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 1vli_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAFQIANKTV GKDAPVFIIA EAGINHDGKL DQAFALIDAA AEAGADAVKF DATA SEQUENCE QXFQADRXYQ KDPXXXXXXX XXDVSIFSLV QSXEXPAEWI LPLLDYCREK DATA SEQUENCE QVIFLSTVCD EGSADLLQST SPSAFKIASY EINHLPLLKY VARLNRPXIF DATA SEQUENCE STAGAEISDV HEAWRTIRAE GNNQIAIXHC VAKYPAPPEY SNLSVIPXLA DATA SEQUENCE AAFPEAVIGF SDHSEHPTEA PCAAVRLGAK LIEKHFTIDK NLPGADHSFA DATA SEQUENCE LNPDELKEXV DGIRKTEAEL KQGITKPVSE KLLGSSYKTT TAIEGEIRNF DATA SEQUENCE AYRGIFTTAP IQKGEAFSED NIAVLRPGQK PQGLHPRFFE LLTSGVRAVR DATA SEQUENCE DIPADTGIVW DDILLKD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.083 0.000 1.274 2 A CA 0.000 52.108 52.037 0.119 0.000 0.836 2 A CB 0.000 19.079 19.000 0.132 0.000 0.831 3 A N 1.650 124.537 122.820 0.111 0.000 2.604 3 A HA 1.047 5.367 4.320 -0.000 0.000 0.295 3 A C -0.887 176.786 177.584 0.148 0.000 1.067 3 A CA -0.166 51.878 52.037 0.011 0.000 0.683 3 A CB 1.029 20.022 19.000 -0.012 0.000 1.281 3 A HN 2.113 nan 8.150 nan 0.000 0.407 4 F N -1.397 118.542 119.950 -0.018 0.000 2.877 4 F HA 0.737 5.264 4.527 -0.000 0.000 0.319 4 F C -1.225 174.544 175.800 -0.052 0.000 1.174 4 F CA -1.013 56.970 58.000 -0.029 0.000 0.903 4 F CB 1.090 40.073 39.000 -0.029 0.000 1.357 4 F HN 0.370 nan 8.300 nan 0.000 0.472 5 Q N 1.929 121.875 119.800 0.243 0.000 2.325 5 Q HA 0.519 4.858 4.340 -0.000 0.000 0.262 5 Q C -0.949 175.120 176.000 0.115 0.000 0.968 5 Q CA -0.302 55.553 55.803 0.087 0.000 0.877 5 Q CB 2.392 31.174 28.738 0.072 0.000 1.253 5 Q HN 0.686 nan 8.270 nan 0.000 0.448 6 I N 2.268 122.814 120.570 -0.039 0.000 2.297 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 6 I C 0.963 177.089 176.117 0.015 0.000 1.033 6 I CA -0.018 61.247 61.300 -0.058 0.000 1.253 6 I CB 0.671 38.470 38.000 -0.334 0.000 1.396 6 I HN 0.847 nan 8.210 nan 0.000 0.476 7 A N 6.484 129.328 122.820 0.040 0.000 5.218 7 A HA -0.331 3.989 4.320 -0.000 0.000 0.318 7 A C 1.174 178.787 177.584 0.049 0.000 1.887 7 A CA 1.664 53.734 52.037 0.055 0.000 0.712 7 A CB -1.223 17.827 19.000 0.084 0.000 1.343 7 A HN 0.934 nan 8.150 nan 0.000 0.377 8 N N 1.016 119.751 118.700 0.058 0.000 2.279 8 N HA 0.298 5.038 4.740 -0.000 0.000 0.226 8 N C -0.113 175.426 175.510 0.048 0.000 1.126 8 N CA 0.790 53.868 53.050 0.046 0.000 0.846 8 N CB 0.333 38.844 38.487 0.039 0.000 1.050 8 N HN 0.686 nan 8.380 nan 0.000 0.502 9 K N -0.040 120.393 120.400 0.056 0.000 2.443 9 K HA 0.347 4.667 4.320 -0.000 0.000 0.252 9 K C -0.955 175.643 176.600 -0.002 0.000 0.933 9 K CA -0.500 55.826 56.287 0.065 0.000 0.792 9 K CB 1.970 34.578 32.500 0.179 0.000 1.185 9 K HN -0.069 nan 8.250 nan 0.000 0.425 10 T N 1.540 116.084 114.554 -0.016 0.000 2.910 10 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 10 T C -0.437 174.171 174.700 -0.154 0.000 1.015 10 T CA -0.566 61.480 62.100 -0.090 0.000 1.094 10 T CB 0.933 69.767 68.868 -0.057 0.000 0.968 10 T HN 0.156 nan 8.240 nan 0.000 0.521 11 V N 1.969 121.673 119.914 -0.350 0.000 2.577 11 V HA 0.822 4.942 4.120 -0.000 0.000 0.303 11 V C 0.596 176.417 176.094 -0.454 0.000 1.042 11 V CA 0.009 62.030 62.300 -0.466 0.000 0.872 11 V CB 0.879 32.178 31.823 -0.872 0.000 0.998 11 V HN 1.343 nan 8.190 nan 0.000 0.423 12 G N 2.720 111.376 108.800 -0.241 0.000 2.378 12 G HA2 0.010 3.970 3.960 -0.000 0.000 0.198 12 G HA3 0.010 3.970 3.960 -0.000 0.000 0.198 12 G C -0.262 174.594 174.900 -0.074 0.000 1.223 12 G CA -0.293 44.717 45.100 -0.151 0.000 1.088 12 G HN 0.955 nan 8.290 nan 0.000 0.530 13 K N 1.127 121.504 120.400 -0.039 0.000 2.441 13 K HA 0.300 4.620 4.320 -0.000 0.000 0.273 13 K C 1.205 177.794 176.600 -0.019 0.000 1.090 13 K CA 1.793 58.070 56.287 -0.016 0.000 1.158 13 K CB -0.751 31.750 32.500 0.001 0.000 0.847 13 K HN 1.304 nan 8.250 nan 0.000 0.483 14 D N -0.870 119.522 120.400 -0.014 0.000 2.705 14 D HA -0.203 4.437 4.640 -0.000 0.000 0.187 14 D C 0.180 176.472 176.300 -0.013 0.000 1.015 14 D CA 1.867 55.861 54.000 -0.011 0.000 1.030 14 D CB -1.724 39.072 40.800 -0.006 0.000 1.100 14 D HN 0.889 nan 8.370 nan 0.000 0.439 15 A N 0.744 123.550 122.820 -0.023 0.000 2.351 15 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 15 A C -2.119 175.460 177.584 -0.008 0.000 1.087 15 A CA -0.784 51.240 52.037 -0.021 0.000 0.798 15 A CB 0.292 19.263 19.000 -0.048 0.000 1.033 15 A HN -0.086 nan 8.150 nan 0.000 0.488 16 P HA 0.186 nan 4.420 nan 0.000 0.269 16 P C -0.389 176.929 177.300 0.029 0.000 1.215 16 P CA -0.250 62.856 63.100 0.011 0.000 0.780 16 P CB 0.296 32.002 31.700 0.010 0.000 0.898 17 V N 3.166 123.094 119.914 0.024 0.000 2.617 17 V HA -0.108 4.012 4.120 -0.000 0.000 0.304 17 V C 0.448 176.583 176.094 0.069 0.000 1.040 17 V CA 0.573 62.899 62.300 0.044 0.000 1.149 17 V CB -0.895 30.944 31.823 0.028 0.000 0.914 17 V HN 0.389 nan 8.190 nan 0.000 0.487 18 F N 6.458 126.376 119.950 -0.052 0.000 2.404 18 F HA 0.543 5.070 4.527 -0.000 0.000 0.358 18 F C 0.164 175.937 175.800 -0.044 0.000 1.120 18 F CA -0.556 57.411 58.000 -0.055 0.000 1.144 18 F CB 0.515 39.472 39.000 -0.072 0.000 1.133 18 F HN 0.321 nan 8.300 nan 0.000 0.495 19 I N 7.924 128.219 120.570 -0.459 0.000 2.321 19 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 19 I C -0.542 175.331 176.117 -0.406 0.000 0.998 19 I CA -0.501 60.611 61.300 -0.312 0.000 1.227 19 I CB 1.283 39.147 38.000 -0.227 0.000 1.368 19 I HN 0.411 nan 8.210 nan 0.000 0.466 20 I N 6.149 126.590 120.570 -0.215 0.000 2.328 20 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 20 I C 0.416 176.439 176.117 -0.156 0.000 1.012 20 I CA -0.431 60.769 61.300 -0.167 0.000 1.195 20 I CB 1.465 39.437 38.000 -0.047 0.000 1.350 20 I HN 0.602 nan 8.210 nan 0.000 0.464 21 A N 5.225 127.930 122.820 -0.191 0.000 2.309 21 A HA 0.391 4.711 4.320 -0.000 0.000 0.290 21 A C 0.020 177.614 177.584 0.017 0.000 1.206 21 A CA -0.288 51.649 52.037 -0.166 0.000 0.850 21 A CB 0.287 18.959 19.000 -0.547 0.000 1.118 21 A HN 0.731 nan 8.150 nan 0.000 0.523 22 E N 2.909 123.138 120.200 0.047 0.000 2.035 22 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 22 E C 0.540 177.007 176.600 -0.223 0.000 0.953 22 E CA 0.157 56.443 56.400 -0.190 0.000 0.777 22 E CB 0.916 30.345 29.700 -0.451 0.000 1.104 22 E HN 0.535 nan 8.360 nan 0.000 0.408 23 A N 4.161 126.747 122.820 -0.390 0.000 2.021 23 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 23 A C 1.686 178.992 177.584 -0.464 0.000 1.163 23 A CA 0.950 52.575 52.037 -0.688 0.000 0.676 23 A CB -1.006 17.340 19.000 -1.092 0.000 0.818 23 A HN 1.093 nan 8.150 nan 0.000 0.453 24 G N 0.378 108.969 108.800 -0.349 0.000 2.602 24 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.310 24 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.310 24 G C 0.814 175.666 174.900 -0.081 0.000 1.183 24 G CA 1.220 46.211 45.100 -0.181 0.000 0.979 24 G HN 1.452 nan 8.290 nan 0.000 0.545 25 I N -1.725 118.735 120.570 -0.184 0.000 4.009 25 I HA 0.451 4.621 4.170 -0.000 0.000 0.331 25 I C 0.969 176.751 176.117 -0.557 0.000 1.462 25 I CA 0.093 61.179 61.300 -0.357 0.000 1.117 25 I CB 0.444 38.315 38.000 -0.215 0.000 1.091 25 I HN 0.151 nan 8.210 nan 0.000 0.410 26 N N 2.095 120.558 118.700 -0.395 0.000 2.626 26 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 26 N C 1.280 176.773 175.510 -0.028 0.000 1.213 26 N CA 0.904 53.755 53.050 -0.331 0.000 0.914 26 N CB -0.637 37.593 38.487 -0.429 0.000 0.994 26 N HN 0.756 nan 8.380 nan 0.000 0.447 27 H N -1.484 117.681 119.070 0.158 0.000 2.551 27 H HA 0.171 4.727 4.556 -0.000 0.000 0.266 27 H C -0.147 175.291 175.328 0.184 0.000 0.977 27 H CA -0.021 56.140 56.048 0.187 0.000 1.163 27 H CB -0.049 29.868 29.762 0.258 0.000 1.381 27 H HN -0.168 nan 8.280 nan 0.000 0.581 28 D N 0.243 120.717 120.400 0.124 0.000 2.811 28 D HA -0.174 4.466 4.640 -0.000 0.000 0.231 28 D C 1.407 177.880 176.300 0.289 0.000 1.157 28 D CA 1.562 55.664 54.000 0.170 0.000 0.716 28 D CB -1.680 39.209 40.800 0.150 0.000 1.077 28 D HN 0.898 nan 8.370 nan 0.000 0.428 29 G N -0.484 108.669 108.800 0.589 0.000 2.153 29 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 29 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 29 G C 0.127 175.344 174.900 0.528 0.000 0.994 29 G CA 0.713 46.108 45.100 0.491 0.000 0.698 29 G HN 0.457 nan 8.290 nan 0.000 0.521 30 K N -0.112 120.553 120.400 0.441 0.000 2.339 30 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 30 K C 1.060 177.512 176.600 -0.246 0.000 0.986 30 K CA -0.894 55.483 56.287 0.150 0.000 0.866 30 K CB 1.942 34.490 32.500 0.079 0.000 1.103 30 K HN 0.080 nan 8.250 nan 0.000 0.441 31 L N 4.046 124.869 121.223 -0.667 0.000 2.079 31 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 31 L C 1.762 177.972 176.870 -1.099 0.000 1.081 31 L CA 2.125 56.033 54.840 -1.554 0.000 0.752 31 L CB -0.325 40.779 42.059 -1.593 0.000 0.896 31 L HN 0.729 nan 8.230 nan 0.000 0.433 32 D N -1.319 118.758 120.400 -0.538 0.000 2.178 32 D HA -0.295 4.344 4.640 -0.000 0.000 0.202 32 D C 1.917 178.129 176.300 -0.147 0.000 0.974 32 D CA 1.237 55.090 54.000 -0.244 0.000 0.841 32 D CB -0.357 40.397 40.800 -0.076 0.000 0.953 32 D HN 0.621 nan 8.370 nan 0.000 0.478 33 Q N 0.516 120.233 119.800 -0.139 0.000 2.172 33 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 33 Q C 2.237 178.255 176.000 0.031 0.000 0.964 33 Q CA 1.139 56.940 55.803 -0.003 0.000 0.855 33 Q CB -0.033 28.741 28.738 0.061 0.000 0.918 33 Q HN 0.333 nan 8.270 nan 0.000 0.444 34 A N 0.205 122.932 122.820 -0.156 0.000 1.877 34 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 34 A C 1.629 179.228 177.584 0.025 0.000 1.186 34 A CA 1.210 53.179 52.037 -0.113 0.000 0.620 34 A CB -0.826 17.790 19.000 -0.640 0.000 0.822 34 A HN 0.441 nan 8.150 nan 0.000 0.443 35 F N 0.259 120.143 119.950 -0.110 0.000 2.171 35 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 35 F C 2.774 178.665 175.800 0.152 0.000 1.090 35 F CA 0.434 58.391 58.000 -0.072 0.000 1.293 35 F CB -1.030 37.699 39.000 -0.452 0.000 1.013 35 F HN 0.270 nan 8.300 nan 0.000 0.486 36 A N -0.112 122.873 122.820 0.276 0.000 1.969 36 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 36 A C 2.292 180.063 177.584 0.311 0.000 1.169 36 A CA 1.098 53.286 52.037 0.250 0.000 0.635 36 A CB -0.979 18.117 19.000 0.161 0.000 0.810 36 A HN 0.360 nan 8.150 nan 0.000 0.445 37 L N -0.334 121.097 121.223 0.346 0.000 2.005 37 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 37 L C 2.457 179.690 176.870 0.606 0.000 1.072 37 L CA 1.336 56.449 54.840 0.455 0.000 0.744 37 L CB -0.540 41.679 42.059 0.268 0.000 0.895 37 L HN 0.373 nan 8.230 nan 0.000 0.433 38 I N -0.068 120.850 120.570 0.580 0.000 2.113 38 I HA -0.413 3.757 4.170 -0.000 0.000 0.242 38 I C 2.208 178.506 176.117 0.303 0.000 1.057 38 I CA 1.580 63.168 61.300 0.481 0.000 1.314 38 I CB -0.645 37.713 38.000 0.597 0.000 1.022 38 I HN 0.374 nan 8.210 nan 0.000 0.408 39 D N 0.961 121.560 120.400 0.331 0.000 2.104 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 39 D C 2.244 178.620 176.300 0.128 0.000 0.994 39 D CA 1.816 55.937 54.000 0.202 0.000 0.830 39 D CB -0.224 40.709 40.800 0.222 0.000 0.959 39 D HN 0.416 nan 8.370 nan 0.000 0.452 40 A N 1.157 124.088 122.820 0.185 0.000 1.902 40 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 40 A C 2.351 179.882 177.584 -0.089 0.000 1.181 40 A CA 2.467 54.575 52.037 0.117 0.000 0.623 40 A CB -0.745 18.436 19.000 0.301 0.000 0.818 40 A HN 0.254 nan 8.150 nan 0.000 0.443 41 A N -0.133 122.569 122.820 -0.197 0.000 1.877 41 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 41 A C 2.538 180.000 177.584 -0.203 0.000 1.186 41 A CA 2.301 54.100 52.037 -0.397 0.000 0.620 41 A CB -1.107 17.689 19.000 -0.341 0.000 0.822 41 A HN 1.080 nan 8.150 nan 0.000 0.443 42 A N -0.214 122.549 122.820 -0.096 0.000 1.858 42 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 42 A C 1.917 179.455 177.584 -0.076 0.000 1.190 42 A CA 1.800 53.788 52.037 -0.081 0.000 0.617 42 A CB -0.632 18.330 19.000 -0.063 0.000 0.827 42 A HN 0.613 nan 8.150 nan 0.000 0.443 43 E N -0.274 119.895 120.200 -0.052 0.000 2.110 43 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 43 E C 2.126 178.691 176.600 -0.058 0.000 0.988 43 E CA 0.941 57.318 56.400 -0.039 0.000 0.804 43 E CB -0.278 29.416 29.700 -0.010 0.000 0.745 43 E HN 0.615 nan 8.360 nan 0.000 0.458 44 A N 0.325 123.091 122.820 -0.090 0.000 2.121 44 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 44 A C 1.848 179.367 177.584 -0.109 0.000 1.154 44 A CA 1.082 53.056 52.037 -0.106 0.000 0.679 44 A CB -0.602 18.301 19.000 -0.163 0.000 0.795 44 A HN 0.362 nan 8.150 nan 0.000 0.458 45 G N -2.020 106.712 108.800 -0.114 0.000 2.149 45 G HA2 0.125 4.085 3.960 -0.000 0.000 0.235 45 G HA3 0.125 4.085 3.960 -0.000 0.000 0.235 45 G C 0.368 175.179 174.900 -0.148 0.000 1.018 45 G CA 0.395 45.428 45.100 -0.110 0.000 0.728 45 G HN 1.545 nan 8.290 nan 0.000 0.508 46 A N -0.553 122.153 122.820 -0.191 0.000 2.406 46 A HA 0.577 4.897 4.320 -0.000 0.000 0.243 46 A C 1.212 178.638 177.584 -0.264 0.000 1.082 46 A CA 0.697 52.587 52.037 -0.245 0.000 0.786 46 A CB 0.398 19.223 19.000 -0.291 0.000 1.029 46 A HN 0.208 nan 8.150 nan 0.000 0.495 47 D N -0.200 119.959 120.400 -0.401 0.000 2.277 47 D HA 0.298 4.938 4.640 -0.000 0.000 0.209 47 D C 0.589 176.656 176.300 -0.389 0.000 0.970 47 D CA 1.616 55.319 54.000 -0.495 0.000 0.874 47 D CB 0.346 40.506 40.800 -1.068 0.000 0.982 47 D HN 0.674 nan 8.370 nan 0.000 0.504 48 A N 0.237 122.833 122.820 -0.373 0.000 2.539 48 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 48 A C -1.435 176.077 177.584 -0.121 0.000 1.073 48 A CA -0.557 51.385 52.037 -0.158 0.000 0.700 48 A CB 2.473 21.430 19.000 -0.072 0.000 1.296 48 A HN -0.069 nan 8.150 nan 0.000 0.405 49 V N 1.085 120.981 119.914 -0.030 0.000 2.638 49 V HA 0.749 4.869 4.120 -0.000 0.000 0.306 49 V C -0.748 175.274 176.094 -0.119 0.000 1.052 49 V CA -0.581 61.703 62.300 -0.027 0.000 0.885 49 V CB 1.728 33.632 31.823 0.135 0.000 0.999 49 V HN 1.031 nan 8.190 nan 0.000 0.424 50 K N 5.744 125.997 120.400 -0.245 0.000 2.323 50 K HA 0.658 4.978 4.320 -0.000 0.000 0.259 50 K C -1.846 174.474 176.600 -0.467 0.000 0.947 50 K CA -0.323 55.771 56.287 -0.322 0.000 0.819 50 K CB 1.352 33.718 32.500 -0.224 0.000 1.109 50 K HN 0.508 nan 8.250 nan 0.000 0.429 51 F N 1.989 121.807 119.950 -0.219 0.000 2.508 51 F HA 0.352 4.879 4.527 -0.000 0.000 0.325 51 F C 0.784 176.564 175.800 -0.033 0.000 1.090 51 F CA -0.578 57.402 58.000 -0.034 0.000 0.945 51 F CB 2.118 41.209 39.000 0.152 0.000 1.156 51 F HN 0.529 nan 8.300 nan 0.000 0.463 55 Q N 0.891 120.811 119.800 0.199 0.000 2.354 55 Q HA 0.559 4.899 4.340 -0.000 0.000 0.244 55 Q C 0.833 176.924 176.000 0.151 0.000 0.969 55 Q CA 0.245 56.128 55.803 0.133 0.000 0.885 55 Q CB 1.670 30.463 28.738 0.093 0.000 1.241 55 Q HN 0.858 nan 8.270 nan 0.000 0.461 56 A N 2.689 125.598 122.820 0.149 0.000 2.014 56 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 56 A C 1.138 178.896 177.584 0.289 0.000 1.163 56 A CA 1.639 53.806 52.037 0.216 0.000 0.652 56 A CB -0.281 18.864 19.000 0.242 0.000 0.808 56 A HN 0.857 nan 8.150 nan 0.000 0.449 57 D N 0.556 121.077 120.400 0.201 0.000 2.133 57 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 57 D C 1.527 177.932 176.300 0.175 0.000 0.997 57 D CA 1.501 55.616 54.000 0.192 0.000 0.840 57 D CB -0.414 40.441 40.800 0.090 0.000 0.947 57 D HN 0.755 nan 8.370 nan 0.000 0.452 61 Q N 1.314 121.122 119.800 0.013 0.000 2.289 61 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 61 Q C -1.081 174.908 176.000 -0.019 0.000 1.038 61 Q CA -1.220 54.573 55.803 -0.017 0.000 0.812 61 Q CB 2.783 31.526 28.738 0.009 0.000 1.300 61 Q HN 0.179 nan 8.270 nan 0.000 0.427 62 K N 2.114 122.501 120.400 -0.021 0.000 2.412 62 K HA 0.099 4.418 4.320 -0.000 0.000 0.281 62 K C -0.745 175.856 176.600 0.001 0.000 1.027 62 K CA 0.052 56.331 56.287 -0.013 0.000 0.989 62 K CB 0.571 33.071 32.500 -0.000 0.000 0.935 62 K HN 0.613 nan 8.250 nan 0.000 0.475 63 D N 5.281 125.682 120.400 0.001 0.000 2.303 63 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 63 D C -1.592 174.715 176.300 0.011 0.000 1.068 63 D CA -1.230 52.776 54.000 0.010 0.000 0.830 63 D CB 1.224 42.032 40.800 0.014 0.000 1.109 63 D HN 0.467 nan 8.370 nan 0.000 0.496 75 V N 1.720 121.639 119.914 0.008 0.000 2.572 75 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 75 V C 1.045 177.137 176.094 -0.002 0.000 1.039 75 V CA 0.551 62.856 62.300 0.008 0.000 1.055 75 V CB 1.354 33.180 31.823 0.005 0.000 0.969 75 V HN 0.919 nan 8.190 nan 0.000 0.482 76 S N 4.741 120.447 115.700 0.011 0.000 2.548 76 S HA 0.088 4.558 4.470 -0.000 0.000 0.277 76 S C 1.416 175.974 174.600 -0.070 0.000 1.315 76 S CA -0.088 58.109 58.200 -0.005 0.000 1.050 76 S CB 1.199 64.452 63.200 0.089 0.000 0.918 76 S HN 1.383 nan 8.310 nan 0.000 0.497 77 I N 3.735 124.169 120.570 -0.228 0.000 2.454 77 I HA 0.022 4.192 4.170 -0.000 0.000 0.254 77 I C 1.493 177.455 176.117 -0.257 0.000 1.156 77 I CA 1.212 62.336 61.300 -0.294 0.000 1.433 77 I CB -2.097 35.650 38.000 -0.422 0.000 1.082 77 I HN 0.805 nan 8.210 nan 0.000 0.432 78 F N 2.592 122.545 119.950 0.004 0.000 2.325 78 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 78 F C 2.861 178.661 175.800 -0.001 0.000 1.090 78 F CA 1.359 59.358 58.000 -0.002 0.000 1.392 78 F CB -1.040 37.959 39.000 -0.002 0.000 1.053 78 F HN 0.419 nan 8.300 nan 0.000 0.521 79 S N -0.093 115.695 115.700 0.147 0.000 2.406 79 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 79 S C 2.022 176.655 174.600 0.055 0.000 1.030 79 S CA 0.406 58.659 58.200 0.089 0.000 0.958 79 S CB -0.941 62.301 63.200 0.070 0.000 0.811 79 S HN 0.346 nan 8.310 nan 0.000 0.489 80 L N 2.157 123.398 121.223 0.030 0.000 1.997 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 80 L C 2.889 179.782 176.870 0.038 0.000 1.074 80 L CA 1.923 56.780 54.840 0.029 0.000 0.763 80 L CB -1.062 41.001 42.059 0.007 0.000 0.890 80 L HN 0.466 nan 8.230 nan 0.000 0.434 81 V N -3.457 116.471 119.914 0.022 0.000 2.720 81 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 81 V C 2.254 178.352 176.094 0.007 0.000 1.082 81 V CA 1.248 63.553 62.300 0.008 0.000 1.101 81 V CB -0.667 31.158 31.823 0.002 0.000 0.693 81 V HN 0.453 nan 8.190 nan 0.000 0.479 82 Q N 1.043 120.860 119.800 0.029 0.000 2.364 82 Q HA 0.095 4.435 4.340 -0.000 0.000 0.207 82 Q C 1.548 177.563 176.000 0.024 0.000 0.970 82 Q CA 1.221 57.037 55.803 0.021 0.000 0.888 82 Q CB -0.107 28.650 28.738 0.032 0.000 0.951 82 Q HN 0.764 nan 8.270 nan 0.000 0.469 88 A N 1.781 124.476 122.820 -0.209 0.000 2.032 88 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 88 A C 1.563 179.121 177.584 -0.043 0.000 1.165 88 A CA 2.035 54.007 52.037 -0.108 0.000 0.645 88 A CB -0.376 18.583 19.000 -0.069 0.000 0.807 88 A HN 0.715 nan 8.150 nan 0.000 0.453 89 E N -1.503 118.691 120.200 -0.011 0.000 2.482 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 89 E C 1.228 177.935 176.600 0.178 0.000 1.047 89 E CA 0.455 56.899 56.400 0.073 0.000 0.869 89 E CB -0.360 29.390 29.700 0.083 0.000 0.836 89 E HN 0.784 nan 8.360 nan 0.000 0.520 90 W N 1.144 122.357 121.300 -0.144 0.000 2.476 90 W HA 0.114 4.774 4.660 -0.000 0.000 0.281 90 W C 2.105 178.503 176.519 -0.201 0.000 1.230 90 W CA -0.213 57.009 57.345 -0.205 0.000 1.287 90 W CB -0.311 28.971 29.460 -0.297 0.000 1.108 90 W HN 0.016 nan 8.180 nan 0.000 0.567 91 I N 0.014 120.608 120.570 0.041 0.000 2.142 91 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 91 I C 2.239 178.275 176.117 -0.135 0.000 1.078 91 I CA 1.409 62.650 61.300 -0.099 0.000 1.343 91 I CB -1.614 36.322 38.000 -0.107 0.000 1.046 91 I HN -0.035 nan 8.210 nan 0.000 0.405 92 L N 0.513 121.695 121.223 -0.068 0.000 1.989 92 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 92 L C 0.032 176.885 176.870 -0.028 0.000 1.071 92 L CA 1.779 56.586 54.840 -0.055 0.000 0.749 92 L CB -2.391 39.653 42.059 -0.025 0.000 0.890 92 L HN 0.169 nan 8.230 nan 0.000 0.431 93 P HA -0.207 nan 4.420 nan 0.000 0.215 93 P C 2.031 179.421 177.300 0.151 0.000 1.157 93 P CA 1.503 64.653 63.100 0.083 0.000 0.874 93 P CB 0.025 31.797 31.700 0.119 0.000 0.790 94 L N -1.920 119.337 121.223 0.057 0.000 2.012 94 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 94 L C 2.348 179.236 176.870 0.029 0.000 1.073 94 L CA 1.320 56.196 54.840 0.059 0.000 0.748 94 L CB -1.061 40.877 42.059 -0.202 0.000 0.891 94 L HN -0.025 nan 8.230 nan 0.000 0.431 95 L N -0.461 120.667 121.223 -0.158 0.000 2.012 95 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 95 L C 2.308 179.170 176.870 -0.012 0.000 1.073 95 L CA 1.752 56.496 54.840 -0.161 0.000 0.748 95 L CB -0.988 40.926 42.059 -0.240 0.000 0.891 95 L HN 0.256 nan 8.230 nan 0.000 0.431 96 D N -1.636 118.770 120.400 0.010 0.000 2.116 96 D HA -0.280 4.359 4.640 -0.000 0.000 0.193 96 D C 2.120 178.466 176.300 0.077 0.000 0.998 96 D CA 1.388 55.409 54.000 0.036 0.000 0.836 96 D CB -0.000 40.819 40.800 0.032 0.000 0.951 96 D HN 0.353 nan 8.370 nan 0.000 0.449 97 Y N 0.835 121.120 120.300 -0.024 0.000 2.314 97 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 97 Y C 2.464 178.381 175.900 0.030 0.000 1.129 97 Y CA 0.568 58.640 58.100 -0.047 0.000 1.201 97 Y CB -0.414 37.997 38.460 -0.082 0.000 0.999 97 Y HN 0.046 nan 8.280 nan 0.000 0.541 98 C N -0.316 119.042 119.300 0.097 0.000 2.432 98 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 98 C C 2.795 177.782 174.990 -0.006 0.000 1.249 98 C CA 1.476 60.537 59.018 0.072 0.000 1.725 98 C CB -1.141 26.729 27.740 0.216 0.000 2.028 98 C HN 0.510 nan 8.230 nan 0.000 0.477 99 R N 1.196 121.699 120.500 0.006 0.000 2.096 99 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 99 R C 2.161 178.431 176.300 -0.050 0.000 1.127 99 R CA 1.969 58.065 56.100 -0.007 0.000 0.968 99 R CB -0.281 30.020 30.300 0.003 0.000 0.861 99 R HN 0.814 nan 8.270 nan 0.000 0.440 100 E N -0.490 119.652 120.200 -0.096 0.000 2.299 100 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 100 E C 0.754 177.241 176.600 -0.189 0.000 0.998 100 E CA 0.601 56.924 56.400 -0.127 0.000 0.851 100 E CB 0.301 29.934 29.700 -0.112 0.000 0.795 100 E HN 0.035 nan 8.360 nan 0.000 0.492 101 K N 0.794 121.032 120.400 -0.269 0.000 2.417 101 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 101 K C -0.129 176.394 176.600 -0.129 0.000 1.023 101 K CA 0.089 56.228 56.287 -0.247 0.000 1.122 101 K CB 0.278 32.557 32.500 -0.369 0.000 0.850 101 K HN 0.221 nan 8.250 nan 0.000 0.521 102 Q N 0.048 119.794 119.800 -0.089 0.000 2.453 102 Q HA -0.168 4.172 4.340 -0.000 0.000 0.294 102 Q C -0.304 175.676 176.000 -0.033 0.000 1.295 102 Q CA 0.534 56.309 55.803 -0.046 0.000 0.853 102 Q CB -1.620 27.092 28.738 -0.044 0.000 1.193 102 Q HN 0.305 nan 8.270 nan 0.000 0.461 103 V N -3.153 116.752 119.914 -0.016 0.000 2.815 103 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 103 V C 0.095 176.237 176.094 0.080 0.000 1.064 103 V CA -1.113 61.192 62.300 0.008 0.000 0.952 103 V CB 2.116 33.936 31.823 -0.004 0.000 1.020 103 V HN 0.228 nan 8.190 nan 0.000 0.439 104 I N 3.682 124.310 120.570 0.096 0.000 2.304 104 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 104 I C -0.297 175.945 176.117 0.208 0.000 1.018 104 I CA -0.270 61.132 61.300 0.169 0.000 1.260 104 I CB 1.150 39.282 38.000 0.219 0.000 1.390 104 I HN 0.732 nan 8.210 nan 0.000 0.475 105 F N 8.158 128.180 119.950 0.119 0.000 2.495 105 F HA 0.468 4.995 4.527 -0.000 0.000 0.365 105 F C -0.766 175.112 175.800 0.129 0.000 1.090 105 F CA 0.150 58.244 58.000 0.156 0.000 1.235 105 F CB 0.365 39.454 39.000 0.148 0.000 1.119 105 F HN 0.243 nan 8.300 nan 0.000 0.562 106 L N 5.432 126.331 121.223 -0.540 0.000 2.388 106 L HA 0.540 4.880 4.340 -0.000 0.000 0.264 106 L C -0.411 176.110 176.870 -0.581 0.000 0.998 106 L CA -0.685 53.927 54.840 -0.380 0.000 0.817 106 L CB 2.079 44.064 42.059 -0.123 0.000 1.338 106 L HN 0.630 nan 8.230 nan 0.000 0.414 107 S N -0.458 115.102 115.700 -0.233 0.000 2.806 107 S HA 0.709 5.179 4.470 -0.000 0.000 0.306 107 S C -1.088 173.563 174.600 0.085 0.000 1.167 107 S CA -0.347 57.814 58.200 -0.065 0.000 0.847 107 S CB 2.296 65.546 63.200 0.082 0.000 1.216 107 S HN 0.577 nan 8.310 nan 0.000 0.532 108 T N 1.625 116.280 114.554 0.168 0.000 2.829 108 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 108 T C -0.487 174.381 174.700 0.280 0.000 0.999 108 T CA -0.546 61.666 62.100 0.187 0.000 0.983 108 T CB 1.214 70.157 68.868 0.125 0.000 0.968 108 T HN 0.729 nan 8.240 nan 0.000 0.446 109 V N -0.200 119.820 119.914 0.177 0.000 2.667 109 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 109 V C 0.662 176.708 176.094 -0.081 0.000 1.048 109 V CA -0.884 61.425 62.300 0.014 0.000 0.928 109 V CB 0.976 32.800 31.823 0.002 0.000 1.004 109 V HN 1.151 nan 8.190 nan 0.000 0.444 110 C N 0.087 119.274 119.300 -0.189 0.000 3.785 110 C HA 0.690 5.150 4.460 -0.000 0.000 0.312 110 C C -0.011 174.851 174.990 -0.213 0.000 1.566 110 C CA 0.285 59.209 59.018 -0.157 0.000 1.837 110 C CB -1.940 25.747 27.740 -0.088 0.000 2.826 110 C HN 1.106 nan 8.230 nan 0.000 0.667 111 D N -0.607 119.601 120.400 -0.319 0.000 2.713 111 D HA 0.282 4.922 4.640 -0.000 0.000 0.306 111 D C 0.218 176.245 176.300 -0.455 0.000 1.299 111 D CA -0.549 53.237 54.000 -0.358 0.000 0.823 111 D CB 0.489 41.145 40.800 -0.239 0.000 1.353 111 D HN -0.182 nan 8.370 nan 0.000 0.447 112 E N -0.049 119.820 120.200 -0.552 0.000 2.085 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 112 E C 2.054 178.378 176.600 -0.460 0.000 0.994 112 E CA 2.090 58.000 56.400 -0.815 0.000 0.801 112 E CB -0.527 28.600 29.700 -0.955 0.000 0.743 112 E HN 0.574 nan 8.360 nan 0.000 0.453 113 G N 0.216 108.824 108.800 -0.319 0.000 2.394 113 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 113 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 113 G C 1.706 176.469 174.900 -0.229 0.000 1.165 113 G CA 1.104 46.083 45.100 -0.202 0.000 0.784 113 G HN 0.417 nan 8.290 nan 0.000 0.535 114 S N 1.473 116.910 115.700 -0.437 0.000 2.382 114 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 114 S C 2.621 176.987 174.600 -0.391 0.000 1.027 114 S CA 1.464 59.138 58.200 -0.875 0.000 0.991 114 S CB -0.555 61.731 63.200 -1.523 0.000 0.823 114 S HN 0.569 nan 8.310 nan 0.000 0.469 115 A N 2.429 125.105 122.820 -0.240 0.000 1.908 115 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 115 A C 1.960 179.622 177.584 0.129 0.000 1.181 115 A CA 1.861 53.881 52.037 -0.028 0.000 0.627 115 A CB -0.893 18.035 19.000 -0.121 0.000 0.818 115 A HN 0.490 nan 8.150 nan 0.000 0.445 116 D N -0.197 120.250 120.400 0.078 0.000 2.149 116 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 116 D C 1.983 178.370 176.300 0.144 0.000 0.972 116 D CA 0.790 54.866 54.000 0.126 0.000 0.835 116 D CB -0.304 40.547 40.800 0.085 0.000 0.966 116 D HN 0.445 nan 8.370 nan 0.000 0.476 117 L N 0.112 121.425 121.223 0.150 0.000 1.994 117 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 117 L C 2.373 179.402 176.870 0.264 0.000 1.071 117 L CA 0.600 55.570 54.840 0.216 0.000 0.745 117 L CB -0.355 41.898 42.059 0.322 0.000 0.892 117 L HN 0.089 nan 8.230 nan 0.000 0.431 118 L N -0.054 121.388 121.223 0.366 0.000 2.046 118 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 118 L C 2.557 179.581 176.870 0.258 0.000 1.077 118 L CA 1.745 56.797 54.840 0.353 0.000 0.747 118 L CB -0.667 41.665 42.059 0.454 0.000 0.896 118 L HN 0.253 nan 8.230 nan 0.000 0.432 119 Q N -0.247 119.742 119.800 0.316 0.000 2.135 119 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 119 Q C 2.270 178.361 176.000 0.151 0.000 0.981 119 Q CA 2.155 58.123 55.803 0.276 0.000 0.856 119 Q CB -0.527 28.377 28.738 0.277 0.000 0.902 119 Q HN 0.712 nan 8.270 nan 0.000 0.425 120 S N -1.538 114.241 115.700 0.131 0.000 2.547 120 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 120 S C 1.483 176.119 174.600 0.059 0.000 0.980 120 S CA 1.012 59.261 58.200 0.083 0.000 0.941 120 S CB -0.617 62.626 63.200 0.071 0.000 0.763 120 S HN 0.529 nan 8.310 nan 0.000 0.532 121 T N -2.054 112.539 114.554 0.066 0.000 3.145 121 T HA 0.347 4.697 4.350 -0.000 0.000 0.255 121 T C 0.342 175.057 174.700 0.025 0.000 1.039 121 T CA 0.141 62.259 62.100 0.031 0.000 0.928 121 T CB -0.624 68.254 68.868 0.017 0.000 1.029 121 T HN 0.256 nan 8.240 nan 0.000 0.554 122 S N 2.675 118.395 115.700 0.033 0.000 3.572 122 S HA -0.075 4.395 4.470 -0.000 0.000 0.394 122 S C -1.990 172.602 174.600 -0.013 0.000 0.923 122 S CA 0.199 58.408 58.200 0.016 0.000 1.291 122 S CB -1.429 61.781 63.200 0.016 0.000 0.914 122 S HN 0.704 nan 8.310 nan 0.000 0.545 123 P HA 0.278 nan 4.420 nan 0.000 0.270 123 P C 0.472 177.682 177.300 -0.151 0.000 1.223 123 P CA -0.361 62.654 63.100 -0.141 0.000 0.785 123 P CB 0.699 32.145 31.700 -0.424 0.000 0.923 124 S N -0.347 115.305 115.700 -0.080 0.000 2.528 124 S HA 0.363 4.833 4.470 -0.000 0.000 0.219 124 S C 0.754 175.298 174.600 -0.094 0.000 0.985 124 S CA 0.541 58.712 58.200 -0.048 0.000 0.914 124 S CB -0.133 63.086 63.200 0.032 0.000 0.776 124 S HN 0.880 nan 8.310 nan 0.000 0.526 125 A N 0.538 123.236 122.820 -0.204 0.000 2.569 125 A HA 0.637 4.957 4.320 -0.000 0.000 0.292 125 A C -1.993 175.413 177.584 -0.298 0.000 1.032 125 A CA -0.824 51.118 52.037 -0.158 0.000 0.669 125 A CB 0.357 19.339 19.000 -0.031 0.000 1.290 125 A HN 0.126 nan 8.150 nan 0.000 0.422 126 F N 0.910 120.877 119.950 0.028 0.000 2.458 126 F HA 0.685 5.212 4.527 -0.000 0.000 0.336 126 F C 0.399 176.217 175.800 0.031 0.000 1.114 126 F CA -0.368 57.652 58.000 0.034 0.000 0.987 126 F CB 2.284 41.292 39.000 0.014 0.000 1.130 126 F HN 0.541 nan 8.300 nan 0.000 0.458 127 K N 3.827 124.351 120.400 0.206 0.000 2.206 127 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 127 K C -1.495 175.180 176.600 0.124 0.000 0.967 127 K CA -0.279 56.086 56.287 0.131 0.000 0.844 127 K CB 0.737 33.279 32.500 0.071 0.000 1.099 127 K HN 0.480 nan 8.250 nan 0.000 0.441 128 I N 3.525 124.157 120.570 0.104 0.000 2.465 128 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 128 I C 0.206 176.348 176.117 0.042 0.000 1.014 128 I CA -0.973 60.363 61.300 0.060 0.000 1.093 128 I CB 1.194 39.223 38.000 0.048 0.000 1.267 128 I HN 0.832 nan 8.210 nan 0.000 0.431 129 A N 4.353 127.173 122.820 -0.000 0.000 2.327 129 A HA 0.378 4.698 4.320 -0.000 0.000 0.255 129 A C 1.318 178.848 177.584 -0.089 0.000 1.099 129 A CA -0.061 51.949 52.037 -0.046 0.000 0.801 129 A CB 0.307 19.276 19.000 -0.052 0.000 1.062 129 A HN 0.790 nan 8.150 nan 0.000 0.496 130 S N -0.646 114.944 115.700 -0.182 0.000 2.370 130 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 130 S C 1.512 175.987 174.600 -0.209 0.000 1.033 130 S CA 1.991 60.070 58.200 -0.203 0.000 1.011 130 S CB -0.581 62.450 63.200 -0.282 0.000 0.852 130 S HN 0.698 nan 8.310 nan 0.000 0.457 131 Y N 1.288 121.571 120.300 -0.027 0.000 2.509 131 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 131 Y C 1.799 177.586 175.900 -0.189 0.000 1.133 131 Y CA 0.175 58.256 58.100 -0.031 0.000 1.283 131 Y CB -0.468 38.023 38.460 0.052 0.000 1.001 131 Y HN 0.193 nan 8.280 nan 0.000 0.555 132 E N -0.073 120.092 120.200 -0.057 0.000 2.437 132 E HA 0.084 4.434 4.350 -0.000 0.000 0.189 132 E C 1.795 178.276 176.600 -0.198 0.000 1.054 132 E CA -0.074 56.270 56.400 -0.094 0.000 0.874 132 E CB -0.463 29.209 29.700 -0.047 0.000 1.011 132 E HN 0.455 nan 8.360 nan 0.000 0.474 133 I N 1.521 121.888 120.570 -0.337 0.000 2.530 133 I HA -0.255 3.915 4.170 -0.000 0.000 0.257 133 I C 0.930 176.846 176.117 -0.336 0.000 1.179 133 I CA 1.173 62.252 61.300 -0.367 0.000 1.440 133 I CB 0.257 38.029 38.000 -0.380 0.000 1.087 133 I HN 0.155 nan 8.210 nan 0.000 0.440 134 N N -1.126 117.383 118.700 -0.319 0.000 2.204 134 N HA -0.083 4.656 4.740 -0.000 0.000 0.219 134 N C 0.508 175.910 175.510 -0.180 0.000 1.151 134 N CA -0.177 52.751 53.050 -0.204 0.000 0.867 134 N CB -0.525 37.841 38.487 -0.203 0.000 1.043 134 N HN 0.240 nan 8.380 nan 0.000 0.516 135 H N 2.226 121.140 119.070 -0.259 0.000 2.923 135 H HA 0.254 4.810 4.556 -0.000 0.000 0.251 135 H C 1.197 176.395 175.328 -0.216 0.000 1.741 135 H CA -0.448 55.455 56.048 -0.243 0.000 1.387 135 H CB -0.166 29.453 29.762 -0.238 0.000 1.740 135 H HN 0.136 nan 8.280 nan 0.000 0.544 136 L N 3.421 124.664 121.223 0.033 0.000 2.046 136 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 136 L C -0.502 176.355 176.870 -0.022 0.000 1.077 136 L CA 0.858 55.683 54.840 -0.025 0.000 0.747 136 L CB -1.481 40.573 42.059 -0.009 0.000 0.896 136 L HN 0.400 nan 8.230 nan 0.000 0.432 137 P HA -0.194 nan 4.420 nan 0.000 0.216 137 P C 1.810 179.027 177.300 -0.139 0.000 1.150 137 P CA 1.096 64.197 63.100 0.001 0.000 0.837 137 P CB 0.046 31.758 31.700 0.019 0.000 0.786 138 L N -0.872 120.100 121.223 -0.419 0.000 2.046 138 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 138 L C 2.142 178.810 176.870 -0.336 0.000 1.077 138 L CA 1.776 56.234 54.840 -0.636 0.000 0.747 138 L CB -1.333 39.950 42.059 -1.292 0.000 0.896 138 L HN -0.136 nan 8.230 nan 0.000 0.432 139 L N -0.545 120.514 121.223 -0.273 0.000 2.083 139 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 139 L C 2.658 179.417 176.870 -0.185 0.000 1.083 139 L CA 1.555 56.256 54.840 -0.232 0.000 0.752 139 L CB -0.679 41.232 42.059 -0.247 0.000 0.899 139 L HN 0.322 nan 8.230 nan 0.000 0.433 140 K N -0.508 119.809 120.400 -0.138 0.000 2.057 140 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 140 K C 2.281 178.823 176.600 -0.097 0.000 1.050 140 K CA 1.424 57.646 56.287 -0.109 0.000 0.935 140 K CB -0.156 32.306 32.500 -0.064 0.000 0.715 140 K HN 0.143 nan 8.250 nan 0.000 0.439 141 Y N 0.815 120.986 120.300 -0.215 0.000 2.163 141 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 141 Y C 1.854 177.589 175.900 -0.275 0.000 1.136 141 Y CA 1.397 59.366 58.100 -0.217 0.000 1.147 141 Y CB -0.038 38.282 38.460 -0.235 0.000 0.987 141 Y HN -0.185 nan 8.280 nan 0.000 0.509 142 V N 0.171 119.996 119.914 -0.148 0.000 2.379 142 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 142 V C 2.646 178.533 176.094 -0.344 0.000 1.044 142 V CA 1.459 63.516 62.300 -0.405 0.000 1.036 142 V CB -1.538 29.951 31.823 -0.557 0.000 0.664 142 V HN 0.533 nan 8.190 nan 0.000 0.453 143 A N 0.259 122.935 122.820 -0.240 0.000 1.958 143 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 143 A C 2.324 179.803 177.584 -0.175 0.000 1.178 143 A CA 2.074 53.999 52.037 -0.188 0.000 0.642 143 A CB -0.575 18.317 19.000 -0.179 0.000 0.816 143 A HN 0.526 nan 8.150 nan 0.000 0.453 144 R N -0.788 119.588 120.500 -0.207 0.000 2.316 144 R HA 0.122 4.462 4.340 -0.000 0.000 0.202 144 R C 1.265 177.463 176.300 -0.169 0.000 1.029 144 R CA 0.537 56.522 56.100 -0.191 0.000 1.018 144 R CB -0.287 29.873 30.300 -0.232 0.000 0.888 144 R HN 0.538 nan 8.270 nan 0.000 0.471 145 L N -0.436 120.688 121.223 -0.166 0.000 2.554 145 L HA 0.070 4.410 4.340 -0.000 0.000 0.226 145 L C 0.121 176.997 176.870 0.010 0.000 1.137 145 L CA 0.174 54.972 54.840 -0.071 0.000 0.863 145 L CB -0.278 41.758 42.059 -0.038 0.000 0.985 145 L HN 0.253 nan 8.230 nan 0.000 0.451 146 N N -0.231 118.456 118.700 -0.022 0.000 2.741 146 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 146 N C -0.198 175.324 175.510 0.019 0.000 1.115 146 N CA 0.367 53.407 53.050 -0.017 0.000 0.724 146 N CB -0.283 38.186 38.487 -0.030 0.000 1.090 146 N HN 0.161 nan 8.380 nan 0.000 0.558 147 R N -0.196 120.360 120.500 0.093 0.000 2.758 147 R HA 0.527 4.867 4.340 -0.000 0.000 0.265 147 R C -2.039 174.279 176.300 0.028 0.000 1.016 147 R CA -1.794 54.360 56.100 0.089 0.000 1.040 147 R CB 0.171 30.570 30.300 0.165 0.000 1.152 147 R HN -0.049 nan 8.270 nan 0.000 0.503 151 F N 3.438 123.391 119.950 0.004 0.000 2.532 151 F HA 0.883 5.409 4.527 -0.000 0.000 0.321 151 F C -0.287 175.498 175.800 -0.026 0.000 1.089 151 F CA -0.749 57.236 58.000 -0.024 0.000 0.926 151 F CB 1.692 40.664 39.000 -0.048 0.000 1.168 151 F HN 0.242 nan 8.300 nan 0.000 0.459 152 S N 0.288 116.084 115.700 0.160 0.000 2.687 152 S HA 0.584 5.054 4.470 -0.000 0.000 0.283 152 S C 0.312 174.985 174.600 0.122 0.000 1.170 152 S CA -0.124 58.105 58.200 0.049 0.000 1.008 152 S CB 1.411 64.605 63.200 -0.009 0.000 1.026 152 S HN 0.899 nan 8.310 nan 0.000 0.541 153 T N -1.422 113.183 114.554 0.084 0.000 3.442 153 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 153 T C 0.046 174.837 174.700 0.151 0.000 1.007 153 T CA -0.378 61.810 62.100 0.147 0.000 0.962 153 T CB -0.055 68.917 68.868 0.173 0.000 1.187 153 T HN 0.603 nan 8.240 nan 0.000 0.490 154 A N 0.549 123.422 122.820 0.087 0.000 2.520 154 A HA 0.558 4.878 4.320 -0.000 0.000 0.245 154 A C 1.746 179.454 177.584 0.207 0.000 1.072 154 A CA 0.497 52.593 52.037 0.099 0.000 0.761 154 A CB -1.044 17.968 19.000 0.019 0.000 1.004 154 A HN 1.782 nan 8.150 nan 0.000 0.499 155 G N 0.784 109.693 108.800 0.183 0.000 2.155 155 G HA2 0.118 4.078 3.960 -0.000 0.000 0.257 155 G HA3 0.118 4.078 3.960 -0.000 0.000 0.257 155 G C 0.532 175.551 174.900 0.198 0.000 0.983 155 G CA 0.677 45.872 45.100 0.159 0.000 0.676 155 G HN 2.144 nan 8.290 nan 0.000 0.528 156 A N -0.571 122.410 122.820 0.268 0.000 2.279 156 A HA 0.775 5.095 4.320 -0.000 0.000 0.303 156 A C 0.398 178.074 177.584 0.154 0.000 1.108 156 A CA -0.196 52.020 52.037 0.299 0.000 0.830 156 A CB 0.786 19.956 19.000 0.284 0.000 1.106 156 A HN 0.429 nan 8.150 nan 0.000 0.493 157 E N 0.058 120.344 120.200 0.142 0.000 2.285 157 E HA 0.274 4.624 4.350 -0.000 0.000 0.254 157 E C 0.601 177.262 176.600 0.102 0.000 1.011 157 E CA -0.822 55.603 56.400 0.043 0.000 0.873 157 E CB 1.254 30.981 29.700 0.045 0.000 1.229 157 E HN 0.548 nan 8.360 nan 0.000 0.422 158 I N 1.309 121.920 120.570 0.069 0.000 2.361 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 158 I C 2.123 178.382 176.117 0.238 0.000 1.133 158 I CA 1.705 63.099 61.300 0.156 0.000 1.413 158 I CB -0.172 37.883 38.000 0.093 0.000 1.073 158 I HN 0.494 nan 8.210 nan 0.000 0.424 159 S N -0.374 115.437 115.700 0.185 0.000 2.402 159 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 159 S C 1.713 176.458 174.600 0.240 0.000 1.021 159 S CA 1.114 59.441 58.200 0.211 0.000 0.974 159 S CB -0.697 62.592 63.200 0.148 0.000 0.800 159 S HN 0.486 nan 8.310 nan 0.000 0.484 160 D N 1.757 122.284 120.400 0.212 0.000 2.144 160 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 160 D C 2.144 178.541 176.300 0.161 0.000 0.978 160 D CA 0.954 55.065 54.000 0.185 0.000 0.833 160 D CB -0.443 40.486 40.800 0.216 0.000 0.961 160 D HN 0.346 nan 8.370 nan 0.000 0.470 161 V N 0.948 120.997 119.914 0.226 0.000 2.358 161 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 161 V C 2.397 178.619 176.094 0.212 0.000 1.047 161 V CA 1.692 64.126 62.300 0.224 0.000 1.035 161 V CB -0.627 31.312 31.823 0.194 0.000 0.658 161 V HN 0.213 nan 8.190 nan 0.000 0.452 162 H N 0.357 119.608 119.070 0.303 0.000 2.353 162 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 162 H C 2.323 177.854 175.328 0.339 0.000 1.090 162 H CA 2.266 58.579 56.048 0.442 0.000 1.327 162 H CB 0.060 30.064 29.762 0.403 0.000 1.383 162 H HN 0.538 nan 8.280 nan 0.000 0.508 163 E N -0.482 119.820 120.200 0.171 0.000 2.107 163 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 163 E C 2.257 178.819 176.600 -0.064 0.000 0.982 163 E CA 0.745 57.164 56.400 0.033 0.000 0.809 163 E CB -0.189 29.546 29.700 0.059 0.000 0.756 163 E HN 0.574 nan 8.360 nan 0.000 0.459 164 A N 0.547 123.297 122.820 -0.118 0.000 1.898 164 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 164 A C 1.861 179.266 177.584 -0.299 0.000 1.181 164 A CA 1.320 53.139 52.037 -0.363 0.000 0.620 164 A CB -1.097 17.444 19.000 -0.765 0.000 0.819 164 A HN 0.650 nan 8.150 nan 0.000 0.442 165 W N 0.629 121.769 121.300 -0.267 0.000 2.353 165 W HA -0.161 4.499 4.660 -0.000 0.000 0.319 165 W C 2.414 178.855 176.519 -0.130 0.000 1.207 165 W CA 2.038 59.316 57.345 -0.112 0.000 1.291 165 W CB -0.277 29.131 29.460 -0.086 0.000 1.159 165 W HN 0.204 nan 8.180 nan 0.000 0.478 166 R N -0.586 119.858 120.500 -0.094 0.000 2.117 166 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 166 R C 2.058 178.179 176.300 -0.298 0.000 1.143 166 R CA 2.206 58.129 56.100 -0.294 0.000 0.968 166 R CB -0.953 29.243 30.300 -0.173 0.000 0.863 166 R HN 0.211 nan 8.270 nan 0.000 0.444 167 T N 0.965 115.382 114.554 -0.228 0.000 2.821 167 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 167 T C 1.850 176.411 174.700 -0.231 0.000 1.046 167 T CA 1.075 63.056 62.100 -0.198 0.000 1.139 167 T CB -0.049 68.715 68.868 -0.174 0.000 0.871 167 T HN 0.171 nan 8.240 nan 0.000 0.454 168 I N 0.262 120.662 120.570 -0.283 0.000 2.333 168 I HA -0.050 4.120 4.170 -0.000 0.000 0.246 168 I C 2.801 178.731 176.117 -0.312 0.000 1.106 168 I CA 0.972 62.110 61.300 -0.270 0.000 1.411 168 I CB -0.264 37.592 38.000 -0.240 0.000 1.082 168 I HN 0.048 nan 8.210 nan 0.000 0.420 169 R N 0.881 121.103 120.500 -0.464 0.000 2.081 169 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 169 R C 2.404 178.520 176.300 -0.307 0.000 1.131 169 R CA 1.470 57.283 56.100 -0.477 0.000 0.960 169 R CB -0.448 29.368 30.300 -0.807 0.000 0.856 169 R HN 0.353 nan 8.270 nan 0.000 0.436 170 A N 1.131 123.791 122.820 -0.267 0.000 2.076 170 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 170 A C 1.411 178.909 177.584 -0.142 0.000 1.160 170 A CA 1.297 53.230 52.037 -0.174 0.000 0.653 170 A CB -0.100 18.814 19.000 -0.142 0.000 0.801 170 A HN 0.170 nan 8.150 nan 0.000 0.455 171 E N -1.301 118.805 120.200 -0.157 0.000 2.465 171 E HA 0.222 4.572 4.350 -0.000 0.000 0.191 171 E C 1.238 177.763 176.600 -0.124 0.000 1.053 171 E CA 0.612 56.933 56.400 -0.132 0.000 0.869 171 E CB -0.218 29.398 29.700 -0.140 0.000 0.977 171 E HN 0.776 nan 8.360 nan 0.000 0.483 172 G N 1.900 110.621 108.800 -0.131 0.000 2.176 172 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 172 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 172 G C 0.262 175.091 174.900 -0.118 0.000 0.979 172 G CA 0.133 45.166 45.100 -0.111 0.000 0.641 172 G HN 0.250 nan 8.290 nan 0.000 0.530 173 N N 0.673 119.285 118.700 -0.147 0.000 2.426 173 N HA 0.365 5.105 4.740 -0.000 0.000 0.257 173 N C 0.840 176.242 175.510 -0.181 0.000 1.002 173 N CA 0.309 53.269 53.050 -0.150 0.000 0.942 173 N CB 0.535 38.932 38.487 -0.151 0.000 1.112 173 N HN 0.527 nan 8.380 nan 0.000 0.499 174 N N 1.877 120.486 118.700 -0.151 0.000 2.275 174 N HA 0.086 4.826 4.740 -0.000 0.000 0.236 174 N C -0.578 174.844 175.510 -0.147 0.000 1.154 174 N CA -0.362 52.609 53.050 -0.131 0.000 0.866 174 N CB -0.349 38.101 38.487 -0.061 0.000 1.093 174 N HN 0.615 nan 8.380 nan 0.000 0.515 175 Q N 0.800 120.419 119.800 -0.302 0.000 2.771 175 Q HA 0.485 4.825 4.340 -0.000 0.000 0.239 175 Q C -0.787 174.679 176.000 -0.890 0.000 1.231 175 Q CA -0.031 55.321 55.803 -0.752 0.000 1.056 175 Q CB 0.198 28.464 28.738 -0.787 0.000 1.284 175 Q HN 0.564 nan 8.270 nan 0.000 0.558 176 I N 0.920 121.227 120.570 -0.437 0.000 2.474 176 I HA 0.714 4.884 4.170 -0.000 0.000 0.294 176 I C -0.455 175.725 176.117 0.105 0.000 1.005 176 I CA -1.040 60.197 61.300 -0.105 0.000 1.113 176 I CB 1.909 39.973 38.000 0.106 0.000 1.289 176 I HN 0.341 nan 8.210 nan 0.000 0.436 177 A N 7.101 129.973 122.820 0.087 0.000 2.371 177 A HA 0.890 5.210 4.320 -0.000 0.000 0.311 177 A C -0.745 176.689 177.584 -0.249 0.000 1.068 177 A CA -0.463 51.620 52.037 0.076 0.000 0.744 177 A CB 1.170 20.290 19.000 0.200 0.000 1.239 177 A HN 0.647 nan 8.150 nan 0.000 0.435 181 C N 3.999 122.998 119.300 -0.501 0.000 3.292 181 C HA 0.638 5.098 4.460 -0.000 0.000 0.368 181 C C -1.672 173.171 174.990 -0.246 0.000 1.141 181 C CA -0.366 58.431 59.018 -0.368 0.000 1.194 181 C CB 0.513 28.144 27.740 -0.182 0.000 1.533 181 C HN 0.692 nan 8.230 nan 0.000 0.532 182 V N 5.078 124.940 119.914 -0.087 0.000 2.448 182 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 182 V C 1.060 177.273 176.094 0.198 0.000 1.025 182 V CA 0.414 62.761 62.300 0.079 0.000 0.859 182 V CB 1.319 33.217 31.823 0.124 0.000 0.988 182 V HN 1.176 nan 8.190 nan 0.000 0.431 183 A N 3.694 126.579 122.820 0.109 0.000 2.119 183 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 183 A C 1.321 178.909 177.584 0.007 0.000 1.153 183 A CA 0.665 52.741 52.037 0.064 0.000 0.692 183 A CB -0.190 18.861 19.000 0.086 0.000 0.799 183 A HN 0.697 nan 8.150 nan 0.000 0.458 184 K N -0.377 120.028 120.400 0.009 0.000 2.436 184 K HA 0.190 4.510 4.320 -0.000 0.000 0.275 184 K C -1.147 175.421 176.600 -0.052 0.000 0.999 184 K CA 0.290 56.553 56.287 -0.041 0.000 0.980 184 K CB -0.134 32.306 32.500 -0.099 0.000 0.919 184 K HN 0.281 nan 8.250 nan 0.000 0.484 185 Y N 5.787 125.935 120.300 -0.253 0.000 2.332 185 Y HA 0.395 4.945 4.550 -0.000 0.000 0.325 185 Y C -2.453 173.235 175.900 -0.353 0.000 1.054 185 Y CA -2.217 55.687 58.100 -0.327 0.000 1.119 185 Y CB 1.241 39.428 38.460 -0.455 0.000 1.168 185 Y HN 0.662 nan 8.280 nan 0.000 0.439 186 P HA 0.504 nan 4.420 nan 0.000 0.276 186 P C -1.381 175.728 177.300 -0.318 0.000 1.252 186 P CA -0.518 62.114 63.100 -0.780 0.000 0.802 186 P CB 1.487 32.612 31.700 -0.959 0.000 1.035 187 A N 2.316 125.075 122.820 -0.102 0.000 2.258 187 A HA 0.583 4.903 4.320 -0.000 0.000 0.316 187 A C -2.375 175.263 177.584 0.090 0.000 1.279 187 A CA -1.736 50.319 52.037 0.031 0.000 0.876 187 A CB -0.250 18.834 19.000 0.140 0.000 1.170 187 A HN 0.345 nan 8.150 nan 0.000 0.520 188 P HA 0.120 nan 4.420 nan 0.000 0.266 188 P C -1.914 175.497 177.300 0.186 0.000 1.195 188 P CA -0.930 62.276 63.100 0.176 0.000 0.768 188 P CB 0.244 32.112 31.700 0.280 0.000 0.838 189 P HA -0.239 nan 4.420 nan 0.000 0.218 189 P C 0.975 178.292 177.300 0.028 0.000 1.152 189 P CA 1.650 64.795 63.100 0.073 0.000 0.857 189 P CB -0.147 31.570 31.700 0.029 0.000 0.787 190 E N -2.035 118.122 120.200 -0.073 0.000 2.267 190 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 190 E C 1.132 177.560 176.600 -0.286 0.000 0.998 190 E CA 1.081 57.338 56.400 -0.238 0.000 0.830 190 E CB -0.978 28.460 29.700 -0.436 0.000 0.751 190 E HN 0.492 nan 8.360 nan 0.000 0.491 191 Y N -0.127 120.216 120.300 0.071 0.000 2.468 191 Y HA 0.207 4.757 4.550 -0.000 0.000 0.268 191 Y C 1.818 177.800 175.900 0.136 0.000 1.177 191 Y CA -0.050 58.107 58.100 0.094 0.000 1.265 191 Y CB 0.237 38.747 38.460 0.083 0.000 1.103 191 Y HN -0.057 nan 8.280 nan 0.000 0.522 192 S N -0.041 115.799 115.700 0.233 0.000 2.382 192 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 192 S C 0.724 175.505 174.600 0.302 0.000 1.027 192 S CA 0.855 59.209 58.200 0.256 0.000 0.991 192 S CB -0.435 62.852 63.200 0.146 0.000 0.823 192 S HN 0.546 nan 8.310 nan 0.000 0.469 193 N N 1.101 119.916 118.700 0.192 0.000 2.689 193 N HA -0.161 4.579 4.740 -0.000 0.000 0.263 193 N C 0.363 175.899 175.510 0.043 0.000 0.987 193 N CA 0.354 53.484 53.050 0.134 0.000 0.782 193 N CB -1.203 37.391 38.487 0.179 0.000 0.903 193 N HN 0.432 nan 8.380 nan 0.000 0.547 194 L N -0.289 120.912 121.223 -0.037 0.000 2.265 194 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 194 L C 2.277 179.049 176.870 -0.163 0.000 1.117 194 L CA 1.452 56.196 54.840 -0.161 0.000 0.782 194 L CB -0.482 41.446 42.059 -0.219 0.000 0.914 194 L HN 0.378 nan 8.230 nan 0.000 0.441 195 S N -1.000 114.633 115.700 -0.112 0.000 2.500 195 S HA -0.103 4.367 4.470 -0.000 0.000 0.239 195 S C 1.815 176.339 174.600 -0.126 0.000 0.989 195 S CA 0.647 58.790 58.200 -0.095 0.000 0.951 195 S CB -0.595 62.573 63.200 -0.054 0.000 0.759 195 S HN 0.218 nan 8.310 nan 0.000 0.523 196 V N 1.791 121.573 119.914 -0.220 0.000 2.515 196 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 196 V C 2.290 178.249 176.094 -0.225 0.000 1.058 196 V CA 1.468 63.594 62.300 -0.289 0.000 1.064 196 V CB -0.700 30.742 31.823 -0.635 0.000 0.675 196 V HN 0.521 nan 8.190 nan 0.000 0.461 197 I N 0.286 120.730 120.570 -0.210 0.000 2.076 197 I HA -0.086 4.084 4.170 -0.000 0.000 0.237 197 I C -0.743 175.339 176.117 -0.058 0.000 1.059 197 I CA 0.762 62.000 61.300 -0.104 0.000 1.317 197 I CB -1.486 36.459 38.000 -0.091 0.000 1.037 197 I HN 0.356 nan 8.210 nan 0.000 0.398 201 A N 0.727 123.574 122.820 0.044 0.000 1.898 201 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 201 A C 2.296 179.878 177.584 -0.004 0.000 1.181 201 A CA 2.055 54.112 52.037 0.034 0.000 0.620 201 A CB -0.417 18.590 19.000 0.013 0.000 0.819 201 A HN 0.389 nan 8.150 nan 0.000 0.442 202 A N -0.180 122.616 122.820 -0.039 0.000 1.898 202 A HA 0.237 4.557 4.320 -0.000 0.000 0.216 202 A C 2.465 179.956 177.584 -0.154 0.000 1.181 202 A CA 1.827 53.819 52.037 -0.075 0.000 0.620 202 A CB -0.922 18.037 19.000 -0.069 0.000 0.819 202 A HN 1.007 nan 8.150 nan 0.000 0.442 203 A N -1.414 121.273 122.820 -0.223 0.000 1.969 203 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 203 A C 0.562 177.614 177.584 -0.888 0.000 1.169 203 A CA 0.800 52.521 52.037 -0.527 0.000 0.635 203 A CB -0.387 18.256 19.000 -0.594 0.000 0.810 203 A HN 0.453 nan 8.150 nan 0.000 0.445 204 F N -0.583 119.238 119.950 -0.215 0.000 2.531 204 F HA 0.317 4.844 4.527 -0.000 0.000 0.333 204 F C -1.809 173.888 175.800 -0.171 0.000 1.292 204 F CA -2.027 55.766 58.000 -0.345 0.000 1.184 204 F CB 1.402 40.131 39.000 -0.452 0.000 1.426 204 F HN 0.066 nan 8.300 nan 0.000 0.559 205 P HA -0.075 nan 4.420 nan 0.000 0.237 205 P C 0.586 177.947 177.300 0.102 0.000 1.178 205 P CA 1.116 64.237 63.100 0.035 0.000 0.766 205 P CB 0.376 32.077 31.700 0.002 0.000 0.876 206 E N -0.637 119.664 120.200 0.169 0.000 2.474 206 E HA 0.245 4.595 4.350 -0.000 0.000 0.195 206 E C 0.616 177.400 176.600 0.307 0.000 1.039 206 E CA -0.357 56.194 56.400 0.250 0.000 0.881 206 E CB 0.361 30.263 29.700 0.337 0.000 0.970 206 E HN 0.194 nan 8.360 nan 0.000 0.486 207 A N 0.844 123.832 122.820 0.280 0.000 2.293 207 A HA 0.465 4.785 4.320 -0.000 0.000 0.302 207 A C -0.070 177.623 177.584 0.181 0.000 1.119 207 A CA -0.511 51.684 52.037 0.262 0.000 0.823 207 A CB 0.941 20.042 19.000 0.168 0.000 1.097 207 A HN 0.005 nan 8.150 nan 0.000 0.491 208 V N 2.910 122.940 119.914 0.194 0.000 2.439 208 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 208 V C -0.196 175.932 176.094 0.056 0.000 1.039 208 V CA -0.409 61.956 62.300 0.108 0.000 0.913 208 V CB 1.116 32.979 31.823 0.066 0.000 0.983 208 V HN 0.617 nan 8.190 nan 0.000 0.460 209 I N 3.907 124.496 120.570 0.032 0.000 2.377 209 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 209 I C 0.700 176.840 176.117 0.039 0.000 0.987 209 I CA 0.231 61.542 61.300 0.018 0.000 1.185 209 I CB 1.323 39.340 38.000 0.027 0.000 1.341 209 I HN 0.751 nan 8.210 nan 0.000 0.455 210 G N 5.094 113.926 108.800 0.052 0.000 3.209 210 G HA2 0.681 4.641 3.960 -0.000 0.000 0.236 210 G HA3 0.681 4.641 3.960 -0.000 0.000 0.236 210 G C -1.846 173.187 174.900 0.222 0.000 1.329 210 G CA -0.310 44.856 45.100 0.110 0.000 1.015 210 G HN 0.323 nan 8.290 nan 0.000 0.571 211 F N 0.864 120.821 119.950 0.013 0.000 2.653 211 F HA 0.563 5.090 4.527 -0.000 0.000 0.327 211 F C -0.367 175.402 175.800 -0.052 0.000 1.195 211 F CA -1.220 56.782 58.000 0.004 0.000 0.993 211 F CB 1.845 40.867 39.000 0.036 0.000 1.259 211 F HN 0.280 nan 8.300 nan 0.000 0.478 212 S N 4.393 119.791 115.700 -0.503 0.000 2.465 212 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 212 S C -0.850 173.020 174.600 -1.217 0.000 1.201 212 S CA -0.489 57.311 58.200 -0.667 0.000 1.053 212 S CB 0.822 63.737 63.200 -0.476 0.000 0.953 212 S HN 0.563 nan 8.310 nan 0.000 0.488 213 D N 0.924 120.726 120.400 -0.997 0.000 2.317 213 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 213 D C 0.127 176.230 176.300 -0.327 0.000 1.112 213 D CA -0.350 53.145 54.000 -0.841 0.000 0.840 213 D CB 0.469 41.046 40.800 -0.372 0.000 1.078 213 D HN 0.644 nan 8.370 nan 0.000 0.486 214 H N 0.710 119.731 119.070 -0.081 0.000 2.594 214 H HA 0.169 4.725 4.556 -0.000 0.000 0.279 214 H C 0.578 175.945 175.328 0.064 0.000 1.042 214 H CA -0.364 55.746 56.048 0.104 0.000 1.177 214 H CB 0.610 30.446 29.762 0.124 0.000 1.524 214 H HN 0.303 nan 8.280 nan 0.000 0.537 215 S N 0.016 115.814 115.700 0.163 0.000 2.601 215 S HA 0.067 4.537 4.470 -0.000 0.000 0.271 215 S C 1.121 175.793 174.600 0.120 0.000 1.305 215 S CA -0.714 57.560 58.200 0.123 0.000 1.022 215 S CB 1.978 65.281 63.200 0.171 0.000 0.940 215 S HN 0.354 nan 8.310 nan 0.000 0.525 216 E N 0.453 120.706 120.200 0.087 0.000 2.047 216 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 216 E C 0.555 177.243 176.600 0.145 0.000 0.987 216 E CA 0.764 57.231 56.400 0.111 0.000 0.799 216 E CB -0.268 29.495 29.700 0.105 0.000 0.752 216 E HN 0.742 nan 8.360 nan 0.000 0.449 217 H N 1.299 120.419 119.070 0.082 0.000 3.001 217 H HA -0.037 4.519 4.556 -0.000 0.000 0.334 217 H C -1.775 173.604 175.328 0.086 0.000 1.034 217 H CA -0.943 55.152 56.048 0.078 0.000 1.420 217 H CB 1.201 31.004 29.762 0.069 0.000 1.405 217 H HN -0.091 nan 8.280 nan 0.000 0.593 218 P HA -0.089 nan 4.420 nan 0.000 0.217 218 P C 1.034 178.451 177.300 0.195 0.000 1.150 218 P CA 2.077 65.209 63.100 0.054 0.000 0.832 218 P CB 0.387 32.052 31.700 -0.059 0.000 0.787 219 T N -4.595 110.199 114.554 0.400 0.000 2.964 219 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 219 T C 1.723 176.526 174.700 0.173 0.000 0.982 219 T CA 0.090 62.343 62.100 0.256 0.000 0.959 219 T CB -0.564 68.421 68.868 0.196 0.000 1.141 219 T HN 0.212 nan 8.240 nan 0.000 0.494 220 E N 2.696 122.946 120.200 0.084 0.000 2.051 220 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 220 E C 2.310 178.909 176.600 -0.002 0.000 0.991 220 E CA 1.293 57.628 56.400 -0.108 0.000 0.799 220 E CB -0.563 28.907 29.700 -0.383 0.000 0.748 220 E HN 0.514 nan 8.360 nan 0.000 0.449 221 A N 1.472 124.340 122.820 0.081 0.000 1.898 221 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 221 A C -0.127 177.562 177.584 0.174 0.000 1.183 221 A CA 0.780 52.894 52.037 0.128 0.000 0.622 221 A CB -1.168 17.991 19.000 0.264 0.000 0.824 221 A HN 0.285 nan 8.150 nan 0.000 0.444 222 P HA -0.162 nan 4.420 nan 0.000 0.214 222 P C 1.545 178.911 177.300 0.109 0.000 1.163 222 P CA 1.634 64.861 63.100 0.211 0.000 0.889 222 P CB -0.284 31.512 31.700 0.160 0.000 0.790 223 C N -0.897 118.446 119.300 0.072 0.000 2.446 223 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 223 C C 2.934 177.925 174.990 0.003 0.000 1.275 223 C CA 1.053 60.091 59.018 0.035 0.000 1.727 223 C CB -1.830 25.928 27.740 0.030 0.000 2.010 223 C HN 0.235 nan 8.230 nan 0.000 0.486 224 A N 0.727 123.537 122.820 -0.016 0.000 1.902 224 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 224 A C 2.379 179.914 177.584 -0.083 0.000 1.181 224 A CA 2.108 54.114 52.037 -0.052 0.000 0.623 224 A CB -0.953 18.006 19.000 -0.068 0.000 0.818 224 A HN 0.562 nan 8.150 nan 0.000 0.443 225 A N -0.535 122.214 122.820 -0.118 0.000 1.883 225 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 225 A C 2.251 179.801 177.584 -0.058 0.000 1.186 225 A CA 1.958 53.896 52.037 -0.165 0.000 0.624 225 A CB -1.086 17.779 19.000 -0.224 0.000 0.822 225 A HN 0.424 nan 8.150 nan 0.000 0.444 226 V N 1.156 121.066 119.914 -0.007 0.000 2.332 226 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 226 V C 2.637 178.725 176.094 -0.009 0.000 1.055 226 V CA 2.322 64.626 62.300 0.007 0.000 1.038 226 V CB -0.878 30.957 31.823 0.021 0.000 0.651 226 V HN 0.833 nan 8.190 nan 0.000 0.450 227 R N 0.110 120.599 120.500 -0.018 0.000 2.323 227 R HA 0.057 4.397 4.340 -0.000 0.000 0.198 227 R C 1.494 177.775 176.300 -0.031 0.000 0.988 227 R CA 0.908 56.996 56.100 -0.021 0.000 1.041 227 R CB -0.261 30.028 30.300 -0.018 0.000 0.926 227 R HN 0.450 nan 8.270 nan 0.000 0.476 228 L N 0.213 121.409 121.223 -0.044 0.000 2.667 228 L HA 0.340 4.680 4.340 -0.000 0.000 0.232 228 L C 0.772 177.619 176.870 -0.039 0.000 1.138 228 L CA 0.499 55.309 54.840 -0.051 0.000 0.921 228 L CB 0.769 42.780 42.059 -0.080 0.000 1.180 228 L HN 0.630 nan 8.230 nan 0.000 0.487 229 G N -0.356 108.430 108.800 -0.024 0.000 2.184 229 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 229 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 229 G C 0.440 175.340 174.900 0.000 0.000 0.995 229 G CA -0.164 44.929 45.100 -0.012 0.000 0.651 229 G HN 0.414 nan 8.290 nan 0.000 0.511 230 A N 0.141 122.964 122.820 0.006 0.000 2.540 230 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 230 A C 1.264 178.872 177.584 0.040 0.000 1.061 230 A CA 1.015 53.075 52.037 0.038 0.000 0.758 230 A CB 0.359 19.402 19.000 0.073 0.000 0.991 230 A HN 0.208 nan 8.150 nan 0.000 0.502 231 K N 0.775 121.200 120.400 0.041 0.000 2.374 231 K HA 0.281 4.600 4.320 -0.000 0.000 0.202 231 K C -0.890 175.747 176.600 0.062 0.000 1.040 231 K CA 0.346 56.651 56.287 0.030 0.000 1.085 231 K CB 0.146 32.641 32.500 -0.009 0.000 0.873 231 K HN 0.571 nan 8.250 nan 0.000 0.539 232 L N 0.586 121.861 121.223 0.087 0.000 2.409 232 L HA 0.524 4.864 4.340 -0.000 0.000 0.262 232 L C -0.733 176.205 176.870 0.113 0.000 0.992 232 L CA -0.716 54.202 54.840 0.129 0.000 0.817 232 L CB 1.719 43.868 42.059 0.150 0.000 1.350 232 L HN -0.227 nan 8.230 nan 0.000 0.411 233 I N 1.227 121.847 120.570 0.083 0.000 2.533 233 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 233 I C -0.532 175.575 176.117 -0.017 0.000 1.056 233 I CA -0.366 60.967 61.300 0.055 0.000 1.057 233 I CB 2.045 40.085 38.000 0.067 0.000 1.240 233 I HN 0.745 nan 8.210 nan 0.000 0.423 234 E N 4.915 125.064 120.200 -0.084 0.000 2.187 234 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 234 E C -1.266 175.255 176.600 -0.132 0.000 0.896 234 E CA -0.693 55.636 56.400 -0.119 0.000 0.766 234 E CB 2.201 31.812 29.700 -0.148 0.000 1.142 234 E HN 0.459 nan 8.360 nan 0.000 0.408 235 K N 2.315 122.676 120.400 -0.065 0.000 2.468 235 K HA 0.284 4.603 4.320 -0.000 0.000 0.252 235 K C -1.267 175.395 176.600 0.102 0.000 0.932 235 K CA -0.589 55.724 56.287 0.043 0.000 0.794 235 K CB 1.077 33.615 32.500 0.064 0.000 1.241 235 K HN 0.503 nan 8.250 nan 0.000 0.428 236 H N 3.212 122.349 119.070 0.112 0.000 2.732 236 H HA 0.207 4.763 4.556 -0.000 0.000 0.351 236 H C -0.310 175.162 175.328 0.240 0.000 1.090 236 H CA 0.461 56.586 56.048 0.128 0.000 1.431 236 H CB 0.471 30.285 29.762 0.087 0.000 1.447 236 H HN 0.473 nan 8.280 nan 0.000 0.582 237 F N -0.091 119.902 119.950 0.072 0.000 2.613 237 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 237 F C -0.609 175.223 175.800 0.053 0.000 1.075 237 F CA -0.930 57.107 58.000 0.062 0.000 0.945 237 F CB 1.904 40.915 39.000 0.018 0.000 1.310 237 F HN 0.418 nan 8.300 nan 0.000 0.467 238 T N 1.047 115.573 114.554 -0.046 0.000 2.804 238 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 238 T C -0.243 174.492 174.700 0.057 0.000 1.099 238 T CA -0.345 61.691 62.100 -0.106 0.000 1.011 238 T CB 1.603 70.551 68.868 0.133 0.000 1.291 238 T HN 0.775 nan 8.240 nan 0.000 0.523 239 I N 1.122 121.739 120.570 0.079 0.000 3.228 239 I HA 0.403 4.573 4.170 -0.000 0.000 0.279 239 I C -0.359 175.806 176.117 0.081 0.000 1.221 239 I CA 0.567 61.933 61.300 0.109 0.000 1.458 239 I CB 0.456 38.514 38.000 0.097 0.000 1.105 239 I HN 0.631 nan 8.210 nan 0.000 0.445 240 D N -0.849 119.588 120.400 0.062 0.000 2.688 240 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 240 D C 0.278 176.577 176.300 -0.001 0.000 1.333 240 D CA -0.258 53.749 54.000 0.012 0.000 0.920 240 D CB 0.912 41.690 40.800 -0.036 0.000 1.554 240 D HN -0.123 nan 8.370 nan 0.000 0.579 241 K N 1.610 122.019 120.400 0.014 0.000 2.362 241 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 241 K C 0.866 177.436 176.600 -0.049 0.000 1.046 241 K CA 0.924 57.215 56.287 0.007 0.000 0.952 241 K CB 0.062 32.559 32.500 -0.006 0.000 0.753 241 K HN 0.386 nan 8.250 nan 0.000 0.466 242 N N 0.137 118.793 118.700 -0.073 0.000 2.353 242 N HA 0.078 4.818 4.740 -0.000 0.000 0.185 242 N C -0.387 175.047 175.510 -0.127 0.000 1.098 242 N CA -0.245 52.751 53.050 -0.090 0.000 0.872 242 N CB 0.233 38.679 38.487 -0.069 0.000 0.970 242 N HN -0.015 nan 8.380 nan 0.000 0.467 243 L N 2.491 123.584 121.223 -0.217 0.000 2.514 243 L HA 0.068 4.408 4.340 -0.000 0.000 0.280 243 L C -1.788 174.940 176.870 -0.236 0.000 1.223 243 L CA -1.364 53.265 54.840 -0.351 0.000 0.864 243 L CB -0.053 41.527 42.059 -0.798 0.000 1.118 243 L HN -0.055 nan 8.230 nan 0.000 0.494 244 P HA -0.026 nan 4.420 nan 0.000 0.259 244 P C 0.132 177.466 177.300 0.057 0.000 1.211 244 P CA -0.097 62.980 63.100 -0.037 0.000 0.810 244 P CB 0.101 31.785 31.700 -0.026 0.000 0.815 245 G N 3.677 112.522 108.800 0.075 0.000 2.369 245 G HA2 0.167 4.126 3.960 -0.000 0.000 0.287 245 G HA3 0.167 4.126 3.960 -0.000 0.000 0.287 245 G C 1.211 176.203 174.900 0.154 0.000 1.009 245 G CA 0.198 45.398 45.100 0.167 0.000 1.393 245 G HN 0.552 nan 8.290 nan 0.000 0.432 246 A N 3.046 125.996 122.820 0.217 0.000 1.830 246 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 246 A C 1.457 178.997 177.584 -0.073 0.000 1.218 246 A CA 1.355 53.383 52.037 -0.014 0.000 0.628 246 A CB -0.022 18.888 19.000 -0.150 0.000 0.860 246 A HN 0.503 nan 8.150 nan 0.000 0.454 247 D N -2.186 118.078 120.400 -0.226 0.000 2.891 247 D HA 0.173 4.813 4.640 -0.000 0.000 0.312 247 D C 0.303 176.581 176.300 -0.036 0.000 1.354 247 D CA -0.174 53.790 54.000 -0.059 0.000 0.838 247 D CB 0.037 40.753 40.800 -0.139 0.000 1.117 247 D HN 0.485 nan 8.370 nan 0.000 0.473 248 H N 0.573 119.664 119.070 0.035 0.000 2.384 248 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 248 H C 2.300 177.598 175.328 -0.050 0.000 1.057 248 H CA 1.166 57.207 56.048 -0.011 0.000 1.370 248 H CB 0.391 30.126 29.762 -0.045 0.000 1.417 248 H HN 0.161 nan 8.280 nan 0.000 0.527 249 S N 0.591 116.263 115.700 -0.046 0.000 2.399 249 S HA -0.119 4.350 4.470 -0.000 0.000 0.231 249 S C 1.549 175.859 174.600 -0.483 0.000 1.022 249 S CA 1.146 59.119 58.200 -0.379 0.000 0.983 249 S CB -0.503 62.256 63.200 -0.736 0.000 0.803 249 S HN 0.183 nan 8.310 nan 0.000 0.480 250 F N 1.756 121.716 119.950 0.017 0.000 2.678 250 F HA 0.607 5.134 4.527 0.000 0.000 0.305 250 F C 1.292 177.126 175.800 0.057 0.000 1.090 250 F CA -0.811 57.141 58.000 -0.079 0.000 1.272 250 F CB -0.368 38.372 39.000 -0.433 0.000 1.060 250 F HN 0.230 nan 8.300 nan 0.000 0.576 251 A N 1.093 124.082 122.820 0.282 0.000 2.332 251 A HA 0.527 4.847 4.320 -0.000 0.000 0.258 251 A C 0.122 177.830 177.584 0.208 0.000 1.087 251 A CA -0.426 51.781 52.037 0.282 0.000 0.802 251 A CB 0.225 19.358 19.000 0.221 0.000 1.042 251 A HN 0.206 nan 8.150 nan 0.000 0.489 252 L N 1.686 123.046 121.223 0.228 0.000 2.397 252 L HA 0.165 4.505 4.340 -0.000 0.000 0.271 252 L C 0.614 177.603 176.870 0.198 0.000 1.148 252 L CA -0.645 54.302 54.840 0.179 0.000 0.825 252 L CB 0.350 42.507 42.059 0.163 0.000 1.117 252 L HN 0.978 nan 8.230 nan 0.000 0.456 253 N N 3.040 121.824 118.700 0.140 0.000 2.379 253 N HA 0.225 4.965 4.740 -0.000 0.000 0.260 253 N C -2.237 173.367 175.510 0.156 0.000 1.254 253 N CA -1.623 51.514 53.050 0.145 0.000 0.958 253 N CB -0.092 38.449 38.487 0.089 0.000 1.208 253 N HN 0.168 nan 8.380 nan 0.000 0.532 254 P HA -0.100 nan 4.420 nan 0.000 0.216 254 P C 0.037 177.368 177.300 0.052 0.000 1.150 254 P CA 1.471 64.641 63.100 0.117 0.000 0.843 254 P CB 0.066 31.834 31.700 0.115 0.000 0.787 255 D N -0.588 119.840 120.400 0.046 0.000 2.084 255 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 255 D C 1.885 178.194 176.300 0.016 0.000 0.985 255 D CA 1.053 55.067 54.000 0.024 0.000 0.826 255 D CB -0.594 40.219 40.800 0.021 0.000 0.978 255 D HN 0.292 nan 8.370 nan 0.000 0.456 256 E N -0.005 120.210 120.200 0.025 0.000 2.160 256 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 256 E C 1.923 178.534 176.600 0.018 0.000 0.991 256 E CA 0.344 56.755 56.400 0.018 0.000 0.810 256 E CB -0.056 29.659 29.700 0.025 0.000 0.742 256 E HN 0.165 nan 8.360 nan 0.000 0.466 257 L N 1.437 122.672 121.223 0.019 0.000 1.994 257 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 257 L C 2.447 179.285 176.870 -0.053 0.000 1.071 257 L CA 1.922 56.744 54.840 -0.029 0.000 0.745 257 L CB -0.545 41.453 42.059 -0.101 0.000 0.892 257 L HN -0.150 nan 8.230 nan 0.000 0.431 258 K N -0.045 120.326 120.400 -0.047 0.000 2.074 258 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 258 K C 1.240 177.826 176.600 -0.024 0.000 1.048 258 K CA 1.357 57.618 56.287 -0.042 0.000 0.926 258 K CB -0.553 31.930 32.500 -0.029 0.000 0.713 258 K HN 0.682 nan 8.250 nan 0.000 0.444 262 D N 1.846 122.236 120.400 -0.017 0.000 2.117 262 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 262 D C 2.064 178.366 176.300 0.002 0.000 0.987 262 D CA 1.977 55.971 54.000 -0.009 0.000 0.829 262 D CB -0.478 40.319 40.800 -0.006 0.000 0.961 262 D HN 0.517 nan 8.370 nan 0.000 0.460 263 G N 1.120 109.928 108.800 0.013 0.000 2.491 263 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 263 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 263 G C 1.806 176.717 174.900 0.019 0.000 1.180 263 G CA 0.688 45.803 45.100 0.025 0.000 0.774 263 G HN 0.275 nan 8.290 nan 0.000 0.562 264 I N 0.158 120.737 120.570 0.016 0.000 2.208 264 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 264 I C 2.979 179.098 176.117 0.003 0.000 1.097 264 I CA 1.046 62.353 61.300 0.012 0.000 1.363 264 I CB -0.070 37.935 38.000 0.007 0.000 1.051 264 I HN 0.018 nan 8.210 nan 0.000 0.413 265 R N 0.526 121.023 120.500 -0.005 0.000 2.115 265 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 265 R C 2.137 178.434 176.300 -0.005 0.000 1.100 265 R CA 0.903 56.997 56.100 -0.009 0.000 0.980 265 R CB -0.502 29.788 30.300 -0.017 0.000 0.875 265 R HN 0.425 nan 8.270 nan 0.000 0.445 266 K N 0.387 120.786 120.400 -0.001 0.000 2.031 266 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 266 K C 1.630 178.231 176.600 0.002 0.000 1.049 266 K CA 1.570 57.857 56.287 0.001 0.000 0.939 266 K CB 0.017 32.520 32.500 0.004 0.000 0.717 266 K HN -0.061 nan 8.250 nan 0.000 0.438 267 T N 1.375 115.931 114.554 0.004 0.000 2.803 267 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 267 T C 1.450 176.151 174.700 0.001 0.000 1.052 267 T CA 1.620 63.721 62.100 0.003 0.000 1.136 267 T CB -0.127 68.745 68.868 0.007 0.000 0.864 267 T HN 0.406 nan 8.240 nan 0.000 0.467 268 E N 0.657 120.857 120.200 0.000 0.000 2.072 268 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 268 E C 2.499 179.098 176.600 -0.002 0.000 0.985 268 E CA 0.909 57.309 56.400 -0.001 0.000 0.801 268 E CB -0.146 29.553 29.700 -0.002 0.000 0.750 268 E HN 0.470 nan 8.360 nan 0.000 0.452 269 A N 0.996 123.815 122.820 -0.003 0.000 2.014 269 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 269 A C 1.833 179.416 177.584 -0.003 0.000 1.163 269 A CA 1.030 53.066 52.037 -0.003 0.000 0.652 269 A CB -0.232 18.766 19.000 -0.003 0.000 0.808 269 A HN 0.135 nan 8.150 nan 0.000 0.449 270 E N -0.268 119.931 120.200 -0.002 0.000 2.106 270 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 270 E C 1.850 178.448 176.600 -0.003 0.000 0.984 270 E CA 0.959 57.358 56.400 -0.002 0.000 0.806 270 E CB -0.211 29.488 29.700 -0.002 0.000 0.750 270 E HN 0.618 nan 8.360 nan 0.000 0.458 271 L N 0.682 121.903 121.223 -0.004 0.000 2.056 271 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 271 L C 2.527 179.395 176.870 -0.004 0.000 1.078 271 L CA 1.093 55.930 54.840 -0.005 0.000 0.749 271 L CB -0.180 41.876 42.059 -0.005 0.000 0.901 271 L HN -0.093 nan 8.230 nan 0.000 0.433 272 K N -0.769 119.629 120.400 -0.004 0.000 2.281 272 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 272 K C 1.933 178.532 176.600 -0.003 0.000 1.046 272 K CA 1.168 57.453 56.287 -0.003 0.000 0.938 272 K CB -0.414 32.084 32.500 -0.003 0.000 0.737 272 K HN 0.542 nan 8.250 nan 0.000 0.458 273 Q N -1.808 117.990 119.800 -0.003 0.000 2.302 273 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 273 Q C 1.384 177.382 176.000 -0.003 0.000 0.936 273 Q CA 0.802 56.603 55.803 -0.003 0.000 0.886 273 Q CB 0.816 29.552 28.738 -0.003 0.000 0.986 273 Q HN 0.601 nan 8.270 nan 0.000 0.487 274 G N 0.458 109.256 108.800 -0.004 0.000 2.159 274 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.170 274 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.170 274 G C -0.039 174.858 174.900 -0.005 0.000 1.007 274 G CA -0.620 44.477 45.100 -0.005 0.000 0.672 274 G HN 0.193 nan 8.290 nan 0.000 0.507 275 I N 1.969 122.536 120.570 -0.005 0.000 2.517 275 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 275 I C 2.076 178.189 176.117 -0.007 0.000 1.106 275 I CA 0.735 62.032 61.300 -0.005 0.000 1.402 275 I CB 0.798 38.795 38.000 -0.004 0.000 1.399 275 I HN 0.353 nan 8.210 nan 0.000 0.535 276 T N 5.324 119.873 114.554 -0.008 0.000 2.612 276 T HA -0.113 4.237 4.350 -0.000 0.000 0.259 276 T C 0.983 175.675 174.700 -0.012 0.000 1.065 276 T CA 0.780 62.874 62.100 -0.010 0.000 1.167 276 T CB -0.122 68.740 68.868 -0.010 0.000 0.863 276 T HN 0.597 nan 8.240 nan 0.000 0.407 277 K N 1.784 122.177 120.400 -0.012 0.000 5.769 277 K HA -0.090 4.230 4.320 -0.000 0.000 0.528 277 K C -2.537 174.052 176.600 -0.019 0.000 1.321 277 K CA -0.105 56.173 56.287 -0.014 0.000 1.369 277 K CB -0.534 31.959 32.500 -0.012 0.000 1.857 277 K HN 0.376 nan 8.250 nan 0.000 0.330 278 P HA 0.162 nan 4.420 nan 0.000 0.273 278 P C -0.627 176.656 177.300 -0.028 0.000 1.250 278 P CA -0.668 62.418 63.100 -0.023 0.000 0.793 278 P CB 0.683 32.371 31.700 -0.021 0.000 1.011 279 V N 0.234 120.128 119.914 -0.033 0.000 2.604 279 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 279 V C 0.366 176.437 176.094 -0.038 0.000 1.043 279 V CA -0.632 61.643 62.300 -0.040 0.000 0.888 279 V CB 1.592 33.384 31.823 -0.051 0.000 0.995 279 V HN 0.765 nan 8.190 nan 0.000 0.429 280 S N 2.427 118.104 115.700 -0.039 0.000 2.566 280 S HA 0.033 4.503 4.470 -0.000 0.000 0.280 280 S C 1.051 175.630 174.600 -0.035 0.000 1.343 280 S CA 0.224 58.402 58.200 -0.036 0.000 1.036 280 S CB 0.753 63.930 63.200 -0.038 0.000 0.866 280 S HN 0.802 nan 8.310 nan 0.000 0.526 281 E N 1.415 121.596 120.200 -0.031 0.000 2.171 281 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 281 E C 1.906 178.485 176.600 -0.035 0.000 0.997 281 E CA 1.839 58.221 56.400 -0.030 0.000 0.810 281 E CB -0.157 29.526 29.700 -0.027 0.000 0.738 281 E HN 0.823 nan 8.360 nan 0.000 0.467 282 K N -0.467 119.909 120.400 -0.040 0.000 2.062 282 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 282 K C 1.903 178.476 176.600 -0.044 0.000 1.051 282 K CA 1.028 57.286 56.287 -0.049 0.000 0.941 282 K CB -0.025 32.446 32.500 -0.048 0.000 0.719 282 K HN 0.151 nan 8.250 nan 0.000 0.440 283 L N 0.729 121.928 121.223 -0.039 0.000 2.179 283 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 283 L C 2.222 179.069 176.870 -0.039 0.000 1.096 283 L CA 0.455 55.274 54.840 -0.036 0.000 0.779 283 L CB -0.223 41.807 42.059 -0.049 0.000 0.922 283 L HN 0.174 nan 8.230 nan 0.000 0.443 284 L N -0.399 120.799 121.223 -0.041 0.000 2.046 284 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 284 L C 1.821 178.678 176.870 -0.022 0.000 1.077 284 L CA 0.977 55.792 54.840 -0.041 0.000 0.747 284 L CB -1.167 40.869 42.059 -0.038 0.000 0.896 284 L HN 0.466 nan 8.230 nan 0.000 0.432 285 G N -0.299 108.492 108.800 -0.014 0.000 2.614 285 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.303 285 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.303 285 G C 0.091 175.000 174.900 0.015 0.000 1.270 285 G CA 0.235 45.337 45.100 0.004 0.000 0.988 285 G HN 0.391 nan 8.290 nan 0.000 0.551 286 S N -0.516 115.210 115.700 0.042 0.000 2.475 286 S HA 0.579 5.049 4.470 -0.000 0.000 0.298 286 S C 1.452 176.083 174.600 0.051 0.000 1.119 286 S CA 0.702 58.939 58.200 0.060 0.000 1.085 286 S CB 1.445 64.709 63.200 0.106 0.000 1.028 286 S HN 1.836 nan 8.310 nan 0.000 0.489 287 S N 3.719 119.447 115.700 0.046 0.000 2.561 287 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 287 S C 0.413 175.059 174.600 0.076 0.000 0.977 287 S CA 0.040 58.254 58.200 0.024 0.000 0.926 287 S CB -0.477 62.729 63.200 0.011 0.000 0.769 287 S HN 0.770 nan 8.310 nan 0.000 0.533 288 Y N 3.789 124.093 120.300 0.006 0.000 2.637 288 Y HA 0.422 4.972 4.550 0.000 0.000 0.350 288 Y C 0.299 176.227 175.900 0.047 0.000 1.069 288 Y CA -1.402 56.713 58.100 0.025 0.000 1.397 288 Y CB 0.080 38.559 38.460 0.032 0.000 1.163 288 Y HN -0.041 nan 8.280 nan 0.000 0.527 289 K N 4.498 124.680 120.400 -0.364 0.000 2.402 289 K HA 0.290 4.610 4.320 -0.000 0.000 0.285 289 K C -0.656 175.656 176.600 -0.481 0.000 1.054 289 K CA 0.374 56.493 56.287 -0.279 0.000 1.001 289 K CB 0.073 32.495 32.500 -0.130 0.000 0.946 289 K HN 0.797 nan 8.250 nan 0.000 0.473 290 T N 1.718 116.147 114.554 -0.209 0.000 2.733 290 T HA 0.229 4.579 4.350 -0.000 0.000 0.312 290 T C -1.149 173.584 174.700 0.056 0.000 1.590 290 T CA -0.603 61.424 62.100 -0.121 0.000 1.005 290 T CB 0.971 69.761 68.868 -0.131 0.000 1.528 290 T HN 0.551 nan 8.240 nan 0.000 0.496 291 T N 2.059 116.661 114.554 0.081 0.000 2.918 291 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 291 T C 0.671 175.448 174.700 0.127 0.000 1.045 291 T CA 0.375 62.535 62.100 0.101 0.000 1.114 291 T CB 0.056 68.966 68.868 0.071 0.000 0.965 291 T HN 0.860 nan 8.240 nan 0.000 0.540 292 T N 1.800 116.431 114.554 0.127 0.000 2.847 292 T HA 0.563 4.913 4.350 -0.000 0.000 0.279 292 T C 1.745 176.511 174.700 0.109 0.000 0.984 292 T CA -0.404 61.787 62.100 0.152 0.000 0.988 292 T CB 0.686 69.655 68.868 0.168 0.000 1.040 292 T HN 0.634 nan 8.240 nan 0.000 0.528 293 A N 0.826 123.738 122.820 0.153 0.000 1.978 293 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 293 A C 2.193 179.772 177.584 -0.008 0.000 1.170 293 A CA 1.750 53.855 52.037 0.114 0.000 0.636 293 A CB -1.173 17.959 19.000 0.221 0.000 0.810 293 A HN 0.991 nan 8.150 nan 0.000 0.448 294 I N -4.214 116.237 120.570 -0.198 0.000 3.728 294 I HA 0.138 4.308 4.170 -0.000 0.000 0.307 294 I C 1.511 177.567 176.117 -0.102 0.000 1.276 294 I CA 0.901 62.053 61.300 -0.247 0.000 1.285 294 I CB 0.001 37.668 38.000 -0.556 0.000 1.038 294 I HN 0.202 nan 8.210 nan 0.000 0.445 295 E N 2.143 122.326 120.200 -0.029 0.000 2.094 295 E HA 0.273 4.623 4.350 -0.000 0.000 0.193 295 E C 0.982 177.662 176.600 0.132 0.000 0.950 295 E CA 0.570 57.007 56.400 0.061 0.000 0.842 295 E CB 0.079 29.820 29.700 0.069 0.000 0.816 295 E HN 0.501 nan 8.360 nan 0.000 0.465 296 G N 3.100 111.970 108.800 0.117 0.000 2.636 296 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 296 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 296 G C -0.174 174.861 174.900 0.226 0.000 1.018 296 G CA 0.523 45.715 45.100 0.153 0.000 1.308 296 G HN 0.455 nan 8.290 nan 0.000 0.514 297 E N -0.971 119.307 120.200 0.130 0.000 2.183 297 E HA -0.349 4.001 4.350 -0.000 0.000 0.196 297 E C 1.188 177.768 176.600 -0.034 0.000 1.364 297 E CA 1.274 57.720 56.400 0.076 0.000 0.700 297 E CB -1.941 27.828 29.700 0.114 0.000 1.106 297 E HN 1.615 nan 8.360 nan 0.000 0.347 298 I N -1.330 119.072 120.570 -0.280 0.000 2.676 298 I HA -0.194 3.976 4.170 -0.000 0.000 0.259 298 I C 2.496 178.075 176.117 -0.896 0.000 1.194 298 I CA 1.032 61.837 61.300 -0.825 0.000 1.473 298 I CB -0.556 37.155 38.000 -0.482 0.000 1.096 298 I HN 0.248 nan 8.210 nan 0.000 0.443 299 R N 1.723 121.720 120.500 -0.838 0.000 2.193 299 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 299 R C 1.258 177.254 176.300 -0.506 0.000 1.110 299 R CA 1.927 57.307 56.100 -1.200 0.000 0.988 299 R CB -1.011 28.932 30.300 -0.595 0.000 0.871 299 R HN 0.511 nan 8.270 nan 0.000 0.458 300 N N 0.332 118.876 118.700 -0.260 0.000 2.349 300 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 300 N C 1.190 176.710 175.510 0.017 0.000 1.024 300 N CA 0.931 53.957 53.050 -0.039 0.000 0.869 300 N CB 0.006 38.533 38.487 0.068 0.000 1.022 300 N HN 0.349 nan 8.380 nan 0.000 0.433 301 F N -1.280 118.615 119.950 -0.091 0.000 2.721 301 F HA 0.639 5.166 4.527 -0.000 0.000 0.301 301 F C 1.281 177.021 175.800 -0.099 0.000 1.096 301 F CA -0.413 57.551 58.000 -0.060 0.000 1.308 301 F CB 0.199 39.171 39.000 -0.047 0.000 1.086 301 F HN -0.101 nan 8.300 nan 0.000 0.587 302 A N -1.139 121.274 122.820 -0.679 0.000 2.141 302 A HA 0.281 4.601 4.320 -0.000 0.000 0.201 302 A C 0.234 177.620 177.584 -0.330 0.000 1.344 302 A CA -0.130 51.483 52.037 -0.707 0.000 0.971 302 A CB -0.584 17.619 19.000 -1.330 0.000 1.035 302 A HN 0.228 nan 8.150 nan 0.000 0.480 303 Y N 1.570 121.725 120.300 -0.241 0.000 2.394 303 Y HA 0.242 4.792 4.550 -0.000 0.000 0.351 303 Y C 1.223 177.060 175.900 -0.104 0.000 1.272 303 Y CA -0.895 57.156 58.100 -0.083 0.000 1.508 303 Y CB 0.196 38.637 38.460 -0.031 0.000 1.369 303 Y HN 0.217 nan 8.280 nan 0.000 0.639 304 R N 0.027 120.552 120.500 0.042 0.000 2.637 304 R HA 0.541 4.881 4.340 -0.000 0.000 0.269 304 R C 0.292 176.561 176.300 -0.052 0.000 1.089 304 R CA 0.058 56.116 56.100 -0.071 0.000 1.177 304 R CB 0.325 30.479 30.300 -0.244 0.000 1.091 304 R HN 0.857 nan 8.270 nan 0.000 0.540 305 G N 0.409 109.231 108.800 0.037 0.000 2.788 305 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 305 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 305 G C -1.023 173.864 174.900 -0.021 0.000 1.392 305 G CA -0.871 44.208 45.100 -0.037 0.000 0.810 305 G HN 0.384 nan 8.290 nan 0.000 0.508 306 I N 0.521 120.979 120.570 -0.186 0.000 2.315 306 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 306 I C -1.016 174.920 176.117 -0.301 0.000 1.006 306 I CA -0.207 61.021 61.300 -0.120 0.000 1.265 306 I CB 0.990 38.935 38.000 -0.092 0.000 1.387 306 I HN 0.153 nan 8.210 nan 0.000 0.475 307 F N 2.542 122.471 119.950 -0.034 0.000 2.563 307 F HA 0.347 4.874 4.527 -0.000 0.000 0.316 307 F C 0.498 176.313 175.800 0.025 0.000 1.076 307 F CA -0.750 57.241 58.000 -0.014 0.000 0.921 307 F CB 2.188 41.174 39.000 -0.023 0.000 1.209 307 F HN 0.355 nan 8.300 nan 0.000 0.462 308 T N -2.263 112.421 114.554 0.217 0.000 2.870 308 T HA 0.222 4.572 4.350 -0.000 0.000 0.300 308 T C 0.887 175.684 174.700 0.163 0.000 0.989 308 T CA -0.062 62.142 62.100 0.174 0.000 1.139 308 T CB 1.050 70.002 68.868 0.139 0.000 0.920 308 T HN 0.785 nan 8.240 nan 0.000 0.537 309 T N -0.687 113.945 114.554 0.130 0.000 3.065 309 T HA 0.530 4.880 4.350 -0.000 0.000 0.252 309 T C 0.664 175.406 174.700 0.071 0.000 1.099 309 T CA 0.037 62.191 62.100 0.092 0.000 1.063 309 T CB 0.087 69.003 68.868 0.080 0.000 0.948 309 T HN 1.030 nan 8.240 nan 0.000 0.506 310 A N 1.350 124.214 122.820 0.073 0.000 2.564 310 A HA 0.793 5.113 4.320 -0.000 0.000 0.288 310 A C -3.181 174.435 177.584 0.052 0.000 1.164 310 A CA -2.153 49.916 52.037 0.053 0.000 0.712 310 A CB 0.760 19.785 19.000 0.042 0.000 1.303 310 A HN 0.080 nan 8.150 nan 0.000 0.418 311 P HA 0.416 nan 4.420 nan 0.000 0.271 311 P C -0.960 176.349 177.300 0.015 0.000 1.220 311 P CA 0.394 63.511 63.100 0.029 0.000 0.768 311 P CB 0.300 32.011 31.700 0.018 0.000 0.848 312 I N 3.105 123.682 120.570 0.012 0.000 2.377 312 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 312 I C 0.620 176.706 176.117 -0.052 0.000 0.987 312 I CA -0.675 60.606 61.300 -0.032 0.000 1.185 312 I CB 1.365 39.343 38.000 -0.037 0.000 1.341 312 I HN 0.218 nan 8.210 nan 0.000 0.455 313 Q N 4.468 124.223 119.800 -0.075 0.000 2.226 313 Q HA 0.308 4.648 4.340 -0.000 0.000 0.256 313 Q C -0.325 175.618 176.000 -0.095 0.000 0.962 313 Q CA -0.973 54.790 55.803 -0.066 0.000 0.887 313 Q CB 2.167 30.876 28.738 -0.049 0.000 1.282 313 Q HN 0.385 nan 8.270 nan 0.000 0.449 314 K N 0.364 120.724 120.400 -0.068 0.000 2.466 314 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 314 K C 0.513 177.064 176.600 -0.081 0.000 1.048 314 K CA 1.341 57.587 56.287 -0.069 0.000 1.088 314 K CB -0.286 32.190 32.500 -0.040 0.000 0.884 314 K HN 0.882 nan 8.250 nan 0.000 0.478 315 G N 3.001 111.738 108.800 -0.105 0.000 2.259 315 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 315 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 315 G C -0.061 174.758 174.900 -0.135 0.000 1.001 315 G CA 0.044 45.087 45.100 -0.095 0.000 0.627 315 G HN 0.668 nan 8.290 nan 0.000 0.501 316 E N 1.481 121.569 120.200 -0.186 0.000 2.316 316 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 316 E C 0.900 177.306 176.600 -0.323 0.000 1.029 316 E CA 0.020 56.295 56.400 -0.208 0.000 0.871 316 E CB 0.746 30.335 29.700 -0.184 0.000 1.022 316 E HN 0.741 nan 8.360 nan 0.000 0.418 317 A N 4.363 127.057 122.820 -0.210 0.000 2.531 317 A HA 0.108 4.428 4.320 -0.000 0.000 0.236 317 A C -0.584 176.872 177.584 -0.214 0.000 1.062 317 A CA 0.083 52.013 52.037 -0.178 0.000 0.760 317 A CB -0.020 18.938 19.000 -0.070 0.000 0.995 317 A HN 0.550 nan 8.150 nan 0.000 0.501 318 F N 1.644 121.559 119.950 -0.059 0.000 2.399 318 F HA 0.492 5.019 4.527 -0.000 0.000 0.342 318 F C 1.161 176.901 175.800 -0.100 0.000 1.106 318 F CA 0.893 58.844 58.000 -0.081 0.000 1.196 318 F CB 1.505 40.434 39.000 -0.117 0.000 1.163 318 F HN 0.729 nan 8.300 nan 0.000 0.547 319 S N 0.826 116.600 115.700 0.124 0.000 2.615 319 S HA 0.315 4.785 4.470 -0.000 0.000 0.269 319 S C 0.378 175.010 174.600 0.053 0.000 1.161 319 S CA -0.837 57.382 58.200 0.032 0.000 0.817 319 S CB 1.415 64.633 63.200 0.030 0.000 1.131 319 S HN 0.504 nan 8.310 nan 0.000 0.467 320 E N 0.575 120.813 120.200 0.065 0.000 2.279 320 E HA -0.209 4.140 4.350 -0.000 0.000 0.205 320 E C 0.721 177.402 176.600 0.134 0.000 1.028 320 E CA 2.236 58.736 56.400 0.167 0.000 0.830 320 E CB -0.171 29.606 29.700 0.129 0.000 0.736 320 E HN 0.611 nan 8.360 nan 0.000 0.478 321 D N -1.434 119.021 120.400 0.091 0.000 2.354 321 D HA -0.021 4.619 4.640 -0.000 0.000 0.209 321 D C 0.801 177.149 176.300 0.080 0.000 1.015 321 D CA 0.717 54.761 54.000 0.073 0.000 0.867 321 D CB 0.031 40.859 40.800 0.048 0.000 0.933 321 D HN 0.398 nan 8.370 nan 0.000 0.520 322 N N 0.096 118.859 118.700 0.106 0.000 2.145 322 N HA 0.071 4.811 4.740 -0.000 0.000 0.219 322 N C 0.318 175.927 175.510 0.166 0.000 1.266 322 N CA -0.151 52.968 53.050 0.116 0.000 0.902 322 N CB 0.346 38.887 38.487 0.090 0.000 1.078 322 N HN 0.170 nan 8.380 nan 0.000 0.513 323 I N -3.063 117.627 120.570 0.200 0.000 2.828 323 I HA 0.983 5.153 4.170 -0.000 0.000 0.302 323 I C -1.115 175.197 176.117 0.325 0.000 1.101 323 I CA -1.532 59.909 61.300 0.235 0.000 1.031 323 I CB 2.407 40.519 38.000 0.187 0.000 1.231 323 I HN 0.017 nan 8.210 nan 0.000 0.427 324 A N 3.360 126.333 122.820 0.254 0.000 2.587 324 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 324 A C -1.207 176.336 177.584 -0.067 0.000 1.087 324 A CA -0.695 51.392 52.037 0.084 0.000 0.692 324 A CB 1.841 20.852 19.000 0.017 0.000 1.291 324 A HN 0.567 nan 8.150 nan 0.000 0.407 325 V N 2.239 121.916 119.914 -0.396 0.000 2.356 325 V HA 0.400 4.520 4.120 -0.000 0.000 0.258 325 V C -0.236 175.632 176.094 -0.377 0.000 1.065 325 V CA 0.485 62.491 62.300 -0.489 0.000 0.935 325 V CB -0.561 30.687 31.823 -0.958 0.000 1.061 325 V HN 0.614 nan 8.190 nan 0.000 0.484 326 L N 4.743 125.867 121.223 -0.165 0.000 2.327 326 L HA 0.654 4.994 4.340 -0.000 0.000 0.258 326 L C 0.149 176.883 176.870 -0.225 0.000 1.024 326 L CA -0.998 53.712 54.840 -0.216 0.000 0.825 326 L CB 2.393 44.308 42.059 -0.239 0.000 1.386 326 L HN 0.407 nan 8.230 nan 0.000 0.417 327 R N 1.582 121.866 120.500 -0.360 0.000 2.390 327 R HA 0.196 4.536 4.340 -0.000 0.000 0.291 327 R C -1.615 174.499 176.300 -0.312 0.000 1.070 327 R CA -1.497 54.407 56.100 -0.327 0.000 1.014 327 R CB 0.887 30.823 30.300 -0.605 0.000 1.007 327 R HN 0.352 nan 8.270 nan 0.000 0.466 328 P HA -0.128 nan 4.420 nan 0.000 0.221 328 P C 0.908 178.191 177.300 -0.028 0.000 1.150 328 P CA 1.384 64.418 63.100 -0.110 0.000 0.800 328 P CB 0.248 32.095 31.700 0.245 0.000 0.787 329 G N 0.805 109.702 108.800 0.161 0.000 2.629 329 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.313 329 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.313 329 G C 0.980 175.935 174.900 0.091 0.000 1.217 329 G CA 0.616 45.809 45.100 0.156 0.000 0.994 329 G HN 0.263 nan 8.290 nan 0.000 0.549 330 Q N 1.321 121.138 119.800 0.029 0.000 2.425 330 Q HA 0.130 4.470 4.340 -0.000 0.000 0.204 330 Q C 1.154 177.185 176.000 0.052 0.000 0.933 330 Q CA 0.773 56.590 55.803 0.024 0.000 0.939 330 Q CB 0.179 28.909 28.738 -0.015 0.000 1.044 330 Q HN 0.660 nan 8.270 nan 0.000 0.513 331 K N 1.601 122.050 120.400 0.082 0.000 2.154 331 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 331 K C -2.340 174.376 176.600 0.193 0.000 1.008 331 K CA -1.712 54.659 56.287 0.139 0.000 0.937 331 K CB -0.052 32.559 32.500 0.185 0.000 1.002 331 K HN -0.130 nan 8.250 nan 0.000 0.469 332 P HA -0.044 nan 4.420 nan 0.000 0.269 332 P C -0.751 176.645 177.300 0.160 0.000 1.209 332 P CA -0.244 62.936 63.100 0.133 0.000 0.776 332 P CB 0.486 32.230 31.700 0.073 0.000 0.876 333 Q N 1.354 121.218 119.800 0.107 0.000 2.392 333 Q HA 0.414 4.754 4.340 -0.000 0.000 0.262 333 Q C 0.371 176.251 176.000 -0.200 0.000 1.003 333 Q CA 0.399 56.242 55.803 0.068 0.000 0.888 333 Q CB 0.070 28.854 28.738 0.076 0.000 1.260 333 Q HN 0.613 nan 8.270 nan 0.000 0.435 334 G N 2.522 111.038 108.800 -0.474 0.000 2.522 334 G HA2 0.385 4.345 3.960 -0.000 0.000 0.304 334 G HA3 0.385 4.345 3.960 -0.000 0.000 0.304 334 G C -0.664 174.035 174.900 -0.335 0.000 1.210 334 G CA -0.873 43.826 45.100 -0.668 0.000 0.960 334 G HN 0.688 nan 8.290 nan 0.000 0.497 335 L N 0.939 121.950 121.223 -0.353 0.000 2.554 335 L HA -0.045 4.295 4.340 -0.000 0.000 0.293 335 L C 1.138 178.001 176.870 -0.012 0.000 1.252 335 L CA -0.121 54.566 54.840 -0.255 0.000 0.862 335 L CB 0.334 42.125 42.059 -0.447 0.000 1.113 335 L HN 0.593 nan 8.230 nan 0.000 0.510 336 H N 5.392 124.533 119.070 0.119 0.000 3.064 336 H HA -0.026 4.530 4.556 -0.000 0.000 0.329 336 H C -1.715 173.672 175.328 0.098 0.000 1.020 336 H CA -0.944 55.186 56.048 0.138 0.000 1.402 336 H CB 1.187 31.058 29.762 0.183 0.000 1.379 336 H HN 0.326 nan 8.280 nan 0.000 0.594 337 P HA -0.173 nan 4.420 nan 0.000 0.222 337 P C 1.244 178.593 177.300 0.081 0.000 1.142 337 P CA 1.521 64.558 63.100 -0.105 0.000 0.788 337 P CB -0.106 31.410 31.700 -0.306 0.000 0.767 338 R N -1.146 119.499 120.500 0.242 0.000 2.293 338 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 338 R C 0.816 176.947 176.300 -0.282 0.000 1.091 338 R CA 1.300 57.340 56.100 -0.101 0.000 1.004 338 R CB -1.115 28.976 30.300 -0.348 0.000 0.865 338 R HN 0.167 nan 8.270 nan 0.000 0.469 339 F N -0.826 119.198 119.950 0.123 0.000 2.664 339 F HA 0.234 4.761 4.527 -0.000 0.000 0.303 339 F C 1.338 177.143 175.800 0.009 0.000 1.092 339 F CA -0.879 57.144 58.000 0.039 0.000 1.305 339 F CB -0.058 38.912 39.000 -0.049 0.000 1.054 339 F HN -0.085 nan 8.300 nan 0.000 0.565 340 F N 1.528 121.501 119.950 0.038 0.000 2.113 340 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 340 F C 2.209 178.009 175.800 -0.000 0.000 1.103 340 F CA 1.813 59.803 58.000 -0.018 0.000 1.248 340 F CB -0.240 38.737 39.000 -0.038 0.000 0.999 340 F HN -0.056 nan 8.300 nan 0.000 0.475 341 E N 0.149 120.409 120.200 0.101 0.000 2.049 341 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 341 E C 2.089 178.663 176.600 -0.043 0.000 1.007 341 E CA 1.714 58.122 56.400 0.014 0.000 0.809 341 E CB -0.513 29.229 29.700 0.070 0.000 0.749 341 E HN 0.386 nan 8.360 nan 0.000 0.450 342 L N 0.818 122.051 121.223 0.016 0.000 1.990 342 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 342 L C 2.059 178.919 176.870 -0.016 0.000 1.072 342 L CA 1.724 56.588 54.840 0.040 0.000 0.755 342 L CB -0.376 41.768 42.059 0.142 0.000 0.889 342 L HN 0.175 nan 8.230 nan 0.000 0.432 343 L N -1.007 120.155 121.223 -0.103 0.000 2.046 343 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 343 L C 2.289 179.093 176.870 -0.110 0.000 1.077 343 L CA 1.790 56.530 54.840 -0.167 0.000 0.747 343 L CB -1.350 40.422 42.059 -0.477 0.000 0.896 343 L HN 0.504 nan 8.230 nan 0.000 0.432 344 T N -3.697 110.699 114.554 -0.264 0.000 3.163 344 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 344 T C 1.424 176.077 174.700 -0.079 0.000 1.156 344 T CA 0.626 62.607 62.100 -0.198 0.000 1.072 344 T CB -0.365 68.273 68.868 -0.384 0.000 0.937 344 T HN 0.353 nan 8.240 nan 0.000 0.528 345 S N 0.336 116.009 115.700 -0.044 0.000 2.685 345 S HA 0.512 4.982 4.470 -0.000 0.000 0.240 345 S C 1.476 176.083 174.600 0.013 0.000 0.967 345 S CA -0.069 58.127 58.200 -0.008 0.000 1.009 345 S CB -0.768 62.433 63.200 0.002 0.000 0.776 345 S HN 1.116 nan 8.310 nan 0.000 0.467 346 G N -0.086 108.727 108.800 0.022 0.000 2.138 346 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 346 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 346 G C -0.084 174.845 174.900 0.049 0.000 0.998 346 G CA -0.218 44.899 45.100 0.027 0.000 0.668 346 G HN 0.599 nan 8.290 nan 0.000 0.516 347 V N 0.539 120.513 119.914 0.100 0.000 2.881 347 V HA 0.637 4.757 4.120 -0.000 0.000 0.303 347 V C 0.973 177.156 176.094 0.148 0.000 1.070 347 V CA -0.089 62.304 62.300 0.154 0.000 1.074 347 V CB 1.343 33.294 31.823 0.212 0.000 1.012 347 V HN 0.433 nan 8.190 nan 0.000 0.482 348 R N 1.547 122.079 120.500 0.053 0.000 2.803 348 R HA 0.736 5.076 4.340 -0.000 0.000 0.276 348 R C -0.530 175.636 176.300 -0.223 0.000 0.978 348 R CA -0.691 55.302 56.100 -0.177 0.000 0.939 348 R CB 1.861 32.094 30.300 -0.112 0.000 1.179 348 R HN 0.816 nan 8.270 nan 0.000 0.472 349 A N 1.107 123.625 122.820 -0.503 0.000 2.462 349 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 349 A C 1.094 178.623 177.584 -0.091 0.000 1.076 349 A CA -0.380 51.483 52.037 -0.291 0.000 0.773 349 A CB 0.359 19.147 19.000 -0.354 0.000 1.010 349 A HN 0.701 nan 8.150 nan 0.000 0.493 350 V N 0.034 119.949 119.914 0.000 0.000 3.647 350 V HA 0.328 4.448 4.120 -0.000 0.000 0.279 350 V C 0.502 176.596 176.094 0.000 0.000 1.314 350 V CA 0.726 63.029 62.300 0.005 0.000 1.125 350 V CB -1.517 30.325 31.823 0.033 0.000 0.907 350 V HN 0.989 nan 8.190 nan 0.000 0.434 351 R N -1.514 118.984 120.500 -0.003 0.000 2.716 351 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 351 R C -1.757 174.536 176.300 -0.011 0.000 1.028 351 R CA -0.869 55.229 56.100 -0.003 0.000 0.883 351 R CB 0.329 30.637 30.300 0.012 0.000 1.250 351 R HN 0.052 nan 8.270 nan 0.000 0.465 352 D N 1.552 121.945 120.400 -0.010 0.000 2.493 352 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 352 D C -0.074 176.231 176.300 0.008 0.000 1.142 352 D CA 0.608 54.602 54.000 -0.009 0.000 0.872 352 D CB 0.547 41.345 40.800 -0.004 0.000 1.173 352 D HN 0.325 nan 8.370 nan 0.000 0.467 353 I N 3.365 123.944 120.570 0.015 0.000 2.436 353 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 353 I C -2.305 173.834 176.117 0.037 0.000 1.010 353 I CA -2.292 59.030 61.300 0.036 0.000 1.098 353 I CB 2.031 40.072 38.000 0.068 0.000 1.266 353 I HN 0.000 nan 8.210 nan 0.000 0.434 354 P HA 0.110 nan 4.420 nan 0.000 0.270 354 P C -0.309 177.026 177.300 0.059 0.000 1.223 354 P CA -0.236 62.888 63.100 0.041 0.000 0.785 354 P CB 0.579 32.303 31.700 0.040 0.000 0.923 355 A N 1.415 124.269 122.820 0.056 0.000 2.406 355 A HA 0.130 4.450 4.320 -0.000 0.000 0.243 355 A C 0.777 178.415 177.584 0.090 0.000 1.082 355 A CA 0.167 52.247 52.037 0.071 0.000 0.786 355 A CB -0.769 18.264 19.000 0.054 0.000 1.029 355 A HN 0.774 nan 8.150 nan 0.000 0.495 356 D N -0.766 119.705 120.400 0.118 0.000 2.945 356 D HA -0.123 4.517 4.640 -0.000 0.000 0.225 356 D C -0.400 176.043 176.300 0.238 0.000 1.158 356 D CA 1.742 55.828 54.000 0.145 0.000 0.805 356 D CB -1.192 39.654 40.800 0.076 0.000 1.098 356 D HN 0.633 nan 8.370 nan 0.000 0.426 357 T N -0.136 114.569 114.554 0.251 0.000 2.841 357 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 357 T C 0.680 175.430 174.700 0.083 0.000 1.000 357 T CA -0.212 62.007 62.100 0.198 0.000 0.977 357 T CB 2.049 70.969 68.868 0.087 0.000 0.979 357 T HN 0.146 nan 8.240 nan 0.000 0.446 358 G N 2.786 111.468 108.800 -0.197 0.000 2.378 358 G HA2 0.430 4.390 3.960 -0.000 0.000 0.255 358 G HA3 0.430 4.390 3.960 -0.000 0.000 0.255 358 G C 0.221 174.857 174.900 -0.439 0.000 1.270 358 G CA -0.554 44.008 45.100 -0.897 0.000 0.876 358 G HN 0.641 nan 8.290 nan 0.000 0.521 359 I N 1.302 121.605 120.570 -0.445 0.000 2.813 359 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 359 I C 0.586 176.484 176.117 -0.365 0.000 1.196 359 I CA 0.231 61.334 61.300 -0.328 0.000 1.421 359 I CB 0.949 38.724 38.000 -0.375 0.000 1.365 359 I HN 0.079 nan 8.210 nan 0.000 0.591 360 V N 5.113 124.841 119.914 -0.310 0.000 3.159 360 V HA 0.252 4.372 4.120 -0.000 0.000 0.308 360 V C -0.052 175.879 176.094 -0.272 0.000 1.190 360 V CA -0.578 61.556 62.300 -0.277 0.000 1.037 360 V CB 2.454 34.208 31.823 -0.116 0.000 1.060 360 V HN 0.848 nan 8.190 nan 0.000 0.437 361 W N -0.100 121.143 121.300 -0.095 0.000 2.402 361 W HA -0.064 4.596 4.660 0.000 0.000 0.286 361 W C 1.720 178.204 176.519 -0.058 0.000 1.221 361 W CA 0.883 58.166 57.345 -0.103 0.000 1.257 361 W CB 0.147 29.544 29.460 -0.105 0.000 1.120 361 W HN 0.686 nan 8.180 nan 0.000 0.551 362 D N -0.024 120.482 120.400 0.176 0.000 2.351 362 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 362 D C 1.275 177.625 176.300 0.084 0.000 0.968 362 D CA 1.171 55.238 54.000 0.112 0.000 0.899 362 D CB -0.361 40.484 40.800 0.076 0.000 0.907 362 D HN 0.182 nan 8.370 nan 0.000 0.514 363 D N -0.358 120.083 120.400 0.069 0.000 2.289 363 D HA -0.006 4.634 4.640 -0.000 0.000 0.207 363 D C 2.023 178.408 176.300 0.141 0.000 0.966 363 D CA 0.421 54.473 54.000 0.087 0.000 0.868 363 D CB 0.408 41.256 40.800 0.080 0.000 0.943 363 D HN 0.438 nan 8.370 nan 0.000 0.514 364 I N -2.888 117.767 120.570 0.141 0.000 4.323 364 I HA 0.200 4.370 4.170 -0.000 0.000 0.328 364 I C 0.218 176.431 176.117 0.159 0.000 1.310 364 I CA -0.028 61.380 61.300 0.180 0.000 1.186 364 I CB 0.308 38.400 38.000 0.152 0.000 1.130 364 I HN -0.255 nan 8.210 nan 0.000 0.411 365 L N 2.909 124.224 121.223 0.154 0.000 2.282 365 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 365 L C -0.484 176.424 176.870 0.064 0.000 1.033 365 L CA -0.729 54.174 54.840 0.105 0.000 0.807 365 L CB 2.303 44.420 42.059 0.096 0.000 1.209 365 L HN 0.122 nan 8.230 nan 0.000 0.423 366 L N 4.424 125.672 121.223 0.042 0.000 2.360 366 L HA 0.146 4.486 4.340 -0.000 0.000 0.276 366 L C 0.714 177.595 176.870 0.018 0.000 1.121 366 L CA 0.707 55.563 54.840 0.028 0.000 0.845 366 L CB 0.161 42.232 42.059 0.020 0.000 1.143 366 L HN 0.583 nan 8.230 nan 0.000 0.452 367 K N 2.442 122.852 120.400 0.016 0.000 2.477 367 K HA 0.255 4.575 4.320 -0.000 0.000 0.208 367 K C -0.685 175.919 176.600 0.007 0.000 1.117 367 K CA -0.306 55.987 56.287 0.010 0.000 1.039 367 K CB 0.816 33.324 32.500 0.014 0.000 0.937 367 K HN 0.608 nan 8.250 nan 0.000 0.570 368 D N 0.000 120.404 120.400 0.007 0.000 6.856 368 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 368 D CA 0.000 54.003 54.000 0.005 0.000 0.868 368 D CB 0.000 40.803 40.800 0.005 0.000 0.688 368 D HN 0.000 nan 8.370 nan 0.000 0.683