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_H 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 0.000 177.576 177.584 -0.013 0.000 1.274 36 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 36 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 37 A N -0.421 122.391 122.820 -0.014 0.000 2.778 37 A HA 0.541 4.861 4.320 0.000 0.000 0.249 37 A C 0.292 177.865 177.584 -0.018 0.000 1.317 37 A CA 0.686 52.713 52.037 -0.017 0.000 1.170 37 A CB -0.628 18.361 19.000 -0.018 0.000 1.341 37 A HN 2.263 nan 8.150 nan 0.000 0.785 38 G N 1.789 110.579 108.800 -0.017 0.000 2.690 38 G HA2 0.356 4.316 3.960 0.000 0.000 0.294 38 G HA3 0.356 4.316 3.960 0.000 0.000 0.294 38 G C 0.810 175.696 174.900 -0.022 0.000 0.793 38 G CA 0.261 45.350 45.100 -0.018 0.000 1.818 38 G HN 0.894 nan 8.290 nan 0.000 0.515 39 Q N 1.918 121.703 119.800 -0.025 0.000 2.571 39 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 39 Q C 1.002 176.983 176.000 -0.033 0.000 0.923 39 Q CA 0.602 56.387 55.803 -0.030 0.000 1.043 39 Q CB -0.235 28.484 28.738 -0.032 0.000 1.039 39 Q HN 0.399 nan 8.270 nan 0.000 0.573 40 G N 0.736 109.519 108.800 -0.029 0.000 3.605 40 G HA2 0.189 4.149 3.960 0.000 0.000 0.277 40 G HA3 0.189 4.149 3.960 0.000 0.000 0.277 40 G C -0.393 174.490 174.900 -0.029 0.000 1.093 40 G CA -0.456 44.627 45.100 -0.029 0.000 0.821 40 G HN 0.135 nan 8.290 nan 0.000 0.532 41 K N 0.186 120.567 120.400 -0.031 0.000 2.468 41 K HA 0.665 4.985 4.320 0.000 0.000 0.252 41 K C -0.345 176.232 176.600 -0.037 0.000 0.932 41 K CA -0.725 55.544 56.287 -0.030 0.000 0.794 41 K CB 2.675 35.161 32.500 -0.024 0.000 1.241 41 K HN 0.083 nan 8.250 nan 0.000 0.428 42 A N 1.871 124.668 122.820 -0.038 0.000 2.259 42 A HA 0.479 4.799 4.320 0.000 0.000 0.278 42 A C -0.360 177.202 177.584 -0.037 0.000 1.107 42 A CA -0.517 51.493 52.037 -0.046 0.000 0.828 42 A CB 0.232 19.202 19.000 -0.049 0.000 1.111 42 A HN 0.744 nan 8.150 nan 0.000 0.498 43 I N -0.039 120.508 120.570 -0.040 0.000 2.396 43 I HA 0.355 4.525 4.170 0.000 0.000 0.289 43 I C 0.220 176.322 176.117 -0.024 0.000 1.056 43 I CA -0.068 61.212 61.300 -0.032 0.000 1.365 43 I CB 0.354 38.334 38.000 -0.035 0.000 1.407 43 I HN 0.561 nan 8.210 nan 0.000 0.509 44 K N 6.532 126.920 120.400 -0.020 0.000 2.172 44 K HA 0.714 5.035 4.320 0.000 0.000 0.276 44 K C -0.358 176.232 176.600 -0.016 0.000 1.013 44 K CA -0.659 55.621 56.287 -0.013 0.000 0.913 44 K CB 1.078 33.574 32.500 -0.008 0.000 1.055 44 K HN 0.845 nan 8.250 nan 0.000 0.461 45 A N 4.931 127.747 122.820 -0.007 0.000 2.462 45 A HA 0.191 4.511 4.320 0.000 0.000 0.243 45 A C 0.539 178.119 177.584 -0.008 0.000 1.076 45 A CA -0.492 51.539 52.037 -0.011 0.000 0.773 45 A CB -0.325 18.688 19.000 0.022 0.000 1.010 45 A HN 0.858 nan 8.150 nan 0.000 0.493 46 I N 0.097 120.629 120.570 -0.063 0.000 2.938 46 I HA 0.469 4.639 4.170 0.000 0.000 0.285 46 I C 0.788 176.956 176.117 0.085 0.000 1.182 46 I CA -0.500 60.770 61.300 -0.048 0.000 1.388 46 I CB 0.449 38.343 38.000 -0.177 0.000 1.390 46 I HN 0.761 nan 8.210 nan 0.000 0.600 47 A N 3.887 126.765 122.820 0.097 0.000 2.584 47 A HA 0.353 4.673 4.320 0.000 0.000 0.239 47 A C 1.430 179.167 177.584 0.255 0.000 1.043 47 A CA 0.624 52.744 52.037 0.139 0.000 0.756 47 A CB -0.959 18.099 19.000 0.096 0.000 0.963 47 A HN 1.907 nan 8.150 nan 0.000 0.511 48 G N 0.725 109.631 108.800 0.177 0.000 2.199 48 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 48 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 48 G C 0.011 174.934 174.900 0.038 0.000 0.982 48 G CA 0.814 45.974 45.100 0.101 0.000 0.632 48 G HN 0.902 nan 8.290 nan 0.000 0.529 49 Y N 1.013 121.318 120.300 0.009 0.000 2.567 49 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 49 Y C 0.761 176.632 175.900 -0.048 0.000 1.106 49 Y CA -0.574 57.517 58.100 -0.015 0.000 1.157 49 Y CB 2.140 40.592 38.460 -0.014 0.000 1.277 49 Y HN 0.560 nan 8.280 nan 0.000 0.490 50 S N 0.087 115.803 115.700 0.027 0.000 2.685 50 S HA 0.789 5.259 4.470 0.000 0.000 0.282 50 S C -1.418 173.082 174.600 -0.167 0.000 1.159 50 S CA -0.912 57.261 58.200 -0.045 0.000 0.833 50 S CB 1.528 64.709 63.200 -0.032 0.000 1.151 50 S HN 0.466 nan 8.310 nan 0.000 0.485 51 I N 1.799 122.320 120.570 -0.083 0.000 2.389 51 I HA 0.382 4.552 4.170 0.000 0.000 0.288 51 I C -0.441 175.695 176.117 0.030 0.000 0.999 51 I CA -0.443 60.824 61.300 -0.055 0.000 1.129 51 I CB 2.019 40.025 38.000 0.010 0.000 1.288 51 I HN 0.570 nan 8.210 nan 0.000 0.444 52 S N 6.380 122.144 115.700 0.108 0.000 2.480 52 S HA 0.490 4.960 4.470 0.000 0.000 0.286 52 S C -0.424 174.351 174.600 0.292 0.000 1.180 52 S CA -0.794 57.590 58.200 0.307 0.000 1.075 52 S CB 0.976 64.516 63.200 0.566 0.000 0.996 52 S HN 0.438 nan 8.310 nan 0.000 0.487 53 K N 1.983 122.561 120.400 0.298 0.000 2.316 53 K HA 0.700 5.020 4.320 0.000 0.000 0.251 53 K C -1.099 175.728 176.600 0.378 0.000 0.934 53 K CA -0.846 55.560 56.287 0.199 0.000 0.802 53 K CB 2.043 34.643 32.500 0.168 0.000 1.171 53 K HN 0.758 nan 8.250 nan 0.000 0.426 54 W N 0.666 122.013 121.300 0.079 0.000 2.989 54 W HA 0.359 5.019 4.660 0.000 0.000 0.344 54 W C -1.483 175.022 176.519 -0.023 0.000 1.233 54 W CA -0.778 56.588 57.345 0.036 0.000 1.187 54 W CB 0.491 29.962 29.460 0.018 0.000 1.443 54 W HN 0.669 nan 8.180 nan 0.000 0.573 55 E N 1.565 121.897 120.200 0.219 0.000 2.404 55 E HA 0.895 5.245 4.350 0.000 0.000 0.264 55 E C -1.350 175.275 176.600 0.041 0.000 0.946 55 E CA -1.581 54.777 56.400 -0.070 0.000 0.806 55 E CB 2.239 31.762 29.700 -0.295 0.000 1.334 55 E HN 1.032 nan 8.360 nan 0.000 0.429 56 A N 0.596 123.352 122.820 -0.107 0.000 2.513 56 A HA 0.482 4.802 4.320 0.000 0.000 0.296 56 A C -1.018 176.501 177.584 -0.110 0.000 1.052 56 A CA -0.656 51.349 52.037 -0.053 0.000 0.714 56 A CB 2.010 21.003 19.000 -0.011 0.000 1.279 56 A HN 0.376 nan 8.150 nan 0.000 0.397 57 S N 0.855 116.510 115.700 -0.075 0.000 2.586 57 S HA 0.606 5.076 4.470 0.000 0.000 0.274 57 S C 0.903 175.469 174.600 -0.057 0.000 1.281 57 S CA 0.299 58.454 58.200 -0.074 0.000 1.035 57 S CB 0.484 63.653 63.200 -0.052 0.000 0.962 57 S HN 1.725 nan 8.310 nan 0.000 0.512 58 S N 3.407 119.075 115.700 -0.052 0.000 2.624 58 S HA 0.397 4.867 4.470 0.000 0.000 0.263 58 S C -0.660 173.924 174.600 -0.027 0.000 1.287 58 S CA -0.615 57.563 58.200 -0.036 0.000 0.990 58 S CB 0.430 63.614 63.200 -0.027 0.000 0.950 58 S HN 0.701 nan 8.310 nan 0.000 0.561 59 D N 0.423 120.810 120.400 -0.021 0.000 2.299 59 D HA 0.547 5.187 4.640 0.000 0.000 0.243 59 D C 0.168 176.460 176.300 -0.014 0.000 0.982 59 D CA -0.338 53.652 54.000 -0.017 0.000 0.924 59 D CB 1.700 42.491 40.800 -0.015 0.000 1.238 59 D HN 0.868 nan 8.370 nan 0.000 0.484 60 A N 1.138 123.950 122.820 -0.014 0.000 2.586 60 A HA 0.228 4.548 4.320 0.000 0.000 0.231 60 A C 0.109 177.683 177.584 -0.017 0.000 1.055 60 A CA 0.382 52.410 52.037 -0.015 0.000 0.756 60 A CB 0.046 19.038 19.000 -0.014 0.000 0.988 60 A HN 0.611 nan 8.150 nan 0.000 0.509 61 I N 1.576 122.131 120.570 -0.026 0.000 2.571 61 I HA 0.447 4.617 4.170 0.000 0.000 0.289 61 I C 0.249 176.334 176.117 -0.053 0.000 1.115 61 I CA -0.348 60.932 61.300 -0.034 0.000 1.045 61 I CB 2.093 40.070 38.000 -0.038 0.000 1.238 61 I HN 0.873 nan 8.210 nan 0.000 0.424 62 T N 4.076 118.600 114.554 -0.049 0.000 2.913 62 T HA 0.670 5.020 4.350 0.000 0.000 0.287 62 T C 0.587 175.232 174.700 -0.092 0.000 1.008 62 T CA -0.356 61.711 62.100 -0.055 0.000 1.067 62 T CB 1.414 70.263 68.868 -0.031 0.000 0.996 62 T HN 0.857 nan 8.240 nan 0.000 0.513 63 A N 2.705 125.472 122.820 -0.089 0.000 2.603 63 A HA 0.255 4.575 4.320 0.000 0.000 0.235 63 A C 1.310 178.818 177.584 -0.127 0.000 1.035 63 A CA -0.009 51.957 52.037 -0.119 0.000 0.755 63 A CB -0.499 18.459 19.000 -0.069 0.000 0.954 63 A HN 0.992 nan 8.150 nan 0.000 0.511 64 K N -1.536 118.726 120.400 -0.229 0.000 3.495 64 K HA -0.256 4.064 4.320 0.000 0.000 0.315 64 K C 0.565 177.143 176.600 -0.036 0.000 1.301 64 K CA 1.534 57.753 56.287 -0.113 0.000 0.985 64 K CB -2.806 29.725 32.500 0.050 0.000 1.244 64 K HN 1.600 nan 8.250 nan 0.000 0.433 65 A N 0.845 123.596 122.820 -0.115 0.000 2.296 65 A HA 0.535 4.855 4.320 0.000 0.000 0.264 65 A C 0.256 177.881 177.584 0.068 0.000 1.097 65 A CA 0.451 52.488 52.037 -0.000 0.000 0.811 65 A CB 0.517 19.508 19.000 -0.015 0.000 1.072 65 A HN 0.165 nan 8.150 nan 0.000 0.495 66 T N 2.322 116.972 114.554 0.160 0.000 3.089 66 T HA 0.268 4.618 4.350 0.000 0.000 0.340 66 T C -0.653 174.186 174.700 0.231 0.000 1.008 66 T CA -0.590 61.673 62.100 0.272 0.000 1.096 66 T CB 0.056 69.156 68.868 0.387 0.000 1.024 66 T HN 0.653 nan 8.240 nan 0.000 0.477 67 N N 1.851 120.649 118.700 0.164 0.000 2.399 67 N HA 0.586 5.326 4.740 0.000 0.000 0.250 67 N C -0.048 175.514 175.510 0.087 0.000 1.272 67 N CA -0.523 52.586 53.050 0.099 0.000 0.928 67 N CB 0.506 39.021 38.487 0.046 0.000 1.158 67 N HN 0.726 nan 8.380 nan 0.000 0.463 68 A N 1.165 123.972 122.820 -0.022 0.000 3.127 68 A HA 0.289 4.609 4.320 0.000 0.000 0.319 68 A C 0.139 177.588 177.584 -0.225 0.000 1.104 68 A CA -0.730 51.166 52.037 -0.236 0.000 0.802 68 A CB -0.291 18.561 19.000 -0.246 0.000 1.193 68 A HN 0.622 nan 8.150 nan 0.000 0.479 69 M N 0.537 120.028 119.600 -0.182 0.000 2.198 69 M HA 0.600 5.080 4.480 0.000 0.000 0.315 69 M C 0.172 176.370 176.300 -0.169 0.000 1.134 69 M CA 0.024 55.244 55.300 -0.133 0.000 1.171 69 M CB 0.424 32.972 32.600 -0.088 0.000 1.413 69 M HN 0.531 nan 8.290 nan 0.000 0.467 70 S N 0.505 116.138 115.700 -0.113 0.000 2.607 70 S HA 0.727 5.197 4.470 0.000 0.000 0.303 70 S C -0.448 174.121 174.600 -0.052 0.000 1.086 70 S CA -0.987 57.151 58.200 -0.103 0.000 0.995 70 S CB 1.366 64.514 63.200 -0.087 0.000 1.084 70 S HN 0.543 nan 8.310 nan 0.000 0.507 71 I N 2.071 122.617 120.570 -0.040 0.000 2.556 71 I HA 0.265 4.435 4.170 0.000 0.000 0.284 71 I C 0.335 176.461 176.117 0.014 0.000 1.114 71 I CA 0.684 62.009 61.300 0.042 0.000 1.418 71 I CB 0.637 38.660 38.000 0.037 0.000 1.394 71 I HN 0.707 nan 8.210 nan 0.000 0.552 72 T N 7.152 121.721 114.554 0.025 0.000 2.864 72 T HA 0.478 4.828 4.350 0.000 0.000 0.299 72 T C -0.194 174.276 174.700 -0.383 0.000 1.011 72 T CA -0.639 61.381 62.100 -0.134 0.000 0.975 72 T CB 0.595 69.387 68.868 -0.127 0.000 0.962 72 T HN 0.073 nan 8.240 nan 0.000 0.448 73 L N 4.632 125.612 121.223 -0.406 0.000 2.483 73 L HA 0.315 4.655 4.340 0.000 0.000 0.275 73 L C -1.933 174.531 176.870 -0.677 0.000 1.220 73 L CA -1.362 53.074 54.840 -0.674 0.000 0.833 73 L CB -0.491 41.330 42.059 -0.397 0.000 1.102 73 L HN 0.377 nan 8.230 nan 0.000 0.490 74 P HA 0.055 nan 4.420 nan 0.000 0.275 74 P C 0.639 177.798 177.300 -0.235 0.000 1.228 74 P CA -0.254 62.576 63.100 -0.449 0.000 0.786 74 P CB 0.435 31.921 31.700 -0.357 0.000 0.927 75 H N 2.709 121.661 119.070 -0.196 0.000 2.325 75 H HA -0.228 4.328 4.556 0.000 0.000 0.293 75 H C 0.946 176.206 175.328 -0.113 0.000 1.106 75 H CA 2.375 58.342 56.048 -0.136 0.000 1.247 75 H CB -0.038 29.668 29.762 -0.094 0.000 1.359 75 H HN 0.446 nan 8.280 nan 0.000 0.488 76 E N 0.350 120.610 120.200 0.100 0.000 2.267 76 E HA -0.105 4.245 4.350 0.000 0.000 0.197 76 E C 2.209 178.783 176.600 -0.043 0.000 0.998 76 E CA 0.777 57.213 56.400 0.060 0.000 0.830 76 E CB -0.199 29.532 29.700 0.052 0.000 0.751 76 E HN 0.503 nan 8.360 nan 0.000 0.491 77 L N -0.218 120.934 121.223 -0.120 0.000 2.640 77 L HA 0.166 4.506 4.340 0.000 0.000 0.230 77 L C 1.317 178.068 176.870 -0.199 0.000 1.123 77 L CA 0.028 54.767 54.840 -0.169 0.000 0.900 77 L CB 0.302 42.238 42.059 -0.205 0.000 1.146 77 L HN -0.018 nan 8.230 nan 0.000 0.484 78 S N -0.313 115.246 115.700 -0.235 0.000 2.522 78 S HA -0.028 4.442 4.470 0.000 0.000 0.227 78 S C 1.175 175.655 174.600 -0.200 0.000 0.986 78 S CA 0.259 58.308 58.200 -0.252 0.000 0.929 78 S CB -0.164 62.820 63.200 -0.360 0.000 0.769 78 S HN 0.571 nan 8.310 nan 0.000 0.529 79 S N 1.322 116.923 115.700 -0.165 0.000 2.584 79 S HA 0.190 4.660 4.470 0.000 0.000 0.270 79 S C 0.883 175.420 174.600 -0.104 0.000 1.346 79 S CA -0.436 57.694 58.200 -0.118 0.000 1.018 79 S CB 0.682 63.832 63.200 -0.084 0.000 0.899 79 S HN 0.079 nan 8.310 nan 0.000 0.542 80 E N 0.951 121.102 120.200 -0.082 0.000 2.072 80 E HA -0.057 4.293 4.350 0.000 0.000 0.191 80 E C 1.868 178.426 176.600 -0.070 0.000 0.985 80 E CA 1.259 57.617 56.400 -0.071 0.000 0.801 80 E CB -0.281 29.386 29.700 -0.055 0.000 0.750 80 E HN 0.757 nan 8.360 nan 0.000 0.452 81 K N 0.586 120.946 120.400 -0.066 0.000 2.103 81 K HA -0.111 4.209 4.320 0.000 0.000 0.207 81 K C 1.455 178.003 176.600 -0.086 0.000 1.048 81 K CA 1.557 57.803 56.287 -0.067 0.000 0.930 81 K CB -0.110 32.354 32.500 -0.060 0.000 0.716 81 K HN 0.064 nan 8.250 nan 0.000 0.444 82 N N 0.326 118.965 118.700 -0.102 0.000 2.251 82 N HA -0.041 4.699 4.740 0.000 0.000 0.181 82 N C 1.040 176.466 175.510 -0.140 0.000 1.019 82 N CA 0.817 53.787 53.050 -0.134 0.000 0.862 82 N CB -0.065 38.333 38.487 -0.149 0.000 0.992 82 N HN 0.188 nan 8.380 nan 0.000 0.429 83 K N 1.013 121.340 120.400 -0.121 0.000 2.589 83 K HA -0.087 4.233 4.320 0.000 0.000 0.195 83 K C 0.420 176.971 176.600 -0.083 0.000 1.042 83 K CA 0.783 57.005 56.287 -0.108 0.000 0.940 83 K CB 0.010 32.452 32.500 -0.097 0.000 0.776 83 K HN 0.373 nan 8.250 nan 0.000 0.487 84 E N 0.106 120.258 120.200 -0.081 0.000 2.583 84 E HA 0.120 4.470 4.350 0.000 0.000 0.213 84 E C -0.516 176.051 176.600 -0.056 0.000 0.989 84 E CA -0.224 56.142 56.400 -0.057 0.000 0.991 84 E CB 0.504 30.174 29.700 -0.049 0.000 1.040 84 E HN 0.145 nan 8.360 nan 0.000 0.481 85 L N 2.195 123.367 121.223 -0.084 0.000 2.367 85 L HA 0.150 4.490 4.340 0.000 0.000 0.275 85 L C 0.495 177.355 176.870 -0.017 0.000 1.129 85 L CA 0.003 54.794 54.840 -0.082 0.000 0.839 85 L CB 0.491 42.458 42.059 -0.154 0.000 1.133 85 L HN -0.142 nan 8.230 nan 0.000 0.453 86 K N 2.461 122.871 120.400 0.018 0.000 2.298 86 K HA 0.284 4.604 4.320 0.000 0.000 0.280 86 K C -0.507 176.237 176.600 0.240 0.000 1.032 86 K CA -0.495 55.857 56.287 0.107 0.000 0.958 86 K CB 1.432 34.001 32.500 0.115 0.000 0.978 86 K HN 0.283 nan 8.250 nan 0.000 0.472 87 V N 2.142 122.201 119.914 0.242 0.000 2.834 87 V HA 0.203 4.323 4.120 0.000 0.000 0.301 87 V C 1.070 177.337 176.094 0.289 0.000 1.066 87 V CA 0.130 62.608 62.300 0.297 0.000 1.052 87 V CB 1.504 33.465 31.823 0.230 0.000 1.021 87 V HN 1.079 nan 8.190 nan 0.000 0.480 88 G N 3.251 112.188 108.800 0.229 0.000 2.694 88 G HA2 0.307 4.267 3.960 0.000 0.000 0.212 88 G HA3 0.307 4.267 3.960 0.000 0.000 0.212 88 G C 0.113 175.059 174.900 0.077 0.000 2.030 88 G CA -0.527 44.597 45.100 0.041 0.000 0.731 88 G HN 0.533 nan 8.290 nan 0.000 0.795 89 R N -1.024 119.506 120.500 0.050 0.000 2.596 89 R HA 0.673 5.013 4.340 0.000 0.000 0.267 89 R C -1.301 175.098 176.300 0.165 0.000 1.026 89 R CA -0.431 55.727 56.100 0.098 0.000 1.087 89 R CB 2.144 32.468 30.300 0.041 0.000 1.132 89 R HN 0.175 nan 8.270 nan 0.000 0.531 90 V N 2.501 122.561 119.914 0.242 0.000 2.686 90 V HA 0.362 4.482 4.120 0.000 0.000 0.306 90 V C -1.278 174.995 176.094 0.299 0.000 1.065 90 V CA -0.844 61.610 62.300 0.256 0.000 0.894 90 V CB 1.935 33.955 31.823 0.328 0.000 1.004 90 V HN 0.456 nan 8.190 nan 0.000 0.424 91 L N 5.314 126.658 121.223 0.201 0.000 2.362 91 L HA 0.811 5.151 4.340 0.000 0.000 0.271 91 L C -1.171 175.836 176.870 0.228 0.000 1.002 91 L CA -0.325 54.648 54.840 0.220 0.000 0.818 91 L CB 1.716 43.877 42.059 0.171 0.000 1.298 91 L HN 0.692 nan 8.230 nan 0.000 0.420 92 L N 5.582 126.975 121.223 0.282 0.000 2.438 92 L HA 0.678 5.018 4.340 0.000 0.000 0.270 92 L C -1.723 175.336 176.870 0.315 0.000 0.972 92 L CA -0.301 54.673 54.840 0.223 0.000 0.831 92 L CB 1.270 43.465 42.059 0.227 0.000 1.273 92 L HN 0.855 nan 8.230 nan 0.000 0.405 93 W N 4.444 125.799 121.300 0.091 0.000 3.029 93 W HA 0.641 5.301 4.660 0.000 0.000 0.339 93 W C -2.428 174.182 176.519 0.152 0.000 1.198 93 W CA -1.215 56.188 57.345 0.096 0.000 1.148 93 W CB 1.107 30.598 29.460 0.052 0.000 1.451 93 W HN 0.299 nan 8.180 nan 0.000 0.564 94 L N 1.918 123.338 121.223 0.329 0.000 2.334 94 L HA 0.755 5.095 4.340 0.000 0.000 0.276 94 L C 0.503 177.534 176.870 0.269 0.000 1.014 94 L CA -0.857 54.083 54.840 0.167 0.000 0.815 94 L CB 1.933 44.079 42.059 0.146 0.000 1.268 94 L HN 0.681 nan 8.230 nan 0.000 0.428 95 G N 3.889 112.774 108.800 0.143 0.000 2.468 95 G HA2 0.674 4.634 3.960 0.000 0.000 0.315 95 G HA3 0.674 4.634 3.960 0.000 0.000 0.315 95 G C -0.777 174.187 174.900 0.108 0.000 1.203 95 G CA -0.348 44.875 45.100 0.206 0.000 0.962 95 G HN 0.356 nan 8.290 nan 0.000 0.476 96 L N 2.245 123.536 121.223 0.114 0.000 2.319 96 L HA 0.519 4.859 4.340 0.000 0.000 0.267 96 L C -0.201 176.708 176.870 0.065 0.000 1.011 96 L CA -1.388 53.495 54.840 0.072 0.000 0.818 96 L CB 1.829 43.929 42.059 0.068 0.000 1.316 96 L HN 0.098 nan 8.230 nan 0.000 0.432 97 L N 2.192 123.441 121.223 0.044 0.000 2.426 97 L HA 0.138 4.478 4.340 0.000 0.000 0.271 97 L C -1.237 175.656 176.870 0.038 0.000 1.169 97 L CA -1.163 53.700 54.840 0.038 0.000 0.836 97 L CB 0.319 42.394 42.059 0.025 0.000 1.112 97 L HN 0.370 nan 8.230 nan 0.000 0.465 98 P HA -0.178 nan 4.420 nan 0.000 0.217 98 P C 1.679 178.994 177.300 0.026 0.000 1.151 98 P CA 1.596 64.716 63.100 0.033 0.000 0.849 98 P CB 0.270 31.988 31.700 0.029 0.000 0.787 99 S N -1.077 114.636 115.700 0.022 0.000 2.368 99 S HA -0.086 4.384 4.470 0.000 0.000 0.225 99 S C 1.066 175.674 174.600 0.014 0.000 1.030 99 S CA 0.470 58.680 58.200 0.016 0.000 0.999 99 S CB -1.764 61.444 63.200 0.012 0.000 0.844 99 S HN -0.072 nan 8.310 nan 0.000 0.459 100 V N 3.335 123.259 119.914 0.016 0.000 2.707 100 V HA 0.199 4.319 4.120 0.000 0.000 0.291 100 V C 0.887 176.989 176.094 0.013 0.000 1.002 100 V CA 0.363 62.670 62.300 0.013 0.000 1.200 100 V CB -1.923 29.911 31.823 0.018 0.000 0.854 100 V HN 0.702 nan 8.190 nan 0.000 0.462 101 A N 4.755 127.579 122.820 0.006 0.000 2.256 101 A HA 0.975 5.295 4.320 0.000 0.000 0.318 101 A C 0.781 178.365 177.584 0.001 0.000 1.103 101 A CA 0.245 52.286 52.037 0.006 0.000 0.860 101 A CB 1.060 20.062 19.000 0.003 0.000 1.182 101 A HN 2.147 nan 8.150 nan 0.000 0.501 102 G N -0.491 108.313 108.800 0.006 0.000 2.548 102 G HA2 0.051 4.011 3.960 0.000 0.000 0.208 102 G HA3 0.051 4.011 3.960 0.000 0.000 0.208 102 G C -0.288 174.625 174.900 0.021 0.000 1.308 102 G CA 0.026 45.128 45.100 0.003 0.000 0.924 102 G HN 1.067 nan 8.290 nan 0.000 0.540 103 R N -0.380 120.139 120.500 0.031 0.000 2.534 103 R HA 0.653 4.993 4.340 0.000 0.000 0.301 103 R C -0.497 175.859 176.300 0.094 0.000 0.961 103 R CA -0.945 55.198 56.100 0.072 0.000 0.871 103 R CB 0.763 31.125 30.300 0.102 0.000 1.170 103 R HN 0.502 nan 8.270 nan 0.000 0.446 104 I N 3.417 124.051 120.570 0.107 0.000 2.530 104 I HA 0.460 4.630 4.170 0.000 0.000 0.297 104 I C -0.379 175.852 176.117 0.190 0.000 1.011 104 I CA -0.791 60.590 61.300 0.136 0.000 1.107 104 I CB 1.719 39.779 38.000 0.099 0.000 1.285 104 I HN 0.591 nan 8.210 nan 0.000 0.436 105 K N 3.593 124.151 120.400 0.263 0.000 2.464 105 K HA 0.902 5.222 4.320 0.000 0.000 0.253 105 K C -1.179 175.713 176.600 0.486 0.000 0.933 105 K CA -0.683 55.779 56.287 0.293 0.000 0.801 105 K CB 3.262 35.814 32.500 0.088 0.000 1.271 105 K HN 0.787 nan 8.250 nan 0.000 0.430 106 A N 0.830 123.951 122.820 0.500 0.000 2.593 106 A HA 0.897 5.217 4.320 0.000 0.000 0.290 106 A C -1.291 176.451 177.584 0.264 0.000 1.126 106 A CA -0.691 51.592 52.037 0.409 0.000 0.695 106 A CB 1.086 20.228 19.000 0.237 0.000 1.290 106 A HN 1.071 nan 8.150 nan 0.000 0.414 107 C N -1.575 117.786 119.300 0.101 0.000 3.231 107 C HA 0.726 5.186 4.460 0.000 0.000 0.343 107 C C -1.473 173.565 174.990 0.079 0.000 1.349 107 C CA -0.668 58.414 59.018 0.106 0.000 1.209 107 C CB 0.493 28.184 27.740 -0.082 0.000 1.475 107 C HN 1.085 nan 8.230 nan 0.000 0.460 108 V N 1.769 121.735 119.914 0.087 0.000 2.448 108 V HA 0.912 5.032 4.120 0.000 0.000 0.295 108 V C 0.543 176.666 176.094 0.049 0.000 1.025 108 V CA 0.823 63.088 62.300 -0.059 0.000 0.859 108 V CB 0.987 32.614 31.823 -0.327 0.000 0.988 108 V HN 1.727 nan 8.190 nan 0.000 0.431 109 A N 3.925 126.822 122.820 0.130 0.000 2.581 109 A HA 0.761 5.081 4.320 0.000 0.000 0.290 109 A C -0.748 176.945 177.584 0.182 0.000 1.119 109 A CA -0.828 51.307 52.037 0.163 0.000 0.670 109 A CB 1.166 20.208 19.000 0.069 0.000 1.280 109 A HN 0.695 nan 8.150 nan 0.000 0.425 110 E N 0.814 121.099 120.200 0.142 0.000 2.392 110 E HA 0.230 4.580 4.350 0.000 0.000 0.259 110 E C -0.723 175.972 176.600 0.158 0.000 1.108 110 E CA -0.491 55.978 56.400 0.116 0.000 0.916 110 E CB 0.452 30.202 29.700 0.083 0.000 0.989 110 E HN 0.433 nan 8.360 nan 0.000 0.432 111 K N 1.921 122.401 120.400 0.133 0.000 2.504 111 K HA -0.133 4.187 4.320 0.000 0.000 0.278 111 K C -0.156 176.527 176.600 0.138 0.000 1.025 111 K CA 0.657 57.046 56.287 0.169 0.000 1.093 111 K CB 0.155 32.709 32.500 0.089 0.000 0.873 111 K HN 0.254 nan 8.250 nan 0.000 0.483 112 Q N 1.611 121.519 119.800 0.179 0.000 2.266 112 Q HA 0.379 4.719 4.340 0.000 0.000 0.261 112 Q C 0.417 176.447 176.000 0.051 0.000 0.985 112 Q CA -0.007 55.813 55.803 0.027 0.000 0.873 112 Q CB 1.810 30.434 28.738 -0.190 0.000 1.306 112 Q HN 0.654 nan 8.270 nan 0.000 0.447 113 A N 2.707 125.539 122.820 0.020 0.000 1.898 113 A HA -0.073 4.247 4.320 0.000 0.000 0.216 113 A C 0.398 178.001 177.584 0.031 0.000 1.181 113 A CA 1.180 53.233 52.037 0.028 0.000 0.620 113 A CB 0.071 19.080 19.000 0.015 0.000 0.819 113 A HN 0.571 nan 8.150 nan 0.000 0.442 114 Q N -1.837 117.967 119.800 0.008 0.000 2.327 114 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 114 Q C 0.568 176.558 176.000 -0.017 0.000 1.022 114 Q CA 0.292 56.104 55.803 0.015 0.000 0.773 114 Q CB 1.525 30.268 28.738 0.008 0.000 1.251 114 Q HN 0.286 nan 8.270 nan 0.000 0.457 115 A N 3.832 126.686 122.820 0.057 0.000 1.869 115 A HA -0.255 4.065 4.320 0.000 0.000 0.218 115 A C 1.544 179.134 177.584 0.010 0.000 1.203 115 A CA 1.904 53.985 52.037 0.074 0.000 0.638 115 A CB -0.508 18.664 19.000 0.287 0.000 0.831 115 A HN 0.870 nan 8.150 nan 0.000 0.450 116 E N -0.520 119.747 120.200 0.110 0.000 2.136 116 E HA -0.314 4.036 4.350 0.000 0.000 0.208 116 E C 2.266 178.935 176.600 0.115 0.000 1.035 116 E CA 1.594 58.072 56.400 0.130 0.000 0.838 116 E CB -0.600 29.140 29.700 0.068 0.000 0.748 116 E HN 0.639 nan 8.360 nan 0.000 0.459 117 A N 1.138 123.962 122.820 0.007 0.000 2.070 117 A HA -0.079 4.241 4.320 0.000 0.000 0.220 117 A C 2.409 179.940 177.584 -0.088 0.000 1.159 117 A CA 1.764 53.784 52.037 -0.028 0.000 0.656 117 A CB -0.463 18.507 19.000 -0.049 0.000 0.800 117 A HN 0.299 nan 8.150 nan 0.000 0.453 118 A N -0.529 122.132 122.820 -0.265 0.000 1.917 118 A HA -0.140 4.180 4.320 0.000 0.000 0.219 118 A C 1.791 179.201 177.584 -0.289 0.000 1.182 118 A CA 1.677 53.438 52.037 -0.460 0.000 0.633 118 A CB -0.883 17.464 19.000 -1.088 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.448 119 F N -0.029 119.856 119.950 -0.110 0.000 2.546 119 F HA -0.096 4.431 4.527 0.000 0.000 0.298 119 F C 2.499 178.270 175.800 -0.048 0.000 1.120 119 F CA 1.347 59.316 58.000 -0.052 0.000 1.456 119 F CB -0.202 38.755 39.000 -0.073 0.000 1.088 119 F HN 0.337 nan 8.300 nan 0.000 0.572 120 Q N -0.489 119.361 119.800 0.084 0.000 2.402 120 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 120 Q C 1.884 177.891 176.000 0.012 0.000 0.919 120 Q CA 1.076 56.903 55.803 0.040 0.000 0.923 120 Q CB 0.420 29.169 28.738 0.018 0.000 1.048 120 Q HN 0.490 nan 8.270 nan 0.000 0.515 121 V N -4.497 115.412 119.914 -0.009 0.000 3.548 121 V HA 0.441 4.561 4.120 0.000 0.000 0.279 121 V C 0.766 176.860 176.094 0.001 0.000 1.446 121 V CA -0.130 62.163 62.300 -0.011 0.000 1.023 121 V CB 0.028 31.838 31.823 -0.023 0.000 0.820 121 V HN 0.046 nan 8.190 nan 0.000 0.438 122 A N 1.053 123.872 122.820 -0.002 0.000 2.540 122 A HA 0.469 4.789 4.320 0.000 0.000 0.239 122 A C 0.891 178.522 177.584 0.079 0.000 1.061 122 A CA 0.053 52.126 52.037 0.060 0.000 0.758 122 A CB 0.014 19.036 19.000 0.036 0.000 0.991 122 A HN 0.535 nan 8.150 nan 0.000 0.502 123 L N 0.884 122.182 121.223 0.126 0.000 2.599 123 L HA 0.269 4.609 4.340 0.000 0.000 0.230 123 L C 0.924 177.744 176.870 -0.084 0.000 1.141 123 L CA 0.846 55.703 54.840 0.028 0.000 0.877 123 L CB -0.794 41.273 42.059 0.014 0.000 1.009 123 L HN 0.847 nan 8.230 nan 0.000 0.447 124 A N -0.586 122.180 122.820 -0.090 0.000 2.583 124 A HA 0.635 4.955 4.320 0.000 0.000 0.298 124 A C -1.343 176.195 177.584 -0.077 0.000 1.055 124 A CA -0.428 51.452 52.037 -0.261 0.000 0.714 124 A CB 1.396 19.933 19.000 -0.772 0.000 1.277 124 A HN -0.203 nan 8.150 nan 0.000 0.406 125 V N 0.989 120.898 119.914 -0.009 0.000 2.686 125 V HA 0.723 4.843 4.120 0.000 0.000 0.306 125 V C 0.467 176.632 176.094 0.118 0.000 1.065 125 V CA -0.216 62.156 62.300 0.120 0.000 0.894 125 V CB 1.752 33.699 31.823 0.206 0.000 1.004 125 V HN 1.763 nan 8.190 nan 0.000 0.424 126 A N 2.911 125.833 122.820 0.171 0.000 2.354 126 A HA 0.616 4.936 4.320 0.000 0.000 0.281 126 A C -0.348 177.340 177.584 0.174 0.000 1.174 126 A CA 0.007 52.140 52.037 0.161 0.000 0.828 126 A CB 0.182 19.296 19.000 0.189 0.000 1.099 126 A HN 0.794 nan 8.150 nan 0.000 0.516 127 D N 2.187 122.665 120.400 0.130 0.000 2.620 127 D HA 0.225 4.865 4.640 0.000 0.000 0.252 127 D C 1.212 177.570 176.300 0.097 0.000 1.207 127 D CA 0.224 54.294 54.000 0.116 0.000 0.884 127 D CB 1.620 42.471 40.800 0.085 0.000 1.262 127 D HN 0.418 nan 8.370 nan 0.000 0.552 128 S N 1.856 117.618 115.700 0.102 0.000 2.465 128 S HA -0.207 4.263 4.470 0.000 0.000 0.241 128 S C 1.605 176.244 174.600 0.065 0.000 1.000 128 S CA 1.436 59.688 58.200 0.087 0.000 0.964 128 S CB -0.290 62.961 63.200 0.086 0.000 0.763 128 S HN 0.388 nan 8.310 nan 0.000 0.512 129 S N 0.328 116.062 115.700 0.057 0.000 2.558 129 S HA 0.238 4.708 4.470 0.000 0.000 0.217 129 S C 0.605 175.224 174.600 0.033 0.000 0.975 129 S CA -0.487 57.738 58.200 0.041 0.000 0.912 129 S CB -0.102 63.119 63.200 0.036 0.000 0.776 129 S HN 0.276 nan 8.310 nan 0.000 0.526 130 K N 1.444 121.866 120.400 0.037 0.000 2.109 130 K HA 0.361 4.681 4.320 0.000 0.000 0.243 130 K C 0.935 177.549 176.600 0.023 0.000 1.006 130 K CA -0.651 55.652 56.287 0.026 0.000 0.917 130 K CB 0.453 32.970 32.500 0.027 0.000 1.081 130 K HN 0.002 nan 8.250 nan 0.000 0.468 131 E N 0.428 120.635 120.200 0.012 0.000 2.058 131 E HA -0.077 4.273 4.350 0.000 0.000 0.194 131 E C 0.225 176.828 176.600 0.005 0.000 0.997 131 E CA 1.104 57.507 56.400 0.006 0.000 0.801 131 E CB 0.126 29.824 29.700 -0.003 0.000 0.746 131 E HN 0.217 nan 8.360 nan 0.000 0.450 132 V N 1.937 121.854 119.914 0.005 0.000 2.334 132 V HA 0.133 4.253 4.120 0.000 0.000 0.281 132 V C 0.204 176.317 176.094 0.032 0.000 1.016 132 V CA -0.424 61.878 62.300 0.003 0.000 0.832 132 V CB 1.764 33.579 31.823 -0.014 0.000 0.999 132 V HN -0.186 nan 8.190 nan 0.000 0.439 133 V N 4.988 124.937 119.914 0.058 0.000 2.096 133 V HA 0.695 4.815 4.120 0.000 0.000 0.259 133 V C 0.618 176.804 176.094 0.153 0.000 1.420 133 V CA 0.344 62.707 62.300 0.105 0.000 1.336 133 V CB -0.267 31.634 31.823 0.129 0.000 1.394 133 V HN 0.992 nan 8.190 nan 0.000 0.494 134 A N 2.433 125.323 122.820 0.116 0.000 2.609 134 A HA 0.974 5.294 4.320 0.000 0.000 0.291 134 A C -0.777 176.852 177.584 0.076 0.000 1.096 134 A CA -0.226 51.899 52.037 0.147 0.000 0.684 134 A CB 1.876 20.945 19.000 0.116 0.000 1.282 134 A HN 0.973 nan 8.150 nan 0.000 0.412 135 A N 0.606 123.474 122.820 0.079 0.000 2.357 135 A HA 0.661 4.981 4.320 0.000 0.000 0.295 135 A C -0.764 176.737 177.584 -0.138 0.000 1.121 135 A CA -0.339 51.649 52.037 -0.082 0.000 0.742 135 A CB 0.746 19.727 19.000 -0.032 0.000 1.181 135 A HN 1.498 nan 8.150 nan 0.000 0.454 136 M N 3.486 122.944 119.600 -0.235 0.000 2.047 136 M HA 0.506 4.986 4.480 0.000 0.000 0.342 136 M C -1.919 174.218 176.300 -0.270 0.000 1.058 136 M CA -0.619 54.598 55.300 -0.137 0.000 0.991 136 M CB -0.285 32.272 32.600 -0.073 0.000 1.474 136 M HN 0.488 nan 8.290 nan 0.000 0.419 137 Y N 4.212 124.537 120.300 0.041 0.000 2.600 137 Y HA 0.232 4.782 4.550 0.000 0.000 0.351 137 Y C 1.596 177.473 175.900 -0.038 0.000 1.042 137 Y CA -0.031 58.055 58.100 -0.024 0.000 1.333 137 Y CB -0.060 38.400 38.460 -0.001 0.000 1.172 137 Y HN 0.712 nan 8.280 nan 0.000 0.517 138 T N 0.646 115.201 114.554 0.001 0.000 2.777 138 T HA -0.135 4.215 4.350 0.000 0.000 0.266 138 T C 0.843 175.536 174.700 -0.012 0.000 1.040 138 T CA 1.820 63.914 62.100 -0.009 0.000 1.141 138 T CB 0.019 68.864 68.868 -0.039 0.000 0.868 138 T HN 0.642 nan 8.240 nan 0.000 0.444 139 D N -0.733 119.641 120.400 -0.043 0.000 2.510 139 D HA 0.325 4.965 4.640 0.000 0.000 0.234 139 D C 1.943 178.163 176.300 -0.133 0.000 1.178 139 D CA 0.282 54.248 54.000 -0.057 0.000 0.816 139 D CB 0.190 40.961 40.800 -0.048 0.000 1.143 139 D HN 0.275 nan 8.370 nan 0.000 0.526 140 A N 0.713 123.377 122.820 -0.259 0.000 1.958 140 A HA -0.180 4.140 4.320 0.000 0.000 0.221 140 A C 1.355 178.457 177.584 -0.803 0.000 1.178 140 A CA 1.442 53.112 52.037 -0.611 0.000 0.642 140 A CB -0.667 17.787 19.000 -0.910 0.000 0.816 140 A HN 0.253 nan 8.150 nan 0.000 0.453 141 F N -1.920 118.060 119.950 0.050 0.000 2.781 141 F HA 0.297 4.824 4.527 0.000 0.000 0.322 141 F C 0.712 176.540 175.800 0.047 0.000 1.108 141 F CA -0.704 57.314 58.000 0.029 0.000 1.179 141 F CB 0.281 39.284 39.000 0.004 0.000 1.072 141 F HN -0.013 nan 8.300 nan 0.000 0.545 142 R N 1.276 121.852 120.500 0.126 0.000 2.538 142 R HA 0.338 4.678 4.340 0.000 0.000 0.282 142 R C 1.261 177.625 176.300 0.107 0.000 1.009 142 R CA 1.501 57.665 56.100 0.106 0.000 1.063 142 R CB 0.186 30.512 30.300 0.042 0.000 0.945 142 R HN 0.522 nan 8.270 nan 0.000 0.414 143 G N 2.263 111.139 108.800 0.127 0.000 2.308 143 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 143 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 143 G C 0.262 175.227 174.900 0.107 0.000 1.032 143 G CA 0.053 45.217 45.100 0.107 0.000 0.623 143 G HN 0.958 nan 8.290 nan 0.000 0.506 144 A N 0.162 123.059 122.820 0.129 0.000 2.281 144 A HA 0.730 5.050 4.320 0.000 0.000 0.271 144 A C 0.950 178.592 177.584 0.097 0.000 1.196 144 A CA 1.727 53.831 52.037 0.112 0.000 0.807 144 A CB 0.032 19.121 19.000 0.148 0.000 1.138 144 A HN 2.016 nan 8.150 nan 0.000 0.506 145 T N -2.325 112.266 114.554 0.061 0.000 2.901 145 T HA 0.624 4.974 4.350 0.000 0.000 0.293 145 T C -0.093 174.616 174.700 0.015 0.000 1.084 145 T CA -0.818 61.305 62.100 0.040 0.000 1.008 145 T CB 0.423 69.297 68.868 0.010 0.000 1.170 145 T HN 0.514 nan 8.240 nan 0.000 0.509 146 L N 1.278 122.496 121.223 -0.009 0.000 2.483 146 L HA 0.398 4.738 4.340 0.000 0.000 0.277 146 L C 1.992 178.834 176.870 -0.047 0.000 1.248 146 L CA 1.047 55.869 54.840 -0.029 0.000 0.825 146 L CB -0.482 41.520 42.059 -0.094 0.000 1.096 146 L HN 1.246 nan 8.230 nan 0.000 0.512 147 G N 0.277 109.043 108.800 -0.057 0.000 2.579 147 G HA2 -0.333 3.627 3.960 0.000 0.000 0.222 147 G HA3 -0.333 3.627 3.960 0.000 0.000 0.222 147 G C 0.701 175.571 174.900 -0.050 0.000 1.201 147 G CA 0.433 45.495 45.100 -0.063 0.000 0.710 147 G HN 0.690 nan 8.290 nan 0.000 0.516 148 D N 1.045 121.422 120.400 -0.037 0.000 2.178 148 D HA 0.071 4.712 4.640 0.000 0.000 0.202 148 D C 2.604 178.864 176.300 -0.066 0.000 0.974 148 D CA 1.030 55.010 54.000 -0.032 0.000 0.841 148 D CB -0.259 40.538 40.800 -0.005 0.000 0.953 148 D HN 0.501 nan 8.370 nan 0.000 0.478 149 L N 0.092 121.266 121.223 -0.082 0.000 2.261 149 L HA -0.130 4.210 4.340 0.000 0.000 0.216 149 L C 2.048 178.860 176.870 -0.096 0.000 1.114 149 L CA 0.564 55.326 54.840 -0.130 0.000 0.777 149 L CB -0.391 41.629 42.059 -0.065 0.000 0.910 149 L HN 0.136 nan 8.230 nan 0.000 0.440 150 L N -0.279 120.903 121.223 -0.068 0.000 2.275 150 L HA -0.130 4.210 4.340 0.000 0.000 0.215 150 L C 1.757 178.591 176.870 -0.061 0.000 1.119 150 L CA 0.710 55.512 54.840 -0.063 0.000 0.790 150 L CB -0.391 41.629 42.059 -0.065 0.000 0.919 150 L HN 0.360 nan 8.230 nan 0.000 0.443 151 N N -0.351 118.314 118.700 -0.057 0.000 2.398 151 N HA 0.167 4.907 4.740 0.000 0.000 0.188 151 N C 0.421 175.905 175.510 -0.042 0.000 1.122 151 N CA 0.345 53.371 53.050 -0.040 0.000 0.866 151 N CB 0.472 38.946 38.487 -0.023 0.000 0.970 151 N HN 0.269 nan 8.380 nan 0.000 0.462 152 L N 0.264 121.438 121.223 -0.082 0.000 2.416 152 L HA 0.368 4.708 4.340 0.000 0.000 0.263 152 L C 0.398 177.204 176.870 -0.107 0.000 1.065 152 L CA -0.619 54.163 54.840 -0.097 0.000 0.798 152 L CB 0.855 42.780 42.059 -0.224 0.000 1.267 152 L HN -0.102 nan 8.230 nan 0.000 0.467 153 Q N 0.591 120.320 119.800 -0.119 0.000 2.456 153 Q HA 0.535 4.875 4.340 0.000 0.000 0.284 153 Q C -1.400 174.413 176.000 -0.312 0.000 1.061 153 Q CA -0.673 54.973 55.803 -0.262 0.000 0.799 153 Q CB 3.288 31.762 28.738 -0.439 0.000 1.445 153 Q HN 0.460 nan 8.270 nan 0.000 0.411 154 I N 2.168 122.510 120.570 -0.380 0.000 2.359 154 I HA 0.277 4.447 4.170 0.000 0.000 0.284 154 I C -1.109 174.803 176.117 -0.342 0.000 1.018 154 I CA -0.576 60.575 61.300 -0.247 0.000 1.173 154 I CB 0.511 38.426 38.000 -0.141 0.000 1.326 154 I HN 0.435 nan 8.210 nan 0.000 0.462 155 Y N 6.457 126.730 120.300 -0.046 0.000 2.316 155 Y HA 0.417 4.967 4.550 0.000 0.000 0.331 155 Y C -0.141 175.866 175.900 0.178 0.000 1.083 155 Y CA -0.567 57.551 58.100 0.030 0.000 1.206 155 Y CB 1.074 39.486 38.460 -0.080 0.000 1.195 155 Y HN 0.382 nan 8.280 nan 0.000 0.497 156 L N 5.891 127.323 121.223 0.349 0.000 2.372 156 L HA 0.437 4.777 4.340 0.000 0.000 0.274 156 L C -1.610 175.484 176.870 0.374 0.000 0.988 156 L CA -1.123 53.922 54.840 0.342 0.000 0.833 156 L CB 0.657 42.809 42.059 0.154 0.000 1.236 156 L HN 0.594 nan 8.230 nan 0.000 0.410 157 Y N 4.620 125.063 120.300 0.238 0.000 2.487 157 Y HA 0.857 5.407 4.550 0.000 0.000 0.337 157 Y C -0.788 175.120 175.900 0.014 0.000 1.076 157 Y CA -0.445 57.689 58.100 0.055 0.000 1.115 157 Y CB 1.902 40.248 38.460 -0.191 0.000 1.235 157 Y HN 0.795 nan 8.280 nan 0.000 0.468 158 A N 2.353 124.670 122.820 -0.838 0.000 2.427 158 A HA 0.423 4.743 4.320 0.000 0.000 0.298 158 A C 0.177 177.190 177.584 -0.951 0.000 1.036 158 A CA -0.158 51.508 52.037 -0.618 0.000 0.701 158 A CB 0.892 19.727 19.000 -0.276 0.000 1.250 158 A HN 1.037 nan 8.150 nan 0.000 0.412 159 S N 1.157 116.553 115.700 -0.507 0.000 2.481 159 S HA 0.072 4.542 4.470 0.000 0.000 0.231 159 S C 0.389 174.887 174.600 -0.170 0.000 0.996 159 S CA 1.045 59.090 58.200 -0.258 0.000 0.942 159 S CB -0.193 63.016 63.200 0.016 0.000 0.768 159 S HN 0.740 nan 8.310 nan 0.000 0.520 160 E N 0.029 120.133 120.200 -0.160 0.000 2.433 160 E HA 0.668 5.018 4.350 0.000 0.000 0.273 160 E C -1.072 175.467 176.600 -0.101 0.000 0.950 160 E CA -1.125 55.216 56.400 -0.099 0.000 0.796 160 E CB 1.825 31.492 29.700 -0.055 0.000 1.330 160 E HN 0.238 nan 8.360 nan 0.000 0.455 161 A N 0.934 123.712 122.820 -0.069 0.000 2.540 161 A HA 0.334 4.654 4.320 0.000 0.000 0.239 161 A C -0.300 177.254 177.584 -0.049 0.000 1.061 161 A CA 0.038 52.041 52.037 -0.058 0.000 0.758 161 A CB 0.096 19.073 19.000 -0.038 0.000 0.991 161 A HN 0.246 nan 8.150 nan 0.000 0.502 162 V N 5.473 125.359 119.914 -0.047 0.000 2.569 162 V HA 0.317 4.437 4.120 0.000 0.000 0.301 162 V C -2.343 173.737 176.094 -0.024 0.000 1.044 162 V CA -1.346 60.933 62.300 -0.034 0.000 0.874 162 V CB 1.880 33.680 31.823 -0.038 0.000 1.002 162 V HN 0.822 nan 8.190 nan 0.000 0.424 163 P HA 0.143 nan 4.420 nan 0.000 0.270 163 P C -0.259 177.033 177.300 -0.013 0.000 1.221 163 P CA 0.220 63.312 63.100 -0.013 0.000 0.788 163 P CB 0.493 32.188 31.700 -0.009 0.000 0.904 164 A N 2.143 124.955 122.820 -0.012 0.000 2.332 164 A HA 0.291 4.611 4.320 0.000 0.000 0.258 164 A C 0.696 178.272 177.584 -0.014 0.000 1.087 164 A CA -0.048 51.981 52.037 -0.014 0.000 0.802 164 A CB -0.162 18.831 19.000 -0.013 0.000 1.042 164 A HN 0.618 nan 8.150 nan 0.000 0.489 165 K N -1.406 118.984 120.400 -0.018 0.000 3.529 165 K HA -0.260 4.060 4.320 0.000 0.000 0.313 165 K C 1.073 177.663 176.600 -0.016 0.000 1.316 165 K CA 1.605 57.880 56.287 -0.020 0.000 0.988 165 K CB -2.403 30.089 32.500 -0.014 0.000 1.252 165 K HN 1.271 nan 8.250 nan 0.000 0.438 166 A N 0.587 123.400 122.820 -0.012 0.000 2.209 166 A HA 0.230 4.550 4.320 0.000 0.000 0.212 166 A C 0.710 178.292 177.584 -0.003 0.000 1.158 166 A CA 0.919 52.954 52.037 -0.004 0.000 0.742 166 A CB 0.438 19.436 19.000 -0.003 0.000 0.790 166 A HN 0.045 nan 8.150 nan 0.000 0.472 167 V N 0.303 120.207 119.914 -0.017 0.000 2.623 167 V HA 0.342 4.462 4.120 0.000 0.000 0.304 167 V C -0.939 175.113 176.094 -0.069 0.000 1.054 167 V CA -0.611 61.675 62.300 -0.022 0.000 0.882 167 V CB 1.984 33.802 31.823 -0.008 0.000 1.002 167 V HN 0.002 nan 8.190 nan 0.000 0.424 168 V N 5.441 125.289 119.914 -0.111 0.000 2.435 168 V HA 0.485 4.605 4.120 0.000 0.000 0.290 168 V C -0.180 175.690 176.094 -0.373 0.000 1.030 168 V CA -0.670 61.478 62.300 -0.253 0.000 0.881 168 V CB 1.976 33.610 31.823 -0.316 0.000 0.983 168 V HN 0.585 nan 8.190 nan 0.000 0.445 169 V N 5.169 124.852 119.914 -0.385 0.000 2.333 169 V HA 0.358 4.478 4.120 0.000 0.000 0.274 169 V C -0.016 175.737 176.094 -0.568 0.000 1.028 169 V CA -0.632 61.447 62.300 -0.367 0.000 0.851 169 V CB 0.518 32.226 31.823 -0.192 0.000 1.000 169 V HN 0.783 nan 8.190 nan 0.000 0.456 170 H N 4.761 123.461 119.070 -0.615 0.000 2.548 170 H HA 0.519 5.075 4.556 0.000 0.000 0.331 170 H C -0.705 174.285 175.328 -0.563 0.000 1.093 170 H CA -0.485 55.101 56.048 -0.770 0.000 1.367 170 H CB 2.280 31.042 29.762 -1.668 0.000 1.455 170 H HN 0.365 nan 8.280 nan 0.000 0.519 171 L N 2.936 123.893 121.223 -0.444 0.000 2.410 171 L HA 0.279 4.619 4.340 0.000 0.000 0.270 171 L C -0.598 175.956 176.870 -0.528 0.000 0.983 171 L CA -0.313 54.211 54.840 -0.526 0.000 0.822 171 L CB 1.777 43.315 42.059 -0.869 0.000 1.285 171 L HN 0.615 nan 8.230 nan 0.000 0.409 172 E N 4.261 124.310 120.200 -0.251 0.000 2.220 172 E HA 0.511 4.861 4.350 0.000 0.000 0.256 172 E C -1.434 175.120 176.600 -0.076 0.000 0.881 172 E CA -0.632 55.695 56.400 -0.121 0.000 0.766 172 E CB 2.363 32.104 29.700 0.068 0.000 1.187 172 E HN 0.308 nan 8.360 nan 0.000 0.419 173 V N 2.905 122.785 119.914 -0.057 0.000 2.384 173 V HA 0.192 4.312 4.120 0.000 0.000 0.287 173 V C 0.093 176.260 176.094 0.123 0.000 1.020 173 V CA -0.752 61.596 62.300 0.081 0.000 0.850 173 V CB 1.435 33.369 31.823 0.185 0.000 0.987 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.454 125.718 120.200 0.106 0.000 2.194 174 E HA 0.465 4.815 4.350 0.000 0.000 0.284 174 E C -0.797 175.934 176.600 0.217 0.000 1.035 174 E CA -0.361 56.080 56.400 0.068 0.000 0.836 174 E CB 0.653 30.378 29.700 0.041 0.000 1.070 174 E HN 0.977 nan 8.360 nan 0.000 0.401 175 H N 0.276 119.540 119.070 0.324 0.000 2.990 175 H HA 0.390 4.946 4.556 0.000 0.000 0.343 175 H C -1.013 174.390 175.328 0.126 0.000 1.270 175 H CA -1.009 55.234 56.048 0.325 0.000 1.118 175 H CB 0.254 30.112 29.762 0.161 0.000 1.861 175 H HN 0.159 nan 8.280 nan 0.000 0.544 176 V N 1.498 121.391 119.914 -0.035 0.000 2.694 176 V HA 0.009 4.129 4.120 0.000 0.000 0.306 176 V C 1.084 177.171 176.094 -0.013 0.000 1.054 176 V CA 0.025 62.030 62.300 -0.493 0.000 1.161 176 V CB 0.069 31.627 31.823 -0.441 0.000 0.916 176 V HN 0.712 nan 8.190 nan 0.000 0.490 177 R N 6.645 127.072 120.500 -0.121 0.000 2.458 177 R HA 0.148 4.488 4.340 0.000 0.000 0.303 177 R C -2.053 174.181 176.300 -0.109 0.000 1.013 177 R CA -1.117 54.960 56.100 -0.039 0.000 1.026 177 R CB 0.469 30.733 30.300 -0.061 0.000 0.948 177 R HN 0.576 nan 8.270 nan 0.000 0.417 178 P HA 0.032 nan 4.420 nan 0.000 0.272 178 P C -0.847 176.179 177.300 -0.456 0.000 1.223 178 P CA -0.238 62.741 63.100 -0.202 0.000 0.784 178 P CB 1.006 32.630 31.700 -0.127 0.000 0.923 179 T N -0.305 113.989 114.554 -0.433 0.000 2.907 179 T HA 0.625 4.975 4.350 0.000 0.000 0.284 179 T C 0.070 174.454 174.700 -0.527 0.000 1.004 179 T CA -0.527 61.196 62.100 -0.628 0.000 1.063 179 T CB 0.242 68.946 68.868 -0.274 0.000 0.992 179 T HN 0.228 nan 8.240 nan 0.000 0.483 180 F N -0.538 119.408 119.950 -0.008 0.000 2.470 180 F HA 0.583 5.110 4.527 0.000 0.000 0.329 180 F C 0.294 176.079 175.800 -0.024 0.000 1.072 180 F CA -2.261 55.728 58.000 -0.019 0.000 0.989 180 F CB 0.085 39.066 39.000 -0.031 0.000 1.193 180 F HN 0.395 nan 8.300 nan 0.000 0.481 181 D N 1.035 121.548 120.400 0.189 0.000 2.417 181 D HA 0.050 4.690 4.640 0.000 0.000 0.250 181 D C -0.011 176.296 176.300 0.012 0.000 1.166 181 D CA 0.436 54.497 54.000 0.102 0.000 0.881 181 D CB 0.583 41.413 40.800 0.050 0.000 1.164 181 D HN 0.512 nan 8.370 nan 0.000 0.467 182 D N 2.938 123.324 120.400 -0.023 0.000 2.395 182 D HA 0.074 4.714 4.640 0.000 0.000 0.213 182 D C -0.403 175.450 176.300 -0.744 0.000 1.110 182 D CA 0.046 53.825 54.000 -0.368 0.000 0.835 182 D CB 0.303 40.825 40.800 -0.462 0.000 0.965 182 D HN 0.269 nan 8.370 nan 0.000 0.505 183 F N -0.302 119.580 119.950 -0.114 0.000 2.565 183 F HA 0.383 4.910 4.527 0.000 0.000 0.313 183 F C 0.281 175.999 175.800 -0.137 0.000 1.091 183 F CA -1.120 56.828 58.000 -0.088 0.000 0.915 183 F CB 1.210 40.214 39.000 0.006 0.000 1.208 183 F HN -0.310 nan 8.300 nan 0.000 0.453 184 F N 0.453 120.506 119.950 0.171 0.000 2.399 184 F HA 0.303 4.830 4.527 0.000 0.000 0.313 184 F C 1.144 177.004 175.800 0.100 0.000 1.202 184 F CA -0.072 57.981 58.000 0.089 0.000 1.192 184 F CB 0.643 39.668 39.000 0.042 0.000 1.256 184 F HN 0.299 nan 8.300 nan 0.000 0.558 185 T N 3.539 118.264 114.554 0.286 0.000 2.901 185 T HA 0.102 4.452 4.350 0.000 0.000 0.301 185 T C -2.060 172.725 174.700 0.142 0.000 1.012 185 T CA -0.807 61.388 62.100 0.158 0.000 1.135 185 T CB 0.427 69.356 68.868 0.102 0.000 0.936 185 T HN 0.275 nan 8.240 nan 0.000 0.539 186 P HA 0.098 nan 4.420 nan 0.000 0.235 186 P C 1.026 178.371 177.300 0.075 0.000 1.765 186 P CA -0.131 63.029 63.100 0.099 0.000 1.034 186 P CB -0.345 31.397 31.700 0.070 0.000 1.984 187 V N -1.526 118.417 119.914 0.049 0.000 2.379 187 V HA -0.177 3.943 4.120 0.000 0.000 0.243 187 V C 2.238 178.398 176.094 0.110 0.000 1.035 187 V CA 0.710 63.027 62.300 0.029 0.000 1.035 187 V CB -1.980 29.807 31.823 -0.059 0.000 0.673 187 V HN 0.139 nan 8.190 nan 0.000 0.457 188 Y N 1.086 121.388 120.300 0.003 0.000 2.102 188 Y HA -0.216 4.334 4.550 0.000 0.000 0.280 188 Y C 1.678 177.580 175.900 0.003 0.000 1.178 188 Y CA 1.365 59.462 58.100 -0.005 0.000 1.146 188 Y CB 0.156 38.608 38.460 -0.014 0.000 0.968 188 Y HN 0.377 nan 8.280 nan 0.000 0.504 189 R N 0.000 120.609 120.500 0.181 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.154 56.100 0.090 0.000 0.921 189 R CB 0.000 30.342 30.300 0.070 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535