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 1jaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXXLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 1 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 2 P HA 0.262 nan 4.420 nan 0.000 0.276 2 P C -1.608 175.653 177.300 -0.064 0.000 1.244 2 P CA -0.458 62.610 63.100 -0.053 0.000 0.801 2 P CB 0.277 31.942 31.700 -0.058 0.000 1.006 3 N N 1.122 119.775 118.700 -0.078 0.000 2.424 3 N HA 0.398 5.138 4.740 0.000 0.000 0.271 3 N C -1.050 174.383 175.510 -0.129 0.000 0.985 3 N CA -0.441 52.556 53.050 -0.088 0.000 0.921 3 N CB 0.537 38.977 38.487 -0.078 0.000 1.149 3 N HN 0.074 nan 8.380 nan 0.000 0.492 4 I N 1.464 121.963 120.570 -0.119 0.000 2.433 4 I HA 0.340 4.510 4.170 0.000 0.000 0.292 4 I C -0.012 176.028 176.117 -0.127 0.000 1.001 4 I CA -0.509 60.703 61.300 -0.147 0.000 1.119 4 I CB 1.504 39.440 38.000 -0.106 0.000 1.289 4 I HN 0.517 nan 8.210 nan 0.000 0.438 5 T N 7.031 121.475 114.554 -0.185 0.000 2.767 5 T HA 0.576 4.926 4.350 0.000 0.000 0.288 5 T C 0.287 175.009 174.700 0.037 0.000 0.963 5 T CA -0.208 61.844 62.100 -0.079 0.000 1.019 5 T CB 0.829 69.628 68.868 -0.114 0.000 0.923 5 T HN 0.248 nan 8.240 nan 0.000 0.468 6 I N 4.342 124.943 120.570 0.053 0.000 2.312 6 I HA 0.320 4.490 4.170 0.000 0.000 0.290 6 I C -0.324 175.850 176.117 0.095 0.000 1.008 6 I CA -0.587 60.757 61.300 0.073 0.000 1.226 6 I CB 0.949 38.974 38.000 0.041 0.000 1.371 6 I HN 0.346 nan 8.210 nan 0.000 0.468 7 L N 6.758 128.052 121.223 0.118 0.000 2.257 7 L HA 0.598 4.938 4.340 0.000 0.000 0.290 7 L C 0.332 177.246 176.870 0.072 0.000 1.044 7 L CA -0.446 54.451 54.840 0.095 0.000 0.810 7 L CB 1.279 43.394 42.059 0.092 0.000 1.193 7 L HN 0.615 nan 8.230 nan 0.000 0.425 8 A N 1.596 124.450 122.820 0.056 0.000 2.301 8 A HA 0.558 4.878 4.320 0.000 0.000 0.312 8 A C 0.758 178.364 177.584 0.037 0.000 1.182 8 A CA -0.287 51.778 52.037 0.047 0.000 0.826 8 A CB 0.808 19.829 19.000 0.035 0.000 1.134 8 A HN 0.802 nan 8.150 nan 0.000 0.501 9 T N -0.832 113.739 114.554 0.029 0.000 3.044 9 T HA 0.535 4.885 4.350 0.000 0.000 0.260 9 T C 0.743 175.418 174.700 -0.042 0.000 1.019 9 T CA 0.688 62.785 62.100 -0.005 0.000 0.921 9 T CB 0.020 68.880 68.868 -0.013 0.000 1.053 9 T HN 1.472 nan 8.240 nan 0.000 0.533 10 G N 0.075 108.861 108.800 -0.023 0.000 2.635 10 G HA2 0.584 4.544 3.960 0.000 0.000 0.194 10 G HA3 0.584 4.544 3.960 0.000 0.000 0.194 10 G C -0.019 174.877 174.900 -0.006 0.000 1.198 10 G CA -0.201 44.883 45.100 -0.027 0.000 0.972 10 G HN 0.406 nan 8.290 nan 0.000 0.520 11 G N -1.051 107.747 108.800 -0.003 0.000 2.611 11 G HA2 0.451 4.411 3.960 0.000 0.000 0.273 11 G HA3 0.451 4.411 3.960 0.000 0.000 0.273 11 G C 0.167 175.077 174.900 0.018 0.000 1.305 11 G CA 0.787 45.892 45.100 0.008 0.000 1.010 11 G HN 0.833 nan 8.290 nan 0.000 0.509 12 T N -0.867 113.700 114.554 0.022 0.000 2.897 12 T HA 0.272 4.622 4.350 0.000 0.000 0.294 12 T C 1.592 176.313 174.700 0.035 0.000 1.004 12 T CA -0.100 62.018 62.100 0.029 0.000 1.106 12 T CB 0.455 69.340 68.868 0.029 0.000 0.949 12 T HN 0.537 nan 8.240 nan 0.000 0.520 13 I N 1.893 122.488 120.570 0.042 0.000 3.728 13 I HA 0.594 4.764 4.170 0.000 0.000 0.307 13 I C 0.556 176.705 176.117 0.053 0.000 1.276 13 I CA -0.446 60.883 61.300 0.049 0.000 1.285 13 I CB 0.058 38.090 38.000 0.053 0.000 1.038 13 I HN 0.493 nan 8.210 nan 0.000 0.445 14 A N 0.631 123.481 122.820 0.050 0.000 2.449 14 A HA 0.906 5.226 4.320 0.000 0.000 0.302 14 A C -0.226 177.384 177.584 0.043 0.000 1.048 14 A CA -0.008 52.060 52.037 0.053 0.000 0.708 14 A CB 1.322 20.362 19.000 0.066 0.000 1.274 14 A HN 0.534 nan 8.150 nan 0.000 0.410 36 V N -1.670 118.265 119.914 0.035 0.000 2.626 36 V HA -0.128 3.992 4.120 0.000 0.000 0.252 36 V C 1.684 177.801 176.094 0.039 0.000 1.067 36 V CA 2.321 64.643 62.300 0.038 0.000 1.081 36 V CB -0.984 30.855 31.823 0.028 0.000 0.686 36 V HN 0.655 nan 8.190 nan 0.000 0.468 37 N N 1.779 120.498 118.700 0.032 0.000 2.376 37 N HA 0.089 4.829 4.740 0.000 0.000 0.177 37 N C 1.611 177.140 175.510 0.032 0.000 1.024 37 N CA 1.452 54.519 53.050 0.029 0.000 0.893 37 N CB -0.192 38.308 38.487 0.022 0.000 0.980 37 N HN 0.473 nan 8.380 nan 0.000 0.439 38 A N -0.174 122.668 122.820 0.036 0.000 2.021 38 A HA 0.226 4.546 4.320 0.000 0.000 0.216 38 A C 0.876 178.490 177.584 0.050 0.000 1.163 38 A CA 0.907 52.968 52.037 0.039 0.000 0.676 38 A CB 0.020 19.044 19.000 0.039 0.000 0.818 38 A HN 0.332 nan 8.150 nan 0.000 0.453 39 V N -0.038 119.914 119.914 0.064 0.000 2.558 39 V HA 0.379 4.499 4.120 0.000 0.000 0.261 39 V C -2.716 173.435 176.094 0.095 0.000 0.958 39 V CA -1.401 60.952 62.300 0.088 0.000 0.852 39 V CB 1.637 33.534 31.823 0.125 0.000 1.067 39 V HN 0.153 nan 8.190 nan 0.000 0.468 40 P HA -0.110 nan 4.420 nan 0.000 0.220 40 P C 1.465 178.821 177.300 0.093 0.000 1.148 40 P CA 1.185 64.325 63.100 0.066 0.000 0.803 40 P CB 0.190 31.917 31.700 0.045 0.000 0.782 41 Q N -1.027 118.847 119.800 0.124 0.000 2.364 41 Q HA -0.129 4.211 4.340 0.000 0.000 0.209 41 Q C 1.756 177.922 176.000 0.276 0.000 0.977 41 Q CA 0.735 56.649 55.803 0.185 0.000 0.885 41 Q CB -0.791 28.037 28.738 0.149 0.000 0.941 41 Q HN 0.253 nan 8.270 nan 0.000 0.464 42 L N 2.180 123.534 121.223 0.218 0.000 2.046 42 L HA -0.185 4.155 4.340 0.000 0.000 0.208 42 L C 2.186 179.087 176.870 0.053 0.000 1.077 42 L CA 1.826 56.738 54.840 0.119 0.000 0.747 42 L CB -0.399 41.714 42.059 0.090 0.000 0.896 42 L HN 0.213 nan 8.230 nan 0.000 0.432 43 K N -1.813 118.622 120.400 0.058 0.000 2.574 43 K HA -0.083 4.237 4.320 0.000 0.000 0.193 43 K C 0.478 177.097 176.600 0.033 0.000 1.035 43 K CA 1.043 57.349 56.287 0.033 0.000 0.982 43 K CB -0.226 32.291 32.500 0.029 0.000 0.795 43 K HN 0.292 nan 8.250 nan 0.000 0.491 44 D N 1.211 121.644 120.400 0.056 0.000 2.349 44 D HA 0.098 4.738 4.640 0.000 0.000 0.214 44 D C 1.587 177.910 176.300 0.037 0.000 1.063 44 D CA 0.427 54.459 54.000 0.054 0.000 0.847 44 D CB 0.352 41.202 40.800 0.083 0.000 0.933 44 D HN 0.533 nan 8.370 nan 0.000 0.513 45 I N -3.904 116.669 120.570 0.004 0.000 4.592 45 I HA 0.494 4.665 4.170 0.000 0.000 0.329 45 I C 0.530 176.610 176.117 -0.061 0.000 1.309 45 I CA -0.413 60.862 61.300 -0.041 0.000 1.243 45 I CB 0.785 38.707 38.000 -0.131 0.000 1.241 45 I HN -0.199 nan 8.210 nan 0.000 0.434 46 A N 1.342 124.130 122.820 -0.054 0.000 2.602 46 A HA 0.530 4.851 4.320 0.000 0.000 0.290 46 A C -1.568 175.994 177.584 -0.037 0.000 1.114 46 A CA -0.614 51.390 52.037 -0.056 0.000 0.683 46 A CB 1.124 20.076 19.000 -0.079 0.000 1.281 46 A HN 0.263 nan 8.150 nan 0.000 0.416 47 N N 0.739 119.414 118.700 -0.041 0.000 2.546 47 N HA 0.490 5.230 4.740 0.000 0.000 0.238 47 N C -1.253 174.233 175.510 -0.039 0.000 0.984 47 N CA -0.290 52.740 53.050 -0.033 0.000 0.935 47 N CB 0.746 39.213 38.487 -0.033 0.000 1.122 47 N HN 0.370 nan 8.380 nan 0.000 0.510 48 V N 3.894 123.792 119.914 -0.027 0.000 2.407 48 V HA 0.258 4.378 4.120 0.000 0.000 0.278 48 V C 0.096 176.180 176.094 -0.016 0.000 1.037 48 V CA -0.551 61.733 62.300 -0.026 0.000 0.900 48 V CB 0.854 32.669 31.823 -0.013 0.000 0.983 48 V HN 0.643 nan 8.190 nan 0.000 0.459 49 K N 3.376 123.764 120.400 -0.020 0.000 2.203 49 K HA 0.868 5.188 4.320 0.000 0.000 0.251 49 K C -0.173 176.431 176.600 0.008 0.000 0.944 49 K CA -0.562 55.721 56.287 -0.006 0.000 0.829 49 K CB 2.253 34.747 32.500 -0.010 0.000 1.125 49 K HN 0.713 nan 8.250 nan 0.000 0.430 50 G N 1.863 110.674 108.800 0.018 0.000 2.566 50 G HA2 0.457 4.417 3.960 0.000 0.000 0.311 50 G HA3 0.457 4.417 3.960 0.000 0.000 0.311 50 G C -1.455 173.466 174.900 0.034 0.000 1.322 50 G CA -0.690 44.428 45.100 0.029 0.000 0.969 50 G HN 0.655 nan 8.290 nan 0.000 0.490 51 E N 0.620 120.847 120.200 0.045 0.000 2.256 51 E HA 0.242 4.592 4.350 0.000 0.000 0.268 51 E C -1.030 175.595 176.600 0.041 0.000 0.877 51 E CA -0.868 55.558 56.400 0.042 0.000 0.757 51 E CB 2.701 32.432 29.700 0.053 0.000 1.183 51 E HN 0.394 nan 8.360 nan 0.000 0.418 52 Q N 2.462 122.280 119.800 0.030 0.000 2.344 52 Q HA 0.133 4.474 4.340 0.000 0.000 0.253 52 Q C -0.187 175.826 176.000 0.023 0.000 1.050 52 Q CA 0.130 55.947 55.803 0.024 0.000 0.912 52 Q CB 1.015 29.763 28.738 0.017 0.000 1.258 52 Q HN 0.502 nan 8.270 nan 0.000 0.443 53 V N 4.071 124.001 119.914 0.026 0.000 2.599 53 V HA 0.086 4.206 4.120 0.000 0.000 0.245 53 V C 0.542 176.643 176.094 0.012 0.000 1.046 53 V CA 1.172 63.486 62.300 0.022 0.000 1.065 53 V CB 0.362 32.202 31.823 0.029 0.000 0.703 53 V HN 0.707 nan 8.190 nan 0.000 0.464 54 V N -2.741 117.177 119.914 0.006 0.000 3.206 54 V HA 0.690 4.810 4.120 0.000 0.000 0.305 54 V C -1.422 174.664 176.094 -0.014 0.000 1.257 54 V CA -0.980 61.315 62.300 -0.008 0.000 1.057 54 V CB 2.293 34.105 31.823 -0.018 0.000 1.075 54 V HN 0.150 nan 8.190 nan 0.000 0.443 55 N N 1.498 120.185 118.700 -0.023 0.000 2.540 55 N HA 0.729 5.469 4.740 0.000 0.000 0.275 55 N C -1.123 174.363 175.510 -0.039 0.000 1.053 55 N CA -0.292 52.742 53.050 -0.026 0.000 0.876 55 N CB 1.180 39.657 38.487 -0.016 0.000 1.284 55 N HN 1.110 nan 8.380 nan 0.000 0.518 56 I N -0.981 119.555 120.570 -0.056 0.000 2.908 56 I HA 0.654 4.824 4.170 0.000 0.000 0.300 56 I C 0.237 176.305 176.117 -0.082 0.000 1.385 56 I CA -1.273 59.987 61.300 -0.066 0.000 1.004 56 I CB 1.709 39.660 38.000 -0.081 0.000 1.309 56 I HN 0.301 nan 8.210 nan 0.000 0.449 57 G N 1.642 110.402 108.800 -0.067 0.000 2.442 57 G HA2 0.322 4.282 3.960 0.000 0.000 0.249 57 G HA3 0.322 4.282 3.960 0.000 0.000 0.249 57 G C 0.919 175.765 174.900 -0.091 0.000 1.263 57 G CA 0.096 45.158 45.100 -0.064 0.000 0.846 57 G HN 1.006 nan 8.290 nan 0.000 0.555 58 S N 0.976 116.616 115.700 -0.099 0.000 2.447 58 S HA -0.188 4.283 4.470 0.000 0.000 0.233 58 S C 1.972 176.560 174.600 -0.020 0.000 1.006 58 S CA 1.311 59.445 58.200 -0.109 0.000 0.957 58 S CB -0.120 63.033 63.200 -0.078 0.000 0.773 58 S HN 0.758 nan 8.310 nan 0.000 0.507 59 Q N 1.500 121.292 119.800 -0.012 0.000 2.291 59 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 59 Q C 0.141 176.120 176.000 -0.035 0.000 0.976 59 Q CA 1.596 57.395 55.803 -0.007 0.000 0.875 59 Q CB -0.615 28.118 28.738 -0.008 0.000 0.927 59 Q HN 0.480 nan 8.270 nan 0.000 0.450 60 D N 0.463 120.828 120.400 -0.057 0.000 2.340 60 D HA 0.114 4.754 4.640 0.000 0.000 0.217 60 D C 0.268 176.496 176.300 -0.120 0.000 1.081 60 D CA -0.243 53.708 54.000 -0.081 0.000 0.842 60 D CB -0.105 40.651 40.800 -0.075 0.000 0.934 60 D HN 0.204 nan 8.370 nan 0.000 0.511 61 M N 2.166 121.695 119.600 -0.118 0.000 2.235 61 M HA 0.021 4.502 4.480 0.000 0.000 0.316 61 M C -0.008 176.100 176.300 -0.320 0.000 1.035 61 M CA 0.218 55.415 55.300 -0.171 0.000 1.084 61 M CB 0.077 32.658 32.600 -0.031 0.000 1.529 61 M HN 0.112 nan 8.290 nan 0.000 0.440 62 N N 0.654 119.056 118.700 -0.497 0.000 3.020 62 N HA 0.384 5.124 4.740 0.000 0.000 0.248 62 N C -0.587 174.430 175.510 -0.822 0.000 1.480 62 N CA -0.671 52.016 53.050 -0.604 0.000 0.874 62 N CB 0.251 38.536 38.487 -0.335 0.000 1.433 62 N HN 0.472 nan 8.380 nan 0.000 0.530 63 D N -0.319 119.685 120.400 -0.660 0.000 2.116 63 D HA -0.141 4.499 4.640 0.000 0.000 0.193 63 D C 0.957 177.087 176.300 -0.283 0.000 0.998 63 D CA 1.450 55.158 54.000 -0.486 0.000 0.836 63 D CB -0.288 40.356 40.800 -0.260 0.000 0.951 63 D HN 0.487 nan 8.370 nan 0.000 0.449 64 N N 0.116 118.686 118.700 -0.217 0.000 2.069 64 N HA -0.115 4.625 4.740 0.000 0.000 0.191 64 N C 2.022 177.478 175.510 -0.091 0.000 1.031 64 N CA 0.597 53.575 53.050 -0.120 0.000 0.852 64 N CB -0.548 37.878 38.487 -0.101 0.000 1.018 64 N HN 0.110 nan 8.380 nan 0.000 0.423 65 V N 0.091 119.926 119.914 -0.131 0.000 2.332 65 V HA -0.203 3.917 4.120 0.000 0.000 0.248 65 V C 2.060 178.191 176.094 0.061 0.000 1.055 65 V CA 1.209 63.479 62.300 -0.049 0.000 1.038 65 V CB -0.575 31.206 31.823 -0.070 0.000 0.651 65 V HN 0.325 nan 8.190 nan 0.000 0.450 66 W N -0.016 121.127 121.300 -0.261 0.000 2.355 66 W HA -0.027 4.633 4.660 0.000 0.000 0.309 66 W C 2.328 178.713 176.519 -0.223 0.000 1.206 66 W CA 0.691 57.758 57.345 -0.463 0.000 1.284 66 W CB -1.239 27.466 29.460 -1.258 0.000 1.145 66 W HN 0.212 nan 8.180 nan 0.000 0.502 67 L N -0.041 121.229 121.223 0.079 0.000 2.017 67 L HA -0.235 4.105 4.340 0.000 0.000 0.208 67 L C 2.732 179.670 176.870 0.112 0.000 1.073 67 L CA 2.170 57.103 54.840 0.154 0.000 0.745 67 L CB -1.467 40.647 42.059 0.092 0.000 0.894 67 L HN 0.060 nan 8.230 nan 0.000 0.432 68 T N -1.501 113.091 114.554 0.063 0.000 2.867 68 T HA -0.157 4.193 4.350 0.000 0.000 0.268 68 T C 1.864 176.591 174.700 0.046 0.000 1.057 68 T CA 0.981 63.107 62.100 0.043 0.000 1.136 68 T CB -0.243 68.638 68.868 0.021 0.000 0.874 68 T HN 0.215 nan 8.240 nan 0.000 0.466 69 L N 0.667 121.933 121.223 0.071 0.000 2.027 69 L HA 0.099 4.439 4.340 0.000 0.000 0.206 69 L C 3.379 180.253 176.870 0.006 0.000 1.074 69 L CA 1.253 56.117 54.840 0.041 0.000 0.745 69 L CB -0.841 41.266 42.059 0.080 0.000 0.898 69 L HN 0.415 nan 8.230 nan 0.000 0.433 70 A N 0.230 123.103 122.820 0.088 0.000 1.908 70 A HA -0.264 4.056 4.320 0.000 0.000 0.218 70 A C 2.278 179.849 177.584 -0.021 0.000 1.181 70 A CA 1.986 54.045 52.037 0.037 0.000 0.627 70 A CB -0.407 18.676 19.000 0.138 0.000 0.818 70 A HN 0.338 nan 8.150 nan 0.000 0.445 71 K N -0.590 119.819 120.400 0.015 0.000 2.057 71 K HA -0.163 4.158 4.320 0.000 0.000 0.207 71 K C 2.199 178.784 176.600 -0.025 0.000 1.049 71 K CA 1.615 57.902 56.287 -0.000 0.000 0.931 71 K CB -0.124 32.388 32.500 0.020 0.000 0.714 71 K HN 0.384 nan 8.250 nan 0.000 0.440 72 K N 1.679 122.059 120.400 -0.034 0.000 1.985 72 K HA -0.100 4.220 4.320 0.000 0.000 0.210 72 K C 1.795 178.327 176.600 -0.113 0.000 1.047 72 K CA 1.387 57.648 56.287 -0.044 0.000 0.932 72 K CB -0.346 32.134 32.500 -0.033 0.000 0.716 72 K HN 0.032 nan 8.250 nan 0.000 0.439 73 I N 1.231 121.636 120.570 -0.274 0.000 2.248 73 I HA -0.330 3.840 4.170 0.000 0.000 0.248 73 I C 1.714 177.697 176.117 -0.224 0.000 1.107 73 I CA 1.244 62.209 61.300 -0.559 0.000 1.373 73 I CB -0.373 37.234 38.000 -0.655 0.000 1.055 73 I HN 0.285 nan 8.210 nan 0.000 0.418 74 N N -0.091 118.538 118.700 -0.118 0.000 2.300 74 N HA -0.085 4.655 4.740 0.000 0.000 0.179 74 N C 1.841 177.353 175.510 0.003 0.000 1.016 74 N CA 1.421 54.444 53.050 -0.046 0.000 0.876 74 N CB -0.325 38.135 38.487 -0.044 0.000 0.979 74 N HN 0.303 nan 8.380 nan 0.000 0.432 75 T N 0.802 115.361 114.554 0.008 0.000 2.812 75 T HA -0.038 4.312 4.350 0.000 0.000 0.264 75 T C 0.678 175.417 174.700 0.065 0.000 1.042 75 T CA 1.002 63.120 62.100 0.030 0.000 1.140 75 T CB -0.070 68.813 68.868 0.025 0.000 0.870 75 T HN 0.136 nan 8.240 nan 0.000 0.445 76 D N 0.162 120.630 120.400 0.114 0.000 2.339 76 D HA 0.136 4.776 4.640 0.000 0.000 0.217 76 D C 1.772 178.232 176.300 0.268 0.000 1.050 76 D CA -0.115 53.997 54.000 0.188 0.000 0.856 76 D CB -0.630 40.321 40.800 0.252 0.000 0.922 76 D HN 0.279 nan 8.370 nan 0.000 0.518 77 c N 0.991 119.744 118.600 0.254 0.000 2.385 77 c HA -0.203 4.367 4.570 0.000 0.000 0.275 77 c C 1.466 175.615 174.090 0.098 0.000 1.199 77 c CA 1.136 57.614 56.329 0.248 0.000 1.782 77 c CB -0.467 42.133 42.510 0.149 0.000 2.068 77 c HN 0.231 nan 8.230 nan 0.000 0.471 78 D N -0.356 120.080 120.400 0.060 0.000 2.319 78 D HA 0.048 4.688 4.640 0.000 0.000 0.230 78 D C 1.627 177.926 176.300 -0.002 0.000 1.094 78 D CA 0.458 54.467 54.000 0.017 0.000 0.856 78 D CB -0.295 40.514 40.800 0.015 0.000 0.915 78 D HN 0.632 nan 8.370 nan 0.000 0.517 79 K N -0.390 120.009 120.400 -0.002 0.000 2.358 79 K HA 0.108 4.428 4.320 0.000 0.000 0.197 79 K C 0.528 177.082 176.600 -0.077 0.000 1.025 79 K CA 0.149 56.423 56.287 -0.022 0.000 1.104 79 K CB 1.096 33.600 32.500 0.006 0.000 0.855 79 K HN -0.077 nan 8.250 nan 0.000 0.531 80 T N -0.766 113.711 114.554 -0.128 0.000 2.786 80 T HA 0.089 4.440 4.350 0.000 0.000 0.316 80 T C -0.911 173.657 174.700 -0.220 0.000 1.503 80 T CA -0.630 61.343 62.100 -0.213 0.000 1.019 80 T CB 1.541 70.182 68.868 -0.378 0.000 1.415 80 T HN -0.136 nan 8.240 nan 0.000 0.496 81 D N 0.583 120.860 120.400 -0.206 0.000 2.305 81 D HA 0.304 4.944 4.640 0.000 0.000 0.206 81 D C 0.925 177.107 176.300 -0.197 0.000 0.974 81 D CA 0.968 54.873 54.000 -0.159 0.000 0.871 81 D CB 0.474 41.207 40.800 -0.111 0.000 0.947 81 D HN 0.795 nan 8.370 nan 0.000 0.516 82 G N -0.616 107.986 108.800 -0.330 0.000 2.523 82 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 82 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 82 G C -1.863 172.733 174.900 -0.506 0.000 1.450 82 G CA -0.859 44.051 45.100 -0.316 0.000 0.790 82 G HN -0.073 nan 8.290 nan 0.000 0.496 83 F N -0.431 119.498 119.950 -0.035 0.000 2.532 83 F HA 0.716 5.243 4.527 0.000 0.000 0.321 83 F C 0.098 175.876 175.800 -0.037 0.000 1.089 83 F CA -0.890 57.091 58.000 -0.031 0.000 0.926 83 F CB 2.787 41.770 39.000 -0.029 0.000 1.168 83 F HN 0.292 nan 8.300 nan 0.000 0.459 84 V N 4.380 124.394 119.914 0.166 0.000 2.588 84 V HA 0.495 4.615 4.120 0.000 0.000 0.304 84 V C -0.437 175.712 176.094 0.091 0.000 1.042 84 V CA -0.752 61.596 62.300 0.081 0.000 0.877 84 V CB 2.140 33.980 31.823 0.028 0.000 0.996 84 V HN 0.535 nan 8.190 nan 0.000 0.425 85 I N 4.012 124.615 120.570 0.055 0.000 2.389 85 I HA 0.402 4.572 4.170 0.000 0.000 0.288 85 I C 0.346 176.501 176.117 0.063 0.000 0.999 85 I CA -0.405 60.932 61.300 0.061 0.000 1.129 85 I CB 2.216 40.240 38.000 0.040 0.000 1.288 85 I HN 0.683 nan 8.210 nan 0.000 0.444 86 T N 2.205 116.807 114.554 0.080 0.000 2.817 86 T HA 0.420 4.771 4.350 0.000 0.000 0.293 86 T C -0.469 174.321 174.700 0.150 0.000 0.964 86 T CA -0.460 61.692 62.100 0.086 0.000 1.085 86 T CB 1.188 70.093 68.868 0.061 0.000 0.921 86 T HN 0.586 nan 8.240 nan 0.000 0.502 87 H N 0.817 119.894 119.070 0.011 0.000 3.079 87 H HA 0.425 4.981 4.556 0.000 0.000 0.356 87 H C 0.218 175.565 175.328 0.032 0.000 1.221 87 H CA -0.401 55.661 56.048 0.024 0.000 1.185 87 H CB 1.714 31.488 29.762 0.021 0.000 1.882 87 H HN 1.022 nan 8.280 nan 0.000 0.543 88 G N 0.656 109.486 108.800 0.051 0.000 2.614 88 G HA2 0.125 4.085 3.960 0.000 0.000 0.239 88 G HA3 0.125 4.085 3.960 0.000 0.000 0.239 88 G C 1.153 176.241 174.900 0.314 0.000 1.240 88 G CA 0.350 45.528 45.100 0.130 0.000 0.842 88 G HN 0.686 nan 8.290 nan 0.000 0.584 89 T N -1.583 113.128 114.554 0.262 0.000 2.985 89 T HA -0.074 4.276 4.350 0.000 0.000 0.266 89 T C 1.861 176.788 174.700 0.378 0.000 1.076 89 T CA 1.427 63.764 62.100 0.394 0.000 1.135 89 T CB -0.068 69.057 68.868 0.428 0.000 0.890 89 T HN 0.594 nan 8.240 nan 0.000 0.480 90 E N 2.696 123.036 120.200 0.234 0.000 2.058 90 E HA -0.161 4.189 4.350 0.000 0.000 0.194 90 E C 1.922 178.650 176.600 0.214 0.000 0.997 90 E CA 2.000 58.504 56.400 0.173 0.000 0.801 90 E CB -1.243 28.517 29.700 0.100 0.000 0.746 90 E HN 0.787 nan 8.360 nan 0.000 0.450 91 T N -2.881 111.841 114.554 0.280 0.000 3.182 91 T HA 0.328 4.679 4.350 0.000 0.000 0.277 91 T C 1.492 176.402 174.700 0.349 0.000 1.013 91 T CA 0.130 62.418 62.100 0.313 0.000 0.900 91 T CB -0.079 68.972 68.868 0.306 0.000 1.098 91 T HN 0.046 nan 8.240 nan 0.000 0.543 92 M N 2.467 122.243 119.600 0.293 0.000 2.144 92 M HA -0.187 4.293 4.480 0.000 0.000 0.260 92 M C 2.270 178.540 176.300 -0.051 0.000 1.067 92 M CA 2.266 57.515 55.300 -0.084 0.000 1.095 92 M CB -0.238 32.303 32.600 -0.099 0.000 1.365 92 M HN 0.523 nan 8.290 nan 0.000 0.406 93 E N -0.696 119.590 120.200 0.143 0.000 2.347 93 E HA -0.198 4.152 4.350 0.000 0.000 0.196 93 E C 1.320 177.992 176.600 0.120 0.000 1.008 93 E CA 1.312 57.792 56.400 0.135 0.000 0.852 93 E CB -0.290 29.541 29.700 0.218 0.000 0.783 93 E HN 0.706 nan 8.360 nan 0.000 0.505 94 E N 0.765 121.069 120.200 0.172 0.000 2.057 94 E HA -0.038 4.312 4.350 0.000 0.000 0.190 94 E C 2.063 178.632 176.600 -0.051 0.000 0.969 94 E CA 1.308 57.836 56.400 0.215 0.000 0.812 94 E CB 0.003 29.987 29.700 0.474 0.000 0.777 94 E HN 0.164 nan 8.360 nan 0.000 0.455 95 T N 1.490 116.046 114.554 0.005 0.000 2.665 95 T HA -0.252 4.098 4.350 0.000 0.000 0.268 95 T C 2.050 176.568 174.700 -0.303 0.000 1.035 95 T CA 1.520 63.428 62.100 -0.319 0.000 1.151 95 T CB -0.381 68.461 68.868 -0.045 0.000 0.862 95 T HN 0.254 nan 8.240 nan 0.000 0.438 96 A N 0.365 123.073 122.820 -0.188 0.000 1.940 96 A HA -0.149 4.171 4.320 0.000 0.000 0.219 96 A C 2.134 179.684 177.584 -0.057 0.000 1.176 96 A CA 1.735 53.693 52.037 -0.131 0.000 0.631 96 A CB -0.911 18.027 19.000 -0.104 0.000 0.814 96 A HN 0.591 nan 8.150 nan 0.000 0.446 97 Y N -1.127 119.067 120.300 -0.176 0.000 2.286 97 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 97 Y C 1.901 177.666 175.900 -0.225 0.000 1.124 97 Y CA 0.788 58.798 58.100 -0.150 0.000 1.178 97 Y CB -0.772 37.634 38.460 -0.091 0.000 1.010 97 Y HN 0.345 nan 8.280 nan 0.000 0.536 98 F N 0.335 119.927 119.950 -0.597 0.000 2.091 98 F HA -0.277 4.250 4.527 0.000 0.000 0.299 98 F C 1.915 177.409 175.800 -0.509 0.000 1.103 98 F CA 2.032 59.576 58.000 -0.761 0.000 1.228 98 F CB -0.530 37.686 39.000 -1.306 0.000 0.984 98 F HN 0.018 nan 8.300 nan 0.000 0.477 99 L N -0.240 120.803 121.223 -0.299 0.000 2.141 99 L HA -0.178 4.162 4.340 0.000 0.000 0.209 99 L C 2.083 178.785 176.870 -0.280 0.000 1.094 99 L CA 1.510 56.194 54.840 -0.260 0.000 0.763 99 L CB -0.881 41.089 42.059 -0.149 0.000 0.908 99 L HN 0.133 nan 8.230 nan 0.000 0.437 100 D N 0.476 120.737 120.400 -0.231 0.000 2.182 100 D HA -0.173 4.468 4.640 0.000 0.000 0.201 100 D C 2.139 178.332 176.300 -0.179 0.000 0.986 100 D CA 1.217 55.121 54.000 -0.160 0.000 0.847 100 D CB 0.086 40.892 40.800 0.010 0.000 0.942 100 D HN 0.244 nan 8.370 nan 0.000 0.467 101 L N -0.850 120.166 121.223 -0.345 0.000 2.446 101 L HA 0.098 4.439 4.340 0.000 0.000 0.219 101 L C 1.970 178.683 176.870 -0.262 0.000 1.116 101 L CA 1.223 55.888 54.840 -0.293 0.000 0.844 101 L CB -0.022 41.737 42.059 -0.500 0.000 0.970 101 L HN 0.156 nan 8.230 nan 0.000 0.457 102 T N -5.068 109.239 114.554 -0.412 0.000 2.955 102 T HA 0.190 4.540 4.350 0.000 0.000 0.251 102 T C 0.666 175.231 174.700 -0.224 0.000 1.002 102 T CA -0.154 61.729 62.100 -0.361 0.000 0.970 102 T CB -0.021 68.456 68.868 -0.652 0.000 1.091 102 T HN -0.126 nan 8.240 nan 0.000 0.495 103 V N 3.021 122.807 119.914 -0.212 0.000 2.637 103 V HA 0.247 4.367 4.120 0.000 0.000 0.296 103 V C 0.829 176.853 176.094 -0.117 0.000 1.046 103 V CA -0.051 62.155 62.300 -0.157 0.000 1.066 103 V CB 1.032 32.755 31.823 -0.168 0.000 0.968 103 V HN 0.351 nan 8.190 nan 0.000 0.483 104 K N 2.036 122.385 120.400 -0.085 0.000 2.387 104 K HA 0.193 4.513 4.320 0.000 0.000 0.203 104 K C 0.053 176.632 176.600 -0.035 0.000 1.030 104 K CA 0.012 56.264 56.287 -0.058 0.000 1.099 104 K CB 0.589 33.060 32.500 -0.048 0.000 0.863 104 K HN 0.604 nan 8.250 nan 0.000 0.529 105 c N 3.172 121.754 118.600 -0.030 0.000 2.256 105 c HA 0.209 4.779 4.570 0.000 0.000 0.333 105 c C 1.071 175.158 174.090 -0.004 0.000 1.183 105 c CA -0.527 55.810 56.329 0.013 0.000 1.692 105 c CB -0.776 41.778 42.510 0.075 0.000 2.274 105 c HN 0.339 nan 8.230 nan 0.000 0.509 106 D N 2.750 123.145 120.400 -0.010 0.000 2.392 106 D HA -0.023 4.617 4.640 0.000 0.000 0.228 106 D C 0.883 177.172 176.300 -0.019 0.000 1.003 106 D CA 0.850 54.835 54.000 -0.026 0.000 0.917 106 D CB 0.174 40.961 40.800 -0.021 0.000 0.890 106 D HN 0.674 nan 8.370 nan 0.000 0.532 107 K N 1.219 121.626 120.400 0.013 0.000 2.276 107 K HA 0.174 4.494 4.320 0.000 0.000 0.259 107 K C -2.414 174.203 176.600 0.028 0.000 1.001 107 K CA -1.471 54.826 56.287 0.016 0.000 0.927 107 K CB 0.029 32.546 32.500 0.028 0.000 0.969 107 K HN -0.118 nan 8.250 nan 0.000 0.490 108 P HA -0.021 nan 4.420 nan 0.000 0.263 108 P C -0.988 176.359 177.300 0.077 0.000 1.195 108 P CA 0.051 63.158 63.100 0.011 0.000 0.762 108 P CB 0.464 32.164 31.700 -0.001 0.000 0.799 109 V N 5.427 125.371 119.914 0.049 0.000 2.407 109 V HA 0.287 4.407 4.120 0.000 0.000 0.291 109 V C 0.002 176.099 176.094 0.005 0.000 1.018 109 V CA -0.546 61.799 62.300 0.074 0.000 0.842 109 V CB 2.048 33.868 31.823 -0.006 0.000 0.996 109 V HN 0.200 nan 8.190 nan 0.000 0.426 110 V N 6.239 126.164 119.914 0.018 0.000 2.444 110 V HA 0.517 4.637 4.120 0.000 0.000 0.294 110 V C -0.003 176.067 176.094 -0.039 0.000 1.022 110 V CA -0.450 61.836 62.300 -0.024 0.000 0.850 110 V CB 1.761 33.570 31.823 -0.023 0.000 0.992 110 V HN 0.803 nan 8.190 nan 0.000 0.426 111 M N 4.555 124.105 119.600 -0.083 0.000 2.409 111 M HA 0.784 5.264 4.480 0.000 0.000 0.329 111 M C -0.799 175.427 176.300 -0.124 0.000 1.180 111 M CA -0.782 54.456 55.300 -0.104 0.000 1.053 111 M CB 2.161 34.658 32.600 -0.172 0.000 1.586 111 M HN 0.471 nan 8.290 nan 0.000 0.461 112 V N 0.869 120.728 119.914 -0.092 0.000 3.077 112 V HA 0.929 5.049 4.120 0.000 0.000 0.299 112 V C -1.038 175.033 176.094 -0.038 0.000 1.276 112 V CA -0.104 62.140 62.300 -0.094 0.000 0.993 112 V CB 2.288 34.075 31.823 -0.060 0.000 1.076 112 V HN 1.000 nan 8.190 nan 0.000 0.434 113 G N 2.964 111.739 108.800 -0.041 0.000 2.870 113 G HA2 1.011 4.971 3.960 0.000 0.000 0.299 113 G HA3 1.011 4.971 3.960 0.000 0.000 0.299 113 G C -1.095 173.841 174.900 0.061 0.000 1.324 113 G CA -0.238 44.883 45.100 0.035 0.000 0.808 113 G HN 1.768 nan 8.290 nan 0.000 0.535 114 A N -0.757 122.122 122.820 0.099 0.000 2.488 114 A HA 0.611 4.932 4.320 0.000 0.000 0.298 114 A C 0.161 177.817 177.584 0.121 0.000 1.044 114 A CA -0.503 51.596 52.037 0.104 0.000 0.693 114 A CB 1.687 20.735 19.000 0.081 0.000 1.272 114 A HN 0.462 nan 8.150 nan 0.000 0.402 115 M N 0.709 120.383 119.600 0.123 0.000 2.502 115 M HA 0.178 4.659 4.480 0.000 0.000 0.243 115 M C 0.512 176.855 176.300 0.073 0.000 1.130 115 M CA 0.943 56.306 55.300 0.106 0.000 1.055 115 M CB -0.755 31.905 32.600 0.101 0.000 1.457 115 M HN 0.674 nan 8.290 nan 0.000 0.488 116 R N 0.079 120.620 120.500 0.069 0.000 2.686 116 R HA 0.463 4.803 4.340 0.000 0.000 0.286 116 R C -2.504 173.826 176.300 0.049 0.000 0.969 116 R CA -1.717 54.415 56.100 0.052 0.000 0.898 116 R CB 1.395 31.725 30.300 0.050 0.000 1.183 116 R HN -0.110 nan 8.270 nan 0.000 0.456 117 P HA -0.051 nan 4.420 nan 0.000 0.267 117 P C 0.455 177.776 177.300 0.036 0.000 1.200 117 P CA 0.105 63.225 63.100 0.035 0.000 0.772 117 P CB 0.726 32.441 31.700 0.026 0.000 0.855 118 S N 0.422 116.143 115.700 0.036 0.000 2.440 118 S HA -0.157 4.314 4.470 0.000 0.000 0.238 118 S C 1.321 175.939 174.600 0.030 0.000 1.010 118 S CA 1.707 59.929 58.200 0.037 0.000 0.972 118 S CB -1.429 61.792 63.200 0.035 0.000 0.774 118 S HN 0.621 nan 8.310 nan 0.000 0.501 119 T N 0.022 114.591 114.554 0.025 0.000 3.122 119 T HA 0.300 4.650 4.350 0.000 0.000 0.250 119 T C 0.669 175.380 174.700 0.018 0.000 1.067 119 T CA 0.011 62.123 62.100 0.020 0.000 0.966 119 T CB -0.276 68.602 68.868 0.016 0.000 1.002 119 T HN 0.511 nan 8.240 nan 0.000 0.542 120 S N 2.368 118.081 115.700 0.022 0.000 2.632 120 S HA 0.615 5.085 4.470 0.000 0.000 0.271 120 S C 0.532 175.144 174.600 0.019 0.000 1.260 120 S CA -1.190 57.022 58.200 0.020 0.000 1.010 120 S CB 0.485 63.699 63.200 0.023 0.000 0.965 120 S HN 0.528 nan 8.310 nan 0.000 0.534 121 M N 0.818 120.427 119.600 0.015 0.000 2.245 121 M HA 0.291 4.771 4.480 0.000 0.000 0.344 121 M C 0.121 176.431 176.300 0.018 0.000 1.170 121 M CA 0.147 55.455 55.300 0.013 0.000 1.135 121 M CB -0.355 32.250 32.600 0.009 0.000 1.574 121 M HN 0.789 nan 8.290 nan 0.000 0.452 122 S N 0.192 115.901 115.700 0.015 0.000 3.641 122 S HA -0.117 4.354 4.470 0.000 0.000 0.346 122 S C 0.432 175.053 174.600 0.035 0.000 1.074 122 S CA 0.548 58.760 58.200 0.020 0.000 1.026 122 S CB -1.916 61.294 63.200 0.018 0.000 0.908 122 S HN 1.153 nan 8.310 nan 0.000 0.479 123 A N 1.472 124.314 122.820 0.037 0.000 2.584 123 A HA 0.229 4.550 4.320 0.000 0.000 0.239 123 A C 1.346 178.973 177.584 0.071 0.000 1.043 123 A CA 0.613 52.679 52.037 0.050 0.000 0.756 123 A CB 0.225 19.252 19.000 0.045 0.000 0.963 123 A HN 0.611 nan 8.150 nan 0.000 0.511 124 D N 2.965 123.416 120.400 0.084 0.000 2.305 124 D HA -0.032 4.609 4.640 0.000 0.000 0.206 124 D C 1.597 177.970 176.300 0.122 0.000 0.974 124 D CA 1.024 55.092 54.000 0.113 0.000 0.871 124 D CB -0.889 39.977 40.800 0.111 0.000 0.947 124 D HN 0.576 nan 8.370 nan 0.000 0.516 125 G N 2.222 111.080 108.800 0.097 0.000 2.574 125 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 125 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 125 G C -0.584 174.383 174.900 0.111 0.000 1.173 125 G CA 1.114 46.268 45.100 0.090 0.000 0.772 125 G HN 0.345 nan 8.290 nan 0.000 0.585 126 P HA -0.145 nan 4.420 nan 0.000 0.213 126 P C 1.621 179.065 177.300 0.240 0.000 1.170 126 P CA 0.891 64.081 63.100 0.150 0.000 0.902 126 P CB -0.183 31.587 31.700 0.117 0.000 0.789 127 F N 0.012 119.995 119.950 0.055 0.000 2.325 127 F HA -0.048 4.479 4.527 0.000 0.000 0.299 127 F C 1.719 177.587 175.800 0.113 0.000 1.090 127 F CA 0.953 58.995 58.000 0.070 0.000 1.392 127 F CB -0.919 38.091 39.000 0.017 0.000 1.053 127 F HN -0.179 nan 8.300 nan 0.000 0.521 128 N N 0.659 119.399 118.700 0.067 0.000 2.084 128 N HA -0.182 4.559 4.740 0.000 0.000 0.190 128 N C 2.272 177.760 175.510 -0.037 0.000 1.030 128 N CA 1.203 54.226 53.050 -0.044 0.000 0.849 128 N CB -0.747 37.748 38.487 0.013 0.000 1.012 128 N HN 0.336 nan 8.380 nan 0.000 0.423 129 L N -0.271 120.977 121.223 0.041 0.000 2.017 129 L HA -0.224 4.116 4.340 0.000 0.000 0.208 129 L C 2.218 179.111 176.870 0.039 0.000 1.073 129 L CA 1.449 56.314 54.840 0.042 0.000 0.745 129 L CB -0.446 41.660 42.059 0.078 0.000 0.894 129 L HN 0.171 nan 8.230 nan 0.000 0.432 130 Y N 1.196 121.490 120.300 -0.010 0.000 2.081 130 Y HA -0.363 4.187 4.550 0.000 0.000 0.280 130 Y C 2.299 178.146 175.900 -0.088 0.000 1.163 130 Y CA 2.588 60.689 58.100 0.001 0.000 1.135 130 Y CB -0.434 38.101 38.460 0.126 0.000 0.970 130 Y HN 0.308 nan 8.280 nan 0.000 0.498 131 N N -0.430 118.229 118.700 -0.068 0.000 2.309 131 N HA -0.133 4.607 4.740 0.000 0.000 0.182 131 N C 1.819 177.224 175.510 -0.174 0.000 1.018 131 N CA 0.583 53.513 53.050 -0.199 0.000 0.876 131 N CB -0.233 38.025 38.487 -0.382 0.000 0.972 131 N HN 0.479 nan 8.380 nan 0.000 0.434 132 A N 0.433 123.171 122.820 -0.136 0.000 1.929 132 A HA -0.028 4.293 4.320 0.000 0.000 0.216 132 A C 2.291 179.810 177.584 -0.107 0.000 1.176 132 A CA 0.854 52.828 52.037 -0.104 0.000 0.628 132 A CB -0.434 18.523 19.000 -0.072 0.000 0.816 132 A HN 0.080 nan 8.150 nan 0.000 0.444 133 V N -0.369 119.461 119.914 -0.141 0.000 2.427 133 V HA -0.189 3.932 4.120 0.000 0.000 0.248 133 V C 2.542 178.518 176.094 -0.197 0.000 1.051 133 V CA 1.745 63.949 62.300 -0.160 0.000 1.048 133 V CB -0.700 31.014 31.823 -0.181 0.000 0.666 133 V HN 0.346 nan 8.190 nan 0.000 0.456 134 V N 0.233 119.983 119.914 -0.272 0.000 2.332 134 V HA -0.297 3.823 4.120 0.000 0.000 0.248 134 V C 2.585 178.611 176.094 -0.115 0.000 1.055 134 V CA 2.766 64.935 62.300 -0.218 0.000 1.038 134 V CB -1.010 30.689 31.823 -0.207 0.000 0.651 134 V HN 0.622 nan 8.190 nan 0.000 0.450 135 T N 0.280 114.775 114.554 -0.098 0.000 2.777 135 T HA -0.105 4.246 4.350 0.000 0.000 0.266 135 T C 2.027 176.718 174.700 -0.014 0.000 1.040 135 T CA 1.476 63.552 62.100 -0.039 0.000 1.141 135 T CB -0.433 68.413 68.868 -0.038 0.000 0.868 135 T HN 0.563 nan 8.240 nan 0.000 0.444 136 A N 1.120 123.915 122.820 -0.041 0.000 2.019 136 A HA 0.236 4.556 4.320 0.000 0.000 0.219 136 A C 2.418 179.975 177.584 -0.044 0.000 1.164 136 A CA 1.610 53.627 52.037 -0.033 0.000 0.644 136 A CB -0.680 18.294 19.000 -0.043 0.000 0.805 136 A HN 0.507 nan 8.150 nan 0.000 0.449 137 A N -1.011 121.776 122.820 -0.055 0.000 2.147 137 A HA 0.141 4.462 4.320 0.000 0.000 0.211 137 A C 0.827 178.394 177.584 -0.029 0.000 1.160 137 A CA 0.447 52.450 52.037 -0.055 0.000 0.781 137 A CB -0.090 18.864 19.000 -0.076 0.000 0.842 137 A HN 0.381 nan 8.150 nan 0.000 0.475 138 D N 0.342 120.739 120.400 -0.005 0.000 2.317 138 D HA 0.133 4.774 4.640 0.000 0.000 0.252 138 D C 0.702 177.023 176.300 0.035 0.000 1.174 138 D CA -0.149 53.868 54.000 0.028 0.000 0.866 138 D CB 0.827 41.668 40.800 0.067 0.000 1.127 138 D HN -0.064 nan 8.370 nan 0.000 0.467 139 K N 2.927 123.340 120.400 0.022 0.000 2.211 139 K HA -0.115 4.205 4.320 0.000 0.000 0.204 139 K C 1.480 178.088 176.600 0.013 0.000 1.047 139 K CA 0.831 57.123 56.287 0.009 0.000 0.935 139 K CB -0.252 32.250 32.500 0.004 0.000 0.728 139 K HN 0.513 nan 8.250 nan 0.000 0.452 140 A N 0.612 123.467 122.820 0.058 0.000 2.168 140 A HA -0.037 4.283 4.320 0.000 0.000 0.215 140 A C 2.103 179.645 177.584 -0.071 0.000 1.152 140 A CA 1.145 53.212 52.037 0.051 0.000 0.716 140 A CB -0.191 18.918 19.000 0.181 0.000 0.794 140 A HN 0.158 nan 8.150 nan 0.000 0.465 141 S N -0.157 115.558 115.700 0.025 0.000 2.522 141 S HA 0.327 4.797 4.470 0.000 0.000 0.227 141 S C 1.135 175.659 174.600 -0.127 0.000 0.986 141 S CA 0.336 58.501 58.200 -0.058 0.000 0.929 141 S CB -0.317 62.953 63.200 0.117 0.000 0.769 141 S HN 0.738 nan 8.310 nan 0.000 0.529 142 A N 1.559 124.324 122.820 -0.090 0.000 2.425 142 A HA 0.440 4.760 4.320 0.000 0.000 0.242 142 A C 0.712 178.235 177.584 -0.101 0.000 1.077 142 A CA -0.219 51.772 52.037 -0.077 0.000 0.781 142 A CB -0.339 18.632 19.000 -0.049 0.000 1.020 142 A HN 0.512 nan 8.150 nan 0.000 0.494 143 N N -0.901 117.751 118.700 -0.079 0.000 2.776 143 N HA -0.160 4.580 4.740 0.000 0.000 0.249 143 N C 0.296 175.777 175.510 -0.048 0.000 1.111 143 N CA 1.043 54.058 53.050 -0.058 0.000 0.711 143 N CB -0.669 37.792 38.487 -0.043 0.000 1.065 143 N HN 0.716 nan 8.380 nan 0.000 0.556 144 R N -0.130 120.310 120.500 -0.099 0.000 2.572 144 R HA 0.303 4.643 4.340 0.000 0.000 0.370 144 R C 1.021 177.213 176.300 -0.180 0.000 1.005 144 R CA 0.243 56.303 56.100 -0.066 0.000 1.146 144 R CB 0.980 31.182 30.300 -0.163 0.000 1.390 144 R HN 0.299 nan 8.270 nan 0.000 0.553 145 G N 1.038 109.562 108.800 -0.460 0.000 2.796 145 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 145 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 145 G C -0.230 174.470 174.900 -0.333 0.000 1.381 145 G CA -0.645 43.987 45.100 -0.780 0.000 0.867 145 G HN 0.015 nan 8.290 nan 0.000 0.552 146 V N 0.813 120.564 119.914 -0.273 0.000 2.585 146 V HA 0.424 4.544 4.120 0.000 0.000 0.296 146 V C 1.130 177.163 176.094 -0.101 0.000 1.035 146 V CA 0.424 62.633 62.300 -0.152 0.000 1.084 146 V CB 0.662 32.402 31.823 -0.139 0.000 0.953 146 V HN 0.646 nan 8.190 nan 0.000 0.483 147 L N 4.941 126.116 121.223 -0.080 0.000 2.333 147 L HA 0.696 5.036 4.340 0.000 0.000 0.269 147 L C -0.598 176.221 176.870 -0.085 0.000 1.010 147 L CA -0.903 53.901 54.840 -0.060 0.000 0.818 147 L CB 2.130 44.169 42.059 -0.032 0.000 1.306 147 L HN 0.294 nan 8.230 nan 0.000 0.430 148 V N 2.287 122.142 119.914 -0.098 0.000 2.448 148 V HA 0.432 4.552 4.120 0.000 0.000 0.295 148 V C -0.347 175.663 176.094 -0.141 0.000 1.025 148 V CA -0.592 61.612 62.300 -0.160 0.000 0.859 148 V CB 2.214 33.902 31.823 -0.225 0.000 0.988 148 V HN 0.408 nan 8.190 nan 0.000 0.431 149 V N 6.578 126.402 119.914 -0.150 0.000 2.378 149 V HA 0.674 4.794 4.120 0.000 0.000 0.288 149 V C -0.214 175.799 176.094 -0.135 0.000 1.016 149 V CA -0.295 61.928 62.300 -0.128 0.000 0.840 149 V CB 1.497 33.251 31.823 -0.115 0.000 0.994 149 V HN 0.764 nan 8.190 nan 0.000 0.431 150 M N 3.252 122.793 119.600 -0.097 0.000 2.471 150 M HA 0.418 4.899 4.480 0.000 0.000 0.284 150 M C -0.007 176.298 176.300 0.008 0.000 1.203 150 M CA -0.795 54.483 55.300 -0.037 0.000 0.915 150 M CB 1.413 34.022 32.600 0.016 0.000 1.734 150 M HN 0.662 nan 8.290 nan 0.000 0.485 151 N N 2.316 121.034 118.700 0.031 0.000 2.686 151 N HA -0.196 4.544 4.740 0.000 0.000 0.261 151 N C -0.749 174.781 175.510 0.033 0.000 1.001 151 N CA 1.576 54.662 53.050 0.059 0.000 0.764 151 N CB -0.824 37.726 38.487 0.105 0.000 0.898 151 N HN 0.759 nan 8.380 nan 0.000 0.544 152 D N -2.269 118.098 120.400 -0.055 0.000 3.012 152 D HA -0.174 4.467 4.640 0.000 0.000 0.222 152 D C -0.601 175.662 176.300 -0.063 0.000 1.167 152 D CA 1.823 55.773 54.000 -0.085 0.000 0.854 152 D CB -1.612 39.189 40.800 0.003 0.000 1.107 152 D HN 0.576 nan 8.370 nan 0.000 0.421 153 T N -0.742 113.765 114.554 -0.079 0.000 2.893 153 T HA 0.599 4.949 4.350 0.000 0.000 0.293 153 T C 0.033 174.633 174.700 -0.166 0.000 1.027 153 T CA -0.686 61.322 62.100 -0.153 0.000 0.988 153 T CB 2.719 71.532 68.868 -0.092 0.000 1.043 153 T HN -0.155 nan 8.240 nan 0.000 0.461 154 V N 4.239 124.022 119.914 -0.217 0.000 2.333 154 V HA 0.458 4.578 4.120 0.000 0.000 0.274 154 V C -0.408 175.633 176.094 -0.088 0.000 1.028 154 V CA -0.629 61.598 62.300 -0.122 0.000 0.851 154 V CB 0.450 32.229 31.823 -0.073 0.000 1.000 154 V HN 0.668 nan 8.190 nan 0.000 0.456 155 L N 5.031 126.219 121.223 -0.057 0.000 2.329 155 L HA 0.559 4.899 4.340 0.000 0.000 0.279 155 L C 0.230 177.093 176.870 -0.011 0.000 1.014 155 L CA -0.620 54.203 54.840 -0.029 0.000 0.814 155 L CB 1.873 43.923 42.059 -0.015 0.000 1.257 155 L HN 0.695 nan 8.230 nan 0.000 0.424 156 D N 1.967 122.373 120.400 0.011 0.000 2.304 156 D HA 0.037 4.677 4.640 0.000 0.000 0.250 156 D C 0.982 177.293 176.300 0.017 0.000 1.107 156 D CA -0.241 53.772 54.000 0.020 0.000 0.885 156 D CB 2.192 43.019 40.800 0.044 0.000 1.192 156 D HN 0.656 nan 8.370 nan 0.000 0.436 157 G N 2.716 111.526 108.800 0.017 0.000 2.462 157 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 157 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 157 G C 1.532 176.459 174.900 0.044 0.000 1.121 157 G CA 0.585 45.701 45.100 0.027 0.000 0.758 157 G HN 0.637 nan 8.290 nan 0.000 0.559 158 R N 0.017 120.537 120.500 0.032 0.000 2.056 158 R HA -0.048 4.292 4.340 0.000 0.000 0.227 158 R C 2.059 178.242 176.300 -0.195 0.000 1.149 158 R CA 1.714 57.702 56.100 -0.186 0.000 0.937 158 R CB -0.380 29.860 30.300 -0.100 0.000 0.835 158 R HN 0.255 nan 8.270 nan 0.000 0.430 159 D N 0.002 120.370 120.400 -0.053 0.000 2.317 159 D HA -0.041 4.599 4.640 0.000 0.000 0.211 159 D C 0.068 176.387 176.300 0.032 0.000 0.966 159 D CA 0.082 54.086 54.000 0.008 0.000 0.876 159 D CB 0.263 41.122 40.800 0.099 0.000 0.927 159 D HN -0.008 nan 8.370 nan 0.000 0.519 160 V N -0.059 119.879 119.914 0.040 0.000 2.740 160 V HA 0.381 4.501 4.120 0.000 0.000 0.303 160 V C 0.075 176.251 176.094 0.136 0.000 1.054 160 V CA 0.653 63.011 62.300 0.096 0.000 1.106 160 V CB 1.223 33.103 31.823 0.096 0.000 0.957 160 V HN 0.183 nan 8.190 nan 0.000 0.486 161 T N 5.309 119.970 114.554 0.179 0.000 2.853 161 T HA 0.311 4.661 4.350 0.000 0.000 0.311 161 T C -0.971 173.749 174.700 0.033 0.000 1.307 161 T CA -0.786 61.402 62.100 0.147 0.000 1.019 161 T CB 1.452 70.360 68.868 0.066 0.000 1.264 161 T HN 0.876 nan 8.240 nan 0.000 0.497 162 K N 2.002 122.332 120.400 -0.116 0.000 2.316 162 K HA 0.323 4.643 4.320 0.000 0.000 0.289 162 K C 1.285 177.740 176.600 -0.241 0.000 1.070 162 K CA 0.189 56.193 56.287 -0.472 0.000 0.928 162 K CB 0.495 32.737 32.500 -0.431 0.000 1.039 162 K HN 0.755 nan 8.250 nan 0.000 0.480 163 T N 0.343 114.755 114.554 -0.237 0.000 3.015 163 T HA 0.061 4.412 4.350 0.000 0.000 0.250 163 T C 0.545 175.185 174.700 -0.101 0.000 1.057 163 T CA -0.119 61.910 62.100 -0.119 0.000 1.066 163 T CB 0.112 68.936 68.868 -0.073 0.000 0.959 163 T HN 0.463 nan 8.240 nan 0.000 0.488 164 N N 0.808 119.427 118.700 -0.135 0.000 2.235 164 N HA 0.172 4.912 4.740 0.000 0.000 0.293 164 N C 0.878 176.329 175.510 -0.098 0.000 1.083 164 N CA 0.215 53.210 53.050 -0.091 0.000 0.801 164 N CB 2.480 40.927 38.487 -0.066 0.000 1.559 164 N HN 0.181 nan 8.380 nan 0.000 0.472 165 T N -1.220 113.296 114.554 -0.063 0.000 2.833 165 T HA -0.125 4.225 4.350 0.000 0.000 0.269 165 T C 1.449 176.126 174.700 -0.039 0.000 1.054 165 T CA 2.174 64.243 62.100 -0.051 0.000 1.135 165 T CB -0.313 68.534 68.868 -0.034 0.000 0.869 165 T HN 0.683 nan 8.240 nan 0.000 0.466 166 T N -2.872 111.664 114.554 -0.030 0.000 2.966 166 T HA 0.184 4.534 4.350 0.000 0.000 0.254 166 T C 0.357 175.056 174.700 -0.002 0.000 0.961 166 T CA -0.272 61.821 62.100 -0.010 0.000 0.915 166 T CB -0.237 68.629 68.868 -0.003 0.000 1.186 166 T HN 0.200 nan 8.240 nan 0.000 0.505 167 D N 3.028 123.421 120.400 -0.011 0.000 2.533 167 D HA 0.016 4.656 4.640 0.000 0.000 0.236 167 D C 1.864 178.177 176.300 0.021 0.000 1.137 167 D CA 0.383 54.385 54.000 0.003 0.000 0.867 167 D CB 1.714 42.509 40.800 -0.007 0.000 1.170 167 D HN 0.221 nan 8.370 nan 0.000 0.474 168 V N 2.617 122.559 119.914 0.047 0.000 2.720 168 V HA -0.101 4.019 4.120 0.000 0.000 0.256 168 V C 1.608 177.759 176.094 0.095 0.000 1.082 168 V CA 1.631 63.979 62.300 0.080 0.000 1.101 168 V CB -0.927 30.946 31.823 0.085 0.000 0.693 168 V HN 0.549 nan 8.190 nan 0.000 0.479 169 A N -0.140 122.721 122.820 0.068 0.000 2.411 169 A HA 0.201 4.521 4.320 0.000 0.000 0.251 169 A C 1.987 179.601 177.584 0.050 0.000 1.317 169 A CA 0.784 52.868 52.037 0.078 0.000 0.904 169 A CB -0.747 18.293 19.000 0.067 0.000 0.993 169 A HN 0.508 nan 8.150 nan 0.000 0.504 170 T N -0.831 113.721 114.554 -0.003 0.000 2.833 170 T HA -0.030 4.320 4.350 0.000 0.000 0.269 170 T C 0.218 174.782 174.700 -0.226 0.000 1.054 170 T CA 0.857 62.864 62.100 -0.156 0.000 1.135 170 T CB -0.535 68.154 68.868 -0.298 0.000 0.869 170 T HN 0.324 nan 8.240 nan 0.000 0.466 171 F N 2.377 122.341 119.950 0.024 0.000 2.472 171 F HA 0.467 4.994 4.527 0.000 0.000 0.364 171 F C 0.629 176.439 175.800 0.016 0.000 1.090 171 F CA -0.182 57.829 58.000 0.018 0.000 1.188 171 F CB 0.694 39.701 39.000 0.011 0.000 1.105 171 F HN -0.075 nan 8.300 nan 0.000 0.536 172 K N 1.393 121.886 120.400 0.155 0.000 2.532 172 K HA 0.393 4.713 4.320 0.000 0.000 0.265 172 K C -1.108 175.546 176.600 0.089 0.000 0.948 172 K CA -0.994 55.354 56.287 0.102 0.000 0.842 172 K CB 2.206 34.742 32.500 0.061 0.000 1.392 172 K HN 0.245 nan 8.250 nan 0.000 0.436 173 S N 1.808 117.551 115.700 0.072 0.000 2.592 173 S HA 0.037 4.507 4.470 0.000 0.000 0.305 173 S C 1.194 175.825 174.600 0.052 0.000 1.118 173 S CA -0.617 57.624 58.200 0.069 0.000 1.075 173 S CB 0.312 63.556 63.200 0.073 0.000 1.107 173 S HN 0.526 nan 8.310 nan 0.000 0.503 174 V N 0.874 120.808 119.914 0.033 0.000 3.078 174 V HA -0.041 4.079 4.120 0.000 0.000 0.265 174 V C 1.196 177.264 176.094 -0.045 0.000 1.122 174 V CA 1.147 63.449 62.300 0.003 0.000 1.141 174 V CB -0.472 31.351 31.823 -0.000 0.000 0.735 174 V HN 0.622 nan 8.190 nan 0.000 0.498 175 N N -0.587 118.073 118.700 -0.066 0.000 2.571 175 N HA 0.115 4.855 4.740 0.000 0.000 0.195 175 N C 1.292 176.545 175.510 -0.429 0.000 1.040 175 N CA 1.283 54.169 53.050 -0.273 0.000 0.890 175 N CB 0.125 38.409 38.487 -0.339 0.000 1.233 175 N HN 0.638 nan 8.380 nan 0.000 0.435 176 Y N 0.335 120.642 120.300 0.011 0.000 2.453 176 Y HA 0.407 4.957 4.550 0.000 0.000 0.247 176 Y C 1.289 177.201 175.900 0.020 0.000 1.124 176 Y CA 0.125 58.233 58.100 0.013 0.000 1.243 176 Y CB 0.910 39.373 38.460 0.006 0.000 1.213 176 Y HN 0.049 nan 8.280 nan 0.000 0.523 177 G N 1.247 110.130 108.800 0.138 0.000 2.712 177 G HA2 -0.137 3.823 3.960 0.000 0.000 0.683 177 G HA3 -0.137 3.823 3.960 0.000 0.000 0.683 177 G C -2.909 172.028 174.900 0.062 0.000 1.320 177 G CA -1.098 44.057 45.100 0.093 0.000 0.847 177 G HN -0.043 nan 8.290 nan 0.000 0.553 178 P HA 0.471 nan 4.420 nan 0.000 0.276 178 P C 0.717 177.985 177.300 -0.054 0.000 1.261 178 P CA -0.508 62.544 63.100 -0.080 0.000 0.800 178 P CB 0.811 32.343 31.700 -0.280 0.000 1.066 179 L N -0.701 120.498 121.223 -0.039 0.000 2.249 179 L HA 0.369 4.709 4.340 0.000 0.000 0.207 179 L C 1.404 178.326 176.870 0.087 0.000 1.090 179 L CA 1.331 56.219 54.840 0.080 0.000 0.802 179 L CB -1.131 41.028 42.059 0.167 0.000 0.947 179 L HN 0.698 nan 8.230 nan 0.000 0.453 180 G N -3.144 105.559 108.800 -0.161 0.000 2.523 180 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 180 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 180 G C -2.055 172.532 174.900 -0.522 0.000 1.450 180 G CA -0.501 44.426 45.100 -0.288 0.000 0.790 180 G HN -0.210 nan 8.290 nan 0.000 0.496 181 Y N -0.764 119.449 120.300 -0.146 0.000 2.509 181 Y HA 0.692 5.242 4.550 0.000 0.000 0.341 181 Y C 0.503 176.198 175.900 -0.341 0.000 1.038 181 Y CA -0.794 57.177 58.100 -0.216 0.000 1.089 181 Y CB 2.302 40.677 38.460 -0.141 0.000 1.241 181 Y HN 0.337 nan 8.280 nan 0.000 0.468 182 I N 4.105 124.504 120.570 -0.285 0.000 2.359 182 I HA 0.273 4.443 4.170 0.000 0.000 0.284 182 I C -0.868 175.042 176.117 -0.344 0.000 1.018 182 I CA -0.461 60.686 61.300 -0.256 0.000 1.173 182 I CB 0.388 38.278 38.000 -0.184 0.000 1.326 182 I HN 0.546 nan 8.210 nan 0.000 0.462 183 H N 6.247 125.365 119.070 0.081 0.000 2.547 183 H HA 0.330 4.887 4.556 0.000 0.000 0.342 183 H C -0.365 175.026 175.328 0.106 0.000 1.048 183 H CA -0.969 55.140 56.048 0.102 0.000 1.204 183 H CB 1.419 31.223 29.762 0.070 0.000 1.493 183 H HN 0.522 nan 8.280 nan 0.000 0.511 184 N N 1.934 120.783 118.700 0.248 0.000 2.714 184 N HA -0.178 4.562 4.740 0.000 0.000 0.253 184 N C 1.234 176.861 175.510 0.195 0.000 1.024 184 N CA 1.233 54.403 53.050 0.200 0.000 0.726 184 N CB -1.287 37.285 38.487 0.142 0.000 0.908 184 N HN 1.180 nan 8.380 nan 0.000 0.542 185 G N -1.298 107.644 108.800 0.236 0.000 2.180 185 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 185 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 185 G C 0.053 175.009 174.900 0.093 0.000 0.989 185 G CA 1.215 46.431 45.100 0.193 0.000 0.692 185 G HN 0.603 nan 8.290 nan 0.000 0.526 186 K N -0.506 119.947 120.400 0.088 0.000 2.259 186 K HA 0.760 5.080 4.320 0.000 0.000 0.249 186 K C -0.129 176.481 176.600 0.016 0.000 0.942 186 K CA -0.910 55.410 56.287 0.055 0.000 0.816 186 K CB 1.997 34.544 32.500 0.078 0.000 1.155 186 K HN 0.169 nan 8.250 nan 0.000 0.428 187 I N 0.983 121.527 120.570 -0.044 0.000 2.509 187 I HA 0.191 4.361 4.170 0.000 0.000 0.293 187 I C -0.946 175.089 176.117 -0.136 0.000 1.020 187 I CA -0.799 60.398 61.300 -0.171 0.000 1.088 187 I CB 1.963 39.723 38.000 -0.401 0.000 1.267 187 I HN 0.532 nan 8.210 nan 0.000 0.430 188 D N 5.031 125.368 120.400 -0.104 0.000 2.441 188 D HA 0.294 4.934 4.640 0.000 0.000 0.231 188 D C -1.205 175.050 176.300 -0.074 0.000 1.073 188 D CA -0.205 53.786 54.000 -0.015 0.000 0.850 188 D CB 0.566 41.419 40.800 0.088 0.000 1.062 188 D HN 0.139 nan 8.370 nan 0.000 0.524 189 Y N 2.063 122.393 120.300 0.050 0.000 2.336 189 Y HA 0.231 4.781 4.550 0.000 0.000 0.335 189 Y C 1.435 177.360 175.900 0.041 0.000 1.046 189 Y CA 0.084 58.201 58.100 0.029 0.000 1.198 189 Y CB 1.504 39.971 38.460 0.012 0.000 1.182 189 Y HN 0.414 nan 8.280 nan 0.000 0.502 190 Q N 2.685 122.605 119.800 0.200 0.000 2.164 190 Q HA 0.274 4.614 4.340 0.000 0.000 0.226 190 Q C -0.104 175.964 176.000 0.114 0.000 0.813 190 Q CA 0.081 55.968 55.803 0.140 0.000 0.978 190 Q CB 1.051 29.865 28.738 0.127 0.000 1.149 190 Q HN 0.547 nan 8.270 nan 0.000 0.489 191 R N -0.563 120.014 120.500 0.127 0.000 2.734 191 R HA 0.554 4.894 4.340 0.000 0.000 0.271 191 R C -1.052 175.279 176.300 0.052 0.000 1.021 191 R CA -0.363 55.784 56.100 0.078 0.000 0.893 191 R CB 1.869 32.214 30.300 0.075 0.000 1.244 191 R HN -0.119 nan 8.270 nan 0.000 0.464 192 T N 1.374 115.934 114.554 0.010 0.000 2.932 192 T HA 0.551 4.901 4.350 0.000 0.000 0.318 192 T C -2.684 171.997 174.700 -0.032 0.000 1.265 192 T CA -1.224 60.865 62.100 -0.018 0.000 1.036 192 T CB 1.625 70.464 68.868 -0.048 0.000 1.209 192 T HN 0.289 nan 8.240 nan 0.000 0.484 193 P HA 0.497 nan 4.420 nan 0.000 0.274 193 P C -0.131 177.073 177.300 -0.160 0.000 1.231 193 P CA -0.467 62.583 63.100 -0.083 0.000 0.790 193 P CB 0.784 32.477 31.700 -0.012 0.000 0.951 194 A N 2.107 124.806 122.820 -0.202 0.000 2.014 194 A HA 0.074 4.394 4.320 0.000 0.000 0.210 194 A C 0.940 178.375 177.584 -0.249 0.000 1.188 194 A CA 0.267 52.181 52.037 -0.205 0.000 0.731 194 A CB -0.096 18.795 19.000 -0.182 0.000 0.858 194 A HN 0.338 nan 8.150 nan 0.000 0.464 195 R N 1.955 122.303 120.500 -0.253 0.000 2.449 195 R HA 0.130 4.471 4.340 0.000 0.000 0.296 195 R C -0.470 175.640 176.300 -0.318 0.000 1.047 195 R CA 0.148 56.106 56.100 -0.236 0.000 1.018 195 R CB 0.116 30.333 30.300 -0.138 0.000 0.962 195 R HN 0.386 nan 8.270 nan 0.000 0.428 196 K N 4.049 124.287 120.400 -0.271 0.000 2.524 196 K HA -0.048 4.272 4.320 0.000 0.000 0.279 196 K C 0.560 177.182 176.600 0.036 0.000 0.993 196 K CA 0.817 56.992 56.287 -0.186 0.000 1.030 196 K CB 0.206 32.615 32.500 -0.152 0.000 0.891 196 K HN 0.763 nan 8.250 nan 0.000 0.488 197 H N -1.021 118.094 119.070 0.075 0.000 2.947 197 H HA 0.278 4.835 4.556 0.000 0.000 0.290 197 H C 0.575 175.895 175.328 -0.012 0.000 1.430 197 H CA -0.703 55.375 56.048 0.048 0.000 1.189 197 H CB 0.784 30.564 29.762 0.031 0.000 1.875 197 H HN 0.730 nan 8.280 nan 0.000 0.568 198 T N -0.486 114.125 114.554 0.095 0.000 13.618 198 T HA -0.399 3.952 4.350 0.000 0.000 0.415 198 T C 1.745 176.434 174.700 -0.018 0.000 1.445 198 T CA 2.977 65.060 62.100 -0.028 0.000 2.324 198 T CB -2.295 66.523 68.868 -0.084 0.000 2.756 198 T HN 1.058 nan 8.240 nan 0.000 0.458 199 S N 1.487 117.184 115.700 -0.005 0.000 2.515 199 S HA 0.060 4.531 4.470 0.000 0.000 0.231 199 S C 1.207 175.795 174.600 -0.020 0.000 0.987 199 S CA 1.079 59.266 58.200 -0.022 0.000 0.936 199 S CB -0.193 62.997 63.200 -0.016 0.000 0.766 199 S HN 0.728 nan 8.310 nan 0.000 0.528 200 D N 2.229 122.637 120.400 0.014 0.000 2.328 200 D HA 0.095 4.736 4.640 0.000 0.000 0.221 200 D C 0.830 177.147 176.300 0.028 0.000 1.072 200 D CA 0.430 54.441 54.000 0.018 0.000 0.850 200 D CB 0.423 41.242 40.800 0.032 0.000 0.922 200 D HN 0.624 nan 8.370 nan 0.000 0.516 201 T N -1.750 112.752 114.554 -0.086 0.000 2.945 201 T HA 0.406 4.756 4.350 0.000 0.000 0.286 201 T C -2.133 172.283 174.700 -0.473 0.000 1.025 201 T CA -1.609 60.267 62.100 -0.374 0.000 1.039 201 T CB 2.844 71.379 68.868 -0.554 0.000 1.068 201 T HN -0.268 nan 8.240 nan 0.000 0.497 202 P HA 0.241 nan 4.420 nan 0.000 0.257 202 P C -0.482 176.531 177.300 -0.477 0.000 1.281 202 P CA -0.335 62.453 63.100 -0.520 0.000 0.826 202 P CB -0.208 31.210 31.700 -0.469 0.000 1.237 203 F N 1.462 121.266 119.950 -0.243 0.000 2.443 203 F HA 0.409 4.936 4.527 0.000 0.000 0.353 203 F C 0.958 176.650 175.800 -0.180 0.000 1.101 203 F CA -0.648 57.215 58.000 -0.228 0.000 1.226 203 F CB 0.288 39.098 39.000 -0.317 0.000 1.140 203 F HN -0.180 nan 8.300 nan 0.000 0.557 204 D N 2.073 122.504 120.400 0.053 0.000 2.336 204 D HA 0.195 4.835 4.640 0.000 0.000 0.248 204 D C 0.099 176.406 176.300 0.011 0.000 1.326 204 D CA -0.324 53.676 54.000 -0.000 0.000 0.973 204 D CB 1.207 42.000 40.800 -0.011 0.000 1.255 204 D HN 0.299 nan 8.370 nan 0.000 0.558 205 V N 1.742 121.658 119.914 0.002 0.000 3.646 205 V HA 0.079 4.199 4.120 0.000 0.000 0.277 205 V C 1.850 177.968 176.094 0.039 0.000 1.274 205 V CA 0.882 63.206 62.300 0.039 0.000 1.164 205 V CB -0.598 31.281 31.823 0.093 0.000 0.926 205 V HN 0.446 nan 8.190 nan 0.000 0.442 206 S N 1.505 117.216 115.700 0.018 0.000 2.402 206 S HA -0.205 4.265 4.470 0.000 0.000 0.233 206 S C 1.705 176.316 174.600 0.018 0.000 1.030 206 S CA 1.652 59.861 58.200 0.015 0.000 1.003 206 S CB -0.512 62.690 63.200 0.003 0.000 0.813 206 S HN 0.768 nan 8.310 nan 0.000 0.477 207 K N 0.426 120.836 120.400 0.018 0.000 2.353 207 K HA 0.355 4.675 4.320 0.000 0.000 0.195 207 K C -0.034 176.578 176.600 0.020 0.000 1.031 207 K CA -0.147 56.150 56.287 0.016 0.000 1.079 207 K CB 0.148 32.654 32.500 0.011 0.000 0.857 207 K HN 0.378 nan 8.250 nan 0.000 0.535 208 L N 2.249 123.490 121.223 0.029 0.000 2.367 208 L HA 0.120 4.460 4.340 0.000 0.000 0.275 208 L C 0.823 177.711 176.870 0.031 0.000 1.129 208 L CA -0.234 54.626 54.840 0.032 0.000 0.839 208 L CB 0.426 42.514 42.059 0.048 0.000 1.133 208 L HN 0.105 nan 8.230 nan 0.000 0.453 209 N N 1.597 120.307 118.700 0.018 0.000 2.220 209 N HA 0.047 4.787 4.740 0.000 0.000 0.195 209 N C -0.147 175.362 175.510 -0.001 0.000 1.123 209 N CA 0.154 53.209 53.050 0.009 0.000 0.874 209 N CB 0.901 39.388 38.487 0.001 0.000 0.995 209 N HN 0.731 nan 8.380 nan 0.000 0.498 210 E N -0.273 119.928 120.200 0.002 0.000 2.429 210 E HA 0.478 4.828 4.350 0.000 0.000 0.276 210 E C -1.411 175.191 176.600 0.003 0.000 0.953 210 E CA -0.814 55.579 56.400 -0.012 0.000 0.787 210 E CB 1.539 31.223 29.700 -0.028 0.000 1.307 210 E HN -0.281 nan 8.360 nan 0.000 0.458 211 L N 0.984 122.201 121.223 -0.010 0.000 2.341 211 L HA 0.521 4.862 4.340 0.000 0.000 0.267 211 L C -2.450 174.403 176.870 -0.028 0.000 1.009 211 L CA -2.458 52.388 54.840 0.010 0.000 0.819 211 L CB 0.902 42.990 42.059 0.048 0.000 1.323 211 L HN 0.547 nan 8.230 nan 0.000 0.425 212 P HA 0.066 nan 4.420 nan 0.000 0.264 212 P C -0.893 176.357 177.300 -0.083 0.000 1.183 212 P CA -0.024 63.050 63.100 -0.044 0.000 0.763 212 P CB 0.246 31.942 31.700 -0.007 0.000 0.807 213 K N 1.930 122.211 120.400 -0.198 0.000 2.378 213 K HA 0.317 4.637 4.320 0.000 0.000 0.288 213 K C -0.576 175.910 176.600 -0.189 0.000 1.057 213 K CA -0.216 55.832 56.287 -0.399 0.000 0.971 213 K CB 0.347 32.263 32.500 -0.973 0.000 0.975 213 K HN 0.180 nan 8.250 nan 0.000 0.475 214 V N 2.238 122.188 119.914 0.060 0.000 2.638 214 V HA 0.509 4.629 4.120 0.000 0.000 0.306 214 V C 0.268 176.581 176.094 0.365 0.000 1.052 214 V CA -0.902 61.558 62.300 0.266 0.000 0.885 214 V CB 2.008 33.933 31.823 0.170 0.000 0.999 214 V HN 0.931 nan 8.190 nan 0.000 0.424 215 G N 3.649 112.646 108.800 0.329 0.000 2.511 215 G HA2 0.840 4.800 3.960 0.000 0.000 0.318 215 G HA3 0.840 4.800 3.960 0.000 0.000 0.318 215 G C -1.230 173.705 174.900 0.059 0.000 1.210 215 G CA -0.698 44.469 45.100 0.111 0.000 0.969 215 G HN 0.580 nan 8.290 nan 0.000 0.484 216 I N 0.439 121.031 120.570 0.038 0.000 2.465 216 I HA 0.444 4.614 4.170 0.000 0.000 0.291 216 I C -0.214 175.929 176.117 0.043 0.000 1.014 216 I CA -1.089 60.242 61.300 0.052 0.000 1.093 216 I CB 2.208 40.258 38.000 0.084 0.000 1.267 216 I HN 0.365 nan 8.210 nan 0.000 0.431 217 V N 2.918 122.863 119.914 0.051 0.000 2.680 217 V HA 0.527 4.647 4.120 0.000 0.000 0.309 217 V C -1.315 174.874 176.094 0.158 0.000 1.052 217 V CA -0.848 61.501 62.300 0.080 0.000 0.908 217 V CB 1.805 33.642 31.823 0.024 0.000 1.001 217 V HN 0.586 nan 8.190 nan 0.000 0.431 218 Y N 2.888 123.227 120.300 0.064 0.000 2.387 218 Y HA 0.561 5.112 4.550 0.000 0.000 0.336 218 Y C 0.329 176.344 175.900 0.192 0.000 1.067 218 Y CA -0.641 57.530 58.100 0.119 0.000 1.114 218 Y CB 1.852 40.386 38.460 0.124 0.000 1.208 218 Y HN 0.815 nan 8.280 nan 0.000 0.458 219 N N 4.481 123.113 118.700 -0.113 0.000 2.370 219 N HA 0.445 5.185 4.740 0.000 0.000 0.303 219 N C -1.732 173.778 175.510 -0.000 0.000 1.103 219 N CA -0.309 52.674 53.050 -0.111 0.000 0.848 219 N CB 2.531 40.931 38.487 -0.145 0.000 1.235 219 N HN 0.661 nan 8.380 nan 0.000 0.496 220 Y N -2.365 117.867 120.300 -0.113 0.000 2.891 220 Y HA 0.492 5.043 4.550 0.000 0.000 0.361 220 Y C -1.313 174.532 175.900 -0.091 0.000 1.255 220 Y CA -1.543 56.513 58.100 -0.074 0.000 1.103 220 Y CB 0.044 38.504 38.460 0.000 0.000 1.454 220 Y HN 0.461 nan 8.280 nan 0.000 0.449 221 A N 1.533 124.392 122.820 0.064 0.000 2.520 221 A HA 0.334 4.654 4.320 0.000 0.000 0.245 221 A C 0.614 178.031 177.584 -0.279 0.000 1.072 221 A CA 0.805 52.822 52.037 -0.035 0.000 0.761 221 A CB -1.128 17.918 19.000 0.077 0.000 1.004 221 A HN 1.183 nan 8.150 nan 0.000 0.499 222 N N -0.629 117.725 118.700 -0.577 0.000 2.776 222 N HA -0.166 4.574 4.740 0.000 0.000 0.250 222 N C 0.172 175.126 175.510 -0.926 0.000 1.112 222 N CA 0.578 53.239 53.050 -0.649 0.000 0.733 222 N CB -1.248 37.142 38.487 -0.162 0.000 1.097 222 N HN 1.311 nan 8.380 nan 0.000 0.558 223 A N 0.273 122.139 122.820 -1.591 0.000 2.548 223 A HA 0.314 4.634 4.320 0.000 0.000 0.247 223 A C 0.796 178.019 177.584 -0.601 0.000 1.067 223 A CA 0.803 52.036 52.037 -1.340 0.000 0.757 223 A CB 0.386 18.578 19.000 -1.347 0.000 0.996 223 A HN 0.458 nan 8.150 nan 0.000 0.504 224 S N 0.889 116.442 115.700 -0.245 0.000 2.568 224 S HA 0.142 4.612 4.470 0.000 0.000 0.282 224 S C 1.059 175.634 174.600 -0.041 0.000 1.338 224 S CA 0.127 58.280 58.200 -0.079 0.000 1.045 224 S CB 0.294 63.495 63.200 0.001 0.000 0.873 224 S HN 0.761 nan 8.310 nan 0.000 0.516 225 D N 4.107 124.514 120.400 0.011 0.000 2.355 225 D HA -0.040 4.600 4.640 0.000 0.000 0.218 225 D C 1.738 178.049 176.300 0.018 0.000 1.004 225 D CA 0.454 54.472 54.000 0.030 0.000 0.880 225 D CB -0.347 40.484 40.800 0.052 0.000 0.911 225 D HN 0.524 nan 8.370 nan 0.000 0.528 226 L N 0.194 121.426 121.223 0.015 0.000 2.013 226 L HA -0.139 4.202 4.340 0.000 0.000 0.212 226 L C -0.241 176.628 176.870 -0.000 0.000 1.073 226 L CA 1.722 56.568 54.840 0.010 0.000 0.753 226 L CB -1.650 40.415 42.059 0.011 0.000 0.890 226 L HN 0.100 nan 8.230 nan 0.000 0.432 227 P HA -0.205 nan 4.420 nan 0.000 0.216 227 P C 1.465 178.742 177.300 -0.039 0.000 1.153 227 P CA 1.915 65.005 63.100 -0.015 0.000 0.858 227 P CB -0.039 31.669 31.700 0.014 0.000 0.789 228 A N -0.285 122.523 122.820 -0.020 0.000 1.933 228 A HA -0.214 4.107 4.320 0.000 0.000 0.218 228 A C 2.106 179.675 177.584 -0.025 0.000 1.175 228 A CA 1.712 53.733 52.037 -0.027 0.000 0.628 228 A CB -0.990 18.007 19.000 -0.005 0.000 0.814 228 A HN 0.149 nan 8.150 nan 0.000 0.444 229 K N -0.476 119.918 120.400 -0.010 0.000 2.155 229 K HA 0.073 4.393 4.320 0.000 0.000 0.203 229 K C 2.281 178.873 176.600 -0.014 0.000 1.052 229 K CA 0.784 57.071 56.287 -0.000 0.000 0.948 229 K CB -0.231 32.276 32.500 0.011 0.000 0.728 229 K HN 0.439 nan 8.250 nan 0.000 0.448 230 A N 1.698 124.497 122.820 -0.035 0.000 1.877 230 A HA -0.146 4.174 4.320 0.000 0.000 0.216 230 A C 2.104 179.637 177.584 -0.086 0.000 1.186 230 A CA 1.243 53.250 52.037 -0.049 0.000 0.620 230 A CB -0.677 18.285 19.000 -0.063 0.000 0.822 230 A HN 0.135 nan 8.150 nan 0.000 0.443 231 L N -0.442 120.681 121.223 -0.168 0.000 2.012 231 L HA -0.184 4.156 4.340 0.000 0.000 0.210 231 L C 2.552 179.396 176.870 -0.044 0.000 1.073 231 L CA 1.360 56.024 54.840 -0.293 0.000 0.748 231 L CB -0.903 40.918 42.059 -0.397 0.000 0.891 231 L HN 0.249 nan 8.230 nan 0.000 0.431 232 V N -0.103 119.809 119.914 -0.003 0.000 2.287 232 V HA -0.305 3.815 4.120 0.000 0.000 0.248 232 V C 2.231 178.361 176.094 0.061 0.000 1.053 232 V CA 1.974 64.305 62.300 0.051 0.000 1.027 232 V CB -0.595 31.256 31.823 0.045 0.000 0.646 232 V HN 0.443 nan 8.190 nan 0.000 0.447 233 D N 0.726 121.149 120.400 0.039 0.000 2.133 233 D HA -0.165 4.475 4.640 0.000 0.000 0.195 233 D C 2.011 178.351 176.300 0.066 0.000 0.997 233 D CA 1.863 55.889 54.000 0.043 0.000 0.840 233 D CB -0.268 40.548 40.800 0.028 0.000 0.947 233 D HN 0.492 nan 8.370 nan 0.000 0.452 234 A N -0.112 122.763 122.820 0.092 0.000 2.235 234 A HA 0.331 4.652 4.320 0.000 0.000 0.208 234 A C 1.624 179.318 177.584 0.184 0.000 1.172 234 A CA 1.054 53.180 52.037 0.149 0.000 0.786 234 A CB -0.471 18.663 19.000 0.223 0.000 0.804 234 A HN 0.273 nan 8.150 nan 0.000 0.479 235 G N -1.783 107.110 108.800 0.156 0.000 2.221 235 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 235 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 235 G C -0.052 174.940 174.900 0.152 0.000 1.041 235 G CA 0.202 45.377 45.100 0.125 0.000 0.807 235 G HN 0.404 nan 8.290 nan 0.000 0.502 236 Y N 0.684 120.998 120.300 0.023 0.000 2.702 236 Y HA 0.124 4.674 4.550 0.000 0.000 0.336 236 Y C 1.817 177.736 175.900 0.031 0.000 1.235 236 Y CA 0.390 58.504 58.100 0.024 0.000 1.492 236 Y CB 0.562 39.036 38.460 0.023 0.000 1.308 236 Y HN 0.237 nan 8.280 nan 0.000 0.589 237 D N 1.458 121.886 120.400 0.047 0.000 2.149 237 D HA 0.028 4.668 4.640 0.000 0.000 0.201 237 D C 0.755 177.117 176.300 0.103 0.000 0.972 237 D CA 1.292 55.324 54.000 0.053 0.000 0.835 237 D CB 0.261 41.061 40.800 0.001 0.000 0.966 237 D HN 0.652 nan 8.370 nan 0.000 0.476 238 G N -0.333 108.554 108.800 0.145 0.000 2.672 238 G HA2 0.648 4.608 3.960 0.000 0.000 0.292 238 G HA3 0.648 4.608 3.960 0.000 0.000 0.292 238 G C -1.306 173.695 174.900 0.168 0.000 1.375 238 G CA -0.523 44.661 45.100 0.140 0.000 0.890 238 G HN -0.001 nan 8.290 nan 0.000 0.476 239 I N 0.275 120.902 120.570 0.095 0.000 2.619 239 I HA 0.358 4.528 4.170 0.000 0.000 0.292 239 I C -0.772 175.348 176.117 0.005 0.000 1.100 239 I CA -1.021 60.310 61.300 0.053 0.000 1.043 239 I CB 2.646 40.650 38.000 0.006 0.000 1.239 239 I HN 0.156 nan 8.210 nan 0.000 0.420 240 V N 4.167 124.092 119.914 0.018 0.000 2.398 240 V HA 0.314 4.434 4.120 0.000 0.000 0.286 240 V C 0.135 176.209 176.094 -0.033 0.000 1.026 240 V CA -0.479 61.819 62.300 -0.004 0.000 0.868 240 V CB 1.742 33.602 31.823 0.062 0.000 0.982 240 V HN 0.760 nan 8.190 nan 0.000 0.443 241 S N 4.191 119.831 115.700 -0.101 0.000 2.422 241 S HA 0.606 5.076 4.470 0.000 0.000 0.298 241 S C 0.292 174.842 174.600 -0.083 0.000 1.118 241 S CA -0.378 57.752 58.200 -0.115 0.000 1.083 241 S CB 0.735 63.799 63.200 -0.227 0.000 0.971 241 S HN 1.038 nan 8.310 nan 0.000 0.478 242 A N 5.058 127.855 122.820 -0.039 0.000 2.666 242 A HA 0.592 4.912 4.320 0.000 0.000 0.312 242 A C 0.881 178.356 177.584 -0.182 0.000 1.471 242 A CA -0.282 51.721 52.037 -0.056 0.000 1.134 242 A CB -0.677 18.361 19.000 0.065 0.000 1.129 242 A HN 0.944 nan 8.150 nan 0.000 0.539 243 G N 0.510 109.217 108.800 -0.155 0.000 2.580 243 G HA2 0.493 4.454 3.960 0.000 0.000 0.278 243 G HA3 0.493 4.454 3.960 0.000 0.000 0.278 243 G C 0.202 175.005 174.900 -0.162 0.000 1.212 243 G CA 0.143 45.144 45.100 -0.165 0.000 0.939 243 G HN 1.450 nan 8.290 nan 0.000 0.513 244 V N -0.942 118.900 119.914 -0.121 0.000 2.539 244 V HA 0.795 4.915 4.120 0.000 0.000 0.292 244 V C 1.173 177.236 176.094 -0.052 0.000 1.045 244 V CA 0.368 62.619 62.300 -0.083 0.000 0.945 244 V CB 0.253 32.048 31.823 -0.047 0.000 0.993 244 V HN 2.256 nan 8.190 nan 0.000 0.464 245 G N 3.760 112.537 108.800 -0.037 0.000 2.583 245 G HA2 -0.368 3.592 3.960 0.000 0.000 0.292 245 G HA3 -0.368 3.592 3.960 0.000 0.000 0.292 245 G C 0.455 175.339 174.900 -0.026 0.000 1.203 245 G CA 0.690 45.777 45.100 -0.022 0.000 0.987 245 G HN 1.382 nan 8.290 nan 0.000 0.554 246 N N 2.866 121.555 118.700 -0.018 0.000 3.259 246 N HA 0.420 5.160 4.740 0.000 0.000 0.308 246 N C 1.392 176.883 175.510 -0.031 0.000 1.334 246 N CA 1.441 54.481 53.050 -0.016 0.000 1.202 246 N CB -0.943 37.542 38.487 -0.003 0.000 1.485 246 N HN 2.040 nan 8.380 nan 0.000 0.549 247 G N 0.957 109.725 108.800 -0.052 0.000 2.153 247 G HA2 -0.331 3.630 3.960 0.000 0.000 0.252 247 G HA3 -0.331 3.630 3.960 0.000 0.000 0.252 247 G C 0.284 175.113 174.900 -0.119 0.000 0.994 247 G CA 0.201 45.248 45.100 -0.088 0.000 0.698 247 G HN 0.640 nan 8.290 nan 0.000 0.521 248 N N -0.855 117.794 118.700 -0.084 0.000 2.371 248 N HA 0.564 5.304 4.740 0.000 0.000 0.243 248 N C 0.314 175.758 175.510 -0.111 0.000 1.287 248 N CA -0.127 52.875 53.050 -0.080 0.000 0.911 248 N CB 0.282 38.758 38.487 -0.018 0.000 1.142 248 N HN 0.271 nan 8.380 nan 0.000 0.451 249 L N 2.120 123.285 121.223 -0.097 0.000 2.386 249 L HA 0.317 4.658 4.340 0.000 0.000 0.271 249 L C -0.730 176.171 176.870 0.052 0.000 0.993 249 L CA -0.964 53.825 54.840 -0.084 0.000 0.819 249 L CB 1.338 43.243 42.059 -0.258 0.000 1.294 249 L HN 0.562 nan 8.230 nan 0.000 0.414 250 Y N 3.037 123.295 120.300 -0.071 0.000 2.497 250 Y HA -0.069 4.481 4.550 0.000 0.000 0.334 250 Y C 1.592 177.501 175.900 0.015 0.000 1.199 250 Y CA 0.117 58.181 58.100 -0.060 0.000 1.425 250 Y CB 0.946 39.310 38.460 -0.160 0.000 1.291 250 Y HN 0.686 nan 8.280 nan 0.000 0.562 251 K N 1.502 121.521 120.400 -0.636 0.000 2.074 251 K HA -0.206 4.114 4.320 0.000 0.000 0.209 251 K C 1.693 178.234 176.600 -0.099 0.000 1.048 251 K CA 2.267 58.365 56.287 -0.315 0.000 0.926 251 K CB -0.379 31.882 32.500 -0.398 0.000 0.713 251 K HN 0.702 nan 8.250 nan 0.000 0.444 252 S N 0.698 116.378 115.700 -0.033 0.000 2.382 252 S HA -0.089 4.381 4.470 0.000 0.000 0.228 252 S C 1.987 176.666 174.600 0.131 0.000 1.027 252 S CA 1.382 59.654 58.200 0.120 0.000 0.991 252 S CB -0.133 63.213 63.200 0.243 0.000 0.823 252 S HN 0.232 nan 8.310 nan 0.000 0.469 253 V N 0.832 120.848 119.914 0.169 0.000 2.453 253 V HA -0.065 4.055 4.120 0.000 0.000 0.247 253 V C 1.887 178.045 176.094 0.108 0.000 1.048 253 V CA 1.262 63.622 62.300 0.099 0.000 1.049 253 V CB -0.694 31.165 31.823 0.059 0.000 0.672 253 V HN 0.417 nan 8.190 nan 0.000 0.457 254 F N 1.767 121.688 119.950 -0.047 0.000 2.126 254 F HA -0.178 4.349 4.527 0.000 0.000 0.299 254 F C 2.182 177.970 175.800 -0.020 0.000 1.096 254 F CA 1.738 59.699 58.000 -0.065 0.000 1.255 254 F CB -0.541 38.392 39.000 -0.111 0.000 0.997 254 F HN 0.239 nan 8.300 nan 0.000 0.479 255 D N -0.824 119.714 120.400 0.229 0.000 2.097 255 D HA -0.138 4.502 4.640 0.000 0.000 0.197 255 D C 2.307 178.698 176.300 0.152 0.000 0.984 255 D CA 1.973 56.057 54.000 0.139 0.000 0.826 255 D CB -0.691 40.141 40.800 0.053 0.000 0.973 255 D HN 0.235 nan 8.370 nan 0.000 0.460 256 T N 1.237 115.864 114.554 0.122 0.000 2.708 256 T HA -0.118 4.232 4.350 0.000 0.000 0.266 256 T C 1.905 176.678 174.700 0.121 0.000 1.037 256 T CA 0.541 62.700 62.100 0.098 0.000 1.146 256 T CB -0.198 68.709 68.868 0.065 0.000 0.865 256 T HN -0.013 nan 8.240 nan 0.000 0.435 257 L N 1.125 122.422 121.223 0.123 0.000 2.046 257 L HA 0.075 4.415 4.340 0.000 0.000 0.208 257 L C 2.774 179.855 176.870 0.353 0.000 1.077 257 L CA 1.458 56.372 54.840 0.123 0.000 0.747 257 L CB -1.402 40.597 42.059 -0.098 0.000 0.896 257 L HN 0.229 nan 8.230 nan 0.000 0.432 258 A N -1.371 121.716 122.820 0.445 0.000 1.883 258 A HA -0.251 4.069 4.320 0.000 0.000 0.217 258 A C 2.383 180.136 177.584 0.282 0.000 1.186 258 A CA 2.476 54.775 52.037 0.436 0.000 0.624 258 A CB -1.108 18.134 19.000 0.404 0.000 0.822 258 A HN 0.419 nan 8.150 nan 0.000 0.444 259 T N 0.289 114.968 114.554 0.208 0.000 2.652 259 T HA -0.105 4.245 4.350 0.000 0.000 0.267 259 T C 2.230 177.012 174.700 0.137 0.000 1.039 259 T CA 1.962 64.147 62.100 0.142 0.000 1.153 259 T CB -0.583 68.350 68.868 0.109 0.000 0.863 259 T HN 0.647 nan 8.240 nan 0.000 0.428 260 A N 1.443 124.351 122.820 0.146 0.000 1.917 260 A HA 0.028 4.348 4.320 0.000 0.000 0.219 260 A C 2.603 180.274 177.584 0.145 0.000 1.182 260 A CA 2.064 54.178 52.037 0.128 0.000 0.633 260 A CB -1.119 17.950 19.000 0.115 0.000 0.819 260 A HN 0.541 nan 8.150 nan 0.000 0.448 261 A N -0.888 122.055 122.820 0.206 0.000 2.067 261 A HA -0.077 4.244 4.320 0.000 0.000 0.219 261 A C 2.015 179.679 177.584 0.133 0.000 1.158 261 A CA 1.644 53.804 52.037 0.205 0.000 0.661 261 A CB -0.303 18.890 19.000 0.322 0.000 0.801 261 A HN 0.559 nan 8.150 nan 0.000 0.452 262 K N -0.691 119.778 120.400 0.115 0.000 2.361 262 K HA -0.010 4.310 4.320 0.000 0.000 0.196 262 K C 1.060 177.700 176.600 0.065 0.000 1.039 262 K CA 1.222 57.554 56.287 0.075 0.000 1.001 262 K CB 0.154 32.693 32.500 0.066 0.000 0.795 262 K HN 0.603 nan 8.250 nan 0.000 0.495 263 T N -3.333 111.266 114.554 0.075 0.000 3.215 263 T HA 0.315 4.665 4.350 0.000 0.000 0.271 263 T C 0.999 175.738 174.700 0.066 0.000 1.012 263 T CA 0.136 62.274 62.100 0.063 0.000 0.899 263 T CB 0.858 69.763 68.868 0.062 0.000 1.089 263 T HN 0.240 nan 8.240 nan 0.000 0.552 264 G N 0.925 109.769 108.800 0.073 0.000 2.195 264 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 264 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 264 G C 0.134 175.084 174.900 0.083 0.000 0.990 264 G CA -0.146 44.997 45.100 0.071 0.000 0.639 264 G HN 0.671 nan 8.290 nan 0.000 0.514 265 T N 2.199 116.811 114.554 0.096 0.000 2.737 265 T HA 0.618 4.969 4.350 0.000 0.000 0.296 265 T C 0.764 175.531 174.700 0.111 0.000 0.922 265 T CA 0.521 62.684 62.100 0.104 0.000 1.079 265 T CB 1.425 70.358 68.868 0.108 0.000 0.892 265 T HN 1.319 nan 8.240 nan 0.000 0.514 266 A N 3.795 126.677 122.820 0.103 0.000 2.511 266 A HA 0.443 4.763 4.320 0.000 0.000 0.242 266 A C 0.087 177.720 177.584 0.082 0.000 1.069 266 A CA -0.291 51.808 52.037 0.102 0.000 0.763 266 A CB 0.116 19.176 19.000 0.100 0.000 1.001 266 A HN 0.687 nan 8.150 nan 0.000 0.498 267 V N 3.874 123.835 119.914 0.079 0.000 2.483 267 V HA 0.396 4.516 4.120 0.000 0.000 0.297 267 V C -0.375 175.646 176.094 -0.120 0.000 1.027 267 V CA -0.499 61.777 62.300 -0.039 0.000 0.855 267 V CB 1.587 33.349 31.823 -0.102 0.000 0.995 267 V HN 0.647 nan 8.190 nan 0.000 0.424 268 V N 5.726 125.532 119.914 -0.180 0.000 2.417 268 V HA 0.484 4.605 4.120 0.000 0.000 0.291 268 V C 0.203 176.136 176.094 -0.268 0.000 1.024 268 V CA -0.768 61.380 62.300 -0.253 0.000 0.861 268 V CB 1.872 33.538 31.823 -0.262 0.000 0.985 268 V HN 0.772 nan 8.190 nan 0.000 0.436 269 R N 2.716 123.044 120.500 -0.286 0.000 2.216 269 R HA 0.535 4.875 4.340 0.000 0.000 0.332 269 R C 0.140 176.349 176.300 -0.153 0.000 1.056 269 R CA 0.050 55.997 56.100 -0.254 0.000 0.901 269 R CB 1.443 31.591 30.300 -0.253 0.000 1.039 269 R HN 0.767 nan 8.270 nan 0.000 0.456 270 S N 1.241 116.878 115.700 -0.105 0.000 2.788 270 S HA 0.584 5.054 4.470 0.000 0.000 0.291 270 S C -0.774 173.796 174.600 -0.050 0.000 1.061 270 S CA -0.524 57.653 58.200 -0.038 0.000 0.923 270 S CB 1.704 64.915 63.200 0.019 0.000 1.339 270 S HN 0.441 nan 8.310 nan 0.000 0.591 271 S N -1.050 114.636 115.700 -0.022 0.000 2.541 271 S HA 0.406 4.876 4.470 0.000 0.000 0.271 271 S C 0.276 174.863 174.600 -0.022 0.000 1.133 271 S CA -0.657 57.519 58.200 -0.041 0.000 0.876 271 S CB 1.282 64.464 63.200 -0.029 0.000 1.105 271 S HN 0.770 nan 8.310 nan 0.000 0.470 272 R N 1.731 122.192 120.500 -0.065 0.000 2.275 272 R HA 0.237 4.577 4.340 0.000 0.000 0.199 272 R C -0.008 176.306 176.300 0.023 0.000 0.989 272 R CA 0.253 56.344 56.100 -0.015 0.000 1.016 272 R CB -0.550 29.641 30.300 -0.182 0.000 0.918 272 R HN 0.345 nan 8.270 nan 0.000 0.473 273 V N 4.359 124.270 119.914 -0.005 0.000 2.529 273 V HA 0.044 4.164 4.120 0.000 0.000 0.292 273 V C -1.127 174.976 176.094 0.014 0.000 1.028 273 V CA -1.123 61.180 62.300 0.005 0.000 1.074 273 V CB 1.300 33.118 31.823 -0.007 0.000 0.958 273 V HN 0.240 nan 8.190 nan 0.000 0.481 274 P HA -0.024 nan 4.420 nan 0.000 0.223 274 P C 0.496 177.800 177.300 0.007 0.000 1.151 274 P CA 0.902 64.013 63.100 0.017 0.000 0.787 274 P CB 0.123 31.831 31.700 0.013 0.000 0.788 275 T N -4.489 110.064 114.554 -0.003 0.000 2.906 275 T HA 0.661 5.011 4.350 0.000 0.000 0.295 275 T C -0.066 174.622 174.700 -0.020 0.000 1.075 275 T CA -0.143 61.948 62.100 -0.015 0.000 1.005 275 T CB 2.055 70.906 68.868 -0.028 0.000 1.136 275 T HN 0.296 nan 8.240 nan 0.000 0.498 276 G N 0.019 108.799 108.800 -0.033 0.000 2.663 276 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 276 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 276 G C -0.229 174.669 174.900 -0.003 0.000 1.246 276 G CA -0.328 44.754 45.100 -0.030 0.000 0.795 276 G HN 1.634 nan 8.290 nan 0.000 0.627 277 A N 0.312 123.136 122.820 0.007 0.000 2.302 277 A HA 0.851 5.171 4.320 0.000 0.000 0.285 277 A C 0.713 178.311 177.584 0.023 0.000 1.105 277 A CA 0.548 52.605 52.037 0.033 0.000 0.816 277 A CB 0.934 19.965 19.000 0.052 0.000 1.067 277 A HN 1.541 nan 8.150 nan 0.000 0.489 278 T N 2.347 116.916 114.554 0.026 0.000 2.762 278 T HA 0.463 4.813 4.350 0.000 0.000 0.303 278 T C 0.464 175.175 174.700 0.018 0.000 0.977 278 T CA 0.051 62.156 62.100 0.008 0.000 0.961 278 T CB -0.056 68.805 68.868 -0.011 0.000 0.944 278 T HN 0.857 nan 8.240 nan 0.000 0.481 279 T N 2.024 116.590 114.554 0.019 0.000 2.922 279 T HA 0.441 4.792 4.350 0.000 0.000 0.285 279 T C 0.086 174.803 174.700 0.029 0.000 1.005 279 T CA -0.979 61.139 62.100 0.030 0.000 1.061 279 T CB 1.205 70.091 68.868 0.030 0.000 1.007 279 T HN 0.494 nan 8.240 nan 0.000 0.502 280 Q N 0.344 120.166 119.800 0.037 0.000 2.354 280 Q HA 0.084 4.424 4.340 0.000 0.000 0.244 280 Q C -0.366 175.661 176.000 0.045 0.000 0.969 280 Q CA -0.290 55.538 55.803 0.042 0.000 0.885 280 Q CB 0.252 29.017 28.738 0.046 0.000 1.241 280 Q HN 0.756 nan 8.270 nan 0.000 0.461 281 D N 1.466 121.899 120.400 0.055 0.000 2.706 281 D HA -0.268 4.373 4.640 0.000 0.000 0.230 281 D C -0.359 175.971 176.300 0.050 0.000 1.184 281 D CA 1.032 55.066 54.000 0.057 0.000 0.628 281 D CB -0.869 39.959 40.800 0.046 0.000 1.019 281 D HN 0.589 nan 8.370 nan 0.000 0.415 282 A N -0.030 122.819 122.820 0.049 0.000 2.164 282 A HA 0.099 4.419 4.320 0.000 0.000 0.218 282 A C 1.819 179.433 177.584 0.049 0.000 2.050 282 A CA -0.092 51.969 52.037 0.041 0.000 0.910 282 A CB 0.409 19.428 19.000 0.031 0.000 1.391 282 A HN 0.055 nan 8.150 nan 0.000 0.614 283 E N -0.304 119.923 120.200 0.046 0.000 2.299 283 E HA 0.184 4.534 4.350 0.000 0.000 0.193 283 E C -0.425 176.230 176.600 0.091 0.000 0.998 283 E CA 0.542 56.974 56.400 0.053 0.000 0.851 283 E CB 0.548 30.265 29.700 0.029 0.000 0.795 283 E HN 0.247 nan 8.360 nan 0.000 0.492 284 V N 1.086 121.062 119.914 0.103 0.000 3.049 284 V HA 0.118 4.238 4.120 0.000 0.000 0.309 284 V C -0.759 175.451 176.094 0.194 0.000 1.148 284 V CA -1.045 61.360 62.300 0.175 0.000 0.990 284 V CB 2.463 34.351 31.823 0.108 0.000 1.039 284 V HN -0.134 nan 8.190 nan 0.000 0.430 285 D N 1.965 122.537 120.400 0.286 0.000 2.522 285 D HA 0.149 4.789 4.640 0.000 0.000 0.218 285 D C 0.801 177.231 176.300 0.217 0.000 1.149 285 D CA -0.042 54.087 54.000 0.215 0.000 0.981 285 D CB 0.637 41.542 40.800 0.174 0.000 1.041 285 D HN 0.499 nan 8.370 nan 0.000 0.518 286 D N 2.049 122.547 120.400 0.164 0.000 2.182 286 D HA -0.171 4.469 4.640 0.000 0.000 0.201 286 D C 1.694 178.027 176.300 0.055 0.000 0.986 286 D CA 0.871 54.960 54.000 0.148 0.000 0.847 286 D CB 0.240 41.126 40.800 0.144 0.000 0.942 286 D HN 0.520 nan 8.370 nan 0.000 0.467 287 A N 1.230 124.069 122.820 0.031 0.000 1.897 287 A HA -0.175 4.145 4.320 0.000 0.000 0.215 287 A C 2.119 179.659 177.584 -0.072 0.000 1.181 287 A CA 1.684 53.716 52.037 -0.008 0.000 0.620 287 A CB -0.410 18.588 19.000 -0.003 0.000 0.821 287 A HN 0.200 nan 8.150 nan 0.000 0.443 288 K N -1.557 118.772 120.400 -0.118 0.000 2.057 288 K HA -0.170 4.150 4.320 0.000 0.000 0.207 288 K C 1.428 177.766 176.600 -0.437 0.000 1.049 288 K CA 1.876 57.992 56.287 -0.286 0.000 0.931 288 K CB -0.361 31.911 32.500 -0.380 0.000 0.714 288 K HN 0.535 nan 8.250 nan 0.000 0.440 289 Y N -0.439 119.683 120.300 -0.297 0.000 2.482 289 Y HA 0.226 4.776 4.550 0.000 0.000 0.270 289 Y C 1.210 176.825 175.900 -0.475 0.000 1.152 289 Y CA 0.368 58.142 58.100 -0.543 0.000 1.292 289 Y CB 0.962 38.690 38.460 -1.220 0.000 1.070 289 Y HN 0.375 nan 8.280 nan 0.000 0.528 290 G N 0.146 108.858 108.800 -0.147 0.000 2.176 290 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 290 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 290 G C -0.224 174.754 174.900 0.130 0.000 1.024 290 G CA -0.238 44.858 45.100 -0.008 0.000 0.755 290 G HN 0.112 nan 8.290 nan 0.000 0.507 291 F N -0.961 119.033 119.950 0.072 0.000 2.380 291 F HA 0.729 5.257 4.527 0.000 0.000 0.321 291 F C 0.758 176.533 175.800 -0.041 0.000 1.103 291 F CA -1.975 56.024 58.000 -0.001 0.000 1.067 291 F CB 1.555 40.531 39.000 -0.041 0.000 1.265 291 F HN -0.029 nan 8.300 nan 0.000 0.517 292 V N 1.221 121.188 119.914 0.088 0.000 2.540 292 V HA 0.691 4.812 4.120 0.000 0.000 0.302 292 V C -0.266 175.711 176.094 -0.195 0.000 1.035 292 V CA -1.173 61.072 62.300 -0.090 0.000 0.873 292 V CB 1.398 33.074 31.823 -0.245 0.000 0.992 292 V HN 0.903 nan 8.190 nan 0.000 0.428 293 A N 3.013 125.751 122.820 -0.136 0.000 2.331 293 A HA 0.553 4.874 4.320 0.000 0.000 0.283 293 A C 1.077 178.562 177.584 -0.165 0.000 1.142 293 A CA 0.227 52.193 52.037 -0.118 0.000 0.812 293 A CB 0.848 19.832 19.000 -0.026 0.000 1.074 293 A HN 1.183 nan 8.150 nan 0.000 0.497 294 S N 2.238 117.869 115.700 -0.115 0.000 2.603 294 S HA 0.386 4.856 4.470 0.000 0.000 0.220 294 S C 1.264 176.003 174.600 0.231 0.000 0.967 294 S CA 0.722 58.953 58.200 0.051 0.000 0.920 294 S CB -1.047 62.206 63.200 0.089 0.000 0.773 294 S HN 2.528 nan 8.310 nan 0.000 0.529 295 G N 2.112 110.997 108.800 0.142 0.000 2.566 295 G HA2 -0.403 3.558 3.960 0.000 0.000 0.280 295 G HA3 -0.403 3.558 3.960 0.000 0.000 0.280 295 G C 0.774 175.745 174.900 0.119 0.000 1.225 295 G CA 1.017 46.201 45.100 0.140 0.000 0.966 295 G HN 1.175 nan 8.290 nan 0.000 0.560 296 T N -0.300 114.329 114.554 0.126 0.000 3.160 296 T HA 0.404 4.754 4.350 0.000 0.000 0.257 296 T C 1.233 175.976 174.700 0.072 0.000 1.147 296 T CA 0.849 63.008 62.100 0.098 0.000 1.064 296 T CB -0.296 68.662 68.868 0.149 0.000 0.949 296 T HN 0.621 nan 8.240 nan 0.000 0.526 297 L N 3.720 125.000 121.223 0.095 0.000 2.433 297 L HA 0.289 4.629 4.340 0.000 0.000 0.275 297 L C 0.715 177.641 176.870 0.093 0.000 1.128 297 L CA -0.839 54.047 54.840 0.077 0.000 0.875 297 L CB -0.231 41.929 42.059 0.169 0.000 1.171 297 L HN 0.345 nan 8.230 nan 0.000 0.463 298 N N 4.881 123.619 118.700 0.064 0.000 2.263 298 N HA 0.155 4.896 4.740 0.000 0.000 0.239 298 N C -2.105 173.469 175.510 0.105 0.000 1.317 298 N CA -1.402 51.692 53.050 0.073 0.000 0.909 298 N CB -0.085 38.440 38.487 0.063 0.000 1.171 298 N HN 0.121 nan 8.380 nan 0.000 0.492 299 P HA -0.221 nan 4.420 nan 0.000 0.214 299 P C 1.363 178.754 177.300 0.152 0.000 1.163 299 P CA 1.856 65.027 63.100 0.120 0.000 0.883 299 P CB -0.095 31.677 31.700 0.120 0.000 0.788 300 Q N 0.431 120.323 119.800 0.153 0.000 2.170 300 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 300 Q C 1.727 177.866 176.000 0.230 0.000 0.976 300 Q CA 1.728 57.644 55.803 0.188 0.000 0.858 300 Q CB -0.926 27.920 28.738 0.179 0.000 0.907 300 Q HN 0.275 nan 8.270 nan 0.000 0.433 301 K N 0.699 121.217 120.400 0.197 0.000 2.116 301 K HA 0.108 4.428 4.320 0.000 0.000 0.203 301 K C 2.287 179.077 176.600 0.316 0.000 1.052 301 K CA 0.874 57.302 56.287 0.235 0.000 0.952 301 K CB -0.118 32.396 32.500 0.023 0.000 0.729 301 K HN 0.277 nan 8.250 nan 0.000 0.446 302 A N 1.781 124.769 122.820 0.280 0.000 1.908 302 A HA -0.229 4.092 4.320 0.000 0.000 0.218 302 A C 2.075 179.878 177.584 0.365 0.000 1.181 302 A CA 1.644 53.918 52.037 0.396 0.000 0.627 302 A CB -0.526 18.672 19.000 0.331 0.000 0.818 302 A HN 0.256 nan 8.150 nan 0.000 0.445 303 R N -0.340 120.326 120.500 0.277 0.000 2.096 303 R HA -0.137 4.203 4.340 0.000 0.000 0.240 303 R C 1.922 178.373 176.300 0.252 0.000 1.139 303 R CA 2.019 58.269 56.100 0.250 0.000 0.952 303 R CB -0.584 29.854 30.300 0.230 0.000 0.854 303 R HN 0.278 nan 8.270 nan 0.000 0.436 304 V N 1.272 121.350 119.914 0.273 0.000 2.252 304 V HA -0.270 3.850 4.120 0.000 0.000 0.249 304 V C 2.298 178.379 176.094 -0.021 0.000 1.056 304 V CA 1.915 64.325 62.300 0.184 0.000 1.022 304 V CB -0.540 31.349 31.823 0.111 0.000 0.641 304 V HN 0.393 nan 8.190 nan 0.000 0.445 305 L N -0.648 120.558 121.223 -0.028 0.000 2.156 305 L HA -0.047 4.293 4.340 0.000 0.000 0.208 305 L C 2.084 178.886 176.870 -0.114 0.000 1.095 305 L CA 1.649 56.336 54.840 -0.255 0.000 0.770 305 L CB -0.576 41.246 42.059 -0.394 0.000 0.914 305 L HN 0.308 nan 8.230 nan 0.000 0.439 306 L N -0.652 120.679 121.223 0.179 0.000 2.056 306 L HA -0.198 4.142 4.340 0.000 0.000 0.207 306 L C 2.435 179.371 176.870 0.110 0.000 1.078 306 L CA 1.721 56.729 54.840 0.281 0.000 0.749 306 L CB -0.733 41.527 42.059 0.335 0.000 0.901 306 L HN 0.396 nan 8.230 nan 0.000 0.433 307 Q N -1.016 118.830 119.800 0.077 0.000 2.061 307 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 307 Q C 2.098 178.061 176.000 -0.062 0.000 0.984 307 Q CA 1.635 57.463 55.803 0.042 0.000 0.846 307 Q CB -0.257 28.543 28.738 0.103 0.000 0.902 307 Q HN 0.378 nan 8.270 nan 0.000 0.421 308 L N -0.047 121.030 121.223 -0.243 0.000 2.141 308 L HA -0.087 4.253 4.340 0.000 0.000 0.209 308 L C 2.240 178.840 176.870 -0.450 0.000 1.094 308 L CA 1.657 56.150 54.840 -0.578 0.000 0.763 308 L CB -1.415 39.841 42.059 -1.338 0.000 0.908 308 L HN 0.153 nan 8.230 nan 0.000 0.437 309 A N -0.979 121.709 122.820 -0.220 0.000 1.969 309 A HA -0.126 4.194 4.320 0.000 0.000 0.218 309 A C 2.280 179.924 177.584 0.100 0.000 1.169 309 A CA 1.079 53.163 52.037 0.079 0.000 0.635 309 A CB -0.576 18.532 19.000 0.180 0.000 0.810 309 A HN 0.393 nan 8.150 nan 0.000 0.445 310 L N 0.133 121.389 121.223 0.055 0.000 2.376 310 L HA -0.085 4.255 4.340 0.000 0.000 0.219 310 L C 2.422 179.320 176.870 0.047 0.000 1.133 310 L CA 1.414 56.290 54.840 0.060 0.000 0.816 310 L CB -0.368 41.723 42.059 0.053 0.000 0.933 310 L HN 0.612 nan 8.230 nan 0.000 0.449 311 T N -4.619 109.956 114.554 0.035 0.000 3.194 311 T HA 0.021 4.371 4.350 0.000 0.000 0.251 311 T C 1.409 176.155 174.700 0.075 0.000 1.132 311 T CA 0.209 62.337 62.100 0.046 0.000 1.028 311 T CB 0.240 69.129 68.868 0.035 0.000 0.976 311 T HN 0.266 nan 8.240 nan 0.000 0.535 312 Q N -0.014 119.844 119.800 0.098 0.000 2.384 312 Q HA 0.280 4.620 4.340 0.000 0.000 0.264 312 Q C 0.516 176.563 176.000 0.078 0.000 0.825 312 Q CA 0.483 56.343 55.803 0.095 0.000 0.984 312 Q CB 1.536 30.353 28.738 0.132 0.000 1.183 312 Q HN 0.544 nan 8.270 nan 0.000 0.537 313 T N -0.638 113.968 114.554 0.087 0.000 2.831 313 T HA 0.289 4.639 4.350 0.000 0.000 0.333 313 T C -1.098 173.653 174.700 0.085 0.000 1.684 313 T CA -0.442 61.705 62.100 0.079 0.000 1.049 313 T CB 1.022 69.942 68.868 0.087 0.000 1.518 313 T HN -0.207 nan 8.240 nan 0.000 0.491 314 K N 1.278 121.723 120.400 0.076 0.000 2.438 314 K HA 0.194 4.514 4.320 0.000 0.000 0.206 314 K C 0.085 176.733 176.600 0.080 0.000 1.081 314 K CA -0.300 56.034 56.287 0.078 0.000 1.053 314 K CB 0.429 32.968 32.500 0.065 0.000 0.908 314 K HN 0.694 nan 8.250 nan 0.000 0.556 315 D N 3.308 123.755 120.400 0.078 0.000 2.339 315 D HA 0.048 4.688 4.640 0.000 0.000 0.256 315 D C -1.766 174.586 176.300 0.087 0.000 1.214 315 D CA -1.576 52.468 54.000 0.073 0.000 0.877 315 D CB 1.833 42.671 40.800 0.063 0.000 1.111 315 D HN -0.128 nan 8.370 nan 0.000 0.478 316 P HA -0.144 nan 4.420 nan 0.000 0.218 316 P C 1.226 178.580 177.300 0.091 0.000 1.149 316 P CA 1.151 64.307 63.100 0.093 0.000 0.817 316 P CB 0.281 32.035 31.700 0.091 0.000 0.785 317 Q N -0.260 119.585 119.800 0.076 0.000 2.096 317 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 317 Q C 2.317 178.373 176.000 0.094 0.000 0.982 317 Q CA 1.369 57.215 55.803 0.073 0.000 0.850 317 Q CB -0.539 28.232 28.738 0.054 0.000 0.901 317 Q HN 0.451 nan 8.270 nan 0.000 0.422 318 Q N 0.035 119.894 119.800 0.099 0.000 2.230 318 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 318 Q C 1.999 178.101 176.000 0.170 0.000 0.963 318 Q CA 0.689 56.562 55.803 0.117 0.000 0.866 318 Q CB 0.088 28.885 28.738 0.099 0.000 0.931 318 Q HN 0.437 nan 8.270 nan 0.000 0.452 319 I N 0.350 121.030 120.570 0.184 0.000 2.353 319 I HA -0.265 3.905 4.170 0.000 0.000 0.248 319 I C 2.475 178.805 176.117 0.356 0.000 1.119 319 I CA 0.871 62.335 61.300 0.275 0.000 1.417 319 I CB -0.044 38.095 38.000 0.231 0.000 1.078 319 I HN 0.183 nan 8.210 nan 0.000 0.421 320 Q N 1.109 121.039 119.800 0.217 0.000 2.050 320 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 320 Q C 2.131 178.276 176.000 0.241 0.000 0.980 320 Q CA 1.879 57.800 55.803 0.198 0.000 0.840 320 Q CB -0.219 28.584 28.738 0.108 0.000 0.898 320 Q HN 0.423 nan 8.270 nan 0.000 0.424 321 Q N -0.509 119.401 119.800 0.184 0.000 2.112 321 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 321 Q C 2.080 178.195 176.000 0.192 0.000 0.987 321 Q CA 1.760 57.652 55.803 0.148 0.000 0.858 321 Q CB -0.198 28.605 28.738 0.109 0.000 0.905 321 Q HN 0.455 nan 8.270 nan 0.000 0.420 322 I N -0.628 120.114 120.570 0.287 0.000 2.286 322 I HA -0.255 3.915 4.170 0.000 0.000 0.248 322 I C 1.472 177.784 176.117 0.324 0.000 1.115 322 I CA 1.029 62.562 61.300 0.389 0.000 1.392 322 I CB -0.044 38.181 38.000 0.375 0.000 1.065 322 I HN 0.158 nan 8.210 nan 0.000 0.418 323 F N 0.652 120.723 119.950 0.202 0.000 2.502 323 F HA -0.081 4.446 4.527 0.000 0.000 0.298 323 F C 1.985 177.847 175.800 0.103 0.000 1.111 323 F CA 0.817 58.918 58.000 0.168 0.000 1.445 323 F CB -0.331 38.749 39.000 0.133 0.000 1.081 323 F HN 0.119 nan 8.300 nan 0.000 0.558 324 N N -0.618 118.204 118.700 0.205 0.000 2.422 324 N HA -0.010 4.730 4.740 0.000 0.000 0.181 324 N C 1.283 176.767 175.510 -0.044 0.000 1.080 324 N CA 0.594 53.695 53.050 0.084 0.000 0.893 324 N CB 0.041 38.568 38.487 0.065 0.000 0.973 324 N HN 0.413 nan 8.380 nan 0.000 0.456 325 Q N -1.413 118.301 119.800 -0.144 0.000 2.322 325 Q HA 0.187 4.527 4.340 0.000 0.000 0.250 325 Q C -0.324 175.273 176.000 -0.670 0.000 0.853 325 Q CA 0.167 55.696 55.803 -0.457 0.000 0.951 325 Q CB 0.885 29.219 28.738 -0.673 0.000 1.114 325 Q HN 0.239 nan 8.270 nan 0.000 0.523 326 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 326 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758