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 1e1l_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPQICVVGSG PAGFYTAQHL LKHHSRAHVD IYEKQLVPFG LVRFGVAPDH DATA SEQUENCE PEVKNVINTF TQTARSDRCA FYGNVEVGRD VTVQELQDAY HAVVLSYGAE DATA SEQUENCE DHQALDIPGE ELPGVFSARA FVGWYNGLPE NRELAPDLSC DTAVILGQGN DATA SEQUENCE VALDVARILL TPPDHLEKTD ITEAALGALR QSRVKTVWIV GRRGPLQVAF DATA SEQUENCE TIKELREMIQ LPGTRPMLDP ADFLGLQDRI KEAARPRKRL MELLLRTATE DATA SEQUENCE KPGVEEAARR ASASRAWGLR FFRSPQQVLP SPDGRRAAGI RLAVTRLEGI DATA SEQUENCE GEATRAVPTG DVEDLPCGLV LSSIGYKSRP IDPSVPFDPK LGVVPNMEGR DATA SEQUENCE VVDVPGLYCS GWVKRGPTGV ITTTMTDSFL TGQILLQDLK AGHLPSGPRP DATA SEQUENCE GSAFIKALLD SRGVWPVSFS DWEKLDAEEV SRGQASGKPR EKLLDPQEML DATA SEQUENCE RLLGH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.748 174.700 0.080 0.000 1.109 6 T CA 0.000 62.145 62.100 0.075 0.000 1.349 6 T CB 0.000 68.918 68.868 0.084 0.000 0.612 7 P HA 0.368 nan 4.420 nan 0.000 0.271 7 P C -0.801 176.615 177.300 0.194 0.000 1.216 7 P CA -0.315 62.753 63.100 -0.053 0.000 0.776 7 P CB 0.500 32.019 31.700 -0.301 0.000 0.881 8 Q N 2.417 122.523 119.800 0.510 0.000 2.341 8 Q HA 0.515 4.828 4.340 -0.044 0.000 0.268 8 Q C -0.394 175.908 176.000 0.503 0.000 1.013 8 Q CA -0.263 55.785 55.803 0.408 0.000 0.798 8 Q CB 1.900 30.741 28.738 0.172 0.000 1.253 8 Q HN 0.472 nan 8.270 nan 0.000 0.457 9 I N 1.649 122.478 120.570 0.433 0.000 2.689 9 I HA 0.557 4.700 4.170 -0.044 0.000 0.299 9 I C -0.110 176.005 176.117 -0.002 0.000 1.059 9 I CA -1.012 60.428 61.300 0.235 0.000 1.055 9 I CB 2.063 40.124 38.000 0.101 0.000 1.243 9 I HN 0.665 nan 8.210 nan 0.000 0.425 10 C N 4.495 123.643 119.300 -0.252 0.000 2.994 10 C HA 0.897 5.331 4.460 -0.044 0.000 0.304 10 C C -0.630 174.284 174.990 -0.126 0.000 1.273 10 C CA -0.666 58.144 59.018 -0.346 0.000 1.537 10 C CB 1.099 28.270 27.740 -0.948 0.000 2.001 10 C HN 0.713 nan 8.230 nan 0.000 0.471 11 V N 1.295 121.182 119.914 -0.045 0.000 2.628 11 V HA 0.852 4.945 4.120 -0.044 0.000 0.306 11 V C -0.603 175.529 176.094 0.064 0.000 1.045 11 V CA -0.414 61.886 62.300 -0.001 0.000 0.905 11 V CB 1.408 33.206 31.823 -0.040 0.000 0.997 11 V HN 0.896 nan 8.190 nan 0.000 0.436 12 V N 4.593 124.555 119.914 0.080 0.000 2.277 12 V HA 0.875 4.968 4.120 -0.044 0.000 0.269 12 V C 0.736 176.915 176.094 0.141 0.000 1.036 12 V CA 0.605 62.976 62.300 0.117 0.000 0.821 12 V CB -0.007 31.886 31.823 0.117 0.000 1.052 12 V HN 1.777 nan 8.190 nan 0.000 0.462 13 G N 3.440 112.305 108.800 0.109 0.000 3.187 13 G HA2 0.012 3.946 3.960 -0.044 0.000 0.682 13 G HA3 0.012 3.946 3.960 -0.044 0.000 0.682 13 G C -0.127 174.789 174.900 0.026 0.000 1.266 13 G CA -0.289 44.873 45.100 0.104 0.000 0.902 13 G HN 1.091 nan 8.290 nan 0.000 0.589 14 S N 1.139 116.871 115.700 0.054 0.000 2.506 14 S HA 0.634 5.078 4.470 -0.044 0.000 0.245 14 S C 1.162 175.832 174.600 0.117 0.000 1.088 14 S CA 0.635 58.830 58.200 -0.007 0.000 1.099 14 S CB 0.637 63.920 63.200 0.139 0.000 0.805 14 S HN 1.784 nan 8.310 nan 0.000 0.461 15 G N 1.966 110.807 108.800 0.068 0.000 2.606 15 G HA2 0.511 4.444 3.960 -0.044 0.000 0.262 15 G HA3 0.511 4.444 3.960 -0.044 0.000 0.262 15 G C -1.892 172.979 174.900 -0.048 0.000 1.394 15 G CA -1.851 43.301 45.100 0.087 0.000 1.044 15 G HN 0.195 nan 8.290 nan 0.000 0.553 16 P HA -0.098 nan 4.420 nan 0.000 0.216 16 P C 2.066 179.350 177.300 -0.026 0.000 1.153 16 P CA 2.293 65.335 63.100 -0.096 0.000 0.858 16 P CB 0.111 31.908 31.700 0.162 0.000 0.789 17 A N -0.334 122.489 122.820 0.005 0.000 1.902 17 A HA -0.077 4.217 4.320 -0.044 0.000 0.217 17 A C 2.475 180.058 177.584 -0.002 0.000 1.181 17 A CA 2.057 54.113 52.037 0.033 0.000 0.623 17 A CB -1.857 17.156 19.000 0.022 0.000 0.818 17 A HN 0.276 nan 8.150 nan 0.000 0.443 18 G N -1.299 107.461 108.800 -0.068 0.000 2.421 18 G HA2 -0.153 3.780 3.960 -0.044 0.000 0.216 18 G HA3 -0.153 3.780 3.960 -0.044 0.000 0.216 18 G C 1.356 176.130 174.900 -0.210 0.000 1.171 18 G CA 1.086 46.105 45.100 -0.135 0.000 0.775 18 G HN 0.393 nan 8.290 nan 0.000 0.543 19 F N -0.421 119.343 119.950 -0.310 0.000 2.186 19 F HA 0.101 4.601 4.527 -0.045 0.000 0.299 19 F C 2.394 178.053 175.800 -0.235 0.000 1.090 19 F CA 0.655 58.393 58.000 -0.437 0.000 1.307 19 F CB -0.275 38.061 39.000 -1.106 0.000 1.019 19 F HN 0.081 nan 8.300 nan 0.000 0.489 20 Y N -0.291 120.048 120.300 0.065 0.000 2.395 20 Y HA -0.117 4.402 4.550 -0.051 0.000 0.293 20 Y C 2.554 178.624 175.900 0.282 0.000 1.123 20 Y CA 1.252 59.475 58.100 0.204 0.000 1.227 20 Y CB -1.362 37.103 38.460 0.009 0.000 1.012 20 Y HN -0.064 nan 8.280 nan 0.000 0.552 21 T N -0.427 114.287 114.554 0.266 0.000 2.821 21 T HA -0.130 4.193 4.350 -0.044 0.000 0.267 21 T C 2.236 177.055 174.700 0.198 0.000 1.046 21 T CA 1.222 63.451 62.100 0.215 0.000 1.139 21 T CB -0.463 68.464 68.868 0.100 0.000 0.871 21 T HN 0.377 nan 8.240 nan 0.000 0.454 22 A N 1.315 124.209 122.820 0.124 0.000 1.930 22 A HA -0.114 4.180 4.320 -0.044 0.000 0.217 22 A C 2.295 179.981 177.584 0.170 0.000 1.175 22 A CA 1.589 53.682 52.037 0.093 0.000 0.627 22 A CB -0.671 18.328 19.000 -0.001 0.000 0.815 22 A HN 0.543 nan 8.150 nan 0.000 0.443 23 Q N -0.886 119.075 119.800 0.268 0.000 2.050 23 Q HA -0.279 4.034 4.340 -0.044 0.000 0.202 23 Q C 2.098 178.242 176.000 0.240 0.000 0.980 23 Q CA 1.812 57.778 55.803 0.271 0.000 0.840 23 Q CB -0.458 28.503 28.738 0.372 0.000 0.898 23 Q HN 0.853 nan 8.270 nan 0.000 0.424 24 H N 0.607 119.812 119.070 0.223 0.000 2.352 24 H HA -0.126 4.450 4.556 0.034 0.000 0.299 24 H C 2.061 177.491 175.328 0.170 0.000 1.097 24 H CA 1.750 57.883 56.048 0.143 0.000 1.311 24 H CB -0.079 29.752 29.762 0.115 0.000 1.377 24 H HN 0.320 nan 8.280 nan 0.000 0.504 25 L N 0.155 121.490 121.223 0.185 0.000 2.056 25 L HA -0.178 4.136 4.340 -0.044 0.000 0.207 25 L C 2.929 179.836 176.870 0.061 0.000 1.078 25 L CA 0.753 55.660 54.840 0.112 0.000 0.749 25 L CB -0.364 41.753 42.059 0.097 0.000 0.901 25 L HN 0.195 nan 8.230 nan 0.000 0.433 26 L N -0.224 121.028 121.223 0.048 0.000 2.093 26 L HA -0.190 4.123 4.340 -0.044 0.000 0.208 26 L C 2.683 179.539 176.870 -0.022 0.000 1.085 26 L CA 1.210 56.062 54.840 0.021 0.000 0.755 26 L CB -0.465 41.601 42.059 0.012 0.000 0.904 26 L HN 0.221 nan 8.230 nan 0.000 0.435 27 K N -0.209 120.145 120.400 -0.076 0.000 2.057 27 K HA -0.162 4.132 4.320 -0.044 0.000 0.206 27 K C 1.443 177.818 176.600 -0.376 0.000 1.050 27 K CA 1.446 57.596 56.287 -0.228 0.000 0.935 27 K CB 0.025 32.345 32.500 -0.299 0.000 0.715 27 K HN 0.383 nan 8.250 nan 0.000 0.439 28 H N -2.012 116.921 119.070 -0.229 0.000 2.517 28 H HA 0.162 4.707 4.556 -0.019 0.000 0.282 28 H C -0.808 174.478 175.328 -0.069 0.000 1.023 28 H CA 0.139 56.069 56.048 -0.197 0.000 1.169 28 H CB 0.301 29.857 29.762 -0.344 0.000 1.454 28 H HN 0.191 nan 8.280 nan 0.000 0.556 29 H N -0.106 118.946 119.070 -0.030 0.000 3.239 29 H HA 0.164 4.690 4.556 -0.049 0.000 0.320 29 H C 0.722 176.038 175.328 -0.020 0.000 1.074 29 H CA -0.345 55.695 56.048 -0.012 0.000 1.553 29 H CB 1.105 30.870 29.762 0.005 0.000 1.752 29 H HN 0.155 nan 8.280 nan 0.000 0.513 30 S N 3.745 119.422 115.700 -0.039 0.000 2.537 30 S HA -0.079 4.365 4.470 -0.044 0.000 0.240 30 S C 1.263 175.942 174.600 0.132 0.000 0.981 30 S CA 0.545 58.761 58.200 0.026 0.000 0.948 30 S CB 0.114 63.285 63.200 -0.049 0.000 0.759 30 S HN 0.685 nan 8.310 nan 0.000 0.531 31 R N 0.360 121.057 120.500 0.328 0.000 2.453 31 R HA 0.442 4.756 4.340 -0.044 0.000 0.233 31 R C 0.824 177.236 176.300 0.187 0.000 0.895 31 R CA 0.514 56.754 56.100 0.232 0.000 1.028 31 R CB -0.410 30.027 30.300 0.228 0.000 1.255 31 R HN 0.407 nan 8.270 nan 0.000 0.571 32 A N 2.636 125.540 122.820 0.140 0.000 2.555 32 A HA -0.011 4.282 4.320 -0.044 0.000 0.233 32 A C -0.246 177.398 177.584 0.101 0.000 1.060 32 A CA 0.391 52.410 52.037 -0.030 0.000 0.759 32 A CB -0.005 18.851 19.000 -0.240 0.000 0.995 32 A HN 0.260 nan 8.150 nan 0.000 0.506 33 H N 0.909 120.011 119.070 0.054 0.000 2.492 33 H HA 0.607 5.137 4.556 -0.043 0.000 0.345 33 H C -1.572 173.824 175.328 0.114 0.000 1.136 33 H CA -0.488 55.616 56.048 0.094 0.000 1.202 33 H CB 1.638 31.467 29.762 0.112 0.000 1.524 33 H HN 0.344 nan 8.280 nan 0.000 0.506 34 V N 5.370 125.196 119.914 -0.146 0.000 2.443 34 V HA 0.149 4.242 4.120 -0.044 0.000 0.293 34 V C -0.491 175.629 176.094 0.044 0.000 1.021 34 V CA -0.898 61.407 62.300 0.008 0.000 0.848 34 V CB 1.683 33.476 31.823 -0.049 0.000 0.998 34 V HN 0.727 nan 8.190 nan 0.000 0.424 35 D N 4.501 124.996 120.400 0.157 0.000 2.168 35 D HA 0.564 5.178 4.640 -0.044 0.000 0.246 35 D C -0.359 175.906 176.300 -0.057 0.000 1.050 35 D CA -0.086 53.991 54.000 0.127 0.000 0.857 35 D CB 2.516 43.454 40.800 0.229 0.000 1.169 35 D HN 0.351 nan 8.370 nan 0.000 0.453 36 I N 2.570 123.070 120.570 -0.117 0.000 2.362 36 I HA 0.208 4.352 4.170 -0.044 0.000 0.289 36 I C -0.659 175.314 176.117 -0.239 0.000 0.994 36 I CA -0.788 60.420 61.300 -0.154 0.000 1.158 36 I CB 0.709 38.589 38.000 -0.199 0.000 1.315 36 I HN 0.142 nan 8.210 nan 0.000 0.451 37 Y N 4.374 124.633 120.300 -0.070 0.000 2.342 37 Y HA 0.500 5.021 4.550 -0.048 0.000 0.334 37 Y C 0.162 176.006 175.900 -0.093 0.000 1.067 37 Y CA -0.501 57.543 58.100 -0.093 0.000 1.128 37 Y CB 1.571 39.983 38.460 -0.079 0.000 1.200 37 Y HN 0.488 nan 8.280 nan 0.000 0.464 38 E N 1.823 122.023 120.200 -0.001 0.000 2.308 38 E HA 0.291 4.615 4.350 -0.044 0.000 0.275 38 E C -0.279 176.350 176.600 0.050 0.000 0.890 38 E CA -0.887 55.543 56.400 0.049 0.000 0.754 38 E CB 1.288 31.058 29.700 0.117 0.000 1.207 38 E HN 0.564 nan 8.360 nan 0.000 0.426 39 K N 2.506 122.943 120.400 0.063 0.000 2.116 39 K HA 0.087 4.381 4.320 -0.044 0.000 0.203 39 K C 0.510 177.142 176.600 0.055 0.000 1.052 39 K CA 0.435 56.749 56.287 0.044 0.000 0.952 39 K CB -0.004 32.508 32.500 0.019 0.000 0.729 39 K HN 0.375 nan 8.250 nan 0.000 0.446 40 Q N 0.736 120.581 119.800 0.075 0.000 2.492 40 Q HA 0.026 4.339 4.340 -0.044 0.000 0.238 40 Q C 1.180 177.265 176.000 0.141 0.000 1.045 40 Q CA 0.043 55.903 55.803 0.094 0.000 0.934 40 Q CB 0.587 29.405 28.738 0.133 0.000 1.276 40 Q HN 0.178 nan 8.270 nan 0.000 0.521 41 L N 0.446 121.762 121.223 0.155 0.000 2.395 41 L HA -0.036 4.278 4.340 -0.044 0.000 0.218 41 L C 0.822 177.829 176.870 0.229 0.000 1.130 41 L CA 0.637 55.587 54.840 0.184 0.000 0.826 41 L CB -0.227 41.934 42.059 0.171 0.000 0.941 41 L HN 0.442 nan 8.230 nan 0.000 0.451 42 V N -4.651 115.350 119.914 0.146 0.000 2.960 42 V HA 0.745 4.838 4.120 -0.044 0.000 0.315 42 V C -2.636 173.284 176.094 -0.291 0.000 1.087 42 V CA -1.935 60.262 62.300 -0.172 0.000 0.982 42 V CB 1.955 33.602 31.823 -0.293 0.000 1.039 42 V HN -0.183 nan 8.190 nan 0.000 0.437 43 P HA 0.578 nan 4.420 nan 0.000 0.284 43 P C -0.539 176.312 177.300 -0.749 0.000 1.292 43 P CA 0.063 62.687 63.100 -0.794 0.000 0.800 43 P CB 0.917 31.788 31.700 -1.381 0.000 1.188 44 F N -3.639 116.345 119.950 0.058 0.000 2.099 44 F HA -0.156 4.343 4.527 -0.047 0.000 0.431 44 F C 1.363 177.218 175.800 0.091 0.000 0.541 44 F CA 1.028 59.076 58.000 0.079 0.000 1.899 44 F CB -2.800 36.179 39.000 -0.034 0.000 2.607 44 F HN 0.732 nan 8.300 nan 0.000 0.251 45 G N 0.957 109.920 108.800 0.272 0.000 2.611 45 G HA2 -0.372 3.561 3.960 -0.044 0.000 0.301 45 G HA3 -0.372 3.561 3.960 -0.044 0.000 0.301 45 G C 1.006 176.062 174.900 0.260 0.000 1.233 45 G CA 0.438 45.699 45.100 0.267 0.000 0.993 45 G HN 0.580 nan 8.290 nan 0.000 0.553 46 L N 0.791 122.098 121.223 0.139 0.000 2.353 46 L HA -0.057 4.257 4.340 -0.044 0.000 0.220 46 L C 3.025 179.939 176.870 0.072 0.000 1.133 46 L CA 0.921 55.811 54.840 0.083 0.000 0.798 46 L CB -0.519 41.488 42.059 -0.088 0.000 0.922 46 L HN 0.377 nan 8.230 nan 0.000 0.445 47 V N -0.188 119.779 119.914 0.087 0.000 2.515 47 V HA -0.249 3.845 4.120 -0.044 0.000 0.250 47 V C 2.585 178.687 176.094 0.014 0.000 1.058 47 V CA 1.871 64.201 62.300 0.051 0.000 1.064 47 V CB -0.596 31.257 31.823 0.049 0.000 0.675 47 V HN 0.512 nan 8.190 nan 0.000 0.461 48 R N -0.763 119.731 120.500 -0.011 0.000 2.105 48 R HA 0.026 4.340 4.340 -0.044 0.000 0.214 48 R C 1.875 178.066 176.300 -0.181 0.000 1.091 48 R CA 1.179 57.173 56.100 -0.177 0.000 1.007 48 R CB -0.043 29.990 30.300 -0.445 0.000 0.912 48 R HN 0.431 nan 8.270 nan 0.000 0.450 49 F N -0.650 119.337 119.950 0.062 0.000 2.727 49 F HA 0.394 4.894 4.527 -0.046 0.000 0.302 49 F C 1.649 177.476 175.800 0.045 0.000 1.097 49 F CA 0.408 58.435 58.000 0.046 0.000 1.330 49 F CB 1.094 40.120 39.000 0.044 0.000 1.084 49 F HN 0.199 nan 8.300 nan 0.000 0.578 50 G N -0.546 108.371 108.800 0.194 0.000 2.868 50 G HA2 0.128 4.061 3.960 -0.044 0.000 0.201 50 G HA3 0.128 4.061 3.960 -0.044 0.000 0.201 50 G C 0.135 175.119 174.900 0.140 0.000 1.130 50 G CA -0.014 45.174 45.100 0.148 0.000 0.777 50 G HN -0.092 nan 8.290 nan 0.000 0.680 51 V N 2.916 122.896 119.914 0.111 0.000 2.584 51 V HA 0.359 4.453 4.120 -0.044 0.000 0.303 51 V C 1.199 177.379 176.094 0.143 0.000 1.035 51 V CA -0.209 62.170 62.300 0.132 0.000 1.172 51 V CB 0.272 32.153 31.823 0.096 0.000 0.896 51 V HN 0.556 nan 8.190 nan 0.000 0.486 52 A N 9.014 131.918 122.820 0.139 0.000 2.520 52 A HA 0.275 4.569 4.320 -0.044 0.000 0.235 52 A C -0.561 177.003 177.584 -0.033 0.000 1.065 52 A CA -0.566 51.493 52.037 0.037 0.000 0.764 52 A CB -0.163 18.704 19.000 -0.222 0.000 1.002 52 A HN 0.771 nan 8.150 nan 0.000 0.502 53 P HA -0.087 nan 4.420 nan 0.000 0.226 53 P C 0.211 177.456 177.300 -0.091 0.000 1.153 53 P CA 1.184 64.246 63.100 -0.064 0.000 0.777 53 P CB 0.009 31.665 31.700 -0.073 0.000 0.794 54 D N -1.712 118.587 120.400 -0.169 0.000 2.325 54 D HA -0.072 4.542 4.640 -0.044 0.000 0.225 54 D C 0.147 176.417 176.300 -0.051 0.000 1.096 54 D CA -0.085 53.833 54.000 -0.138 0.000 0.844 54 D CB -1.335 39.357 40.800 -0.179 0.000 0.925 54 D HN 0.336 nan 8.370 nan 0.000 0.513 55 H N 0.322 119.376 119.070 -0.026 0.000 2.551 55 H HA 0.195 4.724 4.556 -0.044 0.000 0.238 55 H C -1.599 173.712 175.328 -0.029 0.000 1.345 55 H CA -1.655 54.380 56.048 -0.022 0.000 1.105 55 H CB 1.152 30.909 29.762 -0.009 0.000 1.805 55 H HN 0.017 nan 8.280 nan 0.000 0.553 56 P HA -0.258 nan 4.420 nan 0.000 0.216 56 P C 1.642 178.937 177.300 -0.008 0.000 1.150 56 P CA 1.299 64.407 63.100 0.013 0.000 0.843 56 P CB 0.422 32.116 31.700 -0.009 0.000 0.787 57 E N 0.307 120.503 120.200 -0.006 0.000 2.204 57 E HA -0.094 4.230 4.350 -0.044 0.000 0.195 57 E C 1.908 178.478 176.600 -0.050 0.000 0.990 57 E CA 0.931 57.309 56.400 -0.036 0.000 0.821 57 E CB -1.608 28.070 29.700 -0.037 0.000 0.750 57 E HN 0.113 nan 8.360 nan 0.000 0.477 58 V N 1.445 121.339 119.914 -0.033 0.000 2.515 58 V HA -0.175 3.919 4.120 -0.044 0.000 0.250 58 V C 2.075 178.125 176.094 -0.073 0.000 1.058 58 V CA 1.889 64.161 62.300 -0.047 0.000 1.064 58 V CB -0.487 31.323 31.823 -0.021 0.000 0.675 58 V HN 0.224 nan 8.190 nan 0.000 0.461 59 K N 1.020 121.374 120.400 -0.076 0.000 2.589 59 K HA -0.101 4.193 4.320 -0.044 0.000 0.192 59 K C 1.503 177.975 176.600 -0.213 0.000 1.029 59 K CA 0.978 57.184 56.287 -0.135 0.000 1.031 59 K CB -0.461 31.980 32.500 -0.098 0.000 0.821 59 K HN 0.800 nan 8.250 nan 0.000 0.502 60 N N -0.305 118.285 118.700 -0.183 0.000 2.512 60 N HA -0.124 4.589 4.740 -0.044 0.000 0.183 60 N C 1.574 176.890 175.510 -0.323 0.000 1.073 60 N CA 0.628 53.551 53.050 -0.212 0.000 0.911 60 N CB -0.039 38.364 38.487 -0.139 0.000 0.964 60 N HN 0.023 nan 8.380 nan 0.000 0.447 61 V N -1.270 118.401 119.914 -0.406 0.000 2.568 61 V HA -0.166 3.928 4.120 -0.044 0.000 0.253 61 V C 2.066 177.471 176.094 -1.148 0.000 1.072 61 V CA 1.193 63.097 62.300 -0.659 0.000 1.084 61 V CB -0.897 30.559 31.823 -0.613 0.000 0.676 61 V HN 0.338 nan 8.190 nan 0.000 0.469 62 I N 1.400 121.374 120.570 -0.994 0.000 2.300 62 I HA -0.260 3.884 4.170 -0.044 0.000 0.252 62 I C 2.604 178.308 176.117 -0.688 0.000 1.119 62 I CA 1.909 62.559 61.300 -1.083 0.000 1.384 62 I CB -0.554 36.921 38.000 -0.875 0.000 1.062 62 I HN 0.451 nan 8.210 nan 0.000 0.426 63 N N -0.162 118.267 118.700 -0.452 0.000 2.142 63 N HA -0.184 4.529 4.740 -0.044 0.000 0.186 63 N C 1.976 177.349 175.510 -0.228 0.000 1.023 63 N CA 2.026 54.926 53.050 -0.249 0.000 0.852 63 N CB -0.541 37.845 38.487 -0.168 0.000 0.998 63 N HN 0.372 nan 8.380 nan 0.000 0.424 64 T N 0.178 114.548 114.554 -0.306 0.000 2.867 64 T HA -0.047 4.276 4.350 -0.044 0.000 0.268 64 T C 1.596 176.234 174.700 -0.102 0.000 1.057 64 T CA 0.727 62.738 62.100 -0.148 0.000 1.136 64 T CB -0.180 68.662 68.868 -0.044 0.000 0.874 64 T HN -0.011 nan 8.240 nan 0.000 0.466 65 F N 1.907 121.606 119.950 -0.419 0.000 2.146 65 F HA 0.101 4.604 4.527 -0.040 0.000 0.298 65 F C 2.889 178.388 175.800 -0.501 0.000 1.096 65 F CA 0.851 58.423 58.000 -0.713 0.000 1.275 65 F CB -1.722 36.506 39.000 -1.286 0.000 1.008 65 F HN 0.174 nan 8.300 nan 0.000 0.480 66 T N -0.348 114.144 114.554 -0.102 0.000 2.788 66 T HA -0.250 4.073 4.350 -0.044 0.000 0.268 66 T C 1.994 176.671 174.700 -0.039 0.000 1.044 66 T CA 1.562 63.692 62.100 0.050 0.000 1.139 66 T CB -0.315 68.680 68.868 0.210 0.000 0.867 66 T HN 0.318 nan 8.240 nan 0.000 0.454 67 Q N 0.217 119.998 119.800 -0.031 0.000 2.084 67 Q HA -0.140 4.174 4.340 -0.044 0.000 0.202 67 Q C 2.303 178.294 176.000 -0.016 0.000 0.978 67 Q CA 1.597 57.391 55.803 -0.015 0.000 0.844 67 Q CB -0.200 28.536 28.738 -0.003 0.000 0.898 67 Q HN 0.435 nan 8.270 nan 0.000 0.426 68 T N 0.553 115.113 114.554 0.010 0.000 2.684 68 T HA -0.150 4.173 4.350 -0.044 0.000 0.267 68 T C 1.747 176.455 174.700 0.012 0.000 1.036 68 T CA 1.380 63.519 62.100 0.064 0.000 1.148 68 T CB -0.388 68.596 68.868 0.193 0.000 0.863 68 T HN 0.466 nan 8.240 nan 0.000 0.436 69 A N 1.360 124.133 122.820 -0.077 0.000 2.015 69 A HA -0.049 4.245 4.320 -0.044 0.000 0.219 69 A C 2.279 179.669 177.584 -0.322 0.000 1.163 69 A CA 1.114 52.970 52.037 -0.302 0.000 0.646 69 A CB -0.401 18.013 19.000 -0.976 0.000 0.806 69 A HN 0.407 nan 8.150 nan 0.000 0.448 70 R N 0.126 120.504 120.500 -0.203 0.000 2.275 70 R HA 0.051 4.365 4.340 -0.044 0.000 0.199 70 R C 1.034 177.320 176.300 -0.024 0.000 0.989 70 R CA 0.512 56.571 56.100 -0.068 0.000 1.016 70 R CB -0.119 30.180 30.300 -0.002 0.000 0.918 70 R HN 0.465 nan 8.270 nan 0.000 0.473 71 S N 1.601 117.281 115.700 -0.033 0.000 2.572 71 S HA -0.056 4.388 4.470 -0.044 0.000 0.279 71 S C 1.007 175.604 174.600 -0.005 0.000 1.341 71 S CA -0.507 57.685 58.200 -0.014 0.000 1.043 71 S CB 0.932 64.121 63.200 -0.019 0.000 0.887 71 S HN 0.334 nan 8.310 nan 0.000 0.516 72 D N 3.133 123.544 120.400 0.018 0.000 2.378 72 D HA -0.088 4.525 4.640 -0.044 0.000 0.222 72 D C 1.088 177.430 176.300 0.069 0.000 0.980 72 D CA 0.763 54.794 54.000 0.051 0.000 0.907 72 D CB -0.178 40.658 40.800 0.060 0.000 0.899 72 D HN 0.651 nan 8.370 nan 0.000 0.527 73 R N -1.051 119.437 120.500 -0.021 0.000 2.509 73 R HA 0.287 4.601 4.340 -0.044 0.000 0.300 73 R C -0.479 175.459 176.300 -0.604 0.000 0.985 73 R CA -0.318 55.682 56.100 -0.165 0.000 1.092 73 R CB 0.527 30.794 30.300 -0.055 0.000 1.237 73 R HN 0.088 nan 8.270 nan 0.000 0.546 74 C N 0.722 119.833 119.300 -0.315 0.000 2.507 74 C HA 0.863 5.297 4.460 -0.044 0.000 0.319 74 C C -0.720 174.222 174.990 -0.080 0.000 1.208 74 C CA -0.313 58.554 59.018 -0.252 0.000 1.619 74 C CB 1.019 28.692 27.740 -0.111 0.000 2.230 74 C HN 0.460 nan 8.230 nan 0.000 0.492 75 A N 4.214 127.038 122.820 0.006 0.000 2.449 75 A HA 0.797 5.090 4.320 -0.044 0.000 0.302 75 A C -1.355 176.215 177.584 -0.024 0.000 1.048 75 A CA -0.380 51.683 52.037 0.042 0.000 0.708 75 A CB 1.042 20.121 19.000 0.133 0.000 1.274 75 A HN 1.044 nan 8.150 nan 0.000 0.410 76 F N 1.500 121.301 119.950 -0.248 0.000 2.443 76 F HA 0.735 5.233 4.527 -0.048 0.000 0.335 76 F C -1.442 174.052 175.800 -0.510 0.000 1.104 76 F CA -0.769 57.099 58.000 -0.221 0.000 1.013 76 F CB 1.328 40.374 39.000 0.076 0.000 1.136 76 F HN 0.471 nan 8.300 nan 0.000 0.470 77 Y N 4.851 124.588 120.300 -0.937 0.000 2.749 77 Y HA 0.436 4.958 4.550 -0.047 0.000 0.343 77 Y C 0.589 175.976 175.900 -0.855 0.000 1.015 77 Y CA -0.947 56.715 58.100 -0.729 0.000 1.270 77 Y CB 1.115 39.222 38.460 -0.589 0.000 1.097 77 Y HN 0.808 nan 8.280 nan 0.000 0.571 78 G N 0.862 109.136 108.800 -0.876 0.000 2.572 78 G HA2 0.205 4.138 3.960 -0.044 0.000 0.261 78 G HA3 0.205 4.138 3.960 -0.044 0.000 0.261 78 G C 0.303 175.177 174.900 -0.043 0.000 1.197 78 G CA -0.300 44.558 45.100 -0.404 0.000 0.870 78 G HN 0.729 nan 8.290 nan 0.000 0.548 79 N N -2.037 116.691 118.700 0.045 0.000 2.780 79 N HA -0.194 4.519 4.740 -0.044 0.000 0.248 79 N C -0.734 174.819 175.510 0.071 0.000 1.102 79 N CA 0.940 54.038 53.050 0.080 0.000 0.697 79 N CB -1.102 37.455 38.487 0.118 0.000 1.028 79 N HN 0.427 nan 8.380 nan 0.000 0.554 80 V N 0.866 120.816 119.914 0.060 0.000 2.482 80 V HA 0.287 4.380 4.120 -0.044 0.000 0.295 80 V C 0.122 176.234 176.094 0.031 0.000 1.026 80 V CA -0.813 61.525 62.300 0.064 0.000 0.856 80 V CB 1.743 33.653 31.823 0.144 0.000 1.001 80 V HN 0.266 nan 8.190 nan 0.000 0.424 81 E N 4.545 124.743 120.200 -0.003 0.000 2.014 81 E HA 0.414 4.737 4.350 -0.044 0.000 0.275 81 E C -0.743 175.815 176.600 -0.072 0.000 0.997 81 E CA -0.452 55.929 56.400 -0.032 0.000 0.804 81 E CB 1.402 31.083 29.700 -0.031 0.000 1.090 81 E HN 0.517 nan 8.360 nan 0.000 0.401 82 V N 4.211 124.069 119.914 -0.093 0.000 2.655 82 V HA 0.238 4.331 4.120 -0.044 0.000 0.300 82 V C 1.452 177.455 176.094 -0.150 0.000 1.044 82 V CA 1.338 63.555 62.300 -0.139 0.000 1.095 82 V CB 0.894 32.625 31.823 -0.152 0.000 0.952 82 V HN 1.069 nan 8.190 nan 0.000 0.485 83 G N 3.896 112.615 108.800 -0.135 0.000 2.194 83 G HA2 -0.253 3.681 3.960 -0.044 0.000 0.236 83 G HA3 -0.253 3.681 3.960 -0.044 0.000 0.236 83 G C 0.913 175.753 174.900 -0.100 0.000 0.987 83 G CA 0.676 45.701 45.100 -0.126 0.000 0.635 83 G HN 0.722 nan 8.290 nan 0.000 0.520 84 R N -0.687 119.760 120.500 -0.089 0.000 3.275 84 R HA 0.143 4.456 4.340 -0.044 0.000 0.154 84 R C 1.393 177.655 176.300 -0.062 0.000 0.843 84 R CA 0.702 56.761 56.100 -0.068 0.000 1.027 84 R CB -0.226 30.040 30.300 -0.057 0.000 1.423 84 R HN 0.129 nan 8.270 nan 0.000 0.530 85 D N 0.524 120.887 120.400 -0.062 0.000 2.162 85 D HA 0.002 4.615 4.640 -0.044 0.000 0.203 85 D C 0.327 176.575 176.300 -0.086 0.000 0.967 85 D CA 0.871 54.835 54.000 -0.061 0.000 0.840 85 D CB 0.561 41.335 40.800 -0.043 0.000 0.972 85 D HN 0.016 nan 8.370 nan 0.000 0.482 86 V N 0.590 120.440 119.914 -0.107 0.000 2.888 86 V HA 0.381 4.474 4.120 -0.044 0.000 0.309 86 V C -0.566 175.458 176.094 -0.117 0.000 1.114 86 V CA -0.544 61.679 62.300 -0.127 0.000 0.940 86 V CB 2.111 33.824 31.823 -0.184 0.000 1.021 86 V HN 0.195 nan 8.190 nan 0.000 0.426 87 T N 2.732 117.234 114.554 -0.087 0.000 2.902 87 T HA 0.419 4.742 4.350 -0.044 0.000 0.280 87 T C 1.113 175.768 174.700 -0.074 0.000 0.992 87 T CA 0.115 62.169 62.100 -0.076 0.000 1.015 87 T CB 1.545 70.383 68.868 -0.049 0.000 1.044 87 T HN 0.549 nan 8.240 nan 0.000 0.520 88 V N 1.353 121.227 119.914 -0.067 0.000 2.392 88 V HA -0.147 3.946 4.120 -0.044 0.000 0.249 88 V C 2.975 179.059 176.094 -0.017 0.000 1.059 88 V CA 2.180 64.452 62.300 -0.046 0.000 1.051 88 V CB -1.119 30.687 31.823 -0.028 0.000 0.658 88 V HN 0.952 nan 8.190 nan 0.000 0.455 89 Q N 0.555 120.348 119.800 -0.011 0.000 2.124 89 Q HA -0.208 4.106 4.340 -0.044 0.000 0.202 89 Q C 2.065 178.076 176.000 0.019 0.000 0.977 89 Q CA 1.927 57.732 55.803 0.003 0.000 0.850 89 Q CB -0.285 28.453 28.738 0.000 0.000 0.901 89 Q HN 0.726 nan 8.270 nan 0.000 0.429 90 E N -0.406 119.812 120.200 0.030 0.000 2.110 90 E HA -0.154 4.169 4.350 -0.044 0.000 0.193 90 E C 1.934 178.603 176.600 0.115 0.000 0.988 90 E CA 1.226 57.686 56.400 0.100 0.000 0.804 90 E CB -0.126 29.646 29.700 0.119 0.000 0.745 90 E HN 0.354 nan 8.360 nan 0.000 0.458 91 L N 0.725 121.983 121.223 0.058 0.000 2.109 91 L HA -0.190 4.124 4.340 -0.044 0.000 0.207 91 L C 2.437 179.406 176.870 0.165 0.000 1.086 91 L CA 1.037 55.954 54.840 0.128 0.000 0.760 91 L CB -0.292 41.753 42.059 -0.023 0.000 0.910 91 L HN 0.131 nan 8.230 nan 0.000 0.437 92 Q N -0.144 119.703 119.800 0.079 0.000 2.170 92 Q HA -0.210 4.104 4.340 -0.044 0.000 0.203 92 Q C 1.463 177.477 176.000 0.024 0.000 0.976 92 Q CA 1.412 57.255 55.803 0.066 0.000 0.858 92 Q CB -0.057 28.704 28.738 0.039 0.000 0.907 92 Q HN 0.506 nan 8.270 nan 0.000 0.433 93 D N -0.207 120.177 120.400 -0.026 0.000 2.249 93 D HA -0.018 4.595 4.640 -0.044 0.000 0.205 93 D C 1.375 177.529 176.300 -0.243 0.000 0.962 93 D CA 0.968 54.886 54.000 -0.136 0.000 0.860 93 D CB 0.107 40.800 40.800 -0.179 0.000 0.955 93 D HN 0.239 nan 8.370 nan 0.000 0.505 94 A N -0.744 121.967 122.820 -0.181 0.000 2.095 94 A HA 0.095 4.388 4.320 -0.044 0.000 0.212 94 A C 0.323 177.637 177.584 -0.449 0.000 1.162 94 A CA 0.320 52.149 52.037 -0.346 0.000 0.753 94 A CB 0.036 18.920 19.000 -0.194 0.000 0.840 94 A HN 0.088 nan 8.150 nan 0.000 0.468 95 Y N -2.288 117.950 120.300 -0.104 0.000 2.587 95 Y HA 0.464 4.990 4.550 -0.041 0.000 0.337 95 Y C 1.242 177.076 175.900 -0.109 0.000 1.065 95 Y CA -0.547 57.507 58.100 -0.078 0.000 1.126 95 Y CB 1.065 39.551 38.460 0.042 0.000 1.279 95 Y HN 0.233 nan 8.280 nan 0.000 0.489 96 H N 0.294 119.472 119.070 0.180 0.000 2.470 96 H HA 0.396 4.925 4.556 -0.045 0.000 0.289 96 H C -0.105 175.322 175.328 0.164 0.000 1.033 96 H CA 0.882 57.004 56.048 0.123 0.000 1.331 96 H CB 0.380 30.194 29.762 0.086 0.000 1.414 96 H HN 0.517 nan 8.280 nan 0.000 0.545 97 A N 0.218 123.225 122.820 0.312 0.000 2.549 97 A HA 0.592 4.886 4.320 -0.044 0.000 0.297 97 A C -1.532 176.174 177.584 0.204 0.000 1.061 97 A CA -0.587 51.614 52.037 0.274 0.000 0.690 97 A CB 1.522 20.651 19.000 0.215 0.000 1.287 97 A HN -0.009 nan 8.150 nan 0.000 0.402 98 V N 1.375 121.426 119.914 0.229 0.000 2.638 98 V HA 0.534 4.627 4.120 -0.044 0.000 0.306 98 V C -0.714 175.496 176.094 0.194 0.000 1.052 98 V CA -0.590 61.786 62.300 0.127 0.000 0.885 98 V CB 1.861 33.734 31.823 0.082 0.000 0.999 98 V HN 0.757 nan 8.190 nan 0.000 0.424 99 V N 5.798 125.785 119.914 0.122 0.000 2.334 99 V HA 0.419 4.512 4.120 -0.044 0.000 0.281 99 V C -0.059 176.107 176.094 0.121 0.000 1.016 99 V CA -0.500 61.885 62.300 0.140 0.000 0.832 99 V CB 1.418 33.291 31.823 0.083 0.000 0.999 99 V HN 0.652 nan 8.190 nan 0.000 0.439 100 L N 4.192 125.504 121.223 0.149 0.000 2.325 100 L HA 0.335 4.648 4.340 -0.044 0.000 0.284 100 L C 0.593 177.522 176.870 0.097 0.000 1.089 100 L CA 0.317 55.267 54.840 0.184 0.000 0.836 100 L CB 0.879 43.080 42.059 0.237 0.000 1.184 100 L HN 0.668 nan 8.230 nan 0.000 0.444 101 S N 1.657 117.418 115.700 0.102 0.000 2.740 101 S HA 0.111 4.555 4.470 -0.044 0.000 0.244 101 S C 0.328 174.963 174.600 0.059 0.000 1.101 101 S CA -0.566 57.653 58.200 0.032 0.000 1.123 101 S CB -0.001 63.221 63.200 0.037 0.000 1.012 101 S HN 0.630 nan 8.310 nan 0.000 0.491 102 Y N 0.425 120.774 120.300 0.081 0.000 2.470 102 Y HA 0.550 5.075 4.550 -0.041 0.000 0.284 102 Y C 1.008 176.974 175.900 0.109 0.000 1.188 102 Y CA -0.359 57.789 58.100 0.080 0.000 1.269 102 Y CB -0.890 37.608 38.460 0.064 0.000 1.094 102 Y HN 0.348 nan 8.280 nan 0.000 0.518 103 G N 1.406 110.200 108.800 -0.011 0.000 2.564 103 G HA2 -0.067 3.867 3.960 -0.044 0.000 0.273 103 G HA3 -0.067 3.867 3.960 -0.044 0.000 0.273 103 G C -0.220 174.812 174.900 0.220 0.000 1.242 103 G CA 0.175 45.344 45.100 0.115 0.000 0.951 103 G HN 1.328 nan 8.290 nan 0.000 0.564 104 A N -1.048 121.989 122.820 0.362 0.000 2.646 104 A HA 0.724 5.018 4.320 -0.044 0.000 0.312 104 A C 0.269 178.093 177.584 0.400 0.000 1.245 104 A CA 0.937 53.216 52.037 0.403 0.000 0.755 104 A CB 1.294 20.593 19.000 0.499 0.000 1.132 104 A HN 0.879 nan 8.150 nan 0.000 0.458 105 E N 1.075 121.450 120.200 0.291 0.000 2.512 105 E HA 0.030 4.354 4.350 -0.044 0.000 0.195 105 E C -0.249 176.432 176.600 0.136 0.000 1.083 105 E CA 0.666 57.191 56.400 0.209 0.000 0.873 105 E CB 0.162 29.953 29.700 0.152 0.000 0.897 105 E HN 0.715 nan 8.360 nan 0.000 0.514 106 D N -0.875 119.597 120.400 0.119 0.000 2.585 106 D HA 0.179 4.793 4.640 -0.044 0.000 0.254 106 D C -0.546 175.737 176.300 -0.029 0.000 1.067 106 D CA -0.563 53.436 54.000 -0.001 0.000 1.090 106 D CB 0.862 41.617 40.800 -0.075 0.000 1.408 106 D HN 0.199 nan 8.370 nan 0.000 0.554 107 H N -1.063 117.954 119.070 -0.089 0.000 2.569 107 H HA 0.518 5.048 4.556 -0.044 0.000 0.357 107 H C -0.661 174.657 175.328 -0.017 0.000 1.153 107 H CA -0.870 55.106 56.048 -0.120 0.000 1.193 107 H CB 1.307 30.966 29.762 -0.171 0.000 1.602 107 H HN 0.083 nan 8.280 nan 0.000 0.523 108 Q N 1.478 121.339 119.800 0.102 0.000 2.337 108 Q HA 0.407 4.720 4.340 -0.044 0.000 0.270 108 Q C -0.743 175.330 176.000 0.122 0.000 1.002 108 Q CA -0.233 55.608 55.803 0.062 0.000 0.888 108 Q CB 0.692 29.477 28.738 0.078 0.000 1.222 108 Q HN 0.788 nan 8.270 nan 0.000 0.400 109 A N 3.929 126.782 122.820 0.055 0.000 2.316 109 A HA 0.297 4.591 4.320 -0.044 0.000 0.284 109 A C 0.337 177.965 177.584 0.075 0.000 1.115 109 A CA -0.569 51.528 52.037 0.100 0.000 0.812 109 A CB 0.468 19.489 19.000 0.035 0.000 1.064 109 A HN 0.909 nan 8.150 nan 0.000 0.489 110 L N 0.971 122.240 121.223 0.076 0.000 2.072 110 L HA 0.002 4.316 4.340 -0.044 0.000 0.205 110 L C 0.756 177.643 176.870 0.030 0.000 1.079 110 L CA 2.307 57.174 54.840 0.046 0.000 0.752 110 L CB -0.755 41.326 42.059 0.036 0.000 0.906 110 L HN 0.958 nan 8.230 nan 0.000 0.436 111 D N -0.377 120.038 120.400 0.026 0.000 2.760 111 D HA -0.209 4.405 4.640 -0.044 0.000 0.244 111 D C -0.441 175.864 176.300 0.009 0.000 1.123 111 D CA 1.103 55.113 54.000 0.016 0.000 0.719 111 D CB -1.035 39.773 40.800 0.014 0.000 1.045 111 D HN 0.457 nan 8.370 nan 0.000 0.426 112 I N -3.538 117.035 120.570 0.005 0.000 2.994 112 I HA 0.730 4.874 4.170 -0.044 0.000 0.306 112 I C -2.607 173.507 176.117 -0.006 0.000 1.195 112 I CA -2.628 58.672 61.300 -0.000 0.000 1.001 112 I CB 2.315 40.315 38.000 -0.000 0.000 1.244 112 I HN -0.276 nan 8.210 nan 0.000 0.437 113 P HA 0.239 nan 4.420 nan 0.000 0.266 113 P C 0.694 177.984 177.300 -0.016 0.000 1.215 113 P CA 0.954 64.047 63.100 -0.011 0.000 0.763 113 P CB 0.673 32.367 31.700 -0.009 0.000 0.806 114 G N 3.145 111.932 108.800 -0.021 0.000 2.194 114 G HA2 -0.279 3.654 3.960 -0.044 0.000 0.236 114 G HA3 -0.279 3.654 3.960 -0.044 0.000 0.236 114 G C 1.027 175.902 174.900 -0.041 0.000 0.987 114 G CA 0.384 45.466 45.100 -0.030 0.000 0.635 114 G HN 0.591 nan 8.290 nan 0.000 0.520 115 E N 0.237 120.416 120.200 -0.036 0.000 2.171 115 E HA -0.169 4.155 4.350 -0.044 0.000 0.197 115 E C 1.621 178.179 176.600 -0.070 0.000 0.997 115 E CA 1.393 57.766 56.400 -0.044 0.000 0.810 115 E CB -0.223 29.464 29.700 -0.021 0.000 0.738 115 E HN 0.434 nan 8.360 nan 0.000 0.467 116 E N 0.512 120.676 120.200 -0.061 0.000 2.482 116 E HA 0.071 4.395 4.350 -0.044 0.000 0.196 116 E C 0.572 177.113 176.600 -0.099 0.000 1.047 116 E CA 0.065 56.421 56.400 -0.074 0.000 0.869 116 E CB 0.005 29.677 29.700 -0.048 0.000 0.836 116 E HN 0.391 nan 8.360 nan 0.000 0.520 117 L N 2.473 123.637 121.223 -0.097 0.000 2.485 117 L HA 0.041 4.355 4.340 -0.044 0.000 0.275 117 L C -2.044 174.729 176.870 -0.161 0.000 1.207 117 L CA -1.527 53.252 54.840 -0.102 0.000 0.855 117 L CB 0.005 42.017 42.059 -0.078 0.000 1.114 117 L HN -0.205 nan 8.230 nan 0.000 0.485 118 P HA 0.054 nan 4.420 nan 0.000 0.263 118 P C 0.575 177.753 177.300 -0.202 0.000 1.195 118 P CA 0.663 63.651 63.100 -0.187 0.000 0.762 118 P CB 0.712 32.356 31.700 -0.094 0.000 0.799 119 G N 1.228 109.815 108.800 -0.356 0.000 2.211 119 G HA2 -0.153 3.781 3.960 -0.044 0.000 0.201 119 G HA3 -0.153 3.781 3.960 -0.044 0.000 0.201 119 G C -0.180 174.530 174.900 -0.317 0.000 0.997 119 G CA -0.339 44.644 45.100 -0.196 0.000 0.652 119 G HN 0.508 nan 8.290 nan 0.000 0.500 120 V N 1.240 120.816 119.914 -0.563 0.000 2.435 120 V HA 0.876 4.970 4.120 -0.044 0.000 0.290 120 V C -0.248 175.416 176.094 -0.715 0.000 1.030 120 V CA -0.363 61.689 62.300 -0.412 0.000 0.881 120 V CB 1.113 32.794 31.823 -0.237 0.000 0.983 120 V HN 0.252 nan 8.190 nan 0.000 0.445 121 F N 0.974 120.875 119.950 -0.081 0.000 2.668 121 F HA 0.558 5.058 4.527 -0.044 0.000 0.309 121 F C 0.307 176.023 175.800 -0.141 0.000 1.117 121 F CA -0.761 57.180 58.000 -0.099 0.000 0.951 121 F CB 2.006 40.963 39.000 -0.072 0.000 1.323 121 F HN 0.464 nan 8.300 nan 0.000 0.451 122 S N 0.517 116.206 115.700 -0.018 0.000 2.610 122 S HA 0.626 5.069 4.470 -0.044 0.000 0.273 122 S C 0.821 175.400 174.600 -0.036 0.000 1.274 122 S CA -0.189 57.897 58.200 -0.191 0.000 1.023 122 S CB 1.561 64.330 63.200 -0.718 0.000 0.962 122 S HN 0.928 nan 8.310 nan 0.000 0.523 123 A N 2.502 125.317 122.820 -0.007 0.000 1.908 123 A HA -0.180 4.114 4.320 -0.044 0.000 0.218 123 A C 2.266 179.922 177.584 0.119 0.000 1.181 123 A CA 1.853 53.950 52.037 0.100 0.000 0.627 123 A CB -1.012 18.074 19.000 0.144 0.000 0.818 123 A HN 1.054 nan 8.150 nan 0.000 0.445 124 R N -0.156 120.336 120.500 -0.014 0.000 2.105 124 R HA -0.035 4.279 4.340 -0.044 0.000 0.239 124 R C 2.053 178.352 176.300 -0.001 0.000 1.135 124 R CA 1.859 57.934 56.100 -0.042 0.000 0.967 124 R CB -0.663 29.390 30.300 -0.411 0.000 0.861 124 R HN 0.324 nan 8.270 nan 0.000 0.442 125 A N 0.409 123.221 122.820 -0.013 0.000 1.930 125 A HA -0.076 4.218 4.320 -0.044 0.000 0.217 125 A C 2.017 179.627 177.584 0.043 0.000 1.175 125 A CA 1.004 53.053 52.037 0.020 0.000 0.627 125 A CB -0.695 18.326 19.000 0.035 0.000 0.815 125 A HN 0.488 nan 8.150 nan 0.000 0.443 126 F N 0.671 120.562 119.950 -0.098 0.000 2.102 126 F HA -0.152 4.349 4.527 -0.045 0.000 0.298 126 F C 2.307 178.028 175.800 -0.131 0.000 1.105 126 F CA 1.965 59.915 58.000 -0.084 0.000 1.239 126 F CB -0.289 38.676 39.000 -0.059 0.000 0.991 126 F HN 0.030 nan 8.300 nan 0.000 0.474 127 V N 0.324 120.149 119.914 -0.148 0.000 2.287 127 V HA -0.291 3.802 4.120 -0.044 0.000 0.248 127 V C 2.741 178.496 176.094 -0.564 0.000 1.053 127 V CA 2.036 63.919 62.300 -0.694 0.000 1.027 127 V CB -1.709 30.025 31.823 -0.147 0.000 0.646 127 V HN 0.555 nan 8.190 nan 0.000 0.447 128 G N -1.525 107.171 108.800 -0.173 0.000 2.432 128 G HA2 -0.325 3.609 3.960 -0.044 0.000 0.219 128 G HA3 -0.325 3.609 3.960 -0.044 0.000 0.219 128 G C 1.291 176.159 174.900 -0.053 0.000 1.135 128 G CA 0.774 45.833 45.100 -0.069 0.000 0.767 128 G HN 0.662 nan 8.290 nan 0.000 0.550 129 W N 1.908 123.032 121.300 -0.293 0.000 2.354 129 W HA -0.137 4.496 4.660 -0.045 0.000 0.315 129 W C 2.421 178.826 176.519 -0.189 0.000 1.206 129 W CA 1.834 59.029 57.345 -0.249 0.000 1.290 129 W CB -0.673 28.584 29.460 -0.339 0.000 1.152 129 W HN 0.369 nan 8.180 nan 0.000 0.489 130 Y N -0.572 119.507 120.300 -0.368 0.000 2.457 130 Y HA 0.158 4.682 4.550 -0.044 0.000 0.292 130 Y C 1.617 177.352 175.900 -0.275 0.000 1.125 130 Y CA 1.247 59.007 58.100 -0.566 0.000 1.254 130 Y CB -1.703 36.447 38.460 -0.516 0.000 1.012 130 Y HN -0.094 nan 8.280 nan 0.000 0.555 131 N N 0.621 119.294 118.700 -0.045 0.000 2.398 131 N HA 0.122 4.835 4.740 -0.044 0.000 0.188 131 N C 1.367 176.949 175.510 0.120 0.000 1.122 131 N CA 0.955 54.058 53.050 0.087 0.000 0.866 131 N CB 0.209 38.767 38.487 0.120 0.000 0.970 131 N HN 0.668 nan 8.380 nan 0.000 0.462 132 G N 0.567 109.405 108.800 0.064 0.000 2.132 132 G HA2 -0.261 3.673 3.960 -0.044 0.000 0.234 132 G HA3 -0.261 3.673 3.960 -0.044 0.000 0.234 132 G C -0.151 174.908 174.900 0.265 0.000 0.989 132 G CA -0.091 45.087 45.100 0.131 0.000 0.676 132 G HN 0.322 nan 8.290 nan 0.000 0.522 133 L N 1.251 122.582 121.223 0.181 0.000 2.433 133 L HA 0.510 4.823 4.340 -0.044 0.000 0.275 133 L C -0.145 176.701 176.870 -0.040 0.000 1.128 133 L CA -1.456 53.328 54.840 -0.094 0.000 0.875 133 L CB 0.827 42.743 42.059 -0.238 0.000 1.171 133 L HN -0.078 nan 8.230 nan 0.000 0.463 134 P HA -0.267 nan 4.420 nan 0.000 0.216 134 P C 0.973 178.274 177.300 0.001 0.000 1.154 134 P CA 1.821 64.925 63.100 0.008 0.000 0.865 134 P CB -0.038 31.670 31.700 0.014 0.000 0.789 135 E N -0.317 119.867 120.200 -0.027 0.000 2.401 135 E HA -0.174 4.149 4.350 -0.044 0.000 0.199 135 E C 0.617 177.229 176.600 0.021 0.000 1.023 135 E CA 1.141 57.538 56.400 -0.006 0.000 0.859 135 E CB -1.001 28.685 29.700 -0.023 0.000 0.780 135 E HN 0.389 nan 8.360 nan 0.000 0.523 136 N N 0.499 119.221 118.700 0.036 0.000 2.204 136 N HA 0.081 4.795 4.740 -0.044 0.000 0.219 136 N C 0.977 176.573 175.510 0.144 0.000 1.151 136 N CA -0.252 52.844 53.050 0.076 0.000 0.867 136 N CB 0.439 38.974 38.487 0.080 0.000 1.043 136 N HN 0.195 nan 8.380 nan 0.000 0.516 137 R N 0.618 121.187 120.500 0.115 0.000 2.357 137 R HA 0.041 4.355 4.340 -0.044 0.000 0.202 137 R C -0.083 176.321 176.300 0.173 0.000 1.047 137 R CA 1.001 57.187 56.100 0.144 0.000 1.034 137 R CB 0.037 30.386 30.300 0.082 0.000 0.875 137 R HN 0.098 nan 8.270 nan 0.000 0.473 138 E N 0.716 120.996 120.200 0.133 0.000 2.685 138 E HA 0.044 4.368 4.350 -0.044 0.000 0.208 138 E C 0.735 177.368 176.600 0.055 0.000 0.996 138 E CA -0.256 56.204 56.400 0.100 0.000 1.054 138 E CB 0.640 30.380 29.700 0.066 0.000 1.075 138 E HN 0.163 nan 8.360 nan 0.000 0.460 139 L N 1.390 122.624 121.223 0.018 0.000 2.046 139 L HA 0.010 4.323 4.340 -0.044 0.000 0.208 139 L C 0.834 177.546 176.870 -0.264 0.000 1.077 139 L CA 1.760 56.486 54.840 -0.190 0.000 0.747 139 L CB -0.532 41.232 42.059 -0.491 0.000 0.896 139 L HN 0.269 nan 8.230 nan 0.000 0.432 140 A N -0.595 122.048 122.820 -0.295 0.000 2.415 140 A HA -0.156 4.137 4.320 -0.044 0.000 0.292 140 A C -1.693 175.738 177.584 -0.254 0.000 1.452 140 A CA 0.398 52.319 52.037 -0.194 0.000 0.750 140 A CB -2.514 16.473 19.000 -0.023 0.000 1.099 140 A HN 0.478 nan 8.150 nan 0.000 0.391 141 P HA 0.306 nan 4.420 nan 0.000 0.269 141 P C -0.392 176.841 177.300 -0.111 0.000 1.209 141 P CA 0.058 62.922 63.100 -0.394 0.000 0.776 141 P CB 0.598 31.867 31.700 -0.718 0.000 0.876 142 D N 2.216 122.642 120.400 0.043 0.000 2.411 142 D HA 0.133 4.746 4.640 -0.044 0.000 0.225 142 D C 0.385 176.720 176.300 0.057 0.000 1.156 142 D CA -0.162 53.870 54.000 0.054 0.000 0.874 142 D CB -0.254 40.589 40.800 0.072 0.000 1.034 142 D HN 0.221 nan 8.370 nan 0.000 0.502 143 L N 3.008 124.262 121.223 0.052 0.000 2.783 143 L HA 0.103 4.416 4.340 -0.044 0.000 0.236 143 L C 1.553 178.457 176.870 0.056 0.000 1.225 143 L CA -0.105 54.773 54.840 0.065 0.000 1.026 143 L CB -0.174 41.940 42.059 0.092 0.000 1.314 143 L HN 0.348 nan 8.230 nan 0.000 0.489 144 S N -1.730 113.999 115.700 0.048 0.000 2.575 144 S HA 0.014 4.457 4.470 -0.044 0.000 0.215 144 S C 0.968 175.590 174.600 0.037 0.000 0.966 144 S CA -0.626 57.599 58.200 0.041 0.000 0.911 144 S CB -0.624 62.598 63.200 0.036 0.000 0.780 144 S HN 0.512 nan 8.310 nan 0.000 0.514 145 C N 1.471 120.795 119.300 0.041 0.000 2.517 145 C HA 0.769 5.203 4.460 -0.044 0.000 0.357 145 C C 1.190 176.203 174.990 0.038 0.000 1.485 145 C CA -0.064 58.977 59.018 0.039 0.000 2.148 145 C CB 0.677 28.442 27.740 0.043 0.000 2.019 145 C HN 0.554 nan 8.230 nan 0.000 0.576 146 D N -2.006 118.418 120.400 0.039 0.000 2.474 146 D HA 0.176 4.790 4.640 -0.044 0.000 0.213 146 D C 0.140 176.462 176.300 0.036 0.000 1.120 146 D CA 0.078 54.098 54.000 0.034 0.000 0.836 146 D CB -0.126 40.693 40.800 0.030 0.000 1.019 146 D HN 0.582 nan 8.370 nan 0.000 0.507 147 T N 0.284 114.871 114.554 0.055 0.000 2.876 147 T HA 0.779 5.102 4.350 -0.044 0.000 0.289 147 T C -1.011 173.738 174.700 0.080 0.000 1.014 147 T CA -0.638 61.509 62.100 0.077 0.000 0.986 147 T CB 1.891 70.845 68.868 0.144 0.000 1.021 147 T HN 0.239 nan 8.240 nan 0.000 0.458 148 A N 2.320 125.186 122.820 0.076 0.000 2.371 148 A HA 0.822 5.116 4.320 -0.044 0.000 0.311 148 A C -0.950 176.714 177.584 0.133 0.000 1.068 148 A CA -0.624 51.454 52.037 0.068 0.000 0.744 148 A CB 1.262 20.267 19.000 0.010 0.000 1.239 148 A HN 0.654 nan 8.150 nan 0.000 0.435 149 V N 3.390 123.377 119.914 0.123 0.000 2.448 149 V HA 0.451 4.545 4.120 -0.044 0.000 0.295 149 V C -0.466 175.678 176.094 0.082 0.000 1.025 149 V CA -0.198 62.195 62.300 0.154 0.000 0.859 149 V CB 1.389 33.292 31.823 0.133 0.000 0.988 149 V HN 0.741 nan 8.190 nan 0.000 0.431 150 I N 5.640 126.266 120.570 0.093 0.000 2.404 150 I HA 0.473 4.616 4.170 -0.044 0.000 0.293 150 I C -0.677 175.478 176.117 0.063 0.000 0.992 150 I CA -0.492 60.843 61.300 0.058 0.000 1.149 150 I CB 1.763 39.795 38.000 0.054 0.000 1.315 150 I HN 0.340 nan 8.210 nan 0.000 0.446 151 L N 5.822 127.073 121.223 0.047 0.000 2.282 151 L HA 0.831 5.145 4.340 -0.044 0.000 0.288 151 L C 0.422 177.322 176.870 0.051 0.000 1.033 151 L CA -0.378 54.486 54.840 0.040 0.000 0.807 151 L CB 1.393 43.470 42.059 0.029 0.000 1.209 151 L HN 0.888 nan 8.230 nan 0.000 0.423 152 G N 2.774 111.600 108.800 0.043 0.000 2.697 152 G HA2 -0.128 3.805 3.960 -0.044 0.000 0.686 152 G HA3 -0.128 3.805 3.960 -0.044 0.000 0.686 152 G C -0.804 174.144 174.900 0.080 0.000 1.179 152 G CA -0.791 44.341 45.100 0.054 0.000 0.765 152 G HN 0.580 nan 8.290 nan 0.000 0.649 153 Q N 0.560 120.406 119.800 0.075 0.000 2.773 153 Q HA 0.504 4.817 4.340 -0.044 0.000 0.373 153 Q C 0.830 176.921 176.000 0.152 0.000 0.940 153 Q CA 0.100 55.986 55.803 0.139 0.000 1.015 153 Q CB 1.149 29.907 28.738 0.033 0.000 1.349 153 Q HN 1.017 nan 8.270 nan 0.000 0.413 154 G N -0.167 108.759 108.800 0.209 0.000 2.887 154 G HA2 0.141 4.075 3.960 -0.044 0.000 0.277 154 G HA3 0.141 4.075 3.960 -0.044 0.000 0.277 154 G C 0.489 175.572 174.900 0.304 0.000 1.346 154 G CA -0.436 44.794 45.100 0.217 0.000 1.058 154 G HN 0.168 nan 8.290 nan 0.000 0.535 155 N N -0.861 117.991 118.700 0.252 0.000 2.223 155 N HA -0.131 4.583 4.740 -0.044 0.000 0.185 155 N C 2.378 178.001 175.510 0.188 0.000 1.016 155 N CA 0.817 53.997 53.050 0.217 0.000 0.863 155 N CB -0.198 38.401 38.487 0.186 0.000 0.983 155 N HN 0.181 nan 8.380 nan 0.000 0.429 156 V N 1.588 121.621 119.914 0.199 0.000 2.343 156 V HA -0.196 3.897 4.120 -0.044 0.000 0.247 156 V C 2.474 178.685 176.094 0.194 0.000 1.051 156 V CA 1.758 64.188 62.300 0.216 0.000 1.036 156 V CB -1.009 30.975 31.823 0.269 0.000 0.654 156 V HN 0.274 nan 8.190 nan 0.000 0.451 157 A N -0.193 122.734 122.820 0.178 0.000 1.940 157 A HA -0.175 4.119 4.320 -0.044 0.000 0.219 157 A C 2.227 179.860 177.584 0.082 0.000 1.176 157 A CA 1.872 53.993 52.037 0.139 0.000 0.631 157 A CB -0.530 18.565 19.000 0.159 0.000 0.814 157 A HN 0.517 nan 8.150 nan 0.000 0.446 158 L N -0.723 120.534 121.223 0.057 0.000 2.056 158 L HA -0.157 4.156 4.340 -0.044 0.000 0.207 158 L C 2.071 178.919 176.870 -0.037 0.000 1.078 158 L CA 1.340 56.135 54.840 -0.075 0.000 0.749 158 L CB -0.725 41.232 42.059 -0.169 0.000 0.901 158 L HN 0.302 nan 8.230 nan 0.000 0.433 159 D N 0.028 120.465 120.400 0.062 0.000 2.097 159 D HA -0.159 4.454 4.640 -0.044 0.000 0.195 159 D C 2.248 178.627 176.300 0.132 0.000 0.989 159 D CA 1.753 55.804 54.000 0.084 0.000 0.827 159 D CB -0.348 40.547 40.800 0.159 0.000 0.966 159 D HN 0.317 nan 8.370 nan 0.000 0.456 160 V N -0.595 119.444 119.914 0.208 0.000 2.515 160 V HA -0.034 4.060 4.120 -0.044 0.000 0.250 160 V C 2.278 178.438 176.094 0.110 0.000 1.058 160 V CA 1.614 64.083 62.300 0.282 0.000 1.064 160 V CB -0.967 31.018 31.823 0.269 0.000 0.675 160 V HN 0.112 nan 8.190 nan 0.000 0.461 161 A N 0.756 123.584 122.820 0.012 0.000 1.908 161 A HA -0.221 4.073 4.320 -0.044 0.000 0.218 161 A C 2.523 180.052 177.584 -0.090 0.000 1.181 161 A CA 2.204 54.208 52.037 -0.056 0.000 0.627 161 A CB -0.728 18.203 19.000 -0.115 0.000 0.818 161 A HN 0.596 nan 8.150 nan 0.000 0.445 162 R N -0.954 119.473 120.500 -0.121 0.000 2.081 162 R HA -0.111 4.202 4.340 -0.044 0.000 0.235 162 R C 1.739 177.973 176.300 -0.110 0.000 1.131 162 R CA 1.645 57.656 56.100 -0.149 0.000 0.960 162 R CB -0.318 29.880 30.300 -0.170 0.000 0.856 162 R HN 0.420 nan 8.270 nan 0.000 0.436 163 I N 0.837 121.356 120.570 -0.085 0.000 2.439 163 I HA -0.187 3.957 4.170 -0.044 0.000 0.251 163 I C 2.035 178.149 176.117 -0.006 0.000 1.139 163 I CA 1.008 62.232 61.300 -0.127 0.000 1.438 163 I CB -0.271 37.542 38.000 -0.312 0.000 1.085 163 I HN 0.210 nan 8.210 nan 0.000 0.427 164 L N -0.779 120.490 121.223 0.076 0.000 2.131 164 L HA -0.161 4.153 4.340 -0.044 0.000 0.210 164 L C 1.944 178.826 176.870 0.021 0.000 1.092 164 L CA 1.207 56.102 54.840 0.091 0.000 0.759 164 L CB -0.215 41.883 42.059 0.066 0.000 0.903 164 L HN 0.226 nan 8.230 nan 0.000 0.435 165 L N -2.012 119.197 121.223 -0.024 0.000 2.616 165 L HA 0.121 4.435 4.340 -0.044 0.000 0.229 165 L C 0.707 177.538 176.870 -0.065 0.000 1.110 165 L CA -0.239 54.578 54.840 -0.039 0.000 0.884 165 L CB -0.015 42.018 42.059 -0.044 0.000 1.115 165 L HN 0.001 nan 8.230 nan 0.000 0.481 166 T N 2.521 117.025 114.554 -0.083 0.000 2.916 166 T HA 0.150 4.474 4.350 -0.044 0.000 0.303 166 T C -2.298 172.319 174.700 -0.138 0.000 1.025 166 T CA -0.795 61.237 62.100 -0.112 0.000 1.142 166 T CB 0.679 69.485 68.868 -0.103 0.000 0.947 166 T HN -0.090 nan 8.240 nan 0.000 0.544 167 P HA 0.164 nan 4.420 nan 0.000 0.266 167 P C -1.970 175.218 177.300 -0.185 0.000 1.215 167 P CA -1.429 61.521 63.100 -0.250 0.000 0.763 167 P CB 0.141 31.577 31.700 -0.439 0.000 0.806 168 P HA -0.235 nan 4.420 nan 0.000 0.218 168 P C 1.153 178.441 177.300 -0.020 0.000 1.146 168 P CA 1.384 64.453 63.100 -0.053 0.000 0.820 168 P CB 0.023 31.703 31.700 -0.033 0.000 0.778 169 D N -1.413 118.988 120.400 0.002 0.000 2.224 169 D HA -0.158 4.456 4.640 -0.044 0.000 0.205 169 D C 1.702 178.101 176.300 0.165 0.000 0.965 169 D CA 1.075 55.120 54.000 0.076 0.000 0.852 169 D CB -0.560 40.299 40.800 0.100 0.000 0.947 169 D HN 0.347 nan 8.370 nan 0.000 0.494 170 H N -0.947 118.098 119.070 -0.041 0.000 2.423 170 H HA -0.063 4.466 4.556 -0.044 0.000 0.297 170 H C 1.399 176.691 175.328 -0.061 0.000 1.075 170 H CA 0.208 56.228 56.048 -0.046 0.000 1.342 170 H CB 0.453 30.188 29.762 -0.045 0.000 1.395 170 H HN 0.130 nan 8.280 nan 0.000 0.530 171 L N 1.058 122.309 121.223 0.048 0.000 2.478 171 L HA -0.053 4.261 4.340 -0.044 0.000 0.223 171 L C 2.054 178.900 176.870 -0.040 0.000 1.140 171 L CA 0.886 55.706 54.840 -0.033 0.000 0.842 171 L CB -0.687 41.323 42.059 -0.081 0.000 0.953 171 L HN 0.234 nan 8.230 nan 0.000 0.452 172 E N -0.076 120.114 120.200 -0.016 0.000 2.095 172 E HA -0.262 4.062 4.350 -0.044 0.000 0.212 172 E C 1.164 177.744 176.600 -0.034 0.000 1.044 172 E CA 1.578 57.964 56.400 -0.023 0.000 0.857 172 E CB 0.155 29.849 29.700 -0.009 0.000 0.764 172 E HN 0.180 nan 8.360 nan 0.000 0.462 173 K N 0.656 121.036 120.400 -0.034 0.000 2.437 173 K HA 0.056 4.350 4.320 -0.044 0.000 0.198 173 K C 0.545 177.120 176.600 -0.042 0.000 1.024 173 K CA 0.278 56.542 56.287 -0.038 0.000 1.148 173 K CB 0.400 32.877 32.500 -0.038 0.000 0.860 173 K HN 0.299 nan 8.250 nan 0.000 0.515 174 T N -0.764 113.761 114.554 -0.049 0.000 2.814 174 T HA 0.094 4.418 4.350 -0.044 0.000 0.284 174 T C 0.801 175.470 174.700 -0.052 0.000 0.998 174 T CA -0.438 61.630 62.100 -0.052 0.000 0.935 174 T CB 0.878 69.705 68.868 -0.068 0.000 1.167 174 T HN 0.067 nan 8.240 nan 0.000 0.545 175 D N -0.877 119.494 120.400 -0.048 0.000 2.325 175 D HA 0.122 4.735 4.640 -0.044 0.000 0.225 175 D C 0.713 176.981 176.300 -0.052 0.000 1.096 175 D CA -0.624 53.351 54.000 -0.043 0.000 0.844 175 D CB -0.938 39.845 40.800 -0.029 0.000 0.925 175 D HN 0.646 nan 8.370 nan 0.000 0.513 176 I N 1.771 122.295 120.570 -0.077 0.000 3.094 176 I HA -0.058 4.086 4.170 -0.044 0.000 0.291 176 I C 0.604 176.650 176.117 -0.119 0.000 1.250 176 I CA 0.120 61.356 61.300 -0.106 0.000 1.401 176 I CB 0.621 38.522 38.000 -0.165 0.000 1.343 176 I HN 0.135 nan 8.210 nan 0.000 0.599 177 T N 2.119 116.575 114.554 -0.164 0.000 2.926 177 T HA 0.081 4.405 4.350 -0.044 0.000 0.307 177 T C 0.852 175.453 174.700 -0.165 0.000 1.059 177 T CA -0.313 61.687 62.100 -0.166 0.000 1.122 177 T CB 1.206 69.937 68.868 -0.228 0.000 0.972 177 T HN 0.797 nan 8.240 nan 0.000 0.545 178 E N 1.558 121.693 120.200 -0.108 0.000 2.085 178 E HA -0.143 4.180 4.350 -0.044 0.000 0.194 178 E C 2.379 178.923 176.600 -0.093 0.000 0.994 178 E CA 1.238 57.588 56.400 -0.084 0.000 0.801 178 E CB -0.444 29.226 29.700 -0.051 0.000 0.743 178 E HN 0.874 nan 8.360 nan 0.000 0.453 179 A N 0.862 123.621 122.820 -0.102 0.000 1.902 179 A HA -0.126 4.168 4.320 -0.044 0.000 0.217 179 A C 2.316 179.817 177.584 -0.138 0.000 1.181 179 A CA 1.754 53.747 52.037 -0.073 0.000 0.623 179 A CB -0.627 18.357 19.000 -0.027 0.000 0.818 179 A HN 0.367 nan 8.150 nan 0.000 0.443 180 A N -0.731 121.847 122.820 -0.404 0.000 1.929 180 A HA 0.059 4.353 4.320 -0.044 0.000 0.216 180 A C 2.088 179.487 177.584 -0.308 0.000 1.176 180 A CA 1.566 53.169 52.037 -0.724 0.000 0.628 180 A CB -0.560 17.722 19.000 -1.196 0.000 0.816 180 A HN 0.568 nan 8.150 nan 0.000 0.444 181 L N 0.315 121.406 121.223 -0.220 0.000 1.989 181 L HA -0.057 4.256 4.340 -0.044 0.000 0.211 181 L C 2.415 179.255 176.870 -0.050 0.000 1.071 181 L CA 2.322 57.088 54.840 -0.123 0.000 0.749 181 L CB -1.324 40.674 42.059 -0.101 0.000 0.890 181 L HN 0.337 nan 8.230 nan 0.000 0.431 182 G N -0.814 107.966 108.800 -0.034 0.000 2.679 182 G HA2 -0.392 3.542 3.960 -0.044 0.000 0.217 182 G HA3 -0.392 3.542 3.960 -0.044 0.000 0.217 182 G C 1.623 176.553 174.900 0.050 0.000 1.267 182 G CA 1.654 46.760 45.100 0.010 0.000 0.799 182 G HN 0.700 nan 8.290 nan 0.000 0.606 183 A N 0.276 123.157 122.820 0.103 0.000 1.958 183 A HA -0.065 4.229 4.320 -0.044 0.000 0.221 183 A C 2.503 180.182 177.584 0.158 0.000 1.178 183 A CA 1.830 53.972 52.037 0.176 0.000 0.642 183 A CB -0.474 18.738 19.000 0.353 0.000 0.816 183 A HN 0.414 nan 8.150 nan 0.000 0.453 184 L N -1.486 119.813 121.223 0.127 0.000 2.201 184 L HA -0.138 4.176 4.340 -0.044 0.000 0.212 184 L C 2.773 179.675 176.870 0.054 0.000 1.105 184 L CA 1.061 55.961 54.840 0.100 0.000 0.775 184 L CB -0.390 41.699 42.059 0.050 0.000 0.913 184 L HN 0.351 nan 8.230 nan 0.000 0.440 185 R N -0.278 120.243 120.500 0.036 0.000 2.096 185 R HA -0.129 4.185 4.340 -0.044 0.000 0.235 185 R C 1.654 177.972 176.300 0.029 0.000 1.127 185 R CA 0.907 57.020 56.100 0.021 0.000 0.968 185 R CB -0.089 30.219 30.300 0.013 0.000 0.861 185 R HN 0.361 nan 8.270 nan 0.000 0.440 186 Q N 0.119 119.946 119.800 0.045 0.000 2.320 186 Q HA 0.131 4.445 4.340 -0.044 0.000 0.201 186 Q C 0.290 176.320 176.000 0.050 0.000 0.910 186 Q CA 0.061 55.890 55.803 0.044 0.000 0.946 186 Q CB 0.894 29.661 28.738 0.049 0.000 1.062 186 Q HN 0.021 nan 8.270 nan 0.000 0.503 187 S N 0.827 116.561 115.700 0.058 0.000 2.576 187 S HA 0.175 4.618 4.470 -0.044 0.000 0.276 187 S C 0.934 175.559 174.600 0.042 0.000 1.339 187 S CA -0.294 57.943 58.200 0.061 0.000 1.039 187 S CB 0.660 63.908 63.200 0.080 0.000 0.902 187 S HN 0.246 nan 8.310 nan 0.000 0.516 188 R N 2.350 122.874 120.500 0.040 0.000 2.437 188 R HA 0.200 4.513 4.340 -0.044 0.000 0.257 188 R C -0.276 176.039 176.300 0.026 0.000 0.927 188 R CA -0.187 55.931 56.100 0.029 0.000 1.078 188 R CB -0.055 30.262 30.300 0.029 0.000 1.161 188 R HN 0.402 nan 8.270 nan 0.000 0.529 189 V N 2.586 122.519 119.914 0.032 0.000 2.493 189 V HA -0.068 4.026 4.120 -0.044 0.000 0.292 189 V C 0.814 176.912 176.094 0.008 0.000 1.016 189 V CA 1.043 63.358 62.300 0.023 0.000 1.097 189 V CB 0.923 32.766 31.823 0.032 0.000 0.947 189 V HN 0.159 nan 8.190 nan 0.000 0.479 190 K N 1.897 122.294 120.400 -0.005 0.000 2.491 190 K HA 0.237 4.531 4.320 -0.044 0.000 0.211 190 K C 0.202 176.770 176.600 -0.054 0.000 1.210 190 K CA 0.284 56.559 56.287 -0.021 0.000 1.003 190 K CB 1.027 33.519 32.500 -0.014 0.000 1.009 190 K HN 0.734 nan 8.250 nan 0.000 0.577 191 T N 0.336 114.845 114.554 -0.076 0.000 2.881 191 T HA 0.556 4.880 4.350 -0.044 0.000 0.290 191 T C -1.207 173.367 174.700 -0.211 0.000 1.000 191 T CA -0.659 61.328 62.100 -0.188 0.000 0.978 191 T CB 2.241 70.995 68.868 -0.190 0.000 0.997 191 T HN -0.307 nan 8.240 nan 0.000 0.443 192 V N 2.981 122.730 119.914 -0.274 0.000 2.588 192 V HA 0.567 4.661 4.120 -0.044 0.000 0.304 192 V C -1.335 174.628 176.094 -0.219 0.000 1.042 192 V CA -1.026 61.182 62.300 -0.155 0.000 0.877 192 V CB 1.716 33.525 31.823 -0.023 0.000 0.996 192 V HN 0.905 nan 8.190 nan 0.000 0.425 193 W N 4.654 126.000 121.300 0.077 0.000 2.587 193 W HA 0.731 5.364 4.660 -0.045 0.000 0.324 193 W C -0.377 176.175 176.519 0.055 0.000 1.040 193 W CA -0.545 56.843 57.345 0.071 0.000 1.222 193 W CB 1.536 31.017 29.460 0.035 0.000 1.381 193 W HN 0.359 nan 8.180 nan 0.000 0.483 194 I N 4.553 125.306 120.570 0.305 0.000 2.347 194 I HA 0.196 4.339 4.170 -0.044 0.000 0.283 194 I C -0.417 175.751 176.117 0.085 0.000 1.058 194 I CA -0.844 60.564 61.300 0.180 0.000 1.202 194 I CB 0.293 38.411 38.000 0.196 0.000 1.386 194 I HN 0.024 nan 8.210 nan 0.000 0.475 195 V N 5.185 125.120 119.914 0.035 0.000 2.385 195 V HA 0.547 4.641 4.120 -0.044 0.000 0.269 195 V C 0.826 176.862 176.094 -0.096 0.000 1.043 195 V CA -0.418 61.846 62.300 -0.059 0.000 0.906 195 V CB 0.917 32.727 31.823 -0.021 0.000 0.995 195 V HN 0.801 nan 8.190 nan 0.000 0.467 196 G N 4.133 112.810 108.800 -0.206 0.000 2.420 196 G HA2 0.489 4.423 3.960 -0.044 0.000 0.331 196 G HA3 0.489 4.423 3.960 -0.044 0.000 0.331 196 G C 0.691 175.533 174.900 -0.096 0.000 1.168 196 G CA -0.766 44.244 45.100 -0.150 0.000 0.936 196 G HN 0.754 nan 8.290 nan 0.000 0.479 197 R N 0.771 121.250 120.500 -0.035 0.000 2.193 197 R HA 0.151 4.465 4.340 -0.044 0.000 0.213 197 R C 0.855 177.165 176.300 0.017 0.000 1.055 197 R CA 0.308 56.410 56.100 0.004 0.000 0.995 197 R CB 0.190 30.502 30.300 0.021 0.000 0.893 197 R HN 0.427 nan 8.270 nan 0.000 0.459 198 R N 0.046 120.537 120.500 -0.015 0.000 2.942 198 R HA 0.480 4.794 4.340 -0.044 0.000 0.212 198 R C 0.371 176.524 176.300 -0.244 0.000 1.562 198 R CA -0.149 55.933 56.100 -0.029 0.000 0.941 198 R CB 0.345 30.648 30.300 0.006 0.000 2.365 198 R HN 0.176 nan 8.270 nan 0.000 0.524 199 G N -0.523 108.104 108.800 -0.289 0.000 3.075 199 G HA2 0.304 4.237 3.960 -0.044 0.000 0.253 199 G HA3 0.304 4.237 3.960 -0.044 0.000 0.253 199 G C -2.161 172.344 174.900 -0.658 0.000 1.353 199 G CA -1.152 43.520 45.100 -0.713 0.000 1.051 199 G HN 0.210 nan 8.290 nan 0.000 0.553 200 P HA -0.085 nan 4.420 nan 0.000 0.216 200 P C 2.091 179.233 177.300 -0.264 0.000 1.153 200 P CA 0.956 63.582 63.100 -0.790 0.000 0.858 200 P CB 0.071 31.242 31.700 -0.882 0.000 0.789 201 L N -1.405 119.681 121.223 -0.228 0.000 2.261 201 L HA -0.183 4.131 4.340 -0.044 0.000 0.216 201 L C 1.585 178.407 176.870 -0.081 0.000 1.114 201 L CA 1.457 56.233 54.840 -0.108 0.000 0.777 201 L CB -0.896 41.114 42.059 -0.080 0.000 0.910 201 L HN 0.055 nan 8.230 nan 0.000 0.440 202 Q N -0.408 119.338 119.800 -0.090 0.000 2.189 202 Q HA 0.130 4.443 4.340 -0.044 0.000 0.221 202 Q C 0.011 175.956 176.000 -0.091 0.000 0.848 202 Q CA -0.264 55.499 55.803 -0.067 0.000 1.007 202 Q CB 0.568 29.279 28.738 -0.044 0.000 1.116 202 Q HN 0.361 nan 8.270 nan 0.000 0.481 203 V N -2.526 117.299 119.914 -0.148 0.000 2.924 203 V HA 0.438 4.531 4.120 -0.044 0.000 0.305 203 V C 0.910 176.788 176.094 -0.359 0.000 1.073 203 V CA 0.252 62.344 62.300 -0.348 0.000 1.098 203 V CB 1.168 32.571 31.823 -0.699 0.000 1.000 203 V HN 0.170 nan 8.190 nan 0.000 0.484 204 A N 3.090 125.689 122.820 -0.368 0.000 2.267 204 A HA 0.454 4.748 4.320 -0.044 0.000 0.213 204 A C 0.716 178.250 177.584 -0.082 0.000 1.192 204 A CA -0.083 51.854 52.037 -0.166 0.000 0.851 204 A CB -0.459 18.506 19.000 -0.059 0.000 0.881 204 A HN 1.029 nan 8.150 nan 0.000 0.494 205 F N 0.476 120.472 119.950 0.076 0.000 2.368 205 F HA 0.626 5.127 4.527 -0.045 0.000 0.308 205 F C 0.545 176.386 175.800 0.068 0.000 1.198 205 F CA -0.673 57.370 58.000 0.072 0.000 1.130 205 F CB -0.485 38.559 39.000 0.072 0.000 1.300 205 F HN -0.010 nan 8.300 nan 0.000 0.537 206 T N -1.683 113.101 114.554 0.383 0.000 2.940 206 T HA 0.431 4.755 4.350 -0.044 0.000 0.288 206 T C 0.833 175.659 174.700 0.210 0.000 1.045 206 T CA -0.661 61.586 62.100 0.244 0.000 1.018 206 T CB 1.660 70.611 68.868 0.138 0.000 1.151 206 T HN 0.845 nan 8.240 nan 0.000 0.529 207 I N 0.742 121.402 120.570 0.150 0.000 2.163 207 I HA -0.132 4.012 4.170 -0.044 0.000 0.243 207 I C 2.731 178.882 176.117 0.057 0.000 1.085 207 I CA 1.549 62.914 61.300 0.108 0.000 1.347 207 I CB -0.186 37.871 38.000 0.095 0.000 1.044 207 I HN 0.852 nan 8.210 nan 0.000 0.408 208 K N 0.632 121.053 120.400 0.035 0.000 2.103 208 K HA -0.268 4.026 4.320 -0.044 0.000 0.207 208 K C 1.751 178.347 176.600 -0.007 0.000 1.048 208 K CA 2.080 58.370 56.287 0.004 0.000 0.930 208 K CB -0.015 32.471 32.500 -0.023 0.000 0.716 208 K HN 0.324 nan 8.250 nan 0.000 0.444 209 E N 0.738 120.937 120.200 -0.000 0.000 2.158 209 E HA -0.122 4.202 4.350 -0.044 0.000 0.191 209 E C 1.675 178.194 176.600 -0.134 0.000 0.982 209 E CA 0.575 56.955 56.400 -0.034 0.000 0.823 209 E CB -0.157 29.547 29.700 0.007 0.000 0.766 209 E HN 0.246 nan 8.360 nan 0.000 0.468 210 L N 0.657 121.807 121.223 -0.121 0.000 2.093 210 L HA -0.029 4.285 4.340 -0.044 0.000 0.208 210 L C 2.149 178.969 176.870 -0.084 0.000 1.085 210 L CA 1.728 56.451 54.840 -0.196 0.000 0.755 210 L CB -0.130 41.899 42.059 -0.050 0.000 0.904 210 L HN -0.056 nan 8.230 nan 0.000 0.435 211 R N -0.474 120.014 120.500 -0.021 0.000 2.115 211 R HA -0.126 4.188 4.340 -0.044 0.000 0.230 211 R C 2.105 178.398 176.300 -0.011 0.000 1.111 211 R CA 1.478 57.583 56.100 0.009 0.000 0.976 211 R CB -0.079 30.235 30.300 0.022 0.000 0.870 211 R HN 0.538 nan 8.270 nan 0.000 0.445 212 E N -0.299 119.877 120.200 -0.040 0.000 2.106 212 E HA -0.165 4.158 4.350 -0.044 0.000 0.192 212 E C 2.023 178.566 176.600 -0.095 0.000 0.984 212 E CA 0.941 57.317 56.400 -0.040 0.000 0.806 212 E CB 0.076 29.765 29.700 -0.018 0.000 0.750 212 E HN 0.239 nan 8.360 nan 0.000 0.458 213 M N 0.266 119.745 119.600 -0.202 0.000 2.099 213 M HA -0.119 4.335 4.480 -0.044 0.000 0.262 213 M C 2.353 178.590 176.300 -0.106 0.000 1.067 213 M CA 1.278 56.333 55.300 -0.409 0.000 1.124 213 M CB -0.641 31.431 32.600 -0.880 0.000 1.353 213 M HN 0.158 nan 8.290 nan 0.000 0.410 214 I N 0.016 120.651 120.570 0.108 0.000 2.335 214 I HA -0.315 3.829 4.170 -0.044 0.000 0.251 214 I C 1.735 177.960 176.117 0.180 0.000 1.129 214 I CA 1.351 62.828 61.300 0.294 0.000 1.402 214 I CB -0.190 37.931 38.000 0.202 0.000 1.069 214 I HN 0.431 nan 8.210 nan 0.000 0.424 215 Q N 0.058 119.912 119.800 0.090 0.000 2.220 215 Q HA 0.135 4.449 4.340 -0.044 0.000 0.205 215 Q C 0.007 176.039 176.000 0.052 0.000 0.865 215 Q CA -0.378 55.464 55.803 0.065 0.000 0.960 215 Q CB 0.542 29.304 28.738 0.041 0.000 1.097 215 Q HN 0.260 nan 8.270 nan 0.000 0.493 216 L N 3.123 124.372 121.223 0.044 0.000 2.597 216 L HA 0.127 4.441 4.340 -0.044 0.000 0.271 216 L C -2.291 174.598 176.870 0.033 0.000 1.157 216 L CA -1.575 53.273 54.840 0.014 0.000 0.928 216 L CB 0.177 42.207 42.059 -0.048 0.000 1.216 216 L HN -0.113 nan 8.230 nan 0.000 0.481 217 P HA 0.063 nan 4.420 nan 0.000 0.263 217 P C 0.695 177.984 177.300 -0.019 0.000 1.168 217 P CA 1.191 64.305 63.100 0.023 0.000 0.759 217 P CB 0.430 32.167 31.700 0.062 0.000 0.782 218 G N 1.223 110.018 108.800 -0.007 0.000 2.162 218 G HA2 -0.218 3.715 3.960 -0.044 0.000 0.260 218 G HA3 -0.218 3.715 3.960 -0.044 0.000 0.260 218 G C 0.329 175.231 174.900 0.003 0.000 0.976 218 G CA 0.574 45.663 45.100 -0.018 0.000 0.655 218 G HN 0.866 nan 8.290 nan 0.000 0.533 219 T N -2.782 111.794 114.554 0.037 0.000 2.858 219 T HA 0.854 5.177 4.350 -0.044 0.000 0.285 219 T C -0.339 174.404 174.700 0.072 0.000 1.052 219 T CA -0.113 62.033 62.100 0.077 0.000 1.009 219 T CB 2.313 71.295 68.868 0.189 0.000 1.241 219 T HN 1.270 nan 8.240 nan 0.000 0.542 220 R N -0.745 119.779 120.500 0.040 0.000 2.643 220 R HA 0.690 5.003 4.340 -0.044 0.000 0.269 220 R C -3.320 172.783 176.300 -0.329 0.000 1.037 220 R CA -2.032 54.026 56.100 -0.069 0.000 0.894 220 R CB 1.551 31.797 30.300 -0.090 0.000 1.238 220 R HN 0.460 nan 8.270 nan 0.000 0.459 221 P HA 0.303 nan 4.420 nan 0.000 0.286 221 P C -0.871 176.071 177.300 -0.596 0.000 1.261 221 P CA -0.670 61.880 63.100 -0.916 0.000 0.821 221 P CB 1.304 32.632 31.700 -0.621 0.000 1.013 222 M N 3.199 122.419 119.600 -0.634 0.000 1.998 222 M HA 0.308 4.762 4.480 -0.044 0.000 0.289 222 M C -0.916 175.298 176.300 -0.143 0.000 0.886 222 M CA -0.528 54.597 55.300 -0.292 0.000 0.853 222 M CB 0.969 33.453 32.600 -0.194 0.000 1.462 222 M HN 0.085 nan 8.290 nan 0.000 0.375 223 L N 1.837 122.988 121.223 -0.120 0.000 2.307 223 L HA 0.489 4.802 4.340 -0.044 0.000 0.284 223 L C -0.208 176.695 176.870 0.054 0.000 1.023 223 L CA -0.064 54.769 54.840 -0.011 0.000 0.810 223 L CB 1.675 43.614 42.059 -0.198 0.000 1.231 223 L HN 0.488 nan 8.230 nan 0.000 0.423 224 D N 5.553 126.098 120.400 0.242 0.000 2.249 224 D HA 0.237 4.850 4.640 -0.044 0.000 0.246 224 D C -1.614 174.864 176.300 0.297 0.000 1.114 224 D CA -1.841 52.298 54.000 0.232 0.000 0.854 224 D CB 2.102 43.050 40.800 0.248 0.000 1.132 224 D HN 0.220 nan 8.370 nan 0.000 0.461 225 P HA -0.147 nan 4.420 nan 0.000 0.216 225 P C 0.864 178.314 177.300 0.249 0.000 1.150 225 P CA 1.092 64.283 63.100 0.152 0.000 0.837 225 P CB 0.101 31.844 31.700 0.071 0.000 0.786 226 A N -0.356 122.589 122.820 0.209 0.000 2.206 226 A HA -0.087 4.207 4.320 -0.044 0.000 0.211 226 A C 1.701 179.389 177.584 0.173 0.000 1.158 226 A CA 1.096 53.231 52.037 0.163 0.000 0.761 226 A CB -0.830 18.235 19.000 0.109 0.000 0.801 226 A HN 0.063 nan 8.150 nan 0.000 0.473 227 D N -0.916 119.637 120.400 0.254 0.000 2.289 227 D HA 0.023 4.637 4.640 -0.044 0.000 0.207 227 D C 0.277 176.393 176.300 -0.306 0.000 0.966 227 D CA 0.693 54.710 54.000 0.028 0.000 0.868 227 D CB -0.147 40.598 40.800 -0.091 0.000 0.943 227 D HN 0.527 nan 8.370 nan 0.000 0.514 228 F N 0.744 120.701 119.950 0.012 0.000 2.663 228 F HA 0.127 4.628 4.527 -0.044 0.000 0.299 228 F C 0.663 176.463 175.800 0.000 0.000 1.143 228 F CA -0.313 57.678 58.000 -0.015 0.000 1.387 228 F CB 0.066 39.063 39.000 -0.005 0.000 1.019 228 F HN -0.222 nan 8.300 nan 0.000 0.523 229 L N 0.254 121.531 121.223 0.089 0.000 2.417 229 L HA 0.311 4.625 4.340 -0.044 0.000 0.268 229 L C 1.532 178.419 176.870 0.028 0.000 1.158 229 L CA 0.396 55.271 54.840 0.059 0.000 0.819 229 L CB 0.060 42.139 42.059 0.033 0.000 1.112 229 L HN 0.489 nan 8.230 nan 0.000 0.458 230 G N 1.886 110.703 108.800 0.028 0.000 2.187 230 G HA2 -0.274 3.660 3.960 -0.044 0.000 0.261 230 G HA3 -0.274 3.660 3.960 -0.044 0.000 0.261 230 G C 1.024 175.933 174.900 0.016 0.000 1.000 230 G CA 0.557 45.667 45.100 0.015 0.000 0.718 230 G HN 0.522 nan 8.290 nan 0.000 0.519 231 L N 0.097 121.341 121.223 0.035 0.000 1.982 231 L HA 0.081 4.394 4.340 -0.044 0.000 0.206 231 L C 2.599 179.492 176.870 0.038 0.000 1.078 231 L CA 3.010 57.873 54.840 0.038 0.000 0.749 231 L CB -1.188 40.925 42.059 0.089 0.000 0.894 231 L HN 0.390 nan 8.230 nan 0.000 0.436 232 Q N 0.271 120.101 119.800 0.049 0.000 2.585 232 Q HA -0.194 4.120 4.340 -0.044 0.000 0.219 232 Q C 1.343 177.359 176.000 0.028 0.000 0.984 232 Q CA 1.670 57.498 55.803 0.040 0.000 0.915 232 Q CB -0.269 28.493 28.738 0.041 0.000 0.967 232 Q HN 0.788 nan 8.270 nan 0.000 0.530 233 D N -1.815 118.599 120.400 0.023 0.000 2.525 233 D HA -0.051 4.563 4.640 -0.044 0.000 0.248 233 D C 0.882 177.189 176.300 0.012 0.000 1.000 233 D CA 0.234 54.244 54.000 0.016 0.000 0.923 233 D CB -0.516 40.292 40.800 0.013 0.000 1.101 233 D HN 0.192 nan 8.370 nan 0.000 0.493 234 R N 0.824 121.330 120.500 0.010 0.000 2.366 234 R HA 0.173 4.486 4.340 -0.044 0.000 0.201 234 R C 1.013 177.317 176.300 0.007 0.000 1.057 234 R CA 0.463 56.566 56.100 0.005 0.000 1.086 234 R CB -0.503 29.796 30.300 -0.002 0.000 0.914 234 R HN 0.469 nan 8.270 nan 0.000 0.476 235 I N -2.814 117.763 120.570 0.013 0.000 3.491 235 I HA 0.149 4.293 4.170 -0.044 0.000 0.332 235 I C 1.184 177.310 176.117 0.016 0.000 1.565 235 I CA -0.669 60.641 61.300 0.015 0.000 1.050 235 I CB 0.477 38.491 38.000 0.023 0.000 1.348 235 I HN -0.088 nan 8.210 nan 0.000 0.506 236 K N 1.376 121.783 120.400 0.013 0.000 1.975 236 K HA -0.019 4.274 4.320 -0.044 0.000 0.210 236 K C 1.149 177.755 176.600 0.011 0.000 1.041 236 K CA 1.267 57.562 56.287 0.012 0.000 0.942 236 K CB -0.550 31.956 32.500 0.010 0.000 0.729 236 K HN 0.398 nan 8.250 nan 0.000 0.439 237 E N 1.384 121.589 120.200 0.009 0.000 2.455 237 E HA -0.052 4.271 4.350 -0.044 0.000 0.202 237 E C 0.363 176.969 176.600 0.009 0.000 1.045 237 E CA 0.205 56.610 56.400 0.008 0.000 0.872 237 E CB -0.108 29.596 29.700 0.006 0.000 0.792 237 E HN 0.451 nan 8.360 nan 0.000 0.542 238 A N 1.274 124.100 122.820 0.011 0.000 2.466 238 A HA 0.352 4.646 4.320 -0.044 0.000 0.238 238 A C 0.366 177.958 177.584 0.014 0.000 1.074 238 A CA 0.292 52.337 52.037 0.012 0.000 0.774 238 A CB 0.326 19.336 19.000 0.015 0.000 1.015 238 A HN 0.203 nan 8.150 nan 0.000 0.498 239 A N 1.030 123.858 122.820 0.014 0.000 2.332 239 A HA 0.447 4.741 4.320 -0.044 0.000 0.258 239 A C 1.501 179.096 177.584 0.019 0.000 1.087 239 A CA 0.141 52.187 52.037 0.014 0.000 0.802 239 A CB 0.081 19.088 19.000 0.013 0.000 1.042 239 A HN 1.043 nan 8.150 nan 0.000 0.489 240 R N 0.628 121.140 120.500 0.019 0.000 2.143 240 R HA -0.185 4.129 4.340 -0.044 0.000 0.239 240 R C -0.837 175.479 176.300 0.027 0.000 1.126 240 R CA 2.729 58.842 56.100 0.022 0.000 0.927 240 R CB -1.519 28.792 30.300 0.019 0.000 0.860 240 R HN 0.637 nan 8.270 nan 0.000 0.433 241 P HA -0.274 nan 4.420 nan 0.000 0.212 241 P C 0.892 178.216 177.300 0.041 0.000 1.174 241 P CA 2.032 65.151 63.100 0.033 0.000 0.934 241 P CB -0.273 31.444 31.700 0.028 0.000 0.791 242 R N 0.215 120.736 120.500 0.035 0.000 2.075 242 R HA -0.124 4.190 4.340 -0.044 0.000 0.232 242 R C 2.267 178.594 176.300 0.045 0.000 1.126 242 R CA 1.765 57.888 56.100 0.038 0.000 0.963 242 R CB -0.732 29.582 30.300 0.024 0.000 0.858 242 R HN 0.018 nan 8.270 nan 0.000 0.435 243 K N 0.720 121.142 120.400 0.037 0.000 2.097 243 K HA -0.212 4.082 4.320 -0.044 0.000 0.206 243 K C 2.307 178.936 176.600 0.049 0.000 1.049 243 K CA 1.662 57.973 56.287 0.040 0.000 0.933 243 K CB -0.128 32.390 32.500 0.031 0.000 0.717 243 K HN 0.213 nan 8.250 nan 0.000 0.442 244 R N 0.594 121.123 120.500 0.048 0.000 2.080 244 R HA -0.164 4.149 4.340 -0.044 0.000 0.236 244 R C 2.456 178.799 176.300 0.072 0.000 1.137 244 R CA 1.491 57.623 56.100 0.053 0.000 0.943 244 R CB -0.458 29.870 30.300 0.046 0.000 0.846 244 R HN 0.187 nan 8.270 nan 0.000 0.431 245 L N 0.494 121.768 121.223 0.085 0.000 2.013 245 L HA -0.203 4.110 4.340 -0.044 0.000 0.212 245 L C 2.057 179.007 176.870 0.135 0.000 1.073 245 L CA 1.868 56.781 54.840 0.121 0.000 0.753 245 L CB -0.316 41.822 42.059 0.131 0.000 0.890 245 L HN 0.313 nan 8.230 nan 0.000 0.432 246 M N -1.092 118.573 119.600 0.108 0.000 2.460 246 M HA -0.140 4.314 4.480 -0.044 0.000 0.263 246 M C 1.945 178.313 176.300 0.113 0.000 1.071 246 M CA 1.241 56.611 55.300 0.116 0.000 1.096 246 M CB -1.028 31.622 32.600 0.082 0.000 1.408 246 M HN 0.401 nan 8.290 nan 0.000 0.463 247 E N -0.425 119.828 120.200 0.089 0.000 2.385 247 E HA -0.057 4.266 4.350 -0.044 0.000 0.194 247 E C 1.766 178.408 176.600 0.070 0.000 1.013 247 E CA 0.127 56.569 56.400 0.071 0.000 0.866 247 E CB 0.134 29.866 29.700 0.053 0.000 0.832 247 E HN 0.196 nan 8.360 nan 0.000 0.500 248 L N 0.602 121.878 121.223 0.089 0.000 2.162 248 L HA -0.001 4.313 4.340 -0.044 0.000 0.205 248 L C 1.750 178.677 176.870 0.095 0.000 1.086 248 L CA 1.364 56.256 54.840 0.087 0.000 0.778 248 L CB -0.152 41.966 42.059 0.098 0.000 0.928 248 L HN 0.113 nan 8.230 nan 0.000 0.446 249 L N -1.247 120.059 121.223 0.139 0.000 2.072 249 L HA -0.167 4.147 4.340 -0.044 0.000 0.205 249 L C 2.424 179.298 176.870 0.007 0.000 1.079 249 L CA 0.702 55.634 54.840 0.153 0.000 0.752 249 L CB -0.485 41.761 42.059 0.312 0.000 0.906 249 L HN 0.318 nan 8.230 nan 0.000 0.436 250 L N 0.065 121.319 121.223 0.052 0.000 2.005 250 L HA -0.194 4.119 4.340 -0.044 0.000 0.207 250 L C 2.756 179.601 176.870 -0.042 0.000 1.072 250 L CA 1.684 56.525 54.840 0.003 0.000 0.744 250 L CB -0.674 41.433 42.059 0.081 0.000 0.895 250 L HN 0.276 nan 8.230 nan 0.000 0.433 251 R N -0.691 119.805 120.500 -0.006 0.000 2.103 251 R HA -0.201 4.113 4.340 -0.044 0.000 0.234 251 R C 2.012 178.286 176.300 -0.043 0.000 1.132 251 R CA 2.332 58.424 56.100 -0.012 0.000 0.925 251 R CB -0.990 29.314 30.300 0.008 0.000 0.842 251 R HN 0.364 nan 8.270 nan 0.000 0.430 252 T N 0.561 115.092 114.554 -0.038 0.000 2.760 252 T HA -0.201 4.122 4.350 -0.044 0.000 0.269 252 T C 1.623 176.247 174.700 -0.127 0.000 1.047 252 T CA 1.654 63.720 62.100 -0.057 0.000 1.139 252 T CB -0.144 68.717 68.868 -0.013 0.000 0.855 252 T HN 0.466 nan 8.240 nan 0.000 0.471 253 A N 0.606 123.301 122.820 -0.208 0.000 2.220 253 A HA 0.198 4.492 4.320 -0.044 0.000 0.211 253 A C 2.105 179.570 177.584 -0.199 0.000 1.176 253 A CA 1.053 52.908 52.037 -0.303 0.000 0.834 253 A CB 0.053 18.630 19.000 -0.706 0.000 0.868 253 A HN 0.556 nan 8.150 nan 0.000 0.488 254 T N -3.146 111.335 114.554 -0.123 0.000 3.087 254 T HA 0.265 4.588 4.350 -0.044 0.000 0.283 254 T C 0.053 174.730 174.700 -0.038 0.000 0.956 254 T CA 0.052 62.113 62.100 -0.065 0.000 0.894 254 T CB -0.068 68.778 68.868 -0.036 0.000 1.160 254 T HN 0.405 nan 8.240 nan 0.000 0.532 255 E N 1.783 121.959 120.200 -0.039 0.000 2.199 255 E HA 0.349 4.672 4.350 -0.044 0.000 0.269 255 E C -0.987 175.599 176.600 -0.023 0.000 0.899 255 E CA -0.806 55.580 56.400 -0.023 0.000 0.772 255 E CB 1.271 30.962 29.700 -0.016 0.000 1.155 255 E HN 0.181 nan 8.360 nan 0.000 0.408 256 K N 5.388 125.778 120.400 -0.016 0.000 2.412 256 K HA 0.069 4.363 4.320 -0.044 0.000 0.284 256 K C -1.557 175.036 176.600 -0.011 0.000 1.046 256 K CA -1.127 55.152 56.287 -0.014 0.000 0.999 256 K CB 0.516 33.010 32.500 -0.009 0.000 0.941 256 K HN 0.462 nan 8.250 nan 0.000 0.474 257 P HA -0.188 nan 4.420 nan 0.000 0.202 257 P C 0.538 177.835 177.300 -0.004 0.000 1.121 257 P CA 1.010 64.104 63.100 -0.009 0.000 0.939 257 P CB 0.163 31.856 31.700 -0.012 0.000 0.761 258 G N -3.257 105.541 108.800 -0.004 0.000 2.336 258 G HA2 0.199 4.133 3.960 -0.044 0.000 0.286 258 G HA3 0.199 4.133 3.960 -0.044 0.000 0.286 258 G C 0.130 175.029 174.900 -0.002 0.000 1.269 258 G CA -0.065 45.034 45.100 -0.001 0.000 0.873 258 G HN 0.039 nan 8.290 nan 0.000 0.494 259 V N 0.247 120.161 119.914 -0.001 0.000 2.992 259 V HA 0.118 4.212 4.120 -0.044 0.000 0.250 259 V C 2.293 178.387 176.094 -0.000 0.000 1.090 259 V CA 2.377 64.677 62.300 -0.001 0.000 1.101 259 V CB -0.096 31.727 31.823 0.000 0.000 0.743 259 V HN 0.728 nan 8.190 nan 0.000 0.468 260 E N 0.411 120.612 120.200 0.001 0.000 2.057 260 E HA -0.166 4.158 4.350 -0.044 0.000 0.190 260 E C 2.116 178.718 176.600 0.002 0.000 0.969 260 E CA 0.900 57.301 56.400 0.002 0.000 0.812 260 E CB -0.095 29.607 29.700 0.004 0.000 0.777 260 E HN 0.408 nan 8.360 nan 0.000 0.455 261 E N 1.418 121.619 120.200 0.002 0.000 2.204 261 E HA -0.126 4.198 4.350 -0.044 0.000 0.195 261 E C 1.683 178.281 176.600 -0.003 0.000 0.990 261 E CA 1.208 57.609 56.400 0.002 0.000 0.821 261 E CB -0.138 29.564 29.700 0.004 0.000 0.750 261 E HN 0.247 nan 8.360 nan 0.000 0.477 262 A N -0.002 122.814 122.820 -0.005 0.000 2.067 262 A HA 0.206 4.499 4.320 -0.044 0.000 0.217 262 A C 2.245 179.823 177.584 -0.009 0.000 1.156 262 A CA 1.294 53.325 52.037 -0.010 0.000 0.683 262 A CB -0.390 18.604 19.000 -0.010 0.000 0.808 262 A HN 0.330 nan 8.150 nan 0.000 0.455 263 A N -0.676 122.142 122.820 -0.005 0.000 2.081 263 A HA 0.088 4.382 4.320 -0.044 0.000 0.214 263 A C 2.124 179.707 177.584 -0.003 0.000 1.158 263 A CA 0.943 52.978 52.037 -0.004 0.000 0.724 263 A CB -0.331 18.668 19.000 -0.001 0.000 0.826 263 A HN 0.469 nan 8.150 nan 0.000 0.463 264 R N 0.008 120.508 120.500 -0.000 0.000 2.066 264 R HA -0.052 4.261 4.340 -0.044 0.000 0.232 264 R C 2.170 178.469 176.300 -0.002 0.000 1.131 264 R CA 1.298 57.400 56.100 0.003 0.000 0.955 264 R CB -0.200 30.105 30.300 0.009 0.000 0.851 264 R HN 0.462 nan 8.270 nan 0.000 0.432 265 R N -0.228 120.267 120.500 -0.008 0.000 2.193 265 R HA -0.073 4.240 4.340 -0.044 0.000 0.229 265 R C 2.125 178.412 176.300 -0.021 0.000 1.110 265 R CA 1.039 57.127 56.100 -0.020 0.000 0.988 265 R CB -0.165 30.116 30.300 -0.032 0.000 0.871 265 R HN 0.239 nan 8.270 nan 0.000 0.458 266 A N 0.995 123.806 122.820 -0.014 0.000 1.897 266 A HA -0.100 4.194 4.320 -0.044 0.000 0.215 266 A C 1.966 179.544 177.584 -0.011 0.000 1.181 266 A CA 1.549 53.579 52.037 -0.013 0.000 0.620 266 A CB -0.117 18.878 19.000 -0.009 0.000 0.821 266 A HN 0.344 nan 8.150 nan 0.000 0.443 267 S N -0.492 115.203 115.700 -0.008 0.000 2.577 267 S HA 0.572 5.016 4.470 -0.044 0.000 0.219 267 S C 0.634 175.229 174.600 -0.008 0.000 0.962 267 S CA 0.142 58.338 58.200 -0.007 0.000 0.921 267 S CB -0.254 62.944 63.200 -0.003 0.000 0.789 267 S HN 0.732 nan 8.310 nan 0.000 0.497 268 A N 2.311 125.125 122.820 -0.011 0.000 2.409 268 A HA 0.548 4.842 4.320 -0.044 0.000 0.267 268 A C 1.352 178.926 177.584 -0.016 0.000 1.127 268 A CA -0.145 51.886 52.037 -0.011 0.000 0.795 268 A CB 0.284 19.279 19.000 -0.008 0.000 1.061 268 A HN 0.460 nan 8.150 nan 0.000 0.502 269 S N 2.771 118.461 115.700 -0.016 0.000 2.453 269 S HA 0.010 4.453 4.470 -0.044 0.000 0.231 269 S C 0.822 175.409 174.600 -0.021 0.000 1.005 269 S CA 0.535 58.725 58.200 -0.017 0.000 0.949 269 S CB -0.051 63.139 63.200 -0.016 0.000 0.774 269 S HN 0.733 nan 8.310 nan 0.000 0.510 270 R N 0.387 120.876 120.500 -0.019 0.000 2.803 270 R HA 0.842 5.156 4.340 -0.044 0.000 0.276 270 R C -1.002 175.287 176.300 -0.017 0.000 0.978 270 R CA -0.212 55.877 56.100 -0.019 0.000 0.939 270 R CB 2.056 32.350 30.300 -0.009 0.000 1.179 270 R HN 0.277 nan 8.270 nan 0.000 0.472 271 A N 1.920 124.711 122.820 -0.048 0.000 2.539 271 A HA 0.734 5.027 4.320 -0.044 0.000 0.296 271 A C -1.872 175.655 177.584 -0.095 0.000 1.073 271 A CA -0.757 51.221 52.037 -0.099 0.000 0.700 271 A CB 1.476 20.361 19.000 -0.192 0.000 1.296 271 A HN 0.756 nan 8.150 nan 0.000 0.405 272 W N 1.093 122.244 121.300 -0.249 0.000 3.032 272 W HA 0.770 5.404 4.660 -0.043 0.000 0.335 272 W C -0.530 175.840 176.519 -0.249 0.000 1.154 272 W CA -0.830 56.350 57.345 -0.274 0.000 1.204 272 W CB 1.273 30.638 29.460 -0.157 0.000 1.416 272 W HN 1.250 nan 8.180 nan 0.000 0.521 273 G N 2.188 110.914 108.800 -0.123 0.000 2.690 273 G HA2 0.607 4.541 3.960 -0.044 0.000 0.293 273 G HA3 0.607 4.541 3.960 -0.044 0.000 0.293 273 G C -2.334 172.753 174.900 0.311 0.000 1.399 273 G CA -1.069 43.988 45.100 -0.073 0.000 0.890 273 G HN 0.304 nan 8.290 nan 0.000 0.485 274 L N 1.171 122.564 121.223 0.283 0.000 2.295 274 L HA 0.638 4.951 4.340 -0.044 0.000 0.285 274 L C 0.172 177.096 176.870 0.089 0.000 1.035 274 L CA -0.889 54.080 54.840 0.215 0.000 0.806 274 L CB 1.354 43.565 42.059 0.253 0.000 1.214 274 L HN 0.418 nan 8.230 nan 0.000 0.426 275 R N 2.946 123.351 120.500 -0.158 0.000 2.562 275 R HA 0.630 4.943 4.340 -0.044 0.000 0.298 275 R C -1.045 174.956 176.300 -0.498 0.000 0.961 275 R CA -0.511 55.491 56.100 -0.163 0.000 0.881 275 R CB 1.966 32.207 30.300 -0.098 0.000 1.159 275 R HN 0.281 nan 8.270 nan 0.000 0.450 276 F N 0.613 120.519 119.950 -0.073 0.000 2.613 276 F HA 0.394 4.895 4.527 -0.045 0.000 0.342 276 F C 0.523 176.191 175.800 -0.219 0.000 1.066 276 F CA -0.969 56.833 58.000 -0.331 0.000 1.002 276 F CB 0.531 39.125 39.000 -0.676 0.000 1.319 276 F HN 0.436 nan 8.300 nan 0.000 0.495 277 F N 0.326 120.385 119.950 0.181 0.000 3.048 277 F HA -0.238 4.263 4.527 -0.044 0.000 0.269 277 F C 0.056 175.877 175.800 0.035 0.000 0.960 277 F CA 0.028 58.077 58.000 0.081 0.000 0.909 277 F CB -1.611 37.422 39.000 0.055 0.000 0.837 277 F HN 0.227 nan 8.300 nan 0.000 0.768 278 R N 0.059 120.615 120.500 0.094 0.000 2.673 278 R HA 0.751 5.064 4.340 -0.044 0.000 0.281 278 R C -0.384 175.928 176.300 0.021 0.000 0.991 278 R CA -0.598 55.531 56.100 0.048 0.000 0.896 278 R CB 2.154 32.457 30.300 0.005 0.000 1.201 278 R HN 0.106 nan 8.270 nan 0.000 0.457 279 S N 2.322 118.035 115.700 0.021 0.000 2.557 279 S HA 0.551 4.995 4.470 -0.044 0.000 0.291 279 S C -2.582 172.022 174.600 0.007 0.000 1.116 279 S CA -1.519 56.690 58.200 0.015 0.000 0.992 279 S CB 1.694 64.910 63.200 0.025 0.000 1.028 279 S HN 0.301 nan 8.310 nan 0.000 0.484 280 P HA 0.083 nan 4.420 nan 0.000 0.261 280 P C -0.298 177.003 177.300 0.002 0.000 1.203 280 P CA 0.368 63.469 63.100 0.002 0.000 0.767 280 P CB 0.732 32.435 31.700 0.006 0.000 0.785 281 Q N 2.876 122.675 119.800 -0.002 0.000 2.442 281 Q HA 0.066 4.380 4.340 -0.044 0.000 0.228 281 Q C 0.301 176.298 176.000 -0.005 0.000 0.902 281 Q CA 0.376 56.178 55.803 -0.002 0.000 0.933 281 Q CB 0.754 29.490 28.738 -0.003 0.000 1.071 281 Q HN 0.588 nan 8.270 nan 0.000 0.562 282 Q N -0.347 119.448 119.800 -0.008 0.000 2.646 282 Q HA 0.249 4.563 4.340 -0.044 0.000 0.260 282 Q C -1.963 174.028 176.000 -0.014 0.000 0.975 282 Q CA -0.448 55.349 55.803 -0.010 0.000 0.936 282 Q CB 1.580 30.312 28.738 -0.010 0.000 1.591 282 Q HN 0.058 nan 8.270 nan 0.000 0.412 283 V N 4.417 124.321 119.914 -0.017 0.000 2.406 283 V HA 0.348 4.442 4.120 -0.044 0.000 0.272 283 V C 0.143 176.225 176.094 -0.020 0.000 1.043 283 V CA -0.410 61.877 62.300 -0.021 0.000 0.915 283 V CB 0.891 32.695 31.823 -0.031 0.000 0.988 283 V HN 0.639 nan 8.190 nan 0.000 0.466 284 L N 8.117 129.330 121.223 -0.017 0.000 2.305 284 L HA 0.434 4.748 4.340 -0.044 0.000 0.281 284 L C -2.181 174.680 176.870 -0.015 0.000 1.085 284 L CA -1.664 53.167 54.840 -0.014 0.000 0.813 284 L CB 1.235 43.287 42.059 -0.011 0.000 1.157 284 L HN 0.427 nan 8.230 nan 0.000 0.436 285 P HA 0.145 nan 4.420 nan 0.000 0.282 285 P C -0.643 176.651 177.300 -0.010 0.000 1.249 285 P CA -0.656 62.435 63.100 -0.015 0.000 0.806 285 P CB 1.262 32.953 31.700 -0.015 0.000 0.984 286 S N 2.237 117.932 115.700 -0.009 0.000 2.585 286 S HA 0.220 4.664 4.470 -0.044 0.000 0.273 286 S C -1.509 173.089 174.600 -0.004 0.000 1.339 286 S CA -0.750 57.447 58.200 -0.004 0.000 1.028 286 S CB -0.435 62.763 63.200 -0.002 0.000 0.906 286 S HN 0.255 nan 8.310 nan 0.000 0.528 287 P HA -0.261 nan 4.420 nan 0.000 0.224 287 P C 0.816 178.114 177.300 -0.003 0.000 1.153 287 P CA 2.179 65.278 63.100 -0.002 0.000 0.947 287 P CB -0.263 31.437 31.700 0.001 0.000 0.790 288 D N -2.771 117.628 120.400 -0.003 0.000 2.328 288 D HA 0.111 4.724 4.640 -0.044 0.000 0.226 288 D C 1.444 177.740 176.300 -0.006 0.000 1.066 288 D CA 0.690 54.687 54.000 -0.004 0.000 0.861 288 D CB -0.854 39.945 40.800 -0.002 0.000 0.912 288 D HN 0.370 nan 8.370 nan 0.000 0.521 289 G N 1.261 110.056 108.800 -0.008 0.000 2.284 289 G HA2 -0.459 3.475 3.960 -0.044 0.000 0.261 289 G HA3 -0.459 3.475 3.960 -0.044 0.000 0.261 289 G C 1.352 176.243 174.900 -0.015 0.000 0.997 289 G CA 0.353 45.446 45.100 -0.012 0.000 0.621 289 G HN 0.450 nan 8.290 nan 0.000 0.534 290 R N 0.428 120.921 120.500 -0.012 0.000 2.200 290 R HA -0.012 4.302 4.340 -0.044 0.000 0.234 290 R C 1.603 177.891 176.300 -0.020 0.000 1.127 290 R CA 1.683 57.774 56.100 -0.014 0.000 0.989 290 R CB -0.202 30.093 30.300 -0.007 0.000 0.869 290 R HN 0.698 nan 8.270 nan 0.000 0.459 291 R N -0.716 119.772 120.500 -0.020 0.000 2.844 291 R HA 0.530 4.843 4.340 -0.044 0.000 0.264 291 R C -1.600 174.683 176.300 -0.028 0.000 1.077 291 R CA -0.587 55.497 56.100 -0.027 0.000 0.953 291 R CB 0.591 30.881 30.300 -0.016 0.000 1.272 291 R HN -0.073 nan 8.270 nan 0.000 0.447 292 A N -0.251 122.550 122.820 -0.033 0.000 2.331 292 A HA 0.653 4.947 4.320 -0.044 0.000 0.283 292 A C 0.475 178.054 177.584 -0.009 0.000 1.142 292 A CA 0.117 52.137 52.037 -0.028 0.000 0.812 292 A CB 0.754 19.730 19.000 -0.040 0.000 1.074 292 A HN 0.937 nan 8.150 nan 0.000 0.497 293 A N 1.603 124.420 122.820 -0.005 0.000 2.390 293 A HA 0.639 4.932 4.320 -0.044 0.000 0.225 293 A C 0.845 178.434 177.584 0.008 0.000 1.232 293 A CA 0.915 52.955 52.037 0.005 0.000 0.964 293 A CB 0.132 19.134 19.000 0.003 0.000 1.064 293 A HN 2.196 nan 8.150 nan 0.000 0.525 294 G N -0.998 107.803 108.800 0.002 0.000 2.349 294 G HA2 0.476 4.410 3.960 -0.044 0.000 0.294 294 G HA3 0.476 4.410 3.960 -0.044 0.000 0.294 294 G C -1.960 172.936 174.900 -0.007 0.000 1.380 294 G CA -0.063 45.038 45.100 0.002 0.000 0.811 294 G HN 0.685 nan 8.290 nan 0.000 0.519 295 I N -0.462 120.101 120.570 -0.012 0.000 2.582 295 I HA 0.816 4.959 4.170 -0.044 0.000 0.292 295 I C -0.416 175.686 176.117 -0.025 0.000 1.066 295 I CA -1.139 60.151 61.300 -0.017 0.000 1.053 295 I CB 2.117 40.108 38.000 -0.014 0.000 1.241 295 I HN 0.587 nan 8.210 nan 0.000 0.421 296 R N 7.564 128.051 120.500 -0.021 0.000 2.215 296 R HA 0.666 4.979 4.340 -0.044 0.000 0.336 296 R C -1.936 174.352 176.300 -0.019 0.000 0.996 296 R CA -0.245 55.842 56.100 -0.021 0.000 0.847 296 R CB 0.444 30.734 30.300 -0.015 0.000 1.127 296 R HN 0.707 nan 8.270 nan 0.000 0.465 297 L N 3.189 124.398 121.223 -0.024 0.000 2.334 297 L HA 0.740 5.054 4.340 -0.044 0.000 0.275 297 L C 0.083 176.949 176.870 -0.008 0.000 1.036 297 L CA -1.333 53.497 54.840 -0.018 0.000 0.807 297 L CB 1.921 43.962 42.059 -0.030 0.000 1.231 297 L HN 0.741 nan 8.230 nan 0.000 0.438 298 A N 2.056 124.878 122.820 0.003 0.000 2.305 298 A HA 0.660 4.953 4.320 -0.044 0.000 0.322 298 A C -0.313 177.285 177.584 0.025 0.000 1.187 298 A CA -0.526 51.517 52.037 0.010 0.000 0.825 298 A CB 1.106 20.113 19.000 0.012 0.000 1.164 298 A HN 0.409 nan 8.150 nan 0.000 0.498 299 V N 2.239 122.167 119.914 0.023 0.000 2.686 299 V HA 0.500 4.594 4.120 -0.044 0.000 0.295 299 V C 0.946 177.069 176.094 0.048 0.000 1.055 299 V CA 0.562 62.886 62.300 0.040 0.000 1.050 299 V CB 0.933 32.767 31.823 0.019 0.000 0.984 299 V HN 1.138 nan 8.190 nan 0.000 0.482 300 T N 2.565 117.170 114.554 0.086 0.000 2.901 300 T HA 0.833 5.156 4.350 -0.044 0.000 0.293 300 T C -0.750 173.981 174.700 0.053 0.000 1.084 300 T CA -1.170 60.980 62.100 0.083 0.000 1.008 300 T CB 2.256 71.201 68.868 0.128 0.000 1.170 300 T HN 0.829 nan 8.240 nan 0.000 0.509 301 R N 0.920 121.433 120.500 0.023 0.000 2.750 301 R HA 0.744 5.058 4.340 -0.044 0.000 0.281 301 R C -1.089 175.224 176.300 0.021 0.000 0.972 301 R CA -1.127 54.946 56.100 -0.044 0.000 0.912 301 R CB 1.287 31.544 30.300 -0.072 0.000 1.187 301 R HN 0.566 nan 8.270 nan 0.000 0.464 302 L N 2.218 123.452 121.223 0.018 0.000 2.281 302 L HA 0.371 4.685 4.340 -0.044 0.000 0.285 302 L C -0.214 176.665 176.870 0.014 0.000 1.074 302 L CA -0.102 54.772 54.840 0.056 0.000 0.817 302 L CB 1.176 43.297 42.059 0.103 0.000 1.168 302 L HN 0.691 nan 8.230 nan 0.000 0.434 303 E N 2.476 122.687 120.200 0.017 0.000 2.218 303 E HA 0.702 5.025 4.350 -0.044 0.000 0.263 303 E C -0.230 176.374 176.600 0.007 0.000 0.879 303 E CA -0.512 55.891 56.400 0.005 0.000 0.762 303 E CB 2.325 32.025 29.700 0.001 0.000 1.166 303 E HN 0.771 nan 8.360 nan 0.000 0.415 304 G N 2.065 110.867 108.800 0.003 0.000 2.353 304 G HA2 0.119 4.053 3.960 -0.044 0.000 0.424 304 G HA3 0.119 4.053 3.960 -0.044 0.000 0.424 304 G C -1.425 173.475 174.900 0.001 0.000 1.320 304 G CA -0.667 44.434 45.100 0.002 0.000 0.995 304 G HN 0.604 nan 8.290 nan 0.000 0.580 305 I N -1.681 118.889 120.570 -0.001 0.000 2.689 305 I HA 0.835 4.979 4.170 -0.044 0.000 0.299 305 I C 1.030 177.146 176.117 -0.002 0.000 1.059 305 I CA 0.340 61.639 61.300 -0.002 0.000 1.055 305 I CB 1.902 39.900 38.000 -0.003 0.000 1.243 305 I HN 2.602 nan 8.210 nan 0.000 0.425 306 G N 4.737 113.535 108.800 -0.003 0.000 2.596 306 G HA2 -0.265 3.668 3.960 -0.044 0.000 0.304 306 G HA3 -0.265 3.668 3.960 -0.044 0.000 0.304 306 G C 0.121 175.018 174.900 -0.006 0.000 1.189 306 G CA 0.698 45.795 45.100 -0.004 0.000 0.986 306 G HN 0.929 nan 8.290 nan 0.000 0.548 307 E N 0.055 120.250 120.200 -0.007 0.000 3.655 307 E HA 0.469 4.792 4.350 -0.044 0.000 0.280 307 E C 1.527 178.123 176.600 -0.007 0.000 1.425 307 E CA 0.255 56.649 56.400 -0.009 0.000 1.341 307 E CB 0.177 29.870 29.700 -0.011 0.000 1.349 307 E HN 1.982 nan 8.360 nan 0.000 0.775 308 A N -0.483 122.332 122.820 -0.007 0.000 3.413 308 A HA -0.218 4.075 4.320 -0.044 0.000 0.268 308 A C 0.759 178.343 177.584 -0.000 0.000 1.128 308 A CA 1.641 53.675 52.037 -0.005 0.000 1.062 308 A CB -2.678 16.319 19.000 -0.005 0.000 1.121 308 A HN 0.618 nan 8.150 nan 0.000 0.895 309 T N -1.159 113.397 114.554 0.002 0.000 2.907 309 T HA 0.624 4.947 4.350 -0.044 0.000 0.298 309 T C 0.061 174.770 174.700 0.015 0.000 1.017 309 T CA 0.050 62.156 62.100 0.010 0.000 1.118 309 T CB 1.067 69.945 68.868 0.016 0.000 0.948 309 T HN 0.656 nan 8.240 nan 0.000 0.531 310 R N 0.874 121.386 120.500 0.020 0.000 2.854 310 R HA 0.711 5.024 4.340 -0.044 0.000 0.271 310 R C -0.810 175.514 176.300 0.039 0.000 0.994 310 R CA -1.159 54.955 56.100 0.024 0.000 0.945 310 R CB 2.201 32.510 30.300 0.016 0.000 1.194 310 R HN 0.830 nan 8.270 nan 0.000 0.476 311 A N 1.531 124.379 122.820 0.046 0.000 2.290 311 A HA 0.552 4.846 4.320 -0.044 0.000 0.310 311 A C -0.127 177.485 177.584 0.047 0.000 1.202 311 A CA -0.609 51.468 52.037 0.066 0.000 0.837 311 A CB 0.774 19.825 19.000 0.084 0.000 1.139 311 A HN 0.508 nan 8.150 nan 0.000 0.509 312 V N 0.418 120.358 119.914 0.044 0.000 2.769 312 V HA 0.848 4.942 4.120 -0.044 0.000 0.312 312 V C -2.900 173.209 176.094 0.026 0.000 1.061 312 V CA -2.582 59.734 62.300 0.027 0.000 0.931 312 V CB 1.973 33.804 31.823 0.014 0.000 1.010 312 V HN 0.716 nan 8.190 nan 0.000 0.433 313 P HA 0.277 nan 4.420 nan 0.000 0.284 313 P C 0.619 177.922 177.300 0.004 0.000 1.253 313 P CA 0.092 63.201 63.100 0.015 0.000 0.800 313 P CB 1.656 33.363 31.700 0.013 0.000 0.961 314 T N -0.761 113.793 114.554 0.000 0.000 3.009 314 T HA 0.221 4.545 4.350 -0.044 0.000 0.258 314 T C 1.335 176.030 174.700 -0.008 0.000 1.063 314 T CA 1.203 63.298 62.100 -0.009 0.000 1.139 314 T CB -0.642 68.216 68.868 -0.017 0.000 0.890 314 T HN 0.585 nan 8.240 nan 0.000 0.471 315 G N 0.662 109.460 108.800 -0.004 0.000 2.380 315 G HA2 -0.111 3.823 3.960 -0.044 0.000 0.197 315 G HA3 -0.111 3.823 3.960 -0.044 0.000 0.197 315 G C -0.304 174.593 174.900 -0.004 0.000 1.001 315 G CA -0.067 45.031 45.100 -0.004 0.000 0.668 315 G HN 0.566 nan 8.290 nan 0.000 0.483 316 D N -0.067 120.330 120.400 -0.005 0.000 2.411 316 D HA 0.637 5.250 4.640 -0.044 0.000 0.251 316 D C 0.675 176.973 176.300 -0.003 0.000 1.201 316 D CA 0.790 54.787 54.000 -0.005 0.000 0.996 316 D CB 2.028 42.824 40.800 -0.007 0.000 1.101 316 D HN 1.061 nan 8.370 nan 0.000 0.504 317 V N -2.643 117.267 119.914 -0.006 0.000 3.188 317 V HA 0.711 4.804 4.120 -0.044 0.000 0.305 317 V C -1.395 174.691 176.094 -0.014 0.000 1.232 317 V CA -0.894 61.401 62.300 -0.008 0.000 1.043 317 V CB 2.037 33.855 31.823 -0.009 0.000 1.068 317 V HN 0.569 nan 8.190 nan 0.000 0.439 318 E N 0.887 121.074 120.200 -0.021 0.000 2.274 318 E HA 0.501 4.825 4.350 -0.044 0.000 0.269 318 E C -1.858 174.716 176.600 -0.043 0.000 0.891 318 E CA -0.588 55.791 56.400 -0.035 0.000 0.784 318 E CB 1.936 31.607 29.700 -0.047 0.000 1.225 318 E HN 0.856 nan 8.360 nan 0.000 0.412 319 D N 3.694 124.070 120.400 -0.041 0.000 2.232 319 D HA 0.288 4.902 4.640 -0.044 0.000 0.242 319 D C -0.934 175.333 176.300 -0.056 0.000 1.093 319 D CA -0.301 53.675 54.000 -0.039 0.000 0.845 319 D CB 1.363 42.148 40.800 -0.025 0.000 1.124 319 D HN 0.244 nan 8.370 nan 0.000 0.467 320 L N 4.618 125.803 121.223 -0.062 0.000 2.342 320 L HA 0.473 4.787 4.340 -0.044 0.000 0.276 320 L C -2.705 174.147 176.870 -0.031 0.000 0.997 320 L CA -2.031 52.760 54.840 -0.081 0.000 0.838 320 L CB 1.756 43.723 42.059 -0.153 0.000 1.224 320 L HN 0.104 nan 8.230 nan 0.000 0.416 321 P HA 0.460 nan 4.420 nan 0.000 0.276 321 P C -1.186 176.152 177.300 0.064 0.000 1.230 321 P CA -0.334 62.782 63.100 0.027 0.000 0.776 321 P CB 0.732 32.451 31.700 0.032 0.000 0.888 322 C N -0.504 118.830 119.300 0.058 0.000 3.197 322 C HA 0.724 5.157 4.460 -0.044 0.000 0.343 322 C C 0.834 175.855 174.990 0.050 0.000 1.291 322 C CA -0.298 58.766 59.018 0.078 0.000 1.191 322 C CB 1.128 28.930 27.740 0.104 0.000 1.444 322 C HN 0.607 nan 8.230 nan 0.000 0.468 323 G N -0.221 108.610 108.800 0.051 0.000 3.519 323 G HA2 0.496 4.429 3.960 -0.044 0.000 0.269 323 G HA3 0.496 4.429 3.960 -0.044 0.000 0.269 323 G C -0.444 174.480 174.900 0.040 0.000 1.028 323 G CA 0.125 45.247 45.100 0.037 0.000 0.809 323 G HN 0.851 nan 8.290 nan 0.000 0.521 324 L N 1.309 122.559 121.223 0.044 0.000 2.562 324 L HA 0.468 4.781 4.340 -0.044 0.000 0.266 324 L C -1.508 175.383 176.870 0.035 0.000 0.949 324 L CA -0.535 54.335 54.840 0.050 0.000 0.879 324 L CB 2.487 44.571 42.059 0.042 0.000 1.278 324 L HN -0.194 nan 8.230 nan 0.000 0.404 325 V N 5.758 125.689 119.914 0.028 0.000 2.407 325 V HA 0.470 4.563 4.120 -0.044 0.000 0.291 325 V C -0.161 175.945 176.094 0.020 0.000 1.018 325 V CA -0.422 61.886 62.300 0.012 0.000 0.842 325 V CB 1.983 33.799 31.823 -0.012 0.000 0.996 325 V HN 0.513 nan 8.190 nan 0.000 0.426 326 L N 3.759 124.980 121.223 -0.002 0.000 2.316 326 L HA 0.495 4.809 4.340 -0.044 0.000 0.280 326 L C 0.303 177.174 176.870 0.002 0.000 1.006 326 L CA -0.180 54.647 54.840 -0.021 0.000 0.836 326 L CB 1.894 43.877 42.059 -0.127 0.000 1.221 326 L HN 0.636 nan 8.230 nan 0.000 0.418 327 S N 1.699 117.403 115.700 0.005 0.000 2.416 327 S HA 0.218 4.661 4.470 -0.044 0.000 0.287 327 S C 0.276 174.897 174.600 0.034 0.000 1.139 327 S CA -0.276 57.933 58.200 0.016 0.000 1.058 327 S CB 0.643 63.843 63.200 -0.000 0.000 0.967 327 S HN 0.584 nan 8.310 nan 0.000 0.495 328 S N 5.196 120.936 115.700 0.066 0.000 2.422 328 S HA 0.268 4.711 4.470 -0.044 0.000 0.226 328 S C 0.375 175.049 174.600 0.124 0.000 1.242 328 S CA -0.723 57.544 58.200 0.111 0.000 1.231 328 S CB -0.718 62.558 63.200 0.127 0.000 1.067 328 S HN 0.834 nan 8.310 nan 0.000 0.462 329 I N -0.204 120.434 120.570 0.113 0.000 3.850 329 I HA 0.706 4.850 4.170 -0.044 0.000 0.333 329 I C 0.608 176.801 176.117 0.128 0.000 1.511 329 I CA -0.285 61.077 61.300 0.104 0.000 1.199 329 I CB -0.350 37.696 38.000 0.075 0.000 1.217 329 I HN 0.448 nan 8.210 nan 0.000 0.423 330 G N 0.351 109.270 108.800 0.198 0.000 2.539 330 G HA2 -0.090 3.844 3.960 -0.044 0.000 0.686 330 G HA3 -0.090 3.844 3.960 -0.044 0.000 0.686 330 G C -1.248 173.865 174.900 0.354 0.000 1.258 330 G CA -0.911 44.337 45.100 0.247 0.000 0.846 330 G HN 0.132 nan 8.290 nan 0.000 0.647 331 Y N 0.643 121.007 120.300 0.106 0.000 2.565 331 Y HA 0.806 5.330 4.550 -0.043 0.000 0.325 331 Y C 0.973 176.934 175.900 0.102 0.000 1.221 331 Y CA -0.303 57.895 58.100 0.163 0.000 1.316 331 Y CB 1.777 40.399 38.460 0.270 0.000 1.404 331 Y HN 0.882 nan 8.280 nan 0.000 0.527 332 K N -1.005 119.553 120.400 0.264 0.000 2.557 332 K HA 0.609 4.903 4.320 -0.044 0.000 0.261 332 K C -1.415 175.317 176.600 0.220 0.000 0.932 332 K CA -0.782 55.617 56.287 0.186 0.000 0.829 332 K CB 1.653 34.224 32.500 0.119 0.000 1.358 332 K HN 0.379 nan 8.250 nan 0.000 0.430 333 S N 1.112 116.966 115.700 0.256 0.000 2.603 333 S HA 0.400 4.844 4.470 -0.044 0.000 0.268 333 S C -0.497 174.285 174.600 0.304 0.000 1.317 333 S CA -0.690 57.701 58.200 0.318 0.000 1.012 333 S CB 0.390 63.814 63.200 0.374 0.000 0.926 333 S HN 0.535 nan 8.310 nan 0.000 0.539 334 R N 1.332 121.928 120.500 0.159 0.000 2.854 334 R HA 0.527 4.841 4.340 -0.044 0.000 0.271 334 R C -2.951 173.030 176.300 -0.531 0.000 0.994 334 R CA -2.224 53.758 56.100 -0.197 0.000 0.945 334 R CB 0.346 30.578 30.300 -0.113 0.000 1.194 334 R HN 0.344 nan 8.270 nan 0.000 0.476 335 P HA 0.009 nan 4.420 nan 0.000 0.268 335 P C -0.046 177.041 177.300 -0.356 0.000 1.204 335 P CA 0.107 62.737 63.100 -0.783 0.000 0.768 335 P CB 0.917 32.237 31.700 -0.633 0.000 0.842 336 I N 0.757 121.156 120.570 -0.286 0.000 2.628 336 I HA 0.127 4.271 4.170 -0.044 0.000 0.255 336 I C 0.092 176.066 176.117 -0.239 0.000 1.119 336 I CA 0.953 62.021 61.300 -0.387 0.000 1.448 336 I CB 0.421 37.988 38.000 -0.722 0.000 1.133 336 I HN 0.218 nan 8.210 nan 0.000 0.438 337 D N -0.030 120.275 120.400 -0.159 0.000 2.890 337 D HA 0.242 4.856 4.640 -0.044 0.000 0.233 337 D C -2.276 173.989 176.300 -0.059 0.000 1.306 337 D CA -1.749 52.191 54.000 -0.101 0.000 0.929 337 D CB 2.146 42.891 40.800 -0.091 0.000 1.512 337 D HN -0.095 nan 8.370 nan 0.000 0.568 338 P HA -0.056 nan 4.420 nan 0.000 0.236 338 P C 1.154 178.452 177.300 -0.004 0.000 1.172 338 P CA 0.634 63.718 63.100 -0.026 0.000 0.759 338 P CB 0.177 31.859 31.700 -0.031 0.000 0.843 339 S N -1.995 113.700 115.700 -0.008 0.000 2.496 339 S HA 0.028 4.472 4.470 -0.044 0.000 0.224 339 S C 0.769 175.381 174.600 0.020 0.000 0.996 339 S CA 0.006 58.208 58.200 0.002 0.000 0.927 339 S CB -0.739 62.459 63.200 -0.004 0.000 0.774 339 S HN -0.104 nan 8.310 nan 0.000 0.524 340 V N 4.279 124.213 119.914 0.033 0.000 2.432 340 V HA 0.396 4.490 4.120 -0.044 0.000 0.275 340 V C -2.145 174.015 176.094 0.111 0.000 1.043 340 V CA -2.022 60.320 62.300 0.070 0.000 0.925 340 V CB 0.858 32.736 31.823 0.092 0.000 0.985 340 V HN 0.323 nan 8.190 nan 0.000 0.466 341 P HA 0.208 nan 4.420 nan 0.000 0.268 341 P C -1.005 176.436 177.300 0.236 0.000 1.208 341 P CA 0.111 63.285 63.100 0.122 0.000 0.777 341 P CB 0.245 31.983 31.700 0.063 0.000 0.875 342 F N 0.837 120.804 119.950 0.028 0.000 2.639 342 F HA 0.220 4.719 4.527 -0.046 0.000 0.320 342 F C -1.461 174.353 175.800 0.023 0.000 1.128 342 F CA -0.828 57.194 58.000 0.037 0.000 1.037 342 F CB 1.633 40.663 39.000 0.050 0.000 1.288 342 F HN 0.128 nan 8.300 nan 0.000 0.463 343 D N 7.662 127.682 120.400 -0.633 0.000 2.412 343 D HA 0.383 4.996 4.640 -0.044 0.000 0.224 343 D C -1.943 174.071 176.300 -0.475 0.000 1.093 343 D CA -2.390 51.371 54.000 -0.397 0.000 0.850 343 D CB 1.948 42.559 40.800 -0.314 0.000 1.046 343 D HN 0.235 nan 8.370 nan 0.000 0.507 344 P HA -0.098 nan 4.420 nan 0.000 0.237 344 P C 0.637 177.951 177.300 0.024 0.000 1.178 344 P CA 0.624 63.792 63.100 0.113 0.000 0.766 344 P CB 0.406 32.216 31.700 0.185 0.000 0.876 345 K N -0.027 120.344 120.400 -0.049 0.000 2.099 345 K HA 0.063 4.357 4.320 -0.044 0.000 0.203 345 K C 1.940 178.506 176.600 -0.056 0.000 1.047 345 K CA 1.104 57.369 56.287 -0.037 0.000 0.963 345 K CB -1.309 31.170 32.500 -0.035 0.000 0.759 345 K HN 0.083 nan 8.250 nan 0.000 0.451 346 L N 0.296 121.454 121.223 -0.107 0.000 2.477 346 L HA 0.286 4.600 4.340 -0.044 0.000 0.220 346 L C 0.641 177.437 176.870 -0.123 0.000 1.106 346 L CA 0.365 55.138 54.840 -0.112 0.000 0.851 346 L CB -0.321 41.661 42.059 -0.128 0.000 0.994 346 L HN 0.673 nan 8.230 nan 0.000 0.462 347 G N 1.159 109.854 108.800 -0.175 0.000 2.272 347 G HA2 -0.214 3.720 3.960 -0.044 0.000 0.280 347 G HA3 -0.214 3.720 3.960 -0.044 0.000 0.280 347 G C -0.265 174.531 174.900 -0.173 0.000 1.067 347 G CA 0.264 45.315 45.100 -0.081 0.000 0.902 347 G HN 0.142 nan 8.290 nan 0.000 0.500 348 V N -1.017 118.596 119.914 -0.502 0.000 3.130 348 V HA 0.610 4.704 4.120 -0.044 0.000 0.310 348 V C 0.461 176.287 176.094 -0.447 0.000 1.158 348 V CA -0.904 61.209 62.300 -0.313 0.000 1.029 348 V CB 2.369 34.080 31.823 -0.186 0.000 1.057 348 V HN 0.297 nan 8.190 nan 0.000 0.436 349 V N 4.607 124.460 119.914 -0.102 0.000 2.427 349 V HA 0.234 4.327 4.120 -0.044 0.000 0.268 349 V C -2.173 173.884 176.094 -0.061 0.000 1.046 349 V CA -1.499 60.799 62.300 -0.003 0.000 0.970 349 V CB 1.061 32.955 31.823 0.118 0.000 1.001 349 V HN 0.742 nan 8.190 nan 0.000 0.476 350 P HA 0.090 nan 4.420 nan 0.000 0.261 350 P C -0.689 176.588 177.300 -0.038 0.000 1.183 350 P CA 0.335 63.394 63.100 -0.068 0.000 0.761 350 P CB 0.222 31.885 31.700 -0.061 0.000 0.785 351 N N 1.692 120.370 118.700 -0.037 0.000 2.927 351 N HA 0.618 5.331 4.740 -0.044 0.000 0.248 351 N C -1.522 173.976 175.510 -0.020 0.000 1.443 351 N CA -0.993 52.042 53.050 -0.026 0.000 0.870 351 N CB 0.862 39.342 38.487 -0.011 0.000 1.444 351 N HN 0.167 nan 8.380 nan 0.000 0.519 352 M N 0.978 120.569 119.600 -0.014 0.000 2.022 352 M HA 0.548 5.001 4.480 -0.044 0.000 0.298 352 M C -0.947 175.361 176.300 0.014 0.000 0.909 352 M CA 0.047 55.344 55.300 -0.006 0.000 0.914 352 M CB 0.380 32.973 32.600 -0.011 0.000 1.486 352 M HN 0.612 nan 8.290 nan 0.000 0.415 353 E N 3.258 123.469 120.200 0.018 0.000 2.440 353 E HA -0.213 4.111 4.350 -0.044 0.000 0.246 353 E C 0.877 177.518 176.600 0.067 0.000 1.165 353 E CA 1.650 58.071 56.400 0.036 0.000 0.726 353 E CB -2.044 27.677 29.700 0.035 0.000 1.271 353 E HN 1.487 nan 8.360 nan 0.000 0.397 354 G N -0.388 108.451 108.800 0.065 0.000 2.213 354 G HA2 -0.346 3.588 3.960 -0.044 0.000 0.236 354 G HA3 -0.346 3.588 3.960 -0.044 0.000 0.236 354 G C 0.274 175.246 174.900 0.120 0.000 0.991 354 G CA 0.200 45.370 45.100 0.116 0.000 0.629 354 G HN 0.255 nan 8.290 nan 0.000 0.517 355 R N 0.812 121.331 120.500 0.031 0.000 2.248 355 R HA 0.444 4.758 4.340 -0.044 0.000 0.328 355 R C 0.437 176.662 176.300 -0.126 0.000 1.067 355 R CA -0.416 55.602 56.100 -0.137 0.000 0.924 355 R CB 1.505 31.741 30.300 -0.107 0.000 1.013 355 R HN 0.112 nan 8.270 nan 0.000 0.454 356 V N 4.600 124.416 119.914 -0.163 0.000 2.599 356 V HA -0.059 4.035 4.120 -0.044 0.000 0.300 356 V C 0.845 176.892 176.094 -0.080 0.000 1.034 356 V CA -0.060 62.190 62.300 -0.084 0.000 1.115 356 V CB 1.048 32.840 31.823 -0.052 0.000 0.934 356 V HN 0.474 nan 8.190 nan 0.000 0.485 357 V N 6.356 126.241 119.914 -0.048 0.000 2.506 357 V HA -0.005 4.089 4.120 -0.044 0.000 0.296 357 V C 0.890 176.961 176.094 -0.038 0.000 1.004 357 V CA 0.575 62.850 62.300 -0.041 0.000 1.150 357 V CB -0.470 31.334 31.823 -0.030 0.000 0.911 357 V HN 1.112 nan 8.190 nan 0.000 0.476 358 D N 2.631 123.005 120.400 -0.044 0.000 2.870 358 D HA -0.145 4.469 4.640 -0.044 0.000 0.228 358 D C -0.200 176.076 176.300 -0.040 0.000 1.147 358 D CA 0.907 54.884 54.000 -0.037 0.000 0.757 358 D CB -0.847 39.939 40.800 -0.024 0.000 1.091 358 D HN 0.462 nan 8.370 nan 0.000 0.429 359 V N 0.111 119.990 119.914 -0.060 0.000 2.465 359 V HA 0.238 4.332 4.120 -0.044 0.000 0.263 359 V C -2.142 173.898 176.094 -0.091 0.000 0.981 359 V CA -1.342 60.923 62.300 -0.057 0.000 0.838 359 V CB 1.709 33.508 31.823 -0.041 0.000 1.068 359 V HN -0.150 nan 8.190 nan 0.000 0.458 360 P HA 0.198 nan 4.420 nan 0.000 0.263 360 P C 1.222 178.500 177.300 -0.038 0.000 1.175 360 P CA 1.741 64.806 63.100 -0.058 0.000 0.761 360 P CB 0.640 32.333 31.700 -0.012 0.000 0.794 361 G N 1.178 109.964 108.800 -0.023 0.000 2.234 361 G HA2 -0.256 3.678 3.960 -0.044 0.000 0.260 361 G HA3 -0.256 3.678 3.960 -0.044 0.000 0.260 361 G C -0.290 174.655 174.900 0.074 0.000 0.987 361 G CA 0.014 45.183 45.100 0.115 0.000 0.625 361 G HN 0.594 nan 8.290 nan 0.000 0.532 362 L N 1.025 122.150 121.223 -0.163 0.000 2.305 362 L HA 0.848 5.161 4.340 -0.044 0.000 0.284 362 L C -0.463 176.212 176.870 -0.325 0.000 1.013 362 L CA -1.586 53.196 54.840 -0.098 0.000 0.819 362 L CB 0.827 42.856 42.059 -0.049 0.000 1.227 362 L HN 0.151 nan 8.230 nan 0.000 0.417 363 Y N 2.972 123.303 120.300 0.051 0.000 2.659 363 Y HA 0.749 5.286 4.550 -0.022 0.000 0.333 363 Y C 0.150 176.078 175.900 0.046 0.000 1.064 363 Y CA -0.679 57.449 58.100 0.046 0.000 1.141 363 Y CB 1.749 40.237 38.460 0.046 0.000 1.316 363 Y HN 0.750 nan 8.280 nan 0.000 0.509 364 C N -1.268 118.162 119.300 0.216 0.000 3.086 364 C HA 0.943 5.377 4.460 -0.044 0.000 0.311 364 C C -0.889 174.160 174.990 0.098 0.000 1.260 364 C CA -0.840 58.250 59.018 0.121 0.000 1.426 364 C CB 1.244 29.024 27.740 0.068 0.000 1.826 364 C HN 0.727 nan 8.230 nan 0.000 0.474 365 S N 0.390 116.127 115.700 0.061 0.000 2.564 365 S HA 0.953 5.396 4.470 -0.044 0.000 0.274 365 S C 0.284 174.910 174.600 0.043 0.000 1.124 365 S CA 0.720 58.951 58.200 0.051 0.000 0.869 365 S CB 1.463 64.693 63.200 0.050 0.000 1.105 365 S HN 2.702 nan 8.310 nan 0.000 0.472 366 G N 1.770 110.611 108.800 0.068 0.000 2.525 366 G HA2 -0.264 3.669 3.960 -0.044 0.000 0.248 366 G HA3 -0.264 3.669 3.960 -0.044 0.000 0.248 366 G C 0.300 175.336 174.900 0.228 0.000 1.238 366 G CA 0.459 45.634 45.100 0.125 0.000 0.926 366 G HN 0.651 nan 8.290 nan 0.000 0.574 367 W N -0.221 121.063 121.300 -0.026 0.000 2.350 367 W HA 0.117 4.745 4.660 -0.053 0.000 0.289 367 W C 2.897 179.386 176.519 -0.050 0.000 1.215 367 W CA 1.718 59.049 57.345 -0.024 0.000 1.236 367 W CB -1.157 28.303 29.460 -0.001 0.000 1.130 367 W HN 0.480 nan 8.180 nan 0.000 0.541 368 V N 0.731 120.701 119.914 0.092 0.000 2.970 368 V HA -0.180 3.914 4.120 -0.044 0.000 0.260 368 V C 2.270 178.345 176.094 -0.032 0.000 1.100 368 V CA 2.051 64.317 62.300 -0.056 0.000 1.122 368 V CB -0.394 31.190 31.823 -0.399 0.000 0.721 368 V HN 0.164 nan 8.190 nan 0.000 0.483 369 K N -0.685 119.717 120.400 0.003 0.000 2.128 369 K HA -0.000 4.294 4.320 -0.044 0.000 0.202 369 K C 1.891 178.487 176.600 -0.006 0.000 1.050 369 K CA 0.491 56.780 56.287 0.004 0.000 0.966 369 K CB 0.089 32.605 32.500 0.027 0.000 0.759 369 K HN 0.241 nan 8.250 nan 0.000 0.454 370 R N 0.042 120.545 120.500 0.005 0.000 2.404 370 R HA 0.261 4.575 4.340 -0.044 0.000 0.237 370 R C 0.164 176.415 176.300 -0.081 0.000 0.907 370 R CA 0.647 56.730 56.100 -0.028 0.000 1.063 370 R CB 1.024 31.318 30.300 -0.009 0.000 1.134 370 R HN 0.402 nan 8.270 nan 0.000 0.529 371 G N 1.902 110.637 108.800 -0.108 0.000 2.515 371 G HA2 -0.121 3.813 3.960 -0.044 0.000 0.686 371 G HA3 -0.121 3.813 3.960 -0.044 0.000 0.686 371 G C -2.799 171.845 174.900 -0.426 0.000 1.274 371 G CA -0.980 44.008 45.100 -0.187 0.000 0.874 371 G HN -0.123 nan 8.290 nan 0.000 0.631 372 P HA 0.269 nan 4.420 nan 0.000 0.220 372 P C 0.131 176.461 177.300 -1.617 0.000 1.778 372 P CA 0.474 62.800 63.100 -1.290 0.000 0.912 372 P CB -0.395 30.954 31.700 -0.585 0.000 1.861 373 T N -3.229 110.596 114.554 -1.216 0.000 2.900 373 T HA 0.769 5.093 4.350 -0.044 0.000 0.303 373 T C -0.174 174.434 174.700 -0.154 0.000 1.142 373 T CA -0.678 61.093 62.100 -0.548 0.000 1.007 373 T CB 2.177 70.886 68.868 -0.264 0.000 1.156 373 T HN 0.295 nan 8.240 nan 0.000 0.490 374 G N 0.298 109.171 108.800 0.122 0.000 2.525 374 G HA2 0.399 4.333 3.960 -0.044 0.000 0.685 374 G HA3 0.399 4.333 3.960 -0.044 0.000 0.685 374 G C -0.583 174.508 174.900 0.318 0.000 1.285 374 G CA -0.362 44.869 45.100 0.219 0.000 0.849 374 G HN 1.896 nan 8.290 nan 0.000 0.653 375 V N 0.451 120.473 119.914 0.180 0.000 3.262 375 V HA 0.688 4.782 4.120 -0.044 0.000 0.313 375 V C 1.989 178.142 176.094 0.098 0.000 1.070 375 V CA 0.039 62.418 62.300 0.132 0.000 1.049 375 V CB 0.925 32.796 31.823 0.080 0.000 1.157 375 V HN 0.941 nan 8.190 nan 0.000 0.454 376 I N 1.030 121.640 120.570 0.066 0.000 2.194 376 I HA -0.234 3.909 4.170 -0.044 0.000 0.246 376 I C 2.740 178.887 176.117 0.048 0.000 1.093 376 I CA 2.359 63.706 61.300 0.077 0.000 1.355 376 I CB -0.574 37.484 38.000 0.098 0.000 1.046 376 I HN 1.038 nan 8.210 nan 0.000 0.413 377 T N -2.799 111.759 114.554 0.006 0.000 2.867 377 T HA -0.141 4.183 4.350 -0.044 0.000 0.268 377 T C 1.791 176.438 174.700 -0.089 0.000 1.057 377 T CA 1.779 63.841 62.100 -0.065 0.000 1.136 377 T CB -0.783 68.056 68.868 -0.048 0.000 0.874 377 T HN 0.243 nan 8.240 nan 0.000 0.466 378 T N 1.942 116.483 114.554 -0.022 0.000 2.777 378 T HA -0.065 4.259 4.350 -0.044 0.000 0.266 378 T C 2.257 176.943 174.700 -0.024 0.000 1.040 378 T CA 1.721 63.814 62.100 -0.011 0.000 1.141 378 T CB -0.894 68.000 68.868 0.044 0.000 0.868 378 T HN 0.474 nan 8.240 nan 0.000 0.444 379 T N 2.397 116.964 114.554 0.021 0.000 2.759 379 T HA -0.091 4.233 4.350 -0.044 0.000 0.269 379 T C 1.924 176.567 174.700 -0.094 0.000 1.042 379 T CA 1.259 63.374 62.100 0.025 0.000 1.140 379 T CB -0.339 68.567 68.868 0.064 0.000 0.864 379 T HN 0.335 nan 8.240 nan 0.000 0.455 380 M N 1.396 120.847 119.600 -0.247 0.000 2.067 380 M HA -0.168 4.286 4.480 -0.044 0.000 0.260 380 M C 2.581 178.355 176.300 -0.877 0.000 1.069 380 M CA 2.296 57.158 55.300 -0.729 0.000 1.117 380 M CB -0.496 31.378 32.600 -1.210 0.000 1.334 380 M HN 0.401 nan 8.290 nan 0.000 0.407 381 T N -2.963 111.264 114.554 -0.545 0.000 2.904 381 T HA -0.136 4.188 4.350 -0.044 0.000 0.267 381 T C 1.357 175.936 174.700 -0.201 0.000 1.059 381 T CA 1.675 63.551 62.100 -0.373 0.000 1.137 381 T CB -0.599 68.188 68.868 -0.135 0.000 0.879 381 T HN 0.455 nan 8.240 nan 0.000 0.467 382 D N 0.960 121.270 120.400 -0.149 0.000 2.224 382 D HA 0.015 4.628 4.640 -0.044 0.000 0.205 382 D C 2.242 178.508 176.300 -0.057 0.000 0.965 382 D CA 0.735 54.697 54.000 -0.063 0.000 0.852 382 D CB -0.246 40.542 40.800 -0.020 0.000 0.947 382 D HN 0.394 nan 8.370 nan 0.000 0.494 383 S N -0.542 115.089 115.700 -0.116 0.000 2.368 383 S HA -0.082 4.361 4.470 -0.044 0.000 0.224 383 S C 1.525 176.142 174.600 0.028 0.000 1.029 383 S CA 0.415 58.591 58.200 -0.040 0.000 0.988 383 S CB -0.305 62.890 63.200 -0.008 0.000 0.838 383 S HN 0.267 nan 8.310 nan 0.000 0.462 384 F N 2.149 122.048 119.950 -0.084 0.000 2.126 384 F HA -0.068 4.407 4.527 -0.087 0.000 0.299 384 F C 2.024 177.623 175.800 -0.335 0.000 1.096 384 F CA 0.258 58.116 58.000 -0.237 0.000 1.255 384 F CB -1.428 37.480 39.000 -0.152 0.000 0.997 384 F HN 0.153 nan 8.300 nan 0.000 0.479 385 L N -0.852 120.363 121.223 -0.012 0.000 2.012 385 L HA -0.246 4.068 4.340 -0.044 0.000 0.210 385 L C 2.404 179.242 176.870 -0.053 0.000 1.073 385 L CA 1.869 56.681 54.840 -0.046 0.000 0.748 385 L CB -1.529 40.523 42.059 -0.011 0.000 0.891 385 L HN 0.109 nan 8.230 nan 0.000 0.431 386 T N -0.038 114.505 114.554 -0.019 0.000 2.684 386 T HA -0.170 4.154 4.350 -0.044 0.000 0.267 386 T C 1.829 176.491 174.700 -0.063 0.000 1.036 386 T CA 1.563 63.666 62.100 0.006 0.000 1.148 386 T CB -0.602 68.292 68.868 0.044 0.000 0.863 386 T HN 0.607 nan 8.240 nan 0.000 0.436 387 G N 0.531 109.273 108.800 -0.095 0.000 2.422 387 G HA2 -0.222 3.712 3.960 -0.044 0.000 0.218 387 G HA3 -0.222 3.712 3.960 -0.044 0.000 0.218 387 G C 1.506 176.347 174.900 -0.099 0.000 1.146 387 G CA 0.625 45.676 45.100 -0.080 0.000 0.769 387 G HN 0.482 nan 8.290 nan 0.000 0.547 388 Q N -0.501 119.149 119.800 -0.251 0.000 2.084 388 Q HA -0.007 4.307 4.340 -0.044 0.000 0.202 388 Q C 2.466 178.459 176.000 -0.012 0.000 0.978 388 Q CA 1.096 56.849 55.803 -0.083 0.000 0.844 388 Q CB -0.175 28.485 28.738 -0.130 0.000 0.898 388 Q HN 0.590 nan 8.270 nan 0.000 0.426 389 I N 0.229 120.791 120.570 -0.014 0.000 2.252 389 I HA -0.271 3.873 4.170 -0.044 0.000 0.245 389 I C 2.150 178.288 176.117 0.035 0.000 1.102 389 I CA 0.786 62.115 61.300 0.048 0.000 1.385 389 I CB 0.036 38.099 38.000 0.104 0.000 1.064 389 I HN 0.235 nan 8.210 nan 0.000 0.414 390 L N 0.381 121.530 121.223 -0.124 0.000 1.989 390 L HA -0.250 4.063 4.340 -0.044 0.000 0.211 390 L C 2.437 179.255 176.870 -0.087 0.000 1.071 390 L CA 1.714 56.365 54.840 -0.315 0.000 0.749 390 L CB -0.302 41.394 42.059 -0.606 0.000 0.890 390 L HN 0.264 nan 8.230 nan 0.000 0.431 391 L N -0.623 120.592 121.223 -0.013 0.000 2.131 391 L HA -0.242 4.072 4.340 -0.044 0.000 0.210 391 L C 2.602 179.508 176.870 0.061 0.000 1.092 391 L CA 1.171 56.043 54.840 0.054 0.000 0.759 391 L CB -0.481 41.648 42.059 0.117 0.000 0.903 391 L HN 0.427 nan 8.230 nan 0.000 0.435 392 Q N 0.334 120.169 119.800 0.059 0.000 2.083 392 Q HA -0.195 4.118 4.340 -0.044 0.000 0.198 392 Q C 1.683 177.731 176.000 0.079 0.000 0.969 392 Q CA 1.671 57.513 55.803 0.065 0.000 0.838 392 Q CB -0.078 28.700 28.738 0.066 0.000 0.900 392 Q HN 0.342 nan 8.270 nan 0.000 0.436 393 D N 0.132 120.600 120.400 0.114 0.000 2.144 393 D HA -0.161 4.452 4.640 -0.044 0.000 0.199 393 D C 1.851 178.204 176.300 0.089 0.000 0.984 393 D CA 0.882 54.984 54.000 0.171 0.000 0.834 393 D CB -0.221 40.740 40.800 0.268 0.000 0.955 393 D HN 0.321 nan 8.370 nan 0.000 0.465 394 L N 0.865 122.121 121.223 0.056 0.000 1.976 394 L HA -0.228 4.086 4.340 -0.044 0.000 0.209 394 L C 2.372 179.237 176.870 -0.009 0.000 1.071 394 L CA 1.703 56.552 54.840 0.014 0.000 0.746 394 L CB -0.191 41.872 42.059 0.007 0.000 0.890 394 L HN -0.061 nan 8.230 nan 0.000 0.432 395 K N 0.005 120.414 120.400 0.016 0.000 2.152 395 K HA -0.170 4.124 4.320 -0.044 0.000 0.206 395 K C 1.597 178.168 176.600 -0.048 0.000 1.048 395 K CA 1.427 57.716 56.287 0.004 0.000 0.933 395 K CB -0.191 32.324 32.500 0.025 0.000 0.721 395 K HN 0.423 nan 8.250 nan 0.000 0.447 396 A N 0.285 123.053 122.820 -0.087 0.000 2.238 396 A HA 0.218 4.511 4.320 -0.044 0.000 0.208 396 A C 1.248 178.584 177.584 -0.414 0.000 1.177 396 A CA 0.642 52.560 52.037 -0.198 0.000 0.804 396 A CB -0.539 18.365 19.000 -0.160 0.000 0.823 396 A HN 0.615 nan 8.150 nan 0.000 0.482 397 G N -1.233 107.394 108.800 -0.289 0.000 2.160 397 G HA2 -0.295 3.638 3.960 -0.044 0.000 0.244 397 G HA3 -0.295 3.638 3.960 -0.044 0.000 0.244 397 G C 0.245 174.981 174.900 -0.272 0.000 1.022 397 G CA 0.716 45.668 45.100 -0.247 0.000 0.741 397 G HN 0.810 nan 8.290 nan 0.000 0.508 398 H N -0.976 118.126 119.070 0.054 0.000 2.539 398 H HA 0.449 4.974 4.556 -0.052 0.000 0.269 398 H C 1.482 176.857 175.328 0.078 0.000 0.980 398 H CA -0.119 55.966 56.048 0.062 0.000 1.152 398 H CB 0.426 30.226 29.762 0.064 0.000 1.407 398 H HN 0.412 nan 8.280 nan 0.000 0.564 399 L N 0.999 122.312 121.223 0.150 0.000 2.358 399 L HA 0.362 4.675 4.340 -0.044 0.000 0.268 399 L C -1.981 174.976 176.870 0.144 0.000 1.032 399 L CA -2.540 52.396 54.840 0.159 0.000 0.805 399 L CB 0.694 42.846 42.059 0.156 0.000 1.253 399 L HN -0.103 nan 8.230 nan 0.000 0.452 400 P HA -0.058 nan 4.420 nan 0.000 0.258 400 P C -0.508 176.907 177.300 0.192 0.000 1.172 400 P CA 0.160 63.357 63.100 0.161 0.000 0.762 400 P CB 0.242 32.021 31.700 0.132 0.000 0.764 401 S N 2.607 118.372 115.700 0.108 0.000 3.681 401 S HA 0.620 5.063 4.470 -0.044 0.000 0.203 401 S C 0.296 174.943 174.600 0.078 0.000 1.408 401 S CA -0.304 57.941 58.200 0.076 0.000 0.942 401 S CB -0.451 62.774 63.200 0.041 0.000 1.437 401 S HN 0.604 nan 8.310 nan 0.000 0.482 402 G N 1.972 110.848 108.800 0.127 0.000 2.579 402 G HA2 0.566 4.500 3.960 -0.044 0.000 0.292 402 G HA3 0.566 4.500 3.960 -0.044 0.000 0.292 402 G C -3.505 171.480 174.900 0.141 0.000 1.484 402 G CA -1.122 44.032 45.100 0.090 0.000 0.813 402 G HN 0.295 nan 8.290 nan 0.000 0.515 403 P HA 0.326 nan 4.420 nan 0.000 0.268 403 P C -0.600 176.645 177.300 -0.093 0.000 1.205 403 P CA -0.059 63.066 63.100 0.040 0.000 0.771 403 P CB 0.672 32.380 31.700 0.014 0.000 0.858 404 R N 3.372 123.756 120.500 -0.192 0.000 2.686 404 R HA 0.296 4.610 4.340 -0.044 0.000 0.283 404 R C -1.815 174.324 176.300 -0.269 0.000 0.978 404 R CA -1.636 54.262 56.100 -0.337 0.000 0.897 404 R CB 1.943 31.860 30.300 -0.638 0.000 1.192 404 R HN 0.318 nan 8.270 nan 0.000 0.457 405 P HA -0.010 nan 4.420 nan 0.000 0.225 405 P C 0.807 177.941 177.300 -0.277 0.000 1.156 405 P CA 1.037 64.011 63.100 -0.209 0.000 0.787 405 P CB 0.522 32.138 31.700 -0.140 0.000 0.802 406 G N 1.182 109.660 108.800 -0.536 0.000 2.566 406 G HA2 -0.344 3.590 3.960 -0.044 0.000 0.280 406 G HA3 -0.344 3.590 3.960 -0.044 0.000 0.280 406 G C 1.120 175.796 174.900 -0.373 0.000 1.225 406 G CA 1.042 45.675 45.100 -0.777 0.000 0.966 406 G HN 0.406 nan 8.290 nan 0.000 0.560 407 S N 0.251 115.901 115.700 -0.083 0.000 2.500 407 S HA 0.236 4.680 4.470 -0.044 0.000 0.239 407 S C 2.526 177.121 174.600 -0.008 0.000 0.989 407 S CA 1.730 59.938 58.200 0.013 0.000 0.951 407 S CB -0.347 62.887 63.200 0.057 0.000 0.759 407 S HN 2.044 nan 8.310 nan 0.000 0.523 408 A N 1.210 124.020 122.820 -0.017 0.000 1.930 408 A HA 0.090 4.384 4.320 -0.044 0.000 0.217 408 A C 1.865 179.471 177.584 0.036 0.000 1.175 408 A CA 1.290 53.329 52.037 0.004 0.000 0.627 408 A CB -0.841 18.156 19.000 -0.006 0.000 0.815 408 A HN 0.632 nan 8.150 nan 0.000 0.443 409 F N 0.430 120.310 119.950 -0.117 0.000 2.179 409 F HA -0.013 4.487 4.527 -0.045 0.000 0.292 409 F C 1.895 177.639 175.800 -0.095 0.000 1.089 409 F CA 1.090 59.025 58.000 -0.107 0.000 1.295 409 F CB -0.017 38.906 39.000 -0.128 0.000 1.041 409 F HN 0.091 nan 8.300 nan 0.000 0.487 410 I N 1.084 121.647 120.570 -0.011 0.000 2.226 410 I HA -0.265 3.878 4.170 -0.044 0.000 0.245 410 I C 2.174 178.171 176.117 -0.200 0.000 1.100 410 I CA 1.418 62.635 61.300 -0.138 0.000 1.374 410 I CB -1.399 36.625 38.000 0.039 0.000 1.057 410 I HN 0.235 nan 8.210 nan 0.000 0.413 411 K N 0.875 121.191 120.400 -0.140 0.000 2.152 411 K HA -0.149 4.145 4.320 -0.044 0.000 0.206 411 K C 2.180 178.683 176.600 -0.163 0.000 1.048 411 K CA 1.540 57.755 56.287 -0.120 0.000 0.933 411 K CB -0.166 32.307 32.500 -0.044 0.000 0.721 411 K HN 0.316 nan 8.250 nan 0.000 0.447 412 A N 1.197 123.893 122.820 -0.207 0.000 1.930 412 A HA -0.108 4.186 4.320 -0.044 0.000 0.217 412 A C 2.057 179.481 177.584 -0.266 0.000 1.175 412 A CA 1.152 53.058 52.037 -0.219 0.000 0.627 412 A CB -0.454 18.415 19.000 -0.218 0.000 0.815 412 A HN 0.151 nan 8.150 nan 0.000 0.443 413 L N -0.750 120.262 121.223 -0.353 0.000 2.109 413 L HA -0.096 4.218 4.340 -0.044 0.000 0.207 413 L C 2.459 179.192 176.870 -0.227 0.000 1.086 413 L CA 0.688 55.343 54.840 -0.309 0.000 0.760 413 L CB -0.594 41.243 42.059 -0.370 0.000 0.910 413 L HN 0.332 nan 8.230 nan 0.000 0.437 414 L N -0.227 120.871 121.223 -0.209 0.000 2.042 414 L HA -0.235 4.079 4.340 -0.044 0.000 0.210 414 L C 2.270 178.997 176.870 -0.238 0.000 1.076 414 L CA 1.160 55.892 54.840 -0.180 0.000 0.749 414 L CB -0.737 41.244 42.059 -0.129 0.000 0.893 414 L HN 0.272 nan 8.230 nan 0.000 0.432 415 D N -0.581 119.668 120.400 -0.252 0.000 2.104 415 D HA -0.203 4.411 4.640 -0.044 0.000 0.194 415 D C 2.370 178.505 176.300 -0.275 0.000 0.994 415 D CA 1.666 55.482 54.000 -0.307 0.000 0.830 415 D CB -0.278 40.380 40.800 -0.236 0.000 0.959 415 D HN 0.124 nan 8.370 nan 0.000 0.452 416 S N -0.225 115.352 115.700 -0.205 0.000 2.399 416 S HA -0.131 4.312 4.470 -0.044 0.000 0.231 416 S C 1.693 176.207 174.600 -0.143 0.000 1.022 416 S CA 0.947 59.052 58.200 -0.159 0.000 0.983 416 S CB 0.011 63.126 63.200 -0.141 0.000 0.803 416 S HN 0.161 nan 8.310 nan 0.000 0.480 417 R N -0.088 120.321 120.500 -0.152 0.000 2.310 417 R HA 0.238 4.552 4.340 -0.044 0.000 0.202 417 R C 1.316 177.553 176.300 -0.106 0.000 0.933 417 R CA 0.502 56.537 56.100 -0.109 0.000 1.054 417 R CB -0.076 30.165 30.300 -0.098 0.000 0.985 417 R HN 0.437 nan 8.270 nan 0.000 0.489 418 G N 1.239 109.911 108.800 -0.212 0.000 2.256 418 G HA2 -0.231 3.703 3.960 -0.044 0.000 0.272 418 G HA3 -0.231 3.703 3.960 -0.044 0.000 0.272 418 G C -0.156 174.611 174.900 -0.222 0.000 1.076 418 G CA -0.062 44.840 45.100 -0.329 0.000 0.882 418 G HN 0.132 nan 8.290 nan 0.000 0.497 419 V N 0.990 120.760 119.914 -0.239 0.000 2.407 419 V HA 0.467 4.561 4.120 -0.044 0.000 0.278 419 V C 0.460 176.486 176.094 -0.113 0.000 1.037 419 V CA -0.776 61.508 62.300 -0.025 0.000 0.900 419 V CB 1.167 32.981 31.823 -0.015 0.000 0.983 419 V HN 0.340 nan 8.190 nan 0.000 0.459 420 W N 6.611 127.855 121.300 -0.092 0.000 2.283 420 W HA 0.332 4.965 4.660 -0.044 0.000 0.317 420 W C -2.293 174.205 176.519 -0.035 0.000 1.042 420 W CA -1.748 55.512 57.345 -0.141 0.000 1.348 420 W CB 1.796 31.014 29.460 -0.402 0.000 1.216 420 W HN 0.374 nan 8.180 nan 0.000 0.404 421 P HA 0.135 nan 4.420 nan 0.000 0.279 421 P C -0.397 177.021 177.300 0.196 0.000 1.239 421 P CA -0.070 63.140 63.100 0.184 0.000 0.789 421 P CB 1.957 33.809 31.700 0.253 0.000 0.933 422 V N 3.161 123.166 119.914 0.151 0.000 2.406 422 V HA 0.171 4.265 4.120 -0.044 0.000 0.272 422 V C 1.248 177.454 176.094 0.187 0.000 1.043 422 V CA -0.096 62.329 62.300 0.208 0.000 0.915 422 V CB 0.710 32.693 31.823 0.265 0.000 0.988 422 V HN 0.773 nan 8.190 nan 0.000 0.466 423 S N 4.505 120.325 115.700 0.199 0.000 2.655 423 S HA 0.333 4.776 4.470 -0.044 0.000 0.265 423 S C 0.829 175.688 174.600 0.431 0.000 1.240 423 S CA -0.142 58.182 58.200 0.208 0.000 0.986 423 S CB 0.626 63.888 63.200 0.104 0.000 0.985 423 S HN 0.498 nan 8.310 nan 0.000 0.562 424 F N 1.162 121.280 119.950 0.279 0.000 2.206 424 F HA 0.039 4.542 4.527 -0.041 0.000 0.298 424 F C 2.593 178.502 175.800 0.182 0.000 1.090 424 F CA 1.684 59.825 58.000 0.235 0.000 1.323 424 F CB -0.621 38.480 39.000 0.168 0.000 1.028 424 F HN 0.627 nan 8.300 nan 0.000 0.492 425 S N 0.009 115.837 115.700 0.215 0.000 2.382 425 S HA -0.190 4.253 4.470 -0.044 0.000 0.228 425 S C 1.567 176.162 174.600 -0.008 0.000 1.027 425 S CA 1.399 59.647 58.200 0.079 0.000 0.991 425 S CB -0.423 62.829 63.200 0.086 0.000 0.823 425 S HN 0.408 nan 8.310 nan 0.000 0.469 426 D N 0.766 121.205 120.400 0.065 0.000 2.117 426 D HA -0.117 4.497 4.640 -0.044 0.000 0.197 426 D C 1.552 177.861 176.300 0.013 0.000 0.987 426 D CA 0.755 54.787 54.000 0.054 0.000 0.829 426 D CB -0.370 40.508 40.800 0.130 0.000 0.961 426 D HN 0.611 nan 8.370 nan 0.000 0.460 427 W N 2.206 123.403 121.300 -0.172 0.000 2.363 427 W HA -0.160 4.475 4.660 -0.041 0.000 0.296 427 W C 1.503 177.821 176.519 -0.335 0.000 1.212 427 W CA 0.996 58.154 57.345 -0.313 0.000 1.260 427 W CB -0.131 28.988 29.460 -0.568 0.000 1.131 427 W HN 0.011 nan 8.180 nan 0.000 0.530 428 E N 0.789 120.544 120.200 -0.742 0.000 2.097 428 E HA -0.255 4.069 4.350 -0.044 0.000 0.196 428 E C 2.168 178.447 176.600 -0.535 0.000 1.000 428 E CA 1.990 57.952 56.400 -0.732 0.000 0.804 428 E CB -0.182 29.291 29.700 -0.378 0.000 0.740 428 E HN 0.313 nan 8.360 nan 0.000 0.454 429 K N 0.395 120.597 120.400 -0.331 0.000 2.026 429 K HA -0.125 4.168 4.320 -0.044 0.000 0.208 429 K C 2.224 178.667 176.600 -0.261 0.000 1.048 429 K CA 1.033 57.180 56.287 -0.233 0.000 0.929 429 K CB -0.156 32.265 32.500 -0.133 0.000 0.713 429 K HN 0.105 nan 8.250 nan 0.000 0.439 430 L N 1.017 122.086 121.223 -0.257 0.000 2.046 430 L HA -0.229 4.084 4.340 -0.044 0.000 0.208 430 L C 2.347 179.029 176.870 -0.313 0.000 1.077 430 L CA 1.194 55.932 54.840 -0.171 0.000 0.747 430 L CB -0.561 41.521 42.059 0.038 0.000 0.896 430 L HN 0.251 nan 8.230 nan 0.000 0.432 431 D N 0.379 120.315 120.400 -0.774 0.000 2.106 431 D HA -0.225 4.389 4.640 -0.044 0.000 0.191 431 D C 2.151 178.198 176.300 -0.422 0.000 0.997 431 D CA 1.782 55.248 54.000 -0.890 0.000 0.834 431 D CB 0.058 39.992 40.800 -1.443 0.000 0.956 431 D HN 0.240 nan 8.370 nan 0.000 0.448 432 A N 0.117 122.715 122.820 -0.370 0.000 1.908 432 A HA -0.210 4.084 4.320 -0.044 0.000 0.218 432 A C 2.181 179.672 177.584 -0.155 0.000 1.181 432 A CA 2.214 54.117 52.037 -0.223 0.000 0.627 432 A CB -0.869 18.016 19.000 -0.192 0.000 0.818 432 A HN 0.349 nan 8.150 nan 0.000 0.445 433 E N 0.397 120.511 120.200 -0.143 0.000 2.110 433 E HA -0.176 4.147 4.350 -0.044 0.000 0.193 433 E C 1.823 178.378 176.600 -0.074 0.000 0.988 433 E CA 1.776 58.121 56.400 -0.092 0.000 0.804 433 E CB -0.295 29.360 29.700 -0.074 0.000 0.745 433 E HN 0.726 nan 8.360 nan 0.000 0.458 434 E N -0.420 119.730 120.200 -0.083 0.000 2.047 434 E HA -0.132 4.192 4.350 -0.044 0.000 0.191 434 E C 2.166 178.734 176.600 -0.054 0.000 0.987 434 E CA 1.366 57.737 56.400 -0.047 0.000 0.799 434 E CB -0.001 29.691 29.700 -0.014 0.000 0.752 434 E HN 0.155 nan 8.360 nan 0.000 0.449 435 V N 1.632 121.499 119.914 -0.078 0.000 2.287 435 V HA -0.285 3.809 4.120 -0.044 0.000 0.248 435 V C 2.625 178.684 176.094 -0.057 0.000 1.053 435 V CA 2.094 64.353 62.300 -0.068 0.000 1.027 435 V CB -0.721 31.051 31.823 -0.085 0.000 0.646 435 V HN 0.366 nan 8.190 nan 0.000 0.447 436 S N 0.464 116.127 115.700 -0.061 0.000 2.402 436 S HA -0.186 4.257 4.470 -0.044 0.000 0.229 436 S C 2.022 176.598 174.600 -0.040 0.000 1.021 436 S CA 1.066 59.237 58.200 -0.049 0.000 0.974 436 S CB -0.509 62.661 63.200 -0.051 0.000 0.800 436 S HN 0.586 nan 8.310 nan 0.000 0.484 437 R N 0.509 120.986 120.500 -0.038 0.000 2.237 437 R HA 0.054 4.368 4.340 -0.044 0.000 0.219 437 R C 2.254 178.537 176.300 -0.029 0.000 1.080 437 R CA 0.957 57.039 56.100 -0.031 0.000 0.995 437 R CB -0.517 29.767 30.300 -0.026 0.000 0.875 437 R HN 0.631 nan 8.270 nan 0.000 0.462 438 G N -0.126 108.655 108.800 -0.032 0.000 2.796 438 G HA2 -0.168 3.766 3.960 -0.044 0.000 0.210 438 G HA3 -0.168 3.766 3.960 -0.044 0.000 0.210 438 G C 1.146 176.027 174.900 -0.031 0.000 1.146 438 G CA -0.309 44.773 45.100 -0.031 0.000 0.779 438 G HN 0.233 nan 8.290 nan 0.000 0.535 439 Q N 0.332 120.113 119.800 -0.032 0.000 2.173 439 Q HA -0.157 4.156 4.340 -0.044 0.000 0.208 439 Q C 2.618 178.602 176.000 -0.027 0.000 0.989 439 Q CA 1.901 57.686 55.803 -0.031 0.000 0.872 439 Q CB -0.209 28.510 28.738 -0.032 0.000 0.909 439 Q HN 0.424 nan 8.270 nan 0.000 0.420 440 A N 0.018 122.823 122.820 -0.025 0.000 1.930 440 A HA -0.098 4.196 4.320 -0.044 0.000 0.215 440 A C 2.037 179.608 177.584 -0.022 0.000 1.176 440 A CA 1.390 53.413 52.037 -0.022 0.000 0.632 440 A CB -0.315 18.673 19.000 -0.020 0.000 0.819 440 A HN 0.525 nan 8.150 nan 0.000 0.445 441 S N -1.880 113.806 115.700 -0.024 0.000 2.575 441 S HA 0.390 4.833 4.470 -0.044 0.000 0.215 441 S C 1.301 175.886 174.600 -0.026 0.000 0.966 441 S CA 0.904 59.090 58.200 -0.024 0.000 0.911 441 S CB -0.228 62.957 63.200 -0.025 0.000 0.780 441 S HN 1.866 nan 8.310 nan 0.000 0.514 442 G N 1.069 109.853 108.800 -0.027 0.000 2.147 442 G HA2 -0.266 3.668 3.960 -0.044 0.000 0.244 442 G HA3 -0.266 3.668 3.960 -0.044 0.000 0.244 442 G C -0.090 174.792 174.900 -0.031 0.000 1.005 442 G CA 0.311 45.394 45.100 -0.028 0.000 0.713 442 G HN 0.586 nan 8.290 nan 0.000 0.515 443 K N -0.306 120.075 120.400 -0.032 0.000 2.090 443 K HA 0.472 4.766 4.320 -0.044 0.000 0.249 443 K C -1.301 175.279 176.600 -0.033 0.000 0.995 443 K CA -1.725 54.541 56.287 -0.034 0.000 0.914 443 K CB 1.287 33.766 32.500 -0.036 0.000 1.057 443 K HN -0.081 nan 8.250 nan 0.000 0.462 444 P HA -0.120 nan 4.420 nan 0.000 0.221 444 P C -0.719 176.564 177.300 -0.029 0.000 1.150 444 P CA 1.064 64.146 63.100 -0.031 0.000 0.800 444 P CB 0.266 31.948 31.700 -0.029 0.000 0.787 445 R N -2.611 117.874 120.500 -0.026 0.000 2.728 445 R HA 0.554 4.868 4.340 -0.044 0.000 0.274 445 R C -1.700 174.587 176.300 -0.022 0.000 1.032 445 R CA -0.886 55.201 56.100 -0.023 0.000 0.866 445 R CB 0.599 30.893 30.300 -0.009 0.000 1.263 445 R HN -0.363 nan 8.270 nan 0.000 0.475 446 E N 1.635 121.824 120.200 -0.019 0.000 2.186 446 E HA 0.284 4.607 4.350 -0.044 0.000 0.255 446 E C -1.240 175.358 176.600 -0.004 0.000 0.881 446 E CA -0.641 55.748 56.400 -0.018 0.000 0.752 446 E CB 1.262 30.948 29.700 -0.022 0.000 1.176 446 E HN 0.432 nan 8.360 nan 0.000 0.421 447 K N 3.296 123.698 120.400 0.004 0.000 2.489 447 K HA 0.109 4.402 4.320 -0.044 0.000 0.278 447 K C -0.089 176.534 176.600 0.038 0.000 1.000 447 K CA 0.077 56.382 56.287 0.030 0.000 1.012 447 K CB 0.488 33.009 32.500 0.034 0.000 0.903 447 K HN 0.500 nan 8.250 nan 0.000 0.485 448 L N 4.327 125.587 121.223 0.061 0.000 2.331 448 L HA 0.084 4.398 4.340 -0.044 0.000 0.278 448 L C 0.978 177.896 176.870 0.079 0.000 1.106 448 L CA -0.052 54.824 54.840 0.059 0.000 0.824 448 L CB 0.431 42.529 42.059 0.066 0.000 1.142 448 L HN 0.583 nan 8.230 nan 0.000 0.443 449 L N 0.989 122.249 121.223 0.062 0.000 2.817 449 L HA 0.272 4.586 4.340 -0.044 0.000 0.248 449 L C -0.154 176.751 176.870 0.058 0.000 1.133 449 L CA 0.010 54.891 54.840 0.068 0.000 0.935 449 L CB 0.314 42.402 42.059 0.048 0.000 1.266 449 L HN 0.554 nan 8.230 nan 0.000 0.535 450 D N 0.665 121.095 120.400 0.049 0.000 2.414 450 D HA 0.261 4.875 4.640 -0.044 0.000 0.232 450 D C -1.875 174.450 176.300 0.042 0.000 1.070 450 D CA -2.086 51.938 54.000 0.039 0.000 0.839 450 D CB 2.173 42.989 40.800 0.027 0.000 1.079 450 D HN -0.241 nan 8.370 nan 0.000 0.521 451 P HA -0.203 nan 4.420 nan 0.000 0.215 451 P C 1.116 178.436 177.300 0.033 0.000 1.157 451 P CA 1.513 64.641 63.100 0.047 0.000 0.874 451 P CB 0.260 31.984 31.700 0.041 0.000 0.790 452 Q N -0.586 119.223 119.800 0.014 0.000 2.096 452 Q HA -0.241 4.073 4.340 -0.044 0.000 0.204 452 Q C 2.294 178.292 176.000 -0.004 0.000 0.982 452 Q CA 1.487 57.287 55.803 -0.005 0.000 0.850 452 Q CB -0.525 28.207 28.738 -0.011 0.000 0.901 452 Q HN 0.417 nan 8.270 nan 0.000 0.422 453 E N 0.469 120.673 120.200 0.006 0.000 2.072 453 E HA -0.169 4.155 4.350 -0.044 0.000 0.191 453 E C 2.036 178.643 176.600 0.011 0.000 0.985 453 E CA 0.731 57.133 56.400 0.004 0.000 0.801 453 E CB 0.038 29.743 29.700 0.009 0.000 0.750 453 E HN 0.334 nan 8.360 nan 0.000 0.452 454 M N 0.295 119.914 119.600 0.031 0.000 2.080 454 M HA -0.201 4.252 4.480 -0.044 0.000 0.260 454 M C 2.302 178.630 176.300 0.048 0.000 1.068 454 M CA 1.365 56.694 55.300 0.048 0.000 1.109 454 M CB -0.163 32.485 32.600 0.081 0.000 1.342 454 M HN 0.207 nan 8.290 nan 0.000 0.405 455 L N -1.077 120.178 121.223 0.053 0.000 2.131 455 L HA -0.209 4.105 4.340 -0.044 0.000 0.210 455 L C 2.566 179.447 176.870 0.019 0.000 1.092 455 L CA 1.153 56.045 54.840 0.086 0.000 0.759 455 L CB -0.600 41.497 42.059 0.063 0.000 0.903 455 L HN 0.282 nan 8.230 nan 0.000 0.435 456 R N 0.393 120.885 120.500 -0.014 0.000 2.075 456 R HA -0.095 4.219 4.340 -0.044 0.000 0.232 456 R C 2.252 178.518 176.300 -0.057 0.000 1.126 456 R CA 1.106 57.180 56.100 -0.042 0.000 0.963 456 R CB -0.183 30.097 30.300 -0.033 0.000 0.858 456 R HN 0.271 nan 8.270 nan 0.000 0.435 457 L N 0.566 121.765 121.223 -0.040 0.000 2.450 457 L HA -0.146 4.168 4.340 -0.044 0.000 0.224 457 L C 1.708 178.535 176.870 -0.071 0.000 1.149 457 L CA 0.732 55.544 54.840 -0.047 0.000 0.816 457 L CB -0.122 41.919 42.059 -0.030 0.000 0.932 457 L HN 0.274 nan 8.230 nan 0.000 0.449 458 L N -1.153 120.009 121.223 -0.102 0.000 2.554 458 L HA 0.206 4.519 4.340 -0.044 0.000 0.225 458 L C 1.472 178.172 176.870 -0.282 0.000 1.104 458 L CA 0.645 55.387 54.840 -0.163 0.000 0.866 458 L CB 0.172 42.144 42.059 -0.144 0.000 1.047 458 L HN 0.426 nan 8.230 nan 0.000 0.468 459 G N -1.142 107.500 108.800 -0.263 0.000 2.192 459 G HA2 -0.201 3.732 3.960 -0.044 0.000 0.193 459 G HA3 -0.201 3.732 3.960 -0.044 0.000 0.193 459 G C 0.077 174.835 174.900 -0.237 0.000 0.999 459 G CA -0.338 44.623 45.100 -0.233 0.000 0.659 459 G HN 0.434 nan 8.290 nan 0.000 0.503 460 H N 0.000 119.028 119.070 -0.069 0.000 2.539 460 H HA 0.000 4.529 4.556 -0.044 0.000 0.296 460 H CA 0.000 55.953 56.048 -0.159 0.000 1.023 460 H CB 0.000 29.532 29.762 -0.384 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496