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 3dl9_1_A DATA FIRST_RESID 38 DATA SEQUENCE GFPPGPPGLP FIGNIYSLAA SSELPHVYMR KQSQVYGEIF SLDLGGISTV DATA SEQUENCE VLNGYDVVKE CLVHQSEIFA DRPCLPLFMK MTKMGGLLNS RYGRGWVDHR DATA SEQUENCE RLAVNSFRYF GYGQKSFESK ILEETKFFND AIETYKGRPF DFKQLITNAV DATA SEQUENCE SNITNLIIFG ERFTYEDTDF QHMIELFSEN VELAASASVF LYNAFPWIGI DATA SEQUENCE LPFGKHQQLF RNAAVVYDFL SRLIEKASVN RKPQLPQHFV DAYLDEMDQG DATA SEQUENCE KNDPSSTFSK ENLIFSVGEL IIAGTETTTN VLRWAILFMA LYPNIQGQVQ DATA SEQUENCE KEIDLIMGPN GKPSWDDKCK MPYTEAVLHE VLRFCNIVPL GIFHATSEDA DATA SEQUENCE VVRGYSIPKG TTVITNLYSV HFDEKYWRDP EVFHPERFLD SSGYFAKKEA DATA SEQUENCE LVPFSLGRRH CLGEHLARME MFLFFTALLQ RFHLHFPHEL VPDLKPRLGM DATA SEQUENCE TLQPQPYLIC AERRH 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 38 G C 0.000 175.107 174.900 0.345 0.000 0.946 38 G CA 0.000 45.242 45.100 0.236 0.000 0.502 39 F N 3.714 123.733 119.950 0.115 0.000 2.418 39 F HA 0.605 5.133 4.527 0.001 0.000 0.341 39 F C -1.789 173.970 175.800 -0.069 0.000 1.120 39 F CA -1.950 56.072 58.000 0.036 0.000 1.232 39 F CB 1.129 40.128 39.000 -0.001 0.000 1.175 39 F HN 0.051 nan 8.300 nan 0.000 0.569 40 P HA 0.154 nan 4.420 nan 0.000 0.269 40 P C -2.542 174.481 177.300 -0.462 0.000 1.209 40 P CA -0.792 61.674 63.100 -1.056 0.000 0.776 40 P CB 0.065 31.084 31.700 -1.135 0.000 0.876 41 P HA 0.404 nan 4.420 nan 0.000 0.277 41 P C -0.196 177.022 177.300 -0.137 0.000 1.271 41 P CA 0.048 63.122 63.100 -0.042 0.000 0.795 41 P CB 0.882 32.662 31.700 0.132 0.000 1.101 42 G N -1.318 107.272 108.800 -0.351 0.000 2.349 42 G HA2 0.416 4.377 3.960 0.001 0.000 0.294 42 G HA3 0.416 4.377 3.960 0.001 0.000 0.294 42 G C -3.292 170.991 174.900 -1.028 0.000 1.380 42 G CA -0.848 43.738 45.100 -0.857 0.000 0.811 42 G HN 0.378 nan 8.290 nan 0.000 0.519 43 P HA 0.317 nan 4.420 nan 0.000 0.271 43 P C -2.532 174.719 177.300 -0.082 0.000 1.218 43 P CA -0.846 62.053 63.100 -0.335 0.000 0.780 43 P CB 0.840 32.479 31.700 -0.102 0.000 0.901 44 P HA 0.431 nan 4.420 nan 0.000 0.279 44 P C -0.125 177.233 177.300 0.097 0.000 1.252 44 P CA -0.004 63.133 63.100 0.060 0.000 0.811 44 P CB 1.276 33.022 31.700 0.076 0.000 1.035 45 G N 0.266 109.127 108.800 0.101 0.000 2.782 45 G HA2 0.525 4.486 3.960 0.001 0.000 0.304 45 G HA3 0.525 4.486 3.960 0.001 0.000 0.304 45 G C -1.026 173.936 174.900 0.105 0.000 1.315 45 G CA -0.995 44.191 45.100 0.143 0.000 0.791 45 G HN 0.426 nan 8.290 nan 0.000 0.519 46 L N 1.803 123.082 121.223 0.095 0.000 2.452 46 L HA 0.303 4.644 4.340 0.001 0.000 0.267 46 L C -1.625 175.299 176.870 0.091 0.000 1.188 46 L CA -1.426 53.438 54.840 0.040 0.000 0.821 46 L CB 0.454 42.477 42.059 -0.060 0.000 1.102 46 L HN 0.286 nan 8.230 nan 0.000 0.470 47 P HA -0.032 nan 4.420 nan 0.000 0.270 47 P C 0.288 177.755 177.300 0.278 0.000 1.223 47 P CA -0.050 63.136 63.100 0.144 0.000 0.785 47 P CB 0.746 32.508 31.700 0.103 0.000 0.923 48 F N 0.665 120.678 119.950 0.105 0.000 2.540 48 F HA -0.351 4.177 4.527 0.002 0.000 0.722 48 F C 1.361 177.363 175.800 0.337 0.000 0.486 48 F CA 2.405 60.523 58.000 0.197 0.000 0.756 48 F CB -1.805 37.251 39.000 0.094 0.000 1.620 48 F HN 0.338 nan 8.300 nan 0.000 0.271 49 I N -0.331 120.389 120.570 0.250 0.000 3.419 49 I HA 0.492 4.663 4.170 0.001 0.000 0.286 49 I C 1.649 177.814 176.117 0.081 0.000 1.268 49 I CA 0.900 62.284 61.300 0.139 0.000 1.414 49 I CB -0.728 37.408 38.000 0.227 0.000 1.074 49 I HN 0.971 nan 8.210 nan 0.000 0.457 50 G N 3.168 112.028 108.800 0.100 0.000 2.634 50 G HA2 -0.426 3.535 3.960 0.001 0.000 0.309 50 G HA3 -0.426 3.535 3.960 0.001 0.000 0.309 50 G C 0.300 175.253 174.900 0.089 0.000 1.265 50 G CA 0.984 46.130 45.100 0.077 0.000 0.998 50 G HN 0.586 nan 8.290 nan 0.000 0.551 51 N N 0.759 119.486 118.700 0.045 0.000 2.398 51 N HA 0.288 5.029 4.740 0.001 0.000 0.188 51 N C 2.158 177.620 175.510 -0.081 0.000 1.122 51 N CA 0.466 53.526 53.050 0.017 0.000 0.866 51 N CB 0.061 38.569 38.487 0.037 0.000 0.970 51 N HN 0.521 nan 8.380 nan 0.000 0.462 52 I N 0.126 120.656 120.570 -0.066 0.000 2.248 52 I HA -0.356 3.815 4.170 0.001 0.000 0.248 52 I C 2.054 178.116 176.117 -0.091 0.000 1.107 52 I CA 1.236 62.459 61.300 -0.129 0.000 1.373 52 I CB -0.284 37.687 38.000 -0.049 0.000 1.055 52 I HN 0.270 nan 8.210 nan 0.000 0.418 53 Y N 1.975 122.222 120.300 -0.088 0.000 2.097 53 Y HA -0.293 4.258 4.550 0.001 0.000 0.282 53 Y C 2.783 178.604 175.900 -0.132 0.000 1.152 53 Y CA 1.751 59.807 58.100 -0.072 0.000 1.136 53 Y CB -0.574 37.877 38.460 -0.015 0.000 0.975 53 Y HN 0.096 nan 8.280 nan 0.000 0.498 54 S N 0.966 116.474 115.700 -0.321 0.000 2.359 54 S HA -0.263 4.208 4.470 0.001 0.000 0.222 54 S C 2.148 176.303 174.600 -0.743 0.000 1.038 54 S CA 1.879 59.807 58.200 -0.453 0.000 1.051 54 S CB -1.014 62.079 63.200 -0.179 0.000 0.944 54 S HN 0.494 nan 8.310 nan 0.000 0.433 55 L N 1.299 122.052 121.223 -0.784 0.000 1.990 55 L HA -0.240 4.101 4.340 0.001 0.000 0.213 55 L C 2.897 179.444 176.870 -0.537 0.000 1.072 55 L CA 1.477 55.840 54.840 -0.794 0.000 0.755 55 L CB -0.826 40.870 42.059 -0.605 0.000 0.889 55 L HN 0.384 nan 8.230 nan 0.000 0.432 56 A N -0.215 122.348 122.820 -0.428 0.000 1.877 56 A HA -0.166 4.155 4.320 0.001 0.000 0.216 56 A C 2.447 179.839 177.584 -0.319 0.000 1.186 56 A CA 1.773 53.629 52.037 -0.302 0.000 0.620 56 A CB -0.808 18.076 19.000 -0.193 0.000 0.822 56 A HN 0.424 nan 8.150 nan 0.000 0.443 57 A N -0.823 121.701 122.820 -0.494 0.000 2.121 57 A HA 0.170 4.491 4.320 0.001 0.000 0.218 57 A C 1.598 179.001 177.584 -0.301 0.000 1.154 57 A CA 1.026 52.783 52.037 -0.465 0.000 0.679 57 A CB -0.624 17.854 19.000 -0.870 0.000 0.795 57 A HN 0.442 nan 8.150 nan 0.000 0.458 58 S N -0.275 115.234 115.700 -0.317 0.000 2.576 58 S HA 0.242 4.712 4.470 0.001 0.000 0.276 58 S C 1.374 175.891 174.600 -0.139 0.000 1.339 58 S CA 0.086 58.167 58.200 -0.198 0.000 1.039 58 S CB 0.736 63.797 63.200 -0.231 0.000 0.902 58 S HN 0.466 nan 8.310 nan 0.000 0.516 59 S N 2.611 118.261 115.700 -0.083 0.000 2.453 59 S HA 0.046 4.517 4.470 0.001 0.000 0.231 59 S C 0.461 175.015 174.600 -0.077 0.000 1.005 59 S CA 0.440 58.600 58.200 -0.068 0.000 0.949 59 S CB -0.144 63.031 63.200 -0.043 0.000 0.774 59 S HN 0.681 nan 8.310 nan 0.000 0.510 60 E N 1.172 121.325 120.200 -0.079 0.000 2.349 60 E HA 0.364 4.715 4.350 0.001 0.000 0.265 60 E C -0.052 176.451 176.600 -0.162 0.000 1.064 60 E CA -0.344 55.991 56.400 -0.109 0.000 0.886 60 E CB 0.646 30.307 29.700 -0.064 0.000 1.036 60 E HN 0.250 nan 8.360 nan 0.000 0.413 61 L N 3.013 124.084 121.223 -0.253 0.000 2.452 61 L HA 0.056 4.397 4.340 0.001 0.000 0.267 61 L C -1.247 175.410 176.870 -0.354 0.000 1.188 61 L CA -1.389 53.270 54.840 -0.302 0.000 0.821 61 L CB 0.083 41.926 42.059 -0.359 0.000 1.102 61 L HN 0.280 nan 8.230 nan 0.000 0.470 62 P HA -0.218 nan 4.420 nan 0.000 0.216 62 P C 1.290 178.581 177.300 -0.015 0.000 1.153 62 P CA 1.544 64.606 63.100 -0.063 0.000 0.858 62 P CB -0.161 31.550 31.700 0.019 0.000 0.789 63 H N -1.669 117.362 119.070 -0.066 0.000 2.423 63 H HA 0.005 4.562 4.556 0.001 0.000 0.297 63 H C 1.652 176.896 175.328 -0.141 0.000 1.075 63 H CA 1.037 57.026 56.048 -0.098 0.000 1.342 63 H CB -1.325 28.294 29.762 -0.239 0.000 1.395 63 H HN -0.013 nan 8.280 nan 0.000 0.530 64 V N 1.269 120.780 119.914 -0.671 0.000 2.283 64 V HA -0.254 3.866 4.120 0.001 0.000 0.243 64 V C 2.549 178.592 176.094 -0.085 0.000 1.039 64 V CA 1.734 63.816 62.300 -0.363 0.000 1.016 64 V CB -1.151 30.388 31.823 -0.473 0.000 0.650 64 V HN 0.324 nan 8.190 nan 0.000 0.449 65 Y N 0.699 120.886 120.300 -0.188 0.000 2.102 65 Y HA -0.355 4.196 4.550 0.002 0.000 0.280 65 Y C 2.455 178.349 175.900 -0.010 0.000 1.178 65 Y CA 2.308 60.349 58.100 -0.098 0.000 1.146 65 Y CB -0.327 38.064 38.460 -0.115 0.000 0.968 65 Y HN 0.167 nan 8.280 nan 0.000 0.504 66 M N -0.636 119.003 119.600 0.065 0.000 2.175 66 M HA -0.166 4.315 4.480 0.001 0.000 0.264 66 M C 2.443 178.820 176.300 0.129 0.000 1.063 66 M CA 1.755 57.160 55.300 0.175 0.000 1.119 66 M CB -0.284 32.510 32.600 0.324 0.000 1.377 66 M HN 0.193 nan 8.290 nan 0.000 0.415 67 R N 0.839 121.412 120.500 0.121 0.000 2.066 67 R HA -0.128 4.213 4.340 0.001 0.000 0.232 67 R C 2.019 178.317 176.300 -0.002 0.000 1.131 67 R CA 1.520 57.696 56.100 0.128 0.000 0.955 67 R CB 0.017 30.454 30.300 0.228 0.000 0.851 67 R HN 0.255 nan 8.270 nan 0.000 0.432 68 K N -0.056 120.297 120.400 -0.078 0.000 2.032 68 K HA -0.178 4.143 4.320 0.001 0.000 0.209 68 K C 2.206 178.655 176.600 -0.252 0.000 1.048 68 K CA 1.494 57.693 56.287 -0.146 0.000 0.927 68 K CB -0.052 32.353 32.500 -0.157 0.000 0.712 68 K HN 0.206 nan 8.250 nan 0.000 0.441 69 Q N 0.240 119.775 119.800 -0.441 0.000 2.170 69 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 69 Q C 2.167 177.830 176.000 -0.562 0.000 0.976 69 Q CA 1.757 57.207 55.803 -0.588 0.000 0.858 69 Q CB -0.291 27.829 28.738 -1.031 0.000 0.907 69 Q HN 0.400 nan 8.270 nan 0.000 0.433 70 S N -0.115 115.361 115.700 -0.373 0.000 2.428 70 S HA -0.131 4.340 4.470 0.001 0.000 0.230 70 S C 1.788 176.349 174.600 -0.066 0.000 1.014 70 S CA 0.665 58.805 58.200 -0.099 0.000 0.957 70 S CB -0.136 63.168 63.200 0.174 0.000 0.784 70 S HN 0.338 nan 8.310 nan 0.000 0.499 71 Q N 0.410 120.153 119.800 -0.095 0.000 2.291 71 Q HA 0.020 4.361 4.340 0.001 0.000 0.206 71 Q C 1.977 177.892 176.000 -0.141 0.000 0.976 71 Q CA 1.392 57.145 55.803 -0.084 0.000 0.875 71 Q CB -0.198 28.500 28.738 -0.068 0.000 0.927 71 Q HN 0.547 nan 8.270 nan 0.000 0.450 72 V N -1.435 118.340 119.914 -0.232 0.000 2.672 72 V HA -0.103 4.018 4.120 0.001 0.000 0.242 72 V C 0.931 176.719 176.094 -0.510 0.000 1.059 72 V CA 1.202 63.259 62.300 -0.404 0.000 1.081 72 V CB -0.122 31.360 31.823 -0.569 0.000 0.752 72 V HN 0.296 nan 8.190 nan 0.000 0.472 73 Y N 0.470 120.648 120.300 -0.203 0.000 2.449 73 Y HA 0.560 5.111 4.550 0.001 0.000 0.254 73 Y C 1.256 177.143 175.900 -0.023 0.000 1.140 73 Y CA 0.560 58.581 58.100 -0.131 0.000 1.272 73 Y CB 0.714 39.043 38.460 -0.218 0.000 1.114 73 Y HN 0.353 nan 8.280 nan 0.000 0.525 74 G N 0.449 109.304 108.800 0.091 0.000 2.541 74 G HA2 -0.198 3.762 3.960 0.001 0.000 0.686 74 G HA3 -0.198 3.762 3.960 0.001 0.000 0.686 74 G C 0.080 175.091 174.900 0.185 0.000 1.286 74 G CA -0.375 44.801 45.100 0.127 0.000 0.894 74 G HN 0.207 nan 8.290 nan 0.000 0.575 75 E N -0.906 119.381 120.200 0.144 0.000 2.110 75 E HA -0.054 4.297 4.350 0.001 0.000 0.193 75 E C 1.488 178.157 176.600 0.115 0.000 0.988 75 E CA 1.341 57.817 56.400 0.127 0.000 0.804 75 E CB 0.340 30.085 29.700 0.075 0.000 0.745 75 E HN 0.522 nan 8.360 nan 0.000 0.458 76 I N 0.977 121.607 120.570 0.100 0.000 2.382 76 I HA 0.277 4.448 4.170 0.001 0.000 0.285 76 I C -1.048 175.039 176.117 -0.050 0.000 1.007 76 I CA -0.906 60.378 61.300 -0.027 0.000 1.142 76 I CB 0.287 38.265 38.000 -0.036 0.000 1.289 76 I HN -0.135 nan 8.210 nan 0.000 0.453 77 F N 5.141 124.968 119.950 -0.205 0.000 2.664 77 F HA 0.846 5.373 4.527 0.001 0.000 0.329 77 F C -0.879 174.739 175.800 -0.303 0.000 1.090 77 F CA -0.801 57.040 58.000 -0.265 0.000 0.978 77 F CB 1.157 40.068 39.000 -0.148 0.000 1.378 77 F HN 0.353 nan 8.300 nan 0.000 0.495 78 S N 1.181 116.794 115.700 -0.146 0.000 2.566 78 S HA 0.860 5.331 4.470 0.001 0.000 0.298 78 S C -1.453 173.159 174.600 0.019 0.000 1.083 78 S CA -0.735 57.345 58.200 -0.200 0.000 0.978 78 S CB 1.780 64.860 63.200 -0.201 0.000 1.073 78 S HN 0.855 nan 8.310 nan 0.000 0.491 79 L N 1.115 122.342 121.223 0.007 0.000 2.370 79 L HA 0.570 4.911 4.340 0.001 0.000 0.266 79 L C -1.339 175.568 176.870 0.061 0.000 1.002 79 L CA -0.738 54.139 54.840 0.060 0.000 0.818 79 L CB 2.256 44.343 42.059 0.046 0.000 1.325 79 L HN 0.782 nan 8.230 nan 0.000 0.418 80 D N 2.211 122.640 120.400 0.049 0.000 2.414 80 D HA 0.409 5.050 4.640 0.001 0.000 0.232 80 D C -0.937 175.361 176.300 -0.004 0.000 1.070 80 D CA -0.199 53.814 54.000 0.023 0.000 0.839 80 D CB 0.966 41.781 40.800 0.024 0.000 1.079 80 D HN 0.281 nan 8.370 nan 0.000 0.521 81 L N 4.279 125.489 121.223 -0.022 0.000 2.353 81 L HA 0.422 4.763 4.340 0.001 0.000 0.269 81 L C 1.279 178.067 176.870 -0.136 0.000 1.085 81 L CA -0.738 54.086 54.840 -0.028 0.000 0.938 81 L CB 0.915 43.024 42.059 0.083 0.000 1.312 81 L HN 0.796 nan 8.230 nan 0.000 0.429 82 G N 1.616 110.310 108.800 -0.176 0.000 2.283 82 G HA2 -0.197 3.764 3.960 0.001 0.000 0.280 82 G HA3 -0.197 3.764 3.960 0.001 0.000 0.280 82 G C 0.954 175.644 174.900 -0.350 0.000 1.029 82 G CA 0.625 45.503 45.100 -0.371 0.000 0.840 82 G HN 1.113 nan 8.290 nan 0.000 0.505 83 G N -1.704 107.000 108.800 -0.160 0.000 2.194 83 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 83 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 83 G C 0.387 175.215 174.900 -0.121 0.000 0.987 83 G CA 0.162 45.197 45.100 -0.108 0.000 0.635 83 G HN 1.320 nan 8.290 nan 0.000 0.520 84 I N 2.934 123.416 120.570 -0.146 0.000 2.379 84 I HA 0.410 4.581 4.170 0.001 0.000 0.290 84 I C 1.092 177.174 176.117 -0.059 0.000 1.063 84 I CA 0.055 61.291 61.300 -0.107 0.000 1.351 84 I CB 1.431 39.361 38.000 -0.117 0.000 1.410 84 I HN 0.304 nan 8.210 nan 0.000 0.505 85 S N 4.651 120.319 115.700 -0.053 0.000 2.523 85 S HA 0.503 4.974 4.470 0.001 0.000 0.275 85 S C -0.107 174.544 174.600 0.086 0.000 1.281 85 S CA -0.381 57.821 58.200 0.003 0.000 1.050 85 S CB 0.947 64.057 63.200 -0.150 0.000 0.937 85 S HN 0.601 nan 8.310 nan 0.000 0.492 86 T N 3.271 117.902 114.554 0.128 0.000 2.971 86 T HA 0.524 4.875 4.350 0.001 0.000 0.304 86 T C -0.399 174.270 174.700 -0.051 0.000 1.038 86 T CA -0.671 61.435 62.100 0.010 0.000 1.007 86 T CB 1.355 70.184 68.868 -0.066 0.000 1.055 86 T HN 1.120 nan 8.240 nan 0.000 0.451 87 V N 1.162 120.991 119.914 -0.142 0.000 2.547 87 V HA 0.934 5.055 4.120 0.001 0.000 0.299 87 V C -0.534 175.331 176.094 -0.382 0.000 1.040 87 V CA -0.734 61.371 62.300 -0.326 0.000 0.913 87 V CB 1.609 33.226 31.823 -0.344 0.000 0.992 87 V HN 0.621 nan 8.190 nan 0.000 0.449 88 V N 5.584 125.129 119.914 -0.616 0.000 2.459 88 V HA 0.487 4.608 4.120 0.001 0.000 0.295 88 V C -0.038 175.775 176.094 -0.468 0.000 1.029 88 V CA -0.529 61.404 62.300 -0.612 0.000 0.874 88 V CB 1.402 32.645 31.823 -0.966 0.000 0.985 88 V HN 0.831 nan 8.190 nan 0.000 0.438 89 L N 5.468 126.525 121.223 -0.277 0.000 2.272 89 L HA 0.573 4.914 4.340 0.001 0.000 0.289 89 L C -0.102 176.703 176.870 -0.108 0.000 1.032 89 L CA -0.244 54.478 54.840 -0.197 0.000 0.810 89 L CB 0.859 42.781 42.059 -0.228 0.000 1.205 89 L HN 0.647 nan 8.230 nan 0.000 0.422 90 N N 2.736 121.413 118.700 -0.037 0.000 2.284 90 N HA 0.613 5.353 4.740 0.001 0.000 0.300 90 N C -0.081 175.456 175.510 0.045 0.000 1.047 90 N CA -0.240 52.835 53.050 0.042 0.000 0.821 90 N CB 2.620 41.190 38.487 0.138 0.000 1.337 90 N HN 0.779 nan 8.380 nan 0.000 0.482 91 G N 0.700 109.539 108.800 0.065 0.000 2.733 91 G HA2 -0.326 3.635 3.960 0.001 0.000 0.686 91 G HA3 -0.326 3.635 3.960 0.001 0.000 0.686 91 G C 0.140 175.094 174.900 0.089 0.000 1.373 91 G CA -0.262 44.907 45.100 0.115 0.000 0.838 91 G HN 0.626 nan 8.290 nan 0.000 0.588 92 Y N 0.715 121.011 120.300 -0.007 0.000 2.145 92 Y HA -0.103 4.448 4.550 0.001 0.000 0.286 92 Y C 2.563 178.383 175.900 -0.133 0.000 1.145 92 Y CA 2.751 60.769 58.100 -0.137 0.000 1.148 92 Y CB -0.066 38.149 38.460 -0.408 0.000 0.981 92 Y HN 0.593 nan 8.280 nan 0.000 0.507 93 D N -0.651 119.691 120.400 -0.097 0.000 2.097 93 D HA -0.181 4.460 4.640 0.001 0.000 0.195 93 D C 2.414 178.539 176.300 -0.292 0.000 0.989 93 D CA 1.740 55.623 54.000 -0.195 0.000 0.827 93 D CB -0.553 40.262 40.800 0.025 0.000 0.966 93 D HN 0.322 nan 8.370 nan 0.000 0.456 94 V N 0.671 120.466 119.914 -0.197 0.000 2.453 94 V HA -0.158 3.962 4.120 0.001 0.000 0.247 94 V C 2.603 178.496 176.094 -0.335 0.000 1.048 94 V CA 0.775 62.938 62.300 -0.227 0.000 1.049 94 V CB -0.084 31.660 31.823 -0.133 0.000 0.672 94 V HN 0.031 nan 8.190 nan 0.000 0.457 95 V N 0.095 119.819 119.914 -0.318 0.000 2.295 95 V HA -0.311 3.810 4.120 0.001 0.000 0.246 95 V C 2.395 178.224 176.094 -0.442 0.000 1.049 95 V CA 2.492 64.583 62.300 -0.348 0.000 1.024 95 V CB -0.640 31.039 31.823 -0.241 0.000 0.648 95 V HN 0.569 nan 8.190 nan 0.000 0.447 96 K N 0.024 120.082 120.400 -0.570 0.000 2.097 96 K HA -0.219 4.102 4.320 0.001 0.000 0.206 96 K C 2.090 178.281 176.600 -0.682 0.000 1.049 96 K CA 1.794 57.715 56.287 -0.609 0.000 0.933 96 K CB -0.147 31.855 32.500 -0.831 0.000 0.717 96 K HN 0.544 nan 8.250 nan 0.000 0.442 97 E N -0.297 119.450 120.200 -0.756 0.000 2.153 97 E HA -0.180 4.170 4.350 0.001 0.000 0.194 97 E C 1.980 178.273 176.600 -0.511 0.000 0.988 97 E CA 1.231 57.142 56.400 -0.815 0.000 0.811 97 E CB 0.058 29.464 29.700 -0.489 0.000 0.746 97 E HN 0.431 nan 8.360 nan 0.000 0.466 98 C N -0.023 118.919 119.300 -0.596 0.000 2.602 98 C HA 0.075 4.536 4.460 0.001 0.000 0.282 98 C C 2.446 177.109 174.990 -0.545 0.000 1.313 98 C CA -0.053 58.433 59.018 -0.886 0.000 1.699 98 C CB -0.738 26.083 27.740 -1.531 0.000 2.124 98 C HN 0.369 nan 8.230 nan 0.000 0.509 99 L N 0.810 121.766 121.223 -0.444 0.000 2.275 99 L HA -0.043 4.297 4.340 0.001 0.000 0.215 99 L C 2.071 178.885 176.870 -0.093 0.000 1.119 99 L CA 1.048 55.752 54.840 -0.226 0.000 0.790 99 L CB -0.525 41.394 42.059 -0.232 0.000 0.919 99 L HN 0.298 nan 8.230 nan 0.000 0.443 100 V N -1.915 117.937 119.914 -0.103 0.000 2.854 100 V HA -0.066 4.055 4.120 0.001 0.000 0.236 100 V C 2.094 178.268 176.094 0.133 0.000 1.157 100 V CA 0.475 62.792 62.300 0.028 0.000 1.187 100 V CB -0.395 31.459 31.823 0.052 0.000 0.949 100 V HN 0.335 nan 8.190 nan 0.000 0.488 101 H N 0.574 119.601 119.070 -0.073 0.000 2.389 101 H HA 0.016 4.573 4.556 0.001 0.000 0.299 101 H C 0.949 176.279 175.328 0.003 0.000 1.081 101 H CA 1.003 57.029 56.048 -0.036 0.000 1.345 101 H CB 0.340 30.071 29.762 -0.052 0.000 1.393 101 H HN 0.435 nan 8.280 nan 0.000 0.520 102 Q N 1.261 121.146 119.800 0.142 0.000 2.404 102 Q HA 0.091 4.432 4.340 0.001 0.000 0.368 102 Q C 1.187 177.295 176.000 0.181 0.000 0.939 102 Q CA -0.125 55.785 55.803 0.179 0.000 1.099 102 Q CB 1.004 29.924 28.738 0.303 0.000 1.284 102 Q HN 0.372 nan 8.270 nan 0.000 0.421 103 S N 0.244 116.004 115.700 0.099 0.000 2.387 103 S HA -0.224 4.247 4.470 0.001 0.000 0.230 103 S C 1.556 176.137 174.600 -0.031 0.000 1.035 103 S CA 1.118 59.350 58.200 0.053 0.000 1.014 103 S CB 0.031 63.266 63.200 0.059 0.000 0.836 103 S HN 0.352 nan 8.310 nan 0.000 0.466 104 E N 1.503 121.685 120.200 -0.031 0.000 2.072 104 E HA 0.065 4.416 4.350 0.001 0.000 0.190 104 E C 2.169 178.652 176.600 -0.194 0.000 0.982 104 E CA 0.882 57.192 56.400 -0.150 0.000 0.803 104 E CB -0.542 29.183 29.700 0.041 0.000 0.755 104 E HN 0.625 nan 8.360 nan 0.000 0.453 105 I N 0.014 120.543 120.570 -0.069 0.000 2.286 105 I HA -0.227 3.944 4.170 0.001 0.000 0.248 105 I C 1.438 177.341 176.117 -0.357 0.000 1.115 105 I CA 1.133 62.324 61.300 -0.182 0.000 1.392 105 I CB -0.138 37.767 38.000 -0.158 0.000 1.065 105 I HN -0.059 nan 8.210 nan 0.000 0.418 106 F N 0.018 119.893 119.950 -0.125 0.000 2.639 106 F HA 0.339 4.867 4.527 0.001 0.000 0.300 106 F C 1.866 177.642 175.800 -0.040 0.000 1.109 106 F CA -0.053 57.898 58.000 -0.082 0.000 1.335 106 F CB -0.157 38.783 39.000 -0.101 0.000 1.014 106 F HN -0.100 nan 8.300 nan 0.000 0.537 107 A N -1.222 121.485 122.820 -0.188 0.000 2.251 107 A HA 0.026 4.347 4.320 0.001 0.000 0.209 107 A C 0.783 178.109 177.584 -0.430 0.000 1.187 107 A CA 0.244 52.019 52.037 -0.437 0.000 0.823 107 A CB -0.363 17.911 19.000 -1.210 0.000 0.846 107 A HN 0.134 nan 8.150 nan 0.000 0.486 108 D N -0.044 120.221 120.400 -0.226 0.000 2.387 108 D HA 0.379 5.020 4.640 0.001 0.000 0.255 108 D C -0.087 176.126 176.300 -0.145 0.000 1.081 108 D CA -0.329 53.580 54.000 -0.152 0.000 0.994 108 D CB 0.752 41.510 40.800 -0.069 0.000 1.127 108 D HN -0.009 nan 8.370 nan 0.000 0.513 109 R N 1.082 121.522 120.500 -0.099 0.000 2.604 109 R HA 0.480 4.821 4.340 0.001 0.000 0.287 109 R C -2.152 174.178 176.300 0.051 0.000 0.970 109 R CA -1.863 54.208 56.100 -0.048 0.000 0.946 109 R CB 1.136 31.385 30.300 -0.085 0.000 1.127 109 R HN 0.360 nan 8.270 nan 0.000 0.473 110 P HA 0.190 nan 4.420 nan 0.000 0.282 110 P C -0.260 177.144 177.300 0.174 0.000 1.249 110 P CA -0.400 62.790 63.100 0.150 0.000 0.806 110 P CB 0.773 32.592 31.700 0.198 0.000 0.984 111 C N 3.863 123.213 119.300 0.084 0.000 3.089 111 C HA 0.226 4.687 4.460 0.001 0.000 0.548 111 C C 1.152 176.141 174.990 -0.002 0.000 1.205 111 C CA -0.405 58.649 59.018 0.060 0.000 1.398 111 C CB -2.504 25.250 27.740 0.025 0.000 1.764 111 C HN 0.407 nan 8.230 nan 0.000 0.638 112 L N 2.183 123.379 121.223 -0.045 0.000 2.453 112 L HA 0.138 4.479 4.340 0.001 0.000 0.272 112 L C -1.003 175.759 176.870 -0.180 0.000 1.182 112 L CA -1.146 53.556 54.840 -0.230 0.000 0.858 112 L CB 0.272 41.997 42.059 -0.558 0.000 1.120 112 L HN 0.119 nan 8.230 nan 0.000 0.474 113 P HA -0.268 nan 4.420 nan 0.000 0.217 113 P C 1.619 178.973 177.300 0.089 0.000 1.158 113 P CA 1.218 64.282 63.100 -0.060 0.000 0.887 113 P CB 0.161 31.735 31.700 -0.210 0.000 0.792 114 L N -1.414 119.861 121.223 0.088 0.000 2.012 114 L HA -0.164 4.176 4.340 0.001 0.000 0.210 114 L C 2.325 179.274 176.870 0.132 0.000 1.073 114 L CA 1.850 56.760 54.840 0.117 0.000 0.748 114 L CB -1.309 40.724 42.059 -0.043 0.000 0.891 114 L HN -0.075 nan 8.230 nan 0.000 0.431 115 F N -1.529 118.423 119.950 0.003 0.000 2.171 115 F HA -0.256 4.272 4.527 0.002 0.000 0.300 115 F C 2.400 178.155 175.800 -0.075 0.000 1.090 115 F CA 0.858 58.826 58.000 -0.052 0.000 1.293 115 F CB -0.336 38.629 39.000 -0.059 0.000 1.013 115 F HN 0.117 nan 8.300 nan 0.000 0.486 116 M N 0.399 120.073 119.600 0.123 0.000 2.117 116 M HA -0.227 4.254 4.480 0.001 0.000 0.262 116 M C 2.251 178.550 176.300 -0.003 0.000 1.065 116 M CA 1.720 57.044 55.300 0.039 0.000 1.114 116 M CB -0.287 32.327 32.600 0.023 0.000 1.361 116 M HN -0.044 nan 8.290 nan 0.000 0.408 117 K N -0.129 120.272 120.400 0.002 0.000 2.002 117 K HA -0.160 4.161 4.320 0.001 0.000 0.209 117 K C 1.959 178.513 176.600 -0.077 0.000 1.048 117 K CA 1.315 57.565 56.287 -0.061 0.000 0.930 117 K CB 0.091 32.518 32.500 -0.122 0.000 0.714 117 K HN 0.192 nan 8.250 nan 0.000 0.438 118 M N 0.302 119.876 119.600 -0.043 0.000 2.067 118 M HA -0.100 4.380 4.480 0.001 0.000 0.260 118 M C 2.090 178.184 176.300 -0.343 0.000 1.069 118 M CA 2.112 57.362 55.300 -0.083 0.000 1.117 118 M CB -0.886 31.717 32.600 0.004 0.000 1.334 118 M HN 0.361 nan 8.290 nan 0.000 0.407 119 T N -4.216 110.060 114.554 -0.464 0.000 3.144 119 T HA 0.268 4.619 4.350 0.001 0.000 0.290 119 T C 0.427 174.854 174.700 -0.455 0.000 0.966 119 T CA -0.298 61.185 62.100 -1.028 0.000 0.907 119 T CB 0.167 68.496 68.868 -0.899 0.000 1.152 119 T HN 0.390 nan 8.240 nan 0.000 0.532 120 K N 2.135 122.431 120.400 -0.173 0.000 3.020 120 K HA -0.184 4.137 4.320 0.001 0.000 0.266 120 K C 0.138 176.728 176.600 -0.017 0.000 1.067 120 K CA 0.615 56.883 56.287 -0.032 0.000 0.780 120 K CB -1.562 30.971 32.500 0.054 0.000 1.220 120 K HN 0.424 nan 8.250 nan 0.000 0.483 121 M N -3.015 116.557 119.600 -0.047 0.000 2.503 121 M HA -0.203 4.278 4.480 0.001 0.000 0.199 121 M C 0.708 177.000 176.300 -0.013 0.000 0.466 121 M CA 1.721 57.007 55.300 -0.024 0.000 0.510 121 M CB -2.797 29.813 32.600 0.016 0.000 1.858 121 M HN 0.532 nan 8.290 nan 0.000 0.799 122 G N -1.243 107.544 108.800 -0.021 0.000 2.890 122 G HA2 0.791 4.752 3.960 0.001 0.000 0.189 122 G HA3 0.791 4.752 3.960 0.001 0.000 0.189 122 G C 0.772 175.661 174.900 -0.019 0.000 1.342 122 G CA 0.468 45.577 45.100 0.016 0.000 1.026 122 G HN 1.145 nan 8.290 nan 0.000 0.579 123 G N -1.086 107.688 108.800 -0.044 0.000 2.550 123 G HA2 -0.027 3.934 3.960 0.001 0.000 0.277 123 G HA3 -0.027 3.934 3.960 0.001 0.000 0.277 123 G C 0.655 175.455 174.900 -0.167 0.000 1.190 123 G CA 1.063 46.122 45.100 -0.069 0.000 0.971 123 G HN 1.661 nan 8.290 nan 0.000 0.559 124 L N -1.208 120.035 121.223 0.035 0.000 2.738 124 L HA 0.577 4.918 4.340 0.001 0.000 0.175 124 L C 2.450 179.422 176.870 0.170 0.000 1.125 124 L CA 1.772 56.690 54.840 0.131 0.000 0.857 124 L CB -0.747 41.395 42.059 0.139 0.000 1.300 124 L HN 0.837 nan 8.230 nan 0.000 0.499 125 L N 0.184 121.447 121.223 0.067 0.000 2.017 125 L HA -0.070 4.271 4.340 0.001 0.000 0.208 125 L C 1.075 177.893 176.870 -0.086 0.000 1.073 125 L CA 1.671 56.512 54.840 0.002 0.000 0.745 125 L CB -0.216 41.811 42.059 -0.054 0.000 0.894 125 L HN 0.383 nan 8.230 nan 0.000 0.432 126 N N -0.189 118.425 118.700 -0.143 0.000 2.238 126 N HA 0.060 4.801 4.740 0.001 0.000 0.222 126 N C -0.011 175.433 175.510 -0.110 0.000 1.133 126 N CA 0.117 53.029 53.050 -0.230 0.000 0.854 126 N CB 0.224 38.454 38.487 -0.428 0.000 1.041 126 N HN 0.228 nan 8.380 nan 0.000 0.510 127 S N 1.038 116.729 115.700 -0.013 0.000 2.568 127 S HA 0.105 4.576 4.470 0.001 0.000 0.282 127 S C 0.577 175.189 174.600 0.019 0.000 1.338 127 S CA -0.408 57.818 58.200 0.043 0.000 1.045 127 S CB 0.610 63.914 63.200 0.173 0.000 0.873 127 S HN 0.082 nan 8.310 nan 0.000 0.516 128 R N 2.140 122.658 120.500 0.029 0.000 2.734 128 R HA 0.042 4.382 4.340 0.001 0.000 0.266 128 R C -0.400 175.930 176.300 0.050 0.000 1.044 128 R CA -0.091 56.025 56.100 0.026 0.000 1.128 128 R CB -0.200 30.123 30.300 0.038 0.000 1.010 128 R HN 0.756 nan 8.270 nan 0.000 0.461 129 Y N 0.968 121.178 120.300 -0.150 0.000 2.650 129 Y HA 0.274 4.825 4.550 0.001 0.000 0.342 129 Y C 0.657 176.555 175.900 -0.004 0.000 1.110 129 Y CA 1.350 59.336 58.100 -0.191 0.000 1.438 129 Y CB -0.043 38.272 38.460 -0.242 0.000 1.181 129 Y HN 0.762 nan 8.280 nan 0.000 0.526 130 G N 4.973 113.650 108.800 -0.206 0.000 2.341 130 G HA2 0.082 4.042 3.960 0.001 0.000 0.299 130 G HA3 0.082 4.042 3.960 0.001 0.000 0.299 130 G C -0.099 174.779 174.900 -0.035 0.000 1.274 130 G CA -0.437 44.571 45.100 -0.154 0.000 0.853 130 G HN 0.558 nan 8.290 nan 0.000 0.493 131 R N -0.514 119.966 120.500 -0.032 0.000 2.103 131 R HA -0.034 4.307 4.340 0.001 0.000 0.242 131 R C 2.445 178.742 176.300 -0.005 0.000 1.142 131 R CA 2.969 59.056 56.100 -0.022 0.000 0.960 131 R CB -0.897 29.384 30.300 -0.032 0.000 0.858 131 R HN 0.687 nan 8.270 nan 0.000 0.439 132 G N 0.015 108.833 108.800 0.030 0.000 2.446 132 G HA2 -0.333 3.628 3.960 0.001 0.000 0.217 132 G HA3 -0.333 3.628 3.960 0.001 0.000 0.217 132 G C 1.156 176.156 174.900 0.166 0.000 1.168 132 G CA 0.816 45.956 45.100 0.067 0.000 0.771 132 G HN 0.631 nan 8.290 nan 0.000 0.551 133 W N 1.068 122.364 121.300 -0.007 0.000 2.379 133 W HA -0.064 4.596 4.660 0.001 0.000 0.307 133 W C 2.481 179.027 176.519 0.046 0.000 1.200 133 W CA 1.787 59.147 57.345 0.025 0.000 1.297 133 W CB -0.495 28.972 29.460 0.012 0.000 1.140 133 W HN 0.033 nan 8.180 nan 0.000 0.507 134 V N 1.589 121.451 119.914 -0.085 0.000 2.282 134 V HA -0.372 3.749 4.120 0.001 0.000 0.249 134 V C 2.174 178.102 176.094 -0.276 0.000 1.057 134 V CA 2.468 64.580 62.300 -0.313 0.000 1.032 134 V CB -1.076 30.701 31.823 -0.077 0.000 0.645 134 V HN 0.131 nan 8.190 nan 0.000 0.447 135 D N -0.845 119.450 120.400 -0.176 0.000 2.092 135 D HA -0.177 4.464 4.640 0.001 0.000 0.193 135 D C 2.098 178.300 176.300 -0.163 0.000 0.994 135 D CA 1.880 55.753 54.000 -0.212 0.000 0.828 135 D CB -0.346 40.120 40.800 -0.556 0.000 0.963 135 D HN 0.602 nan 8.370 nan 0.000 0.450 136 H N -0.363 118.607 119.070 -0.166 0.000 2.395 136 H HA 0.056 4.613 4.556 0.002 0.000 0.299 136 H C 2.039 177.345 175.328 -0.036 0.000 1.070 136 H CA 1.092 57.162 56.048 0.037 0.000 1.356 136 H CB 0.114 29.934 29.762 0.097 0.000 1.401 136 H HN -0.067 nan 8.280 nan 0.000 0.524 137 R N 1.266 121.627 120.500 -0.232 0.000 2.070 137 R HA -0.115 4.225 4.340 0.001 0.000 0.232 137 R C 2.373 178.555 176.300 -0.198 0.000 1.138 137 R CA 1.761 57.629 56.100 -0.388 0.000 0.936 137 R CB -0.214 29.464 30.300 -1.037 0.000 0.839 137 R HN 0.236 nan 8.270 nan 0.000 0.429 138 R N -0.081 120.297 120.500 -0.203 0.000 2.096 138 R HA -0.189 4.152 4.340 0.001 0.000 0.240 138 R C 2.195 178.503 176.300 0.013 0.000 1.139 138 R CA 2.019 58.066 56.100 -0.089 0.000 0.952 138 R CB -0.631 29.621 30.300 -0.080 0.000 0.854 138 R HN 0.354 nan 8.270 nan 0.000 0.436 139 L N 0.597 121.866 121.223 0.076 0.000 2.046 139 L HA -0.081 4.260 4.340 0.001 0.000 0.208 139 L C 2.324 179.407 176.870 0.355 0.000 1.077 139 L CA 2.220 57.164 54.840 0.173 0.000 0.747 139 L CB -0.668 41.501 42.059 0.183 0.000 0.896 139 L HN 0.318 nan 8.230 nan 0.000 0.432 140 A N -1.221 121.816 122.820 0.362 0.000 1.877 140 A HA -0.133 4.188 4.320 0.001 0.000 0.216 140 A C 2.252 179.946 177.584 0.183 0.000 1.186 140 A CA 1.942 54.149 52.037 0.283 0.000 0.620 140 A CB -1.124 17.875 19.000 -0.000 0.000 0.822 140 A HN 0.293 nan 8.150 nan 0.000 0.443 141 V N 1.179 121.127 119.914 0.056 0.000 2.255 141 V HA -0.302 3.819 4.120 0.001 0.000 0.247 141 V C 2.330 178.494 176.094 0.117 0.000 1.051 141 V CA 2.283 64.611 62.300 0.046 0.000 1.018 141 V CB -1.035 30.792 31.823 0.007 0.000 0.641 141 V HN 0.566 nan 8.190 nan 0.000 0.445 142 N N 0.175 118.934 118.700 0.098 0.000 2.149 142 N HA -0.134 4.607 4.740 0.001 0.000 0.188 142 N C 2.054 177.625 175.510 0.102 0.000 1.019 142 N CA 1.775 54.862 53.050 0.062 0.000 0.857 142 N CB -0.441 38.053 38.487 0.011 0.000 0.997 142 N HN 0.418 nan 8.380 nan 0.000 0.426 143 S N 0.253 116.118 115.700 0.276 0.000 2.383 143 S HA 0.031 4.502 4.470 0.001 0.000 0.227 143 S C 1.618 176.394 174.600 0.293 0.000 1.026 143 S CA 0.535 58.997 58.200 0.436 0.000 0.981 143 S CB -0.218 63.456 63.200 0.790 0.000 0.818 143 S HN 0.214 nan 8.310 nan 0.000 0.472 144 F N 2.030 121.980 119.950 0.000 0.000 2.206 144 F HA 0.070 4.598 4.527 0.001 0.000 0.298 144 F C 2.431 177.855 175.800 -0.627 0.000 1.090 144 F CA 0.707 58.595 58.000 -0.186 0.000 1.323 144 F CB -0.327 38.637 39.000 -0.060 0.000 1.028 144 F HN 0.046 nan 8.300 nan 0.000 0.492 145 R N -1.232 119.025 120.500 -0.405 0.000 2.062 145 R HA -0.212 4.129 4.340 0.001 0.000 0.231 145 R C 2.164 178.179 176.300 -0.475 0.000 1.136 145 R CA 1.881 57.596 56.100 -0.642 0.000 0.948 145 R CB -1.088 29.077 30.300 -0.224 0.000 0.845 145 R HN 0.318 nan 8.270 nan 0.000 0.430 146 Y N 0.347 120.382 120.300 -0.441 0.000 2.153 146 Y HA -0.128 4.423 4.550 0.001 0.000 0.289 146 Y C 1.719 177.259 175.900 -0.600 0.000 1.127 146 Y CA 1.552 59.331 58.100 -0.536 0.000 1.131 146 Y CB -0.201 37.845 38.460 -0.691 0.000 0.995 146 Y HN -0.105 nan 8.280 nan 0.000 0.505 147 F N -0.523 119.343 119.950 -0.140 0.000 2.789 147 F HA 0.198 4.726 4.527 0.002 0.000 0.300 147 F C 1.762 177.260 175.800 -0.503 0.000 1.132 147 F CA 0.353 58.214 58.000 -0.231 0.000 1.404 147 F CB -0.117 38.834 39.000 -0.081 0.000 1.114 147 F HN 0.098 nan 8.300 nan 0.000 0.584 148 G N -0.477 107.927 108.800 -0.659 0.000 3.306 148 G HA2 0.029 3.990 3.960 0.001 0.000 0.202 148 G HA3 0.029 3.990 3.960 0.001 0.000 0.202 148 G C 0.525 174.640 174.900 -1.309 0.000 1.673 148 G CA 0.070 44.310 45.100 -1.433 0.000 0.776 148 G HN 0.276 nan 8.290 nan 0.000 0.740 149 Y N 0.639 120.512 120.300 -0.712 0.000 2.571 149 Y HA 0.247 4.798 4.550 0.001 0.000 0.294 149 Y C 2.296 178.149 175.900 -0.079 0.000 1.141 149 Y CA 0.218 58.205 58.100 -0.188 0.000 1.308 149 Y CB -0.839 37.649 38.460 0.047 0.000 1.002 149 Y HN 0.226 nan 8.280 nan 0.000 0.551 150 G N 0.133 108.773 108.800 -0.266 0.000 2.559 150 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 150 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 150 G C 0.464 175.286 174.900 -0.130 0.000 1.126 150 G CA -0.095 44.919 45.100 -0.143 0.000 0.778 150 G HN 0.447 nan 8.290 nan 0.000 0.543 151 Q N -0.515 119.195 119.800 -0.149 0.000 2.257 151 Q HA 0.481 4.821 4.340 0.001 0.000 0.255 151 Q C 1.420 177.445 176.000 0.041 0.000 0.920 151 Q CA -0.076 55.672 55.803 -0.092 0.000 0.927 151 Q CB 1.585 30.248 28.738 -0.125 0.000 1.229 151 Q HN 0.190 nan 8.270 nan 0.000 0.433 152 K N 1.069 121.488 120.400 0.031 0.000 2.089 152 K HA -0.214 4.107 4.320 0.001 0.000 0.210 152 K C 1.861 178.514 176.600 0.089 0.000 1.048 152 K CA 2.510 58.836 56.287 0.064 0.000 0.926 152 K CB -1.073 31.450 32.500 0.038 0.000 0.714 152 K HN 0.755 nan 8.250 nan 0.000 0.448 153 S N -1.168 114.582 115.700 0.084 0.000 2.561 153 S HA 0.069 4.540 4.470 0.001 0.000 0.225 153 S C 1.770 176.447 174.600 0.129 0.000 0.977 153 S CA 0.676 58.928 58.200 0.087 0.000 0.926 153 S CB -0.427 62.812 63.200 0.065 0.000 0.769 153 S HN 0.474 nan 8.310 nan 0.000 0.533 154 F N 2.710 122.664 119.950 0.007 0.000 2.163 154 F HA 0.107 4.635 4.527 0.001 0.000 0.297 154 F C 2.392 178.202 175.800 0.017 0.000 1.094 154 F CA 1.433 59.439 58.000 0.010 0.000 1.290 154 F CB -0.494 38.515 39.000 0.015 0.000 1.017 154 F HN 0.287 nan 8.300 nan 0.000 0.483 155 E N -0.198 120.028 120.200 0.043 0.000 2.171 155 E HA -0.228 4.123 4.350 0.001 0.000 0.197 155 E C 2.097 178.629 176.600 -0.113 0.000 0.997 155 E CA 1.573 57.944 56.400 -0.048 0.000 0.810 155 E CB -0.124 29.621 29.700 0.074 0.000 0.738 155 E HN 0.510 nan 8.360 nan 0.000 0.467 156 S N -0.018 115.638 115.700 -0.074 0.000 2.461 156 S HA -0.035 4.436 4.470 0.001 0.000 0.228 156 S C 1.673 176.205 174.600 -0.113 0.000 1.005 156 S CA 0.472 58.631 58.200 -0.069 0.000 0.942 156 S CB -0.010 63.175 63.200 -0.025 0.000 0.776 156 S HN 0.170 nan 8.310 nan 0.000 0.514 157 K N 1.204 121.494 120.400 -0.183 0.000 2.097 157 K HA 0.116 4.437 4.320 0.001 0.000 0.205 157 K C 1.904 178.356 176.600 -0.247 0.000 1.050 157 K CA 1.388 57.551 56.287 -0.206 0.000 0.938 157 K CB -0.429 31.912 32.500 -0.264 0.000 0.718 157 K HN 0.393 nan 8.250 nan 0.000 0.442 158 I N 1.000 121.342 120.570 -0.380 0.000 2.179 158 I HA -0.282 3.889 4.170 0.001 0.000 0.242 158 I C 2.114 178.079 176.117 -0.252 0.000 1.088 158 I CA 0.896 62.003 61.300 -0.322 0.000 1.357 158 I CB -0.233 37.560 38.000 -0.345 0.000 1.051 158 I HN 0.127 nan 8.210 nan 0.000 0.409 159 L N 0.587 121.700 121.223 -0.183 0.000 2.083 159 L HA -0.213 4.128 4.340 0.001 0.000 0.209 159 L C 2.468 179.289 176.870 -0.081 0.000 1.083 159 L CA 1.916 56.681 54.840 -0.125 0.000 0.752 159 L CB -1.169 40.847 42.059 -0.071 0.000 0.899 159 L HN 0.361 nan 8.230 nan 0.000 0.433 160 E N -0.367 119.795 120.200 -0.063 0.000 2.085 160 E HA -0.280 4.071 4.350 0.001 0.000 0.194 160 E C 2.018 178.674 176.600 0.093 0.000 0.994 160 E CA 1.355 57.728 56.400 -0.045 0.000 0.801 160 E CB 0.075 29.778 29.700 0.006 0.000 0.743 160 E HN 0.308 nan 8.360 nan 0.000 0.453 161 E N -0.064 120.247 120.200 0.185 0.000 2.110 161 E HA -0.161 4.189 4.350 0.001 0.000 0.193 161 E C 2.090 178.944 176.600 0.423 0.000 0.988 161 E CA 1.830 58.464 56.400 0.390 0.000 0.804 161 E CB -0.225 29.658 29.700 0.304 0.000 0.745 161 E HN 0.364 nan 8.360 nan 0.000 0.458 162 T N -2.179 112.451 114.554 0.127 0.000 2.788 162 T HA -0.165 4.186 4.350 0.001 0.000 0.268 162 T C 2.078 176.968 174.700 0.317 0.000 1.044 162 T CA 1.623 63.869 62.100 0.243 0.000 1.139 162 T CB -0.342 68.511 68.868 -0.024 0.000 0.867 162 T HN 0.005 nan 8.240 nan 0.000 0.454 163 K N 0.257 120.731 120.400 0.124 0.000 2.002 163 K HA 0.048 4.369 4.320 0.001 0.000 0.209 163 K C 2.047 178.691 176.600 0.073 0.000 1.048 163 K CA 1.385 57.684 56.287 0.021 0.000 0.930 163 K CB -1.296 31.110 32.500 -0.158 0.000 0.714 163 K HN 0.695 nan 8.250 nan 0.000 0.438 164 F N -0.415 119.623 119.950 0.146 0.000 2.120 164 F HA -0.118 4.410 4.527 0.002 0.000 0.300 164 F C 2.137 178.136 175.800 0.331 0.000 1.095 164 F CA 1.904 59.970 58.000 0.110 0.000 1.249 164 F CB -0.445 38.519 39.000 -0.060 0.000 0.995 164 F HN 0.237 nan 8.300 nan 0.000 0.480 165 F N 1.347 121.619 119.950 0.536 0.000 2.060 165 F HA -0.171 4.357 4.527 0.001 0.000 0.295 165 F C 2.253 178.261 175.800 0.347 0.000 1.120 165 F CA 1.583 59.890 58.000 0.512 0.000 1.205 165 F CB -0.924 38.401 39.000 0.542 0.000 0.986 165 F HN -0.191 nan 8.300 nan 0.000 0.470 166 N N 0.970 119.777 118.700 0.179 0.000 2.104 166 N HA -0.181 4.560 4.740 0.001 0.000 0.190 166 N C 1.463 177.071 175.510 0.163 0.000 1.024 166 N CA 1.631 54.766 53.050 0.142 0.000 0.853 166 N CB -0.754 37.915 38.487 0.302 0.000 1.008 166 N HN 0.339 nan 8.380 nan 0.000 0.424 167 D N 0.816 121.303 120.400 0.145 0.000 2.133 167 D HA -0.113 4.528 4.640 0.001 0.000 0.195 167 D C 1.803 178.148 176.300 0.076 0.000 0.997 167 D CA 1.297 55.360 54.000 0.105 0.000 0.840 167 D CB -0.406 40.439 40.800 0.076 0.000 0.947 167 D HN 0.258 nan 8.370 nan 0.000 0.452 168 A N 0.590 123.469 122.820 0.099 0.000 1.902 168 A HA -0.151 4.170 4.320 0.001 0.000 0.217 168 A C 2.398 179.931 177.584 -0.085 0.000 1.181 168 A CA 0.989 53.057 52.037 0.053 0.000 0.623 168 A CB -0.731 18.393 19.000 0.208 0.000 0.818 168 A HN 0.214 nan 8.150 nan 0.000 0.443 169 I N -0.628 119.823 120.570 -0.199 0.000 2.226 169 I HA -0.236 3.935 4.170 0.001 0.000 0.245 169 I C 2.508 178.528 176.117 -0.161 0.000 1.100 169 I CA 1.731 62.828 61.300 -0.338 0.000 1.374 169 I CB -0.257 37.342 38.000 -0.668 0.000 1.057 169 I HN 0.385 nan 8.210 nan 0.000 0.413 170 E N 1.050 121.282 120.200 0.053 0.000 2.153 170 E HA -0.226 4.125 4.350 0.001 0.000 0.194 170 E C 2.099 178.719 176.600 0.034 0.000 0.988 170 E CA 2.008 58.512 56.400 0.173 0.000 0.811 170 E CB -0.400 29.441 29.700 0.236 0.000 0.746 170 E HN 0.560 nan 8.360 nan 0.000 0.466 171 T N -2.211 112.305 114.554 -0.065 0.000 2.929 171 T HA -0.194 4.157 4.350 0.001 0.000 0.271 171 T C 1.580 176.121 174.700 -0.265 0.000 1.085 171 T CA 1.192 63.190 62.100 -0.170 0.000 1.125 171 T CB -0.679 68.037 68.868 -0.253 0.000 0.874 171 T HN 0.270 nan 8.240 nan 0.000 0.494 172 Y N 1.598 121.729 120.300 -0.282 0.000 2.561 172 Y HA 0.221 4.771 4.550 0.001 0.000 0.291 172 Y C 0.930 176.758 175.900 -0.120 0.000 1.141 172 Y CA 0.047 57.973 58.100 -0.290 0.000 1.303 172 Y CB -0.016 38.092 38.460 -0.587 0.000 1.015 172 Y HN 0.022 nan 8.280 nan 0.000 0.547 173 K N 0.126 120.564 120.400 0.064 0.000 3.148 173 K HA -0.245 4.076 4.320 0.001 0.000 0.267 173 K C 1.116 177.785 176.600 0.115 0.000 0.996 173 K CA 0.861 57.197 56.287 0.081 0.000 0.737 173 K CB -2.125 30.401 32.500 0.043 0.000 1.308 173 K HN 0.714 nan 8.250 nan 0.000 0.470 174 G N -0.513 108.373 108.800 0.144 0.000 2.189 174 G HA2 -0.408 3.553 3.960 0.001 0.000 0.267 174 G HA3 -0.408 3.553 3.960 0.001 0.000 0.267 174 G C 0.317 175.295 174.900 0.131 0.000 0.975 174 G CA 0.868 46.059 45.100 0.150 0.000 0.644 174 G HN 0.474 nan 8.290 nan 0.000 0.537 175 R N 1.508 122.093 120.500 0.142 0.000 2.594 175 R HA 0.405 4.746 4.340 0.001 0.000 0.272 175 R C -1.977 174.418 176.300 0.159 0.000 1.074 175 R CA -0.971 55.209 56.100 0.134 0.000 1.105 175 R CB 0.371 30.758 30.300 0.145 0.000 1.008 175 R HN 0.185 nan 8.270 nan 0.000 0.472 176 P HA 0.036 nan 4.420 nan 0.000 0.271 176 P C -1.122 176.252 177.300 0.123 0.000 1.216 176 P CA 0.307 63.436 63.100 0.049 0.000 0.771 176 P CB 0.365 32.050 31.700 -0.024 0.000 0.864 177 F N -0.380 119.439 119.950 -0.219 0.000 2.741 177 F HA 0.519 5.046 4.527 0.001 0.000 0.313 177 F C -1.429 174.250 175.800 -0.202 0.000 1.153 177 F CA -1.278 56.536 58.000 -0.311 0.000 0.931 177 F CB 1.143 39.653 39.000 -0.817 0.000 1.335 177 F HN 0.041 nan 8.300 nan 0.000 0.460 178 D N 1.510 121.764 120.400 -0.244 0.000 2.280 178 D HA 0.256 4.897 4.640 0.001 0.000 0.243 178 D C 0.217 176.384 176.300 -0.223 0.000 1.129 178 D CA -0.117 53.698 54.000 -0.307 0.000 0.848 178 D CB 0.839 41.526 40.800 -0.188 0.000 1.107 178 D HN 0.610 nan 8.370 nan 0.000 0.471 179 F N 2.322 121.891 119.950 -0.635 0.000 2.661 179 F HA -0.038 4.490 4.527 0.001 0.000 0.298 179 F C 2.458 178.159 175.800 -0.166 0.000 1.137 179 F CA 0.027 57.809 58.000 -0.363 0.000 1.454 179 F CB 0.321 39.112 39.000 -0.347 0.000 1.103 179 F HN 0.358 nan 8.300 nan 0.000 0.577 180 K N 0.571 120.940 120.400 -0.052 0.000 2.059 180 K HA -0.339 3.982 4.320 0.001 0.000 0.212 180 K C 2.173 178.752 176.600 -0.036 0.000 1.050 180 K CA 2.066 58.314 56.287 -0.065 0.000 0.927 180 K CB -0.140 32.296 32.500 -0.107 0.000 0.714 180 K HN 0.141 nan 8.250 nan 0.000 0.447 181 Q N 0.743 120.530 119.800 -0.022 0.000 2.016 181 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 181 Q C 2.049 178.011 176.000 -0.064 0.000 0.978 181 Q CA 1.602 57.389 55.803 -0.027 0.000 0.833 181 Q CB -0.216 28.523 28.738 0.001 0.000 0.895 181 Q HN 0.407 nan 8.270 nan 0.000 0.427 182 L N -0.261 120.943 121.223 -0.032 0.000 2.017 182 L HA -0.181 4.160 4.340 0.001 0.000 0.208 182 L C 2.389 179.225 176.870 -0.056 0.000 1.073 182 L CA 1.155 55.954 54.840 -0.068 0.000 0.745 182 L CB -0.525 41.601 42.059 0.113 0.000 0.894 182 L HN 0.294 nan 8.230 nan 0.000 0.432 183 I N -0.489 120.097 120.570 0.026 0.000 2.163 183 I HA -0.320 3.851 4.170 0.001 0.000 0.243 183 I C 2.525 178.470 176.117 -0.286 0.000 1.085 183 I CA 1.744 62.900 61.300 -0.240 0.000 1.347 183 I CB -0.626 37.311 38.000 -0.105 0.000 1.044 183 I HN 0.302 nan 8.210 nan 0.000 0.408 184 T N 0.734 115.196 114.554 -0.154 0.000 2.708 184 T HA -0.154 4.197 4.350 0.001 0.000 0.266 184 T C 1.687 176.343 174.700 -0.073 0.000 1.037 184 T CA 1.589 63.628 62.100 -0.102 0.000 1.146 184 T CB -0.413 68.423 68.868 -0.054 0.000 0.865 184 T HN 0.296 nan 8.240 nan 0.000 0.435 185 N N 1.819 120.446 118.700 -0.122 0.000 2.021 185 N HA -0.127 4.614 4.740 0.001 0.000 0.198 185 N C 2.167 177.655 175.510 -0.036 0.000 1.041 185 N CA 1.729 54.711 53.050 -0.114 0.000 0.862 185 N CB -0.961 37.201 38.487 -0.541 0.000 1.048 185 N HN 0.452 nan 8.380 nan 0.000 0.427 186 A N 0.794 123.514 122.820 -0.167 0.000 1.865 186 A HA -0.117 4.204 4.320 0.001 0.000 0.217 186 A C 2.601 180.158 177.584 -0.044 0.000 1.191 186 A CA 1.908 53.935 52.037 -0.016 0.000 0.623 186 A CB -0.983 17.819 19.000 -0.330 0.000 0.826 186 A HN 0.135 nan 8.150 nan 0.000 0.444 187 V N 0.868 120.624 119.914 -0.263 0.000 2.343 187 V HA -0.239 3.882 4.120 0.001 0.000 0.247 187 V C 3.035 179.157 176.094 0.047 0.000 1.051 187 V CA 2.405 64.615 62.300 -0.151 0.000 1.036 187 V CB -0.961 30.735 31.823 -0.211 0.000 0.654 187 V HN 0.844 nan 8.190 nan 0.000 0.451 188 S N 0.714 116.463 115.700 0.082 0.000 2.382 188 S HA -0.250 4.221 4.470 0.001 0.000 0.228 188 S C 1.845 176.560 174.600 0.192 0.000 1.027 188 S CA 1.672 59.990 58.200 0.197 0.000 0.991 188 S CB -0.717 62.687 63.200 0.341 0.000 0.823 188 S HN 0.576 nan 8.310 nan 0.000 0.469 189 N N 2.034 120.821 118.700 0.145 0.000 2.192 189 N HA -0.039 4.702 4.740 0.001 0.000 0.188 189 N C 1.602 177.150 175.510 0.064 0.000 1.013 189 N CA 1.394 54.481 53.050 0.063 0.000 0.863 189 N CB -0.531 38.003 38.487 0.078 0.000 0.990 189 N HN 0.422 nan 8.380 nan 0.000 0.430 190 I N 0.810 121.456 120.570 0.127 0.000 2.286 190 I HA -0.171 4.000 4.170 0.001 0.000 0.248 190 I C 2.255 178.464 176.117 0.153 0.000 1.115 190 I CA 1.365 62.749 61.300 0.140 0.000 1.392 190 I CB -1.795 36.320 38.000 0.192 0.000 1.065 190 I HN 0.251 nan 8.210 nan 0.000 0.418 191 T N -1.650 112.979 114.554 0.125 0.000 2.978 191 T HA -0.005 4.346 4.350 0.001 0.000 0.262 191 T C 1.691 176.366 174.700 -0.042 0.000 1.063 191 T CA 0.505 62.637 62.100 0.052 0.000 1.140 191 T CB -0.393 68.558 68.868 0.139 0.000 0.886 191 T HN 0.129 nan 8.240 nan 0.000 0.470 192 N N 2.138 120.853 118.700 0.025 0.000 2.091 192 N HA -0.050 4.691 4.740 0.001 0.000 0.193 192 N C 1.857 177.308 175.510 -0.098 0.000 1.021 192 N CA 1.212 54.260 53.050 -0.004 0.000 0.862 192 N CB -0.631 37.786 38.487 -0.115 0.000 1.018 192 N HN 0.436 nan 8.380 nan 0.000 0.429 193 L N 0.485 121.670 121.223 -0.063 0.000 2.042 193 L HA -0.142 4.199 4.340 0.001 0.000 0.210 193 L C 2.177 179.031 176.870 -0.026 0.000 1.076 193 L CA 1.075 55.912 54.840 -0.005 0.000 0.749 193 L CB -0.421 41.713 42.059 0.125 0.000 0.893 193 L HN 0.107 nan 8.230 nan 0.000 0.432 194 I N -0.604 119.900 120.570 -0.110 0.000 2.353 194 I HA -0.239 3.932 4.170 0.001 0.000 0.248 194 I C 2.301 178.249 176.117 -0.282 0.000 1.119 194 I CA 1.295 62.441 61.300 -0.258 0.000 1.417 194 I CB -0.030 37.587 38.000 -0.638 0.000 1.078 194 I HN 0.148 nan 8.210 nan 0.000 0.421 195 I N -0.713 119.639 120.570 -0.364 0.000 2.494 195 I HA -0.142 4.029 4.170 0.001 0.000 0.250 195 I C 1.382 177.121 176.117 -0.630 0.000 1.112 195 I CA 1.202 62.210 61.300 -0.486 0.000 1.438 195 I CB 0.070 37.590 38.000 -0.799 0.000 1.111 195 I HN 0.071 nan 8.210 nan 0.000 0.431 196 F N 0.279 120.079 119.950 -0.250 0.000 2.682 196 F HA 0.385 4.913 4.527 0.001 0.000 0.308 196 F C 1.714 177.335 175.800 -0.299 0.000 1.093 196 F CA -0.068 57.681 58.000 -0.418 0.000 1.244 196 F CB -0.227 38.692 39.000 -0.135 0.000 1.052 196 F HN 0.104 nan 8.300 nan 0.000 0.573 197 G N 1.195 110.012 108.800 0.027 0.000 2.168 197 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 197 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 197 G C 0.091 175.011 174.900 0.033 0.000 0.997 197 G CA 0.760 45.937 45.100 0.129 0.000 0.708 197 G HN 0.510 nan 8.290 nan 0.000 0.520 198 E N -1.632 118.519 120.200 -0.082 0.000 2.423 198 E HA 0.640 4.991 4.350 0.001 0.000 0.280 198 E C -0.107 176.223 176.600 -0.451 0.000 1.030 198 E CA -1.328 54.948 56.400 -0.207 0.000 0.812 198 E CB 0.909 30.495 29.700 -0.189 0.000 1.313 198 E HN 0.499 nan 8.360 nan 0.000 0.456 199 R N 0.749 121.002 120.500 -0.412 0.000 2.573 199 R HA 0.580 4.921 4.340 0.001 0.000 0.272 199 R C -1.227 174.693 176.300 -0.633 0.000 1.009 199 R CA -0.617 55.186 56.100 -0.495 0.000 1.059 199 R CB 0.768 30.912 30.300 -0.260 0.000 1.112 199 R HN 0.419 nan 8.270 nan 0.000 0.517 200 F N -0.063 119.772 119.950 -0.191 0.000 2.507 200 F HA 0.325 4.853 4.527 0.002 0.000 0.327 200 F C 0.892 176.591 175.800 -0.167 0.000 1.068 200 F CA -0.981 56.895 58.000 -0.207 0.000 0.965 200 F CB 2.173 40.975 39.000 -0.331 0.000 1.192 200 F HN 0.680 nan 8.300 nan 0.000 0.476 201 T N -2.068 112.517 114.554 0.052 0.000 2.849 201 T HA 0.198 4.549 4.350 0.001 0.000 0.284 201 T C 0.490 175.268 174.700 0.131 0.000 1.004 201 T CA -0.372 61.678 62.100 -0.084 0.000 1.021 201 T CB 0.479 69.295 68.868 -0.087 0.000 1.013 201 T HN 0.616 nan 8.240 nan 0.000 0.527 202 Y N -0.297 119.980 120.300 -0.038 0.000 2.632 202 Y HA 0.045 4.596 4.550 0.001 0.000 0.301 202 Y C 1.978 177.898 175.900 0.034 0.000 1.172 202 Y CA -0.386 57.728 58.100 0.023 0.000 1.328 202 Y CB 0.013 38.498 38.460 0.042 0.000 1.016 202 Y HN 0.653 nan 8.280 nan 0.000 0.529 203 E N -0.229 120.064 120.200 0.155 0.000 2.447 203 E HA -0.069 4.282 4.350 0.001 0.000 0.195 203 E C 0.325 176.981 176.600 0.094 0.000 1.028 203 E CA 0.136 56.596 56.400 0.100 0.000 0.876 203 E CB 0.006 29.740 29.700 0.057 0.000 0.885 203 E HN 0.094 nan 8.360 nan 0.000 0.500 204 D N 0.803 121.273 120.400 0.116 0.000 2.598 204 D HA -0.051 4.589 4.640 0.001 0.000 0.231 204 D C 0.768 177.149 176.300 0.134 0.000 1.127 204 D CA 0.275 54.339 54.000 0.106 0.000 1.126 204 D CB 0.011 40.864 40.800 0.089 0.000 1.124 204 D HN 0.141 nan 8.370 nan 0.000 0.485 205 T N -1.037 113.576 114.554 0.099 0.000 3.035 205 T HA -0.117 4.234 4.350 0.001 0.000 0.268 205 T C 1.216 175.967 174.700 0.084 0.000 1.109 205 T CA 0.456 62.609 62.100 0.087 0.000 1.119 205 T CB 0.202 69.101 68.868 0.051 0.000 0.900 205 T HN 0.046 nan 8.240 nan 0.000 0.503 206 D N 0.646 121.106 120.400 0.100 0.000 2.097 206 D HA 0.026 4.667 4.640 0.001 0.000 0.197 206 D C 1.479 177.762 176.300 -0.029 0.000 0.984 206 D CA 0.673 54.740 54.000 0.111 0.000 0.826 206 D CB -0.548 40.398 40.800 0.243 0.000 0.973 206 D HN 0.456 nan 8.370 nan 0.000 0.460 207 F N 1.517 121.416 119.950 -0.086 0.000 2.134 207 F HA -0.165 4.363 4.527 0.002 0.000 0.299 207 F C 2.382 178.067 175.800 -0.192 0.000 1.097 207 F CA 1.403 59.271 58.000 -0.221 0.000 1.264 207 F CB -0.062 38.850 39.000 -0.148 0.000 1.001 207 F HN -0.109 nan 8.300 nan 0.000 0.479 208 Q N -1.130 118.743 119.800 0.122 0.000 2.096 208 Q HA -0.298 4.043 4.340 0.001 0.000 0.204 208 Q C 2.079 178.032 176.000 -0.079 0.000 0.982 208 Q CA 1.971 57.805 55.803 0.053 0.000 0.850 208 Q CB -0.479 28.326 28.738 0.111 0.000 0.901 208 Q HN 0.611 nan 8.270 nan 0.000 0.422 209 H N 0.127 119.094 119.070 -0.173 0.000 2.389 209 H HA -0.082 4.475 4.556 0.001 0.000 0.299 209 H C 1.937 177.089 175.328 -0.292 0.000 1.081 209 H CA 1.560 57.494 56.048 -0.189 0.000 1.345 209 H CB -0.010 29.660 29.762 -0.154 0.000 1.393 209 H HN 0.125 nan 8.280 nan 0.000 0.520 210 M N 0.160 119.407 119.600 -0.588 0.000 2.117 210 M HA -0.144 4.337 4.480 0.001 0.000 0.262 210 M C 1.879 177.903 176.300 -0.460 0.000 1.065 210 M CA 1.581 56.456 55.300 -0.709 0.000 1.114 210 M CB -0.432 31.463 32.600 -1.175 0.000 1.361 210 M HN 0.495 nan 8.290 nan 0.000 0.408 211 I N -0.238 120.070 120.570 -0.436 0.000 2.394 211 I HA -0.260 3.911 4.170 0.001 0.000 0.251 211 I C 2.367 178.403 176.117 -0.134 0.000 1.136 211 I CA 1.087 62.250 61.300 -0.228 0.000 1.425 211 I CB -0.498 37.366 38.000 -0.227 0.000 1.079 211 I HN 0.442 nan 8.210 nan 0.000 0.425 212 E N 1.360 121.447 120.200 -0.189 0.000 2.077 212 E HA -0.205 4.146 4.350 0.001 0.000 0.193 212 E C 2.370 178.881 176.600 -0.147 0.000 0.989 212 E CA 1.082 57.394 56.400 -0.147 0.000 0.800 212 E CB 0.077 29.690 29.700 -0.144 0.000 0.746 212 E HN 0.465 nan 8.360 nan 0.000 0.452 213 L N -0.103 120.972 121.223 -0.247 0.000 2.156 213 L HA -0.097 4.244 4.340 0.001 0.000 0.208 213 L C 2.414 179.259 176.870 -0.041 0.000 1.095 213 L CA 0.768 55.492 54.840 -0.193 0.000 0.770 213 L CB -0.356 41.520 42.059 -0.306 0.000 0.914 213 L HN 0.220 nan 8.230 nan 0.000 0.439 214 F N 0.061 119.901 119.950 -0.183 0.000 2.206 214 F HA -0.201 4.327 4.527 0.002 0.000 0.298 214 F C 2.608 178.353 175.800 -0.093 0.000 1.090 214 F CA 0.663 58.591 58.000 -0.121 0.000 1.323 214 F CB 0.294 39.216 39.000 -0.129 0.000 1.028 214 F HN 0.025 nan 8.300 nan 0.000 0.492 215 S N 0.328 116.083 115.700 0.092 0.000 2.356 215 S HA -0.228 4.243 4.470 0.001 0.000 0.223 215 S C 1.574 176.182 174.600 0.013 0.000 1.032 215 S CA 1.489 59.689 58.200 0.001 0.000 1.005 215 S CB -0.434 62.743 63.200 -0.037 0.000 0.867 215 S HN 0.434 nan 8.310 nan 0.000 0.449 216 E N 1.247 121.449 120.200 0.002 0.000 2.086 216 E HA -0.214 4.137 4.350 0.001 0.000 0.200 216 E C 1.883 178.488 176.600 0.009 0.000 1.012 216 E CA 1.369 57.765 56.400 -0.008 0.000 0.812 216 E CB -0.238 29.445 29.700 -0.029 0.000 0.743 216 E HN 0.335 nan 8.360 nan 0.000 0.453 217 N N 0.063 118.790 118.700 0.046 0.000 2.120 217 N HA -0.132 4.609 4.740 0.001 0.000 0.188 217 N C 1.819 177.366 175.510 0.061 0.000 1.024 217 N CA 0.891 53.977 53.050 0.060 0.000 0.852 217 N CB -0.397 38.167 38.487 0.129 0.000 1.003 217 N HN 0.010 nan 8.380 nan 0.000 0.424 218 V N 1.070 121.023 119.914 0.065 0.000 2.490 218 V HA -0.184 3.937 4.120 0.001 0.000 0.250 218 V C 2.275 178.372 176.094 0.006 0.000 1.061 218 V CA 1.517 63.826 62.300 0.015 0.000 1.064 218 V CB -0.430 31.372 31.823 -0.034 0.000 0.670 218 V HN 0.371 nan 8.190 nan 0.000 0.461 219 E N 0.129 120.333 120.200 0.008 0.000 2.028 219 E HA -0.151 4.200 4.350 0.001 0.000 0.190 219 E C 2.192 178.800 176.600 0.013 0.000 0.984 219 E CA 1.000 57.407 56.400 0.011 0.000 0.800 219 E CB -0.111 29.593 29.700 0.006 0.000 0.758 219 E HN 0.548 nan 8.360 nan 0.000 0.448 220 L N 0.558 121.780 121.223 -0.001 0.000 2.191 220 L HA -0.136 4.205 4.340 0.001 0.000 0.212 220 L C 2.497 179.354 176.870 -0.020 0.000 1.103 220 L CA 0.803 55.633 54.840 -0.016 0.000 0.769 220 L CB -0.383 41.645 42.059 -0.050 0.000 0.908 220 L HN 0.199 nan 8.230 nan 0.000 0.438 221 A N 0.069 122.879 122.820 -0.017 0.000 2.076 221 A HA -0.110 4.211 4.320 0.001 0.000 0.220 221 A C 2.346 179.897 177.584 -0.056 0.000 1.160 221 A CA 1.712 53.724 52.037 -0.041 0.000 0.653 221 A CB -0.461 18.537 19.000 -0.004 0.000 0.801 221 A HN 0.409 nan 8.150 nan 0.000 0.455 222 A N -0.126 122.717 122.820 0.037 0.000 2.267 222 A HA 0.385 4.706 4.320 0.001 0.000 0.213 222 A C 1.339 179.088 177.584 0.275 0.000 1.192 222 A CA 0.665 52.807 52.037 0.174 0.000 0.851 222 A CB -0.503 18.584 19.000 0.145 0.000 0.881 222 A HN 0.711 nan 8.150 nan 0.000 0.494 223 S N -0.861 114.938 115.700 0.165 0.000 2.592 223 S HA 0.525 4.996 4.470 0.001 0.000 0.271 223 S C 1.324 176.076 174.600 0.253 0.000 1.326 223 S CA -0.063 58.227 58.200 0.150 0.000 1.024 223 S CB 1.374 64.613 63.200 0.065 0.000 0.921 223 S HN 0.863 nan 8.310 nan 0.000 0.527 224 A N 2.681 125.590 122.820 0.148 0.000 1.917 224 A HA -0.097 4.224 4.320 0.001 0.000 0.219 224 A C 2.401 180.067 177.584 0.136 0.000 1.182 224 A CA 2.242 54.353 52.037 0.124 0.000 0.633 224 A CB -1.754 17.264 19.000 0.029 0.000 0.819 224 A HN 0.911 nan 8.150 nan 0.000 0.448 225 S N -0.775 114.970 115.700 0.074 0.000 2.380 225 S HA -0.167 4.304 4.470 0.001 0.000 0.229 225 S C 1.807 176.417 174.600 0.017 0.000 1.043 225 S CA 1.656 59.867 58.200 0.018 0.000 1.038 225 S CB -0.449 62.747 63.200 -0.007 0.000 0.872 225 S HN 0.373 nan 8.310 nan 0.000 0.456 226 V N 0.306 120.242 119.914 0.038 0.000 2.649 226 V HA 0.003 4.124 4.120 0.001 0.000 0.248 226 V C 1.758 177.829 176.094 -0.040 0.000 1.054 226 V CA 1.120 63.417 62.300 -0.006 0.000 1.073 226 V CB -0.679 31.087 31.823 -0.096 0.000 0.699 226 V HN 0.392 nan 8.190 nan 0.000 0.463 227 F N 0.013 119.936 119.950 -0.044 0.000 2.161 227 F HA -0.181 4.346 4.527 0.001 0.000 0.300 227 F C 2.096 177.790 175.800 -0.177 0.000 1.089 227 F CA 1.684 59.632 58.000 -0.086 0.000 1.282 227 F CB -0.332 38.631 39.000 -0.061 0.000 1.010 227 F HN 0.072 nan 8.300 nan 0.000 0.485 228 L N -1.704 119.541 121.223 0.037 0.000 2.027 228 L HA -0.245 4.096 4.340 0.001 0.000 0.206 228 L C 2.352 179.093 176.870 -0.214 0.000 1.074 228 L CA 1.329 56.113 54.840 -0.094 0.000 0.745 228 L CB -0.961 41.126 42.059 0.045 0.000 0.898 228 L HN 0.136 nan 8.230 nan 0.000 0.433 229 Y N 1.525 121.695 120.300 -0.217 0.000 2.102 229 Y HA -0.354 4.197 4.550 0.001 0.000 0.280 229 Y C 2.520 178.271 175.900 -0.248 0.000 1.178 229 Y CA 1.986 59.958 58.100 -0.213 0.000 1.146 229 Y CB -0.362 38.036 38.460 -0.103 0.000 0.968 229 Y HN 0.229 nan 8.280 nan 0.000 0.504 230 N N 0.288 118.788 118.700 -0.333 0.000 2.166 230 N HA -0.148 4.593 4.740 0.001 0.000 0.186 230 N C 1.933 177.135 175.510 -0.514 0.000 1.019 230 N CA 1.341 54.136 53.050 -0.424 0.000 0.856 230 N CB -0.607 37.688 38.487 -0.321 0.000 0.993 230 N HN 0.564 nan 8.380 nan 0.000 0.426 231 A N 0.324 122.760 122.820 -0.640 0.000 1.872 231 A HA 0.037 4.357 4.320 0.001 0.000 0.214 231 A C 0.465 177.409 177.584 -1.068 0.000 1.187 231 A CA 0.835 52.285 52.037 -0.977 0.000 0.614 231 A CB -0.303 17.808 19.000 -1.482 0.000 0.826 231 A HN 0.230 nan 8.150 nan 0.000 0.442 232 F N -1.122 118.508 119.950 -0.535 0.000 2.449 232 F HA 0.359 4.887 4.527 0.002 0.000 0.344 232 F C -2.131 173.047 175.800 -1.037 0.000 1.180 232 F CA -1.956 55.546 58.000 -0.829 0.000 1.209 232 F CB 1.392 39.739 39.000 -1.089 0.000 1.440 232 F HN 0.048 nan 8.300 nan 0.000 0.526 233 P HA -0.154 nan 4.420 nan 0.000 0.225 233 P C 1.606 178.764 177.300 -0.237 0.000 1.148 233 P CA 1.024 63.708 63.100 -0.692 0.000 0.779 233 P CB -0.101 31.305 31.700 -0.491 0.000 0.780 234 W N -0.648 120.672 121.300 0.034 0.000 2.468 234 W HA -0.048 4.613 4.660 0.001 0.000 0.262 234 W C 1.165 177.779 176.519 0.158 0.000 1.241 234 W CA 0.196 57.599 57.345 0.096 0.000 1.232 234 W CB -1.758 27.755 29.460 0.088 0.000 1.124 234 W HN -0.051 nan 8.180 nan 0.000 0.597 235 I N 2.209 122.723 120.570 -0.092 0.000 2.657 235 I HA -0.196 3.975 4.170 0.001 0.000 0.261 235 I C 2.779 179.128 176.117 0.387 0.000 1.212 235 I CA 1.515 62.850 61.300 0.059 0.000 1.453 235 I CB -1.004 36.873 38.000 -0.204 0.000 1.092 235 I HN 0.059 nan 8.210 nan 0.000 0.452 236 G N 1.129 110.232 108.800 0.505 0.000 2.499 236 G HA2 -0.226 3.735 3.960 0.001 0.000 0.221 236 G HA3 -0.226 3.735 3.960 0.001 0.000 0.221 236 G C 1.611 176.703 174.900 0.321 0.000 1.109 236 G CA 0.495 45.911 45.100 0.527 0.000 0.749 236 G HN 0.402 nan 8.290 nan 0.000 0.568 237 I N 0.269 121.012 120.570 0.288 0.000 2.493 237 I HA -0.001 4.169 4.170 0.001 0.000 0.254 237 I C 0.842 177.057 176.117 0.164 0.000 1.160 237 I CA 0.138 61.556 61.300 0.196 0.000 1.445 237 I CB -0.099 38.022 38.000 0.202 0.000 1.086 237 I HN 0.034 nan 8.210 nan 0.000 0.433 238 L N 3.232 124.603 121.223 0.246 0.000 2.418 238 L HA 0.071 4.412 4.340 0.001 0.000 0.274 238 L C -1.089 175.823 176.870 0.070 0.000 1.135 238 L CA -1.087 53.868 54.840 0.190 0.000 0.870 238 L CB 0.230 42.455 42.059 0.277 0.000 1.154 238 L HN -0.066 nan 8.230 nan 0.000 0.462 239 P HA -0.068 nan 4.420 nan 0.000 0.227 239 P C 0.032 177.024 177.300 -0.514 0.000 1.161 239 P CA 0.948 63.765 63.100 -0.471 0.000 0.788 239 P CB 0.204 31.429 31.700 -0.791 0.000 0.822 240 F N 0.193 120.207 119.950 0.106 0.000 2.440 240 F HA 0.657 5.184 4.527 0.000 0.000 0.328 240 F C 1.277 177.186 175.800 0.181 0.000 1.070 240 F CA -0.005 58.050 58.000 0.092 0.000 1.011 240 F CB 1.530 40.576 39.000 0.076 0.000 1.226 240 F HN 0.018 nan 8.300 nan 0.000 0.491 241 G N 1.199 110.189 108.800 0.316 0.000 2.440 241 G HA2 -0.113 3.848 3.960 0.001 0.000 0.684 241 G HA3 -0.113 3.848 3.960 0.001 0.000 0.684 241 G C -0.193 174.821 174.900 0.189 0.000 1.309 241 G CA -0.973 44.288 45.100 0.269 0.000 0.931 241 G HN 0.608 nan 8.290 nan 0.000 0.612 242 K N -0.236 120.241 120.400 0.129 0.000 2.280 242 K HA -0.135 4.186 4.320 0.001 0.000 0.202 242 K C 2.218 178.752 176.600 -0.109 0.000 1.047 242 K CA 1.724 58.015 56.287 0.006 0.000 0.942 242 K CB -0.185 32.311 32.500 -0.006 0.000 0.739 242 K HN 0.737 nan 8.250 nan 0.000 0.457 243 H N 0.558 119.422 119.070 -0.345 0.000 2.389 243 H HA -0.024 4.533 4.556 0.001 0.000 0.299 243 H C 1.568 176.256 175.328 -1.067 0.000 1.081 243 H CA 0.915 56.514 56.048 -0.750 0.000 1.345 243 H CB -0.248 29.136 29.762 -0.630 0.000 1.393 243 H HN 0.099 nan 8.280 nan 0.000 0.520 244 Q N 0.900 120.102 119.800 -0.996 0.000 2.123 244 Q HA -0.105 4.236 4.340 0.001 0.000 0.199 244 Q C 2.440 178.230 176.000 -0.350 0.000 0.966 244 Q CA 1.054 56.483 55.803 -0.624 0.000 0.845 244 Q CB -0.277 28.210 28.738 -0.418 0.000 0.907 244 Q HN 0.666 nan 8.270 nan 0.000 0.439 245 Q N 0.409 120.048 119.800 -0.267 0.000 2.077 245 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 245 Q C 2.181 178.065 176.000 -0.194 0.000 0.989 245 Q CA 1.133 56.837 55.803 -0.166 0.000 0.853 245 Q CB -0.141 28.533 28.738 -0.106 0.000 0.907 245 Q HN 0.343 nan 8.270 nan 0.000 0.418 246 L N -0.172 120.860 121.223 -0.319 0.000 2.017 246 L HA -0.195 4.146 4.340 0.001 0.000 0.208 246 L C 2.076 178.854 176.870 -0.155 0.000 1.073 246 L CA 1.214 55.891 54.840 -0.271 0.000 0.745 246 L CB -0.265 41.571 42.059 -0.372 0.000 0.894 246 L HN 0.224 nan 8.230 nan 0.000 0.432 247 F N -0.102 119.753 119.950 -0.158 0.000 2.134 247 F HA -0.178 4.350 4.527 0.001 0.000 0.299 247 F C 2.749 178.480 175.800 -0.116 0.000 1.097 247 F CA 1.320 59.230 58.000 -0.150 0.000 1.264 247 F CB -1.154 37.732 39.000 -0.189 0.000 1.001 247 F HN 0.086 nan 8.300 nan 0.000 0.479 248 R N 0.615 121.146 120.500 0.052 0.000 2.070 248 R HA -0.188 4.152 4.340 0.001 0.000 0.233 248 R C 2.086 178.381 176.300 -0.009 0.000 1.137 248 R CA 1.838 57.944 56.100 0.010 0.000 0.945 248 R CB -0.378 29.911 30.300 -0.019 0.000 0.845 248 R HN 0.153 nan 8.270 nan 0.000 0.430 249 N N 0.521 119.197 118.700 -0.039 0.000 2.060 249 N HA -0.205 4.536 4.740 0.001 0.000 0.195 249 N C 1.563 177.023 175.510 -0.085 0.000 1.028 249 N CA 1.884 54.891 53.050 -0.071 0.000 0.861 249 N CB -0.497 37.938 38.487 -0.086 0.000 1.029 249 N HN 0.375 nan 8.380 nan 0.000 0.428 250 A N 0.397 123.188 122.820 -0.049 0.000 1.933 250 A HA 0.054 4.374 4.320 0.001 0.000 0.218 250 A C 2.307 179.889 177.584 -0.003 0.000 1.175 250 A CA 1.879 53.884 52.037 -0.054 0.000 0.628 250 A CB -0.873 18.142 19.000 0.025 0.000 0.814 250 A HN 0.339 nan 8.150 nan 0.000 0.444 251 A N -0.377 122.450 122.820 0.012 0.000 1.845 251 A HA -0.020 4.301 4.320 0.001 0.000 0.215 251 A C 2.210 179.833 177.584 0.065 0.000 1.195 251 A CA 1.838 53.892 52.037 0.028 0.000 0.616 251 A CB -1.157 17.846 19.000 0.005 0.000 0.832 251 A HN 0.442 nan 8.150 nan 0.000 0.443 252 V N -0.213 119.720 119.914 0.031 0.000 2.324 252 V HA -0.275 3.846 4.120 0.001 0.000 0.250 252 V C 2.562 178.681 176.094 0.042 0.000 1.060 252 V CA 2.150 64.477 62.300 0.045 0.000 1.042 252 V CB -0.961 30.876 31.823 0.023 0.000 0.650 252 V HN 0.366 nan 8.190 nan 0.000 0.450 253 V N -1.210 118.671 119.914 -0.054 0.000 2.343 253 V HA -0.298 3.823 4.120 0.001 0.000 0.247 253 V C 2.170 178.264 176.094 0.001 0.000 1.051 253 V CA 2.424 64.643 62.300 -0.136 0.000 1.036 253 V CB -0.756 30.795 31.823 -0.453 0.000 0.654 253 V HN 0.646 nan 8.190 nan 0.000 0.451 254 Y N 1.097 121.355 120.300 -0.070 0.000 2.165 254 Y HA -0.308 4.243 4.550 0.002 0.000 0.286 254 Y C 2.351 178.264 175.900 0.020 0.000 1.155 254 Y CA 2.333 60.429 58.100 -0.007 0.000 1.164 254 Y CB -0.182 38.288 38.460 0.017 0.000 0.978 254 Y HN 0.399 nan 8.280 nan 0.000 0.513 255 D N -0.801 119.743 120.400 0.240 0.000 2.084 255 D HA -0.239 4.402 4.640 0.001 0.000 0.196 255 D C 2.024 178.364 176.300 0.066 0.000 0.985 255 D CA 1.456 55.550 54.000 0.157 0.000 0.826 255 D CB -0.500 40.387 40.800 0.145 0.000 0.978 255 D HN 0.344 nan 8.370 nan 0.000 0.456 256 F N 0.764 120.694 119.950 -0.032 0.000 2.065 256 F HA -0.185 4.343 4.527 0.001 0.000 0.298 256 F C 2.020 177.775 175.800 -0.075 0.000 1.112 256 F CA 1.453 59.420 58.000 -0.055 0.000 1.212 256 F CB -0.290 38.674 39.000 -0.060 0.000 0.975 256 F HN -0.005 nan 8.300 nan 0.000 0.476 257 L N -0.077 121.261 121.223 0.191 0.000 2.079 257 L HA -0.275 4.065 4.340 0.001 0.000 0.210 257 L C 2.718 179.544 176.870 -0.074 0.000 1.081 257 L CA 1.666 56.565 54.840 0.099 0.000 0.752 257 L CB -0.963 41.146 42.059 0.083 0.000 0.896 257 L HN 0.367 nan 8.230 nan 0.000 0.433 258 S N -0.614 114.975 115.700 -0.184 0.000 2.402 258 S HA -0.165 4.306 4.470 0.001 0.000 0.229 258 S C 2.066 176.571 174.600 -0.157 0.000 1.021 258 S CA 0.580 58.662 58.200 -0.197 0.000 0.974 258 S CB -0.259 62.802 63.200 -0.230 0.000 0.800 258 S HN 0.359 nan 8.310 nan 0.000 0.484 259 R N 0.467 120.845 120.500 -0.203 0.000 2.073 259 R HA 0.230 4.571 4.340 0.001 0.000 0.229 259 R C 2.381 178.506 176.300 -0.292 0.000 1.120 259 R CA 1.181 57.134 56.100 -0.245 0.000 0.967 259 R CB -0.535 29.583 30.300 -0.304 0.000 0.862 259 R HN 0.392 nan 8.270 nan 0.000 0.436 260 L N 0.564 121.554 121.223 -0.388 0.000 2.042 260 L HA -0.234 4.107 4.340 0.001 0.000 0.210 260 L C 2.270 179.010 176.870 -0.216 0.000 1.076 260 L CA 1.452 56.054 54.840 -0.397 0.000 0.749 260 L CB -0.290 41.484 42.059 -0.474 0.000 0.893 260 L HN 0.238 nan 8.230 nan 0.000 0.432 261 I N -0.834 119.697 120.570 -0.064 0.000 2.286 261 I HA -0.253 3.918 4.170 0.001 0.000 0.248 261 I C 2.540 178.653 176.117 -0.006 0.000 1.115 261 I CA 0.916 62.245 61.300 0.047 0.000 1.392 261 I CB -0.278 37.741 38.000 0.031 0.000 1.065 261 I HN 0.268 nan 8.210 nan 0.000 0.418 262 E N 1.285 121.451 120.200 -0.057 0.000 2.017 262 E HA -0.216 4.135 4.350 0.001 0.000 0.193 262 E C 2.142 178.717 176.600 -0.040 0.000 0.997 262 E CA 1.271 57.643 56.400 -0.047 0.000 0.804 262 E CB -0.325 29.336 29.700 -0.065 0.000 0.757 262 E HN 0.471 nan 8.360 nan 0.000 0.448 263 K N 0.652 121.004 120.400 -0.079 0.000 2.113 263 K HA -0.118 4.203 4.320 0.001 0.000 0.208 263 K C 2.041 178.631 176.600 -0.016 0.000 1.047 263 K CA 1.295 57.542 56.287 -0.067 0.000 0.928 263 K CB -0.157 32.270 32.500 -0.123 0.000 0.716 263 K HN 0.062 nan 8.250 nan 0.000 0.446 264 A N 0.954 123.772 122.820 -0.003 0.000 2.119 264 A HA -0.078 4.243 4.320 0.001 0.000 0.217 264 A C 1.937 179.626 177.584 0.175 0.000 1.153 264 A CA 1.520 53.606 52.037 0.082 0.000 0.692 264 A CB -0.167 18.881 19.000 0.080 0.000 0.799 264 A HN 0.340 nan 8.150 nan 0.000 0.458 265 S N -1.418 114.344 115.700 0.103 0.000 2.524 265 S HA 0.115 4.586 4.470 0.001 0.000 0.215 265 S C 1.457 176.087 174.600 0.050 0.000 0.986 265 S CA 0.546 58.803 58.200 0.095 0.000 0.911 265 S CB -0.156 63.081 63.200 0.061 0.000 0.805 265 S HN 0.127 nan 8.310 nan 0.000 0.501 266 V N 3.567 123.503 119.914 0.036 0.000 2.231 266 V HA -0.230 3.890 4.120 0.001 0.000 0.250 266 V C 1.580 177.683 176.094 0.015 0.000 1.058 266 V CA 2.095 64.405 62.300 0.016 0.000 1.022 266 V CB -0.676 31.152 31.823 0.008 0.000 0.640 266 V HN 0.582 nan 8.190 nan 0.000 0.445 267 N N 0.031 118.744 118.700 0.022 0.000 2.322 267 N HA 0.052 4.793 4.740 0.001 0.000 0.216 267 N C 0.632 176.139 175.510 -0.004 0.000 1.144 267 N CA -0.022 53.033 53.050 0.009 0.000 0.830 267 N CB -0.338 38.156 38.487 0.011 0.000 1.034 267 N HN 0.493 nan 8.380 nan 0.000 0.484 268 R N 0.969 121.467 120.500 -0.003 0.000 2.522 268 R HA -0.000 4.341 4.340 0.001 0.000 0.284 268 R C -0.545 175.738 176.300 -0.029 0.000 1.032 268 R CA 0.188 56.273 56.100 -0.025 0.000 1.049 268 R CB 0.421 30.714 30.300 -0.012 0.000 0.956 268 R HN -0.275 nan 8.270 nan 0.000 0.422 269 K N 6.581 126.956 120.400 -0.042 0.000 2.299 269 K HA 0.275 4.596 4.320 0.001 0.000 0.268 269 K C -2.410 174.166 176.600 -0.040 0.000 1.075 269 K CA -1.778 54.489 56.287 -0.034 0.000 0.936 269 K CB 1.227 33.710 32.500 -0.028 0.000 1.228 269 K HN 0.680 nan 8.250 nan 0.000 0.454 270 P HA -0.107 nan 4.420 nan 0.000 0.264 270 P C 0.393 177.663 177.300 -0.049 0.000 1.173 270 P CA 0.745 63.817 63.100 -0.046 0.000 0.761 270 P CB 0.352 32.028 31.700 -0.039 0.000 0.794 271 Q N -0.624 119.138 119.800 -0.063 0.000 2.315 271 Q HA -0.214 4.127 4.340 0.001 0.000 0.221 271 Q C 0.325 176.291 176.000 -0.057 0.000 0.780 271 Q CA 1.736 57.498 55.803 -0.069 0.000 1.357 271 Q CB -2.510 26.189 28.738 -0.065 0.000 1.766 271 Q HN 0.517 nan 8.270 nan 0.000 0.613 272 L N 0.324 121.522 121.223 -0.041 0.000 2.488 272 L HA 0.406 4.747 4.340 0.001 0.000 0.250 272 L C -2.286 174.579 176.870 -0.008 0.000 1.280 272 L CA -1.942 52.889 54.840 -0.016 0.000 0.929 272 L CB 1.337 43.391 42.059 -0.009 0.000 1.200 272 L HN 0.037 nan 8.230 nan 0.000 0.495 273 P HA 0.153 nan 4.420 nan 0.000 0.278 273 P C -0.386 176.944 177.300 0.051 0.000 1.238 273 P CA -0.289 62.808 63.100 -0.005 0.000 0.794 273 P CB 1.700 33.453 31.700 0.088 0.000 0.955 274 Q N 0.870 120.483 119.800 -0.312 0.000 2.319 274 Q HA 0.109 4.450 4.340 0.001 0.000 0.209 274 Q C 0.159 175.712 176.000 -0.745 0.000 0.884 274 Q CA 0.751 56.355 55.803 -0.332 0.000 0.938 274 Q CB -0.119 28.396 28.738 -0.373 0.000 1.098 274 Q HN 0.761 nan 8.270 nan 0.000 0.517 275 H N -5.563 112.888 119.070 -1.030 0.000 2.849 275 H HA 0.108 4.665 4.556 0.002 0.000 0.271 275 H C 0.016 174.807 175.328 -0.895 0.000 1.461 275 H CA -0.942 54.304 56.048 -1.335 0.000 1.146 275 H CB -0.585 28.876 29.762 -0.503 0.000 1.834 275 H HN -0.172 nan 8.280 nan 0.000 0.555 276 F N 0.838 120.579 119.950 -0.349 0.000 2.171 276 F HA -0.108 4.420 4.527 0.001 0.000 0.300 276 F C 1.594 177.444 175.800 0.083 0.000 1.090 276 F CA 1.996 59.975 58.000 -0.035 0.000 1.293 276 F CB -0.300 38.700 39.000 0.000 0.000 1.013 276 F HN 0.277 nan 8.300 nan 0.000 0.486 277 V N 0.626 120.600 119.914 0.099 0.000 2.261 277 V HA -0.321 3.800 4.120 0.001 0.000 0.246 277 V C 2.124 178.255 176.094 0.062 0.000 1.047 277 V CA 2.315 64.645 62.300 0.050 0.000 1.015 277 V CB -0.738 31.133 31.823 0.080 0.000 0.642 277 V HN 0.267 nan 8.190 nan 0.000 0.446 278 D N 0.343 120.843 120.400 0.168 0.000 2.123 278 D HA -0.151 4.490 4.640 0.001 0.000 0.196 278 D C 2.194 178.445 176.300 -0.081 0.000 0.992 278 D CA 1.677 55.665 54.000 -0.021 0.000 0.833 278 D CB -0.393 40.283 40.800 -0.208 0.000 0.954 278 D HN 0.450 nan 8.370 nan 0.000 0.455 279 A N -0.163 122.598 122.820 -0.099 0.000 1.902 279 A HA -0.217 4.104 4.320 0.001 0.000 0.217 279 A C 2.203 179.618 177.584 -0.283 0.000 1.181 279 A CA 1.223 53.181 52.037 -0.132 0.000 0.623 279 A CB -1.031 17.962 19.000 -0.013 0.000 0.818 279 A HN 0.350 nan 8.150 nan 0.000 0.443 280 Y N 0.347 120.359 120.300 -0.481 0.000 2.163 280 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 280 Y C 2.072 177.741 175.900 -0.386 0.000 1.136 280 Y CA 1.843 59.627 58.100 -0.526 0.000 1.147 280 Y CB -0.164 37.989 38.460 -0.513 0.000 0.987 280 Y HN 0.221 nan 8.280 nan 0.000 0.509 281 L N -0.276 120.941 121.223 -0.009 0.000 2.083 281 L HA -0.257 4.083 4.340 0.001 0.000 0.209 281 L C 1.984 178.770 176.870 -0.141 0.000 1.083 281 L CA 1.430 56.253 54.840 -0.028 0.000 0.752 281 L CB -0.651 41.408 42.059 0.001 0.000 0.899 281 L HN 0.208 nan 8.230 nan 0.000 0.433 282 D N -0.143 120.150 120.400 -0.179 0.000 2.133 282 D HA -0.189 4.452 4.640 0.001 0.000 0.195 282 D C 2.229 178.351 176.300 -0.297 0.000 0.997 282 D CA 1.042 54.921 54.000 -0.201 0.000 0.840 282 D CB -0.052 40.633 40.800 -0.191 0.000 0.947 282 D HN 0.268 nan 8.370 nan 0.000 0.452 283 E N -0.084 119.814 120.200 -0.503 0.000 2.072 283 E HA -0.073 4.278 4.350 0.001 0.000 0.191 283 E C 2.283 178.533 176.600 -0.584 0.000 0.985 283 E CA 0.471 56.408 56.400 -0.772 0.000 0.801 283 E CB -0.249 28.455 29.700 -1.660 0.000 0.750 283 E HN 0.408 nan 8.360 nan 0.000 0.452 284 M N 0.769 120.095 119.600 -0.456 0.000 2.149 284 M HA -0.179 4.301 4.480 0.001 0.000 0.261 284 M C 1.618 177.863 176.300 -0.092 0.000 1.064 284 M CA 1.236 56.441 55.300 -0.158 0.000 1.102 284 M CB -0.244 32.341 32.600 -0.024 0.000 1.369 284 M HN -0.084 nan 8.290 nan 0.000 0.408 285 D N 0.312 120.644 120.400 -0.114 0.000 2.097 285 D HA -0.154 4.486 4.640 0.001 0.000 0.195 285 D C 1.983 178.237 176.300 -0.077 0.000 0.989 285 D CA 1.325 55.278 54.000 -0.078 0.000 0.827 285 D CB -0.294 40.459 40.800 -0.078 0.000 0.966 285 D HN 0.435 nan 8.370 nan 0.000 0.456 286 Q N -0.516 119.217 119.800 -0.112 0.000 2.297 286 Q HA 0.053 4.394 4.340 0.001 0.000 0.204 286 Q C 1.706 177.674 176.000 -0.052 0.000 0.962 286 Q CA 1.130 56.881 55.803 -0.088 0.000 0.879 286 Q CB 0.109 28.778 28.738 -0.116 0.000 0.947 286 Q HN 0.205 nan 8.270 nan 0.000 0.462 287 G N -0.186 108.589 108.800 -0.041 0.000 3.434 287 G HA2 0.011 3.972 3.960 0.001 0.000 0.258 287 G HA3 0.011 3.972 3.960 0.001 0.000 0.258 287 G C 0.795 175.708 174.900 0.021 0.000 1.128 287 G CA -0.325 44.785 45.100 0.016 0.000 0.792 287 G HN 0.073 nan 8.290 nan 0.000 0.539 288 K N 0.696 121.097 120.400 0.002 0.000 2.103 288 K HA -0.100 4.221 4.320 0.001 0.000 0.207 288 K C 1.526 178.134 176.600 0.013 0.000 1.048 288 K CA 1.122 57.415 56.287 0.009 0.000 0.930 288 K CB 0.098 32.597 32.500 -0.002 0.000 0.716 288 K HN 0.164 nan 8.250 nan 0.000 0.444 289 N N 0.713 119.418 118.700 0.008 0.000 2.373 289 N HA -0.066 4.675 4.740 0.001 0.000 0.181 289 N C -0.055 175.463 175.510 0.013 0.000 1.082 289 N CA 0.366 53.421 53.050 0.009 0.000 0.885 289 N CB 0.121 38.610 38.487 0.003 0.000 0.977 289 N HN 0.133 nan 8.380 nan 0.000 0.462 290 D N 1.518 121.928 120.400 0.017 0.000 2.325 290 D HA 0.118 4.759 4.640 0.001 0.000 0.251 290 D C -1.629 174.688 176.300 0.028 0.000 1.196 290 D CA -1.783 52.229 54.000 0.021 0.000 0.866 290 D CB 1.889 42.704 40.800 0.025 0.000 1.101 290 D HN 0.036 nan 8.370 nan 0.000 0.476 291 P HA -0.052 nan 4.420 nan 0.000 0.221 291 P C 1.091 178.409 177.300 0.030 0.000 1.155 291 P CA 0.602 63.718 63.100 0.028 0.000 0.812 291 P CB 0.101 31.815 31.700 0.022 0.000 0.801 292 S N -1.550 114.164 115.700 0.023 0.000 2.561 292 S HA 0.029 4.500 4.470 0.001 0.000 0.225 292 S C 1.119 175.727 174.600 0.014 0.000 0.977 292 S CA -0.194 58.017 58.200 0.018 0.000 0.926 292 S CB -1.229 61.978 63.200 0.011 0.000 0.769 292 S HN 0.093 nan 8.310 nan 0.000 0.533 293 S N 2.508 118.225 115.700 0.028 0.000 2.593 293 S HA 0.049 4.520 4.470 0.001 0.000 0.300 293 S C 1.329 175.940 174.600 0.017 0.000 1.267 293 S CA 0.543 58.766 58.200 0.039 0.000 1.065 293 S CB 0.397 63.658 63.200 0.102 0.000 0.807 293 S HN 0.656 nan 8.310 nan 0.000 0.499 294 T N 3.085 117.579 114.554 -0.100 0.000 3.060 294 T HA 0.278 4.629 4.350 0.001 0.000 0.249 294 T C 0.307 174.997 174.700 -0.018 0.000 1.079 294 T CA -0.300 61.754 62.100 -0.077 0.000 1.013 294 T CB -0.374 68.424 68.868 -0.116 0.000 0.975 294 T HN 0.452 nan 8.240 nan 0.000 0.518 295 F N 3.487 123.471 119.950 0.058 0.000 2.484 295 F HA 0.512 5.040 4.527 0.001 0.000 0.360 295 F C 1.079 177.003 175.800 0.206 0.000 1.101 295 F CA -0.200 57.824 58.000 0.041 0.000 1.251 295 F CB 0.837 39.620 39.000 -0.362 0.000 1.132 295 F HN 0.297 nan 8.300 nan 0.000 0.570 296 S N 0.376 116.426 115.700 0.583 0.000 2.596 296 S HA 0.266 4.737 4.470 0.001 0.000 0.270 296 S C 0.342 175.112 174.600 0.284 0.000 1.155 296 S CA -0.590 57.823 58.200 0.354 0.000 0.827 296 S CB 1.796 65.134 63.200 0.231 0.000 1.130 296 S HN 0.427 nan 8.310 nan 0.000 0.467 297 K N 0.773 121.250 120.400 0.130 0.000 2.103 297 K HA -0.102 4.219 4.320 0.001 0.000 0.207 297 K C 1.731 178.262 176.600 -0.116 0.000 1.048 297 K CA 2.385 58.671 56.287 -0.001 0.000 0.930 297 K CB -1.318 31.185 32.500 0.004 0.000 0.716 297 K HN 0.732 nan 8.250 nan 0.000 0.444 298 E N -0.121 120.022 120.200 -0.095 0.000 2.031 298 E HA -0.123 4.228 4.350 0.001 0.000 0.193 298 E C 2.111 178.397 176.600 -0.523 0.000 0.994 298 E CA 1.459 57.662 56.400 -0.328 0.000 0.800 298 E CB -0.252 29.360 29.700 -0.147 0.000 0.752 298 E HN 0.424 nan 8.360 nan 0.000 0.447 299 N N 0.908 119.579 118.700 -0.048 0.000 2.381 299 N HA -0.133 4.608 4.740 0.001 0.000 0.182 299 N C 1.747 177.344 175.510 0.144 0.000 1.025 299 N CA 0.401 53.571 53.050 0.201 0.000 0.888 299 N CB -0.144 38.613 38.487 0.450 0.000 0.965 299 N HN 0.105 nan 8.380 nan 0.000 0.438 300 L N 1.029 122.125 121.223 -0.212 0.000 2.027 300 L HA 0.064 4.405 4.340 0.001 0.000 0.206 300 L C 1.861 178.576 176.870 -0.258 0.000 1.074 300 L CA 1.239 55.679 54.840 -0.667 0.000 0.745 300 L CB -0.587 40.910 42.059 -0.937 0.000 0.898 300 L HN 0.033 nan 8.230 nan 0.000 0.433 301 I N -1.336 119.052 120.570 -0.304 0.000 2.226 301 I HA -0.287 3.884 4.170 0.001 0.000 0.245 301 I C 2.129 178.221 176.117 -0.041 0.000 1.100 301 I CA 1.010 62.136 61.300 -0.290 0.000 1.374 301 I CB -0.379 37.213 38.000 -0.679 0.000 1.057 301 I HN 0.153 nan 8.210 nan 0.000 0.413 302 F N 1.114 121.089 119.950 0.041 0.000 2.113 302 F HA -0.191 4.336 4.527 0.001 0.000 0.297 302 F C 3.004 178.873 175.800 0.114 0.000 1.103 302 F CA 1.374 59.433 58.000 0.099 0.000 1.248 302 F CB -1.488 37.572 39.000 0.099 0.000 0.999 302 F HN 0.138 nan 8.300 nan 0.000 0.475 303 S N -0.335 115.559 115.700 0.324 0.000 2.387 303 S HA -0.095 4.376 4.470 0.001 0.000 0.226 303 S C 2.131 176.850 174.600 0.200 0.000 1.026 303 S CA 1.094 59.463 58.200 0.281 0.000 0.972 303 S CB -1.104 62.364 63.200 0.448 0.000 0.814 303 S HN 0.121 nan 8.310 nan 0.000 0.477 304 V N 2.557 122.592 119.914 0.202 0.000 2.295 304 V HA -0.078 4.043 4.120 0.001 0.000 0.246 304 V C 2.935 179.135 176.094 0.176 0.000 1.049 304 V CA 1.999 64.383 62.300 0.139 0.000 1.024 304 V CB -1.658 30.260 31.823 0.157 0.000 0.648 304 V HN 0.651 nan 8.190 nan 0.000 0.447 305 G N -0.769 108.191 108.800 0.268 0.000 2.440 305 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 305 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 305 G C 1.454 176.545 174.900 0.318 0.000 1.154 305 G CA 0.967 46.337 45.100 0.451 0.000 0.767 305 G HN 0.580 nan 8.290 nan 0.000 0.552 306 E N -0.008 120.324 120.200 0.220 0.000 2.051 306 E HA -0.048 4.303 4.350 0.001 0.000 0.192 306 E C 2.575 179.165 176.600 -0.017 0.000 0.991 306 E CA 0.639 57.081 56.400 0.071 0.000 0.799 306 E CB -0.199 29.546 29.700 0.075 0.000 0.748 306 E HN 0.390 nan 8.360 nan 0.000 0.449 307 L N 0.665 121.889 121.223 0.002 0.000 2.046 307 L HA -0.204 4.137 4.340 0.001 0.000 0.208 307 L C 2.435 179.315 176.870 0.016 0.000 1.077 307 L CA 1.006 55.832 54.840 -0.024 0.000 0.747 307 L CB -0.353 41.671 42.059 -0.058 0.000 0.896 307 L HN 0.170 nan 8.230 nan 0.000 0.432 308 I N -0.653 119.941 120.570 0.041 0.000 2.142 308 I HA -0.314 3.857 4.170 0.001 0.000 0.240 308 I C 2.455 178.534 176.117 -0.063 0.000 1.078 308 I CA 1.383 62.726 61.300 0.071 0.000 1.343 308 I CB -0.148 37.967 38.000 0.191 0.000 1.046 308 I HN 0.193 nan 8.210 nan 0.000 0.405 309 I N 0.794 121.194 120.570 -0.284 0.000 2.439 309 I HA -0.150 4.021 4.170 0.001 0.000 0.251 309 I C 2.459 178.412 176.117 -0.273 0.000 1.139 309 I CA 1.235 62.239 61.300 -0.494 0.000 1.438 309 I CB -0.459 36.799 38.000 -1.238 0.000 1.085 309 I HN 0.120 nan 8.210 nan 0.000 0.427 310 A N 0.009 122.719 122.820 -0.183 0.000 1.902 310 A HA -0.057 4.264 4.320 0.001 0.000 0.217 310 A C 2.416 179.978 177.584 -0.036 0.000 1.181 310 A CA 1.634 53.612 52.037 -0.098 0.000 0.623 310 A CB -1.570 17.389 19.000 -0.070 0.000 0.818 310 A HN 0.454 nan 8.150 nan 0.000 0.443 311 G N -1.360 107.437 108.800 -0.004 0.000 2.402 311 G HA2 -0.072 3.889 3.960 0.001 0.000 0.216 311 G HA3 -0.072 3.889 3.960 0.001 0.000 0.216 311 G C 1.578 176.494 174.900 0.027 0.000 1.162 311 G CA 1.613 46.745 45.100 0.052 0.000 0.777 311 G HN 0.434 nan 8.290 nan 0.000 0.539 312 T N 0.658 115.210 114.554 -0.004 0.000 2.770 312 T HA 0.002 4.353 4.350 0.001 0.000 0.258 312 T C 2.237 176.909 174.700 -0.048 0.000 1.039 312 T CA 1.082 63.172 62.100 -0.017 0.000 1.143 312 T CB -0.102 68.761 68.868 -0.008 0.000 0.866 312 T HN 0.102 nan 8.240 nan 0.000 0.428 313 E N 1.154 121.307 120.200 -0.078 0.000 2.049 313 E HA -0.154 4.197 4.350 0.001 0.000 0.198 313 E C 2.715 179.294 176.600 -0.035 0.000 1.007 313 E CA 2.030 58.388 56.400 -0.070 0.000 0.809 313 E CB -0.678 28.965 29.700 -0.096 0.000 0.749 313 E HN 0.708 nan 8.360 nan 0.000 0.450 314 T N -1.408 113.132 114.554 -0.023 0.000 2.668 314 T HA -0.086 4.265 4.350 0.001 0.000 0.258 314 T C 2.122 176.828 174.700 0.011 0.000 1.051 314 T CA 2.006 64.105 62.100 -0.002 0.000 1.155 314 T CB -0.971 67.899 68.868 0.004 0.000 0.864 314 T HN 0.013 nan 8.240 nan 0.000 0.413 315 T N 2.040 116.606 114.554 0.020 0.000 2.699 315 T HA -0.139 4.212 4.350 0.001 0.000 0.268 315 T C 2.237 176.922 174.700 -0.025 0.000 1.036 315 T CA 1.958 64.069 62.100 0.018 0.000 1.147 315 T CB -1.285 67.604 68.868 0.034 0.000 0.862 315 T HN 0.518 nan 8.240 nan 0.000 0.446 316 T N 2.596 117.117 114.554 -0.055 0.000 2.653 316 T HA -0.167 4.184 4.350 0.001 0.000 0.268 316 T C 2.039 176.714 174.700 -0.042 0.000 1.035 316 T CA 1.403 63.453 62.100 -0.083 0.000 1.154 316 T CB -0.447 68.371 68.868 -0.084 0.000 0.862 316 T HN 0.347 nan 8.240 nan 0.000 0.441 317 N N 0.656 119.351 118.700 -0.009 0.000 2.188 317 N HA -0.025 4.716 4.740 0.001 0.000 0.184 317 N C 2.022 177.616 175.510 0.140 0.000 1.018 317 N CA 0.593 53.657 53.050 0.023 0.000 0.858 317 N CB -0.752 37.782 38.487 0.078 0.000 0.989 317 N HN 0.201 nan 8.380 nan 0.000 0.426 318 V N 1.891 121.881 119.914 0.127 0.000 2.282 318 V HA -0.225 3.895 4.120 0.001 0.000 0.249 318 V C 2.381 178.535 176.094 0.099 0.000 1.057 318 V CA 1.426 63.797 62.300 0.118 0.000 1.032 318 V CB -0.557 31.280 31.823 0.023 0.000 0.645 318 V HN 0.240 nan 8.190 nan 0.000 0.447 319 L N -0.921 120.335 121.223 0.055 0.000 2.093 319 L HA -0.136 4.205 4.340 0.001 0.000 0.208 319 L C 2.751 179.686 176.870 0.110 0.000 1.085 319 L CA 1.489 56.376 54.840 0.078 0.000 0.755 319 L CB -0.518 41.566 42.059 0.042 0.000 0.904 319 L HN 0.228 nan 8.230 nan 0.000 0.435 320 R N -1.083 119.451 120.500 0.057 0.000 2.092 320 R HA -0.167 4.174 4.340 0.001 0.000 0.231 320 R C 2.136 178.473 176.300 0.062 0.000 1.119 320 R CA 1.734 57.858 56.100 0.040 0.000 0.970 320 R CB -0.371 29.880 30.300 -0.083 0.000 0.864 320 R HN 0.367 nan 8.270 nan 0.000 0.440 321 W N 0.656 122.015 121.300 0.098 0.000 2.358 321 W HA -0.125 4.536 4.660 0.001 0.000 0.303 321 W C 2.573 179.160 176.519 0.113 0.000 1.208 321 W CA 0.912 58.317 57.345 0.100 0.000 1.274 321 W CB -0.220 29.251 29.460 0.018 0.000 1.138 321 W HN 0.172 nan 8.180 nan 0.000 0.515 322 A N 0.365 123.343 122.820 0.263 0.000 1.877 322 A HA -0.187 4.134 4.320 0.001 0.000 0.216 322 A C 1.811 179.572 177.584 0.294 0.000 1.186 322 A CA 1.703 53.855 52.037 0.192 0.000 0.620 322 A CB -1.025 17.956 19.000 -0.032 0.000 0.822 322 A HN 0.273 nan 8.150 nan 0.000 0.443 323 I N -0.779 119.933 120.570 0.236 0.000 2.151 323 I HA -0.275 3.896 4.170 0.001 0.000 0.243 323 I C 2.437 178.551 176.117 -0.006 0.000 1.080 323 I CA 1.333 62.693 61.300 0.101 0.000 1.339 323 I CB -0.325 37.652 38.000 -0.039 0.000 1.039 323 I HN 0.384 nan 8.210 nan 0.000 0.409 324 L N 0.474 121.693 121.223 -0.006 0.000 1.989 324 L HA -0.233 4.108 4.340 0.001 0.000 0.211 324 L C 2.227 179.049 176.870 -0.080 0.000 1.071 324 L CA 2.062 56.779 54.840 -0.205 0.000 0.749 324 L CB -0.820 41.054 42.059 -0.310 0.000 0.890 324 L HN 0.085 nan 8.230 nan 0.000 0.431 325 F N -1.816 118.078 119.950 -0.094 0.000 2.293 325 F HA -0.206 4.322 4.527 0.001 0.000 0.300 325 F C 2.242 178.010 175.800 -0.053 0.000 1.086 325 F CA 0.604 58.514 58.000 -0.151 0.000 1.375 325 F CB -0.220 38.624 39.000 -0.260 0.000 1.045 325 F HN 0.111 nan 8.300 nan 0.000 0.516 326 M N -0.379 119.327 119.600 0.177 0.000 2.200 326 M HA -0.046 4.435 4.480 0.001 0.000 0.265 326 M C 2.502 178.762 176.300 -0.067 0.000 1.066 326 M CA 1.294 56.679 55.300 0.141 0.000 1.127 326 M CB -1.639 31.061 32.600 0.166 0.000 1.379 326 M HN 0.138 nan 8.290 nan 0.000 0.420 327 A N -0.220 122.425 122.820 -0.292 0.000 1.969 327 A HA -0.099 4.222 4.320 0.001 0.000 0.218 327 A C 2.201 179.515 177.584 -0.449 0.000 1.169 327 A CA 1.090 52.753 52.037 -0.622 0.000 0.635 327 A CB -0.739 17.438 19.000 -1.372 0.000 0.810 327 A HN 0.408 nan 8.150 nan 0.000 0.445 328 L N -1.862 119.194 121.223 -0.279 0.000 2.109 328 L HA 0.053 4.394 4.340 0.001 0.000 0.207 328 L C 0.252 176.880 176.870 -0.402 0.000 1.086 328 L CA 1.388 56.062 54.840 -0.277 0.000 0.760 328 L CB -0.253 41.384 42.059 -0.703 0.000 0.910 328 L HN 0.441 nan 8.230 nan 0.000 0.437 329 Y N 0.077 120.407 120.300 0.051 0.000 2.747 329 Y HA 0.339 4.890 4.550 0.002 0.000 0.362 329 Y C -1.540 174.435 175.900 0.125 0.000 1.026 329 Y CA -2.057 56.108 58.100 0.109 0.000 1.135 329 Y CB 0.245 38.811 38.460 0.177 0.000 1.175 329 Y HN 0.091 nan 8.280 nan 0.000 0.643 330 P HA -0.173 nan 4.420 nan 0.000 0.219 330 P C 0.692 178.106 177.300 0.189 0.000 1.146 330 P CA 1.372 64.576 63.100 0.173 0.000 0.808 330 P CB 0.522 32.316 31.700 0.155 0.000 0.779 331 N N -0.115 118.704 118.700 0.197 0.000 2.244 331 N HA -0.062 4.679 4.740 0.001 0.000 0.183 331 N C 1.906 177.532 175.510 0.194 0.000 1.016 331 N CA 0.871 54.018 53.050 0.161 0.000 0.866 331 N CB -0.619 37.948 38.487 0.134 0.000 0.980 331 N HN 0.285 nan 8.380 nan 0.000 0.430 332 I N 0.728 121.470 120.570 0.287 0.000 2.277 332 I HA -0.206 3.965 4.170 0.001 0.000 0.243 332 I C 2.541 178.883 176.117 0.375 0.000 1.094 332 I CA 0.656 62.192 61.300 0.393 0.000 1.393 332 I CB -0.283 38.013 38.000 0.494 0.000 1.078 332 I HN 0.145 nan 8.210 nan 0.000 0.417 333 Q N 1.296 121.274 119.800 0.297 0.000 2.077 333 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 333 Q C 2.187 178.292 176.000 0.175 0.000 0.989 333 Q CA 2.342 58.274 55.803 0.214 0.000 0.853 333 Q CB -0.369 28.450 28.738 0.135 0.000 0.907 333 Q HN 0.553 nan 8.270 nan 0.000 0.418 334 G N -0.110 108.787 108.800 0.162 0.000 2.422 334 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 334 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 334 G C 1.295 176.251 174.900 0.093 0.000 1.140 334 G CA 0.841 46.013 45.100 0.119 0.000 0.775 334 G HN 0.358 nan 8.290 nan 0.000 0.545 335 Q N 0.157 120.015 119.800 0.097 0.000 2.119 335 Q HA 0.006 4.347 4.340 0.001 0.000 0.201 335 Q C 2.593 178.660 176.000 0.113 0.000 0.972 335 Q CA 1.100 56.900 55.803 -0.005 0.000 0.847 335 Q CB -0.301 28.302 28.738 -0.224 0.000 0.903 335 Q HN 0.276 nan 8.270 nan 0.000 0.433 336 V N 0.481 120.568 119.914 0.289 0.000 2.261 336 V HA -0.307 3.814 4.120 0.001 0.000 0.246 336 V C 2.220 178.393 176.094 0.133 0.000 1.047 336 V CA 2.224 64.701 62.300 0.295 0.000 1.015 336 V CB -0.653 31.325 31.823 0.259 0.000 0.642 336 V HN 0.439 nan 8.190 nan 0.000 0.446 337 Q N -0.196 119.655 119.800 0.085 0.000 2.152 337 Q HA -0.299 4.042 4.340 0.001 0.000 0.206 337 Q C 2.318 178.356 176.000 0.064 0.000 0.985 337 Q CA 2.162 58.000 55.803 0.058 0.000 0.863 337 Q CB -0.311 28.466 28.738 0.064 0.000 0.904 337 Q HN 0.613 nan 8.270 nan 0.000 0.422 338 K N 0.979 121.414 120.400 0.058 0.000 2.063 338 K HA -0.256 4.065 4.320 0.001 0.000 0.208 338 K C 1.881 178.504 176.600 0.038 0.000 1.048 338 K CA 1.686 57.996 56.287 0.037 0.000 0.928 338 K CB -0.009 32.496 32.500 0.009 0.000 0.713 338 K HN 0.173 nan 8.250 nan 0.000 0.442 339 E N 0.305 120.539 120.200 0.058 0.000 2.106 339 E HA -0.147 4.204 4.350 0.001 0.000 0.192 339 E C 2.007 178.646 176.600 0.065 0.000 0.984 339 E CA 1.092 57.534 56.400 0.070 0.000 0.806 339 E CB -0.018 29.757 29.700 0.124 0.000 0.750 339 E HN 0.354 nan 8.360 nan 0.000 0.458 340 I N 1.489 122.094 120.570 0.059 0.000 2.099 340 I HA -0.312 3.859 4.170 0.001 0.000 0.239 340 I C 1.929 178.067 176.117 0.035 0.000 1.066 340 I CA 1.397 62.720 61.300 0.040 0.000 1.324 340 I CB -0.323 37.689 38.000 0.019 0.000 1.037 340 I HN 0.100 nan 8.210 nan 0.000 0.401 341 D N 0.686 121.108 120.400 0.037 0.000 2.123 341 D HA -0.197 4.444 4.640 0.001 0.000 0.196 341 D C 1.995 178.298 176.300 0.006 0.000 0.992 341 D CA 1.161 55.171 54.000 0.016 0.000 0.833 341 D CB -0.400 40.418 40.800 0.029 0.000 0.954 341 D HN 0.182 nan 8.370 nan 0.000 0.455 342 L N 0.176 121.409 121.223 0.017 0.000 2.017 342 L HA -0.131 4.210 4.340 0.001 0.000 0.208 342 L C 1.972 178.853 176.870 0.019 0.000 1.073 342 L CA 1.398 56.246 54.840 0.014 0.000 0.745 342 L CB -0.073 41.996 42.059 0.016 0.000 0.894 342 L HN -0.000 nan 8.230 nan 0.000 0.432 343 I N -1.495 119.095 120.570 0.033 0.000 2.731 343 I HA -0.063 4.108 4.170 0.001 0.000 0.260 343 I C 2.149 178.290 176.117 0.041 0.000 1.138 343 I CA 1.100 62.426 61.300 0.043 0.000 1.461 343 I CB -0.529 37.511 38.000 0.067 0.000 1.128 343 I HN 0.319 nan 8.210 nan 0.000 0.438 344 M N -0.135 119.487 119.600 0.037 0.000 2.465 344 M HA 0.250 4.731 4.480 0.001 0.000 0.249 344 M C 0.870 177.172 176.300 0.002 0.000 1.130 344 M CA 0.203 55.521 55.300 0.030 0.000 1.067 344 M CB 0.417 33.038 32.600 0.035 0.000 1.394 344 M HN 0.274 nan 8.290 nan 0.000 0.483 345 G N 1.519 110.311 108.800 -0.013 0.000 2.856 345 G HA2 -0.176 3.785 3.960 0.001 0.000 0.674 345 G HA3 -0.176 3.785 3.960 0.001 0.000 0.674 345 G C -2.566 172.282 174.900 -0.087 0.000 1.519 345 G CA -1.029 44.041 45.100 -0.051 0.000 0.940 345 G HN 0.157 nan 8.290 nan 0.000 0.564 346 P HA 0.068 nan 4.420 nan 0.000 0.242 346 P C 0.948 178.094 177.300 -0.256 0.000 1.197 346 P CA 1.488 64.339 63.100 -0.415 0.000 0.765 346 P CB -0.021 31.051 31.700 -1.046 0.000 0.936 347 N N -2.748 115.871 118.700 -0.135 0.000 2.272 347 N HA 0.107 4.848 4.740 0.001 0.000 0.228 347 N C 1.019 176.508 175.510 -0.035 0.000 1.206 347 N CA -0.002 53.004 53.050 -0.074 0.000 0.855 347 N CB -0.744 37.691 38.487 -0.086 0.000 1.248 347 N HN -0.112 nan 8.380 nan 0.000 0.476 348 G N 0.230 109.013 108.800 -0.029 0.000 2.527 348 G HA2 0.416 4.377 3.960 0.001 0.000 0.248 348 G HA3 0.416 4.377 3.960 0.001 0.000 0.248 348 G C -0.057 174.847 174.900 0.007 0.000 1.231 348 G CA -0.076 45.019 45.100 -0.007 0.000 0.838 348 G HN 0.529 nan 8.290 nan 0.000 0.570 349 K N 2.760 123.167 120.400 0.013 0.000 2.383 349 K HA 0.447 4.767 4.320 0.001 0.000 0.286 349 K C -2.022 174.607 176.600 0.047 0.000 1.051 349 K CA -1.212 55.087 56.287 0.021 0.000 0.974 349 K CB -0.366 32.144 32.500 0.016 0.000 0.968 349 K HN 0.538 nan 8.250 nan 0.000 0.475 350 P HA 0.108 nan 4.420 nan 0.000 0.265 350 P C -0.390 177.006 177.300 0.159 0.000 1.187 350 P CA -0.027 63.133 63.100 0.100 0.000 0.766 350 P CB 0.934 32.672 31.700 0.064 0.000 0.820 351 S N 1.864 117.712 115.700 0.246 0.000 2.547 351 S HA 0.210 4.681 4.470 0.001 0.000 0.281 351 S C 0.466 175.297 174.600 0.384 0.000 1.118 351 S CA -0.833 57.526 58.200 0.265 0.000 0.947 351 S CB 0.425 63.726 63.200 0.168 0.000 1.053 351 S HN 0.683 nan 8.310 nan 0.000 0.482 352 W N 3.723 125.099 121.300 0.127 0.000 2.331 352 W HA -0.184 4.477 4.660 0.001 0.000 0.291 352 W C 0.209 176.658 176.519 -0.117 0.000 1.214 352 W CA 1.990 59.309 57.345 -0.045 0.000 1.228 352 W CB -0.088 29.358 29.460 -0.023 0.000 1.135 352 W HN 0.811 nan 8.180 nan 0.000 0.537 353 D N 0.364 120.753 120.400 -0.019 0.000 2.310 353 D HA -0.149 4.492 4.640 0.001 0.000 0.212 353 D C 1.381 177.603 176.300 -0.130 0.000 0.965 353 D CA 1.248 55.173 54.000 -0.124 0.000 0.879 353 D CB -0.515 40.293 40.800 0.013 0.000 0.921 353 D HN 0.094 nan 8.370 nan 0.000 0.510 354 D N 0.175 120.554 120.400 -0.035 0.000 2.348 354 D HA -0.104 4.537 4.640 0.001 0.000 0.216 354 D C 1.803 178.084 176.300 -0.032 0.000 0.970 354 D CA 0.334 54.359 54.000 0.042 0.000 0.889 354 D CB -0.047 40.878 40.800 0.209 0.000 0.912 354 D HN 0.281 nan 8.370 nan 0.000 0.524 355 K N 1.083 121.238 120.400 -0.408 0.000 2.074 355 K HA -0.201 4.120 4.320 0.001 0.000 0.209 355 K C 1.962 178.396 176.600 -0.276 0.000 1.048 355 K CA 1.835 57.730 56.287 -0.653 0.000 0.926 355 K CB -0.159 31.518 32.500 -1.372 0.000 0.713 355 K HN 0.341 nan 8.250 nan 0.000 0.444 356 C N -0.249 118.908 119.300 -0.240 0.000 2.539 356 C HA 0.247 4.708 4.460 0.001 0.000 0.268 356 C C 1.679 176.702 174.990 0.054 0.000 1.395 356 C CA -0.300 58.671 59.018 -0.078 0.000 1.757 356 C CB -0.651 27.034 27.740 -0.091 0.000 1.851 356 C HN 0.272 nan 8.230 nan 0.000 0.545 357 K N 0.541 120.965 120.400 0.040 0.000 2.458 357 K HA 0.296 4.617 4.320 0.001 0.000 0.194 357 K C 0.565 177.215 176.600 0.085 0.000 1.024 357 K CA 0.494 56.829 56.287 0.079 0.000 1.108 357 K CB 0.010 32.548 32.500 0.064 0.000 0.846 357 K HN 0.574 nan 8.250 nan 0.000 0.518 358 M N 0.880 120.542 119.600 0.104 0.000 3.287 358 M HA 0.147 4.628 4.480 0.001 0.000 0.336 358 M C -2.136 174.257 176.300 0.156 0.000 1.573 358 M CA -1.209 54.183 55.300 0.153 0.000 0.609 358 M CB 1.350 34.101 32.600 0.251 0.000 1.421 358 M HN -0.164 nan 8.290 nan 0.000 0.476 359 P HA -0.176 nan 4.420 nan 0.000 0.221 359 P C 1.124 178.546 177.300 0.204 0.000 1.150 359 P CA 1.340 64.540 63.100 0.166 0.000 0.800 359 P CB 0.099 31.877 31.700 0.130 0.000 0.787 360 Y N 1.326 121.684 120.300 0.097 0.000 2.263 360 Y HA -0.105 4.446 4.550 0.001 0.000 0.292 360 Y C 2.332 178.325 175.900 0.155 0.000 1.130 360 Y CA 1.818 59.986 58.100 0.113 0.000 1.179 360 Y CB -0.964 37.545 38.460 0.081 0.000 0.998 360 Y HN -0.111 nan 8.280 nan 0.000 0.532 361 T N -0.082 114.582 114.554 0.183 0.000 2.708 361 T HA -0.201 4.150 4.350 0.001 0.000 0.266 361 T C 1.739 176.510 174.700 0.119 0.000 1.037 361 T CA 1.686 63.906 62.100 0.199 0.000 1.146 361 T CB -0.252 68.781 68.868 0.276 0.000 0.865 361 T HN 0.407 nan 8.240 nan 0.000 0.435 362 E N 0.486 120.734 120.200 0.080 0.000 2.153 362 E HA -0.118 4.233 4.350 0.001 0.000 0.194 362 E C 2.376 178.897 176.600 -0.132 0.000 0.988 362 E CA 0.874 57.216 56.400 -0.097 0.000 0.811 362 E CB -0.127 29.320 29.700 -0.423 0.000 0.746 362 E HN 0.474 nan 8.360 nan 0.000 0.466 363 A N 0.312 123.111 122.820 -0.034 0.000 1.873 363 A HA -0.136 4.185 4.320 0.001 0.000 0.215 363 A C 2.385 179.877 177.584 -0.153 0.000 1.186 363 A CA 1.221 53.273 52.037 0.025 0.000 0.616 363 A CB -0.603 18.419 19.000 0.036 0.000 0.823 363 A HN 0.176 nan 8.150 nan 0.000 0.442 364 V N 0.161 119.922 119.914 -0.254 0.000 2.287 364 V HA -0.269 3.852 4.120 0.001 0.000 0.248 364 V C 2.576 178.583 176.094 -0.145 0.000 1.053 364 V CA 2.021 64.212 62.300 -0.182 0.000 1.027 364 V CB -0.772 31.025 31.823 -0.044 0.000 0.646 364 V HN 0.559 nan 8.190 nan 0.000 0.447 365 L N -1.017 120.091 121.223 -0.192 0.000 2.056 365 L HA -0.174 4.167 4.340 0.001 0.000 0.207 365 L C 2.557 179.257 176.870 -0.283 0.000 1.078 365 L CA 1.653 56.327 54.840 -0.277 0.000 0.749 365 L CB -0.713 41.191 42.059 -0.259 0.000 0.901 365 L HN 0.388 nan 8.230 nan 0.000 0.433 366 H N -1.076 117.776 119.070 -0.364 0.000 2.421 366 H HA -0.184 4.373 4.556 0.002 0.000 0.298 366 H C 2.116 177.188 175.328 -0.427 0.000 1.087 366 H CA 1.360 57.112 56.048 -0.493 0.000 1.330 366 H CB 0.125 29.360 29.762 -0.879 0.000 1.388 366 H HN 0.225 nan 8.280 nan 0.000 0.526 367 E N 0.255 120.341 120.200 -0.191 0.000 2.158 367 E HA -0.070 4.281 4.350 0.001 0.000 0.191 367 E C 2.054 178.664 176.600 0.018 0.000 0.982 367 E CA 0.488 56.873 56.400 -0.026 0.000 0.823 367 E CB -0.160 29.394 29.700 -0.242 0.000 0.766 367 E HN 0.210 nan 8.360 nan 0.000 0.468 368 V N 0.743 120.670 119.914 0.022 0.000 2.343 368 V HA -0.255 3.866 4.120 0.001 0.000 0.247 368 V C 2.387 178.410 176.094 -0.119 0.000 1.051 368 V CA 1.659 63.948 62.300 -0.019 0.000 1.036 368 V CB -0.462 31.310 31.823 -0.086 0.000 0.654 368 V HN 0.319 nan 8.190 nan 0.000 0.451 369 L N -0.604 120.515 121.223 -0.172 0.000 2.017 369 L HA -0.179 4.162 4.340 0.001 0.000 0.208 369 L C 2.768 179.461 176.870 -0.294 0.000 1.073 369 L CA 1.871 56.569 54.840 -0.236 0.000 0.745 369 L CB -0.606 41.285 42.059 -0.281 0.000 0.894 369 L HN 0.226 nan 8.230 nan 0.000 0.432 370 R N -0.618 119.695 120.500 -0.313 0.000 2.081 370 R HA -0.210 4.131 4.340 0.001 0.000 0.235 370 R C 2.353 178.561 176.300 -0.153 0.000 1.131 370 R CA 1.799 57.613 56.100 -0.476 0.000 0.960 370 R CB -0.225 29.839 30.300 -0.394 0.000 0.856 370 R HN 0.203 nan 8.270 nan 0.000 0.436 371 F N -0.049 119.797 119.950 -0.174 0.000 2.179 371 F HA -0.070 4.458 4.527 0.002 0.000 0.292 371 F C 2.044 177.820 175.800 -0.040 0.000 1.089 371 F CA 1.004 58.993 58.000 -0.019 0.000 1.295 371 F CB -0.184 38.854 39.000 0.064 0.000 1.041 371 F HN 0.034 nan 8.300 nan 0.000 0.487 372 C N 0.272 119.405 119.300 -0.277 0.000 2.533 372 C HA 0.143 4.604 4.460 0.001 0.000 0.272 372 C C 0.184 174.870 174.990 -0.507 0.000 1.371 372 C CA -0.190 58.415 59.018 -0.689 0.000 1.758 372 C CB -1.633 25.454 27.740 -1.089 0.000 1.972 372 C HN 0.510 nan 8.230 nan 0.000 0.522 373 N N 0.924 119.473 118.700 -0.251 0.000 2.586 373 N HA -0.153 4.588 4.740 0.001 0.000 0.282 373 N C 0.209 175.628 175.510 -0.153 0.000 1.171 373 N CA 0.334 53.310 53.050 -0.123 0.000 0.733 373 N CB -0.572 37.880 38.487 -0.058 0.000 0.910 373 N HN 0.382 nan 8.380 nan 0.000 0.548 374 I N 0.378 120.886 120.570 -0.102 0.000 2.252 374 I HA -0.139 4.032 4.170 0.001 0.000 0.245 374 I C 1.309 177.413 176.117 -0.022 0.000 1.102 374 I CA 1.310 62.603 61.300 -0.011 0.000 1.385 374 I CB 0.179 38.196 38.000 0.027 0.000 1.064 374 I HN 0.282 nan 8.210 nan 0.000 0.414 375 V N 3.333 123.219 119.914 -0.047 0.000 2.220 375 V HA 0.205 4.325 4.120 0.001 0.000 0.265 375 V C -1.386 174.690 176.094 -0.029 0.000 1.078 375 V CA -0.983 61.300 62.300 -0.028 0.000 0.872 375 V CB 0.327 32.141 31.823 -0.016 0.000 1.121 375 V HN 0.154 nan 8.190 nan 0.000 0.460 376 P HA -0.073 nan 4.420 nan 0.000 0.217 376 P C 0.937 178.227 177.300 -0.017 0.000 1.150 376 P CA 1.159 64.160 63.100 -0.165 0.000 0.832 376 P CB 0.596 31.967 31.700 -0.549 0.000 0.787 377 L N -1.477 119.786 121.223 0.068 0.000 2.965 377 L HA 0.359 4.699 4.340 0.001 0.000 0.254 377 L C 1.355 178.351 176.870 0.210 0.000 1.220 377 L CA -0.154 54.791 54.840 0.174 0.000 1.023 377 L CB -0.409 41.831 42.059 0.302 0.000 1.355 377 L HN 0.075 nan 8.230 nan 0.000 0.545 378 G N 1.365 110.245 108.800 0.133 0.000 2.581 378 G HA2 -0.307 3.654 3.960 0.001 0.000 0.291 378 G HA3 -0.307 3.654 3.960 0.001 0.000 0.291 378 G C -0.155 174.834 174.900 0.149 0.000 1.277 378 G CA -0.128 45.058 45.100 0.144 0.000 0.959 378 G HN 0.152 nan 8.290 nan 0.000 0.554 379 I N 0.530 121.202 120.570 0.170 0.000 2.441 379 I HA 0.399 4.570 4.170 0.001 0.000 0.295 379 I C 0.524 176.831 176.117 0.315 0.000 0.994 379 I CA -0.666 60.687 61.300 0.088 0.000 1.144 379 I CB 1.448 39.426 38.000 -0.037 0.000 1.314 379 I HN 0.382 nan 8.210 nan 0.000 0.445 380 F N 4.338 124.355 119.950 0.112 0.000 2.563 380 F HA 0.120 4.648 4.527 0.001 0.000 0.363 380 F C 1.132 177.007 175.800 0.125 0.000 1.123 380 F CA -0.125 57.975 58.000 0.165 0.000 1.307 380 F CB 0.372 39.481 39.000 0.183 0.000 1.115 380 F HN 0.480 nan 8.300 nan 0.000 0.592 381 H N 0.927 120.129 119.070 0.219 0.000 2.669 381 H HA 0.793 5.350 4.556 0.001 0.000 0.318 381 H C -0.603 174.783 175.328 0.095 0.000 1.429 381 H CA -0.909 55.209 56.048 0.116 0.000 1.460 381 H CB 1.910 31.731 29.762 0.098 0.000 1.784 381 H HN 0.670 nan 8.280 nan 0.000 0.750 382 A N 0.327 123.242 122.820 0.158 0.000 2.606 382 A HA 0.361 4.682 4.320 0.001 0.000 0.293 382 A C -0.627 176.933 177.584 -0.041 0.000 1.082 382 A CA -0.759 51.315 52.037 0.062 0.000 0.685 382 A CB 0.980 20.003 19.000 0.040 0.000 1.284 382 A HN 0.652 nan 8.150 nan 0.000 0.408 383 T N 0.022 114.496 114.554 -0.134 0.000 2.794 383 T HA 0.415 4.765 4.350 0.001 0.000 0.296 383 T C 1.163 175.753 174.700 -0.182 0.000 0.949 383 T CA 0.212 62.127 62.100 -0.308 0.000 1.101 383 T CB 0.920 69.579 68.868 -0.347 0.000 0.905 383 T HN 1.333 nan 8.240 nan 0.000 0.516 384 S N 1.546 117.136 115.700 -0.182 0.000 2.489 384 S HA 0.040 4.511 4.470 0.001 0.000 0.228 384 S C 0.490 175.052 174.600 -0.063 0.000 0.995 384 S CA -0.055 58.098 58.200 -0.079 0.000 0.934 384 S CB -0.564 62.623 63.200 -0.021 0.000 0.771 384 S HN 0.952 nan 8.310 nan 0.000 0.522 385 E N -0.303 119.831 120.200 -0.109 0.000 2.458 385 E HA 0.416 4.767 4.350 0.001 0.000 0.278 385 E C -2.029 174.514 176.600 -0.095 0.000 1.004 385 E CA -1.262 55.094 56.400 -0.073 0.000 0.823 385 E CB 0.094 29.768 29.700 -0.043 0.000 1.396 385 E HN -0.153 nan 8.360 nan 0.000 0.463 386 D N 0.503 120.872 120.400 -0.051 0.000 2.487 386 D HA 0.322 4.963 4.640 0.001 0.000 0.243 386 D C -0.680 175.592 176.300 -0.047 0.000 1.154 386 D CA 0.644 54.623 54.000 -0.035 0.000 0.876 386 D CB 0.958 41.756 40.800 -0.004 0.000 1.161 386 D HN 0.578 nan 8.370 nan 0.000 0.478 387 A N 2.114 124.904 122.820 -0.050 0.000 2.380 387 A HA 0.690 5.011 4.320 0.001 0.000 0.315 387 A C -0.853 176.763 177.584 0.053 0.000 1.101 387 A CA -0.671 51.346 52.037 -0.035 0.000 0.771 387 A CB 1.604 20.500 19.000 -0.174 0.000 1.287 387 A HN 0.308 nan 8.150 nan 0.000 0.436 388 V N 1.252 121.216 119.914 0.084 0.000 2.483 388 V HA 0.623 4.744 4.120 0.001 0.000 0.297 388 V C -0.834 175.332 176.094 0.119 0.000 1.027 388 V CA -0.542 61.817 62.300 0.099 0.000 0.855 388 V CB 1.349 33.211 31.823 0.066 0.000 0.995 388 V HN 0.905 nan 8.190 nan 0.000 0.424 389 V N 6.486 126.480 119.914 0.134 0.000 2.569 389 V HA 0.608 4.729 4.120 0.001 0.000 0.301 389 V C 0.486 176.624 176.094 0.074 0.000 1.044 389 V CA -0.555 61.810 62.300 0.109 0.000 0.874 389 V CB 1.375 33.275 31.823 0.128 0.000 1.002 389 V HN 0.907 nan 8.190 nan 0.000 0.424 390 R N 4.749 125.255 120.500 0.009 0.000 3.516 390 R HA -0.219 4.121 4.340 0.001 0.000 0.271 390 R C 1.180 177.361 176.300 -0.199 0.000 1.098 390 R CA 0.960 57.026 56.100 -0.057 0.000 0.732 390 R CB -1.758 28.533 30.300 -0.015 0.000 1.152 390 R HN 1.934 nan 8.270 nan 0.000 0.455 391 G N -1.572 107.140 108.800 -0.146 0.000 2.284 391 G HA2 -0.380 3.581 3.960 0.001 0.000 0.247 391 G HA3 -0.380 3.581 3.960 0.001 0.000 0.247 391 G C 0.114 174.900 174.900 -0.191 0.000 1.012 391 G CA 0.461 45.434 45.100 -0.211 0.000 0.618 391 G HN 0.424 nan 8.290 nan 0.000 0.521 392 Y N 1.287 121.593 120.300 0.011 0.000 2.301 392 Y HA 0.599 5.150 4.550 0.002 0.000 0.325 392 Y C 0.987 176.903 175.900 0.027 0.000 1.203 392 Y CA 0.076 58.179 58.100 0.005 0.000 1.255 392 Y CB 1.646 40.075 38.460 -0.050 0.000 1.232 392 Y HN 0.137 nan 8.280 nan 0.000 0.501 393 S N 3.256 119.105 115.700 0.249 0.000 2.508 393 S HA 0.600 5.071 4.470 0.001 0.000 0.284 393 S C -0.838 173.892 174.600 0.218 0.000 1.192 393 S CA -0.558 57.758 58.200 0.192 0.000 1.070 393 S CB 0.040 63.347 63.200 0.179 0.000 1.004 393 S HN 0.526 nan 8.310 nan 0.000 0.493 394 I N 6.096 126.764 120.570 0.163 0.000 2.493 394 I HA 0.327 4.498 4.170 0.001 0.000 0.279 394 I C -2.486 173.695 176.117 0.107 0.000 1.045 394 I CA -2.366 59.038 61.300 0.173 0.000 1.106 394 I CB 2.044 40.099 38.000 0.092 0.000 1.216 394 I HN 0.421 nan 8.210 nan 0.000 0.459 395 P HA 0.018 nan 4.420 nan 0.000 0.271 395 P C -0.389 176.913 177.300 0.003 0.000 1.216 395 P CA -0.448 62.679 63.100 0.045 0.000 0.776 395 P CB 0.555 32.267 31.700 0.020 0.000 0.881 396 K N 2.320 122.704 120.400 -0.026 0.000 2.548 396 K HA -0.014 4.307 4.320 0.001 0.000 0.277 396 K C 1.168 177.750 176.600 -0.031 0.000 1.001 396 K CA 1.393 57.654 56.287 -0.044 0.000 1.102 396 K CB -0.939 31.541 32.500 -0.032 0.000 0.848 396 K HN 0.792 nan 8.250 nan 0.000 0.487 397 G N 2.420 111.198 108.800 -0.037 0.000 2.225 397 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 397 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 397 G C 0.153 175.051 174.900 -0.002 0.000 0.988 397 G CA 0.319 45.409 45.100 -0.017 0.000 0.625 397 G HN 0.745 nan 8.290 nan 0.000 0.527 398 T N 2.696 117.254 114.554 0.008 0.000 2.933 398 T HA 0.391 4.742 4.350 0.001 0.000 0.306 398 T C 0.878 175.599 174.700 0.035 0.000 1.045 398 T CA 1.001 63.127 62.100 0.043 0.000 1.143 398 T CB 0.840 69.780 68.868 0.120 0.000 1.003 398 T HN 0.350 nan 8.240 nan 0.000 0.540 399 T N 3.414 117.984 114.554 0.027 0.000 2.916 399 T HA 0.317 4.668 4.350 0.001 0.000 0.303 399 T C 0.145 174.832 174.700 -0.022 0.000 1.025 399 T CA -0.422 61.685 62.100 0.013 0.000 1.142 399 T CB 0.350 69.194 68.868 -0.040 0.000 0.947 399 T HN 0.376 nan 8.240 nan 0.000 0.544 400 V N 5.310 125.231 119.914 0.013 0.000 2.409 400 V HA 0.378 4.498 4.120 0.001 0.000 0.290 400 V C 0.012 176.072 176.094 -0.057 0.000 1.017 400 V CA -0.764 61.535 62.300 -0.002 0.000 0.841 400 V CB 1.255 33.172 31.823 0.156 0.000 1.003 400 V HN 0.785 nan 8.190 nan 0.000 0.426 401 I N 4.617 125.061 120.570 -0.210 0.000 2.312 401 I HA 0.279 4.450 4.170 0.001 0.000 0.291 401 I C 0.716 176.763 176.117 -0.117 0.000 1.031 401 I CA -0.138 61.036 61.300 -0.211 0.000 1.293 401 I CB 1.693 39.481 38.000 -0.355 0.000 1.403 401 I HN 0.670 nan 8.210 nan 0.000 0.484 402 T N 1.807 116.341 114.554 -0.034 0.000 2.739 402 T HA 0.157 4.508 4.350 0.001 0.000 0.298 402 T C 0.184 174.884 174.700 0.001 0.000 0.929 402 T CA -0.820 61.239 62.100 -0.067 0.000 1.014 402 T CB 0.396 69.202 68.868 -0.103 0.000 0.914 402 T HN 0.415 nan 8.240 nan 0.000 0.509 403 N N 4.152 122.849 118.700 -0.006 0.000 2.739 403 N HA 0.148 4.889 4.740 0.001 0.000 0.266 403 N C 1.032 176.561 175.510 0.032 0.000 1.168 403 N CA -0.629 52.459 53.050 0.064 0.000 1.055 403 N CB -0.354 38.196 38.487 0.104 0.000 1.393 403 N HN 0.700 nan 8.380 nan 0.000 0.514 404 L N 2.032 123.256 121.223 0.002 0.000 2.083 404 L HA -0.192 4.149 4.340 0.001 0.000 0.209 404 L C 1.812 178.558 176.870 -0.207 0.000 1.083 404 L CA 0.974 55.736 54.840 -0.130 0.000 0.752 404 L CB -0.618 41.389 42.059 -0.087 0.000 0.899 404 L HN 0.496 nan 8.230 nan 0.000 0.433 405 Y N 1.644 121.861 120.300 -0.138 0.000 2.069 405 Y HA -0.411 4.140 4.550 0.002 0.000 0.278 405 Y C 2.954 178.863 175.900 0.015 0.000 1.175 405 Y CA 2.036 60.089 58.100 -0.078 0.000 1.134 405 Y CB -0.572 37.814 38.460 -0.125 0.000 0.965 405 Y HN 0.273 nan 8.280 nan 0.000 0.498 406 S N -0.979 114.656 115.700 -0.107 0.000 2.442 406 S HA -0.137 4.333 4.470 0.001 0.000 0.236 406 S C 1.891 176.483 174.600 -0.014 0.000 1.007 406 S CA 1.271 59.392 58.200 -0.132 0.000 0.965 406 S CB -1.064 62.172 63.200 0.059 0.000 0.773 406 S HN 0.281 nan 8.310 nan 0.000 0.504 407 V N 1.846 121.738 119.914 -0.037 0.000 2.379 407 V HA -0.119 4.002 4.120 0.001 0.000 0.245 407 V C 2.325 178.528 176.094 0.182 0.000 1.044 407 V CA 2.039 64.373 62.300 0.057 0.000 1.036 407 V CB -1.049 30.754 31.823 -0.033 0.000 0.664 407 V HN 0.666 nan 8.190 nan 0.000 0.453 408 H N -1.865 117.269 119.070 0.107 0.000 2.524 408 H HA 0.007 4.564 4.556 0.001 0.000 0.282 408 H C 1.189 176.299 175.328 -0.363 0.000 1.016 408 H CA 0.962 56.924 56.048 -0.144 0.000 1.270 408 H CB 0.099 29.819 29.762 -0.070 0.000 1.394 408 H HN 0.396 nan 8.280 nan 0.000 0.568 409 F N 0.365 120.170 119.950 -0.242 0.000 2.668 409 F HA 0.105 4.633 4.527 0.002 0.000 0.301 409 F C 0.486 176.301 175.800 0.024 0.000 1.106 409 F CA -0.689 57.188 58.000 -0.204 0.000 1.289 409 F CB 0.417 39.153 39.000 -0.440 0.000 1.006 409 F HN -0.020 nan 8.300 nan 0.000 0.535 410 D N 1.450 122.060 120.400 0.350 0.000 2.346 410 D HA -0.007 4.634 4.640 0.001 0.000 0.260 410 D C 1.067 177.585 176.300 0.364 0.000 1.252 410 D CA 0.460 54.677 54.000 0.361 0.000 0.895 410 D CB 0.689 41.751 40.800 0.436 0.000 1.097 410 D HN 0.404 nan 8.370 nan 0.000 0.489 411 E N 2.759 123.084 120.200 0.209 0.000 2.418 411 E HA -0.153 4.197 4.350 0.001 0.000 0.197 411 E C 1.498 178.117 176.600 0.031 0.000 1.026 411 E CA 0.301 56.778 56.400 0.128 0.000 0.862 411 E CB 0.329 30.078 29.700 0.083 0.000 0.799 411 E HN 0.455 nan 8.360 nan 0.000 0.518 412 K N 0.184 120.581 120.400 -0.005 0.000 2.148 412 K HA -0.145 4.175 4.320 0.001 0.000 0.204 412 K C 0.862 177.156 176.600 -0.510 0.000 1.050 412 K CA 1.220 57.349 56.287 -0.263 0.000 0.942 412 K CB 0.137 32.433 32.500 -0.340 0.000 0.724 412 K HN 0.152 nan 8.250 nan 0.000 0.446 413 Y N -2.189 118.032 120.300 -0.131 0.000 2.430 413 Y HA 0.221 4.772 4.550 0.001 0.000 0.248 413 Y C -0.437 175.069 175.900 -0.657 0.000 1.108 413 Y CA -0.667 57.182 58.100 -0.419 0.000 1.264 413 Y CB 0.618 38.743 38.460 -0.558 0.000 1.172 413 Y HN -0.016 nan 8.280 nan 0.000 0.520 414 W N -0.390 120.913 121.300 0.004 0.000 2.883 414 W HA 0.552 5.213 4.660 0.002 0.000 0.335 414 W C -0.341 176.124 176.519 -0.090 0.000 1.083 414 W CA -1.192 56.106 57.345 -0.079 0.000 1.233 414 W CB 1.182 30.578 29.460 -0.107 0.000 1.412 414 W HN -0.557 nan 8.180 nan 0.000 0.490 415 R N 2.182 122.752 120.500 0.118 0.000 2.221 415 R HA 0.238 4.579 4.340 0.001 0.000 0.327 415 R C -0.494 175.838 176.300 0.053 0.000 1.033 415 R CA -0.297 55.832 56.100 0.049 0.000 0.887 415 R CB -0.177 30.126 30.300 0.005 0.000 1.057 415 R HN 0.693 nan 8.270 nan 0.000 0.455 416 D N 4.635 125.056 120.400 0.036 0.000 2.737 416 D HA -0.138 4.503 4.640 0.001 0.000 0.238 416 D C -1.556 174.729 176.300 -0.024 0.000 1.157 416 D CA 1.172 55.183 54.000 0.018 0.000 0.694 416 D CB -0.081 40.722 40.800 0.004 0.000 1.021 416 D HN 0.552 nan 8.370 nan 0.000 0.420 417 P HA -0.206 nan 4.420 nan 0.000 0.221 417 P C 1.247 178.276 177.300 -0.452 0.000 1.145 417 P CA 1.159 64.017 63.100 -0.403 0.000 0.795 417 P CB 0.200 31.573 31.700 -0.546 0.000 0.775 418 E N 0.236 120.423 120.200 -0.021 0.000 2.511 418 E HA 0.002 4.353 4.350 0.001 0.000 0.196 418 E C 0.126 176.977 176.600 0.417 0.000 1.066 418 E CA 0.298 56.900 56.400 0.337 0.000 0.871 418 E CB -0.522 29.382 29.700 0.341 0.000 0.863 418 E HN 0.071 nan 8.360 nan 0.000 0.520 419 V N 2.163 122.170 119.914 0.155 0.000 2.435 419 V HA 0.253 4.374 4.120 0.001 0.000 0.290 419 V C -0.312 175.659 176.094 -0.205 0.000 1.030 419 V CA -0.949 61.361 62.300 0.017 0.000 0.881 419 V CB 0.781 32.583 31.823 -0.035 0.000 0.983 419 V HN 0.107 nan 8.190 nan 0.000 0.445 420 F N 5.108 124.679 119.950 -0.632 0.000 2.502 420 F HA 0.469 4.997 4.527 0.002 0.000 0.371 420 F C 0.128 175.810 175.800 -0.196 0.000 1.083 420 F CA 0.392 57.991 58.000 -0.668 0.000 1.174 420 F CB 0.025 38.651 39.000 -0.623 0.000 1.096 420 F HN 0.680 nan 8.300 nan 0.000 0.545 421 H N 7.658 126.311 119.070 -0.695 0.000 2.888 421 H HA 0.289 4.846 4.556 0.001 0.000 0.280 421 H C -2.397 172.703 175.328 -0.380 0.000 1.431 421 H CA -2.116 53.681 56.048 -0.418 0.000 1.573 421 H CB 0.838 30.463 29.762 -0.228 0.000 1.924 421 H HN 0.272 nan 8.280 nan 0.000 0.645 422 P HA -0.215 nan 4.420 nan 0.000 0.217 422 P C 1.468 178.641 177.300 -0.213 0.000 1.151 422 P CA 1.490 64.400 63.100 -0.318 0.000 0.849 422 P CB 0.493 31.971 31.700 -0.370 0.000 0.787 423 E N 0.524 120.473 120.200 -0.419 0.000 2.219 423 E HA -0.247 4.103 4.350 0.001 0.000 0.198 423 E C 1.960 178.346 176.600 -0.357 0.000 0.998 423 E CA 1.322 57.496 56.400 -0.377 0.000 0.818 423 E CB -0.606 28.726 29.700 -0.613 0.000 0.741 423 E HN 0.273 nan 8.360 nan 0.000 0.477 424 R N -0.889 119.332 120.500 -0.465 0.000 2.193 424 R HA -0.122 4.219 4.340 0.001 0.000 0.229 424 R C 1.386 177.452 176.300 -0.389 0.000 1.110 424 R CA 1.541 57.428 56.100 -0.354 0.000 0.988 424 R CB -0.651 29.438 30.300 -0.352 0.000 0.871 424 R HN 0.205 nan 8.270 nan 0.000 0.458 425 F N 1.078 120.939 119.950 -0.149 0.000 2.765 425 F HA 0.310 4.838 4.527 0.001 0.000 0.302 425 F C 0.559 176.219 175.800 -0.234 0.000 1.111 425 F CA -0.310 57.562 58.000 -0.213 0.000 1.359 425 F CB 0.418 39.352 39.000 -0.110 0.000 1.097 425 F HN -0.128 nan 8.300 nan 0.000 0.577 426 L N 0.935 122.162 121.223 0.006 0.000 2.325 426 L HA 0.275 4.616 4.340 0.001 0.000 0.279 426 L C -0.129 176.725 176.870 -0.025 0.000 1.054 426 L CA -1.024 53.830 54.840 0.023 0.000 0.804 426 L CB 0.842 42.942 42.059 0.068 0.000 1.200 426 L HN 0.041 nan 8.230 nan 0.000 0.436 427 D N 0.027 120.429 120.400 0.004 0.000 2.451 427 D HA 0.048 4.689 4.640 0.001 0.000 0.259 427 D C 1.043 177.358 176.300 0.025 0.000 1.201 427 D CA -0.400 53.600 54.000 0.000 0.000 1.028 427 D CB 0.875 41.682 40.800 0.012 0.000 1.095 427 D HN 0.460 nan 8.370 nan 0.000 0.539 428 S N -0.952 114.758 115.700 0.017 0.000 2.500 428 S HA -0.119 4.351 4.470 0.001 0.000 0.239 428 S C 1.166 175.794 174.600 0.048 0.000 0.989 428 S CA 0.769 58.982 58.200 0.021 0.000 0.951 428 S CB -0.615 62.591 63.200 0.009 0.000 0.759 428 S HN 0.370 nan 8.310 nan 0.000 0.523 429 S N 0.147 115.905 115.700 0.097 0.000 2.540 429 S HA 0.512 4.983 4.470 0.001 0.000 0.218 429 S C 1.333 176.007 174.600 0.124 0.000 0.977 429 S CA 0.116 58.410 58.200 0.157 0.000 0.918 429 S CB 0.320 63.674 63.200 0.256 0.000 0.806 429 S HN 1.068 nan 8.310 nan 0.000 0.496 430 G N 0.717 109.548 108.800 0.052 0.000 2.157 430 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 430 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 430 G C -0.196 174.614 174.900 -0.150 0.000 0.979 430 G CA -0.246 44.813 45.100 -0.067 0.000 0.650 430 G HN 0.503 nan 8.290 nan 0.000 0.529 431 Y N -0.664 119.673 120.300 0.061 0.000 2.387 431 Y HA 0.623 5.173 4.550 0.001 0.000 0.330 431 Y C 0.669 176.627 175.900 0.097 0.000 1.133 431 Y CA -1.271 56.881 58.100 0.086 0.000 1.152 431 Y CB 0.841 39.334 38.460 0.055 0.000 1.215 431 Y HN 0.158 nan 8.280 nan 0.000 0.466 432 F N 2.616 122.662 119.950 0.161 0.000 2.578 432 F HA 0.396 4.924 4.527 0.001 0.000 0.376 432 F C -0.056 175.782 175.800 0.063 0.000 1.085 432 F CA -0.532 57.512 58.000 0.073 0.000 1.260 432 F CB 0.158 39.156 39.000 -0.005 0.000 1.095 432 F HN 0.450 nan 8.300 nan 0.000 0.573 433 A N 7.568 129.851 122.820 -0.895 0.000 2.310 433 A HA 0.430 4.751 4.320 0.001 0.000 0.304 433 A C -0.832 176.305 177.584 -0.746 0.000 1.231 433 A CA -1.006 50.701 52.037 -0.551 0.000 0.799 433 A CB 0.421 19.244 19.000 -0.295 0.000 1.162 433 A HN 0.780 nan 8.150 nan 0.000 0.486 434 K N 2.618 122.768 120.400 -0.417 0.000 2.298 434 K HA 0.431 4.752 4.320 0.001 0.000 0.280 434 K C -0.778 175.767 176.600 -0.091 0.000 1.032 434 K CA -0.373 55.811 56.287 -0.171 0.000 0.958 434 K CB 0.905 33.460 32.500 0.092 0.000 0.978 434 K HN 0.302 nan 8.250 nan 0.000 0.472 435 K N 3.301 123.708 120.400 0.013 0.000 2.244 435 K HA 0.118 4.439 4.320 0.001 0.000 0.260 435 K C 0.375 176.954 176.600 -0.036 0.000 0.951 435 K CA -0.689 55.551 56.287 -0.078 0.000 0.826 435 K CB 1.748 34.194 32.500 -0.089 0.000 1.108 435 K HN 0.629 nan 8.250 nan 0.000 0.433 436 E N 1.411 121.510 120.200 -0.168 0.000 2.106 436 E HA -0.117 4.234 4.350 0.001 0.000 0.192 436 E C 1.143 177.519 176.600 -0.374 0.000 0.984 436 E CA 1.015 57.306 56.400 -0.180 0.000 0.806 436 E CB 0.018 29.604 29.700 -0.189 0.000 0.750 436 E HN 0.664 nan 8.360 nan 0.000 0.458 437 A N 0.824 123.253 122.820 -0.652 0.000 2.265 437 A HA 0.055 4.376 4.320 0.001 0.000 0.213 437 A C 0.640 178.402 177.584 0.297 0.000 1.255 437 A CA -0.139 51.501 52.037 -0.662 0.000 0.862 437 A CB -0.364 18.123 19.000 -0.853 0.000 0.852 437 A HN 0.076 nan 8.150 nan 0.000 0.484 438 L N 0.690 122.160 121.223 0.412 0.000 2.280 438 L HA 0.528 4.869 4.340 0.001 0.000 0.287 438 L C -0.065 177.091 176.870 0.478 0.000 1.023 438 L CA -0.277 54.919 54.840 0.593 0.000 0.819 438 L CB 1.679 44.100 42.059 0.602 0.000 1.212 438 L HN 0.244 nan 8.230 nan 0.000 0.420 439 V N 3.904 124.192 119.914 0.624 0.000 2.719 439 V HA 0.431 4.552 4.120 0.001 0.000 0.330 439 V C -2.100 174.214 176.094 0.367 0.000 1.224 439 V CA -0.542 62.008 62.300 0.418 0.000 1.314 439 V CB 0.436 32.435 31.823 0.293 0.000 1.416 439 V HN 0.650 nan 8.190 nan 0.000 0.651 440 P HA 0.064 nan 4.420 nan 0.000 0.233 440 P C 0.687 177.854 177.300 -0.220 0.000 1.167 440 P CA 0.920 64.031 63.100 0.017 0.000 0.770 440 P CB 0.025 31.553 31.700 -0.286 0.000 0.837 441 F N -0.588 119.464 119.950 0.169 0.000 2.647 441 F HA 0.300 4.828 4.527 0.001 0.000 0.300 441 F C 1.344 177.253 175.800 0.182 0.000 1.106 441 F CA -0.143 57.950 58.000 0.155 0.000 1.313 441 F CB -0.228 38.868 39.000 0.159 0.000 1.007 441 F HN -0.130 nan 8.300 nan 0.000 0.536 442 S N 0.245 116.112 115.700 0.279 0.000 3.585 442 S HA -0.175 4.295 4.470 0.001 0.000 0.638 442 S C -0.642 174.104 174.600 0.242 0.000 2.340 442 S CA 0.147 58.481 58.200 0.223 0.000 2.517 442 S CB -0.645 62.688 63.200 0.223 0.000 0.329 442 S HN 0.261 nan 8.310 nan 0.000 1.795 443 L N 0.825 122.154 121.223 0.176 0.000 2.322 443 L HA 0.757 5.098 4.340 0.001 0.000 0.252 443 L C 0.995 177.958 176.870 0.155 0.000 1.055 443 L CA -0.244 54.675 54.840 0.132 0.000 0.849 443 L CB 1.393 43.478 42.059 0.043 0.000 1.446 443 L HN 1.663 nan 8.230 nan 0.000 0.416 444 G N 0.254 109.129 108.800 0.125 0.000 2.632 444 G HA2 -0.202 3.759 3.960 0.001 0.000 0.224 444 G HA3 -0.202 3.759 3.960 0.001 0.000 0.224 444 G C 0.455 175.536 174.900 0.302 0.000 1.341 444 G CA -0.088 45.102 45.100 0.150 0.000 0.880 444 G HN 0.575 nan 8.290 nan 0.000 0.566 445 R N 0.043 120.678 120.500 0.225 0.000 2.127 445 R HA -0.047 4.294 4.340 0.001 0.000 0.238 445 R C 2.263 178.769 176.300 0.344 0.000 1.134 445 R CA 1.567 57.837 56.100 0.283 0.000 0.975 445 R CB -0.279 30.052 30.300 0.051 0.000 0.865 445 R HN 0.449 nan 8.270 nan 0.000 0.447 446 R N 1.329 121.969 120.500 0.235 0.000 2.388 446 R HA 0.037 4.378 4.340 0.001 0.000 0.247 446 R C 0.378 176.799 176.300 0.200 0.000 0.931 446 R CA -0.116 56.105 56.100 0.202 0.000 1.082 446 R CB -0.342 29.989 30.300 0.052 0.000 1.135 446 R HN 0.463 nan 8.270 nan 0.000 0.525 447 H N -0.878 118.323 119.070 0.217 0.000 3.016 447 H HA -0.052 4.505 4.556 0.001 0.000 0.345 447 H C 0.092 175.532 175.328 0.187 0.000 1.066 447 H CA -0.209 55.959 56.048 0.200 0.000 1.390 447 H CB 0.477 30.346 29.762 0.178 0.000 1.344 447 H HN -0.069 nan 8.280 nan 0.000 0.605 448 C N 5.350 124.781 119.300 0.218 0.000 2.334 448 C HA -0.077 4.384 4.460 0.001 0.000 0.395 448 C C 2.226 177.193 174.990 -0.038 0.000 1.507 448 C CA 0.277 59.381 59.018 0.144 0.000 1.494 448 C CB -2.032 25.932 27.740 0.374 0.000 2.509 448 C HN 0.873 nan 8.230 nan 0.000 0.599 449 L N 5.529 126.685 121.223 -0.112 0.000 2.446 449 L HA 0.312 4.653 4.340 0.001 0.000 0.219 449 L C 1.640 178.412 176.870 -0.164 0.000 1.116 449 L CA 1.493 56.223 54.840 -0.184 0.000 0.844 449 L CB -0.350 41.578 42.059 -0.218 0.000 0.970 449 L HN 0.802 nan 8.230 nan 0.000 0.457 450 G N -0.197 108.532 108.800 -0.118 0.000 3.434 450 G HA2 -0.002 3.958 3.960 0.001 0.000 0.258 450 G HA3 -0.002 3.958 3.960 0.001 0.000 0.258 450 G C 0.979 175.850 174.900 -0.048 0.000 1.128 450 G CA 0.113 45.174 45.100 -0.065 0.000 0.792 450 G HN 0.485 nan 8.290 nan 0.000 0.539 451 E N 0.454 120.548 120.200 -0.176 0.000 2.023 451 E HA -0.302 4.049 4.350 0.001 0.000 0.196 451 E C 1.957 178.315 176.600 -0.402 0.000 1.003 451 E CA 1.459 57.499 56.400 -0.600 0.000 0.809 451 E CB -0.171 29.118 29.700 -0.685 0.000 0.755 451 E HN 0.526 nan 8.360 nan 0.000 0.449 452 H N 0.010 118.880 119.070 -0.333 0.000 2.319 452 H HA -0.159 4.398 4.556 0.001 0.000 0.299 452 H C 2.012 177.101 175.328 -0.399 0.000 1.092 452 H CA 1.879 57.693 56.048 -0.390 0.000 1.302 452 H CB -0.377 29.067 29.762 -0.531 0.000 1.373 452 H HN 0.259 nan 8.280 nan 0.000 0.497 453 L N 0.342 121.380 121.223 -0.309 0.000 2.042 453 L HA -0.063 4.278 4.340 0.001 0.000 0.210 453 L C 2.450 179.254 176.870 -0.111 0.000 1.076 453 L CA 2.014 56.769 54.840 -0.142 0.000 0.749 453 L CB -1.250 40.979 42.059 0.283 0.000 0.893 453 L HN 0.402 nan 8.230 nan 0.000 0.432 454 A N -0.519 122.277 122.820 -0.040 0.000 1.933 454 A HA -0.196 4.125 4.320 0.001 0.000 0.218 454 A C 2.389 179.998 177.584 0.040 0.000 1.175 454 A CA 1.688 53.767 52.037 0.069 0.000 0.628 454 A CB -0.489 18.640 19.000 0.216 0.000 0.814 454 A HN 0.522 nan 8.150 nan 0.000 0.444 455 R N -1.027 119.424 120.500 -0.082 0.000 2.090 455 R HA 0.029 4.370 4.340 0.001 0.000 0.228 455 R C 2.238 178.499 176.300 -0.064 0.000 1.110 455 R CA 1.488 57.578 56.100 -0.016 0.000 0.973 455 R CB -0.372 29.924 30.300 -0.006 0.000 0.869 455 R HN 0.523 nan 8.270 nan 0.000 0.440 456 M N 0.465 119.762 119.600 -0.506 0.000 2.086 456 M HA -0.183 4.298 4.480 0.001 0.000 0.261 456 M C 1.953 178.245 176.300 -0.013 0.000 1.067 456 M CA 1.768 56.734 55.300 -0.556 0.000 1.116 456 M CB -0.254 31.851 32.600 -0.825 0.000 1.348 456 M HN 0.164 nan 8.290 nan 0.000 0.407 457 E N 0.173 120.405 120.200 0.054 0.000 2.031 457 E HA -0.196 4.155 4.350 0.001 0.000 0.193 457 E C 2.016 178.858 176.600 0.404 0.000 0.994 457 E CA 1.391 57.956 56.400 0.275 0.000 0.800 457 E CB -0.189 29.698 29.700 0.312 0.000 0.752 457 E HN 0.465 nan 8.360 nan 0.000 0.447 458 M N 0.092 119.860 119.600 0.280 0.000 2.110 458 M HA -0.234 4.247 4.480 0.001 0.000 0.257 458 M C 2.254 178.760 176.300 0.344 0.000 1.071 458 M CA 1.748 57.201 55.300 0.254 0.000 1.096 458 M CB -0.377 32.313 32.600 0.151 0.000 1.300 458 M HN 0.129 nan 8.290 nan 0.000 0.411 459 F N 0.593 120.685 119.950 0.237 0.000 2.102 459 F HA -0.210 4.318 4.527 0.001 0.000 0.298 459 F C 1.840 177.826 175.800 0.310 0.000 1.105 459 F CA 1.654 59.835 58.000 0.302 0.000 1.239 459 F CB -0.145 39.089 39.000 0.391 0.000 0.991 459 F HN -0.003 nan 8.300 nan 0.000 0.474 460 L N -1.401 120.034 121.223 0.353 0.000 2.131 460 L HA -0.147 4.194 4.340 0.001 0.000 0.206 460 L C 2.361 179.251 176.870 0.033 0.000 1.087 460 L CA 0.999 55.923 54.840 0.139 0.000 0.767 460 L CB -0.726 41.386 42.059 0.090 0.000 0.917 460 L HN 0.104 nan 8.230 nan 0.000 0.441 461 F N -1.068 118.978 119.950 0.159 0.000 2.146 461 F HA -0.246 4.282 4.527 0.002 0.000 0.298 461 F C 2.359 178.313 175.800 0.257 0.000 1.096 461 F CA 1.352 59.458 58.000 0.177 0.000 1.275 461 F CB -0.348 38.703 39.000 0.086 0.000 1.008 461 F HN -0.053 nan 8.300 nan 0.000 0.480 462 F N 1.392 121.493 119.950 0.251 0.000 2.069 462 F HA -0.259 4.269 4.527 0.001 0.000 0.298 462 F C 2.826 178.669 175.800 0.072 0.000 1.113 462 F CA 2.104 60.195 58.000 0.151 0.000 1.214 462 F CB -1.074 37.972 39.000 0.078 0.000 0.978 462 F HN 0.028 nan 8.300 nan 0.000 0.474 463 T N -1.411 113.108 114.554 -0.058 0.000 2.737 463 T HA -0.063 4.287 4.350 0.001 0.000 0.265 463 T C 2.207 176.868 174.700 -0.065 0.000 1.038 463 T CA 1.100 63.079 62.100 -0.202 0.000 1.144 463 T CB -1.250 67.400 68.868 -0.363 0.000 0.866 463 T HN 0.246 nan 8.240 nan 0.000 0.434 464 A N 1.643 124.478 122.820 0.024 0.000 1.908 464 A HA 0.055 4.376 4.320 0.001 0.000 0.218 464 A C 2.352 180.035 177.584 0.165 0.000 1.181 464 A CA 1.793 53.884 52.037 0.090 0.000 0.627 464 A CB -0.992 18.078 19.000 0.118 0.000 0.818 464 A HN 0.485 nan 8.150 nan 0.000 0.445 465 L N -0.352 121.026 121.223 0.259 0.000 2.005 465 L HA -0.035 4.305 4.340 0.001 0.000 0.207 465 L C 2.247 179.252 176.870 0.224 0.000 1.072 465 L CA 1.677 56.734 54.840 0.363 0.000 0.744 465 L CB -0.464 41.866 42.059 0.453 0.000 0.895 465 L HN 0.380 nan 8.230 nan 0.000 0.433 466 L N -0.545 120.679 121.223 0.001 0.000 2.275 466 L HA -0.192 4.149 4.340 0.001 0.000 0.215 466 L C 2.558 179.414 176.870 -0.023 0.000 1.119 466 L CA 1.368 56.160 54.840 -0.079 0.000 0.790 466 L CB -0.554 41.303 42.059 -0.337 0.000 0.919 466 L HN 0.579 nan 8.230 nan 0.000 0.443 467 Q N 0.468 120.261 119.800 -0.012 0.000 2.119 467 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 467 Q C 2.298 178.291 176.000 -0.012 0.000 0.972 467 Q CA 1.411 57.229 55.803 0.025 0.000 0.847 467 Q CB 0.163 28.920 28.738 0.031 0.000 0.903 467 Q HN 0.349 nan 8.270 nan 0.000 0.433 468 R N -1.495 118.946 120.500 -0.099 0.000 2.189 468 R HA 0.147 4.488 4.340 0.001 0.000 0.203 468 R C -0.430 175.482 176.300 -0.646 0.000 1.012 468 R CA 0.158 56.022 56.100 -0.394 0.000 1.015 468 R CB 0.474 30.466 30.300 -0.513 0.000 0.938 468 R HN 0.049 nan 8.270 nan 0.000 0.472 469 F N -1.245 118.703 119.950 -0.003 0.000 2.577 469 F HA 0.283 4.811 4.527 0.002 0.000 0.318 469 F C -0.281 175.543 175.800 0.040 0.000 1.065 469 F CA -1.276 56.738 58.000 0.023 0.000 0.929 469 F CB 1.431 40.466 39.000 0.059 0.000 1.237 469 F HN -0.050 nan 8.300 nan 0.000 0.468 470 H N 2.073 121.263 119.070 0.200 0.000 2.467 470 H HA 0.715 5.272 4.556 0.001 0.000 0.326 470 H C -1.576 173.837 175.328 0.142 0.000 1.094 470 H CA -0.448 55.674 56.048 0.124 0.000 1.253 470 H CB 0.891 30.702 29.762 0.082 0.000 1.439 470 H HN 0.541 nan 8.280 nan 0.000 0.479 471 L N 6.041 126.927 121.223 -0.562 0.000 2.346 471 L HA 0.473 4.814 4.340 0.001 0.000 0.276 471 L C -0.658 175.844 176.870 -0.614 0.000 1.006 471 L CA -0.833 53.718 54.840 -0.482 0.000 0.817 471 L CB 1.455 43.296 42.059 -0.364 0.000 1.272 471 L HN 0.925 nan 8.230 nan 0.000 0.421 472 H N 0.234 118.970 119.070 -0.557 0.000 3.014 472 H HA 0.576 5.133 4.556 0.002 0.000 0.337 472 H C -1.538 173.527 175.328 -0.439 0.000 1.320 472 H CA -0.957 54.783 56.048 -0.514 0.000 1.128 472 H CB 0.842 30.486 29.762 -0.197 0.000 1.862 472 H HN 0.178 nan 8.280 nan 0.000 0.536 473 F N 0.545 120.445 119.950 -0.083 0.000 2.380 473 F HA 0.422 4.950 4.527 0.002 0.000 0.325 473 F C -2.031 173.712 175.800 -0.096 0.000 1.136 473 F CA -2.580 55.339 58.000 -0.136 0.000 1.171 473 F CB 0.311 39.266 39.000 -0.075 0.000 1.230 473 F HN 0.400 nan 8.300 nan 0.000 0.554 474 P HA 0.083 nan 4.420 nan 0.000 0.271 474 P C -0.514 176.720 177.300 -0.110 0.000 1.216 474 P CA 0.311 63.299 63.100 -0.188 0.000 0.771 474 P CB 0.148 31.676 31.700 -0.287 0.000 0.864 475 H N 1.746 120.910 119.070 0.157 0.000 2.822 475 H HA -0.193 4.364 4.556 0.001 0.000 0.295 475 H C 0.313 175.709 175.328 0.114 0.000 1.151 475 H CA 1.096 57.211 56.048 0.112 0.000 1.151 475 H CB -2.140 27.665 29.762 0.071 0.000 1.343 475 H HN 0.612 nan 8.280 nan 0.000 0.382 476 E N -2.793 117.542 120.200 0.225 0.000 2.604 476 E HA -0.222 4.128 4.350 0.001 0.000 0.255 476 E C 0.442 177.121 176.600 0.132 0.000 1.164 476 E CA 0.862 57.396 56.400 0.224 0.000 0.737 476 E CB -2.241 27.561 29.700 0.170 0.000 1.317 476 E HN 0.335 nan 8.360 nan 0.000 0.417 477 L N 0.198 121.475 121.223 0.090 0.000 2.554 477 L HA -0.059 4.282 4.340 0.001 0.000 0.293 477 L C 1.462 178.213 176.870 -0.199 0.000 1.252 477 L CA 0.485 55.312 54.840 -0.022 0.000 0.862 477 L CB 0.295 42.348 42.059 -0.009 0.000 1.113 477 L HN 0.145 nan 8.230 nan 0.000 0.510 478 V N 4.327 124.140 119.914 -0.169 0.000 2.397 478 V HA 0.197 4.318 4.120 0.001 0.000 0.262 478 V C -1.111 174.794 176.094 -0.316 0.000 1.047 478 V CA -1.056 61.109 62.300 -0.225 0.000 1.003 478 V CB 0.054 31.803 31.823 -0.124 0.000 1.037 478 V HN 0.858 nan 8.190 nan 0.000 0.480 479 P HA 0.393 nan 4.420 nan 0.000 0.282 479 P C -1.042 176.070 177.300 -0.314 0.000 1.259 479 P CA -0.540 62.249 63.100 -0.518 0.000 0.826 479 P CB 1.307 32.430 31.700 -0.962 0.000 1.064 480 D N 0.995 121.266 120.400 -0.215 0.000 2.249 480 D HA 0.168 4.809 4.640 0.001 0.000 0.246 480 D C 0.571 176.829 176.300 -0.071 0.000 1.114 480 D CA -0.346 53.586 54.000 -0.114 0.000 0.854 480 D CB 0.597 41.358 40.800 -0.065 0.000 1.132 480 D HN 0.210 nan 8.370 nan 0.000 0.461 481 L N 2.486 123.708 121.223 -0.001 0.000 2.693 481 L HA 0.211 4.552 4.340 0.001 0.000 0.235 481 L C 0.526 177.546 176.870 0.250 0.000 1.127 481 L CA -0.123 54.807 54.840 0.150 0.000 0.914 481 L CB -0.086 42.027 42.059 0.091 0.000 1.193 481 L HN 0.128 nan 8.230 nan 0.000 0.502 482 K N 3.017 123.505 120.400 0.147 0.000 2.383 482 K HA 0.183 4.504 4.320 0.001 0.000 0.286 482 K C -2.149 174.577 176.600 0.210 0.000 1.051 482 K CA -1.493 54.875 56.287 0.135 0.000 0.974 482 K CB 0.363 32.900 32.500 0.062 0.000 0.968 482 K HN -0.087 nan 8.250 nan 0.000 0.475 483 P HA 0.063 nan 4.420 nan 0.000 0.272 483 P C -0.672 176.731 177.300 0.171 0.000 1.223 483 P CA -0.276 63.028 63.100 0.341 0.000 0.784 483 P CB 0.707 32.629 31.700 0.369 0.000 0.923 484 R N 0.845 121.428 120.500 0.139 0.000 2.543 484 R HA 0.198 4.538 4.340 0.001 0.000 0.277 484 R C 0.284 176.635 176.300 0.084 0.000 1.074 484 R CA -0.809 55.339 56.100 0.079 0.000 1.076 484 R CB -0.080 30.250 30.300 0.049 0.000 0.993 484 R HN 0.404 nan 8.270 nan 0.000 0.459 485 L N 1.940 123.198 121.223 0.057 0.000 2.499 485 L HA 0.262 4.603 4.340 0.001 0.000 0.273 485 L C 0.340 177.248 176.870 0.063 0.000 1.195 485 L CA 1.373 56.249 54.840 0.060 0.000 0.882 485 L CB 0.513 42.593 42.059 0.035 0.000 1.133 485 L HN 0.801 nan 8.230 nan 0.000 0.483 486 G N 4.214 113.060 108.800 0.077 0.000 2.356 486 G HA2 0.211 4.172 3.960 0.001 0.000 0.294 486 G HA3 0.211 4.172 3.960 0.001 0.000 0.294 486 G C -0.019 174.921 174.900 0.065 0.000 1.423 486 G CA -0.477 44.660 45.100 0.062 0.000 0.806 486 G HN 0.385 nan 8.290 nan 0.000 0.527 487 M N 0.529 120.150 119.600 0.036 0.000 2.394 487 M HA 0.088 4.569 4.480 0.001 0.000 0.264 487 M C 1.414 177.721 176.300 0.010 0.000 1.073 487 M CA 1.397 56.705 55.300 0.014 0.000 1.111 487 M CB -1.025 31.552 32.600 -0.038 0.000 1.401 487 M HN 0.769 nan 8.290 nan 0.000 0.448 488 T N -1.354 113.210 114.554 0.016 0.000 2.912 488 T HA 0.671 5.022 4.350 0.001 0.000 0.288 488 T C -0.262 174.480 174.700 0.070 0.000 1.030 488 T CA -0.891 61.226 62.100 0.028 0.000 1.020 488 T CB 2.147 71.026 68.868 0.019 0.000 1.056 488 T HN 0.090 nan 8.240 nan 0.000 0.480 489 L N 2.663 123.952 121.223 0.109 0.000 2.275 489 L HA 0.514 4.855 4.340 0.001 0.000 0.288 489 L C 0.306 177.425 176.870 0.416 0.000 1.046 489 L CA -0.692 54.281 54.840 0.221 0.000 0.805 489 L CB 1.176 43.326 42.059 0.152 0.000 1.193 489 L HN 0.828 nan 8.230 nan 0.000 0.426 490 Q N 4.884 124.862 119.800 0.298 0.000 2.423 490 Q HA 0.643 4.984 4.340 0.001 0.000 0.278 490 Q C -2.870 173.035 176.000 -0.158 0.000 1.097 490 Q CA -2.128 53.705 55.803 0.049 0.000 0.809 490 Q CB 2.882 31.593 28.738 -0.046 0.000 1.391 490 Q HN 0.212 nan 8.270 nan 0.000 0.428 491 P HA 0.027 nan 4.420 nan 0.000 0.274 491 P C -0.651 176.520 177.300 -0.215 0.000 1.246 491 P CA -0.197 62.495 63.100 -0.680 0.000 0.795 491 P CB 0.619 31.736 31.700 -0.971 0.000 1.006 492 Q N 0.564 120.307 119.800 -0.096 0.000 2.454 492 Q HA 0.199 4.540 4.340 0.001 0.000 0.247 492 Q C -1.936 174.071 176.000 0.011 0.000 1.028 492 Q CA -1.345 54.438 55.803 -0.033 0.000 0.910 492 Q CB -1.111 27.617 28.738 -0.016 0.000 1.276 492 Q HN 0.346 nan 8.270 nan 0.000 0.489 493 P HA -0.053 nan 4.420 nan 0.000 0.264 493 P C -1.222 176.089 177.300 0.019 0.000 1.183 493 P CA 0.687 63.754 63.100 -0.055 0.000 0.763 493 P CB -0.050 31.612 31.700 -0.063 0.000 0.807 494 Y N 0.658 120.880 120.300 -0.131 0.000 2.482 494 Y HA 0.596 5.147 4.550 0.001 0.000 0.334 494 Y C -1.585 174.238 175.900 -0.128 0.000 1.091 494 Y CA -1.530 56.494 58.100 -0.126 0.000 1.027 494 Y CB 0.673 39.055 38.460 -0.130 0.000 1.306 494 Y HN 0.057 nan 8.280 nan 0.000 0.446 495 L N 4.889 126.087 121.223 -0.040 0.000 2.375 495 L HA 0.601 4.942 4.340 0.001 0.000 0.271 495 L C -0.239 176.588 176.870 -0.072 0.000 1.107 495 L CA -0.665 54.095 54.840 -0.134 0.000 0.806 495 L CB 1.249 43.268 42.059 -0.066 0.000 1.146 495 L HN 0.704 nan 8.230 nan 0.000 0.447 496 I N 0.447 120.844 120.570 -0.288 0.000 2.769 496 I HA 0.317 4.488 4.170 0.001 0.000 0.298 496 I C -1.072 174.860 176.117 -0.307 0.000 1.128 496 I CA -0.521 60.571 61.300 -0.348 0.000 1.031 496 I CB 2.725 40.358 38.000 -0.613 0.000 1.235 496 I HN 0.583 nan 8.210 nan 0.000 0.423 497 C N 4.433 123.496 119.300 -0.395 0.000 2.281 497 C HA 0.745 5.206 4.460 0.001 0.000 0.325 497 C C 0.508 175.377 174.990 -0.201 0.000 1.282 497 C CA -0.547 58.299 59.018 -0.288 0.000 1.640 497 C CB 0.393 27.822 27.740 -0.519 0.000 2.288 497 C HN 0.743 nan 8.230 nan 0.000 0.507 498 A N 3.532 126.349 122.820 -0.005 0.000 2.273 498 A HA 0.678 4.999 4.320 0.001 0.000 0.315 498 A C -0.500 177.212 177.584 0.213 0.000 1.256 498 A CA -0.318 51.718 52.037 -0.002 0.000 0.851 498 A CB 0.388 19.188 19.000 -0.333 0.000 1.172 498 A HN 0.884 nan 8.150 nan 0.000 0.508 499 E N 1.266 121.692 120.200 0.377 0.000 2.171 499 E HA 0.557 4.908 4.350 0.001 0.000 0.271 499 E C 0.693 177.520 176.600 0.377 0.000 0.916 499 E CA -0.561 56.064 56.400 0.376 0.000 0.774 499 E CB 1.299 31.188 29.700 0.315 0.000 1.128 499 E HN 0.836 nan 8.360 nan 0.000 0.403 500 R N 1.895 122.544 120.500 0.248 0.000 2.756 500 R HA 0.099 4.440 4.340 0.001 0.000 0.264 500 R C 0.442 176.688 176.300 -0.089 0.000 1.026 500 R CA 0.856 56.932 56.100 -0.040 0.000 1.121 500 R CB -0.151 30.112 30.300 -0.062 0.000 0.999 500 R HN 0.723 nan 8.270 nan 0.000 0.449 501 R N -0.663 119.671 120.500 -0.277 0.000 2.140 501 R HA 0.147 4.488 4.340 0.001 0.000 0.200 501 R C 0.227 176.302 176.300 -0.376 0.000 1.069 501 R CA 0.574 56.449 56.100 -0.375 0.000 1.088 501 R CB 0.384 30.322 30.300 -0.604 0.000 1.012 501 R HN 0.904 nan 8.270 nan 0.000 0.500 502 H N 0.000 119.039 119.070 -0.052 0.000 2.539 502 H HA 0.000 4.557 4.556 0.001 0.000 0.296 502 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 502 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 502 H HN 0.000 nan 8.280 nan 0.000 0.496