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_N 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 52.031 52.037 -0.010 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 37 A N -0.204 122.608 122.820 -0.014 0.000 2.263 37 A HA 0.966 5.286 4.320 0.000 0.000 0.318 37 A C 0.936 178.509 177.584 -0.018 0.000 1.111 37 A CA 0.033 52.061 52.037 -0.016 0.000 0.901 37 A CB 0.412 19.403 19.000 -0.015 0.000 1.280 37 A HN 2.304 nan 8.150 nan 0.000 0.503 38 G N -1.698 107.090 108.800 -0.020 0.000 2.650 38 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 38 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 38 G C -0.479 174.404 174.900 -0.027 0.000 1.205 38 G CA -0.059 45.028 45.100 -0.022 0.000 0.781 38 G HN 0.806 nan 8.290 nan 0.000 0.648 39 Q N 0.109 119.891 119.800 -0.030 0.000 2.282 39 Q HA 0.334 4.674 4.340 0.000 0.000 0.205 39 Q C 2.075 178.052 176.000 -0.039 0.000 0.915 39 Q CA 1.047 56.828 55.803 -0.037 0.000 0.949 39 Q CB 0.407 29.122 28.738 -0.040 0.000 1.035 39 Q HN 1.080 nan 8.270 nan 0.000 0.484 40 G N -0.205 108.576 108.800 -0.032 0.000 3.141 40 G HA2 0.080 4.040 3.960 0.000 0.000 0.218 40 G HA3 0.080 4.040 3.960 0.000 0.000 0.218 40 G C 0.067 174.949 174.900 -0.030 0.000 1.170 40 G CA -0.213 44.869 45.100 -0.030 0.000 0.769 40 G HN 0.062 nan 8.290 nan 0.000 0.546 41 K N 0.074 120.455 120.400 -0.032 0.000 2.422 41 K HA 0.649 4.969 4.320 0.000 0.000 0.251 41 K C -0.488 176.090 176.600 -0.037 0.000 0.933 41 K CA -0.732 55.537 56.287 -0.030 0.000 0.798 41 K CB 2.611 35.096 32.500 -0.024 0.000 1.238 41 K HN 0.064 nan 8.250 nan 0.000 0.428 42 A N 1.867 124.665 122.820 -0.037 0.000 2.271 42 A HA 0.454 4.774 4.320 0.000 0.000 0.288 42 A C -0.371 177.193 177.584 -0.035 0.000 1.094 42 A CA -0.544 51.467 52.037 -0.044 0.000 0.828 42 A CB 0.253 19.227 19.000 -0.043 0.000 1.091 42 A HN 0.745 nan 8.150 nan 0.000 0.493 43 I N 0.217 120.765 120.570 -0.037 0.000 2.396 43 I HA 0.333 4.503 4.170 0.000 0.000 0.289 43 I C 0.265 176.369 176.117 -0.022 0.000 1.056 43 I CA -0.031 61.251 61.300 -0.030 0.000 1.365 43 I CB 0.229 38.209 38.000 -0.033 0.000 1.407 43 I HN 0.576 nan 8.210 nan 0.000 0.509 44 K N 6.464 126.854 120.400 -0.018 0.000 2.174 44 K HA 0.705 5.025 4.320 0.000 0.000 0.275 44 K C -0.270 176.323 176.600 -0.013 0.000 1.015 44 K CA -0.584 55.697 56.287 -0.010 0.000 0.933 44 K CB 1.020 33.518 32.500 -0.005 0.000 1.025 44 K HN 0.848 nan 8.250 nan 0.000 0.463 45 A N 4.539 127.358 122.820 -0.002 0.000 2.445 45 A HA 0.224 4.544 4.320 0.000 0.000 0.242 45 A C 0.474 178.057 177.584 -0.002 0.000 1.075 45 A CA -0.573 51.460 52.037 -0.005 0.000 0.777 45 A CB -0.235 18.782 19.000 0.029 0.000 1.013 45 A HN 0.847 nan 8.150 nan 0.000 0.493 46 I N -0.057 120.480 120.570 -0.056 0.000 2.779 46 I HA 0.491 4.661 4.170 0.000 0.000 0.285 46 I C 0.758 176.932 176.117 0.095 0.000 1.134 46 I CA -0.526 60.750 61.300 -0.041 0.000 1.398 46 I CB 0.525 38.420 38.000 -0.175 0.000 1.404 46 I HN 0.776 nan 8.210 nan 0.000 0.587 47 A N 4.337 127.219 122.820 0.103 0.000 2.598 47 A HA 0.318 4.638 4.320 0.000 0.000 0.239 47 A C 1.489 179.224 177.584 0.250 0.000 1.032 47 A CA 0.766 52.888 52.037 0.141 0.000 0.760 47 A CB -0.946 18.112 19.000 0.097 0.000 0.946 47 A HN 1.925 nan 8.150 nan 0.000 0.512 48 G N 0.728 109.633 108.800 0.176 0.000 2.225 48 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 48 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 48 G C 0.060 174.985 174.900 0.041 0.000 0.988 48 G CA 0.817 45.978 45.100 0.103 0.000 0.625 48 G HN 0.942 nan 8.290 nan 0.000 0.527 49 Y N 1.185 121.499 120.300 0.024 0.000 2.534 49 Y HA 0.712 5.262 4.550 0.000 0.000 0.329 49 Y C 0.804 176.690 175.900 -0.023 0.000 1.154 49 Y CA -0.478 57.627 58.100 0.009 0.000 1.192 49 Y CB 2.091 40.554 38.460 0.004 0.000 1.275 49 Y HN 0.559 nan 8.280 nan 0.000 0.491 50 S N 0.113 115.852 115.700 0.065 0.000 2.685 50 S HA 0.781 5.251 4.470 0.000 0.000 0.282 50 S C -1.399 173.110 174.600 -0.153 0.000 1.159 50 S CA -0.923 57.265 58.200 -0.019 0.000 0.833 50 S CB 1.476 64.675 63.200 -0.002 0.000 1.151 50 S HN 0.464 nan 8.310 nan 0.000 0.485 51 I N 1.803 122.324 120.570 -0.082 0.000 2.382 51 I HA 0.382 4.552 4.170 0.000 0.000 0.286 51 I C -0.461 175.663 176.117 0.012 0.000 1.002 51 I CA -0.449 60.811 61.300 -0.067 0.000 1.135 51 I CB 1.986 39.988 38.000 0.003 0.000 1.288 51 I HN 0.558 nan 8.210 nan 0.000 0.448 52 S N 6.381 122.122 115.700 0.069 0.000 2.480 52 S HA 0.483 4.953 4.470 0.000 0.000 0.286 52 S C -0.430 174.341 174.600 0.285 0.000 1.180 52 S CA -0.795 57.573 58.200 0.280 0.000 1.075 52 S CB 0.965 64.485 63.200 0.533 0.000 0.996 52 S HN 0.438 nan 8.310 nan 0.000 0.487 53 K N 2.165 122.739 120.400 0.290 0.000 2.316 53 K HA 0.678 4.998 4.320 0.000 0.000 0.251 53 K C -1.071 175.742 176.600 0.354 0.000 0.934 53 K CA -0.807 55.595 56.287 0.191 0.000 0.802 53 K CB 1.970 34.566 32.500 0.160 0.000 1.171 53 K HN 0.752 nan 8.250 nan 0.000 0.426 54 W N 0.905 122.244 121.300 0.065 0.000 3.005 54 W HA 0.378 5.038 4.660 0.000 0.000 0.343 54 W C -1.442 175.051 176.519 -0.043 0.000 1.243 54 W CA -0.797 56.562 57.345 0.022 0.000 1.186 54 W CB 0.527 29.993 29.460 0.009 0.000 1.453 54 W HN 0.644 nan 8.180 nan 0.000 0.575 55 E N 1.515 121.824 120.200 0.182 0.000 2.404 55 E HA 0.887 5.237 4.350 0.000 0.000 0.264 55 E C -1.368 175.243 176.600 0.019 0.000 0.946 55 E CA -1.589 54.749 56.400 -0.102 0.000 0.806 55 E CB 2.259 31.762 29.700 -0.328 0.000 1.334 55 E HN 1.002 nan 8.360 nan 0.000 0.429 56 A N 0.685 123.432 122.820 -0.121 0.000 2.491 56 A HA 0.465 4.785 4.320 0.000 0.000 0.293 56 A C -0.962 176.556 177.584 -0.111 0.000 1.047 56 A CA -0.658 51.344 52.037 -0.058 0.000 0.735 56 A CB 1.960 20.951 19.000 -0.014 0.000 1.281 56 A HN 0.388 nan 8.150 nan 0.000 0.398 57 S N 0.977 116.631 115.700 -0.077 0.000 2.584 57 S HA 0.598 5.068 4.470 0.000 0.000 0.273 57 S C 0.921 175.489 174.600 -0.054 0.000 1.311 57 S CA 0.315 58.471 58.200 -0.073 0.000 1.034 57 S CB 0.449 63.618 63.200 -0.051 0.000 0.939 57 S HN 1.748 nan 8.310 nan 0.000 0.513 58 S N 3.386 119.058 115.700 -0.048 0.000 2.624 58 S HA 0.413 4.883 4.470 0.000 0.000 0.263 58 S C -0.710 173.877 174.600 -0.023 0.000 1.287 58 S CA -0.642 57.540 58.200 -0.031 0.000 0.990 58 S CB 0.462 63.650 63.200 -0.021 0.000 0.950 58 S HN 0.709 nan 8.310 nan 0.000 0.561 59 D N 0.489 120.879 120.400 -0.017 0.000 2.269 59 D HA 0.546 5.186 4.640 0.000 0.000 0.244 59 D C 0.202 176.495 176.300 -0.011 0.000 0.992 59 D CA -0.312 53.680 54.000 -0.014 0.000 0.894 59 D CB 1.729 42.522 40.800 -0.012 0.000 1.248 59 D HN 0.869 nan 8.370 nan 0.000 0.468 60 A N 1.307 124.120 122.820 -0.011 0.000 2.583 60 A HA 0.215 4.535 4.320 0.000 0.000 0.231 60 A C 0.128 177.704 177.584 -0.014 0.000 1.065 60 A CA 0.402 52.431 52.037 -0.013 0.000 0.760 60 A CB 0.070 19.063 19.000 -0.012 0.000 1.001 60 A HN 0.626 nan 8.150 nan 0.000 0.509 61 I N 1.277 121.833 120.570 -0.023 0.000 2.571 61 I HA 0.457 4.627 4.170 0.000 0.000 0.289 61 I C 0.214 176.300 176.117 -0.051 0.000 1.115 61 I CA -0.334 60.947 61.300 -0.032 0.000 1.045 61 I CB 2.126 40.104 38.000 -0.036 0.000 1.238 61 I HN 0.877 nan 8.210 nan 0.000 0.424 62 T N 4.103 118.628 114.554 -0.048 0.000 2.913 62 T HA 0.679 5.029 4.350 0.000 0.000 0.287 62 T C 0.573 175.219 174.700 -0.091 0.000 1.008 62 T CA -0.344 61.724 62.100 -0.053 0.000 1.067 62 T CB 1.430 70.280 68.868 -0.030 0.000 0.996 62 T HN 0.871 nan 8.240 nan 0.000 0.513 63 A N 2.864 125.632 122.820 -0.087 0.000 2.603 63 A HA 0.253 4.573 4.320 0.000 0.000 0.235 63 A C 1.324 178.832 177.584 -0.127 0.000 1.035 63 A CA 0.005 51.972 52.037 -0.117 0.000 0.755 63 A CB -0.491 18.468 19.000 -0.068 0.000 0.954 63 A HN 0.999 nan 8.150 nan 0.000 0.511 64 K N -1.514 118.749 120.400 -0.229 0.000 3.495 64 K HA -0.258 4.062 4.320 0.000 0.000 0.315 64 K C 0.588 177.156 176.600 -0.054 0.000 1.301 64 K CA 1.554 57.767 56.287 -0.124 0.000 0.985 64 K CB -2.804 29.724 32.500 0.046 0.000 1.244 64 K HN 1.603 nan 8.250 nan 0.000 0.433 65 A N 0.864 123.610 122.820 -0.123 0.000 2.296 65 A HA 0.535 4.855 4.320 0.000 0.000 0.264 65 A C 0.249 177.866 177.584 0.054 0.000 1.097 65 A CA 0.493 52.526 52.037 -0.007 0.000 0.811 65 A CB 0.498 19.488 19.000 -0.017 0.000 1.072 65 A HN 0.169 nan 8.150 nan 0.000 0.495 66 T N 2.213 116.859 114.554 0.152 0.000 3.089 66 T HA 0.278 4.628 4.350 0.000 0.000 0.340 66 T C -0.680 174.156 174.700 0.227 0.000 1.008 66 T CA -0.617 61.642 62.100 0.265 0.000 1.096 66 T CB 0.172 69.270 68.868 0.383 0.000 1.024 66 T HN 0.645 nan 8.240 nan 0.000 0.477 67 N N 1.836 120.634 118.700 0.164 0.000 2.399 67 N HA 0.605 5.345 4.740 0.000 0.000 0.250 67 N C -0.085 175.485 175.510 0.100 0.000 1.272 67 N CA -0.582 52.531 53.050 0.105 0.000 0.928 67 N CB 0.551 39.069 38.487 0.050 0.000 1.158 67 N HN 0.739 nan 8.380 nan 0.000 0.463 68 A N 1.163 123.980 122.820 -0.003 0.000 3.127 68 A HA 0.294 4.614 4.320 0.000 0.000 0.319 68 A C 0.165 177.621 177.584 -0.213 0.000 1.104 68 A CA -0.727 51.188 52.037 -0.203 0.000 0.802 68 A CB -0.291 18.593 19.000 -0.194 0.000 1.193 68 A HN 0.620 nan 8.150 nan 0.000 0.479 69 M N 0.583 120.077 119.600 -0.177 0.000 2.198 69 M HA 0.591 5.071 4.480 0.000 0.000 0.315 69 M C 0.143 176.341 176.300 -0.170 0.000 1.134 69 M CA 0.031 55.252 55.300 -0.131 0.000 1.171 69 M CB 0.435 32.984 32.600 -0.085 0.000 1.413 69 M HN 0.522 nan 8.290 nan 0.000 0.467 70 S N 0.643 116.275 115.700 -0.113 0.000 2.607 70 S HA 0.721 5.191 4.470 0.000 0.000 0.303 70 S C -0.437 174.131 174.600 -0.052 0.000 1.086 70 S CA -0.988 57.150 58.200 -0.104 0.000 0.995 70 S CB 1.372 64.519 63.200 -0.088 0.000 1.084 70 S HN 0.545 nan 8.310 nan 0.000 0.507 71 I N 2.137 122.683 120.570 -0.041 0.000 2.556 71 I HA 0.246 4.416 4.170 0.000 0.000 0.284 71 I C 0.370 176.497 176.117 0.016 0.000 1.114 71 I CA 0.730 62.056 61.300 0.043 0.000 1.418 71 I CB 0.585 38.611 38.000 0.042 0.000 1.394 71 I HN 0.706 nan 8.210 nan 0.000 0.552 72 T N 7.194 121.765 114.554 0.027 0.000 2.864 72 T HA 0.479 4.829 4.350 0.000 0.000 0.299 72 T C -0.180 174.296 174.700 -0.374 0.000 1.011 72 T CA -0.643 61.379 62.100 -0.130 0.000 0.975 72 T CB 0.560 69.354 68.868 -0.122 0.000 0.962 72 T HN 0.080 nan 8.240 nan 0.000 0.448 73 L N 4.675 125.660 121.223 -0.397 0.000 2.483 73 L HA 0.303 4.643 4.340 0.000 0.000 0.276 73 L C -1.931 174.545 176.870 -0.657 0.000 1.213 73 L CA -1.308 53.139 54.840 -0.655 0.000 0.843 73 L CB -0.478 41.346 42.059 -0.391 0.000 1.107 73 L HN 0.376 nan 8.230 nan 0.000 0.487 74 P HA 0.048 nan 4.420 nan 0.000 0.275 74 P C 0.633 177.794 177.300 -0.231 0.000 1.228 74 P CA -0.243 62.592 63.100 -0.441 0.000 0.786 74 P CB 0.437 31.924 31.700 -0.354 0.000 0.927 75 H N 2.811 121.766 119.070 -0.191 0.000 2.292 75 H HA -0.235 4.321 4.556 0.000 0.000 0.292 75 H C 0.976 176.237 175.328 -0.113 0.000 1.100 75 H CA 2.437 58.405 56.048 -0.133 0.000 1.238 75 H CB -0.080 29.627 29.762 -0.092 0.000 1.355 75 H HN 0.448 nan 8.280 nan 0.000 0.484 76 E N 0.395 120.653 120.200 0.098 0.000 2.273 76 E HA -0.119 4.231 4.350 0.000 0.000 0.198 76 E C 2.223 178.796 176.600 -0.045 0.000 1.002 76 E CA 0.834 57.269 56.400 0.057 0.000 0.828 76 E CB -0.234 29.496 29.700 0.050 0.000 0.747 76 E HN 0.507 nan 8.360 nan 0.000 0.491 77 L N -0.178 120.973 121.223 -0.120 0.000 2.640 77 L HA 0.164 4.504 4.340 0.000 0.000 0.230 77 L C 1.318 178.069 176.870 -0.199 0.000 1.123 77 L CA 0.027 54.766 54.840 -0.168 0.000 0.900 77 L CB 0.287 42.227 42.059 -0.199 0.000 1.146 77 L HN -0.010 nan 8.230 nan 0.000 0.484 78 S N -0.359 115.199 115.700 -0.236 0.000 2.522 78 S HA -0.033 4.438 4.470 0.000 0.000 0.227 78 S C 1.185 175.665 174.600 -0.200 0.000 0.986 78 S CA 0.282 58.330 58.200 -0.253 0.000 0.929 78 S CB -0.151 62.830 63.200 -0.366 0.000 0.769 78 S HN 0.575 nan 8.310 nan 0.000 0.529 79 S N 1.381 116.982 115.700 -0.165 0.000 2.576 79 S HA 0.166 4.636 4.470 0.000 0.000 0.272 79 S C 0.892 175.430 174.600 -0.104 0.000 1.352 79 S CA -0.401 57.729 58.200 -0.117 0.000 1.021 79 S CB 0.668 63.818 63.200 -0.084 0.000 0.887 79 S HN 0.088 nan 8.310 nan 0.000 0.542 80 E N 1.021 121.172 120.200 -0.082 0.000 2.072 80 E HA -0.053 4.297 4.350 0.000 0.000 0.191 80 E C 1.877 178.434 176.600 -0.072 0.000 0.985 80 E CA 1.270 57.627 56.400 -0.072 0.000 0.801 80 E CB -0.295 29.371 29.700 -0.056 0.000 0.750 80 E HN 0.761 nan 8.360 nan 0.000 0.452 81 K N 0.644 121.002 120.400 -0.068 0.000 2.074 81 K HA -0.127 4.193 4.320 0.000 0.000 0.209 81 K C 1.466 178.012 176.600 -0.091 0.000 1.048 81 K CA 1.631 57.876 56.287 -0.070 0.000 0.926 81 K CB -0.143 32.319 32.500 -0.064 0.000 0.713 81 K HN 0.069 nan 8.250 nan 0.000 0.444 82 N N 0.319 118.955 118.700 -0.107 0.000 2.251 82 N HA -0.044 4.696 4.740 0.000 0.000 0.181 82 N C 1.019 176.443 175.510 -0.144 0.000 1.019 82 N CA 0.809 53.774 53.050 -0.141 0.000 0.862 82 N CB -0.063 38.330 38.487 -0.155 0.000 0.992 82 N HN 0.198 nan 8.380 nan 0.000 0.429 83 K N 1.020 121.346 120.400 -0.124 0.000 2.589 83 K HA -0.083 4.237 4.320 0.000 0.000 0.195 83 K C 0.377 176.927 176.600 -0.084 0.000 1.042 83 K CA 0.759 56.980 56.287 -0.109 0.000 0.940 83 K CB 0.008 32.450 32.500 -0.097 0.000 0.776 83 K HN 0.372 nan 8.250 nan 0.000 0.487 84 E N 0.100 120.249 120.200 -0.084 0.000 2.603 84 E HA 0.123 4.473 4.350 0.000 0.000 0.211 84 E C -0.548 176.016 176.600 -0.061 0.000 0.995 84 E CA -0.214 56.150 56.400 -0.060 0.000 0.990 84 E CB 0.534 30.203 29.700 -0.051 0.000 1.036 84 E HN 0.142 nan 8.360 nan 0.000 0.475 85 L N 2.254 123.423 121.223 -0.091 0.000 2.367 85 L HA 0.148 4.489 4.340 0.000 0.000 0.275 85 L C 0.518 177.375 176.870 -0.022 0.000 1.129 85 L CA 0.009 54.794 54.840 -0.093 0.000 0.839 85 L CB 0.468 42.419 42.059 -0.180 0.000 1.133 85 L HN -0.138 nan 8.230 nan 0.000 0.453 86 K N 2.437 122.846 120.400 0.014 0.000 2.350 86 K HA 0.260 4.580 4.320 0.000 0.000 0.279 86 K C -0.488 176.253 176.600 0.236 0.000 1.027 86 K CA -0.437 55.913 56.287 0.106 0.000 0.969 86 K CB 1.376 33.945 32.500 0.116 0.000 0.954 86 K HN 0.286 nan 8.250 nan 0.000 0.474 87 V N 2.120 122.179 119.914 0.241 0.000 2.785 87 V HA 0.220 4.340 4.120 0.000 0.000 0.300 87 V C 1.052 177.319 176.094 0.287 0.000 1.062 87 V CA 0.096 62.573 62.300 0.295 0.000 1.029 87 V CB 1.547 33.508 31.823 0.229 0.000 1.024 87 V HN 1.076 nan 8.190 nan 0.000 0.477 88 G N 3.373 112.311 108.800 0.230 0.000 2.694 88 G HA2 0.296 4.257 3.960 0.000 0.000 0.212 88 G HA3 0.296 4.257 3.960 0.000 0.000 0.212 88 G C 0.116 175.062 174.900 0.077 0.000 2.030 88 G CA -0.504 44.623 45.100 0.044 0.000 0.731 88 G HN 0.530 nan 8.290 nan 0.000 0.795 89 R N -0.883 119.646 120.500 0.049 0.000 2.573 89 R HA 0.652 4.992 4.340 0.000 0.000 0.272 89 R C -1.328 175.070 176.300 0.162 0.000 1.009 89 R CA -0.414 55.742 56.100 0.094 0.000 1.059 89 R CB 2.202 32.523 30.300 0.036 0.000 1.112 89 R HN 0.165 nan 8.270 nan 0.000 0.517 90 V N 3.093 123.154 119.914 0.244 0.000 2.638 90 V HA 0.352 4.472 4.120 0.000 0.000 0.306 90 V C -1.173 175.106 176.094 0.308 0.000 1.052 90 V CA -0.841 61.619 62.300 0.267 0.000 0.885 90 V CB 1.854 33.890 31.823 0.355 0.000 0.999 90 V HN 0.465 nan 8.190 nan 0.000 0.424 91 L N 5.545 126.890 121.223 0.203 0.000 2.346 91 L HA 0.789 5.129 4.340 0.000 0.000 0.276 91 L C -1.087 175.918 176.870 0.225 0.000 1.006 91 L CA -0.295 54.674 54.840 0.215 0.000 0.817 91 L CB 1.663 43.823 42.059 0.168 0.000 1.272 91 L HN 0.689 nan 8.230 nan 0.000 0.421 92 L N 5.804 127.192 121.223 0.275 0.000 2.406 92 L HA 0.657 4.997 4.340 0.000 0.000 0.272 92 L C -1.684 175.374 176.870 0.313 0.000 0.980 92 L CA -0.311 54.663 54.840 0.222 0.000 0.831 92 L CB 1.166 43.370 42.059 0.241 0.000 1.253 92 L HN 0.850 nan 8.230 nan 0.000 0.406 93 W N 4.548 125.900 121.300 0.086 0.000 3.029 93 W HA 0.646 5.306 4.660 0.000 0.000 0.339 93 W C -2.367 174.242 176.519 0.149 0.000 1.198 93 W CA -1.191 56.208 57.345 0.089 0.000 1.148 93 W CB 1.086 30.569 29.460 0.039 0.000 1.451 93 W HN 0.298 nan 8.180 nan 0.000 0.564 94 L N 1.876 123.325 121.223 0.376 0.000 2.334 94 L HA 0.795 5.135 4.340 0.000 0.000 0.273 94 L C 0.499 177.563 176.870 0.323 0.000 1.013 94 L CA -0.893 54.076 54.840 0.214 0.000 0.816 94 L CB 1.923 44.083 42.059 0.168 0.000 1.278 94 L HN 0.691 nan 8.230 nan 0.000 0.431 95 G N 3.368 112.283 108.800 0.192 0.000 2.660 95 G HA2 0.648 4.608 3.960 0.000 0.000 0.305 95 G HA3 0.648 4.608 3.960 0.000 0.000 0.305 95 G C -0.764 174.212 174.900 0.128 0.000 1.329 95 G CA -0.356 44.886 45.100 0.237 0.000 1.000 95 G HN 0.338 nan 8.290 nan 0.000 0.514 96 L N 2.089 123.387 121.223 0.124 0.000 2.334 96 L HA 0.532 4.872 4.340 0.000 0.000 0.270 96 L C -0.086 176.826 176.870 0.069 0.000 1.018 96 L CA -1.362 53.526 54.840 0.079 0.000 0.811 96 L CB 1.598 43.700 42.059 0.073 0.000 1.271 96 L HN 0.090 nan 8.230 nan 0.000 0.443 97 L N 2.077 123.329 121.223 0.048 0.000 2.426 97 L HA 0.149 4.489 4.340 0.000 0.000 0.271 97 L C -1.234 175.660 176.870 0.040 0.000 1.169 97 L CA -1.185 53.679 54.840 0.041 0.000 0.836 97 L CB 0.396 42.471 42.059 0.028 0.000 1.112 97 L HN 0.363 nan 8.230 nan 0.000 0.465 98 P HA -0.169 nan 4.420 nan 0.000 0.216 98 P C 1.655 178.971 177.300 0.027 0.000 1.150 98 P CA 1.552 64.672 63.100 0.034 0.000 0.843 98 P CB 0.276 31.994 31.700 0.029 0.000 0.787 99 S N -1.155 114.559 115.700 0.023 0.000 2.382 99 S HA -0.080 4.391 4.470 0.000 0.000 0.228 99 S C 1.047 175.657 174.600 0.016 0.000 1.027 99 S CA 0.418 58.628 58.200 0.017 0.000 0.991 99 S CB -1.723 61.485 63.200 0.014 0.000 0.823 99 S HN -0.077 nan 8.310 nan 0.000 0.469 100 V N 3.248 123.173 119.914 0.018 0.000 2.613 100 V HA 0.229 4.349 4.120 0.000 0.000 0.289 100 V C 0.861 176.965 176.094 0.016 0.000 0.985 100 V CA 0.331 62.640 62.300 0.016 0.000 1.181 100 V CB -1.792 30.045 31.823 0.022 0.000 0.883 100 V HN 0.680 nan 8.190 nan 0.000 0.465 101 A N 4.755 127.580 122.820 0.008 0.000 2.256 101 A HA 0.973 5.293 4.320 0.000 0.000 0.318 101 A C 0.743 178.329 177.584 0.004 0.000 1.103 101 A CA 0.242 52.284 52.037 0.008 0.000 0.860 101 A CB 1.103 20.106 19.000 0.005 0.000 1.182 101 A HN 2.126 nan 8.150 nan 0.000 0.501 102 G N -0.392 108.413 108.800 0.008 0.000 2.582 102 G HA2 0.063 4.023 3.960 0.000 0.000 0.222 102 G HA3 0.063 4.023 3.960 0.000 0.000 0.222 102 G C -0.334 174.581 174.900 0.024 0.000 1.311 102 G CA -0.025 45.079 45.100 0.007 0.000 0.915 102 G HN 1.044 nan 8.290 nan 0.000 0.528 103 R N -0.402 120.119 120.500 0.036 0.000 2.534 103 R HA 0.659 4.999 4.340 0.000 0.000 0.301 103 R C -0.493 175.867 176.300 0.099 0.000 0.961 103 R CA -0.945 55.200 56.100 0.076 0.000 0.871 103 R CB 0.757 31.120 30.300 0.104 0.000 1.170 103 R HN 0.491 nan 8.270 nan 0.000 0.446 104 I N 3.468 124.105 120.570 0.111 0.000 2.530 104 I HA 0.451 4.622 4.170 0.000 0.000 0.297 104 I C -0.351 175.882 176.117 0.194 0.000 1.011 104 I CA -0.776 60.609 61.300 0.141 0.000 1.107 104 I CB 1.714 39.777 38.000 0.105 0.000 1.285 104 I HN 0.589 nan 8.210 nan 0.000 0.436 105 K N 3.635 124.198 120.400 0.271 0.000 2.469 105 K HA 0.920 5.240 4.320 0.000 0.000 0.254 105 K C -1.185 175.711 176.600 0.492 0.000 0.939 105 K CA -0.735 55.734 56.287 0.304 0.000 0.812 105 K CB 3.273 35.838 32.500 0.108 0.000 1.301 105 K HN 0.784 nan 8.250 nan 0.000 0.433 106 A N 0.816 123.939 122.820 0.505 0.000 2.606 106 A HA 0.852 5.172 4.320 0.000 0.000 0.293 106 A C -1.291 176.443 177.584 0.250 0.000 1.082 106 A CA -0.716 51.559 52.037 0.396 0.000 0.685 106 A CB 0.938 20.081 19.000 0.240 0.000 1.284 106 A HN 1.032 nan 8.150 nan 0.000 0.408 107 C N -1.226 118.131 119.300 0.096 0.000 3.275 107 C HA 0.797 5.257 4.460 0.000 0.000 0.340 107 C C -1.376 173.670 174.990 0.093 0.000 1.366 107 C CA -0.696 58.391 59.018 0.115 0.000 1.227 107 C CB 0.647 28.342 27.740 -0.075 0.000 1.512 107 C HN 1.080 nan 8.230 nan 0.000 0.461 108 V N 1.654 121.631 119.914 0.106 0.000 2.448 108 V HA 0.908 5.028 4.120 0.000 0.000 0.295 108 V C 0.492 176.615 176.094 0.048 0.000 1.025 108 V CA 0.783 63.054 62.300 -0.049 0.000 0.859 108 V CB 1.002 32.639 31.823 -0.310 0.000 0.988 108 V HN 1.697 nan 8.190 nan 0.000 0.431 109 A N 3.861 126.760 122.820 0.133 0.000 2.581 109 A HA 0.747 5.067 4.320 0.000 0.000 0.290 109 A C -0.743 176.953 177.584 0.188 0.000 1.119 109 A CA -0.826 51.313 52.037 0.169 0.000 0.670 109 A CB 1.150 20.202 19.000 0.086 0.000 1.280 109 A HN 0.696 nan 8.150 nan 0.000 0.425 110 E N 0.902 121.189 120.200 0.145 0.000 2.392 110 E HA 0.199 4.549 4.350 0.000 0.000 0.259 110 E C -0.678 176.021 176.600 0.164 0.000 1.108 110 E CA -0.367 56.102 56.400 0.116 0.000 0.916 110 E CB 0.432 30.183 29.700 0.084 0.000 0.989 110 E HN 0.433 nan 8.360 nan 0.000 0.432 111 K N 1.979 122.460 120.400 0.136 0.000 2.504 111 K HA -0.135 4.185 4.320 0.000 0.000 0.278 111 K C -0.114 176.574 176.600 0.146 0.000 1.025 111 K CA 0.683 57.075 56.287 0.175 0.000 1.093 111 K CB 0.173 32.727 32.500 0.090 0.000 0.873 111 K HN 0.266 nan 8.250 nan 0.000 0.483 112 Q N 1.536 121.450 119.800 0.191 0.000 2.266 112 Q HA 0.391 4.731 4.340 0.000 0.000 0.261 112 Q C 0.386 176.419 176.000 0.054 0.000 0.985 112 Q CA -0.026 55.799 55.803 0.037 0.000 0.873 112 Q CB 1.826 30.459 28.738 -0.174 0.000 1.306 112 Q HN 0.648 nan 8.270 nan 0.000 0.447 113 A N 2.585 125.418 122.820 0.022 0.000 1.898 113 A HA -0.075 4.246 4.320 0.000 0.000 0.216 113 A C 0.397 178.000 177.584 0.031 0.000 1.181 113 A CA 1.214 53.268 52.037 0.028 0.000 0.620 113 A CB 0.047 19.056 19.000 0.016 0.000 0.819 113 A HN 0.570 nan 8.150 nan 0.000 0.442 114 Q N -1.833 117.972 119.800 0.009 0.000 2.339 114 Q HA 0.689 5.029 4.340 0.000 0.000 0.268 114 Q C 0.575 176.564 176.000 -0.018 0.000 1.027 114 Q CA 0.298 56.109 55.803 0.014 0.000 0.759 114 Q CB 1.505 30.247 28.738 0.008 0.000 1.244 114 Q HN 0.297 nan 8.270 nan 0.000 0.464 115 A N 3.854 126.704 122.820 0.051 0.000 1.869 115 A HA -0.263 4.057 4.320 0.000 0.000 0.218 115 A C 1.557 179.143 177.584 0.004 0.000 1.203 115 A CA 1.932 54.004 52.037 0.059 0.000 0.638 115 A CB -0.496 18.667 19.000 0.273 0.000 0.831 115 A HN 0.866 nan 8.150 nan 0.000 0.450 116 E N -0.534 119.729 120.200 0.105 0.000 2.113 116 E HA -0.312 4.038 4.350 0.000 0.000 0.210 116 E C 2.276 178.943 176.600 0.113 0.000 1.040 116 E CA 1.608 58.084 56.400 0.127 0.000 0.847 116 E CB -0.634 29.105 29.700 0.065 0.000 0.755 116 E HN 0.638 nan 8.360 nan 0.000 0.459 117 A N 1.141 123.966 122.820 0.008 0.000 2.076 117 A HA -0.096 4.224 4.320 0.000 0.000 0.220 117 A C 2.384 179.919 177.584 -0.082 0.000 1.160 117 A CA 1.767 53.789 52.037 -0.024 0.000 0.653 117 A CB -0.468 18.506 19.000 -0.044 0.000 0.801 117 A HN 0.302 nan 8.150 nan 0.000 0.455 118 A N -0.601 122.069 122.820 -0.250 0.000 1.917 118 A HA -0.107 4.213 4.320 0.000 0.000 0.219 118 A C 1.786 179.206 177.584 -0.273 0.000 1.182 118 A CA 1.596 53.368 52.037 -0.442 0.000 0.633 118 A CB -0.831 17.529 19.000 -1.067 0.000 0.819 118 A HN 0.525 nan 8.150 nan 0.000 0.448 119 F N 0.032 119.916 119.950 -0.110 0.000 2.546 119 F HA -0.104 4.423 4.527 0.000 0.000 0.298 119 F C 2.501 178.273 175.800 -0.045 0.000 1.120 119 F CA 1.373 59.343 58.000 -0.050 0.000 1.456 119 F CB -0.215 38.742 39.000 -0.071 0.000 1.088 119 F HN 0.333 nan 8.300 nan 0.000 0.572 120 Q N -0.462 119.390 119.800 0.086 0.000 2.398 120 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 120 Q C 1.855 177.864 176.000 0.015 0.000 0.932 120 Q CA 1.098 56.926 55.803 0.042 0.000 0.916 120 Q CB 0.381 29.131 28.738 0.020 0.000 1.024 120 Q HN 0.493 nan 8.270 nan 0.000 0.504 121 V N -4.630 115.281 119.914 -0.004 0.000 3.548 121 V HA 0.442 4.562 4.120 0.000 0.000 0.279 121 V C 0.760 176.857 176.094 0.005 0.000 1.446 121 V CA -0.134 62.163 62.300 -0.006 0.000 1.023 121 V CB 0.016 31.828 31.823 -0.018 0.000 0.820 121 V HN 0.047 nan 8.190 nan 0.000 0.438 122 A N 1.085 123.907 122.820 0.004 0.000 2.540 122 A HA 0.468 4.788 4.320 0.000 0.000 0.239 122 A C 0.870 178.504 177.584 0.083 0.000 1.061 122 A CA 0.091 52.166 52.037 0.064 0.000 0.758 122 A CB 0.008 19.031 19.000 0.039 0.000 0.991 122 A HN 0.537 nan 8.150 nan 0.000 0.502 123 L N 0.869 122.172 121.223 0.133 0.000 2.599 123 L HA 0.298 4.638 4.340 0.000 0.000 0.230 123 L C 0.901 177.727 176.870 -0.074 0.000 1.141 123 L CA 0.813 55.674 54.840 0.035 0.000 0.877 123 L CB -0.817 41.252 42.059 0.017 0.000 1.009 123 L HN 0.847 nan 8.230 nan 0.000 0.447 124 A N -0.536 122.234 122.820 -0.083 0.000 2.590 124 A HA 0.649 4.969 4.320 0.000 0.000 0.296 124 A C -1.359 176.174 177.584 -0.084 0.000 1.050 124 A CA -0.420 51.463 52.037 -0.257 0.000 0.697 124 A CB 1.478 20.033 19.000 -0.742 0.000 1.277 124 A HN -0.202 nan 8.150 nan 0.000 0.411 125 V N 0.858 120.762 119.914 -0.017 0.000 2.686 125 V HA 0.720 4.841 4.120 0.000 0.000 0.306 125 V C 0.414 176.574 176.094 0.109 0.000 1.065 125 V CA -0.209 62.158 62.300 0.111 0.000 0.894 125 V CB 1.764 33.705 31.823 0.197 0.000 1.004 125 V HN 1.772 nan 8.190 nan 0.000 0.424 126 A N 2.870 125.787 122.820 0.162 0.000 2.309 126 A HA 0.632 4.952 4.320 0.000 0.000 0.290 126 A C -0.397 177.290 177.584 0.171 0.000 1.206 126 A CA -0.028 52.101 52.037 0.154 0.000 0.850 126 A CB 0.220 19.331 19.000 0.184 0.000 1.118 126 A HN 0.788 nan 8.150 nan 0.000 0.523 127 D N 2.144 122.621 120.400 0.128 0.000 2.549 127 D HA 0.241 4.881 4.640 0.000 0.000 0.251 127 D C 1.203 177.560 176.300 0.095 0.000 1.153 127 D CA 0.213 54.281 54.000 0.114 0.000 0.861 127 D CB 1.720 42.569 40.800 0.082 0.000 1.207 127 D HN 0.410 nan 8.370 nan 0.000 0.543 128 S N 1.817 117.578 115.700 0.101 0.000 2.469 128 S HA -0.182 4.288 4.470 0.000 0.000 0.238 128 S C 1.615 176.253 174.600 0.063 0.000 0.998 128 S CA 1.342 59.593 58.200 0.086 0.000 0.957 128 S CB -0.263 62.989 63.200 0.087 0.000 0.764 128 S HN 0.381 nan 8.310 nan 0.000 0.514 129 S N 0.464 116.197 115.700 0.055 0.000 2.558 129 S HA 0.222 4.692 4.470 0.000 0.000 0.217 129 S C 0.682 175.300 174.600 0.031 0.000 0.975 129 S CA -0.431 57.793 58.200 0.039 0.000 0.912 129 S CB -0.133 63.087 63.200 0.034 0.000 0.776 129 S HN 0.287 nan 8.310 nan 0.000 0.526 130 K N 1.391 121.811 120.400 0.034 0.000 2.098 130 K HA 0.353 4.673 4.320 0.000 0.000 0.244 130 K C 0.989 177.600 176.600 0.019 0.000 1.014 130 K CA -0.630 55.670 56.287 0.023 0.000 0.917 130 K CB 0.377 32.890 32.500 0.023 0.000 1.072 130 K HN 0.010 nan 8.250 nan 0.000 0.477 131 E N 0.432 120.636 120.200 0.008 0.000 2.051 131 E HA -0.066 4.284 4.350 0.000 0.000 0.192 131 E C 0.207 176.806 176.600 -0.001 0.000 0.991 131 E CA 1.063 57.464 56.400 0.001 0.000 0.799 131 E CB 0.135 29.830 29.700 -0.007 0.000 0.748 131 E HN 0.207 nan 8.360 nan 0.000 0.449 132 V N 2.151 122.064 119.914 -0.002 0.000 2.311 132 V HA 0.121 4.241 4.120 0.000 0.000 0.275 132 V C 0.198 176.305 176.094 0.022 0.000 1.022 132 V CA -0.387 61.909 62.300 -0.006 0.000 0.830 132 V CB 1.640 33.450 31.823 -0.022 0.000 1.012 132 V HN -0.169 nan 8.190 nan 0.000 0.452 133 V N 5.060 125.001 119.914 0.045 0.000 2.071 133 V HA 0.682 4.802 4.120 0.000 0.000 0.254 133 V C 0.632 176.808 176.094 0.137 0.000 1.456 133 V CA 0.372 62.728 62.300 0.093 0.000 1.383 133 V CB -0.327 31.568 31.823 0.119 0.000 1.433 133 V HN 0.984 nan 8.190 nan 0.000 0.499 134 A N 2.649 125.530 122.820 0.103 0.000 2.609 134 A HA 0.970 5.290 4.320 0.000 0.000 0.291 134 A C -0.798 176.824 177.584 0.063 0.000 1.096 134 A CA -0.204 51.913 52.037 0.133 0.000 0.684 134 A CB 1.831 20.889 19.000 0.096 0.000 1.282 134 A HN 0.998 nan 8.150 nan 0.000 0.412 135 A N 0.555 123.412 122.820 0.062 0.000 2.353 135 A HA 0.690 5.010 4.320 0.000 0.000 0.299 135 A C -0.804 176.681 177.584 -0.166 0.000 1.089 135 A CA -0.343 51.631 52.037 -0.106 0.000 0.736 135 A CB 0.894 19.848 19.000 -0.078 0.000 1.195 135 A HN 1.543 nan 8.150 nan 0.000 0.447 136 M N 3.390 122.831 119.600 -0.265 0.000 2.044 136 M HA 0.513 4.993 4.480 0.000 0.000 0.333 136 M C -1.986 174.142 176.300 -0.286 0.000 1.004 136 M CA -0.579 54.625 55.300 -0.160 0.000 0.954 136 M CB -0.092 32.459 32.600 -0.083 0.000 1.468 136 M HN 0.495 nan 8.290 nan 0.000 0.414 137 Y N 4.141 124.456 120.300 0.026 0.000 2.600 137 Y HA 0.238 4.789 4.550 0.000 0.000 0.351 137 Y C 1.575 177.443 175.900 -0.052 0.000 1.042 137 Y CA -0.046 58.026 58.100 -0.046 0.000 1.333 137 Y CB -0.005 38.427 38.460 -0.046 0.000 1.172 137 Y HN 0.708 nan 8.280 nan 0.000 0.517 138 T N 0.619 115.171 114.554 -0.004 0.000 2.777 138 T HA -0.133 4.217 4.350 0.000 0.000 0.266 138 T C 0.848 175.540 174.700 -0.014 0.000 1.040 138 T CA 1.807 63.900 62.100 -0.012 0.000 1.141 138 T CB 0.021 68.865 68.868 -0.040 0.000 0.868 138 T HN 0.639 nan 8.240 nan 0.000 0.444 139 D N -0.770 119.603 120.400 -0.045 0.000 2.510 139 D HA 0.326 4.966 4.640 0.000 0.000 0.234 139 D C 1.966 178.186 176.300 -0.132 0.000 1.178 139 D CA 0.308 54.273 54.000 -0.057 0.000 0.816 139 D CB 0.162 40.934 40.800 -0.047 0.000 1.143 139 D HN 0.272 nan 8.370 nan 0.000 0.526 140 A N 0.765 123.426 122.820 -0.266 0.000 1.958 140 A HA -0.184 4.136 4.320 0.000 0.000 0.221 140 A C 1.367 178.513 177.584 -0.730 0.000 1.178 140 A CA 1.439 53.118 52.037 -0.597 0.000 0.642 140 A CB -0.719 17.716 19.000 -0.943 0.000 0.816 140 A HN 0.257 nan 8.150 nan 0.000 0.453 141 F N -1.816 118.162 119.950 0.047 0.000 2.724 141 F HA 0.298 4.825 4.527 0.000 0.000 0.310 141 F C 0.732 176.560 175.800 0.047 0.000 1.107 141 F CA -0.704 57.312 58.000 0.027 0.000 1.218 141 F CB 0.293 39.294 39.000 0.003 0.000 1.042 141 F HN -0.013 nan 8.300 nan 0.000 0.540 142 R N 1.240 121.816 120.500 0.127 0.000 2.522 142 R HA 0.354 4.694 4.340 0.000 0.000 0.284 142 R C 1.233 177.597 176.300 0.108 0.000 1.032 142 R CA 1.454 57.618 56.100 0.107 0.000 1.049 142 R CB 0.226 30.552 30.300 0.043 0.000 0.956 142 R HN 0.520 nan 8.270 nan 0.000 0.422 143 G N 2.391 111.267 108.800 0.127 0.000 2.345 143 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 143 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 143 G C 0.302 175.268 174.900 0.109 0.000 1.058 143 G CA 0.040 45.206 45.100 0.109 0.000 0.632 143 G HN 0.952 nan 8.290 nan 0.000 0.508 144 A N 0.188 123.085 122.820 0.128 0.000 2.307 144 A HA 0.684 5.004 4.320 0.000 0.000 0.271 144 A C 0.994 178.635 177.584 0.095 0.000 1.188 144 A CA 1.944 54.047 52.037 0.109 0.000 0.810 144 A CB -0.107 18.976 19.000 0.138 0.000 1.123 144 A HN 2.086 nan 8.150 nan 0.000 0.509 145 T N -2.658 111.932 114.554 0.059 0.000 2.901 145 T HA 0.618 4.968 4.350 0.000 0.000 0.293 145 T C -0.074 174.635 174.700 0.015 0.000 1.084 145 T CA -0.839 61.285 62.100 0.039 0.000 1.008 145 T CB 0.391 69.265 68.868 0.010 0.000 1.170 145 T HN 0.529 nan 8.240 nan 0.000 0.509 146 L N 1.165 122.385 121.223 -0.005 0.000 2.472 146 L HA 0.386 4.726 4.340 0.000 0.000 0.273 146 L C 2.039 178.882 176.870 -0.046 0.000 1.254 146 L CA 1.033 55.858 54.840 -0.024 0.000 0.823 146 L CB -0.571 41.436 42.059 -0.085 0.000 1.096 146 L HN 1.252 nan 8.230 nan 0.000 0.521 147 G N 0.014 108.779 108.800 -0.057 0.000 2.640 147 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 147 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 147 G C 0.712 175.580 174.900 -0.053 0.000 1.222 147 G CA 0.485 45.546 45.100 -0.064 0.000 0.729 147 G HN 0.698 nan 8.290 nan 0.000 0.516 148 D N 1.047 121.422 120.400 -0.041 0.000 2.144 148 D HA 0.042 4.682 4.640 0.000 0.000 0.199 148 D C 2.618 178.873 176.300 -0.074 0.000 0.984 148 D CA 1.137 55.114 54.000 -0.039 0.000 0.834 148 D CB -0.310 40.482 40.800 -0.014 0.000 0.955 148 D HN 0.506 nan 8.370 nan 0.000 0.465 149 L N 0.110 121.279 121.223 -0.091 0.000 2.261 149 L HA -0.149 4.191 4.340 0.000 0.000 0.216 149 L C 2.083 178.893 176.870 -0.100 0.000 1.114 149 L CA 0.573 55.330 54.840 -0.139 0.000 0.777 149 L CB -0.433 41.585 42.059 -0.069 0.000 0.910 149 L HN 0.136 nan 8.230 nan 0.000 0.440 150 L N -0.289 120.891 121.223 -0.072 0.000 2.275 150 L HA -0.130 4.210 4.340 0.000 0.000 0.215 150 L C 1.809 178.640 176.870 -0.064 0.000 1.119 150 L CA 0.718 55.518 54.840 -0.066 0.000 0.790 150 L CB -0.401 41.617 42.059 -0.067 0.000 0.919 150 L HN 0.363 nan 8.230 nan 0.000 0.443 151 N N -0.347 118.315 118.700 -0.062 0.000 2.398 151 N HA 0.158 4.898 4.740 0.000 0.000 0.188 151 N C 0.451 175.932 175.510 -0.049 0.000 1.122 151 N CA 0.351 53.374 53.050 -0.045 0.000 0.866 151 N CB 0.452 38.922 38.487 -0.028 0.000 0.970 151 N HN 0.270 nan 8.380 nan 0.000 0.462 152 L N 0.368 121.537 121.223 -0.091 0.000 2.416 152 L HA 0.347 4.687 4.340 0.000 0.000 0.263 152 L C 0.442 177.242 176.870 -0.117 0.000 1.065 152 L CA -0.575 54.201 54.840 -0.107 0.000 0.798 152 L CB 0.827 42.744 42.059 -0.238 0.000 1.267 152 L HN -0.100 nan 8.230 nan 0.000 0.467 153 Q N 0.647 120.369 119.800 -0.130 0.000 2.456 153 Q HA 0.546 4.886 4.340 0.000 0.000 0.284 153 Q C -1.366 174.436 176.000 -0.330 0.000 1.061 153 Q CA -0.708 54.926 55.803 -0.282 0.000 0.799 153 Q CB 3.291 31.737 28.738 -0.488 0.000 1.445 153 Q HN 0.462 nan 8.270 nan 0.000 0.411 154 I N 2.119 122.457 120.570 -0.386 0.000 2.359 154 I HA 0.281 4.451 4.170 0.000 0.000 0.284 154 I C -1.109 174.802 176.117 -0.343 0.000 1.018 154 I CA -0.570 60.581 61.300 -0.249 0.000 1.173 154 I CB 0.541 38.458 38.000 -0.139 0.000 1.326 154 I HN 0.439 nan 8.210 nan 0.000 0.462 155 Y N 6.476 126.750 120.300 -0.043 0.000 2.316 155 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 155 Y C -0.164 175.836 175.900 0.167 0.000 1.083 155 Y CA -0.587 57.529 58.100 0.027 0.000 1.206 155 Y CB 1.155 39.563 38.460 -0.087 0.000 1.195 155 Y HN 0.377 nan 8.280 nan 0.000 0.497 156 L N 5.654 127.091 121.223 0.358 0.000 2.404 156 L HA 0.426 4.766 4.340 0.000 0.000 0.272 156 L C -1.677 175.417 176.870 0.373 0.000 0.980 156 L CA -1.076 53.971 54.840 0.346 0.000 0.836 156 L CB 0.704 42.859 42.059 0.160 0.000 1.238 156 L HN 0.598 nan 8.230 nan 0.000 0.408 157 Y N 4.590 125.040 120.300 0.249 0.000 2.457 157 Y HA 0.866 5.416 4.550 0.000 0.000 0.333 157 Y C -0.726 175.185 175.900 0.019 0.000 1.119 157 Y CA -0.353 57.785 58.100 0.063 0.000 1.143 157 Y CB 1.875 40.224 38.460 -0.186 0.000 1.230 157 Y HN 0.803 nan 8.280 nan 0.000 0.469 158 A N 2.179 124.480 122.820 -0.866 0.000 2.455 158 A HA 0.436 4.756 4.320 0.000 0.000 0.300 158 A C 0.072 177.088 177.584 -0.947 0.000 1.040 158 A CA -0.168 51.506 52.037 -0.604 0.000 0.697 158 A CB 0.952 19.791 19.000 -0.268 0.000 1.265 158 A HN 1.020 nan 8.150 nan 0.000 0.407 159 S N 0.808 116.236 115.700 -0.454 0.000 2.496 159 S HA 0.139 4.609 4.470 0.000 0.000 0.224 159 S C 0.366 174.872 174.600 -0.156 0.000 0.996 159 S CA 0.842 58.904 58.200 -0.230 0.000 0.927 159 S CB -0.165 63.052 63.200 0.029 0.000 0.774 159 S HN 0.732 nan 8.310 nan 0.000 0.524 160 E N 0.059 120.169 120.200 -0.149 0.000 2.433 160 E HA 0.666 5.016 4.350 0.000 0.000 0.273 160 E C -1.153 175.389 176.600 -0.096 0.000 0.950 160 E CA -1.169 55.176 56.400 -0.092 0.000 0.796 160 E CB 1.814 31.484 29.700 -0.050 0.000 1.330 160 E HN 0.231 nan 8.360 nan 0.000 0.455 161 A N 0.949 123.730 122.820 -0.065 0.000 2.520 161 A HA 0.342 4.662 4.320 0.000 0.000 0.245 161 A C -0.328 177.229 177.584 -0.044 0.000 1.072 161 A CA 0.019 52.024 52.037 -0.054 0.000 0.761 161 A CB 0.060 19.039 19.000 -0.036 0.000 1.004 161 A HN 0.240 nan 8.150 nan 0.000 0.499 162 V N 5.819 125.707 119.914 -0.043 0.000 2.569 162 V HA 0.314 4.434 4.120 0.000 0.000 0.301 162 V C -2.302 173.780 176.094 -0.021 0.000 1.044 162 V CA -1.367 60.915 62.300 -0.030 0.000 0.874 162 V CB 1.858 33.661 31.823 -0.033 0.000 1.002 162 V HN 0.821 nan 8.190 nan 0.000 0.424 163 P HA 0.147 nan 4.420 nan 0.000 0.270 163 P C -0.273 177.021 177.300 -0.011 0.000 1.221 163 P CA 0.187 63.280 63.100 -0.011 0.000 0.788 163 P CB 0.496 32.192 31.700 -0.007 0.000 0.904 164 A N 1.982 124.797 122.820 -0.010 0.000 2.332 164 A HA 0.302 4.622 4.320 0.000 0.000 0.258 164 A C 0.660 178.238 177.584 -0.011 0.000 1.087 164 A CA -0.068 51.962 52.037 -0.011 0.000 0.802 164 A CB -0.161 18.833 19.000 -0.011 0.000 1.042 164 A HN 0.615 nan 8.150 nan 0.000 0.489 165 K N -1.418 118.973 120.400 -0.015 0.000 3.529 165 K HA -0.255 4.065 4.320 0.000 0.000 0.313 165 K C 1.053 177.646 176.600 -0.012 0.000 1.316 165 K CA 1.567 57.844 56.287 -0.017 0.000 0.988 165 K CB -2.400 30.093 32.500 -0.012 0.000 1.252 165 K HN 1.258 nan 8.250 nan 0.000 0.438 166 A N 0.527 123.342 122.820 -0.008 0.000 2.206 166 A HA 0.231 4.551 4.320 0.000 0.000 0.211 166 A C 0.712 178.298 177.584 0.003 0.000 1.158 166 A CA 0.900 52.937 52.037 0.000 0.000 0.761 166 A CB 0.468 19.469 19.000 0.001 0.000 0.801 166 A HN 0.042 nan 8.150 nan 0.000 0.473 167 V N 0.440 120.349 119.914 -0.009 0.000 2.569 167 V HA 0.323 4.443 4.120 0.000 0.000 0.301 167 V C -0.927 175.133 176.094 -0.056 0.000 1.044 167 V CA -0.614 61.679 62.300 -0.011 0.000 0.874 167 V CB 1.947 33.771 31.823 0.003 0.000 1.002 167 V HN 0.005 nan 8.190 nan 0.000 0.424 168 V N 5.618 125.477 119.914 -0.092 0.000 2.394 168 V HA 0.442 4.562 4.120 0.000 0.000 0.282 168 V C -0.080 175.807 176.094 -0.344 0.000 1.031 168 V CA -0.643 61.518 62.300 -0.232 0.000 0.881 168 V CB 1.867 33.512 31.823 -0.296 0.000 0.982 168 V HN 0.587 nan 8.190 nan 0.000 0.451 169 V N 5.445 125.148 119.914 -0.352 0.000 2.348 169 V HA 0.334 4.454 4.120 0.000 0.000 0.270 169 V C 0.067 175.832 176.094 -0.549 0.000 1.037 169 V CA -0.594 61.505 62.300 -0.335 0.000 0.872 169 V CB 0.434 32.151 31.823 -0.175 0.000 1.002 169 V HN 0.777 nan 8.190 nan 0.000 0.464 170 H N 4.870 123.572 119.070 -0.615 0.000 2.502 170 H HA 0.494 5.050 4.556 0.000 0.000 0.327 170 H C -0.703 174.273 175.328 -0.587 0.000 1.099 170 H CA -0.524 55.049 56.048 -0.792 0.000 1.323 170 H CB 2.270 31.014 29.762 -1.697 0.000 1.450 170 H HN 0.361 nan 8.280 nan 0.000 0.502 171 L N 3.042 123.980 121.223 -0.475 0.000 2.385 171 L HA 0.283 4.623 4.340 0.000 0.000 0.273 171 L C -0.533 176.014 176.870 -0.539 0.000 0.990 171 L CA -0.329 54.185 54.840 -0.543 0.000 0.821 171 L CB 1.735 43.271 42.059 -0.872 0.000 1.279 171 L HN 0.614 nan 8.230 nan 0.000 0.412 172 E N 4.169 124.215 120.200 -0.256 0.000 2.255 172 E HA 0.507 4.857 4.350 0.000 0.000 0.256 172 E C -1.448 175.107 176.600 -0.074 0.000 0.887 172 E CA -0.619 55.706 56.400 -0.125 0.000 0.782 172 E CB 2.322 32.060 29.700 0.062 0.000 1.214 172 E HN 0.309 nan 8.360 nan 0.000 0.417 173 V N 2.844 122.725 119.914 -0.056 0.000 2.384 173 V HA 0.207 4.327 4.120 0.000 0.000 0.287 173 V C 0.064 176.211 176.094 0.089 0.000 1.020 173 V CA -0.756 61.589 62.300 0.075 0.000 0.850 173 V CB 1.477 33.416 31.823 0.194 0.000 0.987 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.322 125.574 120.200 0.087 0.000 2.167 174 E HA 0.471 4.821 4.350 0.000 0.000 0.284 174 E C -0.824 175.894 176.600 0.198 0.000 1.016 174 E CA -0.395 56.034 56.400 0.050 0.000 0.817 174 E CB 0.656 30.377 29.700 0.035 0.000 1.080 174 E HN 0.975 nan 8.360 nan 0.000 0.397 175 H N 0.390 119.653 119.070 0.322 0.000 2.977 175 H HA 0.407 4.963 4.556 0.000 0.000 0.350 175 H C -0.981 174.435 175.328 0.147 0.000 1.238 175 H CA -1.020 55.226 56.048 0.329 0.000 1.124 175 H CB 0.261 30.121 29.762 0.164 0.000 1.866 175 H HN 0.149 nan 8.280 nan 0.000 0.550 176 V N 1.556 121.462 119.914 -0.014 0.000 2.673 176 V HA 0.037 4.157 4.120 0.000 0.000 0.303 176 V C 1.081 177.169 176.094 -0.010 0.000 1.046 176 V CA -0.055 61.951 62.300 -0.489 0.000 1.126 176 V CB 0.109 31.657 31.823 -0.459 0.000 0.934 176 V HN 0.705 nan 8.190 nan 0.000 0.487 177 R N 6.611 127.054 120.500 -0.096 0.000 2.484 177 R HA 0.164 4.504 4.340 0.000 0.000 0.293 177 R C -2.016 174.220 176.300 -0.106 0.000 1.023 177 R CA -1.106 54.987 56.100 -0.011 0.000 1.037 177 R CB 0.524 30.805 30.300 -0.031 0.000 0.951 177 R HN 0.580 nan 8.270 nan 0.000 0.418 178 P HA 0.033 nan 4.420 nan 0.000 0.272 178 P C -0.875 176.142 177.300 -0.471 0.000 1.230 178 P CA -0.247 62.722 63.100 -0.218 0.000 0.788 178 P CB 0.828 32.442 31.700 -0.144 0.000 0.949 179 T N -0.793 113.495 114.554 -0.444 0.000 2.907 179 T HA 0.631 4.982 4.350 0.000 0.000 0.284 179 T C -0.019 174.346 174.700 -0.557 0.000 1.004 179 T CA -0.521 61.198 62.100 -0.635 0.000 1.063 179 T CB 0.233 68.925 68.868 -0.292 0.000 0.992 179 T HN 0.240 nan 8.240 nan 0.000 0.483 180 F N -0.566 119.371 119.950 -0.021 0.000 2.507 180 F HA 0.579 5.106 4.527 0.000 0.000 0.327 180 F C 0.225 176.000 175.800 -0.042 0.000 1.068 180 F CA -2.169 55.812 58.000 -0.032 0.000 0.965 180 F CB 0.221 39.195 39.000 -0.043 0.000 1.192 180 F HN 0.389 nan 8.300 nan 0.000 0.476 181 D N 1.233 121.737 120.400 0.173 0.000 2.425 181 D HA 0.045 4.685 4.640 0.000 0.000 0.247 181 D C 0.114 176.409 176.300 -0.008 0.000 1.147 181 D CA 0.502 54.552 54.000 0.083 0.000 0.879 181 D CB 0.790 41.615 40.800 0.043 0.000 1.179 181 D HN 0.539 nan 8.370 nan 0.000 0.456 182 D N 2.415 122.764 120.400 -0.085 0.000 2.417 182 D HA 0.048 4.689 4.640 0.000 0.000 0.207 182 D C -0.130 175.793 176.300 -0.629 0.000 1.075 182 D CA 0.181 53.947 54.000 -0.391 0.000 0.851 182 D CB 0.405 40.870 40.800 -0.557 0.000 0.976 182 D HN 0.288 nan 8.370 nan 0.000 0.505 183 F N -0.163 119.752 119.950 -0.058 0.000 2.522 183 F HA 0.397 4.924 4.527 0.000 0.000 0.324 183 F C 0.483 176.256 175.800 -0.045 0.000 1.077 183 F CA -1.154 56.832 58.000 -0.023 0.000 0.944 183 F CB 1.172 40.198 39.000 0.043 0.000 1.175 183 F HN -0.326 nan 8.300 nan 0.000 0.468 184 F N 0.287 120.370 119.950 0.221 0.000 2.390 184 F HA 0.291 4.818 4.527 0.000 0.000 0.307 184 F C 1.117 177.003 175.800 0.144 0.000 1.227 184 F CA -0.132 57.954 58.000 0.143 0.000 1.179 184 F CB 0.583 39.653 39.000 0.117 0.000 1.280 184 F HN 0.290 nan 8.300 nan 0.000 0.548 185 T N 3.227 117.993 114.554 0.353 0.000 2.919 185 T HA 0.139 4.489 4.350 0.000 0.000 0.302 185 T C -2.254 172.554 174.700 0.181 0.000 1.031 185 T CA -0.845 61.376 62.100 0.201 0.000 1.127 185 T CB 0.433 69.389 68.868 0.146 0.000 0.952 185 T HN 0.234 nan 8.240 nan 0.000 0.540 186 P HA 0.153 nan 4.420 nan 0.000 0.268 186 P C 0.727 178.059 177.300 0.052 0.000 1.541 186 P CA -0.232 62.924 63.100 0.093 0.000 1.093 186 P CB 0.293 32.024 31.700 0.052 0.000 1.551 187 V N 1.171 121.115 119.914 0.050 0.000 2.690 187 V HA 0.139 4.259 4.120 0.000 0.000 0.240 187 V C 0.882 176.890 176.094 -0.143 0.000 1.078 187 V CA 0.401 62.666 62.300 -0.059 0.000 1.102 187 V CB -1.563 30.198 31.823 -0.104 0.000 0.800 187 V HN 0.104 nan 8.190 nan 0.000 0.479 188 Y N 5.166 125.459 120.300 -0.012 0.000 2.604 188 Y HA 0.293 4.843 4.550 0.000 0.000 0.341 188 Y C 1.547 177.444 175.900 -0.004 0.000 1.249 188 Y CA -0.497 57.594 58.100 -0.014 0.000 1.926 188 Y CB -0.832 37.613 38.460 -0.025 0.000 1.941 188 Y HN 0.467 nan 8.280 nan 0.000 0.426 189 R N 0.000 120.505 120.500 0.009 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.109 56.100 0.016 0.000 0.921 189 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535