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 2dsn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRANDAPIV LLHGFTGWGR EEMFGFKYWG GVRGDIEQWL NDNGYRTYTL DATA SEQUENCE AVGPLSSNWD RACEAYAQLV GGTVDYGAAH AAKHGHARFG RTYPGLLPEL DATA SEQUENCE KRGGRIHIIA HSQGGQTARM LVSLLENGSQ EEREYAKAHN VSLSPLFEGG DATA SEQUENCE HHFVLSVTTI ATPHDGTTLV NMVDFTDRFF DLQKAVLEAA AVASNVPYTS DATA SEQUENCE QVYDFKLDQW GLRRQPGESF DHYFERLKRS PVWTSTDTAR YDLSVSGAEK DATA SEQUENCE LNQWVQASPN TYYLSFSTER TYRGALTGNH YPELGMNAFS AVVCAPFLGS DATA SEQUENCE YRNPTLGIDD RWLENDGIVN TVSMNGPKRG SSDRIVPYDG TLKKGVWNDM DATA SEQUENCE GTYNVDHLEI IGVDPNPSFD IRAFYLRLAE QLASLQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 L N 2.958 124.192 121.223 0.017 0.000 2.525 3 L HA 0.184 4.523 4.340 -0.001 0.000 0.278 3 L C 1.405 178.288 176.870 0.023 0.000 1.218 3 L CA 0.536 55.387 54.840 0.019 0.000 0.878 3 L CB 0.081 42.149 42.059 0.015 0.000 1.127 3 L HN 0.908 nan 8.230 nan 0.000 0.492 4 R N 2.514 123.032 120.500 0.030 0.000 2.489 4 R HA 0.211 4.551 4.340 -0.001 0.000 0.287 4 R C 0.368 176.687 176.300 0.032 0.000 1.053 4 R CA 0.553 56.677 56.100 0.040 0.000 1.036 4 R CB 0.698 31.024 30.300 0.045 0.000 0.966 4 R HN 0.799 nan 8.270 nan 0.000 0.432 5 A N 3.757 126.599 122.820 0.037 0.000 2.390 5 A HA 0.094 4.414 4.320 -0.001 0.000 0.225 5 A C -0.379 177.237 177.584 0.053 0.000 1.232 5 A CA 0.129 52.190 52.037 0.039 0.000 0.964 5 A CB 0.023 19.044 19.000 0.034 0.000 1.064 5 A HN 0.886 nan 8.150 nan 0.000 0.525 6 N N -1.591 117.152 118.700 0.071 0.000 2.494 6 N HA 0.440 5.179 4.740 -0.001 0.000 0.270 6 N C -1.506 174.062 175.510 0.095 0.000 1.285 6 N CA -0.601 52.499 53.050 0.084 0.000 0.812 6 N CB 1.053 39.608 38.487 0.113 0.000 1.557 6 N HN -0.191 nan 8.380 nan 0.000 0.487 7 D N -0.411 120.031 120.400 0.070 0.000 2.538 7 D HA 0.248 4.887 4.640 -0.001 0.000 0.231 7 D C -0.264 176.073 176.300 0.061 0.000 1.229 7 D CA -0.158 53.880 54.000 0.063 0.000 0.828 7 D CB 0.466 41.284 40.800 0.030 0.000 1.035 7 D HN 0.718 nan 8.370 nan 0.000 0.495 8 A N 2.599 125.453 122.820 0.057 0.000 2.488 8 A HA 0.381 4.701 4.320 -0.001 0.000 0.249 8 A C -2.026 175.616 177.584 0.098 0.000 1.083 8 A CA -0.755 51.265 52.037 -0.029 0.000 0.768 8 A CB 0.153 18.966 19.000 -0.312 0.000 1.017 8 A HN -0.034 nan 8.150 nan 0.000 0.496 9 P HA 0.327 nan 4.420 nan 0.000 0.274 9 P C -0.551 176.847 177.300 0.162 0.000 1.246 9 P CA -0.130 63.065 63.100 0.157 0.000 0.795 9 P CB 0.759 32.608 31.700 0.248 0.000 1.006 10 I N 0.379 121.036 120.570 0.146 0.000 2.428 10 I HA 0.287 4.456 4.170 -0.001 0.000 0.296 10 I C -0.029 176.114 176.117 0.043 0.000 0.985 10 I CA -0.888 60.461 61.300 0.082 0.000 1.260 10 I CB 1.616 39.608 38.000 -0.013 0.000 1.389 10 I HN -0.007 nan 8.210 nan 0.000 0.484 11 V N 6.839 126.744 119.914 -0.015 0.000 2.483 11 V HA 0.379 4.498 4.120 -0.001 0.000 0.297 11 V C -0.121 175.872 176.094 -0.169 0.000 1.027 11 V CA -0.606 61.661 62.300 -0.055 0.000 0.855 11 V CB 1.767 33.565 31.823 -0.043 0.000 0.995 11 V HN 0.454 nan 8.190 nan 0.000 0.424 12 L N 5.471 126.510 121.223 -0.307 0.000 2.326 12 L HA 0.601 4.941 4.340 -0.001 0.000 0.278 12 L C -0.654 176.111 176.870 -0.175 0.000 1.092 12 L CA -0.492 53.999 54.840 -0.582 0.000 0.810 12 L CB 1.360 42.647 42.059 -1.286 0.000 1.153 12 L HN 0.440 nan 8.230 nan 0.000 0.439 13 L N 3.499 124.778 121.223 0.093 0.000 2.441 13 L HA 0.391 4.730 4.340 -0.001 0.000 0.270 13 L C -0.169 176.899 176.870 0.330 0.000 0.973 13 L CA -0.273 54.663 54.840 0.160 0.000 0.842 13 L CB 1.147 43.226 42.059 0.034 0.000 1.239 13 L HN 0.641 nan 8.230 nan 0.000 0.406 14 H N 2.372 121.527 119.070 0.141 0.000 2.639 14 H HA 0.787 5.342 4.556 -0.001 0.000 0.373 14 H C 0.505 175.757 175.328 -0.127 0.000 1.372 14 H CA -0.037 55.839 56.048 -0.287 0.000 1.448 14 H CB 0.377 29.411 29.762 -1.214 0.000 1.544 14 H HN 0.617 nan 8.280 nan 0.000 0.615 15 G N -0.787 108.022 108.800 0.015 0.000 3.075 15 G HA2 0.175 4.134 3.960 -0.001 0.000 0.156 15 G HA3 0.175 4.134 3.960 -0.001 0.000 0.156 15 G C 0.089 175.104 174.900 0.192 0.000 1.403 15 G CA -0.377 44.734 45.100 0.018 0.000 1.033 15 G HN 0.754 nan 8.290 nan 0.000 0.589 16 F N 0.988 121.100 119.950 0.271 0.000 2.748 16 F HA 0.260 4.787 4.527 -0.000 0.000 0.299 16 F C 0.976 176.953 175.800 0.295 0.000 1.154 16 F CA 0.014 58.211 58.000 0.329 0.000 1.446 16 F CB -1.206 38.055 39.000 0.435 0.000 1.112 16 F HN 0.280 nan 8.300 nan 0.000 0.584 17 T N -1.817 112.909 114.554 0.286 0.000 2.924 17 T HA 0.845 5.195 4.350 -0.001 0.000 0.291 17 T C -0.143 174.465 174.700 -0.153 0.000 1.045 17 T CA -0.298 61.966 62.100 0.272 0.000 1.015 17 T CB 1.585 70.662 68.868 0.348 0.000 1.103 17 T HN 0.865 nan 8.240 nan 0.000 0.496 18 G N 0.572 109.148 108.800 -0.373 0.000 2.352 18 G HA2 0.442 4.401 3.960 -0.001 0.000 0.303 18 G HA3 0.442 4.401 3.960 -0.001 0.000 0.303 18 G C -1.886 172.458 174.900 -0.927 0.000 1.593 18 G CA -0.511 43.679 45.100 -1.517 0.000 0.963 18 G HN 1.406 nan 8.290 nan 0.000 0.685 19 W N -0.056 120.849 121.300 -0.658 0.000 3.066 19 W HA 0.794 5.453 4.660 -0.001 0.000 0.330 19 W C 0.393 176.827 176.519 -0.142 0.000 1.253 19 W CA -1.107 56.052 57.345 -0.310 0.000 1.187 19 W CB 0.461 29.751 29.460 -0.283 0.000 1.434 19 W HN 1.281 nan 8.180 nan 0.000 0.572 20 G N 0.830 109.735 108.800 0.175 0.000 2.634 20 G HA2 0.279 4.238 3.960 -0.001 0.000 0.255 20 G HA3 0.279 4.238 3.960 -0.001 0.000 0.255 20 G C 0.442 175.451 174.900 0.182 0.000 1.205 20 G CA -0.857 44.324 45.100 0.136 0.000 0.884 20 G HN 0.707 nan 8.290 nan 0.000 0.549 21 R N -0.377 120.189 120.500 0.110 0.000 2.152 21 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 21 R C 1.591 177.955 176.300 0.107 0.000 1.117 21 R CA 1.159 57.317 56.100 0.097 0.000 0.981 21 R CB 0.150 30.475 30.300 0.042 0.000 0.870 21 R HN 0.465 nan 8.270 nan 0.000 0.451 22 E N 0.516 120.776 120.200 0.100 0.000 2.474 22 E HA 0.039 4.388 4.350 -0.001 0.000 0.194 22 E C 0.085 176.711 176.600 0.043 0.000 1.041 22 E CA 0.379 56.823 56.400 0.072 0.000 0.874 22 E CB 0.196 29.933 29.700 0.062 0.000 0.914 22 E HN 0.441 nan 8.360 nan 0.000 0.498 23 E N 0.512 120.761 120.200 0.081 0.000 2.322 23 E HA 0.200 4.550 4.350 -0.001 0.000 0.257 23 E C 0.501 176.995 176.600 -0.177 0.000 1.155 23 E CA -0.588 55.794 56.400 -0.031 0.000 0.936 23 E CB 0.554 30.308 29.700 0.091 0.000 1.130 23 E HN -0.186 nan 8.360 nan 0.000 0.465 24 M N 0.549 119.850 119.600 -0.498 0.000 2.503 24 M HA -0.223 4.256 4.480 -0.001 0.000 0.199 24 M C -0.529 175.632 176.300 -0.233 0.000 0.466 24 M CA 0.667 55.609 55.300 -0.597 0.000 0.510 24 M CB -1.915 30.177 32.600 -0.846 0.000 1.858 24 M HN 0.725 nan 8.290 nan 0.000 0.799 25 F N -0.737 119.159 119.950 -0.089 0.000 3.084 25 F HA -0.177 4.349 4.527 -0.001 0.000 0.286 25 F C 1.412 177.229 175.800 0.029 0.000 0.855 25 F CA 2.168 60.148 58.000 -0.034 0.000 1.091 25 F CB -2.315 36.647 39.000 -0.063 0.000 1.177 25 F HN 0.661 nan 8.300 nan 0.000 0.542 26 G N -1.198 107.696 108.800 0.157 0.000 2.194 26 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.236 26 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.236 26 G C 0.198 175.216 174.900 0.197 0.000 0.987 26 G CA -0.223 44.972 45.100 0.159 0.000 0.635 26 G HN 0.689 nan 8.290 nan 0.000 0.520 27 F N 3.774 123.779 119.950 0.092 0.000 2.541 27 F HA 0.511 5.038 4.527 -0.001 0.000 0.378 27 F C 0.736 176.697 175.800 0.269 0.000 1.068 27 F CA -0.451 57.615 58.000 0.110 0.000 1.199 27 F CB 0.529 39.556 39.000 0.046 0.000 1.091 27 F HN -0.099 nan 8.300 nan 0.000 0.555 28 K N 7.223 127.454 120.400 -0.282 0.000 2.276 28 K HA -0.027 4.293 4.320 -0.001 0.000 0.283 28 K C 0.403 176.818 176.600 -0.309 0.000 1.044 28 K CA -0.248 55.934 56.287 -0.175 0.000 0.944 28 K CB 0.843 33.188 32.500 -0.258 0.000 1.012 28 K HN 0.846 nan 8.250 nan 0.000 0.472 29 Y N 1.869 121.868 120.300 -0.502 0.000 2.181 29 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 29 Y C 0.137 175.589 175.900 -0.747 0.000 1.146 29 Y CA 1.244 58.817 58.100 -0.879 0.000 1.164 29 Y CB 0.197 37.752 38.460 -1.507 0.000 0.982 29 Y HN 0.536 nan 8.280 nan 0.000 0.515 30 W N 1.489 122.585 121.300 -0.341 0.000 2.247 30 W HA 0.426 5.086 4.660 -0.001 0.000 0.394 30 W C 0.799 176.974 176.519 -0.573 0.000 0.939 30 W CA 0.704 57.781 57.345 -0.446 0.000 1.548 30 W CB 0.615 29.863 29.460 -0.354 0.000 1.610 30 W HN 0.416 nan 8.180 nan 0.000 0.336 31 G N 0.361 108.894 108.800 -0.446 0.000 3.288 31 G HA2 0.041 4.001 3.960 -0.001 0.000 0.195 31 G HA3 0.041 4.001 3.960 -0.001 0.000 0.195 31 G C 0.964 175.616 174.900 -0.414 0.000 1.093 31 G CA -0.170 44.645 45.100 -0.474 0.000 0.852 31 G HN 1.050 nan 8.290 nan 0.000 0.453 32 G N -0.141 108.293 108.800 -0.610 0.000 2.672 32 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.324 32 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.324 32 G C 1.809 176.421 174.900 -0.480 0.000 1.286 32 G CA 3.081 47.709 45.100 -0.787 0.000 1.004 32 G HN 1.998 nan 8.290 nan 0.000 0.548 33 V N -1.000 118.913 119.914 -0.002 0.000 3.380 33 V HA 0.218 4.338 4.120 -0.001 0.000 0.268 33 V C 2.459 178.602 176.094 0.081 0.000 1.168 33 V CA 2.232 64.619 62.300 0.146 0.000 1.156 33 V CB -0.235 31.710 31.823 0.203 0.000 0.785 33 V HN 0.552 nan 8.190 nan 0.000 0.487 34 R N 1.429 121.958 120.500 0.049 0.000 2.173 34 R HA 0.481 4.820 4.340 -0.001 0.000 0.208 34 R C 1.140 177.592 176.300 0.254 0.000 1.035 34 R CA 0.993 57.186 56.100 0.154 0.000 1.004 34 R CB -0.019 30.410 30.300 0.215 0.000 0.917 34 R HN 0.720 nan 8.270 nan 0.000 0.462 35 G N 0.110 108.933 108.800 0.040 0.000 2.347 35 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.224 35 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.224 35 G C -1.848 172.771 174.900 -0.468 0.000 1.318 35 G CA -0.343 44.750 45.100 -0.013 0.000 1.016 35 G HN 0.063 nan 8.290 nan 0.000 0.469 36 D N 0.541 120.459 120.400 -0.803 0.000 2.446 36 D HA 0.514 5.153 4.640 -0.001 0.000 0.251 36 D C 1.592 177.067 176.300 -1.375 0.000 1.137 36 D CA -0.608 52.902 54.000 -0.818 0.000 0.890 36 D CB 0.720 41.257 40.800 -0.437 0.000 1.071 36 D HN 0.337 nan 8.370 nan 0.000 0.528 37 I N 1.861 121.694 120.570 -1.228 0.000 2.208 37 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 37 I C 2.272 178.077 176.117 -0.520 0.000 1.097 37 I CA 0.952 61.667 61.300 -0.975 0.000 1.363 37 I CB 0.044 37.624 38.000 -0.699 0.000 1.051 37 I HN 0.502 nan 8.210 nan 0.000 0.413 38 E N 0.698 120.639 120.200 -0.432 0.000 2.085 38 E HA -0.332 4.017 4.350 -0.001 0.000 0.194 38 E C 2.179 178.648 176.600 -0.219 0.000 0.994 38 E CA 1.538 57.758 56.400 -0.301 0.000 0.801 38 E CB 0.014 29.553 29.700 -0.269 0.000 0.743 38 E HN 0.340 nan 8.360 nan 0.000 0.453 39 Q N -0.055 119.595 119.800 -0.251 0.000 2.079 39 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 39 Q C 1.675 177.701 176.000 0.043 0.000 0.974 39 Q CA 1.913 57.642 55.803 -0.122 0.000 0.840 39 Q CB -0.387 28.278 28.738 -0.123 0.000 0.898 39 Q HN 0.417 nan 8.270 nan 0.000 0.430 40 W N 0.346 121.608 121.300 -0.062 0.000 2.335 40 W HA -0.125 4.534 4.660 -0.001 0.000 0.311 40 W C 1.938 178.451 176.519 -0.011 0.000 1.213 40 W CA 0.692 58.015 57.345 -0.036 0.000 1.274 40 W CB -1.191 28.249 29.460 -0.033 0.000 1.148 40 W HN 0.222 nan 8.180 nan 0.000 0.498 41 L N 0.251 121.598 121.223 0.207 0.000 2.017 41 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 41 L C 2.332 179.279 176.870 0.128 0.000 1.073 41 L CA 1.343 56.287 54.840 0.175 0.000 0.745 41 L CB -1.084 41.015 42.059 0.066 0.000 0.894 41 L HN -0.011 nan 8.230 nan 0.000 0.432 42 N N 0.138 118.850 118.700 0.021 0.000 2.120 42 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 42 N C 1.384 176.882 175.510 -0.018 0.000 1.024 42 N CA 1.469 54.498 53.050 -0.036 0.000 0.852 42 N CB -0.322 38.107 38.487 -0.098 0.000 1.003 42 N HN 0.317 nan 8.380 nan 0.000 0.424 43 D N 0.509 120.923 120.400 0.023 0.000 2.310 43 D HA -0.037 4.602 4.640 -0.001 0.000 0.212 43 D C 0.805 177.106 176.300 0.002 0.000 0.965 43 D CA 0.622 54.633 54.000 0.018 0.000 0.879 43 D CB -0.234 40.600 40.800 0.058 0.000 0.921 43 D HN 0.261 nan 8.370 nan 0.000 0.510 44 N N -0.414 118.301 118.700 0.025 0.000 2.235 44 N HA 0.108 4.847 4.740 -0.001 0.000 0.209 44 N C 0.934 176.308 175.510 -0.226 0.000 1.122 44 N CA 0.457 53.499 53.050 -0.012 0.000 0.845 44 N CB 1.408 39.979 38.487 0.140 0.000 1.004 44 N HN 0.152 nan 8.380 nan 0.000 0.499 45 G N 0.744 109.408 108.800 -0.227 0.000 2.141 45 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 45 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 45 G C -0.631 173.974 174.900 -0.492 0.000 0.982 45 G CA -0.225 44.655 45.100 -0.367 0.000 0.662 45 G HN 0.339 nan 8.290 nan 0.000 0.527 46 Y N 0.174 120.449 120.300 -0.042 0.000 2.587 46 Y HA 0.653 5.202 4.550 -0.001 0.000 0.328 46 Y C 0.806 176.660 175.900 -0.076 0.000 0.980 46 Y CA -1.502 56.570 58.100 -0.047 0.000 1.272 46 Y CB 0.954 39.385 38.460 -0.047 0.000 1.094 46 Y HN 0.176 nan 8.280 nan 0.000 0.503 47 R N 1.804 122.319 120.500 0.025 0.000 2.480 47 R HA 0.219 4.559 4.340 -0.001 0.000 0.303 47 R C -0.726 175.510 176.300 -0.106 0.000 0.985 47 R CA 0.636 56.687 56.100 -0.081 0.000 1.051 47 R CB -0.116 30.160 30.300 -0.039 0.000 0.935 47 R HN 0.578 nan 8.270 nan 0.000 0.410 48 T N 4.391 118.769 114.554 -0.295 0.000 2.912 48 T HA 0.494 4.843 4.350 -0.001 0.000 0.299 48 T C -1.327 173.066 174.700 -0.511 0.000 1.052 48 T CA -0.463 61.477 62.100 -0.267 0.000 0.996 48 T CB 0.816 69.567 68.868 -0.195 0.000 1.070 48 T HN 0.384 nan 8.240 nan 0.000 0.465 49 Y N 0.092 120.309 120.300 -0.139 0.000 2.633 49 Y HA 0.692 5.241 4.550 -0.001 0.000 0.339 49 Y C 0.489 176.281 175.900 -0.181 0.000 1.045 49 Y CA -0.953 57.063 58.100 -0.140 0.000 1.098 49 Y CB 2.161 40.544 38.460 -0.127 0.000 1.296 49 Y HN 0.475 nan 8.280 nan 0.000 0.494 50 T N 2.699 117.267 114.554 0.024 0.000 2.848 50 T HA 0.582 4.931 4.350 -0.001 0.000 0.285 50 T C -0.814 173.882 174.700 -0.007 0.000 0.995 50 T CA -0.691 61.380 62.100 -0.048 0.000 0.970 50 T CB 0.721 69.562 68.868 -0.045 0.000 0.976 50 T HN 0.325 nan 8.240 nan 0.000 0.441 51 L N 2.137 123.354 121.223 -0.011 0.000 2.344 51 L HA 0.846 5.185 4.340 -0.001 0.000 0.272 51 L C 0.053 176.975 176.870 0.086 0.000 1.035 51 L CA -1.040 53.790 54.840 -0.016 0.000 0.807 51 L CB 1.416 43.439 42.059 -0.061 0.000 1.237 51 L HN 0.735 nan 8.230 nan 0.000 0.442 52 A N 2.757 125.638 122.820 0.102 0.000 2.411 52 A HA 0.705 5.024 4.320 -0.001 0.000 0.285 52 A C -0.720 177.033 177.584 0.282 0.000 1.129 52 A CA -0.495 51.697 52.037 0.258 0.000 0.736 52 A CB 1.316 20.415 19.000 0.166 0.000 1.186 52 A HN 0.481 nan 8.150 nan 0.000 0.445 53 V N -0.156 120.024 119.914 0.444 0.000 3.158 53 V HA 0.972 5.091 4.120 -0.001 0.000 0.315 53 V C 0.630 176.947 176.094 0.372 0.000 1.148 53 V CA -0.552 61.926 62.300 0.296 0.000 1.042 53 V CB 1.083 32.992 31.823 0.142 0.000 1.101 53 V HN 1.445 nan 8.190 nan 0.000 0.448 54 G N 1.690 110.688 108.800 0.329 0.000 2.248 54 G HA2 0.332 4.292 3.960 -0.001 0.000 0.260 54 G HA3 0.332 4.292 3.960 -0.001 0.000 0.260 54 G C -0.996 174.119 174.900 0.359 0.000 1.214 54 G CA -0.133 45.168 45.100 0.336 0.000 0.979 54 G HN 0.785 nan 8.290 nan 0.000 0.454 55 P HA -0.100 nan 4.420 nan 0.000 0.218 55 P C 1.478 179.039 177.300 0.434 0.000 1.149 55 P CA 0.928 64.245 63.100 0.362 0.000 0.817 55 P CB 0.310 32.120 31.700 0.184 0.000 0.785 56 L N -1.414 120.079 121.223 0.449 0.000 2.607 56 L HA 0.159 4.498 4.340 -0.001 0.000 0.228 56 L C 1.072 178.162 176.870 0.367 0.000 1.123 56 L CA -0.000 55.106 54.840 0.444 0.000 0.890 56 L CB -0.273 42.080 42.059 0.490 0.000 1.103 56 L HN -0.154 nan 8.230 nan 0.000 0.468 57 S N 0.424 116.344 115.700 0.366 0.000 2.600 57 S HA 0.186 4.656 4.470 -0.001 0.000 0.265 57 S C 0.655 175.442 174.600 0.312 0.000 1.325 57 S CA -0.602 57.807 58.200 0.349 0.000 1.002 57 S CB 1.197 64.599 63.200 0.338 0.000 0.921 57 S HN 0.378 nan 8.310 nan 0.000 0.554 58 S N 1.664 117.553 115.700 0.316 0.000 2.576 58 S HA 0.117 4.587 4.470 -0.001 0.000 0.272 58 S C 0.977 175.776 174.600 0.331 0.000 1.352 58 S CA -0.577 57.812 58.200 0.315 0.000 1.021 58 S CB 0.177 63.582 63.200 0.342 0.000 0.887 58 S HN 0.668 nan 8.310 nan 0.000 0.542 59 N N 0.630 119.523 118.700 0.322 0.000 2.223 59 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 59 N C 1.422 177.141 175.510 0.347 0.000 1.016 59 N CA 1.238 54.460 53.050 0.288 0.000 0.863 59 N CB -0.346 38.288 38.487 0.245 0.000 0.983 59 N HN 0.875 nan 8.380 nan 0.000 0.429 60 W N 2.825 124.274 121.300 0.249 0.000 2.354 60 W HA -0.182 4.478 4.660 -0.001 0.000 0.315 60 W C 0.991 177.640 176.519 0.216 0.000 1.206 60 W CA 1.382 58.871 57.345 0.240 0.000 1.290 60 W CB -0.448 29.130 29.460 0.196 0.000 1.152 60 W HN 0.034 nan 8.180 nan 0.000 0.489 61 D N -0.052 120.682 120.400 0.556 0.000 2.123 61 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 61 D C 2.251 178.812 176.300 0.435 0.000 0.992 61 D CA 1.851 56.175 54.000 0.539 0.000 0.833 61 D CB -0.517 40.456 40.800 0.288 0.000 0.954 61 D HN 0.218 nan 8.370 nan 0.000 0.455 62 R N 0.444 121.129 120.500 0.309 0.000 2.092 62 R HA 0.035 4.374 4.340 -0.001 0.000 0.231 62 R C 2.241 178.623 176.300 0.137 0.000 1.119 62 R CA 1.181 57.412 56.100 0.219 0.000 0.970 62 R CB -0.217 30.191 30.300 0.179 0.000 0.864 62 R HN 0.116 nan 8.270 nan 0.000 0.440 63 A N 0.416 123.296 122.820 0.101 0.000 1.898 63 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 63 A C 2.284 179.860 177.584 -0.013 0.000 1.181 63 A CA 1.277 53.326 52.037 0.020 0.000 0.620 63 A CB -0.721 18.257 19.000 -0.036 0.000 0.819 63 A HN 0.440 nan 8.150 nan 0.000 0.442 64 C N -0.567 118.706 119.300 -0.045 0.000 2.425 64 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 64 C C 2.625 177.625 174.990 0.017 0.000 1.280 64 C CA 1.133 60.101 59.018 -0.084 0.000 1.744 64 C CB -1.270 26.408 27.740 -0.102 0.000 1.989 64 C HN 0.682 nan 8.230 nan 0.000 0.491 65 E N 1.073 121.324 120.200 0.084 0.000 2.072 65 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 65 E C 2.391 178.995 176.600 0.006 0.000 0.985 65 E CA 1.264 57.734 56.400 0.116 0.000 0.801 65 E CB -0.258 29.573 29.700 0.218 0.000 0.750 65 E HN 0.653 nan 8.360 nan 0.000 0.452 66 A N 0.833 123.661 122.820 0.013 0.000 1.902 66 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 66 A C 2.042 179.611 177.584 -0.024 0.000 1.181 66 A CA 1.421 53.435 52.037 -0.039 0.000 0.623 66 A CB -0.814 18.190 19.000 0.008 0.000 0.818 66 A HN 0.401 nan 8.150 nan 0.000 0.443 67 Y N 0.689 120.950 120.300 -0.066 0.000 2.097 67 Y HA -0.180 4.369 4.550 -0.001 0.000 0.282 67 Y C 2.671 178.524 175.900 -0.078 0.000 1.152 67 Y CA 1.705 59.786 58.100 -0.033 0.000 1.136 67 Y CB -0.611 37.793 38.460 -0.093 0.000 0.975 67 Y HN 0.299 nan 8.280 nan 0.000 0.498 68 A N -0.168 122.632 122.820 -0.033 0.000 1.933 68 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 68 A C 2.224 179.705 177.584 -0.172 0.000 1.175 68 A CA 1.752 53.748 52.037 -0.068 0.000 0.628 68 A CB -0.842 18.256 19.000 0.165 0.000 0.814 68 A HN 0.684 nan 8.150 nan 0.000 0.444 69 Q N -0.752 118.823 119.800 -0.375 0.000 2.167 69 Q HA -0.063 4.276 4.340 -0.001 0.000 0.202 69 Q C 1.914 177.677 176.000 -0.395 0.000 0.970 69 Q CA 1.124 56.544 55.803 -0.639 0.000 0.855 69 Q CB -0.146 28.100 28.738 -0.820 0.000 0.911 69 Q HN 0.727 nan 8.270 nan 0.000 0.438 70 L N -0.762 120.235 121.223 -0.377 0.000 2.034 70 L HA -0.091 4.248 4.340 -0.001 0.000 0.203 70 L C 2.296 178.882 176.870 -0.474 0.000 1.074 70 L CA 0.924 55.507 54.840 -0.429 0.000 0.748 70 L CB -0.325 41.466 42.059 -0.447 0.000 0.905 70 L HN 0.206 nan 8.230 nan 0.000 0.439 71 V N -2.705 116.884 119.914 -0.543 0.000 3.235 71 V HA 0.427 4.546 4.120 -0.001 0.000 0.259 71 V C 0.853 176.756 176.094 -0.318 0.000 1.133 71 V CA 0.266 62.273 62.300 -0.488 0.000 1.128 71 V CB -0.909 30.547 31.823 -0.612 0.000 0.757 71 V HN 0.491 nan 8.190 nan 0.000 0.469 72 G N -1.433 107.213 108.800 -0.257 0.000 2.712 72 G HA2 0.474 4.434 3.960 -0.001 0.000 0.686 72 G HA3 0.474 4.434 3.960 -0.001 0.000 0.686 72 G C 0.067 174.923 174.900 -0.073 0.000 1.181 72 G CA -0.434 44.594 45.100 -0.120 0.000 0.762 72 G HN 2.349 nan 8.290 nan 0.000 0.641 73 G N -0.798 108.006 108.800 0.005 0.000 2.343 73 G HA2 0.531 4.490 3.960 -0.001 0.000 0.562 73 G HA3 0.531 4.490 3.960 -0.001 0.000 0.562 73 G C -0.274 174.657 174.900 0.053 0.000 1.269 73 G CA 0.396 45.503 45.100 0.013 0.000 1.011 73 G HN 1.887 nan 8.290 nan 0.000 0.498 74 T N 0.804 115.374 114.554 0.028 0.000 2.780 74 T HA 0.494 4.843 4.350 -0.001 0.000 0.294 74 T C 0.883 175.651 174.700 0.113 0.000 0.949 74 T CA -0.207 61.912 62.100 0.031 0.000 1.074 74 T CB 1.443 70.275 68.868 -0.061 0.000 0.910 74 T HN 0.931 nan 8.240 nan 0.000 0.501 75 V N 4.094 124.069 119.914 0.101 0.000 2.617 75 V HA 0.046 4.166 4.120 -0.001 0.000 0.304 75 V C 0.540 176.628 176.094 -0.011 0.000 1.040 75 V CA 0.264 62.566 62.300 0.002 0.000 1.149 75 V CB 0.352 32.107 31.823 -0.114 0.000 0.914 75 V HN 0.833 nan 8.190 nan 0.000 0.487 76 D N 3.689 124.055 120.400 -0.057 0.000 2.505 76 D HA 0.294 4.934 4.640 -0.001 0.000 0.250 76 D C -0.016 176.282 176.300 -0.003 0.000 1.164 76 D CA -0.491 53.532 54.000 0.038 0.000 0.870 76 D CB 1.081 42.017 40.800 0.227 0.000 1.160 76 D HN 0.431 nan 8.370 nan 0.000 0.549 77 Y N 2.177 122.616 120.300 0.231 0.000 2.546 77 Y HA 0.310 4.860 4.550 -0.001 0.000 0.287 77 Y C 1.582 177.755 175.900 0.455 0.000 1.158 77 Y CA 0.614 58.939 58.100 0.376 0.000 1.307 77 Y CB 0.094 38.806 38.460 0.420 0.000 1.036 77 Y HN 0.613 nan 8.280 nan 0.000 0.532 78 G N -0.286 108.753 108.800 0.398 0.000 3.209 78 G HA2 0.079 4.038 3.960 -0.001 0.000 0.686 78 G HA3 0.079 4.038 3.960 -0.001 0.000 0.686 78 G C 0.671 175.519 174.900 -0.087 0.000 1.065 78 G CA -0.509 44.665 45.100 0.124 0.000 0.812 78 G HN 0.446 nan 8.290 nan 0.000 0.573 79 A N 1.841 124.550 122.820 -0.185 0.000 1.908 79 A HA 0.244 4.563 4.320 -0.001 0.000 0.218 79 A C 2.876 179.998 177.584 -0.771 0.000 1.181 79 A CA 3.213 55.047 52.037 -0.338 0.000 0.627 79 A CB -0.657 18.264 19.000 -0.132 0.000 0.818 79 A HN 2.483 nan 8.150 nan 0.000 0.445 80 A N -1.033 121.179 122.820 -1.014 0.000 1.873 80 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 80 A C 2.020 179.191 177.584 -0.688 0.000 1.186 80 A CA 1.966 53.260 52.037 -1.238 0.000 0.616 80 A CB -0.950 17.565 19.000 -0.808 0.000 0.823 80 A HN 0.786 nan 8.150 nan 0.000 0.442 81 H N -0.097 118.623 119.070 -0.584 0.000 2.319 81 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 81 H C 2.175 177.201 175.328 -0.503 0.000 1.092 81 H CA 2.214 57.943 56.048 -0.531 0.000 1.302 81 H CB -0.206 29.265 29.762 -0.484 0.000 1.373 81 H HN 0.396 nan 8.280 nan 0.000 0.497 82 A N 0.874 123.489 122.820 -0.340 0.000 1.883 82 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 82 A C 2.617 179.895 177.584 -0.510 0.000 1.186 82 A CA 1.870 53.586 52.037 -0.536 0.000 0.624 82 A CB -1.431 17.402 19.000 -0.279 0.000 0.822 82 A HN 0.650 nan 8.150 nan 0.000 0.444 83 A N -0.370 122.183 122.820 -0.444 0.000 1.902 83 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 83 A C 2.141 179.501 177.584 -0.374 0.000 1.181 83 A CA 2.017 53.844 52.037 -0.349 0.000 0.623 83 A CB -0.442 18.366 19.000 -0.321 0.000 0.818 83 A HN 0.569 nan 8.150 nan 0.000 0.443 84 K N -1.416 118.669 120.400 -0.526 0.000 2.097 84 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 84 K C 1.510 177.705 176.600 -0.675 0.000 1.050 84 K CA 1.507 57.424 56.287 -0.616 0.000 0.938 84 K CB -0.174 31.835 32.500 -0.818 0.000 0.718 84 K HN 0.637 nan 8.250 nan 0.000 0.442 85 H N -1.486 117.308 119.070 -0.461 0.000 2.575 85 H HA 0.170 4.725 4.556 -0.001 0.000 0.267 85 H C 0.755 176.002 175.328 -0.134 0.000 0.966 85 H CA 0.823 56.688 56.048 -0.306 0.000 1.165 85 H CB 1.111 30.628 29.762 -0.408 0.000 1.433 85 H HN 0.481 nan 8.280 nan 0.000 0.544 86 G N 1.995 110.697 108.800 -0.163 0.000 2.204 86 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.244 86 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.244 86 G C -0.241 174.638 174.900 -0.034 0.000 1.062 86 G CA 0.548 45.625 45.100 -0.038 0.000 0.798 86 G HN 0.708 nan 8.290 nan 0.000 0.496 87 H N -2.223 116.670 119.070 -0.295 0.000 2.907 87 H HA 0.884 5.439 4.556 -0.001 0.000 0.361 87 H C 0.348 175.522 175.328 -0.257 0.000 1.194 87 H CA -0.532 55.243 56.048 -0.455 0.000 1.152 87 H CB 0.799 29.798 29.762 -1.271 0.000 1.867 87 H HN 0.896 nan 8.280 nan 0.000 0.561 88 A N 1.031 123.909 122.820 0.097 0.000 2.520 88 A HA 0.112 4.432 4.320 -0.001 0.000 0.235 88 A C 1.630 179.352 177.584 0.230 0.000 1.065 88 A CA 0.242 52.362 52.037 0.139 0.000 0.764 88 A CB -0.086 19.013 19.000 0.164 0.000 1.002 88 A HN 0.922 nan 8.150 nan 0.000 0.502 89 R N 0.696 121.229 120.500 0.054 0.000 2.093 89 R HA 0.028 4.367 4.340 -0.001 0.000 0.224 89 R C -0.669 175.561 176.300 -0.117 0.000 1.101 89 R CA 0.811 56.849 56.100 -0.103 0.000 0.979 89 R CB -0.050 29.959 30.300 -0.484 0.000 0.877 89 R HN 0.604 nan 8.270 nan 0.000 0.441 90 F N -0.401 119.697 119.950 0.246 0.000 2.443 90 F HA 0.499 5.026 4.527 -0.001 0.000 0.335 90 F C 1.017 176.927 175.800 0.182 0.000 1.104 90 F CA -0.622 57.468 58.000 0.152 0.000 1.013 90 F CB 1.769 40.825 39.000 0.093 0.000 1.136 90 F HN 0.006 nan 8.300 nan 0.000 0.470 91 G N 2.031 110.999 108.800 0.281 0.000 3.019 91 G HA2 0.486 4.446 3.960 -0.001 0.000 0.152 91 G HA3 0.486 4.446 3.960 -0.001 0.000 0.152 91 G C -0.422 174.552 174.900 0.124 0.000 1.320 91 G CA -0.932 44.317 45.100 0.247 0.000 1.013 91 G HN 0.649 nan 8.290 nan 0.000 0.593 92 R N -1.359 119.164 120.500 0.038 0.000 2.580 92 R HA 0.589 4.928 4.340 -0.001 0.000 0.267 92 R C -1.024 175.135 176.300 -0.235 0.000 1.125 92 R CA -0.265 55.762 56.100 -0.123 0.000 1.188 92 R CB 0.326 30.487 30.300 -0.231 0.000 1.155 92 R HN 0.264 nan 8.270 nan 0.000 0.586 93 T N 1.057 115.425 114.554 -0.308 0.000 2.797 93 T HA 0.406 4.756 4.350 -0.001 0.000 0.279 93 T C -1.299 173.182 174.700 -0.365 0.000 0.991 93 T CA -0.310 61.653 62.100 -0.230 0.000 0.979 93 T CB 0.542 69.338 68.868 -0.121 0.000 0.943 93 T HN 0.363 nan 8.240 nan 0.000 0.444 94 Y N 2.775 123.063 120.300 -0.020 0.000 2.509 94 Y HA 0.376 4.925 4.550 -0.001 0.000 0.341 94 Y C -1.450 174.419 175.900 -0.052 0.000 1.038 94 Y CA -2.315 55.767 58.100 -0.030 0.000 1.089 94 Y CB 1.570 40.005 38.460 -0.041 0.000 1.241 94 Y HN 0.395 nan 8.280 nan 0.000 0.468 95 P HA 0.107 nan 4.420 nan 0.000 0.222 95 P C -0.062 177.229 177.300 -0.015 0.000 1.153 95 P CA 1.295 64.414 63.100 0.031 0.000 0.798 95 P CB 0.755 32.470 31.700 0.025 0.000 0.796 96 G N 0.053 108.837 108.800 -0.028 0.000 3.434 96 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 96 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 96 G C 0.138 174.933 174.900 -0.175 0.000 1.099 96 G CA -0.520 44.499 45.100 -0.135 0.000 0.931 96 G HN 0.151 nan 8.290 nan 0.000 0.520 97 L N 1.257 122.325 121.223 -0.257 0.000 2.131 97 L HA 0.253 4.593 4.340 -0.001 0.000 0.206 97 L C 1.429 178.031 176.870 -0.445 0.000 1.087 97 L CA 1.073 55.712 54.840 -0.334 0.000 0.767 97 L CB -0.060 41.742 42.059 -0.428 0.000 0.917 97 L HN 0.488 nan 8.230 nan 0.000 0.441 98 L N 0.600 121.554 121.223 -0.448 0.000 2.502 98 L HA 0.234 4.573 4.340 -0.001 0.000 0.249 98 L C -1.672 174.977 176.870 -0.369 0.000 1.446 98 L CA -0.951 53.629 54.840 -0.433 0.000 0.887 98 L CB 1.312 43.053 42.059 -0.530 0.000 1.126 98 L HN -0.178 nan 8.230 nan 0.000 0.509 99 P HA -0.207 nan 4.420 nan 0.000 0.221 99 P C 0.977 178.146 177.300 -0.219 0.000 1.145 99 P CA 1.142 64.100 63.100 -0.237 0.000 0.795 99 P CB 0.246 31.846 31.700 -0.166 0.000 0.775 100 E N 0.709 120.785 120.200 -0.207 0.000 2.401 100 E HA -0.129 4.221 4.350 -0.001 0.000 0.199 100 E C 1.872 178.356 176.600 -0.194 0.000 1.023 100 E CA 0.648 56.948 56.400 -0.167 0.000 0.859 100 E CB -1.128 28.489 29.700 -0.139 0.000 0.780 100 E HN 0.341 nan 8.360 nan 0.000 0.523 101 L N 0.390 121.429 121.223 -0.306 0.000 2.362 101 L HA -0.057 4.282 4.340 -0.001 0.000 0.219 101 L C 2.210 178.957 176.870 -0.205 0.000 1.134 101 L CA 1.003 55.619 54.840 -0.373 0.000 0.807 101 L CB -0.286 41.273 42.059 -0.834 0.000 0.927 101 L HN 0.029 nan 8.230 nan 0.000 0.447 102 K N 0.106 120.403 120.400 -0.172 0.000 2.444 102 K HA 0.064 4.384 4.320 -0.001 0.000 0.193 102 K C 1.141 177.721 176.600 -0.033 0.000 1.024 102 K CA 0.307 56.545 56.287 -0.081 0.000 1.077 102 K CB 0.296 32.737 32.500 -0.098 0.000 0.833 102 K HN 0.283 nan 8.250 nan 0.000 0.517 103 R N -0.869 119.602 120.500 -0.048 0.000 2.572 103 R HA 0.148 4.488 4.340 -0.001 0.000 0.370 103 R C 0.532 176.826 176.300 -0.010 0.000 1.005 103 R CA 0.293 56.380 56.100 -0.022 0.000 1.146 103 R CB 1.491 31.771 30.300 -0.034 0.000 1.390 103 R HN 0.255 nan 8.270 nan 0.000 0.553 104 G N 0.057 108.854 108.800 -0.006 0.000 2.296 104 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.188 104 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.188 104 G C 0.460 175.350 174.900 -0.016 0.000 1.000 104 G CA -0.507 44.599 45.100 0.010 0.000 0.672 104 G HN 0.438 nan 8.290 nan 0.000 0.483 105 G N 0.030 108.791 108.800 -0.065 0.000 2.594 105 G HA2 0.564 4.524 3.960 -0.001 0.000 0.243 105 G HA3 0.564 4.524 3.960 -0.001 0.000 0.243 105 G C 0.097 174.926 174.900 -0.118 0.000 1.229 105 G CA 0.052 45.093 45.100 -0.099 0.000 0.843 105 G HN 0.527 nan 8.290 nan 0.000 0.578 106 R N -0.647 119.777 120.500 -0.126 0.000 2.885 106 R HA 0.680 5.019 4.340 -0.001 0.000 0.260 106 R C -0.455 175.734 176.300 -0.185 0.000 1.107 106 R CA -0.811 55.206 56.100 -0.138 0.000 0.978 106 R CB 2.064 32.288 30.300 -0.127 0.000 1.227 106 R HN 0.668 nan 8.270 nan 0.000 0.473 107 I N -2.631 117.828 120.570 -0.186 0.000 3.095 107 I HA 0.510 4.680 4.170 -0.001 0.000 0.310 107 I C -1.091 174.871 176.117 -0.258 0.000 1.196 107 I CA -1.079 60.103 61.300 -0.197 0.000 0.985 107 I CB 2.716 40.650 38.000 -0.110 0.000 1.250 107 I HN 0.390 nan 8.210 nan 0.000 0.446 108 H N 3.785 122.842 119.070 -0.021 0.000 2.511 108 H HA 0.581 5.136 4.556 -0.001 0.000 0.328 108 H C -0.902 174.404 175.328 -0.037 0.000 1.044 108 H CA -0.460 55.568 56.048 -0.034 0.000 1.212 108 H CB 2.386 32.120 29.762 -0.047 0.000 1.428 108 H HN 0.459 nan 8.280 nan 0.000 0.483 109 I N 4.889 125.508 120.570 0.080 0.000 2.336 109 I HA 0.231 4.400 4.170 -0.001 0.000 0.292 109 I C 0.239 176.389 176.117 0.055 0.000 0.991 109 I CA -0.394 60.932 61.300 0.044 0.000 1.227 109 I CB 1.256 39.285 38.000 0.049 0.000 1.366 109 I HN 0.331 nan 8.210 nan 0.000 0.466 110 I N 6.194 126.762 120.570 -0.004 0.000 2.355 110 I HA 0.538 4.707 4.170 -0.001 0.000 0.288 110 I C 0.040 176.214 176.117 0.095 0.000 0.999 110 I CA -0.279 61.037 61.300 0.026 0.000 1.163 110 I CB 1.516 39.454 38.000 -0.104 0.000 1.316 110 I HN 0.597 nan 8.210 nan 0.000 0.454 111 A N 6.313 129.303 122.820 0.283 0.000 2.374 111 A HA 0.571 4.891 4.320 -0.001 0.000 0.317 111 A C -1.224 176.667 177.584 0.510 0.000 1.094 111 A CA -0.500 51.776 52.037 0.399 0.000 0.765 111 A CB 1.321 20.474 19.000 0.256 0.000 1.268 111 A HN 0.806 nan 8.150 nan 0.000 0.438 112 H N 1.614 120.917 119.070 0.389 0.000 2.529 112 H HA 0.561 5.117 4.556 -0.001 0.000 0.348 112 H C 0.783 176.131 175.328 0.032 0.000 1.152 112 H CA 0.652 56.782 56.048 0.137 0.000 1.202 112 H CB 1.666 31.343 29.762 -0.140 0.000 1.562 112 H HN 1.254 nan 8.280 nan 0.000 0.515 113 S N 2.232 117.580 115.700 -0.586 0.000 3.736 113 S HA -0.339 4.130 4.470 -0.001 0.000 0.627 113 S C 1.511 176.039 174.600 -0.120 0.000 2.426 113 S CA 1.739 59.702 58.200 -0.396 0.000 4.022 113 S CB -1.140 61.719 63.200 -0.568 0.000 0.237 113 S HN 0.920 nan 8.310 nan 0.000 0.967 114 Q N 0.852 120.636 119.800 -0.028 0.000 2.439 114 Q HA -0.027 4.313 4.340 -0.001 0.000 0.211 114 Q C 2.196 178.225 176.000 0.048 0.000 0.978 114 Q CA 0.992 56.831 55.803 0.060 0.000 0.897 114 Q CB -0.828 28.027 28.738 0.195 0.000 0.956 114 Q HN 0.789 nan 8.270 nan 0.000 0.483 115 G N 0.373 109.189 108.800 0.027 0.000 2.462 115 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.220 115 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.220 115 G C 1.260 176.220 174.900 0.101 0.000 1.121 115 G CA 0.786 45.913 45.100 0.045 0.000 0.758 115 G HN 0.486 nan 8.290 nan 0.000 0.559 116 G N 0.090 108.948 108.800 0.097 0.000 2.422 116 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 116 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 116 G C 1.767 176.782 174.900 0.193 0.000 1.146 116 G CA 0.950 46.150 45.100 0.166 0.000 0.769 116 G HN 0.516 nan 8.290 nan 0.000 0.547 117 Q N -0.269 119.584 119.800 0.089 0.000 2.079 117 Q HA -0.061 4.279 4.340 -0.001 0.000 0.200 117 Q C 2.858 178.930 176.000 0.120 0.000 0.974 117 Q CA 1.583 57.453 55.803 0.113 0.000 0.840 117 Q CB -0.230 28.553 28.738 0.074 0.000 0.898 117 Q HN 0.408 nan 8.270 nan 0.000 0.430 118 T N 1.027 115.647 114.554 0.110 0.000 2.708 118 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 118 T C 1.937 176.692 174.700 0.093 0.000 1.037 118 T CA 1.249 63.408 62.100 0.098 0.000 1.146 118 T CB -0.308 68.604 68.868 0.074 0.000 0.865 118 T HN 0.387 nan 8.240 nan 0.000 0.435 119 A N 1.816 124.708 122.820 0.120 0.000 1.877 119 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 119 A C 2.386 180.057 177.584 0.145 0.000 1.186 119 A CA 1.579 53.692 52.037 0.126 0.000 0.620 119 A CB -0.543 18.555 19.000 0.164 0.000 0.822 119 A HN 0.409 nan 8.150 nan 0.000 0.443 120 R N -1.467 119.165 120.500 0.221 0.000 2.081 120 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 120 R C 2.341 178.689 176.300 0.079 0.000 1.131 120 R CA 1.736 57.981 56.100 0.242 0.000 0.960 120 R CB -0.360 30.121 30.300 0.301 0.000 0.856 120 R HN 0.663 nan 8.270 nan 0.000 0.436 121 M N 0.478 120.087 119.600 0.014 0.000 2.175 121 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 121 M C 2.000 178.282 176.300 -0.029 0.000 1.063 121 M CA 1.257 56.510 55.300 -0.078 0.000 1.119 121 M CB 0.018 32.598 32.600 -0.033 0.000 1.377 121 M HN 0.169 nan 8.290 nan 0.000 0.415 122 L N 0.026 121.244 121.223 -0.009 0.000 2.046 122 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 122 L C 2.032 178.850 176.870 -0.088 0.000 1.077 122 L CA 1.628 56.438 54.840 -0.050 0.000 0.747 122 L CB -0.778 41.271 42.059 -0.017 0.000 0.896 122 L HN 0.136 nan 8.230 nan 0.000 0.432 123 V N -0.994 118.893 119.914 -0.044 0.000 2.295 123 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 123 V C 2.773 178.865 176.094 -0.003 0.000 1.049 123 V CA 1.860 64.134 62.300 -0.043 0.000 1.024 123 V CB -0.811 31.038 31.823 0.044 0.000 0.648 123 V HN 0.656 nan 8.190 nan 0.000 0.447 124 S N -0.467 115.246 115.700 0.022 0.000 2.370 124 S HA -0.162 4.307 4.470 -0.001 0.000 0.226 124 S C 1.938 176.603 174.600 0.109 0.000 1.033 124 S CA 1.752 59.987 58.200 0.058 0.000 1.011 124 S CB -0.318 62.874 63.200 -0.012 0.000 0.852 124 S HN 0.503 nan 8.310 nan 0.000 0.457 125 L N 0.722 121.994 121.223 0.081 0.000 2.056 125 L HA -0.039 4.301 4.340 -0.001 0.000 0.207 125 L C 2.468 179.328 176.870 -0.017 0.000 1.078 125 L CA 0.922 55.805 54.840 0.071 0.000 0.749 125 L CB -0.489 41.543 42.059 -0.046 0.000 0.901 125 L HN 0.336 nan 8.230 nan 0.000 0.433 126 L N -0.320 120.848 121.223 -0.091 0.000 2.017 126 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 126 L C 2.650 179.524 176.870 0.008 0.000 1.073 126 L CA 1.530 56.313 54.840 -0.095 0.000 0.745 126 L CB -0.430 41.468 42.059 -0.268 0.000 0.894 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 E N 0.031 120.239 120.200 0.014 0.000 2.047 127 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 127 E C 1.500 178.122 176.600 0.036 0.000 0.987 127 E CA 1.333 57.753 56.400 0.032 0.000 0.799 127 E CB 0.223 29.949 29.700 0.044 0.000 0.752 127 E HN 0.495 nan 8.360 nan 0.000 0.449 128 N N -0.611 118.134 118.700 0.075 0.000 2.227 128 N HA 0.114 4.854 4.740 -0.001 0.000 0.196 128 N C 0.794 176.376 175.510 0.120 0.000 1.142 128 N CA 0.706 53.814 53.050 0.096 0.000 0.887 128 N CB 1.330 39.900 38.487 0.139 0.000 1.022 128 N HN 0.251 nan 8.380 nan 0.000 0.500 129 G N 1.286 110.167 108.800 0.136 0.000 2.569 129 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.259 129 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.259 129 G C -0.514 174.546 174.900 0.267 0.000 1.263 129 G CA 0.132 45.347 45.100 0.192 0.000 0.928 129 G HN 0.381 nan 8.290 nan 0.000 0.572 130 S N -0.963 114.910 115.700 0.288 0.000 2.733 130 S HA 0.522 4.992 4.470 -0.001 0.000 0.294 130 S C 0.782 175.450 174.600 0.113 0.000 1.149 130 S CA 0.808 59.129 58.200 0.202 0.000 1.034 130 S CB 1.557 64.878 63.200 0.201 0.000 1.015 130 S HN 1.012 nan 8.310 nan 0.000 0.486 131 Q N 3.090 122.935 119.800 0.074 0.000 2.124 131 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 131 Q C 1.619 177.637 176.000 0.031 0.000 0.977 131 Q CA 2.061 57.895 55.803 0.052 0.000 0.850 131 Q CB -0.171 28.588 28.738 0.036 0.000 0.901 131 Q HN 0.912 nan 8.270 nan 0.000 0.429 132 E N -0.303 119.892 120.200 -0.008 0.000 2.077 132 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 132 E C 1.779 178.377 176.600 -0.003 0.000 0.989 132 E CA 1.283 57.666 56.400 -0.027 0.000 0.800 132 E CB 0.126 29.759 29.700 -0.110 0.000 0.746 132 E HN 0.375 nan 8.360 nan 0.000 0.452 133 E N 0.434 120.598 120.200 -0.059 0.000 2.106 133 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 133 E C 2.192 178.838 176.600 0.077 0.000 0.984 133 E CA 0.751 57.100 56.400 -0.084 0.000 0.806 133 E CB -0.179 29.297 29.700 -0.373 0.000 0.750 133 E HN 0.299 nan 8.360 nan 0.000 0.458 134 R N 0.744 121.302 120.500 0.096 0.000 2.073 134 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 134 R C 2.308 178.675 176.300 0.112 0.000 1.134 134 R CA 1.284 57.455 56.100 0.120 0.000 0.952 134 R CB -0.177 30.186 30.300 0.104 0.000 0.850 134 R HN 0.285 nan 8.270 nan 0.000 0.433 135 E N -0.354 119.904 120.200 0.098 0.000 2.072 135 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 135 E C 1.771 178.443 176.600 0.119 0.000 0.985 135 E CA 1.133 57.582 56.400 0.082 0.000 0.801 135 E CB -0.200 29.535 29.700 0.059 0.000 0.750 135 E HN 0.328 nan 8.360 nan 0.000 0.452 136 Y N 1.331 121.663 120.300 0.053 0.000 2.181 136 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 136 Y C 2.285 178.293 175.900 0.181 0.000 1.146 136 Y CA 1.426 59.608 58.100 0.136 0.000 1.164 136 Y CB -0.295 38.181 38.460 0.027 0.000 0.982 136 Y HN -0.002 nan 8.280 nan 0.000 0.515 137 A N -0.084 122.927 122.820 0.318 0.000 1.933 137 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 137 A C 2.262 179.925 177.584 0.131 0.000 1.175 137 A CA 1.864 54.044 52.037 0.239 0.000 0.628 137 A CB -0.665 18.457 19.000 0.202 0.000 0.814 137 A HN 0.507 nan 8.150 nan 0.000 0.444 138 K N -0.400 120.051 120.400 0.085 0.000 2.025 138 K HA -0.005 4.314 4.320 -0.001 0.000 0.207 138 K C 2.131 178.708 176.600 -0.038 0.000 1.049 138 K CA 1.126 57.430 56.287 0.029 0.000 0.933 138 K CB -0.311 32.203 32.500 0.022 0.000 0.714 138 K HN 0.339 nan 8.250 nan 0.000 0.438 139 A N 0.317 123.074 122.820 -0.105 0.000 1.969 139 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 139 A C 1.339 178.646 177.584 -0.461 0.000 1.169 139 A CA 1.201 53.063 52.037 -0.292 0.000 0.635 139 A CB -0.471 18.291 19.000 -0.397 0.000 0.810 139 A HN 0.425 nan 8.150 nan 0.000 0.445 140 H N -1.868 117.072 119.070 -0.217 0.000 2.594 140 H HA 0.136 4.692 4.556 -0.001 0.000 0.279 140 H C 0.046 175.343 175.328 -0.053 0.000 1.042 140 H CA 0.156 56.095 56.048 -0.183 0.000 1.177 140 H CB -0.173 29.399 29.762 -0.317 0.000 1.524 140 H HN 0.640 nan 8.280 nan 0.000 0.537 141 N N 1.134 119.864 118.700 0.050 0.000 2.714 141 N HA -0.180 4.559 4.740 -0.001 0.000 0.253 141 N C -0.610 174.963 175.510 0.105 0.000 1.024 141 N CA 0.527 53.615 53.050 0.063 0.000 0.726 141 N CB -0.699 37.809 38.487 0.036 0.000 0.908 141 N HN 0.195 nan 8.380 nan 0.000 0.542 142 V N -2.494 117.506 119.914 0.143 0.000 3.046 142 V HA 0.820 4.940 4.120 -0.001 0.000 0.316 142 V C 0.838 177.033 176.094 0.167 0.000 1.104 142 V CA -0.423 61.975 62.300 0.163 0.000 1.006 142 V CB 1.706 33.647 31.823 0.196 0.000 1.058 142 V HN 0.302 nan 8.190 nan 0.000 0.440 143 S N 1.869 117.678 115.700 0.180 0.000 2.589 143 S HA 0.605 5.075 4.470 -0.001 0.000 0.265 143 S C -0.514 174.210 174.600 0.206 0.000 1.342 143 S CA -0.311 57.999 58.200 0.183 0.000 1.005 143 S CB 0.998 64.318 63.200 0.199 0.000 0.909 143 S HN 1.347 nan 8.310 nan 0.000 0.555 144 L N 1.223 122.567 121.223 0.201 0.000 2.410 144 L HA 0.581 4.921 4.340 -0.001 0.000 0.270 144 L C -0.015 176.989 176.870 0.223 0.000 0.983 144 L CA -0.214 54.770 54.840 0.239 0.000 0.822 144 L CB 2.096 44.286 42.059 0.219 0.000 1.285 144 L HN 0.921 nan 8.230 nan 0.000 0.409 145 S N 4.909 120.764 115.700 0.257 0.000 2.549 145 S HA 0.320 4.790 4.470 -0.001 0.000 0.283 145 S C -1.722 172.852 174.600 -0.043 0.000 1.320 145 S CA -0.678 57.557 58.200 0.059 0.000 1.058 145 S CB 0.924 64.028 63.200 -0.160 0.000 0.882 145 S HN 0.651 nan 8.310 nan 0.000 0.498 146 P HA -0.086 nan 4.420 nan 0.000 0.219 146 P C 1.440 178.652 177.300 -0.147 0.000 1.146 146 P CA 0.429 63.532 63.100 0.006 0.000 0.808 146 P CB 0.058 31.759 31.700 0.001 0.000 0.779 147 L N -1.603 119.244 121.223 -0.626 0.000 2.127 147 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 147 L C 1.484 178.028 176.870 -0.542 0.000 1.089 147 L CA 1.936 56.230 54.840 -0.910 0.000 0.757 147 L CB -1.127 39.977 42.059 -1.592 0.000 0.899 147 L HN -0.110 nan 8.230 nan 0.000 0.434 148 F N -0.647 119.247 119.950 -0.093 0.000 2.765 148 F HA 0.149 4.675 4.527 -0.001 0.000 0.302 148 F C 2.106 177.930 175.800 0.040 0.000 1.111 148 F CA -0.010 57.983 58.000 -0.013 0.000 1.359 148 F CB -0.641 38.376 39.000 0.029 0.000 1.097 148 F HN 0.192 nan 8.300 nan 0.000 0.577 149 E N 0.478 120.783 120.200 0.175 0.000 2.107 149 E HA 0.223 4.572 4.350 -0.001 0.000 0.191 149 E C 1.421 178.046 176.600 0.041 0.000 0.982 149 E CA 0.625 57.099 56.400 0.123 0.000 0.809 149 E CB -0.201 29.577 29.700 0.131 0.000 0.756 149 E HN 0.309 nan 8.360 nan 0.000 0.459 150 G N -0.571 108.236 108.800 0.012 0.000 2.712 150 G HA2 0.009 3.969 3.960 -0.001 0.000 0.683 150 G HA3 0.009 3.969 3.960 -0.001 0.000 0.683 150 G C 0.524 175.266 174.900 -0.264 0.000 1.320 150 G CA -0.438 44.633 45.100 -0.048 0.000 0.847 150 G HN 0.728 nan 8.290 nan 0.000 0.553 151 G N -0.993 107.694 108.800 -0.188 0.000 2.147 151 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.244 151 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.244 151 G C 0.186 174.904 174.900 -0.303 0.000 1.005 151 G CA 1.586 46.548 45.100 -0.231 0.000 0.713 151 G HN 1.722 nan 8.290 nan 0.000 0.515 152 H N -0.920 118.166 119.070 0.027 0.000 2.670 152 H HA 0.819 5.375 4.556 -0.001 0.000 0.361 152 H C -0.211 175.148 175.328 0.051 0.000 1.169 152 H CA -0.633 55.439 56.048 0.039 0.000 1.198 152 H CB 1.948 31.716 29.762 0.010 0.000 1.700 152 H HN 0.336 nan 8.280 nan 0.000 0.542 153 H N 2.663 121.785 119.070 0.086 0.000 3.154 153 H HA 0.082 4.638 4.556 -0.001 0.000 0.330 153 H C -1.545 173.826 175.328 0.072 0.000 1.033 153 H CA -0.529 55.505 56.048 -0.023 0.000 1.393 153 H CB 0.730 30.491 29.762 -0.002 0.000 1.951 153 H HN 0.846 nan 8.280 nan 0.000 0.466 154 F N 2.899 122.522 119.950 -0.545 0.000 3.022 154 F HA 0.362 4.888 4.527 -0.001 0.000 0.351 154 F C -1.532 173.990 175.800 -0.463 0.000 1.170 154 F CA -0.356 57.348 58.000 -0.493 0.000 1.066 154 F CB 0.191 39.048 39.000 -0.237 0.000 1.297 154 F HN 0.074 nan 8.300 nan 0.000 0.519 155 V N 3.482 123.197 119.914 -0.332 0.000 2.311 155 V HA 0.158 4.278 4.120 -0.001 0.000 0.275 155 V C 0.803 176.808 176.094 -0.149 0.000 1.022 155 V CA -0.448 61.764 62.300 -0.146 0.000 0.830 155 V CB 1.253 33.000 31.823 -0.127 0.000 1.012 155 V HN 0.448 nan 8.190 nan 0.000 0.452 156 L N 5.001 126.149 121.223 -0.125 0.000 2.131 156 L HA 0.178 4.518 4.340 -0.001 0.000 0.206 156 L C 1.069 177.984 176.870 0.076 0.000 1.087 156 L CA 1.554 56.389 54.840 -0.008 0.000 0.767 156 L CB 0.131 42.114 42.059 -0.127 0.000 0.917 156 L HN 0.827 nan 8.230 nan 0.000 0.441 157 S N -2.353 113.358 115.700 0.018 0.000 2.570 157 S HA 0.686 5.155 4.470 -0.001 0.000 0.270 157 S C -1.133 173.422 174.600 -0.076 0.000 1.149 157 S CA -0.760 57.445 58.200 0.010 0.000 0.837 157 S CB 1.682 65.000 63.200 0.198 0.000 1.124 157 S HN -0.161 nan 8.310 nan 0.000 0.465 158 V N 1.913 121.707 119.914 -0.201 0.000 2.525 158 V HA 0.614 4.733 4.120 -0.001 0.000 0.299 158 V C -0.551 175.584 176.094 0.069 0.000 1.034 158 V CA -0.307 61.950 62.300 -0.071 0.000 0.863 158 V CB 1.803 33.561 31.823 -0.110 0.000 0.999 158 V HN 1.055 nan 8.190 nan 0.000 0.423 159 T N 3.391 118.050 114.554 0.176 0.000 2.779 159 T HA 0.586 4.935 4.350 -0.001 0.000 0.280 159 T C 0.050 174.984 174.700 0.389 0.000 0.987 159 T CA -0.413 61.862 62.100 0.290 0.000 0.966 159 T CB 1.420 70.435 68.868 0.245 0.000 0.933 159 T HN 0.863 nan 8.240 nan 0.000 0.442 160 T N 1.168 116.034 114.554 0.520 0.000 2.823 160 T HA 0.782 5.132 4.350 -0.001 0.000 0.279 160 T C -0.459 174.525 174.700 0.474 0.000 0.998 160 T CA -0.834 61.559 62.100 0.489 0.000 0.994 160 T CB 0.587 69.812 68.868 0.594 0.000 0.960 160 T HN 0.465 nan 8.240 nan 0.000 0.448 161 I N 2.401 123.194 120.570 0.372 0.000 2.439 161 I HA 0.542 4.712 4.170 -0.001 0.000 0.285 161 I C 0.742 176.972 176.117 0.188 0.000 1.021 161 I CA -1.103 60.396 61.300 0.332 0.000 1.091 161 I CB 1.513 39.712 38.000 0.332 0.000 1.242 161 I HN 1.105 nan 8.210 nan 0.000 0.439 162 A N 3.532 126.443 122.820 0.152 0.000 2.822 162 A HA -0.158 4.161 4.320 -0.001 0.000 0.287 162 A C 0.437 178.033 177.584 0.020 0.000 1.479 162 A CA 0.877 52.963 52.037 0.081 0.000 0.779 162 A CB -2.412 16.598 19.000 0.018 0.000 1.022 162 A HN 0.661 nan 8.150 nan 0.000 0.532 163 T N 2.232 116.768 114.554 -0.030 0.000 2.856 163 T HA 0.502 4.852 4.350 -0.001 0.000 0.292 163 T C -2.042 172.507 174.700 -0.251 0.000 0.980 163 T CA -0.514 61.464 62.100 -0.203 0.000 1.091 163 T CB 1.263 69.867 68.868 -0.440 0.000 0.936 163 T HN 0.366 nan 8.240 nan 0.000 0.503 164 P HA 0.188 nan 4.420 nan 0.000 0.231 164 P C 0.635 177.865 177.300 -0.118 0.000 1.811 164 P CA -0.340 62.713 63.100 -0.079 0.000 1.051 164 P CB 0.038 31.753 31.700 0.025 0.000 1.951 165 H N 0.620 119.647 119.070 -0.072 0.000 2.456 165 H HA -0.065 4.490 4.556 -0.001 0.000 0.296 165 H C 0.461 175.740 175.328 -0.082 0.000 1.079 165 H CA 1.403 57.376 56.048 -0.125 0.000 1.322 165 H CB 0.092 29.683 29.762 -0.285 0.000 1.388 165 H HN 0.377 nan 8.280 nan 0.000 0.538 166 D N -0.493 119.944 120.400 0.061 0.000 2.462 166 D HA 0.249 4.889 4.640 -0.001 0.000 0.221 166 D C 1.129 177.545 176.300 0.193 0.000 1.173 166 D CA 0.623 54.695 54.000 0.119 0.000 0.831 166 D CB 1.004 41.888 40.800 0.139 0.000 1.001 166 D HN 0.431 nan 8.370 nan 0.000 0.499 167 G N 0.472 109.336 108.800 0.107 0.000 2.760 167 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.246 167 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.246 167 G C -0.346 174.656 174.900 0.170 0.000 1.359 167 G CA -0.274 44.882 45.100 0.093 0.000 0.861 167 G HN 0.229 nan 8.290 nan 0.000 0.541 168 T N -1.753 112.865 114.554 0.108 0.000 2.916 168 T HA 0.649 4.999 4.350 -0.001 0.000 0.298 168 T C 1.637 176.365 174.700 0.047 0.000 1.031 168 T CA 1.107 63.291 62.100 0.139 0.000 0.993 168 T CB 1.225 70.151 68.868 0.097 0.000 1.045 168 T HN 1.976 nan 8.240 nan 0.000 0.454 169 T N 3.067 117.688 114.554 0.112 0.000 3.113 169 T HA -0.025 4.324 4.350 -0.001 0.000 0.263 169 T C 1.954 176.654 174.700 -0.001 0.000 1.143 169 T CA 0.515 62.627 62.100 0.020 0.000 1.090 169 T CB -0.329 68.612 68.868 0.122 0.000 0.922 169 T HN 0.405 nan 8.240 nan 0.000 0.521 170 L N 1.666 122.896 121.223 0.012 0.000 2.081 170 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 170 L C 2.488 179.041 176.870 -0.527 0.000 1.080 170 L CA 1.371 56.165 54.840 -0.077 0.000 0.754 170 L CB -0.704 41.403 42.059 0.078 0.000 0.893 170 L HN 0.221 nan 8.230 nan 0.000 0.433 171 V N -0.033 119.387 119.914 -0.824 0.000 2.688 171 V HA -0.243 3.876 4.120 -0.001 0.000 0.256 171 V C 1.832 177.408 176.094 -0.863 0.000 1.084 171 V CA 1.654 63.045 62.300 -1.515 0.000 1.103 171 V CB -0.985 30.254 31.823 -0.974 0.000 0.688 171 V HN 0.561 nan 8.190 nan 0.000 0.480 172 N N -0.529 117.838 118.700 -0.554 0.000 2.398 172 N HA 0.130 4.869 4.740 -0.001 0.000 0.188 172 N C 0.697 175.934 175.510 -0.455 0.000 1.122 172 N CA 0.048 52.852 53.050 -0.409 0.000 0.866 172 N CB 0.179 38.413 38.487 -0.421 0.000 0.970 172 N HN 0.469 nan 8.380 nan 0.000 0.462 173 M N 1.736 120.876 119.600 -0.766 0.000 2.245 173 M HA 0.008 4.487 4.480 -0.001 0.000 0.344 173 M C 0.415 176.521 176.300 -0.324 0.000 1.170 173 M CA -0.115 54.586 55.300 -0.998 0.000 1.135 173 M CB 1.100 32.904 32.600 -1.327 0.000 1.574 173 M HN -0.118 nan 8.290 nan 0.000 0.452 174 V N 4.557 124.337 119.914 -0.224 0.000 2.540 174 V HA 0.030 4.149 4.120 -0.001 0.000 0.297 174 V C 0.027 176.096 176.094 -0.042 0.000 1.024 174 V CA 0.744 63.003 62.300 -0.068 0.000 1.105 174 V CB 0.083 31.902 31.823 -0.006 0.000 0.938 174 V HN 1.110 nan 8.190 nan 0.000 0.482 175 D N 3.421 123.835 120.400 0.022 0.000 3.070 175 D HA -0.295 4.344 4.640 -0.001 0.000 0.220 175 D C 0.464 176.812 176.300 0.079 0.000 1.176 175 D CA 1.500 55.529 54.000 0.049 0.000 0.924 175 D CB -1.330 39.484 40.800 0.023 0.000 1.124 175 D HN 0.849 nan 8.370 nan 0.000 0.411 176 F N 0.592 120.490 119.950 -0.086 0.000 2.198 176 F HA -0.479 4.048 4.527 -0.001 0.000 0.263 176 F C 2.486 178.393 175.800 0.178 0.000 1.113 176 F CA 2.807 60.816 58.000 0.015 0.000 1.493 176 F CB -1.430 37.551 39.000 -0.030 0.000 0.848 176 F HN 0.195 nan 8.300 nan 0.000 0.488 177 T N 0.033 114.664 114.554 0.129 0.000 2.607 177 T HA -0.250 4.100 4.350 -0.001 0.000 0.267 177 T C 1.511 176.210 174.700 -0.002 0.000 1.049 177 T CA 1.812 63.992 62.100 0.135 0.000 1.162 177 T CB -0.542 68.510 68.868 0.306 0.000 0.863 177 T HN 0.342 nan 8.240 nan 0.000 0.424 178 D N 0.395 120.807 120.400 0.020 0.000 2.144 178 D HA -0.025 4.614 4.640 -0.001 0.000 0.200 178 D C 2.452 178.773 176.300 0.035 0.000 0.978 178 D CA 0.680 54.694 54.000 0.024 0.000 0.833 178 D CB -0.148 40.664 40.800 0.021 0.000 0.961 178 D HN 0.168 nan 8.370 nan 0.000 0.470 179 R N 0.049 120.559 120.500 0.017 0.000 2.115 179 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 179 R C 2.193 178.510 176.300 0.027 0.000 1.100 179 R CA 0.174 56.327 56.100 0.087 0.000 0.980 179 R CB -1.034 29.314 30.300 0.080 0.000 0.875 179 R HN 0.283 nan 8.270 nan 0.000 0.445 180 F N 0.561 120.257 119.950 -0.423 0.000 2.134 180 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 180 F C 1.697 177.083 175.800 -0.691 0.000 1.097 180 F CA 1.320 58.907 58.000 -0.688 0.000 1.264 180 F CB -0.241 38.017 39.000 -1.237 0.000 1.001 180 F HN -0.158 nan 8.300 nan 0.000 0.479 181 F N 0.461 120.147 119.950 -0.440 0.000 2.456 181 F HA -0.084 4.441 4.527 -0.002 0.000 0.298 181 F C 2.076 177.673 175.800 -0.338 0.000 1.104 181 F CA 0.949 58.627 58.000 -0.535 0.000 1.435 181 F CB -0.577 38.129 39.000 -0.491 0.000 1.078 181 F HN -0.056 nan 8.300 nan 0.000 0.546 182 D N -0.153 120.195 120.400 -0.088 0.000 2.224 182 D HA -0.105 4.534 4.640 -0.001 0.000 0.205 182 D C 2.267 178.285 176.300 -0.470 0.000 0.965 182 D CA 0.635 54.605 54.000 -0.051 0.000 0.852 182 D CB -0.277 40.643 40.800 0.200 0.000 0.947 182 D HN 0.180 nan 8.370 nan 0.000 0.494 183 L N 0.932 121.715 121.223 -0.734 0.000 2.056 183 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 183 L C 1.940 178.432 176.870 -0.631 0.000 1.078 183 L CA 1.645 55.804 54.840 -1.135 0.000 0.749 183 L CB -0.518 41.126 42.059 -0.691 0.000 0.901 183 L HN -0.116 nan 8.230 nan 0.000 0.433 184 Q N 0.173 119.654 119.800 -0.532 0.000 2.084 184 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 184 Q C 2.219 178.209 176.000 -0.018 0.000 0.978 184 Q CA 1.794 57.451 55.803 -0.243 0.000 0.844 184 Q CB -0.280 28.211 28.738 -0.411 0.000 0.898 184 Q HN 0.608 nan 8.270 nan 0.000 0.426 185 K N 0.302 120.706 120.400 0.006 0.000 2.148 185 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 185 K C 2.069 178.629 176.600 -0.067 0.000 1.050 185 K CA 0.991 57.322 56.287 0.073 0.000 0.942 185 K CB -0.090 32.482 32.500 0.119 0.000 0.724 185 K HN 0.115 nan 8.250 nan 0.000 0.446 186 A N 1.016 123.707 122.820 -0.216 0.000 1.930 186 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 186 A C 2.326 179.824 177.584 -0.144 0.000 1.175 186 A CA 1.145 53.058 52.037 -0.207 0.000 0.627 186 A CB -0.458 18.284 19.000 -0.431 0.000 0.815 186 A HN 0.057 nan 8.150 nan 0.000 0.443 187 V N -0.059 119.770 119.914 -0.142 0.000 2.427 187 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 187 V C 2.514 178.508 176.094 -0.167 0.000 1.051 187 V CA 1.674 63.934 62.300 -0.067 0.000 1.048 187 V CB -0.687 31.165 31.823 0.048 0.000 0.666 187 V HN 0.555 nan 8.190 nan 0.000 0.456 188 L N -0.107 121.006 121.223 -0.183 0.000 2.046 188 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 188 L C 2.597 179.324 176.870 -0.239 0.000 1.077 188 L CA 2.059 56.734 54.840 -0.274 0.000 0.747 188 L CB -0.448 41.500 42.059 -0.185 0.000 0.896 188 L HN 0.405 nan 8.230 nan 0.000 0.432 189 E N 0.007 120.118 120.200 -0.148 0.000 2.150 189 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 189 E C 2.166 178.657 176.600 -0.183 0.000 0.985 189 E CA 0.984 57.313 56.400 -0.120 0.000 0.814 189 E CB 0.027 29.696 29.700 -0.053 0.000 0.752 189 E HN 0.468 nan 8.360 nan 0.000 0.466 190 A N 0.786 123.481 122.820 -0.208 0.000 1.972 190 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 190 A C 2.170 179.371 177.584 -0.639 0.000 1.169 190 A CA 1.435 53.326 52.037 -0.244 0.000 0.635 190 A CB -0.389 18.550 19.000 -0.101 0.000 0.810 190 A HN 0.343 nan 8.150 nan 0.000 0.446 191 A N -1.673 120.636 122.820 -0.852 0.000 2.302 191 A HA 0.530 4.850 4.320 -0.001 0.000 0.219 191 A C 1.250 178.460 177.584 -0.624 0.000 1.243 191 A CA 0.956 52.174 52.037 -1.364 0.000 0.856 191 A CB -1.058 17.316 19.000 -1.044 0.000 0.893 191 A HN 1.999 nan 8.150 nan 0.000 0.491 192 A N -1.426 121.163 122.820 -0.383 0.000 2.739 192 A HA -0.068 4.252 4.320 -0.001 0.000 0.296 192 A C 0.033 177.560 177.584 -0.096 0.000 1.488 192 A CA 0.870 52.797 52.037 -0.183 0.000 0.746 192 A CB -2.399 16.514 19.000 -0.144 0.000 1.047 192 A HN 1.009 nan 8.150 nan 0.000 0.477 193 V N -0.320 119.540 119.914 -0.090 0.000 2.588 193 V HA 0.761 4.880 4.120 -0.001 0.000 0.304 193 V C 0.700 176.867 176.094 0.122 0.000 1.042 193 V CA -0.392 61.931 62.300 0.039 0.000 0.877 193 V CB 1.744 33.513 31.823 -0.090 0.000 0.996 193 V HN 1.540 nan 8.190 nan 0.000 0.425 194 A N 3.032 126.033 122.820 0.302 0.000 2.322 194 A HA 0.601 4.920 4.320 -0.001 0.000 0.269 194 A C 1.056 178.822 177.584 0.303 0.000 1.094 194 A CA 0.287 52.459 52.037 0.225 0.000 0.807 194 A CB 0.813 19.903 19.000 0.150 0.000 1.047 194 A HN 1.220 nan 8.150 nan 0.000 0.487 195 S N -0.084 115.726 115.700 0.184 0.000 2.540 195 S HA -0.011 4.458 4.470 -0.001 0.000 0.218 195 S C 0.480 175.147 174.600 0.111 0.000 0.977 195 S CA 0.317 58.637 58.200 0.200 0.000 0.918 195 S CB -0.226 63.051 63.200 0.129 0.000 0.806 195 S HN 0.831 nan 8.310 nan 0.000 0.496 196 N N 1.058 119.788 118.700 0.050 0.000 2.328 196 N HA 0.204 4.943 4.740 -0.001 0.000 0.247 196 N C -0.788 174.664 175.510 -0.097 0.000 1.165 196 N CA -0.323 52.716 53.050 -0.018 0.000 0.873 196 N CB 0.563 39.044 38.487 -0.011 0.000 1.125 196 N HN 0.240 nan 8.380 nan 0.000 0.513 197 V N 1.939 121.751 119.914 -0.169 0.000 2.531 197 V HA 0.443 4.563 4.120 -0.001 0.000 0.301 197 V C -2.252 173.567 176.094 -0.458 0.000 1.034 197 V CA -1.438 60.630 62.300 -0.386 0.000 0.865 197 V CB 2.630 34.039 31.823 -0.689 0.000 0.995 197 V HN 0.080 nan 8.190 nan 0.000 0.424 198 P HA 0.166 nan 4.420 nan 0.000 0.225 198 P C -0.561 176.606 177.300 -0.221 0.000 1.813 198 P CA -0.384 62.548 63.100 -0.280 0.000 1.013 198 P CB -0.415 31.154 31.700 -0.217 0.000 1.961 199 Y N 0.855 121.085 120.300 -0.116 0.000 2.904 199 Y HA -0.107 4.442 4.550 -0.001 0.000 0.336 199 Y C 2.453 178.312 175.900 -0.069 0.000 1.263 199 Y CA 0.930 59.008 58.100 -0.037 0.000 1.547 199 Y CB -0.118 38.367 38.460 0.041 0.000 1.272 199 Y HN 0.257 nan 8.280 nan 0.000 0.596 200 T N -2.075 112.559 114.554 0.133 0.000 2.985 200 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 200 T C 0.711 175.447 174.700 0.060 0.000 1.076 200 T CA 0.484 62.618 62.100 0.057 0.000 1.135 200 T CB -0.347 68.546 68.868 0.041 0.000 0.890 200 T HN 0.532 nan 8.240 nan 0.000 0.480 201 S N 0.843 116.606 115.700 0.106 0.000 2.617 201 S HA 0.315 4.784 4.470 -0.001 0.000 0.269 201 S C 1.034 175.638 174.600 0.006 0.000 1.292 201 S CA -0.942 57.287 58.200 0.048 0.000 1.010 201 S CB 1.399 64.630 63.200 0.052 0.000 0.944 201 S HN 0.373 nan 8.310 nan 0.000 0.536 202 Q N 0.060 119.853 119.800 -0.011 0.000 2.084 202 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 202 Q C 1.205 177.236 176.000 0.051 0.000 0.978 202 Q CA 1.646 57.459 55.803 0.015 0.000 0.844 202 Q CB -0.616 28.156 28.738 0.056 0.000 0.898 202 Q HN 0.705 nan 8.270 nan 0.000 0.426 203 V N -2.087 117.763 119.914 -0.107 0.000 0.489 203 V HA -0.332 3.787 4.120 -0.001 0.000 0.092 203 V C -0.097 175.954 176.094 -0.071 0.000 2.367 203 V CA 2.273 64.397 62.300 -0.294 0.000 3.630 203 V CB -0.904 30.727 31.823 -0.321 0.000 0.914 203 V HN 0.516 nan 8.190 nan 0.000 0.957 204 Y N 1.796 122.153 120.300 0.095 0.000 2.400 204 Y HA 0.616 5.166 4.550 -0.001 0.000 0.335 204 Y C -0.692 175.412 175.900 0.340 0.000 1.066 204 Y CA -1.951 56.199 58.100 0.083 0.000 1.285 204 Y CB 1.048 39.463 38.460 -0.074 0.000 1.103 204 Y HN 0.488 nan 8.280 nan 0.000 0.490 205 D N 4.147 124.786 120.400 0.398 0.000 2.316 205 D HA 0.118 4.757 4.640 -0.001 0.000 0.245 205 D C 0.279 176.736 176.300 0.261 0.000 1.171 205 D CA -0.018 54.181 54.000 0.331 0.000 0.856 205 D CB 0.449 41.396 40.800 0.245 0.000 1.090 205 D HN 0.383 nan 8.370 nan 0.000 0.476 206 F N 2.715 122.802 119.950 0.229 0.000 2.811 206 F HA 0.110 4.637 4.527 -0.001 0.000 0.301 206 F C 1.311 177.272 175.800 0.269 0.000 1.151 206 F CA 0.086 58.216 58.000 0.217 0.000 1.412 206 F CB -0.257 38.889 39.000 0.243 0.000 1.113 206 F HN 0.409 nan 8.300 nan 0.000 0.579 207 K N 0.407 121.034 120.400 0.379 0.000 3.148 207 K HA -0.220 4.099 4.320 -0.001 0.000 0.267 207 K C -0.081 176.724 176.600 0.342 0.000 0.996 207 K CA 0.181 56.663 56.287 0.324 0.000 0.737 207 K CB -2.110 30.574 32.500 0.308 0.000 1.308 207 K HN 0.328 nan 8.250 nan 0.000 0.470 208 L N 0.393 121.837 121.223 0.369 0.000 2.928 208 L HA 0.062 4.402 4.340 -0.001 0.000 0.236 208 L C 0.903 177.949 176.870 0.294 0.000 1.290 208 L CA -0.362 54.704 54.840 0.378 0.000 1.099 208 L CB 0.032 42.353 42.059 0.436 0.000 1.437 208 L HN 0.147 nan 8.230 nan 0.000 0.493 209 D N 0.516 121.058 120.400 0.236 0.000 2.123 209 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 209 D C 2.305 178.692 176.300 0.144 0.000 0.992 209 D CA 1.248 55.363 54.000 0.191 0.000 0.833 209 D CB 0.073 40.984 40.800 0.185 0.000 0.954 209 D HN 0.429 nan 8.370 nan 0.000 0.455 210 Q N -0.053 119.773 119.800 0.043 0.000 2.170 210 Q HA -0.184 4.156 4.340 -0.001 0.000 0.203 210 Q C 1.513 177.379 176.000 -0.223 0.000 0.976 210 Q CA 1.229 56.918 55.803 -0.190 0.000 0.858 210 Q CB -0.960 27.303 28.738 -0.792 0.000 0.907 210 Q HN 0.552 nan 8.270 nan 0.000 0.433 211 W N 0.716 122.028 121.300 0.021 0.000 3.139 211 W HA 0.340 5.000 4.660 -0.000 0.000 0.260 211 W C 1.030 177.604 176.519 0.093 0.000 1.312 211 W CA 0.268 57.651 57.345 0.063 0.000 1.606 211 W CB 0.363 29.855 29.460 0.054 0.000 1.118 211 W HN 0.429 nan 8.180 nan 0.000 0.675 212 G N 1.357 110.327 108.800 0.283 0.000 2.176 212 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.252 212 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.252 212 G C -0.294 174.740 174.900 0.223 0.000 1.024 212 G CA -0.156 45.075 45.100 0.219 0.000 0.755 212 G HN 0.189 nan 8.290 nan 0.000 0.507 213 L N -0.925 120.461 121.223 0.272 0.000 2.325 213 L HA 0.922 5.261 4.340 -0.001 0.000 0.278 213 L C 0.470 177.520 176.870 0.299 0.000 1.023 213 L CA -1.095 53.910 54.840 0.274 0.000 0.811 213 L CB 2.120 44.343 42.059 0.274 0.000 1.249 213 L HN 0.329 nan 8.230 nan 0.000 0.431 214 R N 1.646 122.316 120.500 0.283 0.000 2.644 214 R HA 0.269 4.609 4.340 -0.001 0.000 0.257 214 R C -1.214 174.973 176.300 -0.188 0.000 1.082 214 R CA -0.852 55.325 56.100 0.128 0.000 0.927 214 R CB 1.434 31.784 30.300 0.083 0.000 1.258 214 R HN 0.617 nan 8.270 nan 0.000 0.459 215 R N 2.752 122.800 120.500 -0.754 0.000 2.522 215 R HA 0.056 4.396 4.340 -0.001 0.000 0.284 215 R C -0.501 175.560 176.300 -0.398 0.000 1.032 215 R CA 0.189 55.696 56.100 -0.989 0.000 1.049 215 R CB 0.702 30.338 30.300 -1.108 0.000 0.956 215 R HN 0.456 nan 8.270 nan 0.000 0.422 216 Q N 4.056 123.690 119.800 -0.276 0.000 2.256 216 Q HA 0.296 4.635 4.340 -0.001 0.000 0.232 216 Q C -2.176 173.721 176.000 -0.171 0.000 0.965 216 Q CA -2.147 53.558 55.803 -0.163 0.000 0.908 216 Q CB 0.779 29.455 28.738 -0.104 0.000 1.209 216 Q HN 0.525 nan 8.270 nan 0.000 0.489 217 P HA 0.042 nan 4.420 nan 0.000 0.263 217 P C 0.357 177.578 177.300 -0.132 0.000 1.195 217 P CA 0.995 64.030 63.100 -0.110 0.000 0.762 217 P CB 0.261 31.917 31.700 -0.074 0.000 0.799 218 G N 1.802 110.516 108.800 -0.143 0.000 2.143 218 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.249 218 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.249 218 G C 0.045 174.815 174.900 -0.217 0.000 0.981 218 G CA -0.119 44.885 45.100 -0.160 0.000 0.665 218 G HN 0.615 nan 8.290 nan 0.000 0.528 219 E N 0.943 120.995 120.200 -0.247 0.000 2.166 219 E HA 0.606 4.955 4.350 -0.001 0.000 0.275 219 E C 0.820 177.238 176.600 -0.303 0.000 0.941 219 E CA -0.043 56.181 56.400 -0.293 0.000 0.784 219 E CB 0.920 30.458 29.700 -0.271 0.000 1.115 219 E HN 0.425 nan 8.360 nan 0.000 0.399 220 S N 3.009 118.565 115.700 -0.240 0.000 2.669 220 S HA 0.191 4.660 4.470 -0.001 0.000 0.270 220 S C 0.723 175.163 174.600 -0.265 0.000 1.225 220 S CA -0.563 57.494 58.200 -0.239 0.000 0.991 220 S CB 0.472 63.597 63.200 -0.124 0.000 0.987 220 S HN 0.548 nan 8.310 nan 0.000 0.552 221 F N 0.861 120.704 119.950 -0.179 0.000 2.234 221 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 221 F C 2.167 177.588 175.800 -0.632 0.000 1.087 221 F CA 1.169 58.869 58.000 -0.501 0.000 1.340 221 F CB -0.624 38.045 39.000 -0.550 0.000 1.031 221 F HN 0.544 nan 8.300 nan 0.000 0.500 222 D N -1.072 119.259 120.400 -0.115 0.000 2.092 222 D HA -0.230 4.409 4.640 -0.001 0.000 0.193 222 D C 2.319 178.598 176.300 -0.036 0.000 0.994 222 D CA 1.500 55.472 54.000 -0.048 0.000 0.828 222 D CB -0.651 40.156 40.800 0.011 0.000 0.963 222 D HN 0.297 nan 8.370 nan 0.000 0.450 223 H N -0.601 118.411 119.070 -0.097 0.000 2.357 223 H HA -0.170 4.386 4.556 -0.000 0.000 0.301 223 H C 2.065 177.368 175.328 -0.042 0.000 1.082 223 H CA 1.177 57.181 56.048 -0.072 0.000 1.342 223 H CB -0.230 29.488 29.762 -0.073 0.000 1.389 223 H HN 0.156 nan 8.280 nan 0.000 0.511 224 Y N 0.816 121.078 120.300 -0.063 0.000 2.181 224 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 224 Y C 2.108 177.956 175.900 -0.085 0.000 1.146 224 Y CA 1.315 59.358 58.100 -0.095 0.000 1.164 224 Y CB -0.822 37.528 38.460 -0.184 0.000 0.982 224 Y HN 0.051 nan 8.280 nan 0.000 0.515 225 F N 0.792 120.574 119.950 -0.280 0.000 2.216 225 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 225 F C 2.317 177.635 175.800 -0.804 0.000 1.085 225 F CA 1.181 58.787 58.000 -0.657 0.000 1.326 225 F CB -0.999 37.760 39.000 -0.402 0.000 1.027 225 F HN 0.105 nan 8.300 nan 0.000 0.497 226 E N 0.204 120.208 120.200 -0.326 0.000 2.110 226 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 226 E C 2.379 178.749 176.600 -0.383 0.000 0.988 226 E CA 0.733 56.910 56.400 -0.372 0.000 0.804 226 E CB -0.297 29.214 29.700 -0.316 0.000 0.745 226 E HN 0.417 nan 8.360 nan 0.000 0.458 227 R N 0.172 120.467 120.500 -0.343 0.000 2.073 227 R HA 0.038 4.377 4.340 -0.001 0.000 0.229 227 R C 2.637 178.741 176.300 -0.326 0.000 1.120 227 R CA 0.618 56.560 56.100 -0.263 0.000 0.967 227 R CB -0.325 29.899 30.300 -0.126 0.000 0.862 227 R HN 0.169 nan 8.270 nan 0.000 0.436 228 L N 0.934 121.855 121.223 -0.503 0.000 2.083 228 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 228 L C 2.253 178.856 176.870 -0.445 0.000 1.083 228 L CA 1.448 55.987 54.840 -0.502 0.000 0.752 228 L CB -0.399 41.268 42.059 -0.653 0.000 0.899 228 L HN 0.155 nan 8.230 nan 0.000 0.433 229 K N 0.220 120.188 120.400 -0.720 0.000 2.152 229 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 229 K C 1.754 178.277 176.600 -0.129 0.000 1.048 229 K CA 1.304 57.244 56.287 -0.577 0.000 0.933 229 K CB -0.067 32.071 32.500 -0.603 0.000 0.721 229 K HN 0.327 nan 8.250 nan 0.000 0.447 230 R N 0.600 121.001 120.500 -0.165 0.000 2.427 230 R HA 0.071 4.410 4.340 -0.001 0.000 0.262 230 R C 0.369 176.619 176.300 -0.083 0.000 0.943 230 R CA -0.132 55.918 56.100 -0.083 0.000 1.081 230 R CB 0.691 30.929 30.300 -0.104 0.000 1.166 230 R HN 0.078 nan 8.270 nan 0.000 0.534 231 S N -0.302 115.336 115.700 -0.104 0.000 2.713 231 S HA 0.354 4.824 4.470 -0.001 0.000 0.283 231 S C -2.016 172.449 174.600 -0.225 0.000 1.161 231 S CA -1.467 56.643 58.200 -0.151 0.000 0.999 231 S CB 1.904 65.001 63.200 -0.173 0.000 1.039 231 S HN -0.266 nan 8.310 nan 0.000 0.548 232 P HA -0.021 nan 4.420 nan 0.000 0.221 232 P C 1.276 178.084 177.300 -0.820 0.000 1.145 232 P CA 0.410 63.091 63.100 -0.699 0.000 0.795 232 P CB 0.018 31.040 31.700 -1.130 0.000 0.775 233 V N -1.813 117.652 119.914 -0.748 0.000 3.510 233 V HA -0.028 4.092 4.120 -0.001 0.000 0.270 233 V C 1.119 177.223 176.094 0.016 0.000 1.201 233 V CA 1.045 63.109 62.300 -0.393 0.000 1.166 233 V CB -0.779 30.929 31.823 -0.191 0.000 0.825 233 V HN 0.329 nan 8.190 nan 0.000 0.484 234 W N -0.477 120.688 121.300 -0.225 0.000 2.835 234 W HA 0.043 4.702 4.660 -0.002 0.000 0.278 234 W C 1.843 178.291 176.519 -0.118 0.000 1.075 234 W CA 0.866 58.139 57.345 -0.120 0.000 1.439 234 W CB 0.580 30.008 29.460 -0.054 0.000 0.927 234 W HN 0.425 nan 8.180 nan 0.000 0.604 235 T N -1.849 112.622 114.554 -0.138 0.000 3.022 235 T HA 0.094 4.444 4.350 -0.001 0.000 0.250 235 T C 1.130 175.714 174.700 -0.193 0.000 1.060 235 T CA 0.642 62.638 62.100 -0.174 0.000 1.013 235 T CB -0.036 68.774 68.868 -0.097 0.000 0.982 235 T HN -0.020 nan 8.240 nan 0.000 0.508 236 S N 1.610 117.181 115.700 -0.215 0.000 2.686 236 S HA 0.352 4.822 4.470 -0.001 0.000 0.270 236 S C 1.453 175.937 174.600 -0.193 0.000 1.194 236 S CA 0.130 58.228 58.200 -0.171 0.000 0.990 236 S CB 1.041 64.166 63.200 -0.125 0.000 1.029 236 S HN 0.410 nan 8.310 nan 0.000 0.560 237 T N -2.892 111.523 114.554 -0.232 0.000 3.081 237 T HA 0.102 4.451 4.350 -0.001 0.000 0.255 237 T C 0.419 174.970 174.700 -0.248 0.000 1.113 237 T CA 0.676 62.511 62.100 -0.441 0.000 1.082 237 T CB -0.551 67.906 68.868 -0.686 0.000 0.939 237 T HN 0.619 nan 8.240 nan 0.000 0.506 238 D N 3.032 123.313 120.400 -0.199 0.000 2.845 238 D HA 0.234 4.874 4.640 -0.001 0.000 0.235 238 D C -0.020 176.359 176.300 0.131 0.000 1.158 238 D CA -0.097 53.820 54.000 -0.139 0.000 0.990 238 D CB -0.443 40.119 40.800 -0.396 0.000 1.094 238 D HN 0.598 nan 8.370 nan 0.000 0.486 239 T N -3.589 111.038 114.554 0.121 0.000 2.864 239 T HA 0.613 4.962 4.350 -0.001 0.000 0.299 239 T C 1.127 175.913 174.700 0.144 0.000 1.166 239 T CA -0.395 61.783 62.100 0.130 0.000 1.007 239 T CB 1.298 70.157 68.868 -0.015 0.000 1.219 239 T HN -0.130 nan 8.240 nan 0.000 0.506 240 A N 0.821 123.730 122.820 0.149 0.000 1.930 240 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 240 A C 2.350 179.939 177.584 0.009 0.000 1.175 240 A CA 1.719 53.846 52.037 0.150 0.000 0.627 240 A CB -0.876 18.269 19.000 0.243 0.000 0.815 240 A HN 0.938 nan 8.150 nan 0.000 0.443 241 R N -1.813 118.586 120.500 -0.168 0.000 2.096 241 R HA -0.244 4.096 4.340 -0.001 0.000 0.240 241 R C 2.065 178.219 176.300 -0.243 0.000 1.139 241 R CA 2.295 58.147 56.100 -0.413 0.000 0.952 241 R CB -0.579 29.116 30.300 -1.009 0.000 0.854 241 R HN 0.592 nan 8.270 nan 0.000 0.436 242 Y N 1.689 121.844 120.300 -0.241 0.000 2.163 242 Y HA -0.176 4.373 4.550 -0.002 0.000 0.288 242 Y C 1.682 177.538 175.900 -0.073 0.000 1.136 242 Y CA 1.982 59.987 58.100 -0.157 0.000 1.147 242 Y CB -0.251 38.143 38.460 -0.111 0.000 0.987 242 Y HN 0.162 nan 8.280 nan 0.000 0.509 243 D N -0.085 120.278 120.400 -0.062 0.000 2.264 243 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 243 D C 1.978 178.221 176.300 -0.095 0.000 0.966 243 D CA 0.837 54.793 54.000 -0.074 0.000 0.864 243 D CB -0.260 40.603 40.800 0.105 0.000 0.933 243 D HN 0.376 nan 8.370 nan 0.000 0.499 244 L N 0.505 121.672 121.223 -0.094 0.000 2.240 244 L HA 0.040 4.379 4.340 -0.001 0.000 0.211 244 L C 0.891 177.678 176.870 -0.138 0.000 1.106 244 L CA 0.362 55.166 54.840 -0.062 0.000 0.793 244 L CB -0.337 41.700 42.059 -0.037 0.000 0.927 244 L HN -0.114 nan 8.230 nan 0.000 0.446 245 S N -2.176 113.377 115.700 -0.245 0.000 2.600 245 S HA 0.110 4.580 4.470 -0.001 0.000 0.265 245 S C 1.424 175.910 174.600 -0.189 0.000 1.325 245 S CA -0.112 57.932 58.200 -0.259 0.000 1.002 245 S CB 1.075 64.084 63.200 -0.317 0.000 0.921 245 S HN 0.022 nan 8.310 nan 0.000 0.554 246 V N 2.147 121.973 119.914 -0.146 0.000 2.343 246 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 246 V C 2.772 178.803 176.094 -0.105 0.000 1.051 246 V CA 2.427 64.674 62.300 -0.088 0.000 1.036 246 V CB -1.306 30.427 31.823 -0.150 0.000 0.654 246 V HN 0.972 nan 8.190 nan 0.000 0.451 247 S N 0.372 115.980 115.700 -0.153 0.000 2.368 247 S HA -0.094 4.376 4.470 -0.001 0.000 0.224 247 S C 2.040 176.511 174.600 -0.216 0.000 1.029 247 S CA 1.326 59.444 58.200 -0.136 0.000 0.988 247 S CB -0.568 62.566 63.200 -0.111 0.000 0.838 247 S HN 0.689 nan 8.310 nan 0.000 0.462 248 G N 1.062 109.578 108.800 -0.473 0.000 2.403 248 G HA2 0.044 4.003 3.960 -0.001 0.000 0.216 248 G HA3 0.044 4.003 3.960 -0.001 0.000 0.216 248 G C 1.518 176.253 174.900 -0.275 0.000 1.154 248 G CA 0.767 45.411 45.100 -0.760 0.000 0.784 248 G HN 0.551 nan 8.290 nan 0.000 0.538 249 A N 0.779 123.496 122.820 -0.171 0.000 1.930 249 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 249 A C 2.113 179.696 177.584 -0.002 0.000 1.175 249 A CA 1.954 53.961 52.037 -0.049 0.000 0.627 249 A CB -0.397 18.595 19.000 -0.014 0.000 0.815 249 A HN 0.479 nan 8.150 nan 0.000 0.443 250 E N -0.023 120.174 120.200 -0.004 0.000 2.077 250 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 250 E C 2.049 178.690 176.600 0.068 0.000 0.989 250 E CA 1.442 57.861 56.400 0.032 0.000 0.800 250 E CB -0.147 29.570 29.700 0.027 0.000 0.746 250 E HN 0.608 nan 8.360 nan 0.000 0.452 251 K N 0.545 120.996 120.400 0.084 0.000 2.063 251 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 251 K C 2.343 179.108 176.600 0.276 0.000 1.048 251 K CA 1.276 57.670 56.287 0.179 0.000 0.928 251 K CB -0.203 32.425 32.500 0.213 0.000 0.713 251 K HN 0.251 nan 8.250 nan 0.000 0.442 252 L N 1.219 122.562 121.223 0.200 0.000 2.046 252 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 252 L C 1.590 178.422 176.870 -0.065 0.000 1.077 252 L CA 1.470 56.387 54.840 0.130 0.000 0.747 252 L CB -0.341 41.761 42.059 0.072 0.000 0.896 252 L HN 0.244 nan 8.230 nan 0.000 0.432 253 N N -0.235 118.466 118.700 0.002 0.000 2.289 253 N HA -0.186 4.554 4.740 -0.001 0.000 0.184 253 N C 1.744 177.273 175.510 0.032 0.000 1.016 253 N CA 0.834 53.873 53.050 -0.017 0.000 0.872 253 N CB -0.247 38.241 38.487 0.001 0.000 0.973 253 N HN 0.436 nan 8.380 nan 0.000 0.433 254 Q N -0.580 119.293 119.800 0.122 0.000 2.291 254 Q HA -0.102 4.238 4.340 -0.001 0.000 0.206 254 Q C 1.636 177.796 176.000 0.266 0.000 0.976 254 Q CA 0.899 56.809 55.803 0.178 0.000 0.875 254 Q CB -0.058 28.802 28.738 0.204 0.000 0.927 254 Q HN 0.741 nan 8.270 nan 0.000 0.450 255 W N -1.595 119.761 121.300 0.093 0.000 2.835 255 W HA 0.289 4.948 4.660 -0.002 0.000 0.278 255 W C -0.140 176.447 176.519 0.114 0.000 1.075 255 W CA -0.112 57.295 57.345 0.103 0.000 1.439 255 W CB 0.272 29.806 29.460 0.123 0.000 0.927 255 W HN -0.305 nan 8.180 nan 0.000 0.604 256 V N 4.545 124.172 119.914 -0.478 0.000 2.322 256 V HA 0.182 4.302 4.120 -0.001 0.000 0.258 256 V C -0.115 175.890 176.094 -0.149 0.000 1.074 256 V CA 0.336 62.350 62.300 -0.477 0.000 0.909 256 V CB 0.038 31.471 31.823 -0.649 0.000 1.090 256 V HN 0.045 nan 8.190 nan 0.000 0.486 257 Q N 2.436 122.206 119.800 -0.050 0.000 2.306 257 Q HA 0.786 5.125 4.340 -0.001 0.000 0.269 257 Q C 0.042 176.015 176.000 -0.045 0.000 1.053 257 Q CA -0.848 54.944 55.803 -0.019 0.000 0.879 257 Q CB 2.050 30.799 28.738 0.018 0.000 1.344 257 Q HN 0.752 nan 8.270 nan 0.000 0.464 258 A N 1.100 123.841 122.820 -0.131 0.000 2.450 258 A HA 0.281 4.601 4.320 -0.001 0.000 0.255 258 A C -0.038 177.524 177.584 -0.037 0.000 1.096 258 A CA -0.055 51.791 52.037 -0.317 0.000 0.778 258 A CB 0.457 19.109 19.000 -0.580 0.000 1.031 258 A HN 0.496 nan 8.150 nan 0.000 0.494 259 S N 3.148 118.944 115.700 0.160 0.000 2.537 259 S HA 0.467 4.936 4.470 -0.001 0.000 0.275 259 S C -1.289 173.353 174.600 0.071 0.000 1.272 259 S CA -1.346 56.919 58.200 0.109 0.000 1.050 259 S CB 0.815 64.085 63.200 0.117 0.000 0.961 259 S HN 0.562 nan 8.310 nan 0.000 0.496 260 P HA 0.023 nan 4.420 nan 0.000 0.237 260 P C 0.128 177.356 177.300 -0.121 0.000 1.178 260 P CA 0.579 63.643 63.100 -0.059 0.000 0.766 260 P CB 0.026 31.689 31.700 -0.062 0.000 0.876 261 N N -0.524 118.098 118.700 -0.130 0.000 2.280 261 N HA 0.060 4.800 4.740 -0.001 0.000 0.192 261 N C 0.060 175.494 175.510 -0.126 0.000 1.109 261 N CA 0.507 53.430 53.050 -0.212 0.000 0.855 261 N CB 0.482 38.702 38.487 -0.445 0.000 0.974 261 N HN 0.110 nan 8.380 nan 0.000 0.482 262 T N 0.284 114.757 114.554 -0.134 0.000 2.876 262 T HA 0.376 4.726 4.350 -0.001 0.000 0.289 262 T C -0.745 173.743 174.700 -0.353 0.000 1.014 262 T CA -0.441 61.525 62.100 -0.223 0.000 0.986 262 T CB 1.383 70.033 68.868 -0.364 0.000 1.021 262 T HN -0.086 nan 8.240 nan 0.000 0.458 263 Y N 1.501 121.629 120.300 -0.285 0.000 2.304 263 Y HA 0.458 5.008 4.550 -0.001 0.000 0.328 263 Y C -0.338 175.289 175.900 -0.454 0.000 1.123 263 Y CA -0.451 57.520 58.100 -0.216 0.000 1.218 263 Y CB 0.632 39.035 38.460 -0.095 0.000 1.207 263 Y HN 0.552 nan 8.280 nan 0.000 0.495 264 Y N 3.267 123.453 120.300 -0.189 0.000 2.341 264 Y HA 0.562 5.111 4.550 -0.001 0.000 0.338 264 Y C -1.043 174.737 175.900 -0.200 0.000 0.965 264 Y CA -0.973 56.843 58.100 -0.472 0.000 1.108 264 Y CB 1.160 38.764 38.460 -1.427 0.000 1.180 264 Y HN 0.351 nan 8.280 nan 0.000 0.458 265 L N 3.147 124.436 121.223 0.110 0.000 2.365 265 L HA 0.713 5.052 4.340 -0.001 0.000 0.273 265 L C -0.373 176.706 176.870 0.348 0.000 1.000 265 L CA -0.489 54.446 54.840 0.158 0.000 0.819 265 L CB 2.229 44.332 42.059 0.074 0.000 1.284 265 L HN 0.645 nan 8.230 nan 0.000 0.418 266 S N 1.233 117.074 115.700 0.235 0.000 2.521 266 S HA 0.816 5.286 4.470 -0.001 0.000 0.295 266 S C -1.025 173.576 174.600 0.001 0.000 1.098 266 S CA -0.611 57.768 58.200 0.297 0.000 0.999 266 S CB 1.071 64.461 63.200 0.316 0.000 1.034 266 S HN 0.216 nan 8.310 nan 0.000 0.483 267 F N 1.383 121.466 119.950 0.220 0.000 2.467 267 F HA 0.607 5.134 4.527 -0.001 0.000 0.336 267 F C 0.607 176.514 175.800 0.178 0.000 1.123 267 F CA -0.361 57.760 58.000 0.203 0.000 0.964 267 F CB 2.403 41.509 39.000 0.176 0.000 1.136 267 F HN 0.619 nan 8.300 nan 0.000 0.447 268 S N 0.835 116.732 115.700 0.328 0.000 2.638 268 S HA 0.782 5.252 4.470 -0.001 0.000 0.298 268 S C -0.354 174.384 174.600 0.229 0.000 1.111 268 S CA -0.781 57.548 58.200 0.215 0.000 1.027 268 S CB 1.730 65.006 63.200 0.126 0.000 1.064 268 S HN 0.642 nan 8.310 nan 0.000 0.525 269 T N -0.163 114.476 114.554 0.143 0.000 2.900 269 T HA 0.800 5.150 4.350 -0.001 0.000 0.295 269 T C -1.336 173.412 174.700 0.079 0.000 1.044 269 T CA -1.008 61.157 62.100 0.108 0.000 0.995 269 T CB 1.688 70.594 68.868 0.063 0.000 1.072 269 T HN 0.614 nan 8.240 nan 0.000 0.473 270 E N 0.473 120.714 120.200 0.069 0.000 2.352 270 E HA 0.702 5.051 4.350 -0.001 0.000 0.280 270 E C -0.755 175.887 176.600 0.070 0.000 0.930 270 E CA -1.069 55.369 56.400 0.063 0.000 0.765 270 E CB 1.867 31.603 29.700 0.060 0.000 1.219 270 E HN 0.521 nan 8.360 nan 0.000 0.434 271 R N 0.822 121.373 120.500 0.084 0.000 2.579 271 R HA 0.331 4.670 4.340 -0.001 0.000 0.386 271 R C -1.286 175.088 176.300 0.124 0.000 1.065 271 R CA 0.436 56.592 56.100 0.095 0.000 1.143 271 R CB 0.455 30.802 30.300 0.079 0.000 1.357 271 R HN 0.863 nan 8.270 nan 0.000 0.644 272 T N -2.645 112.001 114.554 0.152 0.000 2.865 272 T HA 0.606 4.956 4.350 -0.001 0.000 0.294 272 T C -0.807 174.030 174.700 0.228 0.000 1.119 272 T CA -0.753 61.446 62.100 0.165 0.000 1.007 272 T CB 1.489 70.462 68.868 0.174 0.000 1.225 272 T HN 0.146 nan 8.240 nan 0.000 0.515 273 Y N -0.921 119.462 120.300 0.137 0.000 2.570 273 Y HA 0.782 5.331 4.550 -0.000 0.000 0.345 273 Y C -0.173 175.659 175.900 -0.114 0.000 1.014 273 Y CA -1.637 56.482 58.100 0.031 0.000 1.063 273 Y CB 1.464 39.941 38.460 0.028 0.000 1.272 273 Y HN 0.910 nan 8.280 nan 0.000 0.477 274 R N 1.831 122.285 120.500 -0.077 0.000 2.297 274 R HA 0.547 4.887 4.340 -0.001 0.000 0.308 274 R C 0.251 176.622 176.300 0.117 0.000 1.029 274 R CA -0.276 55.653 56.100 -0.285 0.000 0.929 274 R CB 0.648 30.771 30.300 -0.294 0.000 1.046 274 R HN 1.135 nan 8.270 nan 0.000 0.461 275 G N 1.317 110.234 108.800 0.195 0.000 2.651 275 G HA2 0.311 4.270 3.960 -0.001 0.000 0.260 275 G HA3 0.311 4.270 3.960 -0.001 0.000 0.260 275 G C 0.286 175.246 174.900 0.101 0.000 1.216 275 G CA 0.041 45.250 45.100 0.183 0.000 0.913 275 G HN 0.732 nan 8.290 nan 0.000 0.535 276 A N -0.702 122.148 122.820 0.050 0.000 2.348 276 A HA 0.367 4.687 4.320 -0.001 0.000 0.224 276 A C 1.902 179.509 177.584 0.038 0.000 1.227 276 A CA 0.189 52.246 52.037 0.033 0.000 0.885 276 A CB -0.034 18.969 19.000 0.005 0.000 0.933 276 A HN 0.357 nan 8.150 nan 0.000 0.506 277 L N -0.191 121.068 121.223 0.060 0.000 2.071 277 L HA 0.055 4.394 4.340 -0.001 0.000 0.201 277 L C 2.159 179.064 176.870 0.058 0.000 1.076 277 L CA 2.581 57.457 54.840 0.059 0.000 0.755 277 L CB -1.163 40.943 42.059 0.079 0.000 0.915 277 L HN 0.514 nan 8.230 nan 0.000 0.445 278 T N -5.106 109.494 114.554 0.076 0.000 3.262 278 T HA 0.471 4.820 4.350 -0.001 0.000 0.300 278 T C 1.047 175.781 174.700 0.057 0.000 0.959 278 T CA 0.285 62.417 62.100 0.054 0.000 0.936 278 T CB 0.441 69.333 68.868 0.041 0.000 1.169 278 T HN 0.432 nan 8.240 nan 0.000 0.532 279 G N 1.839 110.685 108.800 0.077 0.000 2.132 279 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.234 279 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.234 279 G C -0.098 174.852 174.900 0.083 0.000 0.989 279 G CA -0.268 44.874 45.100 0.070 0.000 0.676 279 G HN 0.613 nan 8.290 nan 0.000 0.522 280 N N 0.466 119.213 118.700 0.079 0.000 2.399 280 N HA 0.352 5.091 4.740 -0.001 0.000 0.250 280 N C 0.166 175.620 175.510 -0.094 0.000 1.272 280 N CA 0.184 53.220 53.050 -0.024 0.000 0.928 280 N CB 0.241 38.610 38.487 -0.196 0.000 1.158 280 N HN 0.408 nan 8.380 nan 0.000 0.463 281 H N 0.449 119.333 119.070 -0.311 0.000 2.472 281 H HA 0.324 4.879 4.556 -0.002 0.000 0.338 281 H C -0.710 174.269 175.328 -0.582 0.000 1.133 281 H CA -0.219 55.668 56.048 -0.269 0.000 1.216 281 H CB 0.960 30.637 29.762 -0.141 0.000 1.497 281 H HN 0.434 nan 8.280 nan 0.000 0.500 282 Y N 1.231 121.246 120.300 -0.475 0.000 2.536 282 Y HA 0.238 4.788 4.550 -0.001 0.000 0.347 282 Y C -2.181 173.467 175.900 -0.421 0.000 1.000 282 Y CA -2.886 54.896 58.100 -0.530 0.000 1.051 282 Y CB 1.392 39.334 38.460 -0.863 0.000 1.259 282 Y HN 0.473 nan 8.280 nan 0.000 0.468 283 P HA 0.061 nan 4.420 nan 0.000 0.271 283 P C -0.716 176.716 177.300 0.219 0.000 1.216 283 P CA -0.011 63.145 63.100 0.092 0.000 0.771 283 P CB 1.118 32.875 31.700 0.095 0.000 0.864 284 E N 1.693 122.033 120.200 0.233 0.000 2.371 284 E HA 0.208 4.557 4.350 -0.001 0.000 0.257 284 E C 0.318 177.025 176.600 0.179 0.000 1.134 284 E CA -0.838 55.726 56.400 0.273 0.000 0.919 284 E CB 0.412 30.235 29.700 0.206 0.000 1.025 284 E HN 0.462 nan 8.360 nan 0.000 0.438 285 L N -1.274 120.033 121.223 0.140 0.000 2.456 285 L HA 0.353 4.692 4.340 -0.001 0.000 0.272 285 L C 0.842 177.765 176.870 0.088 0.000 1.189 285 L CA 0.283 55.182 54.840 0.098 0.000 0.846 285 L CB 0.156 42.255 42.059 0.066 0.000 1.111 285 L HN 0.822 nan 8.230 nan 0.000 0.475 286 G N 2.551 111.399 108.800 0.081 0.000 2.234 286 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.235 286 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.235 286 G C 0.270 175.218 174.900 0.080 0.000 0.997 286 G CA 0.218 45.364 45.100 0.076 0.000 0.623 286 G HN 0.860 nan 8.290 nan 0.000 0.514 287 M N 2.298 121.951 119.600 0.089 0.000 2.250 287 M HA 0.312 4.792 4.480 -0.001 0.000 0.337 287 M C 1.008 177.364 176.300 0.093 0.000 1.161 287 M CA 0.242 55.596 55.300 0.090 0.000 1.088 287 M CB 0.104 32.762 32.600 0.097 0.000 1.639 287 M HN 0.561 nan 8.290 nan 0.000 0.447 288 N N 4.240 123.000 118.700 0.101 0.000 2.356 288 N HA 0.066 4.806 4.740 -0.001 0.000 0.252 288 N C 0.631 176.218 175.510 0.127 0.000 1.241 288 N CA 0.454 53.574 53.050 0.116 0.000 0.861 288 N CB 0.638 39.205 38.487 0.133 0.000 1.075 288 N HN 0.730 nan 8.380 nan 0.000 0.461 289 A N 2.905 125.799 122.820 0.123 0.000 1.917 289 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 289 A C 1.814 179.471 177.584 0.122 0.000 1.182 289 A CA 1.460 53.565 52.037 0.112 0.000 0.633 289 A CB -1.148 17.916 19.000 0.107 0.000 0.819 289 A HN 0.818 nan 8.150 nan 0.000 0.448 290 F N 1.153 121.133 119.950 0.051 0.000 2.069 290 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 290 F C 2.672 178.506 175.800 0.057 0.000 1.113 290 F CA 2.064 60.093 58.000 0.048 0.000 1.214 290 F CB -0.479 38.546 39.000 0.041 0.000 0.978 290 F HN 0.202 nan 8.300 nan 0.000 0.474 291 S N 0.348 116.129 115.700 0.135 0.000 2.368 291 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 291 S C 2.295 176.884 174.600 -0.019 0.000 1.030 291 S CA 1.052 59.285 58.200 0.054 0.000 0.999 291 S CB -0.917 62.377 63.200 0.156 0.000 0.844 291 S HN 0.543 nan 8.310 nan 0.000 0.459 292 A N 0.834 123.667 122.820 0.021 0.000 1.908 292 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 292 A C 2.283 179.862 177.584 -0.009 0.000 1.181 292 A CA 1.745 53.799 52.037 0.029 0.000 0.627 292 A CB -0.666 18.370 19.000 0.060 0.000 0.818 292 A HN 0.379 nan 8.150 nan 0.000 0.445 293 V N -1.252 118.622 119.914 -0.067 0.000 2.500 293 V HA -0.080 4.040 4.120 -0.001 0.000 0.243 293 V C 2.316 178.320 176.094 -0.150 0.000 1.039 293 V CA 1.610 63.860 62.300 -0.084 0.000 1.053 293 V CB -0.052 31.724 31.823 -0.078 0.000 0.695 293 V HN 0.328 nan 8.190 nan 0.000 0.463 294 V N -1.650 118.065 119.914 -0.332 0.000 2.949 294 V HA -0.046 4.073 4.120 -0.001 0.000 0.245 294 V C 1.972 177.931 176.094 -0.225 0.000 1.086 294 V CA 1.463 63.533 62.300 -0.383 0.000 1.097 294 V CB 0.251 31.554 31.823 -0.867 0.000 0.762 294 V HN 0.603 nan 8.190 nan 0.000 0.470 295 C N -0.332 118.867 119.300 -0.167 0.000 2.378 295 C HA 0.446 4.905 4.460 -0.001 0.000 0.389 295 C C 2.975 178.014 174.990 0.081 0.000 1.394 295 C CA 0.197 59.216 59.018 0.002 0.000 2.275 295 C CB -0.399 27.376 27.740 0.059 0.000 2.567 295 C HN 0.498 nan 8.230 nan 0.000 0.556 296 A N 2.455 125.301 122.820 0.043 0.000 1.892 296 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 296 A C -0.040 177.553 177.584 0.015 0.000 1.188 296 A CA 2.188 54.250 52.037 0.041 0.000 0.631 296 A CB -1.911 17.108 19.000 0.032 0.000 0.822 296 A HN 0.455 nan 8.150 nan 0.000 0.447 297 P HA -0.179 nan 4.420 nan 0.000 0.216 297 P C 1.486 178.787 177.300 0.002 0.000 1.153 297 P CA 1.271 64.356 63.100 -0.026 0.000 0.858 297 P CB -0.143 31.573 31.700 0.026 0.000 0.789 298 F N -0.118 119.806 119.950 -0.044 0.000 2.113 298 F HA -0.124 4.401 4.527 -0.003 0.000 0.297 298 F C 2.000 177.804 175.800 0.007 0.000 1.103 298 F CA 1.347 59.337 58.000 -0.016 0.000 1.248 298 F CB -0.860 38.123 39.000 -0.027 0.000 0.999 298 F HN -0.278 nan 8.300 nan 0.000 0.475 299 L N 0.028 121.329 121.223 0.131 0.000 2.079 299 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 299 L C 2.492 179.326 176.870 -0.059 0.000 1.081 299 L CA 1.409 56.278 54.840 0.049 0.000 0.752 299 L CB -1.319 40.808 42.059 0.114 0.000 0.896 299 L HN 0.366 nan 8.230 nan 0.000 0.433 300 G N -1.793 106.952 108.800 -0.092 0.000 2.920 300 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.208 300 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.208 300 G C 1.282 176.078 174.900 -0.173 0.000 1.159 300 G CA 0.756 45.784 45.100 -0.120 0.000 0.784 300 G HN 0.496 nan 8.290 nan 0.000 0.535 301 S N -1.899 113.676 115.700 -0.209 0.000 2.651 301 S HA 0.227 4.697 4.470 -0.001 0.000 0.259 301 S C 0.233 174.697 174.600 -0.227 0.000 1.073 301 S CA -0.577 57.501 58.200 -0.203 0.000 1.090 301 S CB -0.098 62.986 63.200 -0.194 0.000 1.042 301 S HN 0.161 nan 8.310 nan 0.000 0.581 302 Y N 3.879 123.867 120.300 -0.521 0.000 2.465 302 Y HA 0.559 5.107 4.550 -0.002 0.000 0.331 302 Y C 0.141 175.841 175.900 -0.335 0.000 1.102 302 Y CA -0.257 57.489 58.100 -0.590 0.000 1.358 302 Y CB 0.404 38.167 38.460 -1.162 0.000 1.213 302 Y HN 0.161 nan 8.280 nan 0.000 0.525 303 R N 4.531 124.519 120.500 -0.853 0.000 2.686 303 R HA 0.356 4.696 4.340 -0.001 0.000 0.283 303 R C -1.386 174.380 176.300 -0.890 0.000 0.978 303 R CA -1.095 54.602 56.100 -0.671 0.000 0.897 303 R CB 1.511 31.602 30.300 -0.349 0.000 1.192 303 R HN 0.589 nan 8.270 nan 0.000 0.457 304 N N 3.059 121.364 118.700 -0.658 0.000 2.607 304 N HA 0.203 4.943 4.740 -0.001 0.000 0.271 304 N C -2.421 172.919 175.510 -0.283 0.000 1.142 304 N CA -1.938 50.830 53.050 -0.471 0.000 0.810 304 N CB 1.834 40.086 38.487 -0.393 0.000 1.306 304 N HN 0.188 nan 8.380 nan 0.000 0.536 305 P HA -0.131 nan 4.420 nan 0.000 0.216 305 P C 1.118 178.345 177.300 -0.121 0.000 1.157 305 P CA 1.787 64.800 63.100 -0.145 0.000 0.880 305 P CB 0.318 31.952 31.700 -0.111 0.000 0.791 306 T N -0.832 113.657 114.554 -0.107 0.000 2.759 306 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 306 T C 1.414 176.057 174.700 -0.095 0.000 1.042 306 T CA 1.157 63.208 62.100 -0.081 0.000 1.140 306 T CB -0.639 68.193 68.868 -0.061 0.000 0.864 306 T HN -0.007 nan 8.240 nan 0.000 0.455 307 L N -0.108 121.033 121.223 -0.136 0.000 2.567 307 L HA 0.378 4.717 4.340 -0.001 0.000 0.225 307 L C 1.834 178.570 176.870 -0.223 0.000 1.119 307 L CA 0.633 55.370 54.840 -0.171 0.000 0.871 307 L CB -0.385 41.553 42.059 -0.201 0.000 1.036 307 L HN 0.428 nan 8.230 nan 0.000 0.459 308 G N -0.063 108.616 108.800 -0.201 0.000 2.143 308 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 308 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 308 G C 0.305 175.021 174.900 -0.306 0.000 0.991 308 G CA -0.082 44.912 45.100 -0.177 0.000 0.689 308 G HN 0.134 nan 8.290 nan 0.000 0.522 309 I N 2.422 122.710 120.570 -0.471 0.000 2.347 309 I HA 0.328 4.497 4.170 -0.001 0.000 0.294 309 I C 0.530 176.448 176.117 -0.333 0.000 1.090 309 I CA -0.443 60.446 61.300 -0.686 0.000 1.314 309 I CB -0.148 37.450 38.000 -0.671 0.000 1.423 309 I HN 0.410 nan 8.210 nan 0.000 0.503 310 D N 3.773 124.106 120.400 -0.112 0.000 2.726 310 D HA 0.195 4.834 4.640 -0.001 0.000 0.241 310 D C 0.453 176.805 176.300 0.087 0.000 1.150 310 D CA -0.485 53.508 54.000 -0.012 0.000 1.089 310 D CB 0.148 40.959 40.800 0.017 0.000 1.260 310 D HN 0.206 nan 8.370 nan 0.000 0.637 311 D N -0.809 119.630 120.400 0.065 0.000 2.158 311 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 311 D C 1.807 178.151 176.300 0.073 0.000 0.995 311 D CA 1.333 55.373 54.000 0.068 0.000 0.846 311 D CB -0.034 40.801 40.800 0.058 0.000 0.941 311 D HN 0.229 nan 8.370 nan 0.000 0.456 312 R N -0.781 119.780 120.500 0.101 0.000 2.285 312 R HA -0.069 4.270 4.340 -0.001 0.000 0.213 312 R C 0.994 177.252 176.300 -0.069 0.000 1.068 312 R CA 0.674 56.779 56.100 0.008 0.000 1.004 312 R CB -0.093 30.201 30.300 -0.009 0.000 0.873 312 R HN 0.350 nan 8.270 nan 0.000 0.467 313 W N -0.136 121.107 121.300 -0.094 0.000 3.197 313 W HA 0.204 4.866 4.660 0.003 0.000 0.274 313 W C 1.244 177.679 176.519 -0.140 0.000 1.297 313 W CA -0.093 57.195 57.345 -0.096 0.000 1.662 313 W CB 0.121 29.543 29.460 -0.063 0.000 1.106 313 W HN -0.020 nan 8.180 nan 0.000 0.663 314 L N -0.137 121.076 121.223 -0.017 0.000 2.109 314 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 314 L C 1.365 177.994 176.870 -0.401 0.000 1.086 314 L CA 0.903 55.650 54.840 -0.154 0.000 0.760 314 L CB -0.726 41.285 42.059 -0.080 0.000 0.910 314 L HN -0.095 nan 8.230 nan 0.000 0.437 315 E N 1.737 121.526 120.200 -0.685 0.000 2.414 315 E HA 0.043 4.392 4.350 -0.001 0.000 0.263 315 E C -0.526 175.955 176.600 -0.198 0.000 1.000 315 E CA 0.026 56.077 56.400 -0.583 0.000 0.914 315 E CB 0.474 29.926 29.700 -0.413 0.000 0.948 315 E HN 0.443 nan 8.360 nan 0.000 0.444 316 N N 1.266 119.921 118.700 -0.074 0.000 2.934 316 N HA 0.152 4.891 4.740 -0.001 0.000 0.253 316 N C -1.252 174.282 175.510 0.040 0.000 1.466 316 N CA -0.615 52.431 53.050 -0.007 0.000 0.858 316 N CB 0.887 39.383 38.487 0.015 0.000 1.459 316 N HN 0.326 nan 8.380 nan 0.000 0.532 317 D N -1.996 118.443 120.400 0.064 0.000 2.462 317 D HA 0.268 4.907 4.640 -0.001 0.000 0.221 317 D C 1.012 177.379 176.300 0.111 0.000 1.173 317 D CA 0.185 54.242 54.000 0.096 0.000 0.831 317 D CB -0.335 40.547 40.800 0.137 0.000 1.001 317 D HN 1.066 nan 8.370 nan 0.000 0.499 318 G N 0.152 109.003 108.800 0.086 0.000 2.234 318 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 318 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 318 G C 0.683 175.635 174.900 0.087 0.000 0.997 318 G CA 0.346 45.503 45.100 0.095 0.000 0.623 318 G HN 0.332 nan 8.290 nan 0.000 0.514 319 I N -0.595 119.986 120.570 0.017 0.000 4.547 319 I HA 0.300 4.469 4.170 -0.001 0.000 0.303 319 I C 0.599 176.696 176.117 -0.033 0.000 1.188 319 I CA 0.604 61.877 61.300 -0.046 0.000 1.320 319 I CB 0.587 38.355 38.000 -0.387 0.000 1.495 319 I HN 0.028 nan 8.210 nan 0.000 0.462 320 V N 2.384 122.261 119.914 -0.062 0.000 2.680 320 V HA 0.354 4.473 4.120 -0.001 0.000 0.309 320 V C -0.570 175.549 176.094 0.041 0.000 1.052 320 V CA -0.871 61.439 62.300 0.018 0.000 0.908 320 V CB 1.855 33.691 31.823 0.021 0.000 1.001 320 V HN 0.258 nan 8.190 nan 0.000 0.431 321 N N 2.040 120.777 118.700 0.062 0.000 2.468 321 N HA 0.154 4.893 4.740 -0.001 0.000 0.265 321 N C 1.171 176.622 175.510 -0.098 0.000 1.199 321 N CA 0.046 53.104 53.050 0.013 0.000 0.928 321 N CB 0.779 39.341 38.487 0.126 0.000 1.059 321 N HN 0.709 nan 8.380 nan 0.000 0.467 322 T N 0.440 114.931 114.554 -0.105 0.000 2.737 322 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 322 T C 1.816 176.405 174.700 -0.186 0.000 1.040 322 T CA 0.845 62.883 62.100 -0.103 0.000 1.142 322 T CB -0.111 68.711 68.868 -0.076 0.000 0.861 322 T HN 0.395 nan 8.240 nan 0.000 0.456 323 V N 1.069 120.783 119.914 -0.335 0.000 2.720 323 V HA -0.114 4.005 4.120 -0.001 0.000 0.256 323 V C 2.448 178.259 176.094 -0.471 0.000 1.082 323 V CA 2.031 64.062 62.300 -0.448 0.000 1.101 323 V CB -0.458 30.936 31.823 -0.715 0.000 0.693 323 V HN 0.517 nan 8.190 nan 0.000 0.479 324 S N -1.047 114.373 115.700 -0.468 0.000 2.522 324 S HA 0.010 4.479 4.470 -0.001 0.000 0.227 324 S C 1.693 176.219 174.600 -0.123 0.000 0.986 324 S CA 1.039 59.049 58.200 -0.317 0.000 0.929 324 S CB -0.234 62.835 63.200 -0.219 0.000 0.769 324 S HN 0.683 nan 8.310 nan 0.000 0.529 325 M N 1.896 121.444 119.600 -0.087 0.000 2.476 325 M HA 0.066 4.546 4.480 -0.001 0.000 0.262 325 M C 1.685 178.026 176.300 0.067 0.000 1.111 325 M CA 0.535 55.852 55.300 0.029 0.000 1.127 325 M CB -0.374 32.251 32.600 0.042 0.000 1.376 325 M HN 0.333 nan 8.290 nan 0.000 0.465 326 N N 1.258 119.928 118.700 -0.050 0.000 2.459 326 N HA 0.049 4.788 4.740 -0.001 0.000 0.181 326 N C 0.553 175.888 175.510 -0.293 0.000 1.046 326 N CA 1.269 54.271 53.050 -0.080 0.000 0.904 326 N CB 0.056 38.500 38.487 -0.072 0.000 0.964 326 N HN 0.336 nan 8.380 nan 0.000 0.444 327 G N -0.723 107.752 108.800 -0.541 0.000 2.350 327 G HA2 0.161 4.120 3.960 -0.001 0.000 0.305 327 G HA3 0.161 4.120 3.960 -0.001 0.000 0.305 327 G C -3.509 170.838 174.900 -0.922 0.000 1.479 327 G CA -0.940 43.336 45.100 -1.374 0.000 0.949 327 G HN 0.038 nan 8.290 nan 0.000 0.651 328 P HA 0.268 nan 4.420 nan 0.000 0.271 328 P C -0.305 176.830 177.300 -0.274 0.000 1.216 328 P CA 0.149 63.003 63.100 -0.411 0.000 0.771 328 P CB 1.896 33.411 31.700 -0.307 0.000 0.864 329 K N 1.533 121.848 120.400 -0.142 0.000 2.585 329 K HA 0.148 4.467 4.320 -0.001 0.000 0.198 329 K C 0.534 177.122 176.600 -0.018 0.000 1.403 329 K CA -0.265 55.972 56.287 -0.084 0.000 1.021 329 K CB 0.233 32.681 32.500 -0.085 0.000 1.558 329 K HN 0.238 nan 8.250 nan 0.000 0.524 330 R N 1.508 122.019 120.500 0.018 0.000 2.399 330 R HA 0.090 4.429 4.340 -0.001 0.000 0.324 330 R C 0.641 176.962 176.300 0.034 0.000 1.030 330 R CA 0.815 56.945 56.100 0.051 0.000 0.984 330 R CB -0.224 30.134 30.300 0.098 0.000 0.961 330 R HN 0.673 nan 8.270 nan 0.000 0.433 331 G N 1.657 110.477 108.800 0.033 0.000 2.148 331 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 331 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 331 G C 0.150 175.069 174.900 0.033 0.000 0.981 331 G CA 0.683 45.806 45.100 0.040 0.000 0.670 331 G HN 0.633 nan 8.290 nan 0.000 0.528 332 S N -0.718 114.989 115.700 0.012 0.000 2.532 332 S HA 0.718 5.188 4.470 -0.001 0.000 0.301 332 S C 1.167 175.770 174.600 0.004 0.000 1.083 332 S CA 0.644 58.844 58.200 -0.000 0.000 1.025 332 S CB 1.641 64.817 63.200 -0.040 0.000 1.056 332 S HN 1.226 nan 8.310 nan 0.000 0.494 333 S N 2.074 117.782 115.700 0.012 0.000 2.539 333 S HA 0.268 4.738 4.470 -0.001 0.000 0.221 333 S C -0.165 174.444 174.600 0.016 0.000 0.987 333 S CA -0.455 57.754 58.200 0.015 0.000 0.929 333 S CB -0.263 62.950 63.200 0.023 0.000 0.832 333 S HN 0.664 nan 8.310 nan 0.000 0.492 334 D N 2.964 123.376 120.400 0.019 0.000 2.400 334 D HA 0.229 4.868 4.640 -0.001 0.000 0.238 334 D C 0.298 176.638 176.300 0.067 0.000 1.157 334 D CA 0.353 54.386 54.000 0.056 0.000 0.889 334 D CB 0.519 41.401 40.800 0.136 0.000 1.199 334 D HN 0.290 nan 8.370 nan 0.000 0.436 335 R N 1.441 121.997 120.500 0.093 0.000 2.474 335 R HA 0.611 4.950 4.340 -0.001 0.000 0.295 335 R C -0.326 176.065 176.300 0.152 0.000 0.980 335 R CA -0.720 55.428 56.100 0.081 0.000 0.934 335 R CB 1.345 31.673 30.300 0.048 0.000 1.101 335 R HN 0.372 nan 8.270 nan 0.000 0.469 336 I N 2.933 123.565 120.570 0.103 0.000 2.436 336 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 336 I C -0.332 175.836 176.117 0.086 0.000 1.010 336 I CA -1.120 60.256 61.300 0.126 0.000 1.098 336 I CB 2.065 40.087 38.000 0.036 0.000 1.266 336 I HN 0.337 nan 8.210 nan 0.000 0.434 337 V N 3.865 123.843 119.914 0.106 0.000 2.709 337 V HA 0.665 4.785 4.120 -0.001 0.000 0.308 337 V C -2.868 173.279 176.094 0.088 0.000 1.062 337 V CA -2.613 59.733 62.300 0.077 0.000 0.901 337 V CB 1.713 33.577 31.823 0.069 0.000 1.003 337 V HN 0.428 nan 8.190 nan 0.000 0.425 338 P HA 0.145 nan 4.420 nan 0.000 0.268 338 P C -0.897 176.466 177.300 0.105 0.000 1.204 338 P CA 0.139 63.283 63.100 0.074 0.000 0.768 338 P CB 0.008 31.732 31.700 0.039 0.000 0.842 339 Y N 4.073 124.371 120.300 -0.003 0.000 2.802 339 Y HA -0.039 4.510 4.550 -0.001 0.000 0.333 339 Y C 0.961 176.860 175.900 -0.001 0.000 1.244 339 Y CA 0.129 58.225 58.100 -0.007 0.000 1.558 339 Y CB -0.000 38.442 38.460 -0.030 0.000 1.233 339 Y HN 0.423 nan 8.280 nan 0.000 0.547 340 D N 2.688 122.826 120.400 -0.437 0.000 2.440 340 D HA 0.235 4.874 4.640 -0.001 0.000 0.216 340 D C 1.423 177.375 176.300 -0.581 0.000 1.150 340 D CA 0.378 54.134 54.000 -0.407 0.000 0.832 340 D CB 0.112 40.806 40.800 -0.176 0.000 0.992 340 D HN 0.829 nan 8.370 nan 0.000 0.502 341 G N -0.591 107.483 108.800 -1.211 0.000 2.238 341 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 341 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 341 G C 0.238 174.996 174.900 -0.237 0.000 0.996 341 G CA 0.117 44.789 45.100 -0.714 0.000 0.632 341 G HN 0.427 nan 8.290 nan 0.000 0.503 342 T N 1.985 116.449 114.554 -0.149 0.000 2.815 342 T HA 0.623 4.972 4.350 -0.001 0.000 0.289 342 T C 0.187 174.989 174.700 0.170 0.000 1.000 342 T CA -0.456 61.675 62.100 0.052 0.000 0.958 342 T CB 1.653 70.532 68.868 0.019 0.000 0.944 342 T HN 0.369 nan 8.240 nan 0.000 0.442 343 L N 3.828 125.187 121.223 0.228 0.000 2.367 343 L HA 0.419 4.759 4.340 -0.001 0.000 0.275 343 L C 0.495 177.553 176.870 0.313 0.000 1.129 343 L CA -0.243 54.743 54.840 0.245 0.000 0.839 343 L CB 0.442 42.560 42.059 0.098 0.000 1.133 343 L HN 0.409 nan 8.230 nan 0.000 0.453 344 K N 3.274 123.845 120.400 0.286 0.000 2.203 344 K HA 0.476 4.795 4.320 -0.001 0.000 0.251 344 K C -0.800 175.846 176.600 0.076 0.000 0.944 344 K CA -0.978 55.422 56.287 0.188 0.000 0.829 344 K CB 2.126 34.683 32.500 0.094 0.000 1.125 344 K HN 0.362 nan 8.250 nan 0.000 0.430 345 K N 0.209 120.476 120.400 -0.221 0.000 2.202 345 K HA 0.169 4.488 4.320 -0.001 0.000 0.264 345 K C 0.801 177.301 176.600 -0.166 0.000 1.010 345 K CA 0.589 56.614 56.287 -0.437 0.000 0.940 345 K CB 0.934 33.071 32.500 -0.605 0.000 0.983 345 K HN 0.875 nan 8.250 nan 0.000 0.475 346 G N -0.049 108.697 108.800 -0.091 0.000 2.168 346 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.263 346 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.263 346 G C -0.042 174.816 174.900 -0.070 0.000 0.977 346 G CA 0.648 45.734 45.100 -0.024 0.000 0.659 346 G HN 0.567 nan 8.290 nan 0.000 0.533 347 V N -5.159 114.717 119.914 -0.064 0.000 3.130 347 V HA 0.875 4.995 4.120 -0.001 0.000 0.310 347 V C -0.435 175.572 176.094 -0.145 0.000 1.158 347 V CA -2.371 59.878 62.300 -0.086 0.000 1.029 347 V CB 1.314 33.146 31.823 0.015 0.000 1.057 347 V HN 0.359 nan 8.190 nan 0.000 0.436 348 W N 1.652 122.947 121.300 -0.008 0.000 2.335 348 W HA 0.510 5.170 4.660 0.000 0.000 0.306 348 W C 0.445 176.989 176.519 0.041 0.000 1.216 348 W CA -0.146 57.209 57.345 0.018 0.000 1.237 348 W CB 0.668 30.078 29.460 -0.085 0.000 1.243 348 W HN 0.536 nan 8.180 nan 0.000 0.493 349 N N 3.576 122.411 118.700 0.224 0.000 2.469 349 N HA -0.037 4.702 4.740 -0.001 0.000 0.239 349 N C -0.762 174.819 175.510 0.118 0.000 1.053 349 N CA -0.178 52.971 53.050 0.166 0.000 0.937 349 N CB 0.840 39.409 38.487 0.137 0.000 1.163 349 N HN 0.403 nan 8.380 nan 0.000 0.509 350 D N 3.480 123.951 120.400 0.118 0.000 2.348 350 D HA 0.014 4.654 4.640 -0.001 0.000 0.259 350 D C 1.011 177.304 176.300 -0.012 0.000 1.296 350 D CA -0.164 53.867 54.000 0.052 0.000 0.931 350 D CB 0.662 41.498 40.800 0.059 0.000 1.067 350 D HN 0.281 nan 8.370 nan 0.000 0.503 351 M N 2.259 121.727 119.600 -0.219 0.000 2.659 351 M HA 0.203 4.683 4.480 -0.001 0.000 0.243 351 M C 1.188 177.436 176.300 -0.087 0.000 1.111 351 M CA 0.197 55.279 55.300 -0.364 0.000 1.070 351 M CB -1.209 30.708 32.600 -1.138 0.000 1.525 351 M HN 0.538 nan 8.290 nan 0.000 0.517 352 G N 0.093 108.899 108.800 0.010 0.000 2.525 352 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.685 352 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.685 352 G C -0.880 174.136 174.900 0.194 0.000 1.290 352 G CA -0.963 44.189 45.100 0.087 0.000 0.915 352 G HN 0.167 nan 8.290 nan 0.000 0.548 353 T N 0.873 115.491 114.554 0.105 0.000 2.797 353 T HA 0.647 4.996 4.350 -0.001 0.000 0.279 353 T C -1.019 173.725 174.700 0.072 0.000 0.991 353 T CA -0.107 62.089 62.100 0.161 0.000 0.979 353 T CB 1.188 70.099 68.868 0.071 0.000 0.943 353 T HN 0.488 nan 8.240 nan 0.000 0.444 354 Y N 1.758 122.115 120.300 0.095 0.000 2.409 354 Y HA 0.345 4.894 4.550 -0.001 0.000 0.339 354 Y C 1.058 176.945 175.900 -0.022 0.000 1.033 354 Y CA -1.358 56.773 58.100 0.051 0.000 1.094 354 Y CB 1.101 39.578 38.460 0.028 0.000 1.210 354 Y HN 0.600 nan 8.280 nan 0.000 0.456 355 N N 2.694 121.440 118.700 0.077 0.000 3.178 355 N HA 0.317 5.056 4.740 -0.001 0.000 0.300 355 N C -1.673 173.821 175.510 -0.026 0.000 1.242 355 N CA 0.117 53.189 53.050 0.037 0.000 1.192 355 N CB -0.050 38.464 38.487 0.044 0.000 1.463 355 N HN 0.317 nan 8.380 nan 0.000 0.539 356 V N 1.271 121.129 119.914 -0.092 0.000 2.888 356 V HA 0.175 4.295 4.120 -0.001 0.000 0.309 356 V C -0.398 175.620 176.094 -0.127 0.000 1.114 356 V CA -1.064 61.097 62.300 -0.232 0.000 0.940 356 V CB 2.128 33.553 31.823 -0.664 0.000 1.021 356 V HN 0.493 nan 8.190 nan 0.000 0.426 357 D N 0.667 121.021 120.400 -0.076 0.000 2.423 357 D HA 0.187 4.827 4.640 -0.001 0.000 0.255 357 D C 1.107 177.424 176.300 0.028 0.000 1.174 357 D CA -0.103 53.907 54.000 0.017 0.000 1.008 357 D CB 0.493 41.333 40.800 0.067 0.000 1.101 357 D HN 0.580 nan 8.370 nan 0.000 0.516 358 H N -0.756 118.324 119.070 0.017 0.000 2.357 358 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 358 H C 1.509 176.863 175.328 0.043 0.000 1.108 358 H CA 2.126 58.210 56.048 0.060 0.000 1.273 358 H CB -0.010 29.796 29.762 0.073 0.000 1.367 358 H HN 0.367 nan 8.280 nan 0.000 0.498 359 L N -0.684 120.571 121.223 0.053 0.000 2.354 359 L HA 0.041 4.381 4.340 -0.001 0.000 0.212 359 L C 2.090 178.872 176.870 -0.146 0.000 1.091 359 L CA 0.478 55.268 54.840 -0.084 0.000 0.828 359 L CB -0.116 41.952 42.059 0.015 0.000 0.973 359 L HN 0.304 nan 8.230 nan 0.000 0.461 360 E N 0.485 120.631 120.200 -0.090 0.000 2.150 360 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 360 E C 2.021 178.545 176.600 -0.127 0.000 0.985 360 E CA 0.924 57.281 56.400 -0.073 0.000 0.814 360 E CB 0.022 29.682 29.700 -0.066 0.000 0.752 360 E HN 0.315 nan 8.360 nan 0.000 0.466 361 I N 1.258 121.658 120.570 -0.284 0.000 2.614 361 I HA -0.157 4.013 4.170 -0.001 0.000 0.258 361 I C 1.821 177.839 176.117 -0.165 0.000 1.189 361 I CA 0.964 62.050 61.300 -0.357 0.000 1.462 361 I CB 0.147 37.878 38.000 -0.449 0.000 1.092 361 I HN 0.106 nan 8.210 nan 0.000 0.442 362 I N -3.628 116.706 120.570 -0.393 0.000 3.976 362 I HA 0.523 4.693 4.170 -0.001 0.000 0.337 362 I C 1.458 177.354 176.117 -0.369 0.000 1.359 362 I CA 0.398 61.380 61.300 -0.530 0.000 1.098 362 I CB -0.211 37.037 38.000 -1.254 0.000 1.027 362 I HN 0.152 nan 8.210 nan 0.000 0.394 363 G N 1.648 110.351 108.800 -0.161 0.000 2.179 363 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 363 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 363 G C 0.703 175.547 174.900 -0.094 0.000 0.977 363 G CA 0.451 45.505 45.100 -0.075 0.000 0.641 363 G HN 0.277 nan 8.290 nan 0.000 0.533 364 V N 0.018 119.837 119.914 -0.159 0.000 2.626 364 V HA 0.123 4.242 4.120 -0.001 0.000 0.252 364 V C 1.140 177.283 176.094 0.081 0.000 1.067 364 V CA 2.105 64.403 62.300 -0.003 0.000 1.081 364 V CB 0.008 31.784 31.823 -0.078 0.000 0.686 364 V HN 0.589 nan 8.190 nan 0.000 0.468 365 D N -0.561 119.859 120.400 0.034 0.000 2.481 365 D HA 0.378 5.017 4.640 -0.001 0.000 0.244 365 D C -2.652 173.692 176.300 0.074 0.000 1.057 365 D CA -2.120 51.919 54.000 0.065 0.000 0.848 365 D CB 2.438 43.274 40.800 0.060 0.000 1.388 365 D HN 0.028 nan 8.370 nan 0.000 0.475 366 P HA 0.215 nan 4.420 nan 0.000 0.274 366 P C -0.923 176.438 177.300 0.101 0.000 1.237 366 P CA -0.392 62.765 63.100 0.095 0.000 0.793 366 P CB 0.631 32.383 31.700 0.087 0.000 0.977 367 N N 1.644 120.418 118.700 0.123 0.000 3.357 367 N HA 0.140 4.879 4.740 -0.001 0.000 0.206 367 N C -2.411 173.189 175.510 0.150 0.000 1.458 367 N CA -1.174 51.958 53.050 0.137 0.000 0.776 367 N CB 0.162 38.744 38.487 0.159 0.000 1.626 367 N HN -0.017 nan 8.380 nan 0.000 0.644 368 P HA -0.124 nan 4.420 nan 0.000 0.218 368 P C 1.240 178.592 177.300 0.086 0.000 1.146 368 P CA 1.318 64.465 63.100 0.078 0.000 0.813 368 P CB 0.319 32.054 31.700 0.059 0.000 0.778 369 S N -2.164 113.606 115.700 0.116 0.000 2.527 369 S HA -0.028 4.441 4.470 -0.001 0.000 0.222 369 S C 0.519 175.237 174.600 0.197 0.000 0.985 369 S CA -0.254 58.020 58.200 0.124 0.000 0.921 369 S CB -0.919 62.348 63.200 0.111 0.000 0.772 369 S HN 0.004 nan 8.310 nan 0.000 0.529 370 F N 3.659 123.633 119.950 0.040 0.000 2.371 370 F HA 0.437 4.964 4.527 -0.000 0.000 0.363 370 F C -0.160 175.665 175.800 0.042 0.000 1.122 370 F CA -2.123 55.902 58.000 0.042 0.000 1.129 370 F CB 0.758 39.765 39.000 0.013 0.000 1.173 370 F HN -0.029 nan 8.300 nan 0.000 0.489 371 D N 7.054 127.272 120.400 -0.303 0.000 2.508 371 D HA -0.017 4.623 4.640 -0.001 0.000 0.224 371 D C 1.549 177.418 176.300 -0.718 0.000 1.171 371 D CA 0.277 54.056 54.000 -0.368 0.000 1.006 371 D CB -0.090 40.617 40.800 -0.155 0.000 1.073 371 D HN 0.814 nan 8.370 nan 0.000 0.513 372 I N 2.775 122.789 120.570 -0.927 0.000 2.286 372 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 372 I C 2.287 178.375 176.117 -0.050 0.000 1.115 372 I CA 0.888 61.746 61.300 -0.735 0.000 1.392 372 I CB 0.174 38.050 38.000 -0.208 0.000 1.065 372 I HN 0.230 nan 8.210 nan 0.000 0.418 373 R N 0.522 120.906 120.500 -0.195 0.000 2.075 373 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 373 R C 2.316 178.566 176.300 -0.083 0.000 1.126 373 R CA 1.487 57.430 56.100 -0.262 0.000 0.963 373 R CB -0.311 29.541 30.300 -0.747 0.000 0.858 373 R HN 0.491 nan 8.270 nan 0.000 0.435 374 A N 0.228 122.968 122.820 -0.133 0.000 1.933 374 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 374 A C 1.944 179.499 177.584 -0.049 0.000 1.175 374 A CA 1.169 53.158 52.037 -0.080 0.000 0.628 374 A CB -0.722 18.234 19.000 -0.074 0.000 0.814 374 A HN 0.502 nan 8.150 nan 0.000 0.444 375 F N -0.614 119.207 119.950 -0.215 0.000 2.095 375 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 375 F C 2.076 177.645 175.800 -0.385 0.000 1.104 375 F CA 1.926 59.751 58.000 -0.292 0.000 1.232 375 F CB -0.376 38.407 39.000 -0.361 0.000 0.987 375 F HN 0.295 nan 8.300 nan 0.000 0.475 376 Y N 0.024 120.394 120.300 0.115 0.000 2.314 376 Y HA -0.076 4.473 4.550 -0.001 0.000 0.293 376 Y C 2.265 178.077 175.900 -0.147 0.000 1.129 376 Y CA 1.147 59.245 58.100 -0.004 0.000 1.201 376 Y CB -0.548 38.007 38.460 0.159 0.000 0.999 376 Y HN 0.067 nan 8.280 nan 0.000 0.541 377 L N -0.578 120.653 121.223 0.013 0.000 2.109 377 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 377 L C 2.630 179.378 176.870 -0.203 0.000 1.086 377 L CA 1.178 55.972 54.840 -0.076 0.000 0.760 377 L CB -0.362 41.697 42.059 -0.001 0.000 0.910 377 L HN 0.113 nan 8.230 nan 0.000 0.437 378 R N 0.247 120.622 120.500 -0.208 0.000 2.075 378 R HA -0.202 4.137 4.340 -0.001 0.000 0.232 378 R C 2.312 178.429 176.300 -0.305 0.000 1.126 378 R CA 1.355 57.321 56.100 -0.223 0.000 0.963 378 R CB -0.191 29.985 30.300 -0.207 0.000 0.858 378 R HN 0.182 nan 8.270 nan 0.000 0.435 379 L N 0.725 121.698 121.223 -0.417 0.000 2.017 379 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 379 L C 2.241 178.883 176.870 -0.380 0.000 1.073 379 L CA 2.177 56.773 54.840 -0.406 0.000 0.745 379 L CB -0.848 40.888 42.059 -0.539 0.000 0.894 379 L HN 0.228 nan 8.230 nan 0.000 0.432 380 A N -0.668 121.881 122.820 -0.451 0.000 1.908 380 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 380 A C 2.334 179.436 177.584 -0.804 0.000 1.181 380 A CA 1.889 53.518 52.037 -0.681 0.000 0.627 380 A CB -0.781 17.649 19.000 -0.951 0.000 0.818 380 A HN 0.666 nan 8.150 nan 0.000 0.445 381 E N -0.388 119.416 120.200 -0.660 0.000 2.072 381 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 381 E C 2.127 178.601 176.600 -0.209 0.000 0.985 381 E CA 1.329 57.538 56.400 -0.317 0.000 0.801 381 E CB -0.197 29.427 29.700 -0.126 0.000 0.750 381 E HN 0.761 nan 8.360 nan 0.000 0.452 382 Q N 0.195 119.852 119.800 -0.238 0.000 2.084 382 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 382 Q C 2.448 178.292 176.000 -0.260 0.000 0.978 382 Q CA 1.467 57.148 55.803 -0.202 0.000 0.844 382 Q CB -0.058 28.557 28.738 -0.204 0.000 0.898 382 Q HN 0.384 nan 8.270 nan 0.000 0.426 383 L N -0.015 120.990 121.223 -0.363 0.000 2.046 383 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 383 L C 2.434 179.020 176.870 -0.474 0.000 1.077 383 L CA 0.912 55.418 54.840 -0.556 0.000 0.747 383 L CB -0.576 41.001 42.059 -0.803 0.000 0.896 383 L HN 0.199 nan 8.230 nan 0.000 0.432 384 A N -0.106 122.550 122.820 -0.272 0.000 2.067 384 A HA -0.156 4.163 4.320 -0.001 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1.218 387 Q HN 0.400 nan 8.270 nan 0.000 0.405 388 P HA 0.000 nan 4.420 nan 0.000 0.216 388 P CA 0.000 63.191 63.100 0.151 0.000 0.800 388 P CB 0.000 31.757 31.700 0.094 0.000 0.726