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_Y 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 0.000 177.578 177.584 -0.010 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 37 A N -0.545 122.269 122.820 -0.011 0.000 1.805 37 A HA 0.890 5.211 4.320 0.001 0.000 0.127 37 A C 1.248 178.823 177.584 -0.014 0.000 1.483 37 A CA 1.372 53.401 52.037 -0.012 0.000 2.456 37 A CB -0.502 18.490 19.000 -0.013 0.000 2.518 37 A HN 2.451 nan 8.150 nan 0.000 1.267 38 G N -1.099 107.691 108.800 -0.016 0.000 2.553 38 G HA2 0.340 4.301 3.960 0.001 0.000 0.106 38 G HA3 0.340 4.301 3.960 0.001 0.000 0.106 38 G C -1.604 173.282 174.900 -0.023 0.000 1.126 38 G CA 0.145 45.234 45.100 -0.019 0.000 1.075 38 G HN 0.552 nan 8.290 nan 0.000 0.472 39 Q N 1.678 121.463 119.800 -0.026 0.000 3.122 39 Q HA 0.383 4.723 4.340 0.001 0.000 0.360 39 Q C 0.983 176.963 176.000 -0.033 0.000 1.300 39 Q CA 0.457 56.241 55.803 -0.031 0.000 0.982 39 Q CB 0.364 29.081 28.738 -0.035 0.000 1.534 39 Q HN 0.839 nan 8.270 nan 0.000 0.474 40 G N 0.128 108.910 108.800 -0.029 0.000 3.324 40 G HA2 0.129 4.089 3.960 0.001 0.000 0.251 40 G HA3 0.129 4.089 3.960 0.001 0.000 0.251 40 G C 0.345 175.227 174.900 -0.029 0.000 1.072 40 G CA -0.171 44.912 45.100 -0.029 0.000 0.787 40 G HN 0.102 nan 8.290 nan 0.000 0.537 41 K N -0.008 120.373 120.400 -0.031 0.000 2.328 41 K HA 0.733 5.053 4.320 0.001 0.000 0.246 41 K C -0.669 175.909 176.600 -0.038 0.000 0.955 41 K CA -0.722 55.547 56.287 -0.030 0.000 0.817 41 K CB 2.559 35.044 32.500 -0.024 0.000 1.208 41 K HN 0.063 nan 8.250 nan 0.000 0.432 42 A N 1.492 124.291 122.820 -0.036 0.000 2.306 42 A HA 0.485 4.805 4.320 0.001 0.000 0.330 42 A C -0.568 176.995 177.584 -0.035 0.000 1.146 42 A CA -0.706 51.304 52.037 -0.044 0.000 0.827 42 A CB 0.435 19.408 19.000 -0.045 0.000 1.178 42 A HN 0.758 nan 8.150 nan 0.000 0.490 43 I N 0.677 121.224 120.570 -0.038 0.000 2.587 43 I HA 0.260 4.431 4.170 0.001 0.000 0.284 43 I C 0.292 176.395 176.117 -0.023 0.000 1.134 43 I CA 0.324 61.605 61.300 -0.031 0.000 1.410 43 I CB 0.079 38.058 38.000 -0.033 0.000 1.392 43 I HN 0.579 nan 8.210 nan 0.000 0.545 44 K N 6.494 126.882 120.400 -0.020 0.000 2.143 44 K HA 0.717 5.038 4.320 0.001 0.000 0.272 44 K C -0.244 176.347 176.600 -0.016 0.000 1.001 44 K CA -0.647 55.633 56.287 -0.013 0.000 0.915 44 K CB 1.137 33.632 32.500 -0.008 0.000 1.047 44 K HN 0.877 nan 8.250 nan 0.000 0.458 45 A N 4.252 127.069 122.820 -0.005 0.000 2.466 45 A HA 0.206 4.527 4.320 0.001 0.000 0.238 45 A C 0.531 178.107 177.584 -0.013 0.000 1.074 45 A CA -0.481 51.550 52.037 -0.009 0.000 0.774 45 A CB -0.219 18.797 19.000 0.027 0.000 1.015 45 A HN 0.834 nan 8.150 nan 0.000 0.498 46 I N -0.548 119.982 120.570 -0.067 0.000 2.945 46 I HA 0.537 4.708 4.170 0.001 0.000 0.292 46 I C 0.707 176.867 176.117 0.071 0.000 1.093 46 I CA -0.593 60.671 61.300 -0.061 0.000 1.336 46 I CB 0.729 38.605 38.000 -0.207 0.000 1.435 46 I HN 0.726 nan 8.210 nan 0.000 0.593 47 A N 3.700 126.571 122.820 0.084 0.000 2.561 47 A HA 0.379 4.700 4.320 0.001 0.000 0.251 47 A C 1.324 179.049 177.584 0.234 0.000 1.062 47 A CA 0.649 52.762 52.037 0.126 0.000 0.761 47 A CB -1.050 18.001 19.000 0.086 0.000 0.986 47 A HN 1.801 nan 8.150 nan 0.000 0.510 48 G N 1.125 110.032 108.800 0.179 0.000 2.213 48 G HA2 -0.230 3.731 3.960 0.001 0.000 0.236 48 G HA3 -0.230 3.731 3.960 0.001 0.000 0.236 48 G C 0.009 174.939 174.900 0.049 0.000 0.991 48 G CA 0.519 45.687 45.100 0.114 0.000 0.629 48 G HN 0.825 nan 8.290 nan 0.000 0.517 49 Y N 1.275 121.575 120.300 0.000 0.000 2.534 49 Y HA 0.733 5.284 4.550 0.001 0.000 0.329 49 Y C 0.809 176.672 175.900 -0.062 0.000 1.154 49 Y CA -0.516 57.568 58.100 -0.027 0.000 1.192 49 Y CB 2.065 40.512 38.460 -0.023 0.000 1.275 49 Y HN 0.561 nan 8.280 nan 0.000 0.491 50 S N 0.085 115.786 115.700 0.002 0.000 2.685 50 S HA 0.782 5.252 4.470 0.001 0.000 0.282 50 S C -1.409 173.083 174.600 -0.179 0.000 1.159 50 S CA -0.922 57.241 58.200 -0.062 0.000 0.833 50 S CB 1.501 64.671 63.200 -0.051 0.000 1.151 50 S HN 0.465 nan 8.310 nan 0.000 0.485 51 I N 1.802 122.322 120.570 -0.084 0.000 2.382 51 I HA 0.383 4.553 4.170 0.001 0.000 0.286 51 I C -0.486 175.660 176.117 0.050 0.000 1.002 51 I CA -0.460 60.815 61.300 -0.042 0.000 1.135 51 I CB 2.018 40.029 38.000 0.019 0.000 1.288 51 I HN 0.570 nan 8.210 nan 0.000 0.448 52 S N 6.367 122.154 115.700 0.145 0.000 2.480 52 S HA 0.501 4.971 4.470 0.001 0.000 0.286 52 S C -0.447 174.349 174.600 0.327 0.000 1.180 52 S CA -0.802 57.598 58.200 0.334 0.000 1.075 52 S CB 1.061 64.608 63.200 0.579 0.000 0.996 52 S HN 0.443 nan 8.310 nan 0.000 0.487 53 K N 1.964 122.556 120.400 0.320 0.000 2.316 53 K HA 0.700 5.021 4.320 0.001 0.000 0.251 53 K C -1.105 175.728 176.600 0.388 0.000 0.934 53 K CA -0.838 55.581 56.287 0.220 0.000 0.802 53 K CB 2.023 34.630 32.500 0.177 0.000 1.171 53 K HN 0.759 nan 8.250 nan 0.000 0.426 54 W N 0.693 122.042 121.300 0.082 0.000 2.989 54 W HA 0.375 5.036 4.660 0.001 0.000 0.344 54 W C -1.488 175.020 176.519 -0.017 0.000 1.233 54 W CA -0.789 56.580 57.345 0.039 0.000 1.187 54 W CB 0.516 29.988 29.460 0.020 0.000 1.443 54 W HN 0.656 nan 8.180 nan 0.000 0.573 55 E N 1.498 121.813 120.200 0.192 0.000 2.404 55 E HA 0.885 5.236 4.350 0.001 0.000 0.264 55 E C -1.379 175.230 176.600 0.016 0.000 0.946 55 E CA -1.581 54.764 56.400 -0.091 0.000 0.806 55 E CB 2.254 31.776 29.700 -0.297 0.000 1.334 55 E HN 1.002 nan 8.360 nan 0.000 0.429 56 A N 0.663 123.409 122.820 -0.123 0.000 2.465 56 A HA 0.476 4.797 4.320 0.001 0.000 0.292 56 A C -0.974 176.541 177.584 -0.115 0.000 1.041 56 A CA -0.663 51.337 52.037 -0.061 0.000 0.718 56 A CB 1.994 20.981 19.000 -0.022 0.000 1.266 56 A HN 0.383 nan 8.150 nan 0.000 0.403 57 S N 0.984 116.636 115.700 -0.079 0.000 2.565 57 S HA 0.584 5.055 4.470 0.001 0.000 0.274 57 S C 0.923 175.488 174.600 -0.058 0.000 1.309 57 S CA 0.296 58.450 58.200 -0.077 0.000 1.043 57 S CB 0.427 63.596 63.200 -0.052 0.000 0.939 57 S HN 1.707 nan 8.310 nan 0.000 0.504 58 S N 3.512 119.180 115.700 -0.053 0.000 2.624 58 S HA 0.396 4.866 4.470 0.001 0.000 0.263 58 S C -0.679 173.905 174.600 -0.027 0.000 1.287 58 S CA -0.617 57.561 58.200 -0.037 0.000 0.990 58 S CB 0.436 63.619 63.200 -0.028 0.000 0.950 58 S HN 0.705 nan 8.310 nan 0.000 0.561 59 D N 0.460 120.848 120.400 -0.021 0.000 2.269 59 D HA 0.549 5.189 4.640 0.001 0.000 0.244 59 D C 0.219 176.511 176.300 -0.015 0.000 0.992 59 D CA -0.308 53.682 54.000 -0.017 0.000 0.894 59 D CB 1.734 42.526 40.800 -0.015 0.000 1.248 59 D HN 0.871 nan 8.370 nan 0.000 0.468 60 A N 1.289 124.100 122.820 -0.014 0.000 2.615 60 A HA 0.205 4.526 4.320 0.001 0.000 0.230 60 A C 0.141 177.715 177.584 -0.017 0.000 1.062 60 A CA 0.423 52.450 52.037 -0.016 0.000 0.758 60 A CB 0.063 19.055 19.000 -0.014 0.000 0.995 60 A HN 0.627 nan 8.150 nan 0.000 0.511 61 I N 1.197 121.751 120.570 -0.026 0.000 2.610 61 I HA 0.463 4.634 4.170 0.001 0.000 0.289 61 I C 0.205 176.290 176.117 -0.054 0.000 1.163 61 I CA -0.316 60.962 61.300 -0.035 0.000 1.044 61 I CB 2.106 40.082 38.000 -0.040 0.000 1.251 61 I HN 0.883 nan 8.210 nan 0.000 0.424 62 T N 4.066 118.590 114.554 -0.050 0.000 2.913 62 T HA 0.681 5.032 4.350 0.001 0.000 0.287 62 T C 0.584 175.229 174.700 -0.093 0.000 1.008 62 T CA -0.330 61.737 62.100 -0.055 0.000 1.067 62 T CB 1.428 70.277 68.868 -0.031 0.000 0.996 62 T HN 0.882 nan 8.240 nan 0.000 0.513 63 A N 2.818 125.586 122.820 -0.088 0.000 2.598 63 A HA 0.249 4.569 4.320 0.001 0.000 0.239 63 A C 1.284 178.795 177.584 -0.122 0.000 1.032 63 A CA -0.020 51.948 52.037 -0.115 0.000 0.760 63 A CB -0.516 18.444 19.000 -0.066 0.000 0.946 63 A HN 0.987 nan 8.150 nan 0.000 0.512 64 K N -1.540 118.729 120.400 -0.220 0.000 3.426 64 K HA -0.251 4.070 4.320 0.001 0.000 0.315 64 K C 0.507 177.080 176.600 -0.045 0.000 1.293 64 K CA 1.469 57.687 56.287 -0.114 0.000 0.955 64 K CB -2.759 29.772 32.500 0.052 0.000 1.238 64 K HN 1.557 nan 8.250 nan 0.000 0.441 65 A N 0.776 123.519 122.820 -0.128 0.000 2.272 65 A HA 0.593 4.914 4.320 0.001 0.000 0.275 65 A C 0.207 177.819 177.584 0.047 0.000 1.096 65 A CA 0.224 52.255 52.037 -0.009 0.000 0.822 65 A CB 0.638 19.627 19.000 -0.020 0.000 1.088 65 A HN 0.150 nan 8.150 nan 0.000 0.495 66 T N 2.293 116.936 114.554 0.150 0.000 3.038 66 T HA 0.279 4.630 4.350 0.001 0.000 0.344 66 T C -0.652 174.181 174.700 0.222 0.000 1.054 66 T CA -0.587 61.669 62.100 0.261 0.000 1.092 66 T CB 0.143 69.240 68.868 0.380 0.000 1.031 66 T HN 0.644 nan 8.240 nan 0.000 0.482 67 N N 1.856 120.652 118.700 0.160 0.000 2.399 67 N HA 0.606 5.346 4.740 0.001 0.000 0.250 67 N C -0.110 175.458 175.510 0.097 0.000 1.272 67 N CA -0.556 52.554 53.050 0.100 0.000 0.928 67 N CB 0.559 39.074 38.487 0.047 0.000 1.158 67 N HN 0.736 nan 8.380 nan 0.000 0.463 68 A N 1.226 124.044 122.820 -0.003 0.000 2.984 68 A HA 0.301 4.621 4.320 0.001 0.000 0.320 68 A C 0.131 177.591 177.584 -0.207 0.000 1.142 68 A CA -0.735 51.185 52.037 -0.196 0.000 0.772 68 A CB -0.270 18.617 19.000 -0.188 0.000 1.195 68 A HN 0.625 nan 8.150 nan 0.000 0.459 69 M N 0.634 120.129 119.600 -0.175 0.000 2.202 69 M HA 0.610 5.090 4.480 0.001 0.000 0.316 69 M C 0.122 176.321 176.300 -0.169 0.000 1.138 69 M CA 0.007 55.228 55.300 -0.131 0.000 1.151 69 M CB 0.511 33.059 32.600 -0.088 0.000 1.422 69 M HN 0.523 nan 8.290 nan 0.000 0.471 70 S N 0.692 116.324 115.700 -0.113 0.000 2.607 70 S HA 0.727 5.198 4.470 0.001 0.000 0.303 70 S C -0.440 174.128 174.600 -0.054 0.000 1.086 70 S CA -0.982 57.155 58.200 -0.106 0.000 0.995 70 S CB 1.383 64.530 63.200 -0.089 0.000 1.084 70 S HN 0.555 nan 8.310 nan 0.000 0.507 71 I N 2.052 122.597 120.570 -0.042 0.000 2.496 71 I HA 0.259 4.430 4.170 0.001 0.000 0.285 71 I C 0.345 176.475 176.117 0.021 0.000 1.080 71 I CA 0.699 62.024 61.300 0.042 0.000 1.404 71 I CB 0.705 38.728 38.000 0.040 0.000 1.403 71 I HN 0.701 nan 8.210 nan 0.000 0.539 72 T N 7.169 121.748 114.554 0.042 0.000 2.864 72 T HA 0.477 4.827 4.350 0.001 0.000 0.299 72 T C -0.198 174.296 174.700 -0.345 0.000 1.011 72 T CA -0.630 61.404 62.100 -0.111 0.000 0.975 72 T CB 0.578 69.383 68.868 -0.105 0.000 0.962 72 T HN 0.079 nan 8.240 nan 0.000 0.448 73 L N 4.728 125.722 121.223 -0.382 0.000 2.483 73 L HA 0.308 4.648 4.340 0.001 0.000 0.276 73 L C -1.924 174.547 176.870 -0.666 0.000 1.213 73 L CA -1.337 53.111 54.840 -0.654 0.000 0.843 73 L CB -0.481 41.341 42.059 -0.395 0.000 1.107 73 L HN 0.377 nan 8.230 nan 0.000 0.487 74 P HA 0.043 nan 4.420 nan 0.000 0.271 74 P C 0.651 177.808 177.300 -0.239 0.000 1.218 74 P CA -0.236 62.590 63.100 -0.457 0.000 0.780 74 P CB 0.423 31.897 31.700 -0.378 0.000 0.901 75 H N 2.716 121.669 119.070 -0.195 0.000 2.292 75 H HA -0.233 4.323 4.556 0.001 0.000 0.292 75 H C 0.997 176.256 175.328 -0.115 0.000 1.100 75 H CA 2.432 58.399 56.048 -0.135 0.000 1.238 75 H CB -0.063 29.643 29.762 -0.092 0.000 1.355 75 H HN 0.448 nan 8.280 nan 0.000 0.484 76 E N 0.398 120.656 120.200 0.096 0.000 2.219 76 E HA -0.120 4.230 4.350 0.001 0.000 0.198 76 E C 2.241 178.811 176.600 -0.050 0.000 0.998 76 E CA 0.896 57.329 56.400 0.056 0.000 0.818 76 E CB -0.222 29.506 29.700 0.047 0.000 0.741 76 E HN 0.500 nan 8.360 nan 0.000 0.477 77 L N -0.094 121.051 121.223 -0.129 0.000 2.607 77 L HA 0.162 4.502 4.340 0.001 0.000 0.228 77 L C 1.290 178.037 176.870 -0.205 0.000 1.123 77 L CA 0.021 54.754 54.840 -0.179 0.000 0.890 77 L CB 0.284 42.208 42.059 -0.226 0.000 1.103 77 L HN -0.008 nan 8.230 nan 0.000 0.468 78 S N -0.440 115.118 115.700 -0.237 0.000 2.522 78 S HA -0.022 4.449 4.470 0.001 0.000 0.227 78 S C 1.183 175.664 174.600 -0.198 0.000 0.986 78 S CA 0.219 58.269 58.200 -0.251 0.000 0.929 78 S CB -0.123 62.862 63.200 -0.357 0.000 0.769 78 S HN 0.574 nan 8.310 nan 0.000 0.529 79 S N 1.368 116.969 115.700 -0.164 0.000 2.580 79 S HA 0.188 4.659 4.470 0.001 0.000 0.266 79 S C 0.888 175.427 174.600 -0.102 0.000 1.354 79 S CA -0.415 57.716 58.200 -0.116 0.000 1.008 79 S CB 0.647 63.798 63.200 -0.082 0.000 0.898 79 S HN 0.077 nan 8.310 nan 0.000 0.555 80 E N 0.868 121.021 120.200 -0.079 0.000 2.072 80 E HA -0.041 4.309 4.350 0.001 0.000 0.191 80 E C 1.881 178.441 176.600 -0.067 0.000 0.985 80 E CA 1.220 57.579 56.400 -0.068 0.000 0.801 80 E CB -0.293 29.376 29.700 -0.052 0.000 0.750 80 E HN 0.753 nan 8.360 nan 0.000 0.452 81 K N 0.619 120.982 120.400 -0.063 0.000 2.063 81 K HA -0.116 4.205 4.320 0.001 0.000 0.208 81 K C 1.487 178.038 176.600 -0.082 0.000 1.048 81 K CA 1.592 57.841 56.287 -0.063 0.000 0.928 81 K CB -0.121 32.346 32.500 -0.056 0.000 0.713 81 K HN 0.064 nan 8.250 nan 0.000 0.442 82 N N 0.368 119.009 118.700 -0.098 0.000 2.251 82 N HA -0.050 4.690 4.740 0.001 0.000 0.181 82 N C 1.044 176.472 175.510 -0.136 0.000 1.019 82 N CA 0.842 53.815 53.050 -0.129 0.000 0.862 82 N CB -0.073 38.326 38.487 -0.146 0.000 0.992 82 N HN 0.197 nan 8.380 nan 0.000 0.429 83 K N 1.026 121.354 120.400 -0.120 0.000 2.589 83 K HA -0.089 4.232 4.320 0.001 0.000 0.195 83 K C 0.450 177.001 176.600 -0.081 0.000 1.042 83 K CA 0.771 56.994 56.287 -0.107 0.000 0.940 83 K CB 0.008 32.450 32.500 -0.096 0.000 0.776 83 K HN 0.376 nan 8.250 nan 0.000 0.487 84 E N 0.080 120.233 120.200 -0.078 0.000 2.583 84 E HA 0.118 4.468 4.350 0.001 0.000 0.213 84 E C -0.505 176.064 176.600 -0.052 0.000 0.989 84 E CA -0.223 56.145 56.400 -0.054 0.000 0.991 84 E CB 0.507 30.180 29.700 -0.046 0.000 1.040 84 E HN 0.149 nan 8.360 nan 0.000 0.481 85 L N 2.336 123.512 121.223 -0.078 0.000 2.410 85 L HA 0.129 4.470 4.340 0.001 0.000 0.273 85 L C 0.509 177.371 176.870 -0.014 0.000 1.152 85 L CA 0.074 54.869 54.840 -0.074 0.000 0.855 85 L CB 0.415 42.392 42.059 -0.137 0.000 1.129 85 L HN -0.134 nan 8.230 nan 0.000 0.463 86 K N 2.489 122.899 120.400 0.015 0.000 2.350 86 K HA 0.271 4.591 4.320 0.001 0.000 0.279 86 K C -0.471 176.263 176.600 0.224 0.000 1.027 86 K CA -0.466 55.881 56.287 0.101 0.000 0.969 86 K CB 1.377 33.943 32.500 0.110 0.000 0.954 86 K HN 0.287 nan 8.250 nan 0.000 0.474 87 V N 2.039 122.095 119.914 0.238 0.000 2.785 87 V HA 0.224 4.345 4.120 0.001 0.000 0.300 87 V C 1.050 177.323 176.094 0.297 0.000 1.062 87 V CA 0.087 62.565 62.300 0.297 0.000 1.029 87 V CB 1.539 33.504 31.823 0.236 0.000 1.024 87 V HN 1.079 nan 8.190 nan 0.000 0.477 88 G N 3.207 112.157 108.800 0.250 0.000 2.694 88 G HA2 0.302 4.262 3.960 0.001 0.000 0.212 88 G HA3 0.302 4.262 3.960 0.001 0.000 0.212 88 G C 0.118 175.073 174.900 0.093 0.000 2.030 88 G CA -0.508 44.635 45.100 0.072 0.000 0.731 88 G HN 0.533 nan 8.290 nan 0.000 0.795 89 R N -0.980 119.560 120.500 0.067 0.000 2.573 89 R HA 0.673 5.013 4.340 0.001 0.000 0.272 89 R C -1.333 175.072 176.300 0.175 0.000 1.009 89 R CA -0.438 55.726 56.100 0.107 0.000 1.059 89 R CB 2.218 32.546 30.300 0.047 0.000 1.112 89 R HN 0.171 nan 8.270 nan 0.000 0.517 90 V N 2.685 122.749 119.914 0.250 0.000 2.686 90 V HA 0.355 4.476 4.120 0.001 0.000 0.306 90 V C -1.244 175.032 176.094 0.302 0.000 1.065 90 V CA -0.842 61.620 62.300 0.269 0.000 0.894 90 V CB 1.919 33.955 31.823 0.356 0.000 1.004 90 V HN 0.460 nan 8.190 nan 0.000 0.424 91 L N 5.362 126.707 121.223 0.205 0.000 2.346 91 L HA 0.812 5.153 4.340 0.001 0.000 0.274 91 L C -1.132 175.873 176.870 0.226 0.000 1.007 91 L CA -0.336 54.634 54.840 0.216 0.000 0.818 91 L CB 1.717 43.879 42.059 0.173 0.000 1.284 91 L HN 0.689 nan 8.230 nan 0.000 0.424 92 L N 5.517 126.904 121.223 0.273 0.000 2.438 92 L HA 0.669 5.010 4.340 0.001 0.000 0.270 92 L C -1.734 175.317 176.870 0.302 0.000 0.972 92 L CA -0.297 54.671 54.840 0.213 0.000 0.831 92 L CB 1.251 43.448 42.059 0.230 0.000 1.273 92 L HN 0.848 nan 8.230 nan 0.000 0.405 93 W N 4.487 125.840 121.300 0.089 0.000 3.029 93 W HA 0.645 5.305 4.660 0.001 0.000 0.339 93 W C -2.403 174.207 176.519 0.151 0.000 1.198 93 W CA -1.218 56.184 57.345 0.094 0.000 1.148 93 W CB 1.039 30.529 29.460 0.050 0.000 1.451 93 W HN 0.303 nan 8.180 nan 0.000 0.564 94 L N 1.931 123.341 121.223 0.311 0.000 2.334 94 L HA 0.801 5.141 4.340 0.001 0.000 0.276 94 L C 0.514 177.545 176.870 0.267 0.000 1.014 94 L CA -0.882 54.053 54.840 0.159 0.000 0.815 94 L CB 1.920 44.062 42.059 0.139 0.000 1.268 94 L HN 0.685 nan 8.230 nan 0.000 0.428 95 G N 3.483 112.370 108.800 0.145 0.000 2.533 95 G HA2 0.665 4.625 3.960 0.001 0.000 0.310 95 G HA3 0.665 4.625 3.960 0.001 0.000 0.310 95 G C -0.805 174.160 174.900 0.109 0.000 1.266 95 G CA -0.356 44.867 45.100 0.206 0.000 0.967 95 G HN 0.347 nan 8.290 nan 0.000 0.493 96 L N 2.177 123.467 121.223 0.113 0.000 2.322 96 L HA 0.532 4.873 4.340 0.001 0.000 0.269 96 L C -0.146 176.762 176.870 0.063 0.000 1.012 96 L CA -1.377 53.506 54.840 0.071 0.000 0.815 96 L CB 1.703 43.803 42.059 0.067 0.000 1.295 96 L HN 0.096 nan 8.230 nan 0.000 0.438 97 L N 2.122 123.371 121.223 0.043 0.000 2.461 97 L HA 0.140 4.480 4.340 0.001 0.000 0.272 97 L C -1.240 175.652 176.870 0.038 0.000 1.197 97 L CA -1.165 53.697 54.840 0.038 0.000 0.836 97 L CB 0.305 42.379 42.059 0.025 0.000 1.105 97 L HN 0.375 nan 8.230 nan 0.000 0.477 98 P HA -0.149 nan 4.420 nan 0.000 0.216 98 P C 1.647 178.962 177.300 0.026 0.000 1.150 98 P CA 1.433 64.553 63.100 0.033 0.000 0.843 98 P CB 0.294 32.011 31.700 0.029 0.000 0.787 99 S N -1.113 114.600 115.700 0.021 0.000 2.368 99 S HA -0.076 4.395 4.470 0.001 0.000 0.224 99 S C 1.059 175.667 174.600 0.014 0.000 1.029 99 S CA 0.387 58.597 58.200 0.016 0.000 0.988 99 S CB -1.720 61.487 63.200 0.013 0.000 0.838 99 S HN -0.085 nan 8.310 nan 0.000 0.462 100 V N 3.289 123.212 119.914 0.016 0.000 2.707 100 V HA 0.213 4.333 4.120 0.001 0.000 0.291 100 V C 0.865 176.967 176.094 0.014 0.000 1.002 100 V CA 0.358 62.665 62.300 0.013 0.000 1.200 100 V CB -1.842 29.992 31.823 0.019 0.000 0.854 100 V HN 0.689 nan 8.190 nan 0.000 0.462 101 A N 4.776 127.600 122.820 0.007 0.000 2.269 101 A HA 0.971 5.292 4.320 0.001 0.000 0.319 101 A C 0.739 178.325 177.584 0.003 0.000 1.110 101 A CA 0.250 52.291 52.037 0.007 0.000 0.847 101 A CB 1.127 20.129 19.000 0.004 0.000 1.161 101 A HN 2.133 nan 8.150 nan 0.000 0.497 102 G N -0.365 108.440 108.800 0.007 0.000 2.582 102 G HA2 0.069 4.029 3.960 0.001 0.000 0.222 102 G HA3 0.069 4.029 3.960 0.001 0.000 0.222 102 G C -0.338 174.576 174.900 0.024 0.000 1.311 102 G CA -0.035 45.069 45.100 0.006 0.000 0.915 102 G HN 1.052 nan 8.290 nan 0.000 0.528 103 R N -0.397 120.126 120.500 0.037 0.000 2.494 103 R HA 0.664 5.005 4.340 0.001 0.000 0.305 103 R C -0.453 175.906 176.300 0.098 0.000 0.959 103 R CA -0.945 55.200 56.100 0.075 0.000 0.864 103 R CB 0.743 31.105 30.300 0.104 0.000 1.159 103 R HN 0.492 nan 8.270 nan 0.000 0.446 104 I N 3.471 124.105 120.570 0.107 0.000 2.530 104 I HA 0.448 4.618 4.170 0.001 0.000 0.297 104 I C -0.370 175.856 176.117 0.182 0.000 1.011 104 I CA -0.775 60.605 61.300 0.133 0.000 1.107 104 I CB 1.720 39.777 38.000 0.096 0.000 1.285 104 I HN 0.593 nan 8.210 nan 0.000 0.436 105 K N 3.640 124.191 120.400 0.252 0.000 2.469 105 K HA 0.910 5.230 4.320 0.001 0.000 0.254 105 K C -1.150 175.724 176.600 0.456 0.000 0.939 105 K CA -0.696 55.755 56.287 0.274 0.000 0.812 105 K CB 3.260 35.796 32.500 0.060 0.000 1.301 105 K HN 0.784 nan 8.250 nan 0.000 0.433 106 A N 0.830 123.940 122.820 0.482 0.000 2.594 106 A HA 0.884 5.204 4.320 0.001 0.000 0.291 106 A C -1.277 176.475 177.584 0.279 0.000 1.105 106 A CA -0.695 51.580 52.037 0.396 0.000 0.694 106 A CB 1.044 20.183 19.000 0.230 0.000 1.291 106 A HN 1.054 nan 8.150 nan 0.000 0.410 107 C N -1.451 117.923 119.300 0.123 0.000 3.231 107 C HA 0.747 5.207 4.460 0.001 0.000 0.343 107 C C -1.464 173.577 174.990 0.084 0.000 1.349 107 C CA -0.669 58.423 59.018 0.124 0.000 1.209 107 C CB 0.528 28.240 27.740 -0.046 0.000 1.475 107 C HN 1.091 nan 8.230 nan 0.000 0.460 108 V N 1.713 121.675 119.914 0.080 0.000 2.448 108 V HA 0.917 5.037 4.120 0.001 0.000 0.295 108 V C 0.531 176.635 176.094 0.017 0.000 1.025 108 V CA 0.806 63.056 62.300 -0.083 0.000 0.859 108 V CB 0.975 32.585 31.823 -0.355 0.000 0.988 108 V HN 1.731 nan 8.190 nan 0.000 0.431 109 A N 3.876 126.759 122.820 0.106 0.000 2.581 109 A HA 0.760 5.080 4.320 0.001 0.000 0.290 109 A C -0.770 176.914 177.584 0.166 0.000 1.119 109 A CA -0.828 51.299 52.037 0.150 0.000 0.670 109 A CB 1.147 20.195 19.000 0.079 0.000 1.280 109 A HN 0.695 nan 8.150 nan 0.000 0.425 110 E N 0.851 121.131 120.200 0.134 0.000 2.392 110 E HA 0.234 4.585 4.350 0.001 0.000 0.259 110 E C -0.716 175.976 176.600 0.154 0.000 1.108 110 E CA -0.475 55.989 56.400 0.108 0.000 0.916 110 E CB 0.460 30.207 29.700 0.079 0.000 0.989 110 E HN 0.431 nan 8.360 nan 0.000 0.432 111 K N 1.892 122.368 120.400 0.126 0.000 2.504 111 K HA -0.134 4.186 4.320 0.001 0.000 0.278 111 K C -0.144 176.539 176.600 0.139 0.000 1.025 111 K CA 0.706 57.091 56.287 0.164 0.000 1.093 111 K CB 0.180 32.730 32.500 0.084 0.000 0.873 111 K HN 0.264 nan 8.250 nan 0.000 0.483 112 Q N 1.507 121.415 119.800 0.181 0.000 2.266 112 Q HA 0.398 4.738 4.340 0.001 0.000 0.261 112 Q C 0.352 176.382 176.000 0.049 0.000 0.985 112 Q CA -0.043 55.780 55.803 0.033 0.000 0.873 112 Q CB 1.836 30.471 28.738 -0.170 0.000 1.306 112 Q HN 0.650 nan 8.270 nan 0.000 0.447 113 A N 2.599 125.430 122.820 0.018 0.000 1.930 113 A HA -0.069 4.251 4.320 0.001 0.000 0.217 113 A C 0.395 177.996 177.584 0.028 0.000 1.175 113 A CA 1.197 53.249 52.037 0.025 0.000 0.627 113 A CB 0.071 19.080 19.000 0.014 0.000 0.815 113 A HN 0.564 nan 8.150 nan 0.000 0.443 114 Q N -1.834 117.969 119.800 0.006 0.000 2.339 114 Q HA 0.689 5.029 4.340 0.001 0.000 0.268 114 Q C 0.562 176.548 176.000 -0.022 0.000 1.027 114 Q CA 0.295 56.105 55.803 0.011 0.000 0.759 114 Q CB 1.493 30.235 28.738 0.006 0.000 1.244 114 Q HN 0.289 nan 8.270 nan 0.000 0.464 115 A N 3.774 126.621 122.820 0.044 0.000 1.869 115 A HA -0.263 4.058 4.320 0.001 0.000 0.218 115 A C 1.556 179.136 177.584 -0.007 0.000 1.203 115 A CA 1.930 53.992 52.037 0.042 0.000 0.638 115 A CB -0.509 18.646 19.000 0.259 0.000 0.831 115 A HN 0.867 nan 8.150 nan 0.000 0.450 116 E N -0.569 119.694 120.200 0.105 0.000 2.136 116 E HA -0.326 4.024 4.350 0.001 0.000 0.208 116 E C 2.260 178.931 176.600 0.117 0.000 1.035 116 E CA 1.653 58.135 56.400 0.135 0.000 0.838 116 E CB -0.638 29.106 29.700 0.073 0.000 0.748 116 E HN 0.644 nan 8.360 nan 0.000 0.459 117 A N 1.098 123.921 122.820 0.005 0.000 2.076 117 A HA -0.084 4.236 4.320 0.001 0.000 0.220 117 A C 2.397 179.924 177.584 -0.096 0.000 1.160 117 A CA 1.789 53.808 52.037 -0.029 0.000 0.653 117 A CB -0.468 18.502 19.000 -0.048 0.000 0.801 117 A HN 0.306 nan 8.150 nan 0.000 0.455 118 A N -0.480 122.171 122.820 -0.281 0.000 1.917 118 A HA -0.139 4.182 4.320 0.001 0.000 0.219 118 A C 1.781 179.183 177.584 -0.304 0.000 1.182 118 A CA 1.666 53.417 52.037 -0.476 0.000 0.633 118 A CB -0.890 17.461 19.000 -1.082 0.000 0.819 118 A HN 0.536 nan 8.150 nan 0.000 0.448 119 F N 0.023 119.908 119.950 -0.108 0.000 2.583 119 F HA -0.104 4.424 4.527 0.001 0.000 0.297 119 F C 2.478 178.251 175.800 -0.045 0.000 1.131 119 F CA 1.360 59.330 58.000 -0.049 0.000 1.467 119 F CB -0.212 38.746 39.000 -0.069 0.000 1.097 119 F HN 0.344 nan 8.300 nan 0.000 0.586 120 Q N -0.522 119.326 119.800 0.082 0.000 2.402 120 Q HA 0.028 4.369 4.340 0.001 0.000 0.206 120 Q C 1.846 177.855 176.000 0.015 0.000 0.919 120 Q CA 1.007 56.835 55.803 0.042 0.000 0.923 120 Q CB 0.451 29.201 28.738 0.020 0.000 1.048 120 Q HN 0.489 nan 8.270 nan 0.000 0.515 121 V N -4.537 115.373 119.914 -0.006 0.000 3.548 121 V HA 0.450 4.571 4.120 0.001 0.000 0.279 121 V C 0.751 176.850 176.094 0.007 0.000 1.446 121 V CA -0.150 62.147 62.300 -0.006 0.000 1.023 121 V CB 0.048 31.860 31.823 -0.018 0.000 0.820 121 V HN 0.048 nan 8.190 nan 0.000 0.438 122 A N 1.007 123.830 122.820 0.005 0.000 2.498 122 A HA 0.490 4.810 4.320 0.001 0.000 0.239 122 A C 0.866 178.508 177.584 0.095 0.000 1.068 122 A CA 0.067 52.147 52.037 0.071 0.000 0.766 122 A CB 0.058 19.090 19.000 0.053 0.000 1.003 122 A HN 0.530 nan 8.150 nan 0.000 0.497 123 L N 0.799 122.113 121.223 0.151 0.000 2.599 123 L HA 0.300 4.640 4.340 0.001 0.000 0.230 123 L C 0.896 177.738 176.870 -0.047 0.000 1.141 123 L CA 0.814 55.686 54.840 0.053 0.000 0.877 123 L CB -0.745 41.334 42.059 0.033 0.000 1.009 123 L HN 0.840 nan 8.230 nan 0.000 0.447 124 A N -0.548 122.247 122.820 -0.043 0.000 2.594 124 A HA 0.652 4.972 4.320 0.001 0.000 0.296 124 A C -1.356 176.201 177.584 -0.045 0.000 1.056 124 A CA -0.417 51.489 52.037 -0.220 0.000 0.693 124 A CB 1.485 20.063 19.000 -0.703 0.000 1.278 124 A HN -0.202 nan 8.150 nan 0.000 0.408 125 V N 0.872 120.790 119.914 0.007 0.000 2.686 125 V HA 0.732 4.853 4.120 0.001 0.000 0.306 125 V C 0.422 176.588 176.094 0.121 0.000 1.065 125 V CA -0.211 62.167 62.300 0.130 0.000 0.894 125 V CB 1.799 33.747 31.823 0.208 0.000 1.004 125 V HN 1.751 nan 8.190 nan 0.000 0.424 126 A N 2.837 125.760 122.820 0.171 0.000 2.309 126 A HA 0.644 4.965 4.320 0.001 0.000 0.290 126 A C -0.427 177.257 177.584 0.168 0.000 1.206 126 A CA -0.058 52.073 52.037 0.157 0.000 0.850 126 A CB 0.265 19.375 19.000 0.183 0.000 1.118 126 A HN 0.792 nan 8.150 nan 0.000 0.523 127 D N 2.109 122.584 120.400 0.125 0.000 2.549 127 D HA 0.234 4.875 4.640 0.001 0.000 0.251 127 D C 1.174 177.530 176.300 0.092 0.000 1.153 127 D CA 0.201 54.267 54.000 0.109 0.000 0.861 127 D CB 1.695 42.542 40.800 0.078 0.000 1.207 127 D HN 0.405 nan 8.370 nan 0.000 0.543 128 S N 1.837 117.596 115.700 0.097 0.000 2.469 128 S HA -0.184 4.287 4.470 0.001 0.000 0.238 128 S C 1.614 176.251 174.600 0.062 0.000 0.998 128 S CA 1.344 59.594 58.200 0.084 0.000 0.957 128 S CB -0.272 62.978 63.200 0.083 0.000 0.764 128 S HN 0.387 nan 8.310 nan 0.000 0.514 129 S N 0.498 116.230 115.700 0.054 0.000 2.528 129 S HA 0.215 4.685 4.470 0.001 0.000 0.219 129 S C 0.741 175.360 174.600 0.031 0.000 0.985 129 S CA -0.417 57.806 58.200 0.039 0.000 0.914 129 S CB -0.131 63.089 63.200 0.033 0.000 0.776 129 S HN 0.292 nan 8.310 nan 0.000 0.526 130 K N 1.432 121.853 120.400 0.034 0.000 2.127 130 K HA 0.333 4.653 4.320 0.001 0.000 0.240 130 K C 1.021 177.634 176.600 0.022 0.000 1.024 130 K CA -0.559 55.742 56.287 0.025 0.000 0.918 130 K CB 0.308 32.823 32.500 0.025 0.000 1.108 130 K HN 0.036 nan 8.250 nan 0.000 0.485 131 E N 0.375 120.582 120.200 0.012 0.000 2.072 131 E HA -0.058 4.292 4.350 0.001 0.000 0.191 131 E C 0.194 176.797 176.600 0.005 0.000 0.985 131 E CA 0.981 57.384 56.400 0.005 0.000 0.801 131 E CB 0.162 29.860 29.700 -0.003 0.000 0.750 131 E HN 0.201 nan 8.360 nan 0.000 0.452 132 V N 2.004 121.921 119.914 0.005 0.000 2.334 132 V HA 0.138 4.259 4.120 0.001 0.000 0.281 132 V C 0.170 176.283 176.094 0.032 0.000 1.016 132 V CA -0.441 61.861 62.300 0.003 0.000 0.832 132 V CB 1.769 33.584 31.823 -0.013 0.000 0.999 132 V HN -0.189 nan 8.190 nan 0.000 0.439 133 V N 4.985 124.933 119.914 0.058 0.000 2.096 133 V HA 0.706 4.827 4.120 0.001 0.000 0.259 133 V C 0.607 176.790 176.094 0.148 0.000 1.420 133 V CA 0.328 62.689 62.300 0.103 0.000 1.336 133 V CB -0.232 31.667 31.823 0.127 0.000 1.394 133 V HN 0.994 nan 8.190 nan 0.000 0.494 134 A N 2.595 125.483 122.820 0.113 0.000 2.609 134 A HA 0.980 5.300 4.320 0.001 0.000 0.291 134 A C -0.793 176.835 177.584 0.073 0.000 1.096 134 A CA -0.229 51.894 52.037 0.143 0.000 0.684 134 A CB 1.882 20.948 19.000 0.111 0.000 1.282 134 A HN 1.015 nan 8.150 nan 0.000 0.412 135 A N 0.548 123.410 122.820 0.070 0.000 2.357 135 A HA 0.657 4.978 4.320 0.001 0.000 0.295 135 A C -0.778 176.709 177.584 -0.163 0.000 1.121 135 A CA -0.324 51.659 52.037 -0.091 0.000 0.742 135 A CB 0.755 19.726 19.000 -0.048 0.000 1.181 135 A HN 1.523 nan 8.150 nan 0.000 0.454 136 M N 3.431 122.883 119.600 -0.246 0.000 2.047 136 M HA 0.521 5.001 4.480 0.001 0.000 0.342 136 M C -1.940 174.190 176.300 -0.284 0.000 1.058 136 M CA -0.553 54.654 55.300 -0.155 0.000 0.991 136 M CB -0.249 32.304 32.600 -0.078 0.000 1.474 136 M HN 0.487 nan 8.290 nan 0.000 0.419 137 Y N 4.225 124.551 120.300 0.045 0.000 2.600 137 Y HA 0.251 4.801 4.550 0.001 0.000 0.351 137 Y C 1.571 177.450 175.900 -0.036 0.000 1.042 137 Y CA -0.092 57.996 58.100 -0.018 0.000 1.333 137 Y CB 0.050 38.515 38.460 0.009 0.000 1.172 137 Y HN 0.716 nan 8.280 nan 0.000 0.517 138 T N 0.669 115.222 114.554 -0.002 0.000 2.777 138 T HA -0.129 4.222 4.350 0.001 0.000 0.266 138 T C 0.807 175.498 174.700 -0.015 0.000 1.040 138 T CA 1.801 63.895 62.100 -0.011 0.000 1.141 138 T CB 0.016 68.860 68.868 -0.040 0.000 0.868 138 T HN 0.645 nan 8.240 nan 0.000 0.444 139 D N -0.818 119.554 120.400 -0.047 0.000 2.516 139 D HA 0.317 4.958 4.640 0.001 0.000 0.241 139 D C 1.885 178.098 176.300 -0.145 0.000 1.246 139 D CA 0.254 54.216 54.000 -0.062 0.000 0.808 139 D CB 0.195 40.965 40.800 -0.050 0.000 1.147 139 D HN 0.275 nan 8.370 nan 0.000 0.527 140 A N 0.671 123.322 122.820 -0.283 0.000 1.958 140 A HA -0.166 4.154 4.320 0.001 0.000 0.221 140 A C 1.343 178.440 177.584 -0.812 0.000 1.178 140 A CA 1.393 53.048 52.037 -0.636 0.000 0.642 140 A CB -0.648 17.766 19.000 -0.977 0.000 0.816 140 A HN 0.242 nan 8.150 nan 0.000 0.453 141 F N -1.870 118.112 119.950 0.053 0.000 2.781 141 F HA 0.300 4.827 4.527 0.001 0.000 0.322 141 F C 0.711 176.542 175.800 0.052 0.000 1.108 141 F CA -0.712 57.308 58.000 0.033 0.000 1.179 141 F CB 0.298 39.305 39.000 0.011 0.000 1.072 141 F HN -0.023 nan 8.300 nan 0.000 0.545 142 R N 1.293 121.863 120.500 0.117 0.000 2.484 142 R HA 0.345 4.686 4.340 0.001 0.000 0.293 142 R C 1.227 177.590 176.300 0.104 0.000 1.023 142 R CA 1.478 57.641 56.100 0.104 0.000 1.037 142 R CB 0.146 30.471 30.300 0.041 0.000 0.951 142 R HN 0.528 nan 8.270 nan 0.000 0.418 143 G N 2.300 111.176 108.800 0.127 0.000 2.308 143 G HA2 -0.305 3.656 3.960 0.001 0.000 0.221 143 G HA3 -0.305 3.656 3.960 0.001 0.000 0.221 143 G C 0.263 175.227 174.900 0.107 0.000 1.032 143 G CA 0.021 45.185 45.100 0.107 0.000 0.623 143 G HN 0.941 nan 8.290 nan 0.000 0.506 144 A N 0.128 123.026 122.820 0.129 0.000 2.281 144 A HA 0.742 5.062 4.320 0.001 0.000 0.271 144 A C 0.958 178.601 177.584 0.098 0.000 1.196 144 A CA 1.733 53.838 52.037 0.113 0.000 0.807 144 A CB -0.001 19.088 19.000 0.150 0.000 1.138 144 A HN 2.012 nan 8.150 nan 0.000 0.506 145 T N -2.545 112.046 114.554 0.063 0.000 2.901 145 T HA 0.620 4.970 4.350 0.001 0.000 0.293 145 T C -0.086 174.624 174.700 0.017 0.000 1.084 145 T CA -0.823 61.302 62.100 0.041 0.000 1.008 145 T CB 0.400 69.275 68.868 0.012 0.000 1.170 145 T HN 0.518 nan 8.240 nan 0.000 0.509 146 L N 1.195 122.412 121.223 -0.009 0.000 2.483 146 L HA 0.390 4.731 4.340 0.001 0.000 0.277 146 L C 2.009 178.850 176.870 -0.048 0.000 1.248 146 L CA 1.051 55.872 54.840 -0.032 0.000 0.825 146 L CB -0.529 41.469 42.059 -0.101 0.000 1.096 146 L HN 1.252 nan 8.230 nan 0.000 0.512 147 G N 0.151 108.916 108.800 -0.059 0.000 2.579 147 G HA2 -0.332 3.629 3.960 0.001 0.000 0.222 147 G HA3 -0.332 3.629 3.960 0.001 0.000 0.222 147 G C 0.701 175.571 174.900 -0.050 0.000 1.201 147 G CA 0.438 45.500 45.100 -0.063 0.000 0.710 147 G HN 0.686 nan 8.290 nan 0.000 0.516 148 D N 1.025 121.403 120.400 -0.036 0.000 2.178 148 D HA 0.085 4.726 4.640 0.001 0.000 0.202 148 D C 2.613 178.874 176.300 -0.065 0.000 0.974 148 D CA 0.992 54.973 54.000 -0.032 0.000 0.841 148 D CB -0.256 40.542 40.800 -0.004 0.000 0.953 148 D HN 0.499 nan 8.370 nan 0.000 0.478 149 L N 0.104 121.279 121.223 -0.080 0.000 2.261 149 L HA -0.124 4.217 4.340 0.001 0.000 0.216 149 L C 2.051 178.864 176.870 -0.095 0.000 1.114 149 L CA 0.560 55.323 54.840 -0.128 0.000 0.777 149 L CB -0.390 41.630 42.059 -0.065 0.000 0.910 149 L HN 0.132 nan 8.230 nan 0.000 0.440 150 L N -0.269 120.913 121.223 -0.069 0.000 2.201 150 L HA -0.131 4.209 4.340 0.001 0.000 0.212 150 L C 1.728 178.560 176.870 -0.063 0.000 1.105 150 L CA 0.712 55.513 54.840 -0.064 0.000 0.775 150 L CB -0.397 41.623 42.059 -0.065 0.000 0.913 150 L HN 0.359 nan 8.230 nan 0.000 0.440 151 N N -0.309 118.355 118.700 -0.060 0.000 2.398 151 N HA 0.169 4.909 4.740 0.001 0.000 0.188 151 N C 0.380 175.861 175.510 -0.049 0.000 1.122 151 N CA 0.353 53.377 53.050 -0.044 0.000 0.866 151 N CB 0.464 38.935 38.487 -0.026 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.247 121.415 121.223 -0.090 0.000 2.416 152 L HA 0.376 4.716 4.340 0.001 0.000 0.263 152 L C 0.377 177.173 176.870 -0.123 0.000 1.065 152 L CA -0.645 54.129 54.840 -0.110 0.000 0.798 152 L CB 0.956 42.873 42.059 -0.236 0.000 1.267 152 L HN -0.101 nan 8.230 nan 0.000 0.467 153 Q N 0.639 120.353 119.800 -0.143 0.000 2.456 153 Q HA 0.545 4.885 4.340 0.001 0.000 0.284 153 Q C -1.390 174.406 176.000 -0.339 0.000 1.061 153 Q CA -0.700 54.930 55.803 -0.289 0.000 0.799 153 Q CB 3.316 31.761 28.738 -0.487 0.000 1.445 153 Q HN 0.459 nan 8.270 nan 0.000 0.411 154 I N 2.077 122.413 120.570 -0.389 0.000 2.354 154 I HA 0.287 4.457 4.170 0.001 0.000 0.286 154 I C -1.114 174.796 176.117 -0.345 0.000 1.007 154 I CA -0.582 60.566 61.300 -0.253 0.000 1.167 154 I CB 0.582 38.494 38.000 -0.147 0.000 1.320 154 I HN 0.441 nan 8.210 nan 0.000 0.458 155 Y N 6.532 126.802 120.300 -0.050 0.000 2.313 155 Y HA 0.465 5.015 4.550 0.001 0.000 0.332 155 Y C -0.182 175.818 175.900 0.167 0.000 1.071 155 Y CA -0.617 57.495 58.100 0.021 0.000 1.169 155 Y CB 1.216 39.616 38.460 -0.099 0.000 1.192 155 Y HN 0.375 nan 8.280 nan 0.000 0.487 156 L N 5.648 127.085 121.223 0.356 0.000 2.404 156 L HA 0.433 4.773 4.340 0.001 0.000 0.272 156 L C -1.710 175.377 176.870 0.361 0.000 0.980 156 L CA -1.074 53.970 54.840 0.339 0.000 0.836 156 L CB 0.735 42.886 42.059 0.153 0.000 1.238 156 L HN 0.598 nan 8.230 nan 0.000 0.408 157 Y N 4.607 125.046 120.300 0.231 0.000 2.487 157 Y HA 0.870 5.421 4.550 0.001 0.000 0.337 157 Y C -0.751 175.156 175.900 0.012 0.000 1.076 157 Y CA -0.346 57.788 58.100 0.057 0.000 1.115 157 Y CB 1.901 40.254 38.460 -0.178 0.000 1.235 157 Y HN 0.816 nan 8.280 nan 0.000 0.468 158 A N 2.201 124.482 122.820 -0.899 0.000 2.455 158 A HA 0.430 4.751 4.320 0.001 0.000 0.300 158 A C 0.077 177.089 177.584 -0.954 0.000 1.040 158 A CA -0.165 51.495 52.037 -0.628 0.000 0.697 158 A CB 0.935 19.766 19.000 -0.281 0.000 1.265 158 A HN 1.027 nan 8.150 nan 0.000 0.407 159 S N 0.906 116.328 115.700 -0.462 0.000 2.496 159 S HA 0.132 4.602 4.470 0.001 0.000 0.224 159 S C 0.356 174.866 174.600 -0.150 0.000 0.996 159 S CA 0.858 58.926 58.200 -0.220 0.000 0.927 159 S CB -0.167 63.057 63.200 0.039 0.000 0.774 159 S HN 0.730 nan 8.310 nan 0.000 0.524 160 E N 0.086 120.197 120.200 -0.147 0.000 2.416 160 E HA 0.660 5.011 4.350 0.001 0.000 0.273 160 E C -1.118 175.424 176.600 -0.096 0.000 0.935 160 E CA -1.143 55.202 56.400 -0.091 0.000 0.784 160 E CB 1.856 31.526 29.700 -0.050 0.000 1.301 160 E HN 0.239 nan 8.360 nan 0.000 0.454 161 A N 0.997 123.778 122.820 -0.066 0.000 2.540 161 A HA 0.319 4.639 4.320 0.001 0.000 0.239 161 A C -0.291 177.265 177.584 -0.047 0.000 1.061 161 A CA 0.066 52.070 52.037 -0.055 0.000 0.758 161 A CB 0.052 19.029 19.000 -0.037 0.000 0.991 161 A HN 0.246 nan 8.150 nan 0.000 0.502 162 V N 5.756 125.643 119.914 -0.046 0.000 2.569 162 V HA 0.319 4.439 4.120 0.001 0.000 0.301 162 V C -2.289 173.791 176.094 -0.024 0.000 1.044 162 V CA -1.345 60.935 62.300 -0.033 0.000 0.874 162 V CB 1.855 33.656 31.823 -0.037 0.000 1.002 162 V HN 0.824 nan 8.190 nan 0.000 0.424 163 P HA 0.162 nan 4.420 nan 0.000 0.270 163 P C -0.302 176.990 177.300 -0.013 0.000 1.221 163 P CA 0.159 63.251 63.100 -0.013 0.000 0.788 163 P CB 0.494 32.188 31.700 -0.009 0.000 0.904 164 A N 1.805 124.617 122.820 -0.012 0.000 2.332 164 A HA 0.319 4.640 4.320 0.001 0.000 0.258 164 A C 0.626 178.202 177.584 -0.013 0.000 1.087 164 A CA -0.082 51.947 52.037 -0.014 0.000 0.802 164 A CB -0.146 18.846 19.000 -0.013 0.000 1.042 164 A HN 0.608 nan 8.150 nan 0.000 0.489 165 K N -1.416 118.974 120.400 -0.018 0.000 3.529 165 K HA -0.251 4.069 4.320 0.001 0.000 0.313 165 K C 1.049 177.639 176.600 -0.016 0.000 1.316 165 K CA 1.566 57.841 56.287 -0.019 0.000 0.988 165 K CB -2.380 30.112 32.500 -0.014 0.000 1.252 165 K HN 1.248 nan 8.250 nan 0.000 0.438 166 A N 0.485 123.298 122.820 -0.012 0.000 2.206 166 A HA 0.234 4.554 4.320 0.001 0.000 0.211 166 A C 0.720 178.302 177.584 -0.004 0.000 1.158 166 A CA 0.877 52.911 52.037 -0.005 0.000 0.761 166 A CB 0.489 19.487 19.000 -0.004 0.000 0.801 166 A HN 0.037 nan 8.150 nan 0.000 0.473 167 V N 0.466 120.369 119.914 -0.018 0.000 2.623 167 V HA 0.339 4.459 4.120 0.001 0.000 0.304 167 V C -0.917 175.135 176.094 -0.070 0.000 1.054 167 V CA -0.607 61.679 62.300 -0.023 0.000 0.882 167 V CB 1.916 33.733 31.823 -0.010 0.000 1.002 167 V HN 0.005 nan 8.190 nan 0.000 0.424 168 V N 5.632 125.479 119.914 -0.112 0.000 2.398 168 V HA 0.447 4.567 4.120 0.001 0.000 0.286 168 V C -0.119 175.744 176.094 -0.386 0.000 1.026 168 V CA -0.632 61.515 62.300 -0.255 0.000 0.868 168 V CB 1.911 33.545 31.823 -0.315 0.000 0.982 168 V HN 0.592 nan 8.190 nan 0.000 0.443 169 V N 5.393 125.073 119.914 -0.389 0.000 2.333 169 V HA 0.345 4.465 4.120 0.001 0.000 0.274 169 V C 0.025 175.773 176.094 -0.577 0.000 1.028 169 V CA -0.628 61.447 62.300 -0.374 0.000 0.851 169 V CB 0.486 32.189 31.823 -0.200 0.000 1.000 169 V HN 0.775 nan 8.190 nan 0.000 0.456 170 H N 4.917 123.615 119.070 -0.619 0.000 2.527 170 H HA 0.498 5.055 4.556 0.001 0.000 0.321 170 H C -0.675 174.312 175.328 -0.569 0.000 1.087 170 H CA -0.497 55.085 56.048 -0.776 0.000 1.337 170 H CB 2.226 30.991 29.762 -1.663 0.000 1.440 170 H HN 0.372 nan 8.280 nan 0.000 0.490 171 L N 3.150 124.105 121.223 -0.447 0.000 2.385 171 L HA 0.290 4.630 4.340 0.001 0.000 0.273 171 L C -0.535 176.026 176.870 -0.516 0.000 0.990 171 L CA -0.329 54.202 54.840 -0.516 0.000 0.821 171 L CB 1.739 43.297 42.059 -0.835 0.000 1.279 171 L HN 0.607 nan 8.230 nan 0.000 0.412 172 E N 4.189 124.247 120.200 -0.236 0.000 2.216 172 E HA 0.522 4.873 4.350 0.001 0.000 0.260 172 E C -1.464 175.105 176.600 -0.052 0.000 0.880 172 E CA -0.643 55.695 56.400 -0.103 0.000 0.765 172 E CB 2.426 32.173 29.700 0.078 0.000 1.174 172 E HN 0.308 nan 8.360 nan 0.000 0.417 173 V N 2.851 122.757 119.914 -0.013 0.000 2.417 173 V HA 0.204 4.324 4.120 0.001 0.000 0.291 173 V C 0.006 176.195 176.094 0.159 0.000 1.024 173 V CA -0.749 61.623 62.300 0.119 0.000 0.861 173 V CB 1.575 33.533 31.823 0.226 0.000 0.985 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.281 125.561 120.200 0.133 0.000 2.167 174 E HA 0.487 4.838 4.350 0.001 0.000 0.284 174 E C -0.869 175.873 176.600 0.237 0.000 1.016 174 E CA -0.379 56.075 56.400 0.089 0.000 0.817 174 E CB 0.663 30.399 29.700 0.061 0.000 1.080 174 E HN 0.974 nan 8.360 nan 0.000 0.397 175 H N 0.297 119.558 119.070 0.317 0.000 2.977 175 H HA 0.400 4.956 4.556 0.001 0.000 0.350 175 H C -0.995 174.377 175.328 0.073 0.000 1.238 175 H CA -1.012 55.212 56.048 0.293 0.000 1.124 175 H CB 0.309 30.159 29.762 0.146 0.000 1.866 175 H HN 0.152 nan 8.280 nan 0.000 0.550 176 V N 1.535 121.393 119.914 -0.093 0.000 2.673 176 V HA 0.015 4.136 4.120 0.001 0.000 0.303 176 V C 1.047 177.123 176.094 -0.030 0.000 1.046 176 V CA 0.025 62.024 62.300 -0.501 0.000 1.126 176 V CB 0.139 31.693 31.823 -0.448 0.000 0.934 176 V HN 0.706 nan 8.190 nan 0.000 0.487 177 R N 6.685 127.108 120.500 -0.129 0.000 2.449 177 R HA 0.165 4.506 4.340 0.001 0.000 0.296 177 R C -2.040 174.192 176.300 -0.113 0.000 1.047 177 R CA -1.138 54.934 56.100 -0.048 0.000 1.018 177 R CB 0.513 30.770 30.300 -0.071 0.000 0.962 177 R HN 0.575 nan 8.270 nan 0.000 0.428 178 P HA 0.031 nan 4.420 nan 0.000 0.272 178 P C -0.841 176.193 177.300 -0.444 0.000 1.223 178 P CA -0.233 62.745 63.100 -0.204 0.000 0.784 178 P CB 0.941 32.559 31.700 -0.135 0.000 0.923 179 T N -0.502 113.807 114.554 -0.408 0.000 2.928 179 T HA 0.638 4.988 4.350 0.001 0.000 0.284 179 T C 0.038 174.434 174.700 -0.507 0.000 1.008 179 T CA -0.505 61.251 62.100 -0.574 0.000 1.057 179 T CB 0.302 69.021 68.868 -0.249 0.000 1.018 179 T HN 0.239 nan 8.240 nan 0.000 0.493 180 F N -0.722 119.219 119.950 -0.015 0.000 2.523 180 F HA 0.591 5.119 4.527 0.001 0.000 0.329 180 F C 0.229 176.008 175.800 -0.035 0.000 1.061 180 F CA -2.142 55.842 58.000 -0.027 0.000 0.967 180 F CB 0.165 39.141 39.000 -0.040 0.000 1.218 180 F HN 0.378 nan 8.300 nan 0.000 0.480 181 D N 1.001 121.512 120.400 0.184 0.000 2.383 181 D HA 0.078 4.719 4.640 0.001 0.000 0.252 181 D C 0.029 176.320 176.300 -0.015 0.000 1.166 181 D CA 0.399 54.451 54.000 0.087 0.000 0.879 181 D CB 0.643 41.470 40.800 0.044 0.000 1.164 181 D HN 0.501 nan 8.370 nan 0.000 0.462 182 D N 2.804 123.155 120.400 -0.082 0.000 2.398 182 D HA 0.072 4.713 4.640 0.001 0.000 0.210 182 D C -0.269 175.595 176.300 -0.728 0.000 1.094 182 D CA 0.093 53.843 54.000 -0.418 0.000 0.839 182 D CB 0.371 40.836 40.800 -0.558 0.000 0.963 182 D HN 0.281 nan 8.370 nan 0.000 0.506 183 F N -0.444 119.453 119.950 -0.087 0.000 2.577 183 F HA 0.411 4.939 4.527 0.001 0.000 0.318 183 F C 0.265 176.003 175.800 -0.103 0.000 1.065 183 F CA -1.157 56.808 58.000 -0.058 0.000 0.929 183 F CB 1.246 40.261 39.000 0.025 0.000 1.237 183 F HN -0.326 nan 8.300 nan 0.000 0.468 184 F N 0.189 120.276 119.950 0.229 0.000 2.375 184 F HA 0.363 4.891 4.527 0.001 0.000 0.313 184 F C 1.000 176.889 175.800 0.148 0.000 1.176 184 F CA -0.296 57.792 58.000 0.147 0.000 1.142 184 F CB 0.788 39.860 39.000 0.119 0.000 1.275 184 F HN 0.278 nan 8.300 nan 0.000 0.544 185 T N 3.571 118.333 114.554 0.346 0.000 2.916 185 T HA 0.108 4.459 4.350 0.001 0.000 0.303 185 T C -2.101 172.721 174.700 0.203 0.000 1.025 185 T CA -0.761 61.463 62.100 0.207 0.000 1.142 185 T CB 0.411 69.371 68.868 0.154 0.000 0.947 185 T HN 0.262 nan 8.240 nan 0.000 0.544 186 P HA 0.118 nan 4.420 nan 0.000 0.230 186 P C 1.090 178.443 177.300 0.088 0.000 1.791 186 P CA -0.157 63.018 63.100 0.124 0.000 1.020 186 P CB -0.331 31.414 31.700 0.074 0.000 1.977 187 V N -1.686 118.285 119.914 0.095 0.000 2.548 187 V HA -0.089 4.032 4.120 0.001 0.000 0.249 187 V C 1.026 177.040 176.094 -0.134 0.000 1.055 187 V CA 0.803 63.091 62.300 -0.020 0.000 1.065 187 V CB -1.808 29.984 31.823 -0.051 0.000 0.681 187 V HN 0.068 nan 8.190 nan 0.000 0.462 188 Y N 3.537 123.838 120.300 0.002 0.000 2.889 188 Y HA 0.437 4.987 4.550 0.001 0.000 0.367 188 Y C 0.908 176.808 175.900 0.001 0.000 1.197 188 Y CA -0.429 57.667 58.100 -0.005 0.000 1.993 188 Y CB -0.983 37.468 38.460 -0.015 0.000 2.112 188 Y HN 0.358 nan 8.280 nan 0.000 0.413 189 R N 0.000 120.497 120.500 -0.004 0.000 2.786 189 R HA 0.000 4.341 4.340 0.001 0.000 0.208 189 R CA 0.000 56.106 56.100 0.010 0.000 0.921 189 R CB 0.000 30.315 30.300 0.025 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535