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_O 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 52.030 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 -0.228 122.585 122.820 -0.012 0.000 2.594 37 A HA 0.621 4.941 4.320 0.000 0.000 0.292 37 A C 0.762 178.337 177.584 -0.014 0.000 1.026 37 A CA 0.550 52.579 52.037 -0.013 0.000 0.983 37 A CB -0.195 18.799 19.000 -0.011 0.000 1.233 37 A HN 1.469 nan 8.150 nan 0.000 0.519 38 G N 0.132 108.923 108.800 -0.015 0.000 4.465 38 G HA2 0.439 4.399 3.960 0.000 0.000 0.330 38 G HA3 0.439 4.399 3.960 0.000 0.000 0.330 38 G C -0.248 174.640 174.900 -0.020 0.000 1.475 38 G CA -0.302 44.788 45.100 -0.016 0.000 0.955 38 G HN 0.151 nan 8.290 nan 0.000 0.516 39 Q N 0.868 120.655 119.800 -0.023 0.000 2.516 39 Q HA 0.236 4.576 4.340 0.000 0.000 0.245 39 Q C 1.506 177.487 176.000 -0.031 0.000 0.958 39 Q CA 0.287 56.073 55.803 -0.028 0.000 0.959 39 Q CB 0.376 29.096 28.738 -0.030 0.000 1.403 39 Q HN 0.448 nan 8.270 nan 0.000 0.405 40 G N -0.070 108.714 108.800 -0.027 0.000 4.044 40 G HA2 0.201 4.161 3.960 0.000 0.000 0.297 40 G HA3 0.201 4.161 3.960 0.000 0.000 0.297 40 G C -0.160 174.723 174.900 -0.027 0.000 1.101 40 G CA -0.427 44.656 45.100 -0.028 0.000 0.884 40 G HN 0.083 nan 8.290 nan 0.000 0.538 41 K N 0.479 120.862 120.400 -0.029 0.000 2.397 41 K HA 0.663 4.983 4.320 0.000 0.000 0.253 41 K C -0.224 176.356 176.600 -0.033 0.000 0.932 41 K CA -0.657 55.615 56.287 -0.026 0.000 0.795 41 K CB 2.672 35.159 32.500 -0.021 0.000 1.159 41 K HN 0.123 nan 8.250 nan 0.000 0.424 42 A N 2.154 124.955 122.820 -0.033 0.000 2.272 42 A HA 0.413 4.733 4.320 0.000 0.000 0.275 42 A C -0.270 177.296 177.584 -0.031 0.000 1.096 42 A CA -0.531 51.482 52.037 -0.040 0.000 0.822 42 A CB 0.214 19.191 19.000 -0.039 0.000 1.088 42 A HN 0.765 nan 8.150 nan 0.000 0.495 43 I N 0.088 120.638 120.570 -0.033 0.000 2.396 43 I HA 0.309 4.479 4.170 0.000 0.000 0.289 43 I C 0.288 176.394 176.117 -0.018 0.000 1.056 43 I CA 0.019 61.303 61.300 -0.027 0.000 1.365 43 I CB 0.258 38.240 38.000 -0.030 0.000 1.407 43 I HN 0.558 nan 8.210 nan 0.000 0.509 44 K N 6.632 127.023 120.400 -0.015 0.000 2.205 44 K HA 0.666 4.986 4.320 0.000 0.000 0.279 44 K C -0.140 176.454 176.600 -0.010 0.000 1.027 44 K CA -0.567 55.715 56.287 -0.007 0.000 0.932 44 K CB 0.958 33.457 32.500 -0.002 0.000 1.032 44 K HN 0.867 nan 8.250 nan 0.000 0.466 45 A N 4.602 127.423 122.820 0.001 0.000 2.507 45 A HA 0.158 4.478 4.320 0.000 0.000 0.235 45 A C 0.546 178.130 177.584 -0.001 0.000 1.070 45 A CA -0.336 51.700 52.037 -0.002 0.000 0.768 45 A CB -0.261 18.760 19.000 0.034 0.000 1.011 45 A HN 0.841 nan 8.150 nan 0.000 0.502 46 I N -0.619 119.923 120.570 -0.047 0.000 3.079 46 I HA 0.542 4.712 4.170 0.000 0.000 0.295 46 I C 0.752 176.930 176.117 0.101 0.000 1.094 46 I CA -0.611 60.672 61.300 -0.029 0.000 1.295 46 I CB 0.684 38.595 38.000 -0.149 0.000 1.443 46 I HN 0.704 nan 8.210 nan 0.000 0.607 47 A N 3.257 126.142 122.820 0.108 0.000 2.537 47 A HA 0.402 4.722 4.320 0.000 0.000 0.260 47 A C 1.254 178.982 177.584 0.241 0.000 1.082 47 A CA 0.593 52.715 52.037 0.142 0.000 0.765 47 A CB -1.130 17.929 19.000 0.097 0.000 1.019 47 A HN 1.710 nan 8.150 nan 0.000 0.507 48 G N 1.231 110.145 108.800 0.189 0.000 2.213 48 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 48 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 48 G C -0.026 174.900 174.900 0.044 0.000 0.992 48 G CA 0.392 45.558 45.100 0.111 0.000 0.632 48 G HN 0.787 nan 8.290 nan 0.000 0.511 49 Y N 1.317 121.630 120.300 0.022 0.000 2.534 49 Y HA 0.736 5.286 4.550 0.000 0.000 0.329 49 Y C 0.792 176.672 175.900 -0.032 0.000 1.154 49 Y CA -0.483 57.617 58.100 0.001 0.000 1.192 49 Y CB 2.091 40.550 38.460 -0.002 0.000 1.275 49 Y HN 0.533 nan 8.280 nan 0.000 0.491 50 S N 0.172 115.901 115.700 0.048 0.000 2.697 50 S HA 0.792 5.262 4.470 0.000 0.000 0.289 50 S C -1.370 173.131 174.600 -0.164 0.000 1.149 50 S CA -0.913 57.268 58.200 -0.031 0.000 0.850 50 S CB 1.544 64.734 63.200 -0.017 0.000 1.151 50 S HN 0.468 nan 8.310 nan 0.000 0.491 51 I N 1.806 122.324 120.570 -0.086 0.000 2.382 51 I HA 0.368 4.538 4.170 0.000 0.000 0.286 51 I C -0.457 175.673 176.117 0.022 0.000 1.002 51 I CA -0.432 60.831 61.300 -0.062 0.000 1.135 51 I CB 1.987 39.992 38.000 0.009 0.000 1.288 51 I HN 0.563 nan 8.210 nan 0.000 0.448 52 S N 6.405 122.158 115.700 0.089 0.000 2.499 52 S HA 0.472 4.942 4.470 0.000 0.000 0.279 52 S C -0.390 174.393 174.600 0.305 0.000 1.219 52 S CA -0.773 57.606 58.200 0.298 0.000 1.062 52 S CB 0.907 64.438 63.200 0.553 0.000 0.978 52 S HN 0.437 nan 8.310 nan 0.000 0.489 53 K N 2.084 122.666 120.400 0.304 0.000 2.316 53 K HA 0.697 5.017 4.320 0.000 0.000 0.251 53 K C -1.052 175.778 176.600 0.384 0.000 0.934 53 K CA -0.829 55.585 56.287 0.212 0.000 0.802 53 K CB 1.990 34.590 32.500 0.167 0.000 1.171 53 K HN 0.762 nan 8.250 nan 0.000 0.426 54 W N 0.705 122.040 121.300 0.059 0.000 2.989 54 W HA 0.351 5.011 4.660 0.000 0.000 0.344 54 W C -1.464 175.028 176.519 -0.045 0.000 1.233 54 W CA -0.786 56.570 57.345 0.018 0.000 1.187 54 W CB 0.501 29.964 29.460 0.005 0.000 1.443 54 W HN 0.655 nan 8.180 nan 0.000 0.573 55 E N 1.579 121.883 120.200 0.174 0.000 2.404 55 E HA 0.895 5.245 4.350 0.000 0.000 0.264 55 E C -1.329 175.276 176.600 0.008 0.000 0.946 55 E CA -1.590 54.741 56.400 -0.114 0.000 0.806 55 E CB 2.243 31.746 29.700 -0.329 0.000 1.334 55 E HN 1.009 nan 8.360 nan 0.000 0.429 56 A N 0.614 123.355 122.820 -0.131 0.000 2.513 56 A HA 0.471 4.791 4.320 0.000 0.000 0.296 56 A C -0.985 176.530 177.584 -0.116 0.000 1.052 56 A CA -0.656 51.343 52.037 -0.064 0.000 0.714 56 A CB 1.979 20.966 19.000 -0.021 0.000 1.279 56 A HN 0.379 nan 8.150 nan 0.000 0.397 57 S N 0.888 116.541 115.700 -0.079 0.000 2.586 57 S HA 0.601 5.071 4.470 0.000 0.000 0.274 57 S C 0.901 175.468 174.600 -0.056 0.000 1.281 57 S CA 0.314 58.469 58.200 -0.075 0.000 1.035 57 S CB 0.462 63.631 63.200 -0.051 0.000 0.962 57 S HN 1.752 nan 8.310 nan 0.000 0.512 58 S N 3.377 119.047 115.700 -0.050 0.000 2.614 58 S HA 0.400 4.870 4.470 0.000 0.000 0.265 58 S C -0.676 173.909 174.600 -0.025 0.000 1.303 58 S CA -0.641 57.539 58.200 -0.033 0.000 1.000 58 S CB 0.468 63.653 63.200 -0.024 0.000 0.935 58 S HN 0.703 nan 8.310 nan 0.000 0.551 59 D N 0.561 120.949 120.400 -0.019 0.000 2.272 59 D HA 0.542 5.182 4.640 0.000 0.000 0.247 59 D C 0.246 176.539 176.300 -0.013 0.000 0.990 59 D CA -0.304 53.687 54.000 -0.015 0.000 0.931 59 D CB 1.700 42.492 40.800 -0.014 0.000 1.195 59 D HN 0.872 nan 8.370 nan 0.000 0.477 60 A N 1.232 124.044 122.820 -0.012 0.000 2.583 60 A HA 0.211 4.531 4.320 0.000 0.000 0.231 60 A C 0.121 177.696 177.584 -0.016 0.000 1.065 60 A CA 0.401 52.430 52.037 -0.014 0.000 0.760 60 A CB 0.057 19.049 19.000 -0.013 0.000 1.001 60 A HN 0.620 nan 8.150 nan 0.000 0.509 61 I N 1.385 121.940 120.570 -0.025 0.000 2.571 61 I HA 0.441 4.611 4.170 0.000 0.000 0.289 61 I C 0.243 176.329 176.117 -0.053 0.000 1.115 61 I CA -0.336 60.943 61.300 -0.035 0.000 1.045 61 I CB 2.066 40.042 38.000 -0.040 0.000 1.238 61 I HN 0.874 nan 8.210 nan 0.000 0.424 62 T N 4.136 118.660 114.554 -0.050 0.000 2.904 62 T HA 0.666 5.016 4.350 0.000 0.000 0.290 62 T C 0.605 175.249 174.700 -0.093 0.000 1.018 62 T CA -0.336 61.731 62.100 -0.055 0.000 1.075 62 T CB 1.403 70.252 68.868 -0.032 0.000 0.986 62 T HN 0.870 nan 8.240 nan 0.000 0.523 63 A N 2.851 125.618 122.820 -0.089 0.000 2.603 63 A HA 0.239 4.559 4.320 0.000 0.000 0.235 63 A C 1.338 178.845 177.584 -0.129 0.000 1.035 63 A CA 0.034 52.000 52.037 -0.118 0.000 0.755 63 A CB -0.493 18.467 19.000 -0.067 0.000 0.954 63 A HN 0.999 nan 8.150 nan 0.000 0.511 64 K N -1.531 118.731 120.400 -0.231 0.000 3.495 64 K HA -0.258 4.062 4.320 0.000 0.000 0.315 64 K C 0.571 177.130 176.600 -0.069 0.000 1.301 64 K CA 1.570 57.778 56.287 -0.131 0.000 0.985 64 K CB -2.803 29.721 32.500 0.040 0.000 1.244 64 K HN 1.632 nan 8.250 nan 0.000 0.433 65 A N 0.899 123.638 122.820 -0.134 0.000 2.313 65 A HA 0.525 4.845 4.320 0.000 0.000 0.261 65 A C 0.241 177.847 177.584 0.038 0.000 1.090 65 A CA 0.467 52.493 52.037 -0.018 0.000 0.807 65 A CB 0.515 19.502 19.000 -0.023 0.000 1.055 65 A HN 0.161 nan 8.150 nan 0.000 0.492 66 T N 2.442 117.083 114.554 0.144 0.000 3.038 66 T HA 0.275 4.625 4.350 0.000 0.000 0.344 66 T C -0.611 174.223 174.700 0.224 0.000 1.054 66 T CA -0.586 61.667 62.100 0.257 0.000 1.092 66 T CB 0.122 69.217 68.868 0.378 0.000 1.031 66 T HN 0.658 nan 8.240 nan 0.000 0.482 67 N N 1.841 120.637 118.700 0.161 0.000 2.399 67 N HA 0.599 5.339 4.740 0.000 0.000 0.250 67 N C -0.069 175.500 175.510 0.098 0.000 1.272 67 N CA -0.546 52.566 53.050 0.102 0.000 0.928 67 N CB 0.521 39.037 38.487 0.048 0.000 1.158 67 N HN 0.732 nan 8.380 nan 0.000 0.463 68 A N 1.119 123.935 122.820 -0.007 0.000 3.127 68 A HA 0.285 4.605 4.320 0.000 0.000 0.319 68 A C 0.138 177.593 177.584 -0.215 0.000 1.104 68 A CA -0.725 51.188 52.037 -0.208 0.000 0.802 68 A CB -0.293 18.580 19.000 -0.211 0.000 1.193 68 A HN 0.619 nan 8.150 nan 0.000 0.479 69 M N 0.551 120.046 119.600 -0.175 0.000 2.198 69 M HA 0.584 5.064 4.480 0.000 0.000 0.315 69 M C 0.163 176.361 176.300 -0.170 0.000 1.134 69 M CA 0.071 55.293 55.300 -0.131 0.000 1.171 69 M CB 0.369 32.917 32.600 -0.087 0.000 1.413 69 M HN 0.532 nan 8.290 nan 0.000 0.467 70 S N 0.589 116.221 115.700 -0.113 0.000 2.607 70 S HA 0.728 5.198 4.470 0.000 0.000 0.303 70 S C -0.436 174.132 174.600 -0.053 0.000 1.086 70 S CA -0.990 57.147 58.200 -0.105 0.000 0.995 70 S CB 1.376 64.523 63.200 -0.088 0.000 1.084 70 S HN 0.549 nan 8.310 nan 0.000 0.507 71 I N 2.046 122.592 120.570 -0.041 0.000 2.496 71 I HA 0.253 4.423 4.170 0.000 0.000 0.285 71 I C 0.328 176.461 176.117 0.027 0.000 1.080 71 I CA 0.684 62.011 61.300 0.045 0.000 1.404 71 I CB 0.673 38.696 38.000 0.039 0.000 1.403 71 I HN 0.700 nan 8.210 nan 0.000 0.539 72 T N 7.223 121.808 114.554 0.052 0.000 2.892 72 T HA 0.471 4.821 4.350 0.000 0.000 0.311 72 T C -0.157 174.331 174.700 -0.353 0.000 1.033 72 T CA -0.637 61.397 62.100 -0.109 0.000 0.991 72 T CB 0.493 69.297 68.868 -0.106 0.000 0.981 72 T HN 0.082 nan 8.240 nan 0.000 0.457 73 L N 4.661 125.653 121.223 -0.386 0.000 2.483 73 L HA 0.291 4.631 4.340 0.000 0.000 0.275 73 L C -1.936 174.526 176.870 -0.680 0.000 1.220 73 L CA -1.267 53.174 54.840 -0.665 0.000 0.833 73 L CB -0.467 41.353 42.059 -0.398 0.000 1.102 73 L HN 0.371 nan 8.230 nan 0.000 0.490 74 P HA 0.054 nan 4.420 nan 0.000 0.275 74 P C 0.627 177.778 177.300 -0.249 0.000 1.228 74 P CA -0.249 62.569 63.100 -0.471 0.000 0.786 74 P CB 0.449 31.912 31.700 -0.394 0.000 0.927 75 H N 2.878 121.826 119.070 -0.204 0.000 2.297 75 H HA -0.243 4.313 4.556 0.000 0.000 0.289 75 H C 0.962 176.216 175.328 -0.122 0.000 1.105 75 H CA 2.457 58.419 56.048 -0.142 0.000 1.219 75 H CB -0.071 29.631 29.762 -0.099 0.000 1.351 75 H HN 0.456 nan 8.280 nan 0.000 0.481 76 E N 0.341 120.592 120.200 0.085 0.000 2.273 76 E HA -0.117 4.233 4.350 0.000 0.000 0.198 76 E C 2.255 178.822 176.600 -0.056 0.000 1.002 76 E CA 0.869 57.296 56.400 0.045 0.000 0.828 76 E CB -0.207 29.517 29.700 0.039 0.000 0.747 76 E HN 0.507 nan 8.360 nan 0.000 0.491 77 L N -0.211 120.932 121.223 -0.133 0.000 2.640 77 L HA 0.158 4.498 4.340 0.000 0.000 0.230 77 L C 1.358 178.104 176.870 -0.207 0.000 1.123 77 L CA 0.031 54.763 54.840 -0.181 0.000 0.900 77 L CB 0.287 42.215 42.059 -0.219 0.000 1.146 77 L HN -0.011 nan 8.230 nan 0.000 0.484 78 S N -0.306 115.249 115.700 -0.242 0.000 2.522 78 S HA -0.037 4.433 4.470 0.000 0.000 0.227 78 S C 1.180 175.658 174.600 -0.203 0.000 0.986 78 S CA 0.305 58.351 58.200 -0.256 0.000 0.929 78 S CB -0.171 62.808 63.200 -0.368 0.000 0.769 78 S HN 0.574 nan 8.310 nan 0.000 0.529 79 S N 1.344 116.943 115.700 -0.168 0.000 2.576 79 S HA 0.173 4.643 4.470 0.000 0.000 0.272 79 S C 0.883 175.419 174.600 -0.107 0.000 1.352 79 S CA -0.421 57.707 58.200 -0.121 0.000 1.021 79 S CB 0.692 63.839 63.200 -0.088 0.000 0.887 79 S HN 0.083 nan 8.310 nan 0.000 0.542 80 E N 1.059 121.208 120.200 -0.086 0.000 2.106 80 E HA -0.063 4.287 4.350 0.000 0.000 0.192 80 E C 1.860 178.415 176.600 -0.075 0.000 0.984 80 E CA 1.276 57.630 56.400 -0.075 0.000 0.806 80 E CB -0.280 29.385 29.700 -0.059 0.000 0.750 80 E HN 0.762 nan 8.360 nan 0.000 0.458 81 K N 0.607 120.964 120.400 -0.072 0.000 2.063 81 K HA -0.116 4.204 4.320 0.000 0.000 0.208 81 K C 1.480 178.023 176.600 -0.094 0.000 1.048 81 K CA 1.583 57.826 56.287 -0.074 0.000 0.928 81 K CB -0.132 32.327 32.500 -0.068 0.000 0.713 81 K HN 0.066 nan 8.250 nan 0.000 0.442 82 N N 0.387 119.021 118.700 -0.110 0.000 2.220 82 N HA -0.047 4.693 4.740 0.000 0.000 0.182 82 N C 1.046 176.467 175.510 -0.147 0.000 1.023 82 N CA 0.854 53.819 53.050 -0.143 0.000 0.856 82 N CB -0.092 38.300 38.487 -0.158 0.000 0.997 82 N HN 0.193 nan 8.380 nan 0.000 0.429 83 K N 1.010 121.333 120.400 -0.128 0.000 2.589 83 K HA -0.098 4.222 4.320 0.000 0.000 0.195 83 K C 0.399 176.947 176.600 -0.087 0.000 1.042 83 K CA 0.793 57.012 56.287 -0.112 0.000 0.940 83 K CB -0.009 32.431 32.500 -0.100 0.000 0.776 83 K HN 0.383 nan 8.250 nan 0.000 0.487 84 E N 0.084 120.232 120.200 -0.086 0.000 2.583 84 E HA 0.120 4.470 4.350 0.000 0.000 0.213 84 E C -0.545 176.018 176.600 -0.062 0.000 0.989 84 E CA -0.220 56.143 56.400 -0.062 0.000 0.991 84 E CB 0.518 30.185 29.700 -0.054 0.000 1.040 84 E HN 0.144 nan 8.360 nan 0.000 0.481 85 L N 2.340 123.508 121.223 -0.092 0.000 2.410 85 L HA 0.138 4.478 4.340 0.000 0.000 0.273 85 L C 0.492 177.349 176.870 -0.022 0.000 1.152 85 L CA 0.022 54.807 54.840 -0.092 0.000 0.855 85 L CB 0.424 42.379 42.059 -0.174 0.000 1.129 85 L HN -0.138 nan 8.230 nan 0.000 0.463 86 K N 2.603 123.011 120.400 0.013 0.000 2.350 86 K HA 0.242 4.562 4.320 0.000 0.000 0.279 86 K C -0.480 176.262 176.600 0.237 0.000 1.027 86 K CA -0.423 55.926 56.287 0.104 0.000 0.969 86 K CB 1.276 33.843 32.500 0.111 0.000 0.954 86 K HN 0.290 nan 8.250 nan 0.000 0.474 87 V N 2.285 122.344 119.914 0.241 0.000 2.785 87 V HA 0.195 4.315 4.120 0.000 0.000 0.300 87 V C 1.083 177.350 176.094 0.289 0.000 1.062 87 V CA 0.103 62.581 62.300 0.296 0.000 1.029 87 V CB 1.516 33.475 31.823 0.227 0.000 1.024 87 V HN 1.074 nan 8.190 nan 0.000 0.477 88 G N 3.621 112.561 108.800 0.232 0.000 2.727 88 G HA2 0.286 4.246 3.960 0.000 0.000 0.212 88 G HA3 0.286 4.246 3.960 0.000 0.000 0.212 88 G C 0.181 175.126 174.900 0.075 0.000 2.076 88 G CA -0.474 44.650 45.100 0.039 0.000 0.744 88 G HN 0.533 nan 8.290 nan 0.000 0.775 89 R N -0.978 119.552 120.500 0.050 0.000 2.573 89 R HA 0.668 5.008 4.340 0.000 0.000 0.272 89 R C -1.343 175.055 176.300 0.164 0.000 1.009 89 R CA -0.435 55.724 56.100 0.098 0.000 1.059 89 R CB 2.225 32.549 30.300 0.040 0.000 1.112 89 R HN 0.172 nan 8.270 nan 0.000 0.517 90 V N 2.717 122.777 119.914 0.244 0.000 2.686 90 V HA 0.373 4.493 4.120 0.000 0.000 0.306 90 V C -1.244 175.032 176.094 0.303 0.000 1.065 90 V CA -0.851 61.603 62.300 0.257 0.000 0.894 90 V CB 1.951 33.967 31.823 0.322 0.000 1.004 90 V HN 0.470 nan 8.190 nan 0.000 0.424 91 L N 5.256 126.602 121.223 0.204 0.000 2.362 91 L HA 0.815 5.155 4.340 0.000 0.000 0.271 91 L C -1.186 175.819 176.870 0.225 0.000 1.002 91 L CA -0.321 54.650 54.840 0.219 0.000 0.818 91 L CB 1.734 43.897 42.059 0.173 0.000 1.298 91 L HN 0.693 nan 8.230 nan 0.000 0.420 92 L N 5.510 126.898 121.223 0.276 0.000 2.438 92 L HA 0.682 5.022 4.340 0.000 0.000 0.270 92 L C -1.741 175.318 176.870 0.316 0.000 0.972 92 L CA -0.295 54.675 54.840 0.217 0.000 0.831 92 L CB 1.314 43.512 42.059 0.232 0.000 1.273 92 L HN 0.864 nan 8.230 nan 0.000 0.405 93 W N 4.351 125.702 121.300 0.086 0.000 3.062 93 W HA 0.642 5.302 4.660 0.000 0.000 0.336 93 W C -2.435 174.171 176.519 0.144 0.000 1.224 93 W CA -1.156 56.244 57.345 0.091 0.000 1.159 93 W CB 1.141 30.630 29.460 0.048 0.000 1.454 93 W HN 0.309 nan 8.180 nan 0.000 0.569 94 L N 1.798 123.264 121.223 0.404 0.000 2.334 94 L HA 0.801 5.141 4.340 0.000 0.000 0.276 94 L C 0.446 177.523 176.870 0.345 0.000 1.014 94 L CA -0.873 54.107 54.840 0.234 0.000 0.815 94 L CB 1.987 44.150 42.059 0.174 0.000 1.268 94 L HN 0.678 nan 8.230 nan 0.000 0.428 95 G N 3.402 112.328 108.800 0.210 0.000 2.605 95 G HA2 0.680 4.640 3.960 0.000 0.000 0.304 95 G HA3 0.680 4.640 3.960 0.000 0.000 0.304 95 G C -0.852 174.128 174.900 0.133 0.000 1.333 95 G CA -0.346 44.905 45.100 0.251 0.000 0.973 95 G HN 0.356 nan 8.290 nan 0.000 0.507 96 L N 2.039 123.338 121.223 0.127 0.000 2.319 96 L HA 0.549 4.889 4.340 0.000 0.000 0.267 96 L C -0.206 176.706 176.870 0.070 0.000 1.011 96 L CA -1.408 53.480 54.840 0.080 0.000 0.818 96 L CB 1.708 43.811 42.059 0.074 0.000 1.316 96 L HN 0.092 nan 8.230 nan 0.000 0.432 97 L N 1.993 123.245 121.223 0.049 0.000 2.426 97 L HA 0.153 4.493 4.340 0.000 0.000 0.271 97 L C -1.264 175.630 176.870 0.040 0.000 1.169 97 L CA -1.208 53.657 54.840 0.041 0.000 0.836 97 L CB 0.397 42.473 42.059 0.028 0.000 1.112 97 L HN 0.370 nan 8.230 nan 0.000 0.465 98 P HA -0.172 nan 4.420 nan 0.000 0.216 98 P C 1.655 178.972 177.300 0.027 0.000 1.150 98 P CA 1.546 64.666 63.100 0.034 0.000 0.843 98 P CB 0.291 32.009 31.700 0.030 0.000 0.787 99 S N -1.231 114.483 115.700 0.023 0.000 2.383 99 S HA -0.074 4.396 4.470 0.000 0.000 0.227 99 S C 1.052 175.662 174.600 0.016 0.000 1.026 99 S CA 0.379 58.589 58.200 0.017 0.000 0.981 99 S CB -1.686 61.522 63.200 0.014 0.000 0.818 99 S HN -0.082 nan 8.310 nan 0.000 0.472 100 V N 3.286 123.211 119.914 0.019 0.000 2.707 100 V HA 0.224 4.344 4.120 0.000 0.000 0.291 100 V C 0.877 176.981 176.094 0.016 0.000 1.002 100 V CA 0.355 62.665 62.300 0.016 0.000 1.200 100 V CB -1.800 30.036 31.823 0.023 0.000 0.854 100 V HN 0.687 nan 8.190 nan 0.000 0.462 101 A N 4.794 127.619 122.820 0.009 0.000 2.269 101 A HA 0.970 5.290 4.320 0.000 0.000 0.319 101 A C 0.746 178.334 177.584 0.005 0.000 1.110 101 A CA 0.257 52.300 52.037 0.009 0.000 0.847 101 A CB 1.099 20.102 19.000 0.006 0.000 1.161 101 A HN 2.109 nan 8.150 nan 0.000 0.497 102 G N -0.381 108.424 108.800 0.010 0.000 2.582 102 G HA2 0.067 4.027 3.960 0.000 0.000 0.222 102 G HA3 0.067 4.027 3.960 0.000 0.000 0.222 102 G C -0.339 174.577 174.900 0.027 0.000 1.311 102 G CA -0.027 45.078 45.100 0.009 0.000 0.915 102 G HN 1.048 nan 8.290 nan 0.000 0.528 103 R N -0.381 120.143 120.500 0.040 0.000 2.534 103 R HA 0.659 4.999 4.340 0.000 0.000 0.301 103 R C -0.481 175.881 176.300 0.104 0.000 0.961 103 R CA -0.943 55.205 56.100 0.079 0.000 0.871 103 R CB 0.764 31.128 30.300 0.107 0.000 1.170 103 R HN 0.501 nan 8.270 nan 0.000 0.446 104 I N 3.426 124.065 120.570 0.115 0.000 2.530 104 I HA 0.457 4.627 4.170 0.000 0.000 0.297 104 I C -0.374 175.861 176.117 0.197 0.000 1.011 104 I CA -0.792 60.594 61.300 0.145 0.000 1.107 104 I CB 1.718 39.782 38.000 0.106 0.000 1.285 104 I HN 0.588 nan 8.210 nan 0.000 0.436 105 K N 3.596 124.160 120.400 0.273 0.000 2.469 105 K HA 0.911 5.231 4.320 0.000 0.000 0.254 105 K C -1.180 175.708 176.600 0.480 0.000 0.939 105 K CA -0.715 55.755 56.287 0.306 0.000 0.812 105 K CB 3.268 35.846 32.500 0.131 0.000 1.301 105 K HN 0.786 nan 8.250 nan 0.000 0.433 106 A N 0.831 123.939 122.820 0.480 0.000 2.587 106 A HA 0.872 5.192 4.320 0.000 0.000 0.293 106 A C -1.241 176.491 177.584 0.248 0.000 1.087 106 A CA -0.699 51.566 52.037 0.380 0.000 0.692 106 A CB 1.005 20.143 19.000 0.229 0.000 1.291 106 A HN 1.042 nan 8.150 nan 0.000 0.407 107 C N -1.325 118.037 119.300 0.104 0.000 3.259 107 C HA 0.786 5.246 4.460 0.000 0.000 0.344 107 C C -1.446 173.601 174.990 0.095 0.000 1.401 107 C CA -0.676 58.412 59.018 0.117 0.000 1.219 107 C CB 0.638 28.337 27.740 -0.069 0.000 1.521 107 C HN 1.076 nan 8.230 nan 0.000 0.455 108 V N 1.719 121.698 119.914 0.108 0.000 2.409 108 V HA 0.899 5.019 4.120 0.000 0.000 0.291 108 V C 0.488 176.614 176.094 0.053 0.000 1.020 108 V CA 0.782 63.050 62.300 -0.054 0.000 0.848 108 V CB 0.916 32.535 31.823 -0.340 0.000 0.990 108 V HN 1.695 nan 8.190 nan 0.000 0.430 109 A N 3.898 126.800 122.820 0.137 0.000 2.588 109 A HA 0.763 5.083 4.320 0.000 0.000 0.290 109 A C -0.696 177.004 177.584 0.193 0.000 1.136 109 A CA -0.828 51.312 52.037 0.173 0.000 0.681 109 A CB 1.154 20.207 19.000 0.088 0.000 1.282 109 A HN 0.692 nan 8.150 nan 0.000 0.421 110 E N 0.826 121.116 120.200 0.150 0.000 2.408 110 E HA 0.193 4.543 4.350 0.000 0.000 0.259 110 E C -0.675 176.026 176.600 0.169 0.000 1.110 110 E CA -0.344 56.128 56.400 0.121 0.000 0.929 110 E CB 0.404 30.156 29.700 0.087 0.000 0.971 110 E HN 0.429 nan 8.360 nan 0.000 0.438 111 K N 1.909 122.391 120.400 0.138 0.000 2.504 111 K HA -0.121 4.199 4.320 0.000 0.000 0.278 111 K C -0.150 176.539 176.600 0.148 0.000 1.025 111 K CA 0.644 57.036 56.287 0.176 0.000 1.093 111 K CB 0.195 32.750 32.500 0.091 0.000 0.873 111 K HN 0.256 nan 8.250 nan 0.000 0.483 112 Q N 1.580 121.496 119.800 0.193 0.000 2.274 112 Q HA 0.376 4.716 4.340 0.000 0.000 0.260 112 Q C 0.413 176.445 176.000 0.053 0.000 0.974 112 Q CA -0.028 55.796 55.803 0.035 0.000 0.876 112 Q CB 1.809 30.438 28.738 -0.182 0.000 1.297 112 Q HN 0.663 nan 8.270 nan 0.000 0.446 113 A N 2.755 125.588 122.820 0.022 0.000 1.930 113 A HA -0.086 4.234 4.320 0.000 0.000 0.217 113 A C 0.413 178.016 177.584 0.031 0.000 1.175 113 A CA 1.233 53.288 52.037 0.028 0.000 0.627 113 A CB 0.065 19.075 19.000 0.016 0.000 0.815 113 A HN 0.572 nan 8.150 nan 0.000 0.443 114 Q N -1.960 117.845 119.800 0.008 0.000 2.327 114 Q HA 0.691 5.031 4.340 0.000 0.000 0.270 114 Q C 0.555 176.543 176.000 -0.020 0.000 1.022 114 Q CA 0.294 56.106 55.803 0.014 0.000 0.773 114 Q CB 1.549 30.291 28.738 0.007 0.000 1.251 114 Q HN 0.276 nan 8.270 nan 0.000 0.457 115 A N 3.819 126.669 122.820 0.051 0.000 1.869 115 A HA -0.249 4.071 4.320 0.000 0.000 0.218 115 A C 1.538 179.125 177.584 0.006 0.000 1.203 115 A CA 1.880 53.951 52.037 0.056 0.000 0.638 115 A CB -0.490 18.677 19.000 0.279 0.000 0.831 115 A HN 0.869 nan 8.150 nan 0.000 0.450 116 E N -0.491 119.775 120.200 0.108 0.000 2.136 116 E HA -0.315 4.035 4.350 0.000 0.000 0.208 116 E C 2.277 178.950 176.600 0.121 0.000 1.035 116 E CA 1.603 58.082 56.400 0.133 0.000 0.838 116 E CB -0.615 29.126 29.700 0.069 0.000 0.748 116 E HN 0.635 nan 8.360 nan 0.000 0.459 117 A N 1.177 124.003 122.820 0.010 0.000 2.076 117 A HA -0.096 4.224 4.320 0.000 0.000 0.220 117 A C 2.411 179.944 177.584 -0.084 0.000 1.160 117 A CA 1.823 53.846 52.037 -0.025 0.000 0.653 117 A CB -0.485 18.487 19.000 -0.046 0.000 0.801 117 A HN 0.303 nan 8.150 nan 0.000 0.455 118 A N -0.559 122.103 122.820 -0.264 0.000 1.917 118 A HA -0.139 4.181 4.320 0.000 0.000 0.219 118 A C 1.804 179.218 177.584 -0.283 0.000 1.182 118 A CA 1.687 53.456 52.037 -0.447 0.000 0.633 118 A CB -0.885 17.489 19.000 -1.043 0.000 0.819 118 A HN 0.530 nan 8.150 nan 0.000 0.448 119 F N 0.018 119.903 119.950 -0.108 0.000 2.494 119 F HA -0.120 4.407 4.527 0.000 0.000 0.298 119 F C 2.521 178.294 175.800 -0.046 0.000 1.106 119 F CA 1.434 59.404 58.000 -0.049 0.000 1.452 119 F CB -0.237 38.721 39.000 -0.071 0.000 1.085 119 F HN 0.342 nan 8.300 nan 0.000 0.569 120 Q N -0.489 119.361 119.800 0.083 0.000 2.398 120 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 120 Q C 1.919 177.926 176.000 0.012 0.000 0.932 120 Q CA 1.137 56.964 55.803 0.040 0.000 0.916 120 Q CB 0.359 29.109 28.738 0.019 0.000 1.024 120 Q HN 0.496 nan 8.270 nan 0.000 0.504 121 V N -4.422 115.487 119.914 -0.009 0.000 3.612 121 V HA 0.435 4.555 4.120 0.000 0.000 0.268 121 V C 0.798 176.893 176.094 0.002 0.000 1.365 121 V CA -0.114 62.180 62.300 -0.010 0.000 1.044 121 V CB -0.020 31.790 31.823 -0.021 0.000 0.820 121 V HN 0.050 nan 8.190 nan 0.000 0.444 122 A N 1.054 123.874 122.820 -0.001 0.000 2.540 122 A HA 0.447 4.767 4.320 0.000 0.000 0.239 122 A C 0.913 178.545 177.584 0.079 0.000 1.061 122 A CA 0.090 52.164 52.037 0.062 0.000 0.758 122 A CB -0.008 19.014 19.000 0.036 0.000 0.991 122 A HN 0.538 nan 8.150 nan 0.000 0.502 123 L N 0.839 122.140 121.223 0.130 0.000 2.599 123 L HA 0.265 4.605 4.340 0.000 0.000 0.230 123 L C 0.945 177.763 176.870 -0.087 0.000 1.141 123 L CA 0.861 55.718 54.840 0.028 0.000 0.877 123 L CB -0.784 41.283 42.059 0.014 0.000 1.009 123 L HN 0.850 nan 8.230 nan 0.000 0.447 124 A N -0.623 122.135 122.820 -0.104 0.000 2.594 124 A HA 0.650 4.970 4.320 0.000 0.000 0.296 124 A C -1.361 176.164 177.584 -0.098 0.000 1.056 124 A CA -0.425 51.451 52.037 -0.268 0.000 0.693 124 A CB 1.482 20.042 19.000 -0.733 0.000 1.278 124 A HN -0.207 nan 8.150 nan 0.000 0.408 125 V N 0.787 120.686 119.914 -0.024 0.000 2.686 125 V HA 0.729 4.849 4.120 0.000 0.000 0.306 125 V C 0.402 176.559 176.094 0.105 0.000 1.065 125 V CA -0.211 62.151 62.300 0.104 0.000 0.894 125 V CB 1.802 33.739 31.823 0.190 0.000 1.004 125 V HN 1.771 nan 8.190 nan 0.000 0.424 126 A N 2.792 125.708 122.820 0.159 0.000 2.309 126 A HA 0.642 4.962 4.320 0.000 0.000 0.290 126 A C -0.418 177.267 177.584 0.168 0.000 1.206 126 A CA -0.048 52.081 52.037 0.153 0.000 0.850 126 A CB 0.242 19.352 19.000 0.183 0.000 1.118 126 A HN 0.788 nan 8.150 nan 0.000 0.523 127 D N 2.195 122.671 120.400 0.126 0.000 2.549 127 D HA 0.225 4.865 4.640 0.000 0.000 0.251 127 D C 1.221 177.578 176.300 0.095 0.000 1.153 127 D CA 0.226 54.295 54.000 0.114 0.000 0.861 127 D CB 1.671 42.520 40.800 0.083 0.000 1.207 127 D HN 0.421 nan 8.370 nan 0.000 0.543 128 S N 1.889 117.650 115.700 0.102 0.000 2.465 128 S HA -0.205 4.265 4.470 0.000 0.000 0.241 128 S C 1.625 176.263 174.600 0.063 0.000 1.000 128 S CA 1.471 59.723 58.200 0.087 0.000 0.964 128 S CB -0.281 62.972 63.200 0.088 0.000 0.763 128 S HN 0.391 nan 8.310 nan 0.000 0.512 129 S N 0.473 116.207 115.700 0.056 0.000 2.528 129 S HA 0.215 4.685 4.470 0.000 0.000 0.219 129 S C 0.706 175.324 174.600 0.030 0.000 0.985 129 S CA -0.410 57.813 58.200 0.040 0.000 0.914 129 S CB -0.139 63.082 63.200 0.035 0.000 0.776 129 S HN 0.299 nan 8.310 nan 0.000 0.526 130 K N 1.483 121.903 120.400 0.033 0.000 2.098 130 K HA 0.336 4.656 4.320 0.000 0.000 0.244 130 K C 1.002 177.613 176.600 0.019 0.000 1.014 130 K CA -0.570 55.731 56.287 0.023 0.000 0.917 130 K CB 0.368 32.882 32.500 0.023 0.000 1.072 130 K HN 0.034 nan 8.250 nan 0.000 0.477 131 E N 0.417 120.621 120.200 0.008 0.000 2.051 131 E HA -0.071 4.279 4.350 0.000 0.000 0.192 131 E C 0.213 176.812 176.600 -0.002 0.000 0.991 131 E CA 1.066 57.467 56.400 0.001 0.000 0.799 131 E CB 0.140 29.836 29.700 -0.007 0.000 0.748 131 E HN 0.211 nan 8.360 nan 0.000 0.449 132 V N 2.068 121.981 119.914 -0.002 0.000 2.328 132 V HA 0.125 4.245 4.120 0.000 0.000 0.278 132 V C 0.209 176.315 176.094 0.021 0.000 1.021 132 V CA -0.406 61.890 62.300 -0.007 0.000 0.838 132 V CB 1.703 33.513 31.823 -0.023 0.000 0.999 132 V HN -0.176 nan 8.190 nan 0.000 0.447 133 V N 4.932 124.872 119.914 0.044 0.000 2.096 133 V HA 0.680 4.801 4.120 0.000 0.000 0.259 133 V C 0.638 176.814 176.094 0.137 0.000 1.420 133 V CA 0.336 62.692 62.300 0.093 0.000 1.336 133 V CB -0.333 31.562 31.823 0.120 0.000 1.394 133 V HN 0.978 nan 8.190 nan 0.000 0.494 134 A N 2.382 125.264 122.820 0.102 0.000 2.609 134 A HA 0.969 5.289 4.320 0.000 0.000 0.291 134 A C -0.730 176.892 177.584 0.064 0.000 1.096 134 A CA -0.233 51.883 52.037 0.132 0.000 0.684 134 A CB 1.881 20.939 19.000 0.096 0.000 1.282 134 A HN 0.964 nan 8.150 nan 0.000 0.412 135 A N 0.716 123.575 122.820 0.065 0.000 2.340 135 A HA 0.653 4.973 4.320 0.000 0.000 0.297 135 A C -0.711 176.777 177.584 -0.159 0.000 1.195 135 A CA -0.343 51.635 52.037 -0.099 0.000 0.769 135 A CB 0.646 19.608 19.000 -0.064 0.000 1.163 135 A HN 1.475 nan 8.150 nan 0.000 0.472 136 M N 3.495 122.955 119.600 -0.234 0.000 2.055 136 M HA 0.497 4.977 4.480 0.000 0.000 0.347 136 M C -1.890 174.260 176.300 -0.250 0.000 1.123 136 M CA -0.528 54.691 55.300 -0.136 0.000 1.035 136 M CB -0.334 32.223 32.600 -0.071 0.000 1.484 136 M HN 0.489 nan 8.290 nan 0.000 0.428 137 Y N 4.302 124.629 120.300 0.045 0.000 2.627 137 Y HA 0.228 4.778 4.550 0.000 0.000 0.347 137 Y C 1.596 177.477 175.900 -0.031 0.000 1.099 137 Y CA -0.052 58.039 58.100 -0.015 0.000 1.408 137 Y CB -0.110 38.364 38.460 0.024 0.000 1.247 137 Y HN 0.717 nan 8.280 nan 0.000 0.506 138 T N 0.560 115.120 114.554 0.010 0.000 2.777 138 T HA -0.143 4.207 4.350 0.000 0.000 0.266 138 T C 0.864 175.559 174.700 -0.007 0.000 1.040 138 T CA 1.870 63.968 62.100 -0.003 0.000 1.141 138 T CB 0.017 68.864 68.868 -0.035 0.000 0.868 138 T HN 0.636 nan 8.240 nan 0.000 0.444 139 D N -0.785 119.591 120.400 -0.040 0.000 2.510 139 D HA 0.330 4.970 4.640 0.000 0.000 0.234 139 D C 1.983 178.201 176.300 -0.135 0.000 1.178 139 D CA 0.327 54.294 54.000 -0.055 0.000 0.816 139 D CB 0.154 40.926 40.800 -0.048 0.000 1.143 139 D HN 0.276 nan 8.370 nan 0.000 0.526 140 A N 0.821 123.480 122.820 -0.269 0.000 1.971 140 A HA -0.190 4.130 4.320 0.000 0.000 0.222 140 A C 1.356 178.472 177.584 -0.780 0.000 1.182 140 A CA 1.470 53.126 52.037 -0.636 0.000 0.649 140 A CB -0.720 17.676 19.000 -1.006 0.000 0.818 140 A HN 0.254 nan 8.150 nan 0.000 0.458 141 F N -1.774 118.204 119.950 0.046 0.000 2.724 141 F HA 0.303 4.830 4.527 0.000 0.000 0.310 141 F C 0.718 176.546 175.800 0.046 0.000 1.107 141 F CA -0.680 57.335 58.000 0.026 0.000 1.218 141 F CB 0.276 39.276 39.000 -0.000 0.000 1.042 141 F HN -0.007 nan 8.300 nan 0.000 0.540 142 R N 1.225 121.802 120.500 0.129 0.000 2.522 142 R HA 0.362 4.702 4.340 0.000 0.000 0.284 142 R C 1.240 177.604 176.300 0.107 0.000 1.032 142 R CA 1.435 57.600 56.100 0.108 0.000 1.049 142 R CB 0.232 30.559 30.300 0.045 0.000 0.956 142 R HN 0.526 nan 8.270 nan 0.000 0.422 143 G N 2.360 111.236 108.800 0.127 0.000 2.345 143 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 143 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 143 G C 0.286 175.251 174.900 0.108 0.000 1.058 143 G CA 0.041 45.206 45.100 0.108 0.000 0.632 143 G HN 0.951 nan 8.290 nan 0.000 0.508 144 A N 0.165 123.062 122.820 0.128 0.000 2.307 144 A HA 0.699 5.019 4.320 0.000 0.000 0.271 144 A C 0.970 178.611 177.584 0.095 0.000 1.188 144 A CA 1.856 53.960 52.037 0.111 0.000 0.810 144 A CB -0.050 19.036 19.000 0.144 0.000 1.123 144 A HN 2.065 nan 8.150 nan 0.000 0.509 145 T N -2.477 112.113 114.554 0.059 0.000 2.901 145 T HA 0.615 4.965 4.350 0.000 0.000 0.293 145 T C -0.097 174.611 174.700 0.013 0.000 1.084 145 T CA -0.823 61.300 62.100 0.038 0.000 1.008 145 T CB 0.412 69.285 68.868 0.008 0.000 1.170 145 T HN 0.528 nan 8.240 nan 0.000 0.509 146 L N 1.330 122.548 121.223 -0.009 0.000 2.483 146 L HA 0.377 4.717 4.340 0.000 0.000 0.277 146 L C 2.033 178.874 176.870 -0.048 0.000 1.248 146 L CA 1.089 55.912 54.840 -0.029 0.000 0.825 146 L CB -0.573 41.430 42.059 -0.093 0.000 1.096 146 L HN 1.252 nan 8.230 nan 0.000 0.512 147 G N 0.049 108.815 108.800 -0.058 0.000 2.640 147 G HA2 -0.347 3.613 3.960 0.000 0.000 0.226 147 G HA3 -0.347 3.613 3.960 0.000 0.000 0.226 147 G C 0.719 175.589 174.900 -0.051 0.000 1.222 147 G CA 0.477 45.538 45.100 -0.064 0.000 0.729 147 G HN 0.699 nan 8.290 nan 0.000 0.516 148 D N 1.042 121.419 120.400 -0.038 0.000 2.178 148 D HA 0.037 4.677 4.640 0.000 0.000 0.201 148 D C 2.591 178.852 176.300 -0.065 0.000 0.980 148 D CA 1.132 55.112 54.000 -0.033 0.000 0.842 148 D CB -0.284 40.512 40.800 -0.007 0.000 0.948 148 D HN 0.510 nan 8.370 nan 0.000 0.472 149 L N 0.065 121.239 121.223 -0.082 0.000 2.261 149 L HA -0.120 4.220 4.340 0.000 0.000 0.216 149 L C 2.039 178.853 176.870 -0.093 0.000 1.114 149 L CA 0.486 55.248 54.840 -0.130 0.000 0.777 149 L CB -0.372 41.645 42.059 -0.070 0.000 0.910 149 L HN 0.134 nan 8.230 nan 0.000 0.440 150 L N -0.276 120.906 121.223 -0.067 0.000 2.217 150 L HA -0.118 4.222 4.340 0.000 0.000 0.211 150 L C 1.762 178.596 176.870 -0.061 0.000 1.107 150 L CA 0.696 55.499 54.840 -0.062 0.000 0.783 150 L CB -0.363 41.657 42.059 -0.064 0.000 0.919 150 L HN 0.357 nan 8.230 nan 0.000 0.442 151 N N -0.331 118.335 118.700 -0.057 0.000 2.398 151 N HA 0.159 4.899 4.740 0.000 0.000 0.188 151 N C 0.413 175.897 175.510 -0.044 0.000 1.122 151 N CA 0.364 53.390 53.050 -0.041 0.000 0.866 151 N CB 0.443 38.916 38.487 -0.024 0.000 0.970 151 N HN 0.269 nan 8.380 nan 0.000 0.462 152 L N 0.216 121.389 121.223 -0.084 0.000 2.440 152 L HA 0.375 4.715 4.340 0.000 0.000 0.262 152 L C 0.385 177.187 176.870 -0.114 0.000 1.072 152 L CA -0.636 54.144 54.840 -0.101 0.000 0.798 152 L CB 0.860 42.782 42.059 -0.228 0.000 1.307 152 L HN -0.099 nan 8.230 nan 0.000 0.475 153 Q N 0.556 120.277 119.800 -0.133 0.000 2.456 153 Q HA 0.537 4.877 4.340 0.000 0.000 0.284 153 Q C -1.426 174.374 176.000 -0.333 0.000 1.061 153 Q CA -0.671 54.962 55.803 -0.282 0.000 0.799 153 Q CB 3.303 31.753 28.738 -0.480 0.000 1.445 153 Q HN 0.456 nan 8.270 nan 0.000 0.411 154 I N 2.082 122.419 120.570 -0.388 0.000 2.354 154 I HA 0.290 4.460 4.170 0.000 0.000 0.286 154 I C -1.124 174.786 176.117 -0.345 0.000 1.007 154 I CA -0.581 60.568 61.300 -0.252 0.000 1.167 154 I CB 0.590 38.503 38.000 -0.145 0.000 1.320 154 I HN 0.440 nan 8.210 nan 0.000 0.458 155 Y N 6.541 126.818 120.300 -0.038 0.000 2.313 155 Y HA 0.459 5.009 4.550 0.000 0.000 0.332 155 Y C -0.189 175.815 175.900 0.173 0.000 1.071 155 Y CA -0.624 57.497 58.100 0.035 0.000 1.169 155 Y CB 1.215 39.633 38.460 -0.070 0.000 1.192 155 Y HN 0.374 nan 8.280 nan 0.000 0.487 156 L N 5.725 127.162 121.223 0.356 0.000 2.372 156 L HA 0.433 4.773 4.340 0.000 0.000 0.274 156 L C -1.684 175.406 176.870 0.367 0.000 0.988 156 L CA -1.081 53.963 54.840 0.340 0.000 0.833 156 L CB 0.691 42.843 42.059 0.156 0.000 1.236 156 L HN 0.597 nan 8.230 nan 0.000 0.410 157 Y N 4.602 125.048 120.300 0.243 0.000 2.487 157 Y HA 0.860 5.410 4.550 0.000 0.000 0.337 157 Y C -0.742 175.167 175.900 0.016 0.000 1.076 157 Y CA -0.385 57.750 58.100 0.059 0.000 1.115 157 Y CB 1.874 40.217 38.460 -0.195 0.000 1.235 157 Y HN 0.805 nan 8.280 nan 0.000 0.468 158 A N 2.346 124.644 122.820 -0.870 0.000 2.455 158 A HA 0.432 4.752 4.320 0.000 0.000 0.300 158 A C 0.134 177.145 177.584 -0.954 0.000 1.040 158 A CA -0.164 51.504 52.037 -0.615 0.000 0.697 158 A CB 0.954 19.788 19.000 -0.277 0.000 1.265 158 A HN 1.022 nan 8.150 nan 0.000 0.407 159 S N 1.000 116.421 115.700 -0.465 0.000 2.489 159 S HA 0.107 4.577 4.470 0.000 0.000 0.228 159 S C 0.378 174.884 174.600 -0.156 0.000 0.995 159 S CA 0.893 58.956 58.200 -0.229 0.000 0.934 159 S CB -0.162 63.061 63.200 0.038 0.000 0.771 159 S HN 0.735 nan 8.310 nan 0.000 0.522 160 E N 0.118 120.229 120.200 -0.147 0.000 2.392 160 E HA 0.667 5.017 4.350 0.000 0.000 0.269 160 E C -1.083 175.460 176.600 -0.096 0.000 0.924 160 E CA -1.140 55.205 56.400 -0.091 0.000 0.784 160 E CB 1.863 31.533 29.700 -0.050 0.000 1.292 160 E HN 0.248 nan 8.360 nan 0.000 0.447 161 A N 0.967 123.748 122.820 -0.066 0.000 2.540 161 A HA 0.322 4.642 4.320 0.000 0.000 0.239 161 A C -0.301 177.256 177.584 -0.046 0.000 1.061 161 A CA 0.039 52.043 52.037 -0.055 0.000 0.758 161 A CB 0.087 19.066 19.000 -0.037 0.000 0.991 161 A HN 0.246 nan 8.150 nan 0.000 0.502 162 V N 5.667 125.554 119.914 -0.044 0.000 2.569 162 V HA 0.318 4.438 4.120 0.000 0.000 0.301 162 V C -2.308 173.773 176.094 -0.022 0.000 1.044 162 V CA -1.353 60.928 62.300 -0.031 0.000 0.874 162 V CB 1.868 33.671 31.823 -0.034 0.000 1.002 162 V HN 0.824 nan 8.190 nan 0.000 0.424 163 P HA 0.147 nan 4.420 nan 0.000 0.270 163 P C -0.278 177.015 177.300 -0.011 0.000 1.221 163 P CA 0.180 63.273 63.100 -0.011 0.000 0.788 163 P CB 0.491 32.187 31.700 -0.007 0.000 0.904 164 A N 2.012 124.825 122.820 -0.011 0.000 2.332 164 A HA 0.289 4.609 4.320 0.000 0.000 0.258 164 A C 0.666 178.243 177.584 -0.011 0.000 1.087 164 A CA -0.055 51.975 52.037 -0.012 0.000 0.802 164 A CB -0.181 18.812 19.000 -0.011 0.000 1.042 164 A HN 0.618 nan 8.150 nan 0.000 0.489 165 K N -1.343 119.048 120.400 -0.015 0.000 3.529 165 K HA -0.254 4.066 4.320 0.000 0.000 0.313 165 K C 1.032 177.625 176.600 -0.012 0.000 1.316 165 K CA 1.544 57.821 56.287 -0.017 0.000 0.988 165 K CB -2.389 30.104 32.500 -0.012 0.000 1.252 165 K HN 1.259 nan 8.250 nan 0.000 0.438 166 A N 0.504 123.319 122.820 -0.008 0.000 2.206 166 A HA 0.244 4.564 4.320 0.000 0.000 0.211 166 A C 0.683 178.269 177.584 0.003 0.000 1.158 166 A CA 0.861 52.898 52.037 -0.000 0.000 0.761 166 A CB 0.488 19.488 19.000 0.000 0.000 0.801 166 A HN 0.041 nan 8.150 nan 0.000 0.473 167 V N 0.401 120.309 119.914 -0.010 0.000 2.569 167 V HA 0.325 4.445 4.120 0.000 0.000 0.301 167 V C -0.944 175.115 176.094 -0.058 0.000 1.044 167 V CA -0.611 61.681 62.300 -0.013 0.000 0.874 167 V CB 1.943 33.766 31.823 0.001 0.000 1.002 167 V HN 0.001 nan 8.190 nan 0.000 0.424 168 V N 5.518 125.376 119.914 -0.094 0.000 2.398 168 V HA 0.464 4.584 4.120 0.000 0.000 0.286 168 V C -0.121 175.764 176.094 -0.348 0.000 1.026 168 V CA -0.654 61.504 62.300 -0.236 0.000 0.868 168 V CB 1.942 33.586 31.823 -0.298 0.000 0.982 168 V HN 0.588 nan 8.190 nan 0.000 0.443 169 V N 5.304 124.998 119.914 -0.367 0.000 2.333 169 V HA 0.339 4.459 4.120 0.000 0.000 0.274 169 V C 0.034 175.788 176.094 -0.568 0.000 1.028 169 V CA -0.624 61.465 62.300 -0.351 0.000 0.851 169 V CB 0.448 32.158 31.823 -0.188 0.000 1.000 169 V HN 0.778 nan 8.190 nan 0.000 0.456 170 H N 4.844 123.544 119.070 -0.616 0.000 2.580 170 H HA 0.485 5.041 4.556 0.000 0.000 0.322 170 H C -0.673 174.296 175.328 -0.599 0.000 1.082 170 H CA -0.478 55.084 56.048 -0.810 0.000 1.383 170 H CB 2.209 30.910 29.762 -1.768 0.000 1.450 170 H HN 0.359 nan 8.280 nan 0.000 0.505 171 L N 3.114 124.048 121.223 -0.480 0.000 2.385 171 L HA 0.284 4.624 4.340 0.000 0.000 0.273 171 L C -0.530 176.026 176.870 -0.523 0.000 0.990 171 L CA -0.353 54.161 54.840 -0.543 0.000 0.821 171 L CB 1.754 43.279 42.059 -0.890 0.000 1.279 171 L HN 0.612 nan 8.230 nan 0.000 0.412 172 E N 4.243 124.292 120.200 -0.251 0.000 2.220 172 E HA 0.507 4.857 4.350 0.000 0.000 0.256 172 E C -1.438 175.120 176.600 -0.069 0.000 0.881 172 E CA -0.627 55.704 56.400 -0.115 0.000 0.766 172 E CB 2.359 32.101 29.700 0.070 0.000 1.187 172 E HN 0.309 nan 8.360 nan 0.000 0.419 173 V N 2.887 122.775 119.914 -0.044 0.000 2.384 173 V HA 0.196 4.316 4.120 0.000 0.000 0.287 173 V C 0.069 176.230 176.094 0.112 0.000 1.020 173 V CA -0.742 61.609 62.300 0.084 0.000 0.850 173 V CB 1.496 33.435 31.823 0.195 0.000 0.987 173 V HN 0.659 nan 8.190 nan 0.000 0.436 174 E N 5.357 125.617 120.200 0.099 0.000 2.194 174 E HA 0.472 4.822 4.350 0.000 0.000 0.284 174 E C -0.847 175.879 176.600 0.209 0.000 1.035 174 E CA -0.386 56.049 56.400 0.058 0.000 0.836 174 E CB 0.665 30.386 29.700 0.036 0.000 1.070 174 E HN 0.973 nan 8.360 nan 0.000 0.401 175 H N 0.327 119.591 119.070 0.324 0.000 2.977 175 H HA 0.397 4.953 4.556 0.000 0.000 0.350 175 H C -0.989 174.430 175.328 0.153 0.000 1.238 175 H CA -1.012 55.234 56.048 0.331 0.000 1.124 175 H CB 0.277 30.137 29.762 0.163 0.000 1.866 175 H HN 0.152 nan 8.280 nan 0.000 0.550 176 V N 1.548 121.449 119.914 -0.021 0.000 2.673 176 V HA 0.017 4.137 4.120 0.000 0.000 0.303 176 V C 1.071 177.152 176.094 -0.022 0.000 1.046 176 V CA 0.008 62.010 62.300 -0.497 0.000 1.126 176 V CB 0.085 31.635 31.823 -0.455 0.000 0.934 176 V HN 0.709 nan 8.190 nan 0.000 0.487 177 R N 6.733 127.163 120.500 -0.116 0.000 2.458 177 R HA 0.150 4.490 4.340 0.000 0.000 0.303 177 R C -2.050 174.167 176.300 -0.137 0.000 1.013 177 R CA -1.184 54.895 56.100 -0.036 0.000 1.026 177 R CB 0.471 30.744 30.300 -0.046 0.000 0.948 177 R HN 0.562 nan 8.270 nan 0.000 0.417 178 P HA -0.016 nan 4.420 nan 0.000 0.267 178 P C -0.741 176.248 177.300 -0.519 0.000 1.200 178 P CA -0.078 62.877 63.100 -0.242 0.000 0.772 178 P CB 0.676 32.279 31.700 -0.162 0.000 0.855 179 T N 0.027 114.310 114.554 -0.451 0.000 2.889 179 T HA 0.559 4.909 4.350 0.000 0.000 0.291 179 T C 0.035 174.417 174.700 -0.530 0.000 0.995 179 T CA -0.484 61.268 62.100 -0.581 0.000 1.092 179 T CB 0.010 68.735 68.868 -0.238 0.000 0.954 179 T HN 0.210 nan 8.240 nan 0.000 0.506 180 F N -0.415 119.531 119.950 -0.006 0.000 2.492 180 F HA 0.532 5.059 4.527 0.000 0.000 0.327 180 F C 0.324 176.115 175.800 -0.015 0.000 1.079 180 F CA -2.282 55.709 58.000 -0.015 0.000 0.967 180 F CB 0.177 39.161 39.000 -0.026 0.000 1.169 180 F HN 0.404 nan 8.300 nan 0.000 0.472 181 D N 1.301 121.813 120.400 0.186 0.000 2.488 181 D HA 0.005 4.645 4.640 0.000 0.000 0.238 181 D C 0.083 176.416 176.300 0.056 0.000 1.138 181 D CA 0.659 54.727 54.000 0.114 0.000 0.873 181 D CB 0.761 41.592 40.800 0.052 0.000 1.183 181 D HN 0.564 nan 8.370 nan 0.000 0.458 182 D N 2.144 122.588 120.400 0.074 0.000 2.469 182 D HA 0.072 4.712 4.640 0.000 0.000 0.213 182 D C -0.392 175.575 176.300 -0.555 0.000 1.135 182 D CA 0.045 53.920 54.000 -0.209 0.000 0.834 182 D CB 0.412 41.072 40.800 -0.234 0.000 1.009 182 D HN 0.230 nan 8.370 nan 0.000 0.507 183 F N -0.176 119.727 119.950 -0.079 0.000 2.551 183 F HA 0.402 4.929 4.527 -0.000 0.000 0.316 183 F C 0.272 176.026 175.800 -0.075 0.000 1.089 183 F CA -1.114 56.862 58.000 -0.040 0.000 0.915 183 F CB 1.128 40.145 39.000 0.029 0.000 1.186 183 F HN -0.323 nan 8.300 nan 0.000 0.456 184 F N 0.421 120.472 119.950 0.168 0.000 2.399 184 F HA 0.316 4.843 4.527 0.000 0.000 0.313 184 F C 1.125 176.991 175.800 0.110 0.000 1.202 184 F CA -0.098 57.962 58.000 0.101 0.000 1.192 184 F CB 0.637 39.678 39.000 0.067 0.000 1.256 184 F HN 0.297 nan 8.300 nan 0.000 0.558 185 T N 3.673 118.397 114.554 0.284 0.000 2.916 185 T HA 0.117 4.467 4.350 0.000 0.000 0.303 185 T C -2.231 172.548 174.700 0.132 0.000 1.025 185 T CA -0.829 61.362 62.100 0.153 0.000 1.142 185 T CB 0.299 69.222 68.868 0.090 0.000 0.947 185 T HN 0.242 nan 8.240 nan 0.000 0.544 186 P HA 0.136 nan 4.420 nan 0.000 0.268 186 P C 0.710 178.026 177.300 0.026 0.000 1.485 186 P CA -0.188 62.960 63.100 0.080 0.000 1.102 186 P CB 0.249 31.989 31.700 0.066 0.000 1.501 187 V N 0.793 120.689 119.914 -0.031 0.000 3.048 187 V HA 0.140 4.260 4.120 0.000 0.000 0.241 187 V C 0.878 176.913 176.094 -0.098 0.000 1.129 187 V CA 0.368 62.601 62.300 -0.111 0.000 1.128 187 V CB -1.391 30.287 31.823 -0.241 0.000 0.849 187 V HN 0.084 nan 8.190 nan 0.000 0.475 188 Y N 5.023 125.325 120.300 0.004 0.000 2.990 188 Y HA 0.375 4.925 4.550 0.000 0.000 0.360 188 Y C 1.369 177.272 175.900 0.004 0.000 1.130 188 Y CA -0.404 57.694 58.100 -0.004 0.000 2.047 188 Y CB -1.785 36.665 38.460 -0.017 0.000 2.189 188 Y HN 0.691 nan 8.280 nan 0.000 0.406 189 R N 0.000 120.581 120.500 0.135 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.150 56.100 0.083 0.000 0.921 189 R CB 0.000 30.341 30.300 0.069 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535