 -0.059 0.000 2.398 151 N HA 0.160 4.900 4.740 0.000 0.000 0.188 151 N C 0.387 175.869 175.510 -0.046 0.000 1.122 151 N CA 0.366 53.391 53.050 -0.042 0.000 0.866 151 N CB 0.433 38.905 38.487 -0.025 0.000 0.970 151 N HN 0.274 nan 8.380 nan 0.000 0.462 152 L N 0.247 121.417 121.223 -0.088 0.000 2.416 152 L HA 0.375 4.715 4.340 0.000 0.000 0.263 152 L C 0.390 177.191 176.870 -0.114 0.000 1.065 152 L CA -0.634 54.143 54.840 -0.105 0.000 0.798 152 L CB 0.945 42.862 42.059 -0.238 0.000 1.267 152 L HN -0.102 nan 8.230 nan 0.000 0.467 153 Q N 0.621 120.346 119.800 -0.125 0.000 2.456 153 Q HA 0.542 4.882 4.340 0.000 0.000 0.284 153 Q C -1.395 174.415 176.000 -0.317 0.000 1.061 153 Q CA -0.702 54.941 55.803 -0.266 0.000 0.799 153 Q CB 3.313 31.784 28.738 -0.445 0.000 1.445 153 Q HN 0.461 nan 8.270 nan 0.000 0.411 154 I N 2.117 122.459 120.570 -0.380 0.000 2.359 154 I HA 0.283 4.453 4.170 0.000 0.000 0.284 154 I C -1.116 174.787 176.117 -0.356 0.000 1.018 154 I CA -0.579 60.570 61.300 -0.253 0.000 1.173 154 I CB 0.531 38.444 38.000 -0.145 0.000 1.326 154 I HN 0.436 nan 8.210 nan 0.000 0.462 155 Y N 6.512 126.782 120.300 -0.050 0.000 2.313 155 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 155 Y C -0.170 175.827 175.900 0.161 0.000 1.071 155 Y CA -0.615 57.496 58.100 0.017 0.000 1.169 155 Y CB 1.162 39.557 38.460 -0.107 0.000 1.192 155 Y HN 0.376 nan 8.280 nan 0.000 0.487 156 L N 5.731 127.158 121.223 0.341 0.000 2.372 156 L HA 0.443 4.783 4.340 0.000 0.000 0.274 156 L C -1.687 175.406 176.870 0.371 0.000 0.988 156 L CA -1.146 53.897 54.840 0.337 0.000 0.833 156 L CB 0.744 42.895 42.059 0.153 0.000 1.236 156 L HN 0.592 nan 8.230 nan 0.000 0.410 157 Y N 4.576 125.022 120.300 0.244 0.000 2.487 157 Y HA 0.862 5.412 4.550 0.000 0.000 0.337 157 Y C -0.808 175.104 175.900 0.020 0.000 1.076 157 Y CA -0.422 57.718 58.100 0.067 0.000 1.115 157 Y CB 1.933 40.293 38.460 -0.166 0.000 1.235 157 Y HN 0.808 nan 8.280 nan 0.000 0.468 158 A N 2.350 124.657 122.820 -0.853 0.000 2.427 158 A HA 0.430 4.750 4.320 0.000 0.000 0.298 158 A C 0.149 177.173 177.584 -0.933 0.000 1.036 158 A CA -0.154 51.510 52.037 -0.622 0.000 0.701 158 A CB 0.904 19.737 19.000 -0.277 0.000 1.250 158 A HN 1.041 nan 8.150 nan 0.000 0.412 159 S N 1.110 116.510 115.700 -0.501 0.000 2.489 159 S HA 0.092 4.562 4.470 0.000 0.000 0.228 159 S C 0.377 174.878 174.600 -0.165 0.000 0.995 159 S CA 0.991 59.037 58.200 -0.256 0.000 0.934 159 S CB -0.189 63.017 63.200 0.011 0.000 0.771 159 S HN 0.738 nan 8.310 nan 0.000 0.522 160 E N 0.005 120.111 120.200 -0.157 0.000 2.433 160 E HA 0.665 5.015 4.350 0.000 0.000 0.273 160 E C -1.107 175.434 176.600 -0.099 0.000 0.950 160 E CA -1.137 55.205 56.400 -0.096 0.000 0.796 160 E CB 1.808 31.476 29.700 -0.054 0.000 1.330 160 E HN 0.233 nan 8.360 nan 0.000 0.455 161 A N 0.937 123.717 122.820 -0.067 0.000 2.540 161 A HA 0.333 4.653 4.320 0.000 0.000 0.239 161 A C -0.311 177.245 177.584 -0.047 0.000 1.061 161 A CA 0.044 52.048 52.037 -0.055 0.000 0.758 161 A CB 0.067 19.045 19.000 -0.036 0.000 0.991 161 A HN 0.243 nan 8.150 nan 0.000 0.502 162 V N 5.716 125.604 119.914 -0.045 0.000 2.569 162 V HA 0.312 4.432 4.120 0.000 0.000 0.301 162 V C -2.325 173.755 176.094 -0.023 0.000 1.044 162 V CA -1.346 60.935 62.300 -0.033 0.000 0.874 162 V CB 1.864 33.665 31.823 -0.037 0.000 1.002 162 V HN 0.823 nan 8.190 nan 0.000 0.424 163 P HA 0.143 nan 4.420 nan 0.000 0.270 163 P C -0.207 177.086 177.300 -0.012 0.000 1.221 163 P CA 0.213 63.306 63.100 -0.012 0.000 0.788 163 P CB 0.495 32.190 31.700 -0.008 0.000 0.904 164 A N 2.100 124.913 122.820 -0.011 0.000 2.366 164 A HA 0.254 4.574 4.320 0.000 0.000 0.249 164 A C 0.719 178.296 177.584 -0.012 0.000 1.084 164 A CA -0.041 51.988 52.037 -0.013 0.000 0.794 164 A CB -0.210 18.783 19.000 -0.012 0.000 1.034 164 A HN 0.627 nan 8.150 nan 0.000 0.491 165 K N -1.512 118.878 120.400 -0.017 0.000 3.495 165 K HA -0.269 4.051 4.320 0.000 0.000 0.315 165 K C 1.063 177.655 176.600 -0.014 0.000 1.301 165 K CA 1.564 57.840 56.287 -0.018 0.000 0.985 165 K CB -2.411 30.081 32.500 -0.013 0.000 1.244 165 K HN 1.253 nan 8.250 nan 0.000 0.433 166 A N 0.535 123.349 122.820 -0.010 0.000 2.206 166 A HA 0.227 4.547 4.320 0.000 0.000 0.211 166 A C 0.706 178.290 177.584 -0.000 0.000 1.158 166 A CA 0.864 52.899 52.037 -0.003 0.000 0.761 166 A CB 0.471 19.469 19.000 -0.002 0.000 0.801 166 A HN 0.046 nan 8.150 nan 0.000 0.473 167 V N 0.446 120.352 119.914 -0.013 0.000 2.569 167 V HA 0.320 4.440 4.120 0.000 0.000 0.301 167 V C -0.916 175.141 176.094 -0.063 0.000 1.044 167 V CA -0.610 61.679 62.300 -0.017 0.000 0.874 167 V CB 1.918 33.738 31.823 -0.005 0.000 1.002 167 V HN 0.007 nan 8.190 nan 0.000 0.424 168 V N 5.576 125.429 119.914 -0.101 0.000 2.435 168 V HA 0.469 4.589 4.120 0.000 0.000 0.290 168 V C -0.118 175.761 176.094 -0.360 0.000 1.030 168 V CA -0.642 61.512 62.300 -0.243 0.000 0.881 168 V CB 1.944 33.581 31.823 -0.311 0.000 0.983 168 V HN 0.585 nan 8.190 nan 0.000 0.445 169 V N 5.274 124.961 119.914 -0.378 0.000 2.333 169 V HA 0.349 4.469 4.120 0.000 0.000 0.274 169 V C 0.012 175.766 176.094 -0.566 0.000 1.028 169 V CA -0.635 61.449 62.300 -0.360 0.000 0.851 169 V CB 0.508 32.216 31.823 -0.192 0.000 1.000 169 V HN 0.783 nan 8.190 nan 0.000 0.456 170 H N 4.792 123.489 119.070 -0.622 0.000 2.548 170 H HA 0.497 5.053 4.556 0.000 0.000 0.331 170 H C -0.701 174.276 175.328 -0.585 0.000 1.093 170 H CA -0.477 55.097 56.048 -0.789 0.000 1.367 170 H CB 2.262 31.008 29.762 -1.693 0.000 1.455 170 H HN 0.359 nan 8.280 nan 0.000 0.519 171 L N 3.034 123.976 121.223 -0.469 0.000 2.381 171 L HA 0.273 4.613 4.340 0.000 0.000 0.274 171 L C -0.546 176.004 176.870 -0.533 0.000 0.988 171 L CA -0.310 54.202 54.840 -0.547 0.000 0.824 171 L CB 1.727 43.246 42.059 -0.900 0.000 1.263 171 L HN 0.610 nan 8.230 nan 0.000 0.410 172 E N 4.292 124.343 120.200 -0.247 0.000 2.220 172 E HA 0.498 4.848 4.350 0.000 0.000 0.256 172 E C -1.407 175.154 176.600 -0.065 0.000 0.881 172 E CA -0.628 55.706 56.400 -0.111 0.000 0.766 172 E CB 2.314 32.056 29.700 0.071 0.000 1.187 172 E HN 0.306 nan 8.360 nan 0.000 0.419 173 V N 2.901 122.792 119.914 -0.039 0.000 2.370 173 V HA 0.190 4.310 4.120 0.000 0.000 0.283 173 V C 0.103 176.264 176.094 0.112 0.000 1.023 173 V CA -0.738 61.619 62.300 0.094 0.000 0.857 173 V CB 1.437 33.391 31.823 0.217 0.000 0.985 173 V HN 0.661 nan 8.190 nan 0.000 0.443 174 E N 5.446 125.705 120.200 0.098 0.000 2.167 174 E HA 0.458 4.808 4.350 0.000 0.000 0.284 174 E C -0.809 175.914 176.600 0.204 0.000 1.016 174 E CA -0.399 56.034 56.400 0.054 0.000 0.817 174 E CB 0.614 30.337 29.700 0.038 0.000 1.080 174 E HN 0.974 nan 8.360 nan 0.000 0.397 175 H N 0.399 119.664 119.070 0.325 0.000 2.977 175 H HA 0.405 4.962 4.556 0.000 0.000 0.350 175 H C -0.946 174.449 175.328 0.110 0.000 1.238 175 H CA -1.031 55.208 56.048 0.318 0.000 1.124 175 H CB 0.296 30.153 29.762 0.158 0.000 1.866 175 H HN 0.147 nan 8.280 nan 0.000 0.550 176 V N 1.551 121.438 119.914 -0.045 0.000 2.673 176 V HA 0.015 4.135 4.120 0.000 0.000 0.303 176 V C 1.067 177.139 176.094 -0.036 0.000 1.046 176 V CA 0.008 62.005 62.300 -0.504 0.000 1.126 176 V CB 0.071 31.625 31.823 -0.450 0.000 0.934 176 V HN 0.708 nan 8.190 nan 0.000 0.487 177 R N 6.799 127.224 120.500 -0.125 0.000 2.484 177 R HA 0.149 4.489 4.340 0.000 0.000 0.293 177 R C -2.026 174.197 176.300 -0.129 0.000 1.023 177 R CA -1.127 54.949 56.100 -0.039 0.000 1.037 177 R CB 0.478 30.739 30.300 -0.064 0.000 0.951 177 R HN 0.574 nan 8.270 nan 0.000 0.418 178 P HA 0.009 nan 4.420 nan 0.000 0.269 178 P C -0.777 176.253 177.300 -0.451 0.000 1.215 178 P CA -0.189 62.784 63.100 -0.211 0.000 0.780 178 P CB 0.833 32.453 31.700 -0.134 0.000 0.898 179 T N -0.274 114.032 114.554 -0.414 0.000 2.909 179 T HA 0.602 4.952 4.350 0.000 0.000 0.289 179 T C 0.036 174.444 174.700 -0.487 0.000 1.005 179 T CA -0.482 61.269 62.100 -0.582 0.000 1.084 179 T CB 0.146 68.851 68.868 -0.272 0.000 0.975 179 T HN 0.253 nan 8.240 nan 0.000 0.509 180 F N -0.825 119.109 119.950 -0.028 0.000 2.538 180 F HA 0.558 5.085 4.527 0.000 0.000 0.325 180 F C 0.168 175.936 175.800 -0.055 0.000 1.066 180 F CA -2.216 55.760 58.000 -0.040 0.000 0.946 180 F CB 0.214 39.185 39.000 -0.049 0.000 1.199 180 F HN 0.381 nan 8.300 nan 0.000 0.473 181 D N 1.331 121.829 120.400 0.163 0.000 2.450 181 D HA 0.023 4.663 4.640 0.000 0.000 0.247 181 D C 0.088 176.357 176.300 -0.051 0.000 1.162 181 D CA 0.639 54.675 54.000 0.060 0.000 0.879 181 D CB 0.716 41.530 40.800 0.022 0.000 1.163 181 D HN 0.536 nan 8.370 nan 0.000 0.472 182 D N 2.424 122.734 120.400 -0.149 0.000 2.398 182 D HA 0.072 4.712 4.640 0.000 0.000 0.210 182 D C -0.225 175.614 176.300 -0.768 0.000 1.094 182 D CA 0.125 53.838 54.000 -0.478 0.000 0.839 182 D CB 0.384 40.793 40.800 -0.651 0.000 0.963 182 D HN 0.285 nan 8.370 nan 0.000 0.506 183 F N -0.411 119.487 119.950 -0.087 0.000 2.561 183 F HA 0.416 4.943 4.527 0.000 0.000 0.321 183 F C 0.303 176.046 175.800 -0.095 0.000 1.065 183 F CA -1.169 56.797 58.000 -0.056 0.000 0.934 183 F CB 1.325 40.340 39.000 0.024 0.000 1.215 183 F HN -0.330 nan 8.300 nan 0.000 0.471 184 F N 0.308 120.389 119.950 0.219 0.000 2.378 184 F HA 0.319 4.846 4.527 0.000 0.000 0.319 184 F C 0.991 176.861 175.800 0.117 0.000 1.155 184 F CA -0.321 57.755 58.000 0.127 0.000 1.157 184 F CB 0.847 39.909 39.000 0.103 0.000 1.252 184 F HN 0.294 nan 8.300 nan 0.000 0.550 185 T N 3.916 118.651 114.554 0.302 0.000 2.888 185 T HA 0.085 4.435 4.350 0.000 0.000 0.301 185 T C -2.191 172.586 174.700 0.128 0.000 1.001 185 T CA -0.776 61.418 62.100 0.157 0.000 1.147 185 T CB 0.225 69.153 68.868 0.099 0.000 0.931 185 T HN 0.245 nan 8.240 nan 0.000 0.541 186 P HA 0.107 nan 4.420 nan 0.000 0.263 186 P C 0.803 178.104 177.300 0.003 0.000 1.601 186 P CA -0.138 62.996 63.100 0.057 0.000 1.161 186 P CB 0.013 31.733 31.700 0.033 0.000 1.730 187 V N 0.183 120.063 119.914 -0.056 0.000 2.949 187 V HA 0.099 4.219 4.120 0.000 0.000 0.245 187 V C 0.958 176.933 176.094 -0.198 0.000 1.086 187 V CA 0.436 62.636 62.300 -0.167 0.000 1.097 187 V CB -1.483 30.158 31.823 -0.304 0.000 0.762 187 V HN 0.076 nan 8.190 nan 0.000 0.470 188 Y N 3.584 123.881 120.300 -0.006 0.000 2.937 188 Y HA 0.444 4.994 4.550 0.000 0.000 0.364 188 Y C 0.939 176.837 175.900 -0.003 0.000 1.164 188 Y CA -0.175 57.918 58.100 -0.011 0.000 2.025 188 Y CB -1.038 37.410 38.460 -0.019 0.000 2.155 188 Y HN 0.406 nan 8.280 nan 0.000 0.409 189 R N 0.000 120.557 120.500 0.094 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.137 56.100 0.062 0.000 0.921 189 R CB 0.000 30.320 30.300 0.033 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535