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_A 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 0.000 177.575 177.584 -0.015 0.000 1.274 36 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 36 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 37 A N -0.791 122.020 122.820 -0.014 0.000 2.275 37 A HA 0.579 4.899 4.320 -0.000 0.000 0.212 37 A C 1.230 178.804 177.584 -0.016 0.000 1.201 37 A CA 1.675 53.704 52.037 -0.014 0.000 0.843 37 A CB -0.544 18.449 19.000 -0.012 0.000 0.873 37 A HN 2.618 nan 8.150 nan 0.000 0.492 38 G N -1.444 107.345 108.800 -0.018 0.000 2.352 38 G HA2 0.390 4.350 3.960 -0.000 0.000 0.302 38 G HA3 0.390 4.350 3.960 -0.000 0.000 0.302 38 G C -1.873 173.013 174.900 -0.024 0.000 1.370 38 G CA -0.931 44.157 45.100 -0.021 0.000 0.918 38 G HN 0.036 nan 8.290 nan 0.000 0.610 39 Q N 0.147 119.929 119.800 -0.029 0.000 2.466 39 Q HA 0.573 4.913 4.340 -0.000 0.000 0.242 39 Q C 0.843 176.823 176.000 -0.034 0.000 1.046 39 Q CA 0.373 56.156 55.803 -0.033 0.000 0.841 39 Q CB 1.447 30.162 28.738 -0.039 0.000 1.193 39 Q HN 0.970 nan 8.270 nan 0.000 0.508 40 G N 1.982 110.764 108.800 -0.030 0.000 3.502 40 G HA2 0.177 4.137 3.960 -0.000 0.000 0.267 40 G HA3 0.177 4.137 3.960 -0.000 0.000 0.267 40 G C -0.011 174.872 174.900 -0.029 0.000 1.090 40 G CA -0.267 44.816 45.100 -0.029 0.000 0.795 40 G HN 0.247 nan 8.290 nan 0.000 0.535 41 K N 0.198 120.580 120.400 -0.031 0.000 2.422 41 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 41 K C -0.399 176.179 176.600 -0.036 0.000 0.933 41 K CA -0.712 55.558 56.287 -0.029 0.000 0.798 41 K CB 2.671 35.157 32.500 -0.023 0.000 1.238 41 K HN 0.076 nan 8.250 nan 0.000 0.428 42 A N 1.807 124.605 122.820 -0.035 0.000 2.271 42 A HA 0.464 4.784 4.320 -0.000 0.000 0.288 42 A C -0.395 177.170 177.584 -0.033 0.000 1.094 42 A CA -0.540 51.472 52.037 -0.042 0.000 0.828 42 A CB 0.246 19.221 19.000 -0.041 0.000 1.091 42 A HN 0.750 nan 8.150 nan 0.000 0.493 43 I N 0.180 120.729 120.570 -0.035 0.000 2.396 43 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 43 I C 0.266 176.372 176.117 -0.020 0.000 1.056 43 I CA -0.038 61.245 61.300 -0.028 0.000 1.365 43 I CB 0.239 38.221 38.000 -0.031 0.000 1.407 43 I HN 0.579 nan 8.210 nan 0.000 0.509 44 K N 6.305 126.696 120.400 -0.016 0.000 2.174 44 K HA 0.685 5.005 4.320 -0.000 0.000 0.275 44 K C -0.300 176.293 176.600 -0.011 0.000 1.015 44 K CA -0.572 55.710 56.287 -0.009 0.000 0.933 44 K CB 0.968 33.465 32.500 -0.004 0.000 1.025 44 K HN 0.847 nan 8.250 nan 0.000 0.463 45 A N 4.863 127.683 122.820 -0.001 0.000 2.477 45 A HA 0.206 4.526 4.320 -0.000 0.000 0.246 45 A C 0.505 178.091 177.584 0.002 0.000 1.078 45 A CA -0.528 51.508 52.037 -0.002 0.000 0.770 45 A CB -0.368 18.650 19.000 0.030 0.000 1.011 45 A HN 0.844 nan 8.150 nan 0.000 0.494 46 I N 0.211 120.751 120.570 -0.050 0.000 2.938 46 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 46 I C 0.773 176.949 176.117 0.099 0.000 1.182 46 I CA -0.471 60.810 61.300 -0.032 0.000 1.388 46 I CB 0.488 38.396 38.000 -0.153 0.000 1.390 46 I HN 0.730 nan 8.210 nan 0.000 0.600 47 A N 4.002 126.887 122.820 0.108 0.000 2.561 47 A HA 0.384 4.704 4.320 -0.000 0.000 0.251 47 A C 1.346 179.072 177.584 0.237 0.000 1.062 47 A CA 0.581 52.702 52.037 0.139 0.000 0.761 47 A CB -1.001 18.055 19.000 0.094 0.000 0.986 47 A HN 1.812 nan 8.150 nan 0.000 0.510 48 G N 1.178 110.082 108.800 0.174 0.000 2.234 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 48 G C 0.027 174.941 174.900 0.024 0.000 0.997 48 G CA 0.501 45.656 45.100 0.091 0.000 0.623 48 G HN 0.818 nan 8.290 nan 0.000 0.514 49 Y N 1.324 121.635 120.300 0.018 0.000 2.568 49 Y HA 0.727 5.276 4.550 -0.000 0.000 0.327 49 Y C 0.830 176.710 175.900 -0.034 0.000 1.163 49 Y CA -0.409 57.691 58.100 -0.001 0.000 1.219 49 Y CB 2.035 40.491 38.460 -0.005 0.000 1.308 49 Y HN 0.555 nan 8.280 nan 0.000 0.503 50 S N 0.046 115.778 115.700 0.053 0.000 2.685 50 S HA 0.789 5.259 4.470 -0.000 0.000 0.282 50 S C -1.402 173.100 174.600 -0.164 0.000 1.159 50 S CA -0.912 57.270 58.200 -0.030 0.000 0.833 50 S CB 1.505 64.698 63.200 -0.011 0.000 1.151 50 S HN 0.466 nan 8.310 nan 0.000 0.485 51 I N 1.738 122.257 120.570 -0.085 0.000 2.418 51 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 51 I C -0.498 175.635 176.117 0.027 0.000 1.008 51 I CA -0.449 60.813 61.300 -0.063 0.000 1.104 51 I CB 2.065 40.070 38.000 0.008 0.000 1.264 51 I HN 0.567 nan 8.210 nan 0.000 0.438 52 S N 6.271 122.032 115.700 0.101 0.000 2.480 52 S HA 0.501 4.970 4.470 -0.000 0.000 0.286 52 S C -0.449 174.340 174.600 0.315 0.000 1.180 52 S CA -0.798 57.588 58.200 0.309 0.000 1.075 52 S CB 1.047 64.583 63.200 0.560 0.000 0.996 52 S HN 0.435 nan 8.310 nan 0.000 0.487 53 K N 2.007 122.594 120.400 0.311 0.000 2.316 53 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 53 K C -1.106 175.719 176.600 0.375 0.000 0.934 53 K CA -0.810 55.605 56.287 0.214 0.000 0.802 53 K CB 2.014 34.615 32.500 0.169 0.000 1.171 53 K HN 0.763 nan 8.250 nan 0.000 0.426 54 W N 0.853 122.189 121.300 0.059 0.000 3.005 54 W HA 0.382 5.042 4.660 -0.000 0.000 0.343 54 W C -1.460 175.028 176.519 -0.052 0.000 1.243 54 W CA -0.785 56.569 57.345 0.016 0.000 1.186 54 W CB 0.560 30.022 29.460 0.004 0.000 1.453 54 W HN 0.643 nan 8.180 nan 0.000 0.575 55 E N 1.517 121.799 120.200 0.136 0.000 2.431 55 E HA 0.885 5.235 4.350 -0.000 0.000 0.268 55 E C -1.382 175.206 176.600 -0.020 0.000 0.953 55 E CA -1.587 54.722 56.400 -0.150 0.000 0.810 55 E CB 2.261 31.748 29.700 -0.354 0.000 1.369 55 E HN 0.975 nan 8.360 nan 0.000 0.440 56 A N 0.651 123.381 122.820 -0.151 0.000 2.488 56 A HA 0.490 4.810 4.320 -0.000 0.000 0.295 56 A C -1.001 176.510 177.584 -0.122 0.000 1.045 56 A CA -0.668 51.324 52.037 -0.075 0.000 0.703 56 A CB 2.030 21.009 19.000 -0.035 0.000 1.271 56 A HN 0.380 nan 8.150 nan 0.000 0.400 57 S N 0.878 116.529 115.700 -0.082 0.000 2.562 57 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 57 S C 0.890 175.456 174.600 -0.058 0.000 1.281 57 S CA 0.282 58.436 58.200 -0.077 0.000 1.045 57 S CB 0.487 63.656 63.200 -0.052 0.000 0.962 57 S HN 1.704 nan 8.310 nan 0.000 0.503 58 S N 3.457 119.126 115.700 -0.052 0.000 2.624 58 S HA 0.382 4.852 4.470 -0.000 0.000 0.263 58 S C -0.652 173.933 174.600 -0.026 0.000 1.287 58 S CA -0.601 57.578 58.200 -0.035 0.000 0.990 58 S CB 0.429 63.614 63.200 -0.025 0.000 0.950 58 S HN 0.701 nan 8.310 nan 0.000 0.561 59 D N 0.534 120.922 120.400 -0.020 0.000 2.269 59 D HA 0.543 5.183 4.640 -0.000 0.000 0.244 59 D C 0.239 176.531 176.300 -0.013 0.000 0.992 59 D CA -0.301 53.690 54.000 -0.016 0.000 0.894 59 D CB 1.720 42.511 40.800 -0.014 0.000 1.248 59 D HN 0.872 nan 8.370 nan 0.000 0.468 60 A N 1.259 124.071 122.820 -0.013 0.000 2.583 60 A HA 0.210 4.530 4.320 -0.000 0.000 0.231 60 A C 0.123 177.697 177.584 -0.016 0.000 1.065 60 A CA 0.402 52.431 52.037 -0.014 0.000 0.760 60 A CB 0.068 19.061 19.000 -0.013 0.000 1.001 60 A HN 0.622 nan 8.150 nan 0.000 0.509 61 I N 1.291 121.846 120.570 -0.025 0.000 2.571 61 I HA 0.449 4.618 4.170 -0.000 0.000 0.289 61 I C 0.233 176.318 176.117 -0.053 0.000 1.115 61 I CA -0.333 60.946 61.300 -0.035 0.000 1.045 61 I CB 2.083 40.059 38.000 -0.039 0.000 1.238 61 I HN 0.875 nan 8.210 nan 0.000 0.424 62 T N 4.134 118.658 114.554 -0.050 0.000 2.904 62 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 62 T C 0.594 175.238 174.700 -0.093 0.000 1.018 62 T CA -0.341 61.727 62.100 -0.055 0.000 1.075 62 T CB 1.411 70.260 68.868 -0.031 0.000 0.986 62 T HN 0.869 nan 8.240 nan 0.000 0.523 63 A N 2.853 125.620 122.820 -0.088 0.000 2.603 63 A HA 0.250 4.570 4.320 -0.000 0.000 0.235 63 A C 1.318 178.827 177.584 -0.124 0.000 1.035 63 A CA -0.006 51.960 52.037 -0.117 0.000 0.755 63 A CB -0.487 18.473 19.000 -0.067 0.000 0.954 63 A HN 0.996 nan 8.150 nan 0.000 0.511 64 K N -1.597 118.671 120.400 -0.220 0.000 3.495 64 K HA -0.253 4.066 4.320 -0.000 0.000 0.315 64 K C 0.546 177.122 176.600 -0.040 0.000 1.301 64 K CA 1.558 57.781 56.287 -0.107 0.000 0.985 64 K CB -2.783 29.747 32.500 0.050 0.000 1.244 64 K HN 1.598 nan 8.250 nan 0.000 0.433 65 A N 0.811 123.560 122.820 -0.119 0.000 2.272 65 A HA 0.568 4.888 4.320 -0.000 0.000 0.275 65 A C 0.207 177.823 177.584 0.052 0.000 1.096 65 A CA 0.338 52.372 52.037 -0.004 0.000 0.822 65 A CB 0.578 19.569 19.000 -0.015 0.000 1.088 65 A HN 0.150 nan 8.150 nan 0.000 0.495 66 T N 2.353 117.000 114.554 0.155 0.000 3.038 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.344 66 T C -0.624 174.211 174.700 0.226 0.000 1.054 66 T CA -0.595 61.665 62.100 0.267 0.000 1.092 66 T CB 0.126 69.225 68.868 0.385 0.000 1.031 66 T HN 0.647 nan 8.240 nan 0.000 0.482 67 N N 1.859 120.656 118.700 0.162 0.000 2.399 67 N HA 0.603 5.343 4.740 -0.000 0.000 0.250 67 N C -0.101 175.465 175.510 0.093 0.000 1.272 67 N CA -0.569 52.541 53.050 0.100 0.000 0.928 67 N CB 0.552 39.067 38.487 0.046 0.000 1.158 67 N HN 0.731 nan 8.380 nan 0.000 0.463 68 A N 1.153 123.967 122.820 -0.010 0.000 2.984 68 A HA 0.298 4.618 4.320 -0.000 0.000 0.320 68 A C 0.128 177.584 177.584 -0.213 0.000 1.142 68 A CA -0.729 51.183 52.037 -0.209 0.000 0.772 68 A CB -0.268 18.615 19.000 -0.195 0.000 1.195 68 A HN 0.620 nan 8.150 nan 0.000 0.459 69 M N 0.610 120.101 119.600 -0.181 0.000 2.202 69 M HA 0.614 5.094 4.480 -0.000 0.000 0.316 69 M C 0.155 176.354 176.300 -0.170 0.000 1.138 69 M CA -0.019 55.200 55.300 -0.134 0.000 1.151 69 M CB 0.531 33.077 32.600 -0.090 0.000 1.422 69 M HN 0.527 nan 8.290 nan 0.000 0.471 70 S N 0.641 116.273 115.700 -0.112 0.000 2.621 70 S HA 0.727 5.197 4.470 -0.000 0.000 0.302 70 S C -0.436 174.133 174.600 -0.052 0.000 1.093 70 S CA -0.980 57.158 58.200 -0.103 0.000 1.017 70 S CB 1.371 64.520 63.200 -0.085 0.000 1.077 70 S HN 0.550 nan 8.310 nan 0.000 0.517 71 I N 2.044 122.590 120.570 -0.040 0.000 2.496 71 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 71 I C 0.339 176.470 176.117 0.023 0.000 1.080 71 I CA 0.709 62.035 61.300 0.044 0.000 1.404 71 I CB 0.716 38.739 38.000 0.038 0.000 1.403 71 I HN 0.710 nan 8.210 nan 0.000 0.539 72 T N 7.109 121.691 114.554 0.046 0.000 2.864 72 T HA 0.477 4.827 4.350 -0.000 0.000 0.299 72 T C -0.221 174.274 174.700 -0.341 0.000 1.011 72 T CA -0.631 61.404 62.100 -0.109 0.000 0.975 72 T CB 0.611 69.418 68.868 -0.103 0.000 0.962 72 T HN 0.077 nan 8.240 nan 0.000 0.448 73 L N 4.644 125.637 121.223 -0.383 0.000 2.483 73 L HA 0.315 4.655 4.340 -0.000 0.000 0.276 73 L C -1.945 174.529 176.870 -0.660 0.000 1.213 73 L CA -1.350 53.097 54.840 -0.654 0.000 0.843 73 L CB -0.460 41.359 42.059 -0.401 0.000 1.107 73 L HN 0.377 nan 8.230 nan 0.000 0.487 74 P HA 0.051 nan 4.420 nan 0.000 0.275 74 P C 0.632 177.790 177.300 -0.237 0.000 1.228 74 P CA -0.241 62.587 63.100 -0.452 0.000 0.786 74 P CB 0.439 31.911 31.700 -0.380 0.000 0.927 75 H N 2.836 121.788 119.070 -0.197 0.000 2.292 75 H HA -0.238 4.317 4.556 -0.000 0.000 0.292 75 H C 0.972 176.230 175.328 -0.118 0.000 1.100 75 H CA 2.431 58.397 56.048 -0.137 0.000 1.238 75 H CB -0.055 29.650 29.762 -0.095 0.000 1.355 75 H HN 0.453 nan 8.280 nan 0.000 0.484 76 E N 0.359 120.616 120.200 0.094 0.000 2.273 76 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 76 E C 2.209 178.779 176.600 -0.050 0.000 1.002 76 E CA 0.865 57.297 56.400 0.053 0.000 0.828 76 E CB -0.214 29.512 29.700 0.042 0.000 0.747 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.145 121.001 121.223 -0.128 0.000 2.640 77 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 77 L C 1.282 178.029 176.870 -0.205 0.000 1.123 77 L CA 0.011 54.744 54.840 -0.178 0.000 0.900 77 L CB 0.312 42.238 42.059 -0.222 0.000 1.146 77 L HN -0.018 nan 8.230 nan 0.000 0.484 78 S N -0.436 115.122 115.700 -0.236 0.000 2.522 78 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 78 S C 1.177 175.657 174.600 -0.199 0.000 0.986 78 S CA 0.221 58.270 58.200 -0.252 0.000 0.929 78 S CB -0.127 62.856 63.200 -0.362 0.000 0.769 78 S HN 0.573 nan 8.310 nan 0.000 0.529 79 S N 1.351 116.953 115.700 -0.164 0.000 2.576 79 S HA 0.180 4.650 4.470 -0.000 0.000 0.272 79 S C 0.890 175.427 174.600 -0.104 0.000 1.352 79 S CA -0.406 57.724 58.200 -0.117 0.000 1.021 79 S CB 0.671 63.821 63.200 -0.084 0.000 0.887 79 S HN 0.082 nan 8.310 nan 0.000 0.542 80 E N 0.952 121.103 120.200 -0.082 0.000 2.106 80 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 80 E C 1.870 178.427 176.600 -0.072 0.000 0.984 80 E CA 1.240 57.597 56.400 -0.072 0.000 0.806 80 E CB -0.283 29.384 29.700 -0.056 0.000 0.750 80 E HN 0.755 nan 8.360 nan 0.000 0.458 81 K N 0.627 120.985 120.400 -0.069 0.000 2.063 81 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 81 K C 1.483 178.029 176.600 -0.091 0.000 1.048 81 K CA 1.599 57.844 56.287 -0.071 0.000 0.928 81 K CB -0.139 32.321 32.500 -0.066 0.000 0.713 81 K HN 0.065 nan 8.250 nan 0.000 0.442 82 N N 0.397 119.033 118.700 -0.107 0.000 2.251 82 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 82 N C 1.020 176.445 175.510 -0.142 0.000 1.019 82 N CA 0.838 53.805 53.050 -0.138 0.000 0.862 82 N CB -0.074 38.320 38.487 -0.154 0.000 0.992 82 N HN 0.200 nan 8.380 nan 0.000 0.429 83 K N 1.014 121.340 120.400 -0.124 0.000 2.589 83 K HA -0.086 4.234 4.320 -0.000 0.000 0.195 83 K C 0.399 176.949 176.600 -0.083 0.000 1.042 83 K CA 0.755 56.977 56.287 -0.109 0.000 0.940 83 K CB 0.002 32.444 32.500 -0.098 0.000 0.776 83 K HN 0.376 nan 8.250 nan 0.000 0.487 84 E N 0.066 120.216 120.200 -0.082 0.000 2.583 84 E HA 0.120 4.470 4.350 -0.000 0.000 0.213 84 E C -0.546 176.020 176.600 -0.057 0.000 0.989 84 E CA -0.217 56.148 56.400 -0.058 0.000 0.991 84 E CB 0.529 30.199 29.700 -0.051 0.000 1.040 84 E HN 0.141 nan 8.360 nan 0.000 0.481 85 L N 2.309 123.481 121.223 -0.085 0.000 2.410 85 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 85 L C 0.501 177.364 176.870 -0.012 0.000 1.152 85 L CA 0.038 54.829 54.840 -0.082 0.000 0.855 85 L CB 0.430 42.395 42.059 -0.156 0.000 1.129 85 L HN -0.137 nan 8.230 nan 0.000 0.463 86 K N 2.403 122.817 120.400 0.024 0.000 2.326 86 K HA 0.279 4.599 4.320 -0.000 0.000 0.275 86 K C -0.502 176.248 176.600 0.250 0.000 1.018 86 K CA -0.465 55.891 56.287 0.115 0.000 0.962 86 K CB 1.369 33.943 32.500 0.123 0.000 0.953 86 K HN 0.283 nan 8.250 nan 0.000 0.475 87 V N 2.015 122.079 119.914 0.249 0.000 2.743 87 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 87 V C 1.010 177.269 176.094 0.276 0.000 1.057 87 V CA 0.043 62.520 62.300 0.296 0.000 1.006 87 V CB 1.558 33.518 31.823 0.229 0.000 1.024 87 V HN 1.077 nan 8.190 nan 0.000 0.473 88 G N 3.453 112.380 108.800 0.212 0.000 2.694 88 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 88 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 88 G C 0.123 175.066 174.900 0.071 0.000 2.030 88 G CA -0.502 44.613 45.100 0.025 0.000 0.731 88 G HN 0.532 nan 8.290 nan 0.000 0.795 89 R N -0.959 119.567 120.500 0.043 0.000 2.573 89 R HA 0.659 4.999 4.340 -0.000 0.000 0.272 89 R C -1.313 175.084 176.300 0.161 0.000 1.009 89 R CA -0.422 55.736 56.100 0.096 0.000 1.059 89 R CB 2.174 32.498 30.300 0.039 0.000 1.112 89 R HN 0.171 nan 8.270 nan 0.000 0.517 90 V N 2.799 122.860 119.914 0.244 0.000 2.686 90 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 90 V C -1.221 175.054 176.094 0.301 0.000 1.065 90 V CA -0.850 61.601 62.300 0.253 0.000 0.894 90 V CB 1.899 33.906 31.823 0.307 0.000 1.004 90 V HN 0.467 nan 8.190 nan 0.000 0.424 91 L N 5.425 126.768 121.223 0.200 0.000 2.346 91 L HA 0.799 5.139 4.340 -0.000 0.000 0.276 91 L C -1.137 175.866 176.870 0.222 0.000 1.006 91 L CA -0.284 54.687 54.840 0.219 0.000 0.817 91 L CB 1.672 43.836 42.059 0.175 0.000 1.272 91 L HN 0.694 nan 8.230 nan 0.000 0.421 92 L N 5.730 127.118 121.223 0.275 0.000 2.409 92 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 92 L C -1.698 175.358 176.870 0.310 0.000 0.980 92 L CA -0.309 54.659 54.840 0.212 0.000 0.826 92 L CB 1.256 43.449 42.059 0.224 0.000 1.268 92 L HN 0.859 nan 8.230 nan 0.000 0.407 93 W N 4.435 125.785 121.300 0.084 0.000 3.029 93 W HA 0.641 5.301 4.660 -0.000 0.000 0.339 93 W C -2.425 174.179 176.519 0.142 0.000 1.198 93 W CA -1.177 56.221 57.345 0.089 0.000 1.148 93 W CB 1.107 30.594 29.460 0.046 0.000 1.451 93 W HN 0.303 nan 8.180 nan 0.000 0.564 94 L N 1.840 123.292 121.223 0.381 0.000 2.334 94 L HA 0.800 5.140 4.340 -0.000 0.000 0.276 94 L C 0.456 177.522 176.870 0.326 0.000 1.014 94 L CA -0.890 54.080 54.840 0.217 0.000 0.815 94 L CB 1.990 44.148 42.059 0.166 0.000 1.268 94 L HN 0.684 nan 8.230 nan 0.000 0.428 95 G N 3.455 112.376 108.800 0.201 0.000 2.605 95 G HA2 0.666 4.626 3.960 -0.000 0.000 0.304 95 G HA3 0.666 4.626 3.960 -0.000 0.000 0.304 95 G C -0.814 174.166 174.900 0.133 0.000 1.333 95 G CA -0.352 44.895 45.100 0.244 0.000 0.973 95 G HN 0.345 nan 8.290 nan 0.000 0.507 96 L N 2.206 123.504 121.223 0.125 0.000 2.322 96 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 96 L C -0.092 176.819 176.870 0.069 0.000 1.012 96 L CA -1.371 53.517 54.840 0.080 0.000 0.815 96 L CB 1.691 43.794 42.059 0.074 0.000 1.295 96 L HN 0.097 nan 8.230 nan 0.000 0.438 97 L N 2.099 123.350 121.223 0.048 0.000 2.461 97 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 97 L C -1.226 175.667 176.870 0.039 0.000 1.197 97 L CA -1.075 53.790 54.840 0.040 0.000 0.836 97 L CB 0.271 42.347 42.059 0.028 0.000 1.105 97 L HN 0.378 nan 8.230 nan 0.000 0.477 98 P HA -0.157 nan 4.420 nan 0.000 0.216 98 P C 1.691 179.006 177.300 0.026 0.000 1.153 98 P CA 1.527 64.647 63.100 0.033 0.000 0.858 98 P CB 0.263 31.980 31.700 0.028 0.000 0.789 99 S N -1.018 114.695 115.700 0.022 0.000 2.382 99 S HA -0.087 4.382 4.470 -0.000 0.000 0.228 99 S C 1.063 175.672 174.600 0.016 0.000 1.027 99 S CA 0.467 58.677 58.200 0.017 0.000 0.991 99 S CB -1.769 61.439 63.200 0.013 0.000 0.823 99 S HN -0.078 nan 8.310 nan 0.000 0.469 100 V N 3.243 123.168 119.914 0.018 0.000 2.707 100 V HA 0.228 4.347 4.120 -0.000 0.000 0.291 100 V C 0.868 176.971 176.094 0.015 0.000 1.002 100 V CA 0.366 62.675 62.300 0.015 0.000 1.200 100 V CB -1.789 30.047 31.823 0.022 0.000 0.854 100 V HN 0.697 nan 8.190 nan 0.000 0.462 101 A N 4.756 127.581 122.820 0.008 0.000 2.256 101 A HA 0.982 5.302 4.320 -0.000 0.000 0.318 101 A C 0.737 178.323 177.584 0.004 0.000 1.103 101 A CA 0.229 52.271 52.037 0.008 0.000 0.860 101 A CB 1.148 20.151 19.000 0.005 0.000 1.182 101 A HN 2.122 nan 8.150 nan 0.000 0.501 102 G N -0.418 108.387 108.800 0.008 0.000 2.548 102 G HA2 0.060 4.020 3.960 -0.000 0.000 0.208 102 G HA3 0.060 4.020 3.960 -0.000 0.000 0.208 102 G C -0.317 174.598 174.900 0.025 0.000 1.308 102 G CA -0.003 45.101 45.100 0.007 0.000 0.924 102 G HN 1.052 nan 8.290 nan 0.000 0.540 103 R N -0.383 120.139 120.500 0.038 0.000 2.534 103 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 103 R C -0.494 175.866 176.300 0.100 0.000 0.961 103 R CA -0.943 55.203 56.100 0.077 0.000 0.871 103 R CB 0.766 31.128 30.300 0.104 0.000 1.170 103 R HN 0.496 nan 8.270 nan 0.000 0.446 104 I N 3.469 124.105 120.570 0.111 0.000 2.530 104 I HA 0.454 4.624 4.170 -0.000 0.000 0.297 104 I C -0.349 175.885 176.117 0.194 0.000 1.011 104 I CA -0.768 60.615 61.300 0.140 0.000 1.107 104 I CB 1.705 39.767 38.000 0.104 0.000 1.285 104 I HN 0.588 nan 8.210 nan 0.000 0.436 105 K N 3.632 124.196 120.400 0.273 0.000 2.469 105 K HA 0.910 5.229 4.320 -0.000 0.000 0.254 105 K C -1.195 175.701 176.600 0.494 0.000 0.939 105 K CA -0.714 55.757 56.287 0.307 0.000 0.812 105 K CB 3.262 35.836 32.500 0.123 0.000 1.301 105 K HN 0.783 nan 8.250 nan 0.000 0.433 106 A N 0.834 123.952 122.820 0.497 0.000 2.587 106 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 106 A C -1.253 176.473 177.584 0.238 0.000 1.087 106 A CA -0.703 51.564 52.037 0.383 0.000 0.692 106 A CB 0.980 20.117 19.000 0.229 0.000 1.291 106 A HN 1.037 nan 8.150 nan 0.000 0.407 107 C N -1.271 118.075 119.300 0.076 0.000 3.259 107 C HA 0.802 5.261 4.460 -0.000 0.000 0.344 107 C C -1.406 173.630 174.990 0.076 0.000 1.401 107 C CA -0.679 58.398 59.018 0.098 0.000 1.219 107 C CB 0.645 28.340 27.740 -0.075 0.000 1.521 107 C HN 1.074 nan 8.230 nan 0.000 0.455 108 V N 1.660 121.625 119.914 0.086 0.000 2.448 108 V HA 0.909 5.028 4.120 -0.000 0.000 0.295 108 V C 0.500 176.625 176.094 0.053 0.000 1.025 108 V CA 0.783 63.044 62.300 -0.064 0.000 0.859 108 V CB 0.959 32.571 31.823 -0.352 0.000 0.988 108 V HN 1.701 nan 8.190 nan 0.000 0.431 109 A N 3.872 126.774 122.820 0.136 0.000 2.581 109 A HA 0.761 5.081 4.320 -0.000 0.000 0.290 109 A C -0.735 176.964 177.584 0.191 0.000 1.119 109 A CA -0.825 51.315 52.037 0.171 0.000 0.670 109 A CB 1.151 20.200 19.000 0.082 0.000 1.280 109 A HN 0.695 nan 8.150 nan 0.000 0.425 110 E N 0.789 121.079 120.200 0.149 0.000 2.392 110 E HA 0.222 4.572 4.350 -0.000 0.000 0.256 110 E C -0.698 176.000 176.600 0.163 0.000 1.145 110 E CA -0.450 56.023 56.400 0.122 0.000 0.929 110 E CB 0.432 30.184 29.700 0.088 0.000 0.998 110 E HN 0.432 nan 8.360 nan 0.000 0.442 111 K N 1.818 122.299 120.400 0.135 0.000 2.504 111 K HA -0.116 4.204 4.320 -0.000 0.000 0.278 111 K C -0.158 176.523 176.600 0.137 0.000 1.025 111 K CA 0.636 57.024 56.287 0.169 0.000 1.093 111 K CB 0.206 32.761 32.500 0.091 0.000 0.873 111 K HN 0.252 nan 8.250 nan 0.000 0.483 112 Q N 1.550 121.454 119.800 0.173 0.000 2.266 112 Q HA 0.381 4.721 4.340 -0.000 0.000 0.261 112 Q C 0.380 176.409 176.000 0.048 0.000 0.985 112 Q CA -0.037 55.783 55.803 0.028 0.000 0.873 112 Q CB 1.827 30.456 28.738 -0.180 0.000 1.306 112 Q HN 0.660 nan 8.270 nan 0.000 0.447 113 A N 2.703 125.535 122.820 0.019 0.000 1.898 113 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 113 A C 0.414 178.016 177.584 0.030 0.000 1.181 113 A CA 1.223 53.276 52.037 0.027 0.000 0.620 113 A CB 0.045 19.054 19.000 0.015 0.000 0.819 113 A HN 0.573 nan 8.150 nan 0.000 0.442 114 Q N -1.809 117.995 119.800 0.007 0.000 2.357 114 Q HA 0.690 5.030 4.340 -0.000 0.000 0.266 114 Q C 0.576 176.565 176.000 -0.018 0.000 1.021 114 Q CA 0.297 56.108 55.803 0.013 0.000 0.784 114 Q CB 1.500 30.243 28.738 0.007 0.000 1.243 114 Q HN 0.294 nan 8.270 nan 0.000 0.465 115 A N 3.876 126.726 122.820 0.050 0.000 1.869 115 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 115 A C 1.550 179.143 177.584 0.015 0.000 1.203 115 A CA 1.890 53.963 52.037 0.060 0.000 0.638 115 A CB -0.487 18.676 19.000 0.271 0.000 0.831 115 A HN 0.868 nan 8.150 nan 0.000 0.450 116 E N -0.505 119.760 120.200 0.110 0.000 2.136 116 E HA -0.312 4.038 4.350 -0.000 0.000 0.208 116 E C 2.274 178.945 176.600 0.119 0.000 1.035 116 E CA 1.590 58.069 56.400 0.132 0.000 0.838 116 E CB -0.605 29.136 29.700 0.067 0.000 0.748 116 E HN 0.636 nan 8.360 nan 0.000 0.459 117 A N 1.174 124.000 122.820 0.011 0.000 2.076 117 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 117 A C 2.399 179.936 177.584 -0.077 0.000 1.160 117 A CA 1.781 53.805 52.037 -0.022 0.000 0.653 117 A CB -0.476 18.497 19.000 -0.044 0.000 0.801 117 A HN 0.303 nan 8.150 nan 0.000 0.455 118 A N -0.522 122.152 122.820 -0.244 0.000 1.917 118 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 118 A C 1.798 179.227 177.584 -0.258 0.000 1.182 118 A CA 1.665 53.444 52.037 -0.430 0.000 0.633 118 A CB -0.878 17.510 19.000 -1.019 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.448 119 F N 0.042 119.929 119.950 -0.105 0.000 2.494 119 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 119 F C 2.518 178.291 175.800 -0.045 0.000 1.106 119 F CA 1.397 59.368 58.000 -0.047 0.000 1.452 119 F CB -0.216 38.743 39.000 -0.068 0.000 1.085 119 F HN 0.341 nan 8.300 nan 0.000 0.569 120 Q N -0.487 119.367 119.800 0.090 0.000 2.398 120 Q HA 0.008 4.348 4.340 -0.000 0.000 0.204 120 Q C 1.946 177.955 176.000 0.016 0.000 0.932 120 Q CA 1.138 56.968 55.803 0.044 0.000 0.916 120 Q CB 0.366 29.117 28.738 0.020 0.000 1.024 120 Q HN 0.496 nan 8.270 nan 0.000 0.504 121 V N -4.334 115.579 119.914 -0.003 0.000 3.612 121 V HA 0.435 4.555 4.120 -0.000 0.000 0.268 121 V C 0.794 176.890 176.094 0.004 0.000 1.365 121 V CA -0.114 62.182 62.300 -0.007 0.000 1.044 121 V CB -0.005 31.807 31.823 -0.019 0.000 0.820 121 V HN 0.049 nan 8.190 nan 0.000 0.444 122 A N 1.062 123.885 122.820 0.005 0.000 2.540 122 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 122 A C 0.893 178.524 177.584 0.080 0.000 1.061 122 A CA 0.065 52.141 52.037 0.065 0.000 0.758 122 A CB -0.007 19.021 19.000 0.046 0.000 0.991 122 A HN 0.542 nan 8.150 nan 0.000 0.502 123 L N 0.896 122.191 121.223 0.121 0.000 2.599 123 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 123 L C 0.933 177.754 176.870 -0.083 0.000 1.141 123 L CA 0.828 55.682 54.840 0.023 0.000 0.877 123 L CB -0.801 41.262 42.059 0.006 0.000 1.009 123 L HN 0.840 nan 8.230 nan 0.000 0.447 124 A N -0.591 122.174 122.820 -0.093 0.000 2.594 124 A HA 0.666 4.985 4.320 -0.000 0.000 0.296 124 A C -1.351 176.189 177.584 -0.073 0.000 1.056 124 A CA -0.418 51.465 52.037 -0.257 0.000 0.693 124 A CB 1.549 20.097 19.000 -0.752 0.000 1.278 124 A HN -0.204 nan 8.150 nan 0.000 0.408 125 V N 0.749 120.658 119.914 -0.009 0.000 2.686 125 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 125 V C 0.365 176.529 176.094 0.116 0.000 1.065 125 V CA -0.206 62.166 62.300 0.120 0.000 0.894 125 V CB 1.830 33.776 31.823 0.205 0.000 1.004 125 V HN 1.772 nan 8.190 nan 0.000 0.424 126 A N 2.747 125.668 122.820 0.169 0.000 2.320 126 A HA 0.670 4.990 4.320 -0.000 0.000 0.287 126 A C -0.473 177.215 177.584 0.173 0.000 1.181 126 A CA -0.076 52.056 52.037 0.159 0.000 0.831 126 A CB 0.333 19.445 19.000 0.186 0.000 1.102 126 A HN 0.786 nan 8.150 nan 0.000 0.513 127 D N 2.074 122.552 120.400 0.129 0.000 2.620 127 D HA 0.230 4.870 4.640 -0.000 0.000 0.252 127 D C 1.194 177.552 176.300 0.096 0.000 1.207 127 D CA 0.228 54.297 54.000 0.115 0.000 0.884 127 D CB 1.688 42.538 40.800 0.083 0.000 1.262 127 D HN 0.417 nan 8.370 nan 0.000 0.552 128 S N 1.816 117.577 115.700 0.102 0.000 2.465 128 S HA -0.201 4.269 4.470 -0.000 0.000 0.241 128 S C 1.630 176.268 174.600 0.063 0.000 1.000 128 S CA 1.423 59.675 58.200 0.086 0.000 0.964 128 S CB -0.283 62.968 63.200 0.086 0.000 0.763 128 S HN 0.393 nan 8.310 nan 0.000 0.512 129 S N 0.500 116.233 115.700 0.056 0.000 2.527 129 S HA 0.213 4.683 4.470 -0.000 0.000 0.222 129 S C 0.704 175.323 174.600 0.031 0.000 0.985 129 S CA -0.401 57.823 58.200 0.040 0.000 0.921 129 S CB -0.137 63.083 63.200 0.034 0.000 0.772 129 S HN 0.289 nan 8.310 nan 0.000 0.529 130 K N 1.420 121.841 120.400 0.034 0.000 2.127 130 K HA 0.340 4.660 4.320 -0.000 0.000 0.240 130 K C 1.004 177.616 176.600 0.019 0.000 1.024 130 K CA -0.590 55.711 56.287 0.024 0.000 0.918 130 K CB 0.350 32.865 32.500 0.024 0.000 1.108 130 K HN 0.019 nan 8.250 nan 0.000 0.485 131 E N 0.394 120.599 120.200 0.009 0.000 2.077 131 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 131 E C 0.184 176.783 176.600 -0.000 0.000 0.989 131 E CA 1.008 57.409 56.400 0.002 0.000 0.800 131 E CB 0.165 29.861 29.700 -0.006 0.000 0.746 131 E HN 0.198 nan 8.360 nan 0.000 0.452 132 V N 2.031 121.945 119.914 -0.000 0.000 2.334 132 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 132 V C 0.145 176.254 176.094 0.024 0.000 1.016 132 V CA -0.423 61.874 62.300 -0.004 0.000 0.832 132 V CB 1.742 33.553 31.823 -0.020 0.000 0.999 132 V HN -0.183 nan 8.190 nan 0.000 0.439 133 V N 5.031 124.973 119.914 0.047 0.000 2.096 133 V HA 0.708 4.828 4.120 -0.000 0.000 0.259 133 V C 0.598 176.776 176.094 0.139 0.000 1.420 133 V CA 0.319 62.676 62.300 0.096 0.000 1.336 133 V CB -0.211 31.685 31.823 0.121 0.000 1.394 133 V HN 0.987 nan 8.190 nan 0.000 0.494 134 A N 2.714 125.599 122.820 0.108 0.000 2.609 134 A HA 0.971 5.291 4.320 -0.000 0.000 0.291 134 A C -0.804 176.824 177.584 0.073 0.000 1.096 134 A CA -0.209 51.911 52.037 0.139 0.000 0.684 134 A CB 1.858 20.918 19.000 0.101 0.000 1.282 134 A HN 1.031 nan 8.150 nan 0.000 0.412 135 A N 0.634 123.499 122.820 0.076 0.000 2.357 135 A HA 0.663 4.982 4.320 -0.000 0.000 0.295 135 A C -0.769 176.732 177.584 -0.139 0.000 1.121 135 A CA -0.319 51.668 52.037 -0.084 0.000 0.742 135 A CB 0.760 19.731 19.000 -0.049 0.000 1.181 135 A HN 1.555 nan 8.150 nan 0.000 0.454 136 M N 3.419 122.883 119.600 -0.227 0.000 2.047 136 M HA 0.524 5.004 4.480 -0.000 0.000 0.342 136 M C -1.947 174.199 176.300 -0.257 0.000 1.058 136 M CA -0.497 54.725 55.300 -0.128 0.000 0.991 136 M CB -0.210 32.351 32.600 -0.065 0.000 1.474 136 M HN 0.489 nan 8.290 nan 0.000 0.419 137 Y N 4.213 124.544 120.300 0.053 0.000 2.600 137 Y HA 0.249 4.799 4.550 -0.000 0.000 0.351 137 Y C 1.566 177.455 175.900 -0.018 0.000 1.042 137 Y CA -0.065 58.034 58.100 -0.002 0.000 1.333 137 Y CB 0.091 38.581 38.460 0.049 0.000 1.172 137 Y HN 0.719 nan 8.280 nan 0.000 0.517 138 T N 0.720 115.281 114.554 0.011 0.000 2.821 138 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 138 T C 0.813 175.511 174.700 -0.002 0.000 1.046 138 T CA 1.787 63.887 62.100 0.000 0.000 1.139 138 T CB 0.023 68.871 68.868 -0.033 0.000 0.871 138 T HN 0.644 nan 8.240 nan 0.000 0.454 139 D N -0.788 119.592 120.400 -0.033 0.000 2.490 139 D HA 0.320 4.960 4.640 -0.000 0.000 0.246 139 D C 1.942 178.168 176.300 -0.123 0.000 1.196 139 D CA 0.294 54.264 54.000 -0.049 0.000 0.812 139 D CB 0.165 40.939 40.800 -0.044 0.000 1.191 139 D HN 0.271 nan 8.370 nan 0.000 0.531 140 A N 0.751 123.424 122.820 -0.244 0.000 1.958 140 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 140 A C 1.368 178.501 177.584 -0.751 0.000 1.178 140 A CA 1.458 53.145 52.037 -0.583 0.000 0.642 140 A CB -0.694 17.782 19.000 -0.874 0.000 0.816 140 A HN 0.245 nan 8.150 nan 0.000 0.453 141 F N -1.810 118.170 119.950 0.051 0.000 2.729 141 F HA 0.299 4.826 4.527 -0.000 0.000 0.315 141 F C 0.745 176.574 175.800 0.047 0.000 1.102 141 F CA -0.672 57.346 58.000 0.030 0.000 1.204 141 F CB 0.268 39.272 39.000 0.006 0.000 1.052 141 F HN -0.011 nan 8.300 nan 0.000 0.551 142 R N 1.251 121.827 120.500 0.127 0.000 2.538 142 R HA 0.331 4.671 4.340 -0.000 0.000 0.282 142 R C 1.250 177.613 176.300 0.104 0.000 1.009 142 R CA 1.483 57.646 56.100 0.105 0.000 1.063 142 R CB 0.147 30.473 30.300 0.043 0.000 0.945 142 R HN 0.532 nan 8.270 nan 0.000 0.414 143 G N 2.288 111.163 108.800 0.124 0.000 2.308 143 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.221 143 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.221 143 G C 0.266 175.230 174.900 0.106 0.000 1.032 143 G CA 0.048 45.211 45.100 0.105 0.000 0.623 143 G HN 0.951 nan 8.290 nan 0.000 0.506 144 A N 0.147 123.044 122.820 0.127 0.000 2.281 144 A HA 0.733 5.052 4.320 -0.000 0.000 0.271 144 A C 0.959 178.602 177.584 0.099 0.000 1.196 144 A CA 1.750 53.854 52.037 0.112 0.000 0.807 144 A CB -0.000 19.088 19.000 0.147 0.000 1.138 144 A HN 2.023 nan 8.150 nan 0.000 0.506 145 T N -2.466 112.127 114.554 0.064 0.000 2.901 145 T HA 0.621 4.971 4.350 -0.000 0.000 0.293 145 T C -0.076 174.635 174.700 0.019 0.000 1.084 145 T CA -0.821 61.304 62.100 0.043 0.000 1.008 145 T CB 0.401 69.277 68.868 0.013 0.000 1.170 145 T HN 0.519 nan 8.240 nan 0.000 0.509 146 L N 1.225 122.445 121.223 -0.005 0.000 2.483 146 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 146 L C 2.018 178.860 176.870 -0.046 0.000 1.248 146 L CA 1.039 55.862 54.840 -0.028 0.000 0.825 146 L CB -0.555 41.448 42.059 -0.094 0.000 1.096 146 L HN 1.249 nan 8.230 nan 0.000 0.512 147 G N 0.105 108.871 108.800 -0.058 0.000 2.900 147 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.223 147 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.223 147 G C 0.709 175.581 174.900 -0.048 0.000 1.293 147 G CA 0.442 45.505 45.100 -0.063 0.000 0.792 147 G HN 0.690 nan 8.290 nan 0.000 0.527 148 D N 1.067 121.447 120.400 -0.033 0.000 2.178 148 D HA 0.053 4.693 4.640 -0.000 0.000 0.201 148 D C 2.591 178.857 176.300 -0.057 0.000 0.980 148 D CA 1.054 55.039 54.000 -0.026 0.000 0.842 148 D CB -0.283 40.518 40.800 0.002 0.000 0.948 148 D HN 0.504 nan 8.370 nan 0.000 0.472 149 L N 0.081 121.259 121.223 -0.075 0.000 2.349 149 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 149 L C 2.012 178.828 176.870 -0.089 0.000 1.130 149 L CA 0.511 55.277 54.840 -0.123 0.000 0.791 149 L CB -0.367 41.653 42.059 -0.066 0.000 0.918 149 L HN 0.135 nan 8.230 nan 0.000 0.444 150 L N -0.339 120.845 121.223 -0.065 0.000 2.291 150 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 150 L C 1.754 178.590 176.870 -0.057 0.000 1.120 150 L CA 0.633 55.437 54.840 -0.060 0.000 0.799 150 L CB -0.346 41.675 42.059 -0.063 0.000 0.925 150 L HN 0.349 nan 8.230 nan 0.000 0.446 151 N N -0.347 118.322 118.700 -0.052 0.000 2.398 151 N HA 0.163 4.903 4.740 -0.000 0.000 0.188 151 N C 0.421 175.910 175.510 -0.036 0.000 1.122 151 N CA 0.342 53.371 53.050 -0.034 0.000 0.866 151 N CB 0.473 38.949 38.487 -0.017 0.000 0.970 151 N HN 0.263 nan 8.380 nan 0.000 0.462 152 L N 0.352 121.531 121.223 -0.075 0.000 2.416 152 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 152 L C 0.424 177.231 176.870 -0.106 0.000 1.065 152 L CA -0.578 54.209 54.840 -0.089 0.000 0.798 152 L CB 0.853 42.785 42.059 -0.211 0.000 1.267 152 L HN -0.099 nan 8.230 nan 0.000 0.467 153 Q N 0.687 120.415 119.800 -0.119 0.000 2.456 153 Q HA 0.543 4.882 4.340 -0.000 0.000 0.284 153 Q C -1.372 174.434 176.000 -0.322 0.000 1.061 153 Q CA -0.699 54.941 55.803 -0.271 0.000 0.799 153 Q CB 3.298 31.758 28.738 -0.464 0.000 1.445 153 Q HN 0.463 nan 8.270 nan 0.000 0.411 154 I N 2.106 122.442 120.570 -0.390 0.000 2.359 154 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 154 I C -1.126 174.778 176.117 -0.356 0.000 1.018 154 I CA -0.576 60.570 61.300 -0.256 0.000 1.173 154 I CB 0.559 38.467 38.000 -0.153 0.000 1.326 154 I HN 0.437 nan 8.210 nan 0.000 0.462 155 Y N 6.539 126.805 120.300 -0.056 0.000 2.313 155 Y HA 0.448 4.998 4.550 -0.000 0.000 0.332 155 Y C -0.186 175.807 175.900 0.155 0.000 1.071 155 Y CA -0.612 57.496 58.100 0.013 0.000 1.169 155 Y CB 1.199 39.598 38.460 -0.103 0.000 1.192 155 Y HN 0.379 nan 8.280 nan 0.000 0.487 156 L N 5.825 127.255 121.223 0.344 0.000 2.372 156 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 156 L C -1.639 175.459 176.870 0.379 0.000 0.988 156 L CA -1.090 53.954 54.840 0.340 0.000 0.833 156 L CB 0.711 42.862 42.059 0.153 0.000 1.236 156 L HN 0.599 nan 8.230 nan 0.000 0.410 157 Y N 4.621 125.075 120.300 0.256 0.000 2.487 157 Y HA 0.864 5.414 4.550 -0.000 0.000 0.337 157 Y C -0.804 175.109 175.900 0.022 0.000 1.076 157 Y CA -0.444 57.699 58.100 0.071 0.000 1.115 157 Y CB 1.896 40.256 38.460 -0.167 0.000 1.235 157 Y HN 0.800 nan 8.280 nan 0.000 0.468 158 A N 2.310 124.599 122.820 -0.885 0.000 2.455 158 A HA 0.434 4.754 4.320 -0.000 0.000 0.300 158 A C 0.140 177.154 177.584 -0.949 0.000 1.040 158 A CA -0.166 51.497 52.037 -0.623 0.000 0.697 158 A CB 0.973 19.807 19.000 -0.277 0.000 1.265 158 A HN 1.034 nan 8.150 nan 0.000 0.407 159 S N 1.009 116.435 115.700 -0.457 0.000 2.461 159 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 159 S C 0.388 174.897 174.600 -0.152 0.000 1.005 159 S CA 0.939 59.008 58.200 -0.219 0.000 0.942 159 S CB -0.171 63.050 63.200 0.036 0.000 0.776 159 S HN 0.738 nan 8.310 nan 0.000 0.514 160 E N 0.132 120.245 120.200 -0.144 0.000 2.410 160 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 160 E C -1.063 175.480 176.600 -0.096 0.000 0.937 160 E CA -1.145 55.201 56.400 -0.090 0.000 0.793 160 E CB 1.825 31.495 29.700 -0.049 0.000 1.314 160 E HN 0.250 nan 8.360 nan 0.000 0.447 161 A N 0.936 123.717 122.820 -0.065 0.000 2.511 161 A HA 0.329 4.649 4.320 -0.000 0.000 0.242 161 A C -0.319 177.237 177.584 -0.046 0.000 1.069 161 A CA 0.018 52.022 52.037 -0.055 0.000 0.763 161 A CB 0.099 19.077 19.000 -0.036 0.000 1.001 161 A HN 0.245 nan 8.150 nan 0.000 0.498 162 V N 5.643 125.530 119.914 -0.044 0.000 2.569 162 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 162 V C -2.317 173.763 176.094 -0.023 0.000 1.044 162 V CA -1.341 60.940 62.300 -0.031 0.000 0.874 162 V CB 1.883 33.685 31.823 -0.035 0.000 1.002 162 V HN 0.826 nan 8.190 nan 0.000 0.424 163 P HA 0.161 nan 4.420 nan 0.000 0.270 163 P C -0.258 177.035 177.300 -0.012 0.000 1.221 163 P CA 0.163 63.257 63.100 -0.012 0.000 0.788 163 P CB 0.496 32.192 31.700 -0.007 0.000 0.904 164 A N 2.020 124.833 122.820 -0.011 0.000 2.366 164 A HA 0.271 4.591 4.320 -0.000 0.000 0.249 164 A C 0.685 178.262 177.584 -0.011 0.000 1.084 164 A CA -0.033 51.997 52.037 -0.012 0.000 0.794 164 A CB -0.210 18.783 19.000 -0.011 0.000 1.034 164 A HN 0.616 nan 8.150 nan 0.000 0.491 165 K N -1.424 118.967 120.400 -0.015 0.000 3.529 165 K HA -0.258 4.062 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 1.542 57.819 56.287 -0.017 0.000 0.988 165 K CB -2.385 30.108 32.500 -0.012 0.000 1.252 165 K HN 1.242 nan 8.250 nan 0.000 0.438 166 A N 0.441 123.256 122.820 -0.008 0.000 2.206 166 A HA 0.227 4.547 4.320 -0.000 0.000 0.211 166 A C 0.725 178.311 177.584 0.003 0.000 1.158 166 A CA 0.889 52.925 52.037 -0.000 0.000 0.761 166 A CB 0.495 19.495 19.000 -0.000 0.000 0.801 166 A HN 0.040 nan 8.150 nan 0.000 0.473 167 V N 0.415 120.323 119.914 -0.010 0.000 2.623 167 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 167 V C -0.944 175.115 176.094 -0.057 0.000 1.054 167 V CA -0.612 61.681 62.300 -0.012 0.000 0.882 167 V CB 1.941 33.763 31.823 -0.000 0.000 1.002 167 V HN 0.003 nan 8.190 nan 0.000 0.424 168 V N 5.535 125.394 119.914 -0.091 0.000 2.398 168 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 168 V C -0.124 175.760 176.094 -0.350 0.000 1.026 168 V CA -0.656 61.505 62.300 -0.232 0.000 0.868 168 V CB 1.925 33.578 31.823 -0.283 0.000 0.982 168 V HN 0.589 nan 8.190 nan 0.000 0.443 169 V N 5.352 125.042 119.914 -0.373 0.000 2.333 169 V HA 0.340 4.460 4.120 -0.000 0.000 0.274 169 V C 0.019 175.756 176.094 -0.595 0.000 1.028 169 V CA -0.603 61.480 62.300 -0.363 0.000 0.851 169 V CB 0.472 32.175 31.823 -0.200 0.000 1.000 169 V HN 0.776 nan 8.190 nan 0.000 0.456 170 H N 4.946 123.637 119.070 -0.631 0.000 2.527 170 H HA 0.480 5.036 4.556 -0.000 0.000 0.321 170 H C -0.681 174.279 175.328 -0.614 0.000 1.087 170 H CA -0.513 55.043 56.048 -0.820 0.000 1.337 170 H CB 2.224 30.931 29.762 -1.757 0.000 1.440 170 H HN 0.363 nan 8.280 nan 0.000 0.490 171 L N 3.233 124.157 121.223 -0.498 0.000 2.362 171 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 171 L C -0.477 176.072 176.870 -0.535 0.000 0.998 171 L CA -0.342 54.165 54.840 -0.555 0.000 0.820 171 L CB 1.674 43.193 42.059 -0.901 0.000 1.270 171 L HN 0.607 nan 8.230 nan 0.000 0.415 172 E N 4.251 124.299 120.200 -0.253 0.000 2.216 172 E HA 0.506 4.856 4.350 -0.000 0.000 0.260 172 E C -1.447 175.114 176.600 -0.065 0.000 0.880 172 E CA -0.648 55.683 56.400 -0.114 0.000 0.765 172 E CB 2.387 32.129 29.700 0.070 0.000 1.174 172 E HN 0.307 nan 8.360 nan 0.000 0.417 173 V N 2.798 122.695 119.914 -0.028 0.000 2.417 173 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 173 V C 0.046 176.206 176.094 0.109 0.000 1.024 173 V CA -0.748 61.610 62.300 0.097 0.000 0.861 173 V CB 1.531 33.492 31.823 0.230 0.000 0.985 173 V HN 0.663 nan 8.190 nan 0.000 0.436 174 E N 5.334 125.590 120.200 0.093 0.000 2.167 174 E HA 0.489 4.839 4.350 -0.000 0.000 0.284 174 E C -0.891 175.825 176.600 0.194 0.000 1.016 174 E CA -0.406 56.020 56.400 0.045 0.000 0.817 174 E CB 0.687 30.401 29.700 0.023 0.000 1.080 174 E HN 0.978 nan 8.360 nan 0.000 0.397 175 H N 0.347 119.616 119.070 0.332 0.000 2.977 175 H HA 0.399 4.955 4.556 -0.000 0.000 0.350 175 H C -0.995 174.440 175.328 0.179 0.000 1.238 175 H CA -1.011 55.246 56.048 0.348 0.000 1.124 175 H CB 0.304 30.169 29.762 0.173 0.000 1.866 175 H HN 0.147 nan 8.280 nan 0.000 0.550 176 V N 1.618 121.540 119.914 0.015 0.000 2.673 176 V HA 0.026 4.146 4.120 -0.000 0.000 0.303 176 V C 1.077 177.166 176.094 -0.008 0.000 1.046 176 V CA -0.013 62.008 62.300 -0.465 0.000 1.126 176 V CB 0.095 31.652 31.823 -0.443 0.000 0.934 176 V HN 0.706 nan 8.190 nan 0.000 0.487 177 R N 6.702 127.143 120.500 -0.097 0.000 2.484 177 R HA 0.148 4.488 4.340 -0.000 0.000 0.293 177 R C -2.031 174.200 176.300 -0.114 0.000 1.023 177 R CA -1.120 54.972 56.100 -0.014 0.000 1.037 177 R CB 0.492 30.772 30.300 -0.034 0.000 0.951 177 R HN 0.571 nan 8.270 nan 0.000 0.418 178 P HA 0.009 nan 4.420 nan 0.000 0.269 178 P C -0.773 176.235 177.300 -0.487 0.000 1.215 178 P CA -0.190 62.778 63.100 -0.221 0.000 0.780 178 P CB 0.855 32.470 31.700 -0.142 0.000 0.898 179 T N -0.432 113.842 114.554 -0.466 0.000 2.922 179 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 179 T C -0.046 174.309 174.700 -0.575 0.000 1.005 179 T CA -0.504 61.185 62.100 -0.684 0.000 1.061 179 T CB 0.230 68.904 68.868 -0.324 0.000 1.007 179 T HN 0.265 nan 8.240 nan 0.000 0.502 180 F N -0.867 119.069 119.950 -0.022 0.000 2.561 180 F HA 0.584 5.111 4.527 -0.000 0.000 0.321 180 F C 0.027 175.804 175.800 -0.039 0.000 1.065 180 F CA -2.244 55.737 58.000 -0.032 0.000 0.934 180 F CB 0.193 39.167 39.000 -0.043 0.000 1.215 180 F HN 0.377 nan 8.300 nan 0.000 0.471 181 D N 1.377 121.887 120.400 0.185 0.000 2.450 181 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 181 D C 0.136 176.438 176.300 0.004 0.000 1.162 181 D CA 0.615 54.670 54.000 0.093 0.000 0.879 181 D CB 0.701 41.526 40.800 0.042 0.000 1.163 181 D HN 0.525 nan 8.370 nan 0.000 0.472 182 D N 2.434 122.812 120.400 -0.037 0.000 2.398 182 D HA 0.058 4.698 4.640 -0.000 0.000 0.210 182 D C -0.220 175.718 176.300 -0.604 0.000 1.094 182 D CA 0.146 53.936 54.000 -0.351 0.000 0.839 182 D CB 0.362 40.857 40.800 -0.509 0.000 0.963 182 D HN 0.266 nan 8.370 nan 0.000 0.506 183 F N -0.201 119.685 119.950 -0.105 0.000 2.551 183 F HA 0.395 4.922 4.527 -0.000 0.000 0.316 183 F C 0.406 176.143 175.800 -0.104 0.000 1.089 183 F CA -1.200 56.753 58.000 -0.078 0.000 0.915 183 F CB 1.133 40.137 39.000 0.007 0.000 1.186 183 F HN -0.327 nan 8.300 nan 0.000 0.456 184 F N 0.320 120.373 119.950 0.172 0.000 2.426 184 F HA 0.278 4.805 4.527 0.000 0.000 0.309 184 F C 1.148 177.010 175.800 0.103 0.000 1.246 184 F CA -0.065 57.991 58.000 0.094 0.000 1.229 184 F CB 0.467 39.490 39.000 0.038 0.000 1.255 184 F HN 0.295 nan 8.300 nan 0.000 0.558 185 T N 3.234 117.977 114.554 0.316 0.000 2.901 185 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 185 T C -2.284 172.513 174.700 0.162 0.000 1.012 185 T CA -0.921 61.289 62.100 0.183 0.000 1.135 185 T CB 0.348 69.302 68.868 0.143 0.000 0.936 185 T HN 0.226 nan 8.240 nan 0.000 0.539 186 P HA 0.134 nan 4.420 nan 0.000 0.273 186 P C 0.681 178.044 177.300 0.104 0.000 1.319 186 P CA -0.217 62.942 63.100 0.100 0.000 0.885 186 P CB 0.515 32.251 31.700 0.060 0.000 1.015 187 V N 1.821 121.818 119.914 0.139 0.000 2.721 187 V HA 0.112 4.232 4.120 -0.000 0.000 0.236 187 V C 0.928 177.142 176.094 0.201 0.000 1.116 187 V CA 0.282 62.677 62.300 0.158 0.000 1.148 187 V CB -1.727 30.207 31.823 0.184 0.000 0.886 187 V HN 0.129 nan 8.190 nan 0.000 0.490 188 Y N 3.651 123.947 120.300 -0.007 0.000 2.703 188 Y HA 0.282 4.832 4.550 -0.000 0.000 0.341 188 Y C 1.196 177.095 175.900 -0.001 0.000 1.186 188 Y CA 0.522 58.616 58.100 -0.010 0.000 1.932 188 Y CB -1.988 36.462 38.460 -0.016 0.000 1.887 188 Y HN 0.455 nan 8.280 nan 0.000 0.399 189 R N 0.000 120.541 120.500 0.068 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.122 56.100 0.037 0.000 0.921 189 R CB 0.000 30.304 30.300 0.007 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535