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 2ciw_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPGSGIGYPY DNNTLPYVAP GPTDSRAPCP ALNALANHGY IPHDGRAISR DATA SEQUENCE ETLQNAFLNH MGIANSVIEL ALTNAFVVcE YVTGSDcGDS LVNLTLLAEP DATA SEQUENCE HAFEHDHSFS RKDYKQGVAN SNDFIDNRNF DAETFQTSLD VVAGKTHFDY DATA SEQUENCE ADMNEIRLQR ESLSNELDFP GWFTESKPIQ NVESGFIFAL VSDFNLPDND DATA SEQUENCE ENPLVRIDWW KYWFTNESFP YHLGWHPPSP AREIEFVTSA SSAVLAASVT DATA SEQUENCE STPSSLPSGA IGPGAEAVPL SFASTMTPFL LATNAPYYAQ DPTLGPND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.647 176.600 0.079 0.000 1.382 1 E CA 0.000 56.455 56.400 0.091 0.000 0.976 1 E CB 0.000 29.741 29.700 0.069 0.000 0.812 2 P HA -0.143 nan 4.420 nan 0.000 0.216 2 P C 1.178 178.501 177.300 0.038 0.000 1.150 2 P CA 1.572 64.713 63.100 0.068 0.000 0.837 2 P CB 0.189 31.930 31.700 0.068 0.000 0.786 3 G N 0.021 108.837 108.800 0.026 0.000 2.744 3 G HA2 -0.141 3.829 3.960 0.017 0.000 0.211 3 G HA3 -0.141 3.829 3.960 0.017 0.000 0.211 3 G C 1.631 176.529 174.900 -0.004 0.000 1.143 3 G CA 0.807 45.909 45.100 0.003 0.000 0.788 3 G HN 0.431 nan 8.290 nan 0.000 0.534 4 S N -0.162 115.546 115.700 0.013 0.000 2.423 4 S HA 0.200 4.680 4.470 0.017 0.000 0.231 4 S C 2.180 176.775 174.600 -0.009 0.000 1.014 4 S CA 1.210 59.418 58.200 0.014 0.000 0.965 4 S CB -0.457 62.768 63.200 0.041 0.000 0.785 4 S HN 1.442 nan 8.310 nan 0.000 0.495 5 G N 1.256 110.043 108.800 -0.021 0.000 2.175 5 G HA2 -0.301 3.669 3.960 0.017 0.000 0.265 5 G HA3 -0.301 3.669 3.960 0.017 0.000 0.265 5 G C 0.620 175.517 174.900 -0.006 0.000 0.979 5 G CA 0.549 45.630 45.100 -0.032 0.000 0.663 5 G HN 0.594 nan 8.290 nan 0.000 0.533 6 I N 0.671 121.212 120.570 -0.049 0.000 2.264 6 I HA -0.095 4.085 4.170 0.017 0.000 0.248 6 I C 2.803 178.724 176.117 -0.326 0.000 1.111 6 I CA 1.737 62.958 61.300 -0.132 0.000 1.382 6 I CB -0.251 37.664 38.000 -0.141 0.000 1.060 6 I HN 0.300 nan 8.210 nan 0.000 0.418 7 G N -0.808 107.795 108.800 -0.329 0.000 2.712 7 G HA2 -0.182 3.788 3.960 0.017 0.000 0.212 7 G HA3 -0.182 3.788 3.960 0.017 0.000 0.212 7 G C 0.525 175.458 174.900 0.054 0.000 1.142 7 G CA -0.197 44.759 45.100 -0.241 0.000 0.789 7 G HN 0.283 nan 8.290 nan 0.000 0.535 8 Y N 2.272 122.525 120.300 -0.078 0.000 2.411 8 Y HA 0.327 4.887 4.550 0.017 0.000 0.333 8 Y C -1.294 174.511 175.900 -0.158 0.000 1.186 8 Y CA -1.856 56.179 58.100 -0.109 0.000 1.381 8 Y CB 1.557 39.961 38.460 -0.095 0.000 1.273 8 Y HN -0.042 nan 8.280 nan 0.000 0.546 9 P HA 0.066 nan 4.420 nan 0.000 0.263 9 P C -0.240 176.562 177.300 -0.830 0.000 1.448 9 P CA 0.539 62.905 63.100 -1.223 0.000 0.983 9 P CB -0.019 30.826 31.700 -1.424 0.000 1.481 10 Y N -0.013 120.067 120.300 -0.366 0.000 2.347 10 Y HA 0.155 4.714 4.550 0.015 0.000 0.294 10 Y C 1.004 176.763 175.900 -0.235 0.000 1.117 10 Y CA 0.631 58.531 58.100 -0.333 0.000 1.184 10 Y CB 0.103 38.326 38.460 -0.396 0.000 1.047 10 Y HN -0.025 nan 8.280 nan 0.000 0.546 11 D N -0.644 119.751 120.400 -0.008 0.000 2.473 11 D HA 0.178 4.828 4.640 0.017 0.000 0.253 11 D C -0.637 175.670 176.300 0.013 0.000 1.233 11 D CA -0.220 53.768 54.000 -0.020 0.000 0.908 11 D CB 0.386 41.219 40.800 0.055 0.000 1.170 11 D HN -0.054 nan 8.370 nan 0.000 0.558 12 N N 2.703 121.400 118.700 -0.005 0.000 2.268 12 N HA 0.058 4.808 4.740 0.017 0.000 0.204 12 N C -0.187 175.366 175.510 0.072 0.000 1.124 12 N CA 0.109 53.193 53.050 0.057 0.000 0.838 12 N CB 0.055 38.566 38.487 0.039 0.000 0.994 12 N HN 0.502 nan 8.380 nan 0.000 0.489 13 N N 0.525 119.283 118.700 0.096 0.000 2.651 13 N HA 0.001 4.751 4.740 0.017 0.000 0.277 13 N C -0.868 174.793 175.510 0.251 0.000 1.787 13 N CA -0.019 53.120 53.050 0.148 0.000 0.818 13 N CB 0.514 39.078 38.487 0.127 0.000 1.316 13 N HN -0.008 nan 8.380 nan 0.000 0.503 14 T N -0.834 113.847 114.554 0.212 0.000 2.849 14 T HA 0.548 4.908 4.350 0.017 0.000 0.284 14 T C 0.205 175.068 174.700 0.272 0.000 1.004 14 T CA -0.348 61.924 62.100 0.286 0.000 1.021 14 T CB 1.671 70.663 68.868 0.207 0.000 1.013 14 T HN 0.112 nan 8.240 nan 0.000 0.527 15 L N 1.785 123.195 121.223 0.312 0.000 2.354 15 L HA 0.555 4.905 4.340 0.017 0.000 0.264 15 L C -2.271 174.724 176.870 0.209 0.000 1.008 15 L CA -2.856 52.078 54.840 0.157 0.000 0.819 15 L CB 2.738 44.799 42.059 0.004 0.000 1.339 15 L HN 0.540 nan 8.230 nan 0.000 0.420 16 P HA -0.014 nan 4.420 nan 0.000 0.274 16 P C -1.173 176.072 177.300 -0.093 0.000 1.237 16 P CA -0.204 62.963 63.100 0.112 0.000 0.793 16 P CB 0.504 32.242 31.700 0.062 0.000 0.977 17 Y N 2.241 122.339 120.300 -0.338 0.000 2.526 17 Y HA 0.253 4.813 4.550 0.017 0.000 0.330 17 Y C -0.646 175.094 175.900 -0.267 0.000 1.156 17 Y CA 0.452 58.209 58.100 -0.572 0.000 1.419 17 Y CB 0.331 38.581 38.460 -0.350 0.000 1.250 17 Y HN 0.064 nan 8.280 nan 0.000 0.540 18 V N 6.641 126.042 119.914 -0.855 0.000 2.525 18 V HA 0.584 4.714 4.120 0.017 0.000 0.299 18 V C -0.105 175.418 176.094 -0.951 0.000 1.034 18 V CA -0.952 60.942 62.300 -0.677 0.000 0.863 18 V CB 1.126 32.660 31.823 -0.480 0.000 0.999 18 V HN 1.060 nan 8.190 nan 0.000 0.423 19 A N 7.547 129.915 122.820 -0.753 0.000 2.483 19 A HA 0.570 4.900 4.320 0.017 0.000 0.238 19 A C -2.082 175.214 177.584 -0.481 0.000 1.070 19 A CA -0.791 50.887 52.037 -0.598 0.000 0.770 19 A CB -0.159 18.546 19.000 -0.492 0.000 1.008 19 A HN 0.629 nan 8.150 nan 0.000 0.497 20 P HA 0.238 nan 4.420 nan 0.000 0.271 20 P C 0.313 177.440 177.300 -0.287 0.000 1.216 20 P CA 0.302 63.260 63.100 -0.238 0.000 0.776 20 P CB 0.914 32.551 31.700 -0.104 0.000 0.881 21 G N 3.082 111.758 108.800 -0.207 0.000 2.522 21 G HA2 0.354 4.324 3.960 0.017 0.000 0.304 21 G HA3 0.354 4.324 3.960 0.017 0.000 0.304 21 G C -1.526 173.326 174.900 -0.081 0.000 1.210 21 G CA -1.401 43.597 45.100 -0.170 0.000 0.960 21 G HN 0.298 nan 8.290 nan 0.000 0.497 22 P HA -0.076 nan 4.420 nan 0.000 0.226 22 P C 1.498 178.793 177.300 -0.009 0.000 1.153 22 P CA 1.596 64.692 63.100 -0.006 0.000 0.777 22 P CB 0.140 31.840 31.700 0.001 0.000 0.794 23 T N -5.087 109.453 114.554 -0.024 0.000 3.086 23 T HA 0.081 4.441 4.350 0.017 0.000 0.250 23 T C 0.526 175.215 174.700 -0.019 0.000 1.074 23 T CA -0.297 61.792 62.100 -0.018 0.000 0.988 23 T CB -0.475 68.380 68.868 -0.022 0.000 0.988 23 T HN -0.104 nan 8.240 nan 0.000 0.530 24 D N 2.471 122.855 120.400 -0.027 0.000 2.341 24 D HA 0.278 4.928 4.640 0.017 0.000 0.245 24 D C -0.288 176.008 176.300 -0.007 0.000 1.106 24 D CA 0.144 54.131 54.000 -0.022 0.000 0.905 24 D CB 1.574 42.350 40.800 -0.040 0.000 1.202 24 D HN 0.254 nan 8.370 nan 0.000 0.426 25 S N 1.563 117.260 115.700 -0.004 0.000 2.457 25 S HA 0.411 4.891 4.470 0.017 0.000 0.289 25 S C -0.320 174.281 174.600 0.002 0.000 1.163 25 S CA -0.735 57.466 58.200 0.001 0.000 1.078 25 S CB 0.453 63.652 63.200 -0.003 0.000 0.987 25 S HN 0.220 nan 8.310 nan 0.000 0.482 26 R N 1.767 122.274 120.500 0.011 0.000 2.888 26 R HA 0.758 5.108 4.340 0.017 0.000 0.266 26 R C -0.299 176.004 176.300 0.005 0.000 1.020 26 R CA -0.742 55.366 56.100 0.014 0.000 0.963 26 R CB 1.487 31.808 30.300 0.035 0.000 1.197 26 R HN 0.685 nan 8.270 nan 0.000 0.481 27 A N 1.544 124.363 122.820 -0.003 0.000 2.261 27 A HA 0.595 4.925 4.320 0.017 0.000 0.323 27 A C -1.914 175.646 177.584 -0.041 0.000 1.107 27 A CA -1.294 50.728 52.037 -0.024 0.000 0.883 27 A CB 0.580 19.566 19.000 -0.023 0.000 1.251 27 A HN 0.482 nan 8.150 nan 0.000 0.502 28 P HA 0.096 nan 4.420 nan 0.000 0.253 28 P C 0.007 177.235 177.300 -0.120 0.000 1.260 28 P CA 0.309 63.352 63.100 -0.096 0.000 0.800 28 P CB -0.357 31.277 31.700 -0.110 0.000 1.162 29 C N 3.011 122.256 119.300 -0.092 0.000 2.281 29 C HA 0.465 4.935 4.460 0.017 0.000 0.325 29 C C -1.037 173.910 174.990 -0.072 0.000 1.282 29 C CA -2.587 56.396 59.018 -0.058 0.000 1.640 29 C CB 1.099 28.852 27.740 0.021 0.000 2.288 29 C HN 0.110 nan 8.230 nan 0.000 0.507 30 P HA -0.050 nan 4.420 nan 0.000 0.221 30 P C 1.220 178.656 177.300 0.226 0.000 1.150 30 P CA 1.835 64.760 63.100 -0.291 0.000 0.800 30 P CB 0.151 31.154 31.700 -1.163 0.000 0.787 31 A N 0.481 123.567 122.820 0.443 0.000 1.854 31 A HA -0.071 4.259 4.320 0.017 0.000 0.214 31 A C 2.416 180.164 177.584 0.273 0.000 1.192 31 A CA 1.082 53.447 52.037 0.547 0.000 0.611 31 A CB -1.537 17.860 19.000 0.662 0.000 0.832 31 A HN 0.088 nan 8.150 nan 0.000 0.442 32 L N 0.032 121.394 121.223 0.232 0.000 2.079 32 L HA -0.236 4.114 4.340 0.017 0.000 0.210 32 L C 2.262 179.169 176.870 0.063 0.000 1.081 32 L CA 1.329 56.240 54.840 0.119 0.000 0.752 32 L CB -0.707 41.427 42.059 0.125 0.000 0.896 32 L HN 0.368 nan 8.230 nan 0.000 0.433 33 N N 0.223 118.960 118.700 0.062 0.000 2.142 33 N HA -0.125 4.625 4.740 0.017 0.000 0.186 33 N C 1.898 177.427 175.510 0.031 0.000 1.023 33 N CA 1.490 54.559 53.050 0.032 0.000 0.852 33 N CB -0.344 38.156 38.487 0.021 0.000 0.998 33 N HN 0.314 nan 8.380 nan 0.000 0.424 34 A N 1.261 124.112 122.820 0.051 0.000 1.902 34 A HA -0.051 4.279 4.320 0.017 0.000 0.217 34 A C 2.356 179.998 177.584 0.096 0.000 1.181 34 A CA 0.915 52.937 52.037 -0.025 0.000 0.623 34 A CB -0.774 18.037 19.000 -0.315 0.000 0.818 34 A HN 0.209 nan 8.150 nan 0.000 0.443 35 L N -0.806 120.498 121.223 0.135 0.000 2.042 35 L HA -0.227 4.123 4.340 0.017 0.000 0.210 35 L C 3.100 179.964 176.870 -0.011 0.000 1.076 35 L CA 1.216 56.148 54.840 0.153 0.000 0.749 35 L CB -0.574 41.483 42.059 -0.002 0.000 0.893 35 L HN 0.450 nan 8.230 nan 0.000 0.432 36 A N 0.021 122.810 122.820 -0.053 0.000 1.930 36 A HA -0.182 4.148 4.320 0.017 0.000 0.217 36 A C 2.006 179.450 177.584 -0.234 0.000 1.175 36 A CA 1.651 53.605 52.037 -0.139 0.000 0.627 36 A CB -0.529 18.429 19.000 -0.069 0.000 0.815 36 A HN 0.418 nan 8.150 nan 0.000 0.443 37 N N -0.111 118.490 118.700 -0.164 0.000 2.272 37 N HA -0.127 4.623 4.740 0.017 0.000 0.185 37 N C 1.217 176.479 175.510 -0.415 0.000 1.014 37 N CA 1.229 54.108 53.050 -0.286 0.000 0.870 37 N CB -0.489 37.820 38.487 -0.297 0.000 0.975 37 N HN 0.653 nan 8.380 nan 0.000 0.433 38 H N -1.019 117.818 119.070 -0.389 0.000 2.539 38 H HA 0.179 4.745 4.556 0.017 0.000 0.269 38 H C 1.021 175.823 175.328 -0.876 0.000 0.980 38 H CA 0.658 56.354 56.048 -0.587 0.000 1.152 38 H CB 0.456 29.710 29.762 -0.848 0.000 1.407 38 H HN 0.262 nan 8.280 nan 0.000 0.564 39 G N 1.068 109.277 108.800 -0.986 0.000 2.148 39 G HA2 -0.344 3.627 3.960 0.017 0.000 0.254 39 G HA3 -0.344 3.627 3.960 0.017 0.000 0.254 39 G C 0.433 175.096 174.900 -0.395 0.000 0.981 39 G CA 0.532 45.034 45.100 -0.997 0.000 0.670 39 G HN 0.392 nan 8.290 nan 0.000 0.528 40 Y N 0.081 120.257 120.300 -0.207 0.000 2.373 40 Y HA 0.282 4.842 4.550 0.017 0.000 0.293 40 Y C 2.130 177.982 175.900 -0.079 0.000 1.129 40 Y CA 0.585 58.598 58.100 -0.145 0.000 1.226 40 Y CB -0.172 38.181 38.460 -0.178 0.000 1.000 40 Y HN 0.697 nan 8.280 nan 0.000 0.549 41 I N -3.014 117.571 120.570 0.025 0.000 2.910 41 I HA 0.542 4.722 4.170 0.017 0.000 0.310 41 I C -2.775 173.294 176.117 -0.080 0.000 1.043 41 I CA -2.909 58.392 61.300 0.001 0.000 1.053 41 I CB 1.906 39.917 38.000 0.020 0.000 1.242 41 I HN -0.369 nan 8.210 nan 0.000 0.452 42 P HA -0.011 nan 4.420 nan 0.000 0.262 42 P C 0.224 177.482 177.300 -0.070 0.000 1.182 42 P CA 0.312 63.388 63.100 -0.041 0.000 0.761 42 P CB 0.156 31.861 31.700 0.009 0.000 0.795 43 H N 2.692 121.724 119.070 -0.063 0.000 2.390 43 H HA -0.175 4.393 4.556 0.020 0.000 0.298 43 H C 1.293 176.569 175.328 -0.087 0.000 1.106 43 H CA 2.187 58.173 56.048 -0.103 0.000 1.297 43 H CB -0.245 29.440 29.762 -0.129 0.000 1.375 43 H HN 0.575 nan 8.280 nan 0.000 0.509 44 D N -0.682 119.754 120.400 0.059 0.000 2.363 44 D HA 0.012 4.662 4.640 0.017 0.000 0.220 44 D C 1.514 177.817 176.300 0.004 0.000 0.994 44 D CA 0.819 54.829 54.000 0.016 0.000 0.890 44 D CB -0.467 40.339 40.800 0.009 0.000 0.906 44 D HN 0.377 nan 8.370 nan 0.000 0.530 45 G N 0.298 109.099 108.800 0.001 0.000 2.198 45 G HA2 -0.325 3.646 3.960 0.017 0.000 0.260 45 G HA3 -0.325 3.646 3.960 0.017 0.000 0.260 45 G C 0.025 174.926 174.900 0.003 0.000 1.025 45 G CA 0.174 45.273 45.100 -0.002 0.000 0.769 45 G HN 0.509 nan 8.290 nan 0.000 0.507 46 R N -0.898 119.608 120.500 0.010 0.000 2.750 46 R HA 0.690 5.040 4.340 0.017 0.000 0.281 46 R C 0.610 176.926 176.300 0.027 0.000 0.972 46 R CA -0.454 55.654 56.100 0.013 0.000 0.912 46 R CB 1.794 32.101 30.300 0.011 0.000 1.187 46 R HN 1.556 nan 8.270 nan 0.000 0.464 47 A N 2.190 125.031 122.820 0.034 0.000 2.546 47 A HA -0.157 4.173 4.320 0.017 0.000 0.295 47 A C -0.296 177.334 177.584 0.077 0.000 1.455 47 A CA 0.425 52.496 52.037 0.056 0.000 0.730 47 A CB -1.873 17.156 19.000 0.048 0.000 1.111 47 A HN 0.601 nan 8.150 nan 0.000 0.411 48 I N 1.696 122.323 120.570 0.095 0.000 2.362 48 I HA 0.442 4.622 4.170 0.017 0.000 0.289 48 I C 0.941 177.185 176.117 0.212 0.000 0.994 48 I CA -0.013 61.361 61.300 0.122 0.000 1.158 48 I CB 1.957 40.014 38.000 0.096 0.000 1.315 48 I HN 0.672 nan 8.210 nan 0.000 0.451 49 S N 5.462 121.278 115.700 0.193 0.000 2.652 49 S HA 0.397 4.878 4.470 0.017 0.000 0.270 49 S C 1.048 175.791 174.600 0.238 0.000 1.243 49 S CA -0.634 57.696 58.200 0.217 0.000 0.999 49 S CB 1.667 64.943 63.200 0.128 0.000 0.973 49 S HN 0.643 nan 8.310 nan 0.000 0.544 50 R N 0.667 121.285 120.500 0.197 0.000 2.083 50 R HA -0.130 4.221 4.340 0.017 0.000 0.237 50 R C 2.370 178.758 176.300 0.146 0.000 1.137 50 R CA 1.936 58.143 56.100 0.178 0.000 0.951 50 R CB -0.474 29.856 30.300 0.050 0.000 0.851 50 R HN 0.924 nan 8.270 nan 0.000 0.434 51 E N -0.103 120.158 120.200 0.102 0.000 2.150 51 E HA -0.141 4.219 4.350 0.017 0.000 0.193 51 E C 1.448 178.113 176.600 0.108 0.000 0.985 51 E CA 1.560 58.014 56.400 0.090 0.000 0.814 51 E CB 0.142 29.879 29.700 0.061 0.000 0.752 51 E HN 0.201 nan 8.360 nan 0.000 0.466 52 T N 1.005 115.630 114.554 0.119 0.000 2.684 52 T HA -0.156 4.204 4.350 0.017 0.000 0.267 52 T C 1.782 176.570 174.700 0.146 0.000 1.036 52 T CA 1.322 63.494 62.100 0.120 0.000 1.148 52 T CB -0.192 68.744 68.868 0.115 0.000 0.863 52 T HN 0.143 nan 8.240 nan 0.000 0.436 53 L N 0.568 121.906 121.223 0.193 0.000 2.027 53 L HA -0.134 4.216 4.340 0.017 0.000 0.206 53 L C 2.947 180.020 176.870 0.337 0.000 1.074 53 L CA 1.419 56.426 54.840 0.278 0.000 0.745 53 L CB -0.563 41.703 42.059 0.344 0.000 0.898 53 L HN 0.279 nan 8.230 nan 0.000 0.433 54 Q N -0.026 119.920 119.800 0.244 0.000 2.061 54 Q HA -0.242 4.108 4.340 0.017 0.000 0.204 54 Q C 1.985 178.080 176.000 0.160 0.000 0.984 54 Q CA 2.165 58.087 55.803 0.198 0.000 0.846 54 Q CB -0.325 28.486 28.738 0.122 0.000 0.902 54 Q HN 0.606 nan 8.270 nan 0.000 0.421 55 N N 0.116 118.883 118.700 0.111 0.000 2.188 55 N HA -0.128 4.622 4.740 0.017 0.000 0.184 55 N C 1.773 177.304 175.510 0.035 0.000 1.018 55 N CA 0.706 53.787 53.050 0.051 0.000 0.858 55 N CB -0.116 38.398 38.487 0.045 0.000 0.989 55 N HN 0.200 nan 8.380 nan 0.000 0.426 56 A N 0.875 123.747 122.820 0.087 0.000 1.877 56 A HA -0.112 4.218 4.320 0.017 0.000 0.216 56 A C 1.795 179.357 177.584 -0.037 0.000 1.186 56 A CA 1.159 53.235 52.037 0.066 0.000 0.620 56 A CB -0.832 18.188 19.000 0.034 0.000 0.822 56 A HN 0.184 nan 8.150 nan 0.000 0.443 57 F N -0.739 119.235 119.950 0.040 0.000 2.134 57 F HA -0.117 4.414 4.527 0.006 0.000 0.299 57 F C 2.086 177.843 175.800 -0.071 0.000 1.097 57 F CA 1.541 59.540 58.000 -0.002 0.000 1.264 57 F CB -0.477 38.527 39.000 0.007 0.000 1.001 57 F HN 0.266 nan 8.300 nan 0.000 0.479 58 L N 0.337 121.619 121.223 0.099 0.000 2.027 58 L HA -0.163 4.187 4.340 0.017 0.000 0.206 58 L C 1.633 178.417 176.870 -0.143 0.000 1.074 58 L CA 2.087 56.918 54.840 -0.015 0.000 0.745 58 L CB -0.970 41.078 42.059 -0.017 0.000 0.898 58 L HN 0.075 nan 8.230 nan 0.000 0.433 59 N N -2.305 116.236 118.700 -0.265 0.000 2.416 59 N HA -0.051 4.699 4.740 0.017 0.000 0.177 59 N C 0.975 176.042 175.510 -0.738 0.000 1.036 59 N CA 0.663 53.408 53.050 -0.509 0.000 0.901 59 N CB 0.082 38.181 38.487 -0.646 0.000 0.976 59 N HN 0.433 nan 8.380 nan 0.000 0.444 60 H N -1.137 117.735 119.070 -0.330 0.000 3.046 60 H HA 0.301 4.866 4.556 0.016 0.000 0.262 60 H C 0.876 175.950 175.328 -0.423 0.000 1.044 60 H CA 0.375 56.134 56.048 -0.482 0.000 1.209 60 H CB 0.753 29.955 29.762 -0.933 0.000 1.507 60 H HN 0.183 nan 8.280 nan 0.000 0.507 61 M N -0.776 118.709 119.600 -0.191 0.000 2.289 61 M HA 0.248 4.738 4.480 0.017 0.000 0.335 61 M C 0.824 177.077 176.300 -0.078 0.000 0.961 61 M CA 0.268 55.494 55.300 -0.124 0.000 1.018 61 M CB 1.899 34.494 32.600 -0.009 0.000 1.678 61 M HN 0.234 nan 8.290 nan 0.000 0.589 62 G N 2.367 111.095 108.800 -0.120 0.000 2.273 62 G HA2 -0.206 3.765 3.960 0.017 0.000 0.280 62 G HA3 -0.206 3.765 3.960 0.017 0.000 0.280 62 G C -0.305 174.555 174.900 -0.066 0.000 1.047 62 G CA -0.072 44.952 45.100 -0.126 0.000 0.869 62 G HN 0.395 nan 8.290 nan 0.000 0.502 63 I N 0.714 121.285 120.570 0.002 0.000 2.382 63 I HA 0.616 4.796 4.170 0.017 0.000 0.285 63 I C 0.842 176.968 176.117 0.014 0.000 1.007 63 I CA -1.009 60.300 61.300 0.014 0.000 1.142 63 I CB 0.871 38.905 38.000 0.057 0.000 1.289 63 I HN 0.333 nan 8.210 nan 0.000 0.453 64 A N 5.561 128.378 122.820 -0.006 0.000 2.346 64 A HA 0.275 4.606 4.320 0.017 0.000 0.252 64 A C 1.172 178.761 177.584 0.008 0.000 1.089 64 A CA -0.186 51.853 52.037 0.003 0.000 0.797 64 A CB 0.221 19.224 19.000 0.004 0.000 1.047 64 A HN 0.721 nan 8.150 nan 0.000 0.494 65 N N 0.721 119.433 118.700 0.020 0.000 2.149 65 N HA -0.176 4.574 4.740 0.017 0.000 0.188 65 N C 2.049 177.576 175.510 0.028 0.000 1.019 65 N CA 1.878 54.945 53.050 0.028 0.000 0.857 65 N CB -0.535 37.972 38.487 0.034 0.000 0.997 65 N HN 0.778 nan 8.380 nan 0.000 0.426 66 S N -0.085 115.636 115.700 0.035 0.000 2.400 66 S HA -0.081 4.399 4.470 0.017 0.000 0.232 66 S C 2.056 176.699 174.600 0.072 0.000 1.025 66 S CA 0.985 59.216 58.200 0.051 0.000 0.993 66 S CB -0.745 62.488 63.200 0.055 0.000 0.808 66 S HN 0.070 nan 8.310 nan 0.000 0.478 67 V N 2.643 122.595 119.914 0.064 0.000 2.515 67 V HA -0.036 4.094 4.120 0.017 0.000 0.250 67 V C 2.146 178.305 176.094 0.107 0.000 1.058 67 V CA 1.773 64.140 62.300 0.111 0.000 1.064 67 V CB -0.917 30.933 31.823 0.045 0.000 0.675 67 V HN 0.839 nan 8.190 nan 0.000 0.461 68 I N -2.914 117.655 120.570 -0.000 0.000 3.976 68 I HA 0.267 4.448 4.170 0.017 0.000 0.337 68 I C 1.822 177.992 176.117 0.088 0.000 1.359 68 I CA 0.367 61.665 61.300 -0.004 0.000 1.098 68 I CB -0.142 37.727 38.000 -0.217 0.000 1.027 68 I HN 0.180 nan 8.210 nan 0.000 0.394 69 E N 1.609 121.862 120.200 0.088 0.000 2.038 69 E HA -0.260 4.101 4.350 0.017 0.000 0.195 69 E C 2.073 178.734 176.600 0.101 0.000 1.000 69 E CA 1.811 58.263 56.400 0.086 0.000 0.803 69 E CB 0.010 29.749 29.700 0.065 0.000 0.750 69 E HN 0.551 nan 8.360 nan 0.000 0.448 70 L N 0.730 122.013 121.223 0.100 0.000 2.093 70 L HA -0.022 4.328 4.340 0.017 0.000 0.208 70 L C 2.236 179.163 176.870 0.095 0.000 1.085 70 L CA 2.056 56.939 54.840 0.071 0.000 0.755 70 L CB -0.745 41.337 42.059 0.038 0.000 0.904 70 L HN 0.190 nan 8.230 nan 0.000 0.435 71 A N -0.452 122.491 122.820 0.206 0.000 1.908 71 A HA -0.198 4.132 4.320 0.017 0.000 0.218 71 A C 2.276 180.087 177.584 0.379 0.000 1.181 71 A CA 2.082 54.348 52.037 0.382 0.000 0.627 71 A CB -0.885 18.416 19.000 0.501 0.000 0.818 71 A HN 0.500 nan 8.150 nan 0.000 0.445 72 L N -0.946 120.450 121.223 0.289 0.000 2.017 72 L HA -0.176 4.174 4.340 0.017 0.000 0.208 72 L C 2.854 179.950 176.870 0.376 0.000 1.073 72 L CA 1.839 56.888 54.840 0.349 0.000 0.745 72 L CB -1.019 41.201 42.059 0.269 0.000 0.894 72 L HN 0.353 nan 8.230 nan 0.000 0.432 73 T N -0.324 114.365 114.554 0.226 0.000 2.665 73 T HA -0.187 4.173 4.350 0.017 0.000 0.268 73 T C 1.705 176.527 174.700 0.202 0.000 1.035 73 T CA 1.717 63.925 62.100 0.180 0.000 1.151 73 T CB -0.276 68.642 68.868 0.085 0.000 0.862 73 T HN 0.281 nan 8.240 nan 0.000 0.438 74 N N 1.040 119.811 118.700 0.118 0.000 2.270 74 N HA 0.087 4.837 4.740 0.017 0.000 0.181 74 N C 2.086 177.754 175.510 0.265 0.000 1.016 74 N CA 1.065 54.140 53.050 0.041 0.000 0.870 74 N CB -0.570 37.652 38.487 -0.441 0.000 0.979 74 N HN 0.423 nan 8.380 nan 0.000 0.431 75 A N 0.302 123.358 122.820 0.393 0.000 1.908 75 A HA -0.108 4.222 4.320 0.017 0.000 0.218 75 A C 1.953 179.582 177.584 0.075 0.000 1.181 75 A CA 1.134 53.341 52.037 0.283 0.000 0.627 75 A CB -0.905 18.203 19.000 0.179 0.000 0.818 75 A HN 0.219 nan 8.150 nan 0.000 0.445 76 F N -0.596 119.464 119.950 0.183 0.000 2.259 76 F HA -0.070 4.474 4.527 0.028 0.000 0.298 76 F C 2.377 178.266 175.800 0.148 0.000 1.088 76 F CA 1.124 59.210 58.000 0.142 0.000 1.358 76 F CB -0.285 38.783 39.000 0.113 0.000 1.040 76 F HN 0.017 nan 8.300 nan 0.000 0.505 77 V N -0.654 119.443 119.914 0.304 0.000 2.295 77 V HA -0.268 3.862 4.120 0.017 0.000 0.246 77 V C 2.247 178.518 176.094 0.296 0.000 1.049 77 V CA 1.614 64.082 62.300 0.280 0.000 1.024 77 V CB -0.660 31.318 31.823 0.259 0.000 0.648 77 V HN 0.147 nan 8.190 nan 0.000 0.447 78 V N -1.154 118.925 119.914 0.275 0.000 2.427 78 V HA -0.285 3.845 4.120 0.017 0.000 0.248 78 V C 2.529 178.686 176.094 0.105 0.000 1.051 78 V CA 2.015 64.440 62.300 0.209 0.000 1.048 78 V CB -0.673 31.290 31.823 0.233 0.000 0.666 78 V HN 0.768 nan 8.190 nan 0.000 0.456 79 c N 0.245 118.883 118.600 0.064 0.000 2.413 79 c HA -0.212 4.368 4.570 0.017 0.000 0.276 79 c C 2.835 176.956 174.090 0.052 0.000 1.248 79 c CA 1.937 58.269 56.329 0.006 0.000 1.742 79 c CB -0.754 41.714 42.510 -0.070 0.000 2.017 79 c HN 0.741 nan 8.230 nan 0.000 0.481 80 E N -1.412 118.862 120.200 0.124 0.000 2.077 80 E HA -0.258 4.102 4.350 0.017 0.000 0.193 80 E C 2.062 178.742 176.600 0.133 0.000 0.989 80 E CA 1.575 58.054 56.400 0.132 0.000 0.800 80 E CB -0.539 29.261 29.700 0.167 0.000 0.746 80 E HN 0.792 nan 8.360 nan 0.000 0.452 81 Y N 0.809 121.104 120.300 -0.008 0.000 2.128 81 Y HA -0.205 4.354 4.550 0.015 0.000 0.284 81 Y C 1.981 177.809 175.900 -0.119 0.000 1.154 81 Y CA 1.515 59.558 58.100 -0.096 0.000 1.149 81 Y CB -0.610 37.656 38.460 -0.324 0.000 0.976 81 Y HN -0.062 nan 8.280 nan 0.000 0.505 82 V N 0.082 119.821 119.914 -0.292 0.000 2.379 82 V HA -0.249 3.881 4.120 0.017 0.000 0.245 82 V C 2.482 178.455 176.094 -0.200 0.000 1.044 82 V CA 2.515 64.592 62.300 -0.372 0.000 1.036 82 V CB -1.168 30.503 31.823 -0.254 0.000 0.664 82 V HN 0.682 nan 8.190 nan 0.000 0.453 83 T N -3.092 111.403 114.554 -0.097 0.000 3.054 83 T HA 0.250 4.610 4.350 0.017 0.000 0.259 83 T C 1.619 176.302 174.700 -0.028 0.000 1.092 83 T CA 1.046 63.115 62.100 -0.052 0.000 1.121 83 T CB 0.568 69.426 68.868 -0.017 0.000 0.912 83 T HN 0.964 nan 8.240 nan 0.000 0.489 84 G N 1.187 109.981 108.800 -0.011 0.000 2.159 84 G HA2 -0.195 3.775 3.960 0.017 0.000 0.256 84 G HA3 -0.195 3.775 3.960 0.017 0.000 0.256 84 G C 0.169 175.090 174.900 0.036 0.000 0.977 84 G CA 0.347 45.457 45.100 0.016 0.000 0.652 84 G HN 1.531 nan 8.290 nan 0.000 0.531 85 S N -0.927 114.799 115.700 0.044 0.000 2.564 85 S HA 0.591 5.071 4.470 0.017 0.000 0.274 85 S C -0.920 173.726 174.600 0.076 0.000 1.124 85 S CA -0.402 57.831 58.200 0.055 0.000 0.869 85 S CB 2.582 65.808 63.200 0.043 0.000 1.105 85 S HN 0.303 nan 8.310 nan 0.000 0.472 86 D N 0.231 120.680 120.400 0.082 0.000 2.487 86 D HA 0.061 4.711 4.640 0.017 0.000 0.243 86 D C 0.405 176.776 176.300 0.118 0.000 1.154 86 D CA -0.111 53.952 54.000 0.105 0.000 0.876 86 D CB 0.612 41.462 40.800 0.084 0.000 1.161 86 D HN 0.629 nan 8.370 nan 0.000 0.478 87 c N 3.612 122.319 118.600 0.178 0.000 2.673 87 c HA 0.378 4.958 4.570 0.017 0.000 0.274 87 c C 1.634 175.868 174.090 0.240 0.000 1.276 87 c CA -0.042 56.411 56.329 0.207 0.000 1.701 87 c CB -1.229 41.421 42.510 0.233 0.000 1.836 87 c HN 0.885 nan 8.230 nan 0.000 0.596 88 G N 1.971 110.867 108.800 0.159 0.000 2.660 88 G HA2 -0.365 3.605 3.960 0.017 0.000 0.321 88 G HA3 -0.365 3.605 3.960 0.017 0.000 0.321 88 G C 0.207 175.105 174.900 -0.004 0.000 1.246 88 G CA 1.126 46.267 45.100 0.069 0.000 1.000 88 G HN 0.456 nan 8.290 nan 0.000 0.550 89 D N 0.191 120.604 120.400 0.021 0.000 2.788 89 D HA 0.492 5.142 4.640 0.017 0.000 0.289 89 D C -0.152 176.266 176.300 0.196 0.000 1.340 89 D CA 0.811 54.792 54.000 -0.032 0.000 0.831 89 D CB -0.060 40.695 40.800 -0.074 0.000 1.103 89 D HN 0.476 nan 8.370 nan 0.000 0.476 90 S N 0.911 116.812 115.700 0.335 0.000 2.524 90 S HA 0.304 4.784 4.470 0.017 0.000 0.227 90 S C -0.887 173.873 174.600 0.267 0.000 1.304 90 S CA -0.720 57.641 58.200 0.268 0.000 1.185 90 S CB -0.027 63.262 63.200 0.149 0.000 1.104 90 S HN 0.255 nan 8.310 nan 0.000 0.475 91 L N 6.383 127.731 121.223 0.209 0.000 2.513 91 L HA 0.218 4.568 4.340 0.017 0.000 0.272 91 L C 1.315 178.164 176.870 -0.036 0.000 1.187 91 L CA 0.705 55.465 54.840 -0.133 0.000 0.895 91 L CB 0.604 42.463 42.059 -0.333 0.000 1.147 91 L HN 0.535 nan 8.230 nan 0.000 0.483 92 V N 3.896 123.785 119.914 -0.041 0.000 2.261 92 V HA -0.151 3.979 4.120 0.017 0.000 0.246 92 V C 0.683 176.768 176.094 -0.015 0.000 1.047 92 V CA 2.026 64.321 62.300 -0.008 0.000 1.015 92 V CB -0.885 30.932 31.823 -0.009 0.000 0.642 92 V HN 1.088 nan 8.190 nan 0.000 0.446 93 N N -2.804 115.874 118.700 -0.036 0.000 3.020 93 N HA 0.266 5.016 4.740 0.017 0.000 0.248 93 N C -0.251 175.237 175.510 -0.038 0.000 1.480 93 N CA -0.735 52.299 53.050 -0.026 0.000 0.874 93 N CB 0.836 39.313 38.487 -0.017 0.000 1.433 93 N HN -0.083 nan 8.380 nan 0.000 0.530 94 L N -0.534 120.675 121.223 -0.024 0.000 2.270 94 L HA 0.066 4.416 4.340 0.017 0.000 0.210 94 L C 1.483 178.336 176.870 -0.028 0.000 1.104 94 L CA 1.058 55.884 54.840 -0.024 0.000 0.804 94 L CB -0.468 41.586 42.059 -0.009 0.000 0.937 94 L HN 0.688 nan 8.230 nan 0.000 0.450 95 T N 1.308 115.849 114.554 -0.021 0.000 2.788 95 T HA -0.136 4.224 4.350 0.017 0.000 0.268 95 T C 1.781 176.464 174.700 -0.028 0.000 1.044 95 T CA 1.446 63.536 62.100 -0.017 0.000 1.139 95 T CB -0.266 68.598 68.868 -0.006 0.000 0.867 95 T HN 0.303 nan 8.240 nan 0.000 0.454 96 L N 0.144 121.344 121.223 -0.039 0.000 2.353 96 L HA 0.140 4.490 4.340 0.017 0.000 0.220 96 L C 1.869 178.713 176.870 -0.043 0.000 1.133 96 L CA 1.387 56.196 54.840 -0.052 0.000 0.798 96 L CB -1.254 40.767 42.059 -0.063 0.000 0.922 96 L HN 0.158 nan 8.230 nan 0.000 0.445 97 L N 0.349 121.548 121.223 -0.039 0.000 2.456 97 L HA 0.001 4.352 4.340 0.017 0.000 0.224 97 L C 2.448 179.291 176.870 -0.045 0.000 1.148 97 L CA 0.694 55.512 54.840 -0.036 0.000 0.825 97 L CB -0.650 41.358 42.059 -0.085 0.000 0.937 97 L HN 0.481 nan 8.230 nan 0.000 0.450 98 A N -0.460 122.333 122.820 -0.046 0.000 2.302 98 A HA -0.004 4.327 4.320 0.017 0.000 0.219 98 A C 0.771 178.317 177.584 -0.063 0.000 1.243 98 A CA -0.199 51.810 52.037 -0.047 0.000 0.856 98 A CB -0.442 18.541 19.000 -0.028 0.000 0.893 98 A HN 0.252 nan 8.150 nan 0.000 0.491 99 E N 2.307 122.472 120.200 -0.059 0.000 2.493 99 E HA 0.117 4.477 4.350 0.017 0.000 0.255 99 E C -2.271 174.286 176.600 -0.072 0.000 0.999 99 E CA -1.795 54.552 56.400 -0.089 0.000 0.934 99 E CB 0.452 30.108 29.700 -0.072 0.000 0.940 99 E HN 0.304 nan 8.360 nan 0.000 0.473 100 P HA 0.066 nan 4.420 nan 0.000 0.276 100 P C -0.722 176.571 177.300 -0.012 0.000 1.252 100 P CA -0.097 62.846 63.100 -0.262 0.000 0.802 100 P CB 0.296 31.521 31.700 -0.791 0.000 1.035 101 H N -1.329 117.730 119.070 -0.019 0.000 2.655 101 H HA -0.181 4.385 4.556 0.016 0.000 0.313 101 H C 0.546 175.991 175.328 0.195 0.000 1.141 101 H CA 0.149 56.193 56.048 -0.007 0.000 1.138 101 H CB -1.394 28.282 29.762 -0.143 0.000 1.446 101 H HN 0.629 nan 8.280 nan 0.000 0.415 102 A N -0.012 123.021 122.820 0.354 0.000 2.497 102 A HA 0.366 4.696 4.320 0.017 0.000 0.186 102 A C 0.731 178.575 177.584 0.433 0.000 1.242 102 A CA 0.037 52.367 52.037 0.488 0.000 1.625 102 A CB -0.387 18.848 19.000 0.392 0.000 2.054 102 A HN 0.119 nan 8.150 nan 0.000 0.753 103 F N 1.224 121.318 119.950 0.240 0.000 2.179 103 F HA 0.235 4.769 4.527 0.013 0.000 0.292 103 F C 1.053 176.955 175.800 0.170 0.000 1.089 103 F CA 1.063 59.182 58.000 0.198 0.000 1.295 103 F CB -0.209 38.896 39.000 0.175 0.000 1.041 103 F HN 0.386 nan 8.300 nan 0.000 0.487 104 E N 1.325 121.680 120.200 0.260 0.000 2.442 104 E HA 0.015 4.375 4.350 0.017 0.000 0.262 104 E C -1.115 175.531 176.600 0.077 0.000 1.004 104 E CA 0.356 56.769 56.400 0.021 0.000 0.928 104 E CB 0.269 29.945 29.700 -0.040 0.000 0.937 104 E HN 0.574 nan 8.360 nan 0.000 0.446 105 H N 0.343 119.443 119.070 0.050 0.000 2.977 105 H HA 0.432 4.997 4.556 0.016 0.000 0.350 105 H C -0.754 174.521 175.328 -0.087 0.000 1.238 105 H CA -1.020 55.018 56.048 -0.016 0.000 1.124 105 H CB 0.439 30.147 29.762 -0.090 0.000 1.866 105 H HN 0.193 nan 8.280 nan 0.000 0.550 106 D N 0.060 120.477 120.400 0.028 0.000 2.384 106 D HA 0.082 4.732 4.640 0.017 0.000 0.244 106 D C 0.212 176.383 176.300 -0.215 0.000 1.251 106 D CA 0.987 54.996 54.000 0.015 0.000 0.961 106 D CB -0.097 40.717 40.800 0.023 0.000 1.116 106 D HN 1.057 nan 8.370 nan 0.000 0.484 107 H N -2.776 116.452 119.070 0.265 0.000 2.626 107 H HA -0.156 4.411 4.556 0.017 0.000 0.317 107 H C -0.598 174.790 175.328 0.101 0.000 1.140 107 H CA 0.555 56.736 56.048 0.221 0.000 1.134 107 H CB -2.376 27.556 29.762 0.284 0.000 1.486 107 H HN 0.028 nan 8.280 nan 0.000 0.417 108 S N -0.485 115.239 115.700 0.040 0.000 2.584 108 S HA 0.178 4.658 4.470 0.017 0.000 0.270 108 S C 1.153 175.791 174.600 0.064 0.000 1.346 108 S CA -0.103 58.094 58.200 -0.005 0.000 1.018 108 S CB 0.201 63.378 63.200 -0.038 0.000 0.899 108 S HN 0.366 nan 8.310 nan 0.000 0.542 109 F N 1.152 121.305 119.950 0.337 0.000 2.259 109 F HA -0.011 4.525 4.527 0.016 0.000 0.298 109 F C 2.313 178.325 175.800 0.353 0.000 1.088 109 F CA 1.019 59.263 58.000 0.407 0.000 1.358 109 F CB -0.189 39.182 39.000 0.618 0.000 1.040 109 F HN 0.631 nan 8.300 nan 0.000 0.505 110 S N -2.276 113.655 115.700 0.385 0.000 2.893 110 S HA 0.411 4.892 4.470 0.017 0.000 0.258 110 S C 0.172 174.699 174.600 -0.122 0.000 1.034 110 S CA -0.612 57.670 58.200 0.137 0.000 1.167 110 S CB 0.316 63.571 63.200 0.092 0.000 1.137 110 S HN -0.009 nan 8.310 nan 0.000 0.650 111 R N 1.758 122.229 120.500 -0.049 0.000 2.750 111 R HA 0.606 4.956 4.340 0.017 0.000 0.281 111 R C -0.760 175.516 176.300 -0.040 0.000 0.972 111 R CA -0.576 55.466 56.100 -0.097 0.000 0.912 111 R CB 1.045 31.294 30.300 -0.084 0.000 1.187 111 R HN 0.175 nan 8.270 nan 0.000 0.464 112 K N 0.947 121.316 120.400 -0.050 0.000 2.180 112 K HA 0.159 4.489 4.320 0.017 0.000 0.251 112 K C -0.440 176.181 176.600 0.035 0.000 1.014 112 K CA -0.401 55.883 56.287 -0.005 0.000 0.913 112 K CB 0.443 32.924 32.500 -0.032 0.000 1.008 112 K HN 0.444 nan 8.250 nan 0.000 0.490 113 D N 0.428 120.880 120.400 0.088 0.000 2.313 113 D HA -0.015 4.635 4.640 0.017 0.000 0.247 113 D C 0.753 177.089 176.300 0.060 0.000 1.094 113 D CA -0.084 54.010 54.000 0.155 0.000 0.925 113 D CB 0.437 41.427 40.800 0.315 0.000 1.188 113 D HN 0.440 nan 8.370 nan 0.000 0.430 114 Y N 1.210 121.434 120.300 -0.127 0.000 2.193 114 Y HA -0.197 4.363 4.550 0.018 0.000 0.285 114 Y C 1.155 176.730 175.900 -0.541 0.000 1.166 114 Y CA 1.679 59.564 58.100 -0.357 0.000 1.181 114 Y CB 0.306 38.454 38.460 -0.519 0.000 0.976 114 Y HN 0.208 nan 8.280 nan 0.000 0.520 115 K N 0.687 120.642 120.400 -0.742 0.000 2.726 115 K HA 0.088 4.418 4.320 0.017 0.000 0.209 115 K C -0.317 176.183 176.600 -0.166 0.000 1.082 115 K CA -0.202 55.738 56.287 -0.578 0.000 1.081 115 K CB 0.497 32.532 32.500 -0.775 0.000 0.830 115 K HN 0.240 nan 8.250 nan 0.000 0.470 116 Q N 0.492 120.243 119.800 -0.082 0.000 2.286 116 Q HA 0.079 4.430 4.340 0.017 0.000 0.267 116 Q C 0.727 176.730 176.000 0.004 0.000 1.028 116 Q CA 0.788 56.609 55.803 0.031 0.000 0.901 116 Q CB 0.422 29.186 28.738 0.043 0.000 1.183 116 Q HN 0.596 nan 8.270 nan 0.000 0.392 117 G N 2.554 111.384 108.800 0.049 0.000 2.166 117 G HA2 -0.283 3.687 3.960 0.017 0.000 0.260 117 G HA3 -0.283 3.687 3.960 0.017 0.000 0.260 117 G C 0.091 175.009 174.900 0.029 0.000 0.986 117 G CA 0.320 45.441 45.100 0.034 0.000 0.683 117 G HN 0.950 nan 8.290 nan 0.000 0.527 118 V N -2.324 117.615 119.914 0.042 0.000 2.614 118 V HA 0.778 4.908 4.120 0.017 0.000 0.291 118 V C 1.442 177.606 176.094 0.117 0.000 1.049 118 V CA 0.490 62.789 62.300 -0.002 0.000 1.038 118 V CB 1.040 32.782 31.823 -0.135 0.000 0.980 118 V HN 1.286 nan 8.190 nan 0.000 0.481 119 A N 3.898 126.748 122.820 0.050 0.000 1.968 119 A HA 0.109 4.439 4.320 0.017 0.000 0.217 119 A C 0.974 178.650 177.584 0.154 0.000 1.169 119 A CA 1.111 53.206 52.037 0.097 0.000 0.638 119 A CB -0.759 18.260 19.000 0.032 0.000 0.812 119 A HN 0.938 nan 8.150 nan 0.000 0.446 120 N N -1.886 116.815 118.700 0.001 0.000 2.292 120 N HA 0.348 5.098 4.740 0.017 0.000 0.303 120 N C 0.880 176.078 175.510 -0.521 0.000 1.140 120 N CA 0.282 53.267 53.050 -0.108 0.000 0.788 120 N CB 1.876 40.312 38.487 -0.086 0.000 1.361 120 N HN 0.117 nan 8.380 nan 0.000 0.489 121 S N 0.717 116.005 115.700 -0.688 0.000 2.402 121 S HA -0.125 4.355 4.470 0.017 0.000 0.229 121 S C 0.976 175.277 174.600 -0.499 0.000 1.021 121 S CA 1.092 58.643 58.200 -1.082 0.000 0.974 121 S CB -0.355 62.567 63.200 -0.464 0.000 0.800 121 S HN 0.587 nan 8.310 nan 0.000 0.484 122 N N 1.424 119.974 118.700 -0.250 0.000 2.467 122 N HA 0.093 4.843 4.740 0.017 0.000 0.184 122 N C -0.759 174.706 175.510 -0.075 0.000 1.106 122 N CA 0.094 53.089 53.050 -0.091 0.000 0.892 122 N CB 0.121 38.593 38.487 -0.025 0.000 0.969 122 N HN 0.413 nan 8.380 nan 0.000 0.454 123 D N 0.065 120.342 120.400 -0.205 0.000 2.329 123 D HA 0.242 4.892 4.640 0.017 0.000 0.246 123 D C -0.326 175.803 176.300 -0.284 0.000 1.111 123 D CA 0.136 53.989 54.000 -0.246 0.000 0.941 123 D CB 0.720 41.355 40.800 -0.275 0.000 1.169 123 D HN 0.071 nan 8.370 nan 0.000 0.441 124 F N -1.146 118.498 119.950 -0.510 0.000 2.686 124 F HA 0.653 5.190 4.527 0.017 0.000 0.311 124 F C -1.090 174.377 175.800 -0.555 0.000 1.128 124 F CA -1.222 56.289 58.000 -0.816 0.000 0.946 124 F CB 0.825 38.906 39.000 -1.532 0.000 1.336 124 F HN 0.291 nan 8.300 nan 0.000 0.457 125 I N -1.667 118.662 120.570 -0.401 0.000 3.322 125 I HA 0.585 4.766 4.170 0.017 0.000 0.313 125 I C -1.121 174.945 176.117 -0.085 0.000 1.129 125 I CA -1.000 60.144 61.300 -0.261 0.000 0.963 125 I CB 1.844 39.720 38.000 -0.207 0.000 1.273 125 I HN 0.620 nan 8.210 nan 0.000 0.473 126 D N 2.834 123.197 120.400 -0.061 0.000 2.348 126 D HA 0.029 4.679 4.640 0.017 0.000 0.259 126 D C 0.138 176.439 176.300 0.002 0.000 1.296 126 D CA 0.078 54.078 54.000 0.001 0.000 0.931 126 D CB 0.175 40.962 40.800 -0.022 0.000 1.067 126 D HN 0.670 nan 8.370 nan 0.000 0.503 127 N N 3.425 122.159 118.700 0.057 0.000 2.276 127 N HA -0.006 4.744 4.740 0.017 0.000 0.212 127 N C 0.963 176.471 175.510 -0.003 0.000 1.127 127 N CA -0.157 52.918 53.050 0.041 0.000 0.834 127 N CB 0.353 38.910 38.487 0.116 0.000 1.014 127 N HN 0.429 nan 8.380 nan 0.000 0.491 128 R N -0.182 120.313 120.500 -0.008 0.000 2.215 128 R HA 0.226 4.577 4.340 0.017 0.000 0.190 128 R C -0.332 175.943 176.300 -0.042 0.000 0.968 128 R CA -0.164 55.922 56.100 -0.024 0.000 1.122 128 R CB 0.181 30.483 30.300 0.005 0.000 1.151 128 R HN 0.008 nan 8.270 nan 0.000 0.582 129 N N 1.123 119.805 118.700 -0.030 0.000 2.525 129 N HA -0.013 4.737 4.740 0.017 0.000 0.271 129 N C -0.811 174.609 175.510 -0.151 0.000 1.194 129 N CA -0.104 52.924 53.050 -0.036 0.000 0.964 129 N CB 0.482 38.989 38.487 0.034 0.000 1.126 129 N HN 0.022 nan 8.380 nan 0.000 0.452 130 F N 1.175 120.857 119.950 -0.446 0.000 2.623 130 F HA -0.082 4.455 4.527 0.017 0.000 0.383 130 F C 0.418 175.912 175.800 -0.509 0.000 1.077 130 F CA 0.114 57.748 58.000 -0.611 0.000 1.268 130 F CB 0.273 38.648 39.000 -1.043 0.000 1.053 130 F HN 0.397 nan 8.300 nan 0.000 0.571 131 D N 5.005 124.735 120.400 -1.117 0.000 2.471 131 D HA 0.482 5.132 4.640 0.017 0.000 0.245 131 D C 0.508 176.234 176.300 -0.957 0.000 1.116 131 D CA 0.034 53.577 54.000 -0.762 0.000 0.853 131 D CB 1.590 42.160 40.800 -0.383 0.000 1.123 131 D HN 0.651 nan 8.370 nan 0.000 0.540 132 A N 3.853 126.257 122.820 -0.692 0.000 1.908 132 A HA -0.196 4.134 4.320 0.017 0.000 0.218 132 A C 1.912 179.399 177.584 -0.162 0.000 1.181 132 A CA 1.171 53.011 52.037 -0.329 0.000 0.627 132 A CB -0.417 18.587 19.000 0.007 0.000 0.818 132 A HN 0.668 nan 8.150 nan 0.000 0.445 133 E N -0.164 119.949 120.200 -0.146 0.000 2.077 133 E HA -0.154 4.206 4.350 0.017 0.000 0.193 133 E C 2.002 178.556 176.600 -0.075 0.000 0.989 133 E CA 1.851 58.199 56.400 -0.086 0.000 0.800 133 E CB -0.401 29.256 29.700 -0.071 0.000 0.746 133 E HN 0.542 nan 8.360 nan 0.000 0.452 134 T N 0.979 115.472 114.554 -0.102 0.000 2.708 134 T HA -0.141 4.219 4.350 0.017 0.000 0.266 134 T C 1.513 176.239 174.700 0.044 0.000 1.037 134 T CA 1.275 63.355 62.100 -0.034 0.000 1.146 134 T CB -0.510 68.327 68.868 -0.050 0.000 0.865 134 T HN 0.167 nan 8.240 nan 0.000 0.435 135 F N 2.013 121.841 119.950 -0.202 0.000 2.171 135 F HA -0.050 4.488 4.527 0.018 0.000 0.300 135 F C 2.447 178.177 175.800 -0.116 0.000 1.090 135 F CA 0.960 58.878 58.000 -0.137 0.000 1.293 135 F CB -0.615 38.303 39.000 -0.135 0.000 1.013 135 F HN 0.026 nan 8.300 nan 0.000 0.486 136 Q N 0.043 119.767 119.800 -0.126 0.000 2.170 136 Q HA -0.154 4.196 4.340 0.017 0.000 0.203 136 Q C 2.349 178.257 176.000 -0.153 0.000 0.976 136 Q CA 2.271 57.958 55.803 -0.192 0.000 0.858 136 Q CB -0.651 28.028 28.738 -0.099 0.000 0.907 136 Q HN 0.546 nan 8.270 nan 0.000 0.433 137 T N -3.397 111.111 114.554 -0.076 0.000 2.867 137 T HA -0.066 4.294 4.350 0.017 0.000 0.268 137 T C 1.975 176.660 174.700 -0.026 0.000 1.057 137 T CA 1.442 63.521 62.100 -0.034 0.000 1.136 137 T CB -0.323 68.551 68.868 0.010 0.000 0.874 137 T HN 0.128 nan 8.240 nan 0.000 0.466 138 S N 1.576 117.258 115.700 -0.030 0.000 2.357 138 S HA 0.181 4.661 4.470 0.017 0.000 0.221 138 S C 1.971 176.479 174.600 -0.154 0.000 1.031 138 S CA 1.057 59.264 58.200 0.011 0.000 0.982 138 S CB -0.521 62.774 63.200 0.159 0.000 0.853 138 S HN 0.429 nan 8.310 nan 0.000 0.458 139 L N 1.454 122.438 121.223 -0.398 0.000 2.131 139 L HA -0.142 4.208 4.340 0.017 0.000 0.210 139 L C 1.816 178.574 176.870 -0.187 0.000 1.092 139 L CA 1.006 55.622 54.840 -0.373 0.000 0.759 139 L CB -0.607 41.123 42.059 -0.548 0.000 0.903 139 L HN 0.188 nan 8.230 nan 0.000 0.435 140 D N -0.576 119.734 120.400 -0.149 0.000 2.269 140 D HA -0.099 4.551 4.640 0.017 0.000 0.208 140 D C 2.278 178.539 176.300 -0.064 0.000 0.963 140 D CA 0.701 54.648 54.000 -0.089 0.000 0.864 140 D CB 0.025 40.782 40.800 -0.071 0.000 0.936 140 D HN 0.095 nan 8.370 nan 0.000 0.505 141 V N 0.697 120.571 119.914 -0.067 0.000 2.594 141 V HA -0.159 3.971 4.120 0.017 0.000 0.253 141 V C 1.897 177.951 176.094 -0.068 0.000 1.069 141 V CA 1.422 63.689 62.300 -0.056 0.000 1.082 141 V CB -0.365 31.428 31.823 -0.050 0.000 0.680 141 V HN 0.211 nan 8.190 nan 0.000 0.469 142 V N -2.140 117.722 119.914 -0.088 0.000 2.982 142 V HA 0.714 4.844 4.120 0.017 0.000 0.368 142 V C 0.602 176.688 176.094 -0.013 0.000 1.350 142 V CA -0.531 61.737 62.300 -0.053 0.000 1.251 142 V CB -0.370 31.396 31.823 -0.095 0.000 1.284 142 V HN 0.220 nan 8.190 nan 0.000 0.533 143 A N 0.737 123.542 122.820 -0.026 0.000 2.531 143 A HA 0.506 4.836 4.320 0.017 0.000 0.236 143 A C 1.699 179.284 177.584 0.001 0.000 1.062 143 A CA 0.888 52.913 52.037 -0.020 0.000 0.760 143 A CB -0.491 18.494 19.000 -0.026 0.000 0.995 143 A HN 2.141 nan 8.150 nan 0.000 0.501 144 G N 1.070 109.872 108.800 0.004 0.000 2.168 144 G HA2 -0.244 3.726 3.960 0.017 0.000 0.263 144 G HA3 -0.244 3.726 3.960 0.017 0.000 0.263 144 G C 0.178 175.094 174.900 0.027 0.000 0.977 144 G CA 1.045 46.153 45.100 0.013 0.000 0.659 144 G HN 0.887 nan 8.290 nan 0.000 0.533 145 K N -0.670 119.754 120.400 0.039 0.000 2.208 145 K HA 0.624 4.954 4.320 0.017 0.000 0.247 145 K C 1.494 178.132 176.600 0.064 0.000 0.953 145 K CA -0.096 56.230 56.287 0.065 0.000 0.837 145 K CB 1.418 33.976 32.500 0.096 0.000 1.131 145 K HN 0.168 nan 8.250 nan 0.000 0.431 146 T N -2.426 112.177 114.554 0.080 0.000 3.037 146 T HA 0.114 4.474 4.350 0.017 0.000 0.252 146 T C 0.257 174.875 174.700 -0.137 0.000 1.073 146 T CA 0.486 62.592 62.100 0.010 0.000 1.091 146 T CB -0.070 68.837 68.868 0.066 0.000 0.935 146 T HN 0.521 nan 8.240 nan 0.000 0.488 147 H N 0.227 119.280 119.070 -0.029 0.000 2.946 147 H HA 0.660 5.226 4.556 0.017 0.000 0.365 147 H C -1.178 174.185 175.328 0.059 0.000 1.197 147 H CA -1.357 54.637 56.048 -0.089 0.000 1.131 147 H CB 1.630 31.305 29.762 -0.144 0.000 1.849 147 H HN 0.342 nan 8.280 nan 0.000 0.555 148 F N -0.904 119.072 119.950 0.044 0.000 2.645 148 F HA 0.594 5.131 4.527 0.017 0.000 0.310 148 F C -1.296 174.541 175.800 0.062 0.000 1.102 148 F CA -1.131 56.888 58.000 0.032 0.000 0.952 148 F CB 1.182 40.187 39.000 0.009 0.000 1.326 148 F HN 0.528 nan 8.300 nan 0.000 0.456 149 D N 0.064 120.694 120.400 0.383 0.000 2.592 149 D HA 0.269 4.919 4.640 0.017 0.000 0.259 149 D C 0.575 177.151 176.300 0.460 0.000 1.144 149 D CA -0.471 53.685 54.000 0.259 0.000 1.080 149 D CB 0.102 40.955 40.800 0.089 0.000 1.225 149 D HN 0.483 nan 8.370 nan 0.000 0.619 150 Y N -0.180 120.251 120.300 0.218 0.000 2.165 150 Y HA -0.043 4.517 4.550 0.016 0.000 0.286 150 Y C 2.657 178.646 175.900 0.148 0.000 1.155 150 Y CA 1.662 59.814 58.100 0.086 0.000 1.164 150 Y CB -1.245 37.136 38.460 -0.132 0.000 0.978 150 Y HN 0.558 nan 8.280 nan 0.000 0.513 151 A N 0.030 123.018 122.820 0.279 0.000 1.933 151 A HA -0.178 4.153 4.320 0.017 0.000 0.218 151 A C 2.004 179.688 177.584 0.168 0.000 1.175 151 A CA 1.924 54.068 52.037 0.178 0.000 0.628 151 A CB -0.671 18.405 19.000 0.125 0.000 0.814 151 A HN 0.383 nan 8.150 nan 0.000 0.444 152 D N -0.838 119.683 120.400 0.201 0.000 2.117 152 D HA -0.155 4.495 4.640 0.017 0.000 0.197 152 D C 1.818 178.149 176.300 0.052 0.000 0.987 152 D CA 1.740 55.807 54.000 0.111 0.000 0.829 152 D CB -0.363 40.513 40.800 0.126 0.000 0.961 152 D HN 0.419 nan 8.370 nan 0.000 0.460 153 M N 1.303 121.048 119.600 0.241 0.000 2.159 153 M HA -0.151 4.339 4.480 0.017 0.000 0.263 153 M C 1.514 177.955 176.300 0.235 0.000 1.063 153 M CA 1.298 56.749 55.300 0.251 0.000 1.110 153 M CB -0.498 32.473 32.600 0.618 0.000 1.374 153 M HN -0.171 nan 8.290 nan 0.000 0.411 154 N N 0.151 118.978 118.700 0.211 0.000 2.166 154 N HA -0.161 4.589 4.740 0.017 0.000 0.186 154 N C 1.493 177.074 175.510 0.117 0.000 1.019 154 N CA 1.525 54.668 53.050 0.154 0.000 0.856 154 N CB -0.147 38.407 38.487 0.111 0.000 0.993 154 N HN 0.433 nan 8.380 nan 0.000 0.426 155 E N 0.173 120.428 120.200 0.091 0.000 2.106 155 E HA -0.100 4.260 4.350 0.017 0.000 0.192 155 E C 2.146 178.790 176.600 0.072 0.000 0.984 155 E CA 0.583 57.019 56.400 0.060 0.000 0.806 155 E CB -0.140 29.580 29.700 0.033 0.000 0.750 155 E HN 0.524 nan 8.360 nan 0.000 0.458 156 I N 1.330 121.953 120.570 0.089 0.000 2.142 156 I HA -0.304 3.876 4.170 0.017 0.000 0.240 156 I C 2.600 178.876 176.117 0.265 0.000 1.078 156 I CA 1.579 62.975 61.300 0.159 0.000 1.343 156 I CB -0.272 37.824 38.000 0.160 0.000 1.046 156 I HN 0.071 nan 8.210 nan 0.000 0.405 157 R N 1.649 122.339 120.500 0.315 0.000 2.115 157 R HA -0.094 4.256 4.340 0.017 0.000 0.230 157 R C 1.935 178.293 176.300 0.096 0.000 1.111 157 R CA 1.431 57.672 56.100 0.235 0.000 0.976 157 R CB -1.203 29.241 30.300 0.241 0.000 0.870 157 R HN 0.287 nan 8.270 nan 0.000 0.445 158 L N 0.295 121.564 121.223 0.077 0.000 2.056 158 L HA -0.123 4.227 4.340 0.017 0.000 0.207 158 L C 2.816 179.698 176.870 0.019 0.000 1.078 158 L CA 1.645 56.498 54.840 0.022 0.000 0.749 158 L CB -0.528 41.543 42.059 0.021 0.000 0.901 158 L HN 0.304 nan 8.230 nan 0.000 0.433 159 Q N -0.041 119.787 119.800 0.047 0.000 2.096 159 Q HA -0.200 4.150 4.340 0.017 0.000 0.204 159 Q C 2.349 178.381 176.000 0.054 0.000 0.982 159 Q CA 1.562 57.390 55.803 0.041 0.000 0.850 159 Q CB 0.049 28.818 28.738 0.051 0.000 0.901 159 Q HN 0.181 nan 8.270 nan 0.000 0.422 160 R N 0.386 120.944 120.500 0.097 0.000 2.075 160 R HA -0.085 4.265 4.340 0.017 0.000 0.232 160 R C 2.110 178.488 176.300 0.130 0.000 1.126 160 R CA 1.577 57.755 56.100 0.129 0.000 0.963 160 R CB -0.500 29.896 30.300 0.159 0.000 0.858 160 R HN 0.540 nan 8.270 nan 0.000 0.435 161 E N 0.702 120.928 120.200 0.044 0.000 2.077 161 E HA -0.148 4.212 4.350 0.017 0.000 0.193 161 E C 1.993 178.522 176.600 -0.118 0.000 0.989 161 E CA 1.759 58.147 56.400 -0.021 0.000 0.800 161 E CB -0.050 29.550 29.700 -0.166 0.000 0.746 161 E HN 0.383 nan 8.360 nan 0.000 0.452 162 S N 0.946 116.590 115.700 -0.093 0.000 2.371 162 S HA -0.090 4.390 4.470 0.017 0.000 0.224 162 S C 2.135 176.671 174.600 -0.107 0.000 1.029 162 S CA 0.520 58.644 58.200 -0.127 0.000 0.978 162 S CB -0.490 62.665 63.200 -0.074 0.000 0.833 162 S HN 0.136 nan 8.310 nan 0.000 0.466 163 L N 1.440 122.642 121.223 -0.036 0.000 2.017 163 L HA -0.077 4.273 4.340 0.017 0.000 0.208 163 L C 2.984 179.856 176.870 0.003 0.000 1.073 163 L CA 1.514 56.349 54.840 -0.008 0.000 0.745 163 L CB -0.730 41.346 42.059 0.029 0.000 0.894 163 L HN 0.346 nan 8.230 nan 0.000 0.432 164 S N -0.309 115.422 115.700 0.050 0.000 2.368 164 S HA -0.169 4.311 4.470 0.017 0.000 0.224 164 S C 1.759 176.349 174.600 -0.016 0.000 1.029 164 S CA 1.386 59.682 58.200 0.159 0.000 0.988 164 S CB -0.371 63.103 63.200 0.456 0.000 0.838 164 S HN 0.404 nan 8.310 nan 0.000 0.462 165 N N 1.304 119.705 118.700 -0.498 0.000 2.244 165 N HA -0.087 4.663 4.740 0.017 0.000 0.183 165 N C 1.503 176.863 175.510 -0.250 0.000 1.016 165 N CA 1.181 53.782 53.050 -0.748 0.000 0.866 165 N CB -0.115 37.756 38.487 -1.027 0.000 0.980 165 N HN 0.501 nan 8.380 nan 0.000 0.430 166 E N -0.681 119.425 120.200 -0.157 0.000 2.112 166 E HA 0.022 4.382 4.350 0.017 0.000 0.190 166 E C 1.600 178.186 176.600 -0.023 0.000 0.979 166 E CA 0.635 56.988 56.400 -0.077 0.000 0.814 166 E CB 0.115 29.776 29.700 -0.065 0.000 0.762 166 E HN 0.347 nan 8.360 nan 0.000 0.460 167 L N 0.706 121.937 121.223 0.013 0.000 2.416 167 L HA 0.081 4.431 4.340 0.017 0.000 0.216 167 L C 0.222 177.152 176.870 0.099 0.000 1.098 167 L CA -0.138 54.730 54.840 0.046 0.000 0.840 167 L CB 0.165 42.253 42.059 0.047 0.000 0.981 167 L HN -0.033 nan 8.230 nan 0.000 0.462 168 D N 0.313 120.813 120.400 0.168 0.000 2.362 168 D HA 0.051 4.702 4.640 0.017 0.000 0.242 168 D C -0.266 176.190 176.300 0.261 0.000 1.132 168 D CA -0.233 53.934 54.000 0.279 0.000 0.907 168 D CB 0.693 41.798 40.800 0.508 0.000 1.195 168 D HN -0.201 nan 8.370 nan 0.000 0.429 169 F N 2.355 122.395 119.950 0.150 0.000 2.623 169 F HA 0.089 4.626 4.527 0.017 0.000 0.383 169 F C -1.751 174.177 175.800 0.215 0.000 1.077 169 F CA -1.269 56.812 58.000 0.136 0.000 1.268 169 F CB 0.252 39.304 39.000 0.088 0.000 1.053 169 F HN 0.140 nan 8.300 nan 0.000 0.571 170 P HA 0.136 nan 4.420 nan 0.000 0.262 170 P C 0.477 177.859 177.300 0.136 0.000 1.182 170 P CA 1.561 64.580 63.100 -0.136 0.000 0.761 170 P CB 0.409 31.930 31.700 -0.297 0.000 0.795 171 G N 2.480 111.410 108.800 0.217 0.000 2.258 171 G HA2 -0.267 3.703 3.960 0.017 0.000 0.233 171 G HA3 -0.267 3.703 3.960 0.017 0.000 0.233 171 G C 1.017 176.133 174.900 0.360 0.000 1.006 171 G CA 0.143 45.404 45.100 0.268 0.000 0.620 171 G HN 0.571 nan 8.290 nan 0.000 0.511 172 W N 1.095 122.583 121.300 0.314 0.000 2.407 172 W HA 0.310 4.980 4.660 0.016 0.000 0.305 172 W C 1.084 177.821 176.519 0.364 0.000 1.196 172 W CA 0.869 58.419 57.345 0.343 0.000 1.311 172 W CB -0.294 29.357 29.460 0.317 0.000 1.135 172 W HN 0.241 nan 8.180 nan 0.000 0.514 173 F N 3.508 123.570 119.950 0.187 0.000 2.612 173 F HA 0.059 4.597 4.527 0.018 0.000 0.389 173 F C -0.435 175.324 175.800 -0.069 0.000 1.055 173 F CA 1.392 59.450 58.000 0.096 0.000 1.232 173 F CB 0.668 39.766 39.000 0.163 0.000 1.044 173 F HN -0.363 nan 8.300 nan 0.000 0.560 174 T N 6.484 120.467 114.554 -0.951 0.000 2.949 174 T HA 0.132 4.492 4.350 0.017 0.000 0.300 174 T C -0.734 173.467 174.700 -0.833 0.000 0.988 174 T CA -0.722 60.898 62.100 -0.800 0.000 0.993 174 T CB 1.113 69.435 68.868 -0.909 0.000 0.984 174 T HN 0.662 nan 8.240 nan 0.000 0.442 175 E N 1.772 121.642 120.200 -0.550 0.000 2.384 175 E HA 0.262 4.622 4.350 0.017 0.000 0.266 175 E C -0.544 176.029 176.600 -0.045 0.000 1.012 175 E CA -0.054 56.244 56.400 -0.171 0.000 0.901 175 E CB 0.459 30.160 29.700 0.001 0.000 0.967 175 E HN 0.508 nan 8.360 nan 0.000 0.435 176 S N 4.066 119.877 115.700 0.184 0.000 2.235 176 S HA 0.144 4.624 4.470 0.017 0.000 0.152 176 S C 0.373 174.944 174.600 -0.048 0.000 1.649 176 S CA -0.601 57.560 58.200 -0.066 0.000 1.277 176 S CB 0.670 63.719 63.200 -0.253 0.000 1.299 176 S HN 0.465 nan 8.310 nan 0.000 0.388 177 K N 1.899 122.302 120.400 0.004 0.000 2.057 177 K HA -0.075 4.255 4.320 0.017 0.000 0.207 177 K C -1.073 175.499 176.600 -0.046 0.000 1.049 177 K CA 1.438 57.723 56.287 -0.004 0.000 0.931 177 K CB -0.790 31.702 32.500 -0.013 0.000 0.714 177 K HN 0.318 nan 8.250 nan 0.000 0.440 178 P HA -0.143 nan 4.420 nan 0.000 0.215 178 P C 1.182 178.437 177.300 -0.075 0.000 1.157 178 P CA 1.251 64.311 63.100 -0.067 0.000 0.863 178 P CB 0.061 31.718 31.700 -0.071 0.000 0.787 179 I N -0.916 119.590 120.570 -0.107 0.000 2.233 179 I HA -0.229 3.951 4.170 0.017 0.000 0.243 179 I C 2.756 178.825 176.117 -0.080 0.000 1.093 179 I CA 1.298 62.562 61.300 -0.061 0.000 1.380 179 I CB -0.664 37.350 38.000 0.023 0.000 1.067 179 I HN -0.040 nan 8.210 nan 0.000 0.413 180 Q N 1.253 120.889 119.800 -0.274 0.000 2.096 180 Q HA -0.221 4.129 4.340 0.017 0.000 0.204 180 Q C 1.782 177.846 176.000 0.106 0.000 0.982 180 Q CA 1.782 57.521 55.803 -0.107 0.000 0.850 180 Q CB 0.024 28.681 28.738 -0.135 0.000 0.901 180 Q HN 0.476 nan 8.270 nan 0.000 0.422 181 N N -0.502 118.231 118.700 0.055 0.000 2.446 181 N HA -0.053 4.697 4.740 0.017 0.000 0.179 181 N C 1.636 177.165 175.510 0.032 0.000 1.054 181 N CA 0.678 53.787 53.050 0.099 0.000 0.905 181 N CB 0.332 38.861 38.487 0.071 0.000 0.973 181 N HN 0.116 nan 8.380 nan 0.000 0.448 182 V N 1.909 121.785 119.914 -0.063 0.000 2.295 182 V HA -0.228 3.902 4.120 0.017 0.000 0.246 182 V C 1.982 177.824 176.094 -0.420 0.000 1.049 182 V CA 1.698 63.849 62.300 -0.248 0.000 1.024 182 V CB -0.427 31.210 31.823 -0.309 0.000 0.648 182 V HN 0.272 nan 8.190 nan 0.000 0.447 183 E N 0.046 120.154 120.200 -0.154 0.000 2.110 183 E HA -0.163 4.197 4.350 0.017 0.000 0.193 183 E C 2.373 179.224 176.600 0.418 0.000 0.988 183 E CA 1.446 57.952 56.400 0.176 0.000 0.804 183 E CB -0.239 29.743 29.700 0.470 0.000 0.745 183 E HN 0.523 nan 8.360 nan 0.000 0.458 184 S N 0.360 116.313 115.700 0.422 0.000 2.359 184 S HA -0.170 4.311 4.470 0.017 0.000 0.224 184 S C 2.108 177.001 174.600 0.489 0.000 1.035 184 S CA 1.173 59.644 58.200 0.452 0.000 1.018 184 S CB -0.663 62.808 63.200 0.452 0.000 0.876 184 S HN 0.520 nan 8.310 nan 0.000 0.448 185 G N 1.008 110.016 108.800 0.348 0.000 2.422 185 G HA2 -0.164 3.806 3.960 0.017 0.000 0.218 185 G HA3 -0.164 3.806 3.960 0.017 0.000 0.218 185 G C 1.083 176.341 174.900 0.598 0.000 1.146 185 G CA 0.610 45.947 45.100 0.395 0.000 0.769 185 G HN 0.410 nan 8.290 nan 0.000 0.547 186 F N 1.036 121.235 119.950 0.415 0.000 2.126 186 F HA 0.030 4.568 4.527 0.018 0.000 0.299 186 F C 2.652 178.716 175.800 0.440 0.000 1.096 186 F CA -0.002 58.246 58.000 0.414 0.000 1.255 186 F CB -0.821 38.441 39.000 0.437 0.000 0.997 186 F HN 0.102 nan 8.300 nan 0.000 0.479 187 I N -1.371 119.558 120.570 0.599 0.000 2.179 187 I HA -0.329 3.851 4.170 0.017 0.000 0.242 187 I C 2.363 178.573 176.117 0.155 0.000 1.088 187 I CA 1.349 62.849 61.300 0.334 0.000 1.357 187 I CB -0.643 37.282 38.000 -0.125 0.000 1.051 187 I HN -0.055 nan 8.210 nan 0.000 0.409 188 F N 0.917 121.010 119.950 0.240 0.000 2.161 188 F HA -0.240 4.296 4.527 0.015 0.000 0.300 188 F C 2.597 178.644 175.800 0.412 0.000 1.089 188 F CA 1.448 59.617 58.000 0.282 0.000 1.282 188 F CB -0.685 38.523 39.000 0.346 0.000 1.010 188 F HN 0.016 nan 8.300 nan 0.000 0.485 189 A N -0.506 122.695 122.820 0.635 0.000 1.902 189 A HA -0.140 4.190 4.320 0.017 0.000 0.217 189 A C 2.064 179.721 177.584 0.120 0.000 1.181 189 A CA 1.597 53.778 52.037 0.241 0.000 0.623 189 A CB -0.869 18.310 19.000 0.298 0.000 0.818 189 A HN 0.348 nan 8.150 nan 0.000 0.443 190 L N -0.452 120.883 121.223 0.186 0.000 2.168 190 L HA 0.058 4.408 4.340 0.017 0.000 0.203 190 L C 1.641 178.669 176.870 0.265 0.000 1.078 190 L CA 1.940 56.853 54.840 0.122 0.000 0.780 190 L CB 0.345 42.314 42.059 -0.151 0.000 0.939 190 L HN 0.365 nan 8.230 nan 0.000 0.451 191 V N -3.184 116.869 119.914 0.231 0.000 3.070 191 V HA 0.400 4.530 4.120 0.017 0.000 0.345 191 V C 0.534 176.765 176.094 0.229 0.000 1.403 191 V CA -0.023 62.490 62.300 0.355 0.000 1.155 191 V CB -0.821 31.210 31.823 0.348 0.000 1.140 191 V HN 0.326 nan 8.190 nan 0.000 0.505 192 S N -0.044 115.739 115.700 0.140 0.000 2.593 192 S HA 0.303 4.783 4.470 0.017 0.000 0.269 192 S C -0.020 174.599 174.600 0.031 0.000 1.334 192 S CA -0.056 58.174 58.200 0.050 0.000 1.015 192 S CB 1.266 64.584 63.200 0.196 0.000 0.912 192 S HN 0.464 nan 8.310 nan 0.000 0.541 193 D N 1.801 122.135 120.400 -0.111 0.000 2.453 193 D HA 0.179 4.829 4.640 0.017 0.000 0.223 193 D C 0.670 176.872 176.300 -0.163 0.000 1.183 193 D CA -0.929 52.896 54.000 -0.292 0.000 0.933 193 D CB -0.419 40.253 40.800 -0.212 0.000 1.038 193 D HN 0.535 nan 8.370 nan 0.000 0.513 194 F N 1.897 121.916 119.950 0.116 0.000 2.699 194 F HA 0.109 4.647 4.527 0.018 0.000 0.298 194 F C 1.142 176.970 175.800 0.047 0.000 1.154 194 F CA -0.058 57.966 58.000 0.040 0.000 1.457 194 F CB -1.172 37.794 39.000 -0.057 0.000 1.106 194 F HN 0.189 nan 8.300 nan 0.000 0.585 195 N N 0.333 119.126 118.700 0.155 0.000 2.467 195 N HA 0.130 4.881 4.740 0.017 0.000 0.184 195 N C 0.076 175.633 175.510 0.078 0.000 1.106 195 N CA -0.054 53.097 53.050 0.170 0.000 0.892 195 N CB 0.120 38.685 38.487 0.129 0.000 0.969 195 N HN 0.256 nan 8.380 nan 0.000 0.454 196 L N 1.536 122.779 121.223 0.033 0.000 2.350 196 L HA 0.244 4.594 4.340 0.017 0.000 0.275 196 L C -1.084 175.808 176.870 0.038 0.000 1.099 196 L CA -1.668 53.175 54.840 0.004 0.000 0.808 196 L CB 0.818 42.849 42.059 -0.047 0.000 1.149 196 L HN -0.085 nan 8.230 nan 0.000 0.442 197 P HA -0.151 nan 4.420 nan 0.000 0.220 197 P C 0.264 177.590 177.300 0.043 0.000 1.148 197 P CA 1.099 64.222 63.100 0.038 0.000 0.803 197 P CB 0.070 31.784 31.700 0.023 0.000 0.782 198 D N -1.567 118.853 120.400 0.034 0.000 2.463 198 D HA -0.032 4.618 4.640 0.017 0.000 0.224 198 D C 1.242 177.579 176.300 0.061 0.000 1.174 198 D CA -0.479 53.544 54.000 0.039 0.000 0.829 198 D CB -1.391 39.420 40.800 0.017 0.000 0.993 198 D HN 0.117 nan 8.370 nan 0.000 0.497 199 N N 1.291 120.042 118.700 0.085 0.000 2.069 199 N HA -0.199 4.551 4.740 0.017 0.000 0.191 199 N C 0.596 176.225 175.510 0.198 0.000 1.031 199 N CA 1.233 54.359 53.050 0.127 0.000 0.852 199 N CB 0.133 38.712 38.487 0.153 0.000 1.018 199 N HN -0.009 nan 8.380 nan 0.000 0.423 200 D N 0.426 120.940 120.400 0.190 0.000 2.178 200 D HA -0.097 4.553 4.640 0.017 0.000 0.201 200 D C 1.537 177.998 176.300 0.268 0.000 0.980 200 D CA 0.945 55.108 54.000 0.271 0.000 0.842 200 D CB -0.046 40.862 40.800 0.181 0.000 0.948 200 D HN 0.402 nan 8.370 nan 0.000 0.472 201 E N -0.249 120.041 120.200 0.149 0.000 2.307 201 E HA 0.021 4.381 4.350 0.017 0.000 0.195 201 E C 0.410 177.042 176.600 0.053 0.000 0.975 201 E CA 0.269 56.723 56.400 0.091 0.000 0.878 201 E CB 0.125 29.863 29.700 0.063 0.000 0.845 201 E HN 0.085 nan 8.360 nan 0.000 0.488 202 N N 1.175 119.893 118.700 0.031 0.000 2.765 202 N HA 0.127 4.877 4.740 0.017 0.000 0.277 202 N C -2.811 172.647 175.510 -0.086 0.000 1.750 202 N CA -1.693 51.325 53.050 -0.055 0.000 0.827 202 N CB 0.857 39.323 38.487 -0.035 0.000 1.200 202 N HN -0.176 nan 8.380 nan 0.000 0.494 203 P HA 0.166 nan 4.420 nan 0.000 0.276 203 P C -0.739 176.581 177.300 0.033 0.000 1.230 203 P CA -0.068 63.076 63.100 0.073 0.000 0.776 203 P CB 1.343 33.246 31.700 0.340 0.000 0.888 204 L N 3.152 124.393 121.223 0.030 0.000 2.333 204 L HA 0.357 4.707 4.340 0.017 0.000 0.280 204 L C 0.264 177.007 176.870 -0.212 0.000 1.004 204 L CA -1.368 53.443 54.840 -0.049 0.000 0.820 204 L CB 2.087 44.131 42.059 -0.025 0.000 1.247 204 L HN 0.095 nan 8.230 nan 0.000 0.416 205 V N 3.567 123.083 119.914 -0.663 0.000 2.585 205 V HA 0.113 4.243 4.120 0.017 0.000 0.296 205 V C 0.701 176.381 176.094 -0.690 0.000 1.035 205 V CA -0.155 61.611 62.300 -0.891 0.000 1.084 205 V CB 0.904 31.667 31.823 -1.766 0.000 0.953 205 V HN 0.665 nan 8.190 nan 0.000 0.483 206 R N 3.898 124.048 120.500 -0.584 0.000 2.210 206 R HA 0.342 4.692 4.340 0.017 0.000 0.338 206 R C 0.963 177.054 176.300 -0.348 0.000 1.062 206 R CA -0.275 55.353 56.100 -0.786 0.000 0.902 206 R CB 0.477 30.020 30.300 -1.262 0.000 1.050 206 R HN 0.694 nan 8.270 nan 0.000 0.461 207 I N 2.636 123.071 120.570 -0.226 0.000 2.286 207 I HA -0.324 3.856 4.170 0.017 0.000 0.248 207 I C 1.830 178.040 176.117 0.155 0.000 1.115 207 I CA 1.300 62.673 61.300 0.123 0.000 1.392 207 I CB -0.183 37.912 38.000 0.157 0.000 1.065 207 I HN 0.675 nan 8.210 nan 0.000 0.418 208 D N 0.241 120.656 120.400 0.026 0.000 2.144 208 D HA -0.245 4.405 4.640 0.017 0.000 0.199 208 D C 1.869 178.375 176.300 0.344 0.000 0.984 208 D CA 1.194 55.279 54.000 0.142 0.000 0.834 208 D CB -0.746 40.105 40.800 0.085 0.000 0.955 208 D HN 0.328 nan 8.370 nan 0.000 0.465 209 W N 0.434 121.792 121.300 0.097 0.000 2.355 209 W HA 0.002 4.673 4.660 0.019 0.000 0.309 209 W C 2.182 178.866 176.519 0.276 0.000 1.206 209 W CA -0.364 57.039 57.345 0.097 0.000 1.284 209 W CB -1.598 27.865 29.460 0.005 0.000 1.145 209 W HN 0.117 nan 8.180 nan 0.000 0.502 210 W N 1.617 123.111 121.300 0.323 0.000 2.335 210 W HA -0.217 4.452 4.660 0.016 0.000 0.311 210 W C 2.422 179.102 176.519 0.268 0.000 1.213 210 W CA 2.371 59.875 57.345 0.266 0.000 1.274 210 W CB -0.831 28.686 29.460 0.094 0.000 1.148 210 W HN -0.103 nan 8.180 nan 0.000 0.498 211 K N -1.371 119.222 120.400 0.320 0.000 2.097 211 K HA -0.267 4.063 4.320 0.017 0.000 0.205 211 K C 2.252 178.991 176.600 0.232 0.000 1.050 211 K CA 1.648 58.080 56.287 0.242 0.000 0.938 211 K CB -0.853 31.748 32.500 0.167 0.000 0.718 211 K HN 0.167 nan 8.250 nan 0.000 0.442 212 Y N 0.177 120.581 120.300 0.173 0.000 2.114 212 Y HA -0.272 4.288 4.550 0.016 0.000 0.284 212 Y C 2.073 178.036 175.900 0.105 0.000 1.143 212 Y CA 1.983 60.150 58.100 0.113 0.000 1.135 212 Y CB -0.632 37.903 38.460 0.126 0.000 0.980 212 Y HN 0.296 nan 8.280 nan 0.000 0.499 213 W N 0.330 121.787 121.300 0.261 0.000 2.317 213 W HA -0.302 4.368 4.660 0.017 0.000 0.318 213 W C 1.849 178.413 176.519 0.075 0.000 1.227 213 W CA 2.187 59.611 57.345 0.133 0.000 1.269 213 W CB -1.398 28.165 29.460 0.172 0.000 1.155 213 W HN 0.120 nan 8.180 nan 0.000 0.484 214 F N 0.692 120.383 119.950 -0.431 0.000 2.146 214 F HA -0.132 4.405 4.527 0.017 0.000 0.298 214 F C 2.657 177.817 175.800 -1.066 0.000 1.096 214 F CA 2.246 59.720 58.000 -0.877 0.000 1.275 214 F CB -1.256 36.989 39.000 -1.257 0.000 1.008 214 F HN -0.221 nan 8.300 nan 0.000 0.480 215 T N -0.452 113.690 114.554 -0.687 0.000 2.812 215 T HA -0.108 4.252 4.350 0.017 0.000 0.264 215 T C 1.659 176.068 174.700 -0.484 0.000 1.042 215 T CA 1.351 62.909 62.100 -0.903 0.000 1.140 215 T CB -0.165 68.504 68.868 -0.331 0.000 0.870 215 T HN 0.099 nan 8.240 nan 0.000 0.445 216 N N 0.648 119.145 118.700 -0.338 0.000 2.392 216 N HA 0.052 4.802 4.740 0.017 0.000 0.177 216 N C 0.059 175.503 175.510 -0.110 0.000 1.066 216 N CA 0.160 53.045 53.050 -0.275 0.000 0.895 216 N CB 0.100 38.274 38.487 -0.522 0.000 0.988 216 N HN 0.483 nan 8.380 nan 0.000 0.457 217 E N 0.136 120.290 120.200 -0.075 0.000 2.269 217 E HA -0.180 4.180 4.350 0.017 0.000 0.223 217 E C -0.709 175.910 176.600 0.031 0.000 1.244 217 E CA 0.338 56.744 56.400 0.009 0.000 0.713 217 E CB -1.231 28.497 29.700 0.046 0.000 1.178 217 E HN 0.129 nan 8.360 nan 0.000 0.370 218 S N -1.029 114.643 115.700 -0.046 0.000 2.672 218 S HA 0.713 5.193 4.470 0.017 0.000 0.271 218 S C -1.529 172.886 174.600 -0.309 0.000 1.171 218 S CA -0.876 57.231 58.200 -0.155 0.000 0.817 218 S CB 0.910 64.182 63.200 0.121 0.000 1.150 218 S HN 0.162 nan 8.310 nan 0.000 0.478 219 F N 2.460 122.451 119.950 0.067 0.000 2.421 219 F HA 0.462 4.999 4.527 0.017 0.000 0.337 219 F C -1.685 173.750 175.800 -0.608 0.000 1.105 219 F CA -2.117 55.616 58.000 -0.445 0.000 1.049 219 F CB 1.167 39.842 39.000 -0.542 0.000 1.139 219 F HN 0.269 nan 8.300 nan 0.000 0.479 220 P HA 0.016 nan 4.420 nan 0.000 0.246 220 P C 0.517 177.509 177.300 -0.514 0.000 1.686 220 P CA 0.233 62.684 63.100 -1.082 0.000 0.867 220 P CB -0.540 30.660 31.700 -0.834 0.000 1.733 221 Y N 0.420 120.595 120.300 -0.208 0.000 2.193 221 Y HA -0.241 4.318 4.550 0.015 0.000 0.285 221 Y C 2.496 178.429 175.900 0.056 0.000 1.166 221 Y CA 1.696 59.805 58.100 0.015 0.000 1.181 221 Y CB -1.098 37.404 38.460 0.070 0.000 0.976 221 Y HN 0.296 nan 8.280 nan 0.000 0.520 222 H N -0.924 118.225 119.070 0.133 0.000 2.491 222 H HA -0.005 4.562 4.556 0.018 0.000 0.290 222 H C 1.698 177.120 175.328 0.158 0.000 1.050 222 H CA 0.961 57.098 56.048 0.147 0.000 1.309 222 H CB -0.372 29.482 29.762 0.152 0.000 1.392 222 H HN 0.348 nan 8.280 nan 0.000 0.554 223 L N -0.735 120.634 121.223 0.243 0.000 2.653 223 L HA 0.227 4.577 4.340 0.017 0.000 0.231 223 L C 1.322 178.490 176.870 0.497 0.000 1.153 223 L CA 0.419 55.474 54.840 0.358 0.000 0.933 223 L CB 0.367 42.693 42.059 0.444 0.000 1.175 223 L HN 0.361 nan 8.230 nan 0.000 0.473 224 G N -0.755 108.257 108.800 0.352 0.000 2.175 224 G HA2 -0.318 3.653 3.960 0.017 0.000 0.244 224 G HA3 -0.318 3.653 3.960 0.017 0.000 0.244 224 G C -0.019 175.019 174.900 0.230 0.000 0.982 224 G CA -0.155 45.166 45.100 0.369 0.000 0.641 224 G HN 0.378 nan 8.290 nan 0.000 0.527 225 W N 2.499 123.519 121.300 -0.466 0.000 2.137 225 W HA 0.566 5.234 4.660 0.013 0.000 0.344 225 W C 0.717 176.925 176.519 -0.518 0.000 1.286 225 W CA 1.061 57.759 57.345 -1.078 0.000 1.240 225 W CB 0.417 28.901 29.460 -1.626 0.000 1.141 225 W HN 0.607 nan 8.180 nan 0.000 0.579 226 H N 1.240 119.426 119.070 -1.472 0.000 3.017 226 H HA 0.570 5.135 4.556 0.016 0.000 0.346 226 H C -2.863 170.953 175.328 -2.521 0.000 1.286 226 H CA -2.783 52.220 56.048 -1.741 0.000 1.120 226 H CB 0.706 29.803 29.762 -1.109 0.000 1.860 226 H HN 0.057 nan 8.280 nan 0.000 0.542 227 P HA 0.097 nan 4.420 nan 0.000 0.265 227 P C -2.497 174.355 177.300 -0.747 0.000 1.193 227 P CA -0.648 61.840 63.100 -1.018 0.000 0.765 227 P CB -0.078 31.322 31.700 -0.499 0.000 0.823 228 P HA 0.015 nan 4.420 nan 0.000 0.264 228 P C -0.328 176.779 177.300 -0.323 0.000 1.183 228 P CA 0.645 63.473 63.100 -0.454 0.000 0.763 228 P CB 0.433 31.977 31.700 -0.260 0.000 0.807 229 S N 2.713 118.242 115.700 -0.285 0.000 2.733 229 S HA 0.537 5.017 4.470 0.017 0.000 0.294 229 S C -2.399 172.132 174.600 -0.115 0.000 1.149 229 S CA -1.315 56.794 58.200 -0.153 0.000 1.034 229 S CB 0.169 63.337 63.200 -0.053 0.000 1.015 229 S HN 0.254 nan 8.310 nan 0.000 0.486 230 P HA 0.383 nan 4.420 nan 0.000 0.272 230 P C -0.296 176.940 177.300 -0.106 0.000 1.240 230 P CA -0.531 62.517 63.100 -0.086 0.000 0.791 230 P CB 0.264 31.929 31.700 -0.058 0.000 0.978 231 A N 2.300 125.063 122.820 -0.095 0.000 2.531 231 A HA 0.090 4.420 4.320 0.017 0.000 0.236 231 A C 0.768 178.302 177.584 -0.083 0.000 1.062 231 A CA -0.195 51.785 52.037 -0.094 0.000 0.760 231 A CB -0.142 18.816 19.000 -0.069 0.000 0.995 231 A HN 0.417 nan 8.150 nan 0.000 0.501 232 R N 1.708 122.146 120.500 -0.103 0.000 2.643 232 R HA 0.209 4.559 4.340 0.017 0.000 0.270 232 R C -0.035 176.261 176.300 -0.007 0.000 1.061 232 R CA 0.138 56.175 56.100 -0.106 0.000 1.107 232 R CB 0.292 30.494 30.300 -0.163 0.000 0.999 232 R HN 0.766 nan 8.270 nan 0.000 0.460 233 E N 1.181 121.413 120.200 0.053 0.000 2.299 233 E HA 0.116 4.476 4.350 0.017 0.000 0.260 233 E C 1.105 177.805 176.600 0.167 0.000 0.944 233 E CA -0.926 55.530 56.400 0.094 0.000 0.815 233 E CB 1.385 31.133 29.700 0.080 0.000 1.252 233 E HN 0.280 nan 8.360 nan 0.000 0.418 234 I N 1.487 122.144 120.570 0.145 0.000 2.335 234 I HA -0.240 3.940 4.170 0.017 0.000 0.251 234 I C 2.030 178.246 176.117 0.166 0.000 1.129 234 I CA 1.599 63.000 61.300 0.168 0.000 1.402 234 I CB -0.128 37.947 38.000 0.125 0.000 1.069 234 I HN 0.531 nan 8.210 nan 0.000 0.424 235 E N 0.090 120.375 120.200 0.141 0.000 2.085 235 E HA -0.312 4.049 4.350 0.017 0.000 0.194 235 E C 2.245 178.932 176.600 0.145 0.000 0.994 235 E CA 1.543 58.011 56.400 0.114 0.000 0.801 235 E CB -0.538 29.217 29.700 0.091 0.000 0.743 235 E HN 0.536 nan 8.360 nan 0.000 0.453 236 F N 1.036 121.031 119.950 0.075 0.000 2.095 236 F HA -0.216 4.321 4.527 0.017 0.000 0.298 236 F C 2.275 178.141 175.800 0.111 0.000 1.104 236 F CA 1.489 59.545 58.000 0.094 0.000 1.232 236 F CB -0.407 38.662 39.000 0.115 0.000 0.987 236 F HN -0.140 nan 8.300 nan 0.000 0.475 237 V N 0.355 120.518 119.914 0.415 0.000 2.295 237 V HA -0.330 3.800 4.120 0.017 0.000 0.246 237 V C 2.636 178.786 176.094 0.094 0.000 1.049 237 V CA 2.484 64.983 62.300 0.331 0.000 1.024 237 V CB -1.386 30.682 31.823 0.409 0.000 0.648 237 V HN 0.644 nan 8.190 nan 0.000 0.447 238 T N -3.126 111.461 114.554 0.055 0.000 2.951 238 T HA -0.150 4.210 4.350 0.017 0.000 0.268 238 T C 2.033 176.678 174.700 -0.092 0.000 1.073 238 T CA 1.549 63.638 62.100 -0.018 0.000 1.134 238 T CB -0.280 68.586 68.868 -0.004 0.000 0.884 238 T HN 0.374 nan 8.240 nan 0.000 0.479 239 S N 1.371 117.000 115.700 -0.119 0.000 2.368 239 S HA 0.047 4.527 4.470 0.017 0.000 0.225 239 S C 2.478 176.865 174.600 -0.355 0.000 1.030 239 S CA 1.243 59.321 58.200 -0.203 0.000 0.999 239 S CB -0.963 62.124 63.200 -0.189 0.000 0.844 239 S HN 0.741 nan 8.310 nan 0.000 0.459 240 A N 0.688 123.266 122.820 -0.402 0.000 1.877 240 A HA -0.068 4.263 4.320 0.017 0.000 0.216 240 A C 2.432 179.751 177.584 -0.443 0.000 1.186 240 A CA 2.217 53.936 52.037 -0.530 0.000 0.620 240 A CB -1.530 17.295 19.000 -0.292 0.000 0.822 240 A HN 0.628 nan 8.150 nan 0.000 0.443 241 S N -0.591 114.989 115.700 -0.200 0.000 2.365 241 S HA -0.196 4.284 4.470 0.017 0.000 0.225 241 S C 2.354 176.848 174.600 -0.177 0.000 1.039 241 S CA 2.229 60.357 58.200 -0.120 0.000 1.033 241 S CB -0.535 62.625 63.200 -0.067 0.000 0.887 241 S HN 0.654 nan 8.310 nan 0.000 0.447 242 S N 0.454 116.030 115.700 -0.206 0.000 2.382 242 S HA 0.020 4.500 4.470 0.017 0.000 0.228 242 S C 2.051 176.487 174.600 -0.273 0.000 1.027 242 S CA 1.402 59.486 58.200 -0.194 0.000 0.991 242 S CB -0.751 62.351 63.200 -0.164 0.000 0.823 242 S HN 0.707 nan 8.310 nan 0.000 0.469 243 A N 0.730 123.262 122.820 -0.479 0.000 1.930 243 A HA 0.044 4.374 4.320 0.017 0.000 0.217 243 A C 2.308 179.582 177.584 -0.516 0.000 1.175 243 A CA 1.554 53.205 52.037 -0.644 0.000 0.627 243 A CB -0.952 17.268 19.000 -1.301 0.000 0.815 243 A HN 0.438 nan 8.150 nan 0.000 0.443 244 V N 0.282 119.915 119.914 -0.469 0.000 2.255 244 V HA -0.277 3.853 4.120 0.017 0.000 0.247 244 V C 2.499 178.563 176.094 -0.050 0.000 1.051 244 V CA 2.124 64.350 62.300 -0.123 0.000 1.018 244 V CB -0.744 31.096 31.823 0.028 0.000 0.641 244 V HN 0.589 nan 8.190 nan 0.000 0.445 245 L N -0.159 121.021 121.223 -0.073 0.000 2.291 245 L HA -0.012 4.339 4.340 0.017 0.000 0.214 245 L C 2.421 179.263 176.870 -0.046 0.000 1.120 245 L CA 1.048 55.866 54.840 -0.038 0.000 0.799 245 L CB -0.596 41.439 42.059 -0.040 0.000 0.925 245 L HN 0.359 nan 8.230 nan 0.000 0.446 246 A N 0.145 122.918 122.820 -0.078 0.000 2.178 246 A HA 0.331 4.661 4.320 0.017 0.000 0.211 246 A C 1.363 178.925 177.584 -0.037 0.000 1.157 246 A CA 0.415 52.414 52.037 -0.063 0.000 0.780 246 A CB -0.254 18.692 19.000 -0.089 0.000 0.828 246 A HN 0.257 nan 8.150 nan 0.000 0.476 247 A N 0.204 123.010 122.820 -0.023 0.000 2.462 247 A HA 0.456 4.786 4.320 0.017 0.000 0.243 247 A C 0.699 178.295 177.584 0.020 0.000 1.076 247 A CA 0.261 52.307 52.037 0.016 0.000 0.773 247 A CB -0.052 18.984 19.000 0.060 0.000 1.010 247 A HN 0.406 nan 8.150 nan 0.000 0.493 248 S N 1.151 116.865 115.700 0.023 0.000 2.549 248 S HA 0.320 4.800 4.470 0.017 0.000 0.279 248 S C -0.026 174.589 174.600 0.025 0.000 1.321 248 S CA -0.492 57.719 58.200 0.018 0.000 1.054 248 S CB -0.007 63.202 63.200 0.015 0.000 0.899 248 S HN 0.648 nan 8.310 nan 0.000 0.497 249 V N 5.850 125.775 119.914 0.018 0.000 2.408 249 V HA 0.219 4.350 4.120 0.017 0.000 0.267 249 V C 1.417 177.521 176.094 0.016 0.000 1.047 249 V CA 0.181 62.492 62.300 0.020 0.000 0.937 249 V CB 0.720 32.551 31.823 0.014 0.000 0.999 249 V HN 1.102 nan 8.190 nan 0.000 0.472 250 T N -0.154 114.411 114.554 0.019 0.000 3.040 250 T HA 0.157 4.517 4.350 0.017 0.000 0.250 250 T C 0.658 175.365 174.700 0.011 0.000 1.058 250 T CA 0.261 62.370 62.100 0.014 0.000 0.988 250 T CB 0.374 69.252 68.868 0.018 0.000 0.993 250 T HN 0.525 nan 8.240 nan 0.000 0.519 251 S N 0.987 116.694 115.700 0.011 0.000 2.736 251 S HA 0.520 5.000 4.470 0.017 0.000 0.285 251 S C -1.098 173.504 174.600 0.005 0.000 1.163 251 S CA -0.495 57.709 58.200 0.006 0.000 1.025 251 S CB 1.353 64.557 63.200 0.007 0.000 1.030 251 S HN 0.290 nan 8.310 nan 0.000 0.486 252 T N 6.969 121.522 114.554 -0.000 0.000 2.770 252 T HA 0.542 4.902 4.350 0.017 0.000 0.297 252 T C -2.420 172.274 174.700 -0.010 0.000 0.997 252 T CA -0.900 61.197 62.100 -0.005 0.000 0.949 252 T CB 1.082 69.946 68.868 -0.007 0.000 0.941 252 T HN 0.511 nan 8.240 nan 0.000 0.457 253 P HA 0.374 nan 4.420 nan 0.000 0.274 253 P C -0.257 177.025 177.300 -0.029 0.000 1.237 253 P CA -0.532 62.556 63.100 -0.020 0.000 0.793 253 P CB 0.578 32.266 31.700 -0.021 0.000 0.977 254 S N -0.110 115.570 115.700 -0.032 0.000 2.645 254 S HA 0.277 4.757 4.470 0.017 0.000 0.266 254 S C 0.402 174.968 174.600 -0.058 0.000 1.258 254 S CA -0.122 58.055 58.200 -0.039 0.000 0.990 254 S CB 0.144 63.324 63.200 -0.034 0.000 0.967 254 S HN 0.549 nan 8.310 nan 0.000 0.556 255 S N -0.679 114.981 115.700 -0.065 0.000 3.593 255 S HA -0.132 4.348 4.470 0.017 0.000 0.301 255 S C -0.038 174.483 174.600 -0.131 0.000 1.209 255 S CA 0.200 58.343 58.200 -0.096 0.000 0.878 255 S CB -1.929 61.205 63.200 -0.110 0.000 1.000 255 S HN 0.559 nan 8.310 nan 0.000 0.578 256 L N 2.603 123.769 121.223 -0.095 0.000 2.426 256 L HA 0.340 4.690 4.340 0.017 0.000 0.271 256 L C -1.020 175.808 176.870 -0.070 0.000 1.169 256 L CA -1.609 53.176 54.840 -0.092 0.000 0.836 256 L CB 0.081 42.107 42.059 -0.054 0.000 1.112 256 L HN 0.066 nan 8.230 nan 0.000 0.465 257 P HA 0.015 nan 4.420 nan 0.000 0.272 257 P C -0.481 176.831 177.300 0.020 0.000 1.240 257 P CA -0.497 62.623 63.100 0.033 0.000 0.791 257 P CB 0.817 32.633 31.700 0.193 0.000 0.978 258 S N -0.230 115.484 115.700 0.023 0.000 2.546 258 S HA 0.318 4.799 4.470 0.017 0.000 0.290 258 S C 1.400 176.002 174.600 0.004 0.000 1.290 258 S CA 0.925 59.130 58.200 0.008 0.000 1.069 258 S CB -1.441 61.763 63.200 0.007 0.000 0.846 258 S HN 0.920 nan 8.310 nan 0.000 0.495 259 G N 3.308 112.106 108.800 -0.004 0.000 2.162 259 G HA2 -0.266 3.704 3.960 0.017 0.000 0.260 259 G HA3 -0.266 3.704 3.960 0.017 0.000 0.260 259 G C 0.987 175.880 174.900 -0.011 0.000 0.976 259 G CA 0.521 45.616 45.100 -0.009 0.000 0.655 259 G HN 1.368 nan 8.290 nan 0.000 0.533 260 A N -0.331 122.483 122.820 -0.010 0.000 1.883 260 A HA 0.238 4.568 4.320 0.017 0.000 0.217 260 A C 1.407 178.982 177.584 -0.016 0.000 1.186 260 A CA 1.409 53.436 52.037 -0.016 0.000 0.624 260 A CB -0.158 18.828 19.000 -0.022 0.000 0.822 260 A HN 0.908 nan 8.150 nan 0.000 0.444 261 I N 0.066 120.629 120.570 -0.013 0.000 2.379 261 I HA 0.485 4.665 4.170 0.017 0.000 0.290 261 I C 0.743 176.853 176.117 -0.012 0.000 1.063 261 I CA 0.572 61.867 61.300 -0.009 0.000 1.351 261 I CB 0.279 38.275 38.000 -0.007 0.000 1.410 261 I HN 0.483 nan 8.210 nan 0.000 0.505 262 G N 7.405 116.197 108.800 -0.013 0.000 2.351 262 G HA2 0.048 4.018 3.960 0.017 0.000 0.353 262 G HA3 0.048 4.018 3.960 0.017 0.000 0.353 262 G C -3.230 171.655 174.900 -0.024 0.000 1.358 262 G CA -1.071 44.018 45.100 -0.019 0.000 0.995 262 G HN 0.347 nan 8.290 nan 0.000 0.611 263 P HA 0.460 nan 4.420 nan 0.000 0.271 263 P C 0.449 177.728 177.300 -0.034 0.000 1.233 263 P CA 0.535 63.613 63.100 -0.037 0.000 0.789 263 P CB 0.927 32.604 31.700 -0.039 0.000 0.951 264 G N -0.511 108.266 108.800 -0.039 0.000 2.453 264 G HA2 0.575 4.546 3.960 0.017 0.000 0.323 264 G HA3 0.575 4.546 3.960 0.017 0.000 0.323 264 G C -0.702 174.172 174.900 -0.043 0.000 1.198 264 G CA -0.613 44.464 45.100 -0.039 0.000 0.959 264 G HN 0.612 nan 8.290 nan 0.000 0.482 265 A N 0.647 123.440 122.820 -0.045 0.000 2.466 265 A HA 0.423 4.753 4.320 0.017 0.000 0.238 265 A C 0.628 178.182 177.584 -0.050 0.000 1.074 265 A CA -0.116 51.892 52.037 -0.048 0.000 0.774 265 A CB 0.212 19.180 19.000 -0.053 0.000 1.015 265 A HN 0.750 nan 8.150 nan 0.000 0.498 266 E N 0.813 120.984 120.200 -0.048 0.000 2.414 266 E HA 0.353 4.713 4.350 0.017 0.000 0.263 266 E C 0.398 176.965 176.600 -0.055 0.000 1.000 266 E CA 0.008 56.380 56.400 -0.047 0.000 0.914 266 E CB 0.477 30.152 29.700 -0.041 0.000 0.948 266 E HN 0.792 nan 8.360 nan 0.000 0.444 267 A N 3.635 126.422 122.820 -0.056 0.000 2.477 267 A HA 0.366 4.696 4.320 0.017 0.000 0.246 267 A C -0.133 177.410 177.584 -0.068 0.000 1.078 267 A CA -0.140 51.857 52.037 -0.067 0.000 0.770 267 A CB 0.222 19.184 19.000 -0.064 0.000 1.011 267 A HN 0.527 nan 8.150 nan 0.000 0.494 268 V N -0.490 119.371 119.914 -0.088 0.000 3.160 268 V HA 0.761 4.891 4.120 0.017 0.000 0.310 268 V C -3.020 173.008 176.094 -0.110 0.000 1.181 268 V CA -2.668 59.580 62.300 -0.085 0.000 1.047 268 V CB 1.228 33.002 31.823 -0.082 0.000 1.068 268 V HN 0.660 nan 8.190 nan 0.000 0.441 269 P HA 0.295 nan 4.420 nan 0.000 0.265 269 P C -0.425 176.788 177.300 -0.145 0.000 1.193 269 P CA 0.135 63.175 63.100 -0.101 0.000 0.765 269 P CB 0.234 31.896 31.700 -0.063 0.000 0.823 270 L N 1.666 122.791 121.223 -0.164 0.000 2.453 270 L HA 0.478 4.828 4.340 0.017 0.000 0.261 270 L C 0.834 177.509 176.870 -0.325 0.000 1.179 270 L CA 0.232 54.911 54.840 -0.269 0.000 0.813 270 L CB 0.647 42.605 42.059 -0.168 0.000 1.110 270 L HN 0.380 nan 8.230 nan 0.000 0.466 271 S N 0.729 116.042 115.700 -0.644 0.000 2.533 271 S HA 0.704 5.184 4.470 0.017 0.000 0.271 271 S C -1.385 172.638 174.600 -0.962 0.000 1.143 271 S CA -0.538 57.343 58.200 -0.533 0.000 0.891 271 S CB 0.829 63.860 63.200 -0.281 0.000 1.105 271 S HN 0.303 nan 8.310 nan 0.000 0.468 272 F N 2.228 122.059 119.950 -0.198 0.000 2.529 272 F HA 0.700 5.236 4.527 0.015 0.000 0.320 272 F C 0.599 176.301 175.800 -0.163 0.000 1.118 272 F CA -0.812 57.002 58.000 -0.310 0.000 0.915 272 F CB 1.747 40.294 39.000 -0.754 0.000 1.161 272 F HN 0.726 nan 8.300 nan 0.000 0.445 273 A N 1.607 124.436 122.820 0.014 0.000 2.511 273 A HA 0.241 4.571 4.320 0.017 0.000 0.242 273 A C 1.190 178.819 177.584 0.076 0.000 1.069 273 A CA 0.054 52.109 52.037 0.029 0.000 0.763 273 A CB 0.106 19.114 19.000 0.015 0.000 1.001 273 A HN 0.887 nan 8.150 nan 0.000 0.498 274 S N 0.802 116.542 115.700 0.067 0.000 2.442 274 S HA -0.136 4.344 4.470 0.017 0.000 0.236 274 S C 1.983 176.629 174.600 0.075 0.000 1.007 274 S CA 1.891 60.140 58.200 0.082 0.000 0.965 274 S CB -0.291 62.945 63.200 0.059 0.000 0.773 274 S HN 1.057 nan 8.310 nan 0.000 0.504 275 T N -1.173 113.416 114.554 0.058 0.000 3.100 275 T HA 0.272 4.632 4.350 0.017 0.000 0.253 275 T C 0.455 175.186 174.700 0.052 0.000 1.118 275 T CA -0.068 62.060 62.100 0.045 0.000 1.058 275 T CB -0.276 68.610 68.868 0.030 0.000 0.953 275 T HN 0.269 nan 8.240 nan 0.000 0.515 276 M N 4.190 123.841 119.600 0.085 0.000 2.162 276 M HA 0.292 4.782 4.480 0.017 0.000 0.356 276 M C -0.187 176.197 176.300 0.140 0.000 1.303 276 M CA -0.385 54.977 55.300 0.104 0.000 1.116 276 M CB 0.793 33.476 32.600 0.138 0.000 1.632 276 M HN 0.306 nan 8.290 nan 0.000 0.469 277 T N 4.034 118.602 114.554 0.022 0.000 2.889 277 T HA 0.601 4.961 4.350 0.017 0.000 0.291 277 T C -2.489 172.112 174.700 -0.165 0.000 0.995 277 T CA -1.502 60.562 62.100 -0.060 0.000 1.092 277 T CB 0.518 69.329 68.868 -0.095 0.000 0.954 277 T HN 0.514 nan 8.240 nan 0.000 0.506 278 P HA 0.258 nan 4.420 nan 0.000 0.275 278 P C -0.540 176.548 177.300 -0.353 0.000 1.228 278 P CA -0.661 62.107 63.100 -0.554 0.000 0.786 278 P CB 0.317 31.522 31.700 -0.825 0.000 0.927 279 F N 0.729 120.553 119.950 -0.209 0.000 2.563 279 F HA 0.054 4.591 4.527 0.016 0.000 0.363 279 F C 1.427 177.059 175.800 -0.280 0.000 1.123 279 F CA 0.069 57.938 58.000 -0.219 0.000 1.307 279 F CB -0.257 38.550 39.000 -0.322 0.000 1.115 279 F HN 0.095 nan 8.300 nan 0.000 0.592 280 L N 4.202 125.374 121.223 -0.086 0.000 2.525 280 L HA -0.013 4.337 4.340 0.017 0.000 0.278 280 L C -0.038 176.706 176.870 -0.209 0.000 1.218 280 L CA 0.002 54.743 54.840 -0.165 0.000 0.878 280 L CB 0.024 41.985 42.059 -0.164 0.000 1.127 280 L HN 0.428 nan 8.230 nan 0.000 0.492 281 L N 3.493 124.673 121.223 -0.073 0.000 2.397 281 L HA 0.317 4.668 4.340 0.017 0.000 0.271 281 L C 0.777 177.745 176.870 0.163 0.000 1.148 281 L CA -0.354 54.492 54.840 0.011 0.000 0.825 281 L CB 0.891 42.948 42.059 -0.003 0.000 1.117 281 L HN 0.718 nan 8.230 nan 0.000 0.456 282 A N 1.512 124.489 122.820 0.262 0.000 2.540 282 A HA 0.234 4.564 4.320 0.017 0.000 0.239 282 A C 1.001 178.677 177.584 0.154 0.000 1.061 282 A CA 0.288 52.508 52.037 0.306 0.000 0.758 282 A CB 0.021 19.157 19.000 0.226 0.000 0.991 282 A HN 0.875 nan 8.150 nan 0.000 0.502 283 T N 0.143 114.768 114.554 0.118 0.000 3.105 283 T HA 0.109 4.469 4.350 0.017 0.000 0.253 283 T C 0.418 175.141 174.700 0.039 0.000 1.047 283 T CA -0.328 61.812 62.100 0.066 0.000 0.944 283 T CB -0.564 68.336 68.868 0.054 0.000 1.016 283 T HN 0.638 nan 8.240 nan 0.000 0.544 284 N N 2.306 121.028 118.700 0.037 0.000 2.407 284 N HA 0.310 5.060 4.740 0.017 0.000 0.250 284 N C 0.466 176.000 175.510 0.040 0.000 1.236 284 N CA 0.095 53.162 53.050 0.027 0.000 0.879 284 N CB 0.633 39.134 38.487 0.024 0.000 1.088 284 N HN 0.519 nan 8.380 nan 0.000 0.450 285 A N 3.239 126.084 122.820 0.041 0.000 2.492 285 A HA 0.153 4.483 4.320 0.017 0.000 0.236 285 A C -1.876 175.759 177.584 0.085 0.000 1.078 285 A CA -0.777 51.293 52.037 0.055 0.000 0.773 285 A CB -0.359 18.677 19.000 0.060 0.000 1.023 285 A HN 0.461 nan 8.150 nan 0.000 0.504 286 P HA 0.077 nan 4.420 nan 0.000 0.271 286 P C -0.715 176.708 177.300 0.205 0.000 1.216 286 P CA 0.229 63.406 63.100 0.129 0.000 0.771 286 P CB 0.224 31.978 31.700 0.089 0.000 0.864 287 Y N 5.123 125.476 120.300 0.087 0.000 2.497 287 Y HA 0.236 4.795 4.550 0.016 0.000 0.334 287 Y C -0.447 175.557 175.900 0.174 0.000 1.199 287 Y CA 0.238 58.384 58.100 0.077 0.000 1.425 287 Y CB 0.230 38.726 38.460 0.061 0.000 1.291 287 Y HN 0.450 nan 8.280 nan 0.000 0.562 288 Y N 2.620 122.416 120.300 -0.840 0.000 2.571 288 Y HA 0.796 5.356 4.550 0.017 0.000 0.341 288 Y C -1.026 174.278 175.900 -0.993 0.000 1.076 288 Y CA -1.850 55.776 58.100 -0.790 0.000 1.029 288 Y CB 0.412 38.708 38.460 -0.272 0.000 1.308 288 Y HN 0.844 nan 8.280 nan 0.000 0.461 289 A N 2.211 124.695 122.820 -0.559 0.000 2.488 289 A HA 0.355 4.685 4.320 0.017 0.000 0.249 289 A C 0.121 177.556 177.584 -0.249 0.000 1.083 289 A CA -0.192 51.619 52.037 -0.377 0.000 0.768 289 A CB 0.176 19.053 19.000 -0.205 0.000 1.017 289 A HN 0.935 nan 8.150 nan 0.000 0.496 290 Q N 0.166 119.823 119.800 -0.239 0.000 2.140 290 Q HA 0.106 4.456 4.340 0.017 0.000 0.227 290 Q C -0.812 175.139 176.000 -0.082 0.000 0.798 290 Q CA 0.048 55.751 55.803 -0.166 0.000 0.987 290 Q CB 0.878 29.455 28.738 -0.269 0.000 1.161 290 Q HN 0.808 nan 8.270 nan 0.000 0.480 291 D N 1.792 122.154 120.400 -0.063 0.000 2.772 291 D HA 0.163 4.814 4.640 0.017 0.000 0.326 291 D C -2.204 174.077 176.300 -0.031 0.000 1.207 291 D CA -1.276 52.706 54.000 -0.031 0.000 0.777 291 D CB 0.815 41.609 40.800 -0.009 0.000 1.169 291 D HN 0.053 nan 8.370 nan 0.000 0.506 292 P HA 0.363 nan 4.420 nan 0.000 0.280 292 P C -0.007 177.259 177.300 -0.057 0.000 1.272 292 P CA -0.446 62.631 63.100 -0.039 0.000 0.819 292 P CB 0.767 32.451 31.700 -0.026 0.000 1.122 293 T N -1.199 113.339 114.554 -0.026 0.000 2.856 293 T HA 0.361 4.722 4.350 0.017 0.000 0.306 293 T C 0.477 175.150 174.700 -0.046 0.000 1.062 293 T CA -0.585 61.514 62.100 -0.002 0.000 1.083 293 T CB 0.055 68.961 68.868 0.064 0.000 0.984 293 T HN 0.263 nan 8.240 nan 0.000 0.542 294 L N 1.426 122.594 121.223 -0.092 0.000 2.322 294 L HA 0.652 5.002 4.340 0.017 0.000 0.279 294 L C 1.170 178.003 176.870 -0.062 0.000 1.036 294 L CA -1.190 53.522 54.840 -0.214 0.000 0.807 294 L CB 1.285 42.904 42.059 -0.733 0.000 1.226 294 L HN 0.971 nan 8.230 nan 0.000 0.433 295 G N 0.911 109.704 108.800 -0.013 0.000 2.557 295 G HA2 0.370 4.340 3.960 0.017 0.000 0.292 295 G HA3 0.370 4.340 3.960 0.017 0.000 0.292 295 G C -1.750 173.223 174.900 0.121 0.000 1.237 295 G CA -0.985 44.156 45.100 0.067 0.000 0.978 295 G HN 0.476 nan 8.290 nan 0.000 0.498 296 P HA -0.102 nan 4.420 nan 0.000 0.219 296 P C 0.742 178.152 177.300 0.184 0.000 1.146 296 P CA 1.147 64.337 63.100 0.150 0.000 0.808 296 P CB 0.167 31.923 31.700 0.092 0.000 0.779 297 N N -0.837 117.976 118.700 0.188 0.000 2.270 297 N HA 0.040 4.790 4.740 0.017 0.000 0.198 297 N C 0.073 175.756 175.510 0.288 0.000 1.117 297 N CA -0.265 52.928 53.050 0.240 0.000 0.845 297 N CB 0.125 38.750 38.487 0.230 0.000 0.980 297 N HN 0.134 nan 8.380 nan 0.000 0.486 298 D N 0.000 120.534 120.400 0.223 0.000 6.856 298 D HA 0.000 4.650 4.640 0.017 0.000 0.175 298 D CA 0.000 54.103 54.000 0.172 0.000 0.868 298 D CB 0.000 40.866 40.800 0.110 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683