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_M DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.577 177.584 -0.012 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 36 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 37 A N 1.385 124.198 122.820 -0.012 0.000 2.337 37 A HA 0.992 5.312 4.320 0.000 0.000 0.329 37 A C 0.771 178.346 177.584 -0.015 0.000 1.146 37 A CA 0.131 52.160 52.037 -0.013 0.000 0.800 37 A CB 0.936 19.929 19.000 -0.011 0.000 1.220 37 A HN 2.891 nan 8.150 nan 0.000 0.472 38 G N 2.292 111.082 108.800 -0.017 0.000 3.391 38 G HA2 -0.056 3.904 3.960 0.000 0.000 0.675 38 G HA3 -0.056 3.904 3.960 0.000 0.000 0.675 38 G C 0.337 175.223 174.900 -0.022 0.000 0.899 38 G CA 0.044 45.133 45.100 -0.019 0.000 0.755 38 G HN 1.581 nan 8.290 nan 0.000 0.475 39 Q N 1.668 121.452 119.800 -0.026 0.000 2.658 39 Q HA -0.040 4.300 4.340 0.000 0.000 0.219 39 Q C 1.646 177.626 176.000 -0.034 0.000 0.966 39 Q CA 1.388 57.172 55.803 -0.032 0.000 0.988 39 Q CB -0.786 27.930 28.738 -0.037 0.000 0.999 39 Q HN 1.534 nan 8.270 nan 0.000 0.591 40 G N 0.642 109.425 108.800 -0.028 0.000 3.028 40 G HA2 -0.060 3.900 3.960 0.000 0.000 0.205 40 G HA3 -0.060 3.900 3.960 0.000 0.000 0.205 40 G C -0.013 174.870 174.900 -0.029 0.000 1.182 40 G CA -0.244 44.839 45.100 -0.028 0.000 0.860 40 G HN 0.296 nan 8.290 nan 0.000 0.507 41 K N -0.276 120.105 120.400 -0.030 0.000 2.371 41 K HA 0.666 4.986 4.320 0.000 0.000 0.251 41 K C -0.321 176.257 176.600 -0.037 0.000 0.934 41 K CA -0.783 55.487 56.287 -0.029 0.000 0.798 41 K CB 2.460 34.946 32.500 -0.023 0.000 1.204 41 K HN 0.042 nan 8.250 nan 0.000 0.427 42 A N 1.682 124.481 122.820 -0.036 0.000 2.252 42 A HA 0.482 4.802 4.320 0.000 0.000 0.305 42 A C -0.446 177.117 177.584 -0.035 0.000 1.097 42 A CA -0.618 51.393 52.037 -0.044 0.000 0.849 42 A CB 0.302 19.275 19.000 -0.045 0.000 1.142 42 A HN 0.758 nan 8.150 nan 0.000 0.499 43 I N 0.168 120.715 120.570 -0.038 0.000 2.452 43 I HA 0.324 4.494 4.170 0.000 0.000 0.287 43 I C 0.278 176.381 176.117 -0.022 0.000 1.079 43 I CA 0.054 61.336 61.300 -0.031 0.000 1.387 43 I CB 0.154 38.134 38.000 -0.034 0.000 1.404 43 I HN 0.581 nan 8.210 nan 0.000 0.522 44 K N 6.248 126.637 120.400 -0.019 0.000 2.144 44 K HA 0.711 5.031 4.320 0.000 0.000 0.270 44 K C -0.312 176.278 176.600 -0.016 0.000 1.005 44 K CA -0.609 55.671 56.287 -0.012 0.000 0.932 44 K CB 1.038 33.534 32.500 -0.007 0.000 1.021 44 K HN 0.846 nan 8.250 nan 0.000 0.462 45 A N 4.285 127.102 122.820 -0.005 0.000 2.407 45 A HA 0.243 4.563 4.320 0.000 0.000 0.248 45 A C 0.479 178.056 177.584 -0.011 0.000 1.082 45 A CA -0.595 51.436 52.037 -0.010 0.000 0.785 45 A CB -0.244 18.771 19.000 0.025 0.000 1.020 45 A HN 0.829 nan 8.150 nan 0.000 0.489 46 I N -0.168 120.363 120.570 -0.064 0.000 3.004 46 I HA 0.506 4.676 4.170 0.000 0.000 0.287 46 I C 0.734 176.894 176.117 0.072 0.000 1.144 46 I CA -0.578 60.690 61.300 -0.052 0.000 1.353 46 I CB 0.609 38.505 38.000 -0.174 0.000 1.417 46 I HN 0.719 nan 8.210 nan 0.000 0.602 47 A N 3.713 126.586 122.820 0.089 0.000 2.566 47 A HA 0.381 4.701 4.320 0.000 0.000 0.245 47 A C 1.332 179.061 177.584 0.241 0.000 1.056 47 A CA 0.609 52.726 52.037 0.132 0.000 0.757 47 A CB -0.977 18.076 19.000 0.089 0.000 0.979 47 A HN 1.821 nan 8.150 nan 0.000 0.508 48 G N 0.992 109.897 108.800 0.175 0.000 2.213 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 48 G C -0.022 174.888 174.900 0.016 0.000 0.991 48 G CA 0.560 45.717 45.100 0.094 0.000 0.629 48 G HN 0.845 nan 8.290 nan 0.000 0.517 49 Y N 1.192 121.490 120.300 -0.004 0.000 2.567 49 Y HA 0.734 5.284 4.550 0.000 0.000 0.333 49 Y C 0.772 176.634 175.900 -0.063 0.000 1.106 49 Y CA -0.537 57.545 58.100 -0.030 0.000 1.157 49 Y CB 2.123 40.567 38.460 -0.026 0.000 1.277 49 Y HN 0.544 nan 8.280 nan 0.000 0.490 50 S N 0.243 115.947 115.700 0.006 0.000 2.685 50 S HA 0.800 5.270 4.470 0.000 0.000 0.282 50 S C -1.376 173.112 174.600 -0.186 0.000 1.159 50 S CA -0.907 57.257 58.200 -0.060 0.000 0.833 50 S CB 1.568 64.741 63.200 -0.044 0.000 1.151 50 S HN 0.472 nan 8.310 nan 0.000 0.485 51 I N 1.696 122.212 120.570 -0.090 0.000 2.389 51 I HA 0.401 4.571 4.170 0.000 0.000 0.288 51 I C -0.466 175.675 176.117 0.040 0.000 0.999 51 I CA -0.465 60.801 61.300 -0.056 0.000 1.129 51 I CB 2.102 40.109 38.000 0.012 0.000 1.288 51 I HN 0.575 nan 8.210 nan 0.000 0.444 52 S N 6.182 121.963 115.700 0.134 0.000 2.462 52 S HA 0.522 4.992 4.470 0.000 0.000 0.294 52 S C -0.503 174.285 174.600 0.313 0.000 1.144 52 S CA -0.822 57.574 58.200 0.326 0.000 1.088 52 S CB 1.148 64.696 63.200 0.581 0.000 1.009 52 S HN 0.437 nan 8.310 nan 0.000 0.484 53 K N 1.871 122.460 120.400 0.315 0.000 2.371 53 K HA 0.689 5.009 4.320 0.000 0.000 0.251 53 K C -1.164 175.670 176.600 0.391 0.000 0.934 53 K CA -0.834 55.585 56.287 0.220 0.000 0.798 53 K CB 2.061 34.666 32.500 0.176 0.000 1.204 53 K HN 0.760 nan 8.250 nan 0.000 0.427 54 W N 0.738 122.083 121.300 0.076 0.000 2.989 54 W HA 0.382 5.042 4.660 0.000 0.000 0.344 54 W C -1.470 175.035 176.519 -0.023 0.000 1.233 54 W CA -0.786 56.580 57.345 0.035 0.000 1.187 54 W CB 0.533 30.003 29.460 0.016 0.000 1.443 54 W HN 0.652 nan 8.180 nan 0.000 0.573 55 E N 1.535 121.859 120.200 0.206 0.000 2.404 55 E HA 0.888 5.238 4.350 0.000 0.000 0.264 55 E C -1.364 175.249 176.600 0.021 0.000 0.946 55 E CA -1.581 54.770 56.400 -0.082 0.000 0.806 55 E CB 2.279 31.801 29.700 -0.296 0.000 1.334 55 E HN 0.978 nan 8.360 nan 0.000 0.429 56 A N 0.651 123.399 122.820 -0.121 0.000 2.488 56 A HA 0.488 4.808 4.320 0.000 0.000 0.295 56 A C -1.006 176.511 177.584 -0.113 0.000 1.045 56 A CA -0.673 51.328 52.037 -0.059 0.000 0.703 56 A CB 2.033 21.023 19.000 -0.018 0.000 1.271 56 A HN 0.382 nan 8.150 nan 0.000 0.400 57 S N 0.904 116.558 115.700 -0.076 0.000 2.562 57 S HA 0.592 5.062 4.470 0.000 0.000 0.275 57 S C 0.883 175.449 174.600 -0.056 0.000 1.281 57 S CA 0.283 58.439 58.200 -0.074 0.000 1.045 57 S CB 0.475 63.644 63.200 -0.051 0.000 0.962 57 S HN 1.723 nan 8.310 nan 0.000 0.503 58 S N 3.548 119.217 115.700 -0.052 0.000 2.624 58 S HA 0.373 4.843 4.470 0.000 0.000 0.263 58 S C -0.644 173.940 174.600 -0.026 0.000 1.287 58 S CA -0.573 57.606 58.200 -0.035 0.000 0.990 58 S CB 0.419 63.603 63.200 -0.026 0.000 0.950 58 S HN 0.706 nan 8.310 nan 0.000 0.561 59 D N 0.525 120.914 120.400 -0.019 0.000 2.269 59 D HA 0.542 5.182 4.640 0.000 0.000 0.244 59 D C 0.215 176.507 176.300 -0.013 0.000 0.992 59 D CA -0.313 53.678 54.000 -0.016 0.000 0.894 59 D CB 1.724 42.516 40.800 -0.014 0.000 1.248 59 D HN 0.876 nan 8.370 nan 0.000 0.468 60 A N 1.243 124.055 122.820 -0.013 0.000 2.615 60 A HA 0.198 4.518 4.320 0.000 0.000 0.230 60 A C 0.125 177.699 177.584 -0.016 0.000 1.062 60 A CA 0.427 52.455 52.037 -0.015 0.000 0.758 60 A CB 0.052 19.044 19.000 -0.013 0.000 0.995 60 A HN 0.621 nan 8.150 nan 0.000 0.511 61 I N 1.417 121.971 120.570 -0.026 0.000 2.571 61 I HA 0.445 4.615 4.170 0.000 0.000 0.289 61 I C 0.244 176.328 176.117 -0.054 0.000 1.115 61 I CA -0.330 60.948 61.300 -0.035 0.000 1.045 61 I CB 2.055 40.031 38.000 -0.040 0.000 1.238 61 I HN 0.878 nan 8.210 nan 0.000 0.424 62 T N 4.126 118.650 114.554 -0.051 0.000 2.904 62 T HA 0.671 5.021 4.350 0.000 0.000 0.290 62 T C 0.609 175.252 174.700 -0.095 0.000 1.018 62 T CA -0.335 61.730 62.100 -0.057 0.000 1.075 62 T CB 1.406 70.254 68.868 -0.033 0.000 0.986 62 T HN 0.864 nan 8.240 nan 0.000 0.523 63 A N 2.806 125.571 122.820 -0.091 0.000 2.603 63 A HA 0.244 4.564 4.320 0.000 0.000 0.235 63 A C 1.327 178.829 177.584 -0.137 0.000 1.035 63 A CA -0.011 51.953 52.037 -0.122 0.000 0.755 63 A CB -0.472 18.485 19.000 -0.072 0.000 0.954 63 A HN 0.996 nan 8.150 nan 0.000 0.511 64 K N -1.568 118.686 120.400 -0.243 0.000 3.445 64 K HA -0.263 4.057 4.320 0.000 0.000 0.316 64 K C 0.563 177.122 176.600 -0.068 0.000 1.278 64 K CA 1.524 57.723 56.287 -0.146 0.000 0.976 64 K CB -2.794 29.726 32.500 0.033 0.000 1.238 64 K HN 1.565 nan 8.250 nan 0.000 0.430 65 A N 0.814 123.554 122.820 -0.134 0.000 2.296 65 A HA 0.547 4.867 4.320 0.000 0.000 0.264 65 A C 0.240 177.849 177.584 0.042 0.000 1.097 65 A CA 0.353 52.380 52.037 -0.017 0.000 0.811 65 A CB 0.564 19.549 19.000 -0.024 0.000 1.072 65 A HN 0.159 nan 8.150 nan 0.000 0.495 66 T N 2.272 116.911 114.554 0.142 0.000 3.089 66 T HA 0.274 4.624 4.350 0.000 0.000 0.340 66 T C -0.652 174.180 174.700 0.221 0.000 1.008 66 T CA -0.589 61.663 62.100 0.253 0.000 1.096 66 T CB 0.105 69.193 68.868 0.366 0.000 1.024 66 T HN 0.650 nan 8.240 nan 0.000 0.477 67 N N 1.851 120.647 118.700 0.160 0.000 2.399 67 N HA 0.608 5.348 4.740 0.000 0.000 0.250 67 N C -0.103 175.467 175.510 0.101 0.000 1.272 67 N CA -0.552 52.559 53.050 0.102 0.000 0.928 67 N CB 0.529 39.045 38.487 0.049 0.000 1.158 67 N HN 0.732 nan 8.380 nan 0.000 0.463 68 A N 1.119 123.937 122.820 -0.003 0.000 2.984 68 A HA 0.303 4.623 4.320 0.000 0.000 0.320 68 A C 0.071 177.532 177.584 -0.205 0.000 1.142 68 A CA -0.740 51.176 52.037 -0.202 0.000 0.772 68 A CB -0.232 18.648 19.000 -0.200 0.000 1.195 68 A HN 0.616 nan 8.150 nan 0.000 0.459 69 M N 0.664 120.159 119.600 -0.175 0.000 2.202 69 M HA 0.625 5.105 4.480 0.000 0.000 0.316 69 M C 0.139 176.340 176.300 -0.166 0.000 1.138 69 M CA -0.047 55.175 55.300 -0.129 0.000 1.151 69 M CB 0.598 33.147 32.600 -0.085 0.000 1.422 69 M HN 0.536 nan 8.290 nan 0.000 0.471 70 S N 0.705 116.338 115.700 -0.110 0.000 2.621 70 S HA 0.718 5.188 4.470 0.000 0.000 0.302 70 S C -0.415 174.155 174.600 -0.051 0.000 1.093 70 S CA -0.975 57.164 58.200 -0.102 0.000 1.017 70 S CB 1.341 64.490 63.200 -0.084 0.000 1.077 70 S HN 0.547 nan 8.310 nan 0.000 0.517 71 I N 2.134 122.681 120.570 -0.039 0.000 2.556 71 I HA 0.242 4.412 4.170 0.000 0.000 0.284 71 I C 0.366 176.500 176.117 0.028 0.000 1.114 71 I CA 0.705 62.033 61.300 0.047 0.000 1.418 71 I CB 0.582 38.607 38.000 0.042 0.000 1.394 71 I HN 0.701 nan 8.210 nan 0.000 0.552 72 T N 7.228 121.812 114.554 0.050 0.000 2.864 72 T HA 0.482 4.832 4.350 0.000 0.000 0.299 72 T C -0.169 174.316 174.700 -0.359 0.000 1.011 72 T CA -0.639 61.393 62.100 -0.113 0.000 0.975 72 T CB 0.562 69.364 68.868 -0.110 0.000 0.962 72 T HN 0.078 nan 8.240 nan 0.000 0.448 73 L N 4.740 125.728 121.223 -0.392 0.000 2.483 73 L HA 0.313 4.653 4.340 0.000 0.000 0.276 73 L C -1.920 174.546 176.870 -0.673 0.000 1.213 73 L CA -1.371 53.067 54.840 -0.671 0.000 0.843 73 L CB -0.462 41.357 42.059 -0.401 0.000 1.107 73 L HN 0.377 nan 8.230 nan 0.000 0.487 74 P HA 0.039 nan 4.420 nan 0.000 0.271 74 P C 0.643 177.797 177.300 -0.244 0.000 1.218 74 P CA -0.232 62.593 63.100 -0.459 0.000 0.780 74 P CB 0.417 31.890 31.700 -0.378 0.000 0.901 75 H N 2.595 121.546 119.070 -0.198 0.000 2.325 75 H HA -0.223 4.333 4.556 0.000 0.000 0.293 75 H C 0.993 176.252 175.328 -0.116 0.000 1.106 75 H CA 2.370 58.336 56.048 -0.137 0.000 1.247 75 H CB -0.045 29.661 29.762 -0.094 0.000 1.359 75 H HN 0.444 nan 8.280 nan 0.000 0.488 76 E N 0.400 120.656 120.200 0.093 0.000 2.267 76 E HA -0.114 4.236 4.350 0.000 0.000 0.197 76 E C 2.189 178.758 176.600 -0.050 0.000 0.998 76 E CA 0.822 57.254 56.400 0.053 0.000 0.830 76 E CB -0.214 29.512 29.700 0.045 0.000 0.751 76 E HN 0.498 nan 8.360 nan 0.000 0.491 77 L N -0.098 121.048 121.223 -0.128 0.000 2.640 77 L HA 0.170 4.510 4.340 0.000 0.000 0.230 77 L C 1.269 178.017 176.870 -0.203 0.000 1.123 77 L CA 0.013 54.747 54.840 -0.177 0.000 0.900 77 L CB 0.292 42.217 42.059 -0.222 0.000 1.146 77 L HN -0.010 nan 8.230 nan 0.000 0.484 78 S N -0.449 115.109 115.700 -0.236 0.000 2.522 78 S HA -0.021 4.449 4.470 0.000 0.000 0.227 78 S C 1.184 175.664 174.600 -0.199 0.000 0.986 78 S CA 0.212 58.260 58.200 -0.253 0.000 0.929 78 S CB -0.111 62.868 63.200 -0.368 0.000 0.769 78 S HN 0.574 nan 8.310 nan 0.000 0.529 79 S N 1.403 117.006 115.700 -0.162 0.000 2.580 79 S HA 0.182 4.652 4.470 0.000 0.000 0.266 79 S C 0.881 175.422 174.600 -0.099 0.000 1.354 79 S CA -0.411 57.721 58.200 -0.113 0.000 1.008 79 S CB 0.652 63.805 63.200 -0.078 0.000 0.898 79 S HN 0.081 nan 8.310 nan 0.000 0.555 80 E N 0.909 121.063 120.200 -0.077 0.000 2.072 80 E HA -0.050 4.300 4.350 0.000 0.000 0.191 80 E C 1.875 178.436 176.600 -0.064 0.000 0.985 80 E CA 1.235 57.595 56.400 -0.067 0.000 0.801 80 E CB -0.285 29.384 29.700 -0.051 0.000 0.750 80 E HN 0.757 nan 8.360 nan 0.000 0.452 81 K N 0.601 120.965 120.400 -0.060 0.000 2.103 81 K HA -0.114 4.206 4.320 0.000 0.000 0.207 81 K C 1.476 178.030 176.600 -0.077 0.000 1.048 81 K CA 1.580 57.832 56.287 -0.059 0.000 0.930 81 K CB -0.115 32.355 32.500 -0.050 0.000 0.716 81 K HN 0.064 nan 8.250 nan 0.000 0.444 82 N N 0.364 119.007 118.700 -0.094 0.000 2.251 82 N HA -0.046 4.694 4.740 0.000 0.000 0.181 82 N C 1.000 176.431 175.510 -0.131 0.000 1.019 82 N CA 0.819 53.794 53.050 -0.125 0.000 0.862 82 N CB -0.065 38.336 38.487 -0.143 0.000 0.992 82 N HN 0.193 nan 8.380 nan 0.000 0.429 83 K N 1.038 121.368 120.400 -0.116 0.000 2.589 83 K HA -0.088 4.232 4.320 0.000 0.000 0.195 83 K C 0.403 176.956 176.600 -0.078 0.000 1.042 83 K CA 0.759 56.984 56.287 -0.104 0.000 0.940 83 K CB 0.001 32.445 32.500 -0.094 0.000 0.776 83 K HN 0.374 nan 8.250 nan 0.000 0.487 84 E N 0.060 120.215 120.200 -0.075 0.000 2.583 84 E HA 0.120 4.470 4.350 0.000 0.000 0.213 84 E C -0.534 176.036 176.600 -0.050 0.000 0.989 84 E CA -0.220 56.149 56.400 -0.052 0.000 0.991 84 E CB 0.524 30.198 29.700 -0.044 0.000 1.040 84 E HN 0.143 nan 8.360 nan 0.000 0.481 85 L N 2.277 123.454 121.223 -0.076 0.000 2.410 85 L HA 0.139 4.479 4.340 0.000 0.000 0.273 85 L C 0.516 177.381 176.870 -0.009 0.000 1.152 85 L CA 0.045 54.842 54.840 -0.072 0.000 0.855 85 L CB 0.430 42.408 42.059 -0.134 0.000 1.129 85 L HN -0.141 nan 8.230 nan 0.000 0.463 86 K N 2.459 122.872 120.400 0.021 0.000 2.350 86 K HA 0.271 4.591 4.320 0.000 0.000 0.279 86 K C -0.509 176.233 176.600 0.238 0.000 1.027 86 K CA -0.451 55.901 56.287 0.108 0.000 0.969 86 K CB 1.381 33.950 32.500 0.115 0.000 0.954 86 K HN 0.285 nan 8.250 nan 0.000 0.474 87 V N 2.152 122.211 119.914 0.242 0.000 2.785 87 V HA 0.219 4.339 4.120 0.000 0.000 0.300 87 V C 1.049 177.316 176.094 0.288 0.000 1.062 87 V CA 0.069 62.545 62.300 0.295 0.000 1.029 87 V CB 1.536 33.495 31.823 0.228 0.000 1.024 87 V HN 1.076 nan 8.190 nan 0.000 0.477 88 G N 3.551 112.493 108.800 0.235 0.000 2.694 88 G HA2 0.293 4.253 3.960 0.000 0.000 0.212 88 G HA3 0.293 4.253 3.960 0.000 0.000 0.212 88 G C 0.145 175.092 174.900 0.078 0.000 2.030 88 G CA -0.480 44.649 45.100 0.048 0.000 0.731 88 G HN 0.532 nan 8.290 nan 0.000 0.795 89 R N -0.963 119.568 120.500 0.052 0.000 2.643 89 R HA 0.667 5.007 4.340 0.000 0.000 0.272 89 R C -1.348 175.051 176.300 0.164 0.000 0.995 89 R CA -0.438 55.721 56.100 0.098 0.000 1.032 89 R CB 2.268 32.592 30.300 0.040 0.000 1.126 89 R HN 0.171 nan 8.270 nan 0.000 0.505 90 V N 2.859 122.920 119.914 0.245 0.000 2.686 90 V HA 0.367 4.487 4.120 0.000 0.000 0.306 90 V C -1.207 175.067 176.094 0.300 0.000 1.065 90 V CA -0.844 61.611 62.300 0.258 0.000 0.894 90 V CB 1.901 33.922 31.823 0.331 0.000 1.004 90 V HN 0.467 nan 8.190 nan 0.000 0.424 91 L N 5.349 126.691 121.223 0.199 0.000 2.346 91 L HA 0.814 5.154 4.340 0.000 0.000 0.274 91 L C -1.119 175.884 176.870 0.222 0.000 1.007 91 L CA -0.321 54.648 54.840 0.215 0.000 0.818 91 L CB 1.714 43.877 42.059 0.173 0.000 1.284 91 L HN 0.692 nan 8.230 nan 0.000 0.424 92 L N 5.429 126.816 121.223 0.272 0.000 2.438 92 L HA 0.680 5.020 4.340 0.000 0.000 0.270 92 L C -1.740 175.315 176.870 0.308 0.000 0.972 92 L CA -0.299 54.668 54.840 0.212 0.000 0.831 92 L CB 1.314 43.507 42.059 0.224 0.000 1.273 92 L HN 0.851 nan 8.230 nan 0.000 0.405 93 W N 4.361 125.714 121.300 0.089 0.000 3.029 93 W HA 0.642 5.302 4.660 0.000 0.000 0.339 93 W C -2.426 174.183 176.519 0.149 0.000 1.198 93 W CA -1.206 56.196 57.345 0.095 0.000 1.148 93 W CB 1.087 30.578 29.460 0.052 0.000 1.451 93 W HN 0.309 nan 8.180 nan 0.000 0.564 94 L N 1.882 123.310 121.223 0.343 0.000 2.334 94 L HA 0.773 5.113 4.340 0.000 0.000 0.276 94 L C 0.495 177.539 176.870 0.290 0.000 1.014 94 L CA -0.861 54.087 54.840 0.180 0.000 0.815 94 L CB 1.954 44.103 42.059 0.149 0.000 1.268 94 L HN 0.682 nan 8.230 nan 0.000 0.428 95 G N 3.756 112.651 108.800 0.159 0.000 2.533 95 G HA2 0.668 4.628 3.960 0.000 0.000 0.310 95 G HA3 0.668 4.628 3.960 0.000 0.000 0.310 95 G C -0.787 174.182 174.900 0.115 0.000 1.266 95 G CA -0.354 44.877 45.100 0.218 0.000 0.967 95 G HN 0.349 nan 8.290 nan 0.000 0.493 96 L N 2.259 123.553 121.223 0.118 0.000 2.330 96 L HA 0.518 4.858 4.340 0.000 0.000 0.271 96 L C -0.145 176.765 176.870 0.066 0.000 1.013 96 L CA -1.373 53.511 54.840 0.074 0.000 0.816 96 L CB 1.766 43.867 42.059 0.070 0.000 1.287 96 L HN 0.100 nan 8.230 nan 0.000 0.435 97 L N 2.218 123.468 121.223 0.045 0.000 2.456 97 L HA 0.127 4.467 4.340 0.000 0.000 0.272 97 L C -1.222 175.671 176.870 0.039 0.000 1.189 97 L CA -1.116 53.748 54.840 0.039 0.000 0.846 97 L CB 0.291 42.366 42.059 0.026 0.000 1.111 97 L HN 0.375 nan 8.230 nan 0.000 0.475 98 P HA -0.164 nan 4.420 nan 0.000 0.216 98 P C 1.674 178.990 177.300 0.027 0.000 1.150 98 P CA 1.537 64.657 63.100 0.034 0.000 0.843 98 P CB 0.280 31.997 31.700 0.030 0.000 0.787 99 S N -1.100 114.613 115.700 0.022 0.000 2.368 99 S HA -0.081 4.389 4.470 0.000 0.000 0.225 99 S C 1.057 175.667 174.600 0.015 0.000 1.030 99 S CA 0.423 58.633 58.200 0.017 0.000 0.999 99 S CB -1.739 61.469 63.200 0.013 0.000 0.844 99 S HN -0.080 nan 8.310 nan 0.000 0.459 100 V N 3.315 123.239 119.914 0.017 0.000 2.707 100 V HA 0.207 4.327 4.120 0.000 0.000 0.291 100 V C 0.897 177.000 176.094 0.015 0.000 1.002 100 V CA 0.360 62.669 62.300 0.014 0.000 1.200 100 V CB -1.896 29.939 31.823 0.020 0.000 0.854 100 V HN 0.699 nan 8.190 nan 0.000 0.462 101 A N 4.776 127.600 122.820 0.008 0.000 2.256 101 A HA 0.971 5.291 4.320 0.000 0.000 0.318 101 A C 0.774 178.360 177.584 0.004 0.000 1.103 101 A CA 0.241 52.283 52.037 0.008 0.000 0.860 101 A CB 1.029 20.032 19.000 0.005 0.000 1.182 101 A HN 2.156 nan 8.150 nan 0.000 0.501 102 G N -0.501 108.304 108.800 0.008 0.000 2.582 102 G HA2 0.044 4.004 3.960 0.000 0.000 0.222 102 G HA3 0.044 4.004 3.960 0.000 0.000 0.222 102 G C -0.285 174.631 174.900 0.025 0.000 1.311 102 G CA 0.021 45.125 45.100 0.007 0.000 0.915 102 G HN 1.058 nan 8.290 nan 0.000 0.528 103 R N -0.375 120.148 120.500 0.038 0.000 2.494 103 R HA 0.655 4.995 4.340 0.000 0.000 0.305 103 R C -0.414 175.948 176.300 0.103 0.000 0.959 103 R CA -0.942 55.205 56.100 0.078 0.000 0.864 103 R CB 0.701 31.065 30.300 0.107 0.000 1.159 103 R HN 0.492 nan 8.270 nan 0.000 0.446 104 I N 3.496 124.133 120.570 0.111 0.000 2.530 104 I HA 0.451 4.621 4.170 0.000 0.000 0.297 104 I C -0.351 175.878 176.117 0.186 0.000 1.011 104 I CA -0.778 60.605 61.300 0.139 0.000 1.107 104 I CB 1.716 39.777 38.000 0.101 0.000 1.285 104 I HN 0.596 nan 8.210 nan 0.000 0.436 105 K N 3.597 124.150 120.400 0.255 0.000 2.469 105 K HA 0.913 5.233 4.320 0.000 0.000 0.254 105 K C -1.178 175.699 176.600 0.461 0.000 0.939 105 K CA -0.712 55.743 56.287 0.280 0.000 0.812 105 K CB 3.262 35.807 32.500 0.075 0.000 1.301 105 K HN 0.785 nan 8.250 nan 0.000 0.433 106 A N 0.798 123.912 122.820 0.490 0.000 2.594 106 A HA 0.869 5.189 4.320 0.000 0.000 0.291 106 A C -1.281 176.462 177.584 0.266 0.000 1.105 106 A CA -0.698 51.582 52.037 0.405 0.000 0.694 106 A CB 1.012 20.154 19.000 0.236 0.000 1.291 106 A HN 1.051 nan 8.150 nan 0.000 0.410 107 C N -1.279 118.084 119.300 0.106 0.000 3.275 107 C HA 0.782 5.242 4.460 0.000 0.000 0.340 107 C C -1.490 173.549 174.990 0.082 0.000 1.366 107 C CA -0.650 58.432 59.018 0.108 0.000 1.227 107 C CB 0.595 28.288 27.740 -0.079 0.000 1.512 107 C HN 1.112 nan 8.230 nan 0.000 0.461 108 V N 1.739 121.709 119.914 0.094 0.000 2.448 108 V HA 0.914 5.034 4.120 0.000 0.000 0.295 108 V C 0.513 176.633 176.094 0.043 0.000 1.025 108 V CA 0.790 63.054 62.300 -0.061 0.000 0.859 108 V CB 0.957 32.579 31.823 -0.335 0.000 0.988 108 V HN 1.725 nan 8.190 nan 0.000 0.431 109 A N 3.858 126.753 122.820 0.125 0.000 2.581 109 A HA 0.757 5.077 4.320 0.000 0.000 0.290 109 A C -0.753 176.940 177.584 0.182 0.000 1.119 109 A CA -0.830 51.305 52.037 0.164 0.000 0.670 109 A CB 1.150 20.200 19.000 0.082 0.000 1.280 109 A HN 0.700 nan 8.150 nan 0.000 0.425 110 E N 0.830 121.116 120.200 0.143 0.000 2.392 110 E HA 0.223 4.573 4.350 0.000 0.000 0.259 110 E C -0.702 175.995 176.600 0.161 0.000 1.108 110 E CA -0.447 56.022 56.400 0.116 0.000 0.916 110 E CB 0.432 30.182 29.700 0.084 0.000 0.989 110 E HN 0.433 nan 8.360 nan 0.000 0.432 111 K N 1.889 122.369 120.400 0.134 0.000 2.504 111 K HA -0.127 4.194 4.320 0.000 0.000 0.278 111 K C -0.142 176.541 176.600 0.139 0.000 1.025 111 K CA 0.657 57.046 56.287 0.171 0.000 1.093 111 K CB 0.182 32.736 32.500 0.090 0.000 0.873 111 K HN 0.262 nan 8.250 nan 0.000 0.483 112 Q N 1.553 121.458 119.800 0.175 0.000 2.266 112 Q HA 0.394 4.734 4.340 0.000 0.000 0.261 112 Q C 0.399 176.426 176.000 0.046 0.000 0.985 112 Q CA -0.027 55.792 55.803 0.027 0.000 0.873 112 Q CB 1.812 30.442 28.738 -0.179 0.000 1.306 112 Q HN 0.652 nan 8.270 nan 0.000 0.447 113 A N 2.517 125.347 122.820 0.017 0.000 1.898 113 A HA -0.073 4.247 4.320 0.000 0.000 0.216 113 A C 0.404 178.005 177.584 0.027 0.000 1.181 113 A CA 1.204 53.256 52.037 0.025 0.000 0.620 113 A CB 0.042 19.050 19.000 0.014 0.000 0.819 113 A HN 0.568 nan 8.150 nan 0.000 0.442 114 Q N -1.727 118.075 119.800 0.003 0.000 2.339 114 Q HA 0.688 5.028 4.340 0.000 0.000 0.268 114 Q C 0.575 176.559 176.000 -0.025 0.000 1.027 114 Q CA 0.292 56.100 55.803 0.009 0.000 0.759 114 Q CB 1.460 30.201 28.738 0.005 0.000 1.244 114 Q HN 0.304 nan 8.270 nan 0.000 0.464 115 A N 3.865 126.709 122.820 0.040 0.000 1.869 115 A HA -0.262 4.058 4.320 0.000 0.000 0.218 115 A C 1.554 179.137 177.584 -0.002 0.000 1.203 115 A CA 1.930 53.991 52.037 0.040 0.000 0.638 115 A CB -0.508 18.649 19.000 0.261 0.000 0.831 115 A HN 0.867 nan 8.150 nan 0.000 0.450 116 E N -0.546 119.716 120.200 0.104 0.000 2.136 116 E HA -0.316 4.034 4.350 0.000 0.000 0.208 116 E C 2.269 178.940 176.600 0.119 0.000 1.035 116 E CA 1.592 58.070 56.400 0.130 0.000 0.838 116 E CB -0.601 29.140 29.700 0.068 0.000 0.748 116 E HN 0.644 nan 8.360 nan 0.000 0.459 117 A N 1.166 123.992 122.820 0.010 0.000 2.076 117 A HA -0.087 4.233 4.320 0.000 0.000 0.220 117 A C 2.411 179.947 177.584 -0.080 0.000 1.160 117 A CA 1.778 53.801 52.037 -0.023 0.000 0.653 117 A CB -0.474 18.498 19.000 -0.046 0.000 0.801 117 A HN 0.302 nan 8.150 nan 0.000 0.455 118 A N -0.509 122.160 122.820 -0.251 0.000 1.927 118 A HA -0.147 4.173 4.320 0.000 0.000 0.220 118 A C 1.801 179.213 177.584 -0.287 0.000 1.185 118 A CA 1.709 53.481 52.037 -0.442 0.000 0.639 118 A CB -0.895 17.491 19.000 -1.023 0.000 0.820 118 A HN 0.533 nan 8.150 nan 0.000 0.451 119 F N -0.011 119.878 119.950 -0.103 0.000 2.494 119 F HA -0.110 4.417 4.527 0.000 0.000 0.298 119 F C 2.504 178.277 175.800 -0.044 0.000 1.106 119 F CA 1.402 59.374 58.000 -0.047 0.000 1.452 119 F CB -0.233 38.725 39.000 -0.070 0.000 1.085 119 F HN 0.340 nan 8.300 nan 0.000 0.569 120 Q N -0.481 119.368 119.800 0.082 0.000 2.398 120 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 120 Q C 1.876 177.884 176.000 0.012 0.000 0.932 120 Q CA 1.074 56.901 55.803 0.040 0.000 0.916 120 Q CB 0.388 29.138 28.738 0.019 0.000 1.024 120 Q HN 0.493 nan 8.270 nan 0.000 0.504 121 V N -4.610 115.299 119.914 -0.008 0.000 3.548 121 V HA 0.444 4.564 4.120 0.000 0.000 0.279 121 V C 0.749 176.844 176.094 0.001 0.000 1.446 121 V CA -0.133 62.161 62.300 -0.010 0.000 1.023 121 V CB 0.041 31.852 31.823 -0.021 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.438 122 A N 1.071 123.891 122.820 -0.001 0.000 2.511 122 A HA 0.478 4.798 4.320 0.000 0.000 0.242 122 A C 0.865 178.496 177.584 0.078 0.000 1.069 122 A CA 0.052 52.126 52.037 0.061 0.000 0.763 122 A CB 0.012 19.034 19.000 0.037 0.000 1.001 122 A HN 0.540 nan 8.150 nan 0.000 0.498 123 L N 0.938 122.236 121.223 0.125 0.000 2.599 123 L HA 0.286 4.626 4.340 0.000 0.000 0.230 123 L C 0.909 177.734 176.870 -0.075 0.000 1.141 123 L CA 0.817 55.674 54.840 0.029 0.000 0.877 123 L CB -0.802 41.264 42.059 0.012 0.000 1.009 123 L HN 0.847 nan 8.230 nan 0.000 0.447 124 A N -0.572 122.197 122.820 -0.085 0.000 2.590 124 A HA 0.649 4.969 4.320 0.000 0.000 0.296 124 A C -1.354 176.181 177.584 -0.082 0.000 1.050 124 A CA -0.426 51.458 52.037 -0.255 0.000 0.697 124 A CB 1.447 20.001 19.000 -0.743 0.000 1.277 124 A HN -0.202 nan 8.150 nan 0.000 0.411 125 V N 0.820 120.724 119.914 -0.017 0.000 2.686 125 V HA 0.729 4.849 4.120 0.000 0.000 0.306 125 V C 0.404 176.563 176.094 0.109 0.000 1.065 125 V CA -0.211 62.155 62.300 0.111 0.000 0.894 125 V CB 1.803 33.743 31.823 0.196 0.000 1.004 125 V HN 1.792 nan 8.190 nan 0.000 0.424 126 A N 2.810 125.727 122.820 0.162 0.000 2.309 126 A HA 0.642 4.962 4.320 0.000 0.000 0.290 126 A C -0.407 177.278 177.584 0.168 0.000 1.206 126 A CA -0.036 52.093 52.037 0.154 0.000 0.850 126 A CB 0.243 19.353 19.000 0.183 0.000 1.118 126 A HN 0.793 nan 8.150 nan 0.000 0.523 127 D N 2.172 122.648 120.400 0.126 0.000 2.620 127 D HA 0.223 4.863 4.640 0.000 0.000 0.252 127 D C 1.173 177.529 176.300 0.094 0.000 1.207 127 D CA 0.206 54.273 54.000 0.111 0.000 0.884 127 D CB 1.686 42.535 40.800 0.080 0.000 1.262 127 D HN 0.414 nan 8.370 nan 0.000 0.552 128 S N 1.829 117.588 115.700 0.100 0.000 2.493 128 S HA -0.185 4.285 4.470 0.000 0.000 0.243 128 S C 1.566 176.204 174.600 0.063 0.000 0.991 128 S CA 1.347 59.599 58.200 0.085 0.000 0.957 128 S CB -0.275 62.976 63.200 0.086 0.000 0.756 128 S HN 0.380 nan 8.310 nan 0.000 0.521 129 S N 0.277 116.010 115.700 0.055 0.000 2.558 129 S HA 0.246 4.716 4.470 0.000 0.000 0.217 129 S C 0.633 175.252 174.600 0.031 0.000 0.975 129 S CA -0.493 57.731 58.200 0.040 0.000 0.912 129 S CB -0.089 63.132 63.200 0.034 0.000 0.776 129 S HN 0.278 nan 8.310 nan 0.000 0.526 130 K N 1.450 121.871 120.400 0.035 0.000 2.109 130 K HA 0.360 4.680 4.320 0.000 0.000 0.243 130 K C 0.930 177.543 176.600 0.021 0.000 1.006 130 K CA -0.634 55.667 56.287 0.025 0.000 0.917 130 K CB 0.436 32.951 32.500 0.025 0.000 1.081 130 K HN 0.002 nan 8.250 nan 0.000 0.468 131 E N 0.430 120.636 120.200 0.011 0.000 2.051 131 E HA -0.071 4.279 4.350 0.000 0.000 0.192 131 E C 0.217 176.819 176.600 0.003 0.000 0.991 131 E CA 1.077 57.480 56.400 0.004 0.000 0.799 131 E CB 0.136 29.834 29.700 -0.004 0.000 0.748 131 E HN 0.209 nan 8.360 nan 0.000 0.449 132 V N 2.024 121.940 119.914 0.003 0.000 2.328 132 V HA 0.126 4.246 4.120 0.000 0.000 0.278 132 V C 0.196 176.307 176.094 0.028 0.000 1.021 132 V CA -0.406 61.894 62.300 -0.000 0.000 0.838 132 V CB 1.731 33.544 31.823 -0.017 0.000 0.999 132 V HN -0.178 nan 8.190 nan 0.000 0.447 133 V N 5.049 124.995 119.914 0.054 0.000 2.096 133 V HA 0.690 4.810 4.120 0.000 0.000 0.259 133 V C 0.620 176.803 176.094 0.148 0.000 1.420 133 V CA 0.340 62.701 62.300 0.102 0.000 1.336 133 V CB -0.284 31.616 31.823 0.128 0.000 1.394 133 V HN 0.986 nan 8.190 nan 0.000 0.494 134 A N 2.504 125.391 122.820 0.112 0.000 2.609 134 A HA 0.977 5.297 4.320 0.000 0.000 0.291 134 A C -0.771 176.856 177.584 0.072 0.000 1.096 134 A CA -0.233 51.890 52.037 0.143 0.000 0.684 134 A CB 1.874 20.941 19.000 0.110 0.000 1.282 134 A HN 0.985 nan 8.150 nan 0.000 0.412 135 A N 0.569 123.432 122.820 0.071 0.000 2.357 135 A HA 0.659 4.979 4.320 0.000 0.000 0.295 135 A C -0.764 176.727 177.584 -0.156 0.000 1.121 135 A CA -0.326 51.658 52.037 -0.089 0.000 0.742 135 A CB 0.710 19.683 19.000 -0.046 0.000 1.181 135 A HN 1.490 nan 8.150 nan 0.000 0.454 136 M N 3.438 122.895 119.600 -0.239 0.000 2.047 136 M HA 0.512 4.992 4.480 0.000 0.000 0.342 136 M C -1.926 174.212 176.300 -0.270 0.000 1.058 136 M CA -0.557 54.656 55.300 -0.146 0.000 0.991 136 M CB -0.224 32.331 32.600 -0.074 0.000 1.474 136 M HN 0.490 nan 8.290 nan 0.000 0.419 137 Y N 4.247 124.573 120.300 0.043 0.000 2.600 137 Y HA 0.240 4.790 4.550 0.000 0.000 0.351 137 Y C 1.570 177.450 175.900 -0.032 0.000 1.042 137 Y CA -0.067 58.022 58.100 -0.018 0.000 1.333 137 Y CB -0.019 38.452 38.460 0.018 0.000 1.172 137 Y HN 0.715 nan 8.280 nan 0.000 0.517 138 T N 0.599 115.157 114.554 0.006 0.000 2.777 138 T HA -0.131 4.219 4.350 0.000 0.000 0.266 138 T C 0.855 175.550 174.700 -0.009 0.000 1.040 138 T CA 1.809 63.906 62.100 -0.005 0.000 1.141 138 T CB 0.027 68.873 68.868 -0.036 0.000 0.868 138 T HN 0.639 nan 8.240 nan 0.000 0.444 139 D N -0.758 119.618 120.400 -0.040 0.000 2.486 139 D HA 0.319 4.959 4.640 0.000 0.000 0.243 139 D C 2.016 178.238 176.300 -0.131 0.000 1.146 139 D CA 0.351 54.318 54.000 -0.055 0.000 0.821 139 D CB 0.126 40.897 40.800 -0.048 0.000 1.201 139 D HN 0.270 nan 8.370 nan 0.000 0.525 140 A N 0.822 123.488 122.820 -0.258 0.000 1.971 140 A HA -0.197 4.123 4.320 0.000 0.000 0.222 140 A C 1.379 178.519 177.584 -0.740 0.000 1.182 140 A CA 1.508 53.191 52.037 -0.589 0.000 0.649 140 A CB -0.738 17.716 19.000 -0.910 0.000 0.818 140 A HN 0.261 nan 8.150 nan 0.000 0.458 141 F N -1.876 118.102 119.950 0.047 0.000 2.729 141 F HA 0.298 4.825 4.527 0.000 0.000 0.315 141 F C 0.748 176.575 175.800 0.046 0.000 1.102 141 F CA -0.672 57.345 58.000 0.027 0.000 1.204 141 F CB 0.278 39.279 39.000 0.002 0.000 1.052 141 F HN -0.007 nan 8.300 nan 0.000 0.551 142 R N 1.200 121.774 120.500 0.123 0.000 2.522 142 R HA 0.342 4.682 4.340 0.000 0.000 0.284 142 R C 1.268 177.631 176.300 0.105 0.000 1.032 142 R CA 1.464 57.628 56.100 0.106 0.000 1.049 142 R CB 0.222 30.548 30.300 0.042 0.000 0.956 142 R HN 0.520 nan 8.270 nan 0.000 0.422 143 G N 2.269 111.144 108.800 0.125 0.000 2.317 143 G HA2 -0.322 3.638 3.960 0.000 0.000 0.227 143 G HA3 -0.322 3.638 3.960 0.000 0.000 0.227 143 G C 0.271 175.235 174.900 0.107 0.000 1.042 143 G CA 0.064 45.228 45.100 0.106 0.000 0.623 143 G HN 0.955 nan 8.290 nan 0.000 0.509 144 A N 0.162 123.058 122.820 0.128 0.000 2.307 144 A HA 0.719 5.039 4.320 0.000 0.000 0.271 144 A C 0.962 178.605 177.584 0.099 0.000 1.188 144 A CA 1.767 53.872 52.037 0.113 0.000 0.810 144 A CB 0.006 19.094 19.000 0.148 0.000 1.123 144 A HN 2.031 nan 8.150 nan 0.000 0.509 145 T N -2.367 112.225 114.554 0.063 0.000 2.901 145 T HA 0.624 4.974 4.350 0.000 0.000 0.293 145 T C -0.063 174.648 174.700 0.018 0.000 1.084 145 T CA -0.821 61.304 62.100 0.042 0.000 1.008 145 T CB 0.416 69.292 68.868 0.014 0.000 1.170 145 T HN 0.515 nan 8.240 nan 0.000 0.509 146 L N 1.221 122.441 121.223 -0.005 0.000 2.472 146 L HA 0.392 4.732 4.340 0.000 0.000 0.273 146 L C 2.022 178.865 176.870 -0.045 0.000 1.254 146 L CA 1.039 55.862 54.840 -0.027 0.000 0.823 146 L CB -0.545 41.458 42.059 -0.093 0.000 1.096 146 L HN 1.245 nan 8.230 nan 0.000 0.521 147 G N 0.083 108.849 108.800 -0.056 0.000 2.900 147 G HA2 -0.343 3.617 3.960 0.000 0.000 0.223 147 G HA3 -0.343 3.617 3.960 0.000 0.000 0.223 147 G C 0.715 175.587 174.900 -0.048 0.000 1.293 147 G CA 0.452 45.516 45.100 -0.061 0.000 0.792 147 G HN 0.691 nan 8.290 nan 0.000 0.527 148 D N 1.065 121.445 120.400 -0.034 0.000 2.178 148 D HA 0.048 4.688 4.640 0.000 0.000 0.201 148 D C 2.595 178.859 176.300 -0.061 0.000 0.980 148 D CA 1.090 55.073 54.000 -0.029 0.000 0.842 148 D CB -0.268 40.531 40.800 -0.002 0.000 0.948 148 D HN 0.506 nan 8.370 nan 0.000 0.472 149 L N 0.047 121.223 121.223 -0.078 0.000 2.265 149 L HA -0.117 4.223 4.340 0.000 0.000 0.215 149 L C 2.050 178.866 176.870 -0.090 0.000 1.117 149 L CA 0.526 55.291 54.840 -0.125 0.000 0.782 149 L CB -0.370 41.650 42.059 -0.065 0.000 0.914 149 L HN 0.131 nan 8.230 nan 0.000 0.441 150 L N -0.267 120.918 121.223 -0.065 0.000 2.275 150 L HA -0.126 4.214 4.340 0.000 0.000 0.215 150 L C 1.736 178.571 176.870 -0.058 0.000 1.119 150 L CA 0.694 55.498 54.840 -0.060 0.000 0.790 150 L CB -0.384 41.638 42.059 -0.062 0.000 0.919 150 L HN 0.358 nan 8.230 nan 0.000 0.443 151 N N -0.345 118.322 118.700 -0.055 0.000 2.398 151 N HA 0.169 4.909 4.740 0.000 0.000 0.188 151 N C 0.405 175.890 175.510 -0.041 0.000 1.122 151 N CA 0.344 53.371 53.050 -0.038 0.000 0.866 151 N CB 0.482 38.956 38.487 -0.021 0.000 0.970 151 N HN 0.269 nan 8.380 nan 0.000 0.462 152 L N 0.258 121.433 121.223 -0.081 0.000 2.416 152 L HA 0.376 4.716 4.340 0.000 0.000 0.263 152 L C 0.397 177.200 176.870 -0.112 0.000 1.065 152 L CA -0.627 54.154 54.840 -0.098 0.000 0.798 152 L CB 0.885 42.811 42.059 -0.222 0.000 1.267 152 L HN -0.101 nan 8.230 nan 0.000 0.467 153 Q N 0.548 120.270 119.800 -0.130 0.000 2.501 153 Q HA 0.546 4.886 4.340 0.000 0.000 0.288 153 Q C -1.412 174.389 176.000 -0.332 0.000 1.051 153 Q CA -0.711 54.928 55.803 -0.275 0.000 0.788 153 Q CB 3.298 31.761 28.738 -0.459 0.000 1.469 153 Q HN 0.455 nan 8.270 nan 0.000 0.416 154 I N 1.995 122.332 120.570 -0.388 0.000 2.354 154 I HA 0.291 4.461 4.170 0.000 0.000 0.286 154 I C -1.151 174.754 176.117 -0.354 0.000 1.007 154 I CA -0.590 60.557 61.300 -0.256 0.000 1.167 154 I CB 0.598 38.511 38.000 -0.145 0.000 1.320 154 I HN 0.438 nan 8.210 nan 0.000 0.458 155 Y N 6.572 126.852 120.300 -0.035 0.000 2.327 155 Y HA 0.446 4.996 4.550 0.000 0.000 0.336 155 Y C -0.199 175.817 175.900 0.194 0.000 1.035 155 Y CA -0.633 57.493 58.100 0.044 0.000 1.165 155 Y CB 1.225 39.648 38.460 -0.062 0.000 1.181 155 Y HN 0.376 nan 8.280 nan 0.000 0.494 156 L N 6.007 127.444 121.223 0.356 0.000 2.372 156 L HA 0.430 4.770 4.340 0.000 0.000 0.273 156 L C -1.630 175.455 176.870 0.357 0.000 0.989 156 L CA -1.103 53.941 54.840 0.339 0.000 0.841 156 L CB 0.587 42.738 42.059 0.154 0.000 1.225 156 L HN 0.596 nan 8.230 nan 0.000 0.414 157 Y N 4.624 125.056 120.300 0.219 0.000 2.446 157 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 157 Y C -0.739 175.163 175.900 0.004 0.000 1.055 157 Y CA -0.439 57.686 58.100 0.041 0.000 1.101 157 Y CB 1.827 40.166 38.460 -0.202 0.000 1.221 157 Y HN 0.793 nan 8.280 nan 0.000 0.460 158 A N 2.407 124.735 122.820 -0.820 0.000 2.422 158 A HA 0.434 4.754 4.320 0.000 0.000 0.302 158 A C 0.153 177.179 177.584 -0.929 0.000 1.041 158 A CA -0.181 51.506 52.037 -0.584 0.000 0.708 158 A CB 1.007 19.846 19.000 -0.267 0.000 1.257 158 A HN 1.025 nan 8.150 nan 0.000 0.414 159 S N 0.919 116.348 115.700 -0.453 0.000 2.489 159 S HA 0.117 4.587 4.470 0.000 0.000 0.228 159 S C 0.366 174.869 174.600 -0.160 0.000 0.995 159 S CA 0.867 58.925 58.200 -0.238 0.000 0.934 159 S CB -0.183 63.036 63.200 0.031 0.000 0.771 159 S HN 0.736 nan 8.310 nan 0.000 0.522 160 E N 0.060 120.170 120.200 -0.150 0.000 2.433 160 E HA 0.667 5.017 4.350 0.000 0.000 0.273 160 E C -1.085 175.457 176.600 -0.097 0.000 0.950 160 E CA -1.145 55.199 56.400 -0.093 0.000 0.796 160 E CB 1.820 31.489 29.700 -0.051 0.000 1.330 160 E HN 0.237 nan 8.360 nan 0.000 0.455 161 A N 0.900 123.680 122.820 -0.067 0.000 2.531 161 A HA 0.340 4.660 4.320 0.000 0.000 0.236 161 A C -0.309 177.247 177.584 -0.047 0.000 1.062 161 A CA 0.042 52.045 52.037 -0.056 0.000 0.760 161 A CB 0.141 19.118 19.000 -0.038 0.000 0.995 161 A HN 0.244 nan 8.150 nan 0.000 0.501 162 V N 5.406 125.293 119.914 -0.045 0.000 2.569 162 V HA 0.317 4.437 4.120 0.000 0.000 0.301 162 V C -2.329 173.751 176.094 -0.023 0.000 1.044 162 V CA -1.279 61.002 62.300 -0.032 0.000 0.874 162 V CB 1.915 33.717 31.823 -0.035 0.000 1.002 162 V HN 0.832 nan 8.190 nan 0.000 0.424 163 P HA 0.160 nan 4.420 nan 0.000 0.270 163 P C -0.317 176.976 177.300 -0.012 0.000 1.221 163 P CA 0.157 63.250 63.100 -0.012 0.000 0.788 163 P CB 0.494 32.189 31.700 -0.008 0.000 0.904 164 A N 1.940 124.753 122.820 -0.011 0.000 2.351 164 A HA 0.298 4.618 4.320 0.000 0.000 0.257 164 A C 0.647 178.224 177.584 -0.012 0.000 1.087 164 A CA -0.056 51.974 52.037 -0.013 0.000 0.798 164 A CB -0.177 18.816 19.000 -0.012 0.000 1.033 164 A HN 0.618 nan 8.150 nan 0.000 0.488 165 K N -1.226 119.164 120.400 -0.016 0.000 3.529 165 K HA -0.250 4.070 4.320 0.000 0.000 0.313 165 K C 1.025 177.617 176.600 -0.014 0.000 1.316 165 K CA 1.546 57.823 56.287 -0.018 0.000 0.988 165 K CB -2.386 30.106 32.500 -0.013 0.000 1.252 165 K HN 1.267 nan 8.250 nan 0.000 0.438 166 A N 0.527 123.341 122.820 -0.010 0.000 2.206 166 A HA 0.248 4.568 4.320 0.000 0.000 0.211 166 A C 0.689 178.272 177.584 -0.002 0.000 1.158 166 A CA 0.854 52.889 52.037 -0.003 0.000 0.761 166 A CB 0.476 19.475 19.000 -0.002 0.000 0.801 166 A HN 0.041 nan 8.150 nan 0.000 0.473 167 V N 0.341 120.246 119.914 -0.015 0.000 2.623 167 V HA 0.336 4.456 4.120 0.000 0.000 0.304 167 V C -0.955 175.099 176.094 -0.066 0.000 1.054 167 V CA -0.608 61.680 62.300 -0.021 0.000 0.882 167 V CB 1.975 33.794 31.823 -0.007 0.000 1.002 167 V HN -0.004 nan 8.190 nan 0.000 0.424 168 V N 5.520 125.370 119.914 -0.108 0.000 2.398 168 V HA 0.467 4.587 4.120 0.000 0.000 0.286 168 V C -0.151 175.719 176.094 -0.374 0.000 1.026 168 V CA -0.651 61.498 62.300 -0.250 0.000 0.868 168 V CB 1.927 33.565 31.823 -0.308 0.000 0.982 168 V HN 0.590 nan 8.190 nan 0.000 0.443 169 V N 5.294 124.978 119.914 -0.382 0.000 2.333 169 V HA 0.361 4.481 4.120 0.000 0.000 0.274 169 V C -0.023 175.723 176.094 -0.579 0.000 1.028 169 V CA -0.619 61.461 62.300 -0.367 0.000 0.851 169 V CB 0.604 32.311 31.823 -0.193 0.000 1.000 169 V HN 0.776 nan 8.190 nan 0.000 0.456 170 H N 4.842 123.548 119.070 -0.607 0.000 2.527 170 H HA 0.511 5.067 4.556 0.000 0.000 0.321 170 H C -0.723 174.264 175.328 -0.569 0.000 1.087 170 H CA -0.532 55.059 56.048 -0.762 0.000 1.337 170 H CB 2.267 31.055 29.762 -1.624 0.000 1.440 170 H HN 0.368 nan 8.280 nan 0.000 0.490 171 L N 3.115 124.066 121.223 -0.453 0.000 2.381 171 L HA 0.284 4.624 4.340 0.000 0.000 0.274 171 L C -0.500 176.058 176.870 -0.520 0.000 0.988 171 L CA -0.319 54.200 54.840 -0.535 0.000 0.824 171 L CB 1.663 43.191 42.059 -0.885 0.000 1.263 171 L HN 0.606 nan 8.230 nan 0.000 0.410 172 E N 4.240 124.294 120.200 -0.243 0.000 2.216 172 E HA 0.512 4.862 4.350 0.000 0.000 0.260 172 E C -1.438 175.121 176.600 -0.068 0.000 0.880 172 E CA -0.632 55.702 56.400 -0.111 0.000 0.765 172 E CB 2.363 32.106 29.700 0.073 0.000 1.174 172 E HN 0.307 nan 8.360 nan 0.000 0.417 173 V N 2.925 122.815 119.914 -0.040 0.000 2.384 173 V HA 0.187 4.307 4.120 0.000 0.000 0.287 173 V C 0.052 176.228 176.094 0.137 0.000 1.020 173 V CA -0.764 61.592 62.300 0.094 0.000 0.850 173 V CB 1.466 33.404 31.823 0.192 0.000 0.987 173 V HN 0.664 nan 8.190 nan 0.000 0.436 174 E N 5.454 125.719 120.200 0.108 0.000 2.194 174 E HA 0.440 4.790 4.350 0.000 0.000 0.284 174 E C -0.758 175.969 176.600 0.212 0.000 1.035 174 E CA -0.348 56.090 56.400 0.063 0.000 0.836 174 E CB 0.564 30.288 29.700 0.039 0.000 1.070 174 E HN 0.968 nan 8.360 nan 0.000 0.401 175 H N 0.362 119.623 119.070 0.318 0.000 2.977 175 H HA 0.409 4.965 4.556 0.000 0.000 0.350 175 H C -0.942 174.448 175.328 0.102 0.000 1.238 175 H CA -1.036 55.200 56.048 0.313 0.000 1.124 175 H CB 0.299 30.154 29.762 0.155 0.000 1.866 175 H HN 0.148 nan 8.280 nan 0.000 0.550 176 V N 1.478 121.351 119.914 -0.067 0.000 2.673 176 V HA 0.012 4.132 4.120 0.000 0.000 0.303 176 V C 1.059 177.121 176.094 -0.052 0.000 1.046 176 V CA -0.012 61.975 62.300 -0.522 0.000 1.126 176 V CB 0.114 31.660 31.823 -0.462 0.000 0.934 176 V HN 0.710 nan 8.190 nan 0.000 0.487 177 R N 6.768 127.175 120.500 -0.155 0.000 2.458 177 R HA 0.131 4.471 4.340 0.000 0.000 0.303 177 R C -2.040 174.176 176.300 -0.141 0.000 1.013 177 R CA -1.128 54.925 56.100 -0.077 0.000 1.026 177 R CB 0.423 30.657 30.300 -0.110 0.000 0.948 177 R HN 0.568 nan 8.270 nan 0.000 0.417 178 P HA -0.006 nan 4.420 nan 0.000 0.269 178 P C -0.760 176.294 177.300 -0.410 0.000 1.209 178 P CA -0.123 62.861 63.100 -0.193 0.000 0.776 178 P CB 0.834 32.459 31.700 -0.124 0.000 0.876 179 T N -0.176 114.167 114.554 -0.352 0.000 2.909 179 T HA 0.598 4.948 4.350 0.000 0.000 0.286 179 T C 0.022 174.498 174.700 -0.374 0.000 1.002 179 T CA -0.553 61.271 62.100 -0.460 0.000 1.074 179 T CB 0.152 68.905 68.868 -0.192 0.000 0.984 179 T HN 0.224 nan 8.240 nan 0.000 0.495 180 F N -0.414 119.530 119.950 -0.010 0.000 2.480 180 F HA 0.525 5.052 4.527 0.000 0.000 0.329 180 F C 0.285 176.068 175.800 -0.028 0.000 1.091 180 F CA -2.403 55.586 58.000 -0.020 0.000 0.972 180 F CB 0.066 39.048 39.000 -0.030 0.000 1.150 180 F HN 0.409 nan 8.300 nan 0.000 0.467 181 D N 1.777 122.290 120.400 0.189 0.000 2.520 181 D HA -0.024 4.616 4.640 0.000 0.000 0.243 181 D C 0.184 176.485 176.300 0.001 0.000 1.160 181 D CA 0.657 54.716 54.000 0.098 0.000 0.877 181 D CB 0.510 41.340 40.800 0.051 0.000 1.150 181 D HN 0.538 nan 8.370 nan 0.000 0.494 182 D N 2.955 123.335 120.400 -0.034 0.000 2.395 182 D HA 0.061 4.701 4.640 0.000 0.000 0.213 182 D C -0.244 175.660 176.300 -0.659 0.000 1.110 182 D CA 0.091 53.881 54.000 -0.350 0.000 0.835 182 D CB 0.321 40.843 40.800 -0.463 0.000 0.965 182 D HN 0.270 nan 8.370 nan 0.000 0.505 183 F N -0.370 119.516 119.950 -0.108 0.000 2.576 183 F HA 0.384 4.911 4.527 0.000 0.000 0.313 183 F C 0.277 175.999 175.800 -0.130 0.000 1.078 183 F CA -1.150 56.802 58.000 -0.080 0.000 0.921 183 F CB 1.240 40.248 39.000 0.013 0.000 1.232 183 F HN -0.317 nan 8.300 nan 0.000 0.459 184 F N 0.389 120.471 119.950 0.220 0.000 2.390 184 F HA 0.332 4.859 4.527 0.000 0.000 0.307 184 F C 1.139 177.028 175.800 0.147 0.000 1.227 184 F CA -0.105 57.982 58.000 0.145 0.000 1.179 184 F CB 0.629 39.704 39.000 0.126 0.000 1.280 184 F HN 0.305 nan 8.300 nan 0.000 0.548 185 T N 3.092 117.847 114.554 0.335 0.000 2.926 185 T HA 0.111 4.461 4.350 0.000 0.000 0.307 185 T C -2.028 172.786 174.700 0.190 0.000 1.059 185 T CA -0.734 61.483 62.100 0.195 0.000 1.122 185 T CB 0.447 69.396 68.868 0.135 0.000 0.972 185 T HN 0.289 nan 8.240 nan 0.000 0.545 186 P HA 0.135 nan 4.420 nan 0.000 0.220 186 P C 1.202 178.546 177.300 0.073 0.000 1.806 186 P CA -0.165 63.004 63.100 0.114 0.000 0.976 186 P CB -0.466 31.276 31.700 0.070 0.000 1.952 187 V N -1.392 118.553 119.914 0.051 0.000 2.261 187 V HA -0.175 3.945 4.120 0.000 0.000 0.246 187 V C 1.026 177.050 176.094 -0.117 0.000 1.047 187 V CA 0.875 63.130 62.300 -0.074 0.000 1.015 187 V CB -2.247 29.460 31.823 -0.194 0.000 0.642 187 V HN 0.073 nan 8.190 nan 0.000 0.446 188 Y N 4.475 124.777 120.300 0.004 0.000 2.733 188 Y HA 0.231 4.781 4.550 0.000 0.000 0.359 188 Y C 1.518 177.422 175.900 0.007 0.000 1.242 188 Y CA -0.313 57.786 58.100 -0.001 0.000 1.715 188 Y CB -0.841 37.613 38.460 -0.010 0.000 1.365 188 Y HN 0.485 nan 8.280 nan 0.000 0.488 189 R N 0.000 120.546 120.500 0.076 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.133 56.100 0.056 0.000 0.921 189 R CB 0.000 30.319 30.300 0.032 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535