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_3 DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.578 177.584 -0.010 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 37 A N 1.010 123.823 122.820 -0.011 0.000 1.508 37 A HA 0.863 5.183 4.320 -0.000 0.000 0.143 37 A C 1.231 178.808 177.584 -0.013 0.000 1.532 37 A CA 1.073 53.103 52.037 -0.011 0.000 2.572 37 A CB -0.739 18.254 19.000 -0.011 0.000 2.693 37 A HN 1.964 nan 8.150 nan 0.000 1.315 38 G N -0.878 107.913 108.800 -0.015 0.000 2.583 38 G HA2 0.441 4.401 3.960 -0.000 0.000 0.214 38 G HA3 0.441 4.401 3.960 -0.000 0.000 0.214 38 G C 0.233 175.121 174.900 -0.020 0.000 2.072 38 G CA 1.084 46.174 45.100 -0.017 0.000 0.745 38 G HN 1.379 nan 8.290 nan 0.000 0.762 39 Q N -1.211 118.576 119.800 -0.022 0.000 2.151 39 Q HA 0.122 4.462 4.340 -0.000 0.000 0.170 39 Q C 0.422 176.405 176.000 -0.029 0.000 0.567 39 Q CA 0.200 55.988 55.803 -0.025 0.000 1.011 39 Q CB -0.840 27.881 28.738 -0.028 0.000 1.382 39 Q HN 0.594 nan 8.270 nan 0.000 0.323 40 G N 1.400 110.184 108.800 -0.026 0.000 3.375 40 G HA2 0.197 4.156 3.960 -0.000 0.000 0.247 40 G HA3 0.197 4.156 3.960 -0.000 0.000 0.247 40 G C -0.270 174.613 174.900 -0.028 0.000 1.343 40 G CA -0.004 45.078 45.100 -0.029 0.000 1.368 40 G HN 0.085 nan 8.290 nan 0.000 0.549 41 K N 0.062 120.444 120.400 -0.030 0.000 2.378 41 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 41 K C -0.150 176.429 176.600 -0.035 0.000 0.931 41 K CA -0.718 55.552 56.287 -0.028 0.000 0.794 41 K CB 2.492 34.979 32.500 -0.022 0.000 1.181 41 K HN 0.110 nan 8.250 nan 0.000 0.425 42 A N 1.995 124.794 122.820 -0.035 0.000 2.287 42 A HA 0.397 4.717 4.320 -0.000 0.000 0.273 42 A C -0.309 177.255 177.584 -0.033 0.000 1.091 42 A CA -0.545 51.467 52.037 -0.042 0.000 0.817 42 A CB 0.227 19.201 19.000 -0.042 0.000 1.069 42 A HN 0.758 nan 8.150 nan 0.000 0.492 43 I N 0.316 120.864 120.570 -0.036 0.000 2.452 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 43 I C 0.315 176.420 176.117 -0.021 0.000 1.079 43 I CA 0.091 61.374 61.300 -0.029 0.000 1.387 43 I CB 0.180 38.161 38.000 -0.032 0.000 1.404 43 I HN 0.563 nan 8.210 nan 0.000 0.522 44 K N 6.624 127.013 120.400 -0.018 0.000 2.205 44 K HA 0.683 5.003 4.320 -0.000 0.000 0.279 44 K C -0.245 176.347 176.600 -0.013 0.000 1.027 44 K CA -0.602 55.679 56.287 -0.010 0.000 0.932 44 K CB 0.969 33.465 32.500 -0.006 0.000 1.032 44 K HN 0.846 nan 8.250 nan 0.000 0.466 45 A N 4.828 127.646 122.820 -0.003 0.000 2.483 45 A HA 0.178 4.498 4.320 -0.000 0.000 0.238 45 A C 0.533 178.115 177.584 -0.003 0.000 1.070 45 A CA -0.433 51.601 52.037 -0.005 0.000 0.770 45 A CB -0.288 18.729 19.000 0.027 0.000 1.008 45 A HN 0.858 nan 8.150 nan 0.000 0.497 46 I N -0.210 120.330 120.570 -0.051 0.000 3.004 46 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 46 I C 0.756 176.927 176.117 0.091 0.000 1.144 46 I CA -0.562 60.715 61.300 -0.039 0.000 1.353 46 I CB 0.576 38.472 38.000 -0.174 0.000 1.417 46 I HN 0.735 nan 8.210 nan 0.000 0.602 47 A N 3.563 126.444 122.820 0.101 0.000 2.566 47 A HA 0.378 4.698 4.320 -0.000 0.000 0.245 47 A C 1.359 179.094 177.584 0.251 0.000 1.056 47 A CA 0.603 52.724 52.037 0.140 0.000 0.757 47 A CB -0.977 18.080 19.000 0.096 0.000 0.979 47 A HN 1.818 nan 8.150 nan 0.000 0.508 48 G N 0.994 109.901 108.800 0.179 0.000 2.217 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 48 G C 0.041 174.965 174.900 0.041 0.000 0.990 48 G CA 0.682 45.844 45.100 0.102 0.000 0.627 48 G HN 0.852 nan 8.290 nan 0.000 0.522 49 Y N 1.198 121.506 120.300 0.014 0.000 2.568 49 Y HA 0.729 5.278 4.550 -0.000 0.000 0.327 49 Y C 0.822 176.698 175.900 -0.041 0.000 1.163 49 Y CA -0.508 57.587 58.100 -0.008 0.000 1.219 49 Y CB 2.042 40.496 38.460 -0.010 0.000 1.308 49 Y HN 0.568 nan 8.280 nan 0.000 0.503 50 S N -0.092 115.634 115.700 0.043 0.000 2.685 50 S HA 0.791 5.261 4.470 -0.000 0.000 0.282 50 S C -1.430 173.065 174.600 -0.174 0.000 1.159 50 S CA -0.915 57.261 58.200 -0.040 0.000 0.833 50 S CB 1.531 64.718 63.200 -0.022 0.000 1.151 50 S HN 0.459 nan 8.310 nan 0.000 0.485 51 I N 1.725 122.240 120.570 -0.092 0.000 2.410 51 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 51 I C -0.505 175.626 176.117 0.023 0.000 1.009 51 I CA -0.424 60.836 61.300 -0.066 0.000 1.111 51 I CB 2.066 40.069 38.000 0.005 0.000 1.262 51 I HN 0.570 nan 8.210 nan 0.000 0.443 52 S N 6.302 122.061 115.700 0.098 0.000 2.480 52 S HA 0.511 4.981 4.470 -0.000 0.000 0.286 52 S C -0.450 174.330 174.600 0.301 0.000 1.180 52 S CA -0.785 57.599 58.200 0.306 0.000 1.075 52 S CB 1.005 64.546 63.200 0.567 0.000 0.996 52 S HN 0.436 nan 8.310 nan 0.000 0.487 53 K N 1.956 122.540 120.400 0.306 0.000 2.371 53 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 53 K C -1.154 175.669 176.600 0.372 0.000 0.934 53 K CA -0.842 55.562 56.287 0.195 0.000 0.798 53 K CB 2.067 34.661 32.500 0.156 0.000 1.204 53 K HN 0.759 nan 8.250 nan 0.000 0.427 54 W N 0.711 122.049 121.300 0.064 0.000 2.989 54 W HA 0.368 5.028 4.660 -0.000 0.000 0.344 54 W C -1.448 175.047 176.519 -0.040 0.000 1.233 54 W CA -0.789 56.570 57.345 0.023 0.000 1.187 54 W CB 0.496 29.962 29.460 0.008 0.000 1.443 54 W HN 0.648 nan 8.180 nan 0.000 0.573 55 E N 1.565 121.875 120.200 0.182 0.000 2.404 55 E HA 0.890 5.240 4.350 -0.000 0.000 0.264 55 E C -1.325 175.287 176.600 0.021 0.000 0.946 55 E CA -1.586 54.754 56.400 -0.101 0.000 0.806 55 E CB 2.269 31.779 29.700 -0.316 0.000 1.334 55 E HN 0.989 nan 8.360 nan 0.000 0.429 56 A N 0.694 123.440 122.820 -0.123 0.000 2.465 56 A HA 0.460 4.780 4.320 -0.000 0.000 0.292 56 A C -0.914 176.602 177.584 -0.113 0.000 1.041 56 A CA -0.658 51.342 52.037 -0.061 0.000 0.718 56 A CB 1.946 20.935 19.000 -0.018 0.000 1.266 56 A HN 0.393 nan 8.150 nan 0.000 0.403 57 S N 0.900 116.554 115.700 -0.077 0.000 2.601 57 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 57 S C 0.905 175.472 174.600 -0.055 0.000 1.305 57 S CA 0.324 58.479 58.200 -0.074 0.000 1.022 57 S CB 0.474 63.644 63.200 -0.050 0.000 0.940 57 S HN 1.754 nan 8.310 nan 0.000 0.525 58 S N 3.125 118.796 115.700 -0.048 0.000 2.632 58 S HA 0.426 4.896 4.470 -0.000 0.000 0.267 58 S C -0.741 173.845 174.600 -0.023 0.000 1.276 58 S CA -0.696 57.485 58.200 -0.032 0.000 0.998 58 S CB 0.527 63.714 63.200 -0.022 0.000 0.953 58 S HN 0.704 nan 8.310 nan 0.000 0.547 59 D N 0.661 121.050 120.400 -0.017 0.000 2.228 59 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 59 D C 0.289 176.582 176.300 -0.012 0.000 0.995 59 D CA -0.288 53.704 54.000 -0.014 0.000 0.903 59 D CB 1.699 42.492 40.800 -0.012 0.000 1.205 59 D HN 0.871 nan 8.370 nan 0.000 0.459 60 A N 1.350 124.163 122.820 -0.011 0.000 2.583 60 A HA 0.202 4.522 4.320 -0.000 0.000 0.231 60 A C 0.135 177.710 177.584 -0.015 0.000 1.065 60 A CA 0.401 52.430 52.037 -0.013 0.000 0.760 60 A CB 0.076 19.069 19.000 -0.012 0.000 1.001 60 A HN 0.629 nan 8.150 nan 0.000 0.509 61 I N 1.283 121.839 120.570 -0.024 0.000 2.610 61 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 61 I C 0.199 176.284 176.117 -0.055 0.000 1.163 61 I CA -0.330 60.949 61.300 -0.035 0.000 1.044 61 I CB 2.072 40.049 38.000 -0.039 0.000 1.251 61 I HN 0.876 nan 8.210 nan 0.000 0.424 62 T N 4.113 118.636 114.554 -0.052 0.000 2.913 62 T HA 0.680 5.030 4.350 -0.000 0.000 0.287 62 T C 0.599 175.242 174.700 -0.096 0.000 1.008 62 T CA -0.338 61.728 62.100 -0.057 0.000 1.067 62 T CB 1.441 70.289 68.868 -0.034 0.000 0.996 62 T HN 0.874 nan 8.240 nan 0.000 0.513 63 A N 2.864 125.629 122.820 -0.091 0.000 2.616 63 A HA 0.226 4.546 4.320 -0.000 0.000 0.234 63 A C 1.337 178.841 177.584 -0.133 0.000 1.024 63 A CA 0.047 52.013 52.037 -0.119 0.000 0.758 63 A CB -0.494 18.465 19.000 -0.068 0.000 0.939 63 A HN 1.001 nan 8.150 nan 0.000 0.510 64 K N -1.530 118.730 120.400 -0.233 0.000 3.495 64 K HA -0.264 4.056 4.320 -0.000 0.000 0.315 64 K C 0.575 177.126 176.600 -0.081 0.000 1.301 64 K CA 1.566 57.771 56.287 -0.138 0.000 0.985 64 K CB -2.816 29.705 32.500 0.035 0.000 1.244 64 K HN 1.622 nan 8.250 nan 0.000 0.433 65 A N 0.842 123.576 122.820 -0.144 0.000 2.296 65 A HA 0.531 4.851 4.320 -0.000 0.000 0.264 65 A C 0.248 177.848 177.584 0.026 0.000 1.097 65 A CA 0.449 52.469 52.037 -0.028 0.000 0.811 65 A CB 0.519 19.501 19.000 -0.030 0.000 1.072 65 A HN 0.167 nan 8.150 nan 0.000 0.495 66 T N 2.317 116.952 114.554 0.135 0.000 3.089 66 T HA 0.270 4.620 4.350 -0.000 0.000 0.340 66 T C -0.659 174.175 174.700 0.225 0.000 1.008 66 T CA -0.600 61.652 62.100 0.253 0.000 1.096 66 T CB 0.111 69.203 68.868 0.374 0.000 1.024 66 T HN 0.651 nan 8.240 nan 0.000 0.477 67 N N 1.863 120.661 118.700 0.164 0.000 2.399 67 N HA 0.581 5.321 4.740 -0.000 0.000 0.250 67 N C -0.056 175.520 175.510 0.110 0.000 1.272 67 N CA -0.518 52.597 53.050 0.108 0.000 0.928 67 N CB 0.531 39.049 38.487 0.052 0.000 1.158 67 N HN 0.734 nan 8.380 nan 0.000 0.463 68 A N 1.265 124.090 122.820 0.009 0.000 3.127 68 A HA 0.285 4.605 4.320 -0.000 0.000 0.319 68 A C 0.192 177.653 177.584 -0.204 0.000 1.104 68 A CA -0.730 51.197 52.037 -0.184 0.000 0.802 68 A CB -0.293 18.613 19.000 -0.157 0.000 1.193 68 A HN 0.622 nan 8.150 nan 0.000 0.479 69 M N 0.537 120.034 119.600 -0.172 0.000 2.198 69 M HA 0.582 5.062 4.480 -0.000 0.000 0.315 69 M C 0.162 176.359 176.300 -0.171 0.000 1.134 69 M CA 0.080 55.302 55.300 -0.130 0.000 1.171 69 M CB 0.354 32.902 32.600 -0.086 0.000 1.413 69 M HN 0.543 nan 8.290 nan 0.000 0.467 70 S N 0.513 116.145 115.700 -0.114 0.000 2.568 70 S HA 0.719 5.189 4.470 -0.000 0.000 0.302 70 S C -0.472 174.095 174.600 -0.056 0.000 1.082 70 S CA -0.994 57.142 58.200 -0.107 0.000 1.009 70 S CB 1.388 64.534 63.200 -0.090 0.000 1.069 70 S HN 0.545 nan 8.310 nan 0.000 0.500 71 I N 2.161 122.704 120.570 -0.046 0.000 2.556 71 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 71 I C 0.377 176.500 176.117 0.010 0.000 1.114 71 I CA 0.737 62.058 61.300 0.035 0.000 1.418 71 I CB 0.554 38.573 38.000 0.032 0.000 1.394 71 I HN 0.707 nan 8.210 nan 0.000 0.552 72 T N 7.274 121.842 114.554 0.023 0.000 2.892 72 T HA 0.466 4.816 4.350 -0.000 0.000 0.311 72 T C -0.129 174.347 174.700 -0.373 0.000 1.033 72 T CA -0.650 61.372 62.100 -0.130 0.000 0.991 72 T CB 0.427 69.224 68.868 -0.120 0.000 0.981 72 T HN 0.088 nan 8.240 nan 0.000 0.457 73 L N 4.635 125.620 121.223 -0.396 0.000 2.499 73 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 73 L C -1.921 174.548 176.870 -0.669 0.000 1.234 73 L CA -1.168 53.277 54.840 -0.659 0.000 0.839 73 L CB -0.468 41.353 42.059 -0.395 0.000 1.104 73 L HN 0.369 nan 8.230 nan 0.000 0.500 74 P HA 0.062 nan 4.420 nan 0.000 0.275 74 P C 0.616 177.774 177.300 -0.236 0.000 1.228 74 P CA -0.276 62.553 63.100 -0.452 0.000 0.786 74 P CB 0.457 31.935 31.700 -0.370 0.000 0.927 75 H N 2.771 121.723 119.070 -0.195 0.000 2.292 75 H HA -0.239 4.317 4.556 -0.000 0.000 0.292 75 H C 0.969 176.228 175.328 -0.115 0.000 1.100 75 H CA 2.442 58.409 56.048 -0.135 0.000 1.238 75 H CB -0.075 29.631 29.762 -0.093 0.000 1.355 75 H HN 0.453 nan 8.280 nan 0.000 0.484 76 E N 0.343 120.601 120.200 0.097 0.000 2.273 76 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 76 E C 2.268 178.842 176.600 -0.044 0.000 1.002 76 E CA 0.874 57.309 56.400 0.058 0.000 0.828 76 E CB -0.222 29.506 29.700 0.047 0.000 0.747 76 E HN 0.504 nan 8.360 nan 0.000 0.491 77 L N -0.180 120.971 121.223 -0.121 0.000 2.640 77 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 77 L C 1.366 178.117 176.870 -0.198 0.000 1.123 77 L CA 0.036 54.773 54.840 -0.171 0.000 0.900 77 L CB 0.279 42.212 42.059 -0.210 0.000 1.146 77 L HN -0.011 nan 8.230 nan 0.000 0.484 78 S N -0.320 115.240 115.700 -0.233 0.000 2.522 78 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 78 S C 1.191 175.672 174.600 -0.197 0.000 0.986 78 S CA 0.325 58.374 58.200 -0.251 0.000 0.929 78 S CB -0.182 62.799 63.200 -0.364 0.000 0.769 78 S HN 0.579 nan 8.310 nan 0.000 0.529 79 S N 1.377 116.980 115.700 -0.161 0.000 2.580 79 S HA 0.168 4.638 4.470 -0.000 0.000 0.266 79 S C 0.882 175.421 174.600 -0.102 0.000 1.354 79 S CA -0.412 57.720 58.200 -0.113 0.000 1.008 79 S CB 0.646 63.798 63.200 -0.079 0.000 0.898 79 S HN 0.088 nan 8.310 nan 0.000 0.555 80 E N 0.912 121.064 120.200 -0.080 0.000 2.106 80 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 80 E C 1.869 178.427 176.600 -0.069 0.000 0.984 80 E CA 1.215 57.573 56.400 -0.070 0.000 0.806 80 E CB -0.275 29.392 29.700 -0.054 0.000 0.750 80 E HN 0.749 nan 8.360 nan 0.000 0.458 81 K N 0.647 121.008 120.400 -0.066 0.000 2.063 81 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 81 K C 1.487 178.034 176.600 -0.088 0.000 1.048 81 K CA 1.605 57.851 56.287 -0.067 0.000 0.928 81 K CB -0.154 32.310 32.500 -0.060 0.000 0.713 81 K HN 0.067 nan 8.250 nan 0.000 0.442 82 N N 0.447 119.084 118.700 -0.104 0.000 2.207 82 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 82 N C 1.078 176.503 175.510 -0.142 0.000 1.020 82 N CA 0.879 53.846 53.050 -0.137 0.000 0.858 82 N CB -0.098 38.298 38.487 -0.151 0.000 0.991 82 N HN 0.204 nan 8.380 nan 0.000 0.427 83 K N 0.993 121.320 120.400 -0.123 0.000 2.589 83 K HA -0.089 4.231 4.320 -0.000 0.000 0.195 83 K C 0.427 176.977 176.600 -0.084 0.000 1.042 83 K CA 0.770 56.992 56.287 -0.109 0.000 0.940 83 K CB 0.004 32.445 32.500 -0.098 0.000 0.776 83 K HN 0.382 nan 8.250 nan 0.000 0.487 84 E N 0.076 120.227 120.200 -0.082 0.000 2.583 84 E HA 0.122 4.471 4.350 -0.000 0.000 0.213 84 E C -0.513 176.052 176.600 -0.059 0.000 0.989 84 E CA -0.223 56.141 56.400 -0.059 0.000 0.991 84 E CB 0.521 30.190 29.700 -0.051 0.000 1.040 84 E HN 0.144 nan 8.360 nan 0.000 0.481 85 L N 2.323 123.493 121.223 -0.088 0.000 2.410 85 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 85 L C 0.508 177.365 176.870 -0.021 0.000 1.152 85 L CA 0.086 54.873 54.840 -0.088 0.000 0.855 85 L CB 0.416 42.375 42.059 -0.166 0.000 1.129 85 L HN -0.132 nan 8.230 nan 0.000 0.463 86 K N 2.565 122.972 120.400 0.011 0.000 2.350 86 K HA 0.258 4.578 4.320 -0.000 0.000 0.279 86 K C -0.482 176.258 176.600 0.233 0.000 1.027 86 K CA -0.452 55.896 56.287 0.101 0.000 0.969 86 K CB 1.354 33.920 32.500 0.110 0.000 0.954 86 K HN 0.289 nan 8.250 nan 0.000 0.474 87 V N 2.198 122.254 119.914 0.238 0.000 2.785 87 V HA 0.200 4.319 4.120 -0.000 0.000 0.300 87 V C 1.078 177.346 176.094 0.289 0.000 1.062 87 V CA 0.141 62.617 62.300 0.293 0.000 1.029 87 V CB 1.524 33.480 31.823 0.223 0.000 1.024 87 V HN 1.080 nan 8.190 nan 0.000 0.477 88 G N 3.469 112.407 108.800 0.231 0.000 2.560 88 G HA2 0.290 4.250 3.960 -0.000 0.000 0.212 88 G HA3 0.290 4.250 3.960 -0.000 0.000 0.212 88 G C 0.168 175.112 174.900 0.073 0.000 2.038 88 G CA -0.448 44.677 45.100 0.042 0.000 0.728 88 G HN 0.528 nan 8.290 nan 0.000 0.784 89 R N -0.924 119.606 120.500 0.051 0.000 2.643 89 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 89 R C -1.383 175.015 176.300 0.162 0.000 0.995 89 R CA -0.460 55.699 56.100 0.097 0.000 1.032 89 R CB 2.370 32.693 30.300 0.039 0.000 1.126 89 R HN 0.173 nan 8.270 nan 0.000 0.505 90 V N 2.765 122.825 119.914 0.243 0.000 2.709 90 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 90 V C -1.201 175.072 176.094 0.299 0.000 1.062 90 V CA -0.858 61.596 62.300 0.256 0.000 0.901 90 V CB 1.940 33.961 31.823 0.329 0.000 1.003 90 V HN 0.475 nan 8.190 nan 0.000 0.425 91 L N 5.144 126.488 121.223 0.201 0.000 2.354 91 L HA 0.825 5.165 4.340 -0.000 0.000 0.269 91 L C -1.196 175.808 176.870 0.223 0.000 1.005 91 L CA -0.357 54.614 54.840 0.218 0.000 0.819 91 L CB 1.775 43.938 42.059 0.173 0.000 1.311 91 L HN 0.690 nan 8.230 nan 0.000 0.423 92 L N 5.253 126.639 121.223 0.272 0.000 2.438 92 L HA 0.670 5.010 4.340 -0.000 0.000 0.270 92 L C -1.762 175.291 176.870 0.306 0.000 0.972 92 L CA -0.297 54.671 54.840 0.214 0.000 0.831 92 L CB 1.346 43.541 42.059 0.227 0.000 1.273 92 L HN 0.865 nan 8.230 nan 0.000 0.405 93 W N 4.394 125.746 121.300 0.087 0.000 3.029 93 W HA 0.656 5.316 4.660 -0.000 0.000 0.339 93 W C -2.425 174.183 176.519 0.148 0.000 1.198 93 W CA -1.167 56.234 57.345 0.092 0.000 1.148 93 W CB 1.127 30.616 29.460 0.047 0.000 1.451 93 W HN 0.310 nan 8.180 nan 0.000 0.564 94 L N 1.796 123.247 121.223 0.380 0.000 2.346 94 L HA 0.796 5.136 4.340 -0.000 0.000 0.274 94 L C 0.443 177.513 176.870 0.333 0.000 1.007 94 L CA -0.904 54.065 54.840 0.215 0.000 0.818 94 L CB 2.011 44.169 42.059 0.166 0.000 1.284 94 L HN 0.686 nan 8.230 nan 0.000 0.424 95 G N 3.438 112.361 108.800 0.204 0.000 2.660 95 G HA2 0.662 4.622 3.960 -0.000 0.000 0.305 95 G HA3 0.662 4.622 3.960 -0.000 0.000 0.305 95 G C -0.778 174.202 174.900 0.133 0.000 1.329 95 G CA -0.343 44.907 45.100 0.250 0.000 1.000 95 G HN 0.344 nan 8.290 nan 0.000 0.514 96 L N 2.030 123.328 121.223 0.126 0.000 2.322 96 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 96 L C -0.094 176.819 176.870 0.071 0.000 1.012 96 L CA -1.381 53.507 54.840 0.080 0.000 0.815 96 L CB 1.565 43.669 42.059 0.075 0.000 1.295 96 L HN 0.091 nan 8.230 nan 0.000 0.438 97 L N 1.800 123.053 121.223 0.049 0.000 2.439 97 L HA 0.151 4.491 4.340 -0.000 0.000 0.269 97 L C -1.262 175.633 176.870 0.041 0.000 1.179 97 L CA -1.159 53.706 54.840 0.042 0.000 0.828 97 L CB 0.322 42.399 42.059 0.029 0.000 1.106 97 L HN 0.365 nan 8.230 nan 0.000 0.467 98 P HA -0.155 nan 4.420 nan 0.000 0.216 98 P C 1.686 179.003 177.300 0.028 0.000 1.150 98 P CA 1.493 64.613 63.100 0.035 0.000 0.843 98 P CB 0.279 31.998 31.700 0.030 0.000 0.787 99 S N -0.994 114.720 115.700 0.024 0.000 2.368 99 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 99 S C 1.076 175.686 174.600 0.017 0.000 1.030 99 S CA 0.484 58.695 58.200 0.018 0.000 0.999 99 S CB -1.785 61.423 63.200 0.015 0.000 0.844 99 S HN -0.076 nan 8.310 nan 0.000 0.459 100 V N 3.329 123.255 119.914 0.020 0.000 2.725 100 V HA 0.194 4.314 4.120 -0.000 0.000 0.283 100 V C 0.899 177.003 176.094 0.018 0.000 0.977 100 V CA 0.350 62.661 62.300 0.018 0.000 1.184 100 V CB -1.961 29.877 31.823 0.024 0.000 0.863 100 V HN 0.696 nan 8.190 nan 0.000 0.459 101 A N 4.764 127.591 122.820 0.011 0.000 2.256 101 A HA 0.963 5.283 4.320 -0.000 0.000 0.318 101 A C 0.788 178.377 177.584 0.008 0.000 1.103 101 A CA 0.274 52.318 52.037 0.011 0.000 0.860 101 A CB 1.037 20.042 19.000 0.007 0.000 1.182 101 A HN 2.131 nan 8.150 nan 0.000 0.501 102 G N -0.426 108.382 108.800 0.013 0.000 2.582 102 G HA2 0.060 4.020 3.960 -0.000 0.000 0.222 102 G HA3 0.060 4.020 3.960 -0.000 0.000 0.222 102 G C -0.307 174.612 174.900 0.032 0.000 1.311 102 G CA 0.001 45.109 45.100 0.013 0.000 0.915 102 G HN 1.069 nan 8.290 nan 0.000 0.528 103 R N -0.394 120.134 120.500 0.048 0.000 2.534 103 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 103 R C -0.528 175.843 176.300 0.117 0.000 0.961 103 R CA -0.947 55.205 56.100 0.086 0.000 0.871 103 R CB 0.762 31.128 30.300 0.110 0.000 1.170 103 R HN 0.497 nan 8.270 nan 0.000 0.446 104 I N 3.505 124.148 120.570 0.122 0.000 2.474 104 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 104 I C -0.327 175.910 176.117 0.200 0.000 1.005 104 I CA -0.776 60.616 61.300 0.153 0.000 1.113 104 I CB 1.669 39.736 38.000 0.112 0.000 1.289 104 I HN 0.593 nan 8.210 nan 0.000 0.436 105 K N 3.646 124.212 120.400 0.277 0.000 2.469 105 K HA 0.928 5.248 4.320 -0.000 0.000 0.254 105 K C -1.166 175.731 176.600 0.494 0.000 0.939 105 K CA -0.751 55.720 56.287 0.306 0.000 0.812 105 K CB 3.283 35.849 32.500 0.111 0.000 1.301 105 K HN 0.785 nan 8.250 nan 0.000 0.433 106 A N 0.728 123.850 122.820 0.503 0.000 2.609 106 A HA 0.857 5.176 4.320 -0.000 0.000 0.291 106 A C -1.317 176.411 177.584 0.239 0.000 1.096 106 A CA -0.701 51.569 52.037 0.387 0.000 0.684 106 A CB 0.958 20.099 19.000 0.235 0.000 1.282 106 A HN 1.055 nan 8.150 nan 0.000 0.412 107 C N -1.353 118.001 119.300 0.091 0.000 3.216 107 C HA 0.778 5.238 4.460 -0.000 0.000 0.346 107 C C -1.496 173.550 174.990 0.092 0.000 1.384 107 C CA -0.658 58.429 59.018 0.115 0.000 1.208 107 C CB 0.605 28.308 27.740 -0.060 0.000 1.483 107 C HN 1.139 nan 8.230 nan 0.000 0.453 108 V N 1.718 121.699 119.914 0.112 0.000 2.448 108 V HA 0.909 5.029 4.120 -0.000 0.000 0.295 108 V C 0.493 176.623 176.094 0.061 0.000 1.025 108 V CA 0.818 63.092 62.300 -0.043 0.000 0.859 108 V CB 1.006 32.643 31.823 -0.310 0.000 0.988 108 V HN 1.723 nan 8.190 nan 0.000 0.431 109 A N 3.927 126.833 122.820 0.143 0.000 2.581 109 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 109 A C -0.733 176.970 177.584 0.198 0.000 1.119 109 A CA -0.822 51.323 52.037 0.181 0.000 0.670 109 A CB 1.156 20.217 19.000 0.102 0.000 1.280 109 A HN 0.691 nan 8.150 nan 0.000 0.425 110 E N 0.823 121.116 120.200 0.155 0.000 2.392 110 E HA 0.208 4.558 4.350 -0.000 0.000 0.259 110 E C -0.683 176.021 176.600 0.173 0.000 1.108 110 E CA -0.396 56.078 56.400 0.124 0.000 0.916 110 E CB 0.420 30.173 29.700 0.088 0.000 0.989 110 E HN 0.431 nan 8.360 nan 0.000 0.432 111 K N 1.873 122.357 120.400 0.140 0.000 2.504 111 K HA -0.121 4.199 4.320 -0.000 0.000 0.278 111 K C -0.153 176.535 176.600 0.147 0.000 1.025 111 K CA 0.652 57.046 56.287 0.178 0.000 1.093 111 K CB 0.195 32.750 32.500 0.092 0.000 0.873 111 K HN 0.254 nan 8.250 nan 0.000 0.483 112 Q N 1.571 121.483 119.800 0.188 0.000 2.274 112 Q HA 0.380 4.720 4.340 -0.000 0.000 0.260 112 Q C 0.397 176.425 176.000 0.048 0.000 0.974 112 Q CA -0.031 55.790 55.803 0.030 0.000 0.876 112 Q CB 1.824 30.448 28.738 -0.191 0.000 1.297 112 Q HN 0.658 nan 8.270 nan 0.000 0.446 113 A N 2.756 125.587 122.820 0.019 0.000 1.902 113 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 113 A C 0.418 178.019 177.584 0.028 0.000 1.181 113 A CA 1.266 53.318 52.037 0.026 0.000 0.623 113 A CB 0.037 19.046 19.000 0.014 0.000 0.818 113 A HN 0.575 nan 8.150 nan 0.000 0.443 114 Q N -1.946 117.856 119.800 0.004 0.000 2.327 114 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 114 Q C 0.564 176.546 176.000 -0.030 0.000 1.022 114 Q CA 0.295 56.103 55.803 0.008 0.000 0.773 114 Q CB 1.545 30.286 28.738 0.005 0.000 1.251 114 Q HN 0.291 nan 8.270 nan 0.000 0.457 115 A N 3.828 126.668 122.820 0.035 0.000 1.869 115 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 115 A C 1.539 179.119 177.584 -0.007 0.000 1.203 115 A CA 1.889 53.944 52.037 0.030 0.000 0.638 115 A CB -0.517 18.635 19.000 0.253 0.000 0.831 115 A HN 0.873 nan 8.150 nan 0.000 0.450 116 E N -0.517 119.746 120.200 0.106 0.000 2.136 116 E HA -0.320 4.030 4.350 -0.000 0.000 0.208 116 E C 2.266 178.939 176.600 0.122 0.000 1.035 116 E CA 1.618 58.099 56.400 0.136 0.000 0.838 116 E CB -0.625 29.118 29.700 0.072 0.000 0.748 116 E HN 0.636 nan 8.360 nan 0.000 0.459 117 A N 1.152 123.978 122.820 0.010 0.000 2.076 117 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 117 A C 2.403 179.939 177.584 -0.079 0.000 1.160 117 A CA 1.817 53.841 52.037 -0.022 0.000 0.653 117 A CB -0.480 18.493 19.000 -0.045 0.000 0.801 117 A HN 0.306 nan 8.150 nan 0.000 0.455 118 A N -0.402 122.267 122.820 -0.252 0.000 1.892 118 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 118 A C 1.821 179.247 177.584 -0.264 0.000 1.188 118 A CA 1.722 53.496 52.037 -0.439 0.000 0.631 118 A CB -0.943 17.439 19.000 -1.031 0.000 0.822 118 A HN 0.535 nan 8.150 nan 0.000 0.447 119 F N 0.115 120.006 119.950 -0.099 0.000 2.373 119 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 119 F C 2.548 178.323 175.800 -0.042 0.000 1.080 119 F CA 1.545 59.519 58.000 -0.044 0.000 1.417 119 F CB -0.271 38.689 39.000 -0.067 0.000 1.070 119 F HN 0.350 nan 8.300 nan 0.000 0.546 120 Q N -0.485 119.370 119.800 0.091 0.000 2.398 120 Q HA 0.008 4.348 4.340 -0.000 0.000 0.204 120 Q C 1.857 177.867 176.000 0.016 0.000 0.932 120 Q CA 1.150 56.980 55.803 0.045 0.000 0.916 120 Q CB 0.359 29.111 28.738 0.022 0.000 1.024 120 Q HN 0.505 nan 8.270 nan 0.000 0.504 121 V N -4.677 115.235 119.914 -0.003 0.000 3.548 121 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 121 V C 0.731 176.829 176.094 0.006 0.000 1.446 121 V CA -0.143 62.154 62.300 -0.005 0.000 1.023 121 V CB 0.057 31.870 31.823 -0.017 0.000 0.820 121 V HN 0.043 nan 8.190 nan 0.000 0.438 122 A N 1.139 123.963 122.820 0.005 0.000 2.511 122 A HA 0.472 4.792 4.320 -0.000 0.000 0.242 122 A C 0.903 178.536 177.584 0.081 0.000 1.069 122 A CA 0.027 52.104 52.037 0.067 0.000 0.763 122 A CB -0.005 19.020 19.000 0.041 0.000 1.001 122 A HN 0.538 nan 8.150 nan 0.000 0.498 123 L N 0.961 122.259 121.223 0.125 0.000 2.610 123 L HA 0.246 4.586 4.340 -0.000 0.000 0.232 123 L C 0.947 177.764 176.870 -0.090 0.000 1.149 123 L CA 0.865 55.720 54.840 0.025 0.000 0.872 123 L CB -0.886 41.180 42.059 0.011 0.000 0.992 123 L HN 0.856 nan 8.230 nan 0.000 0.447 124 A N -0.666 122.092 122.820 -0.102 0.000 2.590 124 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 124 A C -1.356 176.171 177.584 -0.094 0.000 1.050 124 A CA -0.435 51.441 52.037 -0.268 0.000 0.697 124 A CB 1.424 19.975 19.000 -0.747 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.758 120.659 119.914 -0.023 0.000 2.686 125 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 125 V C 0.400 176.558 176.094 0.107 0.000 1.065 125 V CA -0.203 62.161 62.300 0.107 0.000 0.894 125 V CB 1.816 33.755 31.823 0.192 0.000 1.004 125 V HN 1.812 nan 8.190 nan 0.000 0.424 126 A N 2.756 125.672 122.820 0.161 0.000 2.309 126 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 126 A C -0.421 177.265 177.584 0.170 0.000 1.206 126 A CA -0.041 52.089 52.037 0.154 0.000 0.850 126 A CB 0.256 19.366 19.000 0.183 0.000 1.118 126 A HN 0.789 nan 8.150 nan 0.000 0.523 127 D N 2.161 122.637 120.400 0.127 0.000 2.620 127 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 127 D C 1.201 177.558 176.300 0.094 0.000 1.207 127 D CA 0.223 54.290 54.000 0.112 0.000 0.884 127 D CB 1.681 42.528 40.800 0.079 0.000 1.262 127 D HN 0.420 nan 8.370 nan 0.000 0.552 128 S N 1.863 117.624 115.700 0.102 0.000 2.465 128 S HA -0.194 4.276 4.470 -0.000 0.000 0.241 128 S C 1.613 176.251 174.600 0.063 0.000 1.000 128 S CA 1.424 59.676 58.200 0.087 0.000 0.964 128 S CB -0.265 62.988 63.200 0.089 0.000 0.763 128 S HN 0.384 nan 8.310 nan 0.000 0.512 129 S N 0.441 116.174 115.700 0.055 0.000 2.528 129 S HA 0.220 4.690 4.470 -0.000 0.000 0.219 129 S C 0.714 175.332 174.600 0.030 0.000 0.985 129 S CA -0.424 57.799 58.200 0.039 0.000 0.914 129 S CB -0.129 63.091 63.200 0.033 0.000 0.776 129 S HN 0.294 nan 8.310 nan 0.000 0.526 130 K N 1.434 121.853 120.400 0.033 0.000 2.127 130 K HA 0.342 4.662 4.320 -0.000 0.000 0.240 130 K C 1.010 177.621 176.600 0.019 0.000 1.024 130 K CA -0.587 55.714 56.287 0.023 0.000 0.918 130 K CB 0.337 32.851 32.500 0.023 0.000 1.108 130 K HN 0.021 nan 8.250 nan 0.000 0.485 131 E N 0.395 120.600 120.200 0.008 0.000 2.077 131 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 131 E C 0.188 176.788 176.600 -0.001 0.000 0.989 131 E CA 1.006 57.407 56.400 0.001 0.000 0.800 131 E CB 0.157 29.852 29.700 -0.007 0.000 0.746 131 E HN 0.205 nan 8.360 nan 0.000 0.452 132 V N 2.034 121.948 119.914 -0.001 0.000 2.334 132 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 132 V C 0.175 176.284 176.094 0.024 0.000 1.016 132 V CA -0.427 61.871 62.300 -0.004 0.000 0.832 132 V CB 1.731 33.542 31.823 -0.020 0.000 0.999 132 V HN -0.183 nan 8.190 nan 0.000 0.439 133 V N 4.932 124.875 119.914 0.048 0.000 2.096 133 V HA 0.701 4.821 4.120 -0.000 0.000 0.259 133 V C 0.611 176.790 176.094 0.142 0.000 1.420 133 V CA 0.330 62.688 62.300 0.097 0.000 1.336 133 V CB -0.295 31.602 31.823 0.123 0.000 1.394 133 V HN 0.988 nan 8.190 nan 0.000 0.494 134 A N 2.529 125.415 122.820 0.108 0.000 2.609 134 A HA 0.965 5.285 4.320 -0.000 0.000 0.291 134 A C -0.796 176.830 177.584 0.070 0.000 1.096 134 A CA -0.204 51.918 52.037 0.141 0.000 0.684 134 A CB 1.818 20.885 19.000 0.111 0.000 1.282 134 A HN 0.998 nan 8.150 nan 0.000 0.412 135 A N 0.632 123.496 122.820 0.073 0.000 2.332 135 A HA 0.677 4.997 4.320 -0.000 0.000 0.300 135 A C -0.748 176.752 177.584 -0.140 0.000 1.153 135 A CA -0.336 51.648 52.037 -0.088 0.000 0.764 135 A CB 0.790 19.753 19.000 -0.061 0.000 1.174 135 A HN 1.575 nan 8.150 nan 0.000 0.467 136 M N 3.449 122.908 119.600 -0.235 0.000 2.047 136 M HA 0.519 4.999 4.480 -0.000 0.000 0.342 136 M C -1.982 174.167 176.300 -0.253 0.000 1.058 136 M CA -0.500 54.720 55.300 -0.133 0.000 0.991 136 M CB -0.141 32.418 32.600 -0.068 0.000 1.474 136 M HN 0.491 nan 8.290 nan 0.000 0.419 137 Y N 4.165 124.486 120.300 0.035 0.000 2.600 137 Y HA 0.245 4.795 4.550 -0.000 0.000 0.351 137 Y C 1.562 177.438 175.900 -0.039 0.000 1.042 137 Y CA -0.037 58.044 58.100 -0.030 0.000 1.333 137 Y CB 0.087 38.538 38.460 -0.015 0.000 1.172 137 Y HN 0.717 nan 8.280 nan 0.000 0.517 138 T N 0.716 115.273 114.554 0.005 0.000 2.777 138 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 138 T C 0.812 175.508 174.700 -0.007 0.000 1.040 138 T CA 1.770 63.867 62.100 -0.004 0.000 1.141 138 T CB 0.022 68.869 68.868 -0.036 0.000 0.868 138 T HN 0.644 nan 8.240 nan 0.000 0.444 139 D N -0.732 119.646 120.400 -0.037 0.000 2.490 139 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 139 D C 1.930 178.156 176.300 -0.124 0.000 1.196 139 D CA 0.275 54.245 54.000 -0.050 0.000 0.812 139 D CB 0.175 40.950 40.800 -0.043 0.000 1.191 139 D HN 0.273 nan 8.370 nan 0.000 0.531 140 A N 0.779 123.445 122.820 -0.257 0.000 1.958 140 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 140 A C 1.367 178.520 177.584 -0.718 0.000 1.178 140 A CA 1.438 53.113 52.037 -0.604 0.000 0.642 140 A CB -0.702 17.710 19.000 -0.980 0.000 0.816 140 A HN 0.251 nan 8.150 nan 0.000 0.453 141 F N -1.800 118.178 119.950 0.046 0.000 2.729 141 F HA 0.300 4.826 4.527 -0.000 0.000 0.315 141 F C 0.724 176.552 175.800 0.046 0.000 1.102 141 F CA -0.691 57.326 58.000 0.027 0.000 1.204 141 F CB 0.281 39.281 39.000 0.001 0.000 1.052 141 F HN -0.010 nan 8.300 nan 0.000 0.551 142 R N 1.291 121.874 120.500 0.139 0.000 2.484 142 R HA 0.354 4.694 4.340 -0.000 0.000 0.293 142 R C 1.223 177.589 176.300 0.110 0.000 1.023 142 R CA 1.454 57.621 56.100 0.112 0.000 1.037 142 R CB 0.189 30.518 30.300 0.049 0.000 0.951 142 R HN 0.523 nan 8.270 nan 0.000 0.418 143 G N 2.358 111.235 108.800 0.128 0.000 2.345 143 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 143 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 143 G C 0.294 175.258 174.900 0.106 0.000 1.058 143 G CA 0.034 45.199 45.100 0.108 0.000 0.632 143 G HN 0.949 nan 8.290 nan 0.000 0.508 144 A N 0.134 123.030 122.820 0.126 0.000 2.275 144 A HA 0.715 5.035 4.320 -0.000 0.000 0.276 144 A C 0.981 178.620 177.584 0.091 0.000 1.232 144 A CA 1.886 53.987 52.037 0.107 0.000 0.814 144 A CB -0.073 19.009 19.000 0.137 0.000 1.145 144 A HN 2.071 nan 8.150 nan 0.000 0.508 145 T N -2.783 111.804 114.554 0.056 0.000 2.883 145 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 145 T C -0.121 174.585 174.700 0.010 0.000 1.117 145 T CA -0.833 61.288 62.100 0.036 0.000 1.006 145 T CB 0.356 69.228 68.868 0.008 0.000 1.191 145 T HN 0.530 nan 8.240 nan 0.000 0.508 146 L N 1.197 122.413 121.223 -0.012 0.000 2.483 146 L HA 0.394 4.734 4.340 -0.000 0.000 0.277 146 L C 2.027 178.866 176.870 -0.051 0.000 1.248 146 L CA 1.044 55.865 54.840 -0.033 0.000 0.825 146 L CB -0.543 41.459 42.059 -0.095 0.000 1.096 146 L HN 1.258 nan 8.230 nan 0.000 0.512 147 G N 0.104 108.867 108.800 -0.062 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 0.713 175.580 174.900 -0.056 0.000 1.222 147 G CA 0.471 45.530 45.100 -0.068 0.000 0.729 147 G HN 0.698 nan 8.290 nan 0.000 0.516 148 D N 1.042 121.417 120.400 -0.043 0.000 2.178 148 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 148 D C 2.587 178.843 176.300 -0.073 0.000 0.980 148 D CA 1.118 55.095 54.000 -0.039 0.000 0.842 148 D CB -0.287 40.505 40.800 -0.013 0.000 0.948 148 D HN 0.507 nan 8.370 nan 0.000 0.472 149 L N 0.066 121.234 121.223 -0.092 0.000 2.349 149 L HA -0.121 4.219 4.340 -0.000 0.000 0.220 149 L C 2.031 178.840 176.870 -0.101 0.000 1.130 149 L CA 0.498 55.254 54.840 -0.140 0.000 0.791 149 L CB -0.365 41.647 42.059 -0.078 0.000 0.918 149 L HN 0.137 nan 8.230 nan 0.000 0.444 150 L N -0.344 120.834 121.223 -0.075 0.000 2.217 150 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 150 L C 1.815 178.646 176.870 -0.066 0.000 1.107 150 L CA 0.666 55.465 54.840 -0.068 0.000 0.783 150 L CB -0.364 41.653 42.059 -0.069 0.000 0.919 150 L HN 0.348 nan 8.230 nan 0.000 0.442 151 N N -0.265 118.398 118.700 -0.062 0.000 2.398 151 N HA 0.144 4.884 4.740 -0.000 0.000 0.188 151 N C 0.430 175.912 175.510 -0.047 0.000 1.122 151 N CA 0.402 53.425 53.050 -0.044 0.000 0.866 151 N CB 0.385 38.856 38.487 -0.026 0.000 0.970 151 N HN 0.269 nan 8.380 nan 0.000 0.462 152 L N 0.276 121.447 121.223 -0.088 0.000 2.416 152 L HA 0.363 4.703 4.340 -0.000 0.000 0.263 152 L C 0.422 177.220 176.870 -0.120 0.000 1.065 152 L CA -0.622 54.155 54.840 -0.104 0.000 0.798 152 L CB 0.880 42.802 42.059 -0.229 0.000 1.267 152 L HN -0.102 nan 8.230 nan 0.000 0.467 153 Q N 0.632 120.348 119.800 -0.139 0.000 2.501 153 Q HA 0.546 4.886 4.340 -0.000 0.000 0.288 153 Q C -1.368 174.418 176.000 -0.358 0.000 1.051 153 Q CA -0.698 54.925 55.803 -0.299 0.000 0.788 153 Q CB 3.303 31.734 28.738 -0.512 0.000 1.469 153 Q HN 0.466 nan 8.270 nan 0.000 0.416 154 I N 2.164 122.483 120.570 -0.419 0.000 2.359 154 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 154 I C -1.127 174.776 176.117 -0.356 0.000 1.018 154 I CA -0.558 60.579 61.300 -0.272 0.000 1.173 154 I CB 0.522 38.431 38.000 -0.151 0.000 1.326 154 I HN 0.440 nan 8.210 nan 0.000 0.462 155 Y N 6.414 126.688 120.300 -0.044 0.000 2.316 155 Y HA 0.415 4.965 4.550 -0.000 0.000 0.331 155 Y C -0.125 175.873 175.900 0.165 0.000 1.083 155 Y CA -0.568 57.547 58.100 0.026 0.000 1.206 155 Y CB 1.083 39.491 38.460 -0.087 0.000 1.195 155 Y HN 0.385 nan 8.280 nan 0.000 0.497 156 L N 5.872 127.308 121.223 0.356 0.000 2.372 156 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 156 L C -1.620 175.478 176.870 0.379 0.000 0.989 156 L CA -1.077 53.972 54.840 0.348 0.000 0.841 156 L CB 0.605 42.759 42.059 0.160 0.000 1.225 156 L HN 0.596 nan 8.230 nan 0.000 0.414 157 Y N 4.632 125.091 120.300 0.265 0.000 2.457 157 Y HA 0.848 5.398 4.550 -0.000 0.000 0.333 157 Y C -0.669 175.243 175.900 0.020 0.000 1.119 157 Y CA -0.345 57.795 58.100 0.067 0.000 1.143 157 Y CB 1.820 40.162 38.460 -0.197 0.000 1.230 157 Y HN 0.799 nan 8.280 nan 0.000 0.469 158 A N 2.375 124.653 122.820 -0.904 0.000 2.427 158 A HA 0.417 4.737 4.320 -0.000 0.000 0.298 158 A C 0.145 177.169 177.584 -0.934 0.000 1.036 158 A CA -0.160 51.507 52.037 -0.617 0.000 0.701 158 A CB 0.890 19.728 19.000 -0.270 0.000 1.250 158 A HN 1.012 nan 8.150 nan 0.000 0.412 159 S N 1.071 116.514 115.700 -0.428 0.000 2.489 159 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 159 S C 0.391 174.905 174.600 -0.143 0.000 0.995 159 S CA 0.975 59.057 58.200 -0.196 0.000 0.934 159 S CB -0.177 63.061 63.200 0.062 0.000 0.771 159 S HN 0.739 nan 8.310 nan 0.000 0.522 160 E N 0.019 120.135 120.200 -0.140 0.000 2.433 160 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 160 E C -1.115 175.428 176.600 -0.094 0.000 0.950 160 E CA -1.161 55.187 56.400 -0.088 0.000 0.796 160 E CB 1.787 31.459 29.700 -0.046 0.000 1.330 160 E HN 0.229 nan 8.360 nan 0.000 0.455 161 A N 0.908 123.690 122.820 -0.064 0.000 2.511 161 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 161 A C -0.326 177.231 177.584 -0.044 0.000 1.069 161 A CA 0.005 52.010 52.037 -0.054 0.000 0.763 161 A CB 0.066 19.044 19.000 -0.036 0.000 1.001 161 A HN 0.239 nan 8.150 nan 0.000 0.498 162 V N 5.846 125.734 119.914 -0.043 0.000 2.525 162 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 162 V C -2.285 173.796 176.094 -0.021 0.000 1.034 162 V CA -1.360 60.923 62.300 -0.029 0.000 0.863 162 V CB 1.793 33.596 31.823 -0.032 0.000 0.999 162 V HN 0.824 nan 8.190 nan 0.000 0.423 163 P HA 0.120 nan 4.420 nan 0.000 0.270 163 P C -0.258 177.035 177.300 -0.010 0.000 1.221 163 P CA 0.216 63.310 63.100 -0.010 0.000 0.788 163 P CB 0.494 32.190 31.700 -0.006 0.000 0.904 164 A N 1.866 124.680 122.820 -0.010 0.000 2.332 164 A HA 0.320 4.640 4.320 -0.000 0.000 0.258 164 A C 0.631 178.209 177.584 -0.010 0.000 1.087 164 A CA -0.107 51.924 52.037 -0.011 0.000 0.802 164 A CB -0.132 18.861 19.000 -0.010 0.000 1.042 164 A HN 0.612 nan 8.150 nan 0.000 0.489 165 K N -1.404 118.988 120.400 -0.014 0.000 3.529 165 K HA -0.250 4.070 4.320 -0.000 0.000 0.313 165 K C 1.017 177.611 176.600 -0.011 0.000 1.316 165 K CA 1.526 57.804 56.287 -0.015 0.000 0.988 165 K CB -2.377 30.117 32.500 -0.010 0.000 1.252 165 K HN 1.251 nan 8.250 nan 0.000 0.438 166 A N 0.488 123.304 122.820 -0.007 0.000 2.206 166 A HA 0.252 4.572 4.320 -0.000 0.000 0.211 166 A C 0.684 178.270 177.584 0.004 0.000 1.158 166 A CA 0.815 52.853 52.037 0.001 0.000 0.761 166 A CB 0.507 19.508 19.000 0.002 0.000 0.801 166 A HN 0.038 nan 8.150 nan 0.000 0.473 167 V N 0.433 120.342 119.914 -0.009 0.000 2.623 167 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 167 V C -0.934 175.126 176.094 -0.057 0.000 1.054 167 V CA -0.614 61.679 62.300 -0.012 0.000 0.882 167 V CB 1.959 33.782 31.823 0.001 0.000 1.002 167 V HN 0.007 nan 8.190 nan 0.000 0.424 168 V N 5.520 125.378 119.914 -0.093 0.000 2.398 168 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 168 V C -0.119 175.763 176.094 -0.353 0.000 1.026 168 V CA -0.657 61.502 62.300 -0.235 0.000 0.868 168 V CB 1.899 33.545 31.823 -0.295 0.000 0.982 168 V HN 0.585 nan 8.190 nan 0.000 0.443 169 V N 5.309 125.003 119.914 -0.367 0.000 2.333 169 V HA 0.341 4.461 4.120 -0.000 0.000 0.274 169 V C 0.038 175.790 176.094 -0.571 0.000 1.028 169 V CA -0.619 61.468 62.300 -0.355 0.000 0.851 169 V CB 0.477 32.187 31.823 -0.187 0.000 1.000 169 V HN 0.781 nan 8.190 nan 0.000 0.456 170 H N 4.837 123.538 119.070 -0.615 0.000 2.548 170 H HA 0.489 5.045 4.556 -0.000 0.000 0.331 170 H C -0.677 174.292 175.328 -0.598 0.000 1.093 170 H CA -0.486 55.083 56.048 -0.798 0.000 1.367 170 H CB 2.220 30.953 29.762 -1.715 0.000 1.455 170 H HN 0.357 nan 8.280 nan 0.000 0.519 171 L N 3.015 123.945 121.223 -0.488 0.000 2.385 171 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 171 L C -0.543 175.995 176.870 -0.554 0.000 0.990 171 L CA -0.345 54.161 54.840 -0.557 0.000 0.821 171 L CB 1.771 43.297 42.059 -0.889 0.000 1.279 171 L HN 0.616 nan 8.230 nan 0.000 0.412 172 E N 4.199 124.235 120.200 -0.272 0.000 2.255 172 E HA 0.506 4.856 4.350 -0.000 0.000 0.256 172 E C -1.449 175.105 176.600 -0.078 0.000 0.887 172 E CA -0.618 55.702 56.400 -0.133 0.000 0.782 172 E CB 2.337 32.073 29.700 0.060 0.000 1.214 172 E HN 0.314 nan 8.360 nan 0.000 0.417 173 V N 2.813 122.695 119.914 -0.054 0.000 2.417 173 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 173 V C 0.071 176.230 176.094 0.109 0.000 1.024 173 V CA -0.747 61.603 62.300 0.084 0.000 0.861 173 V CB 1.509 33.453 31.823 0.202 0.000 0.985 173 V HN 0.659 nan 8.190 nan 0.000 0.436 174 E N 5.275 125.534 120.200 0.099 0.000 2.167 174 E HA 0.490 4.840 4.350 -0.000 0.000 0.284 174 E C -0.872 175.854 176.600 0.210 0.000 1.016 174 E CA -0.407 56.027 56.400 0.058 0.000 0.817 174 E CB 0.699 30.419 29.700 0.033 0.000 1.080 174 E HN 0.981 nan 8.360 nan 0.000 0.397 175 H N 0.308 119.574 119.070 0.326 0.000 2.977 175 H HA 0.401 4.956 4.556 -0.000 0.000 0.350 175 H C -0.990 174.424 175.328 0.144 0.000 1.238 175 H CA -1.015 55.233 56.048 0.333 0.000 1.124 175 H CB 0.297 30.155 29.762 0.161 0.000 1.866 175 H HN 0.150 nan 8.280 nan 0.000 0.550 176 V N 1.541 121.435 119.914 -0.033 0.000 2.673 176 V HA 0.016 4.136 4.120 -0.000 0.000 0.303 176 V C 1.066 177.148 176.094 -0.020 0.000 1.046 176 V CA 0.001 62.002 62.300 -0.498 0.000 1.126 176 V CB 0.077 31.623 31.823 -0.462 0.000 0.934 176 V HN 0.707 nan 8.190 nan 0.000 0.487 177 R N 6.851 127.281 120.500 -0.116 0.000 2.458 177 R HA 0.136 4.476 4.340 -0.000 0.000 0.303 177 R C -2.022 174.197 176.300 -0.134 0.000 1.013 177 R CA -1.161 54.917 56.100 -0.038 0.000 1.026 177 R CB 0.438 30.704 30.300 -0.057 0.000 0.948 177 R HN 0.570 nan 8.270 nan 0.000 0.417 178 P HA -0.020 nan 4.420 nan 0.000 0.267 178 P C -0.759 176.252 177.300 -0.481 0.000 1.200 178 P CA -0.060 62.905 63.100 -0.225 0.000 0.772 178 P CB 0.739 32.351 31.700 -0.146 0.000 0.855 179 T N 0.117 114.414 114.554 -0.429 0.000 2.909 179 T HA 0.591 4.941 4.350 -0.000 0.000 0.286 179 T C 0.131 174.533 174.700 -0.496 0.000 1.002 179 T CA -0.500 61.249 62.100 -0.586 0.000 1.074 179 T CB 0.150 68.863 68.868 -0.258 0.000 0.984 179 T HN 0.228 nan 8.240 nan 0.000 0.495 180 F N -0.600 119.341 119.950 -0.015 0.000 2.541 180 F HA 0.604 5.131 4.527 -0.000 0.000 0.331 180 F C 0.276 176.058 175.800 -0.031 0.000 1.057 180 F CA -2.160 55.825 58.000 -0.026 0.000 0.975 180 F CB 0.165 39.143 39.000 -0.038 0.000 1.246 180 F HN 0.361 nan 8.300 nan 0.000 0.484 181 D N 0.925 121.438 120.400 0.188 0.000 2.348 181 D HA 0.106 4.746 4.640 -0.000 0.000 0.253 181 D C 0.062 176.354 176.300 -0.014 0.000 1.161 181 D CA 0.281 54.335 54.000 0.090 0.000 0.876 181 D CB 0.761 41.587 40.800 0.044 0.000 1.160 181 D HN 0.489 nan 8.370 nan 0.000 0.459 182 D N 2.606 122.969 120.400 -0.061 0.000 2.369 182 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 182 D C -0.175 175.713 176.300 -0.686 0.000 1.077 182 D CA 0.202 53.967 54.000 -0.392 0.000 0.842 182 D CB 0.453 40.928 40.800 -0.542 0.000 0.947 182 D HN 0.287 nan 8.370 nan 0.000 0.509 183 F N -0.297 119.597 119.950 -0.094 0.000 2.563 183 F HA 0.393 4.920 4.527 -0.000 0.000 0.316 183 F C 0.293 176.041 175.800 -0.086 0.000 1.076 183 F CA -1.158 56.805 58.000 -0.062 0.000 0.921 183 F CB 1.224 40.233 39.000 0.015 0.000 1.209 183 F HN -0.327 nan 8.300 nan 0.000 0.462 184 F N 0.314 120.381 119.950 0.195 0.000 2.375 184 F HA 0.331 4.858 4.527 -0.000 0.000 0.313 184 F C 1.053 176.933 175.800 0.134 0.000 1.176 184 F CA -0.287 57.788 58.000 0.125 0.000 1.142 184 F CB 0.717 39.771 39.000 0.089 0.000 1.275 184 F HN 0.302 nan 8.300 nan 0.000 0.544 185 T N 3.650 118.409 114.554 0.342 0.000 2.916 185 T HA 0.081 4.431 4.350 -0.000 0.000 0.303 185 T C -2.032 172.790 174.700 0.202 0.000 1.025 185 T CA -0.757 61.468 62.100 0.210 0.000 1.142 185 T CB 0.330 69.296 68.868 0.164 0.000 0.947 185 T HN 0.276 nan 8.240 nan 0.000 0.544 186 P HA 0.132 nan 4.420 nan 0.000 0.231 186 P C 0.973 178.359 177.300 0.144 0.000 1.756 186 P CA -0.039 63.139 63.100 0.129 0.000 0.990 186 P CB -0.118 31.626 31.700 0.074 0.000 1.973 187 V N 0.821 120.847 119.914 0.187 0.000 2.407 187 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 187 V C 1.777 177.977 176.094 0.176 0.000 1.055 187 V CA 1.849 64.247 62.300 0.163 0.000 1.049 187 V CB -0.902 31.008 31.823 0.145 0.000 0.662 187 V HN 0.147 nan 8.190 nan 0.000 0.455 188 Y N 1.401 121.701 120.300 0.001 0.000 2.181 188 Y HA -0.010 4.540 4.550 -0.000 0.000 0.253 188 Y C 1.665 177.565 175.900 0.001 0.000 1.066 188 Y CA 1.649 59.746 58.100 -0.005 0.000 1.060 188 Y CB -0.272 38.184 38.460 -0.008 0.000 1.002 188 Y HN 0.306 nan 8.280 nan 0.000 0.475 189 R N 0.000 120.621 120.500 0.202 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.161 56.100 0.101 0.000 0.921 189 R CB 0.000 30.349 30.300 0.082 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535