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 3fy1_1_A DATA FIRST_RESID 22 DATA SEQUENCE YQLTcYFTNW AQYRPGLGRF MPDDINPcLc THLIYAFAGM QNNEITTIEW DATA SEQUENCE NDVTLYQAFN GLKNKNSQLK TLLAIGGWNF GTAPFTAMVS TPENRQTFIT DATA SEQUENCE SVIKFLRQYE FDGLDFDWEY PGSRGSPPQD KHLFTVLVQE MREAFEQEAK DATA SEQUENCE QINKPRLMVT AAVAAGISNI QSGYEIPQLS QYLDYIHVMT YDLHGSWEGY DATA SEQUENCE TGENSPLYKY PTDTGSNAYL NVDYVMNYWK DNGAPAEKLI VGFPTYGHNF DATA SEQUENCE ILSNPSNTGI GAPTSGAGPA GPYAKESGIW AYYEIcTFLK NGATQGWDAP DATA SEQUENCE QEVPYAYQGN VWVGYDNVKS FDIKAQWLKH NKFGGAMVWA IDLDDFTGTF DATA SEQUENCE cNQGKFPLIS TLKKALGLQS AScTAPA 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.918 175.900 0.031 0.000 1.272 22 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 22 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 23 Q N 2.158 122.057 119.800 0.164 0.000 2.230 23 Q HA 0.519 4.859 4.340 -0.000 0.000 0.248 23 Q C -1.247 174.777 176.000 0.040 0.000 0.915 23 Q CA -0.836 54.992 55.803 0.041 0.000 0.900 23 Q CB 2.391 30.990 28.738 -0.232 0.000 1.229 23 Q HN 0.584 nan 8.270 nan 0.000 0.439 24 L N 1.659 122.902 121.223 0.034 0.000 2.388 24 L HA 0.376 4.716 4.340 -0.000 0.000 0.267 24 L C -1.042 175.829 176.870 0.001 0.000 0.995 24 L CA 0.077 54.913 54.840 -0.006 0.000 0.864 24 L CB 1.650 43.697 42.059 -0.021 0.000 1.216 24 L HN 0.419 nan 8.230 nan 0.000 0.430 25 T N 4.156 118.693 114.554 -0.028 0.000 2.758 25 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 25 T C -0.715 173.952 174.700 -0.056 0.000 0.981 25 T CA -0.191 61.868 62.100 -0.067 0.000 0.965 25 T CB 0.432 69.189 68.868 -0.185 0.000 0.927 25 T HN 0.629 nan 8.240 nan 0.000 0.448 26 c N 3.870 122.424 118.600 -0.075 0.000 2.369 26 c HA 0.516 5.086 4.570 -0.000 0.000 0.322 26 c C -0.435 173.617 174.090 -0.063 0.000 1.258 26 c CA -1.368 54.954 56.329 -0.012 0.000 1.487 26 c CB -0.477 42.026 42.510 -0.013 0.000 2.165 26 c HN 0.844 nan 8.230 nan 0.000 0.483 27 Y N 1.859 122.143 120.300 -0.026 0.000 2.316 27 Y HA 0.461 5.011 4.550 -0.000 0.000 0.331 27 Y C 0.073 175.783 175.900 -0.315 0.000 1.083 27 Y CA -0.154 57.858 58.100 -0.147 0.000 1.206 27 Y CB 0.602 38.920 38.460 -0.236 0.000 1.195 27 Y HN 0.704 nan 8.280 nan 0.000 0.497 28 F N 3.688 123.475 119.950 -0.271 0.000 2.443 28 F HA 0.587 5.114 4.527 -0.000 0.000 0.335 28 F C -0.232 175.097 175.800 -0.785 0.000 1.104 28 F CA -0.718 57.018 58.000 -0.439 0.000 1.013 28 F CB 1.223 40.152 39.000 -0.118 0.000 1.136 28 F HN 0.450 nan 8.300 nan 0.000 0.470 29 T N 2.084 115.478 114.554 -1.933 0.000 2.797 29 T HA 0.234 4.584 4.350 -0.000 0.000 0.279 29 T C 0.326 173.783 174.700 -2.073 0.000 0.991 29 T CA -0.833 60.023 62.100 -2.072 0.000 0.979 29 T CB 1.145 68.502 68.868 -2.519 0.000 0.943 29 T HN 0.684 nan 8.240 nan 0.000 0.444 30 N N 1.297 119.210 118.700 -1.310 0.000 2.515 30 N HA 0.004 4.744 4.740 -0.000 0.000 0.191 30 N C 0.751 176.137 175.510 -0.207 0.000 1.182 30 N CA -0.233 52.440 53.050 -0.628 0.000 0.879 30 N CB -0.513 37.881 38.487 -0.154 0.000 0.984 30 N HN 0.975 nan 8.380 nan 0.000 0.453 31 W N -2.284 118.886 121.300 -0.218 0.000 3.103 31 W HA 0.647 5.307 4.660 -0.000 0.000 0.325 31 W C 1.433 177.920 176.519 -0.054 0.000 1.170 31 W CA -0.193 57.153 57.345 0.002 0.000 1.712 31 W CB -0.185 29.371 29.460 0.161 0.000 1.068 31 W HN 0.057 nan 8.180 nan 0.000 0.592 32 A N 2.104 124.636 122.820 -0.481 0.000 2.070 32 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 32 A C 2.154 179.692 177.584 -0.076 0.000 1.159 32 A CA 1.872 53.752 52.037 -0.262 0.000 0.656 32 A CB -0.793 17.956 19.000 -0.417 0.000 0.800 32 A HN 0.659 nan 8.150 nan 0.000 0.453 33 Q N -1.891 117.783 119.800 -0.210 0.000 2.291 33 Q HA -0.176 4.163 4.340 -0.000 0.000 0.206 33 Q C 0.961 176.856 176.000 -0.175 0.000 0.976 33 Q CA 1.648 57.314 55.803 -0.228 0.000 0.875 33 Q CB -0.554 27.946 28.738 -0.396 0.000 0.927 33 Q HN 0.698 nan 8.270 nan 0.000 0.450 34 Y N 0.822 121.226 120.300 0.174 0.000 2.466 34 Y HA 0.290 4.840 4.550 -0.000 0.000 0.272 34 Y C 0.360 176.369 175.900 0.182 0.000 1.169 34 Y CA -0.556 57.653 58.100 0.182 0.000 1.285 34 Y CB 0.267 38.844 38.460 0.194 0.000 1.078 34 Y HN -0.029 nan 8.280 nan 0.000 0.523 35 R N 2.331 123.012 120.500 0.301 0.000 2.543 35 R HA 0.163 4.503 4.340 -0.000 0.000 0.277 35 R C -2.398 174.077 176.300 0.292 0.000 1.074 35 R CA -1.678 54.606 56.100 0.307 0.000 1.076 35 R CB -0.183 30.321 30.300 0.340 0.000 0.993 35 R HN -0.018 nan 8.270 nan 0.000 0.459 36 P HA 0.031 nan 4.420 nan 0.000 0.275 36 P C 0.552 178.047 177.300 0.324 0.000 1.228 36 P CA 0.222 63.457 63.100 0.225 0.000 0.786 36 P CB 0.953 32.718 31.700 0.107 0.000 0.927 37 G N 2.146 111.092 108.800 0.244 0.000 2.651 37 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.315 37 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.315 37 G C 0.998 176.061 174.900 0.272 0.000 1.258 37 G CA 0.556 45.809 45.100 0.255 0.000 1.002 37 G HN 0.495 nan 8.290 nan 0.000 0.551 38 L N 2.196 123.589 121.223 0.284 0.000 2.456 38 L HA 0.131 4.471 4.340 -0.000 0.000 0.224 38 L C 3.018 179.883 176.870 -0.008 0.000 1.148 38 L CA 1.171 56.056 54.840 0.074 0.000 0.825 38 L CB -0.614 41.427 42.059 -0.031 0.000 0.937 38 L HN 0.663 nan 8.230 nan 0.000 0.450 39 G N -0.437 108.457 108.800 0.157 0.000 2.511 39 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 39 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 39 G C 0.951 176.086 174.900 0.391 0.000 1.133 39 G CA -0.394 44.854 45.100 0.247 0.000 0.792 39 G HN 0.221 nan 8.290 nan 0.000 0.539 40 R N -0.230 120.465 120.500 0.325 0.000 2.502 40 R HA 0.200 4.540 4.340 -0.000 0.000 0.292 40 R C -1.482 174.940 176.300 0.203 0.000 0.998 40 R CA -0.086 56.154 56.100 0.232 0.000 1.056 40 R CB -0.167 30.235 30.300 0.170 0.000 0.939 40 R HN 0.089 nan 8.270 nan 0.000 0.411 41 F N 6.296 126.198 119.950 -0.080 0.000 2.536 41 F HA 0.404 4.931 4.527 -0.000 0.000 0.322 41 F C -1.041 174.718 175.800 -0.068 0.000 1.144 41 F CA -0.973 56.877 58.000 -0.250 0.000 0.924 41 F CB 1.415 40.101 39.000 -0.523 0.000 1.181 41 F HN 0.347 nan 8.300 nan 0.000 0.438 42 M N 6.574 125.965 119.600 -0.348 0.000 2.724 42 M HA 0.419 4.899 4.480 -0.000 0.000 0.310 42 M C -1.934 174.166 176.300 -0.332 0.000 1.217 42 M CA -2.633 52.585 55.300 -0.138 0.000 0.894 42 M CB 1.010 33.514 32.600 -0.160 0.000 1.719 42 M HN 0.222 nan 8.290 nan 0.000 0.479 43 P HA -0.165 nan 4.420 nan 0.000 0.216 43 P C 0.519 177.621 177.300 -0.330 0.000 1.150 43 P CA 1.496 64.315 63.100 -0.468 0.000 0.843 43 P CB 0.197 31.731 31.700 -0.277 0.000 0.787 44 D N -1.031 119.205 120.400 -0.275 0.000 2.371 44 D HA -0.083 4.557 4.640 -0.000 0.000 0.221 44 D C 0.844 176.991 176.300 -0.255 0.000 0.986 44 D CA 0.770 54.636 54.000 -0.222 0.000 0.899 44 D CB -0.278 40.427 40.800 -0.159 0.000 0.902 44 D HN 0.254 nan 8.370 nan 0.000 0.530 45 D N 0.285 120.411 120.400 -0.457 0.000 2.355 45 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 45 D C 0.908 177.090 176.300 -0.198 0.000 1.004 45 D CA 0.060 53.745 54.000 -0.525 0.000 0.880 45 D CB 0.933 40.994 40.800 -1.231 0.000 0.911 45 D HN 0.282 nan 8.370 nan 0.000 0.528 46 I N 1.937 122.426 120.570 -0.134 0.000 2.471 46 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 46 I C 0.814 176.892 176.117 -0.065 0.000 1.079 46 I CA -0.464 60.862 61.300 0.043 0.000 1.398 46 I CB 0.435 38.409 38.000 -0.043 0.000 1.403 46 I HN -0.250 nan 8.210 nan 0.000 0.530 47 N N 10.035 128.658 118.700 -0.128 0.000 2.416 47 N HA 0.079 4.819 4.740 -0.000 0.000 0.265 47 N C -1.522 173.877 175.510 -0.187 0.000 1.195 47 N CA -1.805 51.164 53.050 -0.136 0.000 0.943 47 N CB 0.971 39.364 38.487 -0.156 0.000 1.115 47 N HN 0.323 nan 8.380 nan 0.000 0.481 48 P HA -0.009 nan 4.420 nan 0.000 0.228 48 P C 0.435 177.645 177.300 -0.151 0.000 1.151 48 P CA 0.648 63.644 63.100 -0.172 0.000 0.770 48 P CB 0.155 31.762 31.700 -0.155 0.000 0.786 49 c N -1.568 116.956 118.600 -0.126 0.000 2.906 49 c HA 0.235 4.805 4.570 -0.000 0.000 0.274 49 c C 2.367 176.396 174.090 -0.102 0.000 1.257 49 c CA -0.281 55.988 56.329 -0.099 0.000 1.695 49 c CB -1.723 40.746 42.510 -0.068 0.000 1.958 49 c HN 0.162 nan 8.230 nan 0.000 0.619 50 L N 0.778 121.912 121.223 -0.148 0.000 2.102 50 L HA 0.194 4.534 4.340 -0.000 0.000 0.202 50 L C 0.970 177.768 176.870 -0.120 0.000 1.076 50 L CA 1.927 56.671 54.840 -0.159 0.000 0.761 50 L CB -0.242 41.631 42.059 -0.310 0.000 0.921 50 L HN 0.324 nan 8.230 nan 0.000 0.444 51 c N -1.418 117.105 118.600 -0.129 0.000 2.562 51 c HA 0.493 5.063 4.570 -0.000 0.000 0.332 51 c C 1.949 175.996 174.090 -0.071 0.000 1.201 51 c CA -0.020 56.259 56.329 -0.083 0.000 1.803 51 c CB 1.353 43.813 42.510 -0.084 0.000 2.328 51 c HN 0.572 nan 8.230 nan 0.000 0.500 52 T N -1.810 112.738 114.554 -0.010 0.000 2.978 52 T HA 0.029 4.378 4.350 -0.000 0.000 0.262 52 T C 0.243 174.849 174.700 -0.157 0.000 1.063 52 T CA 1.161 63.253 62.100 -0.014 0.000 1.140 52 T CB -0.232 68.722 68.868 0.144 0.000 0.886 52 T HN 0.795 nan 8.240 nan 0.000 0.470 53 H N -0.324 118.690 119.070 -0.093 0.000 2.717 53 H HA 0.720 5.276 4.556 -0.000 0.000 0.366 53 H C -1.115 174.152 175.328 -0.101 0.000 1.132 53 H CA -0.894 55.102 56.048 -0.087 0.000 1.180 53 H CB 1.616 31.323 29.762 -0.092 0.000 1.678 53 H HN 0.127 nan 8.280 nan 0.000 0.537 54 L N 3.805 125.040 121.223 0.021 0.000 2.362 54 L HA 0.557 4.896 4.340 -0.000 0.000 0.275 54 L C -0.647 176.390 176.870 0.279 0.000 0.998 54 L CA -0.548 54.333 54.840 0.069 0.000 0.820 54 L CB 1.722 43.703 42.059 -0.130 0.000 1.270 54 L HN 0.452 nan 8.230 nan 0.000 0.415 55 I N 2.331 123.005 120.570 0.173 0.000 2.436 55 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 55 I C -1.107 175.120 176.117 0.183 0.000 1.010 55 I CA -0.704 60.657 61.300 0.103 0.000 1.098 55 I CB 2.109 39.847 38.000 -0.435 0.000 1.266 55 I HN 0.489 nan 8.210 nan 0.000 0.434 56 Y N 5.712 126.011 120.300 -0.001 0.000 2.383 56 Y HA 0.594 5.144 4.550 -0.000 0.000 0.344 56 Y C 0.093 175.933 175.900 -0.100 0.000 0.986 56 Y CA -0.498 57.474 58.100 -0.215 0.000 1.175 56 Y CB 1.015 39.256 38.460 -0.366 0.000 1.152 56 Y HN 0.638 nan 8.280 nan 0.000 0.511 57 A N 7.412 130.023 122.820 -0.347 0.000 2.287 57 A HA 0.714 5.034 4.320 -0.000 0.000 0.317 57 A C -1.608 175.773 177.584 -0.338 0.000 1.220 57 A CA -0.352 51.324 52.037 -0.602 0.000 0.835 57 A CB 0.107 18.412 19.000 -1.159 0.000 1.180 57 A HN 0.762 nan 8.150 nan 0.000 0.500 58 F N 0.838 121.013 119.950 0.376 0.000 2.613 58 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 58 F C 0.608 176.604 175.800 0.326 0.000 1.075 58 F CA -0.602 57.614 58.000 0.360 0.000 0.945 58 F CB 2.246 41.436 39.000 0.317 0.000 1.310 58 F HN 0.729 nan 8.300 nan 0.000 0.467 59 A N 0.730 123.802 122.820 0.420 0.000 2.286 59 A HA 0.816 5.136 4.320 -0.000 0.000 0.286 59 A C 0.111 177.725 177.584 0.050 0.000 1.097 59 A CA 0.210 52.365 52.037 0.197 0.000 0.821 59 A CB 0.494 19.493 19.000 -0.001 0.000 1.076 59 A HN 0.925 nan 8.150 nan 0.000 0.490 60 G N -0.826 107.986 108.800 0.020 0.000 3.119 60 G HA2 0.616 4.575 3.960 -0.000 0.000 0.206 60 G HA3 0.616 4.575 3.960 -0.000 0.000 0.206 60 G C -0.760 174.130 174.900 -0.016 0.000 1.313 60 G CA -0.599 44.502 45.100 0.002 0.000 1.010 60 G HN 0.785 nan 8.290 nan 0.000 0.578 61 M N -0.309 119.374 119.600 0.139 0.000 2.371 61 M HA 0.522 5.001 4.480 -0.000 0.000 0.287 61 M C -2.070 174.273 176.300 0.071 0.000 1.149 61 M CA -0.668 54.683 55.300 0.085 0.000 0.929 61 M CB 2.514 35.134 32.600 0.033 0.000 1.683 61 M HN 0.539 nan 8.290 nan 0.000 0.470 62 Q N 3.017 122.851 119.800 0.055 0.000 2.271 62 Q HA 0.420 4.760 4.340 -0.000 0.000 0.268 62 Q C -0.992 175.033 176.000 0.042 0.000 1.021 62 Q CA -0.049 55.777 55.803 0.038 0.000 0.802 62 Q CB 1.333 30.102 28.738 0.052 0.000 1.282 62 Q HN 0.778 nan 8.270 nan 0.000 0.431 63 N N 4.384 123.095 118.700 0.019 0.000 2.714 63 N HA -0.242 4.498 4.740 -0.000 0.000 0.252 63 N C -0.876 174.663 175.510 0.049 0.000 1.014 63 N CA 1.228 54.293 53.050 0.025 0.000 0.735 63 N CB -0.972 37.535 38.487 0.033 0.000 0.924 63 N HN 0.914 nan 8.380 nan 0.000 0.540 64 N N -1.821 116.904 118.700 0.042 0.000 2.753 64 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 64 N C -0.689 174.969 175.510 0.246 0.000 1.097 64 N CA 1.439 54.544 53.050 0.091 0.000 0.786 64 N CB -0.759 37.773 38.487 0.075 0.000 1.137 64 N HN 0.700 nan 8.380 nan 0.000 0.566 65 E N 0.273 120.589 120.200 0.194 0.000 2.256 65 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 65 E C 0.078 176.751 176.600 0.122 0.000 0.892 65 E CA -0.826 55.679 56.400 0.176 0.000 0.775 65 E CB 2.318 32.079 29.700 0.101 0.000 1.207 65 E HN 0.168 nan 8.360 nan 0.000 0.420 66 I N 2.278 122.835 120.570 -0.023 0.000 2.692 66 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 66 I C -0.184 175.716 176.117 -0.362 0.000 1.159 66 I CA 0.751 61.916 61.300 -0.225 0.000 1.423 66 I CB 0.409 38.096 38.000 -0.522 0.000 1.380 66 I HN 0.647 nan 8.210 nan 0.000 0.580 67 T N 1.761 116.145 114.554 -0.283 0.000 2.841 67 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 67 T C -0.110 174.628 174.700 0.063 0.000 1.166 67 T CA -0.437 61.631 62.100 -0.053 0.000 1.007 67 T CB 1.338 70.259 68.868 0.089 0.000 1.253 67 T HN 0.693 nan 8.240 nan 0.000 0.511 68 T N -0.446 114.278 114.554 0.284 0.000 2.766 68 T HA 0.471 4.821 4.350 -0.000 0.000 0.295 68 T C 1.395 176.219 174.700 0.207 0.000 1.024 68 T CA -0.042 62.222 62.100 0.273 0.000 1.018 68 T CB 0.185 69.154 68.868 0.170 0.000 1.002 68 T HN 1.029 nan 8.240 nan 0.000 0.532 69 I N -3.472 117.232 120.570 0.223 0.000 4.607 69 I HA 0.457 4.627 4.170 -0.000 0.000 0.324 69 I C 0.084 176.342 176.117 0.236 0.000 1.279 69 I CA -0.560 60.877 61.300 0.229 0.000 1.286 69 I CB 0.441 38.602 38.000 0.268 0.000 1.265 69 I HN 0.352 nan 8.210 nan 0.000 0.446 70 E N 2.287 122.624 120.200 0.229 0.000 2.214 70 E HA 0.073 4.422 4.350 -0.000 0.000 0.274 70 E C 0.284 176.981 176.600 0.162 0.000 0.977 70 E CA -0.567 55.984 56.400 0.252 0.000 0.827 70 E CB 1.140 30.992 29.700 0.252 0.000 1.130 70 E HN 0.437 nan 8.360 nan 0.000 0.394 71 W N 4.456 125.834 121.300 0.130 0.000 2.350 71 W HA -0.175 4.485 4.660 -0.000 0.000 0.289 71 W C 0.530 177.076 176.519 0.045 0.000 1.215 71 W CA 1.330 58.726 57.345 0.086 0.000 1.236 71 W CB -0.478 29.039 29.460 0.095 0.000 1.130 71 W HN 0.383 nan 8.180 nan 0.000 0.541 72 N N 0.527 118.587 118.700 -1.067 0.000 2.273 72 N HA -0.046 4.694 4.740 -0.000 0.000 0.231 72 N C 0.564 175.719 175.510 -0.592 0.000 1.134 72 N CA 0.195 52.568 53.050 -1.129 0.000 0.856 72 N CB -0.754 36.769 38.487 -1.607 0.000 1.068 72 N HN -0.082 nan 8.380 nan 0.000 0.510 73 D N 0.813 120.938 120.400 -0.459 0.000 2.123 73 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 73 D C 1.772 177.437 176.300 -1.058 0.000 0.992 73 D CA 0.830 54.461 54.000 -0.614 0.000 0.833 73 D CB 0.214 40.676 40.800 -0.563 0.000 0.954 73 D HN 0.096 nan 8.370 nan 0.000 0.455 74 V N 0.820 120.252 119.914 -0.803 0.000 2.295 74 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 74 V C 2.514 178.386 176.094 -0.370 0.000 1.049 74 V CA 1.967 63.871 62.300 -0.661 0.000 1.024 74 V CB -0.824 30.785 31.823 -0.357 0.000 0.648 74 V HN 0.226 nan 8.190 nan 0.000 0.447 75 T N 0.579 114.945 114.554 -0.314 0.000 2.720 75 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 75 T C 1.871 176.477 174.700 -0.155 0.000 1.037 75 T CA 1.631 63.607 62.100 -0.206 0.000 1.144 75 T CB -0.320 68.409 68.868 -0.231 0.000 0.864 75 T HN 0.316 nan 8.240 nan 0.000 0.444 76 L N -0.446 120.669 121.223 -0.181 0.000 2.093 76 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 76 L C 2.531 179.472 176.870 0.119 0.000 1.085 76 L CA 1.203 56.045 54.840 0.002 0.000 0.755 76 L CB -0.695 41.453 42.059 0.147 0.000 0.904 76 L HN 0.231 nan 8.230 nan 0.000 0.435 77 Y N 0.347 120.561 120.300 -0.142 0.000 2.165 77 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 77 Y C 2.794 178.591 175.900 -0.172 0.000 1.155 77 Y CA 1.274 59.224 58.100 -0.250 0.000 1.164 77 Y CB -0.985 37.252 38.460 -0.371 0.000 0.978 77 Y HN 0.273 nan 8.280 nan 0.000 0.513 78 Q N -0.334 119.483 119.800 0.029 0.000 2.084 78 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 78 Q C 2.401 178.377 176.000 -0.039 0.000 0.978 78 Q CA 1.775 57.565 55.803 -0.022 0.000 0.844 78 Q CB -0.225 28.495 28.738 -0.030 0.000 0.898 78 Q HN 0.426 nan 8.270 nan 0.000 0.426 79 A N -0.213 122.593 122.820 -0.023 0.000 1.930 79 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 79 A C 1.833 179.387 177.584 -0.049 0.000 1.175 79 A CA 1.035 53.043 52.037 -0.049 0.000 0.627 79 A CB -0.841 18.124 19.000 -0.059 0.000 0.815 79 A HN 0.588 nan 8.150 nan 0.000 0.443 80 F N 1.296 121.154 119.950 -0.153 0.000 2.051 80 F HA -0.197 4.330 4.527 -0.000 0.000 0.296 80 F C 2.088 177.776 175.800 -0.186 0.000 1.122 80 F CA 2.084 59.983 58.000 -0.169 0.000 1.201 80 F CB -0.100 38.896 39.000 -0.006 0.000 0.978 80 F HN 0.199 nan 8.300 nan 0.000 0.472 81 N N 0.496 119.122 118.700 -0.123 0.000 2.381 81 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 81 N C 1.964 177.335 175.510 -0.233 0.000 1.025 81 N CA 1.087 53.973 53.050 -0.274 0.000 0.888 81 N CB -0.988 37.280 38.487 -0.365 0.000 0.965 81 N HN 0.466 nan 8.380 nan 0.000 0.438 82 G N 1.061 109.755 108.800 -0.178 0.000 2.470 82 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.220 82 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.220 82 G C 1.588 176.384 174.900 -0.173 0.000 1.121 82 G CA 0.147 45.156 45.100 -0.152 0.000 0.766 82 G HN 0.253 nan 8.290 nan 0.000 0.553 83 L N -0.206 120.878 121.223 -0.232 0.000 2.187 83 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 83 L C 2.779 179.521 176.870 -0.215 0.000 1.100 83 L CA 1.080 55.774 54.840 -0.243 0.000 0.765 83 L CB -0.220 41.634 42.059 -0.341 0.000 0.904 83 L HN 0.192 nan 8.230 nan 0.000 0.437 84 K N -0.155 120.114 120.400 -0.219 0.000 2.280 84 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 84 K C 1.462 177.980 176.600 -0.136 0.000 1.047 84 K CA 0.718 56.897 56.287 -0.179 0.000 0.942 84 K CB -0.184 32.211 32.500 -0.175 0.000 0.739 84 K HN 0.317 nan 8.250 nan 0.000 0.457 85 N N 1.054 119.677 118.700 -0.128 0.000 2.573 85 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 85 N C 0.753 176.207 175.510 -0.092 0.000 1.107 85 N CA 0.960 53.949 53.050 -0.101 0.000 0.918 85 N CB 0.250 38.681 38.487 -0.093 0.000 0.966 85 N HN 0.261 nan 8.380 nan 0.000 0.448 86 K N -0.718 119.620 120.400 -0.105 0.000 2.380 86 K HA 0.135 4.454 4.320 -0.000 0.000 0.198 86 K C -0.079 176.466 176.600 -0.092 0.000 1.070 86 K CA -0.088 56.143 56.287 -0.093 0.000 1.040 86 K CB 0.641 33.083 32.500 -0.098 0.000 0.903 86 K HN -0.068 nan 8.250 nan 0.000 0.549 87 N N 0.445 119.082 118.700 -0.106 0.000 2.594 87 N HA 0.006 4.746 4.740 -0.000 0.000 0.280 87 N C 0.187 175.635 175.510 -0.104 0.000 1.156 87 N CA -0.148 52.841 53.050 -0.102 0.000 0.831 87 N CB 1.503 39.919 38.487 -0.118 0.000 1.379 87 N HN -0.050 nan 8.380 nan 0.000 0.536 88 S N 2.305 117.955 115.700 -0.084 0.000 2.469 88 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 88 S C 0.978 175.528 174.600 -0.082 0.000 0.998 88 S CA 0.850 59.003 58.200 -0.077 0.000 0.957 88 S CB -0.014 63.150 63.200 -0.059 0.000 0.764 88 S HN 0.629 nan 8.310 nan 0.000 0.514 89 Q N -0.029 119.717 119.800 -0.089 0.000 2.396 89 Q HA 0.348 4.687 4.340 -0.000 0.000 0.209 89 Q C 0.236 176.150 176.000 -0.144 0.000 0.906 89 Q CA -0.231 55.515 55.803 -0.094 0.000 0.927 89 Q CB -0.126 28.568 28.738 -0.073 0.000 1.069 89 Q HN 0.504 nan 8.270 nan 0.000 0.523 90 L N 2.440 123.566 121.223 -0.161 0.000 2.490 90 L HA 0.018 4.358 4.340 -0.000 0.000 0.274 90 L C -0.368 176.361 176.870 -0.234 0.000 1.201 90 L CA 0.769 55.479 54.840 -0.217 0.000 0.869 90 L CB 0.340 42.274 42.059 -0.208 0.000 1.123 90 L HN -0.234 nan 8.230 nan 0.000 0.484 91 K N 2.877 123.083 120.400 -0.323 0.000 2.318 91 K HA 0.619 4.939 4.320 -0.000 0.000 0.249 91 K C -0.613 175.917 176.600 -0.117 0.000 0.942 91 K CA -0.536 55.613 56.287 -0.230 0.000 0.808 91 K CB 1.925 34.258 32.500 -0.278 0.000 1.189 91 K HN 0.740 nan 8.250 nan 0.000 0.428 92 T N -0.685 113.886 114.554 0.029 0.000 2.893 92 T HA 0.775 5.124 4.350 -0.000 0.000 0.291 92 T C -0.419 174.510 174.700 0.381 0.000 1.028 92 T CA -0.824 61.401 62.100 0.209 0.000 0.995 92 T CB 1.022 70.009 68.868 0.198 0.000 1.051 92 T HN 0.218 nan 8.240 nan 0.000 0.470 93 L N 1.660 123.146 121.223 0.440 0.000 2.350 93 L HA 0.739 5.079 4.340 -0.000 0.000 0.260 93 L C -1.057 175.892 176.870 0.132 0.000 1.015 93 L CA -1.069 53.949 54.840 0.298 0.000 0.821 93 L CB 1.989 44.188 42.059 0.232 0.000 1.370 93 L HN 0.695 nan 8.230 nan 0.000 0.416 94 L N 1.726 122.795 121.223 -0.257 0.000 2.305 94 L HA 0.866 5.206 4.340 -0.000 0.000 0.284 94 L C -0.270 176.571 176.870 -0.050 0.000 1.013 94 L CA -0.363 54.196 54.840 -0.468 0.000 0.819 94 L CB 1.190 42.563 42.059 -1.142 0.000 1.227 94 L HN 0.691 nan 8.230 nan 0.000 0.417 95 A N 6.272 129.196 122.820 0.174 0.000 2.328 95 A HA 0.533 4.853 4.320 -0.000 0.000 0.284 95 A C -0.433 177.407 177.584 0.426 0.000 1.160 95 A CA -0.407 51.868 52.037 0.397 0.000 0.818 95 A CB 0.213 19.606 19.000 0.654 0.000 1.087 95 A HN 0.816 nan 8.150 nan 0.000 0.504 96 I N 2.803 123.562 120.570 0.314 0.000 2.377 96 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 96 I C 0.744 176.915 176.117 0.090 0.000 0.987 96 I CA 1.142 62.542 61.300 0.167 0.000 1.185 96 I CB 1.182 39.253 38.000 0.119 0.000 1.341 96 I HN 1.129 nan 8.210 nan 0.000 0.455 97 G N 4.572 113.125 108.800 -0.412 0.000 2.893 97 G HA2 0.269 4.229 3.960 -0.000 0.000 0.222 97 G HA3 0.269 4.229 3.960 -0.000 0.000 0.222 97 G C 0.211 174.564 174.900 -0.912 0.000 1.345 97 G CA -0.179 44.508 45.100 -0.690 0.000 1.129 97 G HN 1.885 nan 8.290 nan 0.000 0.560 98 G N -2.097 106.274 108.800 -0.715 0.000 2.612 98 G HA2 0.156 4.116 3.960 -0.000 0.000 0.686 98 G HA3 0.156 4.116 3.960 -0.000 0.000 0.686 98 G C 0.657 175.436 174.900 -0.201 0.000 1.274 98 G CA 0.464 45.076 45.100 -0.814 0.000 0.849 98 G HN 1.973 nan 8.290 nan 0.000 0.595 99 W N 0.726 121.878 121.300 -0.246 0.000 2.317 99 W HA -0.166 4.494 4.660 -0.000 0.000 0.318 99 W C 1.880 178.321 176.519 -0.129 0.000 1.227 99 W CA 2.247 59.481 57.345 -0.185 0.000 1.269 99 W CB -0.153 29.215 29.460 -0.153 0.000 1.155 99 W HN 0.573 nan 8.180 nan 0.000 0.484 100 N N 0.286 118.979 118.700 -0.012 0.000 2.459 100 N HA -0.146 4.593 4.740 -0.000 0.000 0.181 100 N C 1.350 176.787 175.510 -0.120 0.000 1.046 100 N CA 1.089 54.081 53.050 -0.096 0.000 0.904 100 N CB -1.123 37.355 38.487 -0.015 0.000 0.964 100 N HN 0.170 nan 8.380 nan 0.000 0.444 101 F N 0.977 120.779 119.950 -0.247 0.000 2.325 101 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 101 F C 1.603 177.265 175.800 -0.230 0.000 1.090 101 F CA 0.873 58.741 58.000 -0.220 0.000 1.392 101 F CB -0.264 38.610 39.000 -0.209 0.000 1.053 101 F HN 0.122 nan 8.300 nan 0.000 0.521 102 G N -0.160 108.520 108.800 -0.200 0.000 2.601 102 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.252 102 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.252 102 G C 0.653 175.498 174.900 -0.092 0.000 1.294 102 G CA 0.549 45.487 45.100 -0.270 0.000 0.912 102 G HN 0.742 nan 8.290 nan 0.000 0.574 103 T N -3.175 111.306 114.554 -0.121 0.000 2.955 103 T HA 0.597 4.946 4.350 -0.000 0.000 0.251 103 T C 2.515 177.125 174.700 -0.151 0.000 1.002 103 T CA 1.580 63.673 62.100 -0.012 0.000 0.970 103 T CB 0.103 69.079 68.868 0.180 0.000 1.091 103 T HN 2.013 nan 8.240 nan 0.000 0.495 104 A N 3.280 125.963 122.820 -0.228 0.000 1.884 104 A HA 0.020 4.339 4.320 -0.000 0.000 0.219 104 A C 0.248 177.665 177.584 -0.280 0.000 1.197 104 A CA 1.766 53.665 52.037 -0.229 0.000 0.637 104 A CB -1.767 17.089 19.000 -0.240 0.000 0.827 104 A HN 0.510 nan 8.150 nan 0.000 0.450 105 P HA -0.069 nan 4.420 nan 0.000 0.218 105 P C 0.996 178.026 177.300 -0.450 0.000 1.149 105 P CA 0.818 63.679 63.100 -0.400 0.000 0.817 105 P CB -0.151 31.273 31.700 -0.460 0.000 0.785 106 F N -0.292 119.355 119.950 -0.505 0.000 2.113 106 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 106 F C 2.391 177.746 175.800 -0.741 0.000 1.103 106 F CA 1.544 58.978 58.000 -0.942 0.000 1.248 106 F CB -1.769 35.959 39.000 -2.120 0.000 0.999 106 F HN -0.125 nan 8.300 nan 0.000 0.475 107 T N -0.048 114.332 114.554 -0.290 0.000 2.684 107 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 107 T C 2.275 176.943 174.700 -0.053 0.000 1.036 107 T CA 1.533 63.610 62.100 -0.038 0.000 1.148 107 T CB -0.742 68.145 68.868 0.032 0.000 0.863 107 T HN 0.291 nan 8.240 nan 0.000 0.436 108 A N 1.587 124.343 122.820 -0.108 0.000 1.933 108 A HA -0.026 4.293 4.320 -0.000 0.000 0.218 108 A C 2.294 179.831 177.584 -0.078 0.000 1.175 108 A CA 1.516 53.503 52.037 -0.084 0.000 0.628 108 A CB -0.633 18.305 19.000 -0.104 0.000 0.814 108 A HN 0.411 nan 8.150 nan 0.000 0.444 109 M N 0.728 120.247 119.600 -0.135 0.000 2.132 109 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 109 M C 1.998 178.268 176.300 -0.050 0.000 1.065 109 M CA 2.367 57.592 55.300 -0.126 0.000 1.122 109 M CB -0.544 31.881 32.600 -0.291 0.000 1.365 109 M HN 0.457 nan 8.290 nan 0.000 0.411 110 V N -1.271 118.631 119.914 -0.020 0.000 3.306 110 V HA -0.018 4.101 4.120 -0.000 0.000 0.264 110 V C 2.210 178.339 176.094 0.059 0.000 1.149 110 V CA 1.352 63.688 62.300 0.061 0.000 1.143 110 V CB -1.510 30.421 31.823 0.181 0.000 0.767 110 V HN 0.590 nan 8.190 nan 0.000 0.476 111 S N 1.590 117.313 115.700 0.038 0.000 2.419 111 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 111 S C 1.139 175.759 174.600 0.033 0.000 1.016 111 S CA 1.013 59.236 58.200 0.038 0.000 0.974 111 S CB -0.930 62.283 63.200 0.021 0.000 0.786 111 S HN 1.054 nan 8.310 nan 0.000 0.492 112 T N -2.787 111.784 114.554 0.029 0.000 2.900 112 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 112 T C -2.816 171.904 174.700 0.034 0.000 1.044 112 T CA -1.913 60.204 62.100 0.029 0.000 0.995 112 T CB 1.985 70.867 68.868 0.024 0.000 1.072 112 T HN -0.189 nan 8.240 nan 0.000 0.473 113 P HA -0.015 nan 4.420 nan 0.000 0.218 113 P C 1.043 178.368 177.300 0.041 0.000 1.149 113 P CA 0.984 64.104 63.100 0.033 0.000 0.817 113 P CB 0.147 31.862 31.700 0.025 0.000 0.785 114 E N -0.600 119.623 120.200 0.038 0.000 2.077 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 114 E C 1.844 178.478 176.600 0.057 0.000 0.989 114 E CA 1.082 57.508 56.400 0.043 0.000 0.800 114 E CB -0.858 28.862 29.700 0.034 0.000 0.746 114 E HN 0.215 nan 8.360 nan 0.000 0.452 115 N N 0.446 119.179 118.700 0.054 0.000 2.166 115 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 115 N C 1.554 177.130 175.510 0.111 0.000 1.019 115 N CA 0.916 54.005 53.050 0.065 0.000 0.856 115 N CB -0.097 38.410 38.487 0.033 0.000 0.993 115 N HN 0.124 nan 8.380 nan 0.000 0.426 116 R N 0.290 120.852 120.500 0.103 0.000 2.081 116 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 116 R C 2.083 178.491 176.300 0.181 0.000 1.131 116 R CA 1.125 57.318 56.100 0.154 0.000 0.960 116 R CB -0.260 30.100 30.300 0.100 0.000 0.856 116 R HN 0.216 nan 8.270 nan 0.000 0.436 117 Q N 0.625 120.494 119.800 0.115 0.000 2.050 117 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 117 Q C 1.837 177.901 176.000 0.108 0.000 0.980 117 Q CA 2.272 58.132 55.803 0.095 0.000 0.840 117 Q CB -0.428 28.348 28.738 0.063 0.000 0.898 117 Q HN 0.185 nan 8.270 nan 0.000 0.424 118 T N 0.423 115.046 114.554 0.116 0.000 2.665 118 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 118 T C 1.322 176.115 174.700 0.154 0.000 1.035 118 T CA 1.450 63.620 62.100 0.116 0.000 1.151 118 T CB -0.583 68.350 68.868 0.108 0.000 0.862 118 T HN 0.375 nan 8.240 nan 0.000 0.438 119 F N 1.420 121.401 119.950 0.052 0.000 2.075 119 F HA -0.012 4.514 4.527 -0.000 0.000 0.297 119 F C 2.016 177.866 175.800 0.083 0.000 1.113 119 F CA 0.887 58.925 58.000 0.063 0.000 1.218 119 F CB -0.516 38.534 39.000 0.083 0.000 0.984 119 F HN 0.085 nan 8.300 nan 0.000 0.472 120 I N -0.383 120.226 120.570 0.065 0.000 2.163 120 I HA -0.354 3.815 4.170 -0.000 0.000 0.243 120 I C 2.270 178.369 176.117 -0.030 0.000 1.085 120 I CA 1.863 63.145 61.300 -0.029 0.000 1.347 120 I CB -0.967 37.066 38.000 0.055 0.000 1.044 120 I HN 0.141 nan 8.210 nan 0.000 0.408 121 T N 0.287 114.852 114.554 0.017 0.000 2.665 121 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 121 T C 2.092 176.800 174.700 0.013 0.000 1.035 121 T CA 2.034 64.153 62.100 0.032 0.000 1.151 121 T CB -0.433 68.461 68.868 0.044 0.000 0.862 121 T HN 0.581 nan 8.240 nan 0.000 0.438 122 S N 1.072 116.755 115.700 -0.029 0.000 2.382 122 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 122 S C 2.170 176.744 174.600 -0.044 0.000 1.027 122 S CA 1.076 59.263 58.200 -0.021 0.000 0.991 122 S CB -0.870 62.310 63.200 -0.034 0.000 0.823 122 S HN 0.307 nan 8.310 nan 0.000 0.469 123 V N 2.216 122.006 119.914 -0.207 0.000 2.307 123 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 123 V C 2.507 178.646 176.094 0.075 0.000 1.045 123 V CA 1.876 64.084 62.300 -0.152 0.000 1.024 123 V CB -0.761 30.871 31.823 -0.319 0.000 0.651 123 V HN 0.499 nan 8.190 nan 0.000 0.449 124 I N -0.103 120.539 120.570 0.119 0.000 2.163 124 I HA -0.321 3.848 4.170 -0.000 0.000 0.243 124 I C 2.598 178.751 176.117 0.061 0.000 1.085 124 I CA 2.053 63.424 61.300 0.118 0.000 1.347 124 I CB -0.461 37.625 38.000 0.143 0.000 1.044 124 I HN 0.282 nan 8.210 nan 0.000 0.408 125 K N 0.703 121.142 120.400 0.066 0.000 2.026 125 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 125 K C 2.255 178.880 176.600 0.041 0.000 1.048 125 K CA 1.738 58.049 56.287 0.040 0.000 0.929 125 K CB -0.229 32.301 32.500 0.050 0.000 0.713 125 K HN 0.108 nan 8.250 nan 0.000 0.439 126 F N 1.491 121.425 119.950 -0.026 0.000 2.075 126 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 126 F C 1.848 177.691 175.800 0.072 0.000 1.113 126 F CA 1.411 59.434 58.000 0.039 0.000 1.218 126 F CB -0.068 38.981 39.000 0.082 0.000 0.984 126 F HN -0.025 nan 8.300 nan 0.000 0.472 127 L N -0.497 120.887 121.223 0.268 0.000 2.046 127 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 127 L C 2.644 179.561 176.870 0.078 0.000 1.077 127 L CA 0.962 55.931 54.840 0.216 0.000 0.747 127 L CB -0.696 41.422 42.059 0.099 0.000 0.896 127 L HN 0.036 nan 8.230 nan 0.000 0.432 128 R N 0.072 120.563 120.500 -0.016 0.000 2.075 128 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 128 R C 2.103 178.317 176.300 -0.143 0.000 1.126 128 R CA 1.226 57.282 56.100 -0.074 0.000 0.963 128 R CB -0.719 29.538 30.300 -0.072 0.000 0.858 128 R HN 0.480 nan 8.270 nan 0.000 0.435 129 Q N -0.432 119.219 119.800 -0.250 0.000 2.084 129 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 129 Q C 0.760 176.456 176.000 -0.507 0.000 0.978 129 Q CA 1.622 57.141 55.803 -0.474 0.000 0.844 129 Q CB 0.036 28.298 28.738 -0.794 0.000 0.898 129 Q HN 0.347 nan 8.270 nan 0.000 0.426 130 Y N 0.014 120.211 120.300 -0.172 0.000 2.457 130 Y HA 0.244 4.794 4.550 -0.000 0.000 0.263 130 Y C -0.266 175.439 175.900 -0.325 0.000 1.164 130 Y CA 0.284 58.254 58.100 -0.216 0.000 1.274 130 Y CB 0.596 38.915 38.460 -0.235 0.000 1.097 130 Y HN 0.150 nan 8.280 nan 0.000 0.523 131 E N -0.991 119.132 120.200 -0.129 0.000 2.468 131 E HA -0.207 4.143 4.350 -0.000 0.000 0.264 131 E C -0.967 175.481 176.600 -0.253 0.000 1.069 131 E CA -0.056 56.239 56.400 -0.174 0.000 0.768 131 E CB -1.916 27.679 29.700 -0.176 0.000 1.332 131 E HN 0.220 nan 8.360 nan 0.000 0.398 132 F N 0.199 120.121 119.950 -0.047 0.000 2.379 132 F HA 0.205 4.731 4.527 -0.000 0.000 0.332 132 F C 1.703 177.479 175.800 -0.040 0.000 1.096 132 F CA -0.457 57.529 58.000 -0.024 0.000 1.105 132 F CB 0.718 39.702 39.000 -0.026 0.000 1.189 132 F HN -0.105 nan 8.300 nan 0.000 0.515 133 D N 1.126 121.647 120.400 0.201 0.000 2.339 133 D HA 0.254 4.894 4.640 -0.000 0.000 0.217 133 D C 0.747 177.091 176.300 0.072 0.000 1.050 133 D CA 0.474 54.525 54.000 0.086 0.000 0.856 133 D CB 0.626 41.467 40.800 0.069 0.000 0.922 133 D HN 0.665 nan 8.370 nan 0.000 0.518 134 G N 0.353 109.223 108.800 0.117 0.000 2.322 134 G HA2 0.366 4.325 3.960 -0.000 0.000 0.295 134 G HA3 0.366 4.325 3.960 -0.000 0.000 0.295 134 G C -2.295 172.669 174.900 0.107 0.000 1.369 134 G CA -0.832 44.320 45.100 0.088 0.000 0.821 134 G HN 0.053 nan 8.290 nan 0.000 0.536 135 L N 0.392 121.717 121.223 0.170 0.000 2.341 135 L HA 0.787 5.127 4.340 -0.000 0.000 0.278 135 L C -1.224 175.712 176.870 0.110 0.000 1.005 135 L CA -0.625 54.255 54.840 0.068 0.000 0.818 135 L CB 2.071 44.123 42.059 -0.010 0.000 1.259 135 L HN 0.546 nan 8.230 nan 0.000 0.418 136 D N 3.692 124.175 120.400 0.140 0.000 2.392 136 D HA 0.278 4.918 4.640 -0.000 0.000 0.228 136 D C -0.983 175.496 176.300 0.298 0.000 1.074 136 D CA -0.016 54.171 54.000 0.311 0.000 0.838 136 D CB 0.400 41.459 40.800 0.432 0.000 1.067 136 D HN 0.281 nan 8.370 nan 0.000 0.511 137 F N 2.432 122.634 119.950 0.420 0.000 2.504 137 F HA 0.150 4.677 4.527 -0.000 0.000 0.369 137 F C 1.093 177.113 175.800 0.366 0.000 1.082 137 F CA -0.032 58.221 58.000 0.421 0.000 1.216 137 F CB 0.840 40.150 39.000 0.516 0.000 1.108 137 F HN 0.294 nan 8.300 nan 0.000 0.554 138 D N 4.623 125.309 120.400 0.477 0.000 2.749 138 D HA 0.021 4.661 4.640 -0.000 0.000 0.338 138 D C -1.242 175.131 176.300 0.122 0.000 1.236 138 D CA -0.356 53.830 54.000 0.311 0.000 0.845 138 D CB -0.037 40.972 40.800 0.348 0.000 1.080 138 D HN 0.364 nan 8.370 nan 0.000 0.497 139 W N 2.395 123.487 121.300 -0.347 0.000 2.388 139 W HA 0.342 5.002 4.660 -0.000 0.000 0.308 139 W C -0.681 175.561 176.519 -0.461 0.000 1.263 139 W CA -0.740 56.137 57.345 -0.781 0.000 1.286 139 W CB 0.263 28.885 29.460 -1.397 0.000 1.294 139 W HN 0.162 nan 8.180 nan 0.000 0.493 140 E N 6.886 127.065 120.200 -0.035 0.000 2.256 140 E HA 0.222 4.572 4.350 -0.000 0.000 0.243 140 E C -1.439 174.843 176.600 -0.529 0.000 0.925 140 E CA -0.380 55.574 56.400 -0.743 0.000 0.748 140 E CB 0.870 30.081 29.700 -0.816 0.000 1.206 140 E HN 0.307 nan 8.360 nan 0.000 0.428 141 Y N 0.357 120.640 120.300 -0.028 0.000 2.588 141 Y HA 0.337 4.886 4.550 -0.000 0.000 0.343 141 Y C -2.449 173.003 175.900 -0.748 0.000 1.065 141 Y CA -2.977 54.906 58.100 -0.362 0.000 1.038 141 Y CB 1.274 39.559 38.460 -0.292 0.000 1.297 141 Y HN 0.281 nan 8.280 nan 0.000 0.467 142 P HA 0.115 nan 4.420 nan 0.000 0.265 142 P C 0.685 177.635 177.300 -0.584 0.000 1.193 142 P CA 1.655 63.980 63.100 -1.292 0.000 0.765 142 P CB 0.515 31.274 31.700 -1.569 0.000 0.823 143 G N 1.469 110.088 108.800 -0.302 0.000 2.184 143 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.264 143 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.264 143 G C 0.221 175.049 174.900 -0.120 0.000 0.975 143 G CA 0.516 45.505 45.100 -0.185 0.000 0.642 143 G HN 0.886 nan 8.290 nan 0.000 0.536 144 S N -2.140 113.511 115.700 -0.082 0.000 2.685 144 S HA 0.743 5.212 4.470 -0.000 0.000 0.282 144 S C 0.334 174.940 174.600 0.009 0.000 1.159 144 S CA 0.134 58.321 58.200 -0.022 0.000 0.833 144 S CB 1.380 64.579 63.200 -0.002 0.000 1.151 144 S HN 1.098 nan 8.310 nan 0.000 0.485 145 R N 0.260 120.752 120.500 -0.013 0.000 3.416 145 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 145 R C 1.158 177.419 176.300 -0.064 0.000 1.053 145 R CA 0.726 56.782 56.100 -0.073 0.000 0.705 145 R CB -2.343 27.859 30.300 -0.164 0.000 1.124 145 R HN 1.926 nan 8.270 nan 0.000 0.444 146 G N -1.173 107.604 108.800 -0.038 0.000 2.234 146 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.235 146 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.235 146 G C 0.074 174.978 174.900 0.007 0.000 0.997 146 G CA 0.163 45.244 45.100 -0.031 0.000 0.623 146 G HN 0.625 nan 8.290 nan 0.000 0.514 147 S N 3.467 119.197 115.700 0.050 0.000 2.481 147 S HA 0.562 5.032 4.470 -0.000 0.000 0.276 147 S C -1.358 173.269 174.600 0.045 0.000 1.247 147 S CA -0.430 57.837 58.200 0.112 0.000 1.053 147 S CB 1.124 64.466 63.200 0.237 0.000 0.925 147 S HN 0.417 nan 8.310 nan 0.000 0.491 148 P HA 0.277 nan 4.420 nan 0.000 0.274 148 P C -2.288 175.014 177.300 0.003 0.000 1.246 148 P CA -1.568 61.543 63.100 0.018 0.000 0.795 148 P CB -0.076 31.640 31.700 0.026 0.000 1.006 149 P HA -0.181 nan 4.420 nan 0.000 0.218 149 P C 1.720 179.014 177.300 -0.010 0.000 1.148 149 P CA 1.636 64.720 63.100 -0.026 0.000 0.822 149 P CB -0.270 31.417 31.700 -0.022 0.000 0.784 150 Q N -0.411 119.401 119.800 0.019 0.000 2.364 150 Q HA -0.180 4.160 4.340 -0.000 0.000 0.209 150 Q C 0.843 176.884 176.000 0.068 0.000 0.977 150 Q CA 1.520 57.355 55.803 0.052 0.000 0.885 150 Q CB -1.150 27.624 28.738 0.060 0.000 0.941 150 Q HN 0.228 nan 8.270 nan 0.000 0.464 151 D N 1.626 122.052 120.400 0.044 0.000 2.264 151 D HA -0.096 4.543 4.640 -0.000 0.000 0.208 151 D C 1.691 177.928 176.300 -0.106 0.000 0.966 151 D CA 1.045 55.068 54.000 0.039 0.000 0.864 151 D CB -0.063 40.794 40.800 0.095 0.000 0.933 151 D HN 0.431 nan 8.370 nan 0.000 0.499 152 K N -0.108 120.223 120.400 -0.114 0.000 2.009 152 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 152 K C 2.104 178.721 176.600 0.029 0.000 1.049 152 K CA 1.422 57.638 56.287 -0.119 0.000 0.929 152 K CB -0.111 32.331 32.500 -0.097 0.000 0.714 152 K HN 0.139 nan 8.250 nan 0.000 0.440 153 H N 0.316 119.375 119.070 -0.018 0.000 2.363 153 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 153 H C 1.875 177.219 175.328 0.026 0.000 1.074 153 H CA 1.577 57.631 56.048 0.009 0.000 1.354 153 H CB -0.119 29.645 29.762 0.004 0.000 1.397 153 H HN 0.162 nan 8.280 nan 0.000 0.516 154 L N -0.736 120.454 121.223 -0.055 0.000 2.131 154 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 154 L C 2.074 178.939 176.870 -0.008 0.000 1.092 154 L CA 0.947 55.748 54.840 -0.064 0.000 0.759 154 L CB -0.477 41.630 42.059 0.081 0.000 0.903 154 L HN 0.280 nan 8.230 nan 0.000 0.435 155 F N 0.955 120.810 119.950 -0.158 0.000 2.134 155 F HA -0.227 4.299 4.527 -0.000 0.000 0.299 155 F C 2.468 178.165 175.800 -0.172 0.000 1.097 155 F CA 1.988 59.873 58.000 -0.190 0.000 1.264 155 F CB -0.611 38.149 39.000 -0.401 0.000 1.001 155 F HN -0.037 nan 8.300 nan 0.000 0.479 156 T N 0.157 114.569 114.554 -0.237 0.000 2.684 156 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 156 T C 2.240 176.742 174.700 -0.330 0.000 1.036 156 T CA 1.776 63.717 62.100 -0.265 0.000 1.148 156 T CB -0.849 67.963 68.868 -0.093 0.000 0.863 156 T HN 0.139 nan 8.240 nan 0.000 0.436 157 V N 1.590 121.284 119.914 -0.367 0.000 2.287 157 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 157 V C 2.419 178.366 176.094 -0.245 0.000 1.053 157 V CA 1.571 63.683 62.300 -0.313 0.000 1.027 157 V CB -0.773 30.865 31.823 -0.309 0.000 0.646 157 V HN 0.339 nan 8.190 nan 0.000 0.447 158 L N 0.005 121.103 121.223 -0.209 0.000 2.012 158 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 158 L C 2.342 179.086 176.870 -0.211 0.000 1.073 158 L CA 2.011 56.765 54.840 -0.144 0.000 0.748 158 L CB -0.552 41.452 42.059 -0.091 0.000 0.891 158 L HN 0.124 nan 8.230 nan 0.000 0.431 159 V N -0.346 119.326 119.914 -0.403 0.000 2.358 159 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 159 V C 2.590 178.539 176.094 -0.243 0.000 1.047 159 V CA 2.034 64.143 62.300 -0.318 0.000 1.035 159 V CB -0.687 30.856 31.823 -0.468 0.000 0.658 159 V HN 0.679 nan 8.190 nan 0.000 0.452 160 Q N 0.054 119.611 119.800 -0.404 0.000 2.050 160 Q HA -0.266 4.073 4.340 -0.000 0.000 0.202 160 Q C 2.233 177.997 176.000 -0.393 0.000 0.980 160 Q CA 2.214 57.601 55.803 -0.693 0.000 0.840 160 Q CB -0.127 28.007 28.738 -1.006 0.000 0.898 160 Q HN 0.722 nan 8.270 nan 0.000 0.424 161 E N 0.180 120.221 120.200 -0.266 0.000 2.110 161 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 161 E C 1.982 178.491 176.600 -0.151 0.000 0.988 161 E CA 1.417 57.721 56.400 -0.159 0.000 0.804 161 E CB -0.169 29.475 29.700 -0.094 0.000 0.745 161 E HN 0.461 nan 8.360 nan 0.000 0.458 162 M N 0.748 120.242 119.600 -0.177 0.000 2.099 162 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 162 M C 2.332 178.320 176.300 -0.521 0.000 1.067 162 M CA 1.460 56.545 55.300 -0.358 0.000 1.124 162 M CB 0.097 32.541 32.600 -0.260 0.000 1.353 162 M HN -0.133 nan 8.290 nan 0.000 0.410 163 R N 0.730 121.074 120.500 -0.260 0.000 2.083 163 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 163 R C 1.696 178.003 176.300 0.011 0.000 1.137 163 R CA 2.451 58.513 56.100 -0.063 0.000 0.951 163 R CB -0.691 29.654 30.300 0.074 0.000 0.851 163 R HN 0.574 nan 8.270 nan 0.000 0.434 164 E N -0.510 119.666 120.200 -0.040 0.000 2.106 164 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 164 E C 1.949 178.573 176.600 0.039 0.000 0.984 164 E CA 1.010 57.416 56.400 0.009 0.000 0.806 164 E CB -0.178 29.503 29.700 -0.032 0.000 0.750 164 E HN 0.491 nan 8.360 nan 0.000 0.458 165 A N 1.261 124.084 122.820 0.004 0.000 1.902 165 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 165 A C 1.874 179.596 177.584 0.229 0.000 1.181 165 A CA 1.135 53.214 52.037 0.070 0.000 0.623 165 A CB -0.623 18.390 19.000 0.021 0.000 0.818 165 A HN 0.148 nan 8.150 nan 0.000 0.443 166 F N 0.387 120.365 119.950 0.046 0.000 2.134 166 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 166 F C 2.390 178.216 175.800 0.043 0.000 1.097 166 F CA 1.195 59.223 58.000 0.047 0.000 1.264 166 F CB -1.226 37.811 39.000 0.062 0.000 1.001 166 F HN 0.398 nan 8.300 nan 0.000 0.479 167 E N -0.393 119.952 120.200 0.242 0.000 2.058 167 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 167 E C 2.227 178.890 176.600 0.106 0.000 0.997 167 E CA 1.218 57.705 56.400 0.144 0.000 0.801 167 E CB -0.169 29.601 29.700 0.115 0.000 0.746 167 E HN 0.371 nan 8.360 nan 0.000 0.450 168 Q N 0.456 120.318 119.800 0.103 0.000 2.079 168 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 168 Q C 2.110 178.153 176.000 0.072 0.000 0.974 168 Q CA 0.910 56.758 55.803 0.075 0.000 0.840 168 Q CB -0.202 28.575 28.738 0.065 0.000 0.898 168 Q HN 0.317 nan 8.270 nan 0.000 0.430 169 E N 0.729 120.987 120.200 0.095 0.000 2.077 169 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 169 E C 1.819 178.443 176.600 0.041 0.000 0.989 169 E CA 1.059 57.501 56.400 0.071 0.000 0.800 169 E CB 0.092 29.847 29.700 0.093 0.000 0.746 169 E HN 0.234 nan 8.360 nan 0.000 0.452 170 A N 1.515 124.362 122.820 0.045 0.000 1.908 170 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 170 A C 2.147 179.743 177.584 0.020 0.000 1.181 170 A CA 1.852 53.902 52.037 0.022 0.000 0.627 170 A CB -0.364 18.655 19.000 0.032 0.000 0.818 170 A HN 0.181 nan 8.150 nan 0.000 0.445 171 K N -0.477 119.941 120.400 0.030 0.000 2.167 171 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 171 K C 2.368 178.979 176.600 0.018 0.000 1.052 171 K CA 1.266 57.568 56.287 0.024 0.000 0.956 171 K CB -0.146 32.371 32.500 0.028 0.000 0.735 171 K HN 0.867 nan 8.250 nan 0.000 0.451 172 Q N 1.111 120.923 119.800 0.021 0.000 2.172 172 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 172 Q C 1.831 177.836 176.000 0.009 0.000 0.964 172 Q CA 1.348 57.161 55.803 0.017 0.000 0.855 172 Q CB -0.347 28.404 28.738 0.021 0.000 0.918 172 Q HN 0.509 nan 8.270 nan 0.000 0.444 173 I N -3.271 117.302 120.570 0.005 0.000 4.018 173 I HA 0.307 4.477 4.170 -0.000 0.000 0.337 173 I C -0.069 176.044 176.117 -0.007 0.000 1.327 173 I CA -0.175 61.123 61.300 -0.004 0.000 1.100 173 I CB 0.216 38.209 38.000 -0.011 0.000 1.025 173 I HN 0.043 nan 8.210 nan 0.000 0.396 174 N N 2.730 121.429 118.700 -0.002 0.000 2.738 174 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 174 N C -1.006 174.499 175.510 -0.009 0.000 1.047 174 N CA 0.902 53.950 53.050 -0.003 0.000 0.707 174 N CB -0.771 37.714 38.487 -0.004 0.000 0.937 174 N HN 0.669 nan 8.380 nan 0.000 0.545 175 K N -0.274 120.119 120.400 -0.011 0.000 2.444 175 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 175 K C -2.542 174.049 176.600 -0.015 0.000 0.993 175 K CA -1.927 54.349 56.287 -0.018 0.000 0.847 175 K CB 1.335 33.817 32.500 -0.030 0.000 1.340 175 K HN -0.060 nan 8.250 nan 0.000 0.446 176 P HA -0.036 nan 4.420 nan 0.000 0.265 176 P C -0.685 176.604 177.300 -0.018 0.000 1.187 176 P CA 0.060 63.156 63.100 -0.008 0.000 0.766 176 P CB 0.438 32.133 31.700 -0.008 0.000 0.820 177 R N 3.303 123.803 120.500 0.001 0.000 2.570 177 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 177 R C -0.166 176.103 176.300 -0.052 0.000 1.039 177 R CA -0.320 55.778 56.100 -0.003 0.000 1.065 177 R CB -0.126 30.209 30.300 0.059 0.000 0.964 177 R HN 0.428 nan 8.270 nan 0.000 0.428 178 L N 5.149 126.243 121.223 -0.215 0.000 2.485 178 L HA 0.065 4.405 4.340 -0.000 0.000 0.275 178 L C 0.697 177.502 176.870 -0.108 0.000 1.207 178 L CA 0.410 55.020 54.840 -0.383 0.000 0.855 178 L CB 0.560 41.938 42.059 -1.135 0.000 1.114 178 L HN 0.612 nan 8.230 nan 0.000 0.485 179 M N 2.924 122.558 119.600 0.056 0.000 2.288 179 M HA 0.353 4.833 4.480 -0.000 0.000 0.334 179 M C -0.495 176.051 176.300 0.409 0.000 1.150 179 M CA -0.249 55.198 55.300 0.245 0.000 1.118 179 M CB 1.831 34.589 32.600 0.264 0.000 1.501 179 M HN 0.333 nan 8.290 nan 0.000 0.462 180 V N 2.852 123.008 119.914 0.402 0.000 2.483 180 V HA 0.707 4.827 4.120 -0.000 0.000 0.297 180 V C -0.467 175.804 176.094 0.295 0.000 1.027 180 V CA -0.091 62.436 62.300 0.379 0.000 0.855 180 V CB 1.867 33.878 31.823 0.313 0.000 0.995 180 V HN 1.026 nan 8.190 nan 0.000 0.424 181 T N 3.632 118.380 114.554 0.323 0.000 2.864 181 T HA 0.955 5.305 4.350 -0.000 0.000 0.289 181 T C -0.486 174.446 174.700 0.387 0.000 1.082 181 T CA -0.379 61.886 62.100 0.276 0.000 1.009 181 T CB 2.065 71.111 68.868 0.297 0.000 1.234 181 T HN 1.700 nan 8.240 nan 0.000 0.526 182 A N 0.332 123.333 122.820 0.301 0.000 2.488 182 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 182 A C -0.294 177.495 177.584 0.342 0.000 1.044 182 A CA -0.678 51.624 52.037 0.441 0.000 0.693 182 A CB 1.187 20.490 19.000 0.506 0.000 1.272 182 A HN 1.561 nan 8.150 nan 0.000 0.402 183 A N 1.410 124.493 122.820 0.439 0.000 2.320 183 A HA 0.651 4.971 4.320 -0.000 0.000 0.287 183 A C 0.278 177.991 177.584 0.216 0.000 1.181 183 A CA 0.172 52.413 52.037 0.340 0.000 0.831 183 A CB -0.094 19.125 19.000 0.365 0.000 1.102 183 A HN 2.192 nan 8.150 nan 0.000 0.513 184 V N -0.379 119.569 119.914 0.058 0.000 3.001 184 V HA 0.914 5.033 4.120 -0.000 0.000 0.314 184 V C 0.379 176.555 176.094 0.137 0.000 1.099 184 V CA -0.663 61.643 62.300 0.009 0.000 0.989 184 V CB 1.058 32.550 31.823 -0.552 0.000 1.040 184 V HN 1.634 nan 8.190 nan 0.000 0.434 185 A N 1.532 124.550 122.820 0.331 0.000 2.483 185 A HA 0.696 5.016 4.320 -0.000 0.000 0.238 185 A C 1.218 178.919 177.584 0.194 0.000 1.070 185 A CA 0.335 52.455 52.037 0.138 0.000 0.770 185 A CB 0.564 19.411 19.000 -0.255 0.000 1.008 185 A HN 2.147 nan 8.150 nan 0.000 0.497 186 A N 1.982 124.836 122.820 0.058 0.000 2.140 186 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 186 A C 1.340 178.929 177.584 0.009 0.000 1.181 186 A CA 0.764 52.844 52.037 0.070 0.000 0.824 186 A CB -0.480 18.506 19.000 -0.024 0.000 0.879 186 A HN 1.485 nan 8.150 nan 0.000 0.480 187 G N 0.417 109.177 108.800 -0.067 0.000 2.361 187 G HA2 0.402 4.362 3.960 -0.000 0.000 0.260 187 G HA3 0.402 4.362 3.960 -0.000 0.000 0.260 187 G C 0.761 175.560 174.900 -0.169 0.000 1.261 187 G CA -0.412 44.627 45.100 -0.102 0.000 0.897 187 G HN 0.044 nan 8.290 nan 0.000 0.499 188 I N 2.523 122.970 120.570 -0.205 0.000 2.163 188 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 188 I C 2.768 178.713 176.117 -0.286 0.000 1.085 188 I CA 1.216 62.277 61.300 -0.399 0.000 1.347 188 I CB -1.233 36.451 38.000 -0.526 0.000 1.044 188 I HN 0.412 nan 8.210 nan 0.000 0.408 189 S N 1.425 117.024 115.700 -0.169 0.000 2.370 189 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 189 S C 1.750 176.251 174.600 -0.164 0.000 1.033 189 S CA 1.434 59.556 58.200 -0.132 0.000 1.011 189 S CB -0.363 62.788 63.200 -0.082 0.000 0.852 189 S HN 0.478 nan 8.310 nan 0.000 0.457 190 N N 1.497 120.074 118.700 -0.204 0.000 2.120 190 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 190 N C 1.656 177.014 175.510 -0.254 0.000 1.024 190 N CA 0.967 53.841 53.050 -0.292 0.000 0.852 190 N CB -0.494 37.688 38.487 -0.508 0.000 1.003 190 N HN 0.404 nan 8.380 nan 0.000 0.424 191 I N 1.360 121.840 120.570 -0.149 0.000 2.179 191 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 191 I C 2.268 178.339 176.117 -0.078 0.000 1.088 191 I CA 1.166 62.461 61.300 -0.008 0.000 1.357 191 I CB -0.282 37.585 38.000 -0.222 0.000 1.051 191 I HN 0.134 nan 8.210 nan 0.000 0.409 192 Q N 0.333 120.055 119.800 -0.130 0.000 2.124 192 Q HA -0.175 4.164 4.340 -0.000 0.000 0.202 192 Q C 2.267 178.199 176.000 -0.113 0.000 0.977 192 Q CA 2.010 57.760 55.803 -0.088 0.000 0.850 192 Q CB -0.161 28.533 28.738 -0.073 0.000 0.901 192 Q HN 0.599 nan 8.270 nan 0.000 0.429 193 S N -1.322 114.283 115.700 -0.159 0.000 2.558 193 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 193 S C 1.554 175.988 174.600 -0.276 0.000 0.975 193 S CA 0.378 58.474 58.200 -0.174 0.000 0.912 193 S CB 0.614 63.723 63.200 -0.151 0.000 0.776 193 S HN 0.371 nan 8.310 nan 0.000 0.526 194 G N -0.410 108.139 108.800 -0.418 0.000 2.720 194 G HA2 0.385 4.344 3.960 -0.000 0.000 0.204 194 G HA3 0.385 4.344 3.960 -0.000 0.000 0.204 194 G C -0.195 174.200 174.900 -0.842 0.000 1.113 194 G CA -0.254 44.346 45.100 -0.832 0.000 0.805 194 G HN 0.527 nan 8.290 nan 0.000 0.536 195 Y N 0.363 120.622 120.300 -0.067 0.000 2.406 195 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 195 Y C -0.505 175.398 175.900 0.005 0.000 0.975 195 Y CA -1.084 57.035 58.100 0.033 0.000 1.056 195 Y CB 1.853 40.383 38.460 0.116 0.000 1.210 195 Y HN -0.055 nan 8.280 nan 0.000 0.448 196 E N 3.825 124.150 120.200 0.209 0.000 1.924 196 E HA 0.205 4.554 4.350 -0.000 0.000 0.261 196 E C 0.486 177.174 176.600 0.147 0.000 1.088 196 E CA -0.018 56.464 56.400 0.136 0.000 0.909 196 E CB 0.424 30.209 29.700 0.142 0.000 1.112 196 E HN 0.728 nan 8.360 nan 0.000 0.425 197 I N 3.240 123.867 120.570 0.095 0.000 2.127 197 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 197 I C -0.759 175.418 176.117 0.100 0.000 1.075 197 I CA 1.180 62.544 61.300 0.107 0.000 1.334 197 I CB -1.134 36.843 38.000 -0.038 0.000 1.040 197 I HN 0.329 nan 8.210 nan 0.000 0.405 198 P HA -0.148 nan 4.420 nan 0.000 0.216 198 P C 1.449 178.760 177.300 0.019 0.000 1.153 198 P CA 1.338 64.451 63.100 0.022 0.000 0.848 198 P CB 0.033 31.734 31.700 0.001 0.000 0.787 199 Q N -0.913 118.922 119.800 0.059 0.000 2.049 199 Q HA -0.089 4.250 4.340 -0.000 0.000 0.198 199 Q C 2.101 178.176 176.000 0.126 0.000 0.971 199 Q CA 0.999 56.859 55.803 0.095 0.000 0.833 199 Q CB -1.447 27.384 28.738 0.156 0.000 0.896 199 Q HN 0.103 nan 8.270 nan 0.000 0.434 200 L N 0.153 121.462 121.223 0.142 0.000 2.012 200 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 200 L C 1.938 178.861 176.870 0.089 0.000 1.073 200 L CA 1.854 56.779 54.840 0.142 0.000 0.748 200 L CB -0.797 41.373 42.059 0.184 0.000 0.891 200 L HN 0.110 nan 8.230 nan 0.000 0.431 201 S N -1.068 114.668 115.700 0.061 0.000 2.419 201 S HA -0.272 4.198 4.470 -0.000 0.000 0.235 201 S C 1.853 176.393 174.600 -0.101 0.000 1.019 201 S CA 1.328 59.533 58.200 0.008 0.000 0.982 201 S CB -0.337 62.885 63.200 0.038 0.000 0.789 201 S HN 0.590 nan 8.310 nan 0.000 0.490 202 Q N -0.569 119.091 119.800 -0.234 0.000 2.167 202 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 202 Q C 1.044 176.712 176.000 -0.552 0.000 0.970 202 Q CA 1.370 56.882 55.803 -0.486 0.000 0.855 202 Q CB -0.016 28.243 28.738 -0.800 0.000 0.911 202 Q HN 0.746 nan 8.270 nan 0.000 0.438 203 Y N -0.802 119.484 120.300 -0.023 0.000 2.507 203 Y HA 0.230 4.780 4.550 -0.000 0.000 0.263 203 Y C 0.372 176.262 175.900 -0.016 0.000 1.093 203 Y CA -0.534 57.551 58.100 -0.025 0.000 1.285 203 Y CB 0.639 39.073 38.460 -0.043 0.000 1.115 203 Y HN -0.056 nan 8.280 nan 0.000 0.533 204 L N 1.454 122.726 121.223 0.082 0.000 2.380 204 L HA 0.034 4.373 4.340 -0.000 0.000 0.273 204 L C 0.758 177.601 176.870 -0.046 0.000 1.138 204 L CA -0.095 54.776 54.840 0.051 0.000 0.832 204 L CB 0.720 42.802 42.059 0.039 0.000 1.124 204 L HN 0.232 nan 8.230 nan 0.000 0.454 205 D N 1.529 121.892 120.400 -0.061 0.000 2.123 205 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 205 D C -0.343 175.553 176.300 -0.673 0.000 0.976 205 D CA 1.726 55.542 54.000 -0.306 0.000 0.831 205 D CB 0.245 40.944 40.800 -0.169 0.000 0.974 205 D HN 0.333 nan 8.370 nan 0.000 0.469 206 Y N -1.033 119.219 120.300 -0.079 0.000 2.562 206 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 206 Y C -0.409 175.281 175.900 -0.350 0.000 1.045 206 Y CA -0.890 57.081 58.100 -0.215 0.000 1.028 206 Y CB 2.039 40.329 38.460 -0.284 0.000 1.297 206 Y HN -0.332 nan 8.280 nan 0.000 0.463 207 I N 2.570 123.030 120.570 -0.183 0.000 2.390 207 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 207 I C -1.005 174.940 176.117 -0.287 0.000 1.016 207 I CA -0.522 60.604 61.300 -0.290 0.000 1.151 207 I CB 0.802 38.601 38.000 -0.334 0.000 1.293 207 I HN 0.631 nan 8.210 nan 0.000 0.458 208 H N 5.169 124.226 119.070 -0.021 0.000 2.872 208 H HA 0.302 4.858 4.556 -0.000 0.000 0.273 208 H C -0.441 174.824 175.328 -0.104 0.000 1.205 208 H CA -0.681 55.388 56.048 0.035 0.000 1.342 208 H CB 0.599 30.511 29.762 0.248 0.000 1.469 208 H HN 0.262 nan 8.280 nan 0.000 0.487 209 V N 5.006 124.842 119.914 -0.131 0.000 2.432 209 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 209 V C 0.768 176.724 176.094 -0.231 0.000 1.046 209 V CA -0.243 61.874 62.300 -0.306 0.000 0.945 209 V CB 0.723 32.264 31.823 -0.469 0.000 0.992 209 V HN 0.867 nan 8.190 nan 0.000 0.471 210 M N 4.507 123.943 119.600 -0.273 0.000 3.436 210 M HA 0.093 4.573 4.480 -0.000 0.000 0.240 210 M C 0.671 176.512 176.300 -0.765 0.000 1.469 210 M CA -0.076 54.848 55.300 -0.626 0.000 1.622 210 M CB -0.315 32.059 32.600 -0.377 0.000 1.098 210 M HN 0.775 nan 8.290 nan 0.000 0.568 211 T N -0.050 114.128 114.554 -0.627 0.000 4.309 211 T HA 0.301 4.651 4.350 -0.000 0.000 0.242 211 T C -0.530 174.004 174.700 -0.276 0.000 1.142 211 T CA -0.268 61.620 62.100 -0.353 0.000 1.042 211 T CB -1.026 67.703 68.868 -0.232 0.000 1.366 211 T HN 0.528 nan 8.240 nan 0.000 0.942 212 Y N -2.709 117.601 120.300 0.015 0.000 2.871 212 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 212 Y C -0.327 175.638 175.900 0.109 0.000 1.378 212 Y CA -1.972 56.154 58.100 0.043 0.000 1.079 212 Y CB -0.167 38.318 38.460 0.042 0.000 1.441 212 Y HN 0.138 nan 8.280 nan 0.000 0.446 213 D N 0.297 121.001 120.400 0.506 0.000 2.811 213 D HA -0.180 4.460 4.640 -0.000 0.000 0.231 213 D C 0.761 177.204 176.300 0.237 0.000 1.157 213 D CA 1.149 55.401 54.000 0.421 0.000 0.716 213 D CB -0.951 40.104 40.800 0.425 0.000 1.077 213 D HN 0.706 nan 8.370 nan 0.000 0.428 214 L N -0.733 120.558 121.223 0.113 0.000 2.313 214 L HA -0.050 4.289 4.340 -0.000 0.000 0.214 214 L C 1.109 177.787 176.870 -0.320 0.000 1.119 214 L CA 0.985 55.782 54.840 -0.072 0.000 0.809 214 L CB -0.021 41.970 42.059 -0.114 0.000 0.933 214 L HN 0.216 nan 8.230 nan 0.000 0.449 215 H N -1.336 117.728 119.070 -0.009 0.000 2.928 215 H HA 0.692 5.248 4.556 -0.000 0.000 0.371 215 H C -0.427 174.434 175.328 -0.777 0.000 1.186 215 H CA -0.178 55.720 56.048 -0.251 0.000 1.134 215 H CB 2.221 31.883 29.762 -0.166 0.000 1.824 215 H HN -0.024 nan 8.280 nan 0.000 0.554 216 G N -0.597 107.404 108.800 -1.332 0.000 2.559 216 G HA2 0.218 4.178 3.960 -0.000 0.000 0.291 216 G HA3 0.218 4.178 3.960 -0.000 0.000 0.291 216 G C 0.532 174.622 174.900 -1.351 0.000 1.424 216 G CA -0.038 43.933 45.100 -1.882 0.000 0.786 216 G HN 0.491 nan 8.290 nan 0.000 0.485 217 S N -1.164 113.929 115.700 -1.011 0.000 2.440 217 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 217 S C 1.991 176.429 174.600 -0.271 0.000 1.010 217 S CA 2.138 60.064 58.200 -0.457 0.000 0.972 217 S CB -0.782 62.179 63.200 -0.398 0.000 0.774 217 S HN 1.178 nan 8.310 nan 0.000 0.501 218 W N 2.067 123.291 121.300 -0.128 0.000 2.341 218 W HA 0.027 4.687 4.660 -0.000 0.000 0.283 218 W C 1.469 177.905 176.519 -0.139 0.000 1.215 218 W CA 0.899 58.179 57.345 -0.108 0.000 1.211 218 W CB -0.704 28.701 29.460 -0.093 0.000 1.131 218 W HN 0.298 nan 8.180 nan 0.000 0.552 219 E N 0.100 120.033 120.200 -0.446 0.000 2.371 219 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 219 E C 2.019 178.281 176.600 -0.563 0.000 1.012 219 E CA 0.622 56.702 56.400 -0.534 0.000 0.860 219 E CB -0.358 28.770 29.700 -0.954 0.000 0.811 219 E HN 0.430 nan 8.360 nan 0.000 0.502 220 G N 0.921 109.498 108.800 -0.371 0.000 2.159 220 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 220 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 220 G C -0.209 174.600 174.900 -0.152 0.000 0.977 220 G CA 0.904 45.895 45.100 -0.181 0.000 0.652 220 G HN 0.344 nan 8.290 nan 0.000 0.531 221 Y N -1.686 118.473 120.300 -0.235 0.000 2.625 221 Y HA 0.738 5.288 4.550 -0.000 0.000 0.338 221 Y C 0.255 175.697 175.900 -0.763 0.000 1.123 221 Y CA -1.169 56.673 58.100 -0.431 0.000 1.046 221 Y CB 0.227 38.450 38.460 -0.395 0.000 1.299 221 Y HN 0.565 nan 8.280 nan 0.000 0.464 222 T N -0.461 113.515 114.554 -0.963 0.000 2.930 222 T HA 0.646 4.996 4.350 -0.000 0.000 0.306 222 T C 0.195 174.162 174.700 -1.221 0.000 1.045 222 T CA 0.405 61.401 62.100 -1.841 0.000 1.134 222 T CB 0.609 67.935 68.868 -2.570 0.000 0.961 222 T HN 1.459 nan 8.240 nan 0.000 0.545 223 G N 1.423 109.581 108.800 -1.070 0.000 2.677 223 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 223 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 223 G C -1.288 173.557 174.900 -0.092 0.000 1.435 223 G CA -0.847 43.851 45.100 -0.670 0.000 0.826 223 G HN 0.650 nan 8.290 nan 0.000 0.491 224 E N 0.184 120.380 120.200 -0.007 0.000 2.313 224 E HA 0.124 4.474 4.350 -0.000 0.000 0.272 224 E C 0.763 177.529 176.600 0.278 0.000 1.038 224 E CA -0.645 55.875 56.400 0.201 0.000 0.863 224 E CB 2.005 31.761 29.700 0.094 0.000 1.060 224 E HN 0.509 nan 8.360 nan 0.000 0.402 225 N N 0.909 119.759 118.700 0.250 0.000 2.106 225 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 225 N C 0.414 176.025 175.510 0.169 0.000 1.029 225 N CA 1.107 54.307 53.050 0.249 0.000 0.848 225 N CB 0.260 38.889 38.487 0.238 0.000 1.007 225 N HN 0.210 nan 8.380 nan 0.000 0.423 226 S N 0.296 116.054 115.700 0.096 0.000 2.407 226 S HA 0.348 4.817 4.470 -0.000 0.000 0.166 226 S C -2.909 171.651 174.600 -0.066 0.000 1.445 226 S CA -1.229 56.980 58.200 0.016 0.000 1.260 226 S CB 0.314 63.519 63.200 0.008 0.000 1.401 226 S HN 0.104 nan 8.310 nan 0.000 0.379 227 P HA 0.111 nan 4.420 nan 0.000 0.271 227 P C 0.899 178.075 177.300 -0.207 0.000 1.216 227 P CA -0.495 62.555 63.100 -0.083 0.000 0.776 227 P CB 0.959 32.671 31.700 0.021 0.000 0.881 228 L N 3.548 124.564 121.223 -0.346 0.000 2.072 228 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 228 L C 0.375 176.820 176.870 -0.707 0.000 1.079 228 L CA 1.789 56.206 54.840 -0.704 0.000 0.752 228 L CB -0.853 40.633 42.059 -0.954 0.000 0.906 228 L HN 0.275 nan 8.230 nan 0.000 0.436 229 Y N -0.613 119.626 120.300 -0.100 0.000 2.659 229 Y HA 0.407 4.957 4.550 -0.000 0.000 0.333 229 Y C 0.174 176.094 175.900 0.033 0.000 1.064 229 Y CA -1.712 56.375 58.100 -0.022 0.000 1.141 229 Y CB 0.503 38.963 38.460 -0.000 0.000 1.316 229 Y HN -0.056 nan 8.280 nan 0.000 0.509 230 K N 0.115 120.664 120.400 0.248 0.000 2.258 230 K HA 0.205 4.524 4.320 -0.000 0.000 0.264 230 K C -1.236 175.466 176.600 0.171 0.000 1.007 230 K CA -0.445 55.946 56.287 0.174 0.000 0.941 230 K CB 0.556 33.127 32.500 0.119 0.000 0.966 230 K HN 0.651 nan 8.250 nan 0.000 0.480 231 Y N 2.416 122.731 120.300 0.024 0.000 2.301 231 Y HA 0.157 4.707 4.550 -0.000 0.000 0.325 231 Y C -1.785 174.097 175.900 -0.030 0.000 1.203 231 Y CA -2.007 56.083 58.100 -0.017 0.000 1.255 231 Y CB 1.289 39.709 38.460 -0.067 0.000 1.232 231 Y HN 0.574 nan 8.280 nan 0.000 0.501 232 P HA -0.218 nan 4.420 nan 0.000 0.217 232 P C 1.145 178.376 177.300 -0.115 0.000 1.151 232 P CA 2.740 65.677 63.100 -0.272 0.000 0.849 232 P CB -0.054 31.412 31.700 -0.391 0.000 0.787 233 T N -5.354 109.197 114.554 -0.006 0.000 3.148 233 T HA 0.008 4.357 4.350 -0.000 0.000 0.253 233 T C 0.427 175.122 174.700 -0.008 0.000 1.134 233 T CA 0.023 62.132 62.100 0.015 0.000 1.051 233 T CB -0.761 68.134 68.868 0.044 0.000 0.959 233 T HN -0.053 nan 8.240 nan 0.000 0.525 234 D N 4.122 124.539 120.400 0.028 0.000 2.398 234 D HA 0.187 4.826 4.640 -0.000 0.000 0.250 234 D C 0.588 176.850 176.300 -0.063 0.000 1.287 234 D CA 0.347 54.345 54.000 -0.003 0.000 0.992 234 D CB 0.513 41.338 40.800 0.041 0.000 1.071 234 D HN 0.587 nan 8.370 nan 0.000 0.514 235 T N -1.523 112.978 114.554 -0.087 0.000 2.945 235 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 235 T C 1.056 175.658 174.700 -0.164 0.000 1.025 235 T CA -0.213 61.823 62.100 -0.108 0.000 1.039 235 T CB 2.062 70.879 68.868 -0.084 0.000 1.068 235 T HN 0.404 nan 8.240 nan 0.000 0.497 236 G N 1.960 110.653 108.800 -0.179 0.000 2.611 236 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.301 236 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.301 236 G C 1.290 175.891 174.900 -0.498 0.000 1.233 236 G CA 1.644 46.604 45.100 -0.234 0.000 0.993 236 G HN 1.987 nan 8.290 nan 0.000 0.553 237 S N 0.531 115.944 115.700 -0.478 0.000 2.469 237 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 237 S C 1.865 176.075 174.600 -0.650 0.000 0.998 237 S CA 1.784 59.528 58.200 -0.761 0.000 0.957 237 S CB -0.248 62.812 63.200 -0.234 0.000 0.764 237 S HN 0.632 nan 8.310 nan 0.000 0.514 238 N N 2.624 121.111 118.700 -0.355 0.000 2.289 238 N HA 0.078 4.818 4.740 -0.000 0.000 0.184 238 N C 1.675 177.052 175.510 -0.221 0.000 1.016 238 N CA 1.198 54.137 53.050 -0.185 0.000 0.872 238 N CB -0.731 37.727 38.487 -0.049 0.000 0.973 238 N HN 0.667 nan 8.380 nan 0.000 0.433 239 A N -0.165 122.424 122.820 -0.386 0.000 2.216 239 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 239 A C 0.892 178.295 177.584 -0.302 0.000 1.160 239 A CA 0.653 52.517 52.037 -0.289 0.000 0.725 239 A CB -0.532 18.307 19.000 -0.268 0.000 0.784 239 A HN 0.236 nan 8.150 nan 0.000 0.472 240 Y N -0.861 119.201 120.300 -0.396 0.000 2.500 240 Y HA 0.273 4.823 4.550 -0.000 0.000 0.270 240 Y C 0.912 176.703 175.900 -0.183 0.000 1.134 240 Y CA -0.654 57.096 58.100 -0.583 0.000 1.293 240 Y CB -0.465 37.669 38.460 -0.544 0.000 1.063 240 Y HN 0.144 nan 8.280 nan 0.000 0.534 241 L N 2.830 124.047 121.223 -0.010 0.000 2.727 241 L HA 0.176 4.516 4.340 -0.000 0.000 0.237 241 L C -0.529 176.344 176.870 0.006 0.000 1.370 241 L CA -0.135 54.678 54.840 -0.045 0.000 1.248 241 L CB -1.174 40.766 42.059 -0.198 0.000 1.556 241 L HN 0.315 nan 8.230 nan 0.000 0.420 242 N N -2.970 115.764 118.700 0.057 0.000 2.591 242 N HA 0.251 4.991 4.740 -0.000 0.000 0.263 242 N C 0.263 175.774 175.510 0.002 0.000 1.308 242 N CA -0.967 52.099 53.050 0.027 0.000 0.837 242 N CB 1.252 39.775 38.487 0.061 0.000 1.548 242 N HN -0.244 nan 8.380 nan 0.000 0.493 243 V N 0.118 119.939 119.914 -0.155 0.000 2.332 243 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 243 V C 1.764 177.765 176.094 -0.155 0.000 1.055 243 V CA 2.430 64.588 62.300 -0.237 0.000 1.038 243 V CB -0.935 30.596 31.823 -0.487 0.000 0.651 243 V HN 0.935 nan 8.190 nan 0.000 0.450 244 D N -1.268 118.991 120.400 -0.235 0.000 2.104 244 D HA -0.270 4.370 4.640 -0.000 0.000 0.194 244 D C 2.066 178.572 176.300 0.344 0.000 0.994 244 D CA 1.657 55.729 54.000 0.120 0.000 0.830 244 D CB -0.229 40.674 40.800 0.171 0.000 0.959 244 D HN 0.518 nan 8.370 nan 0.000 0.452 245 Y N 0.175 120.595 120.300 0.200 0.000 2.145 245 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 245 Y C 2.144 178.182 175.900 0.229 0.000 1.145 245 Y CA 1.440 59.676 58.100 0.227 0.000 1.148 245 Y CB -0.308 38.282 38.460 0.216 0.000 0.981 245 Y HN -0.073 nan 8.280 nan 0.000 0.507 246 V N 0.001 120.119 119.914 0.340 0.000 2.295 246 V HA -0.360 3.760 4.120 -0.000 0.000 0.246 246 V C 2.354 178.636 176.094 0.312 0.000 1.049 246 V CA 1.995 64.471 62.300 0.294 0.000 1.024 246 V CB -0.644 31.300 31.823 0.202 0.000 0.648 246 V HN 0.421 nan 8.190 nan 0.000 0.447 247 M N 0.101 119.840 119.600 0.232 0.000 2.086 247 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 247 M C 2.061 178.530 176.300 0.282 0.000 1.067 247 M CA 1.547 56.936 55.300 0.148 0.000 1.116 247 M CB -1.689 30.927 32.600 0.027 0.000 1.348 247 M HN 0.402 nan 8.290 nan 0.000 0.407 248 N N -0.607 118.283 118.700 0.316 0.000 2.244 248 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 248 N C 1.776 177.320 175.510 0.057 0.000 1.016 248 N CA 0.981 54.162 53.050 0.218 0.000 0.866 248 N CB -0.328 38.257 38.487 0.162 0.000 0.980 248 N HN 0.406 nan 8.380 nan 0.000 0.430 249 Y N 0.173 120.390 120.300 -0.138 0.000 2.114 249 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 249 Y C 2.001 177.835 175.900 -0.109 0.000 1.143 249 Y CA 1.715 59.680 58.100 -0.225 0.000 1.135 249 Y CB -0.516 37.773 38.460 -0.284 0.000 0.980 249 Y HN 0.007 nan 8.280 nan 0.000 0.499 250 W N 1.022 122.381 121.300 0.098 0.000 2.335 250 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 250 W C 2.720 179.221 176.519 -0.030 0.000 1.213 250 W CA 2.294 59.656 57.345 0.027 0.000 1.274 250 W CB -0.460 29.009 29.460 0.015 0.000 1.148 250 W HN -0.012 nan 8.180 nan 0.000 0.498 251 K N 0.262 120.814 120.400 0.252 0.000 2.002 251 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 251 K C 1.510 178.131 176.600 0.034 0.000 1.048 251 K CA 2.086 58.483 56.287 0.182 0.000 0.930 251 K CB -0.427 32.233 32.500 0.266 0.000 0.714 251 K HN -0.062 nan 8.250 nan 0.000 0.438 252 D N 0.470 120.839 120.400 -0.053 0.000 2.263 252 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 252 D C 0.846 177.024 176.300 -0.204 0.000 0.971 252 D CA 0.821 54.742 54.000 -0.132 0.000 0.867 252 D CB -0.115 40.578 40.800 -0.178 0.000 0.929 252 D HN 0.281 nan 8.370 nan 0.000 0.492 253 N N -0.587 117.940 118.700 -0.287 0.000 2.251 253 N HA 0.169 4.908 4.740 -0.000 0.000 0.217 253 N C 0.992 176.410 175.510 -0.154 0.000 1.124 253 N CA 0.446 53.310 53.050 -0.310 0.000 0.843 253 N CB 1.744 39.883 38.487 -0.579 0.000 1.024 253 N HN 0.211 nan 8.380 nan 0.000 0.501 254 G N -0.001 108.758 108.800 -0.068 0.000 2.260 254 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.179 254 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.179 254 G C 0.065 174.990 174.900 0.041 0.000 1.002 254 G CA -0.070 45.021 45.100 -0.016 0.000 0.677 254 G HN 0.441 nan 8.290 nan 0.000 0.486 255 A N 1.402 124.287 122.820 0.108 0.000 2.320 255 A HA 0.734 5.054 4.320 -0.000 0.000 0.287 255 A C -2.105 175.549 177.584 0.117 0.000 1.181 255 A CA -1.159 50.969 52.037 0.151 0.000 0.831 255 A CB 0.360 19.535 19.000 0.291 0.000 1.102 255 A HN 0.097 nan 8.150 nan 0.000 0.513 256 P HA 0.203 nan 4.420 nan 0.000 0.271 256 P C 0.881 178.255 177.300 0.123 0.000 1.220 256 P CA 0.378 63.517 63.100 0.065 0.000 0.768 256 P CB 1.088 32.801 31.700 0.021 0.000 0.848 257 A N 4.634 127.541 122.820 0.146 0.000 1.948 257 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 257 A C 1.841 179.586 177.584 0.268 0.000 1.177 257 A CA 1.704 53.902 52.037 0.269 0.000 0.636 257 A CB -0.990 18.036 19.000 0.043 0.000 0.815 257 A HN 0.671 nan 8.150 nan 0.000 0.449 258 E N 0.345 120.625 120.200 0.133 0.000 2.268 258 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 258 E C 1.348 178.031 176.600 0.139 0.000 0.995 258 E CA 1.403 57.873 56.400 0.117 0.000 0.836 258 E CB -0.298 29.428 29.700 0.043 0.000 0.763 258 E HN 0.672 nan 8.360 nan 0.000 0.491 259 K N 0.309 120.771 120.400 0.103 0.000 2.379 259 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 259 K C 0.608 177.276 176.600 0.114 0.000 1.031 259 K CA -0.142 56.186 56.287 0.068 0.000 1.037 259 K CB 0.419 32.896 32.500 -0.037 0.000 0.824 259 K HN 0.086 nan 8.250 nan 0.000 0.516 260 L N 2.568 123.869 121.223 0.130 0.000 2.319 260 L HA 0.180 4.519 4.340 -0.000 0.000 0.280 260 L C -0.284 176.619 176.870 0.055 0.000 1.099 260 L CA -0.286 54.569 54.840 0.025 0.000 0.828 260 L CB 0.643 42.697 42.059 -0.009 0.000 1.150 260 L HN -0.039 nan 8.230 nan 0.000 0.442 261 I N 4.472 125.044 120.570 0.003 0.000 2.389 261 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 261 I C 0.089 176.241 176.117 0.059 0.000 0.999 261 I CA -0.594 60.768 61.300 0.103 0.000 1.129 261 I CB 1.745 39.882 38.000 0.228 0.000 1.288 261 I HN 0.148 nan 8.210 nan 0.000 0.444 262 V N 5.238 125.220 119.914 0.113 0.000 2.555 262 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 262 V C 1.078 177.318 176.094 0.244 0.000 1.044 262 V CA -0.465 61.902 62.300 0.111 0.000 1.026 262 V CB 1.155 33.123 31.823 0.242 0.000 0.981 262 V HN 0.926 nan 8.190 nan 0.000 0.480 263 G N 3.955 112.800 108.800 0.076 0.000 2.355 263 G HA2 0.506 4.465 3.960 -0.000 0.000 0.276 263 G HA3 0.506 4.465 3.960 -0.000 0.000 0.276 263 G C -1.031 173.983 174.900 0.189 0.000 1.198 263 G CA -0.137 45.092 45.100 0.215 0.000 0.876 263 G HN 0.428 nan 8.290 nan 0.000 0.478 264 F N 3.954 124.056 119.950 0.253 0.000 2.477 264 F HA 0.420 4.947 4.527 -0.000 0.000 0.335 264 F C -1.967 173.998 175.800 0.276 0.000 1.130 264 F CA -2.468 55.576 58.000 0.073 0.000 0.948 264 F CB 3.150 41.932 39.000 -0.363 0.000 1.154 264 F HN 0.250 nan 8.300 nan 0.000 0.439 265 P HA 0.211 nan 4.420 nan 0.000 0.296 265 P C -0.009 177.454 177.300 0.271 0.000 1.306 265 P CA -0.567 62.575 63.100 0.070 0.000 0.818 265 P CB 1.402 32.797 31.700 -0.508 0.000 0.969 266 T N 0.525 115.261 114.554 0.304 0.000 3.284 266 T HA 0.346 4.696 4.350 -0.000 0.000 0.249 266 T C 0.092 174.960 174.700 0.280 0.000 0.944 266 T CA -0.321 61.906 62.100 0.212 0.000 0.919 266 T CB -1.307 67.679 68.868 0.197 0.000 1.089 266 T HN 0.492 nan 8.240 nan 0.000 0.576 267 Y N -2.325 118.075 120.300 0.167 0.000 2.625 267 Y HA 0.822 5.372 4.550 -0.000 0.000 0.338 267 Y C -0.267 175.736 175.900 0.172 0.000 1.123 267 Y CA -1.853 56.327 58.100 0.133 0.000 1.046 267 Y CB 0.895 39.395 38.460 0.065 0.000 1.299 267 Y HN 0.152 nan 8.280 nan 0.000 0.464 268 G N 0.182 109.137 108.800 0.258 0.000 2.630 268 G HA2 0.468 4.427 3.960 -0.000 0.000 0.296 268 G HA3 0.468 4.427 3.960 -0.000 0.000 0.296 268 G C -1.957 173.034 174.900 0.152 0.000 1.285 268 G CA -1.019 44.212 45.100 0.219 0.000 0.958 268 G HN 0.775 nan 8.290 nan 0.000 0.479 269 H N 0.749 119.925 119.070 0.176 0.000 2.467 269 H HA 0.269 4.825 4.556 -0.000 0.000 0.326 269 H C -0.226 175.055 175.328 -0.078 0.000 1.094 269 H CA -0.360 55.688 56.048 0.001 0.000 1.253 269 H CB 1.931 31.665 29.762 -0.046 0.000 1.439 269 H HN 0.636 nan 8.280 nan 0.000 0.479 270 N N 2.104 120.634 118.700 -0.284 0.000 2.432 270 N HA 0.386 5.125 4.740 -0.000 0.000 0.292 270 N C -1.278 173.969 175.510 -0.438 0.000 1.193 270 N CA -0.495 52.377 53.050 -0.297 0.000 0.878 270 N CB 1.251 39.226 38.487 -0.854 0.000 1.252 270 N HN 0.191 nan 8.380 nan 0.000 0.520 271 F N -1.026 118.880 119.950 -0.075 0.000 2.626 271 F HA 0.492 5.019 4.527 -0.000 0.000 0.311 271 F C -0.386 175.394 175.800 -0.033 0.000 1.088 271 F CA -1.061 56.907 58.000 -0.054 0.000 0.949 271 F CB 1.514 40.489 39.000 -0.041 0.000 1.322 271 F HN 0.195 nan 8.300 nan 0.000 0.461 272 I N 3.567 124.221 120.570 0.140 0.000 2.304 272 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 272 I C -0.145 176.026 176.117 0.090 0.000 1.018 272 I CA -0.429 60.932 61.300 0.101 0.000 1.260 272 I CB 0.759 38.788 38.000 0.050 0.000 1.390 272 I HN 0.399 nan 8.210 nan 0.000 0.475 273 L N 5.388 126.667 121.223 0.094 0.000 2.410 273 L HA 0.107 4.446 4.340 -0.000 0.000 0.273 273 L C 1.578 178.453 176.870 0.009 0.000 1.152 273 L CA 0.082 54.934 54.840 0.020 0.000 0.855 273 L CB 0.729 42.816 42.059 0.047 0.000 1.129 273 L HN 0.631 nan 8.230 nan 0.000 0.463 274 S N 1.457 117.139 115.700 -0.029 0.000 2.428 274 S HA -0.063 4.406 4.470 -0.000 0.000 0.230 274 S C 0.657 175.248 174.600 -0.015 0.000 1.014 274 S CA 0.847 59.035 58.200 -0.020 0.000 0.957 274 S CB -0.195 62.983 63.200 -0.036 0.000 0.784 274 S HN 0.656 nan 8.310 nan 0.000 0.499 275 N N 0.329 119.012 118.700 -0.028 0.000 2.540 275 N HA 0.341 5.080 4.740 -0.000 0.000 0.275 275 N C -2.717 172.789 175.510 -0.006 0.000 1.053 275 N CA -2.103 50.937 53.050 -0.017 0.000 0.876 275 N CB 1.712 40.177 38.487 -0.035 0.000 1.284 275 N HN -0.220 nan 8.380 nan 0.000 0.518 276 P HA -0.053 nan 4.420 nan 0.000 0.222 276 P C 0.486 177.818 177.300 0.053 0.000 1.142 276 P CA 1.028 64.168 63.100 0.067 0.000 0.788 276 P CB 0.467 32.218 31.700 0.085 0.000 0.767 277 S N -1.720 113.991 115.700 0.018 0.000 2.602 277 S HA 0.155 4.625 4.470 -0.000 0.000 0.240 277 S C 0.346 174.920 174.600 -0.044 0.000 0.992 277 S CA -0.384 57.818 58.200 0.003 0.000 0.971 277 S CB -0.890 62.325 63.200 0.026 0.000 0.855 277 S HN -0.037 nan 8.310 nan 0.000 0.481 278 N N 1.697 120.353 118.700 -0.073 0.000 2.558 278 N HA 0.237 4.977 4.740 -0.000 0.000 0.242 278 N C 0.259 175.660 175.510 -0.182 0.000 0.979 278 N CA -0.018 52.962 53.050 -0.117 0.000 0.931 278 N CB 1.437 39.855 38.487 -0.114 0.000 1.122 278 N HN 0.219 nan 8.380 nan 0.000 0.508 279 T N -0.811 113.613 114.554 -0.216 0.000 3.111 279 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 279 T C 0.820 175.463 174.700 -0.095 0.000 0.983 279 T CA -0.326 61.618 62.100 -0.260 0.000 0.900 279 T CB 0.031 68.417 68.868 -0.803 0.000 1.132 279 T HN 0.241 nan 8.240 nan 0.000 0.531 280 G N 1.530 110.219 108.800 -0.185 0.000 2.543 280 G HA2 0.567 4.526 3.960 -0.000 0.000 0.290 280 G HA3 0.567 4.526 3.960 -0.000 0.000 0.290 280 G C -0.117 174.479 174.900 -0.508 0.000 1.310 280 G CA -0.965 44.007 45.100 -0.213 0.000 1.025 280 G HN 0.337 nan 8.290 nan 0.000 0.502 281 I N 1.043 121.267 120.570 -0.577 0.000 2.668 281 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 281 I C 1.561 177.242 176.117 -0.727 0.000 1.168 281 I CA 1.792 62.602 61.300 -0.818 0.000 1.424 281 I CB 0.055 37.342 38.000 -1.189 0.000 1.377 281 I HN 1.021 nan 8.210 nan 0.000 0.560 282 G N 4.777 113.135 108.800 -0.736 0.000 2.141 282 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.242 282 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.242 282 G C 0.481 175.091 174.900 -0.483 0.000 0.982 282 G CA 0.047 44.792 45.100 -0.592 0.000 0.662 282 G HN 1.024 nan 8.290 nan 0.000 0.527 283 A N 0.601 123.089 122.820 -0.553 0.000 2.425 283 A HA 0.656 4.976 4.320 -0.000 0.000 0.249 283 A C -1.552 175.818 177.584 -0.357 0.000 1.084 283 A CA -0.748 51.028 52.037 -0.435 0.000 0.781 283 A CB 0.261 18.966 19.000 -0.492 0.000 1.019 283 A HN 0.167 nan 8.150 nan 0.000 0.490 284 P HA 0.197 nan 4.420 nan 0.000 0.268 284 P C -0.042 177.167 177.300 -0.152 0.000 1.204 284 P CA 0.416 63.431 63.100 -0.141 0.000 0.768 284 P CB 0.717 32.359 31.700 -0.097 0.000 0.842 285 T N -1.700 112.786 114.554 -0.114 0.000 2.924 285 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 285 T C 0.757 175.445 174.700 -0.019 0.000 1.045 285 T CA -0.487 61.576 62.100 -0.061 0.000 1.015 285 T CB 1.474 70.338 68.868 -0.007 0.000 1.103 285 T HN 0.251 nan 8.240 nan 0.000 0.496 286 S N -0.408 115.295 115.700 0.004 0.000 2.523 286 S HA 0.629 5.099 4.470 -0.000 0.000 0.217 286 S C 0.964 175.567 174.600 0.005 0.000 0.996 286 S CA 0.116 58.318 58.200 0.003 0.000 0.921 286 S CB -0.138 63.066 63.200 0.007 0.000 0.829 286 S HN 1.672 nan 8.310 nan 0.000 0.495 287 G N 0.380 109.185 108.800 0.008 0.000 2.324 287 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 287 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 287 G C -1.015 173.852 174.900 -0.055 0.000 1.297 287 G CA -0.480 44.610 45.100 -0.016 0.000 0.853 287 G HN 0.730 nan 8.290 nan 0.000 0.535 288 A N -0.636 122.124 122.820 -0.100 0.000 2.445 288 A HA 0.674 4.994 4.320 -0.000 0.000 0.242 288 A C 1.208 178.692 177.584 -0.166 0.000 1.075 288 A CA 1.008 52.932 52.037 -0.189 0.000 0.777 288 A CB 0.076 18.992 19.000 -0.139 0.000 1.013 288 A HN 2.155 nan 8.150 nan 0.000 0.493 289 G N 0.853 109.497 108.800 -0.259 0.000 2.616 289 G HA2 0.505 4.465 3.960 -0.000 0.000 0.268 289 G HA3 0.505 4.465 3.960 -0.000 0.000 0.268 289 G C -2.755 171.988 174.900 -0.262 0.000 1.213 289 G CA -1.244 43.696 45.100 -0.268 0.000 0.926 289 G HN 0.556 nan 8.290 nan 0.000 0.523 290 P HA 0.296 nan 4.420 nan 0.000 0.268 290 P C 0.117 177.409 177.300 -0.014 0.000 1.205 290 P CA -0.066 63.012 63.100 -0.037 0.000 0.771 290 P CB 0.726 32.495 31.700 0.116 0.000 0.858 291 A N 3.403 126.253 122.820 0.050 0.000 2.520 291 A HA 0.421 4.741 4.320 -0.000 0.000 0.235 291 A C 1.054 178.825 177.584 0.311 0.000 1.065 291 A CA 0.558 52.666 52.037 0.119 0.000 0.764 291 A CB -0.576 18.472 19.000 0.080 0.000 1.002 291 A HN 0.619 nan 8.150 nan 0.000 0.502 292 G N 0.851 109.884 108.800 0.388 0.000 2.539 292 G HA2 0.458 4.418 3.960 -0.000 0.000 0.258 292 G HA3 0.458 4.418 3.960 -0.000 0.000 0.258 292 G C -1.257 173.718 174.900 0.125 0.000 1.202 292 G CA -0.760 44.515 45.100 0.292 0.000 0.851 292 G HN 0.542 nan 8.290 nan 0.000 0.556 293 P HA -0.038 nan 4.420 nan 0.000 0.233 293 P C 0.204 177.387 177.300 -0.194 0.000 1.167 293 P CA 1.099 64.144 63.100 -0.093 0.000 0.770 293 P CB 0.215 31.808 31.700 -0.178 0.000 0.837 294 Y N -0.039 120.318 120.300 0.095 0.000 2.447 294 Y HA 0.344 4.893 4.550 -0.000 0.000 0.286 294 Y C 2.846 178.840 175.900 0.157 0.000 1.153 294 Y CA 0.773 58.969 58.100 0.160 0.000 1.241 294 Y CB -0.922 37.701 38.460 0.272 0.000 1.284 294 Y HN -0.167 nan 8.280 nan 0.000 0.520 295 A N 0.207 123.190 122.820 0.272 0.000 2.016 295 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 295 A C 0.966 178.659 177.584 0.182 0.000 1.162 295 A CA 0.839 53.004 52.037 0.213 0.000 0.662 295 A CB -0.498 18.580 19.000 0.130 0.000 0.812 295 A HN 0.400 nan 8.150 nan 0.000 0.450 296 K N -0.076 120.415 120.400 0.152 0.000 3.071 296 K HA -0.162 4.158 4.320 -0.000 0.000 0.265 296 K C -1.073 175.581 176.600 0.090 0.000 1.060 296 K CA 1.094 57.450 56.287 0.115 0.000 0.767 296 K CB -1.553 31.009 32.500 0.103 0.000 1.241 296 K HN 0.769 nan 8.250 nan 0.000 0.486 297 E N 1.095 121.347 120.200 0.086 0.000 2.092 297 E HA 0.165 4.515 4.350 -0.000 0.000 0.271 297 E C -0.275 176.325 176.600 0.000 0.000 0.919 297 E CA -0.479 55.943 56.400 0.037 0.000 0.760 297 E CB 1.654 31.368 29.700 0.023 0.000 1.106 297 E HN 0.176 nan 8.360 nan 0.000 0.408 298 S N 2.431 118.123 115.700 -0.013 0.000 2.593 298 S HA 0.111 4.580 4.470 -0.000 0.000 0.300 298 S C 1.357 175.900 174.600 -0.095 0.000 1.267 298 S CA 1.118 59.291 58.200 -0.044 0.000 1.065 298 S CB 0.015 63.200 63.200 -0.025 0.000 0.807 298 S HN 0.871 nan 8.310 nan 0.000 0.499 299 G N 3.734 112.429 108.800 -0.175 0.000 2.166 299 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 299 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 299 G C 0.041 174.769 174.900 -0.286 0.000 0.986 299 G CA 0.475 45.425 45.100 -0.249 0.000 0.683 299 G HN 0.706 nan 8.290 nan 0.000 0.527 300 I N -0.867 119.545 120.570 -0.264 0.000 2.533 300 I HA 0.525 4.694 4.170 -0.000 0.000 0.290 300 I C -0.900 175.192 176.117 -0.042 0.000 1.056 300 I CA -1.268 59.915 61.300 -0.195 0.000 1.057 300 I CB 1.598 39.494 38.000 -0.173 0.000 1.240 300 I HN 0.032 nan 8.210 nan 0.000 0.423 301 W N 4.010 125.268 121.300 -0.071 0.000 2.600 301 W HA 0.672 5.332 4.660 -0.000 0.000 0.325 301 W C 0.264 176.727 176.519 -0.093 0.000 1.034 301 W CA -1.271 56.002 57.345 -0.119 0.000 1.226 301 W CB 1.906 31.262 29.460 -0.173 0.000 1.379 301 W HN 0.559 nan 8.180 nan 0.000 0.466 302 A N 2.615 125.427 122.820 -0.014 0.000 2.466 302 A HA -0.030 4.289 4.320 -0.000 0.000 0.238 302 A C 0.862 178.338 177.584 -0.180 0.000 1.074 302 A CA 0.177 52.105 52.037 -0.182 0.000 0.774 302 A CB 0.141 18.728 19.000 -0.687 0.000 1.015 302 A HN 0.718 nan 8.150 nan 0.000 0.498 303 Y N 1.657 121.869 120.300 -0.146 0.000 2.151 303 Y HA -0.363 4.187 4.550 -0.000 0.000 0.284 303 Y C 2.068 177.863 175.900 -0.176 0.000 1.166 303 Y CA 2.903 60.943 58.100 -0.100 0.000 1.163 303 Y CB -0.806 37.646 38.460 -0.014 0.000 0.974 303 Y HN 0.826 nan 8.280 nan 0.000 0.511 304 Y N -1.167 118.939 120.300 -0.324 0.000 2.293 304 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 304 Y C 1.986 177.527 175.900 -0.599 0.000 1.137 304 Y CA 1.257 58.996 58.100 -0.602 0.000 1.202 304 Y CB -1.080 36.817 38.460 -0.938 0.000 0.990 304 Y HN 0.134 nan 8.280 nan 0.000 0.537 305 E N 1.023 120.748 120.200 -0.791 0.000 2.106 305 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 305 E C 2.063 178.312 176.600 -0.584 0.000 0.984 305 E CA 1.514 57.554 56.400 -0.601 0.000 0.806 305 E CB -0.208 29.107 29.700 -0.642 0.000 0.750 305 E HN 0.607 nan 8.360 nan 0.000 0.458 306 I N 0.552 120.845 120.570 -0.461 0.000 2.315 306 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 306 I C 2.344 178.266 176.117 -0.326 0.000 1.117 306 I CA 0.504 61.582 61.300 -0.370 0.000 1.404 306 I CB -0.250 37.495 38.000 -0.426 0.000 1.071 306 I HN 0.232 nan 8.210 nan 0.000 0.419 307 c N 0.486 118.848 118.600 -0.397 0.000 2.413 307 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 307 c C 3.028 177.047 174.090 -0.118 0.000 1.265 307 c CA 1.573 57.741 56.329 -0.267 0.000 1.752 307 c CB -1.176 41.171 42.510 -0.271 0.000 1.998 307 c HN 0.517 nan 8.230 nan 0.000 0.489 308 T N 0.830 115.345 114.554 -0.065 0.000 2.708 308 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 308 T C 1.514 176.177 174.700 -0.061 0.000 1.037 308 T CA 1.609 63.696 62.100 -0.022 0.000 1.146 308 T CB -0.463 68.427 68.868 0.036 0.000 0.865 308 T HN 0.488 nan 8.240 nan 0.000 0.435 309 F N 1.828 121.583 119.950 -0.325 0.000 2.091 309 F HA -0.068 4.458 4.527 -0.000 0.000 0.299 309 F C 1.928 177.635 175.800 -0.155 0.000 1.103 309 F CA 1.032 58.867 58.000 -0.276 0.000 1.228 309 F CB -0.641 38.142 39.000 -0.362 0.000 0.984 309 F HN 0.077 nan 8.300 nan 0.000 0.477 310 L N -0.252 120.864 121.223 -0.178 0.000 2.056 310 L HA -0.219 4.120 4.340 -0.000 0.000 0.207 310 L C 2.472 179.226 176.870 -0.192 0.000 1.078 310 L CA 1.470 56.174 54.840 -0.227 0.000 0.749 310 L CB -0.704 41.278 42.059 -0.128 0.000 0.901 310 L HN 0.033 nan 8.230 nan 0.000 0.433 311 K N 0.029 120.346 120.400 -0.137 0.000 2.097 311 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 311 K C 1.431 177.961 176.600 -0.116 0.000 1.049 311 K CA 1.152 57.373 56.287 -0.110 0.000 0.933 311 K CB -0.129 32.321 32.500 -0.084 0.000 0.717 311 K HN 0.258 nan 8.250 nan 0.000 0.442 312 N N -0.412 118.209 118.700 -0.131 0.000 2.449 312 N HA -0.001 4.739 4.740 -0.000 0.000 0.191 312 N C 0.677 176.096 175.510 -0.153 0.000 1.161 312 N CA 0.960 53.943 53.050 -0.112 0.000 0.863 312 N CB 1.045 39.495 38.487 -0.063 0.000 0.980 312 N HN 0.412 nan 8.380 nan 0.000 0.458 313 G N -1.071 107.603 108.800 -0.211 0.000 2.175 313 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.182 313 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.182 313 G C 0.237 174.955 174.900 -0.304 0.000 1.003 313 G CA -0.096 44.881 45.100 -0.206 0.000 0.666 313 G HN 0.555 nan 8.290 nan 0.000 0.506 314 A N 0.453 122.960 122.820 -0.523 0.000 2.483 314 A HA 0.577 4.897 4.320 -0.000 0.000 0.238 314 A C 0.847 178.133 177.584 -0.497 0.000 1.070 314 A CA 1.360 52.978 52.037 -0.698 0.000 0.770 314 A CB 0.200 18.338 19.000 -1.436 0.000 1.008 314 A HN 0.816 nan 8.150 nan 0.000 0.497 315 T N 2.541 116.745 114.554 -0.584 0.000 2.794 315 T HA 0.328 4.678 4.350 -0.000 0.000 0.296 315 T C 0.263 174.621 174.700 -0.570 0.000 0.949 315 T CA 0.106 61.846 62.100 -0.600 0.000 1.101 315 T CB 0.697 69.073 68.868 -0.819 0.000 0.905 315 T HN 0.705 nan 8.240 nan 0.000 0.516 316 Q N 2.246 121.857 119.800 -0.315 0.000 2.304 316 Q HA 0.493 4.833 4.340 -0.000 0.000 0.260 316 Q C 0.117 175.960 176.000 -0.261 0.000 0.965 316 Q CA -0.077 55.601 55.803 -0.209 0.000 0.898 316 Q CB 0.496 29.184 28.738 -0.084 0.000 1.196 316 Q HN 0.815 nan 8.270 nan 0.000 0.402 317 G N 3.349 111.866 108.800 -0.471 0.000 2.453 317 G HA2 0.482 4.442 3.960 -0.000 0.000 0.323 317 G HA3 0.482 4.442 3.960 -0.000 0.000 0.323 317 G C -1.999 172.640 174.900 -0.435 0.000 1.198 317 G CA -0.655 43.958 45.100 -0.812 0.000 0.959 317 G HN 0.638 nan 8.290 nan 0.000 0.482 318 W N 2.831 123.971 121.300 -0.267 0.000 2.619 318 W HA 0.352 5.012 4.660 -0.000 0.000 0.327 318 W C -1.405 175.259 176.519 0.242 0.000 1.027 318 W CA -0.710 56.631 57.345 -0.007 0.000 1.233 318 W CB 2.140 31.608 29.460 0.014 0.000 1.370 318 W HN 0.463 nan 8.180 nan 0.000 0.453 319 D N 4.572 124.802 120.400 -0.284 0.000 2.483 319 D HA 0.283 4.923 4.640 -0.000 0.000 0.220 319 D C 1.121 177.215 176.300 -0.343 0.000 1.173 319 D CA 0.313 54.254 54.000 -0.100 0.000 0.964 319 D CB 1.094 41.859 40.800 -0.057 0.000 1.046 319 D HN 0.405 nan 8.370 nan 0.000 0.517 320 A N 5.393 128.210 122.820 -0.005 0.000 1.883 320 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 320 A C -0.372 177.304 177.584 0.154 0.000 1.186 320 A CA 0.925 53.077 52.037 0.191 0.000 0.624 320 A CB -1.191 18.005 19.000 0.328 0.000 0.822 320 A HN 0.475 nan 8.150 nan 0.000 0.444 321 P HA -0.138 nan 4.420 nan 0.000 0.218 321 P C 1.117 178.527 177.300 0.184 0.000 1.148 321 P CA 1.277 64.438 63.100 0.101 0.000 0.822 321 P CB -0.050 31.639 31.700 -0.018 0.000 0.784 322 Q N -1.252 118.620 119.800 0.120 0.000 2.319 322 Q HA 0.051 4.391 4.340 -0.000 0.000 0.209 322 Q C -0.201 175.754 176.000 -0.074 0.000 0.884 322 Q CA -0.023 55.820 55.803 0.067 0.000 0.938 322 Q CB 0.265 29.032 28.738 0.049 0.000 1.098 322 Q HN 0.160 nan 8.270 nan 0.000 0.517 323 E N -0.038 120.096 120.200 -0.109 0.000 2.513 323 E HA -0.149 4.201 4.350 -0.000 0.000 0.257 323 E C -0.678 175.659 176.600 -0.439 0.000 1.098 323 E CA 0.930 57.281 56.400 -0.082 0.000 0.752 323 E CB -2.227 27.572 29.700 0.165 0.000 1.324 323 E HN 0.278 nan 8.360 nan 0.000 0.403 324 V N -3.655 115.702 119.914 -0.929 0.000 2.925 324 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 324 V C -2.543 172.958 176.094 -0.989 0.000 1.104 324 V CA -2.272 59.565 62.300 -0.771 0.000 0.954 324 V CB 2.628 34.258 31.823 -0.322 0.000 1.022 324 V HN -0.163 nan 8.190 nan 0.000 0.427 325 P HA 0.493 nan 4.420 nan 0.000 0.278 325 P C -1.710 175.377 177.300 -0.355 0.000 1.258 325 P CA -0.058 62.819 63.100 -0.371 0.000 0.811 325 P CB 1.063 32.528 31.700 -0.392 0.000 1.063 326 Y N -1.759 118.407 120.300 -0.223 0.000 2.644 326 Y HA 0.863 5.413 4.550 -0.000 0.000 0.338 326 Y C -1.698 174.225 175.900 0.039 0.000 1.119 326 Y CA -1.580 56.396 58.100 -0.207 0.000 1.060 326 Y CB 0.845 38.958 38.460 -0.579 0.000 1.294 326 Y HN 0.645 nan 8.280 nan 0.000 0.472 327 A N 1.342 124.209 122.820 0.079 0.000 2.594 327 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 327 A C -2.189 175.559 177.584 0.273 0.000 1.071 327 A CA -0.743 51.356 52.037 0.103 0.000 0.685 327 A CB 1.280 20.427 19.000 0.246 0.000 1.285 327 A HN 1.358 nan 8.150 nan 0.000 0.405 328 Y N -1.124 119.301 120.300 0.209 0.000 2.571 328 Y HA 0.833 5.383 4.550 -0.000 0.000 0.341 328 Y C -0.884 175.158 175.900 0.238 0.000 1.076 328 Y CA -0.810 57.505 58.100 0.358 0.000 1.029 328 Y CB 1.490 40.175 38.460 0.374 0.000 1.308 328 Y HN 0.810 nan 8.280 nan 0.000 0.461 329 Q N 2.212 122.335 119.800 0.538 0.000 2.327 329 Q HA 0.499 4.838 4.340 -0.000 0.000 0.265 329 Q C 0.295 176.519 176.000 0.374 0.000 0.993 329 Q CA 0.125 56.106 55.803 0.297 0.000 0.885 329 Q CB 1.968 30.734 28.738 0.047 0.000 1.379 329 Q HN 1.516 nan 8.270 nan 0.000 0.408 330 G N 3.766 112.732 108.800 0.276 0.000 2.629 330 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.313 330 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.313 330 G C 0.209 175.256 174.900 0.245 0.000 1.217 330 G CA 0.734 45.970 45.100 0.227 0.000 0.994 330 G HN 0.961 nan 8.290 nan 0.000 0.549 331 N N 0.519 119.349 118.700 0.217 0.000 2.279 331 N HA 0.340 5.080 4.740 -0.000 0.000 0.226 331 N C -0.109 175.537 175.510 0.228 0.000 1.126 331 N CA 0.579 53.743 53.050 0.191 0.000 0.846 331 N CB 0.636 39.199 38.487 0.126 0.000 1.050 331 N HN 0.643 nan 8.380 nan 0.000 0.502 332 V N 0.913 121.019 119.914 0.319 0.000 2.459 332 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 332 V C -1.223 175.160 176.094 0.480 0.000 1.029 332 V CA -0.840 61.643 62.300 0.304 0.000 0.874 332 V CB 1.622 33.579 31.823 0.223 0.000 0.985 332 V HN 0.348 nan 8.190 nan 0.000 0.438 333 W N 4.509 125.925 121.300 0.192 0.000 2.883 333 W HA 0.746 5.406 4.660 -0.000 0.000 0.335 333 W C -1.573 175.089 176.519 0.239 0.000 1.083 333 W CA -0.756 56.764 57.345 0.292 0.000 1.233 333 W CB 1.889 31.446 29.460 0.161 0.000 1.412 333 W HN 0.456 nan 8.180 nan 0.000 0.490 334 V N 6.227 126.165 119.914 0.040 0.000 2.588 334 V HA 0.861 4.981 4.120 -0.000 0.000 0.304 334 V C -0.344 175.682 176.094 -0.114 0.000 1.042 334 V CA -0.479 61.871 62.300 0.084 0.000 0.877 334 V CB 1.474 33.321 31.823 0.040 0.000 0.996 334 V HN 0.715 nan 8.190 nan 0.000 0.425 335 G N 5.790 114.724 108.800 0.225 0.000 2.343 335 G HA2 0.680 4.640 3.960 -0.000 0.000 0.319 335 G HA3 0.680 4.640 3.960 -0.000 0.000 0.319 335 G C -1.240 173.903 174.900 0.404 0.000 1.126 335 G CA -0.138 45.109 45.100 0.246 0.000 0.889 335 G HN 1.264 nan 8.290 nan 0.000 0.457 336 Y N -0.492 119.876 120.300 0.114 0.000 2.958 336 Y HA 0.741 5.291 4.550 -0.000 0.000 0.315 336 Y C -1.566 174.404 175.900 0.118 0.000 1.541 336 Y CA -1.755 56.419 58.100 0.124 0.000 1.087 336 Y CB 0.704 39.269 38.460 0.174 0.000 1.593 336 Y HN 0.420 nan 8.280 nan 0.000 0.446 337 D N 0.627 121.131 120.400 0.173 0.000 2.619 337 D HA 0.470 5.110 4.640 -0.000 0.000 0.241 337 D C -1.128 175.193 176.300 0.036 0.000 1.087 337 D CA -0.536 53.511 54.000 0.078 0.000 0.851 337 D CB 1.460 42.449 40.800 0.316 0.000 1.474 337 D HN 0.722 nan 8.370 nan 0.000 0.478 338 N N -0.228 118.473 118.700 0.003 0.000 3.201 338 N HA 0.261 5.001 4.740 -0.000 0.000 0.344 338 N C 0.412 175.862 175.510 -0.100 0.000 1.465 338 N CA -0.772 52.256 53.050 -0.037 0.000 0.731 338 N CB 0.020 38.686 38.487 0.298 0.000 1.677 338 N HN 0.142 nan 8.380 nan 0.000 0.631 339 V N 0.150 120.044 119.914 -0.033 0.000 2.287 339 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 339 V C 2.542 178.721 176.094 0.141 0.000 1.053 339 V CA 2.276 64.593 62.300 0.029 0.000 1.027 339 V CB -0.860 30.995 31.823 0.055 0.000 0.646 339 V HN 0.786 nan 8.190 nan 0.000 0.447 340 K N 0.658 121.143 120.400 0.141 0.000 2.009 340 K HA -0.229 4.090 4.320 -0.000 0.000 0.210 340 K C 2.442 179.222 176.600 0.299 0.000 1.049 340 K CA 2.082 58.454 56.287 0.142 0.000 0.929 340 K CB -0.290 32.196 32.500 -0.024 0.000 0.714 340 K HN 0.624 nan 8.250 nan 0.000 0.440 341 S N -0.266 115.688 115.700 0.424 0.000 2.383 341 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 341 S C 1.943 176.807 174.600 0.440 0.000 1.026 341 S CA 0.684 59.145 58.200 0.436 0.000 0.981 341 S CB -0.580 62.810 63.200 0.316 0.000 0.818 341 S HN 0.240 nan 8.310 nan 0.000 0.472 342 F N 2.628 122.701 119.950 0.205 0.000 2.126 342 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 342 F C 2.334 178.278 175.800 0.241 0.000 1.096 342 F CA 0.979 59.149 58.000 0.283 0.000 1.255 342 F CB -1.102 38.002 39.000 0.173 0.000 0.997 342 F HN 0.282 nan 8.300 nan 0.000 0.479 343 D N -0.058 120.547 120.400 0.343 0.000 2.117 343 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 343 D C 2.321 178.745 176.300 0.207 0.000 0.982 343 D CA 1.192 55.321 54.000 0.216 0.000 0.828 343 D CB -0.162 40.734 40.800 0.160 0.000 0.967 343 D HN 0.234 nan 8.370 nan 0.000 0.464 344 I N 0.206 120.919 120.570 0.238 0.000 2.163 344 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 344 I C 2.286 178.550 176.117 0.246 0.000 1.085 344 I CA 1.191 62.633 61.300 0.237 0.000 1.347 344 I CB -0.169 37.991 38.000 0.267 0.000 1.044 344 I HN -0.004 nan 8.210 nan 0.000 0.408 345 K N 0.716 121.258 120.400 0.235 0.000 2.097 345 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 345 K C 2.269 179.133 176.600 0.441 0.000 1.050 345 K CA 1.384 57.824 56.287 0.255 0.000 0.938 345 K CB -0.279 32.272 32.500 0.084 0.000 0.718 345 K HN 0.314 nan 8.250 nan 0.000 0.442 346 A N 1.445 124.466 122.820 0.335 0.000 1.883 346 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 346 A C 2.088 179.717 177.584 0.077 0.000 1.186 346 A CA 1.393 53.525 52.037 0.157 0.000 0.624 346 A CB -0.380 18.630 19.000 0.016 0.000 0.822 346 A HN 0.193 nan 8.150 nan 0.000 0.444 347 Q N -1.541 118.313 119.800 0.091 0.000 2.084 347 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 347 Q C 1.878 177.862 176.000 -0.028 0.000 0.978 347 Q CA 1.691 57.474 55.803 -0.033 0.000 0.844 347 Q CB -0.689 28.057 28.738 0.013 0.000 0.898 347 Q HN 0.933 nan 8.270 nan 0.000 0.426 348 W N 1.592 122.918 121.300 0.043 0.000 2.338 348 W HA -0.181 4.479 4.660 -0.000 0.000 0.304 348 W C 1.995 178.608 176.519 0.157 0.000 1.212 348 W CA 1.414 58.856 57.345 0.161 0.000 1.264 348 W CB -0.460 29.100 29.460 0.167 0.000 1.142 348 W HN 0.181 nan 8.180 nan 0.000 0.512 349 L N 1.364 122.721 121.223 0.222 0.000 2.012 349 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 349 L C 2.493 179.287 176.870 -0.126 0.000 1.073 349 L CA 2.156 57.033 54.840 0.062 0.000 0.748 349 L CB -0.608 41.621 42.059 0.283 0.000 0.891 349 L HN -0.048 nan 8.230 nan 0.000 0.431 350 K N -1.132 119.164 120.400 -0.173 0.000 2.026 350 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 350 K C 1.916 178.480 176.600 -0.059 0.000 1.048 350 K CA 1.906 58.112 56.287 -0.135 0.000 0.929 350 K CB -0.494 31.885 32.500 -0.202 0.000 0.713 350 K HN 0.544 nan 8.250 nan 0.000 0.439 351 H N 0.354 119.358 119.070 -0.111 0.000 2.426 351 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 351 H C 1.532 176.694 175.328 -0.277 0.000 1.107 351 H CA 0.902 56.865 56.048 -0.142 0.000 1.298 351 H CB 0.140 29.842 29.762 -0.099 0.000 1.377 351 H HN 0.229 nan 8.280 nan 0.000 0.519 352 N N 0.464 118.935 118.700 -0.382 0.000 2.336 352 N HA -0.023 4.716 4.740 -0.000 0.000 0.189 352 N C -0.242 174.796 175.510 -0.786 0.000 1.113 352 N CA 0.245 52.871 53.050 -0.707 0.000 0.858 352 N CB 0.556 38.333 38.487 -1.183 0.000 0.970 352 N HN 0.284 nan 8.380 nan 0.000 0.471 353 K N 0.125 120.294 120.400 -0.384 0.000 3.071 353 K HA -0.173 4.147 4.320 -0.000 0.000 0.265 353 K C -0.523 175.986 176.600 -0.150 0.000 1.060 353 K CA 0.400 56.587 56.287 -0.166 0.000 0.767 353 K CB -1.997 30.415 32.500 -0.147 0.000 1.241 353 K HN 0.161 nan 8.250 nan 0.000 0.486 354 F N -0.316 119.683 119.950 0.082 0.000 2.435 354 F HA 0.162 4.689 4.527 -0.000 0.000 0.316 354 F C 2.256 178.183 175.800 0.213 0.000 1.220 354 F CA 0.016 58.079 58.000 0.105 0.000 1.241 354 F CB 0.444 39.486 39.000 0.069 0.000 1.234 354 F HN 0.091 nan 8.300 nan 0.000 0.569 355 G N -0.226 108.824 108.800 0.416 0.000 2.484 355 G HA2 0.369 4.329 3.960 -0.000 0.000 0.218 355 G HA3 0.369 4.329 3.960 -0.000 0.000 0.218 355 G C 0.495 175.609 174.900 0.355 0.000 1.130 355 G CA 0.671 45.965 45.100 0.322 0.000 0.784 355 G HN 1.110 nan 8.290 nan 0.000 0.543 356 G N -1.612 107.410 108.800 0.370 0.000 2.332 356 G HA2 0.555 4.515 3.960 -0.000 0.000 0.265 356 G HA3 0.555 4.515 3.960 -0.000 0.000 0.265 356 G C -1.350 173.658 174.900 0.181 0.000 1.329 356 G CA -0.127 45.136 45.100 0.272 0.000 0.949 356 G HN 1.129 nan 8.290 nan 0.000 0.476 357 A N -0.702 122.167 122.820 0.082 0.000 2.401 357 A HA 0.952 5.271 4.320 -0.000 0.000 0.310 357 A C -0.260 177.379 177.584 0.091 0.000 1.075 357 A CA 0.258 52.343 52.037 0.080 0.000 0.746 357 A CB 1.548 20.355 19.000 -0.323 0.000 1.277 357 A HN 2.180 nan 8.150 nan 0.000 0.425 358 M N 0.676 120.416 119.600 0.234 0.000 2.602 358 M HA 0.845 5.324 4.480 -0.000 0.000 0.312 358 M C -1.427 175.102 176.300 0.382 0.000 1.181 358 M CA -0.735 54.717 55.300 0.253 0.000 0.910 358 M CB 1.637 34.410 32.600 0.288 0.000 1.723 358 M HN 0.233 nan 8.290 nan 0.000 0.459 359 V N 1.998 122.147 119.914 0.392 0.000 2.483 359 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 359 V C -1.676 174.713 176.094 0.493 0.000 1.027 359 V CA -0.346 62.205 62.300 0.417 0.000 0.855 359 V CB 1.817 33.805 31.823 0.274 0.000 0.995 359 V HN 0.940 nan 8.190 nan 0.000 0.424 360 W N 5.916 127.385 121.300 0.280 0.000 2.318 360 W HA 0.798 5.458 4.660 -0.000 0.000 0.315 360 W C -0.481 176.145 176.519 0.178 0.000 1.033 360 W CA -0.454 56.980 57.345 0.149 0.000 1.275 360 W CB 1.650 31.099 29.460 -0.018 0.000 1.250 360 W HN 0.695 nan 8.180 nan 0.000 0.421 361 A N 5.532 128.282 122.820 -0.116 0.000 2.527 361 A HA 0.419 4.739 4.320 -0.000 0.000 0.293 361 A C 0.301 177.748 177.584 -0.227 0.000 1.117 361 A CA -0.688 51.075 52.037 -0.457 0.000 0.723 361 A CB 1.609 19.905 19.000 -1.173 0.000 1.313 361 A HN 0.706 nan 8.150 nan 0.000 0.411 362 I N -0.098 120.334 120.570 -0.230 0.000 2.264 362 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 362 I C 1.719 177.608 176.117 -0.381 0.000 1.111 362 I CA 2.616 63.830 61.300 -0.143 0.000 1.382 362 I CB -0.039 37.912 38.000 -0.081 0.000 1.060 362 I HN 0.892 nan 8.210 nan 0.000 0.418 363 D N -0.120 119.803 120.400 -0.794 0.000 2.363 363 D HA -0.134 4.505 4.640 -0.000 0.000 0.220 363 D C 1.724 177.858 176.300 -0.277 0.000 0.994 363 D CA 0.726 54.047 54.000 -1.132 0.000 0.890 363 D CB -0.260 39.832 40.800 -1.179 0.000 0.906 363 D HN 0.393 nan 8.370 nan 0.000 0.530 364 L N -0.631 120.530 121.223 -0.102 0.000 2.556 364 L HA 0.187 4.527 4.340 -0.000 0.000 0.226 364 L C 0.903 177.926 176.870 0.255 0.000 1.089 364 L CA -0.276 54.628 54.840 0.106 0.000 0.864 364 L CB -0.071 42.014 42.059 0.044 0.000 1.067 364 L HN -0.005 nan 8.230 nan 0.000 0.477 365 D N 0.803 121.352 120.400 0.248 0.000 2.361 365 D HA -0.077 4.563 4.640 -0.000 0.000 0.239 365 D C -0.136 176.359 176.300 0.324 0.000 1.200 365 D CA 0.025 54.206 54.000 0.302 0.000 0.915 365 D CB 0.875 41.866 40.800 0.317 0.000 1.170 365 D HN -0.113 nan 8.370 nan 0.000 0.444 366 D N 1.508 122.054 120.400 0.243 0.000 2.600 366 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 366 D C 1.048 177.186 176.300 -0.269 0.000 1.119 366 D CA -0.264 53.726 54.000 -0.017 0.000 1.051 366 D CB -0.929 39.916 40.800 0.074 0.000 1.106 366 D HN 0.339 nan 8.370 nan 0.000 0.491 367 F N 0.335 120.008 119.950 -0.461 0.000 2.171 367 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 367 F C 2.190 177.645 175.800 -0.576 0.000 1.090 367 F CA 1.207 58.624 58.000 -0.972 0.000 1.293 367 F CB -1.422 37.150 39.000 -0.713 0.000 1.013 367 F HN 0.181 nan 8.300 nan 0.000 0.486 368 T N -3.075 110.970 114.554 -0.849 0.000 2.985 368 T HA 0.294 4.644 4.350 -0.000 0.000 0.266 368 T C 1.955 176.491 174.700 -0.274 0.000 1.076 368 T CA 0.852 62.665 62.100 -0.478 0.000 1.135 368 T CB -0.711 67.843 68.868 -0.523 0.000 0.890 368 T HN 0.967 nan 8.240 nan 0.000 0.480 369 G N 0.899 109.552 108.800 -0.246 0.000 2.179 369 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 369 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 369 G C 1.068 175.905 174.900 -0.106 0.000 0.977 369 G CA 1.171 46.199 45.100 -0.119 0.000 0.641 369 G HN 1.055 nan 8.290 nan 0.000 0.533 370 T N -2.889 111.571 114.554 -0.156 0.000 3.067 370 T HA 0.355 4.705 4.350 -0.000 0.000 0.257 370 T C 1.868 176.375 174.700 -0.321 0.000 1.105 370 T CA 1.345 63.291 62.100 -0.256 0.000 1.104 370 T CB -0.192 68.444 68.868 -0.387 0.000 0.925 370 T HN 0.211 nan 8.240 nan 0.000 0.498 371 F N 0.800 120.616 119.950 -0.224 0.000 2.262 371 F HA 0.286 4.813 4.527 -0.000 0.000 0.292 371 F C 2.502 178.203 175.800 -0.164 0.000 1.081 371 F CA -0.110 57.779 58.000 -0.185 0.000 1.355 371 F CB -0.261 38.633 39.000 -0.177 0.000 1.069 371 F HN 0.257 nan 8.300 nan 0.000 0.506 372 c N -0.868 117.755 118.600 0.038 0.000 2.865 372 c HA 0.200 4.770 4.570 -0.000 0.000 0.280 372 c C 0.420 174.507 174.090 -0.004 0.000 1.255 372 c CA -0.505 55.813 56.329 -0.018 0.000 1.705 372 c CB -1.039 41.463 42.510 -0.014 0.000 2.080 372 c HN 0.516 nan 8.230 nan 0.000 0.591 373 N N 1.379 120.070 118.700 -0.014 0.000 2.740 373 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 373 N C 0.042 175.559 175.510 0.011 0.000 1.062 373 N CA 0.807 53.846 53.050 -0.018 0.000 0.704 373 N CB -1.499 36.968 38.487 -0.033 0.000 0.968 373 N HN 0.724 nan 8.380 nan 0.000 0.547 374 Q N -0.535 119.288 119.800 0.037 0.000 2.135 374 Q HA 0.400 4.740 4.340 -0.000 0.000 0.222 374 Q C 0.970 177.006 176.000 0.060 0.000 0.808 374 Q CA 0.297 56.137 55.803 0.061 0.000 1.049 374 Q CB 1.205 30.008 28.738 0.109 0.000 1.168 374 Q HN 0.539 nan 8.270 nan 0.000 0.483 375 G N 1.713 110.536 108.800 0.039 0.000 2.707 375 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 375 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 375 G C -0.990 173.937 174.900 0.045 0.000 1.315 375 G CA -1.030 44.096 45.100 0.042 0.000 0.832 375 G HN 0.110 nan 8.290 nan 0.000 0.573 376 K N -0.382 120.052 120.400 0.056 0.000 2.326 376 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 376 K C 0.256 176.968 176.600 0.187 0.000 1.018 376 K CA -0.034 56.273 56.287 0.033 0.000 0.962 376 K CB 0.175 32.720 32.500 0.074 0.000 0.953 376 K HN 0.693 nan 8.250 nan 0.000 0.475 377 F N 1.223 121.253 119.950 0.133 0.000 2.829 377 F HA -0.184 4.343 4.527 -0.000 0.000 0.237 377 F C -1.388 174.465 175.800 0.089 0.000 1.017 377 F CA -0.264 57.816 58.000 0.133 0.000 0.882 377 F CB -1.214 37.863 39.000 0.128 0.000 0.795 377 F HN 0.616 nan 8.300 nan 0.000 0.848 378 P HA -0.177 nan 4.420 nan 0.000 0.216 378 P C 1.844 179.174 177.300 0.051 0.000 1.153 378 P CA 1.519 64.696 63.100 0.129 0.000 0.848 378 P CB 0.257 32.047 31.700 0.149 0.000 0.787 379 L N -0.944 120.243 121.223 -0.059 0.000 2.027 379 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 379 L C 2.821 179.753 176.870 0.104 0.000 1.074 379 L CA 1.413 56.098 54.840 -0.258 0.000 0.745 379 L CB -0.852 40.772 42.059 -0.725 0.000 0.898 379 L HN -0.143 nan 8.230 nan 0.000 0.433 380 I N -0.779 119.896 120.570 0.174 0.000 2.315 380 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 380 I C 2.587 178.769 176.117 0.109 0.000 1.117 380 I CA 0.824 62.227 61.300 0.171 0.000 1.404 380 I CB -0.252 37.825 38.000 0.128 0.000 1.071 380 I HN 0.143 nan 8.210 nan 0.000 0.419 381 S N 0.329 116.106 115.700 0.128 0.000 2.383 381 S HA -0.173 4.296 4.470 -0.000 0.000 0.229 381 S C 2.067 176.714 174.600 0.079 0.000 1.030 381 S CA 1.905 60.163 58.200 0.096 0.000 1.002 381 S CB -0.417 62.857 63.200 0.123 0.000 0.829 381 S HN 0.471 nan 8.310 nan 0.000 0.467 382 T N 2.874 117.488 114.554 0.099 0.000 2.746 382 T HA 0.011 4.360 4.350 -0.000 0.000 0.267 382 T C 1.710 176.455 174.700 0.076 0.000 1.039 382 T CA 0.996 63.158 62.100 0.103 0.000 1.142 382 T CB -0.381 68.576 68.868 0.148 0.000 0.866 382 T HN 0.285 nan 8.240 nan 0.000 0.444 383 L N 0.570 121.829 121.223 0.060 0.000 2.072 383 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 383 L C 2.704 179.540 176.870 -0.055 0.000 1.079 383 L CA 1.238 56.037 54.840 -0.069 0.000 0.752 383 L CB -0.518 41.420 42.059 -0.201 0.000 0.906 383 L HN 0.213 nan 8.230 nan 0.000 0.436 384 K N 0.959 121.349 120.400 -0.017 0.000 2.032 384 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 384 K C 2.249 178.851 176.600 0.004 0.000 1.048 384 K CA 1.765 58.047 56.287 -0.008 0.000 0.927 384 K CB -0.008 32.491 32.500 -0.001 0.000 0.712 384 K HN 0.106 nan 8.250 nan 0.000 0.441 385 K N -0.119 120.290 120.400 0.014 0.000 2.001 385 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 385 K C 2.002 178.608 176.600 0.011 0.000 1.048 385 K CA 1.283 57.582 56.287 0.020 0.000 0.932 385 K CB -0.211 32.308 32.500 0.031 0.000 0.715 385 K HN 0.237 nan 8.250 nan 0.000 0.437 386 A N 0.959 123.777 122.820 -0.003 0.000 1.969 386 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 386 A C 1.804 179.351 177.584 -0.062 0.000 1.169 386 A CA 1.026 53.048 52.037 -0.024 0.000 0.635 386 A CB -0.334 18.652 19.000 -0.024 0.000 0.810 386 A HN 0.339 nan 8.150 nan 0.000 0.445 387 L N -0.820 120.360 121.223 -0.071 0.000 2.629 387 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 387 L C 1.400 178.332 176.870 0.103 0.000 1.151 387 L CA 0.371 55.165 54.840 -0.077 0.000 0.924 387 L CB -0.300 41.695 42.059 -0.106 0.000 1.137 387 L HN 0.536 nan 8.230 nan 0.000 0.457 388 G N 0.643 109.485 108.800 0.069 0.000 2.198 388 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.257 388 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.257 388 G C 0.444 175.386 174.900 0.071 0.000 1.042 388 G CA 0.205 45.355 45.100 0.085 0.000 0.791 388 G HN 0.394 nan 8.290 nan 0.000 0.502 389 L N -0.605 120.649 121.223 0.052 0.000 2.693 389 L HA 0.212 4.552 4.340 -0.000 0.000 0.235 389 L C 2.410 179.291 176.870 0.019 0.000 1.127 389 L CA -0.186 54.675 54.840 0.036 0.000 0.914 389 L CB 0.145 42.223 42.059 0.033 0.000 1.193 389 L HN 0.101 nan 8.230 nan 0.000 0.502 390 Q N 0.540 120.352 119.800 0.020 0.000 2.124 390 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 390 Q C 2.226 178.232 176.000 0.010 0.000 0.977 390 Q CA 1.893 57.705 55.803 0.015 0.000 0.850 390 Q CB -0.136 28.613 28.738 0.019 0.000 0.901 390 Q HN 0.572 nan 8.270 nan 0.000 0.429 391 S N -0.888 114.820 115.700 0.013 0.000 2.605 391 S HA 0.388 4.858 4.470 -0.000 0.000 0.217 391 S C 0.753 175.355 174.600 0.003 0.000 0.958 391 S CA 0.016 58.221 58.200 0.008 0.000 0.919 391 S CB 0.049 63.255 63.200 0.011 0.000 0.780 391 S HN 0.272 nan 8.310 nan 0.000 0.507 392 A N 2.074 124.896 122.820 0.003 0.000 2.531 392 A HA 0.440 4.760 4.320 -0.000 0.000 0.236 392 A C 0.643 178.219 177.584 -0.014 0.000 1.062 392 A CA 0.007 52.042 52.037 -0.003 0.000 0.760 392 A CB -0.165 18.833 19.000 -0.004 0.000 0.995 392 A HN 0.557 nan 8.150 nan 0.000 0.501 393 S N 0.691 116.381 115.700 -0.017 0.000 2.544 393 S HA 0.158 4.628 4.470 -0.000 0.000 0.290 393 S C -0.176 174.403 174.600 -0.034 0.000 1.276 393 S CA -0.029 58.157 58.200 -0.023 0.000 1.075 393 S CB -0.373 62.813 63.200 -0.023 0.000 0.849 393 S HN 0.985 nan 8.310 nan 0.000 0.494 394 c N 5.745 124.324 118.600 -0.034 0.000 2.801 394 c HA 0.650 5.220 4.570 -0.000 0.000 0.296 394 c C -0.357 173.707 174.090 -0.043 0.000 1.054 394 c CA -0.282 56.020 56.329 -0.044 0.000 1.442 394 c CB -0.440 42.043 42.510 -0.045 0.000 1.860 394 c HN 0.999 nan 8.230 nan 0.000 0.459 395 T N 2.779 117.305 114.554 -0.047 0.000 2.933 395 T HA 0.638 4.988 4.350 -0.000 0.000 0.305 395 T C -0.015 174.653 174.700 -0.052 0.000 1.092 395 T CA -0.270 61.804 62.100 -0.044 0.000 1.008 395 T CB 1.699 70.546 68.868 -0.036 0.000 1.102 395 T HN 0.839 nan 8.240 nan 0.000 0.469 396 A N 4.266 127.055 122.820 -0.052 0.000 2.555 396 A HA 0.483 4.802 4.320 -0.000 0.000 0.233 396 A C -1.910 175.642 177.584 -0.052 0.000 1.060 396 A CA -0.618 51.385 52.037 -0.056 0.000 0.759 396 A CB -0.560 18.409 19.000 -0.052 0.000 0.995 396 A HN 0.560 nan 8.150 nan 0.000 0.506 397 P HA 0.347 nan 4.420 nan 0.000 0.272 397 P C 0.187 177.461 177.300 -0.044 0.000 1.240 397 P CA 0.158 63.227 63.100 -0.052 0.000 0.791 397 P CB 0.597 32.262 31.700 -0.059 0.000 0.978 398 A N 0.000 122.797 122.820 -0.039 0.000 2.254 398 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 398 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 398 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486