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 2ohf_1_A DATA FIRST_RESID 16 DATA SEQUENCE IGRFGTSLKI GIVGLPNVGK STFFNVLTNX XXXXXXXXXX XXDPNESRVP DATA SEQUENCE VPDERFDFLC QYHKPASKIP AFLNVVDIAG XXXXXXXXXX XGNAFLSHIS DATA SEQUENCE ACDGIFHLTR AXXXXXXXXX XXXVDPIRDI EIIHEELQLK DEEMIGPIID DATA SEQUENCE KLEKVAXXXX XXXXKPEYDI MCKVKSWVID XXKPVRFYHD WNDKEIEVLN DATA SEQUENCE KHLFLTSKPM VYLVNLSEKD YIRKKNKWLI KIKEWVDKYD PGALVIPFSG DATA SEQUENCE ALELKLQELS AEERQKYLEA NMTQSALPKI IKAGFAALQL EYFFTAGPDE DATA SEQUENCE VRAWTIRKGT KAPQAAGKIH TDFEKGFIMA EVMKYEDFKE EGSENAVKAA DATA SEQUENCE GKYRQQGRNY IVEDGDIIFF KFN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.083 176.117 -0.056 0.000 1.063 16 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 16 I CB 0.000 37.927 38.000 -0.122 0.000 1.214 17 G N 1.292 110.057 108.800 -0.058 0.000 2.782 17 G HA2 -0.130 3.831 3.960 0.002 0.000 0.228 17 G HA3 -0.130 3.831 3.960 0.002 0.000 0.228 17 G C -0.680 174.197 174.900 -0.038 0.000 1.372 17 G CA -0.474 44.599 45.100 -0.045 0.000 0.862 17 G HN 0.687 nan 8.290 nan 0.000 0.547 18 R N -1.011 119.471 120.500 -0.031 0.000 2.707 18 R HA 0.455 4.796 4.340 0.002 0.000 0.270 18 R C 0.488 176.811 176.300 0.038 0.000 1.083 18 R CA -0.061 56.040 56.100 0.002 0.000 1.182 18 R CB 0.367 30.662 30.300 -0.008 0.000 1.084 18 R HN 0.518 nan 8.270 nan 0.000 0.528 19 F N 0.243 120.157 119.950 -0.060 0.000 2.382 19 F HA 0.409 4.936 4.527 0.001 0.000 0.331 19 F C 0.798 176.571 175.800 -0.044 0.000 1.121 19 F CA 1.198 59.169 58.000 -0.050 0.000 1.183 19 F CB 0.731 39.703 39.000 -0.047 0.000 1.207 19 F HN 0.778 nan 8.300 nan 0.000 0.555 20 G N 3.008 111.188 108.800 -1.033 0.000 2.698 20 G HA2 -0.152 3.809 3.960 0.002 0.000 0.225 20 G HA3 -0.152 3.809 3.960 0.002 0.000 0.225 20 G C 0.220 174.921 174.900 -0.332 0.000 1.345 20 G CA -0.104 44.562 45.100 -0.723 0.000 0.871 20 G HN 1.497 nan 8.290 nan 0.000 0.540 21 T N -3.372 111.064 114.554 -0.196 0.000 3.054 21 T HA 0.467 4.818 4.350 0.002 0.000 0.255 21 T C 1.296 175.947 174.700 -0.082 0.000 1.035 21 T CA 1.184 63.206 62.100 -0.129 0.000 0.941 21 T CB 0.371 69.200 68.868 -0.064 0.000 1.026 21 T HN 0.974 nan 8.240 nan 0.000 0.533 22 S N 2.222 117.884 115.700 -0.064 0.000 2.994 22 S HA 0.431 4.902 4.470 0.002 0.000 0.247 22 S C 0.322 174.892 174.600 -0.050 0.000 1.323 22 S CA -0.527 57.649 58.200 -0.040 0.000 1.246 22 S CB -0.689 62.500 63.200 -0.020 0.000 0.994 22 S HN 0.486 nan 8.310 nan 0.000 0.484 23 L N 1.017 122.195 121.223 -0.074 0.000 2.448 23 L HA 0.581 4.922 4.340 0.002 0.000 0.258 23 L C 0.390 177.220 176.870 -0.067 0.000 1.104 23 L CA -0.743 54.048 54.840 -0.081 0.000 0.800 23 L CB 0.614 42.601 42.059 -0.120 0.000 1.241 23 L HN 0.090 nan 8.230 nan 0.000 0.472 24 K N 0.801 121.158 120.400 -0.071 0.000 2.532 24 K HA 0.575 4.896 4.320 0.002 0.000 0.265 24 K C -1.497 175.047 176.600 -0.093 0.000 0.948 24 K CA -0.669 55.581 56.287 -0.062 0.000 0.842 24 K CB 3.133 35.606 32.500 -0.045 0.000 1.392 24 K HN 0.419 nan 8.250 nan 0.000 0.436 25 I N 0.120 120.622 120.570 -0.113 0.000 2.569 25 I HA 0.557 4.728 4.170 0.002 0.000 0.296 25 I C -0.665 175.388 176.117 -0.107 0.000 1.028 25 I CA -0.369 60.816 61.300 -0.191 0.000 1.082 25 I CB 1.863 39.603 38.000 -0.433 0.000 1.264 25 I HN 0.712 nan 8.210 nan 0.000 0.429 26 G N 7.187 115.947 108.800 -0.066 0.000 2.415 26 G HA2 0.582 4.543 3.960 0.002 0.000 0.327 26 G HA3 0.582 4.543 3.960 0.002 0.000 0.327 26 G C -0.851 174.139 174.900 0.150 0.000 1.182 26 G CA -0.660 44.451 45.100 0.019 0.000 0.924 26 G HN 0.578 nan 8.290 nan 0.000 0.470 27 I N 1.936 122.635 120.570 0.215 0.000 2.322 27 I HA 0.219 4.390 4.170 0.002 0.000 0.292 27 I C -0.370 175.896 176.117 0.249 0.000 1.060 27 I CA -0.277 61.230 61.300 0.345 0.000 1.309 27 I CB 1.130 39.374 38.000 0.407 0.000 1.415 27 I HN -0.068 nan 8.210 nan 0.000 0.492 28 V N 5.925 125.994 119.914 0.259 0.000 2.483 28 V HA 0.918 5.039 4.120 0.002 0.000 0.297 28 V C 0.297 176.529 176.094 0.229 0.000 1.027 28 V CA -0.312 62.154 62.300 0.277 0.000 0.855 28 V CB 1.451 33.377 31.823 0.172 0.000 0.995 28 V HN 0.977 nan 8.190 nan 0.000 0.424 29 G N 3.208 112.137 108.800 0.215 0.000 2.342 29 G HA2 0.496 4.457 3.960 0.002 0.000 0.297 29 G HA3 0.496 4.457 3.960 0.002 0.000 0.297 29 G C -1.267 173.626 174.900 -0.012 0.000 1.313 29 G CA -0.974 44.188 45.100 0.104 0.000 0.830 29 G HN 0.584 nan 8.290 nan 0.000 0.506 30 L N 1.202 122.394 121.223 -0.051 0.000 2.456 30 L HA 0.296 4.637 4.340 0.002 0.000 0.266 30 L C -1.477 175.368 176.870 -0.042 0.000 1.258 30 L CA -0.735 54.050 54.840 -0.092 0.000 0.823 30 L CB 0.201 42.210 42.059 -0.083 0.000 1.100 30 L HN 0.383 nan 8.230 nan 0.000 0.531 31 P HA 0.208 nan 4.420 nan 0.000 0.285 31 P C -1.092 176.203 177.300 -0.008 0.000 1.280 31 P CA -0.759 62.337 63.100 -0.007 0.000 0.862 31 P CB 0.619 32.312 31.700 -0.011 0.000 1.153 32 N N -1.161 117.544 118.700 0.010 0.000 2.725 32 N HA -0.146 4.595 4.740 0.002 0.000 0.251 32 N C 0.415 175.921 175.510 -0.006 0.000 1.031 32 N CA 0.647 53.700 53.050 0.006 0.000 0.720 32 N CB -1.162 37.322 38.487 -0.006 0.000 0.930 32 N HN 0.342 nan 8.380 nan 0.000 0.543 33 V N -4.231 115.689 119.914 0.010 0.000 3.346 33 V HA 0.670 4.791 4.120 0.002 0.000 0.309 33 V C 1.371 177.480 176.094 0.025 0.000 1.457 33 V CA 0.756 63.052 62.300 -0.006 0.000 1.069 33 V CB 0.818 32.630 31.823 -0.018 0.000 0.944 33 V HN 0.499 nan 8.190 nan 0.000 0.449 34 G N 0.968 109.810 108.800 0.070 0.000 2.168 34 G HA2 -0.236 3.725 3.960 0.002 0.000 0.197 34 G HA3 -0.236 3.725 3.960 0.002 0.000 0.197 34 G C 0.688 175.726 174.900 0.231 0.000 0.997 34 G CA 0.377 45.554 45.100 0.129 0.000 0.658 34 G HN 0.473 nan 8.290 nan 0.000 0.513 35 K N 0.695 121.221 120.400 0.210 0.000 2.020 35 K HA -0.085 4.236 4.320 0.002 0.000 0.212 35 K C 2.657 179.438 176.600 0.301 0.000 1.050 35 K CA 1.873 58.328 56.287 0.281 0.000 0.929 35 K CB -0.305 32.319 32.500 0.207 0.000 0.714 35 K HN 0.345 nan 8.250 nan 0.000 0.443 36 S N 0.514 116.337 115.700 0.206 0.000 2.356 36 S HA -0.132 4.339 4.470 0.002 0.000 0.223 36 S C 2.109 176.851 174.600 0.237 0.000 1.032 36 S CA 1.801 60.120 58.200 0.197 0.000 1.005 36 S CB -0.464 62.809 63.200 0.122 0.000 0.867 36 S HN 0.351 nan 8.310 nan 0.000 0.449 37 T N 2.325 117.003 114.554 0.205 0.000 2.607 37 T HA -0.133 4.218 4.350 0.002 0.000 0.267 37 T C 1.467 176.315 174.700 0.246 0.000 1.049 37 T CA 1.558 63.774 62.100 0.193 0.000 1.162 37 T CB -0.613 68.361 68.868 0.175 0.000 0.863 37 T HN 0.377 nan 8.240 nan 0.000 0.424 38 F N 1.514 121.565 119.950 0.169 0.000 2.091 38 F HA -0.128 4.400 4.527 0.002 0.000 0.299 38 F C 1.921 177.785 175.800 0.106 0.000 1.103 38 F CA 0.908 58.991 58.000 0.139 0.000 1.228 38 F CB -0.856 38.227 39.000 0.139 0.000 0.984 38 F HN 0.167 nan 8.300 nan 0.000 0.477 39 F N 1.330 121.207 119.950 -0.123 0.000 2.102 39 F HA -0.219 4.309 4.527 0.001 0.000 0.298 39 F C 2.507 178.211 175.800 -0.160 0.000 1.105 39 F CA 2.119 59.985 58.000 -0.224 0.000 1.239 39 F CB -0.951 38.006 39.000 -0.071 0.000 0.991 39 F HN 0.055 nan 8.300 nan 0.000 0.474 40 N N 0.747 119.431 118.700 -0.026 0.000 2.069 40 N HA -0.173 4.568 4.740 0.002 0.000 0.191 40 N C 1.980 177.376 175.510 -0.191 0.000 1.031 40 N CA 1.871 54.860 53.050 -0.102 0.000 0.852 40 N CB -0.571 37.942 38.487 0.044 0.000 1.018 40 N HN 0.274 nan 8.380 nan 0.000 0.423 41 V N 1.975 121.816 119.914 -0.121 0.000 2.287 41 V HA -0.225 3.896 4.120 0.002 0.000 0.248 41 V C 2.594 178.575 176.094 -0.189 0.000 1.053 41 V CA 1.238 63.478 62.300 -0.101 0.000 1.027 41 V CB -0.503 31.318 31.823 -0.003 0.000 0.646 41 V HN 0.286 nan 8.190 nan 0.000 0.447 42 L N -0.445 120.583 121.223 -0.324 0.000 1.971 42 L HA -0.257 4.084 4.340 0.002 0.000 0.215 42 L C 2.627 179.305 176.870 -0.320 0.000 1.072 42 L CA 2.369 56.999 54.840 -0.351 0.000 0.758 42 L CB -1.442 40.318 42.059 -0.497 0.000 0.889 42 L HN 0.391 nan 8.230 nan 0.000 0.433 43 T N -0.476 113.799 114.554 -0.465 0.000 2.544 43 T HA -0.155 4.196 4.350 0.002 0.000 0.264 43 T C 1.013 175.591 174.700 -0.205 0.000 1.096 43 T CA 1.206 63.082 62.100 -0.373 0.000 1.181 43 T CB -0.491 68.090 68.868 -0.477 0.000 0.864 43 T HN 0.235 nan 8.240 nan 0.000 0.415 59 P HA 0.135 nan 4.420 nan 0.000 0.245 59 P C 0.400 177.666 177.300 -0.056 0.000 1.212 59 P CA 0.295 63.414 63.100 0.030 0.000 0.774 59 P CB 0.536 32.235 31.700 -0.002 0.000 0.999 60 N N -0.424 118.197 118.700 -0.131 0.000 2.250 60 N HA 0.087 4.828 4.740 0.002 0.000 0.190 60 N C 0.302 175.679 175.510 -0.222 0.000 1.116 60 N CA 0.246 53.100 53.050 -0.325 0.000 0.881 60 N CB 0.715 39.030 38.487 -0.286 0.000 1.006 60 N HN 0.315 nan 8.380 nan 0.000 0.491 61 E N -0.501 119.707 120.200 0.013 0.000 2.244 61 E HA 0.588 4.939 4.350 0.002 0.000 0.266 61 E C -0.994 175.751 176.600 0.242 0.000 0.914 61 E CA -0.566 55.906 56.400 0.120 0.000 0.794 61 E CB 2.200 31.918 29.700 0.029 0.000 1.210 61 E HN -0.184 nan 8.360 nan 0.000 0.414 62 S N 0.574 116.395 115.700 0.202 0.000 2.537 62 S HA 0.416 4.887 4.470 0.002 0.000 0.270 62 S C -1.459 173.152 174.600 0.017 0.000 1.142 62 S CA -0.744 57.489 58.200 0.055 0.000 0.870 62 S CB 1.009 64.164 63.200 -0.074 0.000 1.112 62 S HN 0.370 nan 8.310 nan 0.000 0.466 63 R N 1.820 122.310 120.500 -0.017 0.000 2.265 63 R HA 0.562 4.903 4.340 0.002 0.000 0.319 63 R C -0.598 175.779 176.300 0.130 0.000 1.006 63 R CA -0.622 55.492 56.100 0.023 0.000 0.880 63 R CB 1.240 31.445 30.300 -0.158 0.000 1.077 63 R HN 0.436 nan 8.270 nan 0.000 0.454 64 V N 1.009 121.038 119.914 0.191 0.000 2.540 64 V HA 0.545 4.666 4.120 0.002 0.000 0.302 64 V C -2.571 173.544 176.094 0.035 0.000 1.035 64 V CA -3.300 59.068 62.300 0.113 0.000 0.873 64 V CB 1.757 33.574 31.823 -0.010 0.000 0.992 64 V HN 0.555 nan 8.190 nan 0.000 0.428 65 P HA 0.158 nan 4.420 nan 0.000 0.264 65 P C -0.176 176.846 177.300 -0.463 0.000 1.193 65 P CA 0.129 62.853 63.100 -0.626 0.000 0.763 65 P CB 0.694 32.105 31.700 -0.481 0.000 0.810 66 V N 6.575 126.124 119.914 -0.607 0.000 2.508 66 V HA 0.191 4.312 4.120 0.002 0.000 0.281 66 V C -1.611 174.248 176.094 -0.392 0.000 1.041 66 V CA -1.208 60.816 62.300 -0.460 0.000 1.016 66 V CB 0.407 31.860 31.823 -0.616 0.000 0.984 66 V HN 0.591 nan 8.190 nan 0.000 0.478 67 P HA 0.369 nan 4.420 nan 0.000 0.284 67 P C -1.025 176.233 177.300 -0.071 0.000 1.253 67 P CA -0.289 62.726 63.100 -0.142 0.000 0.800 67 P CB 1.131 32.794 31.700 -0.061 0.000 0.961 68 D N 1.362 121.756 120.400 -0.010 0.000 2.970 68 D HA 0.066 4.707 4.640 0.002 0.000 0.230 68 D C 0.636 177.027 176.300 0.151 0.000 1.276 68 D CA -0.357 53.705 54.000 0.104 0.000 0.910 68 D CB 1.863 42.789 40.800 0.210 0.000 1.590 68 D HN 0.252 nan 8.370 nan 0.000 0.551 69 E N 1.723 121.990 120.200 0.112 0.000 2.097 69 E HA -0.206 4.145 4.350 0.002 0.000 0.196 69 E C 1.603 178.276 176.600 0.122 0.000 1.000 69 E CA 1.221 57.693 56.400 0.121 0.000 0.804 69 E CB 0.346 30.104 29.700 0.096 0.000 0.740 69 E HN 0.394 nan 8.360 nan 0.000 0.454 70 R N -0.123 120.351 120.500 -0.044 0.000 2.083 70 R HA -0.169 4.172 4.340 0.002 0.000 0.237 70 R C 2.272 178.541 176.300 -0.051 0.000 1.137 70 R CA 1.515 57.398 56.100 -0.361 0.000 0.951 70 R CB -0.512 29.322 30.300 -0.776 0.000 0.851 70 R HN 0.173 nan 8.270 nan 0.000 0.434 71 F N 2.482 122.383 119.950 -0.082 0.000 2.046 71 F HA -0.253 4.275 4.527 0.002 0.000 0.297 71 F C 1.791 177.600 175.800 0.014 0.000 1.123 71 F CA 1.866 59.826 58.000 -0.066 0.000 1.199 71 F CB -0.261 38.764 39.000 0.042 0.000 0.972 71 F HN -0.043 nan 8.300 nan 0.000 0.474 72 D N 0.126 120.661 120.400 0.224 0.000 2.133 72 D HA -0.297 4.344 4.640 0.002 0.000 0.192 72 D C 2.129 178.498 176.300 0.116 0.000 1.001 72 D CA 1.938 56.023 54.000 0.142 0.000 0.844 72 D CB -1.102 39.805 40.800 0.179 0.000 0.944 72 D HN 0.402 nan 8.370 nan 0.000 0.447 73 F N 1.199 121.202 119.950 0.088 0.000 2.095 73 F HA -0.167 4.361 4.527 0.002 0.000 0.298 73 F C 2.279 178.184 175.800 0.174 0.000 1.104 73 F CA 1.199 59.296 58.000 0.163 0.000 1.232 73 F CB -0.283 38.902 39.000 0.308 0.000 0.987 73 F HN -0.121 nan 8.300 nan 0.000 0.475 74 L N -0.954 120.431 121.223 0.269 0.000 2.191 74 L HA -0.263 4.078 4.340 0.002 0.000 0.212 74 L C 2.653 179.591 176.870 0.113 0.000 1.103 74 L CA 1.046 56.003 54.840 0.195 0.000 0.769 74 L CB -0.766 41.243 42.059 -0.084 0.000 0.908 74 L HN 0.423 nan 8.230 nan 0.000 0.438 75 C N -0.555 118.683 119.300 -0.103 0.000 2.538 75 C HA -0.064 4.397 4.460 0.002 0.000 0.281 75 C C 2.846 177.809 174.990 -0.044 0.000 1.320 75 C CA 0.294 59.226 59.018 -0.142 0.000 1.714 75 C CB -0.357 27.206 27.740 -0.294 0.000 2.095 75 C HN 0.513 nan 8.230 nan 0.000 0.497 76 Q N -0.892 118.865 119.800 -0.072 0.000 2.077 76 Q HA -0.268 4.073 4.340 0.002 0.000 0.206 76 Q C 1.965 177.891 176.000 -0.122 0.000 0.989 76 Q CA 2.469 58.213 55.803 -0.097 0.000 0.853 76 Q CB -0.468 28.196 28.738 -0.124 0.000 0.907 76 Q HN 0.870 nan 8.270 nan 0.000 0.418 77 Y N 0.494 120.614 120.300 -0.300 0.000 2.097 77 Y HA -0.281 4.270 4.550 0.002 0.000 0.282 77 Y C 1.845 177.616 175.900 -0.216 0.000 1.152 77 Y CA 2.251 60.163 58.100 -0.314 0.000 1.136 77 Y CB -0.227 38.016 38.460 -0.362 0.000 0.975 77 Y HN 0.209 nan 8.280 nan 0.000 0.498 78 H N -0.070 119.097 119.070 0.163 0.000 2.535 78 H HA 0.160 4.717 4.556 0.002 0.000 0.273 78 H C 0.194 175.512 175.328 -0.017 0.000 0.983 78 H CA 0.657 56.760 56.048 0.092 0.000 1.238 78 H CB -0.017 29.829 29.762 0.141 0.000 1.412 78 H HN 0.065 nan 8.280 nan 0.000 0.562 79 K N 0.855 121.295 120.400 0.066 0.000 3.451 79 K HA -0.120 4.201 4.320 0.002 0.000 0.273 79 K C -2.659 173.963 176.600 0.037 0.000 0.944 79 K CA 0.293 56.589 56.287 0.015 0.000 0.734 79 K CB -1.237 31.247 32.500 -0.027 0.000 1.437 79 K HN 0.423 nan 8.250 nan 0.000 0.454 80 P HA 0.140 nan 4.420 nan 0.000 0.281 80 P C 0.710 178.029 177.300 0.031 0.000 1.249 80 P CA -0.068 63.058 63.100 0.044 0.000 0.810 80 P CB 1.414 33.127 31.700 0.023 0.000 1.008 81 A N 2.229 125.072 122.820 0.039 0.000 1.958 81 A HA -0.106 4.214 4.320 0.002 0.000 0.221 81 A C 1.281 178.886 177.584 0.035 0.000 1.178 81 A CA 1.888 53.946 52.037 0.036 0.000 0.642 81 A CB -0.804 18.221 19.000 0.042 0.000 0.816 81 A HN 0.631 nan 8.150 nan 0.000 0.453 82 S N -0.761 114.963 115.700 0.039 0.000 2.672 82 S HA 0.574 5.045 4.470 0.002 0.000 0.291 82 S C -1.157 173.470 174.600 0.045 0.000 1.145 82 S CA -0.832 57.394 58.200 0.044 0.000 1.013 82 S CB 0.758 63.989 63.200 0.051 0.000 1.017 82 S HN 0.339 nan 8.310 nan 0.000 0.487 83 K N 4.244 124.684 120.400 0.068 0.000 2.376 83 K HA 0.680 5.001 4.320 0.002 0.000 0.257 83 K C -1.060 175.660 176.600 0.201 0.000 0.939 83 K CA -0.513 55.849 56.287 0.126 0.000 0.809 83 K CB 1.848 34.418 32.500 0.118 0.000 1.121 83 K HN 0.582 nan 8.250 nan 0.000 0.425 84 I N 4.441 125.194 120.570 0.305 0.000 2.563 84 I HA 0.241 4.412 4.170 0.002 0.000 0.281 84 I C -2.528 173.531 176.117 -0.098 0.000 1.110 84 I CA -1.943 59.406 61.300 0.083 0.000 1.073 84 I CB 1.969 39.952 38.000 -0.028 0.000 1.215 84 I HN 0.424 nan 8.210 nan 0.000 0.460 85 P HA 0.408 nan 4.420 nan 0.000 0.297 85 P C -0.332 176.408 177.300 -0.932 0.000 1.307 85 P CA -0.374 62.030 63.100 -1.161 0.000 0.773 85 P CB 0.950 31.711 31.700 -1.564 0.000 1.265 86 A N -0.675 121.505 122.820 -1.066 0.000 2.346 86 A HA 0.543 4.864 4.320 0.002 0.000 0.252 86 A C -0.623 176.459 177.584 -0.836 0.000 1.089 86 A CA 0.168 51.750 52.037 -0.758 0.000 0.797 86 A CB -0.650 17.821 19.000 -0.882 0.000 1.047 86 A HN 0.409 nan 8.150 nan 0.000 0.494 87 F N -0.868 118.948 119.950 -0.224 0.000 2.565 87 F HA 0.495 5.023 4.527 0.002 0.000 0.313 87 F C -0.337 175.506 175.800 0.072 0.000 1.091 87 F CA -0.669 57.257 58.000 -0.124 0.000 0.915 87 F CB 2.007 40.946 39.000 -0.100 0.000 1.208 87 F HN 0.417 nan 8.300 nan 0.000 0.453 88 L N 2.948 124.313 121.223 0.236 0.000 2.289 88 L HA 0.479 4.820 4.340 0.002 0.000 0.285 88 L C -0.565 176.400 176.870 0.159 0.000 1.049 88 L CA -0.377 54.618 54.840 0.258 0.000 0.804 88 L CB 0.899 43.095 42.059 0.228 0.000 1.195 88 L HN 0.528 nan 8.230 nan 0.000 0.428 89 N N 3.124 121.888 118.700 0.107 0.000 2.419 89 N HA 0.502 5.243 4.740 0.002 0.000 0.264 89 N C -1.444 174.092 175.510 0.043 0.000 1.031 89 N CA -0.145 52.938 53.050 0.055 0.000 0.951 89 N CB 0.940 39.439 38.487 0.021 0.000 1.101 89 N HN 0.359 nan 8.380 nan 0.000 0.488 90 V N 3.256 123.217 119.914 0.078 0.000 2.540 90 V HA 0.462 4.583 4.120 0.002 0.000 0.302 90 V C -0.387 175.801 176.094 0.156 0.000 1.035 90 V CA -0.901 61.469 62.300 0.117 0.000 0.873 90 V CB 1.845 33.768 31.823 0.167 0.000 0.992 90 V HN 0.287 nan 8.190 nan 0.000 0.428 91 V N 2.664 122.633 119.914 0.091 0.000 2.417 91 V HA 0.397 4.518 4.120 0.002 0.000 0.291 91 V C -0.443 175.608 176.094 -0.070 0.000 1.024 91 V CA -0.447 61.846 62.300 -0.011 0.000 0.861 91 V CB 1.786 33.566 31.823 -0.073 0.000 0.985 91 V HN 0.929 nan 8.190 nan 0.000 0.436 92 D N 4.552 124.769 120.400 -0.305 0.000 2.479 92 D HA 0.291 4.932 4.640 0.002 0.000 0.218 92 D C 0.363 176.441 176.300 -0.370 0.000 1.131 92 D CA -0.373 53.389 54.000 -0.397 0.000 0.916 92 D CB 0.386 40.600 40.800 -0.977 0.000 1.022 92 D HN 0.441 nan 8.370 nan 0.000 0.515 93 I N 2.898 123.289 120.570 -0.298 0.000 2.948 93 I HA 0.009 4.180 4.170 0.002 0.000 0.284 93 I C 0.405 176.304 176.117 -0.364 0.000 1.181 93 I CA 0.133 61.161 61.300 -0.452 0.000 1.372 93 I CB -0.346 37.237 38.000 -0.695 0.000 1.443 93 I HN 0.362 nan 8.210 nan 0.000 0.554 94 A N 5.803 128.384 122.820 -0.398 0.000 2.291 94 A HA 0.853 5.174 4.320 0.002 0.000 0.311 94 A C 0.268 177.708 177.584 -0.240 0.000 1.224 94 A CA 0.081 51.969 52.037 -0.248 0.000 0.821 94 A CB 1.252 20.117 19.000 -0.226 0.000 1.172 94 A HN 0.936 nan 8.150 nan 0.000 0.494 108 N N -1.503 117.259 118.700 0.103 0.000 2.216 108 N HA 0.104 4.845 4.740 0.002 0.000 0.282 108 N C 1.890 177.441 175.510 0.067 0.000 0.914 108 N CA 0.823 53.914 53.050 0.068 0.000 0.805 108 N CB 0.053 38.560 38.487 0.032 0.000 1.883 108 N HN 0.572 nan 8.380 nan 0.000 0.871 109 A N 0.790 123.653 122.820 0.072 0.000 2.015 109 A HA -0.017 4.303 4.320 0.002 0.000 0.219 109 A C 1.901 179.540 177.584 0.092 0.000 1.163 109 A CA 0.856 52.911 52.037 0.031 0.000 0.646 109 A CB -0.778 18.254 19.000 0.054 0.000 0.806 109 A HN 0.245 nan 8.150 nan 0.000 0.448 110 F N 0.239 120.222 119.950 0.056 0.000 2.043 110 F HA -0.211 4.317 4.527 0.001 0.000 0.297 110 F C 1.803 177.637 175.800 0.056 0.000 1.121 110 F CA 1.929 59.984 58.000 0.092 0.000 1.199 110 F CB -0.208 38.815 39.000 0.039 0.000 0.968 110 F HN 0.168 nan 8.300 nan 0.000 0.478 111 L N -0.540 120.838 121.223 0.259 0.000 2.275 111 L HA -0.149 4.192 4.340 0.002 0.000 0.215 111 L C 2.618 179.495 176.870 0.011 0.000 1.119 111 L CA 1.582 56.503 54.840 0.135 0.000 0.790 111 L CB -1.468 40.654 42.059 0.106 0.000 0.919 111 L HN 0.193 nan 8.230 nan 0.000 0.443 112 S N -0.738 114.922 115.700 -0.066 0.000 2.359 112 S HA -0.259 4.212 4.470 0.002 0.000 0.224 112 S C 2.032 176.490 174.600 -0.237 0.000 1.035 112 S CA 1.663 59.749 58.200 -0.191 0.000 1.018 112 S CB -0.220 62.786 63.200 -0.323 0.000 0.876 112 S HN 0.631 nan 8.310 nan 0.000 0.448 113 H N 0.207 119.214 119.070 -0.104 0.000 2.462 113 H HA 0.182 4.739 4.556 0.002 0.000 0.292 113 H C 2.041 177.288 175.328 -0.136 0.000 1.049 113 H CA 1.399 57.358 56.048 -0.149 0.000 1.334 113 H CB -0.073 29.544 29.762 -0.241 0.000 1.404 113 H HN 0.349 nan 8.280 nan 0.000 0.544 114 I N -0.271 120.289 120.570 -0.017 0.000 2.179 114 I HA -0.269 3.902 4.170 0.002 0.000 0.242 114 I C 2.223 178.334 176.117 -0.010 0.000 1.088 114 I CA 1.018 62.311 61.300 -0.012 0.000 1.357 114 I CB -0.238 37.781 38.000 0.031 0.000 1.051 114 I HN 0.168 nan 8.210 nan 0.000 0.409 115 S N 0.528 116.221 115.700 -0.012 0.000 2.419 115 S HA -0.132 4.339 4.470 0.002 0.000 0.235 115 S C 1.808 176.389 174.600 -0.033 0.000 1.019 115 S CA 1.279 59.467 58.200 -0.020 0.000 0.982 115 S CB -0.246 62.938 63.200 -0.026 0.000 0.789 115 S HN 0.530 nan 8.310 nan 0.000 0.490 116 A N -0.593 122.207 122.820 -0.033 0.000 2.291 116 A HA 0.327 4.647 4.320 0.002 0.000 0.220 116 A C 0.625 178.196 177.584 -0.023 0.000 1.262 116 A CA -0.161 51.861 52.037 -0.026 0.000 0.867 116 A CB -0.485 18.510 19.000 -0.009 0.000 0.888 116 A HN 0.488 nan 8.150 nan 0.000 0.487 117 C N -1.622 117.661 119.300 -0.029 0.000 2.973 117 C HA 0.498 4.959 4.460 0.002 0.000 0.329 117 C C 0.470 175.434 174.990 -0.043 0.000 1.327 117 C CA -0.658 58.337 59.018 -0.039 0.000 1.632 117 C CB 1.722 29.437 27.740 -0.043 0.000 2.098 117 C HN 0.599 nan 8.230 nan 0.000 0.469 118 D N -0.029 120.336 120.400 -0.057 0.000 2.433 118 D HA 0.323 4.964 4.640 0.002 0.000 0.211 118 D C 0.424 176.688 176.300 -0.060 0.000 1.114 118 D CA 0.509 54.474 54.000 -0.059 0.000 0.837 118 D CB 1.058 41.815 40.800 -0.072 0.000 0.984 118 D HN 0.808 nan 8.370 nan 0.000 0.505 119 G N 0.554 109.312 108.800 -0.070 0.000 2.466 119 G HA2 0.464 4.425 3.960 0.002 0.000 0.291 119 G HA3 0.464 4.425 3.960 0.002 0.000 0.291 119 G C -1.910 172.941 174.900 -0.081 0.000 1.460 119 G CA -0.800 44.261 45.100 -0.065 0.000 0.791 119 G HN -0.005 nan 8.290 nan 0.000 0.505 120 I N 0.587 121.125 120.570 -0.053 0.000 2.382 120 I HA 0.340 4.511 4.170 0.002 0.000 0.286 120 I C -0.681 175.475 176.117 0.063 0.000 1.002 120 I CA -0.580 60.709 61.300 -0.018 0.000 1.135 120 I CB 1.639 39.615 38.000 -0.041 0.000 1.288 120 I HN 0.275 nan 8.210 nan 0.000 0.448 121 F N 5.503 125.484 119.950 0.053 0.000 2.613 121 F HA 0.033 4.561 4.527 0.001 0.000 0.341 121 F C 1.185 177.025 175.800 0.067 0.000 1.288 121 F CA -0.089 57.953 58.000 0.069 0.000 1.103 121 F CB -0.929 38.165 39.000 0.157 0.000 1.423 121 F HN 0.439 nan 8.300 nan 0.000 0.651 122 H N 3.948 123.057 119.070 0.065 0.000 3.432 122 H HA 0.122 4.679 4.556 0.001 0.000 0.252 122 H C 0.238 175.557 175.328 -0.015 0.000 1.397 122 H CA -0.827 55.193 56.048 -0.047 0.000 1.549 122 H CB 0.144 29.730 29.762 -0.293 0.000 1.699 122 H HN 0.429 nan 8.280 nan 0.000 0.523 123 L N 4.248 125.578 121.223 0.179 0.000 2.473 123 L HA 0.218 4.559 4.340 0.002 0.000 0.268 123 L C -0.190 176.704 176.870 0.040 0.000 1.215 123 L CA 0.671 55.533 54.840 0.038 0.000 0.823 123 L CB 1.315 43.379 42.059 0.008 0.000 1.099 123 L HN 0.606 nan 8.230 nan 0.000 0.483 124 T N 3.638 118.174 114.554 -0.030 0.000 3.087 124 T HA 0.327 4.678 4.350 0.002 0.000 0.351 124 T C -1.154 173.461 174.700 -0.141 0.000 1.520 124 T CA -0.725 61.314 62.100 -0.102 0.000 1.111 124 T CB 1.256 70.030 68.868 -0.157 0.000 1.353 124 T HN 0.667 nan 8.240 nan 0.000 0.481 125 R N 1.170 121.553 120.500 -0.195 0.000 2.532 125 R HA 0.875 5.215 4.340 0.002 0.000 0.295 125 R C -0.810 175.290 176.300 -0.332 0.000 0.968 125 R CA -0.370 55.594 56.100 -0.227 0.000 0.916 125 R CB 1.262 31.443 30.300 -0.198 0.000 1.124 125 R HN 0.808 nan 8.270 nan 0.000 0.463 140 D N 1.427 121.739 120.400 -0.146 0.000 3.000 140 D HA -0.168 4.473 4.640 0.002 0.000 0.196 140 D C -0.728 175.329 176.300 -0.404 0.000 1.110 140 D CA 3.425 57.219 54.000 -0.344 0.000 0.873 140 D CB -0.849 39.589 40.800 -0.604 0.000 0.948 140 D HN 0.808 nan 8.370 nan 0.000 0.496 141 P HA 0.200 nan 4.420 nan 0.000 0.268 141 P C 1.557 178.672 177.300 -0.308 0.000 1.248 141 P CA 0.398 63.260 63.100 -0.398 0.000 0.851 141 P CB 0.505 31.925 31.700 -0.466 0.000 1.238 142 I N 0.077 120.486 120.570 -0.267 0.000 2.556 142 I HA 0.018 4.189 4.170 0.002 0.000 0.251 142 I C 2.886 178.812 176.117 -0.318 0.000 1.105 142 I CA 0.313 61.410 61.300 -0.339 0.000 1.436 142 I CB -0.374 37.497 38.000 -0.214 0.000 1.139 142 I HN -0.187 nan 8.210 nan 0.000 0.438 143 R N 1.491 121.880 120.500 -0.184 0.000 2.134 143 R HA -0.279 4.062 4.340 0.002 0.000 0.248 143 R C 1.656 177.870 176.300 -0.144 0.000 1.143 143 R CA 2.637 58.657 56.100 -0.134 0.000 0.957 143 R CB -0.520 29.726 30.300 -0.090 0.000 0.867 143 R HN 0.268 nan 8.270 nan 0.000 0.441 144 D N 0.422 120.726 120.400 -0.161 0.000 2.104 144 D HA -0.151 4.490 4.640 0.002 0.000 0.194 144 D C 1.988 178.243 176.300 -0.074 0.000 0.994 144 D CA 1.561 55.488 54.000 -0.121 0.000 0.830 144 D CB -0.214 40.499 40.800 -0.145 0.000 0.959 144 D HN 0.350 nan 8.370 nan 0.000 0.452 145 I N 1.041 121.512 120.570 -0.165 0.000 2.179 145 I HA -0.211 3.960 4.170 0.002 0.000 0.242 145 I C 2.260 178.381 176.117 0.007 0.000 1.088 145 I CA 1.025 62.273 61.300 -0.086 0.000 1.357 145 I CB -0.097 37.632 38.000 -0.452 0.000 1.051 145 I HN 0.007 nan 8.210 nan 0.000 0.409 146 E N 0.718 120.808 120.200 -0.182 0.000 2.118 146 E HA -0.214 4.137 4.350 0.002 0.000 0.195 146 E C 2.233 178.862 176.600 0.048 0.000 0.992 146 E CA 1.319 57.702 56.400 -0.028 0.000 0.804 146 E CB -0.186 29.474 29.700 -0.067 0.000 0.741 146 E HN 0.535 nan 8.360 nan 0.000 0.458 147 I N 1.352 121.921 120.570 -0.001 0.000 2.058 147 I HA -0.302 3.869 4.170 0.002 0.000 0.235 147 I C 2.513 178.638 176.117 0.013 0.000 1.053 147 I CA 0.962 62.259 61.300 -0.006 0.000 1.313 147 I CB -0.345 37.630 38.000 -0.040 0.000 1.039 147 I HN 0.066 nan 8.210 nan 0.000 0.396 148 I N 0.284 120.861 120.570 0.011 0.000 2.236 148 I HA -0.374 3.797 4.170 0.002 0.000 0.249 148 I C 2.625 178.698 176.117 -0.073 0.000 1.102 148 I CA 1.923 63.185 61.300 -0.064 0.000 1.365 148 I CB -1.465 36.456 38.000 -0.131 0.000 1.051 148 I HN 0.413 nan 8.210 nan 0.000 0.420 149 H N 0.251 119.342 119.070 0.034 0.000 2.353 149 H HA -0.195 4.362 4.556 0.002 0.000 0.300 149 H C 2.177 177.513 175.328 0.013 0.000 1.090 149 H CA 1.867 57.953 56.048 0.063 0.000 1.327 149 H CB -0.011 29.857 29.762 0.177 0.000 1.383 149 H HN 0.447 nan 8.280 nan 0.000 0.508 150 E N 1.077 121.351 120.200 0.123 0.000 2.033 150 E HA -0.198 4.153 4.350 0.002 0.000 0.199 150 E C 2.050 178.654 176.600 0.006 0.000 1.011 150 E CA 1.536 57.960 56.400 0.040 0.000 0.815 150 E CB 0.080 29.790 29.700 0.017 0.000 0.755 150 E HN 0.481 nan 8.360 nan 0.000 0.451 151 E N 0.164 120.357 120.200 -0.013 0.000 2.049 151 E HA -0.240 4.111 4.350 0.002 0.000 0.198 151 E C 2.378 178.968 176.600 -0.015 0.000 1.007 151 E CA 1.652 58.037 56.400 -0.025 0.000 0.809 151 E CB -0.264 29.406 29.700 -0.049 0.000 0.749 151 E HN 0.383 nan 8.360 nan 0.000 0.450 152 L N 0.519 121.728 121.223 -0.023 0.000 2.083 152 L HA -0.230 4.111 4.340 0.002 0.000 0.209 152 L C 2.740 179.609 176.870 -0.001 0.000 1.083 152 L CA 1.093 55.925 54.840 -0.014 0.000 0.752 152 L CB -0.321 41.707 42.059 -0.051 0.000 0.899 152 L HN 0.114 nan 8.230 nan 0.000 0.433 153 Q N 0.318 120.115 119.800 -0.005 0.000 2.119 153 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 153 Q C 2.130 178.107 176.000 -0.039 0.000 0.972 153 Q CA 1.590 57.375 55.803 -0.030 0.000 0.847 153 Q CB -0.129 28.586 28.738 -0.038 0.000 0.903 153 Q HN 0.463 nan 8.270 nan 0.000 0.433 154 L N -0.171 121.037 121.223 -0.026 0.000 2.179 154 L HA -0.070 4.271 4.340 0.002 0.000 0.208 154 L C 2.190 179.052 176.870 -0.014 0.000 1.096 154 L CA 0.911 55.735 54.840 -0.026 0.000 0.779 154 L CB -0.359 41.687 42.059 -0.022 0.000 0.922 154 L HN 0.155 nan 8.230 nan 0.000 0.443 155 K N 0.634 121.034 120.400 0.001 0.000 2.147 155 K HA -0.170 4.151 4.320 0.002 0.000 0.205 155 K C 1.485 178.107 176.600 0.036 0.000 1.049 155 K CA 1.489 57.789 56.287 0.021 0.000 0.936 155 K CB -0.206 32.315 32.500 0.034 0.000 0.722 155 K HN 0.160 nan 8.250 nan 0.000 0.446 156 D N 0.471 120.885 120.400 0.023 0.000 2.084 156 D HA -0.163 4.478 4.640 0.002 0.000 0.196 156 D C 1.753 178.021 176.300 -0.054 0.000 0.985 156 D CA 1.675 55.682 54.000 0.011 0.000 0.826 156 D CB -0.264 40.488 40.800 -0.081 0.000 0.978 156 D HN 0.610 nan 8.370 nan 0.000 0.456 157 E N 0.989 121.141 120.200 -0.078 0.000 2.118 157 E HA -0.250 4.101 4.350 0.002 0.000 0.195 157 E C 1.921 178.497 176.600 -0.040 0.000 0.992 157 E CA 1.332 57.684 56.400 -0.079 0.000 0.804 157 E CB -0.377 29.279 29.700 -0.073 0.000 0.741 157 E HN 0.342 nan 8.360 nan 0.000 0.458 158 E N -0.171 120.018 120.200 -0.019 0.000 2.150 158 E HA -0.160 4.191 4.350 0.002 0.000 0.193 158 E C 1.918 178.523 176.600 0.007 0.000 0.985 158 E CA 1.031 57.428 56.400 -0.006 0.000 0.814 158 E CB 0.081 29.781 29.700 -0.000 0.000 0.752 158 E HN 0.323 nan 8.360 nan 0.000 0.466 159 M N 0.036 119.653 119.600 0.029 0.000 2.394 159 M HA 0.036 4.517 4.480 0.002 0.000 0.266 159 M C 2.128 178.446 176.300 0.030 0.000 1.098 159 M CA 0.612 55.940 55.300 0.048 0.000 1.149 159 M CB -0.209 32.459 32.600 0.112 0.000 1.369 159 M HN 0.168 nan 8.290 nan 0.000 0.450 160 I N -0.120 120.463 120.570 0.022 0.000 2.567 160 I HA -0.165 4.006 4.170 0.002 0.000 0.257 160 I C 2.381 178.480 176.117 -0.030 0.000 1.184 160 I CA 0.897 62.185 61.300 -0.021 0.000 1.451 160 I CB -0.819 37.124 38.000 -0.094 0.000 1.089 160 I HN 0.283 nan 8.210 nan 0.000 0.441 161 G N 2.107 110.894 108.800 -0.021 0.000 2.701 161 G HA2 -0.202 3.759 3.960 0.002 0.000 0.215 161 G HA3 -0.202 3.759 3.960 0.002 0.000 0.215 161 G C -0.540 174.357 174.900 -0.004 0.000 1.297 161 G CA 0.874 45.966 45.100 -0.013 0.000 0.807 161 G HN 0.255 nan 8.290 nan 0.000 0.608 162 P HA -0.090 nan 4.420 nan 0.000 0.217 162 P C 1.767 179.073 177.300 0.009 0.000 1.148 162 P CA 0.903 64.008 63.100 0.008 0.000 0.834 162 P CB -0.119 31.586 31.700 0.008 0.000 0.783 163 I N -2.122 118.436 120.570 -0.020 0.000 2.756 163 I HA -0.174 3.997 4.170 0.002 0.000 0.262 163 I C 1.928 178.054 176.117 0.014 0.000 1.225 163 I CA 0.970 62.251 61.300 -0.030 0.000 1.472 163 I CB -0.356 37.553 38.000 -0.151 0.000 1.094 163 I HN -0.062 nan 8.210 nan 0.000 0.454 164 I N 0.063 120.641 120.570 0.015 0.000 2.270 164 I HA -0.177 3.994 4.170 0.002 0.000 0.239 164 I C 2.107 178.286 176.117 0.104 0.000 1.080 164 I CA 0.952 62.282 61.300 0.049 0.000 1.383 164 I CB -0.468 37.545 38.000 0.022 0.000 1.097 164 I HN 0.080 nan 8.210 nan 0.000 0.420 165 D N 1.346 121.786 120.400 0.066 0.000 2.177 165 D HA -0.284 4.357 4.640 0.002 0.000 0.189 165 D C 2.044 178.385 176.300 0.068 0.000 1.002 165 D CA 1.682 55.718 54.000 0.061 0.000 0.845 165 D CB -0.385 40.437 40.800 0.037 0.000 0.960 165 D HN 0.068 nan 8.370 nan 0.000 0.447 166 K N 0.375 120.811 120.400 0.061 0.000 2.152 166 K HA -0.022 4.299 4.320 0.002 0.000 0.206 166 K C 2.075 178.724 176.600 0.082 0.000 1.048 166 K CA 0.572 56.896 56.287 0.061 0.000 0.933 166 K CB -0.291 32.243 32.500 0.057 0.000 0.721 166 K HN 0.153 nan 8.250 nan 0.000 0.447 167 L N 0.314 121.614 121.223 0.127 0.000 2.492 167 L HA 0.007 4.347 4.340 0.002 0.000 0.223 167 L C 1.689 178.667 176.870 0.181 0.000 1.132 167 L CA 0.432 55.387 54.840 0.191 0.000 0.850 167 L CB -0.201 42.033 42.059 0.292 0.000 0.966 167 L HN 0.226 nan 8.230 nan 0.000 0.454 168 E N 0.677 120.962 120.200 0.142 0.000 2.265 168 E HA -0.183 4.168 4.350 0.002 0.000 0.196 168 E C 0.860 177.413 176.600 -0.078 0.000 0.996 168 E CA 0.588 57.018 56.400 0.051 0.000 0.832 168 E CB 0.101 29.849 29.700 0.080 0.000 0.756 168 E HN 0.264 nan 8.360 nan 0.000 0.491 169 K N 1.773 122.150 120.400 -0.038 0.000 2.273 169 K HA 0.127 4.448 4.320 0.002 0.000 0.287 169 K C -0.724 175.829 176.600 -0.079 0.000 1.089 169 K CA -0.217 56.035 56.287 -0.059 0.000 0.909 169 K CB 0.818 33.303 32.500 -0.026 0.000 1.123 169 K HN -0.218 nan 8.250 nan 0.000 0.473 170 V N 5.269 125.104 119.914 -0.132 0.000 2.359 170 V HA 0.068 4.189 4.120 0.002 0.000 0.248 170 V C 0.734 176.792 176.094 -0.060 0.000 1.091 170 V CA -0.205 62.020 62.300 -0.124 0.000 1.103 170 V CB -0.347 31.371 31.823 -0.175 0.000 1.176 170 V HN 0.869 nan 8.190 nan 0.000 0.488 181 P HA -0.029 nan 4.420 nan 0.000 0.229 181 P C 0.722 178.089 177.300 0.112 0.000 1.160 181 P CA 0.732 63.886 63.100 0.091 0.000 0.777 181 P CB 0.221 31.959 31.700 0.064 0.000 0.814 182 E N -0.543 119.725 120.200 0.113 0.000 2.077 182 E HA -0.253 4.098 4.350 0.002 0.000 0.193 182 E C 1.803 178.484 176.600 0.136 0.000 0.989 182 E CA 0.848 57.316 56.400 0.113 0.000 0.800 182 E CB -0.583 29.180 29.700 0.104 0.000 0.746 182 E HN 0.184 nan 8.360 nan 0.000 0.452 183 Y N 1.971 122.302 120.300 0.052 0.000 2.181 183 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 183 Y C 1.510 177.442 175.900 0.053 0.000 1.179 183 Y CA 2.387 60.518 58.100 0.050 0.000 1.179 183 Y CB -0.244 38.239 38.460 0.038 0.000 0.973 183 Y HN 0.182 nan 8.280 nan 0.000 0.519 184 D N 0.206 120.716 120.400 0.182 0.000 2.106 184 D HA -0.252 4.389 4.640 0.002 0.000 0.191 184 D C 2.115 178.427 176.300 0.021 0.000 0.997 184 D CA 2.344 56.410 54.000 0.109 0.000 0.834 184 D CB -0.381 40.488 40.800 0.115 0.000 0.956 184 D HN 0.464 nan 8.370 nan 0.000 0.448 185 I N -0.202 120.392 120.570 0.041 0.000 2.716 185 I HA -0.110 4.061 4.170 0.002 0.000 0.259 185 I C 1.893 178.034 176.117 0.041 0.000 1.172 185 I CA 0.315 61.654 61.300 0.064 0.000 1.478 185 I CB -0.070 37.995 38.000 0.108 0.000 1.104 185 I HN -0.006 nan 8.210 nan 0.000 0.439 186 M N 0.118 119.707 119.600 -0.018 0.000 2.202 186 M HA -0.222 4.259 4.480 0.002 0.000 0.262 186 M C 2.509 178.751 176.300 -0.097 0.000 1.063 186 M CA 1.539 56.815 55.300 -0.039 0.000 1.097 186 M CB -1.424 31.125 32.600 -0.086 0.000 1.382 186 M HN 0.369 nan 8.290 nan 0.000 0.413 187 C N 0.066 119.258 119.300 -0.181 0.000 2.413 187 C HA -0.182 4.279 4.460 0.002 0.000 0.277 187 C C 2.793 177.755 174.990 -0.046 0.000 1.228 187 C CA 0.947 59.880 59.018 -0.143 0.000 1.731 187 C CB -0.862 26.785 27.740 -0.155 0.000 2.042 187 C HN 0.543 nan 8.230 nan 0.000 0.468 188 K N 0.410 120.803 120.400 -0.011 0.000 2.034 188 K HA -0.206 4.115 4.320 0.002 0.000 0.214 188 K C 1.844 178.476 176.600 0.054 0.000 1.051 188 K CA 1.954 58.251 56.287 0.017 0.000 0.931 188 K CB -0.318 32.208 32.500 0.043 0.000 0.715 188 K HN 0.343 nan 8.250 nan 0.000 0.446 189 V N 1.649 121.618 119.914 0.092 0.000 2.233 189 V HA -0.301 3.820 4.120 0.002 0.000 0.247 189 V C 2.461 178.584 176.094 0.049 0.000 1.050 189 V CA 2.087 64.461 62.300 0.122 0.000 1.010 189 V CB -0.535 31.343 31.823 0.091 0.000 0.637 189 V HN 0.430 nan 8.190 nan 0.000 0.444 190 K N -0.160 120.225 120.400 -0.026 0.000 2.074 190 K HA -0.247 4.074 4.320 0.002 0.000 0.209 190 K C 2.486 179.063 176.600 -0.038 0.000 1.048 190 K CA 2.039 58.288 56.287 -0.063 0.000 0.926 190 K CB -0.393 32.062 32.500 -0.075 0.000 0.713 190 K HN 0.425 nan 8.250 nan 0.000 0.444 191 S N 0.181 115.877 115.700 -0.007 0.000 2.370 191 S HA -0.174 4.297 4.470 0.002 0.000 0.226 191 S C 1.595 176.211 174.600 0.026 0.000 1.033 191 S CA 1.145 59.347 58.200 0.003 0.000 1.011 191 S CB -0.423 62.786 63.200 0.017 0.000 0.852 191 S HN 0.618 nan 8.310 nan 0.000 0.457 192 W N 1.463 122.672 121.300 -0.151 0.000 2.418 192 W HA 0.004 4.664 4.660 0.001 0.000 0.292 192 W C 1.082 177.516 176.519 -0.142 0.000 1.213 192 W CA 0.997 58.237 57.345 -0.175 0.000 1.283 192 W CB 0.072 29.401 29.460 -0.219 0.000 1.119 192 W HN 0.126 nan 8.180 nan 0.000 0.542 193 V N 2.624 122.486 119.914 -0.087 0.000 3.577 193 V HA -0.103 4.018 4.120 0.002 0.000 0.294 193 V C 1.233 177.213 176.094 -0.190 0.000 1.317 193 V CA 0.679 62.863 62.300 -0.193 0.000 1.169 193 V CB -0.927 30.789 31.823 -0.178 0.000 1.011 193 V HN 0.269 nan 8.190 nan 0.000 0.426 194 I N -3.296 117.171 120.570 -0.172 0.000 3.889 194 I HA 0.483 4.653 4.170 0.002 0.000 0.332 194 I C -0.309 175.701 176.117 -0.178 0.000 1.493 194 I CA -0.151 61.061 61.300 -0.147 0.000 1.158 194 I CB 0.094 38.035 38.000 -0.099 0.000 1.117 194 I HN 0.027 nan 8.210 nan 0.000 0.411 199 P HA -0.006 nan 4.420 nan 0.000 0.269 199 P C 0.755 178.223 177.300 0.279 0.000 1.209 199 P CA -0.376 62.644 63.100 -0.134 0.000 0.776 199 P CB 0.654 32.155 31.700 -0.332 0.000 0.876 200 V N 3.832 123.950 119.914 0.341 0.000 2.255 200 V HA -0.295 3.826 4.120 0.002 0.000 0.247 200 V C 2.488 178.982 176.094 0.666 0.000 1.051 200 V CA 2.483 65.106 62.300 0.538 0.000 1.018 200 V CB -1.171 30.875 31.823 0.373 0.000 0.641 200 V HN 0.687 nan 8.190 nan 0.000 0.445 201 R N -0.404 120.414 120.500 0.531 0.000 2.200 201 R HA -0.179 4.162 4.340 0.002 0.000 0.234 201 R C 1.990 178.567 176.300 0.463 0.000 1.127 201 R CA 1.877 58.284 56.100 0.512 0.000 0.989 201 R CB -0.740 29.816 30.300 0.427 0.000 0.869 201 R HN 0.393 nan 8.270 nan 0.000 0.459 202 F N 0.202 120.301 119.950 0.248 0.000 2.641 202 F HA 0.015 4.543 4.527 0.001 0.000 0.298 202 F C 0.546 176.286 175.800 -0.100 0.000 1.146 202 F CA -0.278 57.786 58.000 0.106 0.000 1.464 202 F CB -0.510 38.701 39.000 0.352 0.000 1.101 202 F HN -0.022 nan 8.300 nan 0.000 0.585 203 Y N 1.024 121.231 120.300 -0.155 0.000 2.535 203 Y HA 0.194 4.745 4.550 0.001 0.000 0.349 203 Y C 1.251 176.698 175.900 -0.756 0.000 0.992 203 Y CA -1.218 56.412 58.100 -0.782 0.000 1.248 203 Y CB -0.464 37.082 38.460 -1.523 0.000 1.124 203 Y HN 0.088 nan 8.280 nan 0.000 0.520 204 H N 2.412 121.213 119.070 -0.448 0.000 2.547 204 H HA 0.100 4.656 4.556 0.001 0.000 0.266 204 H C -0.663 174.331 175.328 -0.558 0.000 0.988 204 H CA 0.297 56.147 56.048 -0.331 0.000 1.147 204 H CB 0.245 29.909 29.762 -0.164 0.000 1.365 204 H HN 0.534 nan 8.280 nan 0.000 0.589 205 D N 0.286 120.011 120.400 -1.125 0.000 2.303 205 D HA 0.221 4.862 4.640 0.002 0.000 0.236 205 D C -0.151 175.401 176.300 -1.247 0.000 1.068 205 D CA -0.138 53.233 54.000 -1.049 0.000 0.830 205 D CB 1.098 41.229 40.800 -1.114 0.000 1.109 205 D HN 0.179 nan 8.370 nan 0.000 0.496 206 W N 0.898 122.023 121.300 -0.291 0.000 3.003 206 W HA 0.316 4.978 4.660 0.003 0.000 0.362 206 W C 0.069 176.546 176.519 -0.070 0.000 1.213 206 W CA -0.824 56.439 57.345 -0.135 0.000 1.157 206 W CB 1.271 30.689 29.460 -0.070 0.000 1.493 206 W HN 0.268 nan 8.180 nan 0.000 0.589 207 N N -0.816 118.060 118.700 0.294 0.000 2.902 207 N HA 0.214 4.955 4.740 0.002 0.000 0.268 207 N C -0.434 175.143 175.510 0.111 0.000 1.450 207 N CA -0.502 52.638 53.050 0.151 0.000 0.819 207 N CB 1.097 39.649 38.487 0.108 0.000 1.540 207 N HN 0.459 nan 8.380 nan 0.000 0.545 208 D N 0.411 120.853 120.400 0.069 0.000 2.123 208 D HA -0.119 4.522 4.640 0.002 0.000 0.196 208 D C 1.022 177.343 176.300 0.035 0.000 0.992 208 D CA 1.866 55.891 54.000 0.042 0.000 0.833 208 D CB 0.133 40.953 40.800 0.033 0.000 0.954 208 D HN 0.480 nan 8.370 nan 0.000 0.455 209 K N 0.742 121.172 120.400 0.050 0.000 2.026 209 K HA -0.080 4.241 4.320 0.002 0.000 0.208 209 K C 1.994 178.626 176.600 0.053 0.000 1.048 209 K CA 1.020 57.336 56.287 0.048 0.000 0.929 209 K CB -0.173 32.363 32.500 0.059 0.000 0.713 209 K HN 0.226 nan 8.250 nan 0.000 0.439 210 E N 0.442 120.697 120.200 0.091 0.000 2.051 210 E HA -0.152 4.199 4.350 0.002 0.000 0.192 210 E C 2.008 178.580 176.600 -0.047 0.000 0.991 210 E CA 1.479 57.941 56.400 0.103 0.000 0.799 210 E CB -0.315 29.572 29.700 0.313 0.000 0.748 210 E HN 0.443 nan 8.360 nan 0.000 0.449 211 I N -0.583 119.941 120.570 -0.076 0.000 2.286 211 I HA -0.225 3.946 4.170 0.002 0.000 0.248 211 I C 2.032 178.080 176.117 -0.116 0.000 1.115 211 I CA 1.437 62.633 61.300 -0.173 0.000 1.392 211 I CB -0.449 37.478 38.000 -0.121 0.000 1.065 211 I HN 0.034 nan 8.210 nan 0.000 0.418 212 E N 1.488 121.652 120.200 -0.059 0.000 2.048 212 E HA -0.215 4.136 4.350 0.002 0.000 0.202 212 E C 2.400 178.957 176.600 -0.071 0.000 1.021 212 E CA 2.567 58.934 56.400 -0.054 0.000 0.825 212 E CB -0.241 29.443 29.700 -0.028 0.000 0.756 212 E HN 0.518 nan 8.360 nan 0.000 0.454 213 V N 1.417 121.307 119.914 -0.040 0.000 2.295 213 V HA -0.277 3.844 4.120 0.002 0.000 0.246 213 V C 2.476 178.551 176.094 -0.031 0.000 1.049 213 V CA 1.583 63.876 62.300 -0.011 0.000 1.024 213 V CB -0.646 31.212 31.823 0.058 0.000 0.648 213 V HN 0.256 nan 8.190 nan 0.000 0.447 214 L N 0.480 121.661 121.223 -0.071 0.000 1.990 214 L HA -0.225 4.116 4.340 0.002 0.000 0.213 214 L C 2.495 179.257 176.870 -0.180 0.000 1.072 214 L CA 1.867 56.643 54.840 -0.107 0.000 0.755 214 L CB -0.820 41.068 42.059 -0.285 0.000 0.889 214 L HN 0.386 nan 8.230 nan 0.000 0.432 215 N N -0.166 118.432 118.700 -0.170 0.000 2.381 215 N HA -0.168 4.573 4.740 0.002 0.000 0.182 215 N C 1.692 177.075 175.510 -0.211 0.000 1.025 215 N CA 0.848 53.799 53.050 -0.164 0.000 0.888 215 N CB -0.136 38.282 38.487 -0.115 0.000 0.965 215 N HN 0.345 nan 8.380 nan 0.000 0.438 216 K N 0.030 120.277 120.400 -0.255 0.000 2.097 216 K HA -0.121 4.200 4.320 0.002 0.000 0.206 216 K C 0.851 177.085 176.600 -0.609 0.000 1.049 216 K CA 1.343 57.386 56.287 -0.406 0.000 0.933 216 K CB 0.033 32.267 32.500 -0.444 0.000 0.717 216 K HN 0.372 nan 8.250 nan 0.000 0.442 217 H N -1.034 117.804 119.070 -0.387 0.000 2.740 217 H HA 0.275 4.832 4.556 0.001 0.000 0.265 217 H C -0.375 174.602 175.328 -0.585 0.000 0.978 217 H CA -0.070 55.641 56.048 -0.562 0.000 1.198 217 H CB 0.497 29.730 29.762 -0.881 0.000 1.467 217 H HN -0.024 nan 8.280 nan 0.000 0.511 218 L N 1.503 122.497 121.223 -0.383 0.000 3.895 218 L HA -0.227 4.114 4.340 0.002 0.000 0.511 218 L C -0.877 175.901 176.870 -0.152 0.000 1.222 218 L CA -0.203 54.509 54.840 -0.214 0.000 0.739 218 L CB -1.905 40.074 42.059 -0.134 0.000 1.425 218 L HN 0.160 nan 8.230 nan 0.000 0.817 219 F N 0.403 120.370 119.950 0.028 0.000 2.553 219 F HA 0.038 4.566 4.527 0.002 0.000 0.356 219 F C 1.748 177.563 175.800 0.024 0.000 1.142 219 F CA -0.022 57.997 58.000 0.030 0.000 1.322 219 F CB 0.280 39.303 39.000 0.038 0.000 1.126 219 F HN 0.078 nan 8.300 nan 0.000 0.599 220 L N 0.910 122.273 121.223 0.234 0.000 2.046 220 L HA -0.199 4.141 4.340 0.002 0.000 0.208 220 L C 2.308 179.247 176.870 0.115 0.000 1.077 220 L CA 1.747 56.661 54.840 0.122 0.000 0.747 220 L CB -0.946 41.163 42.059 0.082 0.000 0.896 220 L HN 0.841 nan 8.230 nan 0.000 0.432 221 T N -4.103 110.536 114.554 0.140 0.000 3.160 221 T HA -0.030 4.321 4.350 0.002 0.000 0.257 221 T C 1.680 176.504 174.700 0.205 0.000 1.147 221 T CA 0.682 62.865 62.100 0.138 0.000 1.064 221 T CB -0.202 68.721 68.868 0.091 0.000 0.949 221 T HN 0.416 nan 8.240 nan 0.000 0.526 222 S N 0.169 115.997 115.700 0.213 0.000 2.503 222 S HA 0.209 4.680 4.470 0.002 0.000 0.217 222 S C 0.674 175.359 174.600 0.143 0.000 0.999 222 S CA -0.657 57.662 58.200 0.199 0.000 0.914 222 S CB -0.254 63.050 63.200 0.172 0.000 0.782 222 S HN 0.513 nan 8.310 nan 0.000 0.520 223 K N 3.233 123.701 120.400 0.113 0.000 2.326 223 K HA 0.341 4.662 4.320 0.002 0.000 0.275 223 K C -2.625 174.033 176.600 0.097 0.000 1.018 223 K CA -1.739 54.591 56.287 0.072 0.000 0.962 223 K CB 0.137 32.659 32.500 0.036 0.000 0.953 223 K HN 0.255 nan 8.250 nan 0.000 0.475 224 P HA 0.217 nan 4.420 nan 0.000 0.278 224 P C -0.984 176.361 177.300 0.075 0.000 1.258 224 P CA -0.538 62.626 63.100 0.107 0.000 0.811 224 P CB 0.984 32.735 31.700 0.086 0.000 1.063 225 M N 1.039 120.707 119.600 0.113 0.000 2.386 225 M HA 0.432 4.912 4.480 0.002 0.000 0.293 225 M C -1.952 174.409 176.300 0.103 0.000 1.120 225 M CA -0.876 54.458 55.300 0.055 0.000 0.909 225 M CB 2.168 34.769 32.600 0.000 0.000 1.661 225 M HN -0.010 nan 8.290 nan 0.000 0.452 226 V N 4.565 124.539 119.914 0.100 0.000 2.531 226 V HA 0.428 4.549 4.120 0.002 0.000 0.301 226 V C -1.411 174.779 176.094 0.161 0.000 1.034 226 V CA -0.591 61.846 62.300 0.228 0.000 0.865 226 V CB 1.814 33.849 31.823 0.353 0.000 0.995 226 V HN 0.743 nan 8.190 nan 0.000 0.424 227 Y N 5.050 125.475 120.300 0.208 0.000 2.316 227 Y HA 0.600 5.151 4.550 0.001 0.000 0.331 227 Y C -0.135 175.791 175.900 0.043 0.000 1.083 227 Y CA -0.604 57.568 58.100 0.119 0.000 1.206 227 Y CB 1.093 39.612 38.460 0.099 0.000 1.195 227 Y HN 0.393 nan 8.280 nan 0.000 0.497 228 L N 4.131 125.418 121.223 0.107 0.000 2.372 228 L HA 0.442 4.783 4.340 0.002 0.000 0.273 228 L C -0.955 175.994 176.870 0.131 0.000 0.989 228 L CA -0.541 54.324 54.840 0.041 0.000 0.841 228 L CB 1.698 43.590 42.059 -0.279 0.000 1.225 228 L HN 0.363 nan 8.230 nan 0.000 0.414 229 V N 3.241 123.230 119.914 0.126 0.000 2.334 229 V HA 0.338 4.459 4.120 0.002 0.000 0.267 229 V C 0.300 176.245 176.094 -0.248 0.000 1.040 229 V CA -0.743 61.545 62.300 -0.019 0.000 0.866 229 V CB 0.977 32.797 31.823 -0.004 0.000 1.019 229 V HN 0.674 nan 8.190 nan 0.000 0.468 230 N N 5.209 123.677 118.700 -0.387 0.000 2.497 230 N HA 0.500 5.241 4.740 0.002 0.000 0.271 230 N C -0.920 174.334 175.510 -0.426 0.000 1.142 230 N CA 0.113 52.704 53.050 -0.766 0.000 0.965 230 N CB 0.647 38.818 38.487 -0.528 0.000 1.077 230 N HN 0.635 nan 8.380 nan 0.000 0.462 231 L N 0.742 121.709 121.223 -0.427 0.000 2.376 231 L HA 0.448 4.789 4.340 0.002 0.000 0.258 231 L C 0.139 176.946 176.870 -0.106 0.000 1.013 231 L CA -1.166 53.568 54.840 -0.176 0.000 0.822 231 L CB 1.927 43.918 42.059 -0.113 0.000 1.388 231 L HN 0.563 nan 8.230 nan 0.000 0.413 232 S N -0.950 114.743 115.700 -0.012 0.000 2.560 232 S HA 0.007 4.478 4.470 0.002 0.000 0.284 232 S C 0.886 175.525 174.600 0.064 0.000 1.327 232 S CA -0.224 57.991 58.200 0.025 0.000 1.055 232 S CB 1.267 64.495 63.200 0.047 0.000 0.868 232 S HN 0.805 nan 8.310 nan 0.000 0.506 233 E N 2.583 122.830 120.200 0.079 0.000 2.136 233 E HA -0.357 3.994 4.350 0.002 0.000 0.208 233 E C 1.936 178.604 176.600 0.113 0.000 1.035 233 E CA 2.326 58.798 56.400 0.121 0.000 0.838 233 E CB -0.291 29.477 29.700 0.115 0.000 0.748 233 E HN 0.897 nan 8.360 nan 0.000 0.459 234 K N -0.215 120.234 120.400 0.081 0.000 2.026 234 K HA -0.185 4.136 4.320 0.002 0.000 0.208 234 K C 1.674 178.314 176.600 0.067 0.000 1.048 234 K CA 1.927 58.250 56.287 0.059 0.000 0.929 234 K CB -0.230 32.296 32.500 0.043 0.000 0.713 234 K HN 0.069 nan 8.250 nan 0.000 0.439 235 D N -0.201 120.251 120.400 0.086 0.000 2.149 235 D HA -0.126 4.515 4.640 0.002 0.000 0.201 235 D C 1.706 178.100 176.300 0.157 0.000 0.972 235 D CA 0.690 54.747 54.000 0.094 0.000 0.835 235 D CB -0.151 40.701 40.800 0.086 0.000 0.966 235 D HN 0.222 nan 8.370 nan 0.000 0.476 236 Y N 1.361 121.674 120.300 0.022 0.000 2.114 236 Y HA -0.139 4.412 4.550 0.002 0.000 0.284 236 Y C 1.885 177.809 175.900 0.039 0.000 1.143 236 Y CA 1.121 59.241 58.100 0.034 0.000 1.135 236 Y CB -0.765 37.719 38.460 0.040 0.000 0.980 236 Y HN -0.036 nan 8.280 nan 0.000 0.499 237 I N -0.060 120.501 120.570 -0.014 0.000 2.127 237 I HA -0.301 3.870 4.170 0.002 0.000 0.241 237 I C 2.366 178.443 176.117 -0.067 0.000 1.075 237 I CA 1.966 63.182 61.300 -0.140 0.000 1.334 237 I CB -0.326 37.625 38.000 -0.081 0.000 1.040 237 I HN 0.027 nan 8.210 nan 0.000 0.405 238 R N 1.607 122.102 120.500 -0.008 0.000 2.313 238 R HA -0.004 4.337 4.340 0.002 0.000 0.199 238 R C 0.509 176.821 176.300 0.020 0.000 0.958 238 R CA 0.267 56.366 56.100 -0.002 0.000 1.047 238 R CB -0.333 29.968 30.300 0.002 0.000 0.955 238 R HN 0.097 nan 8.270 nan 0.000 0.481 239 K N 0.797 121.229 120.400 0.054 0.000 3.239 239 K HA -0.215 4.106 4.320 0.002 0.000 0.270 239 K C -1.645 174.989 176.600 0.058 0.000 1.049 239 K CA 1.388 57.722 56.287 0.079 0.000 0.769 239 K CB -1.141 31.394 32.500 0.059 0.000 1.305 239 K HN 0.509 nan 8.250 nan 0.000 0.469 240 K N 0.351 120.783 120.400 0.052 0.000 2.579 240 K HA 0.324 4.645 4.320 0.002 0.000 0.257 240 K C -1.518 175.095 176.600 0.021 0.000 0.950 240 K CA -1.173 55.133 56.287 0.030 0.000 0.862 240 K CB 1.468 33.974 32.500 0.010 0.000 1.317 240 K HN 0.081 nan 8.250 nan 0.000 0.436 241 N N 3.106 121.814 118.700 0.014 0.000 2.578 241 N HA 0.054 4.795 4.740 0.002 0.000 0.282 241 N C -0.016 175.473 175.510 -0.036 0.000 1.119 241 N CA -0.432 52.621 53.050 0.005 0.000 0.948 241 N CB 2.190 40.723 38.487 0.075 0.000 1.546 241 N HN 0.867 nan 8.380 nan 0.000 0.525 242 K N 2.946 123.242 120.400 -0.174 0.000 2.090 242 K HA -0.170 4.151 4.320 0.002 0.000 0.218 242 K C 0.920 177.424 176.600 -0.160 0.000 1.055 242 K CA 1.771 57.888 56.287 -0.283 0.000 0.941 242 K CB -0.053 32.068 32.500 -0.631 0.000 0.722 242 K HN 0.580 nan 8.250 nan 0.000 0.458 243 W N 0.584 121.880 121.300 -0.007 0.000 2.418 243 W HA -0.119 4.542 4.660 0.001 0.000 0.292 243 W C 2.102 178.615 176.519 -0.009 0.000 1.213 243 W CA 0.252 57.589 57.345 -0.014 0.000 1.283 243 W CB -0.844 28.597 29.460 -0.031 0.000 1.119 243 W HN 0.248 nan 8.180 nan 0.000 0.542 244 L N 0.835 122.181 121.223 0.205 0.000 2.127 244 L HA -0.166 4.174 4.340 0.002 0.000 0.211 244 L C 2.002 178.930 176.870 0.096 0.000 1.089 244 L CA 1.703 56.618 54.840 0.124 0.000 0.757 244 L CB -1.067 41.049 42.059 0.095 0.000 0.899 244 L HN -0.133 nan 8.230 nan 0.000 0.434 245 I N -0.633 119.983 120.570 0.078 0.000 2.142 245 I HA -0.331 3.840 4.170 0.002 0.000 0.240 245 I C 2.402 178.570 176.117 0.084 0.000 1.078 245 I CA 1.539 62.875 61.300 0.060 0.000 1.343 245 I CB -0.387 37.631 38.000 0.029 0.000 1.046 245 I HN 0.248 nan 8.210 nan 0.000 0.405 246 K N 0.671 121.136 120.400 0.109 0.000 2.097 246 K HA -0.082 4.239 4.320 0.002 0.000 0.205 246 K C 2.071 178.780 176.600 0.182 0.000 1.050 246 K CA 1.210 57.585 56.287 0.146 0.000 0.938 246 K CB -0.122 32.475 32.500 0.163 0.000 0.718 246 K HN 0.261 nan 8.250 nan 0.000 0.442 247 I N 1.590 122.250 120.570 0.150 0.000 2.163 247 I HA -0.312 3.859 4.170 0.002 0.000 0.243 247 I C 2.292 178.485 176.117 0.128 0.000 1.085 247 I CA 1.445 62.813 61.300 0.113 0.000 1.347 247 I CB -0.184 37.842 38.000 0.042 0.000 1.044 247 I HN 0.088 nan 8.210 nan 0.000 0.408 248 K N 0.360 120.812 120.400 0.087 0.000 2.063 248 K HA -0.217 4.104 4.320 0.002 0.000 0.208 248 K C 2.072 178.716 176.600 0.074 0.000 1.048 248 K CA 1.414 57.738 56.287 0.061 0.000 0.928 248 K CB -0.215 32.314 32.500 0.049 0.000 0.713 248 K HN 0.387 nan 8.250 nan 0.000 0.442 249 E N -0.254 120.006 120.200 0.100 0.000 2.070 249 E HA -0.237 4.114 4.350 0.002 0.000 0.197 249 E C 1.786 178.460 176.600 0.123 0.000 1.004 249 E CA 1.471 57.925 56.400 0.091 0.000 0.805 249 E CB -0.155 29.611 29.700 0.110 0.000 0.744 249 E HN 0.381 nan 8.360 nan 0.000 0.451 250 W N 0.835 122.162 121.300 0.045 0.000 2.353 250 W HA -0.226 4.435 4.660 0.002 0.000 0.319 250 W C 2.218 178.791 176.519 0.089 0.000 1.207 250 W CA 1.483 58.912 57.345 0.140 0.000 1.291 250 W CB -0.496 29.047 29.460 0.138 0.000 1.159 250 W HN -0.170 nan 8.180 nan 0.000 0.478 251 V N 1.175 121.260 119.914 0.284 0.000 2.370 251 V HA -0.378 3.743 4.120 0.002 0.000 0.252 251 V C 1.914 177.968 176.094 -0.066 0.000 1.068 251 V CA 2.387 64.718 62.300 0.053 0.000 1.061 251 V CB -1.021 30.744 31.823 -0.096 0.000 0.656 251 V HN 0.165 nan 8.190 nan 0.000 0.455 252 D N -0.307 120.050 120.400 -0.072 0.000 2.117 252 D HA -0.107 4.534 4.640 0.002 0.000 0.198 252 D C 2.290 178.454 176.300 -0.228 0.000 0.982 252 D CA 1.082 55.013 54.000 -0.114 0.000 0.828 252 D CB -0.190 40.562 40.800 -0.079 0.000 0.967 252 D HN 0.439 nan 8.370 nan 0.000 0.464 253 K N -0.487 119.696 120.400 -0.361 0.000 2.057 253 K HA -0.109 4.212 4.320 0.002 0.000 0.206 253 K C 1.208 177.287 176.600 -0.868 0.000 1.050 253 K CA 1.013 56.880 56.287 -0.701 0.000 0.935 253 K CB 0.009 31.897 32.500 -1.019 0.000 0.715 253 K HN 0.270 nan 8.250 nan 0.000 0.439 254 Y N -1.152 118.832 120.300 -0.525 0.000 2.500 254 Y HA 0.191 4.742 4.550 0.002 0.000 0.246 254 Y C -0.041 175.722 175.900 -0.229 0.000 1.146 254 Y CA -0.493 57.283 58.100 -0.540 0.000 1.230 254 Y CB 0.993 38.693 38.460 -1.267 0.000 1.214 254 Y HN -0.090 nan 8.280 nan 0.000 0.526 255 D N 0.437 120.784 120.400 -0.089 0.000 3.407 255 D HA 0.137 4.778 4.640 0.002 0.000 0.291 255 D C -3.159 173.117 176.300 -0.040 0.000 1.309 255 D CA -1.630 52.381 54.000 0.019 0.000 0.747 255 D CB 0.951 41.976 40.800 0.374 0.000 1.343 255 D HN -0.129 nan 8.370 nan 0.000 0.631 256 P HA 0.287 nan 4.420 nan 0.000 0.268 256 P C 1.104 178.382 177.300 -0.038 0.000 1.204 256 P CA 0.878 63.925 63.100 -0.088 0.000 0.768 256 P CB 1.173 32.803 31.700 -0.116 0.000 0.842 257 G N 1.990 110.789 108.800 -0.002 0.000 2.268 257 G HA2 -0.233 3.728 3.960 0.002 0.000 0.240 257 G HA3 -0.233 3.728 3.960 0.002 0.000 0.240 257 G C 0.448 175.408 174.900 0.099 0.000 1.010 257 G CA 0.114 45.234 45.100 0.034 0.000 0.618 257 G HN 0.874 nan 8.290 nan 0.000 0.516 258 A N 0.557 123.465 122.820 0.146 0.000 2.531 258 A HA 0.550 4.871 4.320 0.002 0.000 0.236 258 A C 0.407 178.132 177.584 0.236 0.000 1.062 258 A CA 0.424 52.627 52.037 0.276 0.000 0.760 258 A CB 0.261 19.537 19.000 0.459 0.000 0.995 258 A HN 1.008 nan 8.150 nan 0.000 0.501 259 L N 2.581 123.976 121.223 0.287 0.000 2.331 259 L HA 0.373 4.714 4.340 0.002 0.000 0.278 259 L C -0.069 176.975 176.870 0.290 0.000 1.106 259 L CA 0.546 55.527 54.840 0.235 0.000 0.824 259 L CB 1.493 43.681 42.059 0.215 0.000 1.142 259 L HN 0.416 nan 8.230 nan 0.000 0.443 260 V N 5.659 125.683 119.914 0.184 0.000 2.409 260 V HA 0.492 4.613 4.120 0.002 0.000 0.291 260 V C -0.079 176.093 176.094 0.130 0.000 1.020 260 V CA -0.477 61.925 62.300 0.169 0.000 0.848 260 V CB 1.484 33.355 31.823 0.079 0.000 0.990 260 V HN 0.482 nan 8.190 nan 0.000 0.430 261 I N 7.337 127.982 120.570 0.126 0.000 2.439 261 I HA 0.428 4.599 4.170 0.002 0.000 0.285 261 I C -2.455 173.709 176.117 0.078 0.000 1.021 261 I CA -1.902 59.446 61.300 0.081 0.000 1.091 261 I CB 2.602 40.633 38.000 0.052 0.000 1.242 261 I HN 0.405 nan 8.210 nan 0.000 0.439 262 P HA 0.452 nan 4.420 nan 0.000 0.276 262 P C -1.099 176.153 177.300 -0.081 0.000 1.244 262 P CA -0.019 63.073 63.100 -0.012 0.000 0.801 262 P CB 1.232 32.900 31.700 -0.054 0.000 1.006 263 F N -2.332 117.374 119.950 -0.406 0.000 2.858 263 F HA 0.594 5.122 4.527 0.001 0.000 0.319 263 F C -1.843 173.793 175.800 -0.275 0.000 1.166 263 F CA -1.149 56.536 58.000 -0.525 0.000 0.899 263 F CB 0.753 39.564 39.000 -0.314 0.000 1.332 263 F HN 0.287 nan 8.300 nan 0.000 0.461 264 S N 0.412 115.935 115.700 -0.296 0.000 2.659 264 S HA 0.545 5.016 4.470 0.002 0.000 0.312 264 S C 0.632 175.233 174.600 0.000 0.000 1.114 264 S CA 0.033 58.085 58.200 -0.246 0.000 1.063 264 S CB 0.909 64.134 63.200 0.041 0.000 0.996 264 S HN 1.440 nan 8.310 nan 0.000 0.478 265 G N 3.726 112.477 108.800 -0.081 0.000 2.418 265 G HA2 -0.050 3.911 3.960 0.002 0.000 0.217 265 G HA3 -0.050 3.911 3.960 0.002 0.000 0.217 265 G C 1.541 176.512 174.900 0.119 0.000 1.158 265 G CA 0.934 46.144 45.100 0.184 0.000 0.771 265 G HN 1.013 nan 8.290 nan 0.000 0.545 266 A N 0.836 123.688 122.820 0.054 0.000 1.842 266 A HA -0.050 4.271 4.320 0.002 0.000 0.217 266 A C 2.389 180.010 177.584 0.062 0.000 1.206 266 A CA 1.952 54.019 52.037 0.050 0.000 0.630 266 A CB -0.888 18.132 19.000 0.034 0.000 0.839 266 A HN 0.539 nan 8.150 nan 0.000 0.447 267 L N -0.011 121.265 121.223 0.088 0.000 1.991 267 L HA -0.251 4.089 4.340 0.002 0.000 0.221 267 L C 2.289 179.214 176.870 0.092 0.000 1.079 267 L CA 2.773 57.678 54.840 0.109 0.000 0.778 267 L CB -0.916 41.269 42.059 0.211 0.000 0.893 267 L HN 0.487 nan 8.230 nan 0.000 0.437 268 E N -0.681 119.608 120.200 0.148 0.000 2.171 268 E HA -0.236 4.115 4.350 0.002 0.000 0.197 268 E C 2.173 178.814 176.600 0.069 0.000 0.997 268 E CA 1.425 57.907 56.400 0.136 0.000 0.810 268 E CB -0.461 29.359 29.700 0.200 0.000 0.738 268 E HN 0.433 nan 8.360 nan 0.000 0.467 269 L N 1.297 122.555 121.223 0.059 0.000 2.209 269 L HA -0.032 4.309 4.340 0.002 0.000 0.207 269 L C 1.941 178.802 176.870 -0.014 0.000 1.094 269 L CA 1.495 56.351 54.840 0.026 0.000 0.790 269 L CB -0.250 41.833 42.059 0.040 0.000 0.932 269 L HN -0.109 nan 8.230 nan 0.000 0.447 270 K N -0.570 119.805 120.400 -0.042 0.000 2.063 270 K HA -0.144 4.177 4.320 0.002 0.000 0.208 270 K C 2.027 178.549 176.600 -0.130 0.000 1.048 270 K CA 1.585 57.807 56.287 -0.109 0.000 0.928 270 K CB -0.318 32.065 32.500 -0.195 0.000 0.713 270 K HN 0.340 nan 8.250 nan 0.000 0.442 271 L N 1.168 122.325 121.223 -0.111 0.000 2.131 271 L HA -0.220 4.121 4.340 0.002 0.000 0.210 271 L C 2.515 179.360 176.870 -0.042 0.000 1.092 271 L CA 0.919 55.709 54.840 -0.082 0.000 0.759 271 L CB -0.392 41.656 42.059 -0.020 0.000 0.903 271 L HN 0.206 nan 8.230 nan 0.000 0.435 272 Q N 0.161 119.944 119.800 -0.028 0.000 2.124 272 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 272 Q C 1.992 177.976 176.000 -0.027 0.000 0.977 272 Q CA 1.475 57.265 55.803 -0.022 0.000 0.850 272 Q CB -0.164 28.563 28.738 -0.019 0.000 0.901 272 Q HN 0.623 nan 8.270 nan 0.000 0.429 273 E N 0.203 120.382 120.200 -0.036 0.000 2.076 273 E HA 0.024 4.375 4.350 0.002 0.000 0.190 273 E C 0.439 177.019 176.600 -0.033 0.000 0.979 273 E CA -0.104 56.276 56.400 -0.032 0.000 0.807 273 E CB 0.155 29.834 29.700 -0.035 0.000 0.761 273 E HN 0.164 nan 8.360 nan 0.000 0.454 274 L N 2.154 123.347 121.223 -0.051 0.000 2.461 274 L HA 0.019 4.359 4.340 0.002 0.000 0.272 274 L C 0.488 177.348 176.870 -0.017 0.000 1.197 274 L CA -0.487 54.328 54.840 -0.041 0.000 0.836 274 L CB 0.652 42.668 42.059 -0.071 0.000 1.105 274 L HN 0.104 nan 8.230 nan 0.000 0.477 275 S N 2.107 117.805 115.700 -0.003 0.000 2.549 275 S HA 0.169 4.639 4.470 0.002 0.000 0.283 275 S C 1.221 175.829 174.600 0.013 0.000 1.320 275 S CA -0.291 57.912 58.200 0.005 0.000 1.058 275 S CB 1.472 64.678 63.200 0.009 0.000 0.882 275 S HN 0.759 nan 8.310 nan 0.000 0.498 276 A N 2.289 125.117 122.820 0.013 0.000 2.023 276 A HA -0.260 4.061 4.320 0.002 0.000 0.223 276 A C 2.107 179.707 177.584 0.027 0.000 1.180 276 A CA 2.247 54.296 52.037 0.020 0.000 0.659 276 A CB -1.135 17.875 19.000 0.017 0.000 0.817 276 A HN 1.004 nan 8.150 nan 0.000 0.466 277 E N -0.858 119.357 120.200 0.025 0.000 2.006 277 E HA -0.163 4.188 4.350 0.002 0.000 0.192 277 E C 2.121 178.745 176.600 0.040 0.000 0.993 277 E CA 1.028 57.446 56.400 0.029 0.000 0.808 277 E CB -0.109 29.605 29.700 0.023 0.000 0.764 277 E HN 0.570 nan 8.360 nan 0.000 0.449 278 E N 0.557 120.782 120.200 0.041 0.000 2.058 278 E HA -0.248 4.103 4.350 0.002 0.000 0.194 278 E C 2.143 178.798 176.600 0.090 0.000 0.997 278 E CA 0.837 57.274 56.400 0.061 0.000 0.801 278 E CB -0.362 29.367 29.700 0.049 0.000 0.746 278 E HN 0.212 nan 8.360 nan 0.000 0.450 279 R N 0.651 121.188 120.500 0.061 0.000 2.162 279 R HA -0.255 4.086 4.340 0.002 0.000 0.245 279 R C 2.334 178.701 176.300 0.112 0.000 1.129 279 R CA 2.117 58.258 56.100 0.068 0.000 0.940 279 R CB -0.072 30.249 30.300 0.034 0.000 0.875 279 R HN 0.113 nan 8.270 nan 0.000 0.437 280 Q N 0.187 120.035 119.800 0.079 0.000 2.124 280 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 280 Q C 2.022 178.067 176.000 0.076 0.000 0.977 280 Q CA 1.303 57.148 55.803 0.071 0.000 0.850 280 Q CB -0.118 28.649 28.738 0.048 0.000 0.901 280 Q HN 0.322 nan 8.270 nan 0.000 0.429 281 K N -0.227 120.220 120.400 0.079 0.000 2.097 281 K HA -0.164 4.157 4.320 0.002 0.000 0.206 281 K C 2.025 178.670 176.600 0.074 0.000 1.049 281 K CA 0.902 57.228 56.287 0.064 0.000 0.933 281 K CB -0.408 32.130 32.500 0.063 0.000 0.717 281 K HN 0.281 nan 8.250 nan 0.000 0.442 282 Y N 1.278 121.582 120.300 0.006 0.000 2.163 282 Y HA -0.147 4.403 4.550 0.001 0.000 0.288 282 Y C 2.153 178.052 175.900 -0.001 0.000 1.136 282 Y CA 1.317 59.419 58.100 0.004 0.000 1.147 282 Y CB -0.173 38.292 38.460 0.010 0.000 0.987 282 Y HN -0.094 nan 8.280 nan 0.000 0.509 283 L N -0.216 121.111 121.223 0.174 0.000 2.156 283 L HA -0.163 4.178 4.340 0.002 0.000 0.208 283 L C 2.199 179.071 176.870 0.003 0.000 1.095 283 L CA 1.243 56.136 54.840 0.088 0.000 0.770 283 L CB -0.380 41.741 42.059 0.103 0.000 0.914 283 L HN 0.262 nan 8.230 nan 0.000 0.439 284 E N 0.017 120.218 120.200 0.003 0.000 2.001 284 E HA -0.241 4.110 4.350 0.002 0.000 0.195 284 E C 2.297 178.861 176.600 -0.060 0.000 1.002 284 E CA 1.147 57.536 56.400 -0.018 0.000 0.819 284 E CB -0.290 29.407 29.700 -0.005 0.000 0.769 284 E HN 0.457 nan 8.360 nan 0.000 0.454 285 A N 2.230 124.996 122.820 -0.090 0.000 1.873 285 A HA -0.230 4.091 4.320 0.002 0.000 0.219 285 A C 0.965 178.454 177.584 -0.157 0.000 1.269 285 A CA 1.666 53.622 52.037 -0.134 0.000 0.671 285 A CB -1.000 17.882 19.000 -0.197 0.000 0.842 285 A HN 0.285 nan 8.150 nan 0.000 0.460 286 N N -0.005 118.555 118.700 -0.234 0.000 2.430 286 N HA 0.274 5.015 4.740 0.002 0.000 0.265 286 N C -0.389 175.041 175.510 -0.133 0.000 1.100 286 N CA -0.074 52.854 53.050 -0.203 0.000 0.961 286 N CB 1.103 39.421 38.487 -0.283 0.000 1.075 286 N HN 0.490 nan 8.380 nan 0.000 0.478 287 M N 2.597 122.135 119.600 -0.103 0.000 3.596 287 M HA -0.000 4.481 4.480 0.002 0.000 0.212 287 M C -0.157 176.089 176.300 -0.089 0.000 1.519 287 M CA 0.453 55.708 55.300 -0.075 0.000 1.670 287 M CB -0.428 32.139 32.600 -0.055 0.000 1.113 287 M HN 0.446 nan 8.290 nan 0.000 0.565 288 T N 0.812 115.309 114.554 -0.096 0.000 2.804 288 T HA 0.637 4.988 4.350 0.002 0.000 0.290 288 T C -1.520 173.144 174.700 -0.061 0.000 1.099 288 T CA -0.494 61.516 62.100 -0.150 0.000 1.011 288 T CB 1.697 70.402 68.868 -0.272 0.000 1.291 288 T HN 0.561 nan 8.240 nan 0.000 0.523 289 Q N 0.397 120.166 119.800 -0.052 0.000 2.416 289 Q HA 0.572 4.913 4.340 0.002 0.000 0.281 289 Q C -1.100 175.016 176.000 0.193 0.000 1.067 289 Q CA -0.713 55.138 55.803 0.080 0.000 0.809 289 Q CB 2.066 30.869 28.738 0.108 0.000 1.418 289 Q HN 0.606 nan 8.270 nan 0.000 0.411 290 S N 0.040 115.850 115.700 0.184 0.000 2.560 290 S HA 0.300 4.771 4.470 0.002 0.000 0.284 290 S C 0.461 175.208 174.600 0.246 0.000 1.327 290 S CA 0.451 58.784 58.200 0.220 0.000 1.055 290 S CB 0.586 63.868 63.200 0.137 0.000 0.868 290 S HN 0.700 nan 8.310 nan 0.000 0.506 291 A N 5.138 128.110 122.820 0.254 0.000 2.238 291 A HA 0.247 4.568 4.320 0.002 0.000 0.210 291 A C 1.884 179.508 177.584 0.066 0.000 1.179 291 A CA -0.004 52.124 52.037 0.153 0.000 0.827 291 A CB -0.301 18.713 19.000 0.024 0.000 0.856 291 A HN 0.842 nan 8.150 nan 0.000 0.488 292 L N -0.142 121.120 121.223 0.065 0.000 2.017 292 L HA -0.111 4.230 4.340 0.002 0.000 0.208 292 L C -0.479 176.406 176.870 0.025 0.000 1.073 292 L CA 1.730 56.581 54.840 0.018 0.000 0.745 292 L CB -1.629 40.438 42.059 0.014 0.000 0.894 292 L HN 0.212 nan 8.230 nan 0.000 0.432 293 P HA -0.218 nan 4.420 nan 0.000 0.216 293 P C 1.433 178.764 177.300 0.052 0.000 1.150 293 P CA 1.431 64.551 63.100 0.034 0.000 0.843 293 P CB -0.032 31.691 31.700 0.040 0.000 0.787 294 K N -0.565 119.873 120.400 0.063 0.000 2.283 294 K HA -0.057 4.264 4.320 0.002 0.000 0.202 294 K C 1.817 178.468 176.600 0.084 0.000 1.048 294 K CA 0.885 57.217 56.287 0.075 0.000 0.948 294 K CB -0.330 32.218 32.500 0.080 0.000 0.742 294 K HN 0.115 nan 8.250 nan 0.000 0.458 295 I N 0.404 121.010 120.570 0.059 0.000 2.494 295 I HA -0.176 3.995 4.170 0.002 0.000 0.250 295 I C 1.983 178.244 176.117 0.239 0.000 1.112 295 I CA 0.504 61.846 61.300 0.070 0.000 1.438 295 I CB -0.029 37.898 38.000 -0.123 0.000 1.111 295 I HN 0.087 nan 8.210 nan 0.000 0.431 296 I N 1.046 121.721 120.570 0.175 0.000 2.163 296 I HA -0.327 3.844 4.170 0.002 0.000 0.243 296 I C 2.448 178.686 176.117 0.201 0.000 1.085 296 I CA 1.674 63.092 61.300 0.197 0.000 1.347 296 I CB -0.462 37.577 38.000 0.064 0.000 1.044 296 I HN 0.182 nan 8.210 nan 0.000 0.408 297 K N 0.931 121.414 120.400 0.139 0.000 2.057 297 K HA -0.127 4.193 4.320 0.002 0.000 0.207 297 K C 2.292 179.017 176.600 0.209 0.000 1.049 297 K CA 1.458 57.834 56.287 0.147 0.000 0.931 297 K CB -0.296 32.262 32.500 0.097 0.000 0.714 297 K HN 0.312 nan 8.250 nan 0.000 0.440 298 A N 1.360 124.307 122.820 0.212 0.000 1.940 298 A HA -0.127 4.194 4.320 0.002 0.000 0.219 298 A C 2.375 180.105 177.584 0.244 0.000 1.176 298 A CA 2.035 54.207 52.037 0.226 0.000 0.631 298 A CB -1.158 17.988 19.000 0.243 0.000 0.814 298 A HN 0.445 nan 8.150 nan 0.000 0.446 299 G N -1.425 107.554 108.800 0.298 0.000 2.434 299 G HA2 -0.158 3.803 3.960 0.002 0.000 0.214 299 G HA3 -0.158 3.803 3.960 0.002 0.000 0.214 299 G C 1.425 176.363 174.900 0.064 0.000 1.202 299 G CA 0.996 46.135 45.100 0.066 0.000 0.788 299 G HN 0.392 nan 8.290 nan 0.000 0.539 300 F N 2.337 122.293 119.950 0.011 0.000 2.065 300 F HA -0.137 4.391 4.527 0.002 0.000 0.298 300 F C 2.978 178.781 175.800 0.004 0.000 1.112 300 F CA 1.727 59.734 58.000 0.011 0.000 1.212 300 F CB -0.391 38.640 39.000 0.052 0.000 0.975 300 F HN 0.231 nan 8.300 nan 0.000 0.476 301 A N -0.262 122.679 122.820 0.203 0.000 1.940 301 A HA -0.130 4.191 4.320 0.002 0.000 0.219 301 A C 2.327 179.924 177.584 0.021 0.000 1.176 301 A CA 1.934 54.027 52.037 0.093 0.000 0.631 301 A CB -1.481 17.587 19.000 0.113 0.000 0.814 301 A HN 0.477 nan 8.150 nan 0.000 0.446 302 A N -0.544 122.292 122.820 0.027 0.000 1.968 302 A HA 0.111 4.432 4.320 0.002 0.000 0.217 302 A C 1.946 179.502 177.584 -0.046 0.000 1.169 302 A CA 1.094 53.138 52.037 0.011 0.000 0.638 302 A CB -0.469 18.545 19.000 0.023 0.000 0.812 302 A HN 0.453 nan 8.150 nan 0.000 0.446 303 L N -0.757 120.398 121.223 -0.113 0.000 2.633 303 L HA -0.115 4.226 4.340 0.002 0.000 0.235 303 L C 0.458 177.226 176.870 -0.172 0.000 1.163 303 L CA 0.377 55.119 54.840 -0.164 0.000 0.859 303 L CB -0.338 41.573 42.059 -0.247 0.000 0.973 303 L HN 0.458 nan 8.230 nan 0.000 0.451 304 Q N -0.752 118.965 119.800 -0.139 0.000 2.494 304 Q HA -0.195 4.146 4.340 0.002 0.000 0.266 304 Q C -0.243 175.643 176.000 -0.189 0.000 1.053 304 Q CA 0.974 56.704 55.803 -0.122 0.000 1.029 304 Q CB -2.191 26.497 28.738 -0.083 0.000 1.423 304 Q HN 0.467 nan 8.270 nan 0.000 0.516 305 L N 0.672 121.694 121.223 -0.335 0.000 2.399 305 L HA 0.502 4.843 4.340 0.002 0.000 0.265 305 L C 1.029 177.761 176.870 -0.231 0.000 1.089 305 L CA -0.135 54.430 54.840 -0.457 0.000 0.802 305 L CB 1.127 42.523 42.059 -1.104 0.000 1.180 305 L HN 0.255 nan 8.230 nan 0.000 0.454 306 E N 0.827 121.014 120.200 -0.020 0.000 2.415 306 E HA 0.461 4.812 4.350 0.002 0.000 0.271 306 E C -1.908 174.785 176.600 0.155 0.000 1.094 306 E CA -0.835 55.605 56.400 0.066 0.000 0.881 306 E CB 1.830 31.474 29.700 -0.092 0.000 1.581 306 E HN 0.424 nan 8.360 nan 0.000 0.460 307 Y N -0.984 119.382 120.300 0.110 0.000 2.655 307 Y HA 0.778 5.330 4.550 0.002 0.000 0.336 307 Y C -1.002 174.854 175.900 -0.073 0.000 1.154 307 Y CA -1.509 56.583 58.100 -0.012 0.000 1.055 307 Y CB 0.925 39.283 38.460 -0.171 0.000 1.295 307 Y HN 0.673 nan 8.280 nan 0.000 0.465 308 F N -0.532 119.464 119.950 0.076 0.000 2.654 308 F HA 0.918 5.446 4.527 0.002 0.000 0.334 308 F C -1.936 173.828 175.800 -0.061 0.000 1.078 308 F CA -2.029 55.942 58.000 -0.049 0.000 0.986 308 F CB 1.364 40.430 39.000 0.111 0.000 1.362 308 F HN 0.303 nan 8.300 nan 0.000 0.498 309 F N -0.265 120.010 119.950 0.542 0.000 2.538 309 F HA 0.665 5.193 4.527 0.002 0.000 0.325 309 F C -0.047 176.014 175.800 0.435 0.000 1.066 309 F CA -0.903 57.331 58.000 0.390 0.000 0.946 309 F CB 2.424 41.590 39.000 0.276 0.000 1.199 309 F HN 0.652 nan 8.300 nan 0.000 0.473 310 T N -0.104 114.816 114.554 0.609 0.000 2.892 310 T HA 0.827 5.178 4.350 0.002 0.000 0.311 310 T C -0.793 174.052 174.700 0.241 0.000 1.033 310 T CA -0.725 61.637 62.100 0.435 0.000 0.991 310 T CB 0.961 70.153 68.868 0.539 0.000 0.981 310 T HN 0.829 nan 8.240 nan 0.000 0.457 311 A N 2.564 125.415 122.820 0.052 0.000 2.318 311 A HA 1.042 5.363 4.320 0.002 0.000 0.324 311 A C 0.370 177.732 177.584 -0.369 0.000 1.170 311 A CA -0.501 51.353 52.037 -0.305 0.000 0.810 311 A CB 1.266 19.945 19.000 -0.535 0.000 1.198 311 A HN 1.468 nan 8.150 nan 0.000 0.484 312 G N 0.841 109.402 108.800 -0.400 0.000 2.600 312 G HA2 0.615 4.576 3.960 0.002 0.000 0.293 312 G HA3 0.615 4.576 3.960 0.002 0.000 0.293 312 G C -2.517 172.417 174.900 0.057 0.000 1.408 312 G CA -0.413 44.644 45.100 -0.071 0.000 0.782 312 G HN 0.300 nan 8.290 nan 0.000 0.482 313 P HA -0.034 nan 4.420 nan 0.000 0.221 313 P C 0.371 177.734 177.300 0.105 0.000 1.145 313 P CA 1.201 64.402 63.100 0.168 0.000 0.795 313 P CB 0.372 32.152 31.700 0.134 0.000 0.775 314 D N -0.559 119.898 120.400 0.095 0.000 2.262 314 D HA 0.024 4.665 4.640 0.002 0.000 0.212 314 D C 0.816 177.159 176.300 0.072 0.000 0.964 314 D CA 0.803 54.854 54.000 0.085 0.000 0.875 314 D CB 0.732 41.595 40.800 0.104 0.000 0.996 314 D HN 0.334 nan 8.370 nan 0.000 0.497 315 E N 0.222 120.461 120.200 0.066 0.000 2.352 315 E HA 0.371 4.722 4.350 0.002 0.000 0.280 315 E C -1.902 174.701 176.600 0.005 0.000 0.930 315 E CA -0.525 55.908 56.400 0.055 0.000 0.765 315 E CB 2.400 32.165 29.700 0.107 0.000 1.219 315 E HN -0.297 nan 8.360 nan 0.000 0.434 316 V N 3.477 123.371 119.914 -0.034 0.000 2.604 316 V HA 0.695 4.816 4.120 0.002 0.000 0.305 316 V C -0.395 175.740 176.094 0.068 0.000 1.043 316 V CA -0.684 61.569 62.300 -0.078 0.000 0.888 316 V CB 1.725 33.359 31.823 -0.315 0.000 0.995 316 V HN 0.693 nan 8.190 nan 0.000 0.429 317 R N 2.631 123.264 120.500 0.222 0.000 2.584 317 R HA 0.754 5.095 4.340 0.002 0.000 0.276 317 R C -0.958 175.445 176.300 0.172 0.000 1.046 317 R CA -0.343 55.848 56.100 0.153 0.000 0.906 317 R CB 1.915 32.145 30.300 -0.117 0.000 1.215 317 R HN 0.895 nan 8.270 nan 0.000 0.449 318 A N 3.307 126.077 122.820 -0.083 0.000 2.309 318 A HA 0.520 4.841 4.320 0.002 0.000 0.298 318 A C -1.573 175.691 177.584 -0.533 0.000 1.165 318 A CA -0.352 51.474 52.037 -0.352 0.000 0.821 318 A CB 0.292 18.813 19.000 -0.798 0.000 1.102 318 A HN 0.676 nan 8.150 nan 0.000 0.500 319 W N 1.763 122.745 121.300 -0.529 0.000 2.393 319 W HA 0.413 5.073 4.660 0.001 0.000 0.315 319 W C -0.062 176.291 176.519 -0.277 0.000 1.009 319 W CA -0.168 56.848 57.345 -0.548 0.000 1.313 319 W CB 1.757 30.496 29.460 -1.202 0.000 1.269 319 W HN 0.626 nan 8.180 nan 0.000 0.420 320 T N 5.308 119.950 114.554 0.147 0.000 2.870 320 T HA 0.471 4.822 4.350 0.002 0.000 0.300 320 T C 0.020 174.852 174.700 0.220 0.000 0.989 320 T CA 0.189 62.450 62.100 0.269 0.000 1.139 320 T CB 0.051 69.082 68.868 0.271 0.000 0.920 320 T HN 0.364 nan 8.240 nan 0.000 0.537 321 I N -0.437 120.251 120.570 0.196 0.000 3.191 321 I HA 0.709 4.879 4.170 0.002 0.000 0.313 321 I C -0.699 175.423 176.117 0.008 0.000 1.193 321 I CA -1.612 59.763 61.300 0.125 0.000 0.968 321 I CB 1.719 39.857 38.000 0.230 0.000 1.262 321 I HN 0.144 nan 8.210 nan 0.000 0.456 322 R N 2.081 122.551 120.500 -0.051 0.000 2.404 322 R HA 0.413 4.754 4.340 0.002 0.000 0.291 322 R C -0.687 175.577 176.300 -0.061 0.000 1.025 322 R CA -0.885 55.157 56.100 -0.097 0.000 0.991 322 R CB 1.081 31.288 30.300 -0.155 0.000 1.053 322 R HN 0.639 nan 8.270 nan 0.000 0.479 323 K N 0.506 120.868 120.400 -0.062 0.000 2.569 323 K HA -0.069 4.252 4.320 0.002 0.000 0.280 323 K C 0.977 177.548 176.600 -0.049 0.000 0.984 323 K CA 1.343 57.601 56.287 -0.049 0.000 1.064 323 K CB 0.069 32.543 32.500 -0.043 0.000 0.866 323 K HN 0.926 nan 8.250 nan 0.000 0.492 324 G N 2.198 110.967 108.800 -0.051 0.000 2.176 324 G HA2 -0.267 3.694 3.960 0.002 0.000 0.253 324 G HA3 -0.267 3.694 3.960 0.002 0.000 0.253 324 G C 0.246 175.118 174.900 -0.046 0.000 0.979 324 G CA 0.250 45.320 45.100 -0.051 0.000 0.641 324 G HN 0.589 nan 8.290 nan 0.000 0.530 325 T N 2.199 116.729 114.554 -0.039 0.000 2.888 325 T HA 0.410 4.761 4.350 0.002 0.000 0.301 325 T C 0.717 175.400 174.700 -0.028 0.000 1.001 325 T CA 0.461 62.548 62.100 -0.021 0.000 1.147 325 T CB 0.963 69.834 68.868 0.004 0.000 0.931 325 T HN 0.395 nan 8.240 nan 0.000 0.541 326 K N 1.554 121.951 120.400 -0.004 0.000 2.090 326 K HA 0.550 4.871 4.320 0.002 0.000 0.249 326 K C 1.546 178.179 176.600 0.054 0.000 0.995 326 K CA -0.712 55.585 56.287 0.017 0.000 0.914 326 K CB 0.843 33.372 32.500 0.047 0.000 1.057 326 K HN 0.541 nan 8.250 nan 0.000 0.462 327 A N 2.498 125.413 122.820 0.157 0.000 1.927 327 A HA -0.133 4.188 4.320 0.002 0.000 0.220 327 A C -0.800 176.777 177.584 -0.011 0.000 1.185 327 A CA 1.651 53.830 52.037 0.237 0.000 0.639 327 A CB -1.413 17.934 19.000 0.578 0.000 0.820 327 A HN 0.566 nan 8.150 nan 0.000 0.451 328 P HA -0.119 nan 4.420 nan 0.000 0.217 328 P C 1.242 178.447 177.300 -0.157 0.000 1.150 328 P CA 1.416 64.492 63.100 -0.040 0.000 0.832 328 P CB -0.078 31.752 31.700 0.217 0.000 0.787 329 Q N -0.398 119.367 119.800 -0.059 0.000 2.123 329 Q HA -0.014 4.327 4.340 0.002 0.000 0.199 329 Q C 2.288 178.233 176.000 -0.092 0.000 0.966 329 Q CA 1.608 57.385 55.803 -0.044 0.000 0.845 329 Q CB -1.244 27.506 28.738 0.019 0.000 0.907 329 Q HN 0.134 nan 8.270 nan 0.000 0.439 330 A N 1.135 123.884 122.820 -0.118 0.000 1.873 330 A HA -0.219 4.101 4.320 0.002 0.000 0.218 330 A C 2.307 179.646 177.584 -0.408 0.000 1.193 330 A CA 2.011 53.974 52.037 -0.123 0.000 0.629 330 A CB -1.195 17.708 19.000 -0.162 0.000 0.826 330 A HN 0.406 nan 8.150 nan 0.000 0.447 331 A N -0.731 121.495 122.820 -0.990 0.000 1.933 331 A HA 0.151 4.472 4.320 0.002 0.000 0.218 331 A C 2.426 179.740 177.584 -0.449 0.000 1.175 331 A CA 1.842 53.091 52.037 -1.313 0.000 0.628 331 A CB -1.433 16.555 19.000 -1.687 0.000 0.814 331 A HN 0.870 nan 8.150 nan 0.000 0.444 332 G N 0.171 108.799 108.800 -0.287 0.000 2.485 332 G HA2 -0.266 3.694 3.960 0.002 0.000 0.221 332 G HA3 -0.266 3.694 3.960 0.002 0.000 0.221 332 G C 1.462 176.254 174.900 -0.180 0.000 1.115 332 G CA 1.157 46.148 45.100 -0.182 0.000 0.751 332 G HN 0.429 nan 8.290 nan 0.000 0.567 333 K N 0.398 120.727 120.400 -0.117 0.000 2.173 333 K HA -0.064 4.257 4.320 0.002 0.000 0.207 333 K C 2.234 178.806 176.600 -0.047 0.000 1.046 333 K CA 0.815 57.111 56.287 0.015 0.000 0.929 333 K CB -0.402 32.224 32.500 0.209 0.000 0.720 333 K HN 0.469 nan 8.250 nan 0.000 0.453 334 I N -1.226 119.125 120.570 -0.366 0.000 2.585 334 I HA -0.069 4.102 4.170 0.002 0.000 0.254 334 I C 0.846 176.740 176.117 -0.372 0.000 1.129 334 I CA 0.462 61.529 61.300 -0.389 0.000 1.455 334 I CB 0.152 37.881 38.000 -0.453 0.000 1.111 334 I HN 0.176 nan 8.210 nan 0.000 0.433 335 H N 0.082 118.662 119.070 -0.817 0.000 3.140 335 H HA 0.053 4.610 4.556 0.002 0.000 0.336 335 H C 0.436 175.378 175.328 -0.644 0.000 1.142 335 H CA 0.281 55.861 56.048 -0.780 0.000 1.308 335 H CB 1.651 30.748 29.762 -1.107 0.000 1.970 335 H HN 0.047 nan 8.280 nan 0.000 0.521 336 T N 0.275 114.572 114.554 -0.428 0.000 2.867 336 T HA -0.124 4.227 4.350 0.002 0.000 0.268 336 T C 1.047 175.746 174.700 -0.002 0.000 1.057 336 T CA 1.457 63.443 62.100 -0.190 0.000 1.136 336 T CB 0.022 68.775 68.868 -0.193 0.000 0.874 336 T HN 0.397 nan 8.240 nan 0.000 0.466 337 D N 0.806 121.321 120.400 0.192 0.000 2.271 337 D HA -0.057 4.584 4.640 0.002 0.000 0.207 337 D C 1.286 177.747 176.300 0.268 0.000 0.983 337 D CA 0.646 54.778 54.000 0.221 0.000 0.878 337 D CB -0.414 40.510 40.800 0.206 0.000 0.920 337 D HN 0.395 nan 8.370 nan 0.000 0.479 338 F N 0.598 120.499 119.950 -0.081 0.000 2.456 338 F HA 0.043 4.571 4.527 0.001 0.000 0.298 338 F C 2.294 178.073 175.800 -0.035 0.000 1.104 338 F CA 0.111 58.040 58.000 -0.119 0.000 1.435 338 F CB -0.693 38.155 39.000 -0.254 0.000 1.078 338 F HN 0.055 nan 8.300 nan 0.000 0.546 339 E N 0.545 120.831 120.200 0.142 0.000 2.077 339 E HA -0.200 4.151 4.350 0.002 0.000 0.193 339 E C 2.017 178.714 176.600 0.161 0.000 0.989 339 E CA 1.417 57.872 56.400 0.092 0.000 0.800 339 E CB 0.082 29.811 29.700 0.049 0.000 0.746 339 E HN 0.283 nan 8.360 nan 0.000 0.452 340 K N -0.992 119.499 120.400 0.152 0.000 2.166 340 K HA 0.056 4.376 4.320 0.002 0.000 0.201 340 K C 1.754 178.466 176.600 0.186 0.000 1.052 340 K CA 0.751 57.124 56.287 0.143 0.000 0.969 340 K CB 0.268 32.825 32.500 0.097 0.000 0.761 340 K HN 0.120 nan 8.250 nan 0.000 0.459 341 G N 0.753 109.688 108.800 0.225 0.000 3.210 341 G HA2 -0.059 3.902 3.960 0.002 0.000 0.220 341 G HA3 -0.059 3.902 3.960 0.002 0.000 0.220 341 G C -0.386 174.742 174.900 0.379 0.000 1.200 341 G CA -0.187 45.050 45.100 0.227 0.000 0.834 341 G HN 0.086 nan 8.290 nan 0.000 0.524 342 F N 1.600 121.650 119.950 0.167 0.000 2.427 342 F HA 0.499 5.027 4.527 0.001 0.000 0.348 342 F C 0.891 176.690 175.800 -0.001 0.000 1.125 342 F CA -2.565 55.510 58.000 0.124 0.000 0.989 342 F CB 1.177 40.238 39.000 0.102 0.000 1.165 342 F HN 0.023 nan 8.300 nan 0.000 0.442 343 I N 4.153 124.442 120.570 -0.468 0.000 3.081 343 I HA 0.325 4.496 4.170 0.002 0.000 0.274 343 I C 0.010 175.711 176.117 -0.693 0.000 1.178 343 I CA 0.279 61.297 61.300 -0.470 0.000 1.460 343 I CB 0.138 38.007 38.000 -0.218 0.000 1.137 343 I HN 0.562 nan 8.210 nan 0.000 0.443 344 M N 0.542 119.614 119.600 -0.880 0.000 2.732 344 M HA 0.803 5.284 4.480 0.002 0.000 0.272 344 M C -1.984 174.129 176.300 -0.312 0.000 1.203 344 M CA -0.785 54.124 55.300 -0.652 0.000 0.841 344 M CB 1.904 34.316 32.600 -0.315 0.000 1.685 344 M HN -0.112 nan 8.290 nan 0.000 0.492 345 A N 1.176 123.955 122.820 -0.068 0.000 2.318 345 A HA 0.673 4.994 4.320 0.002 0.000 0.317 345 A C -1.058 176.406 177.584 -0.201 0.000 1.159 345 A CA -0.521 51.536 52.037 0.033 0.000 0.799 345 A CB 0.925 20.032 19.000 0.179 0.000 1.194 345 A HN 0.872 nan 8.150 nan 0.000 0.479 346 E N 1.630 121.703 120.200 -0.211 0.000 2.052 346 E HA 0.398 4.749 4.350 0.002 0.000 0.283 346 E C -0.942 175.362 176.600 -0.493 0.000 1.071 346 E CA -0.157 56.047 56.400 -0.326 0.000 0.851 346 E CB 1.114 30.769 29.700 -0.075 0.000 1.066 346 E HN 0.413 nan 8.360 nan 0.000 0.396 347 V N 4.998 124.574 119.914 -0.564 0.000 2.435 347 V HA 0.376 4.497 4.120 0.002 0.000 0.290 347 V C 0.052 175.905 176.094 -0.400 0.000 1.030 347 V CA -0.540 61.508 62.300 -0.419 0.000 0.881 347 V CB 1.430 33.031 31.823 -0.369 0.000 0.983 347 V HN 0.689 nan 8.190 nan 0.000 0.445 348 M N 4.824 124.307 119.600 -0.196 0.000 2.190 348 M HA 0.480 4.961 4.480 0.002 0.000 0.312 348 M C -0.503 175.844 176.300 0.078 0.000 0.990 348 M CA -0.880 54.406 55.300 -0.023 0.000 0.927 348 M CB 1.963 34.615 32.600 0.085 0.000 1.571 348 M HN 0.458 nan 8.290 nan 0.000 0.427 349 K N 1.757 122.218 120.400 0.101 0.000 2.326 349 K HA 0.003 4.324 4.320 0.002 0.000 0.275 349 K C 0.501 177.231 176.600 0.217 0.000 1.018 349 K CA 0.047 56.432 56.287 0.165 0.000 0.962 349 K CB 0.693 33.271 32.500 0.130 0.000 0.953 349 K HN 0.607 nan 8.250 nan 0.000 0.475 350 Y N 2.898 123.292 120.300 0.156 0.000 2.165 350 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 350 Y C 1.448 177.407 175.900 0.098 0.000 1.155 350 Y CA 2.100 60.291 58.100 0.151 0.000 1.164 350 Y CB 0.148 38.699 38.460 0.151 0.000 0.978 350 Y HN 0.695 nan 8.280 nan 0.000 0.513 351 E N 0.417 120.661 120.200 0.075 0.000 2.114 351 E HA -0.231 4.120 4.350 0.002 0.000 0.199 351 E C 1.725 178.249 176.600 -0.127 0.000 1.008 351 E CA 1.869 58.234 56.400 -0.059 0.000 0.810 351 E CB -0.373 29.356 29.700 0.049 0.000 0.739 351 E HN 0.566 nan 8.360 nan 0.000 0.456 352 D N -0.642 119.742 120.400 -0.026 0.000 2.137 352 D HA -0.081 4.560 4.640 0.002 0.000 0.202 352 D C 1.608 177.897 176.300 -0.018 0.000 0.970 352 D CA 0.490 54.486 54.000 -0.008 0.000 0.837 352 D CB -0.418 40.415 40.800 0.054 0.000 0.981 352 D HN 0.126 nan 8.370 nan 0.000 0.475 353 F N 1.894 121.760 119.950 -0.140 0.000 2.161 353 F HA -0.153 4.374 4.527 0.001 0.000 0.300 353 F C 2.069 177.722 175.800 -0.245 0.000 1.089 353 F CA 1.404 59.311 58.000 -0.155 0.000 1.282 353 F CB 0.061 38.989 39.000 -0.120 0.000 1.010 353 F HN -0.201 nan 8.300 nan 0.000 0.485 354 K N 0.251 120.347 120.400 -0.507 0.000 1.984 354 K HA -0.209 4.112 4.320 0.002 0.000 0.209 354 K C 2.255 178.615 176.600 -0.401 0.000 1.046 354 K CA 1.638 57.514 56.287 -0.686 0.000 0.934 354 K CB -0.400 31.518 32.500 -0.970 0.000 0.717 354 K HN 0.392 nan 8.250 nan 0.000 0.438 355 E N 0.414 120.442 120.200 -0.287 0.000 2.000 355 E HA -0.222 4.129 4.350 0.002 0.000 0.199 355 E C 1.815 178.326 176.600 -0.148 0.000 1.011 355 E CA 1.492 57.789 56.400 -0.172 0.000 0.836 355 E CB 0.043 29.674 29.700 -0.114 0.000 0.778 355 E HN 0.245 nan 8.360 nan 0.000 0.462 356 E N -0.862 119.260 120.200 -0.130 0.000 2.219 356 E HA -0.184 4.167 4.350 0.002 0.000 0.198 356 E C 1.551 178.065 176.600 -0.143 0.000 0.998 356 E CA 1.115 57.454 56.400 -0.102 0.000 0.818 356 E CB -0.222 29.443 29.700 -0.057 0.000 0.741 356 E HN 0.621 nan 8.360 nan 0.000 0.477 357 G N 0.830 109.473 108.800 -0.261 0.000 2.199 357 G HA2 -0.301 3.660 3.960 0.002 0.000 0.254 357 G HA3 -0.301 3.660 3.960 0.002 0.000 0.254 357 G C 0.370 175.067 174.900 -0.338 0.000 0.982 357 G CA 0.833 45.765 45.100 -0.279 0.000 0.632 357 G HN 0.693 nan 8.290 nan 0.000 0.529 358 S N -1.813 113.703 115.700 -0.306 0.000 2.595 358 S HA 0.612 5.083 4.470 0.002 0.000 0.270 358 S C 0.319 174.978 174.600 0.098 0.000 1.145 358 S CA 0.512 58.635 58.200 -0.129 0.000 0.825 358 S CB 1.446 64.677 63.200 0.052 0.000 1.107 358 S HN 0.419 nan 8.310 nan 0.000 0.461 359 E N 1.191 121.557 120.200 0.277 0.000 2.049 359 E HA -0.241 4.110 4.350 0.002 0.000 0.198 359 E C 1.353 177.963 176.600 0.016 0.000 1.007 359 E CA 2.224 58.730 56.400 0.177 0.000 0.809 359 E CB -0.260 29.501 29.700 0.101 0.000 0.749 359 E HN 0.608 nan 8.360 nan 0.000 0.450 360 N N 0.194 118.891 118.700 -0.004 0.000 2.149 360 N HA -0.167 4.574 4.740 0.002 0.000 0.188 360 N C 1.538 177.035 175.510 -0.022 0.000 1.019 360 N CA 1.305 54.330 53.050 -0.043 0.000 0.857 360 N CB -0.531 37.936 38.487 -0.033 0.000 0.997 360 N HN 0.291 nan 8.380 nan 0.000 0.426 361 A N 0.660 123.478 122.820 -0.004 0.000 1.877 361 A HA -0.080 4.241 4.320 0.002 0.000 0.216 361 A C 2.525 180.114 177.584 0.010 0.000 1.186 361 A CA 1.315 53.346 52.037 -0.009 0.000 0.620 361 A CB -0.851 18.133 19.000 -0.027 0.000 0.822 361 A HN 0.095 nan 8.150 nan 0.000 0.443 362 V N 0.233 120.175 119.914 0.046 0.000 2.255 362 V HA -0.324 3.797 4.120 0.002 0.000 0.247 362 V C 2.504 178.650 176.094 0.086 0.000 1.051 362 V CA 2.521 64.878 62.300 0.095 0.000 1.018 362 V CB -0.733 31.215 31.823 0.208 0.000 0.641 362 V HN 0.573 nan 8.190 nan 0.000 0.445 363 K N 0.266 120.682 120.400 0.027 0.000 1.991 363 K HA -0.195 4.126 4.320 0.002 0.000 0.212 363 K C 2.295 178.896 176.600 0.001 0.000 1.049 363 K CA 1.675 57.953 56.287 -0.015 0.000 0.932 363 K CB -0.598 31.800 32.500 -0.169 0.000 0.717 363 K HN 0.460 nan 8.250 nan 0.000 0.441 364 A N 1.203 124.015 122.820 -0.014 0.000 2.032 364 A HA -0.159 4.162 4.320 0.002 0.000 0.221 364 A C 2.117 179.703 177.584 0.002 0.000 1.165 364 A CA 1.978 54.009 52.037 -0.010 0.000 0.645 364 A CB -0.568 18.423 19.000 -0.015 0.000 0.807 364 A HN 0.389 nan 8.150 nan 0.000 0.453 365 A N -2.016 120.811 122.820 0.012 0.000 2.307 365 A HA 0.448 4.769 4.320 0.002 0.000 0.218 365 A C 1.641 179.239 177.584 0.023 0.000 1.228 365 A CA 1.020 53.066 52.037 0.014 0.000 0.857 365 A CB -0.857 18.150 19.000 0.013 0.000 0.897 365 A HN 1.893 nan 8.150 nan 0.000 0.495 366 G N -0.303 108.516 108.800 0.033 0.000 2.147 366 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 366 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 366 G C 0.586 175.515 174.900 0.049 0.000 1.005 366 G CA 0.793 45.915 45.100 0.037 0.000 0.713 366 G HN 0.535 nan 8.290 nan 0.000 0.515 367 K N -1.095 119.349 120.400 0.074 0.000 2.374 367 K HA 0.255 4.576 4.320 0.002 0.000 0.202 367 K C 0.337 177.000 176.600 0.104 0.000 1.040 367 K CA -0.479 55.852 56.287 0.072 0.000 1.085 367 K CB 0.547 33.087 32.500 0.066 0.000 0.873 367 K HN 0.338 nan 8.250 nan 0.000 0.539 368 Y N 2.908 123.205 120.300 -0.006 0.000 2.632 368 Y HA 0.150 4.701 4.550 0.002 0.000 0.336 368 Y C -0.386 175.491 175.900 -0.039 0.000 1.237 368 Y CA -0.748 57.343 58.100 -0.014 0.000 1.595 368 Y CB -0.189 38.264 38.460 -0.011 0.000 1.508 368 Y HN -0.155 nan 8.280 nan 0.000 0.480 369 R N 2.868 123.245 120.500 -0.205 0.000 2.594 369 R HA 0.199 4.540 4.340 0.002 0.000 0.272 369 R C -0.471 175.652 176.300 -0.295 0.000 1.074 369 R CA -0.136 55.845 56.100 -0.198 0.000 1.105 369 R CB 0.555 30.747 30.300 -0.179 0.000 1.008 369 R HN 0.574 nan 8.270 nan 0.000 0.472 370 Q N 2.525 122.199 119.800 -0.209 0.000 2.454 370 Q HA 0.162 4.503 4.340 0.002 0.000 0.255 370 Q C -0.835 175.034 176.000 -0.218 0.000 1.034 370 Q CA -0.583 55.097 55.803 -0.205 0.000 0.736 370 Q CB 1.995 30.666 28.738 -0.111 0.000 1.210 370 Q HN 0.315 nan 8.270 nan 0.000 0.500 371 Q N 0.842 120.460 119.800 -0.302 0.000 2.222 371 Q HA 0.499 4.840 4.340 0.002 0.000 0.252 371 Q C 0.306 176.195 176.000 -0.185 0.000 0.926 371 Q CA -0.319 55.299 55.803 -0.308 0.000 0.899 371 Q CB 1.864 30.188 28.738 -0.689 0.000 1.250 371 Q HN 0.667 nan 8.270 nan 0.000 0.441 372 G N 0.534 109.270 108.800 -0.107 0.000 2.525 372 G HA2 0.165 4.126 3.960 0.002 0.000 0.287 372 G HA3 0.165 4.126 3.960 0.002 0.000 0.287 372 G C 0.534 175.426 174.900 -0.013 0.000 1.350 372 G CA -0.479 44.557 45.100 -0.107 0.000 1.039 372 G HN 0.561 nan 8.290 nan 0.000 0.513 373 R N -0.775 119.699 120.500 -0.043 0.000 2.285 373 R HA -0.052 4.289 4.340 0.002 0.000 0.213 373 R C 1.165 177.546 176.300 0.134 0.000 1.068 373 R CA 0.849 56.989 56.100 0.067 0.000 1.004 373 R CB 0.055 30.367 30.300 0.022 0.000 0.873 373 R HN 0.427 nan 8.270 nan 0.000 0.467 374 N N -0.170 118.596 118.700 0.109 0.000 2.235 374 N HA -0.070 4.671 4.740 0.002 0.000 0.209 374 N C -1.099 174.488 175.510 0.129 0.000 1.122 374 N CA -0.236 52.873 53.050 0.099 0.000 0.845 374 N CB 0.263 38.788 38.487 0.063 0.000 1.004 374 N HN 0.109 nan 8.380 nan 0.000 0.499 375 Y N 0.902 121.226 120.300 0.041 0.000 2.350 375 Y HA 0.406 4.957 4.550 0.002 0.000 0.340 375 Y C -0.228 175.692 175.900 0.034 0.000 1.006 375 Y CA -0.876 57.242 58.100 0.029 0.000 1.166 375 Y CB 0.376 38.848 38.460 0.021 0.000 1.168 375 Y HN -0.054 nan 8.280 nan 0.000 0.502 376 I N 7.699 127.963 120.570 -0.509 0.000 2.421 376 I HA 0.052 4.223 4.170 0.002 0.000 0.291 376 I C -0.111 175.488 176.117 -0.862 0.000 1.089 376 I CA -0.244 60.773 61.300 -0.473 0.000 1.354 376 I CB 0.125 37.946 38.000 -0.299 0.000 1.413 376 I HN 0.385 nan 8.210 nan 0.000 0.513 377 V N 6.514 126.145 119.914 -0.471 0.000 2.928 377 V HA -0.077 4.044 4.120 0.002 0.000 0.307 377 V C 0.510 176.490 176.094 -0.190 0.000 1.105 377 V CA 0.349 62.491 62.300 -0.263 0.000 1.223 377 V CB 0.344 32.124 31.823 -0.071 0.000 0.930 377 V HN 0.707 nan 8.190 nan 0.000 0.499 378 E N 1.386 121.559 120.200 -0.045 0.000 2.244 378 E HA 0.350 4.701 4.350 0.002 0.000 0.266 378 E C -0.784 175.855 176.600 0.065 0.000 0.914 378 E CA -0.773 55.629 56.400 0.003 0.000 0.794 378 E CB 1.630 31.354 29.700 0.041 0.000 1.210 378 E HN 0.839 nan 8.360 nan 0.000 0.414 379 D N 0.663 121.080 120.400 0.029 0.000 2.425 379 D HA 0.252 4.893 4.640 0.002 0.000 0.247 379 D C 0.881 177.212 176.300 0.052 0.000 1.147 379 D CA 1.426 55.419 54.000 -0.011 0.000 0.879 379 D CB 0.423 41.171 40.800 -0.087 0.000 1.179 379 D HN 0.547 nan 8.370 nan 0.000 0.456 380 G N 3.111 111.952 108.800 0.067 0.000 2.195 380 G HA2 -0.255 3.706 3.960 0.002 0.000 0.246 380 G HA3 -0.255 3.706 3.960 0.002 0.000 0.246 380 G C -0.002 175.165 174.900 0.445 0.000 0.984 380 G CA 0.049 45.340 45.100 0.317 0.000 0.633 380 G HN 0.655 nan 8.290 nan 0.000 0.525 381 D N 0.854 121.440 120.400 0.310 0.000 2.458 381 D HA 0.356 4.997 4.640 0.002 0.000 0.243 381 D C 1.064 177.583 176.300 0.365 0.000 1.146 381 D CA 0.451 54.617 54.000 0.278 0.000 0.877 381 D CB 0.551 41.467 40.800 0.195 0.000 1.176 381 D HN 0.425 nan 8.370 nan 0.000 0.461 382 I N 3.402 124.141 120.570 0.281 0.000 2.321 382 I HA 0.351 4.522 4.170 0.002 0.000 0.291 382 I C 0.141 176.301 176.117 0.071 0.000 0.998 382 I CA -0.540 60.912 61.300 0.254 0.000 1.227 382 I CB 0.821 38.904 38.000 0.138 0.000 1.368 382 I HN 0.056 nan 8.210 nan 0.000 0.466 383 I N 6.105 126.699 120.570 0.039 0.000 2.466 383 I HA 0.319 4.490 4.170 0.002 0.000 0.289 383 I C -0.999 175.002 176.117 -0.193 0.000 1.026 383 I CA -0.542 60.606 61.300 -0.253 0.000 1.078 383 I CB 2.434 40.015 38.000 -0.698 0.000 1.249 383 I HN 0.399 nan 8.210 nan 0.000 0.429 384 F N 6.671 126.454 119.950 -0.280 0.000 2.388 384 F HA 0.522 5.050 4.527 0.002 0.000 0.358 384 F C -0.697 174.949 175.800 -0.257 0.000 1.122 384 F CA -0.478 57.425 58.000 -0.163 0.000 1.056 384 F CB 0.660 39.665 39.000 0.009 0.000 1.155 384 F HN 0.147 nan 8.300 nan 0.000 0.461 385 F N 5.657 125.317 119.950 -0.484 0.000 2.410 385 F HA 0.436 4.964 4.527 0.001 0.000 0.348 385 F C 0.175 175.451 175.800 -0.874 0.000 1.106 385 F CA -0.436 57.277 58.000 -0.478 0.000 1.163 385 F CB 0.820 39.521 39.000 -0.498 0.000 1.129 385 F HN 0.213 nan 8.300 nan 0.000 0.516 386 K N 3.874 123.931 120.400 -0.572 0.000 2.259 386 K HA 0.650 4.971 4.320 0.002 0.000 0.249 386 K C -1.303 174.655 176.600 -1.071 0.000 0.942 386 K CA -0.673 55.157 56.287 -0.762 0.000 0.816 386 K CB 2.389 34.756 32.500 -0.221 0.000 1.155 386 K HN 0.392 nan 8.250 nan 0.000 0.428 387 F N 0.103 120.026 119.950 -0.045 0.000 2.613 387 F HA 0.346 4.874 4.527 0.002 0.000 0.314 387 F C 0.657 176.432 175.800 -0.040 0.000 1.075 387 F CA -0.996 56.962 58.000 -0.070 0.000 0.945 387 F CB 0.946 39.840 39.000 -0.176 0.000 1.310 387 F HN 0.718 nan 8.300 nan 0.000 0.467 388 N N 0.000 118.791 118.700 0.151 0.000 1.763 388 N HA 0.000 4.741 4.740 0.002 0.000 0.220 388 N CA 0.000 53.103 53.050 0.088 0.000 0.885 388 N CB 0.000 38.545 38.487 0.097 0.000 1.341 388 N HN 0.000 nan 8.380 nan 0.000 0.667