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 3qfe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVPRVPQPGI WCPAVTFFDS KTDTLDLASQ ERYYAYLARS GLTGLVILGT DATA SEQUENCE NAEAFLLTRE ERAQLIATAR KAVGPDFPIM AGVGAHSTRQ VLEHINDASV DATA SEQUENCE AGANYVLVLP PAYXXXXTTP PVIKSFFDDV SCQSPLPVVI YNFPXXXXXI DATA SEQUENCE DLDSDMITTI ARKNPNVVGV KLTCASVGKI TRLAATLPPA AFSVFGGQSD DATA SEQUENCE FLIGGLSVGS AGCIAAFANV FPKTVSKIYE LYKAGKVDQA MELHRKAALA DATA SEQUENCE ESPXXXGIAT TKYAAAIFSA KAAGIEDAEE KLRPRKPYDP PSEAAKQEVR DATA SEQUENCE KVMAEVAAIE AGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 4.832 124.739 119.914 -0.012 0.000 2.479 2 V HA 0.455 4.577 4.120 0.003 0.000 0.281 2 V C -1.784 174.333 176.094 0.039 0.000 1.031 2 V CA -0.991 61.308 62.300 -0.002 0.000 1.038 2 V CB 0.630 32.411 31.823 -0.070 0.000 0.981 2 V HN 0.662 nan 8.190 nan 0.000 0.478 3 P HA 0.243 nan 4.420 nan 0.000 0.276 3 P C 0.628 178.056 177.300 0.214 0.000 1.244 3 P CA -0.638 62.539 63.100 0.128 0.000 0.801 3 P CB 1.115 32.888 31.700 0.121 0.000 1.006 4 R N 0.668 121.265 120.500 0.161 0.000 2.105 4 R HA -0.026 4.316 4.340 0.003 0.000 0.239 4 R C 0.126 176.585 176.300 0.265 0.000 1.135 4 R CA 1.101 57.319 56.100 0.196 0.000 0.967 4 R CB -0.199 30.167 30.300 0.110 0.000 0.861 4 R HN 0.316 nan 8.270 nan 0.000 0.442 5 V N 2.791 122.796 119.914 0.153 0.000 2.394 5 V HA 0.265 4.387 4.120 0.003 0.000 0.282 5 V C -2.224 173.856 176.094 -0.024 0.000 1.031 5 V CA -2.099 60.217 62.300 0.027 0.000 0.881 5 V CB 1.471 33.296 31.823 0.005 0.000 0.982 5 V HN 0.172 nan 8.190 nan 0.000 0.451 6 P HA 0.087 nan 4.420 nan 0.000 0.264 6 P C -0.439 176.922 177.300 0.101 0.000 1.193 6 P CA 0.051 62.983 63.100 -0.280 0.000 0.763 6 P CB 0.308 31.631 31.700 -0.629 0.000 0.810 7 Q N 4.985 124.973 119.800 0.313 0.000 2.337 7 Q HA 0.123 4.465 4.340 0.003 0.000 0.270 7 Q C -1.964 174.253 176.000 0.360 0.000 1.002 7 Q CA -1.325 54.629 55.803 0.250 0.000 0.888 7 Q CB -0.328 28.510 28.738 0.165 0.000 1.222 7 Q HN 0.366 nan 8.270 nan 0.000 0.400 8 P HA 0.130 nan 4.420 nan 0.000 0.268 8 P C -0.154 177.190 177.300 0.073 0.000 1.205 8 P CA 0.356 63.537 63.100 0.135 0.000 0.771 8 P CB 0.884 32.648 31.700 0.107 0.000 0.858 9 G N 1.661 110.377 108.800 -0.139 0.000 2.334 9 G HA2 0.145 4.107 3.960 0.003 0.000 0.249 9 G HA3 0.145 4.107 3.960 0.003 0.000 0.249 9 G C -1.832 172.840 174.900 -0.379 0.000 1.327 9 G CA -0.707 43.862 45.100 -0.884 0.000 0.979 9 G HN 0.375 nan 8.290 nan 0.000 0.471 10 I N 0.306 120.649 120.570 -0.377 0.000 2.339 10 I HA 0.533 4.705 4.170 0.003 0.000 0.290 10 I C -1.059 174.967 176.117 -0.151 0.000 0.994 10 I CA -0.684 60.548 61.300 -0.113 0.000 1.191 10 I CB 0.857 38.807 38.000 -0.085 0.000 1.343 10 I HN 0.495 nan 8.210 nan 0.000 0.458 11 W N 5.599 126.796 121.300 -0.172 0.000 2.632 11 W HA 0.473 5.135 4.660 0.003 0.000 0.328 11 W C -0.216 176.230 176.519 -0.123 0.000 1.044 11 W CA -0.519 56.709 57.345 -0.196 0.000 1.225 11 W CB 1.648 30.883 29.460 -0.376 0.000 1.396 11 W HN 0.442 nan 8.180 nan 0.000 0.499 12 C N 7.042 126.405 119.300 0.106 0.000 2.281 12 C HA 0.542 5.004 4.460 0.003 0.000 0.325 12 C C -2.017 173.037 174.990 0.108 0.000 1.282 12 C CA -2.448 56.625 59.018 0.092 0.000 1.640 12 C CB 0.020 27.796 27.740 0.059 0.000 2.288 12 C HN 0.364 nan 8.230 nan 0.000 0.507 13 P HA 0.245 nan 4.420 nan 0.000 0.266 13 P C -0.163 177.230 177.300 0.155 0.000 1.586 13 P CA 0.441 63.596 63.100 0.092 0.000 1.088 13 P CB 0.294 32.023 31.700 0.049 0.000 1.584 14 A N 4.539 127.488 122.820 0.215 0.000 2.462 14 A HA 0.348 4.670 4.320 0.003 0.000 0.243 14 A C 0.895 178.663 177.584 0.307 0.000 1.076 14 A CA -0.397 51.861 52.037 0.369 0.000 0.773 14 A CB 0.041 19.392 19.000 0.585 0.000 1.010 14 A HN 0.489 nan 8.150 nan 0.000 0.493 15 V N 0.793 120.855 119.914 0.246 0.000 3.319 15 V HA 0.627 4.749 4.120 0.003 0.000 0.303 15 V C 0.355 176.402 176.094 -0.078 0.000 1.094 15 V CA -0.186 62.121 62.300 0.012 0.000 1.106 15 V CB 0.701 32.428 31.823 -0.161 0.000 1.099 15 V HN 0.798 nan 8.190 nan 0.000 0.476 16 T N 2.323 116.749 114.554 -0.213 0.000 2.807 16 T HA 0.608 4.960 4.350 0.003 0.000 0.279 16 T C -0.714 173.616 174.700 -0.617 0.000 0.993 16 T CA 0.081 61.985 62.100 -0.326 0.000 0.970 16 T CB 0.839 69.503 68.868 -0.341 0.000 0.950 16 T HN 0.480 nan 8.240 nan 0.000 0.441 17 F N 2.765 122.377 119.950 -0.564 0.000 2.410 17 F HA 0.552 5.081 4.527 0.003 0.000 0.348 17 F C -0.104 175.354 175.800 -0.570 0.000 1.106 17 F CA -0.667 57.061 58.000 -0.452 0.000 1.163 17 F CB 0.606 39.406 39.000 -0.334 0.000 1.129 17 F HN 0.439 nan 8.300 nan 0.000 0.516 18 F N 0.949 120.945 119.950 0.076 0.000 2.495 18 F HA 0.217 4.746 4.527 0.003 0.000 0.327 18 F C -0.016 175.817 175.800 0.055 0.000 1.103 18 F CA -1.418 56.616 58.000 0.057 0.000 0.949 18 F CB 1.329 40.348 39.000 0.032 0.000 1.142 18 F HN 0.327 nan 8.300 nan 0.000 0.457 19 D N 1.186 121.727 120.400 0.235 0.000 2.344 19 D HA 0.087 4.729 4.640 0.003 0.000 0.253 19 D C 1.148 177.527 176.300 0.132 0.000 1.255 19 D CA 0.397 54.482 54.000 0.142 0.000 0.894 19 D CB 1.101 41.958 40.800 0.095 0.000 1.067 19 D HN 0.465 nan 8.370 nan 0.000 0.492 20 S N 2.990 118.754 115.700 0.106 0.000 2.374 20 S HA -0.267 4.205 4.470 0.003 0.000 0.227 20 S C 2.231 176.855 174.600 0.039 0.000 1.037 20 S CA 2.053 60.293 58.200 0.067 0.000 1.024 20 S CB -0.194 63.037 63.200 0.053 0.000 0.861 20 S HN 0.625 nan 8.310 nan 0.000 0.456 21 K N 0.013 120.436 120.400 0.038 0.000 2.155 21 K HA -0.034 4.288 4.320 0.003 0.000 0.203 21 K C 1.908 178.521 176.600 0.022 0.000 1.052 21 K CA 1.831 58.132 56.287 0.024 0.000 0.948 21 K CB -1.307 31.206 32.500 0.021 0.000 0.728 21 K HN 0.735 nan 8.250 nan 0.000 0.448 22 T N -3.226 111.348 114.554 0.034 0.000 3.044 22 T HA 0.192 4.544 4.350 0.003 0.000 0.260 22 T C 0.335 175.056 174.700 0.035 0.000 1.019 22 T CA 0.696 62.815 62.100 0.032 0.000 0.921 22 T CB -0.005 68.886 68.868 0.038 0.000 1.053 22 T HN 0.421 nan 8.240 nan 0.000 0.533 23 D N 2.303 122.726 120.400 0.039 0.000 2.697 23 D HA -0.153 4.489 4.640 0.003 0.000 0.235 23 D C 0.048 176.397 176.300 0.082 0.000 1.167 23 D CA 1.386 55.398 54.000 0.021 0.000 0.656 23 D CB -1.357 39.416 40.800 -0.044 0.000 1.025 23 D HN 0.825 nan 8.370 nan 0.000 0.419 24 T N -2.713 111.933 114.554 0.154 0.000 2.930 24 T HA 0.645 4.997 4.350 0.003 0.000 0.290 24 T C 0.756 175.621 174.700 0.275 0.000 1.052 24 T CA -1.234 60.977 62.100 0.186 0.000 1.017 24 T CB 1.161 70.093 68.868 0.106 0.000 1.137 24 T HN 0.158 nan 8.240 nan 0.000 0.511 25 L N 1.789 123.145 121.223 0.221 0.000 2.525 25 L HA 0.167 4.509 4.340 0.003 0.000 0.278 25 L C 0.396 177.293 176.870 0.045 0.000 1.218 25 L CA -0.013 54.882 54.840 0.092 0.000 0.878 25 L CB 0.103 42.188 42.059 0.044 0.000 1.127 25 L HN 0.768 nan 8.230 nan 0.000 0.492 26 D N 3.855 124.255 120.400 -0.001 0.000 2.499 26 D HA 0.178 4.820 4.640 0.003 0.000 0.225 26 D C 0.870 177.110 176.300 -0.099 0.000 1.124 26 D CA -0.148 53.837 54.000 -0.024 0.000 0.938 26 D CB 0.768 41.569 40.800 0.002 0.000 1.014 26 D HN 0.401 nan 8.370 nan 0.000 0.517 27 L N 2.207 123.383 121.223 -0.077 0.000 2.156 27 L HA -0.056 4.286 4.340 0.003 0.000 0.208 27 L C 2.319 179.105 176.870 -0.140 0.000 1.095 27 L CA 0.943 55.727 54.840 -0.094 0.000 0.770 27 L CB -0.189 41.847 42.059 -0.038 0.000 0.914 27 L HN 0.382 nan 8.230 nan 0.000 0.439 28 A N -0.663 122.077 122.820 -0.134 0.000 1.898 28 A HA -0.152 4.170 4.320 0.003 0.000 0.216 28 A C 2.509 179.951 177.584 -0.237 0.000 1.181 28 A CA 1.839 53.790 52.037 -0.144 0.000 0.620 28 A CB -0.480 18.458 19.000 -0.103 0.000 0.819 28 A HN 0.322 nan 8.150 nan 0.000 0.442 29 S N -0.708 114.790 115.700 -0.336 0.000 2.368 29 S HA -0.178 4.294 4.470 0.003 0.000 0.225 29 S C 2.144 176.223 174.600 -0.868 0.000 1.030 29 S CA 1.589 59.424 58.200 -0.609 0.000 0.999 29 S CB -0.284 62.468 63.200 -0.748 0.000 0.844 29 S HN 0.644 nan 8.310 nan 0.000 0.459 30 Q N 1.626 120.992 119.800 -0.723 0.000 2.030 30 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 30 Q C 2.039 177.681 176.000 -0.597 0.000 0.986 30 Q CA 2.049 57.443 55.803 -0.681 0.000 0.843 30 Q CB -0.424 28.056 28.738 -0.429 0.000 0.904 30 Q HN 0.640 nan 8.270 nan 0.000 0.420 31 E N -0.361 119.646 120.200 -0.323 0.000 2.070 31 E HA -0.294 4.058 4.350 0.003 0.000 0.197 31 E C 2.130 178.666 176.600 -0.107 0.000 1.004 31 E CA 1.288 57.611 56.400 -0.128 0.000 0.805 31 E CB -0.176 29.484 29.700 -0.068 0.000 0.744 31 E HN 0.286 nan 8.360 nan 0.000 0.451 32 R N -0.794 119.609 120.500 -0.161 0.000 2.103 32 R HA -0.227 4.115 4.340 0.003 0.000 0.242 32 R C 2.388 178.663 176.300 -0.043 0.000 1.142 32 R CA 1.891 57.926 56.100 -0.110 0.000 0.960 32 R CB -0.432 29.773 30.300 -0.157 0.000 0.858 32 R HN 0.315 nan 8.270 nan 0.000 0.439 33 Y N -0.075 120.063 120.300 -0.271 0.000 2.163 33 Y HA -0.256 4.296 4.550 0.003 0.000 0.288 33 Y C 1.741 177.676 175.900 0.059 0.000 1.136 33 Y CA 1.574 59.605 58.100 -0.115 0.000 1.147 33 Y CB -0.456 37.909 38.460 -0.158 0.000 0.987 33 Y HN 0.073 nan 8.280 nan 0.000 0.509 34 Y N -0.167 120.148 120.300 0.025 0.000 2.165 34 Y HA -0.204 4.348 4.550 0.003 0.000 0.286 34 Y C 2.711 178.504 175.900 -0.178 0.000 1.155 34 Y CA 0.882 58.930 58.100 -0.086 0.000 1.164 34 Y CB -1.510 36.937 38.460 -0.021 0.000 0.978 34 Y HN 0.239 nan 8.280 nan 0.000 0.513 35 A N -0.998 121.841 122.820 0.032 0.000 1.930 35 A HA -0.229 4.093 4.320 0.003 0.000 0.217 35 A C 2.141 179.654 177.584 -0.117 0.000 1.175 35 A CA 1.419 53.406 52.037 -0.082 0.000 0.627 35 A CB -1.305 17.666 19.000 -0.049 0.000 0.815 35 A HN 0.524 nan 8.150 nan 0.000 0.443 36 Y N 0.682 120.882 120.300 -0.167 0.000 2.114 36 Y HA -0.195 4.357 4.550 0.003 0.000 0.284 36 Y C 1.987 177.754 175.900 -0.221 0.000 1.143 36 Y CA 1.933 59.929 58.100 -0.174 0.000 1.135 36 Y CB -0.366 38.008 38.460 -0.143 0.000 0.980 36 Y HN 0.217 nan 8.280 nan 0.000 0.499 37 L N -0.289 120.759 121.223 -0.293 0.000 2.042 37 L HA -0.281 4.061 4.340 0.003 0.000 0.210 37 L C 2.732 179.381 176.870 -0.368 0.000 1.076 37 L CA 1.344 55.979 54.840 -0.342 0.000 0.749 37 L CB -1.058 40.835 42.059 -0.276 0.000 0.893 37 L HN 0.371 nan 8.230 nan 0.000 0.432 38 A N -0.029 122.514 122.820 -0.461 0.000 1.969 38 A HA -0.141 4.181 4.320 0.003 0.000 0.218 38 A C 2.251 179.481 177.584 -0.589 0.000 1.169 38 A CA 1.100 52.642 52.037 -0.825 0.000 0.635 38 A CB -0.365 17.858 19.000 -1.295 0.000 0.810 38 A HN 0.367 nan 8.150 nan 0.000 0.445 39 R N -0.129 120.105 120.500 -0.444 0.000 2.313 39 R HA 0.128 4.470 4.340 0.003 0.000 0.199 39 R C 0.502 176.609 176.300 -0.322 0.000 0.958 39 R CA 0.575 56.477 56.100 -0.329 0.000 1.047 39 R CB 0.048 30.179 30.300 -0.282 0.000 0.955 39 R HN 0.315 nan 8.270 nan 0.000 0.481 40 S N 0.062 115.535 115.700 -0.378 0.000 2.552 40 S HA 0.215 4.687 4.470 0.003 0.000 0.246 40 S C 0.947 175.449 174.600 -0.163 0.000 1.019 40 S CA 0.363 58.368 58.200 -0.326 0.000 1.045 40 S CB 1.073 63.990 63.200 -0.472 0.000 0.784 40 S HN 0.637 nan 8.310 nan 0.000 0.453 41 G N 1.146 109.881 108.800 -0.108 0.000 2.195 41 G HA2 -0.219 3.743 3.960 0.003 0.000 0.246 41 G HA3 -0.219 3.743 3.960 0.003 0.000 0.246 41 G C 0.087 174.965 174.900 -0.037 0.000 0.984 41 G CA -0.344 44.729 45.100 -0.045 0.000 0.633 41 G HN 0.474 nan 8.290 nan 0.000 0.525 42 L N 0.758 121.956 121.223 -0.042 0.000 2.467 42 L HA 0.329 4.671 4.340 0.003 0.000 0.270 42 L C 1.999 178.779 176.870 -0.150 0.000 1.205 42 L CA 0.590 55.385 54.840 -0.075 0.000 0.828 42 L CB 0.602 42.648 42.059 -0.022 0.000 1.101 42 L HN 0.147 nan 8.230 nan 0.000 0.479 43 T N 0.162 114.424 114.554 -0.487 0.000 2.976 43 T HA 0.175 4.527 4.350 0.003 0.000 0.257 43 T C 0.522 174.341 174.700 -1.468 0.000 1.051 43 T CA 0.741 62.367 62.100 -0.789 0.000 1.141 43 T CB 0.324 68.766 68.868 -0.711 0.000 0.881 43 T HN 0.836 nan 8.240 nan 0.000 0.461 44 G N -0.168 107.581 108.800 -1.752 0.000 2.608 44 G HA2 0.608 4.570 3.960 0.003 0.000 0.291 44 G HA3 0.608 4.570 3.960 0.003 0.000 0.291 44 G C -2.116 172.432 174.900 -0.587 0.000 1.425 44 G CA -0.905 43.161 45.100 -1.724 0.000 0.787 44 G HN 0.203 nan 8.290 nan 0.000 0.484 45 L N 0.241 121.415 121.223 -0.082 0.000 2.334 45 L HA 0.617 4.959 4.340 0.003 0.000 0.276 45 L C -0.363 176.643 176.870 0.227 0.000 1.014 45 L CA -1.193 53.715 54.840 0.114 0.000 0.815 45 L CB 2.142 44.221 42.059 0.034 0.000 1.268 45 L HN 0.220 nan 8.230 nan 0.000 0.428 46 V N 4.519 124.532 119.914 0.164 0.000 2.333 46 V HA 0.346 4.468 4.120 0.003 0.000 0.274 46 V C 0.158 176.272 176.094 0.033 0.000 1.028 46 V CA -0.418 61.924 62.300 0.070 0.000 0.851 46 V CB 1.399 33.205 31.823 -0.027 0.000 1.000 46 V HN 0.388 nan 8.190 nan 0.000 0.456 47 I N 5.932 126.504 120.570 0.003 0.000 2.392 47 I HA 0.416 4.588 4.170 0.003 0.000 0.295 47 I C 0.662 176.793 176.117 0.023 0.000 0.985 47 I CA -0.587 60.711 61.300 -0.003 0.000 1.221 47 I CB 1.323 39.275 38.000 -0.079 0.000 1.366 47 I HN 0.622 nan 8.210 nan 0.000 0.467 48 L N 4.054 125.310 121.223 0.056 0.000 3.898 48 L HA -0.201 4.141 4.340 0.003 0.000 0.407 48 L C 0.970 177.891 176.870 0.085 0.000 1.207 48 L CA 0.379 55.246 54.840 0.045 0.000 0.931 48 L CB -2.086 39.960 42.059 -0.022 0.000 2.014 48 L HN 0.863 nan 8.230 nan 0.000 0.858 49 G N -0.396 108.467 108.800 0.104 0.000 2.631 49 G HA2 0.293 4.255 3.960 0.003 0.000 0.271 49 G HA3 0.293 4.255 3.960 0.003 0.000 0.271 49 G C 0.979 176.020 174.900 0.236 0.000 1.302 49 G CA 0.463 45.662 45.100 0.166 0.000 1.002 49 G HN 0.172 nan 8.290 nan 0.000 0.519 50 T N 0.421 115.158 114.554 0.306 0.000 2.777 50 T HA -0.129 4.222 4.350 0.003 0.000 0.266 50 T C 2.235 177.065 174.700 0.217 0.000 1.040 50 T CA 1.194 63.481 62.100 0.311 0.000 1.141 50 T CB -0.208 68.877 68.868 0.362 0.000 0.868 50 T HN 0.434 nan 8.240 nan 0.000 0.444 51 N N 1.377 120.177 118.700 0.167 0.000 2.443 51 N HA -0.011 4.731 4.740 0.003 0.000 0.184 51 N C 1.772 177.358 175.510 0.127 0.000 1.037 51 N CA 0.833 53.962 53.050 0.133 0.000 0.896 51 N CB -0.139 38.418 38.487 0.117 0.000 0.959 51 N HN 0.397 nan 8.380 nan 0.000 0.442 52 A N 0.722 123.627 122.820 0.142 0.000 2.208 52 A HA -0.002 4.319 4.320 0.003 0.000 0.209 52 A C 0.479 178.156 177.584 0.154 0.000 1.161 52 A CA 0.136 52.251 52.037 0.130 0.000 0.782 52 A CB -0.133 18.945 19.000 0.130 0.000 0.816 52 A HN 0.323 nan 8.150 nan 0.000 0.477 53 E N -2.124 118.183 120.200 0.179 0.000 2.389 53 E HA -0.280 4.072 4.350 0.003 0.000 0.243 53 E C 0.967 177.692 176.600 0.208 0.000 1.154 53 E CA 0.154 56.679 56.400 0.210 0.000 0.723 53 E CB -1.789 28.063 29.700 0.254 0.000 1.261 53 E HN 0.743 nan 8.360 nan 0.000 0.390 54 A N -0.297 122.618 122.820 0.157 0.000 1.972 54 A HA -0.107 4.215 4.320 0.003 0.000 0.219 54 A C 1.532 179.084 177.584 -0.054 0.000 1.169 54 A CA 1.256 53.306 52.037 0.022 0.000 0.635 54 A CB -0.293 18.665 19.000 -0.070 0.000 0.810 54 A HN 0.350 nan 8.150 nan 0.000 0.446 55 F N -0.176 119.832 119.950 0.097 0.000 2.699 55 F HA 0.079 4.607 4.527 0.003 0.000 0.298 55 F C 1.535 177.399 175.800 0.107 0.000 1.154 55 F CA 0.725 58.780 58.000 0.093 0.000 1.457 55 F CB -0.017 39.028 39.000 0.075 0.000 1.106 55 F HN 0.109 nan 8.300 nan 0.000 0.585 56 L N -0.528 120.837 121.223 0.237 0.000 2.607 56 L HA 0.154 4.496 4.340 0.003 0.000 0.228 56 L C 0.289 177.253 176.870 0.155 0.000 1.123 56 L CA 0.063 55.020 54.840 0.194 0.000 0.890 56 L CB -0.310 41.856 42.059 0.178 0.000 1.103 56 L HN -0.036 nan 8.230 nan 0.000 0.468 57 L N -0.489 120.816 121.223 0.137 0.000 2.387 57 L HA 0.405 4.747 4.340 0.003 0.000 0.266 57 L C 0.798 177.719 176.870 0.085 0.000 1.059 57 L CA -0.599 54.316 54.840 0.125 0.000 0.801 57 L CB 1.504 43.626 42.059 0.105 0.000 1.223 57 L HN 0.046 nan 8.230 nan 0.000 0.456 58 T N -2.820 111.786 114.554 0.086 0.000 2.847 58 T HA 0.209 4.561 4.350 0.003 0.000 0.279 58 T C 1.026 175.760 174.700 0.056 0.000 0.984 58 T CA -0.574 61.571 62.100 0.076 0.000 0.988 58 T CB 1.408 70.320 68.868 0.074 0.000 1.040 58 T HN 0.664 nan 8.240 nan 0.000 0.528 59 R N 0.430 120.977 120.500 0.077 0.000 2.096 59 R HA -0.180 4.162 4.340 0.003 0.000 0.240 59 R C 1.955 178.286 176.300 0.051 0.000 1.139 59 R CA 2.202 58.352 56.100 0.082 0.000 0.952 59 R CB -0.524 29.850 30.300 0.125 0.000 0.854 59 R HN 0.803 nan 8.270 nan 0.000 0.436 60 E N 0.574 120.807 120.200 0.055 0.000 2.077 60 E HA -0.175 4.177 4.350 0.003 0.000 0.193 60 E C 1.916 178.543 176.600 0.045 0.000 0.989 60 E CA 1.721 58.149 56.400 0.047 0.000 0.800 60 E CB -0.104 29.624 29.700 0.047 0.000 0.746 60 E HN 0.516 nan 8.360 nan 0.000 0.452 61 E N 0.343 120.575 120.200 0.054 0.000 2.110 61 E HA -0.164 4.188 4.350 0.003 0.000 0.193 61 E C 2.133 178.758 176.600 0.041 0.000 0.988 61 E CA 0.829 57.266 56.400 0.063 0.000 0.804 61 E CB -0.091 29.669 29.700 0.100 0.000 0.745 61 E HN 0.143 nan 8.360 nan 0.000 0.458 62 R N 0.392 120.895 120.500 0.006 0.000 2.091 62 R HA -0.154 4.188 4.340 0.003 0.000 0.238 62 R C 2.332 178.624 176.300 -0.014 0.000 1.136 62 R CA 1.398 57.474 56.100 -0.039 0.000 0.959 62 R CB -0.300 29.906 30.300 -0.156 0.000 0.856 62 R HN 0.124 nan 8.270 nan 0.000 0.437 63 A N 0.724 123.546 122.820 0.003 0.000 1.929 63 A HA -0.178 4.144 4.320 0.003 0.000 0.216 63 A C 2.012 179.612 177.584 0.028 0.000 1.176 63 A CA 1.052 53.098 52.037 0.016 0.000 0.628 63 A CB -0.303 18.712 19.000 0.025 0.000 0.816 63 A HN 0.321 nan 8.150 nan 0.000 0.444 64 Q N -0.311 119.511 119.800 0.037 0.000 2.096 64 Q HA -0.124 4.218 4.340 0.003 0.000 0.204 64 Q C 2.049 178.090 176.000 0.069 0.000 0.982 64 Q CA 1.516 57.346 55.803 0.046 0.000 0.850 64 Q CB -0.356 28.410 28.738 0.046 0.000 0.901 64 Q HN 0.681 nan 8.270 nan 0.000 0.422 65 L N 0.135 121.407 121.223 0.082 0.000 2.056 65 L HA -0.193 4.149 4.340 0.003 0.000 0.207 65 L C 2.317 179.264 176.870 0.127 0.000 1.078 65 L CA 0.955 55.886 54.840 0.151 0.000 0.749 65 L CB -0.457 41.696 42.059 0.156 0.000 0.901 65 L HN 0.258 nan 8.230 nan 0.000 0.433 66 I N 0.158 120.757 120.570 0.049 0.000 2.163 66 I HA -0.305 3.867 4.170 0.003 0.000 0.243 66 I C 2.838 178.962 176.117 0.012 0.000 1.085 66 I CA 1.342 62.644 61.300 0.003 0.000 1.347 66 I CB -0.564 37.433 38.000 -0.005 0.000 1.044 66 I HN 0.201 nan 8.210 nan 0.000 0.408 67 A N 0.304 123.143 122.820 0.031 0.000 1.933 67 A HA -0.190 4.132 4.320 0.003 0.000 0.218 67 A C 2.373 179.988 177.584 0.051 0.000 1.175 67 A CA 2.396 54.452 52.037 0.031 0.000 0.628 67 A CB -1.046 17.971 19.000 0.028 0.000 0.814 67 A HN 0.417 nan 8.150 nan 0.000 0.444 68 T N 0.109 114.720 114.554 0.095 0.000 2.821 68 T HA 0.067 4.419 4.350 0.003 0.000 0.267 68 T C 2.213 177.041 174.700 0.213 0.000 1.046 68 T CA 1.288 63.475 62.100 0.144 0.000 1.139 68 T CB -0.355 68.615 68.868 0.171 0.000 0.871 68 T HN 0.585 nan 8.240 nan 0.000 0.454 69 A N 2.006 124.918 122.820 0.153 0.000 1.877 69 A HA -0.105 4.217 4.320 0.003 0.000 0.216 69 A C 2.274 179.836 177.584 -0.037 0.000 1.186 69 A CA 1.820 53.795 52.037 -0.102 0.000 0.620 69 A CB -0.525 18.189 19.000 -0.477 0.000 0.822 69 A HN 0.289 nan 8.150 nan 0.000 0.443 70 R N 0.365 120.855 120.500 -0.017 0.000 2.091 70 R HA -0.117 4.225 4.340 0.003 0.000 0.238 70 R C 2.095 178.399 176.300 0.007 0.000 1.136 70 R CA 2.247 58.344 56.100 -0.005 0.000 0.959 70 R CB -0.600 29.697 30.300 -0.005 0.000 0.856 70 R HN 0.569 nan 8.270 nan 0.000 0.437 71 K N -0.686 119.727 120.400 0.022 0.000 2.032 71 K HA -0.109 4.213 4.320 0.003 0.000 0.209 71 K C 1.816 178.424 176.600 0.014 0.000 1.048 71 K CA 1.637 57.935 56.287 0.019 0.000 0.927 71 K CB -0.264 32.251 32.500 0.026 0.000 0.712 71 K HN 0.267 nan 8.250 nan 0.000 0.441 72 A N 0.411 123.253 122.820 0.037 0.000 1.969 72 A HA -0.081 4.241 4.320 0.003 0.000 0.218 72 A C 1.970 179.528 177.584 -0.044 0.000 1.169 72 A CA 1.630 53.681 52.037 0.023 0.000 0.635 72 A CB -0.250 18.819 19.000 0.114 0.000 0.810 72 A HN 0.311 nan 8.150 nan 0.000 0.445 73 V N -4.254 115.623 119.914 -0.061 0.000 3.643 73 V HA 0.552 4.674 4.120 0.003 0.000 0.280 73 V C 1.048 177.106 176.094 -0.060 0.000 1.351 73 V CA 0.369 62.584 62.300 -0.142 0.000 1.073 73 V CB -1.133 30.577 31.823 -0.189 0.000 0.863 73 V HN 1.651 nan 8.190 nan 0.000 0.436 74 G N 1.681 110.467 108.800 -0.022 0.000 2.828 74 G HA2 -0.156 3.806 3.960 0.003 0.000 0.463 74 G HA3 -0.156 3.806 3.960 0.003 0.000 0.463 74 G C -1.315 173.598 174.900 0.021 0.000 1.394 74 G CA -0.042 45.056 45.100 -0.003 0.000 0.862 74 G HN 0.366 nan 8.290 nan 0.000 0.540 75 P HA 0.133 nan 4.420 nan 0.000 0.236 75 P C 0.407 177.716 177.300 0.015 0.000 1.177 75 P CA 1.354 64.459 63.100 0.009 0.000 0.773 75 P CB 0.241 31.941 31.700 0.000 0.000 0.878 76 D N -1.569 118.855 120.400 0.039 0.000 2.398 76 D HA 0.115 4.757 4.640 0.003 0.000 0.210 76 D C -0.190 176.147 176.300 0.061 0.000 1.094 76 D CA -0.115 53.907 54.000 0.036 0.000 0.839 76 D CB 0.006 40.826 40.800 0.032 0.000 0.963 76 D HN 0.148 nan 8.370 nan 0.000 0.506 77 F N 1.977 121.881 119.950 -0.076 0.000 2.420 77 F HA 0.396 4.924 4.527 0.003 0.000 0.342 77 F C -2.354 173.384 175.800 -0.103 0.000 1.113 77 F CA -2.553 55.382 58.000 -0.107 0.000 1.059 77 F CB 1.602 40.528 39.000 -0.124 0.000 1.128 77 F HN -0.316 nan 8.300 nan 0.000 0.475 78 P HA 0.284 nan 4.420 nan 0.000 0.276 78 P C -0.904 176.367 177.300 -0.049 0.000 1.230 78 P CA 0.222 63.200 63.100 -0.203 0.000 0.776 78 P CB 0.710 32.302 31.700 -0.180 0.000 0.888 79 I N 3.203 123.822 120.570 0.082 0.000 2.447 79 I HA 0.403 4.575 4.170 0.003 0.000 0.287 79 I C -0.110 176.127 176.117 0.201 0.000 1.023 79 I CA -0.608 60.767 61.300 0.126 0.000 1.083 79 I CB 1.695 39.705 38.000 0.017 0.000 1.245 79 I HN 0.209 nan 8.210 nan 0.000 0.434 80 M N 6.101 125.865 119.600 0.274 0.000 2.101 80 M HA 0.644 5.126 4.480 0.003 0.000 0.340 80 M C -0.761 175.568 176.300 0.049 0.000 1.057 80 M CA -0.469 54.934 55.300 0.172 0.000 0.984 80 M CB 1.356 33.943 32.600 -0.022 0.000 1.560 80 M HN 0.690 nan 8.290 nan 0.000 0.435 81 A N 4.091 126.933 122.820 0.037 0.000 2.260 81 A HA 0.685 5.007 4.320 0.003 0.000 0.314 81 A C 0.324 177.921 177.584 0.021 0.000 1.257 81 A CA -0.567 51.479 52.037 0.014 0.000 0.871 81 A CB 0.481 19.487 19.000 0.010 0.000 1.166 81 A HN 0.973 nan 8.150 nan 0.000 0.522 82 G N 0.556 109.368 108.800 0.021 0.000 2.340 82 G HA2 0.435 4.397 3.960 0.003 0.000 0.245 82 G HA3 0.435 4.397 3.960 0.003 0.000 0.245 82 G C 0.535 175.459 174.900 0.040 0.000 1.294 82 G CA 0.501 45.647 45.100 0.077 0.000 0.896 82 G HN 1.755 nan 8.290 nan 0.000 0.522 83 V N 0.147 120.129 119.914 0.113 0.000 3.392 83 V HA 0.445 4.567 4.120 0.003 0.000 0.294 83 V C 1.138 177.373 176.094 0.234 0.000 1.561 83 V CA 0.320 62.701 62.300 0.135 0.000 1.056 83 V CB -0.446 31.480 31.823 0.172 0.000 0.882 83 V HN 0.945 nan 8.190 nan 0.000 0.440 84 G N 0.965 109.896 108.800 0.217 0.000 2.238 84 G HA2 0.476 4.438 3.960 0.003 0.000 0.234 84 G HA3 0.476 4.438 3.960 0.003 0.000 0.234 84 G C 0.031 175.056 174.900 0.209 0.000 1.181 84 G CA 1.034 46.282 45.100 0.246 0.000 0.871 84 G HN 1.604 nan 8.290 nan 0.000 0.490 85 A N 1.846 124.755 122.820 0.148 0.000 2.588 85 A HA 0.702 5.024 4.320 0.003 0.000 0.309 85 A C 0.553 178.029 177.584 -0.181 0.000 1.173 85 A CA -0.357 51.695 52.037 0.025 0.000 0.631 85 A CB 0.319 19.324 19.000 0.008 0.000 1.364 85 A HN 0.653 nan 8.150 nan 0.000 0.526 86 H N -0.089 119.015 119.070 0.057 0.000 2.516 86 H HA 0.178 4.736 4.556 0.003 0.000 0.284 86 H C 0.916 176.161 175.328 -0.138 0.000 0.999 86 H CA 1.364 57.375 56.048 -0.062 0.000 1.303 86 H CB 0.294 30.001 29.762 -0.092 0.000 1.452 86 H HN 0.670 nan 8.280 nan 0.000 0.530 87 S N -0.218 115.495 115.700 0.022 0.000 2.664 87 S HA 0.230 4.702 4.470 0.003 0.000 0.304 87 S C 1.089 175.762 174.600 0.121 0.000 1.099 87 S CA -0.529 57.680 58.200 0.015 0.000 1.003 87 S CB 2.210 65.390 63.200 -0.033 0.000 1.092 87 S HN 0.006 nan 8.310 nan 0.000 0.525 88 T N 1.372 116.024 114.554 0.164 0.000 2.746 88 T HA -0.130 4.222 4.350 0.003 0.000 0.267 88 T C 1.913 176.625 174.700 0.020 0.000 1.039 88 T CA 1.856 64.037 62.100 0.135 0.000 1.142 88 T CB -0.453 68.456 68.868 0.068 0.000 0.866 88 T HN 0.698 nan 8.240 nan 0.000 0.444 89 R N 1.432 121.931 120.500 -0.002 0.000 2.096 89 R HA -0.144 4.198 4.340 0.003 0.000 0.240 89 R C 2.365 178.624 176.300 -0.069 0.000 1.139 89 R CA 1.872 57.952 56.100 -0.033 0.000 0.952 89 R CB -0.533 29.748 30.300 -0.031 0.000 0.854 89 R HN 0.493 nan 8.270 nan 0.000 0.436 90 Q N -0.785 118.964 119.800 -0.087 0.000 2.079 90 Q HA -0.088 4.254 4.340 0.003 0.000 0.200 90 Q C 2.143 177.946 176.000 -0.328 0.000 0.974 90 Q CA 1.705 57.377 55.803 -0.217 0.000 0.840 90 Q CB -0.002 28.625 28.738 -0.185 0.000 0.898 90 Q HN 0.201 nan 8.270 nan 0.000 0.430 91 V N 1.151 120.993 119.914 -0.119 0.000 2.295 91 V HA -0.257 3.865 4.120 0.003 0.000 0.246 91 V C 2.165 178.242 176.094 -0.029 0.000 1.049 91 V CA 1.564 63.850 62.300 -0.023 0.000 1.024 91 V CB -0.514 31.379 31.823 0.117 0.000 0.648 91 V HN 0.352 nan 8.190 nan 0.000 0.447 92 L N -0.027 121.164 121.223 -0.052 0.000 2.083 92 L HA -0.204 4.137 4.340 0.003 0.000 0.209 92 L C 2.603 179.461 176.870 -0.020 0.000 1.083 92 L CA 2.037 56.854 54.840 -0.038 0.000 0.752 92 L CB -0.594 41.436 42.059 -0.048 0.000 0.899 92 L HN 0.482 nan 8.230 nan 0.000 0.433 93 E N -0.083 120.085 120.200 -0.053 0.000 2.072 93 E HA -0.244 4.108 4.350 0.003 0.000 0.191 93 E C 2.026 178.659 176.600 0.055 0.000 0.985 93 E CA 1.380 57.765 56.400 -0.024 0.000 0.801 93 E CB -0.105 29.559 29.700 -0.059 0.000 0.750 93 E HN 0.595 nan 8.360 nan 0.000 0.452 94 H N 0.035 119.110 119.070 0.007 0.000 2.353 94 H HA -0.072 4.486 4.556 0.003 0.000 0.300 94 H C 2.307 177.639 175.328 0.007 0.000 1.090 94 H CA 1.173 57.223 56.048 0.004 0.000 1.327 94 H CB 0.087 29.847 29.762 -0.003 0.000 1.383 94 H HN 0.209 nan 8.280 nan 0.000 0.508 95 I N 0.885 121.540 120.570 0.141 0.000 2.179 95 I HA -0.296 3.876 4.170 0.003 0.000 0.242 95 I C 2.079 178.227 176.117 0.052 0.000 1.088 95 I CA 0.944 62.291 61.300 0.079 0.000 1.357 95 I CB -0.204 37.824 38.000 0.047 0.000 1.051 95 I HN 0.338 nan 8.210 nan 0.000 0.409 96 N N 0.881 119.606 118.700 0.042 0.000 2.120 96 N HA -0.183 4.559 4.740 0.003 0.000 0.188 96 N C 1.427 176.956 175.510 0.032 0.000 1.024 96 N CA 1.461 54.528 53.050 0.028 0.000 0.852 96 N CB -0.484 38.014 38.487 0.019 0.000 1.003 96 N HN 0.327 nan 8.380 nan 0.000 0.424 97 D N 0.957 121.387 120.400 0.050 0.000 2.123 97 D HA -0.102 4.540 4.640 0.003 0.000 0.196 97 D C 1.832 178.150 176.300 0.030 0.000 0.992 97 D CA 1.213 55.240 54.000 0.045 0.000 0.833 97 D CB -0.385 40.454 40.800 0.066 0.000 0.954 97 D HN 0.238 nan 8.370 nan 0.000 0.455 98 A N 0.556 123.396 122.820 0.033 0.000 1.877 98 A HA -0.193 4.129 4.320 0.003 0.000 0.216 98 A C 2.344 179.930 177.584 0.004 0.000 1.186 98 A CA 2.194 54.240 52.037 0.016 0.000 0.620 98 A CB -0.861 18.152 19.000 0.022 0.000 0.822 98 A HN 0.229 nan 8.150 nan 0.000 0.443 99 S N -0.580 115.124 115.700 0.007 0.000 2.359 99 S HA -0.170 4.302 4.470 0.003 0.000 0.223 99 S C 1.920 176.516 174.600 -0.006 0.000 1.039 99 S CA 1.954 60.151 58.200 -0.005 0.000 1.042 99 S CB -0.574 62.627 63.200 0.001 0.000 0.915 99 S HN 0.331 nan 8.310 nan 0.000 0.439 100 V N 1.835 121.750 119.914 0.003 0.000 2.407 100 V HA -0.096 4.026 4.120 0.003 0.000 0.248 100 V C 2.690 178.785 176.094 0.002 0.000 1.055 100 V CA 1.760 64.062 62.300 0.003 0.000 1.049 100 V CB -1.196 30.633 31.823 0.010 0.000 0.662 100 V HN 0.623 nan 8.190 nan 0.000 0.455 101 A N -0.833 121.990 122.820 0.003 0.000 2.167 101 A HA 0.376 4.698 4.320 0.003 0.000 0.214 101 A C 1.858 179.438 177.584 -0.005 0.000 1.151 101 A CA 1.168 53.207 52.037 0.003 0.000 0.735 101 A CB -0.260 18.745 19.000 0.008 0.000 0.802 101 A HN 1.221 nan 8.150 nan 0.000 0.467 102 G N -2.388 106.403 108.800 -0.015 0.000 2.148 102 G HA2 0.221 4.182 3.960 0.003 0.000 0.157 102 G HA3 0.221 4.182 3.960 0.003 0.000 0.157 102 G C 0.317 175.191 174.900 -0.044 0.000 1.012 102 G CA 0.070 45.154 45.100 -0.026 0.000 0.677 102 G HN 1.380 nan 8.290 nan 0.000 0.506 103 A N -0.298 122.496 122.820 -0.044 0.000 2.406 103 A HA 0.667 4.989 4.320 0.003 0.000 0.243 103 A C 1.028 178.535 177.584 -0.129 0.000 1.082 103 A CA 0.932 52.931 52.037 -0.062 0.000 0.786 103 A CB 0.265 19.247 19.000 -0.030 0.000 1.029 103 A HN 0.468 nan 8.150 nan 0.000 0.495 104 N N -1.553 117.002 118.700 -0.243 0.000 2.414 104 N HA 0.216 4.958 4.740 0.003 0.000 0.177 104 N C -0.998 174.100 175.510 -0.688 0.000 1.062 104 N CA 0.575 53.307 53.050 -0.530 0.000 0.890 104 N CB 0.269 38.261 38.487 -0.825 0.000 1.070 104 N HN 0.667 nan 8.380 nan 0.000 0.454 105 Y N -0.366 119.933 120.300 -0.002 0.000 2.581 105 Y HA 0.547 5.099 4.550 0.003 0.000 0.345 105 Y C -0.465 175.417 175.900 -0.030 0.000 1.036 105 Y CA -1.854 56.230 58.100 -0.027 0.000 1.042 105 Y CB 1.179 39.593 38.460 -0.077 0.000 1.289 105 Y HN -0.305 nan 8.280 nan 0.000 0.471 106 V N 0.636 120.646 119.914 0.160 0.000 2.555 106 V HA 0.707 4.829 4.120 0.003 0.000 0.302 106 V C -1.243 174.898 176.094 0.078 0.000 1.038 106 V CA -0.958 61.401 62.300 0.099 0.000 0.887 106 V CB 1.699 33.579 31.823 0.094 0.000 0.991 106 V HN 0.628 nan 8.190 nan 0.000 0.434 107 L N 5.841 127.096 121.223 0.055 0.000 2.262 107 L HA 0.677 5.019 4.340 0.003 0.000 0.288 107 L C -0.396 176.615 176.870 0.235 0.000 1.035 107 L CA 0.026 54.891 54.840 0.042 0.000 0.820 107 L CB 1.220 43.189 42.059 -0.150 0.000 1.204 107 L HN 0.660 nan 8.230 nan 0.000 0.424 108 V N 6.559 126.673 119.914 0.333 0.000 2.334 108 V HA 0.352 4.474 4.120 0.003 0.000 0.281 108 V C 0.433 176.867 176.094 0.567 0.000 1.016 108 V CA -0.783 61.776 62.300 0.431 0.000 0.832 108 V CB 1.202 33.282 31.823 0.430 0.000 0.999 108 V HN 0.600 nan 8.190 nan 0.000 0.439 109 L N 7.051 128.539 121.223 0.442 0.000 2.483 109 L HA 0.230 4.572 4.340 0.003 0.000 0.276 109 L C -1.947 175.088 176.870 0.275 0.000 1.213 109 L CA -1.241 53.780 54.840 0.302 0.000 0.843 109 L CB 0.494 42.625 42.059 0.121 0.000 1.107 109 L HN 0.408 nan 8.230 nan 0.000 0.487 110 P HA 0.101 nan 4.420 nan 0.000 0.272 110 P C -2.517 174.592 177.300 -0.320 0.000 1.230 110 P CA -1.246 61.891 63.100 0.063 0.000 0.788 110 P CB -0.262 31.569 31.700 0.219 0.000 0.949 111 P HA 0.243 nan 4.420 nan 0.000 0.276 111 P C -1.218 175.943 177.300 -0.233 0.000 1.253 111 P CA 0.095 62.818 63.100 -0.629 0.000 0.766 111 P CB 0.366 31.518 31.700 -0.914 0.000 0.845 112 A N 4.005 126.771 122.820 -0.091 0.000 2.374 112 A HA 0.662 4.984 4.320 0.003 0.000 0.305 112 A C -1.682 176.033 177.584 0.219 0.000 1.053 112 A CA -0.520 51.528 52.037 0.019 0.000 0.726 112 A CB 1.410 20.386 19.000 -0.040 0.000 1.229 112 A HN 0.529 nan 8.150 nan 0.000 0.431 119 T N 1.470 116.040 114.554 0.027 0.000 2.898 119 T HA 0.327 4.679 4.350 0.003 0.000 0.301 119 T C -1.683 173.046 174.700 0.048 0.000 1.049 119 T CA -1.319 60.801 62.100 0.033 0.000 1.095 119 T CB 0.652 69.540 68.868 0.033 0.000 0.976 119 T HN 0.121 nan 8.240 nan 0.000 0.539 120 P HA -0.014 nan 4.420 nan 0.000 0.216 120 P C -1.486 175.863 177.300 0.082 0.000 1.150 120 P CA 1.041 64.182 63.100 0.068 0.000 0.843 120 P CB -1.116 30.616 31.700 0.052 0.000 0.787 121 P HA -0.083 nan 4.420 nan 0.000 0.218 121 P C 1.611 178.965 177.300 0.090 0.000 1.149 121 P CA 0.923 64.066 63.100 0.072 0.000 0.817 121 P CB -0.352 31.379 31.700 0.053 0.000 0.785 122 V N -0.481 119.482 119.914 0.082 0.000 2.358 122 V HA -0.205 3.917 4.120 0.003 0.000 0.246 122 V C 2.280 178.452 176.094 0.131 0.000 1.047 122 V CA 1.501 63.852 62.300 0.086 0.000 1.035 122 V CB -0.899 30.954 31.823 0.050 0.000 0.658 122 V HN 0.049 nan 8.190 nan 0.000 0.452 123 I N 0.448 121.104 120.570 0.143 0.000 2.179 123 I HA -0.232 3.940 4.170 0.003 0.000 0.242 123 I C 2.910 179.257 176.117 0.385 0.000 1.088 123 I CA 1.974 63.422 61.300 0.247 0.000 1.357 123 I CB -0.751 37.392 38.000 0.237 0.000 1.051 123 I HN 0.339 nan 8.210 nan 0.000 0.409 124 K N 0.593 121.154 120.400 0.267 0.000 2.009 124 K HA -0.234 4.088 4.320 0.003 0.000 0.210 124 K C 2.314 179.051 176.600 0.228 0.000 1.049 124 K CA 2.105 58.538 56.287 0.244 0.000 0.929 124 K CB -1.553 31.032 32.500 0.143 0.000 0.714 124 K HN 0.449 nan 8.250 nan 0.000 0.440 125 S N -0.504 115.300 115.700 0.174 0.000 2.382 125 S HA -0.135 4.337 4.470 0.003 0.000 0.228 125 S C 1.919 176.601 174.600 0.137 0.000 1.027 125 S CA 1.624 59.902 58.200 0.129 0.000 0.991 125 S CB -0.526 62.733 63.200 0.099 0.000 0.823 125 S HN 0.601 nan 8.310 nan 0.000 0.469 126 F N 1.180 121.136 119.950 0.009 0.000 2.075 126 F HA 0.031 4.560 4.527 0.003 0.000 0.297 126 F C 1.683 177.416 175.800 -0.112 0.000 1.113 126 F CA 1.620 59.563 58.000 -0.095 0.000 1.218 126 F CB -0.636 38.249 39.000 -0.191 0.000 0.984 126 F HN 0.248 nan 8.300 nan 0.000 0.472 127 F N 1.112 121.128 119.950 0.110 0.000 2.186 127 F HA -0.153 4.376 4.527 0.003 0.000 0.299 127 F C 2.284 178.043 175.800 -0.070 0.000 1.090 127 F CA 1.626 59.613 58.000 -0.020 0.000 1.307 127 F CB -0.901 38.185 39.000 0.143 0.000 1.019 127 F HN -0.009 nan 8.300 nan 0.000 0.489 128 D N -0.024 120.462 120.400 0.142 0.000 2.104 128 D HA -0.198 4.444 4.640 0.003 0.000 0.194 128 D C 1.972 178.269 176.300 -0.005 0.000 0.994 128 D CA 1.542 55.584 54.000 0.070 0.000 0.830 128 D CB -0.442 40.397 40.800 0.064 0.000 0.959 128 D HN 0.190 nan 8.370 nan 0.000 0.452 129 D N -0.282 120.076 120.400 -0.069 0.000 2.123 129 D HA -0.080 4.562 4.640 0.003 0.000 0.200 129 D C 2.130 178.331 176.300 -0.164 0.000 0.976 129 D CA 0.353 54.289 54.000 -0.106 0.000 0.831 129 D CB 0.018 40.746 40.800 -0.121 0.000 0.974 129 D HN -0.026 nan 8.370 nan 0.000 0.469 130 V N 0.098 119.827 119.914 -0.308 0.000 2.295 130 V HA -0.202 3.919 4.120 0.003 0.000 0.246 130 V C 2.612 178.645 176.094 -0.101 0.000 1.049 130 V CA 1.855 63.975 62.300 -0.298 0.000 1.024 130 V CB -0.740 30.743 31.823 -0.566 0.000 0.648 130 V HN 0.210 nan 8.190 nan 0.000 0.447 131 S N -1.132 114.554 115.700 -0.023 0.000 2.370 131 S HA -0.249 4.222 4.470 0.003 0.000 0.226 131 S C 1.976 176.586 174.600 0.015 0.000 1.033 131 S CA 2.235 60.457 58.200 0.037 0.000 1.011 131 S CB -0.469 62.776 63.200 0.076 0.000 0.852 131 S HN 0.705 nan 8.310 nan 0.000 0.457 132 C N 0.907 120.206 119.300 -0.003 0.000 2.467 132 C HA 0.140 4.602 4.460 0.003 0.000 0.279 132 C C 2.655 177.639 174.990 -0.010 0.000 1.347 132 C CA 0.183 59.200 59.018 -0.001 0.000 1.748 132 C CB -1.164 26.574 27.740 -0.003 0.000 1.977 132 C HN 0.655 nan 8.230 nan 0.000 0.501 133 Q N 0.137 119.920 119.800 -0.027 0.000 2.376 133 Q HA 0.044 4.386 4.340 0.003 0.000 0.206 133 Q C 1.096 177.084 176.000 -0.020 0.000 0.921 133 Q CA 0.155 55.941 55.803 -0.028 0.000 0.911 133 Q CB 0.017 28.728 28.738 -0.045 0.000 1.032 133 Q HN 0.497 nan 8.270 nan 0.000 0.510 134 S N 2.429 118.119 115.700 -0.017 0.000 2.516 134 S HA 0.067 4.539 4.470 0.003 0.000 0.282 134 S C -1.646 172.960 174.600 0.010 0.000 1.286 134 S CA -1.279 56.920 58.200 -0.001 0.000 1.066 134 S CB 0.706 63.913 63.200 0.012 0.000 0.884 134 S HN 0.080 nan 8.310 nan 0.000 0.491 135 P HA 0.199 nan 4.420 nan 0.000 0.249 135 P C -0.389 176.918 177.300 0.011 0.000 1.229 135 P CA 0.316 63.421 63.100 0.008 0.000 0.788 135 P CB 0.067 31.769 31.700 0.003 0.000 1.072 136 L N 0.051 121.288 121.223 0.022 0.000 2.370 136 L HA 0.509 4.851 4.340 0.003 0.000 0.266 136 L C -2.594 174.319 176.870 0.072 0.000 1.002 136 L CA -3.009 51.850 54.840 0.031 0.000 0.818 136 L CB 2.461 44.532 42.059 0.020 0.000 1.325 136 L HN -0.377 nan 8.230 nan 0.000 0.418 137 P HA 0.043 nan 4.420 nan 0.000 0.267 137 P C -0.987 176.403 177.300 0.150 0.000 1.200 137 P CA -0.093 63.099 63.100 0.154 0.000 0.772 137 P CB 0.678 32.531 31.700 0.255 0.000 0.855 138 V N 4.010 123.988 119.914 0.107 0.000 2.459 138 V HA 0.259 4.381 4.120 0.003 0.000 0.295 138 V C 0.055 176.179 176.094 0.050 0.000 1.029 138 V CA -0.584 61.779 62.300 0.105 0.000 0.874 138 V CB 2.069 33.977 31.823 0.142 0.000 0.985 138 V HN 0.196 nan 8.190 nan 0.000 0.438 139 V N 6.275 126.198 119.914 0.015 0.000 2.370 139 V HA 0.437 4.559 4.120 0.003 0.000 0.283 139 V C 0.144 176.263 176.094 0.041 0.000 1.023 139 V CA -0.535 61.722 62.300 -0.071 0.000 0.857 139 V CB 1.643 33.340 31.823 -0.211 0.000 0.985 139 V HN 0.676 nan 8.190 nan 0.000 0.443 140 I N 5.133 125.719 120.570 0.027 0.000 2.598 140 I HA 0.089 4.261 4.170 0.003 0.000 0.284 140 I C -0.196 176.027 176.117 0.178 0.000 1.140 140 I CA 0.338 61.691 61.300 0.087 0.000 1.420 140 I CB 0.074 38.014 38.000 -0.100 0.000 1.387 140 I HN 0.614 nan 8.210 nan 0.000 0.553 141 Y N 6.857 127.252 120.300 0.159 0.000 2.504 141 Y HA 0.230 4.782 4.550 0.003 0.000 0.339 141 Y C 0.244 176.255 175.900 0.185 0.000 0.974 141 Y CA -1.033 57.152 58.100 0.143 0.000 1.232 141 Y CB 0.611 39.179 38.460 0.181 0.000 1.108 141 Y HN 0.577 nan 8.280 nan 0.000 0.509 142 N N 5.718 124.669 118.700 0.420 0.000 2.439 142 N HA 0.091 4.833 4.740 0.003 0.000 0.243 142 N C -1.756 173.954 175.510 0.334 0.000 1.088 142 N CA -0.032 53.188 53.050 0.284 0.000 0.940 142 N CB 0.116 38.718 38.487 0.191 0.000 1.180 142 N HN 0.444 nan 8.380 nan 0.000 0.505 143 F N 6.051 126.002 119.950 0.002 0.000 2.691 143 F HA 0.492 5.021 4.527 0.003 0.000 0.371 143 F C -2.120 173.638 175.800 -0.070 0.000 1.159 143 F CA -2.422 55.533 58.000 -0.074 0.000 1.174 143 F CB 0.037 38.854 39.000 -0.304 0.000 1.419 143 F HN 0.386 nan 8.300 nan 0.000 0.514 151 D N 7.311 127.728 120.400 0.028 0.000 2.317 151 D HA 0.454 5.096 4.640 0.003 0.000 0.234 151 D C -0.682 175.650 176.300 0.054 0.000 1.112 151 D CA -0.045 53.985 54.000 0.050 0.000 0.840 151 D CB 1.167 41.992 40.800 0.042 0.000 1.078 151 D HN 0.368 nan 8.370 nan 0.000 0.486 152 L N 4.137 125.402 121.223 0.071 0.000 2.315 152 L HA 0.233 4.575 4.340 0.003 0.000 0.283 152 L C 0.711 177.609 176.870 0.048 0.000 1.089 152 L CA -0.868 54.008 54.840 0.060 0.000 0.833 152 L CB 0.485 42.582 42.059 0.063 0.000 1.170 152 L HN 0.496 nan 8.230 nan 0.000 0.442 153 D N 1.416 121.837 120.400 0.034 0.000 2.433 153 D HA 0.072 4.714 4.640 0.003 0.000 0.255 153 D C 0.978 177.288 176.300 0.017 0.000 1.226 153 D CA -0.637 53.379 54.000 0.026 0.000 1.015 153 D CB 0.755 41.566 40.800 0.019 0.000 1.091 153 D HN 0.266 nan 8.370 nan 0.000 0.527 154 S N -0.493 115.215 115.700 0.012 0.000 2.365 154 S HA -0.180 4.292 4.470 0.003 0.000 0.225 154 S C 1.196 175.785 174.600 -0.018 0.000 1.039 154 S CA 1.667 59.866 58.200 -0.001 0.000 1.033 154 S CB -0.406 62.793 63.200 -0.002 0.000 0.887 154 S HN 0.522 nan 8.310 nan 0.000 0.447 155 D N 0.522 120.915 120.400 -0.012 0.000 2.144 155 D HA -0.037 4.605 4.640 0.003 0.000 0.200 155 D C 1.816 178.106 176.300 -0.017 0.000 0.978 155 D CA 0.780 54.770 54.000 -0.017 0.000 0.833 155 D CB -0.325 40.470 40.800 -0.008 0.000 0.961 155 D HN 0.275 nan 8.370 nan 0.000 0.470 156 M N 0.240 119.837 119.600 -0.004 0.000 2.132 156 M HA -0.015 4.467 4.480 0.003 0.000 0.263 156 M C 1.813 178.098 176.300 -0.026 0.000 1.065 156 M CA 1.152 56.453 55.300 0.002 0.000 1.122 156 M CB -0.157 32.458 32.600 0.025 0.000 1.365 156 M HN -0.073 nan 8.290 nan 0.000 0.411 157 I N -1.009 119.540 120.570 -0.034 0.000 2.179 157 I HA -0.306 3.866 4.170 0.003 0.000 0.242 157 I C 1.988 178.042 176.117 -0.106 0.000 1.088 157 I CA 1.642 62.907 61.300 -0.058 0.000 1.357 157 I CB -0.948 37.049 38.000 -0.004 0.000 1.051 157 I HN 0.290 nan 8.210 nan 0.000 0.409 158 T N 0.019 114.505 114.554 -0.113 0.000 2.746 158 T HA -0.167 4.184 4.350 0.003 0.000 0.267 158 T C 1.897 176.533 174.700 -0.107 0.000 1.039 158 T CA 2.042 64.053 62.100 -0.149 0.000 1.142 158 T CB -0.328 68.470 68.868 -0.116 0.000 0.866 158 T HN 0.375 nan 8.240 nan 0.000 0.444 159 T N 1.832 116.349 114.554 -0.062 0.000 2.821 159 T HA 0.078 4.430 4.350 0.003 0.000 0.267 159 T C 1.962 176.650 174.700 -0.021 0.000 1.046 159 T CA 0.754 62.835 62.100 -0.031 0.000 1.139 159 T CB -0.325 68.541 68.868 -0.004 0.000 0.871 159 T HN 0.318 nan 8.240 nan 0.000 0.454 160 I N 1.093 121.642 120.570 -0.035 0.000 2.252 160 I HA -0.137 4.035 4.170 0.003 0.000 0.245 160 I C 2.716 178.814 176.117 -0.031 0.000 1.102 160 I CA 1.247 62.530 61.300 -0.028 0.000 1.385 160 I CB -0.241 37.668 38.000 -0.153 0.000 1.064 160 I HN 0.195 nan 8.210 nan 0.000 0.414 161 A N -0.091 122.681 122.820 -0.081 0.000 2.044 161 A HA -0.045 4.276 4.320 0.003 0.000 0.213 161 A C 2.329 179.856 177.584 -0.095 0.000 1.169 161 A CA 0.354 52.342 52.037 -0.081 0.000 0.724 161 A CB -0.374 18.513 19.000 -0.188 0.000 0.840 161 A HN 0.231 nan 8.150 nan 0.000 0.463 162 R N 0.414 120.847 120.500 -0.112 0.000 2.113 162 R HA -0.177 4.165 4.340 0.003 0.000 0.244 162 R C 0.863 177.130 176.300 -0.055 0.000 1.142 162 R CA 2.113 58.154 56.100 -0.099 0.000 0.953 162 R CB -0.140 30.113 30.300 -0.079 0.000 0.860 162 R HN 0.427 nan 8.270 nan 0.000 0.438 163 K N -0.665 119.718 120.400 -0.028 0.000 2.438 163 K HA 0.170 4.492 4.320 0.003 0.000 0.205 163 K C -0.486 176.117 176.600 0.006 0.000 1.033 163 K CA -0.230 56.052 56.287 -0.009 0.000 1.089 163 K CB 0.835 33.333 32.500 -0.004 0.000 0.857 163 K HN 0.074 nan 8.250 nan 0.000 0.522 164 N N 2.582 121.289 118.700 0.012 0.000 2.707 164 N HA 0.107 4.849 4.740 0.003 0.000 0.235 164 N C -2.016 173.520 175.510 0.043 0.000 1.028 164 N CA -1.397 51.673 53.050 0.033 0.000 0.906 164 N CB 1.454 39.972 38.487 0.051 0.000 1.131 164 N HN -0.009 nan 8.380 nan 0.000 0.509 165 P HA -0.086 nan 4.420 nan 0.000 0.222 165 P C 0.800 178.139 177.300 0.065 0.000 1.147 165 P CA 0.940 64.069 63.100 0.047 0.000 0.790 165 P CB 0.541 32.261 31.700 0.035 0.000 0.780 166 N N -0.200 118.538 118.700 0.063 0.000 2.521 166 N HA -0.007 4.735 4.740 0.003 0.000 0.188 166 N C -0.244 175.321 175.510 0.090 0.000 1.146 166 N CA 0.110 53.203 53.050 0.072 0.000 0.893 166 N CB -0.331 38.192 38.487 0.059 0.000 0.975 166 N HN -0.123 nan 8.380 nan 0.000 0.451 167 V N 1.738 121.716 119.914 0.106 0.000 2.385 167 V HA 0.105 4.227 4.120 0.003 0.000 0.269 167 V C 1.005 177.205 176.094 0.177 0.000 1.043 167 V CA -0.362 62.020 62.300 0.137 0.000 0.906 167 V CB 1.212 33.129 31.823 0.157 0.000 0.995 167 V HN 0.177 nan 8.190 nan 0.000 0.467 168 V N 1.897 121.847 119.914 0.061 0.000 3.380 168 V HA 0.847 4.968 4.120 0.003 0.000 0.307 168 V C 0.565 176.423 176.094 -0.394 0.000 1.434 168 V CA 0.553 62.834 62.300 -0.032 0.000 1.075 168 V CB 0.014 31.808 31.823 -0.050 0.000 0.954 168 V HN 0.946 nan 8.190 nan 0.000 0.444 169 G N -0.962 107.452 108.800 -0.643 0.000 2.349 169 G HA2 0.509 4.471 3.960 0.003 0.000 0.294 169 G HA3 0.509 4.471 3.960 0.003 0.000 0.294 169 G C -1.983 172.456 174.900 -0.768 0.000 1.380 169 G CA 0.104 44.469 45.100 -1.226 0.000 0.811 169 G HN 0.894 nan 8.290 nan 0.000 0.519 170 V N -0.323 119.241 119.914 -0.585 0.000 2.888 170 V HA 0.802 4.924 4.120 0.003 0.000 0.309 170 V C -0.840 175.221 176.094 -0.056 0.000 1.114 170 V CA -0.951 61.260 62.300 -0.148 0.000 0.940 170 V CB 1.885 33.743 31.823 0.058 0.000 1.021 170 V HN 0.949 nan 8.190 nan 0.000 0.426 171 K N 6.518 126.905 120.400 -0.022 0.000 2.253 171 K HA 0.591 4.913 4.320 0.003 0.000 0.277 171 K C -1.318 175.326 176.600 0.074 0.000 1.053 171 K CA -0.556 55.721 56.287 -0.016 0.000 0.892 171 K CB 0.923 33.291 32.500 -0.221 0.000 1.102 171 K HN 0.741 nan 8.250 nan 0.000 0.469 172 L N 4.369 125.639 121.223 0.079 0.000 2.289 172 L HA 0.243 4.585 4.340 0.003 0.000 0.285 172 L C 1.526 178.449 176.870 0.089 0.000 1.049 172 L CA -0.502 54.397 54.840 0.099 0.000 0.804 172 L CB 1.734 43.849 42.059 0.092 0.000 1.195 172 L HN 0.868 nan 8.230 nan 0.000 0.428 173 T N -2.403 112.211 114.554 0.100 0.000 2.983 173 T HA -0.011 4.341 4.350 0.003 0.000 0.250 173 T C 0.917 175.657 174.700 0.067 0.000 1.037 173 T CA 0.517 62.656 62.100 0.065 0.000 1.142 173 T CB -0.213 68.690 68.868 0.059 0.000 0.876 173 T HN 0.742 nan 8.240 nan 0.000 0.455 174 C N 3.399 122.742 119.300 0.072 0.000 2.328 174 C HA 0.889 5.351 4.460 0.003 0.000 0.446 174 C C 0.992 175.991 174.990 0.015 0.000 1.090 174 C CA -1.459 57.578 59.018 0.032 0.000 1.510 174 C CB -1.957 25.800 27.740 0.028 0.000 1.543 174 C HN 0.712 nan 8.230 nan 0.000 0.533 175 A N 3.036 125.877 122.820 0.035 0.000 2.488 175 A HA 0.638 4.960 4.320 0.003 0.000 0.249 175 A C 0.705 178.248 177.584 -0.069 0.000 1.083 175 A CA 0.935 53.016 52.037 0.073 0.000 0.768 175 A CB 0.190 19.323 19.000 0.221 0.000 1.017 175 A HN 1.951 nan 8.150 nan 0.000 0.496 176 S N 1.528 117.219 115.700 -0.015 0.000 2.671 176 S HA 0.497 4.969 4.470 0.003 0.000 0.299 176 S C 0.727 175.398 174.600 0.118 0.000 1.116 176 S CA -0.113 58.031 58.200 -0.093 0.000 0.912 176 S CB 1.139 64.285 63.200 -0.089 0.000 1.130 176 S HN 0.643 nan 8.310 nan 0.000 0.501 177 V N 1.840 121.840 119.914 0.144 0.000 2.295 177 V HA -0.026 4.096 4.120 0.003 0.000 0.246 177 V C 2.733 178.887 176.094 0.101 0.000 1.049 177 V CA 2.627 65.043 62.300 0.194 0.000 1.024 177 V CB -1.538 30.392 31.823 0.178 0.000 0.648 177 V HN 1.045 nan 8.190 nan 0.000 0.447 178 G N -1.036 107.800 108.800 0.060 0.000 2.402 178 G HA2 -0.260 3.702 3.960 0.003 0.000 0.216 178 G HA3 -0.260 3.702 3.960 0.003 0.000 0.216 178 G C 1.686 176.609 174.900 0.037 0.000 1.162 178 G CA 0.892 46.015 45.100 0.038 0.000 0.777 178 G HN 0.444 nan 8.290 nan 0.000 0.539 179 K N -0.211 120.214 120.400 0.042 0.000 2.057 179 K HA 0.054 4.376 4.320 0.003 0.000 0.206 179 K C 2.502 179.135 176.600 0.055 0.000 1.050 179 K CA 0.829 57.142 56.287 0.043 0.000 0.935 179 K CB -0.206 32.320 32.500 0.044 0.000 0.715 179 K HN 0.339 nan 8.250 nan 0.000 0.439 180 I N 0.482 121.097 120.570 0.076 0.000 2.252 180 I HA -0.260 3.912 4.170 0.003 0.000 0.245 180 I C 2.102 178.247 176.117 0.047 0.000 1.102 180 I CA 1.307 62.650 61.300 0.071 0.000 1.385 180 I CB -0.297 37.758 38.000 0.091 0.000 1.064 180 I HN 0.189 nan 8.210 nan 0.000 0.414 181 T N 0.006 114.587 114.554 0.045 0.000 2.746 181 T HA -0.206 4.146 4.350 0.003 0.000 0.267 181 T C 2.042 176.750 174.700 0.014 0.000 1.039 181 T CA 1.266 63.383 62.100 0.028 0.000 1.142 181 T CB -0.274 68.612 68.868 0.029 0.000 0.866 181 T HN 0.248 nan 8.240 nan 0.000 0.444 182 R N 0.318 120.826 120.500 0.013 0.000 2.081 182 R HA 0.045 4.386 4.340 0.003 0.000 0.235 182 R C 2.388 178.677 176.300 -0.019 0.000 1.131 182 R CA 1.081 57.179 56.100 -0.003 0.000 0.960 182 R CB -0.379 29.920 30.300 -0.003 0.000 0.856 182 R HN 0.359 nan 8.270 nan 0.000 0.436 183 L N -0.542 120.679 121.223 -0.003 0.000 2.056 183 L HA -0.081 4.261 4.340 0.003 0.000 0.207 183 L C 2.563 179.420 176.870 -0.022 0.000 1.078 183 L CA 1.215 56.043 54.840 -0.020 0.000 0.749 183 L CB -0.476 41.621 42.059 0.064 0.000 0.901 183 L HN 0.271 nan 8.230 nan 0.000 0.433 184 A N -0.109 122.721 122.820 0.017 0.000 2.015 184 A HA -0.075 4.247 4.320 0.003 0.000 0.219 184 A C 2.473 180.051 177.584 -0.010 0.000 1.163 184 A CA 1.506 53.554 52.037 0.019 0.000 0.646 184 A CB -0.517 18.494 19.000 0.019 0.000 0.806 184 A HN 0.398 nan 8.150 nan 0.000 0.448 185 A N -1.138 121.669 122.820 -0.020 0.000 1.929 185 A HA -0.003 4.319 4.320 0.003 0.000 0.216 185 A C 2.233 179.787 177.584 -0.049 0.000 1.176 185 A CA 2.042 54.062 52.037 -0.027 0.000 0.628 185 A CB -0.841 18.147 19.000 -0.020 0.000 0.816 185 A HN 0.392 nan 8.150 nan 0.000 0.444 186 T N -0.358 114.150 114.554 -0.076 0.000 2.978 186 T HA 0.231 4.583 4.350 0.003 0.000 0.262 186 T C 0.436 175.047 174.700 -0.148 0.000 1.063 186 T CA 0.678 62.715 62.100 -0.104 0.000 1.140 186 T CB -0.164 68.631 68.868 -0.122 0.000 0.886 186 T HN 0.251 nan 8.240 nan 0.000 0.470 187 L N 2.237 123.348 121.223 -0.187 0.000 2.457 187 L HA 0.399 4.741 4.340 0.003 0.000 0.252 187 L C -2.815 174.024 176.870 -0.051 0.000 1.132 187 L CA -2.131 52.559 54.840 -0.250 0.000 0.938 187 L CB 1.198 42.795 42.059 -0.770 0.000 1.246 187 L HN -0.136 nan 8.230 nan 0.000 0.476 188 P HA 0.157 nan 4.420 nan 0.000 0.272 188 P C -1.988 175.345 177.300 0.056 0.000 1.240 188 P CA -1.232 61.880 63.100 0.019 0.000 0.791 188 P CB 0.206 31.907 31.700 0.003 0.000 0.978 189 P HA -0.153 nan 4.420 nan 0.000 0.219 189 P C 1.107 178.418 177.300 0.018 0.000 1.146 189 P CA 1.624 64.732 63.100 0.014 0.000 0.808 189 P CB -0.441 31.255 31.700 -0.007 0.000 0.779 190 A N -0.560 122.275 122.820 0.025 0.000 2.121 190 A HA 0.141 4.463 4.320 0.003 0.000 0.218 190 A C 1.931 179.537 177.584 0.037 0.000 1.154 190 A CA 1.693 53.745 52.037 0.025 0.000 0.679 190 A CB -0.876 18.137 19.000 0.020 0.000 0.795 190 A HN 0.231 nan 8.150 nan 0.000 0.458 191 A N -2.862 119.995 122.820 0.061 0.000 2.628 191 A HA 0.606 4.928 4.320 0.003 0.000 0.267 191 A C -0.247 177.440 177.584 0.172 0.000 1.159 191 A CA -0.160 51.929 52.037 0.086 0.000 0.972 191 A CB 0.421 19.463 19.000 0.070 0.000 1.211 191 A HN 0.483 nan 8.150 nan 0.000 0.576 192 F N -0.174 119.731 119.950 -0.074 0.000 2.623 192 F HA 0.517 5.046 4.527 0.003 0.000 0.323 192 F C -0.976 174.724 175.800 -0.167 0.000 1.158 192 F CA -0.375 57.562 58.000 -0.106 0.000 1.030 192 F CB 1.803 40.750 39.000 -0.089 0.000 1.280 192 F HN -0.148 nan 8.300 nan 0.000 0.474 193 S N 4.242 119.574 115.700 -0.613 0.000 2.456 193 S HA 0.604 5.076 4.470 0.003 0.000 0.316 193 S C -0.988 173.054 174.600 -0.930 0.000 1.089 193 S CA -0.640 57.129 58.200 -0.717 0.000 1.101 193 S CB 1.490 64.210 63.200 -0.800 0.000 0.995 193 S HN 0.368 nan 8.310 nan 0.000 0.468 194 V N 5.203 124.732 119.914 -0.641 0.000 2.348 194 V HA 0.410 4.532 4.120 0.003 0.000 0.270 194 V C -0.762 175.032 176.094 -0.501 0.000 1.037 194 V CA -0.377 61.671 62.300 -0.420 0.000 0.872 194 V CB -0.286 31.475 31.823 -0.102 0.000 1.002 194 V HN 0.696 nan 8.190 nan 0.000 0.464 195 F N 2.728 122.553 119.950 -0.209 0.000 2.421 195 F HA 0.707 5.236 4.527 0.003 0.000 0.337 195 F C 1.081 176.825 175.800 -0.094 0.000 1.105 195 F CA -0.339 57.552 58.000 -0.182 0.000 1.049 195 F CB 1.482 40.299 39.000 -0.305 0.000 1.139 195 F HN 0.569 nan 8.300 nan 0.000 0.479 196 G N 0.563 109.449 108.800 0.143 0.000 2.580 196 G HA2 0.441 4.403 3.960 0.003 0.000 0.278 196 G HA3 0.441 4.403 3.960 0.003 0.000 0.278 196 G C 0.665 175.629 174.900 0.108 0.000 1.212 196 G CA -0.188 44.992 45.100 0.134 0.000 0.939 196 G HN 0.885 nan 8.290 nan 0.000 0.513 197 G N -2.602 106.255 108.800 0.095 0.000 2.958 197 G HA2 0.477 4.439 3.960 0.003 0.000 0.225 197 G HA3 0.477 4.439 3.960 0.003 0.000 0.225 197 G C 0.496 175.441 174.900 0.076 0.000 1.036 197 G CA 1.085 46.215 45.100 0.049 0.000 0.880 197 G HN 1.026 nan 8.290 nan 0.000 0.557 198 Q N 0.454 120.327 119.800 0.121 0.000 2.347 198 Q HA 0.697 5.039 4.340 0.003 0.000 0.262 198 Q C 1.082 177.190 176.000 0.180 0.000 0.980 198 Q CA 0.149 56.031 55.803 0.132 0.000 0.867 198 Q CB 1.384 30.199 28.738 0.128 0.000 1.242 198 Q HN 0.278 nan 8.270 nan 0.000 0.453 199 S N 1.821 117.626 115.700 0.174 0.000 2.387 199 S HA -0.225 4.247 4.470 0.003 0.000 0.230 199 S C 1.825 176.622 174.600 0.328 0.000 1.035 199 S CA 2.869 61.210 58.200 0.235 0.000 1.014 199 S CB -0.514 62.842 63.200 0.259 0.000 0.836 199 S HN 1.093 nan 8.310 nan 0.000 0.466 200 D N -0.268 120.269 120.400 0.229 0.000 2.158 200 D HA -0.148 4.494 4.640 0.003 0.000 0.197 200 D C 1.526 178.105 176.300 0.466 0.000 0.995 200 D CA 1.564 55.710 54.000 0.242 0.000 0.846 200 D CB -0.679 40.190 40.800 0.115 0.000 0.941 200 D HN 0.602 nan 8.370 nan 0.000 0.456 201 F N -0.352 119.700 119.950 0.170 0.000 2.653 201 F HA 0.353 4.881 4.527 0.003 0.000 0.304 201 F C 1.594 177.394 175.800 0.001 0.000 1.092 201 F CA -0.600 57.454 58.000 0.090 0.000 1.279 201 F CB 0.233 39.264 39.000 0.052 0.000 1.044 201 F HN 0.114 nan 8.300 nan 0.000 0.564 202 L N 0.888 122.069 121.223 -0.070 0.000 2.010 202 L HA -0.256 4.086 4.340 0.003 0.000 0.219 202 L C 1.993 178.594 176.870 -0.448 0.000 1.077 202 L CA 2.258 56.978 54.840 -0.200 0.000 0.773 202 L CB -0.846 41.170 42.059 -0.073 0.000 0.892 202 L HN 0.246 nan 8.230 nan 0.000 0.436 203 I N -0.752 119.459 120.570 -0.597 0.000 2.315 203 I HA -0.167 4.004 4.170 0.003 0.000 0.248 203 I C 2.465 178.191 176.117 -0.652 0.000 1.117 203 I CA 1.085 62.001 61.300 -0.640 0.000 1.404 203 I CB -0.971 36.734 38.000 -0.492 0.000 1.071 203 I HN 0.464 nan 8.210 nan 0.000 0.419 204 G N 0.629 108.975 108.800 -0.757 0.000 2.459 204 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 204 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 204 G C 1.720 176.053 174.900 -0.945 0.000 1.183 204 G CA 0.908 45.429 45.100 -0.965 0.000 0.776 204 G HN 0.484 nan 8.290 nan 0.000 0.552 205 G N 0.779 108.897 108.800 -1.136 0.000 2.440 205 G HA2 -0.167 3.795 3.960 0.003 0.000 0.218 205 G HA3 -0.167 3.795 3.960 0.003 0.000 0.218 205 G C 1.847 176.556 174.900 -0.320 0.000 1.154 205 G CA 0.868 45.676 45.100 -0.487 0.000 0.767 205 G HN 0.425 nan 8.290 nan 0.000 0.552 206 L N 1.460 122.428 121.223 -0.425 0.000 2.012 206 L HA -0.145 4.197 4.340 0.003 0.000 0.210 206 L C 3.327 180.021 176.870 -0.293 0.000 1.073 206 L CA 1.677 56.270 54.840 -0.413 0.000 0.748 206 L CB -0.624 40.933 42.059 -0.837 0.000 0.891 206 L HN 0.444 nan 8.230 nan 0.000 0.431 207 S N -0.220 115.276 115.700 -0.341 0.000 2.440 207 S HA -0.117 4.355 4.470 0.003 0.000 0.238 207 S C 1.470 176.057 174.600 -0.021 0.000 1.010 207 S CA 1.170 59.340 58.200 -0.050 0.000 0.972 207 S CB -0.685 62.500 63.200 -0.025 0.000 0.774 207 S HN 0.386 nan 8.310 nan 0.000 0.501 208 V N -3.328 116.547 119.914 -0.066 0.000 3.427 208 V HA 0.767 4.889 4.120 0.003 0.000 0.305 208 V C 1.129 177.214 176.094 -0.014 0.000 1.412 208 V CA -0.089 62.200 62.300 -0.018 0.000 1.086 208 V CB -0.598 31.230 31.823 0.008 0.000 0.964 208 V HN 0.768 nan 8.190 nan 0.000 0.439 209 G N 0.951 109.733 108.800 -0.031 0.000 2.151 209 G HA2 -0.164 3.798 3.960 0.003 0.000 0.156 209 G HA3 -0.164 3.798 3.960 0.003 0.000 0.156 209 G C 0.111 174.982 174.900 -0.048 0.000 1.017 209 G CA 0.144 45.231 45.100 -0.022 0.000 0.686 209 G HN 1.285 nan 8.290 nan 0.000 0.503 210 S N -0.509 115.145 115.700 -0.076 0.000 2.603 210 S HA 0.697 5.169 4.470 0.003 0.000 0.268 210 S C 1.592 176.108 174.600 -0.140 0.000 1.317 210 S CA 0.600 58.733 58.200 -0.112 0.000 1.012 210 S CB 1.915 65.056 63.200 -0.097 0.000 0.926 210 S HN 1.701 nan 8.310 nan 0.000 0.539 211 A N 1.465 124.099 122.820 -0.311 0.000 2.235 211 A HA 0.526 4.848 4.320 0.003 0.000 0.208 211 A C 1.456 178.953 177.584 -0.144 0.000 1.172 211 A CA 0.639 52.440 52.037 -0.394 0.000 0.786 211 A CB -1.637 16.710 19.000 -1.088 0.000 0.804 211 A HN 2.197 nan 8.150 nan 0.000 0.479 212 G N -2.116 106.665 108.800 -0.031 0.000 2.516 212 G HA2 -0.053 3.909 3.960 0.003 0.000 0.220 212 G HA3 -0.053 3.909 3.960 0.003 0.000 0.220 212 G C -0.213 174.808 174.900 0.202 0.000 1.165 212 G CA -0.191 44.971 45.100 0.103 0.000 1.013 212 G HN 1.260 nan 8.290 nan 0.000 0.590 213 C N -0.002 119.464 119.300 0.277 0.000 2.701 213 C HA 0.678 5.140 4.460 0.003 0.000 0.336 213 C C -0.037 175.041 174.990 0.147 0.000 1.123 213 C CA -0.623 58.516 59.018 0.201 0.000 1.326 213 C CB 0.254 28.078 27.740 0.139 0.000 1.833 213 C HN 0.670 nan 8.230 nan 0.000 0.473 214 I N 5.302 125.884 120.570 0.019 0.000 2.282 214 I HA 0.438 4.610 4.170 0.003 0.000 0.290 214 I C 0.567 176.694 176.117 0.018 0.000 1.090 214 I CA 0.256 61.520 61.300 -0.059 0.000 1.231 214 I CB 0.659 38.488 38.000 -0.286 0.000 1.434 214 I HN 0.782 nan 8.210 nan 0.000 0.487 215 A N 4.751 127.618 122.820 0.079 0.000 2.285 215 A HA 0.703 5.025 4.320 0.003 0.000 0.310 215 A C 1.029 178.697 177.584 0.140 0.000 1.266 215 A CA -0.324 51.785 52.037 0.121 0.000 0.832 215 A CB 1.255 20.358 19.000 0.172 0.000 1.163 215 A HN 0.822 nan 8.150 nan 0.000 0.499 216 A N 2.285 125.187 122.820 0.136 0.000 1.927 216 A HA -0.178 4.144 4.320 0.003 0.000 0.220 216 A C 1.667 179.385 177.584 0.222 0.000 1.185 216 A CA 2.196 54.326 52.037 0.156 0.000 0.639 216 A CB -0.685 18.399 19.000 0.140 0.000 0.820 216 A HN 1.180 nan 8.150 nan 0.000 0.451 217 F N 0.762 120.757 119.950 0.074 0.000 2.333 217 F HA 0.008 4.536 4.527 0.002 0.000 0.300 217 F C 2.406 178.254 175.800 0.080 0.000 1.083 217 F CA 0.384 58.432 58.000 0.079 0.000 1.395 217 F CB -0.455 38.609 39.000 0.107 0.000 1.056 217 F HN 0.255 nan 8.300 nan 0.000 0.529 218 A N -0.161 122.725 122.820 0.110 0.000 2.125 218 A HA -0.182 4.140 4.320 0.003 0.000 0.219 218 A C 2.173 179.743 177.584 -0.023 0.000 1.156 218 A CA 1.390 53.436 52.037 0.015 0.000 0.671 218 A CB -0.801 18.233 19.000 0.057 0.000 0.794 218 A HN 0.430 nan 8.150 nan 0.000 0.459 219 N N 0.060 118.775 118.700 0.025 0.000 2.149 219 N HA -0.131 4.611 4.740 0.003 0.000 0.188 219 N C 1.608 177.105 175.510 -0.022 0.000 1.019 219 N CA 1.836 54.937 53.050 0.086 0.000 0.857 219 N CB -0.064 38.517 38.487 0.158 0.000 0.997 219 N HN 0.355 nan 8.380 nan 0.000 0.426 220 V N -0.661 119.087 119.914 -0.277 0.000 2.575 220 V HA 0.037 4.159 4.120 0.003 0.000 0.242 220 V C 0.050 175.567 176.094 -0.961 0.000 1.045 220 V CA 0.997 62.915 62.300 -0.638 0.000 1.065 220 V CB -0.070 31.235 31.823 -0.863 0.000 0.717 220 V HN 0.038 nan 8.190 nan 0.000 0.467 221 F N 0.867 120.588 119.950 -0.383 0.000 2.622 221 F HA 0.422 4.952 4.527 0.005 0.000 0.338 221 F C -1.684 174.009 175.800 -0.179 0.000 1.334 221 F CA -2.738 55.088 58.000 -0.290 0.000 1.179 221 F CB 0.616 39.363 39.000 -0.422 0.000 1.471 221 F HN 0.027 nan 8.300 nan 0.000 0.576 222 P HA -0.198 nan 4.420 nan 0.000 0.215 222 P C 1.233 178.536 177.300 0.006 0.000 1.153 222 P CA 1.692 64.786 63.100 -0.011 0.000 0.853 222 P CB 0.472 32.133 31.700 -0.066 0.000 0.788 223 K N -0.631 119.782 120.400 0.021 0.000 2.025 223 K HA -0.055 4.267 4.320 0.003 0.000 0.207 223 K C 2.330 178.952 176.600 0.037 0.000 1.049 223 K CA 1.795 58.089 56.287 0.012 0.000 0.933 223 K CB -0.974 31.533 32.500 0.012 0.000 0.714 223 K HN 0.082 nan 8.250 nan 0.000 0.438 224 T N 0.884 115.468 114.554 0.051 0.000 2.652 224 T HA -0.140 4.211 4.350 0.003 0.000 0.267 224 T C 1.989 176.747 174.700 0.098 0.000 1.039 224 T CA 1.592 63.723 62.100 0.052 0.000 1.153 224 T CB -0.272 68.605 68.868 0.016 0.000 0.863 224 T HN -0.055 nan 8.240 nan 0.000 0.428 225 V N 1.474 121.457 119.914 0.115 0.000 2.358 225 V HA -0.150 3.972 4.120 0.003 0.000 0.246 225 V C 2.702 178.878 176.094 0.137 0.000 1.047 225 V CA 1.774 64.166 62.300 0.154 0.000 1.035 225 V CB -0.921 31.001 31.823 0.165 0.000 0.658 225 V HN 0.427 nan 8.190 nan 0.000 0.452 226 S N -0.078 115.677 115.700 0.091 0.000 2.383 226 S HA -0.285 4.187 4.470 0.003 0.000 0.229 226 S C 2.007 176.694 174.600 0.146 0.000 1.030 226 S CA 2.086 60.342 58.200 0.093 0.000 1.002 226 S CB -0.329 62.892 63.200 0.035 0.000 0.829 226 S HN 0.600 nan 8.310 nan 0.000 0.467 227 K N 1.483 121.947 120.400 0.107 0.000 2.057 227 K HA 0.065 4.387 4.320 0.003 0.000 0.206 227 K C 1.806 178.474 176.600 0.113 0.000 1.050 227 K CA 1.079 57.422 56.287 0.094 0.000 0.935 227 K CB -0.464 32.072 32.500 0.060 0.000 0.715 227 K HN 0.293 nan 8.250 nan 0.000 0.439 228 I N 0.160 120.810 120.570 0.133 0.000 2.194 228 I HA -0.329 3.843 4.170 0.003 0.000 0.246 228 I C 2.176 178.375 176.117 0.138 0.000 1.093 228 I CA 1.688 63.068 61.300 0.133 0.000 1.355 228 I CB -0.384 37.715 38.000 0.166 0.000 1.046 228 I HN 0.262 nan 8.210 nan 0.000 0.413 229 Y N 1.597 121.929 120.300 0.053 0.000 2.200 229 Y HA -0.205 4.347 4.550 0.003 0.000 0.290 229 Y C 2.492 178.444 175.900 0.086 0.000 1.137 229 Y CA 1.484 59.620 58.100 0.059 0.000 1.163 229 Y CB -0.007 38.481 38.460 0.047 0.000 0.988 229 Y HN 0.100 nan 8.280 nan 0.000 0.518 230 E N 0.366 120.643 120.200 0.128 0.000 2.204 230 E HA -0.144 4.208 4.350 0.003 0.000 0.194 230 E C 2.244 178.817 176.600 -0.044 0.000 0.989 230 E CA 0.984 57.398 56.400 0.024 0.000 0.824 230 E CB -0.210 29.544 29.700 0.090 0.000 0.756 230 E HN 0.561 nan 8.360 nan 0.000 0.477 231 L N -0.202 121.017 121.223 -0.008 0.000 2.005 231 L HA -0.185 4.156 4.340 0.003 0.000 0.207 231 L C 2.595 179.432 176.870 -0.054 0.000 1.072 231 L CA 1.296 56.124 54.840 -0.019 0.000 0.744 231 L CB -0.621 41.447 42.059 0.016 0.000 0.895 231 L HN 0.112 nan 8.230 nan 0.000 0.433 232 Y N 1.146 121.354 120.300 -0.154 0.000 2.097 232 Y HA -0.352 4.200 4.550 0.003 0.000 0.282 232 Y C 2.784 178.547 175.900 -0.228 0.000 1.152 232 Y CA 2.033 60.022 58.100 -0.185 0.000 1.136 232 Y CB -0.146 38.187 38.460 -0.213 0.000 0.975 232 Y HN -0.002 nan 8.280 nan 0.000 0.498 233 K N 0.105 120.377 120.400 -0.214 0.000 2.113 233 K HA -0.205 4.116 4.320 0.003 0.000 0.208 233 K C 1.972 178.425 176.600 -0.245 0.000 1.047 233 K CA 1.335 57.453 56.287 -0.281 0.000 0.928 233 K CB -0.400 31.872 32.500 -0.381 0.000 0.716 233 K HN 0.447 nan 8.250 nan 0.000 0.446 234 A N -0.349 122.352 122.820 -0.198 0.000 2.169 234 A HA 0.169 4.491 4.320 0.003 0.000 0.212 234 A C 1.437 178.918 177.584 -0.172 0.000 1.153 234 A CA 1.087 53.036 52.037 -0.147 0.000 0.756 234 A CB -0.163 18.781 19.000 -0.093 0.000 0.813 234 A HN 0.572 nan 8.150 nan 0.000 0.471 235 G N -2.530 106.116 108.800 -0.256 0.000 2.176 235 G HA2 0.019 3.981 3.960 0.003 0.000 0.232 235 G HA3 0.019 3.981 3.960 0.003 0.000 0.232 235 G C 0.571 175.365 174.900 -0.177 0.000 0.986 235 G CA 0.803 45.749 45.100 -0.256 0.000 0.643 235 G HN 1.395 nan 8.290 nan 0.000 0.522 236 K N 1.019 121.341 120.400 -0.130 0.000 2.278 236 K HA 0.735 5.057 4.320 0.003 0.000 0.237 236 K C 1.606 178.172 176.600 -0.056 0.000 1.229 236 K CA 0.579 56.821 56.287 -0.076 0.000 1.155 236 K CB 0.016 32.486 32.500 -0.049 0.000 1.590 236 K HN 0.804 nan 8.250 nan 0.000 0.290 237 V N 0.539 120.413 119.914 -0.068 0.000 2.548 237 V HA -0.151 3.971 4.120 0.003 0.000 0.249 237 V C 2.836 178.941 176.094 0.018 0.000 1.055 237 V CA 2.257 64.543 62.300 -0.023 0.000 1.065 237 V CB -0.421 31.377 31.823 -0.042 0.000 0.681 237 V HN 0.835 nan 8.190 nan 0.000 0.462 238 D N -0.382 120.022 120.400 0.006 0.000 2.149 238 D HA -0.208 4.434 4.640 0.003 0.000 0.201 238 D C 2.034 178.349 176.300 0.026 0.000 0.972 238 D CA 1.396 55.407 54.000 0.018 0.000 0.835 238 D CB -0.363 40.442 40.800 0.009 0.000 0.966 238 D HN 0.659 nan 8.370 nan 0.000 0.476 239 Q N -0.036 119.774 119.800 0.017 0.000 2.079 239 Q HA 0.079 4.421 4.340 0.003 0.000 0.200 239 Q C 2.847 178.871 176.000 0.041 0.000 0.974 239 Q CA 1.172 56.988 55.803 0.022 0.000 0.840 239 Q CB -0.189 28.554 28.738 0.009 0.000 0.898 239 Q HN 0.529 nan 8.270 nan 0.000 0.430 240 A N 1.562 124.410 122.820 0.046 0.000 1.865 240 A HA -0.268 4.053 4.320 0.003 0.000 0.217 240 A C 2.614 180.258 177.584 0.100 0.000 1.191 240 A CA 2.731 54.810 52.037 0.071 0.000 0.623 240 A CB -1.299 17.747 19.000 0.077 0.000 0.826 240 A HN 0.441 nan 8.150 nan 0.000 0.444 241 M N -0.940 118.713 119.600 0.088 0.000 2.149 241 M HA 0.008 4.490 4.480 0.003 0.000 0.261 241 M C 2.224 178.598 176.300 0.123 0.000 1.064 241 M CA 2.975 58.344 55.300 0.116 0.000 1.102 241 M CB -2.391 30.260 32.600 0.084 0.000 1.369 241 M HN 0.869 nan 8.290 nan 0.000 0.408 242 E N 0.054 120.302 120.200 0.081 0.000 2.072 242 E HA 0.005 4.357 4.350 0.003 0.000 0.191 242 E C 1.995 178.631 176.600 0.061 0.000 0.985 242 E CA 1.705 58.140 56.400 0.059 0.000 0.801 242 E CB -0.827 28.895 29.700 0.037 0.000 0.750 242 E HN 0.845 nan 8.360 nan 0.000 0.452 243 L N 0.349 121.618 121.223 0.076 0.000 2.056 243 L HA -0.094 4.248 4.340 0.003 0.000 0.207 243 L C 2.469 179.403 176.870 0.107 0.000 1.078 243 L CA 2.567 57.450 54.840 0.072 0.000 0.749 243 L CB -0.656 41.447 42.059 0.074 0.000 0.901 243 L HN 0.653 nan 8.230 nan 0.000 0.433 244 H N -0.254 118.844 119.070 0.045 0.000 2.353 244 H HA -0.196 4.361 4.556 0.003 0.000 0.300 244 H C 2.225 177.582 175.328 0.048 0.000 1.090 244 H CA 1.936 58.018 56.048 0.057 0.000 1.327 244 H CB 0.427 30.220 29.762 0.051 0.000 1.383 244 H HN 0.349 nan 8.280 nan 0.000 0.508 245 R N 0.711 121.208 120.500 -0.004 0.000 2.096 245 R HA -0.176 4.166 4.340 0.003 0.000 0.240 245 R C 2.556 178.811 176.300 -0.074 0.000 1.139 245 R CA 2.564 58.631 56.100 -0.056 0.000 0.952 245 R CB -1.672 28.633 30.300 0.008 0.000 0.854 245 R HN 0.609 nan 8.270 nan 0.000 0.436 246 K N 0.218 120.598 120.400 -0.034 0.000 2.057 246 K HA 0.309 4.631 4.320 0.003 0.000 0.207 246 K C 2.715 179.297 176.600 -0.030 0.000 1.049 246 K CA 1.836 58.104 56.287 -0.032 0.000 0.931 246 K CB -1.144 31.340 32.500 -0.026 0.000 0.714 246 K HN 0.865 nan 8.250 nan 0.000 0.440 247 A N 1.127 123.941 122.820 -0.010 0.000 1.877 247 A HA 0.218 4.540 4.320 0.003 0.000 0.216 247 A C 2.811 180.371 177.584 -0.040 0.000 1.186 247 A CA 2.236 54.326 52.037 0.088 0.000 0.620 247 A CB -0.968 18.139 19.000 0.178 0.000 0.822 247 A HN 0.953 nan 8.150 nan 0.000 0.443 248 A N -0.602 122.098 122.820 -0.201 0.000 1.892 248 A HA -0.148 4.174 4.320 0.003 0.000 0.218 248 A C 2.106 179.587 177.584 -0.172 0.000 1.188 248 A CA 1.893 53.783 52.037 -0.245 0.000 0.631 248 A CB -0.698 18.121 19.000 -0.302 0.000 0.822 248 A HN 0.523 nan 8.150 nan 0.000 0.447 249 L N -0.681 120.475 121.223 -0.111 0.000 2.127 249 L HA -0.126 4.216 4.340 0.003 0.000 0.211 249 L C 2.756 179.594 176.870 -0.054 0.000 1.089 249 L CA 1.941 56.741 54.840 -0.067 0.000 0.757 249 L CB -0.505 41.531 42.059 -0.038 0.000 0.899 249 L HN 0.395 nan 8.230 nan 0.000 0.434 250 A N -1.793 121.003 122.820 -0.040 0.000 2.021 250 A HA -0.105 4.217 4.320 0.003 0.000 0.216 250 A C 1.725 179.256 177.584 -0.089 0.000 1.163 250 A CA 0.447 52.520 52.037 0.060 0.000 0.676 250 A CB -0.397 18.754 19.000 0.251 0.000 0.818 250 A HN 0.417 nan 8.150 nan 0.000 0.453 251 E N 0.570 120.443 120.200 -0.545 0.000 2.346 251 E HA 0.198 4.550 4.350 0.003 0.000 0.317 251 E C 0.635 177.048 176.600 -0.312 0.000 1.404 251 E CA 0.158 56.053 56.400 -0.843 0.000 1.534 251 E CB -0.128 28.834 29.700 -1.230 0.000 1.309 251 E HN 0.446 nan 8.360 nan 0.000 0.499 252 S N 2.056 117.676 115.700 -0.134 0.000 2.641 252 S HA 0.215 4.687 4.470 0.003 0.000 0.239 252 S C -1.602 172.997 174.600 -0.002 0.000 1.081 252 S CA -0.258 57.911 58.200 -0.052 0.000 0.904 252 S CB 0.053 63.242 63.200 -0.018 0.000 0.803 252 S HN 0.380 nan 8.310 nan 0.000 0.510 258 I N 2.240 122.850 120.570 0.067 0.000 2.333 258 I HA 0.113 4.285 4.170 0.003 0.000 0.246 258 I C 3.149 179.307 176.117 0.069 0.000 1.106 258 I CA 1.437 62.779 61.300 0.071 0.000 1.411 258 I CB -0.022 38.014 38.000 0.060 0.000 1.082 258 I HN 0.317 nan 8.210 nan 0.000 0.420 259 A N 0.061 122.917 122.820 0.061 0.000 1.972 259 A HA -0.176 4.146 4.320 0.003 0.000 0.219 259 A C 2.359 180.002 177.584 0.099 0.000 1.169 259 A CA 2.320 54.398 52.037 0.068 0.000 0.635 259 A CB -0.928 18.104 19.000 0.054 0.000 0.810 259 A HN 0.372 nan 8.150 nan 0.000 0.446 260 T N -0.534 114.083 114.554 0.105 0.000 2.809 260 T HA -0.074 4.278 4.350 0.003 0.000 0.260 260 T C 2.068 176.881 174.700 0.189 0.000 1.039 260 T CA 1.738 63.929 62.100 0.151 0.000 1.141 260 T CB -0.493 68.448 68.868 0.120 0.000 0.869 260 T HN 0.540 nan 8.240 nan 0.000 0.437 261 T N 2.497 117.138 114.554 0.145 0.000 2.665 261 T HA -0.139 4.213 4.350 0.003 0.000 0.268 261 T C 1.985 176.729 174.700 0.073 0.000 1.035 261 T CA 1.238 63.417 62.100 0.132 0.000 1.151 261 T CB -0.232 68.710 68.868 0.122 0.000 0.862 261 T HN 0.411 nan 8.240 nan 0.000 0.438 262 K N -0.068 120.360 120.400 0.046 0.000 2.032 262 K HA -0.145 4.177 4.320 0.003 0.000 0.209 262 K C 2.190 178.765 176.600 -0.040 0.000 1.048 262 K CA 1.586 57.847 56.287 -0.043 0.000 0.927 262 K CB -0.396 32.081 32.500 -0.039 0.000 0.712 262 K HN 0.406 nan 8.250 nan 0.000 0.441 263 Y N 1.450 121.720 120.300 -0.051 0.000 2.181 263 Y HA -0.227 4.325 4.550 0.003 0.000 0.288 263 Y C 2.184 178.055 175.900 -0.048 0.000 1.146 263 Y CA 1.311 59.380 58.100 -0.051 0.000 1.164 263 Y CB -0.407 38.043 38.460 -0.017 0.000 0.982 263 Y HN 0.048 nan 8.280 nan 0.000 0.515 264 A N 0.610 123.377 122.820 -0.089 0.000 1.898 264 A HA -0.075 4.247 4.320 0.003 0.000 0.216 264 A C 2.456 179.970 177.584 -0.116 0.000 1.181 264 A CA 1.848 53.845 52.037 -0.068 0.000 0.620 264 A CB -1.541 17.570 19.000 0.186 0.000 0.819 264 A HN 0.610 nan 8.150 nan 0.000 0.442 265 A N -0.008 122.750 122.820 -0.103 0.000 1.940 265 A HA 0.084 4.406 4.320 0.003 0.000 0.219 265 A C 2.497 179.981 177.584 -0.167 0.000 1.176 265 A CA 2.270 54.252 52.037 -0.092 0.000 0.631 265 A CB -1.042 17.908 19.000 -0.083 0.000 0.814 265 A HN 1.104 nan 8.150 nan 0.000 0.446 266 A N 0.495 123.147 122.820 -0.279 0.000 1.908 266 A HA -0.109 4.213 4.320 0.003 0.000 0.218 266 A C 2.069 179.448 177.584 -0.343 0.000 1.181 266 A CA 1.678 53.543 52.037 -0.288 0.000 0.627 266 A CB -0.713 18.122 19.000 -0.274 0.000 0.818 266 A HN 1.059 nan 8.150 nan 0.000 0.445 267 I N -5.922 114.297 120.570 -0.586 0.000 3.728 267 I HA 0.260 4.432 4.170 0.003 0.000 0.307 267 I C 1.448 177.114 176.117 -0.752 0.000 1.276 267 I CA 0.297 61.173 61.300 -0.706 0.000 1.285 267 I CB 0.004 37.439 38.000 -0.941 0.000 1.038 267 I HN 0.116 nan 8.210 nan 0.000 0.445 268 F N 1.704 121.548 119.950 -0.176 0.000 2.376 268 F HA 0.172 4.701 4.527 0.003 0.000 0.234 268 F C 2.887 178.626 175.800 -0.102 0.000 1.010 268 F CA 0.942 58.871 58.000 -0.119 0.000 1.100 268 F CB -1.140 37.712 39.000 -0.246 0.000 1.360 268 F HN -0.033 nan 8.300 nan 0.000 0.649 269 S N 0.863 116.625 115.700 0.103 0.000 2.370 269 S HA -0.172 4.299 4.470 0.003 0.000 0.226 269 S C 2.098 176.705 174.600 0.011 0.000 1.033 269 S CA 1.115 59.370 58.200 0.092 0.000 1.011 269 S CB -1.212 62.102 63.200 0.189 0.000 0.852 269 S HN 0.333 nan 8.310 nan 0.000 0.457 270 A N 2.236 125.126 122.820 0.118 0.000 1.902 270 A HA -0.049 4.272 4.320 0.003 0.000 0.217 270 A C 2.255 179.816 177.584 -0.039 0.000 1.181 270 A CA 1.763 53.881 52.037 0.135 0.000 0.623 270 A CB -0.736 18.333 19.000 0.115 0.000 0.818 270 A HN 0.617 nan 8.150 nan 0.000 0.443 271 K N -0.321 120.032 120.400 -0.079 0.000 2.057 271 K HA -0.052 4.270 4.320 0.003 0.000 0.207 271 K C 2.111 178.627 176.600 -0.140 0.000 1.049 271 K CA 1.149 57.377 56.287 -0.098 0.000 0.931 271 K CB -0.327 32.117 32.500 -0.094 0.000 0.714 271 K HN 0.354 nan 8.250 nan 0.000 0.440 272 A N 0.973 123.681 122.820 -0.186 0.000 1.940 272 A HA -0.102 4.220 4.320 0.003 0.000 0.219 272 A C 2.213 179.453 177.584 -0.573 0.000 1.176 272 A CA 1.795 53.657 52.037 -0.292 0.000 0.631 272 A CB -0.710 18.151 19.000 -0.232 0.000 0.814 272 A HN 0.464 nan 8.150 nan 0.000 0.446 273 A N -1.690 120.679 122.820 -0.751 0.000 2.209 273 A HA 0.366 4.688 4.320 0.003 0.000 0.212 273 A C 1.832 179.282 177.584 -0.223 0.000 1.158 273 A CA 1.311 52.999 52.037 -0.581 0.000 0.742 273 A CB -1.063 17.725 19.000 -0.354 0.000 0.790 273 A HN 1.963 nan 8.150 nan 0.000 0.472 274 G N -1.080 107.615 108.800 -0.176 0.000 2.137 274 G HA2 -0.221 3.741 3.960 0.003 0.000 0.237 274 G HA3 -0.221 3.741 3.960 0.003 0.000 0.237 274 G C 0.005 174.851 174.900 -0.090 0.000 1.002 274 G CA 0.214 45.252 45.100 -0.103 0.000 0.702 274 G HN 0.479 nan 8.290 nan 0.000 0.515 275 I N 1.285 121.800 120.570 -0.092 0.000 2.352 275 I HA 0.261 4.433 4.170 0.003 0.000 0.290 275 I C 0.821 176.907 176.117 -0.051 0.000 1.036 275 I CA -0.310 60.940 61.300 -0.084 0.000 1.336 275 I CB 0.752 38.700 38.000 -0.087 0.000 1.407 275 I HN 0.148 nan 8.210 nan 0.000 0.497 276 E N 5.580 125.751 120.200 -0.048 0.000 2.349 276 E HA 0.084 4.436 4.350 0.003 0.000 0.265 276 E C -0.382 176.211 176.600 -0.013 0.000 1.064 276 E CA -0.427 55.954 56.400 -0.031 0.000 0.886 276 E CB 0.580 30.262 29.700 -0.030 0.000 1.036 276 E HN 0.530 nan 8.360 nan 0.000 0.413 277 D N 0.829 121.224 120.400 -0.009 0.000 2.751 277 D HA -0.258 4.384 4.640 0.003 0.000 0.233 277 D C 0.842 177.154 176.300 0.021 0.000 1.149 277 D CA 0.861 54.864 54.000 0.004 0.000 0.682 277 D CB -1.280 39.526 40.800 0.010 0.000 1.068 277 D HN 0.599 nan 8.370 nan 0.000 0.429 278 A N 0.235 123.064 122.820 0.015 0.000 1.908 278 A HA -0.260 4.062 4.320 0.003 0.000 0.218 278 A C 2.160 179.735 177.584 -0.015 0.000 1.181 278 A CA 2.024 54.084 52.037 0.039 0.000 0.627 278 A CB -0.242 18.763 19.000 0.009 0.000 0.818 278 A HN 0.427 nan 8.150 nan 0.000 0.445 279 E N -0.886 119.300 120.200 -0.023 0.000 2.070 279 E HA -0.250 4.102 4.350 0.003 0.000 0.197 279 E C 2.375 178.992 176.600 0.028 0.000 1.004 279 E CA 1.816 58.220 56.400 0.007 0.000 0.805 279 E CB -0.156 29.573 29.700 0.048 0.000 0.744 279 E HN 0.746 nan 8.360 nan 0.000 0.451 280 E N 1.322 121.541 120.200 0.031 0.000 2.110 280 E HA -0.210 4.142 4.350 0.003 0.000 0.193 280 E C 1.741 178.371 176.600 0.050 0.000 0.988 280 E CA 1.652 58.075 56.400 0.039 0.000 0.804 280 E CB -0.592 29.129 29.700 0.035 0.000 0.745 280 E HN 0.248 nan 8.360 nan 0.000 0.458 281 K N -0.893 119.540 120.400 0.055 0.000 2.432 281 K HA 0.236 4.558 4.320 0.003 0.000 0.196 281 K C 1.246 177.829 176.600 -0.029 0.000 1.038 281 K CA 0.516 56.855 56.287 0.087 0.000 0.986 281 K CB 0.224 32.845 32.500 0.202 0.000 0.782 281 K HN 0.280 nan 8.250 nan 0.000 0.485 282 L N 1.088 122.249 121.223 -0.104 0.000 3.017 282 L HA 0.188 4.530 4.340 0.003 0.000 0.255 282 L C -0.164 176.684 176.870 -0.038 0.000 1.247 282 L CA -0.388 54.323 54.840 -0.215 0.000 1.038 282 L CB 0.290 42.111 42.059 -0.397 0.000 1.380 282 L HN -0.020 nan 8.230 nan 0.000 0.548 283 R N 0.962 121.487 120.500 0.042 0.000 2.643 283 R HA 0.157 4.499 4.340 0.003 0.000 0.270 283 R C -2.186 174.187 176.300 0.122 0.000 1.061 283 R CA -1.641 54.503 56.100 0.074 0.000 1.107 283 R CB -0.205 30.134 30.300 0.065 0.000 0.999 283 R HN -0.124 nan 8.270 nan 0.000 0.460 284 P HA -0.076 nan 4.420 nan 0.000 0.266 284 P C -0.535 176.804 177.300 0.065 0.000 1.193 284 P CA 0.131 63.308 63.100 0.129 0.000 0.770 284 P CB 0.477 32.258 31.700 0.135 0.000 0.836 285 R N 2.583 123.059 120.500 -0.041 0.000 2.623 285 R HA 0.032 4.374 4.340 0.003 0.000 0.271 285 R C 0.131 176.366 176.300 -0.108 0.000 1.043 285 R CA -0.077 55.799 56.100 -0.373 0.000 1.083 285 R CB 0.162 30.034 30.300 -0.713 0.000 0.974 285 R HN 0.381 nan 8.270 nan 0.000 0.436 286 K N 4.406 124.704 120.400 -0.170 0.000 2.569 286 K HA -0.081 4.241 4.320 0.003 0.000 0.280 286 K C -1.561 174.920 176.600 -0.199 0.000 0.984 286 K CA -0.355 55.839 56.287 -0.155 0.000 1.064 286 K CB 0.431 32.845 32.500 -0.143 0.000 0.866 286 K HN 0.510 nan 8.250 nan 0.000 0.492 287 P HA 0.018 nan 4.420 nan 0.000 0.266 287 P C -0.848 176.208 177.300 -0.406 0.000 1.381 287 P CA 0.057 62.924 63.100 -0.389 0.000 0.940 287 P CB 0.304 31.759 31.700 -0.408 0.000 1.435 288 Y N 0.643 120.921 120.300 -0.037 0.000 2.379 288 Y HA 0.198 4.750 4.550 0.003 0.000 0.337 288 Y C 1.174 177.063 175.900 -0.018 0.000 1.238 288 Y CA 0.009 58.097 58.100 -0.020 0.000 1.405 288 Y CB -0.011 38.445 38.460 -0.007 0.000 1.310 288 Y HN -0.164 nan 8.280 nan 0.000 0.569 289 D N 3.433 123.921 120.400 0.146 0.000 2.255 289 D HA 0.222 4.864 4.640 0.003 0.000 0.249 289 D C -2.234 174.105 176.300 0.066 0.000 1.078 289 D CA -1.498 52.543 54.000 0.069 0.000 0.896 289 D CB 0.792 41.618 40.800 0.044 0.000 1.194 289 D HN 0.260 nan 8.370 nan 0.000 0.429 290 P HA 0.175 nan 4.420 nan 0.000 0.272 290 P C -2.481 174.813 177.300 -0.011 0.000 1.240 290 P CA -0.991 62.120 63.100 0.019 0.000 0.791 290 P CB -0.440 31.263 31.700 0.004 0.000 0.978 291 P HA 0.003 nan 4.420 nan 0.000 0.269 291 P C 0.177 177.411 177.300 -0.109 0.000 1.215 291 P CA 0.063 63.119 63.100 -0.073 0.000 0.780 291 P CB 0.190 31.822 31.700 -0.113 0.000 0.898 292 S N 0.884 116.534 115.700 -0.083 0.000 2.587 292 S HA 0.035 4.507 4.470 0.003 0.000 0.260 292 S C 1.213 175.740 174.600 -0.121 0.000 1.353 292 S CA -0.440 57.712 58.200 -0.079 0.000 0.995 292 S CB 0.429 63.601 63.200 -0.047 0.000 0.912 292 S HN 0.438 nan 8.310 nan 0.000 0.568 293 E N 1.016 121.159 120.200 -0.094 0.000 2.150 293 E HA -0.112 4.240 4.350 0.003 0.000 0.193 293 E C 2.320 178.873 176.600 -0.078 0.000 0.985 293 E CA 1.337 57.678 56.400 -0.098 0.000 0.814 293 E CB -0.764 28.901 29.700 -0.058 0.000 0.752 293 E HN 0.812 nan 8.360 nan 0.000 0.466 294 A N 1.347 124.137 122.820 -0.051 0.000 1.969 294 A HA -0.046 4.276 4.320 0.003 0.000 0.218 294 A C 2.384 179.951 177.584 -0.028 0.000 1.169 294 A CA 1.710 53.731 52.037 -0.027 0.000 0.635 294 A CB -0.363 18.628 19.000 -0.015 0.000 0.810 294 A HN 0.258 nan 8.150 nan 0.000 0.445 295 A N -0.150 122.637 122.820 -0.056 0.000 1.898 295 A HA -0.101 4.221 4.320 0.003 0.000 0.216 295 A C 2.085 179.623 177.584 -0.077 0.000 1.181 295 A CA 1.710 53.717 52.037 -0.050 0.000 0.620 295 A CB -0.356 18.605 19.000 -0.065 0.000 0.819 295 A HN 0.515 nan 8.150 nan 0.000 0.442 296 K N -0.778 119.494 120.400 -0.213 0.000 2.097 296 K HA -0.118 4.204 4.320 0.003 0.000 0.205 296 K C 2.745 179.359 176.600 0.024 0.000 1.050 296 K CA 1.589 57.675 56.287 -0.335 0.000 0.938 296 K CB -0.274 31.863 32.500 -0.604 0.000 0.718 296 K HN 0.605 nan 8.250 nan 0.000 0.442 297 Q N 1.474 121.285 119.800 0.018 0.000 2.049 297 Q HA -0.187 4.155 4.340 0.003 0.000 0.198 297 Q C 1.902 177.963 176.000 0.102 0.000 0.971 297 Q CA 1.764 57.609 55.803 0.070 0.000 0.833 297 Q CB -0.699 28.062 28.738 0.039 0.000 0.896 297 Q HN 0.513 nan 8.270 nan 0.000 0.434 298 E N -0.142 120.107 120.200 0.082 0.000 2.070 298 E HA -0.172 4.180 4.350 0.003 0.000 0.197 298 E C 2.065 178.758 176.600 0.155 0.000 1.004 298 E CA 1.678 58.136 56.400 0.097 0.000 0.805 298 E CB -0.155 29.587 29.700 0.071 0.000 0.744 298 E HN 0.457 nan 8.360 nan 0.000 0.451 299 V N 1.006 121.044 119.914 0.207 0.000 2.255 299 V HA -0.286 3.836 4.120 0.003 0.000 0.247 299 V C 2.537 178.847 176.094 0.360 0.000 1.051 299 V CA 2.204 64.693 62.300 0.315 0.000 1.018 299 V CB -0.566 31.525 31.823 0.447 0.000 0.641 299 V HN 0.275 nan 8.190 nan 0.000 0.445 300 R N 0.110 120.806 120.500 0.328 0.000 2.105 300 R HA -0.187 4.155 4.340 0.003 0.000 0.239 300 R C 2.549 179.010 176.300 0.269 0.000 1.135 300 R CA 2.044 58.333 56.100 0.316 0.000 0.967 300 R CB -0.396 30.034 30.300 0.216 0.000 0.861 300 R HN 0.639 nan 8.270 nan 0.000 0.442 301 K N 0.340 120.856 120.400 0.195 0.000 2.021 301 K HA -0.011 4.311 4.320 0.003 0.000 0.205 301 K C 1.939 178.620 176.600 0.134 0.000 1.047 301 K CA 1.423 57.794 56.287 0.141 0.000 0.943 301 K CB -0.913 31.649 32.500 0.102 0.000 0.725 301 K HN 0.016 nan 8.250 nan 0.000 0.439 302 V N 1.111 121.111 119.914 0.143 0.000 2.809 302 V HA -0.084 4.038 4.120 0.003 0.000 0.256 302 V C 2.293 178.466 176.094 0.131 0.000 1.080 302 V CA 1.567 63.938 62.300 0.117 0.000 1.102 302 V CB -0.433 31.454 31.823 0.106 0.000 0.705 302 V HN 0.540 nan 8.190 nan 0.000 0.475 303 M N -1.047 118.671 119.600 0.196 0.000 2.371 303 M HA 0.207 4.689 4.480 0.003 0.000 0.246 303 M C 2.103 178.407 176.300 0.007 0.000 1.103 303 M CA 0.593 55.989 55.300 0.159 0.000 1.010 303 M CB -0.017 32.769 32.600 0.310 0.000 1.457 303 M HN 0.317 nan 8.290 nan 0.000 0.486 304 A N 1.303 124.181 122.820 0.098 0.000 1.948 304 A HA -0.241 4.081 4.320 0.003 0.000 0.220 304 A C 1.989 179.553 177.584 -0.033 0.000 1.177 304 A CA 2.325 54.411 52.037 0.081 0.000 0.636 304 A CB -0.564 18.498 19.000 0.103 0.000 0.815 304 A HN 0.615 nan 8.150 nan 0.000 0.449 305 E N -0.598 119.562 120.200 -0.066 0.000 2.051 305 E HA -0.069 4.283 4.350 0.003 0.000 0.189 305 E C 1.720 178.203 176.600 -0.195 0.000 0.979 305 E CA 1.131 57.476 56.400 -0.091 0.000 0.803 305 E CB -0.095 29.572 29.700 -0.055 0.000 0.761 305 E HN 0.255 nan 8.360 nan 0.000 0.451 306 V N 1.440 121.168 119.914 -0.310 0.000 2.515 306 V HA -0.176 3.946 4.120 0.003 0.000 0.250 306 V C 2.452 178.004 176.094 -0.903 0.000 1.058 306 V CA 1.461 63.434 62.300 -0.544 0.000 1.064 306 V CB -0.552 30.956 31.823 -0.526 0.000 0.675 306 V HN 0.458 nan 8.190 nan 0.000 0.461 307 A N 0.335 122.623 122.820 -0.886 0.000 1.883 307 A HA -0.187 4.135 4.320 0.003 0.000 0.217 307 A C 2.429 179.879 177.584 -0.224 0.000 1.186 307 A CA 2.294 53.989 52.037 -0.570 0.000 0.624 307 A CB -0.739 18.131 19.000 -0.218 0.000 0.822 307 A HN 0.567 nan 8.150 nan 0.000 0.444 308 A N -0.239 122.487 122.820 -0.157 0.000 1.897 308 A HA -0.000 4.322 4.320 0.003 0.000 0.215 308 A C 2.114 179.646 177.584 -0.086 0.000 1.181 308 A CA 1.308 53.303 52.037 -0.071 0.000 0.620 308 A CB -0.584 18.391 19.000 -0.040 0.000 0.821 308 A HN 0.493 nan 8.150 nan 0.000 0.443 309 I N -0.491 119.996 120.570 -0.137 0.000 2.118 309 I HA -0.316 3.856 4.170 0.003 0.000 0.241 309 I C 2.577 178.631 176.117 -0.105 0.000 1.070 309 I CA 2.071 63.301 61.300 -0.117 0.000 1.327 309 I CB -0.429 37.489 38.000 -0.136 0.000 1.034 309 I HN 0.464 nan 8.210 nan 0.000 0.405 310 E N 1.384 121.481 120.200 -0.171 0.000 2.070 310 E HA -0.256 4.095 4.350 0.003 0.000 0.197 310 E C 2.103 178.711 176.600 0.014 0.000 1.004 310 E CA 1.851 58.210 56.400 -0.068 0.000 0.805 310 E CB -0.210 29.467 29.700 -0.039 0.000 0.744 310 E HN 0.445 nan 8.360 nan 0.000 0.451 311 A N -0.132 122.697 122.820 0.015 0.000 1.978 311 A HA -0.077 4.245 4.320 0.003 0.000 0.220 311 A C 2.228 179.830 177.584 0.030 0.000 1.170 311 A CA 1.672 53.737 52.037 0.046 0.000 0.636 311 A CB -0.876 18.152 19.000 0.048 0.000 0.810 311 A HN 0.389 nan 8.150 nan 0.000 0.448 312 G N -1.322 107.483 108.800 0.008 0.000 3.337 312 G HA2 0.440 4.402 3.960 0.003 0.000 0.246 312 G HA3 0.440 4.402 3.960 0.003 0.000 0.246 312 G C 0.264 175.167 174.900 0.005 0.000 1.131 312 G CA -0.368 44.736 45.100 0.006 0.000 0.773 312 G HN 0.342 nan 8.290 nan 0.000 0.544 313 L N 1.200 122.428 121.223 0.007 0.000 2.357 313 L HA 0.369 4.711 4.340 0.003 0.000 0.273 313 L C 0.598 177.474 176.870 0.010 0.000 1.080 313 L CA -0.590 54.254 54.840 0.007 0.000 0.803 313 L CB 1.617 43.680 42.059 0.006 0.000 1.174 313 L HN -0.007 nan 8.230 nan 0.000 0.443 314 S N 0.000 115.702 115.700 0.004 0.000 2.498 314 S HA 0.000 4.472 4.470 0.003 0.000 0.327 314 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 314 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517