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 2dzu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVN GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.741 32.600 0.235 0.000 1.302 2 F N -0.600 119.316 119.950 -0.057 0.000 2.650 2 F HA 0.776 5.302 4.527 -0.001 0.000 0.320 2 F C -0.453 175.315 175.800 -0.053 0.000 1.091 2 F CA -1.469 56.489 58.000 -0.070 0.000 0.962 2 F CB 0.607 39.522 39.000 -0.143 0.000 1.363 2 F HN -0.301 nan 8.300 nan 0.000 0.482 3 K N 0.957 121.485 120.400 0.212 0.000 2.295 3 K HA 0.146 4.466 4.320 -0.001 0.000 0.270 3 K C -0.897 175.825 176.600 0.203 0.000 1.011 3 K CA -0.501 55.863 56.287 0.128 0.000 0.953 3 K CB 0.258 32.816 32.500 0.097 0.000 0.956 3 K HN 0.499 nan 8.250 nan 0.000 0.477 4 D N 0.571 121.037 120.400 0.110 0.000 2.424 4 D HA 0.095 4.735 4.640 -0.001 0.000 0.244 4 D C 1.184 177.546 176.300 0.102 0.000 1.134 4 D CA 1.160 55.231 54.000 0.117 0.000 0.881 4 D CB 0.973 41.809 40.800 0.060 0.000 1.191 4 D HN 0.769 nan 8.370 nan 0.000 0.445 5 G N 1.474 110.331 108.800 0.095 0.000 2.157 5 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 5 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 5 G C 0.443 175.360 174.900 0.027 0.000 0.979 5 G CA 0.206 45.337 45.100 0.052 0.000 0.650 5 G HN 0.498 nan 8.290 nan 0.000 0.529 6 S N -0.199 115.516 115.700 0.025 0.000 2.564 6 S HA 0.531 5.000 4.470 -0.001 0.000 0.278 6 S C 0.345 174.850 174.600 -0.159 0.000 1.333 6 S CA -0.210 57.956 58.200 -0.057 0.000 1.048 6 S CB 1.555 64.704 63.200 -0.084 0.000 0.900 6 S HN 0.689 nan 8.310 nan 0.000 0.505 7 L N 4.644 125.801 121.223 -0.109 0.000 2.289 7 L HA 0.595 4.935 4.340 -0.001 0.000 0.285 7 L C -1.231 175.547 176.870 -0.155 0.000 1.049 7 L CA -0.504 54.270 54.840 -0.111 0.000 0.804 7 L CB 0.509 42.545 42.059 -0.039 0.000 1.195 7 L HN 0.604 nan 8.230 nan 0.000 0.428 8 I N 6.575 127.026 120.570 -0.198 0.000 2.437 8 I HA 0.349 4.519 4.170 -0.001 0.000 0.279 8 I C -2.268 173.796 176.117 -0.087 0.000 1.028 8 I CA -1.994 59.183 61.300 -0.205 0.000 1.142 8 I CB 1.438 39.208 38.000 -0.382 0.000 1.266 8 I HN 0.434 nan 8.210 nan 0.000 0.461 9 P HA 0.015 nan 4.420 nan 0.000 0.271 9 P C -1.364 175.947 177.300 0.018 0.000 1.216 9 P CA 0.148 63.247 63.100 -0.001 0.000 0.776 9 P CB 0.323 32.020 31.700 -0.005 0.000 0.881 10 Y N 4.051 124.333 120.300 -0.029 0.000 2.350 10 Y HA 0.643 5.192 4.550 -0.001 0.000 0.338 10 Y C -1.660 174.241 175.900 0.002 0.000 0.961 10 Y CA -0.714 57.376 58.100 -0.016 0.000 1.100 10 Y CB 0.988 39.454 38.460 0.009 0.000 1.179 10 Y HN 0.190 nan 8.280 nan 0.000 0.454 11 L N 5.047 125.649 121.223 -1.034 0.000 2.409 11 L HA 0.509 4.848 4.340 -0.001 0.000 0.262 11 L C -0.562 175.793 176.870 -0.859 0.000 0.992 11 L CA -1.068 53.362 54.840 -0.683 0.000 0.817 11 L CB 2.723 44.638 42.059 -0.240 0.000 1.350 11 L HN 0.581 nan 8.230 nan 0.000 0.411 12 T N 1.827 116.135 114.554 -0.409 0.000 2.749 12 T HA 0.425 4.774 4.350 -0.001 0.000 0.295 12 T C 0.321 174.887 174.700 -0.222 0.000 0.936 12 T CA -0.410 61.537 62.100 -0.256 0.000 1.060 12 T CB 1.271 70.101 68.868 -0.062 0.000 0.904 12 T HN 0.628 nan 8.240 nan 0.000 0.500 13 A N 2.610 125.258 122.820 -0.287 0.000 2.546 13 A HA 0.505 4.824 4.320 -0.001 0.000 0.243 13 A C 1.532 178.988 177.584 -0.213 0.000 1.063 13 A CA 0.282 52.202 52.037 -0.195 0.000 0.757 13 A CB -0.766 18.142 19.000 -0.154 0.000 0.991 13 A HN 1.610 nan 8.150 nan 0.000 0.503 14 G N 1.710 110.544 108.800 0.057 0.000 2.137 14 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.237 14 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.237 14 G C -0.199 174.747 174.900 0.077 0.000 1.002 14 G CA 0.466 45.660 45.100 0.157 0.000 0.702 14 G HN 1.161 nan 8.290 nan 0.000 0.515 15 D N 0.104 120.540 120.400 0.061 0.000 2.460 15 D HA 0.505 5.144 4.640 -0.001 0.000 0.232 15 D C -0.563 175.863 176.300 0.209 0.000 1.079 15 D CA -2.070 51.991 54.000 0.101 0.000 0.864 15 D CB 1.595 42.438 40.800 0.073 0.000 1.048 15 D HN 0.122 nan 8.370 nan 0.000 0.523 16 P HA 0.098 nan 4.420 nan 0.000 0.240 16 P C -0.790 176.555 177.300 0.075 0.000 1.190 16 P CA 0.276 63.443 63.100 0.111 0.000 0.781 16 P CB 0.420 32.188 31.700 0.112 0.000 0.931 17 D N -2.228 118.202 120.400 0.049 0.000 2.654 17 D HA 0.120 4.760 4.640 -0.001 0.000 0.231 17 D C 1.002 177.305 176.300 0.006 0.000 1.239 17 D CA -0.971 53.042 54.000 0.021 0.000 0.790 17 D CB 0.922 41.714 40.800 -0.013 0.000 1.480 17 D HN -0.239 nan 8.370 nan 0.000 0.442 18 K N 0.336 120.745 120.400 0.015 0.000 2.103 18 K HA -0.335 3.984 4.320 -0.001 0.000 0.207 18 K C 1.640 178.307 176.600 0.112 0.000 1.048 18 K CA 1.485 57.814 56.287 0.070 0.000 0.930 18 K CB -0.129 32.367 32.500 -0.007 0.000 0.716 18 K HN 0.350 nan 8.250 nan 0.000 0.444 19 Q N 1.547 121.353 119.800 0.009 0.000 2.084 19 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 19 Q C 1.912 177.869 176.000 -0.071 0.000 0.978 19 Q CA 2.232 58.084 55.803 0.082 0.000 0.844 19 Q CB -0.254 28.494 28.738 0.016 0.000 0.898 19 Q HN 0.425 nan 8.270 nan 0.000 0.426 20 S N -0.523 115.046 115.700 -0.218 0.000 2.383 20 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 20 S C 1.895 175.862 174.600 -1.055 0.000 1.026 20 S CA 1.418 59.248 58.200 -0.616 0.000 0.981 20 S CB -0.559 62.341 63.200 -0.499 0.000 0.818 20 S HN 0.536 nan 8.310 nan 0.000 0.472 21 T N 2.876 117.143 114.554 -0.478 0.000 2.684 21 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 21 T C 1.783 176.388 174.700 -0.159 0.000 1.036 21 T CA 1.296 63.258 62.100 -0.229 0.000 1.148 21 T CB -0.507 68.358 68.868 -0.004 0.000 0.863 21 T HN 0.229 nan 8.240 nan 0.000 0.436 22 L N 1.713 122.895 121.223 -0.070 0.000 2.042 22 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 22 L C 1.877 178.722 176.870 -0.043 0.000 1.076 22 L CA 1.813 56.649 54.840 -0.007 0.000 0.749 22 L CB -0.948 41.144 42.059 0.055 0.000 0.893 22 L HN 0.280 nan 8.230 nan 0.000 0.432 23 N N -1.337 117.272 118.700 -0.151 0.000 2.069 23 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 23 N C 1.737 177.284 175.510 0.062 0.000 1.031 23 N CA 1.468 54.460 53.050 -0.097 0.000 0.852 23 N CB -0.275 38.108 38.487 -0.173 0.000 1.018 23 N HN 0.249 nan 8.380 nan 0.000 0.423 24 F N 1.457 121.434 119.950 0.045 0.000 2.102 24 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 24 F C 2.166 177.987 175.800 0.034 0.000 1.105 24 F CA 0.667 58.690 58.000 0.038 0.000 1.239 24 F CB -1.131 37.881 39.000 0.019 0.000 0.991 24 F HN 0.011 nan 8.300 nan 0.000 0.474 25 L N -0.513 120.818 121.223 0.179 0.000 2.042 25 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 25 L C 2.491 179.502 176.870 0.234 0.000 1.076 25 L CA 1.200 56.086 54.840 0.076 0.000 0.749 25 L CB -0.835 41.125 42.059 -0.164 0.000 0.893 25 L HN 0.161 nan 8.230 nan 0.000 0.432 26 L N -0.544 120.815 121.223 0.227 0.000 2.083 26 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 26 L C 2.778 179.716 176.870 0.114 0.000 1.083 26 L CA 1.071 56.011 54.840 0.166 0.000 0.752 26 L CB -0.667 41.395 42.059 0.005 0.000 0.899 26 L HN 0.240 nan 8.230 nan 0.000 0.433 27 A N -0.354 122.546 122.820 0.133 0.000 2.014 27 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 27 A C 2.062 179.738 177.584 0.153 0.000 1.163 27 A CA 0.999 53.111 52.037 0.126 0.000 0.652 27 A CB -0.302 18.797 19.000 0.164 0.000 0.808 27 A HN 0.410 nan 8.150 nan 0.000 0.449 28 L N -1.198 120.138 121.223 0.189 0.000 2.616 28 L HA 0.067 4.406 4.340 -0.001 0.000 0.229 28 L C 1.722 178.698 176.870 0.177 0.000 1.110 28 L CA 0.391 55.387 54.840 0.261 0.000 0.884 28 L CB -0.127 42.062 42.059 0.217 0.000 1.115 28 L HN 0.251 nan 8.230 nan 0.000 0.481 29 D N 1.628 122.107 120.400 0.133 0.000 2.133 29 D HA -0.283 4.356 4.640 -0.001 0.000 0.195 29 D C 2.022 178.329 176.300 0.010 0.000 0.997 29 D CA 1.677 55.761 54.000 0.139 0.000 0.840 29 D CB 0.216 41.136 40.800 0.199 0.000 0.947 29 D HN 0.524 nan 8.370 nan 0.000 0.452 30 E N -1.337 118.767 120.200 -0.161 0.000 2.396 30 E HA -0.222 4.128 4.350 -0.001 0.000 0.200 30 E C 1.104 177.526 176.600 -0.296 0.000 1.023 30 E CA 0.985 57.212 56.400 -0.288 0.000 0.857 30 E CB -0.464 28.964 29.700 -0.453 0.000 0.775 30 E HN 0.544 nan 8.360 nan 0.000 0.525 31 Y N 0.408 120.728 120.300 0.033 0.000 2.442 31 Y HA 0.426 4.975 4.550 -0.001 0.000 0.250 31 Y C 1.095 177.000 175.900 0.008 0.000 1.113 31 Y CA -0.314 57.797 58.100 0.017 0.000 1.273 31 Y CB 0.663 39.129 38.460 0.011 0.000 1.138 31 Y HN 0.079 nan 8.280 nan 0.000 0.522 32 A N 0.470 123.376 122.820 0.142 0.000 2.327 32 A HA 0.574 4.893 4.320 -0.001 0.000 0.283 32 A C 1.418 179.033 177.584 0.051 0.000 1.127 32 A CA 0.217 52.301 52.037 0.078 0.000 0.810 32 A CB 0.482 19.525 19.000 0.071 0.000 1.066 32 A HN 0.437 nan 8.150 nan 0.000 0.492 33 G N 0.324 109.126 108.800 0.003 0.000 2.662 33 G HA2 0.493 4.452 3.960 -0.001 0.000 0.212 33 G HA3 0.493 4.452 3.960 -0.001 0.000 0.212 33 G C 0.445 175.375 174.900 0.050 0.000 1.141 33 G CA 1.102 46.219 45.100 0.029 0.000 0.797 33 G HN 1.679 nan 8.290 nan 0.000 0.531 34 A N -0.987 121.820 122.820 -0.022 0.000 2.540 34 A HA 0.714 5.034 4.320 -0.001 0.000 0.291 34 A C -1.985 175.575 177.584 -0.039 0.000 1.083 34 A CA -0.621 51.422 52.037 0.010 0.000 0.650 34 A CB 0.615 19.629 19.000 0.024 0.000 1.292 34 A HN 0.194 nan 8.150 nan 0.000 0.435 35 I N 0.237 120.794 120.570 -0.021 0.000 2.656 35 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 35 I C -0.686 175.406 176.117 -0.042 0.000 1.144 35 I CA -0.275 60.983 61.300 -0.069 0.000 1.038 35 I CB 2.415 40.319 38.000 -0.161 0.000 1.244 35 I HN 0.699 nan 8.210 nan 0.000 0.420 36 E N 4.933 125.111 120.200 -0.036 0.000 2.133 36 E HA 0.435 4.784 4.350 -0.001 0.000 0.274 36 E C -1.349 175.191 176.600 -0.100 0.000 0.930 36 E CA -0.824 55.589 56.400 0.022 0.000 0.770 36 E CB 2.452 32.251 29.700 0.164 0.000 1.104 36 E HN 0.220 nan 8.360 nan 0.000 0.403 37 L N 3.127 124.301 121.223 -0.083 0.000 2.298 37 L HA 0.479 4.818 4.340 -0.001 0.000 0.284 37 L C -0.166 176.658 176.870 -0.076 0.000 1.013 37 L CA -0.206 54.534 54.840 -0.166 0.000 0.824 37 L CB 1.324 43.317 42.059 -0.109 0.000 1.221 37 L HN 0.507 nan 8.230 nan 0.000 0.418 38 G N 5.873 114.579 108.800 -0.157 0.000 2.338 38 G HA2 0.489 4.449 3.960 -0.001 0.000 0.298 38 G HA3 0.489 4.449 3.960 -0.001 0.000 0.298 38 G C -0.417 174.406 174.900 -0.129 0.000 1.140 38 G CA -0.550 44.591 45.100 0.069 0.000 0.860 38 G HN 0.631 nan 8.290 nan 0.000 0.470 39 I N 4.469 124.992 120.570 -0.078 0.000 2.352 39 I HA 0.193 4.363 4.170 -0.001 0.000 0.290 39 I C -1.624 174.302 176.117 -0.318 0.000 1.036 39 I CA -1.871 59.309 61.300 -0.199 0.000 1.336 39 I CB 1.886 39.896 38.000 0.017 0.000 1.407 39 I HN 0.291 nan 8.210 nan 0.000 0.497 40 P HA 0.086 nan 4.420 nan 0.000 0.271 40 P C -1.043 176.252 177.300 -0.009 0.000 1.216 40 P CA 0.106 62.830 63.100 -0.627 0.000 0.776 40 P CB 0.872 32.212 31.700 -0.601 0.000 0.881 41 F N 1.941 121.918 119.950 0.046 0.000 2.588 41 F HA 0.279 4.806 4.527 -0.001 0.000 0.314 41 F C 1.502 177.344 175.800 0.070 0.000 1.069 41 F CA -0.700 57.329 58.000 0.048 0.000 0.931 41 F CB 1.770 40.712 39.000 -0.096 0.000 1.260 41 F HN 0.338 nan 8.300 nan 0.000 0.465 42 S N 0.845 116.123 115.700 -0.704 0.000 2.382 42 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 42 S C 0.084 174.400 174.600 -0.473 0.000 1.027 42 S CA 1.566 59.459 58.200 -0.511 0.000 0.991 42 S CB -0.501 62.381 63.200 -0.530 0.000 0.823 42 S HN 0.638 nan 8.310 nan 0.000 0.469 43 D N 2.476 122.336 120.400 -0.899 0.000 2.517 43 D HA 0.306 4.946 4.640 -0.001 0.000 0.301 43 D C -2.697 173.445 176.300 -0.263 0.000 1.202 43 D CA -1.362 52.404 54.000 -0.390 0.000 0.910 43 D CB 1.346 41.970 40.800 -0.293 0.000 1.021 43 D HN 0.287 nan 8.370 nan 0.000 0.499 44 P HA 0.079 nan 4.420 nan 0.000 0.220 44 P C 1.028 178.292 177.300 -0.060 0.000 1.806 44 P CA -0.165 62.722 63.100 -0.355 0.000 0.976 44 P CB -0.412 30.979 31.700 -0.515 0.000 1.952 45 I N -2.227 118.361 120.570 0.030 0.000 3.083 45 I HA -0.014 4.156 4.170 -0.001 0.000 0.273 45 I C 1.416 177.593 176.117 0.100 0.000 1.297 45 I CA 0.849 62.191 61.300 0.069 0.000 1.452 45 I CB -0.328 37.715 38.000 0.071 0.000 1.078 45 I HN -0.028 nan 8.210 nan 0.000 0.484 46 A N 0.166 123.109 122.820 0.204 0.000 2.238 46 A HA 0.165 4.485 4.320 -0.001 0.000 0.210 46 A C 0.737 178.346 177.584 0.043 0.000 1.179 46 A CA 0.030 52.135 52.037 0.114 0.000 0.827 46 A CB -0.229 18.832 19.000 0.103 0.000 0.856 46 A HN 0.424 nan 8.150 nan 0.000 0.488 47 D N -0.343 120.079 120.400 0.036 0.000 2.332 47 D HA 0.430 5.070 4.640 -0.001 0.000 0.252 47 D C 0.431 176.683 176.300 -0.079 0.000 1.050 47 D CA 0.132 54.098 54.000 -0.056 0.000 0.970 47 D CB 1.508 42.224 40.800 -0.139 0.000 1.141 47 D HN 0.193 nan 8.370 nan 0.000 0.485 48 G N 0.019 108.766 108.800 -0.088 0.000 2.599 48 G HA2 0.044 4.004 3.960 -0.001 0.000 0.264 48 G HA3 0.044 4.004 3.960 -0.001 0.000 0.264 48 G C 0.933 175.783 174.900 -0.084 0.000 1.200 48 G CA -0.243 44.813 45.100 -0.073 0.000 0.896 48 G HN 0.443 nan 8.290 nan 0.000 0.536 49 K N -0.620 119.745 120.400 -0.058 0.000 2.034 49 K HA -0.182 4.137 4.320 -0.001 0.000 0.214 49 K C 2.552 179.115 176.600 -0.062 0.000 1.051 49 K CA 2.314 58.574 56.287 -0.046 0.000 0.931 49 K CB -0.533 31.956 32.500 -0.019 0.000 0.715 49 K HN 0.495 nan 8.250 nan 0.000 0.446 50 T N 1.459 115.986 114.554 -0.044 0.000 2.635 50 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 50 T C 1.876 176.548 174.700 -0.046 0.000 1.040 50 T CA 1.907 63.989 62.100 -0.030 0.000 1.156 50 T CB -0.227 68.636 68.868 -0.009 0.000 0.863 50 T HN 0.233 nan 8.240 nan 0.000 0.430 51 I N 0.847 121.381 120.570 -0.060 0.000 2.493 51 I HA -0.150 4.019 4.170 -0.001 0.000 0.254 51 I C 2.781 178.779 176.117 -0.198 0.000 1.160 51 I CA 1.058 62.332 61.300 -0.043 0.000 1.445 51 I CB -0.350 37.611 38.000 -0.065 0.000 1.086 51 I HN 0.334 nan 8.210 nan 0.000 0.433 52 Q N 0.474 120.067 119.800 -0.344 0.000 2.119 52 Q HA -0.229 4.110 4.340 -0.001 0.000 0.201 52 Q C 1.926 177.316 176.000 -1.017 0.000 0.972 52 Q CA 1.387 56.784 55.803 -0.678 0.000 0.847 52 Q CB -0.104 28.350 28.738 -0.473 0.000 0.903 52 Q HN 0.570 nan 8.270 nan 0.000 0.433 53 E N 0.460 120.361 120.200 -0.499 0.000 2.204 53 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 53 E C 2.155 178.684 176.600 -0.118 0.000 0.989 53 E CA 1.211 57.462 56.400 -0.248 0.000 0.824 53 E CB 0.036 29.734 29.700 -0.004 0.000 0.756 53 E HN 0.303 nan 8.360 nan 0.000 0.477 54 S N 0.073 115.735 115.700 -0.063 0.000 2.428 54 S HA -0.158 4.311 4.470 -0.001 0.000 0.230 54 S C 1.761 176.401 174.600 0.067 0.000 1.014 54 S CA 0.774 59.003 58.200 0.048 0.000 0.957 54 S CB -0.437 62.834 63.200 0.119 0.000 0.784 54 S HN 0.384 nan 8.310 nan 0.000 0.499 55 H N -0.096 118.858 119.070 -0.194 0.000 2.357 55 H HA -0.024 4.532 4.556 -0.001 0.000 0.301 55 H C 1.885 177.199 175.328 -0.023 0.000 1.082 55 H CA 1.717 57.677 56.048 -0.147 0.000 1.342 55 H CB -0.245 29.395 29.762 -0.204 0.000 1.389 55 H HN 0.564 nan 8.280 nan 0.000 0.511 56 Y N 0.938 121.312 120.300 0.123 0.000 2.145 56 Y HA -0.204 4.345 4.550 -0.001 0.000 0.286 56 Y C 2.850 178.777 175.900 0.045 0.000 1.145 56 Y CA 0.375 58.505 58.100 0.050 0.000 1.148 56 Y CB -0.093 38.380 38.460 0.023 0.000 0.981 56 Y HN 0.063 nan 8.280 nan 0.000 0.507 57 R N 0.355 120.969 120.500 0.191 0.000 2.080 57 R HA -0.193 4.147 4.340 -0.001 0.000 0.236 57 R C 2.638 178.999 176.300 0.103 0.000 1.137 57 R CA 1.217 57.392 56.100 0.124 0.000 0.943 57 R CB -0.733 29.623 30.300 0.094 0.000 0.846 57 R HN 0.338 nan 8.270 nan 0.000 0.431 58 A N 1.330 124.195 122.820 0.076 0.000 1.908 58 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 58 A C 2.239 179.903 177.584 0.135 0.000 1.181 58 A CA 1.323 53.398 52.037 0.063 0.000 0.627 58 A CB -0.591 18.355 19.000 -0.090 0.000 0.818 58 A HN 0.183 nan 8.150 nan 0.000 0.445 59 L N -0.937 120.363 121.223 0.129 0.000 2.027 59 L HA -0.167 4.172 4.340 -0.001 0.000 0.206 59 L C 2.609 179.548 176.870 0.116 0.000 1.074 59 L CA 1.274 56.207 54.840 0.155 0.000 0.745 59 L CB -0.476 41.666 42.059 0.138 0.000 0.898 59 L HN 0.221 nan 8.230 nan 0.000 0.433 60 K N 0.635 121.095 120.400 0.100 0.000 2.044 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 60 K C 1.511 178.148 176.600 0.061 0.000 1.049 60 K CA 1.584 57.912 56.287 0.069 0.000 0.927 60 K CB -0.772 31.768 32.500 0.067 0.000 0.713 60 K HN 0.505 nan 8.250 nan 0.000 0.443 61 N N 0.054 118.798 118.700 0.074 0.000 2.575 61 N HA -0.018 4.721 4.740 -0.001 0.000 0.192 61 N C 0.370 175.914 175.510 0.057 0.000 1.200 61 N CA 0.322 53.408 53.050 0.060 0.000 0.897 61 N CB 0.193 38.719 38.487 0.066 0.000 0.990 61 N HN 0.321 nan 8.380 nan 0.000 0.449 62 G N 1.615 110.457 108.800 0.071 0.000 2.204 62 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.244 62 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.244 62 G C -0.106 174.828 174.900 0.058 0.000 1.062 62 G CA -0.458 44.672 45.100 0.050 0.000 0.798 62 G HN 0.409 nan 8.290 nan 0.000 0.496 63 F N 1.161 121.106 119.950 -0.009 0.000 2.518 63 F HA 0.600 5.127 4.527 -0.001 0.000 0.359 63 F C 0.298 176.092 175.800 -0.009 0.000 1.118 63 F CA -0.181 57.809 58.000 -0.016 0.000 1.287 63 F CB 0.693 39.686 39.000 -0.011 0.000 1.132 63 F HN -0.013 nan 8.300 nan 0.000 0.587 64 K N 7.341 127.009 120.400 -1.219 0.000 2.397 64 K HA 0.201 4.521 4.320 -0.001 0.000 0.253 64 K C 0.303 176.200 176.600 -1.172 0.000 0.932 64 K CA -0.758 55.033 56.287 -0.826 0.000 0.795 64 K CB 1.877 34.134 32.500 -0.405 0.000 1.159 64 K HN 0.748 nan 8.250 nan 0.000 0.424 65 L N 3.530 124.486 121.223 -0.444 0.000 2.056 65 L HA -0.325 4.014 4.340 -0.001 0.000 0.237 65 L C 1.680 178.429 176.870 -0.202 0.000 1.106 65 L CA 2.206 56.992 54.840 -0.089 0.000 0.829 65 L CB -0.243 41.865 42.059 0.082 0.000 0.924 65 L HN 0.678 nan 8.230 nan 0.000 0.447 66 R N -0.494 119.926 120.500 -0.135 0.000 2.377 66 R HA -0.118 4.222 4.340 -0.001 0.000 0.207 66 R C 1.924 178.211 176.300 -0.021 0.000 1.075 66 R CA 0.878 56.966 56.100 -0.021 0.000 1.035 66 R CB -0.333 30.096 30.300 0.215 0.000 0.857 66 R HN 0.638 nan 8.270 nan 0.000 0.475 67 E N 0.517 120.593 120.200 -0.207 0.000 2.274 67 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 67 E C 1.904 178.599 176.600 0.159 0.000 0.996 67 E CA 0.729 57.078 56.400 -0.084 0.000 0.840 67 E CB 0.087 29.581 29.700 -0.342 0.000 0.772 67 E HN 0.364 nan 8.360 nan 0.000 0.491 68 A N 0.635 123.514 122.820 0.098 0.000 1.933 68 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 68 A C 1.698 179.338 177.584 0.094 0.000 1.175 68 A CA 1.053 53.170 52.037 0.133 0.000 0.628 68 A CB -0.554 18.469 19.000 0.037 0.000 0.814 68 A HN 0.166 nan 8.150 nan 0.000 0.444 69 F N -1.992 118.066 119.950 0.180 0.000 2.186 69 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 69 F C 1.990 177.873 175.800 0.139 0.000 1.090 69 F CA 0.244 58.307 58.000 0.105 0.000 1.307 69 F CB -1.147 37.884 39.000 0.051 0.000 1.019 69 F HN 0.561 nan 8.300 nan 0.000 0.489 70 W N 1.361 122.775 121.300 0.190 0.000 2.335 70 W HA -0.213 4.446 4.660 -0.001 0.000 0.311 70 W C 2.211 178.796 176.519 0.111 0.000 1.213 70 W CA 2.068 59.485 57.345 0.119 0.000 1.274 70 W CB -0.499 29.001 29.460 0.066 0.000 1.148 70 W HN -0.013 nan 8.180 nan 0.000 0.498 71 I N -0.128 120.646 120.570 0.341 0.000 2.163 71 I HA -0.372 3.798 4.170 -0.001 0.000 0.243 71 I C 2.199 178.326 176.117 0.016 0.000 1.085 71 I CA 1.709 63.094 61.300 0.141 0.000 1.347 71 I CB -1.261 36.873 38.000 0.224 0.000 1.044 71 I HN -0.138 nan 8.210 nan 0.000 0.408 72 V N 0.860 120.827 119.914 0.089 0.000 2.295 72 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 72 V C 2.547 178.701 176.094 0.099 0.000 1.049 72 V CA 1.999 64.367 62.300 0.114 0.000 1.024 72 V CB -0.700 31.214 31.823 0.152 0.000 0.648 72 V HN 0.400 nan 8.190 nan 0.000 0.447 73 K N -0.297 120.113 120.400 0.017 0.000 2.032 73 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 73 K C 2.229 178.755 176.600 -0.125 0.000 1.048 73 K CA 1.659 57.914 56.287 -0.053 0.000 0.927 73 K CB -0.093 32.360 32.500 -0.079 0.000 0.712 73 K HN 0.358 nan 8.250 nan 0.000 0.441 74 E N 0.035 120.056 120.200 -0.298 0.000 2.106 74 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 74 E C 1.753 178.322 176.600 -0.051 0.000 0.984 74 E CA 0.813 57.030 56.400 -0.305 0.000 0.806 74 E CB -0.315 28.964 29.700 -0.701 0.000 0.750 74 E HN 0.326 nan 8.360 nan 0.000 0.458 75 F N 2.197 122.058 119.950 -0.148 0.000 2.134 75 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 75 F C 2.111 177.928 175.800 0.029 0.000 1.097 75 F CA 1.329 59.294 58.000 -0.058 0.000 1.264 75 F CB 0.076 39.044 39.000 -0.054 0.000 1.001 75 F HN -0.130 nan 8.300 nan 0.000 0.479 76 R N 0.725 121.238 120.500 0.022 0.000 2.200 76 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 76 R C 2.172 178.396 176.300 -0.126 0.000 1.127 76 R CA 1.131 57.191 56.100 -0.066 0.000 0.989 76 R CB -0.669 29.638 30.300 0.013 0.000 0.869 76 R HN 0.426 nan 8.270 nan 0.000 0.459 77 R N -0.692 119.754 120.500 -0.089 0.000 2.148 77 R HA -0.099 4.241 4.340 -0.001 0.000 0.227 77 R C 1.068 177.152 176.300 -0.360 0.000 1.103 77 R CA 1.238 57.220 56.100 -0.196 0.000 0.983 77 R CB -0.115 30.056 30.300 -0.214 0.000 0.874 77 R HN 0.430 nan 8.270 nan 0.000 0.451 78 H N -2.017 116.880 119.070 -0.288 0.000 2.885 78 H HA 0.292 4.847 4.556 -0.001 0.000 0.260 78 H C -0.013 175.085 175.328 -0.383 0.000 0.985 78 H CA -0.073 55.797 56.048 -0.297 0.000 1.210 78 H CB 0.961 30.556 29.762 -0.279 0.000 1.466 78 H HN -0.065 nan 8.280 nan 0.000 0.493 79 S N -0.375 115.065 115.700 -0.433 0.000 2.570 79 S HA 0.408 4.878 4.470 -0.001 0.000 0.270 79 S C -0.068 174.379 174.600 -0.256 0.000 1.149 79 S CA -0.214 57.728 58.200 -0.429 0.000 0.837 79 S CB 1.130 63.893 63.200 -0.728 0.000 1.124 79 S HN 0.168 nan 8.310 nan 0.000 0.465 80 S N 1.162 116.809 115.700 -0.089 0.000 2.663 80 S HA 0.278 4.748 4.470 -0.001 0.000 0.243 80 S C 0.118 174.774 174.600 0.092 0.000 1.009 80 S CA -0.360 57.845 58.200 0.008 0.000 0.988 80 S CB -0.081 63.116 63.200 -0.005 0.000 0.896 80 S HN 0.625 nan 8.310 nan 0.000 0.502 81 T N 5.479 120.132 114.554 0.166 0.000 2.853 81 T HA 0.245 4.595 4.350 -0.001 0.000 0.298 81 T C -2.578 172.255 174.700 0.223 0.000 0.978 81 T CA -0.428 61.800 62.100 0.212 0.000 1.152 81 T CB 0.305 69.349 68.868 0.292 0.000 0.914 81 T HN 0.222 nan 8.240 nan 0.000 0.539 82 P HA 0.116 nan 4.420 nan 0.000 0.263 82 P C -0.582 176.801 177.300 0.139 0.000 1.175 82 P CA 0.331 63.523 63.100 0.153 0.000 0.761 82 P CB 0.290 32.089 31.700 0.165 0.000 0.794 83 I N 3.037 123.683 120.570 0.127 0.000 2.466 83 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 83 I C -0.545 175.634 176.117 0.104 0.000 1.026 83 I CA -0.992 60.357 61.300 0.081 0.000 1.078 83 I CB 2.147 40.175 38.000 0.048 0.000 1.249 83 I HN -0.044 nan 8.210 nan 0.000 0.429 84 V N 6.801 126.776 119.914 0.102 0.000 2.417 84 V HA 0.338 4.458 4.120 -0.001 0.000 0.291 84 V C -0.257 175.888 176.094 0.085 0.000 1.024 84 V CA -0.695 61.672 62.300 0.111 0.000 0.861 84 V CB 1.918 33.826 31.823 0.142 0.000 0.985 84 V HN 0.397 nan 8.190 nan 0.000 0.436 85 L N 5.758 127.046 121.223 0.109 0.000 2.276 85 L HA 0.541 4.880 4.340 -0.001 0.000 0.286 85 L C -0.162 176.781 176.870 0.122 0.000 1.061 85 L CA 0.293 55.212 54.840 0.132 0.000 0.807 85 L CB 1.050 43.238 42.059 0.214 0.000 1.177 85 L HN 0.759 nan 8.230 nan 0.000 0.429 86 M N 4.981 124.649 119.600 0.113 0.000 2.205 86 M HA 0.506 4.986 4.480 -0.001 0.000 0.344 86 M C -0.624 175.729 176.300 0.088 0.000 1.085 86 M CA 0.055 55.411 55.300 0.094 0.000 1.001 86 M CB 1.235 33.935 32.600 0.166 0.000 1.626 86 M HN 0.728 nan 8.290 nan 0.000 0.442 87 T N 2.827 117.385 114.554 0.007 0.000 2.792 87 T HA 0.503 4.853 4.350 -0.001 0.000 0.303 87 T C -1.689 172.914 174.700 -0.161 0.000 1.310 87 T CA -0.396 61.702 62.100 -0.004 0.000 1.007 87 T CB 0.943 69.795 68.868 -0.026 0.000 1.335 87 T HN 0.541 nan 8.240 nan 0.000 0.504 88 Y N 1.380 121.565 120.300 -0.192 0.000 2.354 88 Y HA 0.382 4.932 4.550 -0.001 0.000 0.322 88 Y C 1.065 176.794 175.900 -0.284 0.000 1.253 88 Y CA -0.354 57.563 58.100 -0.305 0.000 1.272 88 Y CB 0.552 38.597 38.460 -0.692 0.000 1.255 88 Y HN 0.772 nan 8.280 nan 0.000 0.500 89 Y N 1.754 121.910 120.300 -0.241 0.000 2.145 89 Y HA -0.302 4.247 4.550 -0.001 0.000 0.286 89 Y C 2.187 178.001 175.900 -0.144 0.000 1.145 89 Y CA 1.933 59.913 58.100 -0.199 0.000 1.148 89 Y CB -0.690 37.678 38.460 -0.153 0.000 0.981 89 Y HN 0.856 nan 8.280 nan 0.000 0.507 90 N N -0.245 118.335 118.700 -0.199 0.000 2.106 90 N HA -0.244 4.496 4.740 -0.001 0.000 0.200 90 N C -0.959 174.466 175.510 -0.141 0.000 1.014 90 N CA 2.967 55.922 53.050 -0.158 0.000 0.891 90 N CB -1.191 37.235 38.487 -0.102 0.000 1.069 90 N HN 0.214 nan 8.380 nan 0.000 0.490 91 P HA -0.112 nan 4.420 nan 0.000 0.215 91 P C 1.295 178.448 177.300 -0.245 0.000 1.157 91 P CA 1.335 64.353 63.100 -0.137 0.000 0.874 91 P CB -0.018 31.603 31.700 -0.132 0.000 0.790 92 I N -2.453 117.876 120.570 -0.401 0.000 2.142 92 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 92 I C 2.453 178.425 176.117 -0.242 0.000 1.078 92 I CA 1.525 62.570 61.300 -0.425 0.000 1.343 92 I CB -0.831 36.967 38.000 -0.335 0.000 1.046 92 I HN -0.079 nan 8.210 nan 0.000 0.405 93 Y N 2.170 122.144 120.300 -0.544 0.000 2.151 93 Y HA -0.282 4.267 4.550 -0.001 0.000 0.284 93 Y C 2.694 178.473 175.900 -0.201 0.000 1.166 93 Y CA 1.664 59.471 58.100 -0.488 0.000 1.163 93 Y CB -0.318 37.689 38.460 -0.756 0.000 0.974 93 Y HN 0.001 nan 8.280 nan 0.000 0.511 94 R N -0.425 119.955 120.500 -0.200 0.000 2.092 94 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 94 R C 2.414 178.633 176.300 -0.135 0.000 1.119 94 R CA 1.134 57.132 56.100 -0.170 0.000 0.970 94 R CB -0.527 29.760 30.300 -0.022 0.000 0.864 94 R HN 0.395 nan 8.270 nan 0.000 0.440 95 A N 0.503 123.280 122.820 -0.073 0.000 2.123 95 A HA 0.241 4.560 4.320 -0.001 0.000 0.214 95 A C 0.785 178.383 177.584 0.024 0.000 1.152 95 A CA 0.818 52.868 52.037 0.022 0.000 0.728 95 A CB 0.120 19.203 19.000 0.139 0.000 0.814 95 A HN 0.419 nan 8.150 nan 0.000 0.464 96 G N -1.271 107.506 108.800 -0.039 0.000 3.445 96 G HA2 0.037 3.997 3.960 -0.001 0.000 0.686 96 G HA3 0.037 3.997 3.960 -0.001 0.000 0.686 96 G C 0.315 175.274 174.900 0.098 0.000 1.113 96 G CA -0.377 44.715 45.100 -0.012 0.000 0.974 96 G HN 0.615 nan 8.290 nan 0.000 0.492 97 V N 3.827 123.807 119.914 0.109 0.000 2.218 97 V HA -0.333 3.787 4.120 -0.001 0.000 0.251 97 V C 3.043 179.267 176.094 0.217 0.000 1.057 97 V CA 3.040 65.478 62.300 0.230 0.000 1.022 97 V CB -0.653 31.333 31.823 0.272 0.000 0.645 97 V HN 0.881 nan 8.190 nan 0.000 0.451 98 R N -0.066 120.507 120.500 0.121 0.000 2.091 98 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 98 R C 2.277 178.621 176.300 0.074 0.000 1.136 98 R CA 1.937 58.080 56.100 0.071 0.000 0.959 98 R CB -0.347 29.970 30.300 0.029 0.000 0.856 98 R HN 0.620 nan 8.270 nan 0.000 0.437 99 N N 0.111 118.864 118.700 0.088 0.000 2.069 99 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 99 N C 1.605 177.177 175.510 0.103 0.000 1.031 99 N CA 1.450 54.543 53.050 0.073 0.000 0.852 99 N CB -0.458 38.079 38.487 0.082 0.000 1.018 99 N HN 0.184 nan 8.380 nan 0.000 0.423 100 F N 2.006 122.003 119.950 0.077 0.000 2.102 100 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 100 F C 2.259 178.133 175.800 0.125 0.000 1.105 100 F CA 1.016 59.111 58.000 0.158 0.000 1.239 100 F CB -0.399 38.726 39.000 0.209 0.000 0.991 100 F HN -0.077 nan 8.300 nan 0.000 0.474 101 L N -0.189 121.145 121.223 0.185 0.000 2.042 101 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 101 L C 2.788 179.599 176.870 -0.097 0.000 1.076 101 L CA 1.246 56.117 54.840 0.052 0.000 0.749 101 L CB -1.290 40.809 42.059 0.067 0.000 0.893 101 L HN 0.254 nan 8.230 nan 0.000 0.432 102 A N -0.213 122.552 122.820 -0.092 0.000 1.877 102 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 102 A C 2.253 179.694 177.584 -0.239 0.000 1.186 102 A CA 1.902 53.862 52.037 -0.128 0.000 0.620 102 A CB -0.566 18.381 19.000 -0.089 0.000 0.822 102 A HN 0.448 nan 8.150 nan 0.000 0.443 103 E N -0.397 119.593 120.200 -0.351 0.000 2.153 103 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 103 E C 2.111 178.150 176.600 -0.935 0.000 0.988 103 E CA 0.914 56.932 56.400 -0.636 0.000 0.811 103 E CB -0.213 29.046 29.700 -0.735 0.000 0.746 103 E HN 0.579 nan 8.360 nan 0.000 0.466 104 A N 1.147 123.521 122.820 -0.742 0.000 1.855 104 A HA -0.200 4.119 4.320 -0.001 0.000 0.215 104 A C 2.062 179.519 177.584 -0.210 0.000 1.191 104 A CA 1.802 53.598 52.037 -0.402 0.000 0.613 104 A CB -0.445 18.446 19.000 -0.181 0.000 0.829 104 A HN 0.102 nan 8.150 nan 0.000 0.442 105 K N 0.379 120.676 120.400 -0.171 0.000 2.020 105 K HA -0.097 4.223 4.320 -0.001 0.000 0.212 105 K C 1.994 178.528 176.600 -0.111 0.000 1.050 105 K CA 2.048 58.276 56.287 -0.099 0.000 0.929 105 K CB -0.780 31.669 32.500 -0.084 0.000 0.714 105 K HN 0.330 nan 8.250 nan 0.000 0.443 106 A N 0.184 122.906 122.820 -0.163 0.000 1.986 106 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 106 A C 2.165 179.673 177.584 -0.127 0.000 1.171 106 A CA 2.572 54.522 52.037 -0.146 0.000 0.640 106 A CB -1.043 17.849 19.000 -0.180 0.000 0.811 106 A HN 0.600 nan 8.150 nan 0.000 0.451 107 S N -2.595 113.010 115.700 -0.159 0.000 2.496 107 S HA 0.371 4.840 4.470 -0.001 0.000 0.224 107 S C 1.381 175.983 174.600 0.003 0.000 0.996 107 S CA 1.171 59.330 58.200 -0.069 0.000 0.927 107 S CB 0.030 63.215 63.200 -0.025 0.000 0.774 107 S HN 1.885 nan 8.310 nan 0.000 0.524 108 G N 0.006 108.807 108.800 0.001 0.000 2.205 108 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.180 108 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.180 108 G C -0.059 174.881 174.900 0.068 0.000 1.004 108 G CA -0.230 44.894 45.100 0.040 0.000 0.670 108 G HN 0.523 nan 8.290 nan 0.000 0.496 109 V N 1.136 121.089 119.914 0.064 0.000 2.655 109 V HA 0.222 4.342 4.120 -0.001 0.000 0.300 109 V C 1.338 177.472 176.094 0.067 0.000 1.044 109 V CA 1.302 63.652 62.300 0.083 0.000 1.095 109 V CB 1.211 33.093 31.823 0.099 0.000 0.952 109 V HN 0.469 nan 8.190 nan 0.000 0.485 110 N N 2.010 120.761 118.700 0.085 0.000 2.482 110 N HA 0.290 5.030 4.740 -0.001 0.000 0.179 110 N C 0.516 176.076 175.510 0.084 0.000 1.039 110 N CA 0.562 53.661 53.050 0.081 0.000 0.884 110 N CB 0.392 38.940 38.487 0.101 0.000 1.113 110 N HN 0.763 nan 8.380 nan 0.000 0.440 111 G N -0.150 108.710 108.800 0.099 0.000 2.672 111 G HA2 0.717 4.676 3.960 -0.001 0.000 0.292 111 G HA3 0.717 4.676 3.960 -0.001 0.000 0.292 111 G C -1.839 173.112 174.900 0.085 0.000 1.375 111 G CA -0.456 44.693 45.100 0.083 0.000 0.890 111 G HN 0.059 nan 8.290 nan 0.000 0.476 112 I N 0.064 120.674 120.570 0.066 0.000 2.686 112 I HA 0.660 4.830 4.170 -0.001 0.000 0.295 112 I C -1.772 174.340 176.117 -0.008 0.000 1.114 112 I CA -1.235 60.126 61.300 0.101 0.000 1.038 112 I CB 2.285 40.432 38.000 0.244 0.000 1.238 112 I HN 0.481 nan 8.210 nan 0.000 0.420 113 L N 8.480 129.676 121.223 -0.044 0.000 2.349 113 L HA 0.586 4.926 4.340 -0.001 0.000 0.278 113 L C -1.563 175.203 176.870 -0.174 0.000 0.996 113 L CA -0.381 54.358 54.840 -0.168 0.000 0.825 113 L CB 1.712 43.687 42.059 -0.141 0.000 1.243 113 L HN 0.321 nan 8.230 nan 0.000 0.412 114 V N 6.726 126.450 119.914 -0.316 0.000 2.294 114 V HA 0.176 4.295 4.120 -0.001 0.000 0.272 114 V C 1.278 177.161 176.094 -0.352 0.000 1.027 114 V CA -0.344 61.751 62.300 -0.341 0.000 0.823 114 V CB 1.073 32.587 31.823 -0.514 0.000 1.030 114 V HN 0.795 nan 8.190 nan 0.000 0.457 115 V N 3.404 123.094 119.914 -0.374 0.000 2.278 115 V HA -0.197 3.923 4.120 -0.001 0.000 0.251 115 V C 1.417 177.330 176.094 -0.301 0.000 1.062 115 V CA 2.426 64.491 62.300 -0.392 0.000 1.038 115 V CB -0.317 31.061 31.823 -0.740 0.000 0.646 115 V HN 1.128 nan 8.190 nan 0.000 0.447 116 D N -0.764 119.456 120.400 -0.299 0.000 2.980 116 D HA 0.205 4.845 4.640 -0.001 0.000 0.333 116 D C -0.190 175.977 176.300 -0.221 0.000 1.356 116 D CA -0.584 53.315 54.000 -0.168 0.000 0.847 116 D CB 0.024 40.800 40.800 -0.039 0.000 1.122 116 D HN 0.271 nan 8.370 nan 0.000 0.475 117 L N 1.599 122.631 121.223 -0.317 0.000 2.500 117 L HA 0.290 4.629 4.340 -0.001 0.000 0.272 117 L C -2.288 174.370 176.870 -0.355 0.000 1.149 117 L CA -1.185 53.349 54.840 -0.509 0.000 0.897 117 L CB 0.130 41.886 42.059 -0.504 0.000 1.178 117 L HN -0.099 nan 8.230 nan 0.000 0.473 118 P HA -0.056 nan 4.420 nan 0.000 0.263 118 P C 0.908 178.130 177.300 -0.130 0.000 1.195 118 P CA 0.015 62.963 63.100 -0.252 0.000 0.762 118 P CB 0.868 32.363 31.700 -0.341 0.000 0.799 119 V N 4.778 124.667 119.914 -0.042 0.000 2.453 119 V HA -0.274 3.846 4.120 -0.001 0.000 0.252 119 V C 1.639 177.777 176.094 0.074 0.000 1.068 119 V CA 1.819 64.129 62.300 0.017 0.000 1.070 119 V CB -1.191 30.646 31.823 0.024 0.000 0.664 119 V HN 0.516 nan 8.190 nan 0.000 0.461 120 F N 0.818 120.714 119.950 -0.091 0.000 2.333 120 F HA -0.131 4.396 4.527 -0.001 0.000 0.300 120 F C 2.044 177.912 175.800 0.114 0.000 1.083 120 F CA 2.284 60.259 58.000 -0.042 0.000 1.395 120 F CB -0.300 38.615 39.000 -0.141 0.000 1.056 120 F HN 0.461 nan 8.300 nan 0.000 0.529 121 H N -1.840 117.185 119.070 -0.075 0.000 2.705 121 H HA 0.331 4.887 4.556 -0.001 0.000 0.269 121 H C 2.173 177.493 175.328 -0.013 0.000 0.998 121 H CA 0.168 56.150 56.048 -0.111 0.000 1.193 121 H CB 0.298 30.019 29.762 -0.069 0.000 1.485 121 H HN 0.260 nan 8.280 nan 0.000 0.521 122 A N 2.082 124.970 122.820 0.113 0.000 1.884 122 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 122 A C 2.118 179.827 177.584 0.208 0.000 1.197 122 A CA 1.521 53.671 52.037 0.188 0.000 0.637 122 A CB -0.185 18.884 19.000 0.115 0.000 0.827 122 A HN 0.161 nan 8.150 nan 0.000 0.450 123 K N -0.546 119.907 120.400 0.088 0.000 1.980 123 K HA -0.250 4.070 4.320 -0.001 0.000 0.223 123 K C 1.994 178.636 176.600 0.071 0.000 1.052 123 K CA 1.859 58.176 56.287 0.050 0.000 0.974 123 K CB -0.922 31.573 32.500 -0.008 0.000 0.734 123 K HN 0.773 nan 8.250 nan 0.000 0.447 124 E N 0.014 120.240 120.200 0.043 0.000 2.130 124 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 124 E C 2.042 178.695 176.600 0.088 0.000 0.998 124 E CA 0.987 57.408 56.400 0.035 0.000 0.806 124 E CB -0.175 29.517 29.700 -0.013 0.000 0.738 124 E HN 0.258 nan 8.360 nan 0.000 0.459 125 F N 1.624 121.601 119.950 0.046 0.000 2.102 125 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 125 F C 2.612 178.472 175.800 0.100 0.000 1.105 125 F CA 2.404 60.458 58.000 0.090 0.000 1.239 125 F CB -0.908 38.159 39.000 0.111 0.000 0.991 125 F HN 0.119 nan 8.300 nan 0.000 0.474 126 T N -2.080 112.534 114.554 0.100 0.000 2.746 126 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 126 T C 1.746 176.401 174.700 -0.074 0.000 1.039 126 T CA 1.681 63.797 62.100 0.027 0.000 1.142 126 T CB -0.805 68.165 68.868 0.170 0.000 0.866 126 T HN 0.489 nan 8.240 nan 0.000 0.444 127 E N 0.896 121.072 120.200 -0.039 0.000 2.110 127 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 127 E C 2.202 178.754 176.600 -0.081 0.000 0.988 127 E CA 1.293 57.666 56.400 -0.045 0.000 0.804 127 E CB -0.340 29.347 29.700 -0.022 0.000 0.745 127 E HN 0.583 nan 8.360 nan 0.000 0.458 128 I N 0.837 121.331 120.570 -0.126 0.000 2.286 128 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 128 I C 2.532 178.538 176.117 -0.184 0.000 1.104 128 I CA 0.703 61.922 61.300 -0.135 0.000 1.397 128 I CB -0.293 37.633 38.000 -0.122 0.000 1.072 128 I HN 0.079 nan 8.210 nan 0.000 0.417 129 A N 1.002 123.630 122.820 -0.321 0.000 1.902 129 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 129 A C 2.455 179.961 177.584 -0.131 0.000 1.181 129 A CA 1.792 53.662 52.037 -0.278 0.000 0.623 129 A CB -0.668 18.096 19.000 -0.394 0.000 0.818 129 A HN 0.345 nan 8.150 nan 0.000 0.443 130 R N -0.086 120.353 120.500 -0.102 0.000 2.083 130 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 130 R C 2.021 178.293 176.300 -0.047 0.000 1.137 130 R CA 1.907 57.976 56.100 -0.052 0.000 0.951 130 R CB -0.326 29.953 30.300 -0.035 0.000 0.851 130 R HN 0.684 nan 8.270 nan 0.000 0.434 131 E N -0.133 120.035 120.200 -0.054 0.000 2.110 131 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 131 E C 1.543 178.116 176.600 -0.044 0.000 0.988 131 E CA 0.927 57.301 56.400 -0.043 0.000 0.804 131 E CB 0.085 29.761 29.700 -0.041 0.000 0.745 131 E HN 0.326 nan 8.360 nan 0.000 0.458 132 E N -0.467 119.699 120.200 -0.056 0.000 2.502 132 E HA 0.018 4.368 4.350 -0.001 0.000 0.194 132 E C 0.980 177.553 176.600 -0.045 0.000 1.062 132 E CA 0.568 56.937 56.400 -0.052 0.000 0.867 132 E CB 0.515 30.180 29.700 -0.057 0.000 0.888 132 E HN 0.376 nan 8.360 nan 0.000 0.510 133 G N 1.453 110.230 108.800 -0.039 0.000 2.176 133 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.252 133 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.252 133 G C 0.158 175.048 174.900 -0.016 0.000 1.024 133 G CA 0.012 45.097 45.100 -0.025 0.000 0.755 133 G HN 0.181 nan 8.290 nan 0.000 0.507 134 I N 0.298 120.854 120.570 -0.023 0.000 2.377 134 I HA 0.349 4.519 4.170 -0.001 0.000 0.293 134 I C 0.729 176.847 176.117 0.003 0.000 0.987 134 I CA -0.774 60.524 61.300 -0.003 0.000 1.185 134 I CB 1.565 39.563 38.000 -0.003 0.000 1.341 134 I HN 0.041 nan 8.210 nan 0.000 0.455 135 K N 3.371 123.789 120.400 0.030 0.000 2.154 135 K HA 0.343 4.663 4.320 -0.001 0.000 0.264 135 K C 0.194 176.816 176.600 0.037 0.000 1.008 135 K CA -0.386 55.925 56.287 0.040 0.000 0.937 135 K CB 0.961 33.498 32.500 0.062 0.000 1.002 135 K HN 0.681 nan 8.250 nan 0.000 0.469 136 T N -1.842 112.747 114.554 0.059 0.000 2.867 136 T HA 0.453 4.803 4.350 -0.001 0.000 0.282 136 T C -0.264 174.417 174.700 -0.031 0.000 1.000 136 T CA -0.888 61.248 62.100 0.060 0.000 1.042 136 T CB 1.083 70.117 68.868 0.277 0.000 0.973 136 T HN 0.139 nan 8.240 nan 0.000 0.465 137 V N 3.633 123.413 119.914 -0.224 0.000 2.443 137 V HA 0.503 4.623 4.120 -0.001 0.000 0.293 137 V C -1.027 174.855 176.094 -0.353 0.000 1.021 137 V CA -0.817 61.255 62.300 -0.380 0.000 0.848 137 V CB 0.694 32.136 31.823 -0.636 0.000 0.998 137 V HN 0.876 nan 8.190 nan 0.000 0.424 138 F N 4.105 124.002 119.950 -0.088 0.000 2.458 138 F HA 0.646 5.172 4.527 -0.001 0.000 0.330 138 F C 0.066 175.886 175.800 0.032 0.000 1.082 138 F CA -0.631 57.358 58.000 -0.018 0.000 0.995 138 F CB 1.840 40.838 39.000 -0.004 0.000 1.170 138 F HN 0.335 nan 8.300 nan 0.000 0.478 139 L N 2.514 123.846 121.223 0.180 0.000 2.334 139 L HA 0.905 5.244 4.340 -0.001 0.000 0.275 139 L C -0.990 175.930 176.870 0.084 0.000 1.036 139 L CA -0.406 54.501 54.840 0.110 0.000 0.807 139 L CB 1.325 43.404 42.059 0.033 0.000 1.231 139 L HN 0.744 nan 8.230 nan 0.000 0.438 140 A N 3.548 126.390 122.820 0.038 0.000 2.486 140 A HA 0.884 5.203 4.320 -0.001 0.000 0.300 140 A C -1.151 176.437 177.584 0.007 0.000 1.048 140 A CA -0.104 51.953 52.037 0.034 0.000 0.696 140 A CB 1.655 20.690 19.000 0.059 0.000 1.278 140 A HN 0.986 nan 8.150 nan 0.000 0.405 141 A N 1.866 124.690 122.820 0.007 0.000 2.347 141 A HA 0.900 5.220 4.320 -0.001 0.000 0.301 141 A C -2.209 175.375 177.584 0.000 0.000 1.163 141 A CA -1.849 50.190 52.037 0.003 0.000 0.860 141 A CB 0.356 19.359 19.000 0.006 0.000 1.367 141 A HN 0.429 nan 8.150 nan 0.000 0.461 142 P HA -0.141 nan 4.420 nan 0.000 0.220 142 P C 0.626 177.919 177.300 -0.012 0.000 1.144 142 P CA 1.521 64.584 63.100 -0.062 0.000 0.800 142 P CB 0.012 31.623 31.700 -0.149 0.000 0.772 143 N N -1.941 116.773 118.700 0.023 0.000 2.314 143 N HA -0.002 4.737 4.740 -0.001 0.000 0.200 143 N C -0.454 175.063 175.510 0.011 0.000 1.135 143 N CA 0.340 53.403 53.050 0.021 0.000 0.835 143 N CB -0.824 37.681 38.487 0.031 0.000 0.989 143 N HN -0.066 nan 8.380 nan 0.000 0.478 144 T N 4.103 118.662 114.554 0.009 0.000 2.749 144 T HA 0.282 4.632 4.350 -0.001 0.000 0.295 144 T C -2.375 172.330 174.700 0.008 0.000 0.936 144 T CA -0.944 61.162 62.100 0.010 0.000 1.060 144 T CB 1.717 70.594 68.868 0.017 0.000 0.904 144 T HN 0.245 nan 8.240 nan 0.000 0.500 145 P HA 0.312 nan 4.420 nan 0.000 0.281 145 P C 0.151 177.454 177.300 0.005 0.000 1.249 145 P CA -0.463 62.639 63.100 0.004 0.000 0.810 145 P CB 1.082 32.783 31.700 0.002 0.000 1.008 146 D N 1.450 121.854 120.400 0.006 0.000 2.170 146 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 146 D C 1.543 177.845 176.300 0.003 0.000 1.004 146 D CA 1.824 55.829 54.000 0.008 0.000 0.860 146 D CB -0.270 40.534 40.800 0.007 0.000 0.931 146 D HN 0.486 nan 8.370 nan 0.000 0.448 147 E N -0.009 120.191 120.200 -0.000 0.000 2.085 147 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 147 E C 2.049 178.643 176.600 -0.010 0.000 0.994 147 E CA 0.766 57.163 56.400 -0.005 0.000 0.801 147 E CB -0.155 29.541 29.700 -0.005 0.000 0.743 147 E HN 0.209 nan 8.360 nan 0.000 0.453 148 R N 0.129 120.624 120.500 -0.009 0.000 2.148 148 R HA 0.033 4.373 4.340 -0.001 0.000 0.223 148 R C 2.137 178.427 176.300 -0.016 0.000 1.088 148 R CA 0.466 56.557 56.100 -0.015 0.000 0.985 148 R CB -0.126 30.169 30.300 -0.009 0.000 0.880 148 R HN 0.210 nan 8.270 nan 0.000 0.451 149 L N 0.721 121.944 121.223 -0.001 0.000 2.046 149 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 149 L C 2.470 179.338 176.870 -0.004 0.000 1.077 149 L CA 1.320 56.165 54.840 0.009 0.000 0.747 149 L CB -0.372 41.700 42.059 0.023 0.000 0.896 149 L HN 0.087 nan 8.230 nan 0.000 0.432 150 K N 0.248 120.643 120.400 -0.009 0.000 2.026 150 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 150 K C 1.803 178.379 176.600 -0.039 0.000 1.048 150 K CA 1.650 57.928 56.287 -0.015 0.000 0.929 150 K CB -0.565 31.928 32.500 -0.012 0.000 0.713 150 K HN 0.043 nan 8.250 nan 0.000 0.439 151 V N 1.082 120.965 119.914 -0.051 0.000 2.407 151 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 151 V C 2.285 178.292 176.094 -0.145 0.000 1.055 151 V CA 1.873 64.122 62.300 -0.084 0.000 1.049 151 V CB -0.397 31.379 31.823 -0.078 0.000 0.662 151 V HN 0.299 nan 8.190 nan 0.000 0.455 152 I N 0.234 120.724 120.570 -0.133 0.000 2.252 152 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 152 I C 2.349 178.379 176.117 -0.144 0.000 1.102 152 I CA 2.005 63.188 61.300 -0.195 0.000 1.385 152 I CB -0.404 37.558 38.000 -0.063 0.000 1.064 152 I HN 0.359 nan 8.210 nan 0.000 0.414 153 D N 1.059 121.427 120.400 -0.055 0.000 2.117 153 D HA -0.218 4.422 4.640 -0.001 0.000 0.197 153 D C 1.693 177.973 176.300 -0.033 0.000 0.987 153 D CA 1.354 55.346 54.000 -0.013 0.000 0.829 153 D CB -0.023 40.782 40.800 0.009 0.000 0.961 153 D HN 0.196 nan 8.370 nan 0.000 0.460 154 D N -0.736 119.629 120.400 -0.058 0.000 2.264 154 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 154 D C 1.777 178.033 176.300 -0.073 0.000 0.966 154 D CA 0.658 54.626 54.000 -0.054 0.000 0.864 154 D CB -0.070 40.699 40.800 -0.052 0.000 0.933 154 D HN 0.432 nan 8.370 nan 0.000 0.499 155 M N -0.372 119.141 119.600 -0.145 0.000 2.492 155 M HA 0.028 4.507 4.480 -0.001 0.000 0.255 155 M C 0.443 176.715 176.300 -0.046 0.000 1.139 155 M CA 0.377 55.576 55.300 -0.168 0.000 1.096 155 M CB 0.508 32.847 32.600 -0.436 0.000 1.360 155 M HN -0.292 nan 8.290 nan 0.000 0.480 156 T N 1.361 115.910 114.554 -0.008 0.000 2.814 156 T HA 0.112 4.461 4.350 -0.001 0.000 0.297 156 T C 1.263 176.027 174.700 0.107 0.000 0.956 156 T CA 0.178 62.369 62.100 0.151 0.000 1.123 156 T CB 0.884 69.845 68.868 0.156 0.000 0.902 156 T HN 0.402 nan 8.240 nan 0.000 0.528 157 T N -0.132 114.495 114.554 0.121 0.000 2.985 157 T HA 0.279 4.629 4.350 -0.001 0.000 0.254 157 T C 1.769 176.517 174.700 0.080 0.000 1.021 157 T CA 0.240 62.388 62.100 0.080 0.000 0.957 157 T CB 0.306 69.213 68.868 0.066 0.000 1.047 157 T HN 0.548 nan 8.240 nan 0.000 0.511 158 G N 1.525 110.375 108.800 0.083 0.000 2.765 158 G HA2 0.530 4.490 3.960 -0.001 0.000 0.218 158 G HA3 0.530 4.490 3.960 -0.001 0.000 0.218 158 G C 0.035 175.079 174.900 0.240 0.000 1.271 158 G CA 0.162 45.331 45.100 0.115 0.000 0.865 158 G HN 0.722 nan 8.290 nan 0.000 0.604 159 F N -2.042 117.969 119.950 0.101 0.000 2.765 159 F HA 0.584 5.110 4.527 -0.001 0.000 0.313 159 F C -1.350 174.560 175.800 0.183 0.000 1.136 159 F CA -1.668 56.395 58.000 0.105 0.000 0.952 159 F CB 0.873 39.930 39.000 0.096 0.000 1.268 159 F HN 0.082 nan 8.300 nan 0.000 0.441 160 V N 2.775 122.907 119.914 0.363 0.000 2.498 160 V HA 0.190 4.310 4.120 -0.001 0.000 0.279 160 V C -0.975 175.405 176.094 0.478 0.000 1.048 160 V CA -0.321 62.157 62.300 0.298 0.000 0.967 160 V CB 0.969 32.930 31.823 0.231 0.000 0.988 160 V HN 0.718 nan 8.190 nan 0.000 0.473 161 Y N 6.148 126.559 120.300 0.184 0.000 2.417 161 Y HA 0.549 5.098 4.550 -0.001 0.000 0.336 161 Y C -0.350 175.636 175.900 0.142 0.000 0.961 161 Y CA -1.478 56.746 58.100 0.207 0.000 1.215 161 Y CB 0.842 39.378 38.460 0.127 0.000 1.120 161 Y HN 0.498 nan 8.280 nan 0.000 0.499 162 L N 7.659 128.916 121.223 0.057 0.000 2.276 162 L HA 0.612 4.952 4.340 -0.001 0.000 0.286 162 L C -0.066 176.735 176.870 -0.116 0.000 1.061 162 L CA -0.991 53.853 54.840 0.006 0.000 0.807 162 L CB 0.819 42.974 42.059 0.160 0.000 1.177 162 L HN 0.452 nan 8.230 nan 0.000 0.429 163 V N 0.084 119.960 119.914 -0.064 0.000 3.113 163 V HA 0.825 4.944 4.120 -0.001 0.000 0.316 163 V C -0.368 175.773 176.094 0.079 0.000 1.125 163 V CA -0.648 61.632 62.300 -0.034 0.000 1.026 163 V CB 2.009 33.667 31.823 -0.275 0.000 1.080 163 V HN 0.719 nan 8.190 nan 0.000 0.444 164 S N 0.557 116.289 115.700 0.054 0.000 2.706 164 S HA 0.488 4.958 4.470 -0.001 0.000 0.270 164 S C 0.029 174.664 174.600 0.058 0.000 1.163 164 S CA -0.612 57.573 58.200 -0.026 0.000 1.042 164 S CB 1.096 64.069 63.200 -0.379 0.000 1.079 164 S HN 0.831 nan 8.310 nan 0.000 0.474 165 L N 4.270 125.538 121.223 0.075 0.000 2.478 165 L HA 0.048 4.388 4.340 -0.001 0.000 0.223 165 L C 1.207 178.044 176.870 -0.054 0.000 1.140 165 L CA 0.691 55.513 54.840 -0.030 0.000 0.842 165 L CB -0.339 41.656 42.059 -0.106 0.000 0.953 165 L HN 0.752 nan 8.230 nan 0.000 0.452 166 Y N 0.358 120.587 120.300 -0.120 0.000 2.165 166 Y HA -0.112 4.438 4.550 -0.001 0.000 0.286 166 Y C 1.990 177.833 175.900 -0.096 0.000 1.155 166 Y CA 0.913 58.946 58.100 -0.113 0.000 1.164 166 Y CB -0.957 37.413 38.460 -0.149 0.000 0.978 166 Y HN 0.275 nan 8.280 nan 0.000 0.513 167 G N -0.528 108.309 108.800 0.062 0.000 2.498 167 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.245 167 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.245 167 G C -0.098 174.794 174.900 -0.013 0.000 1.204 167 G CA -0.055 45.051 45.100 0.009 0.000 0.933 167 G HN 0.582 nan 8.290 nan 0.000 0.574 168 T N -2.083 112.470 114.554 -0.003 0.000 2.926 168 T HA 0.802 5.152 4.350 -0.001 0.000 0.289 168 T C 0.680 175.397 174.700 0.028 0.000 1.054 168 T CA 0.662 62.761 62.100 -0.002 0.000 1.015 168 T CB 1.511 70.394 68.868 0.026 0.000 1.167 168 T HN 1.989 nan 8.240 nan 0.000 0.526 174 E N 1.047 121.347 120.200 0.166 0.000 2.390 174 E HA 0.350 4.700 4.350 -0.001 0.000 0.277 174 E C -0.824 175.798 176.600 0.038 0.000 0.939 174 E CA -0.907 55.596 56.400 0.171 0.000 0.769 174 E CB 1.877 31.658 29.700 0.135 0.000 1.251 174 E HN 0.241 nan 8.360 nan 0.000 0.450 175 I N 3.434 123.993 120.570 -0.018 0.000 2.556 175 I HA 0.116 4.286 4.170 -0.001 0.000 0.284 175 I C -1.844 174.200 176.117 -0.122 0.000 1.114 175 I CA -2.078 59.097 61.300 -0.207 0.000 1.418 175 I CB -0.538 37.209 38.000 -0.421 0.000 1.394 175 I HN 0.260 nan 8.210 nan 0.000 0.552 176 P HA 0.087 nan 4.420 nan 0.000 0.271 176 P C 0.427 177.618 177.300 -0.180 0.000 1.216 176 P CA -0.409 62.577 63.100 -0.190 0.000 0.771 176 P CB 0.907 32.433 31.700 -0.291 0.000 0.864 177 K N 1.281 121.656 120.400 -0.042 0.000 2.127 177 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 177 K C 1.902 178.445 176.600 -0.095 0.000 1.047 177 K CA 1.804 58.108 56.287 0.029 0.000 0.927 177 K CB -1.197 31.300 32.500 -0.005 0.000 0.716 177 K HN 0.511 nan 8.250 nan 0.000 0.450 178 T N 0.591 114.980 114.554 -0.275 0.000 2.833 178 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 178 T C 1.836 176.277 174.700 -0.432 0.000 1.054 178 T CA 1.431 63.311 62.100 -0.367 0.000 1.135 178 T CB -0.072 68.439 68.868 -0.596 0.000 0.869 178 T HN 0.328 nan 8.240 nan 0.000 0.466 179 A N -0.620 121.828 122.820 -0.621 0.000 1.897 179 A HA 0.065 4.384 4.320 -0.001 0.000 0.215 179 A C 2.048 179.329 177.584 -0.505 0.000 1.181 179 A CA 1.219 52.705 52.037 -0.918 0.000 0.620 179 A CB -1.051 17.036 19.000 -1.522 0.000 0.821 179 A HN 0.690 nan 8.150 nan 0.000 0.443 180 Y N -0.199 119.965 120.300 -0.228 0.000 2.224 180 Y HA -0.241 4.308 4.550 -0.001 0.000 0.289 180 Y C 2.335 178.220 175.900 -0.025 0.000 1.146 180 Y CA 1.526 59.605 58.100 -0.035 0.000 1.182 180 Y CB -0.152 38.287 38.460 -0.035 0.000 0.983 180 Y HN 0.565 nan 8.280 nan 0.000 0.524 181 D N -0.083 120.358 120.400 0.068 0.000 2.144 181 D HA -0.186 4.453 4.640 -0.001 0.000 0.200 181 D C 2.031 178.345 176.300 0.024 0.000 0.978 181 D CA 0.805 54.822 54.000 0.030 0.000 0.833 181 D CB -0.175 40.611 40.800 -0.023 0.000 0.961 181 D HN 0.198 nan 8.370 nan 0.000 0.470 182 L N 0.173 121.385 121.223 -0.019 0.000 2.083 182 L HA -0.031 4.308 4.340 -0.001 0.000 0.209 182 L C 1.981 178.916 176.870 0.109 0.000 1.083 182 L CA 1.408 56.260 54.840 0.020 0.000 0.752 182 L CB -0.868 41.175 42.059 -0.026 0.000 0.899 182 L HN 0.277 nan 8.230 nan 0.000 0.433 183 L N -0.227 121.103 121.223 0.179 0.000 2.027 183 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 183 L C 2.719 179.674 176.870 0.141 0.000 1.074 183 L CA 1.985 56.950 54.840 0.207 0.000 0.745 183 L CB -0.812 41.418 42.059 0.285 0.000 0.898 183 L HN 0.355 nan 8.230 nan 0.000 0.433 184 R N -0.598 119.980 120.500 0.130 0.000 2.083 184 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 184 R C 2.477 178.817 176.300 0.067 0.000 1.137 184 R CA 1.844 57.999 56.100 0.092 0.000 0.951 184 R CB -0.199 30.148 30.300 0.077 0.000 0.851 184 R HN 0.351 nan 8.270 nan 0.000 0.434 185 R N -0.429 120.106 120.500 0.059 0.000 2.120 185 R HA -0.065 4.275 4.340 -0.001 0.000 0.234 185 R C 2.257 178.588 176.300 0.052 0.000 1.123 185 R CA 1.180 57.307 56.100 0.045 0.000 0.975 185 R CB -0.220 30.101 30.300 0.033 0.000 0.866 185 R HN 0.284 nan 8.270 nan 0.000 0.446 186 A N 1.280 124.142 122.820 0.070 0.000 1.897 186 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 186 A C 1.706 179.332 177.584 0.071 0.000 1.181 186 A CA 1.117 53.199 52.037 0.076 0.000 0.620 186 A CB -0.041 19.019 19.000 0.101 0.000 0.821 186 A HN 0.008 nan 8.150 nan 0.000 0.443 187 K N -0.404 120.040 120.400 0.073 0.000 2.439 187 K HA 0.004 4.323 4.320 -0.001 0.000 0.197 187 K C 1.728 178.358 176.600 0.048 0.000 1.041 187 K CA 0.855 57.181 56.287 0.064 0.000 0.970 187 K CB -0.215 32.326 32.500 0.067 0.000 0.773 187 K HN 0.546 nan 8.250 nan 0.000 0.479 188 R N 0.102 120.629 120.500 0.044 0.000 2.280 188 R HA 0.222 4.561 4.340 -0.001 0.000 0.195 188 R C 1.517 177.834 176.300 0.029 0.000 0.935 188 R CA 0.358 56.478 56.100 0.033 0.000 1.033 188 R CB 0.345 30.663 30.300 0.030 0.000 0.964 188 R HN 0.076 nan 8.270 nan 0.000 0.489 189 I N -1.372 119.218 120.570 0.033 0.000 4.338 189 I HA 0.122 4.292 4.170 -0.001 0.000 0.315 189 I C 0.086 176.221 176.117 0.029 0.000 1.262 189 I CA -0.321 60.995 61.300 0.027 0.000 1.298 189 I CB 0.790 38.805 38.000 0.024 0.000 1.257 189 I HN -0.032 nan 8.210 nan 0.000 0.444 190 C N 2.244 121.568 119.300 0.040 0.000 2.585 190 C HA 0.167 4.627 4.460 -0.001 0.000 0.406 190 C C 1.964 176.978 174.990 0.040 0.000 1.312 190 C CA -0.140 58.905 59.018 0.046 0.000 1.924 190 C CB 0.185 27.967 27.740 0.069 0.000 2.578 190 C HN 0.395 nan 8.230 nan 0.000 0.580 191 R N 1.296 121.816 120.500 0.033 0.000 2.156 191 R HA 0.045 4.385 4.340 -0.001 0.000 0.207 191 R C 0.745 177.063 176.300 0.030 0.000 1.040 191 R CA 0.280 56.396 56.100 0.026 0.000 1.013 191 R CB -0.011 30.299 30.300 0.017 0.000 0.931 191 R HN 0.703 nan 8.270 nan 0.000 0.465 192 N N 1.893 120.621 118.700 0.046 0.000 2.415 192 N HA 0.008 4.748 4.740 -0.001 0.000 0.248 192 N C -0.318 175.232 175.510 0.066 0.000 1.271 192 N CA 0.472 53.558 53.050 0.060 0.000 0.913 192 N CB 0.701 39.246 38.487 0.097 0.000 1.129 192 N HN 0.030 nan 8.380 nan 0.000 0.444 193 K N 0.322 120.747 120.400 0.041 0.000 2.168 193 K HA 0.255 4.575 4.320 -0.001 0.000 0.258 193 K C -0.196 176.505 176.600 0.169 0.000 1.010 193 K CA -0.457 55.838 56.287 0.014 0.000 0.929 193 K CB 0.856 33.219 32.500 -0.229 0.000 0.998 193 K HN 0.359 nan 8.250 nan 0.000 0.479 194 V N -1.592 118.442 119.914 0.199 0.000 2.680 194 V HA 0.830 4.950 4.120 -0.001 0.000 0.309 194 V C -0.781 175.507 176.094 0.323 0.000 1.052 194 V CA -0.799 61.681 62.300 0.300 0.000 0.908 194 V CB 1.566 33.509 31.823 0.201 0.000 1.001 194 V HN 0.833 nan 8.190 nan 0.000 0.431 195 A N 3.905 126.959 122.820 0.390 0.000 2.337 195 A HA 0.977 5.296 4.320 -0.001 0.000 0.331 195 A C -0.282 177.397 177.584 0.158 0.000 1.137 195 A CA -0.229 51.915 52.037 0.179 0.000 0.807 195 A CB 1.904 20.923 19.000 0.031 0.000 1.250 195 A HN 2.309 nan 8.150 nan 0.000 0.468 196 V N -1.040 118.823 119.914 -0.086 0.000 2.588 196 V HA 0.891 5.011 4.120 -0.001 0.000 0.304 196 V C 0.053 175.971 176.094 -0.294 0.000 1.042 196 V CA 0.023 62.052 62.300 -0.452 0.000 0.877 196 V CB 1.463 32.632 31.823 -1.090 0.000 0.996 196 V HN 1.446 nan 8.190 nan 0.000 0.425 197 G N 3.087 111.737 108.800 -0.250 0.000 3.678 197 G HA2 0.554 4.514 3.960 -0.001 0.000 0.344 197 G HA3 0.554 4.514 3.960 -0.001 0.000 0.344 197 G C -0.362 174.619 174.900 0.135 0.000 1.450 197 G CA -0.270 44.831 45.100 0.002 0.000 1.078 197 G HN 0.779 nan 8.290 nan 0.000 0.474 198 F N 1.185 121.078 119.950 -0.095 0.000 2.653 198 F HA 0.250 4.777 4.527 -0.001 0.000 0.304 198 F C 1.668 177.386 175.800 -0.136 0.000 1.092 198 F CA -0.205 57.707 58.000 -0.147 0.000 1.279 198 F CB 1.145 40.010 39.000 -0.224 0.000 1.044 198 F HN 0.583 nan 8.300 nan 0.000 0.564 199 G N 2.293 111.144 108.800 0.084 0.000 2.291 199 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.271 199 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.271 199 G C -0.138 174.773 174.900 0.019 0.000 1.099 199 G CA 0.019 45.139 45.100 0.034 0.000 0.919 199 G HN 0.330 nan 8.290 nan 0.000 0.496 200 V N -1.428 118.511 119.914 0.042 0.000 2.843 200 V HA 0.802 4.921 4.120 -0.001 0.000 0.305 200 V C 0.957 177.177 176.094 0.210 0.000 1.065 200 V CA 1.153 63.538 62.300 0.141 0.000 1.116 200 V CB 1.632 33.534 31.823 0.132 0.000 0.968 200 V HN 1.651 nan 8.190 nan 0.000 0.487 201 S N 1.235 117.161 115.700 0.376 0.000 2.800 201 S HA 0.399 4.868 4.470 -0.001 0.000 0.266 201 S C 0.034 174.654 174.600 0.033 0.000 1.029 201 S CA -0.580 57.714 58.200 0.157 0.000 1.302 201 S CB -0.103 63.179 63.200 0.137 0.000 1.212 201 S HN 0.839 nan 8.310 nan 0.000 0.683 202 K N 0.654 121.007 120.400 -0.079 0.000 2.435 202 K HA 0.545 4.865 4.320 -0.001 0.000 0.251 202 K C 0.237 176.731 176.600 -0.176 0.000 0.954 202 K CA -1.033 55.093 56.287 -0.269 0.000 0.820 202 K CB 1.599 33.745 32.500 -0.589 0.000 1.292 202 K HN -0.060 nan 8.250 nan 0.000 0.436 203 R N 2.263 122.695 120.500 -0.113 0.000 2.091 203 R HA -0.191 4.148 4.340 -0.001 0.000 0.238 203 R C 1.570 177.849 176.300 -0.034 0.000 1.136 203 R CA 2.433 58.500 56.100 -0.055 0.000 0.959 203 R CB -0.226 30.047 30.300 -0.045 0.000 0.856 203 R HN 0.834 nan 8.270 nan 0.000 0.437 204 E N -1.358 118.797 120.200 -0.076 0.000 2.265 204 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 204 E C 1.436 178.097 176.600 0.101 0.000 0.996 204 E CA 1.398 57.793 56.400 -0.009 0.000 0.832 204 E CB -0.451 29.233 29.700 -0.027 0.000 0.756 204 E HN 0.677 nan 8.360 nan 0.000 0.491 205 H N 0.427 119.531 119.070 0.056 0.000 2.326 205 H HA -0.061 4.495 4.556 -0.001 0.000 0.301 205 H C 2.319 177.683 175.328 0.060 0.000 1.081 205 H CA 1.280 57.371 56.048 0.072 0.000 1.334 205 H CB 0.307 30.098 29.762 0.050 0.000 1.385 205 H HN 0.011 nan 8.280 nan 0.000 0.504 206 V N 0.491 120.504 119.914 0.163 0.000 2.261 206 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 206 V C 2.487 178.627 176.094 0.075 0.000 1.047 206 V CA 1.526 63.876 62.300 0.082 0.000 1.015 206 V CB -0.509 31.338 31.823 0.040 0.000 0.642 206 V HN 0.240 nan 8.190 nan 0.000 0.446 207 V N -0.241 119.715 119.914 0.071 0.000 2.287 207 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 207 V C 2.701 178.847 176.094 0.086 0.000 1.053 207 V CA 2.531 64.868 62.300 0.062 0.000 1.027 207 V CB -0.830 31.021 31.823 0.046 0.000 0.646 207 V HN 0.615 nan 8.190 nan 0.000 0.447 208 S N -0.474 115.302 115.700 0.127 0.000 2.353 208 S HA -0.165 4.304 4.470 -0.001 0.000 0.222 208 S C 1.939 176.658 174.600 0.199 0.000 1.035 208 S CA 1.874 60.174 58.200 0.167 0.000 1.025 208 S CB -0.374 62.978 63.200 0.253 0.000 0.902 208 S HN 0.490 nan 8.310 nan 0.000 0.440 209 L N 0.937 122.281 121.223 0.201 0.000 2.083 209 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 209 L C 2.432 179.361 176.870 0.099 0.000 1.083 209 L CA 0.968 55.905 54.840 0.163 0.000 0.752 209 L CB -0.464 41.630 42.059 0.058 0.000 0.899 209 L HN 0.353 nan 8.230 nan 0.000 0.433 210 L N -0.236 121.031 121.223 0.073 0.000 2.056 210 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 210 L C 2.707 179.615 176.870 0.063 0.000 1.078 210 L CA 1.216 56.089 54.840 0.055 0.000 0.749 210 L CB -0.477 41.607 42.059 0.042 0.000 0.901 210 L HN 0.269 nan 8.230 nan 0.000 0.433 211 K N 0.221 120.663 120.400 0.069 0.000 2.097 211 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 211 K C 1.556 178.194 176.600 0.063 0.000 1.049 211 K CA 1.207 57.529 56.287 0.058 0.000 0.933 211 K CB 0.156 32.687 32.500 0.051 0.000 0.717 211 K HN 0.186 nan 8.250 nan 0.000 0.442 212 E N -0.665 119.591 120.200 0.094 0.000 2.511 212 E HA 0.005 4.354 4.350 -0.001 0.000 0.196 212 E C 0.985 177.644 176.600 0.099 0.000 1.066 212 E CA 0.833 57.295 56.400 0.104 0.000 0.871 212 E CB 0.713 30.521 29.700 0.180 0.000 0.863 212 E HN 0.642 nan 8.360 nan 0.000 0.520 213 G N 0.502 109.352 108.800 0.083 0.000 2.211 213 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.201 213 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.201 213 G C 0.499 175.444 174.900 0.074 0.000 0.997 213 G CA -0.129 45.015 45.100 0.074 0.000 0.652 213 G HN 0.450 nan 8.290 nan 0.000 0.500 214 A N 0.434 123.294 122.820 0.067 0.000 2.491 214 A HA 0.590 4.910 4.320 -0.001 0.000 0.261 214 A C 1.133 178.759 177.584 0.069 0.000 1.101 214 A CA 0.989 53.053 52.037 0.045 0.000 0.772 214 A CB -0.020 18.965 19.000 -0.025 0.000 1.043 214 A HN 0.411 nan 8.150 nan 0.000 0.501 215 N N 1.728 120.500 118.700 0.120 0.000 2.188 215 N HA 0.108 4.848 4.740 -0.001 0.000 0.184 215 N C 0.828 176.497 175.510 0.264 0.000 1.018 215 N CA 1.554 54.716 53.050 0.186 0.000 0.858 215 N CB 0.108 38.705 38.487 0.183 0.000 0.989 215 N HN 0.761 nan 8.380 nan 0.000 0.426 216 G N -0.954 107.944 108.800 0.163 0.000 2.620 216 G HA2 0.582 4.541 3.960 -0.001 0.000 0.301 216 G HA3 0.582 4.541 3.960 -0.001 0.000 0.301 216 G C -1.588 173.171 174.900 -0.234 0.000 1.347 216 G CA -0.374 44.584 45.100 -0.236 0.000 0.971 216 G HN -0.077 nan 8.290 nan 0.000 0.488 217 V N 1.621 121.388 119.914 -0.245 0.000 2.407 217 V HA 0.381 4.501 4.120 -0.001 0.000 0.291 217 V C 0.067 176.061 176.094 -0.166 0.000 1.018 217 V CA -0.692 61.504 62.300 -0.175 0.000 0.842 217 V CB 1.420 33.181 31.823 -0.104 0.000 0.996 217 V HN 0.588 nan 8.190 nan 0.000 0.426 218 V N 5.742 125.588 119.914 -0.115 0.000 2.607 218 V HA 0.393 4.513 4.120 -0.001 0.000 0.289 218 V C -0.034 176.061 176.094 0.001 0.000 1.053 218 V CA -0.258 62.012 62.300 -0.050 0.000 0.996 218 V CB 1.886 33.742 31.823 0.055 0.000 0.995 218 V HN 0.613 nan 8.190 nan 0.000 0.476 219 V N 4.384 124.313 119.914 0.024 0.000 2.380 219 V HA 0.604 4.724 4.120 -0.001 0.000 0.286 219 V C 0.655 176.813 176.094 0.106 0.000 1.015 219 V CA 0.401 62.728 62.300 0.046 0.000 0.834 219 V CB 0.825 32.659 31.823 0.019 0.000 1.009 219 V HN 0.985 nan 8.190 nan 0.000 0.428 220 G N 2.137 111.015 108.800 0.130 0.000 2.732 220 G HA2 0.011 3.971 3.960 -0.001 0.000 0.206 220 G HA3 0.011 3.971 3.960 -0.001 0.000 0.206 220 G C 1.430 176.427 174.900 0.163 0.000 1.253 220 G CA 0.963 46.205 45.100 0.238 0.000 0.796 220 G HN 0.525 nan 8.290 nan 0.000 0.616 221 S N 1.513 117.262 115.700 0.082 0.000 2.380 221 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 221 S C 2.678 177.305 174.600 0.046 0.000 1.043 221 S CA 1.678 59.910 58.200 0.053 0.000 1.038 221 S CB -0.410 62.806 63.200 0.026 0.000 0.872 221 S HN 0.606 nan 8.310 nan 0.000 0.456 222 A N 0.983 123.829 122.820 0.045 0.000 1.933 222 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 222 A C 2.093 179.682 177.584 0.009 0.000 1.175 222 A CA 1.106 53.159 52.037 0.027 0.000 0.628 222 A CB -0.539 18.479 19.000 0.029 0.000 0.814 222 A HN 0.476 nan 8.150 nan 0.000 0.444 223 L N -1.039 120.194 121.223 0.017 0.000 2.095 223 L HA -0.065 4.274 4.340 -0.001 0.000 0.204 223 L C 2.454 179.302 176.870 -0.037 0.000 1.080 223 L CA 0.644 55.471 54.840 -0.021 0.000 0.759 223 L CB -0.633 41.416 42.059 -0.016 0.000 0.914 223 L HN 0.193 nan 8.230 nan 0.000 0.439 224 V N 0.555 120.484 119.914 0.026 0.000 2.407 224 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 224 V C 2.636 178.731 176.094 0.001 0.000 1.055 224 V CA 1.906 64.226 62.300 0.034 0.000 1.049 224 V CB -0.530 31.363 31.823 0.117 0.000 0.662 224 V HN 0.446 nan 8.190 nan 0.000 0.455 225 K N 0.231 120.631 120.400 -0.000 0.000 2.020 225 K HA -0.213 4.107 4.320 -0.001 0.000 0.212 225 K C 2.087 178.661 176.600 -0.044 0.000 1.050 225 K CA 2.151 58.429 56.287 -0.015 0.000 0.929 225 K CB -0.326 32.168 32.500 -0.011 0.000 0.714 225 K HN 0.420 nan 8.250 nan 0.000 0.443 226 I N 1.060 121.594 120.570 -0.061 0.000 2.264 226 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 226 I C 2.232 178.278 176.117 -0.117 0.000 1.111 226 I CA 1.206 62.447 61.300 -0.098 0.000 1.382 226 I CB -0.226 37.725 38.000 -0.082 0.000 1.060 226 I HN 0.247 nan 8.210 nan 0.000 0.418 227 I N 0.638 121.134 120.570 -0.124 0.000 2.493 227 I HA -0.170 3.999 4.170 -0.001 0.000 0.254 227 I C 2.495 178.597 176.117 -0.025 0.000 1.160 227 I CA 1.290 62.519 61.300 -0.118 0.000 1.445 227 I CB -0.670 37.256 38.000 -0.123 0.000 1.086 227 I HN 0.262 nan 8.210 nan 0.000 0.433 228 G N 0.393 109.179 108.800 -0.023 0.000 2.511 228 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 228 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 228 G C 1.422 176.311 174.900 -0.019 0.000 1.133 228 G CA 0.232 45.331 45.100 -0.002 0.000 0.792 228 G HN 0.450 nan 8.290 nan 0.000 0.539 229 E N -0.232 119.934 120.200 -0.056 0.000 2.364 229 E HA 0.108 4.458 4.350 -0.001 0.000 0.196 229 E C 1.608 178.147 176.600 -0.102 0.000 0.990 229 E CA 0.269 56.619 56.400 -0.084 0.000 0.886 229 E CB 0.288 29.910 29.700 -0.130 0.000 0.866 229 E HN 0.123 nan 8.360 nan 0.000 0.493 230 K N 0.240 120.585 120.400 -0.092 0.000 2.412 230 K HA 0.192 4.511 4.320 -0.001 0.000 0.202 230 K C 1.055 177.687 176.600 0.054 0.000 1.102 230 K CA 0.650 56.905 56.287 -0.054 0.000 1.027 230 K CB 1.240 33.689 32.500 -0.085 0.000 0.931 230 K HN 0.178 nan 8.250 nan 0.000 0.557 231 G N 2.663 111.503 108.800 0.067 0.000 2.634 231 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.309 231 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.309 231 G C 0.812 175.865 174.900 0.255 0.000 1.265 231 G CA 0.763 45.944 45.100 0.137 0.000 0.998 231 G HN 0.326 nan 8.290 nan 0.000 0.551 232 R N 1.106 121.738 120.500 0.220 0.000 2.200 232 R HA -0.029 4.311 4.340 -0.001 0.000 0.234 232 R C 1.602 178.079 176.300 0.294 0.000 1.127 232 R CA 1.468 57.715 56.100 0.245 0.000 0.989 232 R CB -0.158 30.217 30.300 0.125 0.000 0.869 232 R HN 0.530 nan 8.270 nan 0.000 0.459 233 E N 0.140 120.487 120.200 0.246 0.000 2.437 233 E HA 0.088 4.438 4.350 -0.001 0.000 0.189 233 E C 1.213 178.020 176.600 0.345 0.000 1.054 233 E CA 0.175 56.734 56.400 0.264 0.000 0.874 233 E CB 0.482 30.320 29.700 0.229 0.000 1.011 233 E HN 0.287 nan 8.360 nan 0.000 0.474 234 A N 0.935 123.928 122.820 0.288 0.000 1.969 234 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 234 A C 2.211 179.880 177.584 0.141 0.000 1.169 234 A CA 1.611 53.741 52.037 0.156 0.000 0.635 234 A CB -0.737 18.114 19.000 -0.249 0.000 0.810 234 A HN 0.224 nan 8.150 nan 0.000 0.445 235 T N 0.837 115.512 114.554 0.203 0.000 2.572 235 T HA -0.311 4.038 4.350 -0.001 0.000 0.258 235 T C 1.654 176.399 174.700 0.075 0.000 1.154 235 T CA 2.374 64.600 62.100 0.210 0.000 1.157 235 T CB -0.552 68.491 68.868 0.292 0.000 0.856 235 T HN 0.700 nan 8.240 nan 0.000 0.443 236 E N 0.747 120.934 120.200 -0.022 0.000 2.077 236 E HA -0.012 4.337 4.350 -0.001 0.000 0.193 236 E C 1.939 178.390 176.600 -0.249 0.000 0.989 236 E CA 1.093 57.376 56.400 -0.195 0.000 0.800 236 E CB -0.664 28.800 29.700 -0.393 0.000 0.746 236 E HN 0.638 nan 8.360 nan 0.000 0.452 237 F N 0.437 120.379 119.950 -0.013 0.000 2.234 237 F HA -0.036 4.491 4.527 -0.001 0.000 0.299 237 F C 1.983 177.747 175.800 -0.060 0.000 1.087 237 F CA 0.636 58.615 58.000 -0.035 0.000 1.340 237 F CB -0.393 38.581 39.000 -0.043 0.000 1.031 237 F HN -0.055 nan 8.300 nan 0.000 0.500 238 L N 0.072 121.342 121.223 0.078 0.000 2.046 238 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 238 L C 2.360 179.222 176.870 -0.013 0.000 1.077 238 L CA 1.497 56.330 54.840 -0.012 0.000 0.747 238 L CB -0.666 41.335 42.059 -0.096 0.000 0.896 238 L HN 0.093 nan 8.230 nan 0.000 0.432 239 K N -0.206 120.204 120.400 0.017 0.000 2.026 239 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 239 K C 2.201 178.751 176.600 -0.085 0.000 1.048 239 K CA 1.020 57.325 56.287 0.030 0.000 0.929 239 K CB -0.080 32.493 32.500 0.121 0.000 0.713 239 K HN 0.119 nan 8.250 nan 0.000 0.439 240 K N 1.352 121.721 120.400 -0.052 0.000 2.026 240 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 240 K C 2.060 178.616 176.600 -0.075 0.000 1.048 240 K CA 1.333 57.586 56.287 -0.057 0.000 0.929 240 K CB -0.230 32.257 32.500 -0.021 0.000 0.713 240 K HN -0.029 nan 8.250 nan 0.000 0.439 241 K N 1.401 121.772 120.400 -0.048 0.000 2.057 241 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 241 K C 1.913 178.445 176.600 -0.113 0.000 1.049 241 K CA 1.203 57.458 56.287 -0.053 0.000 0.931 241 K CB -0.491 31.996 32.500 -0.022 0.000 0.714 241 K HN -0.089 nan 8.250 nan 0.000 0.440 242 V N 1.414 121.217 119.914 -0.185 0.000 2.515 242 V HA -0.164 3.956 4.120 -0.001 0.000 0.250 242 V C 1.966 177.830 176.094 -0.384 0.000 1.058 242 V CA 1.972 64.104 62.300 -0.280 0.000 1.064 242 V CB -0.455 31.152 31.823 -0.360 0.000 0.675 242 V HN 0.399 nan 8.190 nan 0.000 0.461 243 E N -0.112 119.839 120.200 -0.414 0.000 2.107 243 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 243 E C 2.221 178.729 176.600 -0.153 0.000 0.982 243 E CA 1.077 57.287 56.400 -0.316 0.000 0.809 243 E CB -0.069 29.500 29.700 -0.219 0.000 0.756 243 E HN 0.709 nan 8.360 nan 0.000 0.459 244 E N 1.374 121.503 120.200 -0.118 0.000 2.051 244 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 244 E C 2.076 178.636 176.600 -0.066 0.000 0.991 244 E CA 0.799 57.157 56.400 -0.071 0.000 0.799 244 E CB -0.033 29.635 29.700 -0.053 0.000 0.748 244 E HN 0.231 nan 8.360 nan 0.000 0.449 245 L N 0.593 121.770 121.223 -0.078 0.000 2.362 245 L HA -0.102 4.237 4.340 -0.001 0.000 0.219 245 L C 2.226 179.066 176.870 -0.050 0.000 1.134 245 L CA 0.462 55.268 54.840 -0.055 0.000 0.807 245 L CB -0.073 41.957 42.059 -0.049 0.000 0.927 245 L HN 0.254 nan 8.230 nan 0.000 0.447 246 L N -0.771 120.409 121.223 -0.073 0.000 2.554 246 L HA 0.223 4.563 4.340 -0.001 0.000 0.225 246 L C 1.124 177.979 176.870 -0.025 0.000 1.104 246 L CA 0.247 55.061 54.840 -0.044 0.000 0.866 246 L CB -0.112 41.914 42.059 -0.055 0.000 1.047 246 L HN 0.369 nan 8.230 nan 0.000 0.468 247 G N 2.259 111.039 108.800 -0.034 0.000 2.324 247 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.292 247 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.292 247 G C -0.083 174.811 174.900 -0.010 0.000 1.079 247 G CA 0.684 45.772 45.100 -0.020 0.000 1.026 247 G HN 0.466 nan 8.290 nan 0.000 0.506 248 I N 0.000 120.559 120.570 -0.018 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.302 61.300 0.003 0.000 1.566 248 I CB 0.000 38.016 38.000 0.027 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494