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 1xg4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLHSPGKAFR AALTKENPLQ IVGTINANHA LLAQRAGYQA IYLSGGGVAA DATA SEQUENCE GSLGLPDLGI STLDDVLTDI RRITDVCSLP LLVDADIGFG SSAFNVARTV DATA SEQUENCE KSMIKAGAAG LHIEDQVGAK RSGHRPNKAI VSKEEMVDRI RAAVDAKTDP DATA SEQUENCE DFVIMARTDA LAVEGLDAAI ERAQAYVEAG AEMLFPEAIT ELAMYRQFAD DATA SEQUENCE AVQVPILANI TEFGATPLFT TDELRSAHVA MALYPLSAFR AMNRAAEHVY DATA SEQUENCE NVLRQEGTQK SVIDTMQTRN ELYESINYYQ YEEKLDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.627 174.600 0.045 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 L N 5.060 126.310 121.223 0.045 0.000 2.399 3 L HA 0.475 4.813 4.340 -0.004 0.000 0.266 3 L C 0.998 177.923 176.870 0.090 0.000 1.114 3 L CA -0.936 53.945 54.840 0.068 0.000 0.804 3 L CB 0.597 42.687 42.059 0.052 0.000 1.146 3 L HN 0.699 nan 8.230 nan 0.000 0.451 4 H N 1.917 121.006 119.070 0.031 0.000 2.722 4 H HA 0.097 4.651 4.556 -0.004 0.000 0.328 4 H C -0.778 174.581 175.328 0.051 0.000 1.067 4 H CA -0.049 56.024 56.048 0.041 0.000 1.447 4 H CB 1.493 31.280 29.762 0.041 0.000 1.469 4 H HN 0.499 nan 8.280 nan 0.000 0.544 5 S N 5.860 121.244 115.700 -0.526 0.000 2.438 5 S HA 0.269 4.737 4.470 -0.004 0.000 0.316 5 S C -1.823 172.501 174.600 -0.460 0.000 1.084 5 S CA -1.584 56.421 58.200 -0.325 0.000 1.107 5 S CB 1.343 64.464 63.200 -0.131 0.000 0.981 5 S HN 0.589 nan 8.310 nan 0.000 0.466 6 P HA 0.032 nan 4.420 nan 0.000 0.218 6 P C 1.562 178.914 177.300 0.086 0.000 1.149 6 P CA 0.929 64.067 63.100 0.065 0.000 0.817 6 P CB -0.042 31.771 31.700 0.190 0.000 0.785 7 G N 0.107 108.957 108.800 0.083 0.000 2.422 7 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.218 7 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.218 7 G C 1.613 176.571 174.900 0.097 0.000 1.146 7 G CA 0.709 45.859 45.100 0.084 0.000 0.769 7 G HN 0.263 nan 8.290 nan 0.000 0.547 8 K N 0.418 120.835 120.400 0.028 0.000 2.097 8 K HA 0.109 4.426 4.320 -0.004 0.000 0.205 8 K C 2.757 179.380 176.600 0.039 0.000 1.050 8 K CA 1.032 57.329 56.287 0.018 0.000 0.938 8 K CB -0.214 32.265 32.500 -0.036 0.000 0.718 8 K HN 0.220 nan 8.250 nan 0.000 0.442 9 A N 0.381 123.224 122.820 0.038 0.000 1.969 9 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 9 A C 1.910 179.570 177.584 0.126 0.000 1.169 9 A CA 0.958 53.056 52.037 0.100 0.000 0.635 9 A CB -0.633 18.480 19.000 0.189 0.000 0.810 9 A HN 0.466 nan 8.150 nan 0.000 0.445 10 F N 0.654 120.615 119.950 0.018 0.000 2.113 10 F HA -0.122 4.402 4.527 -0.006 0.000 0.297 10 F C 2.392 178.190 175.800 -0.003 0.000 1.103 10 F CA 1.800 59.806 58.000 0.010 0.000 1.248 10 F CB -0.186 38.806 39.000 -0.012 0.000 0.999 10 F HN 0.100 nan 8.300 nan 0.000 0.475 11 R N 0.071 120.665 120.500 0.156 0.000 2.096 11 R HA -0.138 4.199 4.340 -0.004 0.000 0.235 11 R C 2.417 178.694 176.300 -0.038 0.000 1.127 11 R CA 1.243 57.374 56.100 0.053 0.000 0.968 11 R CB -0.812 29.540 30.300 0.087 0.000 0.861 11 R HN 0.389 nan 8.270 nan 0.000 0.440 12 A N 1.112 123.921 122.820 -0.018 0.000 1.930 12 A HA -0.061 4.257 4.320 -0.004 0.000 0.217 12 A C 2.353 179.895 177.584 -0.070 0.000 1.175 12 A CA 1.503 53.524 52.037 -0.027 0.000 0.627 12 A CB -0.586 18.417 19.000 0.005 0.000 0.815 12 A HN 0.384 nan 8.150 nan 0.000 0.443 13 A N -0.265 122.484 122.820 -0.118 0.000 1.933 13 A HA -0.039 4.279 4.320 -0.004 0.000 0.218 13 A C 2.125 179.587 177.584 -0.204 0.000 1.175 13 A CA 1.419 53.362 52.037 -0.158 0.000 0.628 13 A CB -0.565 18.308 19.000 -0.210 0.000 0.814 13 A HN 0.473 nan 8.150 nan 0.000 0.444 14 L N -0.082 120.974 121.223 -0.278 0.000 2.131 14 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 14 L C 2.900 179.691 176.870 -0.132 0.000 1.092 14 L CA 1.771 56.468 54.840 -0.238 0.000 0.759 14 L CB -0.588 41.329 42.059 -0.236 0.000 0.903 14 L HN 0.679 nan 8.230 nan 0.000 0.435 15 T N -3.961 110.536 114.554 -0.094 0.000 3.055 15 T HA -0.081 4.266 4.350 -0.004 0.000 0.265 15 T C 1.582 176.253 174.700 -0.048 0.000 1.111 15 T CA 0.555 62.621 62.100 -0.055 0.000 1.118 15 T CB -0.008 68.839 68.868 -0.034 0.000 0.909 15 T HN 0.276 nan 8.240 nan 0.000 0.501 16 K N 0.315 120.681 120.400 -0.058 0.000 2.353 16 K HA 0.316 4.634 4.320 -0.004 0.000 0.195 16 K C 0.471 177.043 176.600 -0.048 0.000 1.031 16 K CA 0.034 56.295 56.287 -0.044 0.000 1.079 16 K CB 0.687 33.165 32.500 -0.037 0.000 0.857 16 K HN 0.474 nan 8.250 nan 0.000 0.535 17 E N 1.180 121.342 120.200 -0.064 0.000 2.290 17 E HA 0.188 4.536 4.350 -0.004 0.000 0.274 17 E C -1.714 174.845 176.600 -0.069 0.000 0.889 17 E CA -0.586 55.779 56.400 -0.058 0.000 0.760 17 E CB 1.194 30.860 29.700 -0.057 0.000 1.206 17 E HN -0.073 nan 8.360 nan 0.000 0.419 18 N N 5.300 123.968 118.700 -0.054 0.000 2.558 18 N HA 0.304 5.042 4.740 -0.004 0.000 0.285 18 N C -2.828 172.652 175.510 -0.050 0.000 1.112 18 N CA -1.364 51.649 53.050 -0.062 0.000 0.857 18 N CB 2.055 40.513 38.487 -0.049 0.000 1.376 18 N HN 0.367 nan 8.380 nan 0.000 0.526 19 P HA 0.177 nan 4.420 nan 0.000 0.276 19 P C -0.207 177.049 177.300 -0.074 0.000 1.244 19 P CA -0.632 62.410 63.100 -0.097 0.000 0.801 19 P CB 1.659 33.284 31.700 -0.124 0.000 1.006 20 L N 2.405 123.564 121.223 -0.105 0.000 2.361 20 L HA 0.111 4.449 4.340 -0.004 0.000 0.278 20 L C 0.431 177.281 176.870 -0.032 0.000 1.113 20 L CA -0.125 54.661 54.840 -0.089 0.000 0.849 20 L CB 0.142 42.091 42.059 -0.183 0.000 1.155 20 L HN 0.441 nan 8.230 nan 0.000 0.452 21 Q N 5.835 125.686 119.800 0.085 0.000 2.288 21 Q HA 0.414 4.751 4.340 -0.004 0.000 0.258 21 Q C -0.905 175.224 176.000 0.215 0.000 0.957 21 Q CA 0.025 55.971 55.803 0.238 0.000 0.919 21 Q CB 1.742 30.754 28.738 0.457 0.000 1.185 21 Q HN 0.575 nan 8.270 nan 0.000 0.408 22 I N 3.148 123.777 120.570 0.098 0.000 2.418 22 I HA 0.318 4.486 4.170 -0.004 0.000 0.287 22 I C -0.283 175.842 176.117 0.013 0.000 1.008 22 I CA -1.122 60.206 61.300 0.047 0.000 1.104 22 I CB 1.586 39.593 38.000 0.012 0.000 1.264 22 I HN 0.292 nan 8.210 nan 0.000 0.438 23 V N 2.271 122.127 119.914 -0.095 0.000 2.547 23 V HA 0.814 4.932 4.120 -0.004 0.000 0.299 23 V C 0.575 176.697 176.094 0.046 0.000 1.040 23 V CA -0.576 61.666 62.300 -0.098 0.000 0.913 23 V CB 1.256 32.796 31.823 -0.471 0.000 0.992 23 V HN 0.795 nan 8.190 nan 0.000 0.449 24 G N 2.479 111.368 108.800 0.149 0.000 2.441 24 G HA2 0.502 4.460 3.960 -0.004 0.000 0.243 24 G HA3 0.502 4.460 3.960 -0.004 0.000 0.243 24 G C 0.166 175.144 174.900 0.129 0.000 1.281 24 G CA 0.335 45.575 45.100 0.233 0.000 0.854 24 G HN 1.413 nan 8.290 nan 0.000 0.560 25 T N 0.761 115.378 114.554 0.105 0.000 2.864 25 T HA 0.280 4.628 4.350 -0.004 0.000 0.299 25 T C 0.991 175.722 174.700 0.052 0.000 1.011 25 T CA -0.648 61.519 62.100 0.111 0.000 0.975 25 T CB 1.465 70.394 68.868 0.101 0.000 0.962 25 T HN 0.203 nan 8.240 nan 0.000 0.448 26 I N 2.710 123.316 120.570 0.059 0.000 2.454 26 I HA 0.039 4.207 4.170 -0.004 0.000 0.254 26 I C 0.398 176.457 176.117 -0.097 0.000 1.156 26 I CA 1.141 62.402 61.300 -0.065 0.000 1.433 26 I CB -0.398 37.578 38.000 -0.040 0.000 1.082 26 I HN 0.948 nan 8.210 nan 0.000 0.432 27 N N -2.093 116.555 118.700 -0.087 0.000 3.106 27 N HA 0.403 5.141 4.740 -0.004 0.000 0.253 27 N C 0.378 175.875 175.510 -0.023 0.000 1.506 27 N CA -0.138 52.862 53.050 -0.083 0.000 0.876 27 N CB 0.310 38.717 38.487 -0.134 0.000 1.452 27 N HN -0.193 nan 8.380 nan 0.000 0.542 28 A N -0.039 122.773 122.820 -0.013 0.000 1.940 28 A HA -0.228 4.089 4.320 -0.004 0.000 0.219 28 A C 1.787 179.405 177.584 0.057 0.000 1.176 28 A CA 1.822 53.872 52.037 0.022 0.000 0.631 28 A CB -1.110 17.897 19.000 0.012 0.000 0.814 28 A HN 0.785 nan 8.150 nan 0.000 0.446 29 N N -0.659 118.073 118.700 0.052 0.000 2.069 29 N HA -0.224 4.513 4.740 -0.004 0.000 0.191 29 N C 1.588 177.245 175.510 0.245 0.000 1.031 29 N CA 1.871 54.995 53.050 0.123 0.000 0.852 29 N CB -0.380 38.174 38.487 0.111 0.000 1.018 29 N HN 0.584 nan 8.380 nan 0.000 0.423 30 H N 0.350 119.448 119.070 0.046 0.000 2.457 30 H HA 0.140 4.694 4.556 -0.004 0.000 0.294 30 H C 1.918 177.278 175.328 0.054 0.000 1.064 30 H CA 0.953 57.033 56.048 0.052 0.000 1.330 30 H CB -0.491 29.304 29.762 0.056 0.000 1.395 30 H HN 0.371 nan 8.280 nan 0.000 0.541 31 A N 0.636 123.559 122.820 0.171 0.000 1.898 31 A HA -0.086 4.231 4.320 -0.004 0.000 0.216 31 A C 2.440 180.093 177.584 0.116 0.000 1.181 31 A CA 1.065 53.174 52.037 0.120 0.000 0.620 31 A CB -0.729 18.326 19.000 0.092 0.000 0.819 31 A HN 0.335 nan 8.150 nan 0.000 0.442 32 L N -0.658 120.633 121.223 0.113 0.000 2.093 32 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 32 L C 2.526 179.457 176.870 0.102 0.000 1.085 32 L CA 0.886 55.787 54.840 0.102 0.000 0.755 32 L CB -0.547 41.569 42.059 0.095 0.000 0.904 32 L HN 0.365 nan 8.230 nan 0.000 0.435 33 L N -0.330 120.954 121.223 0.101 0.000 2.046 33 L HA -0.187 4.150 4.340 -0.004 0.000 0.208 33 L C 2.883 179.812 176.870 0.099 0.000 1.077 33 L CA 1.140 56.022 54.840 0.071 0.000 0.747 33 L CB -0.695 41.366 42.059 0.003 0.000 0.896 33 L HN 0.250 nan 8.230 nan 0.000 0.432 34 A N -0.527 122.366 122.820 0.122 0.000 1.930 34 A HA -0.271 4.046 4.320 -0.004 0.000 0.217 34 A C 2.256 180.002 177.584 0.270 0.000 1.175 34 A CA 1.754 53.916 52.037 0.210 0.000 0.627 34 A CB -0.502 18.561 19.000 0.104 0.000 0.815 34 A HN 0.490 nan 8.150 nan 0.000 0.443 35 Q N -0.463 119.440 119.800 0.171 0.000 2.079 35 Q HA -0.153 4.185 4.340 -0.004 0.000 0.200 35 Q C 2.195 178.257 176.000 0.102 0.000 0.974 35 Q CA 1.454 57.341 55.803 0.140 0.000 0.840 35 Q CB -0.100 28.702 28.738 0.108 0.000 0.898 35 Q HN 0.648 nan 8.270 nan 0.000 0.430 36 R N -0.387 120.168 120.500 0.091 0.000 2.189 36 R HA -0.044 4.294 4.340 -0.004 0.000 0.223 36 R C 1.969 178.294 176.300 0.042 0.000 1.092 36 R CA 0.912 57.050 56.100 0.062 0.000 0.989 36 R CB -0.123 30.215 30.300 0.063 0.000 0.876 36 R HN 0.250 nan 8.270 nan 0.000 0.457 37 A N -0.258 122.602 122.820 0.065 0.000 2.208 37 A HA 0.198 4.516 4.320 -0.004 0.000 0.209 37 A C 1.467 178.975 177.584 -0.126 0.000 1.161 37 A CA 0.916 52.958 52.037 0.009 0.000 0.782 37 A CB 0.030 19.096 19.000 0.110 0.000 0.816 37 A HN 0.440 nan 8.150 nan 0.000 0.477 38 G N -2.687 106.068 108.800 -0.075 0.000 2.179 38 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.220 38 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.220 38 G C 0.026 174.828 174.900 -0.163 0.000 0.990 38 G CA 0.005 45.022 45.100 -0.139 0.000 0.646 38 G HN 0.359 nan 8.290 nan 0.000 0.517 39 Y N 0.938 121.250 120.300 0.021 0.000 2.480 39 Y HA 0.359 4.906 4.550 -0.006 0.000 0.338 39 Y C 1.751 177.671 175.900 0.032 0.000 1.220 39 Y CA 0.679 58.797 58.100 0.030 0.000 1.430 39 Y CB 0.639 39.129 38.460 0.050 0.000 1.311 39 Y HN 0.079 nan 8.280 nan 0.000 0.575 40 Q N 1.286 121.196 119.800 0.182 0.000 2.247 40 Q HA 0.428 4.765 4.340 -0.004 0.000 0.211 40 Q C -0.323 175.744 176.000 0.111 0.000 0.861 40 Q CA 0.202 56.066 55.803 0.101 0.000 0.949 40 Q CB 0.883 29.638 28.738 0.028 0.000 1.115 40 Q HN 0.646 nan 8.270 nan 0.000 0.507 41 A N 0.888 123.805 122.820 0.161 0.000 2.589 41 A HA 0.718 5.035 4.320 -0.004 0.000 0.296 41 A C -0.928 176.772 177.584 0.195 0.000 1.062 41 A CA -0.778 51.374 52.037 0.191 0.000 0.686 41 A CB 1.119 20.214 19.000 0.158 0.000 1.282 41 A HN 0.191 nan 8.150 nan 0.000 0.404 42 I N -1.843 118.854 120.570 0.211 0.000 3.239 42 I HA 0.880 5.047 4.170 -0.004 0.000 0.314 42 I C -1.089 175.175 176.117 0.244 0.000 1.126 42 I CA -1.121 60.282 61.300 0.171 0.000 0.973 42 I CB 2.148 40.224 38.000 0.127 0.000 1.252 42 I HN 0.725 nan 8.210 nan 0.000 0.463 43 Y N 2.375 122.702 120.300 0.045 0.000 2.477 43 Y HA 0.682 5.232 4.550 -0.001 0.000 0.347 43 Y C -1.797 174.118 175.900 0.025 0.000 0.981 43 Y CA -1.240 56.883 58.100 0.038 0.000 1.033 43 Y CB 2.114 40.599 38.460 0.040 0.000 1.245 43 Y HN 0.636 nan 8.280 nan 0.000 0.455 44 L N 5.663 126.587 121.223 -0.498 0.000 2.283 44 L HA 0.487 4.824 4.340 -0.004 0.000 0.281 44 L C -0.406 175.969 176.870 -0.826 0.000 1.033 44 L CA -0.086 54.481 54.840 -0.455 0.000 0.848 44 L CB 0.733 42.636 42.059 -0.260 0.000 1.226 44 L HN 0.629 nan 8.230 nan 0.000 0.429 45 S N 2.860 118.201 115.700 -0.599 0.000 2.531 45 S HA 0.363 4.831 4.470 -0.004 0.000 0.279 45 S C 1.450 175.942 174.600 -0.179 0.000 1.305 45 S CA 0.151 58.141 58.200 -0.350 0.000 1.058 45 S CB 1.086 64.298 63.200 0.021 0.000 0.899 45 S HN 0.890 nan 8.310 nan 0.000 0.493 46 G N 3.855 112.613 108.800 -0.071 0.000 2.408 46 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.217 46 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.217 46 G C 1.334 176.238 174.900 0.007 0.000 1.150 46 G CA 0.550 45.645 45.100 -0.010 0.000 0.776 46 G HN 0.906 nan 8.290 nan 0.000 0.542 47 G N 0.619 109.444 108.800 0.041 0.000 2.443 47 G HA2 0.111 4.068 3.960 -0.004 0.000 0.219 47 G HA3 0.111 4.068 3.960 -0.004 0.000 0.219 47 G C 1.660 176.527 174.900 -0.055 0.000 1.131 47 G CA 1.279 46.404 45.100 0.042 0.000 0.775 47 G HN 0.545 nan 8.290 nan 0.000 0.547 48 G N 0.311 109.019 108.800 -0.152 0.000 2.408 48 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.215 48 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.215 48 G C 1.723 176.445 174.900 -0.297 0.000 1.156 48 G CA 0.980 45.843 45.100 -0.396 0.000 0.793 48 G HN 0.278 nan 8.290 nan 0.000 0.535 49 V N 1.538 121.352 119.914 -0.167 0.000 2.343 49 V HA -0.123 3.994 4.120 -0.004 0.000 0.247 49 V C 3.270 179.323 176.094 -0.068 0.000 1.051 49 V CA 2.074 64.307 62.300 -0.111 0.000 1.036 49 V CB -0.727 31.053 31.823 -0.071 0.000 0.654 49 V HN 0.470 nan 8.190 nan 0.000 0.451 50 A N 0.018 122.815 122.820 -0.038 0.000 1.832 50 A HA -0.053 4.265 4.320 -0.004 0.000 0.214 50 A C 2.398 179.991 177.584 0.015 0.000 1.200 50 A CA 2.038 54.077 52.037 0.004 0.000 0.610 50 A CB -0.994 18.024 19.000 0.030 0.000 0.842 50 A HN 0.548 nan 8.150 nan 0.000 0.444 51 A N -1.052 121.781 122.820 0.022 0.000 1.969 51 A HA 0.234 4.552 4.320 -0.004 0.000 0.218 51 A C 2.242 179.923 177.584 0.163 0.000 1.169 51 A CA 1.903 54.008 52.037 0.114 0.000 0.635 51 A CB -1.003 18.126 19.000 0.215 0.000 0.810 51 A HN 0.677 nan 8.150 nan 0.000 0.445 52 G N -1.385 107.400 108.800 -0.024 0.000 2.564 52 G HA2 0.054 4.011 3.960 -0.004 0.000 0.212 52 G HA3 0.054 4.011 3.960 -0.004 0.000 0.212 52 G C 1.749 176.667 174.900 0.031 0.000 1.199 52 G CA 0.965 46.084 45.100 0.031 0.000 0.832 52 G HN 0.436 nan 8.290 nan 0.000 0.565 53 S N 0.411 116.085 115.700 -0.043 0.000 2.402 53 S HA 0.091 4.559 4.470 -0.004 0.000 0.229 53 S C 2.072 176.672 174.600 0.001 0.000 1.021 53 S CA 0.689 58.875 58.200 -0.023 0.000 0.974 53 S CB -0.107 63.063 63.200 -0.050 0.000 0.800 53 S HN 0.239 nan 8.310 nan 0.000 0.484 54 L N -0.256 120.971 121.223 0.007 0.000 2.638 54 L HA 0.323 4.660 4.340 -0.004 0.000 0.232 54 L C 1.487 178.379 176.870 0.036 0.000 1.099 54 L CA 0.289 55.140 54.840 0.017 0.000 0.883 54 L CB -0.316 41.750 42.059 0.012 0.000 1.136 54 L HN 0.418 nan 8.230 nan 0.000 0.492 55 G N 1.679 110.514 108.800 0.058 0.000 2.221 55 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.265 55 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.265 55 G C -0.104 174.834 174.900 0.064 0.000 1.041 55 G CA 0.326 45.471 45.100 0.076 0.000 0.807 55 G HN 0.240 nan 8.290 nan 0.000 0.502 56 L N -0.901 120.358 121.223 0.059 0.000 2.323 56 L HA 0.584 4.921 4.340 -0.004 0.000 0.265 56 L C -2.136 174.770 176.870 0.060 0.000 1.012 56 L CA -2.771 52.101 54.840 0.052 0.000 0.820 56 L CB 2.061 44.144 42.059 0.040 0.000 1.334 56 L HN -0.167 nan 8.230 nan 0.000 0.427 57 P HA -0.004 nan 4.420 nan 0.000 0.269 57 P C -1.003 176.331 177.300 0.056 0.000 1.215 57 P CA -0.195 62.941 63.100 0.059 0.000 0.780 57 P CB 0.436 32.165 31.700 0.049 0.000 0.898 58 D N 2.344 122.782 120.400 0.063 0.000 2.551 58 D HA 0.105 4.742 4.640 -0.004 0.000 0.223 58 D C -0.360 175.968 176.300 0.047 0.000 1.144 58 D CA 0.373 54.408 54.000 0.059 0.000 1.025 58 D CB -1.014 39.831 40.800 0.075 0.000 1.085 58 D HN 0.220 nan 8.370 nan 0.000 0.506 59 L N 1.611 122.857 121.223 0.038 0.000 3.186 59 L HA 0.344 4.681 4.340 -0.004 0.000 0.317 59 L C 1.238 178.120 176.870 0.019 0.000 1.296 59 L CA -0.421 54.434 54.840 0.026 0.000 0.870 59 L CB 0.713 42.788 42.059 0.027 0.000 1.302 59 L HN 0.449 nan 8.230 nan 0.000 0.590 60 G N 0.331 109.141 108.800 0.018 0.000 2.160 60 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.251 60 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.251 60 G C 0.654 175.583 174.900 0.047 0.000 1.008 60 G CA 0.788 45.897 45.100 0.014 0.000 0.724 60 G HN 0.465 nan 8.290 nan 0.000 0.514 61 I N 1.011 121.614 120.570 0.055 0.000 2.585 61 I HA 0.056 4.224 4.170 -0.004 0.000 0.254 61 I C 2.001 178.163 176.117 0.075 0.000 1.129 61 I CA 0.864 62.197 61.300 0.056 0.000 1.455 61 I CB -0.315 37.711 38.000 0.042 0.000 1.111 61 I HN 0.426 nan 8.210 nan 0.000 0.433 62 S N 1.417 117.174 115.700 0.095 0.000 2.573 62 S HA 0.189 4.657 4.470 -0.004 0.000 0.277 62 S C 0.305 175.005 174.600 0.166 0.000 1.346 62 S CA -0.503 57.758 58.200 0.101 0.000 1.034 62 S CB 0.555 63.816 63.200 0.103 0.000 0.879 62 S HN 0.388 nan 8.310 nan 0.000 0.528 63 T N -0.205 114.371 114.554 0.037 0.000 2.937 63 T HA 0.476 4.824 4.350 -0.004 0.000 0.283 63 T C 0.949 175.353 174.700 -0.493 0.000 1.012 63 T CA -0.815 61.248 62.100 -0.060 0.000 0.997 63 T CB 0.863 69.691 68.868 -0.067 0.000 1.136 63 T HN 0.512 nan 8.240 nan 0.000 0.551 64 L N 0.640 121.360 121.223 -0.838 0.000 2.042 64 L HA -0.057 4.280 4.340 -0.004 0.000 0.210 64 L C 1.992 178.536 176.870 -0.543 0.000 1.076 64 L CA 2.008 56.159 54.840 -1.147 0.000 0.749 64 L CB -1.121 40.523 42.059 -0.692 0.000 0.893 64 L HN 0.757 nan 8.230 nan 0.000 0.432 65 D N -0.579 119.630 120.400 -0.318 0.000 2.178 65 D HA -0.177 4.460 4.640 -0.004 0.000 0.202 65 D C 1.532 177.733 176.300 -0.165 0.000 0.974 65 D CA 1.368 55.250 54.000 -0.197 0.000 0.841 65 D CB -0.052 40.670 40.800 -0.130 0.000 0.953 65 D HN 0.511 nan 8.370 nan 0.000 0.478 66 D N 0.710 121.011 120.400 -0.166 0.000 2.117 66 D HA -0.105 4.533 4.640 -0.004 0.000 0.197 66 D C 2.361 178.587 176.300 -0.124 0.000 0.987 66 D CA 0.554 54.485 54.000 -0.114 0.000 0.829 66 D CB -0.014 40.737 40.800 -0.082 0.000 0.961 66 D HN 0.108 nan 8.370 nan 0.000 0.460 67 V N 1.319 121.125 119.914 -0.179 0.000 2.323 67 V HA -0.177 3.940 4.120 -0.004 0.000 0.244 67 V C 2.712 178.726 176.094 -0.133 0.000 1.041 67 V CA 0.920 63.130 62.300 -0.150 0.000 1.025 67 V CB -0.478 31.243 31.823 -0.170 0.000 0.656 67 V HN 0.164 nan 8.190 nan 0.000 0.451 68 L N -0.131 120.997 121.223 -0.159 0.000 2.079 68 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 68 L C 2.645 179.465 176.870 -0.083 0.000 1.081 68 L CA 1.919 56.691 54.840 -0.114 0.000 0.752 68 L CB -1.049 40.936 42.059 -0.123 0.000 0.896 68 L HN 0.361 nan 8.230 nan 0.000 0.433 69 T N -0.860 113.643 114.554 -0.085 0.000 2.684 69 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 69 T C 1.434 176.101 174.700 -0.055 0.000 1.036 69 T CA 1.675 63.737 62.100 -0.063 0.000 1.148 69 T CB -0.212 68.619 68.868 -0.061 0.000 0.863 69 T HN 0.317 nan 8.240 nan 0.000 0.436 70 D N 0.598 120.959 120.400 -0.064 0.000 2.183 70 D HA 0.062 4.700 4.640 -0.004 0.000 0.203 70 D C 2.035 178.306 176.300 -0.048 0.000 0.969 70 D CA 0.494 54.459 54.000 -0.058 0.000 0.842 70 D CB -0.306 40.450 40.800 -0.074 0.000 0.957 70 D HN 0.372 nan 8.370 nan 0.000 0.484 71 I N 0.605 121.145 120.570 -0.050 0.000 2.179 71 I HA -0.240 3.927 4.170 -0.004 0.000 0.242 71 I C 2.411 178.519 176.117 -0.015 0.000 1.088 71 I CA 1.037 62.319 61.300 -0.031 0.000 1.357 71 I CB -0.106 37.877 38.000 -0.028 0.000 1.051 71 I HN -0.077 nan 8.210 nan 0.000 0.409 72 R N 0.462 120.949 120.500 -0.023 0.000 2.081 72 R HA -0.121 4.217 4.340 -0.004 0.000 0.235 72 R C 2.472 178.768 176.300 -0.007 0.000 1.131 72 R CA 1.208 57.300 56.100 -0.013 0.000 0.960 72 R CB -0.344 29.943 30.300 -0.021 0.000 0.856 72 R HN 0.341 nan 8.270 nan 0.000 0.436 73 R N 0.464 120.956 120.500 -0.015 0.000 2.083 73 R HA -0.123 4.215 4.340 -0.004 0.000 0.237 73 R C 2.321 178.621 176.300 0.001 0.000 1.137 73 R CA 1.560 57.654 56.100 -0.010 0.000 0.951 73 R CB -0.394 29.894 30.300 -0.020 0.000 0.851 73 R HN 0.232 nan 8.270 nan 0.000 0.434 74 I N 0.140 120.711 120.570 0.002 0.000 2.163 74 I HA -0.236 3.931 4.170 -0.004 0.000 0.240 74 I C 2.516 178.652 176.117 0.031 0.000 1.081 74 I CA 1.705 63.016 61.300 0.018 0.000 1.353 74 I CB -0.511 37.498 38.000 0.015 0.000 1.054 74 I HN 0.331 nan 8.210 nan 0.000 0.407 75 T N -2.808 111.764 114.554 0.031 0.000 3.035 75 T HA -0.094 4.254 4.350 -0.004 0.000 0.268 75 T C 1.378 176.099 174.700 0.036 0.000 1.109 75 T CA 0.865 62.991 62.100 0.043 0.000 1.119 75 T CB -0.343 68.556 68.868 0.052 0.000 0.900 75 T HN 0.163 nan 8.240 nan 0.000 0.503 76 D N 0.617 121.033 120.400 0.026 0.000 2.219 76 D HA 0.013 4.651 4.640 -0.004 0.000 0.205 76 D C 1.949 178.267 176.300 0.031 0.000 0.970 76 D CA 0.532 54.546 54.000 0.024 0.000 0.851 76 D CB 0.064 40.874 40.800 0.016 0.000 0.943 76 D HN 0.385 nan 8.370 nan 0.000 0.488 77 V N -0.957 118.978 119.914 0.034 0.000 3.484 77 V HA 0.175 4.292 4.120 -0.004 0.000 0.252 77 V C 0.123 176.247 176.094 0.049 0.000 1.282 77 V CA 0.061 62.387 62.300 0.043 0.000 1.104 77 V CB 1.036 32.883 31.823 0.041 0.000 0.868 77 V HN 0.187 nan 8.190 nan 0.000 0.457 78 C N 1.308 120.638 119.300 0.050 0.000 2.303 78 C HA 0.558 5.016 4.460 -0.004 0.000 0.326 78 C C 2.003 177.026 174.990 0.056 0.000 1.285 78 C CA 0.163 59.217 59.018 0.059 0.000 1.675 78 C CB 0.777 28.560 27.740 0.071 0.000 2.289 78 C HN 0.621 nan 8.230 nan 0.000 0.512 79 S N 5.187 120.915 115.700 0.046 0.000 2.603 79 S HA 0.138 4.606 4.470 -0.004 0.000 0.220 79 S C 0.414 175.058 174.600 0.072 0.000 0.967 79 S CA 0.051 58.267 58.200 0.027 0.000 0.920 79 S CB -0.432 62.758 63.200 -0.017 0.000 0.773 79 S HN 0.757 nan 8.310 nan 0.000 0.529 80 L N 3.094 124.376 121.223 0.099 0.000 2.426 80 L HA 0.329 4.667 4.340 -0.004 0.000 0.271 80 L C -2.033 174.938 176.870 0.168 0.000 1.169 80 L CA -2.061 52.860 54.840 0.134 0.000 0.836 80 L CB 0.032 42.173 42.059 0.137 0.000 1.112 80 L HN 0.081 nan 8.230 nan 0.000 0.465 81 P HA 0.054 nan 4.420 nan 0.000 0.267 81 P C -0.919 176.522 177.300 0.234 0.000 1.205 81 P CA -0.311 62.939 63.100 0.250 0.000 0.765 81 P CB 1.225 33.131 31.700 0.342 0.000 0.828 82 L N 5.151 126.465 121.223 0.152 0.000 2.280 82 L HA 0.410 4.747 4.340 -0.004 0.000 0.287 82 L C -0.759 176.117 176.870 0.011 0.000 1.023 82 L CA -0.952 53.951 54.840 0.104 0.000 0.819 82 L CB 1.073 43.177 42.059 0.075 0.000 1.212 82 L HN 0.206 nan 8.230 nan 0.000 0.420 83 L N 6.519 127.755 121.223 0.023 0.000 2.292 83 L HA 0.655 4.993 4.340 -0.004 0.000 0.284 83 L C -0.967 175.906 176.870 0.005 0.000 1.065 83 L CA 0.051 54.849 54.840 -0.071 0.000 0.806 83 L CB 1.449 43.514 42.059 0.011 0.000 1.175 83 L HN 0.426 nan 8.230 nan 0.000 0.431 84 V N 3.973 123.831 119.914 -0.092 0.000 2.555 84 V HA 0.337 4.454 4.120 -0.004 0.000 0.302 84 V C -0.546 175.359 176.094 -0.315 0.000 1.038 84 V CA -0.828 61.355 62.300 -0.194 0.000 0.887 84 V CB 1.638 33.408 31.823 -0.088 0.000 0.991 84 V HN 0.755 nan 8.190 nan 0.000 0.434 85 D N 3.534 123.667 120.400 -0.447 0.000 2.339 85 D HA 0.369 5.007 4.640 -0.004 0.000 0.256 85 D C 0.465 176.613 176.300 -0.254 0.000 1.214 85 D CA -0.006 53.663 54.000 -0.553 0.000 0.877 85 D CB 1.767 42.441 40.800 -0.210 0.000 1.111 85 D HN 0.676 nan 8.370 nan 0.000 0.478 86 A N 4.117 126.783 122.820 -0.257 0.000 2.535 86 A HA 0.182 4.500 4.320 -0.004 0.000 0.273 86 A C 0.984 178.408 177.584 -0.267 0.000 1.267 86 A CA -0.203 51.816 52.037 -0.029 0.000 0.940 86 A CB 0.055 19.082 19.000 0.044 0.000 1.101 86 A HN 0.655 nan 8.150 nan 0.000 0.521 87 D N 0.112 120.377 120.400 -0.225 0.000 3.910 87 D HA -0.299 4.338 4.640 -0.004 0.000 0.153 87 D C 1.071 177.217 176.300 -0.257 0.000 0.802 87 D CA 2.492 56.338 54.000 -0.257 0.000 1.009 87 D CB -0.970 39.570 40.800 -0.433 0.000 0.453 87 D HN 0.784 nan 8.370 nan 0.000 0.422 88 I N -2.598 117.756 120.570 -0.360 0.000 3.976 88 I HA 0.504 4.672 4.170 -0.004 0.000 0.337 88 I C 1.262 177.239 176.117 -0.232 0.000 1.359 88 I CA 0.619 61.773 61.300 -0.244 0.000 1.098 88 I CB 0.560 38.446 38.000 -0.189 0.000 1.027 88 I HN 0.584 nan 8.210 nan 0.000 0.394 89 G N 1.060 109.664 108.800 -0.326 0.000 2.184 89 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.206 89 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.206 89 G C 0.188 175.094 174.900 0.010 0.000 0.995 89 G CA -0.241 44.789 45.100 -0.116 0.000 0.651 89 G HN 0.315 nan 8.290 nan 0.000 0.511 90 F N -1.069 118.872 119.950 -0.014 0.000 2.983 90 F HA 0.134 4.659 4.527 -0.003 0.000 0.288 90 F C 1.184 176.982 175.800 -0.003 0.000 0.980 90 F CA 1.739 59.733 58.000 -0.010 0.000 0.965 90 F CB -1.310 37.683 39.000 -0.012 0.000 0.967 90 F HN 1.639 nan 8.300 nan 0.000 0.800 91 G N -0.880 107.962 108.800 0.070 0.000 2.328 91 G HA2 0.455 4.413 3.960 -0.004 0.000 0.299 91 G HA3 0.455 4.413 3.960 -0.004 0.000 0.299 91 G C 0.041 174.946 174.900 0.007 0.000 1.435 91 G CA -0.306 44.830 45.100 0.059 0.000 0.865 91 G HN 0.668 nan 8.290 nan 0.000 0.601 92 S N -1.523 114.180 115.700 0.006 0.000 2.556 92 S HA 0.515 4.982 4.470 -0.004 0.000 0.216 92 S C 1.011 175.582 174.600 -0.048 0.000 0.970 92 S CA 0.908 59.096 58.200 -0.021 0.000 0.912 92 S CB -0.055 63.138 63.200 -0.013 0.000 0.790 92 S HN 1.963 nan 8.310 nan 0.000 0.504 93 S N -0.382 115.287 115.700 -0.053 0.000 2.697 93 S HA 0.814 5.282 4.470 -0.004 0.000 0.289 93 S C 0.896 175.407 174.600 -0.148 0.000 1.149 93 S CA -0.330 57.786 58.200 -0.140 0.000 0.850 93 S CB 1.046 64.116 63.200 -0.217 0.000 1.151 93 S HN 0.285 nan 8.310 nan 0.000 0.491 94 A N 0.384 123.041 122.820 -0.273 0.000 2.019 94 A HA 0.118 4.435 4.320 -0.004 0.000 0.219 94 A C 1.532 179.089 177.584 -0.045 0.000 1.164 94 A CA 1.300 53.226 52.037 -0.186 0.000 0.644 94 A CB -1.144 17.714 19.000 -0.238 0.000 0.805 94 A HN 0.739 nan 8.150 nan 0.000 0.449 95 F N 0.841 120.793 119.950 0.004 0.000 2.186 95 F HA -0.117 4.408 4.527 -0.004 0.000 0.299 95 F C 2.251 178.058 175.800 0.011 0.000 1.090 95 F CA 0.773 58.776 58.000 0.005 0.000 1.307 95 F CB -0.882 38.120 39.000 0.003 0.000 1.019 95 F HN 0.265 nan 8.300 nan 0.000 0.489 96 N N 0.359 119.170 118.700 0.184 0.000 2.171 96 N HA -0.104 4.633 4.740 -0.004 0.000 0.184 96 N C 2.157 177.734 175.510 0.111 0.000 1.021 96 N CA 1.243 54.373 53.050 0.132 0.000 0.854 96 N CB -0.527 38.023 38.487 0.106 0.000 0.994 96 N HN 0.142 nan 8.380 nan 0.000 0.426 97 V N 1.971 121.930 119.914 0.076 0.000 2.343 97 V HA -0.192 3.925 4.120 -0.004 0.000 0.247 97 V C 2.535 178.673 176.094 0.073 0.000 1.051 97 V CA 1.825 64.162 62.300 0.062 0.000 1.036 97 V CB -0.912 30.923 31.823 0.020 0.000 0.654 97 V HN 0.270 nan 8.190 nan 0.000 0.451 98 A N -0.059 122.810 122.820 0.082 0.000 1.902 98 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 98 A C 2.406 180.019 177.584 0.048 0.000 1.181 98 A CA 2.041 54.121 52.037 0.071 0.000 0.623 98 A CB -0.575 18.487 19.000 0.104 0.000 0.818 98 A HN 0.477 nan 8.150 nan 0.000 0.443 99 R N -0.893 119.644 120.500 0.063 0.000 2.096 99 R HA -0.114 4.224 4.340 -0.004 0.000 0.235 99 R C 2.124 178.433 176.300 0.014 0.000 1.127 99 R CA 1.937 58.054 56.100 0.028 0.000 0.968 99 R CB -0.504 29.818 30.300 0.036 0.000 0.861 99 R HN 0.504 nan 8.270 nan 0.000 0.440 100 T N 0.153 114.740 114.554 0.055 0.000 2.708 100 T HA -0.106 4.242 4.350 -0.004 0.000 0.266 100 T C 1.789 176.505 174.700 0.026 0.000 1.037 100 T CA 1.499 63.642 62.100 0.071 0.000 1.146 100 T CB -0.131 68.853 68.868 0.194 0.000 0.865 100 T HN 0.030 nan 8.240 nan 0.000 0.435 101 V N 1.501 121.427 119.914 0.020 0.000 2.261 101 V HA -0.185 3.933 4.120 -0.004 0.000 0.246 101 V C 2.460 178.434 176.094 -0.200 0.000 1.047 101 V CA 1.649 63.920 62.300 -0.048 0.000 1.015 101 V CB -0.475 31.349 31.823 0.003 0.000 0.642 101 V HN 0.470 nan 8.190 nan 0.000 0.446 102 K N -0.030 120.291 120.400 -0.131 0.000 2.057 102 K HA -0.138 4.179 4.320 -0.004 0.000 0.207 102 K C 2.411 178.919 176.600 -0.155 0.000 1.049 102 K CA 1.737 57.932 56.287 -0.153 0.000 0.931 102 K CB -0.337 32.110 32.500 -0.087 0.000 0.714 102 K HN 0.358 nan 8.250 nan 0.000 0.440 103 S N 1.056 116.690 115.700 -0.111 0.000 2.368 103 S HA -0.062 4.406 4.470 -0.004 0.000 0.224 103 S C 1.919 176.452 174.600 -0.111 0.000 1.029 103 S CA 1.189 59.330 58.200 -0.099 0.000 0.988 103 S CB -0.071 63.080 63.200 -0.081 0.000 0.838 103 S HN 0.247 nan 8.310 nan 0.000 0.462 104 M N 0.455 119.983 119.600 -0.121 0.000 2.254 104 M HA 0.012 4.489 4.480 -0.004 0.000 0.265 104 M C 1.896 178.101 176.300 -0.159 0.000 1.066 104 M CA 1.174 56.421 55.300 -0.087 0.000 1.123 104 M CB -0.524 32.085 32.600 0.015 0.000 1.388 104 M HN 0.271 nan 8.290 nan 0.000 0.425 105 I N 0.299 120.636 120.570 -0.389 0.000 2.179 105 I HA -0.313 3.854 4.170 -0.004 0.000 0.242 105 I C 2.574 178.584 176.117 -0.178 0.000 1.088 105 I CA 1.357 62.389 61.300 -0.447 0.000 1.357 105 I CB -0.428 37.207 38.000 -0.609 0.000 1.051 105 I HN 0.300 nan 8.210 nan 0.000 0.409 106 K N 1.504 121.816 120.400 -0.147 0.000 2.097 106 K HA -0.158 4.159 4.320 -0.004 0.000 0.206 106 K C 2.053 178.623 176.600 -0.049 0.000 1.049 106 K CA 1.438 57.676 56.287 -0.082 0.000 0.933 106 K CB -0.089 32.366 32.500 -0.076 0.000 0.717 106 K HN 0.289 nan 8.250 nan 0.000 0.442 107 A N 0.012 122.801 122.820 -0.051 0.000 2.172 107 A HA 0.091 4.408 4.320 -0.004 0.000 0.216 107 A C 1.470 179.055 177.584 0.001 0.000 1.154 107 A CA 1.276 53.296 52.037 -0.028 0.000 0.701 107 A CB -0.436 18.542 19.000 -0.037 0.000 0.789 107 A HN 0.630 nan 8.150 nan 0.000 0.465 108 G N -2.846 105.964 108.800 0.015 0.000 2.192 108 G HA2 0.205 4.162 3.960 -0.004 0.000 0.193 108 G HA3 0.205 4.162 3.960 -0.004 0.000 0.193 108 G C 0.378 175.342 174.900 0.106 0.000 0.999 108 G CA 0.137 45.273 45.100 0.059 0.000 0.659 108 G HN 1.439 nan 8.290 nan 0.000 0.503 109 A N 0.129 123.026 122.820 0.129 0.000 2.366 109 A HA 0.820 5.137 4.320 -0.004 0.000 0.249 109 A C 1.566 179.351 177.584 0.335 0.000 1.084 109 A CA 0.992 53.156 52.037 0.211 0.000 0.794 109 A CB 0.747 19.897 19.000 0.250 0.000 1.034 109 A HN 1.662 nan 8.150 nan 0.000 0.491 110 A N 0.555 123.469 122.820 0.157 0.000 2.115 110 A HA 0.557 4.875 4.320 -0.004 0.000 0.211 110 A C 1.042 178.346 177.584 -0.466 0.000 1.169 110 A CA 1.216 53.268 52.037 0.025 0.000 0.787 110 A CB -0.227 18.777 19.000 0.006 0.000 0.858 110 A HN 2.165 nan 8.150 nan 0.000 0.474 111 G N -1.386 106.994 108.800 -0.700 0.000 2.441 111 G HA2 0.576 4.533 3.960 -0.004 0.000 0.294 111 G HA3 0.576 4.533 3.960 -0.004 0.000 0.294 111 G C -1.631 172.888 174.900 -0.634 0.000 1.393 111 G CA -0.003 44.309 45.100 -1.312 0.000 0.796 111 G HN 1.106 nan 8.290 nan 0.000 0.494 112 L N -2.225 118.716 121.223 -0.469 0.000 2.568 112 L HA 0.956 5.294 4.340 -0.004 0.000 0.257 112 L C -0.910 175.937 176.870 -0.039 0.000 1.024 112 L CA -1.401 53.354 54.840 -0.143 0.000 0.854 112 L CB 1.612 43.705 42.059 0.056 0.000 1.460 112 L HN 1.048 nan 8.230 nan 0.000 0.409 113 H N 0.027 119.127 119.070 0.051 0.000 2.637 113 H HA 0.883 5.438 4.556 -0.001 0.000 0.363 113 H C -0.813 174.532 175.328 0.028 0.000 1.131 113 H CA -1.011 55.076 56.048 0.066 0.000 1.183 113 H CB 1.487 31.360 29.762 0.184 0.000 1.637 113 H HN 0.951 nan 8.280 nan 0.000 0.531 114 I N -0.154 120.509 120.570 0.155 0.000 2.569 114 I HA 0.556 4.723 4.170 -0.004 0.000 0.296 114 I C -0.386 175.726 176.117 -0.008 0.000 1.028 114 I CA -1.135 60.186 61.300 0.035 0.000 1.082 114 I CB 2.380 40.359 38.000 -0.034 0.000 1.264 114 I HN 0.853 nan 8.210 nan 0.000 0.429 115 E N 3.221 123.384 120.200 -0.062 0.000 2.281 115 E HA 0.314 4.662 4.350 -0.004 0.000 0.257 115 E C -1.076 175.437 176.600 -0.145 0.000 0.971 115 E CA -0.676 55.650 56.400 -0.124 0.000 0.839 115 E CB 1.639 31.255 29.700 -0.140 0.000 1.238 115 E HN 0.736 nan 8.360 nan 0.000 0.412 116 D N -0.012 120.312 120.400 -0.125 0.000 2.395 116 D HA 0.033 4.670 4.640 -0.004 0.000 0.226 116 D C -0.060 176.203 176.300 -0.062 0.000 1.146 116 D CA -0.190 53.751 54.000 -0.099 0.000 0.830 116 D CB 0.029 40.821 40.800 -0.013 0.000 0.958 116 D HN 0.282 nan 8.370 nan 0.000 0.501 117 Q N 0.002 119.756 119.800 -0.077 0.000 2.317 117 Q HA 0.391 4.728 4.340 -0.004 0.000 0.229 117 Q C -0.277 175.687 176.000 -0.060 0.000 0.984 117 Q CA -0.742 55.024 55.803 -0.062 0.000 0.911 117 Q CB 1.977 30.675 28.738 -0.068 0.000 1.217 117 Q HN 0.036 nan 8.270 nan 0.000 0.501 118 V N 1.630 121.516 119.914 -0.045 0.000 2.509 118 V HA 0.174 4.292 4.120 -0.004 0.000 0.284 118 V C 1.357 177.425 176.094 -0.044 0.000 1.047 118 V CA 0.669 62.944 62.300 -0.041 0.000 0.952 118 V CB 0.548 32.354 31.823 -0.028 0.000 0.988 118 V HN 1.109 nan 8.190 nan 0.000 0.469 119 G N 4.490 113.262 108.800 -0.047 0.000 3.268 119 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.287 119 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.287 119 G C 0.856 175.730 174.900 -0.044 0.000 1.044 119 G CA 0.847 45.920 45.100 -0.045 0.000 0.970 119 G HN 1.577 nan 8.290 nan 0.000 1.131 120 A N 1.410 124.214 122.820 -0.026 0.000 2.906 120 A HA 0.562 4.879 4.320 -0.004 0.000 0.289 120 A C 0.785 178.356 177.584 -0.022 0.000 1.675 120 A CA 0.923 52.949 52.037 -0.018 0.000 1.372 120 A CB -0.398 18.599 19.000 -0.006 0.000 1.091 120 A HN 0.899 nan 8.150 nan 0.000 0.579 121 K N 1.530 121.908 120.400 -0.036 0.000 2.149 121 K HA 0.519 4.837 4.320 -0.004 0.000 0.245 121 K C 0.285 176.877 176.600 -0.013 0.000 1.024 121 K CA -0.165 56.102 56.287 -0.035 0.000 0.899 121 K CB 0.422 32.887 32.500 -0.058 0.000 1.038 121 K HN 0.711 nan 8.250 nan 0.000 0.496 122 R N -1.119 119.376 120.500 -0.008 0.000 2.869 122 R HA 0.499 4.837 4.340 -0.004 0.000 0.263 122 R C -0.804 175.510 176.300 0.023 0.000 1.066 122 R CA -1.016 55.093 56.100 0.015 0.000 0.960 122 R CB 0.988 31.299 30.300 0.018 0.000 1.221 122 R HN 0.679 nan 8.270 nan 0.000 0.474 123 S N -0.797 114.937 115.700 0.056 0.000 2.558 123 S HA 0.068 4.536 4.470 -0.004 0.000 0.288 123 S C 1.290 175.919 174.600 0.050 0.000 1.318 123 S CA 0.270 58.523 58.200 0.090 0.000 1.056 123 S CB 0.517 63.803 63.200 0.144 0.000 0.853 123 S HN 0.730 nan 8.310 nan 0.000 0.505 124 G N 2.421 111.233 108.800 0.021 0.000 2.559 124 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.216 124 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.216 124 G C 1.018 175.774 174.900 -0.239 0.000 1.126 124 G CA 0.269 45.292 45.100 -0.128 0.000 0.778 124 G HN 0.917 nan 8.290 nan 0.000 0.543 125 H N -0.198 118.898 119.070 0.044 0.000 2.520 125 H HA 0.248 4.801 4.556 -0.005 0.000 0.284 125 H C 0.486 175.843 175.328 0.048 0.000 1.037 125 H CA -0.055 56.025 56.048 0.052 0.000 1.168 125 H CB 0.680 30.487 29.762 0.074 0.000 1.497 125 H HN 0.087 nan 8.280 nan 0.000 0.547 126 R N 1.630 122.185 120.500 0.093 0.000 2.668 126 R HA 0.327 4.665 4.340 -0.004 0.000 0.279 126 R C -2.190 174.130 176.300 0.032 0.000 0.976 126 R CA -1.928 54.214 56.100 0.069 0.000 0.978 126 R CB 1.031 31.369 30.300 0.063 0.000 1.133 126 R HN 0.157 nan 8.270 nan 0.000 0.484 127 P HA 0.168 nan 4.420 nan 0.000 0.278 127 P C -0.749 176.557 177.300 0.010 0.000 1.266 127 P CA -0.357 62.754 63.100 0.017 0.000 0.807 127 P CB 0.543 32.255 31.700 0.021 0.000 1.094 128 N N -1.491 117.212 118.700 0.005 0.000 2.738 128 N HA -0.138 4.599 4.740 -0.004 0.000 0.249 128 N C -0.155 175.354 175.510 -0.002 0.000 1.047 128 N CA 0.978 54.029 53.050 0.002 0.000 0.707 128 N CB -1.377 37.114 38.487 0.006 0.000 0.937 128 N HN 0.616 nan 8.380 nan 0.000 0.545 129 K N -0.636 119.759 120.400 -0.008 0.000 2.098 129 K HA 0.782 5.100 4.320 -0.004 0.000 0.261 129 K C -0.030 176.561 176.600 -0.014 0.000 0.987 129 K CA -0.643 55.636 56.287 -0.014 0.000 0.916 129 K CB 1.727 34.212 32.500 -0.026 0.000 1.039 129 K HN 0.119 nan 8.250 nan 0.000 0.455 130 A N 2.858 125.668 122.820 -0.016 0.000 2.355 130 A HA 0.637 4.955 4.320 -0.004 0.000 0.317 130 A C -0.385 177.188 177.584 -0.017 0.000 1.094 130 A CA -1.121 50.908 52.037 -0.014 0.000 0.764 130 A CB 0.549 19.542 19.000 -0.011 0.000 1.230 130 A HN 0.863 nan 8.150 nan 0.000 0.448 131 I N 0.500 121.064 120.570 -0.010 0.000 2.740 131 I HA 0.808 4.976 4.170 -0.004 0.000 0.303 131 I C 0.143 176.260 176.117 -0.001 0.000 1.044 131 I CA -1.223 60.073 61.300 -0.007 0.000 1.064 131 I CB 1.799 39.804 38.000 0.008 0.000 1.249 131 I HN 0.526 nan 8.210 nan 0.000 0.433 132 V N 1.493 121.404 119.914 -0.005 0.000 3.264 132 V HA 0.456 4.573 4.120 -0.004 0.000 0.304 132 V C 0.846 176.952 176.094 0.021 0.000 1.086 132 V CA -0.192 62.106 62.300 -0.004 0.000 1.090 132 V CB 1.018 32.826 31.823 -0.024 0.000 1.112 132 V HN 1.049 nan 8.190 nan 0.000 0.472 133 S N 0.607 116.318 115.700 0.018 0.000 2.576 133 S HA 0.109 4.577 4.470 -0.004 0.000 0.272 133 S C 0.990 175.631 174.600 0.069 0.000 1.352 133 S CA 0.484 58.704 58.200 0.034 0.000 1.021 133 S CB 0.456 63.668 63.200 0.020 0.000 0.887 133 S HN 1.003 nan 8.310 nan 0.000 0.542 134 K N 0.816 121.272 120.400 0.094 0.000 2.032 134 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 134 K C 1.753 178.439 176.600 0.143 0.000 1.048 134 K CA 1.917 58.308 56.287 0.173 0.000 0.927 134 K CB -0.344 32.222 32.500 0.111 0.000 0.712 134 K HN 0.715 nan 8.250 nan 0.000 0.441 135 E N 0.685 120.928 120.200 0.073 0.000 2.085 135 E HA -0.218 4.129 4.350 -0.004 0.000 0.194 135 E C 1.791 178.402 176.600 0.018 0.000 0.994 135 E CA 1.521 57.947 56.400 0.044 0.000 0.801 135 E CB -0.139 29.575 29.700 0.023 0.000 0.743 135 E HN 0.374 nan 8.360 nan 0.000 0.453 136 E N 0.136 120.340 120.200 0.006 0.000 2.077 136 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 136 E C 1.871 178.436 176.600 -0.058 0.000 0.989 136 E CA 1.219 57.604 56.400 -0.026 0.000 0.800 136 E CB -0.175 29.509 29.700 -0.026 0.000 0.746 136 E HN 0.215 nan 8.360 nan 0.000 0.452 137 M N -0.505 119.053 119.600 -0.071 0.000 2.175 137 M HA -0.028 4.450 4.480 -0.004 0.000 0.264 137 M C 1.888 178.062 176.300 -0.211 0.000 1.063 137 M CA 1.134 56.306 55.300 -0.214 0.000 1.119 137 M CB -0.307 32.050 32.600 -0.404 0.000 1.377 137 M HN 0.082 nan 8.290 nan 0.000 0.415 138 V N 0.821 120.694 119.914 -0.068 0.000 2.392 138 V HA -0.292 3.825 4.120 -0.004 0.000 0.249 138 V C 1.888 177.962 176.094 -0.032 0.000 1.059 138 V CA 2.147 64.443 62.300 -0.007 0.000 1.051 138 V CB -0.982 30.883 31.823 0.071 0.000 0.658 138 V HN 0.443 nan 8.190 nan 0.000 0.455 139 D N -0.491 119.886 120.400 -0.040 0.000 2.178 139 D HA -0.105 4.533 4.640 -0.004 0.000 0.202 139 D C 2.401 178.665 176.300 -0.060 0.000 0.974 139 D CA 0.922 54.895 54.000 -0.044 0.000 0.841 139 D CB -0.183 40.588 40.800 -0.049 0.000 0.953 139 D HN 0.405 nan 8.370 nan 0.000 0.478 140 R N 0.263 120.712 120.500 -0.084 0.000 2.073 140 R HA -0.022 4.316 4.340 -0.004 0.000 0.234 140 R C 2.565 178.825 176.300 -0.068 0.000 1.134 140 R CA 0.730 56.778 56.100 -0.085 0.000 0.952 140 R CB -0.266 29.963 30.300 -0.118 0.000 0.850 140 R HN 0.211 nan 8.270 nan 0.000 0.433 141 I N 0.441 120.958 120.570 -0.088 0.000 2.179 141 I HA -0.300 3.868 4.170 -0.004 0.000 0.242 141 I C 2.484 178.595 176.117 -0.009 0.000 1.088 141 I CA 1.437 62.705 61.300 -0.053 0.000 1.357 141 I CB -0.271 37.687 38.000 -0.070 0.000 1.051 141 I HN 0.145 nan 8.210 nan 0.000 0.409 142 R N 0.670 121.165 120.500 -0.008 0.000 2.091 142 R HA -0.159 4.179 4.340 -0.004 0.000 0.238 142 R C 2.460 178.767 176.300 0.012 0.000 1.136 142 R CA 1.562 57.667 56.100 0.008 0.000 0.959 142 R CB -0.501 29.802 30.300 0.006 0.000 0.856 142 R HN 0.391 nan 8.270 nan 0.000 0.437 143 A N 1.069 123.888 122.820 -0.001 0.000 1.902 143 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 143 A C 2.345 179.946 177.584 0.028 0.000 1.181 143 A CA 1.679 53.721 52.037 0.009 0.000 0.623 143 A CB -0.606 18.386 19.000 -0.012 0.000 0.818 143 A HN 0.410 nan 8.150 nan 0.000 0.443 144 A N -0.632 122.205 122.820 0.028 0.000 1.873 144 A HA 0.030 4.347 4.320 -0.004 0.000 0.215 144 A C 2.228 179.854 177.584 0.071 0.000 1.186 144 A CA 1.715 53.785 52.037 0.054 0.000 0.616 144 A CB -0.910 18.123 19.000 0.055 0.000 0.823 144 A HN 0.371 nan 8.150 nan 0.000 0.442 145 V N 0.522 120.472 119.914 0.060 0.000 2.343 145 V HA -0.250 3.867 4.120 -0.004 0.000 0.247 145 V C 2.299 178.428 176.094 0.059 0.000 1.051 145 V CA 2.464 64.805 62.300 0.068 0.000 1.036 145 V CB -0.810 31.047 31.823 0.055 0.000 0.654 145 V HN 0.716 nan 8.190 nan 0.000 0.451 146 D N 0.146 120.573 120.400 0.046 0.000 2.263 146 D HA -0.107 4.530 4.640 -0.004 0.000 0.208 146 D C 1.904 178.226 176.300 0.037 0.000 0.971 146 D CA 1.187 55.211 54.000 0.040 0.000 0.867 146 D CB -0.048 40.774 40.800 0.037 0.000 0.929 146 D HN 0.418 nan 8.370 nan 0.000 0.492 147 A N -0.225 122.618 122.820 0.038 0.000 2.169 147 A HA 0.056 4.373 4.320 -0.004 0.000 0.212 147 A C 0.883 178.467 177.584 -0.001 0.000 1.153 147 A CA -0.037 52.013 52.037 0.022 0.000 0.756 147 A CB -0.172 18.843 19.000 0.025 0.000 0.813 147 A HN 0.074 nan 8.150 nan 0.000 0.471 148 K N 1.090 121.504 120.400 0.023 0.000 2.453 148 K HA 0.090 4.408 4.320 -0.004 0.000 0.280 148 K C 1.011 177.602 176.600 -0.015 0.000 1.045 148 K CA 0.768 57.063 56.287 0.013 0.000 1.059 148 K CB 0.430 32.987 32.500 0.094 0.000 0.901 148 K HN 0.474 nan 8.250 nan 0.000 0.475 149 T N -1.774 112.740 114.554 -0.066 0.000 3.044 149 T HA -0.018 4.329 4.350 -0.004 0.000 0.250 149 T C 0.201 174.883 174.700 -0.031 0.000 1.081 149 T CA -0.091 61.979 62.100 -0.051 0.000 1.040 149 T CB 0.200 69.021 68.868 -0.078 0.000 0.962 149 T HN 0.430 nan 8.240 nan 0.000 0.506 150 D N 2.089 122.477 120.400 -0.019 0.000 2.505 150 D HA 0.305 4.942 4.640 -0.004 0.000 0.250 150 D C -1.824 174.525 176.300 0.082 0.000 1.164 150 D CA -2.587 51.430 54.000 0.027 0.000 0.870 150 D CB 2.418 43.238 40.800 0.034 0.000 1.160 150 D HN -0.101 nan 8.370 nan 0.000 0.549 151 P HA -0.094 nan 4.420 nan 0.000 0.221 151 P C 0.314 177.668 177.300 0.091 0.000 1.145 151 P CA 0.808 63.952 63.100 0.073 0.000 0.795 151 P CB 0.603 32.332 31.700 0.048 0.000 0.775 152 D N -1.387 119.070 120.400 0.094 0.000 2.340 152 D HA 0.028 4.665 4.640 -0.004 0.000 0.220 152 D C 0.557 176.931 176.300 0.123 0.000 1.039 152 D CA -0.159 53.894 54.000 0.089 0.000 0.866 152 D CB -0.376 40.458 40.800 0.057 0.000 0.913 152 D HN 0.152 nan 8.370 nan 0.000 0.523 153 F N 1.890 121.839 119.950 -0.002 0.000 2.563 153 F HA 0.037 4.563 4.527 -0.002 0.000 0.363 153 F C 0.141 175.933 175.800 -0.014 0.000 1.123 153 F CA -0.351 57.639 58.000 -0.016 0.000 1.307 153 F CB 0.683 39.673 39.000 -0.017 0.000 1.115 153 F HN -0.369 nan 8.300 nan 0.000 0.592 154 V N 7.371 126.906 119.914 -0.632 0.000 2.407 154 V HA 0.253 4.370 4.120 -0.004 0.000 0.278 154 V C 0.078 175.902 176.094 -0.450 0.000 1.037 154 V CA -0.765 61.281 62.300 -0.422 0.000 0.900 154 V CB 1.186 32.769 31.823 -0.400 0.000 0.983 154 V HN 0.423 nan 8.190 nan 0.000 0.459 155 I N 5.902 126.386 120.570 -0.143 0.000 2.330 155 I HA 0.409 4.576 4.170 -0.004 0.000 0.286 155 I C -0.087 176.024 176.117 -0.010 0.000 1.025 155 I CA -0.063 61.210 61.300 -0.044 0.000 1.197 155 I CB 1.248 39.280 38.000 0.053 0.000 1.358 155 I HN 0.654 nan 8.210 nan 0.000 0.467 156 M N 5.719 125.325 119.600 0.009 0.000 2.404 156 M HA 0.712 5.189 4.480 -0.004 0.000 0.338 156 M C -0.723 175.643 176.300 0.111 0.000 1.150 156 M CA -0.461 54.885 55.300 0.076 0.000 1.016 156 M CB 1.956 34.622 32.600 0.111 0.000 1.672 156 M HN 0.620 nan 8.290 nan 0.000 0.448 157 A N 4.908 127.790 122.820 0.104 0.000 2.304 157 A HA 0.661 4.978 4.320 -0.004 0.000 0.323 157 A C -0.849 176.780 177.584 0.076 0.000 1.195 157 A CA -0.782 51.297 52.037 0.069 0.000 0.826 157 A CB 0.832 19.884 19.000 0.087 0.000 1.184 157 A HN 0.964 nan 8.150 nan 0.000 0.496 158 R N 1.358 121.834 120.500 -0.040 0.000 2.514 158 R HA 0.621 4.959 4.340 -0.004 0.000 0.301 158 R C -1.008 175.204 176.300 -0.146 0.000 0.962 158 R CA -0.081 55.875 56.100 -0.239 0.000 0.882 158 R CB 1.573 31.470 30.300 -0.672 0.000 1.143 158 R HN 0.631 nan 8.270 nan 0.000 0.452 159 T N 1.450 115.928 114.554 -0.127 0.000 2.807 159 T HA 0.248 4.595 4.350 -0.004 0.000 0.279 159 T C -0.392 174.234 174.700 -0.124 0.000 0.993 159 T CA -0.653 61.444 62.100 -0.004 0.000 0.970 159 T CB 1.197 70.139 68.868 0.123 0.000 0.950 159 T HN 0.684 nan 8.240 nan 0.000 0.441 160 D N 3.576 123.922 120.400 -0.089 0.000 2.424 160 D HA 0.222 4.860 4.640 -0.004 0.000 0.220 160 D C 1.547 177.817 176.300 -0.050 0.000 1.150 160 D CA -0.014 53.921 54.000 -0.109 0.000 0.831 160 D CB 0.699 41.431 40.800 -0.113 0.000 0.981 160 D HN 0.658 nan 8.370 nan 0.000 0.500 161 A N 0.654 123.470 122.820 -0.008 0.000 2.066 161 A HA -0.100 4.218 4.320 -0.004 0.000 0.218 161 A C 2.042 179.634 177.584 0.015 0.000 1.157 161 A CA 0.414 52.459 52.037 0.013 0.000 0.670 161 A CB -0.162 18.859 19.000 0.035 0.000 0.804 161 A HN 0.233 nan 8.150 nan 0.000 0.453 162 L N 0.192 121.427 121.223 0.021 0.000 1.971 162 L HA -0.167 4.170 4.340 -0.004 0.000 0.215 162 L C 2.583 179.455 176.870 0.004 0.000 1.072 162 L CA 2.569 57.428 54.840 0.032 0.000 0.758 162 L CB -0.867 41.215 42.059 0.038 0.000 0.889 162 L HN 0.313 nan 8.230 nan 0.000 0.433 163 A N -1.820 120.990 122.820 -0.017 0.000 2.121 163 A HA -0.045 4.273 4.320 -0.004 0.000 0.218 163 A C 2.073 179.651 177.584 -0.011 0.000 1.154 163 A CA 1.690 53.717 52.037 -0.017 0.000 0.679 163 A CB -0.676 18.305 19.000 -0.032 0.000 0.795 163 A HN 0.391 nan 8.150 nan 0.000 0.458 164 V N -0.937 118.971 119.914 -0.010 0.000 2.581 164 V HA -0.025 4.093 4.120 -0.004 0.000 0.240 164 V C 1.788 177.880 176.094 -0.003 0.000 1.054 164 V CA 1.595 63.891 62.300 -0.006 0.000 1.076 164 V CB -0.365 31.454 31.823 -0.007 0.000 0.748 164 V HN 0.608 nan 8.190 nan 0.000 0.474 165 E N -0.268 119.932 120.200 -0.001 0.000 2.562 165 E HA 0.459 4.807 4.350 -0.004 0.000 0.214 165 E C 0.805 177.402 176.600 -0.006 0.000 0.979 165 E CA 0.543 56.941 56.400 -0.003 0.000 1.002 165 E CB 1.257 30.955 29.700 -0.002 0.000 1.048 165 E HN 0.548 nan 8.360 nan 0.000 0.488 166 G N 1.491 110.289 108.800 -0.002 0.000 2.663 166 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.686 166 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.686 166 G C 0.087 174.983 174.900 -0.007 0.000 1.288 166 G CA -0.417 44.679 45.100 -0.007 0.000 0.836 166 G HN 0.058 nan 8.290 nan 0.000 0.584 167 L N 0.337 121.548 121.223 -0.020 0.000 1.994 167 L HA -0.025 4.312 4.340 -0.004 0.000 0.208 167 L C 2.391 179.192 176.870 -0.114 0.000 1.071 167 L CA 3.186 57.996 54.840 -0.050 0.000 0.745 167 L CB -1.214 40.801 42.059 -0.072 0.000 0.892 167 L HN 0.739 nan 8.230 nan 0.000 0.431 168 D N 0.213 120.552 120.400 -0.102 0.000 2.117 168 D HA -0.152 4.485 4.640 -0.004 0.000 0.197 168 D C 2.174 178.413 176.300 -0.100 0.000 0.987 168 D CA 1.506 55.435 54.000 -0.117 0.000 0.829 168 D CB 0.020 40.769 40.800 -0.085 0.000 0.961 168 D HN 0.447 nan 8.370 nan 0.000 0.460 169 A N 1.147 123.928 122.820 -0.064 0.000 1.933 169 A HA -0.037 4.280 4.320 -0.004 0.000 0.218 169 A C 2.334 179.888 177.584 -0.051 0.000 1.175 169 A CA 2.141 54.147 52.037 -0.051 0.000 0.628 169 A CB -0.607 18.376 19.000 -0.029 0.000 0.814 169 A HN 0.245 nan 8.150 nan 0.000 0.444 170 A N -0.141 122.669 122.820 -0.016 0.000 1.898 170 A HA -0.030 4.287 4.320 -0.004 0.000 0.216 170 A C 2.105 179.730 177.584 0.068 0.000 1.181 170 A CA 1.413 53.491 52.037 0.068 0.000 0.620 170 A CB -0.532 18.601 19.000 0.222 0.000 0.819 170 A HN 0.489 nan 8.150 nan 0.000 0.442 171 I N -0.700 119.791 120.570 -0.131 0.000 2.315 171 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 171 I C 2.550 178.583 176.117 -0.139 0.000 1.117 171 I CA 1.723 62.864 61.300 -0.263 0.000 1.404 171 I CB -0.325 37.393 38.000 -0.470 0.000 1.071 171 I HN 0.551 nan 8.210 nan 0.000 0.419 172 E N 1.292 121.411 120.200 -0.134 0.000 2.077 172 E HA -0.239 4.108 4.350 -0.004 0.000 0.193 172 E C 2.364 178.855 176.600 -0.181 0.000 0.989 172 E CA 1.174 57.501 56.400 -0.123 0.000 0.800 172 E CB 0.087 29.730 29.700 -0.095 0.000 0.746 172 E HN 0.338 nan 8.360 nan 0.000 0.452 173 R N -0.022 120.325 120.500 -0.255 0.000 2.073 173 R HA -0.108 4.230 4.340 -0.004 0.000 0.234 173 R C 2.460 178.200 176.300 -0.933 0.000 1.134 173 R CA 1.192 56.943 56.100 -0.581 0.000 0.952 173 R CB -0.360 29.612 30.300 -0.547 0.000 0.850 173 R HN 0.198 nan 8.270 nan 0.000 0.433 174 A N 1.156 123.687 122.820 -0.482 0.000 1.892 174 A HA -0.273 4.045 4.320 -0.004 0.000 0.218 174 A C 2.059 179.582 177.584 -0.101 0.000 1.188 174 A CA 1.563 53.474 52.037 -0.210 0.000 0.631 174 A CB -0.533 18.572 19.000 0.174 0.000 0.822 174 A HN 0.383 nan 8.150 nan 0.000 0.447 175 Q N -0.841 118.909 119.800 -0.084 0.000 2.084 175 Q HA -0.096 4.242 4.340 -0.004 0.000 0.202 175 Q C 2.413 178.406 176.000 -0.012 0.000 0.978 175 Q CA 1.374 57.162 55.803 -0.026 0.000 0.844 175 Q CB -0.388 28.330 28.738 -0.035 0.000 0.898 175 Q HN 0.702 nan 8.270 nan 0.000 0.426 176 A N 0.241 123.022 122.820 -0.065 0.000 1.930 176 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 176 A C 1.644 179.335 177.584 0.178 0.000 1.175 176 A CA 1.077 53.130 52.037 0.027 0.000 0.627 176 A CB -0.602 18.404 19.000 0.010 0.000 0.815 176 A HN 0.334 nan 8.150 nan 0.000 0.443 177 Y N -0.246 120.075 120.300 0.036 0.000 2.242 177 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 177 Y C 2.615 178.538 175.900 0.038 0.000 1.137 177 Y CA 0.556 58.676 58.100 0.033 0.000 1.181 177 Y CB -1.192 37.289 38.460 0.034 0.000 0.989 177 Y HN 0.109 nan 8.280 nan 0.000 0.527 178 V N 0.033 120.064 119.914 0.195 0.000 2.453 178 V HA -0.209 3.909 4.120 -0.004 0.000 0.247 178 V C 1.999 178.151 176.094 0.097 0.000 1.048 178 V CA 1.631 64.008 62.300 0.128 0.000 1.049 178 V CB -0.478 31.407 31.823 0.102 0.000 0.672 178 V HN 0.346 nan 8.190 nan 0.000 0.457 179 E N 0.450 120.703 120.200 0.088 0.000 2.204 179 E HA -0.129 4.219 4.350 -0.004 0.000 0.194 179 E C 2.141 178.783 176.600 0.070 0.000 0.989 179 E CA 1.136 57.576 56.400 0.066 0.000 0.824 179 E CB -0.237 29.494 29.700 0.053 0.000 0.756 179 E HN 0.594 nan 8.360 nan 0.000 0.477 180 A N -0.023 122.851 122.820 0.092 0.000 2.206 180 A HA 0.184 4.501 4.320 -0.004 0.000 0.211 180 A C 1.715 179.336 177.584 0.062 0.000 1.158 180 A CA 1.055 53.138 52.037 0.076 0.000 0.761 180 A CB -0.041 19.014 19.000 0.090 0.000 0.801 180 A HN 0.365 nan 8.150 nan 0.000 0.473 181 G N -2.480 106.362 108.800 0.069 0.000 2.260 181 G HA2 0.198 4.155 3.960 -0.004 0.000 0.179 181 G HA3 0.198 4.155 3.960 -0.004 0.000 0.179 181 G C 0.413 175.352 174.900 0.065 0.000 1.002 181 G CA -0.045 45.091 45.100 0.060 0.000 0.677 181 G HN 1.455 nan 8.290 nan 0.000 0.486 182 A N 0.557 123.425 122.820 0.080 0.000 2.546 182 A HA 0.537 4.854 4.320 -0.004 0.000 0.243 182 A C 1.068 178.697 177.584 0.076 0.000 1.063 182 A CA 1.274 53.360 52.037 0.081 0.000 0.757 182 A CB 0.126 19.197 19.000 0.118 0.000 0.991 182 A HN 0.506 nan 8.150 nan 0.000 0.503 183 E N 1.486 121.722 120.200 0.060 0.000 2.385 183 E HA 0.126 4.474 4.350 -0.004 0.000 0.194 183 E C -0.009 176.627 176.600 0.060 0.000 1.013 183 E CA 0.642 57.075 56.400 0.055 0.000 0.866 183 E CB 0.146 29.870 29.700 0.039 0.000 0.832 183 E HN 0.804 nan 8.360 nan 0.000 0.500 184 M N 0.469 120.108 119.600 0.066 0.000 2.569 184 M HA 0.385 4.863 4.480 -0.004 0.000 0.279 184 M C -1.738 174.614 176.300 0.088 0.000 1.253 184 M CA -0.966 54.376 55.300 0.069 0.000 0.867 184 M CB 2.691 35.331 32.600 0.068 0.000 1.727 184 M HN -0.099 nan 8.290 nan 0.000 0.467 185 L N 1.489 122.762 121.223 0.084 0.000 2.386 185 L HA 0.683 5.020 4.340 -0.004 0.000 0.271 185 L C -1.847 175.088 176.870 0.108 0.000 0.993 185 L CA -0.262 54.640 54.840 0.104 0.000 0.819 185 L CB 1.816 43.935 42.059 0.101 0.000 1.294 185 L HN 0.595 nan 8.230 nan 0.000 0.414 186 F N 7.339 127.229 119.950 -0.101 0.000 2.443 186 F HA 0.591 5.113 4.527 -0.008 0.000 0.369 186 F C -2.530 173.140 175.800 -0.216 0.000 1.090 186 F CA -3.155 54.745 58.000 -0.166 0.000 1.129 186 F CB 0.794 39.657 39.000 -0.229 0.000 1.367 186 F HN 0.284 nan 8.300 nan 0.000 0.465 187 P HA 0.142 nan 4.420 nan 0.000 0.286 187 P C -0.503 176.782 177.300 -0.025 0.000 1.321 187 P CA -0.034 62.865 63.100 -0.336 0.000 0.790 187 P CB 1.250 32.278 31.700 -1.121 0.000 0.897 188 E N 4.294 124.416 120.200 -0.129 0.000 2.366 188 E HA 0.382 4.730 4.350 -0.004 0.000 0.266 188 E C 0.341 176.883 176.600 -0.095 0.000 1.051 188 E CA -0.244 56.113 56.400 -0.071 0.000 0.884 188 E CB 0.068 29.552 29.700 -0.359 0.000 1.006 188 E HN 0.539 nan 8.360 nan 0.000 0.417 189 A N 4.432 127.204 122.820 -0.080 0.000 2.640 189 A HA -0.172 4.146 4.320 -0.004 0.000 0.300 189 A C 0.094 177.653 177.584 -0.040 0.000 1.499 189 A CA 0.467 52.395 52.037 -0.182 0.000 0.759 189 A CB -1.918 16.781 19.000 -0.502 0.000 1.048 189 A HN 0.443 nan 8.150 nan 0.000 0.450 190 I N 0.965 121.531 120.570 -0.007 0.000 2.588 190 I HA 0.092 4.260 4.170 -0.004 0.000 0.283 190 I C 1.900 178.037 176.117 0.033 0.000 1.119 190 I CA 1.264 62.495 61.300 -0.115 0.000 1.419 190 I CB 0.941 38.580 38.000 -0.602 0.000 1.394 190 I HN 0.705 nan 8.210 nan 0.000 0.562 191 T N 2.149 116.724 114.554 0.036 0.000 3.014 191 T HA 0.239 4.587 4.350 -0.004 0.000 0.250 191 T C 0.448 175.252 174.700 0.174 0.000 1.060 191 T CA -0.063 62.096 62.100 0.099 0.000 1.040 191 T CB 0.261 69.165 68.868 0.061 0.000 0.971 191 T HN 0.602 nan 8.240 nan 0.000 0.497 192 E N 0.323 120.609 120.200 0.143 0.000 2.272 192 E HA 0.429 4.776 4.350 -0.004 0.000 0.269 192 E C 0.268 176.917 176.600 0.082 0.000 0.877 192 E CA -0.629 55.880 56.400 0.182 0.000 0.755 192 E CB 2.559 32.309 29.700 0.084 0.000 1.192 192 E HN -0.080 nan 8.360 nan 0.000 0.422 193 L N 1.647 122.893 121.223 0.038 0.000 2.079 193 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 193 L C 2.139 178.978 176.870 -0.051 0.000 1.081 193 L CA 1.887 56.582 54.840 -0.242 0.000 0.752 193 L CB -0.270 41.566 42.059 -0.371 0.000 0.896 193 L HN 0.790 nan 8.230 nan 0.000 0.433 194 A N -0.519 122.291 122.820 -0.017 0.000 2.024 194 A HA -0.259 4.058 4.320 -0.004 0.000 0.220 194 A C 2.162 179.750 177.584 0.007 0.000 1.164 194 A CA 1.733 53.771 52.037 0.001 0.000 0.643 194 A CB -0.408 18.593 19.000 0.001 0.000 0.806 194 A HN 0.487 nan 8.150 nan 0.000 0.451 195 M N -2.165 117.423 119.600 -0.020 0.000 2.175 195 M HA -0.134 4.344 4.480 -0.004 0.000 0.264 195 M C 2.000 178.374 176.300 0.123 0.000 1.063 195 M CA 1.412 56.709 55.300 -0.004 0.000 1.119 195 M CB -0.462 32.114 32.600 -0.041 0.000 1.377 195 M HN 0.520 nan 8.290 nan 0.000 0.415 196 Y N 0.074 120.452 120.300 0.131 0.000 2.181 196 Y HA -0.232 4.303 4.550 -0.025 0.000 0.288 196 Y C 2.638 178.613 175.900 0.126 0.000 1.146 196 Y CA 1.607 59.785 58.100 0.129 0.000 1.164 196 Y CB -0.665 37.782 38.460 -0.022 0.000 0.982 196 Y HN 0.181 nan 8.280 nan 0.000 0.515 197 R N 0.842 121.470 120.500 0.213 0.000 2.081 197 R HA -0.153 4.184 4.340 -0.004 0.000 0.235 197 R C 1.878 178.238 176.300 0.101 0.000 1.131 197 R CA 1.788 57.970 56.100 0.136 0.000 0.960 197 R CB -0.611 29.731 30.300 0.069 0.000 0.856 197 R HN 0.416 nan 8.270 nan 0.000 0.436 198 Q N -1.036 118.794 119.800 0.050 0.000 2.084 198 Q HA -0.132 4.205 4.340 -0.004 0.000 0.202 198 Q C 1.915 177.871 176.000 -0.074 0.000 0.978 198 Q CA 1.706 57.476 55.803 -0.055 0.000 0.844 198 Q CB -0.197 28.447 28.738 -0.156 0.000 0.898 198 Q HN 0.305 nan 8.270 nan 0.000 0.426 199 F N 0.551 120.520 119.950 0.031 0.000 2.113 199 F HA -0.168 4.356 4.527 -0.005 0.000 0.297 199 F C 2.428 178.265 175.800 0.061 0.000 1.103 199 F CA 1.146 59.170 58.000 0.040 0.000 1.248 199 F CB -0.650 38.389 39.000 0.064 0.000 0.999 199 F HN 0.050 nan 8.300 nan 0.000 0.475 200 A N -0.064 122.928 122.820 0.288 0.000 1.883 200 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 200 A C 1.970 179.658 177.584 0.174 0.000 1.186 200 A CA 2.245 54.419 52.037 0.229 0.000 0.624 200 A CB -0.898 18.261 19.000 0.265 0.000 0.822 200 A HN 0.317 nan 8.150 nan 0.000 0.444 201 D N -0.262 120.205 120.400 0.112 0.000 2.178 201 D HA 0.027 4.665 4.640 -0.004 0.000 0.202 201 D C 2.146 178.467 176.300 0.034 0.000 0.974 201 D CA 1.341 55.372 54.000 0.051 0.000 0.841 201 D CB -0.321 40.485 40.800 0.010 0.000 0.953 201 D HN 0.450 nan 8.370 nan 0.000 0.478 202 A N 0.539 123.375 122.820 0.026 0.000 1.929 202 A HA -0.058 4.259 4.320 -0.004 0.000 0.216 202 A C 2.300 179.906 177.584 0.036 0.000 1.176 202 A CA 1.559 53.596 52.037 0.001 0.000 0.628 202 A CB -0.251 18.711 19.000 -0.063 0.000 0.816 202 A HN 0.232 nan 8.150 nan 0.000 0.444 203 V N -4.598 115.366 119.914 0.083 0.000 3.431 203 V HA 0.129 4.246 4.120 -0.004 0.000 0.253 203 V C 0.727 176.870 176.094 0.082 0.000 1.184 203 V CA 0.819 63.172 62.300 0.088 0.000 1.104 203 V CB -0.925 30.973 31.823 0.125 0.000 0.799 203 V HN 0.567 nan 8.190 nan 0.000 0.462 204 Q N 0.443 120.299 119.800 0.093 0.000 2.475 204 Q HA -0.167 4.170 4.340 -0.004 0.000 0.280 204 Q C -0.097 175.955 176.000 0.086 0.000 1.234 204 Q CA 0.784 56.642 55.803 0.092 0.000 0.873 204 Q CB -1.883 26.894 28.738 0.065 0.000 1.256 204 Q HN 1.067 nan 8.270 nan 0.000 0.475 205 V N -5.587 114.378 119.914 0.085 0.000 3.102 205 V HA 0.777 4.894 4.120 -0.004 0.000 0.312 205 V C -2.600 173.522 176.094 0.046 0.000 1.135 205 V CA -2.795 59.545 62.300 0.066 0.000 1.022 205 V CB 1.788 33.653 31.823 0.069 0.000 1.056 205 V HN -0.156 nan 8.190 nan 0.000 0.436 206 P HA 0.231 nan 4.420 nan 0.000 0.262 206 P C -0.780 176.508 177.300 -0.021 0.000 1.182 206 P CA 0.345 63.426 63.100 -0.030 0.000 0.761 206 P CB 0.090 31.780 31.700 -0.016 0.000 0.795 207 I N 4.011 124.540 120.570 -0.068 0.000 2.412 207 I HA 0.357 4.525 4.170 -0.004 0.000 0.296 207 I C 0.230 176.263 176.117 -0.140 0.000 0.987 207 I CA -0.668 60.600 61.300 -0.054 0.000 1.180 207 I CB 1.218 39.214 38.000 -0.006 0.000 1.340 207 I HN 0.297 nan 8.210 nan 0.000 0.455 208 L N 5.687 126.814 121.223 -0.160 0.000 2.307 208 L HA 0.775 5.112 4.340 -0.004 0.000 0.284 208 L C -0.199 176.450 176.870 -0.369 0.000 1.023 208 L CA -0.386 54.264 54.840 -0.317 0.000 0.810 208 L CB 1.516 43.318 42.059 -0.428 0.000 1.231 208 L HN 0.735 nan 8.230 nan 0.000 0.423 209 A N 3.488 126.034 122.820 -0.458 0.000 2.271 209 A HA 0.398 4.715 4.320 -0.004 0.000 0.317 209 A C -0.667 176.693 177.584 -0.374 0.000 1.245 209 A CA -0.621 51.167 52.037 -0.415 0.000 0.857 209 A CB 0.579 19.108 19.000 -0.784 0.000 1.175 209 A HN 0.716 nan 8.150 nan 0.000 0.512 210 N N 3.117 121.706 118.700 -0.186 0.000 2.602 210 N HA 0.162 4.900 4.740 -0.004 0.000 0.238 210 N C -0.444 175.048 175.510 -0.030 0.000 1.084 210 N CA -0.534 52.406 53.050 -0.183 0.000 0.952 210 N CB 0.116 38.657 38.487 0.089 0.000 1.244 210 N HN 0.421 nan 8.380 nan 0.000 0.512 211 I N 2.413 122.878 120.570 -0.175 0.000 2.204 211 I HA 0.068 4.235 4.170 -0.004 0.000 0.285 211 I C 1.096 177.187 176.117 -0.043 0.000 1.112 211 I CA -0.068 61.188 61.300 -0.073 0.000 1.502 211 I CB -1.494 36.459 38.000 -0.078 0.000 1.499 211 I HN 0.340 nan 8.210 nan 0.000 0.661 212 T N 2.469 116.984 114.554 -0.065 0.000 2.913 212 T HA 0.330 4.678 4.350 -0.004 0.000 0.287 212 T C 0.332 174.902 174.700 -0.218 0.000 1.008 212 T CA -0.285 61.756 62.100 -0.100 0.000 1.067 212 T CB 1.207 70.022 68.868 -0.089 0.000 0.996 212 T HN 0.377 nan 8.240 nan 0.000 0.513 213 E N 1.920 121.961 120.200 -0.266 0.000 2.349 213 E HA 0.412 4.760 4.350 -0.004 0.000 0.262 213 E C -0.048 176.290 176.600 -0.436 0.000 1.088 213 E CA -0.333 55.728 56.400 -0.564 0.000 0.899 213 E CB -0.008 29.076 29.700 -1.028 0.000 1.044 213 E HN 0.623 nan 8.360 nan 0.000 0.420 214 F N -0.860 119.049 119.950 -0.069 0.000 3.091 214 F HA -0.186 4.340 4.527 -0.002 0.000 0.288 214 F C 0.697 176.454 175.800 -0.071 0.000 0.907 214 F CA 0.987 58.955 58.000 -0.052 0.000 1.028 214 F CB -1.890 37.096 39.000 -0.025 0.000 1.022 214 F HN 0.488 nan 8.300 nan 0.000 0.665 215 G N -0.857 107.921 108.800 -0.038 0.000 3.252 215 G HA2 0.713 4.670 3.960 -0.004 0.000 0.181 215 G HA3 0.713 4.670 3.960 -0.004 0.000 0.181 215 G C 0.596 175.582 174.900 0.144 0.000 1.187 215 G CA -0.140 44.941 45.100 -0.033 0.000 0.886 215 G HN 0.486 nan 8.290 nan 0.000 0.615 216 A N -1.015 122.057 122.820 0.420 0.000 2.238 216 A HA 0.431 4.748 4.320 -0.004 0.000 0.210 216 A C 1.012 178.695 177.584 0.165 0.000 1.179 216 A CA 0.843 53.024 52.037 0.240 0.000 0.827 216 A CB -0.184 18.930 19.000 0.191 0.000 0.856 216 A HN 0.417 nan 8.150 nan 0.000 0.488 217 T N 2.502 117.169 114.554 0.189 0.000 2.799 217 T HA 0.488 4.835 4.350 -0.004 0.000 0.286 217 T C -2.623 171.990 174.700 -0.144 0.000 0.973 217 T CA -0.950 61.201 62.100 0.085 0.000 1.035 217 T CB 1.441 70.443 68.868 0.224 0.000 0.932 217 T HN 0.061 nan 8.240 nan 0.000 0.469 218 P HA 0.198 nan 4.420 nan 0.000 0.272 218 P C -0.399 176.514 177.300 -0.645 0.000 1.230 218 P CA -0.509 62.246 63.100 -0.574 0.000 0.788 218 P CB 0.454 31.639 31.700 -0.859 0.000 0.949 219 L N 2.041 123.030 121.223 -0.391 0.000 2.384 219 L HA 0.207 4.544 4.340 -0.004 0.000 0.258 219 L C -0.061 176.728 176.870 -0.136 0.000 1.266 219 L CA -0.385 54.327 54.840 -0.212 0.000 1.162 219 L CB -1.111 40.873 42.059 -0.125 0.000 1.375 219 L HN 0.244 nan 8.230 nan 0.000 0.420 220 F N 0.646 120.629 119.950 0.056 0.000 2.518 220 F HA 0.118 4.659 4.527 0.022 0.000 0.359 220 F C 1.511 177.340 175.800 0.048 0.000 1.118 220 F CA -0.605 57.425 58.000 0.051 0.000 1.287 220 F CB 0.521 39.552 39.000 0.052 0.000 1.132 220 F HN 0.320 nan 8.300 nan 0.000 0.587 221 T N -2.273 112.430 114.554 0.248 0.000 2.847 221 T HA 0.218 4.565 4.350 -0.004 0.000 0.279 221 T C 1.301 176.072 174.700 0.118 0.000 0.984 221 T CA -0.055 62.134 62.100 0.148 0.000 0.988 221 T CB 1.086 70.014 68.868 0.099 0.000 1.040 221 T HN 0.711 nan 8.240 nan 0.000 0.528 222 T N -1.431 113.179 114.554 0.093 0.000 2.915 222 T HA -0.104 4.243 4.350 -0.004 0.000 0.269 222 T C 1.243 175.955 174.700 0.020 0.000 1.071 222 T CA 1.139 63.272 62.100 0.055 0.000 1.132 222 T CB -0.524 68.380 68.868 0.059 0.000 0.878 222 T HN 0.602 nan 8.240 nan 0.000 0.479 223 D N 1.645 122.063 120.400 0.029 0.000 2.097 223 D HA -0.040 4.597 4.640 -0.004 0.000 0.197 223 D C 2.286 178.591 176.300 0.007 0.000 0.984 223 D CA 1.136 55.146 54.000 0.016 0.000 0.826 223 D CB -0.227 40.586 40.800 0.022 0.000 0.973 223 D HN 0.615 nan 8.370 nan 0.000 0.460 224 E N 0.343 120.557 120.200 0.023 0.000 2.077 224 E HA -0.102 4.246 4.350 -0.004 0.000 0.193 224 E C 2.396 178.945 176.600 -0.086 0.000 0.989 224 E CA 0.448 56.844 56.400 -0.007 0.000 0.800 224 E CB -0.077 29.657 29.700 0.058 0.000 0.746 224 E HN 0.249 nan 8.360 nan 0.000 0.452 225 L N 0.530 121.698 121.223 -0.093 0.000 2.046 225 L HA -0.180 4.157 4.340 -0.004 0.000 0.208 225 L C 2.756 179.549 176.870 -0.128 0.000 1.077 225 L CA 1.140 55.872 54.840 -0.180 0.000 0.747 225 L CB -0.368 41.581 42.059 -0.184 0.000 0.896 225 L HN 0.073 nan 8.230 nan 0.000 0.432 226 R N 0.370 120.828 120.500 -0.070 0.000 2.096 226 R HA -0.174 4.163 4.340 -0.004 0.000 0.235 226 R C 2.541 178.838 176.300 -0.004 0.000 1.127 226 R CA 1.652 57.730 56.100 -0.037 0.000 0.968 226 R CB -0.157 30.132 30.300 -0.019 0.000 0.861 226 R HN 0.442 nan 8.270 nan 0.000 0.440 227 S N -0.663 115.028 115.700 -0.015 0.000 2.447 227 S HA -0.020 4.448 4.470 -0.004 0.000 0.233 227 S C 1.655 176.260 174.600 0.008 0.000 1.006 227 S CA 0.795 58.994 58.200 -0.002 0.000 0.957 227 S CB 0.199 63.393 63.200 -0.010 0.000 0.773 227 S HN 0.408 nan 8.310 nan 0.000 0.507 228 A N -0.058 122.758 122.820 -0.006 0.000 2.345 228 A HA 0.388 4.706 4.320 -0.004 0.000 0.225 228 A C 0.740 178.390 177.584 0.110 0.000 1.243 228 A CA 0.271 52.325 52.037 0.029 0.000 0.875 228 A CB -0.841 18.156 19.000 -0.005 0.000 0.929 228 A HN 0.770 nan 8.150 nan 0.000 0.502 229 H N -1.217 117.827 119.070 -0.044 0.000 2.862 229 H HA -0.150 4.400 4.556 -0.011 0.000 0.290 229 H C -0.070 175.225 175.328 -0.054 0.000 1.211 229 H CA 0.227 56.253 56.048 -0.036 0.000 1.140 229 H CB -2.451 27.306 29.762 -0.009 0.000 1.341 229 H HN 0.748 nan 8.280 nan 0.000 0.392 230 V N -2.164 117.645 119.914 -0.176 0.000 2.530 230 V HA 0.708 4.826 4.120 -0.004 0.000 0.282 230 V C 1.358 177.282 176.094 -0.284 0.000 1.048 230 V CA 0.166 62.307 62.300 -0.266 0.000 0.997 230 V CB 1.446 33.035 31.823 -0.390 0.000 0.987 230 V HN 0.462 nan 8.190 nan 0.000 0.477 231 A N 5.225 127.877 122.820 -0.280 0.000 2.021 231 A HA 0.379 4.696 4.320 -0.004 0.000 0.216 231 A C 0.983 178.447 177.584 -0.200 0.000 1.163 231 A CA 1.308 53.202 52.037 -0.239 0.000 0.676 231 A CB -0.200 18.679 19.000 -0.202 0.000 0.818 231 A HN 1.139 nan 8.150 nan 0.000 0.453 232 M N -2.573 116.895 119.600 -0.220 0.000 2.433 232 M HA 0.739 5.217 4.480 -0.004 0.000 0.290 232 M C -1.144 174.977 176.300 -0.298 0.000 1.173 232 M CA -0.765 54.404 55.300 -0.218 0.000 0.905 232 M CB 2.144 34.641 32.600 -0.171 0.000 1.692 232 M HN 0.035 nan 8.290 nan 0.000 0.462 233 A N 3.182 125.824 122.820 -0.296 0.000 2.273 233 A HA 0.746 5.064 4.320 -0.004 0.000 0.315 233 A C -1.310 175.853 177.584 -0.702 0.000 1.256 233 A CA -0.625 51.132 52.037 -0.467 0.000 0.851 233 A CB 0.926 19.739 19.000 -0.311 0.000 1.172 233 A HN 0.845 nan 8.150 nan 0.000 0.508 234 L N 2.799 123.545 121.223 -0.795 0.000 2.295 234 L HA 0.686 5.023 4.340 -0.004 0.000 0.285 234 L C -1.506 174.859 176.870 -0.841 0.000 1.035 234 L CA -0.240 54.154 54.840 -0.743 0.000 0.806 234 L CB 0.836 42.472 42.059 -0.704 0.000 1.214 234 L HN 0.577 nan 8.230 nan 0.000 0.426 235 Y N 6.369 126.570 120.300 -0.165 0.000 2.787 235 Y HA 0.375 4.924 4.550 -0.003 0.000 0.352 235 Y C -1.753 174.119 175.900 -0.046 0.000 1.027 235 Y CA -1.851 56.192 58.100 -0.096 0.000 1.219 235 Y CB 0.350 38.759 38.460 -0.085 0.000 1.110 235 Y HN 0.557 nan 8.280 nan 0.000 0.614 236 P HA -0.163 nan 4.420 nan 0.000 0.215 236 P C 0.615 178.064 177.300 0.249 0.000 1.153 236 P CA 1.658 64.885 63.100 0.211 0.000 0.853 236 P CB 0.812 32.645 31.700 0.222 0.000 0.788 237 L N -1.805 119.544 121.223 0.211 0.000 3.298 237 L HA 0.220 4.558 4.340 -0.004 0.000 0.296 237 L C 2.095 179.123 176.870 0.264 0.000 1.237 237 L CA -0.019 54.979 54.840 0.263 0.000 1.038 237 L CB -0.000 42.249 42.059 0.317 0.000 1.423 237 L HN -0.201 nan 8.230 nan 0.000 0.605 238 S N 1.420 117.225 115.700 0.174 0.000 2.369 238 S HA -0.304 4.164 4.470 -0.004 0.000 0.225 238 S C 2.243 176.912 174.600 0.115 0.000 1.043 238 S CA 1.998 60.263 58.200 0.109 0.000 1.074 238 S CB -0.224 63.007 63.200 0.053 0.000 0.962 238 S HN 0.547 nan 8.310 nan 0.000 0.433 239 A N 0.983 123.878 122.820 0.126 0.000 1.902 239 A HA -0.037 4.280 4.320 -0.004 0.000 0.217 239 A C 1.914 179.628 177.584 0.217 0.000 1.181 239 A CA 1.472 53.580 52.037 0.118 0.000 0.623 239 A CB -0.880 18.170 19.000 0.084 0.000 0.818 239 A HN 0.459 nan 8.150 nan 0.000 0.443 240 F N 1.122 121.144 119.950 0.120 0.000 2.095 240 F HA -0.211 4.314 4.527 -0.005 0.000 0.298 240 F C 2.359 178.221 175.800 0.103 0.000 1.104 240 F CA 1.971 60.045 58.000 0.124 0.000 1.232 240 F CB -0.362 38.706 39.000 0.113 0.000 0.987 240 F HN 0.148 nan 8.300 nan 0.000 0.475 241 R N 0.164 120.700 120.500 0.059 0.000 2.091 241 R HA -0.133 4.204 4.340 -0.004 0.000 0.238 241 R C 2.444 178.710 176.300 -0.058 0.000 1.136 241 R CA 1.380 57.444 56.100 -0.060 0.000 0.959 241 R CB -1.013 29.358 30.300 0.117 0.000 0.856 241 R HN 0.410 nan 8.270 nan 0.000 0.437 242 A N 1.921 124.744 122.820 0.005 0.000 1.930 242 A HA -0.159 4.159 4.320 -0.004 0.000 0.217 242 A C 2.251 179.822 177.584 -0.022 0.000 1.175 242 A CA 1.439 53.473 52.037 -0.005 0.000 0.627 242 A CB -0.525 18.479 19.000 0.006 0.000 0.815 242 A HN 0.440 nan 8.150 nan 0.000 0.443 243 M N -0.531 119.069 119.600 -0.000 0.000 2.159 243 M HA -0.150 4.327 4.480 -0.004 0.000 0.263 243 M C 1.272 177.536 176.300 -0.061 0.000 1.063 243 M CA 2.319 57.631 55.300 0.020 0.000 1.110 243 M CB -0.624 32.074 32.600 0.162 0.000 1.374 243 M HN 0.226 nan 8.290 nan 0.000 0.411 244 N N 1.038 119.637 118.700 -0.169 0.000 2.188 244 N HA -0.128 4.610 4.740 -0.004 0.000 0.184 244 N C 1.868 177.313 175.510 -0.108 0.000 1.018 244 N CA 1.591 54.526 53.050 -0.193 0.000 0.858 244 N CB -0.538 37.730 38.487 -0.364 0.000 0.989 244 N HN 0.462 nan 8.380 nan 0.000 0.426 245 R N 1.009 121.455 120.500 -0.089 0.000 2.081 245 R HA 0.062 4.400 4.340 -0.004 0.000 0.235 245 R C 1.926 178.210 176.300 -0.027 0.000 1.131 245 R CA 1.450 57.519 56.100 -0.051 0.000 0.960 245 R CB -0.474 29.797 30.300 -0.049 0.000 0.856 245 R HN 0.169 nan 8.270 nan 0.000 0.436 246 A N 0.217 123.017 122.820 -0.034 0.000 1.930 246 A HA -0.019 4.298 4.320 -0.004 0.000 0.217 246 A C 2.340 179.893 177.584 -0.053 0.000 1.175 246 A CA 1.595 53.624 52.037 -0.012 0.000 0.627 246 A CB -0.896 18.093 19.000 -0.019 0.000 0.815 246 A HN 0.513 nan 8.150 nan 0.000 0.443 247 A N -0.379 122.366 122.820 -0.125 0.000 1.897 247 A HA -0.137 4.180 4.320 -0.004 0.000 0.215 247 A C 2.028 179.392 177.584 -0.367 0.000 1.181 247 A CA 1.654 53.503 52.037 -0.313 0.000 0.620 247 A CB -0.532 18.308 19.000 -0.268 0.000 0.821 247 A HN 0.651 nan 8.150 nan 0.000 0.443 248 E N -1.030 119.108 120.200 -0.104 0.000 2.085 248 E HA -0.314 4.034 4.350 -0.004 0.000 0.194 248 E C 1.885 178.523 176.600 0.064 0.000 0.994 248 E CA 1.561 57.987 56.400 0.043 0.000 0.801 248 E CB -0.251 29.481 29.700 0.053 0.000 0.743 248 E HN 0.770 nan 8.360 nan 0.000 0.453 249 H N -0.039 118.992 119.070 -0.065 0.000 2.353 249 H HA -0.078 4.476 4.556 -0.004 0.000 0.300 249 H C 1.956 177.255 175.328 -0.048 0.000 1.090 249 H CA 1.847 57.869 56.048 -0.044 0.000 1.327 249 H CB -0.297 29.436 29.762 -0.049 0.000 1.383 249 H HN 0.034 nan 8.280 nan 0.000 0.508 250 V N 0.178 119.984 119.914 -0.180 0.000 2.295 250 V HA -0.287 3.830 4.120 -0.004 0.000 0.246 250 V C 2.148 178.176 176.094 -0.110 0.000 1.049 250 V CA 1.926 64.088 62.300 -0.230 0.000 1.024 250 V CB -0.791 30.883 31.823 -0.248 0.000 0.648 250 V HN 0.434 nan 8.190 nan 0.000 0.447 251 Y N 1.015 121.283 120.300 -0.054 0.000 2.128 251 Y HA -0.182 4.366 4.550 -0.004 0.000 0.284 251 Y C 2.614 178.482 175.900 -0.052 0.000 1.154 251 Y CA 1.203 59.279 58.100 -0.041 0.000 1.149 251 Y CB -1.075 37.374 38.460 -0.019 0.000 0.976 251 Y HN 0.315 nan 8.280 nan 0.000 0.505 252 N N -0.150 118.615 118.700 0.108 0.000 2.084 252 N HA -0.145 4.592 4.740 -0.004 0.000 0.190 252 N C 2.106 177.604 175.510 -0.019 0.000 1.030 252 N CA 1.486 54.561 53.050 0.042 0.000 0.849 252 N CB -0.740 37.777 38.487 0.050 0.000 1.012 252 N HN 0.167 nan 8.380 nan 0.000 0.423 253 V N 1.698 121.545 119.914 -0.112 0.000 2.287 253 V HA -0.197 3.920 4.120 -0.004 0.000 0.248 253 V C 2.429 178.484 176.094 -0.065 0.000 1.053 253 V CA 1.155 63.376 62.300 -0.133 0.000 1.027 253 V CB -0.556 31.102 31.823 -0.275 0.000 0.646 253 V HN 0.191 nan 8.190 nan 0.000 0.447 254 L N 0.093 121.289 121.223 -0.044 0.000 2.079 254 L HA -0.149 4.188 4.340 -0.004 0.000 0.210 254 L C 2.470 179.341 176.870 0.002 0.000 1.081 254 L CA 2.005 56.840 54.840 -0.009 0.000 0.752 254 L CB -0.705 41.370 42.059 0.028 0.000 0.896 254 L HN 0.207 nan 8.230 nan 0.000 0.433 255 R N -0.593 119.913 120.500 0.010 0.000 2.073 255 R HA -0.079 4.259 4.340 -0.004 0.000 0.229 255 R C 2.237 178.535 176.300 -0.002 0.000 1.120 255 R CA 1.682 57.785 56.100 0.005 0.000 0.967 255 R CB -0.294 30.011 30.300 0.009 0.000 0.862 255 R HN 0.574 nan 8.270 nan 0.000 0.436 256 Q N -0.512 119.285 119.800 -0.005 0.000 2.137 256 Q HA -0.025 4.313 4.340 -0.004 0.000 0.198 256 Q C 1.249 177.244 176.000 -0.008 0.000 0.960 256 Q CA 1.094 56.893 55.803 -0.005 0.000 0.847 256 Q CB 0.222 28.958 28.738 -0.004 0.000 0.915 256 Q HN 0.241 nan 8.270 nan 0.000 0.448 257 E N -0.703 119.489 120.200 -0.014 0.000 2.415 257 E HA 0.081 4.429 4.350 -0.004 0.000 0.197 257 E C 1.010 177.604 176.600 -0.011 0.000 1.007 257 E CA 0.696 57.088 56.400 -0.013 0.000 0.890 257 E CB 0.800 30.488 29.700 -0.020 0.000 0.891 257 E HN 0.432 nan 8.360 nan 0.000 0.496 258 G N 1.664 110.458 108.800 -0.009 0.000 2.153 258 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.252 258 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.252 258 G C 0.339 175.235 174.900 -0.007 0.000 0.994 258 G CA 1.037 46.133 45.100 -0.007 0.000 0.698 258 G HN 0.419 nan 8.290 nan 0.000 0.521 259 T N -1.527 113.020 114.554 -0.011 0.000 2.907 259 T HA 0.471 4.819 4.350 -0.004 0.000 0.344 259 T C 0.440 175.127 174.700 -0.022 0.000 1.675 259 T CA 0.570 62.663 62.100 -0.013 0.000 1.076 259 T CB 1.222 70.082 68.868 -0.012 0.000 1.483 259 T HN 0.602 nan 8.240 nan 0.000 0.487 260 Q N 2.362 122.148 119.800 -0.023 0.000 2.247 260 Q HA 0.194 4.531 4.340 -0.004 0.000 0.204 260 Q C 1.292 177.272 176.000 -0.034 0.000 0.872 260 Q CA -0.045 55.737 55.803 -0.036 0.000 0.951 260 Q CB 0.115 28.834 28.738 -0.033 0.000 1.099 260 Q HN 0.560 nan 8.270 nan 0.000 0.501 261 K N 2.393 122.778 120.400 -0.024 0.000 2.089 261 K HA -0.165 4.153 4.320 -0.004 0.000 0.210 261 K C 1.929 178.518 176.600 -0.018 0.000 1.048 261 K CA 2.235 58.510 56.287 -0.019 0.000 0.926 261 K CB -0.464 32.028 32.500 -0.014 0.000 0.714 261 K HN 0.357 nan 8.250 nan 0.000 0.448 262 S N -0.906 114.780 115.700 -0.022 0.000 2.607 262 S HA -0.026 4.442 4.470 -0.004 0.000 0.224 262 S C 1.218 175.813 174.600 -0.009 0.000 0.969 262 S CA 0.589 58.781 58.200 -0.014 0.000 0.927 262 S CB -0.173 63.020 63.200 -0.012 0.000 0.772 262 S HN 0.174 nan 8.310 nan 0.000 0.533 263 V N -2.657 117.240 119.914 -0.028 0.000 3.252 263 V HA 0.443 4.560 4.120 -0.004 0.000 0.320 263 V C 1.472 177.559 176.094 -0.012 0.000 1.459 263 V CA -0.440 61.850 62.300 -0.017 0.000 1.095 263 V CB -0.651 31.121 31.823 -0.086 0.000 0.997 263 V HN 0.256 nan 8.190 nan 0.000 0.469 264 I N 3.200 123.760 120.570 -0.016 0.000 2.264 264 I HA -0.179 3.989 4.170 -0.004 0.000 0.248 264 I C 2.601 178.710 176.117 -0.012 0.000 1.111 264 I CA 2.365 63.654 61.300 -0.018 0.000 1.382 264 I CB -0.833 37.156 38.000 -0.018 0.000 1.060 264 I HN 0.622 nan 8.210 nan 0.000 0.418 265 D N 0.241 120.640 120.400 -0.003 0.000 2.309 265 D HA -0.174 4.463 4.640 -0.004 0.000 0.212 265 D C 1.606 177.908 176.300 0.002 0.000 0.968 265 D CA 1.569 55.568 54.000 -0.001 0.000 0.882 265 D CB -0.467 40.336 40.800 0.005 0.000 0.918 265 D HN 0.428 nan 8.370 nan 0.000 0.503 266 T N -2.908 111.652 114.554 0.010 0.000 3.086 266 T HA 0.234 4.582 4.350 -0.004 0.000 0.250 266 T C 0.990 175.689 174.700 -0.001 0.000 1.074 266 T CA -0.491 61.617 62.100 0.014 0.000 0.988 266 T CB -0.167 68.731 68.868 0.049 0.000 0.988 266 T HN 0.001 nan 8.240 nan 0.000 0.530 267 M N 2.083 121.676 119.600 -0.012 0.000 2.318 267 M HA 0.358 4.835 4.480 -0.004 0.000 0.347 267 M C 0.085 176.369 176.300 -0.026 0.000 1.175 267 M CA -0.711 54.575 55.300 -0.022 0.000 1.075 267 M CB 1.768 34.349 32.600 -0.032 0.000 1.614 267 M HN 0.153 nan 8.290 nan 0.000 0.456 268 Q N 2.350 122.134 119.800 -0.026 0.000 2.330 268 Q HA 0.099 4.436 4.340 -0.004 0.000 0.279 268 Q C -0.299 175.670 176.000 -0.052 0.000 1.024 268 Q CA -0.090 55.695 55.803 -0.029 0.000 0.900 268 Q CB 0.842 29.568 28.738 -0.019 0.000 1.221 268 Q HN 0.793 nan 8.270 nan 0.000 0.396 269 T N 0.870 115.389 114.554 -0.057 0.000 2.828 269 T HA 0.123 4.471 4.350 -0.004 0.000 0.290 269 T C 0.992 175.598 174.700 -0.156 0.000 1.019 269 T CA -0.406 61.641 62.100 -0.087 0.000 1.031 269 T CB 1.128 69.956 68.868 -0.066 0.000 1.001 269 T HN 0.865 nan 8.240 nan 0.000 0.531 270 R N 0.830 121.189 120.500 -0.235 0.000 2.083 270 R HA -0.182 4.156 4.340 -0.004 0.000 0.237 270 R C 2.392 178.338 176.300 -0.590 0.000 1.137 270 R CA 1.827 57.637 56.100 -0.483 0.000 0.951 270 R CB -0.521 29.466 30.300 -0.522 0.000 0.851 270 R HN 0.876 nan 8.270 nan 0.000 0.434 271 N N 0.547 119.076 118.700 -0.284 0.000 2.166 271 N HA -0.206 4.532 4.740 -0.004 0.000 0.186 271 N C 1.175 176.703 175.510 0.030 0.000 1.019 271 N CA 1.558 54.582 53.050 -0.044 0.000 0.856 271 N CB 0.009 38.542 38.487 0.077 0.000 0.993 271 N HN 0.433 nan 8.380 nan 0.000 0.426 272 E N 0.622 120.810 120.200 -0.020 0.000 2.106 272 E HA -0.137 4.211 4.350 -0.004 0.000 0.192 272 E C 2.010 178.627 176.600 0.028 0.000 0.984 272 E CA 0.394 56.806 56.400 0.021 0.000 0.806 272 E CB -0.072 29.628 29.700 -0.000 0.000 0.750 272 E HN 0.298 nan 8.360 nan 0.000 0.458 273 L N 0.558 121.758 121.223 -0.038 0.000 2.017 273 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 273 L C 2.064 179.014 176.870 0.132 0.000 1.073 273 L CA 1.918 56.763 54.840 0.008 0.000 0.745 273 L CB -0.776 41.241 42.059 -0.070 0.000 0.894 273 L HN 0.170 nan 8.230 nan 0.000 0.432 274 Y N 0.895 121.139 120.300 -0.093 0.000 2.181 274 Y HA -0.233 4.314 4.550 -0.004 0.000 0.288 274 Y C 2.807 178.696 175.900 -0.017 0.000 1.146 274 Y CA 1.355 59.355 58.100 -0.166 0.000 1.164 274 Y CB -0.870 37.298 38.460 -0.486 0.000 0.982 274 Y HN 0.423 nan 8.280 nan 0.000 0.515 275 E N -0.236 120.120 120.200 0.260 0.000 2.077 275 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 275 E C 2.297 178.998 176.600 0.169 0.000 0.989 275 E CA 1.526 58.074 56.400 0.247 0.000 0.800 275 E CB 0.005 29.832 29.700 0.210 0.000 0.746 275 E HN 0.276 nan 8.360 nan 0.000 0.452 276 S N 0.593 116.374 115.700 0.136 0.000 2.383 276 S HA -0.151 4.317 4.470 -0.004 0.000 0.229 276 S C 1.871 176.536 174.600 0.108 0.000 1.030 276 S CA 1.396 59.662 58.200 0.110 0.000 1.002 276 S CB -0.300 62.956 63.200 0.095 0.000 0.829 276 S HN 0.531 nan 8.310 nan 0.000 0.467 277 I N -1.258 119.378 120.570 0.111 0.000 3.904 277 I HA 0.346 4.514 4.170 -0.004 0.000 0.333 277 I C 0.395 176.563 176.117 0.084 0.000 1.361 277 I CA -0.085 61.261 61.300 0.077 0.000 1.116 277 I CB -0.611 37.413 38.000 0.041 0.000 1.028 277 I HN 0.213 nan 8.210 nan 0.000 0.398 278 N N 1.244 120.026 118.700 0.136 0.000 2.754 278 N HA -0.325 4.412 4.740 -0.004 0.000 0.248 278 N C 0.692 176.301 175.510 0.165 0.000 1.093 278 N CA 0.523 53.682 53.050 0.181 0.000 0.699 278 N CB -0.918 37.701 38.487 0.221 0.000 1.016 278 N HN 0.702 nan 8.380 nan 0.000 0.552 279 Y N 0.278 120.504 120.300 -0.124 0.000 2.128 279 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 279 Y C 1.654 177.397 175.900 -0.262 0.000 1.154 279 Y CA 2.337 60.221 58.100 -0.360 0.000 1.149 279 Y CB -0.467 37.491 38.460 -0.837 0.000 0.976 279 Y HN 0.379 nan 8.280 nan 0.000 0.505 280 Y N 0.196 120.575 120.300 0.131 0.000 2.207 280 Y HA -0.310 4.238 4.550 -0.004 0.000 0.287 280 Y C 2.621 178.509 175.900 -0.020 0.000 1.156 280 Y CA 1.732 59.873 58.100 0.068 0.000 1.182 280 Y CB -0.647 37.898 38.460 0.142 0.000 0.979 280 Y HN 0.205 nan 8.280 nan 0.000 0.521 281 Q N -1.046 118.845 119.800 0.152 0.000 2.124 281 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 281 Q C 1.807 177.778 176.000 -0.048 0.000 0.977 281 Q CA 1.738 57.567 55.803 0.044 0.000 0.850 281 Q CB -0.340 28.409 28.738 0.019 0.000 0.901 281 Q HN 0.577 nan 8.270 nan 0.000 0.429 282 Y N 0.759 120.939 120.300 -0.200 0.000 2.133 282 Y HA -0.193 4.355 4.550 -0.004 0.000 0.287 282 Y C 2.337 178.066 175.900 -0.285 0.000 1.134 282 Y CA 1.386 59.336 58.100 -0.250 0.000 1.133 282 Y CB -0.128 38.130 38.460 -0.338 0.000 0.987 282 Y HN 0.136 nan 8.280 nan 0.000 0.502 283 E N 0.372 120.407 120.200 -0.275 0.000 2.118 283 E HA -0.297 4.051 4.350 -0.004 0.000 0.195 283 E C 2.109 178.668 176.600 -0.069 0.000 0.992 283 E CA 1.324 57.583 56.400 -0.235 0.000 0.804 283 E CB -0.057 29.461 29.700 -0.303 0.000 0.741 283 E HN 0.583 nan 8.360 nan 0.000 0.458 284 E N 0.622 120.805 120.200 -0.029 0.000 2.077 284 E HA -0.228 4.119 4.350 -0.004 0.000 0.193 284 E C 1.924 178.510 176.600 -0.022 0.000 0.989 284 E CA 1.262 57.662 56.400 0.000 0.000 0.800 284 E CB 0.115 29.826 29.700 0.018 0.000 0.746 284 E HN 0.111 nan 8.360 nan 0.000 0.452 285 K N 0.250 120.621 120.400 -0.048 0.000 2.063 285 K HA -0.154 4.164 4.320 -0.004 0.000 0.208 285 K C 2.303 178.881 176.600 -0.037 0.000 1.048 285 K CA 1.375 57.629 56.287 -0.055 0.000 0.928 285 K CB -0.173 32.272 32.500 -0.093 0.000 0.713 285 K HN 0.237 nan 8.250 nan 0.000 0.442 286 L N 1.070 122.273 121.223 -0.034 0.000 2.017 286 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 286 L C 1.843 178.707 176.870 -0.010 0.000 1.073 286 L CA 1.208 56.036 54.840 -0.021 0.000 0.745 286 L CB -0.456 41.590 42.059 -0.023 0.000 0.894 286 L HN 0.209 nan 8.230 nan 0.000 0.432 287 D N -0.237 120.159 120.400 -0.006 0.000 2.182 287 D HA -0.089 4.548 4.640 -0.004 0.000 0.201 287 D C 0.896 177.197 176.300 0.002 0.000 0.986 287 D CA 0.700 54.703 54.000 0.006 0.000 0.847 287 D CB -0.179 40.631 40.800 0.016 0.000 0.942 287 D HN 0.324 nan 8.370 nan 0.000 0.467 288 N N 0.000 118.697 118.700 -0.005 0.000 1.763 288 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 288 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 288 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667