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 2e0x_1_C DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GXVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF XLIRSKNGNT TAIDFREXAP AKATRDXFLD DATA SEQUENCE DQGNPDSKKS LTSHLASGTP GTVAGFSLAL DKYGTXPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEXIAENG PDEFYKGTIA EQIAQEXQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SXPPPSSGGI HIVQILNILE NFDXKKYGFG SADAXQIXAE DATA SEQUENCE AEKYAYADRS EYLGDPDFVK VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGKLAPYE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.616 177.584 0.054 0.000 1.274 29 A CA 0.000 52.063 52.037 0.043 0.000 0.836 29 A CB 0.000 19.095 19.000 0.159 0.000 0.831 30 P HA 0.637 nan 4.420 nan 0.000 0.277 30 P C -2.611 174.721 177.300 0.054 0.000 1.276 30 P CA -0.865 62.257 63.100 0.037 0.000 0.788 30 P CB -0.891 30.825 31.700 0.026 0.000 1.114 31 P HA 0.106 nan 4.420 nan 0.000 0.269 31 P C -0.369 176.947 177.300 0.028 0.000 1.209 31 P CA -0.158 62.970 63.100 0.048 0.000 0.776 31 P CB 0.201 31.927 31.700 0.042 0.000 0.876 32 V N 1.644 121.566 119.914 0.014 0.000 2.834 32 V HA 0.240 4.362 4.120 0.003 0.000 0.301 32 V C 0.649 176.659 176.094 -0.140 0.000 1.066 32 V CA 0.131 62.368 62.300 -0.105 0.000 1.052 32 V CB 1.391 33.086 31.823 -0.212 0.000 1.021 32 V HN 0.616 nan 8.190 nan 0.000 0.480 33 S N 2.059 117.642 115.700 -0.195 0.000 2.456 33 S HA 0.473 4.945 4.470 0.003 0.000 0.316 33 S C 0.029 174.501 174.600 -0.214 0.000 1.089 33 S CA -0.517 57.611 58.200 -0.118 0.000 1.101 33 S CB 0.438 63.613 63.200 -0.041 0.000 0.995 33 S HN 0.550 nan 8.310 nan 0.000 0.468 34 Y N 3.487 123.814 120.300 0.044 0.000 2.517 34 Y HA 0.379 4.930 4.550 0.002 0.000 0.281 34 Y C 1.515 177.445 175.900 0.049 0.000 1.125 34 Y CA 0.603 58.730 58.100 0.045 0.000 1.283 34 Y CB 0.336 38.822 38.460 0.044 0.000 1.042 34 Y HN 0.951 nan 8.280 nan 0.000 0.547 35 G N 0.238 109.137 108.800 0.166 0.000 2.841 35 G HA2 0.213 4.175 3.960 0.003 0.000 0.684 35 G HA3 0.213 4.175 3.960 0.003 0.000 0.684 35 G C -1.112 173.869 174.900 0.135 0.000 1.273 35 G CA -0.733 44.447 45.100 0.134 0.000 0.811 35 G HN 0.410 nan 8.290 nan 0.000 0.631 36 V N -0.653 119.335 119.914 0.123 0.000 3.181 36 V HA 0.949 5.071 4.120 0.003 0.000 0.314 36 V C 1.558 177.735 176.094 0.139 0.000 1.173 36 V CA 0.427 62.791 62.300 0.106 0.000 1.052 36 V CB 1.620 33.489 31.823 0.076 0.000 1.123 36 V HN 1.412 nan 8.190 nan 0.000 0.454 37 E N 0.896 121.152 120.200 0.094 0.000 2.110 37 E HA -0.202 4.150 4.350 0.003 0.000 0.193 37 E C 1.397 178.099 176.600 0.168 0.000 0.988 37 E CA 1.849 58.306 56.400 0.096 0.000 0.804 37 E CB -0.547 29.167 29.700 0.023 0.000 0.745 37 E HN 0.794 nan 8.360 nan 0.000 0.458 38 E N 1.354 121.614 120.200 0.101 0.000 2.516 38 E HA -0.021 4.331 4.350 0.003 0.000 0.199 38 E C -0.414 176.205 176.600 0.030 0.000 1.069 38 E CA 0.303 56.740 56.400 0.062 0.000 0.876 38 E CB -0.395 29.325 29.700 0.033 0.000 0.843 38 E HN 0.343 nan 8.360 nan 0.000 0.530 39 D N 0.734 121.156 120.400 0.037 0.000 2.313 39 D HA 0.065 4.707 4.640 0.003 0.000 0.247 39 D C 1.407 177.519 176.300 -0.314 0.000 1.094 39 D CA -0.358 53.582 54.000 -0.100 0.000 0.925 39 D CB 2.218 42.970 40.800 -0.081 0.000 1.188 39 D HN -0.221 nan 8.370 nan 0.000 0.430 40 V N 0.613 120.312 119.914 -0.359 0.000 2.488 40 V HA -0.065 4.057 4.120 0.003 0.000 0.246 40 V C 0.485 176.021 176.094 -0.930 0.000 1.046 40 V CA 1.130 63.066 62.300 -0.605 0.000 1.053 40 V CB -0.277 31.157 31.823 -0.649 0.000 0.679 40 V HN 0.343 nan 8.190 nan 0.000 0.458 41 F N -0.042 119.676 119.950 -0.387 0.000 2.444 41 F HA 0.570 5.098 4.527 0.002 0.000 0.342 41 F C 0.149 175.729 175.800 -0.367 0.000 1.121 41 F CA -0.813 56.996 58.000 -0.319 0.000 0.997 41 F CB 0.853 39.755 39.000 -0.164 0.000 1.130 41 F HN 0.039 nan 8.300 nan 0.000 0.454 42 H N 2.624 121.779 119.070 0.140 0.000 2.511 42 H HA 0.362 4.919 4.556 0.003 0.000 0.328 42 H C -2.143 173.234 175.328 0.082 0.000 1.044 42 H CA -2.030 54.068 56.048 0.083 0.000 1.212 42 H CB 1.222 31.010 29.762 0.044 0.000 1.428 42 H HN 0.392 nan 8.280 nan 0.000 0.483 43 P HA 0.016 nan 4.420 nan 0.000 0.269 43 P C -0.029 177.336 177.300 0.108 0.000 1.209 43 P CA -0.459 62.715 63.100 0.123 0.000 0.776 43 P CB 0.758 32.526 31.700 0.112 0.000 0.876 44 V N 3.643 123.605 119.914 0.079 0.000 2.763 44 V HA 0.079 4.201 4.120 0.003 0.000 0.306 44 V C 0.927 177.051 176.094 0.050 0.000 1.059 44 V CA 0.361 62.694 62.300 0.056 0.000 1.138 44 V CB -0.121 31.727 31.823 0.042 0.000 0.940 44 V HN 0.487 nan 8.190 nan 0.000 0.489 45 R N 2.467 122.988 120.500 0.036 0.000 2.686 45 R HA 0.846 5.188 4.340 0.003 0.000 0.286 45 R C -0.731 175.579 176.300 0.017 0.000 0.969 45 R CA -0.502 55.616 56.100 0.030 0.000 0.898 45 R CB 2.275 32.591 30.300 0.027 0.000 1.183 45 R HN 0.837 nan 8.270 nan 0.000 0.456 46 A N 1.369 124.197 122.820 0.014 0.000 2.609 46 A HA 0.433 4.755 4.320 0.003 0.000 0.291 46 A C -0.609 176.975 177.584 0.000 0.000 1.096 46 A CA -0.745 51.296 52.037 0.006 0.000 0.684 46 A CB 1.735 20.740 19.000 0.008 0.000 1.282 46 A HN 0.751 nan 8.150 nan 0.000 0.412 47 K N -0.463 119.935 120.400 -0.004 0.000 2.391 47 K HA 0.134 4.456 4.320 0.003 0.000 0.197 47 K C 1.186 177.781 176.600 -0.008 0.000 1.087 47 K CA 0.574 56.855 56.287 -0.009 0.000 1.012 47 K CB 0.676 33.169 32.500 -0.011 0.000 0.925 47 K HN 0.706 nan 8.250 nan 0.000 0.547 48 Q N -0.394 119.403 119.800 -0.004 0.000 2.619 48 Q HA 0.207 4.549 4.340 0.003 0.000 0.195 48 Q C 0.812 176.812 176.000 -0.000 0.000 0.910 48 Q CA 0.136 55.937 55.803 -0.003 0.000 0.862 48 Q CB 0.675 29.411 28.738 -0.003 0.000 1.123 48 Q HN 0.149 nan 8.270 nan 0.000 0.636 52 A N 3.231 126.048 122.820 -0.005 0.000 2.304 52 A HA 1.023 5.345 4.320 0.003 0.000 0.314 52 A C -0.079 177.494 177.584 -0.019 0.000 1.187 52 A CA 0.180 52.212 52.037 -0.008 0.000 0.810 52 A CB 1.584 20.583 19.000 -0.001 0.000 1.183 52 A HN 1.755 nan 8.150 nan 0.000 0.487 53 S N 0.926 116.607 115.700 -0.032 0.000 2.656 53 S HA 0.407 4.879 4.470 0.003 0.000 0.273 53 S C 0.221 174.773 174.600 -0.080 0.000 1.168 53 S CA 0.151 58.319 58.200 -0.054 0.000 0.817 53 S CB 0.996 64.162 63.200 -0.058 0.000 1.146 53 S HN 1.294 nan 8.310 nan 0.000 0.475 54 V N 0.645 120.475 119.914 -0.138 0.000 3.305 54 V HA 0.170 4.292 4.120 0.003 0.000 0.269 54 V C -0.004 175.980 176.094 -0.183 0.000 1.157 54 V CA 2.100 64.281 62.300 -0.198 0.000 1.157 54 V CB -1.066 30.527 31.823 -0.384 0.000 0.772 54 V HN 0.883 nan 8.190 nan 0.000 0.498 55 D N -2.252 118.064 120.400 -0.139 0.000 2.936 55 D HA 0.555 5.197 4.640 0.003 0.000 0.238 55 D C 0.704 176.967 176.300 -0.062 0.000 1.248 55 D CA 0.317 54.260 54.000 -0.095 0.000 0.903 55 D CB 1.911 42.645 40.800 -0.110 0.000 1.544 55 D HN 0.013 nan 8.370 nan 0.000 0.543 56 A N 2.438 125.236 122.820 -0.036 0.000 1.883 56 A HA -0.161 4.161 4.320 0.003 0.000 0.217 56 A C 1.944 179.508 177.584 -0.034 0.000 1.186 56 A CA 2.125 54.148 52.037 -0.024 0.000 0.624 56 A CB -0.835 18.163 19.000 -0.004 0.000 0.822 56 A HN 0.647 nan 8.150 nan 0.000 0.444 57 T N 0.180 114.702 114.554 -0.054 0.000 2.708 57 T HA -0.024 4.327 4.350 0.003 0.000 0.266 57 T C 2.226 176.883 174.700 -0.071 0.000 1.037 57 T CA 1.699 63.756 62.100 -0.072 0.000 1.146 57 T CB -0.471 68.314 68.868 -0.139 0.000 0.865 57 T HN 0.616 nan 8.240 nan 0.000 0.435 58 A N 1.228 123.999 122.820 -0.081 0.000 1.902 58 A HA -0.115 4.207 4.320 0.003 0.000 0.217 58 A C 2.569 180.127 177.584 -0.042 0.000 1.181 58 A CA 2.079 54.080 52.037 -0.060 0.000 0.623 58 A CB -1.316 17.647 19.000 -0.061 0.000 0.818 58 A HN 0.458 nan 8.150 nan 0.000 0.443 59 T N 0.494 115.024 114.554 -0.041 0.000 2.635 59 T HA -0.234 4.118 4.350 0.003 0.000 0.267 59 T C 2.047 176.734 174.700 -0.022 0.000 1.040 59 T CA 1.980 64.062 62.100 -0.029 0.000 1.156 59 T CB -0.379 68.474 68.868 -0.025 0.000 0.863 59 T HN 0.671 nan 8.240 nan 0.000 0.430 60 Q N 0.256 120.044 119.800 -0.021 0.000 2.124 60 Q HA -0.056 4.286 4.340 0.003 0.000 0.202 60 Q C 2.545 178.537 176.000 -0.013 0.000 0.977 60 Q CA 1.006 56.801 55.803 -0.013 0.000 0.850 60 Q CB -0.474 28.258 28.738 -0.010 0.000 0.901 60 Q HN 0.346 nan 8.270 nan 0.000 0.429 61 V N 0.909 120.812 119.914 -0.017 0.000 2.287 61 V HA -0.256 3.865 4.120 0.003 0.000 0.248 61 V C 2.264 178.351 176.094 -0.013 0.000 1.053 61 V CA 2.117 64.410 62.300 -0.012 0.000 1.027 61 V CB -1.227 30.589 31.823 -0.011 0.000 0.646 61 V HN 0.563 nan 8.190 nan 0.000 0.447 62 G N -0.424 108.365 108.800 -0.018 0.000 2.421 62 G HA2 -0.198 3.764 3.960 0.003 0.000 0.216 62 G HA3 -0.198 3.764 3.960 0.003 0.000 0.216 62 G C 1.668 176.559 174.900 -0.015 0.000 1.171 62 G CA 1.178 46.266 45.100 -0.021 0.000 0.775 62 G HN 0.387 nan 8.290 nan 0.000 0.543 63 V N 1.378 121.285 119.914 -0.012 0.000 2.407 63 V HA -0.155 3.967 4.120 0.003 0.000 0.248 63 V C 2.516 178.607 176.094 -0.006 0.000 1.055 63 V CA 2.133 64.429 62.300 -0.007 0.000 1.049 63 V CB -0.417 31.403 31.823 -0.005 0.000 0.662 63 V HN 0.247 nan 8.190 nan 0.000 0.455 64 D N -0.158 120.238 120.400 -0.006 0.000 2.178 64 D HA -0.100 4.542 4.640 0.003 0.000 0.201 64 D C 2.084 178.382 176.300 -0.004 0.000 0.980 64 D CA 0.953 54.951 54.000 -0.003 0.000 0.842 64 D CB -0.100 40.699 40.800 -0.001 0.000 0.948 64 D HN 0.266 nan 8.370 nan 0.000 0.472 65 I N 0.643 121.209 120.570 -0.007 0.000 2.202 65 I HA -0.180 3.992 4.170 0.003 0.000 0.242 65 I C 2.468 178.580 176.117 -0.008 0.000 1.091 65 I CA 0.687 61.982 61.300 -0.009 0.000 1.368 65 I CB -0.912 37.079 38.000 -0.015 0.000 1.058 65 I HN 0.069 nan 8.210 nan 0.000 0.410 66 L N 0.461 121.679 121.223 -0.008 0.000 2.012 66 L HA -0.250 4.092 4.340 0.003 0.000 0.210 66 L C 2.550 179.418 176.870 -0.004 0.000 1.073 66 L CA 1.599 56.435 54.840 -0.006 0.000 0.748 66 L CB -0.697 41.359 42.059 -0.006 0.000 0.891 66 L HN 0.192 nan 8.230 nan 0.000 0.431 67 K N 0.095 120.493 120.400 -0.003 0.000 2.103 67 K HA -0.192 4.129 4.320 0.003 0.000 0.207 67 K C 1.860 178.458 176.600 -0.002 0.000 1.048 67 K CA 1.367 57.652 56.287 -0.002 0.000 0.930 67 K CB -0.124 32.375 32.500 -0.001 0.000 0.716 67 K HN 0.365 nan 8.250 nan 0.000 0.444 68 E N -0.683 119.515 120.200 -0.003 0.000 2.478 68 E HA -0.066 4.286 4.350 0.003 0.000 0.198 68 E C 0.851 177.449 176.600 -0.003 0.000 1.046 68 E CA 0.481 56.879 56.400 -0.003 0.000 0.870 68 E CB 0.208 29.906 29.700 -0.003 0.000 0.818 68 E HN 0.548 nan 8.360 nan 0.000 0.527 69 G N 0.624 109.422 108.800 -0.003 0.000 2.184 69 G HA2 -0.205 3.756 3.960 0.003 0.000 0.206 69 G HA3 -0.205 3.756 3.960 0.003 0.000 0.206 69 G C 0.482 175.380 174.900 -0.003 0.000 0.995 69 G CA -0.372 44.727 45.100 -0.003 0.000 0.651 69 G HN 0.470 nan 8.290 nan 0.000 0.511 70 G N 0.515 109.312 108.800 -0.004 0.000 2.491 70 G HA2 0.481 4.443 3.960 0.003 0.000 0.242 70 G HA3 0.481 4.443 3.960 0.003 0.000 0.242 70 G C 0.511 175.409 174.900 -0.003 0.000 1.266 70 G CA 0.578 45.675 45.100 -0.005 0.000 0.844 70 G HN 0.984 nan 8.290 nan 0.000 0.571 71 N N 0.253 118.953 118.700 0.001 0.000 2.366 71 N HA 0.388 5.130 4.740 0.003 0.000 0.277 71 N C 1.467 176.976 175.510 -0.001 0.000 1.275 71 N CA 0.078 53.131 53.050 0.005 0.000 0.964 71 N CB 0.607 39.103 38.487 0.016 0.000 1.167 71 N HN 0.429 nan 8.380 nan 0.000 0.568 72 A N -0.111 122.709 122.820 -0.001 0.000 1.908 72 A HA -0.092 4.230 4.320 0.003 0.000 0.218 72 A C 2.197 179.771 177.584 -0.017 0.000 1.181 72 A CA 1.982 54.013 52.037 -0.010 0.000 0.627 72 A CB -1.130 17.864 19.000 -0.011 0.000 0.818 72 A HN 0.452 nan 8.150 nan 0.000 0.445 73 V N 0.665 120.577 119.914 -0.003 0.000 2.295 73 V HA -0.247 3.875 4.120 0.003 0.000 0.246 73 V C 2.189 178.268 176.094 -0.025 0.000 1.049 73 V CA 2.209 64.507 62.300 -0.002 0.000 1.024 73 V CB -0.834 31.023 31.823 0.057 0.000 0.648 73 V HN 0.523 nan 8.190 nan 0.000 0.447 74 D N 0.678 121.071 120.400 -0.012 0.000 2.116 74 D HA -0.190 4.452 4.640 0.003 0.000 0.193 74 D C 2.217 178.490 176.300 -0.046 0.000 0.998 74 D CA 1.887 55.873 54.000 -0.023 0.000 0.836 74 D CB -0.280 40.512 40.800 -0.012 0.000 0.951 74 D HN 0.471 nan 8.370 nan 0.000 0.449 75 A N 1.029 123.824 122.820 -0.041 0.000 1.930 75 A HA 0.026 4.347 4.320 0.003 0.000 0.217 75 A C 2.327 179.864 177.584 -0.078 0.000 1.175 75 A CA 2.010 54.019 52.037 -0.046 0.000 0.627 75 A CB -0.562 18.419 19.000 -0.030 0.000 0.815 75 A HN 0.242 nan 8.150 nan 0.000 0.443 76 A N -0.575 122.187 122.820 -0.095 0.000 1.930 76 A HA 0.044 4.366 4.320 0.003 0.000 0.217 76 A C 2.191 179.584 177.584 -0.319 0.000 1.175 76 A CA 1.717 53.667 52.037 -0.145 0.000 0.627 76 A CB -0.738 18.201 19.000 -0.101 0.000 0.815 76 A HN 0.356 nan 8.150 nan 0.000 0.443 77 V N -0.236 119.478 119.914 -0.333 0.000 2.379 77 V HA -0.179 3.942 4.120 0.003 0.000 0.245 77 V C 3.044 178.995 176.094 -0.240 0.000 1.044 77 V CA 1.670 63.658 62.300 -0.520 0.000 1.036 77 V CB -1.215 30.452 31.823 -0.260 0.000 0.664 77 V HN 0.592 nan 8.190 nan 0.000 0.453 78 A N -0.035 122.729 122.820 -0.093 0.000 1.917 78 A HA -0.194 4.128 4.320 0.003 0.000 0.219 78 A C 2.402 179.983 177.584 -0.005 0.000 1.182 78 A CA 2.306 54.339 52.037 -0.008 0.000 0.633 78 A CB -0.734 18.254 19.000 -0.020 0.000 0.819 78 A HN 0.341 nan 8.150 nan 0.000 0.448 79 V N -0.261 119.610 119.914 -0.071 0.000 2.358 79 V HA -0.152 3.970 4.120 0.003 0.000 0.246 79 V C 2.824 178.892 176.094 -0.043 0.000 1.047 79 V CA 1.891 64.159 62.300 -0.053 0.000 1.035 79 V CB -1.408 30.379 31.823 -0.061 0.000 0.658 79 V HN 0.624 nan 8.190 nan 0.000 0.452 80 G N -1.619 107.085 108.800 -0.160 0.000 2.440 80 G HA2 -0.290 3.672 3.960 0.003 0.000 0.218 80 G HA3 -0.290 3.672 3.960 0.003 0.000 0.218 80 G C 1.504 176.457 174.900 0.088 0.000 1.154 80 G CA 0.979 46.046 45.100 -0.055 0.000 0.767 80 G HN 0.528 nan 8.290 nan 0.000 0.552 81 Y N 1.034 121.365 120.300 0.051 0.000 2.220 81 Y HA 0.086 4.638 4.550 0.003 0.000 0.291 81 Y C 3.156 179.102 175.900 0.076 0.000 1.129 81 Y CA 0.872 59.038 58.100 0.109 0.000 1.161 81 Y CB -0.086 38.416 38.460 0.069 0.000 0.997 81 Y HN 0.268 nan 8.280 nan 0.000 0.522 82 A N 0.127 123.048 122.820 0.168 0.000 1.883 82 A HA -0.189 4.133 4.320 0.003 0.000 0.217 82 A C 2.147 179.759 177.584 0.047 0.000 1.186 82 A CA 1.671 53.754 52.037 0.076 0.000 0.624 82 A CB -1.127 17.883 19.000 0.018 0.000 0.822 82 A HN 0.479 nan 8.150 nan 0.000 0.444 83 L N -0.723 120.536 121.223 0.059 0.000 2.191 83 L HA -0.173 4.169 4.340 0.003 0.000 0.212 83 L C 2.944 179.891 176.870 0.128 0.000 1.103 83 L CA 0.785 55.675 54.840 0.084 0.000 0.769 83 L CB -0.458 41.653 42.059 0.087 0.000 0.908 83 L HN 0.445 nan 8.230 nan 0.000 0.438 84 A N -0.681 122.214 122.820 0.124 0.000 2.070 84 A HA -0.090 4.232 4.320 0.003 0.000 0.220 84 A C 2.175 179.856 177.584 0.161 0.000 1.159 84 A CA 1.618 53.730 52.037 0.126 0.000 0.656 84 A CB -0.340 18.724 19.000 0.106 0.000 0.800 84 A HN 0.257 nan 8.150 nan 0.000 0.453 85 V N -1.047 118.959 119.914 0.154 0.000 2.788 85 V HA -0.061 4.061 4.120 0.003 0.000 0.241 85 V C 2.567 178.764 176.094 0.173 0.000 1.083 85 V CA 1.864 64.275 62.300 0.184 0.000 1.103 85 V CB -0.385 31.527 31.823 0.148 0.000 0.800 85 V HN 0.712 nan 8.190 nan 0.000 0.476 86 T N -2.911 111.617 114.554 -0.043 0.000 3.065 86 T HA 0.027 4.379 4.350 0.003 0.000 0.252 86 T C 0.838 175.591 174.700 0.088 0.000 1.099 86 T CA 0.745 62.657 62.100 -0.312 0.000 1.063 86 T CB -0.204 68.321 68.868 -0.572 0.000 0.948 86 T HN 0.494 nan 8.240 nan 0.000 0.506 87 H N 1.613 120.708 119.070 0.042 0.000 2.511 87 H HA 0.373 4.931 4.556 0.003 0.000 0.228 87 H C -2.225 173.148 175.328 0.074 0.000 1.424 87 H CA -1.926 54.158 56.048 0.061 0.000 1.321 87 H CB 1.148 30.922 29.762 0.020 0.000 1.720 87 H HN -0.008 nan 8.280 nan 0.000 0.512 88 P HA -0.167 nan 4.420 nan 0.000 0.223 88 P C 1.085 178.289 177.300 -0.160 0.000 1.144 88 P CA 0.832 63.938 63.100 0.010 0.000 0.783 88 P CB 0.549 32.327 31.700 0.130 0.000 0.771 89 Q N 0.041 119.641 119.800 -0.333 0.000 2.133 89 Q HA -0.142 4.200 4.340 0.003 0.000 0.208 89 Q C 2.040 177.882 176.000 -0.265 0.000 0.991 89 Q CA 2.801 58.377 55.803 -0.378 0.000 0.867 89 Q CB -0.641 27.730 28.738 -0.611 0.000 0.911 89 Q HN 0.358 nan 8.270 nan 0.000 0.417 90 A N -1.242 121.455 122.820 -0.205 0.000 1.704 90 A HA 0.386 4.708 4.320 0.003 0.000 0.205 90 A C 1.098 178.723 177.584 0.069 0.000 1.837 90 A CA 0.174 52.201 52.037 -0.016 0.000 1.364 90 A CB -0.521 18.528 19.000 0.081 0.000 1.377 90 A HN 0.295 nan 8.150 nan 0.000 0.390 91 G N 1.241 110.147 108.800 0.178 0.000 2.321 91 G HA2 0.372 4.334 3.960 0.003 0.000 0.237 91 G HA3 0.372 4.334 3.960 0.003 0.000 0.237 91 G C -0.295 174.647 174.900 0.071 0.000 1.282 91 G CA 0.792 45.978 45.100 0.142 0.000 0.886 91 G HN 1.164 nan 8.290 nan 0.000 0.528 92 N N -0.260 118.464 118.700 0.039 0.000 2.859 92 N HA 0.291 5.033 4.740 0.003 0.000 0.250 92 N C 0.034 175.500 175.510 -0.073 0.000 1.341 92 N CA -0.966 52.083 53.050 -0.002 0.000 0.881 92 N CB 0.986 39.456 38.487 -0.029 0.000 1.516 92 N HN 0.203 nan 8.380 nan 0.000 0.503 93 L N -0.684 120.512 121.223 -0.045 0.000 2.609 93 L HA 0.422 4.764 4.340 0.003 0.000 0.230 93 L C 1.494 178.315 176.870 -0.082 0.000 1.087 93 L CA 0.444 55.206 54.840 -0.130 0.000 0.874 93 L CB 0.269 42.344 42.059 0.027 0.000 1.114 93 L HN 0.921 nan 8.230 nan 0.000 0.488 94 G N -0.174 108.637 108.800 0.019 0.000 3.371 94 G HA2 0.392 4.354 3.960 0.003 0.000 0.248 94 G HA3 0.392 4.354 3.960 0.003 0.000 0.248 94 G C 0.493 175.392 174.900 -0.002 0.000 1.161 94 G CA 0.506 45.648 45.100 0.070 0.000 0.796 94 G HN 0.363 nan 8.290 nan 0.000 0.539 95 G N -0.905 107.857 108.800 -0.063 0.000 3.356 95 G HA2 0.716 4.678 3.960 0.003 0.000 0.178 95 G HA3 0.716 4.678 3.960 0.003 0.000 0.178 95 G C -0.112 174.724 174.900 -0.106 0.000 1.130 95 G CA -0.046 45.006 45.100 -0.079 0.000 0.800 95 G HN 0.824 nan 8.290 nan 0.000 0.669 96 G N -2.867 105.860 108.800 -0.120 0.000 2.495 96 G HA2 0.711 4.673 3.960 0.003 0.000 0.294 96 G HA3 0.711 4.673 3.960 0.003 0.000 0.294 96 G C -0.553 174.123 174.900 -0.373 0.000 1.397 96 G CA 0.435 45.453 45.100 -0.136 0.000 0.790 96 G HN 1.863 nan 8.290 nan 0.000 0.486 97 G N -1.811 106.447 108.800 -0.903 0.000 2.348 97 G HA2 0.639 4.601 3.960 0.003 0.000 0.296 97 G HA3 0.639 4.601 3.960 0.003 0.000 0.296 97 G C -1.919 171.936 174.900 -1.741 0.000 1.258 97 G CA -0.479 43.858 45.100 -1.271 0.000 0.868 97 G HN 0.818 nan 8.290 nan 0.000 0.488 101 I N 3.786 124.281 120.570 -0.125 0.000 2.436 101 I HA 0.577 4.749 4.170 0.003 0.000 0.289 101 I C -0.424 175.563 176.117 -0.218 0.000 1.010 101 I CA -0.657 60.528 61.300 -0.191 0.000 1.098 101 I CB 2.007 39.792 38.000 -0.358 0.000 1.266 101 I HN 0.549 nan 8.210 nan 0.000 0.434 102 R N 4.421 124.817 120.500 -0.172 0.000 2.393 102 R HA 0.555 4.897 4.340 0.003 0.000 0.315 102 R C -0.856 175.367 176.300 -0.127 0.000 0.952 102 R CA -0.257 55.733 56.100 -0.184 0.000 0.842 102 R CB 1.500 31.687 30.300 -0.187 0.000 1.163 102 R HN 0.696 nan 8.270 nan 0.000 0.450 103 S N 2.648 118.278 115.700 -0.116 0.000 2.652 103 S HA 0.091 4.563 4.470 0.003 0.000 0.270 103 S C 0.850 175.427 174.600 -0.038 0.000 1.243 103 S CA -0.816 57.351 58.200 -0.055 0.000 0.999 103 S CB 1.485 64.676 63.200 -0.014 0.000 0.973 103 S HN 0.727 nan 8.310 nan 0.000 0.544 104 K N 1.267 121.659 120.400 -0.014 0.000 2.280 104 K HA -0.130 4.192 4.320 0.003 0.000 0.202 104 K C 0.937 177.534 176.600 -0.005 0.000 1.047 104 K CA 1.519 57.801 56.287 -0.007 0.000 0.942 104 K CB -0.456 32.045 32.500 0.001 0.000 0.739 104 K HN 0.551 nan 8.250 nan 0.000 0.457 105 N N 0.665 119.364 118.700 -0.003 0.000 2.461 105 N HA -0.001 4.741 4.740 0.003 0.000 0.188 105 N C 1.103 176.608 175.510 -0.008 0.000 1.134 105 N CA 0.926 53.976 53.050 0.000 0.000 0.878 105 N CB 0.389 38.882 38.487 0.010 0.000 0.972 105 N HN 0.496 nan 8.380 nan 0.000 0.456 106 G N -0.524 108.260 108.800 -0.027 0.000 2.195 106 G HA2 -0.281 3.681 3.960 0.003 0.000 0.246 106 G HA3 -0.281 3.681 3.960 0.003 0.000 0.246 106 G C -0.332 174.518 174.900 -0.082 0.000 0.984 106 G CA -0.082 44.992 45.100 -0.043 0.000 0.633 106 G HN 0.484 nan 8.290 nan 0.000 0.525 107 N N 1.421 120.080 118.700 -0.068 0.000 2.492 107 N HA 0.492 5.234 4.740 0.003 0.000 0.262 107 N C -0.036 175.371 175.510 -0.173 0.000 1.202 107 N CA 0.832 53.831 53.050 -0.084 0.000 0.926 107 N CB 1.002 39.475 38.487 -0.023 0.000 1.078 107 N HN 0.271 nan 8.380 nan 0.000 0.454 108 T N 0.096 114.518 114.554 -0.220 0.000 2.861 108 T HA 0.519 4.871 4.350 0.003 0.000 0.287 108 T C -0.024 174.559 174.700 -0.195 0.000 1.003 108 T CA -0.577 61.343 62.100 -0.301 0.000 0.977 108 T CB 1.954 70.464 68.868 -0.596 0.000 0.996 108 T HN 0.365 nan 8.240 nan 0.000 0.448 109 T N 0.982 115.415 114.554 -0.201 0.000 2.903 109 T HA 0.734 5.085 4.350 0.003 0.000 0.299 109 T C -1.578 173.053 174.700 -0.116 0.000 1.093 109 T CA -0.542 61.474 62.100 -0.141 0.000 1.002 109 T CB 1.250 70.032 68.868 -0.143 0.000 1.127 109 T HN 0.808 nan 8.240 nan 0.000 0.488 110 A N 3.888 126.666 122.820 -0.070 0.000 2.318 110 A HA 0.791 5.113 4.320 0.003 0.000 0.317 110 A C -0.669 176.923 177.584 0.013 0.000 1.159 110 A CA -0.650 51.357 52.037 -0.050 0.000 0.799 110 A CB 0.371 19.306 19.000 -0.108 0.000 1.194 110 A HN 0.812 nan 8.150 nan 0.000 0.479 111 I N 2.407 123.037 120.570 0.100 0.000 2.330 111 I HA 0.216 4.388 4.170 0.003 0.000 0.289 111 I C -0.643 175.649 176.117 0.292 0.000 1.001 111 I CA -0.451 60.978 61.300 0.214 0.000 1.193 111 I CB 1.678 39.859 38.000 0.302 0.000 1.345 111 I HN 0.612 nan 8.210 nan 0.000 0.461 112 D N 7.690 128.231 120.400 0.235 0.000 2.428 112 D HA 0.166 4.807 4.640 0.003 0.000 0.221 112 D C -0.279 176.230 176.300 0.349 0.000 1.123 112 D CA -0.449 53.713 54.000 0.269 0.000 0.869 112 D CB 0.485 41.369 40.800 0.140 0.000 1.032 112 D HN 0.381 nan 8.370 nan 0.000 0.506 113 F N 2.078 122.180 119.950 0.253 0.000 2.908 113 F HA 0.473 5.002 4.527 0.003 0.000 0.328 113 F C 0.344 176.221 175.800 0.129 0.000 1.211 113 F CA -1.338 56.784 58.000 0.203 0.000 1.291 113 F CB -0.153 38.886 39.000 0.065 0.000 0.962 113 F HN 0.021 nan 8.300 nan 0.000 0.505 114 R N 1.881 122.415 120.500 0.056 0.000 2.594 114 R HA 0.227 4.569 4.340 0.003 0.000 0.272 114 R C 0.180 176.582 176.300 0.170 0.000 1.074 114 R CA -0.041 56.029 56.100 -0.051 0.000 1.105 114 R CB 0.493 30.789 30.300 -0.007 0.000 1.008 114 R HN 0.432 nan 8.270 nan 0.000 0.472 118 P HA 0.405 nan 4.420 nan 0.000 0.268 118 P C 1.222 178.561 177.300 0.066 0.000 1.208 118 P CA 0.456 63.604 63.100 0.080 0.000 0.777 118 P CB 0.768 32.504 31.700 0.061 0.000 0.875 119 A N 2.430 125.291 122.820 0.069 0.000 1.978 119 A HA -0.212 4.110 4.320 0.003 0.000 0.220 119 A C 1.615 179.222 177.584 0.038 0.000 1.170 119 A CA 1.583 53.656 52.037 0.060 0.000 0.636 119 A CB -0.774 18.262 19.000 0.059 0.000 0.810 119 A HN 0.556 nan 8.150 nan 0.000 0.448 120 K N -0.038 120.378 120.400 0.026 0.000 2.487 120 K HA 0.337 4.659 4.320 0.003 0.000 0.192 120 K C 0.601 177.190 176.600 -0.017 0.000 1.027 120 K CA 0.226 56.517 56.287 0.006 0.000 1.054 120 K CB -0.032 32.470 32.500 0.004 0.000 0.824 120 K HN 0.468 nan 8.250 nan 0.000 0.510 121 A N 1.543 124.354 122.820 -0.016 0.000 2.483 121 A HA 0.203 4.525 4.320 0.003 0.000 0.238 121 A C 0.365 177.911 177.584 -0.063 0.000 1.070 121 A CA 0.097 52.100 52.037 -0.056 0.000 0.770 121 A CB 0.085 19.064 19.000 -0.035 0.000 1.008 121 A HN 0.281 nan 8.150 nan 0.000 0.497 122 T N -0.772 113.715 114.554 -0.111 0.000 2.909 122 T HA 0.491 4.843 4.350 0.003 0.000 0.299 122 T C 0.868 175.505 174.700 -0.106 0.000 1.073 122 T CA -0.711 61.337 62.100 -0.086 0.000 0.999 122 T CB 1.515 70.337 68.868 -0.077 0.000 1.098 122 T HN 0.696 nan 8.240 nan 0.000 0.477 123 R N 0.469 120.935 120.500 -0.058 0.000 2.134 123 R HA -0.141 4.201 4.340 0.003 0.000 0.248 123 R C -0.101 176.171 176.300 -0.046 0.000 1.143 123 R CA 2.005 58.082 56.100 -0.038 0.000 0.957 123 R CB -0.233 30.059 30.300 -0.014 0.000 0.867 123 R HN 0.717 nan 8.270 nan 0.000 0.441 127 L N 2.639 123.937 121.223 0.124 0.000 2.349 127 L HA 0.344 4.686 4.340 0.003 0.000 0.275 127 L C 0.534 177.441 176.870 0.060 0.000 1.115 127 L CA -0.502 54.385 54.840 0.078 0.000 0.820 127 L CB 0.354 42.440 42.059 0.045 0.000 1.135 127 L HN 0.083 nan 8.230 nan 0.000 0.445 128 D N 0.459 120.890 120.400 0.052 0.000 2.440 128 D HA -0.004 4.638 4.640 0.003 0.000 0.269 128 D C 0.414 176.729 176.300 0.025 0.000 1.249 128 D CA -0.493 53.530 54.000 0.038 0.000 1.055 128 D CB 0.470 41.291 40.800 0.034 0.000 1.104 128 D HN 0.374 nan 8.370 nan 0.000 0.561 129 D N -1.374 119.038 120.400 0.019 0.000 2.351 129 D HA -0.107 4.535 4.640 0.003 0.000 0.216 129 D C 1.061 177.368 176.300 0.012 0.000 0.968 129 D CA 1.004 55.013 54.000 0.013 0.000 0.899 129 D CB -0.045 40.762 40.800 0.011 0.000 0.907 129 D HN 0.450 nan 8.370 nan 0.000 0.514 130 Q N -1.177 118.631 119.800 0.013 0.000 2.219 130 Q HA 0.312 4.654 4.340 0.003 0.000 0.209 130 Q C 0.849 176.857 176.000 0.013 0.000 0.854 130 Q CA 0.228 56.038 55.803 0.011 0.000 0.960 130 Q CB 1.228 29.972 28.738 0.010 0.000 1.116 130 Q HN 0.199 nan 8.270 nan 0.000 0.500 131 G N 1.701 110.510 108.800 0.016 0.000 2.136 131 G HA2 -0.192 3.770 3.960 0.003 0.000 0.242 131 G HA3 -0.192 3.770 3.960 0.003 0.000 0.242 131 G C -0.323 174.590 174.900 0.022 0.000 0.989 131 G CA -0.235 44.875 45.100 0.018 0.000 0.682 131 G HN 0.236 nan 8.290 nan 0.000 0.522 132 N N 0.685 119.401 118.700 0.025 0.000 2.361 132 N HA 0.523 5.265 4.740 0.003 0.000 0.302 132 N C -2.865 172.669 175.510 0.040 0.000 1.074 132 N CA -1.634 51.432 53.050 0.026 0.000 0.850 132 N CB 1.748 40.245 38.487 0.018 0.000 1.228 132 N HN -0.072 nan 8.380 nan 0.000 0.491 133 P HA -0.044 nan 4.420 nan 0.000 0.262 133 P C -0.545 176.778 177.300 0.038 0.000 1.182 133 P CA 0.415 63.547 63.100 0.053 0.000 0.761 133 P CB 0.405 32.121 31.700 0.027 0.000 0.795 134 D N 2.084 122.520 120.400 0.061 0.000 2.454 134 D HA 0.079 4.721 4.640 0.003 0.000 0.225 134 D C 1.016 177.306 176.300 -0.017 0.000 1.081 134 D CA -0.239 53.783 54.000 0.037 0.000 0.864 134 D CB 0.657 41.500 40.800 0.072 0.000 1.040 134 D HN 0.189 nan 8.370 nan 0.000 0.517 135 S N 3.924 119.595 115.700 -0.049 0.000 2.423 135 S HA -0.166 4.306 4.470 0.003 0.000 0.231 135 S C 1.753 176.298 174.600 -0.092 0.000 1.014 135 S CA 0.425 58.565 58.200 -0.100 0.000 0.965 135 S CB -0.043 63.110 63.200 -0.078 0.000 0.785 135 S HN 0.463 nan 8.310 nan 0.000 0.495 136 K N 2.014 122.389 120.400 -0.042 0.000 2.032 136 K HA -0.136 4.186 4.320 0.003 0.000 0.209 136 K C 1.857 178.447 176.600 -0.017 0.000 1.048 136 K CA 1.530 57.803 56.287 -0.024 0.000 0.927 136 K CB -0.415 32.085 32.500 0.000 0.000 0.712 136 K HN 0.442 nan 8.250 nan 0.000 0.441 137 K N 0.641 121.049 120.400 0.014 0.000 2.026 137 K HA -0.087 4.235 4.320 0.003 0.000 0.208 137 K C 2.163 178.754 176.600 -0.015 0.000 1.048 137 K CA 1.929 58.271 56.287 0.093 0.000 0.929 137 K CB -0.171 32.488 32.500 0.265 0.000 0.713 137 K HN 0.372 nan 8.250 nan 0.000 0.439 138 S N -0.008 115.481 115.700 -0.352 0.000 2.562 138 S HA 0.065 4.537 4.470 0.003 0.000 0.221 138 S C 1.627 176.006 174.600 -0.368 0.000 0.975 138 S CA 0.379 58.101 58.200 -0.796 0.000 0.918 138 S CB 0.034 62.404 63.200 -1.384 0.000 0.772 138 S HN 0.176 nan 8.310 nan 0.000 0.531 139 L N 0.530 121.631 121.223 -0.204 0.000 2.730 139 L HA 0.220 4.562 4.340 0.003 0.000 0.236 139 L C 2.207 179.023 176.870 -0.090 0.000 1.061 139 L CA 0.943 55.701 54.840 -0.136 0.000 0.898 139 L CB 0.327 42.316 42.059 -0.117 0.000 1.270 139 L HN 0.506 nan 8.230 nan 0.000 0.500 140 T N -4.352 110.164 114.554 -0.064 0.000 2.975 140 T HA 0.147 4.499 4.350 0.003 0.000 0.261 140 T C 0.813 175.497 174.700 -0.027 0.000 0.984 140 T CA 0.236 62.308 62.100 -0.046 0.000 0.911 140 T CB 0.190 69.039 68.868 -0.030 0.000 1.127 140 T HN 0.144 nan 8.240 nan 0.000 0.514 141 S N 0.390 116.096 115.700 0.011 0.000 2.693 141 S HA 0.376 4.848 4.470 0.003 0.000 0.276 141 S C 0.703 175.338 174.600 0.059 0.000 1.192 141 S CA -0.376 57.873 58.200 0.082 0.000 0.994 141 S CB 0.736 64.013 63.200 0.128 0.000 1.012 141 S HN 0.263 nan 8.310 nan 0.000 0.550 142 H N 0.385 119.477 119.070 0.038 0.000 2.489 142 H HA 0.153 4.711 4.556 0.003 0.000 0.293 142 H C 1.336 176.702 175.328 0.063 0.000 1.066 142 H CA 1.477 57.545 56.048 0.034 0.000 1.305 142 H CB -0.487 29.286 29.762 0.018 0.000 1.386 142 H HN 0.435 nan 8.280 nan 0.000 0.551 143 L N -0.451 120.896 121.223 0.207 0.000 2.465 143 L HA -0.015 4.327 4.340 0.003 0.000 0.224 143 L C 2.337 179.393 176.870 0.310 0.000 1.145 143 L CA 0.546 55.520 54.840 0.224 0.000 0.834 143 L CB -0.287 41.922 42.059 0.250 0.000 0.944 143 L HN 0.309 nan 8.230 nan 0.000 0.451 144 A N -0.890 122.045 122.820 0.191 0.000 2.119 144 A HA 0.010 4.332 4.320 0.003 0.000 0.217 144 A C 1.278 178.903 177.584 0.069 0.000 1.153 144 A CA 0.400 52.492 52.037 0.090 0.000 0.692 144 A CB -0.142 18.841 19.000 -0.029 0.000 0.799 144 A HN 0.302 nan 8.150 nan 0.000 0.458 145 S N 0.210 115.952 115.700 0.070 0.000 2.499 145 S HA 0.512 4.984 4.470 0.003 0.000 0.279 145 S C 0.505 175.147 174.600 0.070 0.000 1.219 145 S CA -0.239 57.985 58.200 0.040 0.000 1.062 145 S CB 1.396 64.606 63.200 0.015 0.000 0.978 145 S HN 0.550 nan 8.310 nan 0.000 0.489 146 G N 1.468 110.302 108.800 0.056 0.000 2.476 146 G HA2 0.422 4.384 3.960 0.003 0.000 0.286 146 G HA3 0.422 4.384 3.960 0.003 0.000 0.286 146 G C -0.320 174.627 174.900 0.078 0.000 1.177 146 G CA -0.624 44.521 45.100 0.075 0.000 0.870 146 G HN 0.571 nan 8.290 nan 0.000 0.528 147 T N 3.340 117.965 114.554 0.119 0.000 2.793 147 T HA 0.239 4.591 4.350 0.003 0.000 0.289 147 T C -2.099 172.621 174.700 0.034 0.000 0.956 147 T CA -0.217 61.963 62.100 0.134 0.000 1.177 147 T CB 0.784 69.799 68.868 0.245 0.000 0.897 147 T HN 0.226 nan 8.240 nan 0.000 0.533 148 P HA 0.218 nan 4.420 nan 0.000 0.268 148 P C 0.826 177.898 177.300 -0.381 0.000 1.204 148 P CA -0.110 62.943 63.100 -0.078 0.000 0.768 148 P CB 0.587 32.341 31.700 0.090 0.000 0.842 149 G N 1.232 109.784 108.800 -0.413 0.000 2.939 149 G HA2 -0.048 3.913 3.960 0.003 0.000 0.216 149 G HA3 -0.048 3.913 3.960 0.003 0.000 0.216 149 G C 1.155 175.942 174.900 -0.187 0.000 1.125 149 G CA 0.176 44.978 45.100 -0.497 0.000 0.766 149 G HN 0.357 nan 8.290 nan 0.000 0.541 150 T N 1.346 115.726 114.554 -0.290 0.000 2.652 150 T HA -0.162 4.190 4.350 0.003 0.000 0.267 150 T C 2.568 176.707 174.700 -0.935 0.000 1.039 150 T CA 1.600 63.296 62.100 -0.674 0.000 1.153 150 T CB -0.260 68.218 68.868 -0.651 0.000 0.863 150 T HN 0.032 nan 8.240 nan 0.000 0.428 151 V N 1.610 121.122 119.914 -0.671 0.000 2.332 151 V HA -0.195 3.927 4.120 0.003 0.000 0.248 151 V C 2.845 178.884 176.094 -0.092 0.000 1.055 151 V CA 1.762 63.840 62.300 -0.371 0.000 1.038 151 V CB -1.209 30.326 31.823 -0.481 0.000 0.651 151 V HN 0.549 nan 8.190 nan 0.000 0.450 152 A N 0.421 123.233 122.820 -0.013 0.000 1.877 152 A HA -0.083 4.239 4.320 0.003 0.000 0.216 152 A C 2.435 179.983 177.584 -0.060 0.000 1.186 152 A CA 1.961 53.974 52.037 -0.039 0.000 0.620 152 A CB -1.261 17.663 19.000 -0.127 0.000 0.822 152 A HN 0.522 nan 8.150 nan 0.000 0.443 153 G N -1.118 107.552 108.800 -0.218 0.000 2.421 153 G HA2 -0.146 3.816 3.960 0.003 0.000 0.216 153 G HA3 -0.146 3.816 3.960 0.003 0.000 0.216 153 G C 1.323 176.065 174.900 -0.263 0.000 1.171 153 G CA 1.096 45.993 45.100 -0.339 0.000 0.775 153 G HN 0.359 nan 8.290 nan 0.000 0.543 154 F N 1.734 121.384 119.950 -0.501 0.000 2.171 154 F HA 0.011 4.539 4.527 0.003 0.000 0.300 154 F C 3.006 178.768 175.800 -0.064 0.000 1.090 154 F CA 0.877 58.715 58.000 -0.270 0.000 1.293 154 F CB -0.876 37.978 39.000 -0.243 0.000 1.013 154 F HN 0.107 nan 8.300 nan 0.000 0.486 155 S N 0.182 115.981 115.700 0.165 0.000 2.428 155 S HA -0.084 4.388 4.470 0.003 0.000 0.230 155 S C 2.210 176.864 174.600 0.090 0.000 1.014 155 S CA 0.421 58.698 58.200 0.128 0.000 0.957 155 S CB -0.394 62.879 63.200 0.122 0.000 0.784 155 S HN 0.342 nan 8.310 nan 0.000 0.499 156 L N 1.223 122.495 121.223 0.082 0.000 2.005 156 L HA -0.092 4.250 4.340 0.003 0.000 0.207 156 L C 2.510 179.460 176.870 0.133 0.000 1.072 156 L CA 1.449 56.341 54.840 0.086 0.000 0.744 156 L CB -0.662 41.456 42.059 0.098 0.000 0.895 156 L HN 0.333 nan 8.230 nan 0.000 0.433 157 A N -0.094 122.835 122.820 0.183 0.000 1.865 157 A HA -0.280 4.042 4.320 0.003 0.000 0.217 157 A C 2.168 179.878 177.584 0.210 0.000 1.191 157 A CA 2.184 54.382 52.037 0.268 0.000 0.623 157 A CB -1.008 18.108 19.000 0.192 0.000 0.826 157 A HN 0.482 nan 8.150 nan 0.000 0.444 158 L N -0.036 121.262 121.223 0.123 0.000 1.994 158 L HA -0.155 4.187 4.340 0.003 0.000 0.208 158 L C 1.771 178.669 176.870 0.046 0.000 1.071 158 L CA 2.559 57.446 54.840 0.078 0.000 0.745 158 L CB -0.660 41.437 42.059 0.064 0.000 0.892 158 L HN 0.353 nan 8.230 nan 0.000 0.431 159 D N -0.394 120.025 120.400 0.031 0.000 2.149 159 D HA -0.187 4.455 4.640 0.003 0.000 0.198 159 D C 2.161 178.414 176.300 -0.078 0.000 0.990 159 D CA 1.346 55.338 54.000 -0.013 0.000 0.839 159 D CB -0.031 40.765 40.800 -0.007 0.000 0.948 159 D HN 0.392 nan 8.370 nan 0.000 0.460 160 K N -1.071 119.246 120.400 -0.139 0.000 2.211 160 K HA -0.005 4.317 4.320 0.003 0.000 0.201 160 K C 1.106 177.360 176.600 -0.576 0.000 1.052 160 K CA 0.626 56.653 56.287 -0.434 0.000 0.973 160 K CB 0.302 32.385 32.500 -0.696 0.000 0.766 160 K HN 0.244 nan 8.250 nan 0.000 0.466 161 Y N -0.684 119.621 120.300 0.007 0.000 2.423 161 Y HA 0.243 4.796 4.550 0.004 0.000 0.257 161 Y C 1.166 177.064 175.900 -0.003 0.000 1.087 161 Y CA -0.506 57.595 58.100 0.002 0.000 1.258 161 Y CB 0.564 39.027 38.460 0.004 0.000 1.237 161 Y HN -0.074 nan 8.280 nan 0.000 0.517 162 G N 0.326 109.192 108.800 0.110 0.000 2.543 162 G HA2 0.475 4.437 3.960 0.003 0.000 0.290 162 G HA3 0.475 4.437 3.960 0.003 0.000 0.290 162 G C -0.024 174.892 174.900 0.027 0.000 1.310 162 G CA 0.165 45.302 45.100 0.060 0.000 1.025 162 G HN 0.087 nan 8.290 nan 0.000 0.502 166 L N 2.259 123.463 121.223 -0.032 0.000 2.079 166 L HA -0.194 4.148 4.340 0.003 0.000 0.210 166 L C 1.973 178.777 176.870 -0.110 0.000 1.081 166 L CA 2.950 57.756 54.840 -0.056 0.000 0.752 166 L CB -0.880 41.160 42.059 -0.032 0.000 0.896 166 L HN 0.678 nan 8.230 nan 0.000 0.433 167 N N -0.937 117.706 118.700 -0.095 0.000 2.289 167 N HA -0.286 4.456 4.740 0.003 0.000 0.184 167 N C 1.802 177.249 175.510 -0.104 0.000 1.016 167 N CA 1.349 54.328 53.050 -0.119 0.000 0.872 167 N CB -0.378 38.046 38.487 -0.104 0.000 0.973 167 N HN 0.333 nan 8.380 nan 0.000 0.433 168 K N 0.962 121.318 120.400 -0.074 0.000 2.103 168 K HA -0.043 4.279 4.320 0.003 0.000 0.204 168 K C 1.717 178.284 176.600 -0.055 0.000 1.052 168 K CA 1.430 57.685 56.287 -0.053 0.000 0.945 168 K CB -0.229 32.250 32.500 -0.036 0.000 0.722 168 K HN 0.298 nan 8.250 nan 0.000 0.443 169 V N -2.281 117.589 119.914 -0.073 0.000 3.235 169 V HA 0.068 4.189 4.120 0.003 0.000 0.259 169 V C 1.768 177.794 176.094 -0.113 0.000 1.133 169 V CA 0.790 63.049 62.300 -0.068 0.000 1.128 169 V CB 0.167 31.961 31.823 -0.048 0.000 0.757 169 V HN 0.047 nan 8.190 nan 0.000 0.469 170 V N 0.223 120.006 119.914 -0.219 0.000 2.788 170 V HA -0.144 3.978 4.120 0.003 0.000 0.251 170 V C 2.639 178.683 176.094 -0.083 0.000 1.068 170 V CA 1.922 64.025 62.300 -0.327 0.000 1.090 170 V CB -0.297 31.218 31.823 -0.513 0.000 0.710 170 V HN 0.605 nan 8.190 nan 0.000 0.467 171 Q N 0.265 120.041 119.800 -0.040 0.000 2.112 171 Q HA -0.219 4.123 4.340 0.003 0.000 0.206 171 Q C -0.182 175.902 176.000 0.140 0.000 0.987 171 Q CA 2.275 58.120 55.803 0.069 0.000 0.858 171 Q CB -0.832 27.926 28.738 0.032 0.000 0.905 171 Q HN 0.501 nan 8.270 nan 0.000 0.420 172 P HA -0.134 nan 4.420 nan 0.000 0.216 172 P C 0.683 178.032 177.300 0.082 0.000 1.150 172 P CA 1.967 65.109 63.100 0.069 0.000 0.837 172 P CB -0.183 31.539 31.700 0.037 0.000 0.786 173 A N -0.888 121.995 122.820 0.104 0.000 1.898 173 A HA -0.192 4.130 4.320 0.003 0.000 0.216 173 A C 2.104 179.776 177.584 0.147 0.000 1.181 173 A CA 1.321 53.436 52.037 0.130 0.000 0.620 173 A CB -1.843 17.279 19.000 0.204 0.000 0.819 173 A HN 0.168 nan 8.150 nan 0.000 0.442 174 F N 1.011 120.982 119.950 0.034 0.000 2.091 174 F HA -0.215 4.314 4.527 0.003 0.000 0.299 174 F C 2.074 177.902 175.800 0.046 0.000 1.103 174 F CA 2.345 60.365 58.000 0.034 0.000 1.228 174 F CB -0.269 38.732 39.000 0.001 0.000 0.984 174 F HN 0.132 nan 8.300 nan 0.000 0.477 175 K N 0.283 120.607 120.400 -0.128 0.000 2.097 175 K HA -0.118 4.204 4.320 0.003 0.000 0.205 175 K C 2.155 178.673 176.600 -0.137 0.000 1.050 175 K CA 1.642 57.793 56.287 -0.227 0.000 0.938 175 K CB -0.411 32.087 32.500 -0.005 0.000 0.718 175 K HN 0.361 nan 8.250 nan 0.000 0.442 176 L N 0.524 121.733 121.223 -0.024 0.000 2.042 176 L HA -0.225 4.117 4.340 0.003 0.000 0.210 176 L C 2.564 179.503 176.870 0.114 0.000 1.076 176 L CA 1.236 56.120 54.840 0.072 0.000 0.749 176 L CB -0.545 41.545 42.059 0.053 0.000 0.893 176 L HN 0.217 nan 8.230 nan 0.000 0.432 177 A N -0.058 122.777 122.820 0.025 0.000 1.855 177 A HA -0.229 4.093 4.320 0.003 0.000 0.215 177 A C 2.446 179.968 177.584 -0.103 0.000 1.191 177 A CA 1.713 53.755 52.037 0.008 0.000 0.613 177 A CB -0.572 18.440 19.000 0.019 0.000 0.829 177 A HN 0.326 nan 8.150 nan 0.000 0.442 178 R N -0.604 119.723 120.500 -0.288 0.000 2.073 178 R HA -0.149 4.193 4.340 0.003 0.000 0.234 178 R C 0.919 177.115 176.300 -0.173 0.000 1.134 178 R CA 1.923 57.843 56.100 -0.300 0.000 0.952 178 R CB -0.250 29.703 30.300 -0.578 0.000 0.850 178 R HN 0.432 nan 8.270 nan 0.000 0.433 179 D N -0.810 119.500 120.400 -0.150 0.000 2.354 179 D HA 0.152 4.794 4.640 0.003 0.000 0.209 179 D C 0.631 176.907 176.300 -0.040 0.000 1.015 179 D CA 1.068 55.021 54.000 -0.079 0.000 0.867 179 D CB 0.648 41.411 40.800 -0.061 0.000 0.933 179 D HN 0.494 nan 8.370 nan 0.000 0.520 180 G N 0.940 109.731 108.800 -0.014 0.000 2.730 180 G HA2 -0.026 3.936 3.960 0.003 0.000 0.686 180 G HA3 -0.026 3.936 3.960 0.003 0.000 0.686 180 G C -0.529 174.428 174.900 0.094 0.000 1.343 180 G CA -0.430 44.656 45.100 -0.023 0.000 0.826 180 G HN 0.242 nan 8.290 nan 0.000 0.582 181 F N -1.193 118.752 119.950 -0.009 0.000 2.643 181 F HA 0.833 5.363 4.527 0.003 0.000 0.314 181 F C -0.280 175.527 175.800 0.011 0.000 1.096 181 F CA -2.091 55.912 58.000 0.004 0.000 0.953 181 F CB 1.082 40.092 39.000 0.018 0.000 1.345 181 F HN 0.514 nan 8.300 nan 0.000 0.468 182 I N 3.197 123.861 120.570 0.157 0.000 2.416 182 I HA 0.189 4.361 4.170 0.003 0.000 0.288 182 I C 0.136 176.326 176.117 0.122 0.000 1.051 182 I CA -0.660 60.673 61.300 0.054 0.000 1.375 182 I CB 1.066 39.108 38.000 0.072 0.000 1.407 182 I HN 0.443 nan 8.210 nan 0.000 0.516 183 V N 8.076 127.986 119.914 -0.006 0.000 2.529 183 V HA 0.005 4.127 4.120 0.003 0.000 0.292 183 V C 0.638 176.788 176.094 0.093 0.000 1.028 183 V CA -0.399 61.938 62.300 0.060 0.000 1.074 183 V CB 0.252 32.066 31.823 -0.015 0.000 0.958 183 V HN 0.909 nan 8.190 nan 0.000 0.481 184 N N 3.489 122.273 118.700 0.139 0.000 2.566 184 N HA 0.227 4.969 4.740 0.003 0.000 0.299 184 N C 0.583 176.140 175.510 0.079 0.000 1.277 184 N CA -0.735 52.377 53.050 0.103 0.000 0.965 184 N CB 0.406 38.962 38.487 0.115 0.000 1.142 184 N HN 0.422 nan 8.380 nan 0.000 0.596 185 D N -0.498 119.940 120.400 0.064 0.000 2.097 185 D HA -0.134 4.508 4.640 0.003 0.000 0.195 185 D C 1.707 178.048 176.300 0.067 0.000 0.989 185 D CA 1.945 55.976 54.000 0.052 0.000 0.827 185 D CB -0.442 40.384 40.800 0.043 0.000 0.966 185 D HN 0.670 nan 8.370 nan 0.000 0.456 186 A N 1.265 124.138 122.820 0.087 0.000 1.873 186 A HA -0.194 4.128 4.320 0.003 0.000 0.218 186 A C 2.221 179.878 177.584 0.121 0.000 1.193 186 A CA 1.306 53.409 52.037 0.110 0.000 0.629 186 A CB -0.847 18.232 19.000 0.131 0.000 0.826 186 A HN 0.237 nan 8.150 nan 0.000 0.447 187 L N -0.473 120.833 121.223 0.137 0.000 2.056 187 L HA 0.014 4.356 4.340 0.003 0.000 0.207 187 L C 2.689 179.612 176.870 0.088 0.000 1.078 187 L CA 2.156 57.077 54.840 0.134 0.000 0.749 187 L CB -0.820 41.362 42.059 0.205 0.000 0.901 187 L HN 0.351 nan 8.230 nan 0.000 0.433 188 A N -0.664 122.193 122.820 0.063 0.000 1.908 188 A HA -0.229 4.093 4.320 0.003 0.000 0.218 188 A C 1.975 179.560 177.584 0.003 0.000 1.181 188 A CA 2.010 54.055 52.037 0.012 0.000 0.627 188 A CB -0.851 18.148 19.000 -0.002 0.000 0.818 188 A HN 0.534 nan 8.150 nan 0.000 0.445 189 D N 0.060 120.477 120.400 0.028 0.000 2.144 189 D HA -0.091 4.551 4.640 0.003 0.000 0.200 189 D C 1.333 177.662 176.300 0.048 0.000 0.978 189 D CA 1.240 55.254 54.000 0.023 0.000 0.833 189 D CB -0.379 40.444 40.800 0.038 0.000 0.961 189 D HN 0.374 nan 8.370 nan 0.000 0.470 190 D N 0.174 120.640 120.400 0.111 0.000 2.117 190 D HA -0.050 4.592 4.640 0.003 0.000 0.198 190 D C 2.356 178.750 176.300 0.157 0.000 0.982 190 D CA 0.287 54.416 54.000 0.215 0.000 0.828 190 D CB -0.193 40.706 40.800 0.165 0.000 0.967 190 D HN 0.211 nan 8.370 nan 0.000 0.464 191 L N 0.403 121.673 121.223 0.079 0.000 2.046 191 L HA -0.202 4.140 4.340 0.003 0.000 0.208 191 L C 2.387 179.288 176.870 0.052 0.000 1.077 191 L CA 1.151 56.033 54.840 0.071 0.000 0.747 191 L CB -0.249 41.813 42.059 0.005 0.000 0.896 191 L HN -0.016 nan 8.230 nan 0.000 0.432 192 K N -0.440 119.942 120.400 -0.030 0.000 2.044 192 K HA -0.091 4.231 4.320 0.003 0.000 0.204 192 K C 1.945 178.522 176.600 -0.037 0.000 1.049 192 K CA 1.701 57.955 56.287 -0.056 0.000 0.945 192 K CB -0.164 32.283 32.500 -0.089 0.000 0.724 192 K HN 0.080 nan 8.250 nan 0.000 0.440 193 T N -0.390 114.095 114.554 -0.116 0.000 2.698 193 T HA -0.055 4.297 4.350 0.003 0.000 0.260 193 T C 1.404 175.879 174.700 -0.376 0.000 1.044 193 T CA 1.618 63.522 62.100 -0.327 0.000 1.149 193 T CB -0.368 68.160 68.868 -0.566 0.000 0.864 193 T HN 0.196 nan 8.240 nan 0.000 0.419 194 Y N 0.647 120.963 120.300 0.026 0.000 2.441 194 Y HA 0.355 4.907 4.550 0.003 0.000 0.288 194 Y C 2.756 178.673 175.900 0.028 0.000 1.118 194 Y CA 0.003 58.108 58.100 0.010 0.000 1.215 194 Y CB -0.867 37.580 38.460 -0.022 0.000 1.118 194 Y HN 0.236 nan 8.280 nan 0.000 0.547 195 G N -0.468 108.461 108.800 0.215 0.000 2.418 195 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 195 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 195 G C 1.840 176.899 174.900 0.265 0.000 1.158 195 G CA 1.311 46.546 45.100 0.225 0.000 0.771 195 G HN 0.329 nan 8.290 nan 0.000 0.545 196 S N 0.853 116.782 115.700 0.382 0.000 2.402 196 S HA -0.147 4.325 4.470 0.003 0.000 0.233 196 S C 2.178 176.829 174.600 0.085 0.000 1.030 196 S CA 1.738 60.144 58.200 0.342 0.000 1.003 196 S CB -0.217 63.142 63.200 0.265 0.000 0.813 196 S HN 0.717 nan 8.310 nan 0.000 0.477 197 E N 0.411 120.641 120.200 0.050 0.000 2.158 197 E HA -0.040 4.311 4.350 0.003 0.000 0.191 197 E C 1.991 178.567 176.600 -0.040 0.000 0.982 197 E CA 1.328 57.731 56.400 0.006 0.000 0.823 197 E CB -0.052 29.662 29.700 0.022 0.000 0.766 197 E HN 0.610 nan 8.360 nan 0.000 0.468 198 V N -2.520 117.359 119.914 -0.060 0.000 3.572 198 V HA 0.184 4.306 4.120 0.003 0.000 0.260 198 V C 1.671 177.679 176.094 -0.144 0.000 1.324 198 V CA 0.011 62.260 62.300 -0.084 0.000 1.068 198 V CB -0.133 31.654 31.823 -0.060 0.000 0.837 198 V HN 0.102 nan 8.190 nan 0.000 0.450 199 L N 0.468 121.546 121.223 -0.242 0.000 2.357 199 L HA 0.251 4.593 4.340 0.003 0.000 0.211 199 L C -0.439 176.119 176.870 -0.520 0.000 1.075 199 L CA 0.713 55.361 54.840 -0.320 0.000 0.830 199 L CB -0.909 40.992 42.059 -0.262 0.000 0.996 199 L HN 0.311 nan 8.230 nan 0.000 0.467 200 P HA -0.010 nan 4.420 nan 0.000 0.245 200 P C 0.578 177.678 177.300 -0.333 0.000 1.212 200 P CA 0.792 63.438 63.100 -0.757 0.000 0.774 200 P CB -0.030 31.091 31.700 -0.966 0.000 0.999 201 N N -0.830 117.745 118.700 -0.208 0.000 2.467 201 N HA -0.050 4.692 4.740 0.003 0.000 0.184 201 N C 0.157 175.647 175.510 -0.033 0.000 1.106 201 N CA 0.715 53.704 53.050 -0.102 0.000 0.892 201 N CB -0.127 38.324 38.487 -0.060 0.000 0.969 201 N HN 0.314 nan 8.380 nan 0.000 0.454 202 H N 0.306 119.318 119.070 -0.097 0.000 2.865 202 H HA 0.060 4.618 4.556 0.003 0.000 0.362 202 H C 0.616 175.916 175.328 -0.048 0.000 1.114 202 H CA -0.289 55.729 56.048 -0.049 0.000 1.208 202 H CB 1.733 31.486 29.762 -0.014 0.000 1.727 202 H HN 0.106 nan 8.280 nan 0.000 0.534 203 E N 2.976 123.203 120.200 0.046 0.000 2.114 203 E HA -0.282 4.070 4.350 0.003 0.000 0.199 203 E C 0.347 177.058 176.600 0.185 0.000 1.008 203 E CA 1.956 58.412 56.400 0.093 0.000 0.810 203 E CB -0.118 29.602 29.700 0.034 0.000 0.739 203 E HN 0.659 nan 8.360 nan 0.000 0.456 204 N N 0.324 119.230 118.700 0.345 0.000 2.104 204 N HA -0.121 4.621 4.740 0.003 0.000 0.190 204 N C 1.894 177.466 175.510 0.104 0.000 1.024 204 N CA 1.548 54.679 53.050 0.135 0.000 0.853 204 N CB -0.060 38.420 38.487 -0.011 0.000 1.008 204 N HN 0.113 nan 8.380 nan 0.000 0.424 205 S N 0.502 116.280 115.700 0.131 0.000 2.388 205 S HA -0.027 4.445 4.470 0.003 0.000 0.223 205 S C 1.734 176.461 174.600 0.212 0.000 1.034 205 S CA 0.549 58.870 58.200 0.200 0.000 0.963 205 S CB -0.011 63.271 63.200 0.136 0.000 0.827 205 S HN 0.255 nan 8.310 nan 0.000 0.481 206 K N 1.636 122.081 120.400 0.075 0.000 2.097 206 K HA -0.042 4.280 4.320 0.003 0.000 0.206 206 K C 2.179 178.866 176.600 0.145 0.000 1.049 206 K CA 1.099 57.410 56.287 0.039 0.000 0.933 206 K CB -0.326 32.118 32.500 -0.095 0.000 0.717 206 K HN 0.292 nan 8.250 nan 0.000 0.442 207 A N 1.010 123.881 122.820 0.086 0.000 1.940 207 A HA -0.165 4.157 4.320 0.003 0.000 0.219 207 A C 1.983 179.568 177.584 0.002 0.000 1.176 207 A CA 1.582 53.649 52.037 0.051 0.000 0.631 207 A CB -0.459 18.558 19.000 0.029 0.000 0.814 207 A HN 0.350 nan 8.150 nan 0.000 0.446 208 I N -3.076 117.457 120.570 -0.063 0.000 2.429 208 I HA -0.029 4.143 4.170 0.003 0.000 0.247 208 I C 1.672 177.573 176.117 -0.360 0.000 1.099 208 I CA 0.927 62.024 61.300 -0.338 0.000 1.422 208 I CB -0.081 37.510 38.000 -0.680 0.000 1.112 208 I HN 0.265 nan 8.210 nan 0.000 0.430 209 F N -1.192 118.876 119.950 0.197 0.000 2.720 209 F HA 0.184 4.713 4.527 0.003 0.000 0.301 209 F C 0.891 176.935 175.800 0.406 0.000 1.103 209 F CA -0.351 57.815 58.000 0.277 0.000 1.291 209 F CB 0.108 39.314 39.000 0.344 0.000 1.086 209 F HN -0.040 nan 8.300 nan 0.000 0.592 210 W N 1.686 123.064 121.300 0.129 0.000 2.512 210 W HA 0.463 5.125 4.660 0.003 0.000 0.335 210 W C -0.214 176.320 176.519 0.024 0.000 1.088 210 W CA -0.924 56.465 57.345 0.074 0.000 1.236 210 W CB 1.590 31.090 29.460 0.068 0.000 1.307 210 W HN -0.414 nan 8.180 nan 0.000 0.567 211 K N 2.433 122.854 120.400 0.035 0.000 2.565 211 K HA 0.114 4.436 4.320 0.003 0.000 0.249 211 K C -0.426 176.169 176.600 -0.008 0.000 0.958 211 K CA -0.281 56.011 56.287 0.009 0.000 0.806 211 K CB 1.212 33.684 32.500 -0.046 0.000 1.194 211 K HN 0.640 nan 8.250 nan 0.000 0.434 212 E N 2.278 122.496 120.200 0.030 0.000 2.360 212 E HA -0.260 4.092 4.350 0.003 0.000 0.238 212 E C 0.427 177.053 176.600 0.044 0.000 1.186 212 E CA 0.898 57.313 56.400 0.025 0.000 0.719 212 E CB -1.408 28.289 29.700 -0.005 0.000 1.236 212 E HN 1.141 nan 8.360 nan 0.000 0.386 213 G N -0.256 108.616 108.800 0.120 0.000 2.159 213 G HA2 -0.355 3.606 3.960 0.003 0.000 0.256 213 G HA3 -0.355 3.606 3.960 0.003 0.000 0.256 213 G C -0.018 174.993 174.900 0.186 0.000 0.977 213 G CA 0.810 46.023 45.100 0.188 0.000 0.652 213 G HN 0.585 nan 8.290 nan 0.000 0.531 214 E N -0.509 119.658 120.200 -0.055 0.000 2.446 214 E HA 0.646 4.998 4.350 0.003 0.000 0.276 214 E C -3.154 172.738 176.600 -1.181 0.000 0.969 214 E CA -2.593 53.562 56.400 -0.407 0.000 0.800 214 E CB 2.273 31.844 29.700 -0.214 0.000 1.341 214 E HN 0.093 nan 8.360 nan 0.000 0.460 215 P HA 0.016 nan 4.420 nan 0.000 0.268 215 P C 0.086 176.976 177.300 -0.684 0.000 1.208 215 P CA -0.100 61.966 63.100 -1.724 0.000 0.777 215 P CB 0.597 31.495 31.700 -1.338 0.000 0.875 216 L N 2.169 123.154 121.223 -0.397 0.000 2.543 216 L HA -0.008 4.334 4.340 0.003 0.000 0.285 216 L C 1.388 178.156 176.870 -0.170 0.000 1.236 216 L CA 0.693 55.417 54.840 -0.192 0.000 0.871 216 L CB -0.271 41.739 42.059 -0.082 0.000 1.121 216 L HN 0.286 nan 8.230 nan 0.000 0.501 217 K N 2.735 123.059 120.400 -0.126 0.000 2.258 217 K HA 0.330 4.652 4.320 0.003 0.000 0.236 217 K C -0.569 175.999 176.600 -0.054 0.000 1.008 217 K CA -1.128 55.103 56.287 -0.092 0.000 0.869 217 K CB 1.021 33.468 32.500 -0.088 0.000 1.171 217 K HN 0.331 nan 8.250 nan 0.000 0.447 218 K N 0.219 120.601 120.400 -0.031 0.000 2.511 218 K HA -0.002 4.320 4.320 0.003 0.000 0.280 218 K C 0.699 177.289 176.600 -0.016 0.000 1.008 218 K CA 1.559 57.840 56.287 -0.009 0.000 1.050 218 K CB -0.227 32.274 32.500 0.001 0.000 0.889 218 K HN 0.786 nan 8.250 nan 0.000 0.484 219 G N 3.186 111.981 108.800 -0.009 0.000 2.234 219 G HA2 -0.204 3.758 3.960 0.003 0.000 0.235 219 G HA3 -0.204 3.758 3.960 0.003 0.000 0.235 219 G C -0.218 174.663 174.900 -0.032 0.000 0.997 219 G CA 0.118 45.209 45.100 -0.014 0.000 0.623 219 G HN 0.703 nan 8.290 nan 0.000 0.514 220 D N 1.113 121.483 120.400 -0.051 0.000 2.360 220 D HA 0.518 5.160 4.640 0.003 0.000 0.242 220 D C 0.438 176.675 176.300 -0.106 0.000 1.184 220 D CA 0.657 54.612 54.000 -0.074 0.000 0.930 220 D CB 0.809 41.558 40.800 -0.085 0.000 1.161 220 D HN 0.104 nan 8.370 nan 0.000 0.447 221 T N 1.253 115.732 114.554 -0.125 0.000 2.767 221 T HA 0.342 4.693 4.350 0.003 0.000 0.284 221 T C -0.192 174.355 174.700 -0.254 0.000 0.973 221 T CA -0.621 61.368 62.100 -0.186 0.000 0.996 221 T CB 0.808 69.599 68.868 -0.128 0.000 0.927 221 T HN 0.090 nan 8.240 nan 0.000 0.456 222 L N 5.847 126.797 121.223 -0.454 0.000 2.257 222 L HA 0.610 4.952 4.340 0.003 0.000 0.290 222 L C -0.887 175.746 176.870 -0.396 0.000 1.044 222 L CA -0.325 54.242 54.840 -0.454 0.000 0.810 222 L CB 0.493 42.194 42.059 -0.596 0.000 1.193 222 L HN 0.403 nan 8.230 nan 0.000 0.425 223 V N 5.570 125.338 119.914 -0.242 0.000 2.459 223 V HA 0.468 4.590 4.120 0.003 0.000 0.295 223 V C -0.176 175.823 176.094 -0.158 0.000 1.029 223 V CA -0.488 61.714 62.300 -0.163 0.000 0.874 223 V CB 1.590 33.339 31.823 -0.122 0.000 0.985 223 V HN 0.763 nan 8.190 nan 0.000 0.438 224 Q N 2.742 122.480 119.800 -0.103 0.000 2.965 224 Q HA 0.444 4.786 4.340 0.003 0.000 0.288 224 Q C 0.918 176.887 176.000 -0.051 0.000 0.974 224 Q CA -0.224 55.525 55.803 -0.091 0.000 0.849 224 Q CB 1.490 30.206 28.738 -0.036 0.000 1.280 224 Q HN 0.928 nan 8.270 nan 0.000 0.441 225 A N 1.316 124.101 122.820 -0.058 0.000 1.933 225 A HA -0.213 4.109 4.320 0.003 0.000 0.218 225 A C 1.633 179.219 177.584 0.004 0.000 1.175 225 A CA 1.555 53.572 52.037 -0.033 0.000 0.628 225 A CB -0.061 18.921 19.000 -0.030 0.000 0.814 225 A HN 0.436 nan 8.150 nan 0.000 0.444 226 N N -0.259 118.442 118.700 0.001 0.000 2.106 226 N HA -0.109 4.633 4.740 0.003 0.000 0.188 226 N C 1.570 177.114 175.510 0.055 0.000 1.029 226 N CA 1.333 54.398 53.050 0.025 0.000 0.848 226 N CB -0.609 37.885 38.487 0.011 0.000 1.007 226 N HN 0.379 nan 8.380 nan 0.000 0.423 227 L N 1.230 122.488 121.223 0.058 0.000 2.042 227 L HA -0.110 4.232 4.340 0.003 0.000 0.210 227 L C 2.032 178.986 176.870 0.139 0.000 1.076 227 L CA 1.658 56.560 54.840 0.103 0.000 0.749 227 L CB -0.961 41.165 42.059 0.111 0.000 0.893 227 L HN 0.162 nan 8.230 nan 0.000 0.432 228 A N -0.739 122.147 122.820 0.109 0.000 1.908 228 A HA -0.297 4.024 4.320 0.003 0.000 0.218 228 A C 2.356 180.130 177.584 0.317 0.000 1.181 228 A CA 2.111 54.248 52.037 0.166 0.000 0.627 228 A CB -0.641 18.328 19.000 -0.051 0.000 0.818 228 A HN 0.438 nan 8.150 nan 0.000 0.445 229 K N 0.382 120.899 120.400 0.195 0.000 2.026 229 K HA -0.063 4.259 4.320 0.003 0.000 0.208 229 K C 2.183 178.862 176.600 0.132 0.000 1.048 229 K CA 2.004 58.388 56.287 0.162 0.000 0.929 229 K CB -0.563 31.995 32.500 0.097 0.000 0.713 229 K HN 0.373 nan 8.250 nan 0.000 0.439 230 S N 0.717 116.492 115.700 0.126 0.000 2.370 230 S HA -0.110 4.362 4.470 0.003 0.000 0.226 230 S C 1.837 176.529 174.600 0.154 0.000 1.033 230 S CA 1.495 59.770 58.200 0.126 0.000 1.011 230 S CB -0.369 62.913 63.200 0.137 0.000 0.852 230 S HN 0.255 nan 8.310 nan 0.000 0.457 231 L N 1.172 122.515 121.223 0.199 0.000 2.046 231 L HA -0.054 4.288 4.340 0.003 0.000 0.208 231 L C 1.703 178.613 176.870 0.066 0.000 1.077 231 L CA 0.863 55.816 54.840 0.188 0.000 0.747 231 L CB -0.528 41.703 42.059 0.288 0.000 0.896 231 L HN 0.439 nan 8.230 nan 0.000 0.432 235 A N 0.886 123.653 122.820 -0.088 0.000 1.933 235 A HA -0.224 4.098 4.320 0.003 0.000 0.218 235 A C 2.043 179.570 177.584 -0.096 0.000 1.175 235 A CA 2.432 54.389 52.037 -0.133 0.000 0.628 235 A CB -0.448 18.428 19.000 -0.207 0.000 0.814 235 A HN 0.567 nan 8.150 nan 0.000 0.444 236 E N -0.632 119.516 120.200 -0.086 0.000 2.076 236 E HA -0.132 4.220 4.350 0.003 0.000 0.190 236 E C 1.073 177.657 176.600 -0.027 0.000 0.979 236 E CA 1.144 57.506 56.400 -0.063 0.000 0.807 236 E CB -0.001 29.661 29.700 -0.065 0.000 0.761 236 E HN 0.560 nan 8.360 nan 0.000 0.454 237 N N -0.389 118.307 118.700 -0.007 0.000 2.250 237 N HA 0.147 4.889 4.740 0.003 0.000 0.190 237 N C 0.382 175.915 175.510 0.038 0.000 1.116 237 N CA 0.861 53.921 53.050 0.017 0.000 0.881 237 N CB 1.398 39.901 38.487 0.026 0.000 1.006 237 N HN 0.258 nan 8.380 nan 0.000 0.491 238 G N 1.573 110.397 108.800 0.041 0.000 2.728 238 G HA2 -0.182 3.780 3.960 0.003 0.000 0.294 238 G HA3 -0.182 3.780 3.960 0.003 0.000 0.294 238 G C -2.074 172.902 174.900 0.127 0.000 1.342 238 G CA -0.262 44.880 45.100 0.069 0.000 0.866 238 G HN 0.006 nan 8.290 nan 0.000 0.534 239 P HA 0.014 nan 4.420 nan 0.000 0.225 239 P C 0.840 178.360 177.300 0.367 0.000 1.148 239 P CA 1.564 64.833 63.100 0.280 0.000 0.779 239 P CB 0.007 31.868 31.700 0.269 0.000 0.780 240 D N 0.132 120.681 120.400 0.248 0.000 2.264 240 D HA -0.143 4.499 4.640 0.003 0.000 0.208 240 D C 1.942 178.352 176.300 0.184 0.000 0.966 240 D CA 0.884 55.022 54.000 0.230 0.000 0.864 240 D CB -0.405 40.480 40.800 0.142 0.000 0.933 240 D HN 0.165 nan 8.370 nan 0.000 0.499 241 E N -0.247 120.044 120.200 0.152 0.000 2.085 241 E HA -0.177 4.175 4.350 0.003 0.000 0.194 241 E C 1.735 178.381 176.600 0.076 0.000 0.994 241 E CA 0.836 57.296 56.400 0.100 0.000 0.801 241 E CB -0.399 29.358 29.700 0.094 0.000 0.743 241 E HN 0.340 nan 8.360 nan 0.000 0.453 242 F N -1.159 118.758 119.950 -0.055 0.000 2.163 242 F HA -0.092 4.437 4.527 0.004 0.000 0.297 242 F C 1.357 176.921 175.800 -0.394 0.000 1.094 242 F CA 1.204 59.038 58.000 -0.276 0.000 1.290 242 F CB -0.017 38.715 39.000 -0.446 0.000 1.017 242 F HN 0.069 nan 8.300 nan 0.000 0.483 243 Y N -0.464 119.982 120.300 0.245 0.000 2.503 243 Y HA 0.177 4.729 4.550 0.003 0.000 0.278 243 Y C 1.664 177.613 175.900 0.082 0.000 1.111 243 Y CA 0.606 58.817 58.100 0.185 0.000 1.270 243 Y CB 0.087 38.688 38.460 0.236 0.000 1.063 243 Y HN -0.055 nan 8.280 nan 0.000 0.548 244 K N -1.757 118.739 120.400 0.159 0.000 2.567 244 K HA 0.255 4.577 4.320 0.003 0.000 0.218 244 K C 1.140 177.765 176.600 0.042 0.000 1.440 244 K CA 0.375 56.721 56.287 0.099 0.000 0.995 244 K CB 0.990 33.560 32.500 0.117 0.000 1.186 244 K HN 0.163 nan 8.250 nan 0.000 0.593 245 G N 0.325 109.139 108.800 0.025 0.000 2.882 245 G HA2 0.030 3.992 3.960 0.003 0.000 0.164 245 G HA3 0.030 3.992 3.960 0.003 0.000 0.164 245 G C 0.832 175.715 174.900 -0.029 0.000 1.429 245 G CA -0.012 45.092 45.100 0.007 0.000 1.059 245 G HN -0.103 nan 8.290 nan 0.000 0.581 246 T N 0.603 115.141 114.554 -0.026 0.000 2.788 246 T HA -0.077 4.275 4.350 0.003 0.000 0.268 246 T C 2.412 177.064 174.700 -0.079 0.000 1.044 246 T CA 1.089 63.166 62.100 -0.038 0.000 1.139 246 T CB -0.253 68.604 68.868 -0.018 0.000 0.867 246 T HN 0.288 nan 8.240 nan 0.000 0.454 247 I N 1.302 121.804 120.570 -0.113 0.000 2.252 247 I HA -0.147 4.025 4.170 0.003 0.000 0.245 247 I C 2.944 178.856 176.117 -0.343 0.000 1.102 247 I CA 0.984 62.149 61.300 -0.225 0.000 1.385 247 I CB -0.540 37.296 38.000 -0.274 0.000 1.064 247 I HN 0.184 nan 8.210 nan 0.000 0.414 248 A N 0.869 123.501 122.820 -0.314 0.000 1.883 248 A HA -0.243 4.079 4.320 0.003 0.000 0.217 248 A C 2.198 179.687 177.584 -0.157 0.000 1.186 248 A CA 1.844 53.721 52.037 -0.266 0.000 0.624 248 A CB -0.637 18.278 19.000 -0.142 0.000 0.822 248 A HN 0.456 nan 8.150 nan 0.000 0.444 249 E N -0.392 119.745 120.200 -0.105 0.000 2.058 249 E HA -0.264 4.088 4.350 0.003 0.000 0.194 249 E C 2.304 178.860 176.600 -0.074 0.000 0.997 249 E CA 1.579 57.939 56.400 -0.068 0.000 0.801 249 E CB -0.252 29.421 29.700 -0.045 0.000 0.746 249 E HN 0.750 nan 8.360 nan 0.000 0.450 250 Q N 0.284 120.029 119.800 -0.092 0.000 2.084 250 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 250 Q C 2.295 178.241 176.000 -0.089 0.000 0.978 250 Q CA 1.120 56.874 55.803 -0.081 0.000 0.844 250 Q CB -0.094 28.595 28.738 -0.082 0.000 0.898 250 Q HN 0.358 nan 8.270 nan 0.000 0.426 251 I N 0.402 120.889 120.570 -0.139 0.000 2.202 251 I HA -0.246 3.926 4.170 0.003 0.000 0.242 251 I C 2.422 178.500 176.117 -0.064 0.000 1.091 251 I CA 0.934 62.161 61.300 -0.122 0.000 1.368 251 I CB -0.411 37.460 38.000 -0.215 0.000 1.058 251 I HN 0.152 nan 8.210 nan 0.000 0.410 252 A N 0.158 122.938 122.820 -0.066 0.000 1.933 252 A HA -0.239 4.083 4.320 0.003 0.000 0.218 252 A C 2.265 179.834 177.584 -0.025 0.000 1.175 252 A CA 1.495 53.513 52.037 -0.033 0.000 0.628 252 A CB -0.570 18.413 19.000 -0.029 0.000 0.814 252 A HN 0.474 nan 8.150 nan 0.000 0.444 253 Q N -0.376 119.404 119.800 -0.033 0.000 2.079 253 Q HA -0.115 4.227 4.340 0.003 0.000 0.200 253 Q C 1.208 177.191 176.000 -0.030 0.000 0.974 253 Q CA 0.949 56.735 55.803 -0.029 0.000 0.840 253 Q CB -0.148 28.573 28.738 -0.028 0.000 0.898 253 Q HN 0.747 nan 8.270 nan 0.000 0.430 257 K N 0.775 121.124 120.400 -0.086 0.000 2.442 257 K HA 0.122 4.444 4.320 0.003 0.000 0.198 257 K C 0.738 177.248 176.600 -0.152 0.000 1.042 257 K CA 0.971 57.204 56.287 -0.091 0.000 0.958 257 K CB 0.178 32.639 32.500 -0.066 0.000 0.766 257 K HN 0.159 nan 8.250 nan 0.000 0.474 258 N N -0.376 118.162 118.700 -0.269 0.000 2.305 258 N HA 0.050 4.792 4.740 0.003 0.000 0.248 258 N C -0.001 175.312 175.510 -0.328 0.000 1.290 258 N CA 0.410 53.196 53.050 -0.439 0.000 0.873 258 N CB 1.798 39.614 38.487 -1.118 0.000 1.261 258 N HN 0.218 nan 8.380 nan 0.000 0.504 259 G N 0.944 109.645 108.800 -0.165 0.000 2.198 259 G HA2 -0.231 3.730 3.960 0.003 0.000 0.260 259 G HA3 -0.231 3.730 3.960 0.003 0.000 0.260 259 G C 0.449 175.335 174.900 -0.023 0.000 1.025 259 G CA 0.305 45.362 45.100 -0.072 0.000 0.769 259 G HN 0.502 nan 8.290 nan 0.000 0.507 260 G N -1.686 107.102 108.800 -0.020 0.000 2.522 260 G HA2 0.645 4.607 3.960 0.003 0.000 0.304 260 G HA3 0.645 4.607 3.960 0.003 0.000 0.304 260 G C 0.951 175.876 174.900 0.041 0.000 1.210 260 G CA -0.563 44.582 45.100 0.074 0.000 0.960 260 G HN 0.459 nan 8.290 nan 0.000 0.497 261 L N -0.390 120.865 121.223 0.054 0.000 2.575 261 L HA 0.321 4.663 4.340 0.003 0.000 0.228 261 L C 0.728 177.623 176.870 0.042 0.000 1.075 261 L CA -0.030 54.831 54.840 0.035 0.000 0.867 261 L CB 0.018 42.092 42.059 0.025 0.000 1.097 261 L HN 0.298 nan 8.230 nan 0.000 0.485 262 I N 1.695 122.297 120.570 0.053 0.000 2.587 262 I HA -0.018 4.154 4.170 0.003 0.000 0.284 262 I C 0.812 176.952 176.117 0.038 0.000 1.134 262 I CA 0.322 61.654 61.300 0.055 0.000 1.410 262 I CB 0.507 38.540 38.000 0.055 0.000 1.392 262 I HN 0.203 nan 8.210 nan 0.000 0.545 263 T N 2.118 116.699 114.554 0.045 0.000 2.938 263 T HA 0.359 4.711 4.350 0.003 0.000 0.285 263 T C 0.880 175.603 174.700 0.038 0.000 1.028 263 T CA -0.993 61.127 62.100 0.033 0.000 1.005 263 T CB 1.791 70.680 68.868 0.034 0.000 1.157 263 T HN 0.473 nan 8.240 nan 0.000 0.550 264 K N 0.213 120.629 120.400 0.028 0.000 2.152 264 K HA -0.119 4.203 4.320 0.003 0.000 0.206 264 K C 2.139 178.778 176.600 0.065 0.000 1.048 264 K CA 1.526 57.835 56.287 0.036 0.000 0.933 264 K CB -0.082 32.431 32.500 0.022 0.000 0.721 264 K HN 0.677 nan 8.250 nan 0.000 0.447 265 E N 0.752 120.988 120.200 0.060 0.000 2.072 265 E HA -0.174 4.178 4.350 0.003 0.000 0.191 265 E C 1.626 178.285 176.600 0.098 0.000 0.985 265 E CA 1.015 57.458 56.400 0.070 0.000 0.801 265 E CB 0.017 29.750 29.700 0.054 0.000 0.750 265 E HN 0.265 nan 8.360 nan 0.000 0.452 266 D N 0.888 121.351 120.400 0.105 0.000 2.104 266 D HA -0.164 4.478 4.640 0.003 0.000 0.194 266 D C 2.137 178.567 176.300 0.218 0.000 0.994 266 D CA 0.968 55.056 54.000 0.146 0.000 0.830 266 D CB -0.234 40.646 40.800 0.132 0.000 0.959 266 D HN 0.140 nan 8.370 nan 0.000 0.452 267 L N 0.708 122.057 121.223 0.210 0.000 2.046 267 L HA -0.137 4.205 4.340 0.003 0.000 0.208 267 L C 2.526 179.629 176.870 0.388 0.000 1.077 267 L CA 1.213 56.250 54.840 0.328 0.000 0.747 267 L CB -0.321 41.844 42.059 0.177 0.000 0.896 267 L HN -0.034 nan 8.230 nan 0.000 0.432 268 A N -0.472 122.488 122.820 0.235 0.000 2.014 268 A HA -0.005 4.317 4.320 0.003 0.000 0.218 268 A C 2.396 180.064 177.584 0.141 0.000 1.163 268 A CA 1.393 53.541 52.037 0.186 0.000 0.652 268 A CB -0.497 18.576 19.000 0.121 0.000 0.808 268 A HN 0.379 nan 8.150 nan 0.000 0.449 269 A N -1.888 121.016 122.820 0.140 0.000 2.072 269 A HA 0.193 4.515 4.320 0.003 0.000 0.216 269 A C 0.870 178.493 177.584 0.066 0.000 1.156 269 A CA -0.129 51.960 52.037 0.087 0.000 0.701 269 A CB -0.512 18.535 19.000 0.079 0.000 0.816 269 A HN 0.508 nan 8.150 nan 0.000 0.458 270 Y N 1.959 122.290 120.300 0.051 0.000 2.805 270 Y HA 0.157 4.709 4.550 0.003 0.000 0.331 270 Y C -0.146 175.692 175.900 -0.105 0.000 1.241 270 Y CA 0.679 58.783 58.100 0.006 0.000 1.546 270 Y CB 0.393 38.890 38.460 0.062 0.000 1.248 270 Y HN 0.001 nan 8.280 nan 0.000 0.559 271 K N 5.445 125.394 120.400 -0.752 0.000 2.507 271 K HA 0.536 4.858 4.320 0.003 0.000 0.251 271 K C -0.845 175.429 176.600 -0.544 0.000 0.943 271 K CA -0.652 55.373 56.287 -0.438 0.000 0.794 271 K CB 1.791 34.158 32.500 -0.221 0.000 1.188 271 K HN 0.707 nan 8.250 nan 0.000 0.428 272 A N 2.210 124.955 122.820 -0.125 0.000 2.445 272 A HA 0.413 4.735 4.320 0.003 0.000 0.242 272 A C -0.106 177.493 177.584 0.025 0.000 1.075 272 A CA -0.283 51.799 52.037 0.075 0.000 0.777 272 A CB 0.330 19.478 19.000 0.246 0.000 1.013 272 A HN 0.351 nan 8.150 nan 0.000 0.493 273 V N 2.425 122.376 119.914 0.062 0.000 2.448 273 V HA 0.287 4.409 4.120 0.003 0.000 0.295 273 V C 0.209 176.341 176.094 0.064 0.000 1.025 273 V CA -0.578 61.744 62.300 0.036 0.000 0.859 273 V CB 1.372 33.202 31.823 0.012 0.000 0.988 273 V HN 1.004 nan 8.190 nan 0.000 0.431 274 E N 4.805 125.037 120.200 0.054 0.000 2.223 274 E HA 0.409 4.761 4.350 0.003 0.000 0.282 274 E C -0.385 176.222 176.600 0.011 0.000 1.046 274 E CA -0.344 56.089 56.400 0.056 0.000 0.857 274 E CB 0.639 30.387 29.700 0.080 0.000 1.055 274 E HN 0.568 nan 8.360 nan 0.000 0.409 275 R N 2.260 122.749 120.500 -0.018 0.000 2.888 275 R HA 0.384 4.726 4.340 0.003 0.000 0.266 275 R C -0.711 175.534 176.300 -0.092 0.000 1.020 275 R CA -0.937 55.122 56.100 -0.069 0.000 0.963 275 R CB 1.786 32.021 30.300 -0.109 0.000 1.197 275 R HN 0.344 nan 8.270 nan 0.000 0.481 276 T N 3.879 118.353 114.554 -0.133 0.000 2.737 276 T HA 0.195 4.547 4.350 0.003 0.000 0.296 276 T C -2.263 172.325 174.700 -0.187 0.000 0.922 276 T CA -1.186 60.829 62.100 -0.141 0.000 1.079 276 T CB 0.842 69.617 68.868 -0.155 0.000 0.892 276 T HN 0.225 nan 8.240 nan 0.000 0.514 277 P HA 0.051 nan 4.420 nan 0.000 0.266 277 P C -0.038 177.192 177.300 -0.118 0.000 1.186 277 P CA -0.322 62.732 63.100 -0.077 0.000 0.767 277 P CB 0.365 32.103 31.700 0.062 0.000 0.820 278 I N 2.065 122.545 120.570 -0.150 0.000 2.529 278 I HA 0.113 4.285 4.170 0.003 0.000 0.284 278 I C 0.868 176.940 176.117 -0.075 0.000 1.082 278 I CA 0.717 61.925 61.300 -0.153 0.000 1.406 278 I CB 0.237 38.145 38.000 -0.152 0.000 1.405 278 I HN 0.436 nan 8.210 nan 0.000 0.548 279 S N 4.141 119.791 115.700 -0.085 0.000 2.569 279 S HA 0.927 5.399 4.470 0.003 0.000 0.280 279 S C -0.473 174.044 174.600 -0.138 0.000 1.111 279 S CA -0.740 57.332 58.200 -0.213 0.000 0.887 279 S CB 2.340 65.296 63.200 -0.407 0.000 1.095 279 S HN 0.861 nan 8.310 nan 0.000 0.476 280 G N -0.034 108.657 108.800 -0.182 0.000 2.660 280 G HA2 0.565 4.526 3.960 0.003 0.000 0.294 280 G HA3 0.565 4.526 3.960 0.003 0.000 0.294 280 G C -2.095 172.767 174.900 -0.063 0.000 1.369 280 G CA -0.573 44.483 45.100 -0.074 0.000 0.912 280 G HN 0.714 nan 8.290 nan 0.000 0.479 281 D N -0.230 120.178 120.400 0.012 0.000 2.303 281 D HA 0.369 5.011 4.640 0.003 0.000 0.236 281 D C -1.539 174.852 176.300 0.152 0.000 1.068 281 D CA -0.341 53.694 54.000 0.057 0.000 0.830 281 D CB 1.687 42.506 40.800 0.032 0.000 1.109 281 D HN 0.211 nan 8.370 nan 0.000 0.496 282 Y N 4.271 124.602 120.300 0.053 0.000 2.376 282 Y HA 0.250 4.803 4.550 0.004 0.000 0.326 282 Y C 0.450 176.445 175.900 0.159 0.000 0.970 282 Y CA -0.682 57.460 58.100 0.071 0.000 1.248 282 Y CB 0.564 39.044 38.460 0.034 0.000 1.117 282 Y HN 0.533 nan 8.280 nan 0.000 0.476 283 R N 4.036 124.388 120.500 -0.247 0.000 3.627 283 R HA -0.262 4.080 4.340 0.003 0.000 0.281 283 R C 1.037 177.356 176.300 0.032 0.000 1.140 283 R CA 1.129 57.130 56.100 -0.165 0.000 0.761 283 R CB -1.822 28.302 30.300 -0.293 0.000 1.181 283 R HN 1.325 nan 8.270 nan 0.000 0.472 284 G N -1.918 106.899 108.800 0.029 0.000 2.213 284 G HA2 -0.351 3.611 3.960 0.003 0.000 0.236 284 G HA3 -0.351 3.611 3.960 0.003 0.000 0.236 284 G C -0.005 174.852 174.900 -0.071 0.000 0.991 284 G CA 0.234 45.311 45.100 -0.039 0.000 0.629 284 G HN 0.373 nan 8.290 nan 0.000 0.517 285 Y N 0.824 121.142 120.300 0.030 0.000 2.310 285 Y HA 0.623 5.174 4.550 0.002 0.000 0.326 285 Y C 0.698 176.622 175.900 0.040 0.000 1.151 285 Y CA -0.605 57.531 58.100 0.060 0.000 1.195 285 Y CB 1.112 39.633 38.460 0.102 0.000 1.210 285 Y HN 0.094 nan 8.280 nan 0.000 0.483 286 Q N 1.788 121.682 119.800 0.156 0.000 2.290 286 Q HA 0.486 4.828 4.340 0.003 0.000 0.259 286 Q C -1.187 174.761 176.000 -0.087 0.000 0.941 286 Q CA -0.498 55.288 55.803 -0.027 0.000 0.912 286 Q CB 1.672 30.375 28.738 -0.058 0.000 1.244 286 Q HN 0.421 nan 8.270 nan 0.000 0.441 287 V N 4.219 124.001 119.914 -0.220 0.000 2.384 287 V HA 0.404 4.526 4.120 0.003 0.000 0.287 287 V C -1.074 174.816 176.094 -0.341 0.000 1.020 287 V CA -0.724 61.488 62.300 -0.146 0.000 0.850 287 V CB 0.343 32.121 31.823 -0.075 0.000 0.987 287 V HN 0.655 nan 8.190 nan 0.000 0.436 288 Y N 2.740 123.045 120.300 0.008 0.000 2.377 288 Y HA 0.728 5.279 4.550 0.003 0.000 0.339 288 Y C 0.546 176.424 175.900 -0.036 0.000 1.011 288 Y CA -0.126 57.962 58.100 -0.020 0.000 1.093 288 Y CB 2.243 40.690 38.460 -0.021 0.000 1.201 288 Y HN 0.616 nan 8.280 nan 0.000 0.455 292 P HA 0.058 nan 4.420 nan 0.000 0.264 292 P C -1.808 175.408 177.300 -0.141 0.000 1.179 292 P CA -0.325 62.706 63.100 -0.115 0.000 0.763 292 P CB -0.244 31.434 31.700 -0.038 0.000 0.806 293 P HA -0.003 nan 4.420 nan 0.000 0.255 293 P C 0.094 177.434 177.300 0.067 0.000 1.301 293 P CA 0.425 63.547 63.100 0.037 0.000 0.817 293 P CB 0.152 31.933 31.700 0.135 0.000 1.259 294 S N 0.972 116.578 115.700 -0.156 0.000 2.510 294 S HA 0.148 4.620 4.470 0.003 0.000 0.279 294 S C 1.337 175.949 174.600 0.020 0.000 1.284 294 S CA -0.198 57.975 58.200 -0.044 0.000 1.059 294 S CB 0.053 63.096 63.200 -0.260 0.000 0.901 294 S HN 0.205 nan 8.310 nan 0.000 0.491 295 S N 3.431 119.190 115.700 0.098 0.000 2.631 295 S HA 0.213 4.685 4.470 0.003 0.000 0.217 295 S C 1.352 176.043 174.600 0.152 0.000 0.958 295 S CA 0.105 58.382 58.200 0.129 0.000 0.920 295 S CB 0.139 63.413 63.200 0.123 0.000 0.776 295 S HN 0.790 nan 8.310 nan 0.000 0.517 296 G N 1.722 110.573 108.800 0.086 0.000 2.599 296 G HA2 0.341 4.303 3.960 0.003 0.000 0.210 296 G HA3 0.341 4.303 3.960 0.003 0.000 0.210 296 G C 1.339 176.247 174.900 0.013 0.000 1.177 296 G CA 0.239 45.374 45.100 0.060 0.000 0.835 296 G HN 0.520 nan 8.290 nan 0.000 0.575 297 G N 1.470 110.249 108.800 -0.035 0.000 2.529 297 G HA2 -0.267 3.694 3.960 0.003 0.000 0.219 297 G HA3 -0.267 3.694 3.960 0.003 0.000 0.219 297 G C 1.783 176.624 174.900 -0.098 0.000 1.177 297 G CA 1.061 46.119 45.100 -0.070 0.000 0.773 297 G HN 0.392 nan 8.290 nan 0.000 0.573 298 I N 0.089 120.567 120.570 -0.153 0.000 2.248 298 I HA -0.222 3.949 4.170 0.003 0.000 0.248 298 I C 2.481 178.426 176.117 -0.286 0.000 1.107 298 I CA 1.246 62.406 61.300 -0.234 0.000 1.373 298 I CB -0.178 37.619 38.000 -0.339 0.000 1.055 298 I HN 0.249 nan 8.210 nan 0.000 0.418 299 H N -0.333 118.704 119.070 -0.054 0.000 2.525 299 H HA 0.110 4.668 4.556 0.003 0.000 0.275 299 H C 2.356 177.620 175.328 -0.106 0.000 0.984 299 H CA 0.856 56.848 56.048 -0.094 0.000 1.264 299 H CB 0.182 29.832 29.762 -0.186 0.000 1.432 299 H HN 0.361 nan 8.280 nan 0.000 0.549 300 I N 0.238 120.799 120.570 -0.014 0.000 2.179 300 I HA -0.226 3.946 4.170 0.003 0.000 0.242 300 I C 2.428 178.500 176.117 -0.075 0.000 1.088 300 I CA 0.774 62.044 61.300 -0.051 0.000 1.357 300 I CB -0.188 37.780 38.000 -0.053 0.000 1.051 300 I HN -0.019 nan 8.210 nan 0.000 0.409 301 V N 0.427 120.298 119.914 -0.070 0.000 2.295 301 V HA -0.339 3.783 4.120 0.003 0.000 0.246 301 V C 2.481 178.551 176.094 -0.040 0.000 1.049 301 V CA 2.095 64.358 62.300 -0.062 0.000 1.024 301 V CB -0.746 31.046 31.823 -0.052 0.000 0.648 301 V HN 0.514 nan 8.190 nan 0.000 0.447 302 Q N -0.211 119.571 119.800 -0.029 0.000 2.030 302 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 302 Q C 2.216 178.209 176.000 -0.011 0.000 0.986 302 Q CA 2.395 58.196 55.803 -0.003 0.000 0.843 302 Q CB -0.218 28.553 28.738 0.054 0.000 0.904 302 Q HN 0.662 nan 8.270 nan 0.000 0.420 303 I N 0.531 121.094 120.570 -0.011 0.000 2.226 303 I HA -0.307 3.865 4.170 0.003 0.000 0.245 303 I C 2.284 178.375 176.117 -0.042 0.000 1.100 303 I CA 0.867 62.155 61.300 -0.019 0.000 1.374 303 I CB -0.280 37.707 38.000 -0.020 0.000 1.057 303 I HN 0.260 nan 8.210 nan 0.000 0.413 304 L N 0.587 121.742 121.223 -0.113 0.000 2.079 304 L HA -0.245 4.097 4.340 0.003 0.000 0.210 304 L C 2.335 179.262 176.870 0.094 0.000 1.081 304 L CA 1.262 55.975 54.840 -0.211 0.000 0.752 304 L CB -0.777 41.020 42.059 -0.436 0.000 0.896 304 L HN 0.346 nan 8.230 nan 0.000 0.433 305 N N 0.294 119.037 118.700 0.071 0.000 2.149 305 N HA -0.155 4.587 4.740 0.003 0.000 0.188 305 N C 1.839 177.397 175.510 0.079 0.000 1.019 305 N CA 1.403 54.505 53.050 0.088 0.000 0.857 305 N CB -0.232 38.265 38.487 0.017 0.000 0.997 305 N HN 0.350 nan 8.380 nan 0.000 0.426 306 I N 0.794 121.395 120.570 0.051 0.000 2.163 306 I HA -0.202 3.970 4.170 0.003 0.000 0.240 306 I C 1.975 178.241 176.117 0.249 0.000 1.081 306 I CA 0.816 62.162 61.300 0.076 0.000 1.353 306 I CB -0.307 37.702 38.000 0.016 0.000 1.054 306 I HN 0.031 nan 8.210 nan 0.000 0.407 307 L N 0.411 121.777 121.223 0.240 0.000 2.265 307 L HA -0.196 4.146 4.340 0.003 0.000 0.215 307 L C 2.488 179.633 176.870 0.459 0.000 1.117 307 L CA 1.135 56.181 54.840 0.344 0.000 0.782 307 L CB -0.655 41.528 42.059 0.206 0.000 0.914 307 L HN 0.352 nan 8.230 nan 0.000 0.441 308 E N 0.606 121.044 120.200 0.398 0.000 2.204 308 E HA -0.206 4.146 4.350 0.003 0.000 0.195 308 E C 1.586 178.238 176.600 0.087 0.000 0.990 308 E CA 0.779 57.301 56.400 0.203 0.000 0.821 308 E CB 0.126 29.903 29.700 0.128 0.000 0.750 308 E HN 0.524 nan 8.360 nan 0.000 0.477 309 N N -0.292 118.451 118.700 0.072 0.000 2.573 309 N HA -0.065 4.677 4.740 0.003 0.000 0.187 309 N C -0.428 174.879 175.510 -0.337 0.000 1.107 309 N CA 0.727 53.676 53.050 -0.168 0.000 0.918 309 N CB 0.141 38.449 38.487 -0.297 0.000 0.966 309 N HN 0.038 nan 8.380 nan 0.000 0.448 310 F N 0.049 120.044 119.950 0.074 0.000 2.538 310 F HA 0.279 4.807 4.527 0.002 0.000 0.325 310 F C 0.810 176.680 175.800 0.118 0.000 1.066 310 F CA -1.225 56.856 58.000 0.136 0.000 0.946 310 F CB 1.237 40.352 39.000 0.191 0.000 1.199 310 F HN -0.262 nan 8.300 nan 0.000 0.473 314 K N 0.486 120.807 120.400 -0.132 0.000 2.057 314 K HA -0.091 4.231 4.320 0.003 0.000 0.206 314 K C 1.554 178.021 176.600 -0.222 0.000 1.050 314 K CA 1.635 57.777 56.287 -0.242 0.000 0.935 314 K CB -0.101 32.143 32.500 -0.427 0.000 0.715 314 K HN 0.119 nan 8.250 nan 0.000 0.439 315 Y N 0.008 120.331 120.300 0.038 0.000 2.206 315 Y HA 0.127 4.681 4.550 0.007 0.000 0.292 315 Y C 1.400 177.312 175.900 0.020 0.000 1.123 315 Y CA 0.911 59.024 58.100 0.022 0.000 1.142 315 Y CB -0.548 37.916 38.460 0.006 0.000 1.006 315 Y HN 0.322 nan 8.280 nan 0.000 0.518 316 G N -0.056 108.851 108.800 0.179 0.000 2.712 316 G HA2 -0.255 3.707 3.960 0.003 0.000 0.686 316 G HA3 -0.255 3.707 3.960 0.003 0.000 0.686 316 G C -0.654 174.327 174.900 0.135 0.000 1.321 316 G CA -0.693 44.493 45.100 0.142 0.000 0.813 316 G HN 0.267 nan 8.290 nan 0.000 0.599 317 F N 1.866 121.841 119.950 0.042 0.000 2.607 317 F HA 0.377 4.905 4.527 0.002 0.000 0.374 317 F C 1.690 177.503 175.800 0.021 0.000 1.104 317 F CA 2.028 60.042 58.000 0.024 0.000 1.296 317 F CB 0.633 39.641 39.000 0.012 0.000 1.085 317 F HN 2.232 nan 8.300 nan 0.000 0.584 318 G N 3.319 111.632 108.800 -0.811 0.000 2.155 318 G HA2 -0.276 3.686 3.960 0.003 0.000 0.257 318 G HA3 -0.276 3.686 3.960 0.003 0.000 0.257 318 G C 0.110 174.902 174.900 -0.180 0.000 0.983 318 G CA 0.368 45.178 45.100 -0.484 0.000 0.676 318 G HN 1.215 nan 8.290 nan 0.000 0.528 319 S N -0.727 114.892 115.700 -0.135 0.000 2.610 319 S HA 0.788 5.260 4.470 0.003 0.000 0.273 319 S C 1.619 176.159 174.600 -0.101 0.000 1.274 319 S CA 0.384 58.548 58.200 -0.060 0.000 1.023 319 S CB 1.990 65.201 63.200 0.018 0.000 0.962 319 S HN 1.607 nan 8.310 nan 0.000 0.523 320 A N 1.890 124.664 122.820 -0.077 0.000 1.902 320 A HA -0.093 4.229 4.320 0.003 0.000 0.217 320 A C 1.740 179.240 177.584 -0.139 0.000 1.181 320 A CA 1.810 53.789 52.037 -0.097 0.000 0.623 320 A CB -1.116 17.845 19.000 -0.066 0.000 0.818 320 A HN 0.874 nan 8.150 nan 0.000 0.443 321 D N 0.351 120.664 120.400 -0.144 0.000 2.092 321 D HA 0.049 4.691 4.640 0.003 0.000 0.193 321 D C 1.514 177.561 176.300 -0.421 0.000 0.994 321 D CA 1.268 55.092 54.000 -0.294 0.000 0.828 321 D CB -0.709 39.914 40.800 -0.295 0.000 0.963 321 D HN 0.492 nan 8.370 nan 0.000 0.450 328 E N 1.046 121.222 120.200 -0.039 0.000 2.047 328 E HA -0.059 4.293 4.350 0.003 0.000 0.191 328 E C 2.238 178.944 176.600 0.177 0.000 0.987 328 E CA 1.472 57.898 56.400 0.043 0.000 0.799 328 E CB -0.524 29.205 29.700 0.048 0.000 0.752 328 E HN 0.691 nan 8.360 nan 0.000 0.449 329 A N 1.489 124.364 122.820 0.092 0.000 1.908 329 A HA -0.235 4.087 4.320 0.003 0.000 0.218 329 A C 2.079 179.765 177.584 0.169 0.000 1.181 329 A CA 1.755 53.868 52.037 0.128 0.000 0.627 329 A CB -0.531 18.474 19.000 0.009 0.000 0.818 329 A HN 0.227 nan 8.150 nan 0.000 0.445 330 E N -0.224 120.048 120.200 0.120 0.000 2.077 330 E HA -0.203 4.149 4.350 0.003 0.000 0.193 330 E C 2.053 178.798 176.600 0.242 0.000 0.989 330 E CA 1.464 57.978 56.400 0.190 0.000 0.800 330 E CB -0.139 29.666 29.700 0.175 0.000 0.746 330 E HN 0.603 nan 8.360 nan 0.000 0.452 331 K N -0.056 120.403 120.400 0.099 0.000 2.044 331 K HA -0.205 4.116 4.320 0.003 0.000 0.210 331 K C 1.995 178.579 176.600 -0.027 0.000 1.049 331 K CA 1.699 57.970 56.287 -0.026 0.000 0.927 331 K CB -0.262 32.109 32.500 -0.215 0.000 0.713 331 K HN 0.207 nan 8.250 nan 0.000 0.443 332 Y N 0.324 120.657 120.300 0.055 0.000 2.242 332 Y HA -0.184 4.368 4.550 0.003 0.000 0.291 332 Y C 2.458 178.401 175.900 0.071 0.000 1.137 332 Y CA 1.047 59.180 58.100 0.054 0.000 1.181 332 Y CB -0.385 38.079 38.460 0.006 0.000 0.989 332 Y HN 0.104 nan 8.280 nan 0.000 0.527 333 A N -0.655 122.284 122.820 0.198 0.000 1.873 333 A HA -0.192 4.130 4.320 0.003 0.000 0.215 333 A C 1.829 179.299 177.584 -0.190 0.000 1.186 333 A CA 1.469 53.547 52.037 0.069 0.000 0.616 333 A CB -1.231 17.780 19.000 0.018 0.000 0.823 333 A HN 0.515 nan 8.150 nan 0.000 0.442 334 Y N -0.031 120.199 120.300 -0.117 0.000 2.293 334 Y HA -0.061 4.491 4.550 0.003 0.000 0.291 334 Y C 2.835 178.665 175.900 -0.117 0.000 1.137 334 Y CA 0.870 58.868 58.100 -0.170 0.000 1.202 334 Y CB -0.316 38.076 38.460 -0.113 0.000 0.990 334 Y HN 0.347 nan 8.280 nan 0.000 0.537 335 A N 0.009 122.882 122.820 0.088 0.000 1.898 335 A HA -0.171 4.151 4.320 0.003 0.000 0.216 335 A C 1.869 179.502 177.584 0.082 0.000 1.181 335 A CA 1.908 53.981 52.037 0.061 0.000 0.620 335 A CB -0.639 18.390 19.000 0.049 0.000 0.819 335 A HN 0.315 nan 8.150 nan 0.000 0.442 336 D N -0.620 119.884 120.400 0.173 0.000 2.123 336 D HA -0.170 4.472 4.640 0.003 0.000 0.196 336 D C 2.027 178.478 176.300 0.252 0.000 0.992 336 D CA 1.375 55.589 54.000 0.358 0.000 0.833 336 D CB -0.385 40.730 40.800 0.525 0.000 0.954 336 D HN 0.504 nan 8.370 nan 0.000 0.455 337 R N 0.748 121.209 120.500 -0.065 0.000 2.117 337 R HA -0.162 4.180 4.340 0.003 0.000 0.243 337 R C 2.089 178.395 176.300 0.010 0.000 1.143 337 R CA 1.846 57.857 56.100 -0.148 0.000 0.968 337 R CB -0.126 29.826 30.300 -0.579 0.000 0.863 337 R HN 0.239 nan 8.270 nan 0.000 0.444 338 S N -1.017 114.677 115.700 -0.010 0.000 2.474 338 S HA -0.088 4.383 4.470 0.003 0.000 0.235 338 S C 1.577 176.141 174.600 -0.059 0.000 0.997 338 S CA 1.215 59.406 58.200 -0.015 0.000 0.949 338 S CB 0.247 63.437 63.200 -0.016 0.000 0.766 338 S HN 0.395 nan 8.310 nan 0.000 0.517 339 E N -0.206 119.917 120.200 -0.128 0.000 2.306 339 E HA 0.277 4.629 4.350 0.003 0.000 0.201 339 E C 0.541 176.970 176.600 -0.284 0.000 0.874 339 E CA 0.307 56.509 56.400 -0.331 0.000 0.972 339 E CB 0.028 29.299 29.700 -0.715 0.000 0.957 339 E HN 0.602 nan 8.360 nan 0.000 0.492 340 Y N -0.141 120.219 120.300 0.100 0.000 2.458 340 Y HA 0.327 4.879 4.550 0.003 0.000 0.256 340 Y C 0.272 176.237 175.900 0.108 0.000 1.159 340 Y CA -0.236 57.925 58.100 0.101 0.000 1.261 340 Y CB 0.633 39.159 38.460 0.110 0.000 1.119 340 Y HN -0.014 nan 8.280 nan 0.000 0.524 341 L N -0.375 120.978 121.223 0.216 0.000 2.352 341 L HA 0.790 5.132 4.340 0.003 0.000 0.269 341 L C 0.503 177.449 176.870 0.126 0.000 1.034 341 L CA -0.097 54.849 54.840 0.176 0.000 0.806 341 L CB 1.244 43.408 42.059 0.176 0.000 1.244 341 L HN 0.264 nan 8.230 nan 0.000 0.447 342 G N 0.502 109.372 108.800 0.116 0.000 2.356 342 G HA2 0.102 4.064 3.960 0.003 0.000 0.294 342 G HA3 0.102 4.064 3.960 0.003 0.000 0.294 342 G C -1.672 173.289 174.900 0.101 0.000 1.423 342 G CA -0.622 44.536 45.100 0.096 0.000 0.806 342 G HN 0.435 nan 8.290 nan 0.000 0.527 343 D N 0.962 121.420 120.400 0.098 0.000 2.382 343 D HA 0.193 4.835 4.640 0.003 0.000 0.259 343 D C -0.716 175.704 176.300 0.201 0.000 1.224 343 D CA -1.606 52.477 54.000 0.138 0.000 0.894 343 D CB 1.727 42.593 40.800 0.110 0.000 1.127 343 D HN 0.057 nan 8.370 nan 0.000 0.487 344 P HA -0.077 nan 4.420 nan 0.000 0.230 344 P C 0.219 177.592 177.300 0.121 0.000 1.158 344 P CA 0.516 63.686 63.100 0.118 0.000 0.769 344 P CB 0.465 32.197 31.700 0.053 0.000 0.807 345 D N -1.542 118.963 120.400 0.176 0.000 2.349 345 D HA 0.040 4.681 4.640 0.003 0.000 0.224 345 D C 0.971 177.202 176.300 -0.115 0.000 1.029 345 D CA 0.660 54.695 54.000 0.057 0.000 0.879 345 D CB -0.175 40.669 40.800 0.074 0.000 0.906 345 D HN 0.261 nan 8.370 nan 0.000 0.528 346 F N -0.736 119.233 119.950 0.031 0.000 2.729 346 F HA 0.192 4.721 4.527 0.003 0.000 0.304 346 F C 0.466 176.290 175.800 0.040 0.000 1.008 346 F CA -0.207 57.813 58.000 0.034 0.000 1.188 346 F CB 1.120 40.142 39.000 0.036 0.000 0.980 346 F HN -0.301 nan 8.300 nan 0.000 0.627 347 V N 0.524 120.574 119.914 0.226 0.000 2.925 347 V HA 0.399 4.521 4.120 0.003 0.000 0.311 347 V C -1.069 175.105 176.094 0.133 0.000 1.104 347 V CA -0.983 61.411 62.300 0.157 0.000 0.954 347 V CB 2.249 34.164 31.823 0.154 0.000 1.022 347 V HN -0.002 nan 8.190 nan 0.000 0.427 348 K N 3.897 124.366 120.400 0.115 0.000 2.285 348 K HA 0.574 4.896 4.320 0.003 0.000 0.286 348 K C -1.102 175.581 176.600 0.139 0.000 1.072 348 K CA -0.364 55.995 56.287 0.119 0.000 0.913 348 K CB 1.249 33.801 32.500 0.086 0.000 1.067 348 K HN 0.561 nan 8.250 nan 0.000 0.479 349 V N 7.144 127.168 119.914 0.182 0.000 2.439 349 V HA 0.214 4.336 4.120 0.003 0.000 0.282 349 V C -1.820 174.377 176.094 0.171 0.000 1.039 349 V CA -1.665 60.755 62.300 0.199 0.000 0.913 349 V CB 1.272 33.225 31.823 0.216 0.000 0.983 349 V HN 0.794 nan 8.190 nan 0.000 0.460 350 P HA 0.022 nan 4.420 nan 0.000 0.226 350 P C 0.944 178.167 177.300 -0.129 0.000 1.783 350 P CA -0.164 62.869 63.100 -0.112 0.000 0.980 350 P CB -0.227 31.345 31.700 -0.213 0.000 1.967 351 W N 1.240 122.500 121.300 -0.067 0.000 2.467 351 W HA -0.099 4.562 4.660 0.003 0.000 0.275 351 W C 0.651 177.126 176.519 -0.074 0.000 1.239 351 W CA 0.329 57.627 57.345 -0.079 0.000 1.266 351 W CB -1.327 28.093 29.460 -0.066 0.000 1.112 351 W HN 0.087 nan 8.180 nan 0.000 0.576 352 Q N 1.794 121.103 119.800 -0.819 0.000 2.046 352 Q HA -0.053 4.289 4.340 0.003 0.000 0.200 352 Q C 2.834 178.659 176.000 -0.291 0.000 0.975 352 Q CA 2.806 58.194 55.803 -0.691 0.000 0.836 352 Q CB -1.056 27.151 28.738 -0.885 0.000 0.896 352 Q HN 0.280 nan 8.270 nan 0.000 0.428 353 A N 0.790 123.442 122.820 -0.279 0.000 1.865 353 A HA -0.188 4.134 4.320 0.003 0.000 0.217 353 A C 2.121 179.610 177.584 -0.159 0.000 1.191 353 A CA 1.432 53.345 52.037 -0.207 0.000 0.623 353 A CB -0.963 17.872 19.000 -0.276 0.000 0.826 353 A HN 0.347 nan 8.150 nan 0.000 0.444 354 L N -0.169 120.977 121.223 -0.127 0.000 2.081 354 L HA -0.170 4.172 4.340 0.003 0.000 0.212 354 L C 2.502 179.418 176.870 0.076 0.000 1.080 354 L CA 1.813 56.665 54.840 0.020 0.000 0.754 354 L CB -0.687 41.363 42.059 -0.016 0.000 0.893 354 L HN 0.678 nan 8.230 nan 0.000 0.433 355 T N -4.483 110.091 114.554 0.035 0.000 3.122 355 T HA 0.032 4.384 4.350 0.003 0.000 0.250 355 T C 0.748 175.463 174.700 0.024 0.000 1.067 355 T CA -0.431 61.694 62.100 0.043 0.000 0.966 355 T CB -0.430 68.492 68.868 0.091 0.000 1.002 355 T HN 0.141 nan 8.240 nan 0.000 0.542 356 N N 1.911 120.617 118.700 0.009 0.000 2.475 356 N HA 0.084 4.826 4.740 0.003 0.000 0.267 356 N C 0.850 176.345 175.510 -0.025 0.000 1.169 356 N CA -0.001 53.043 53.050 -0.009 0.000 0.947 356 N CB 0.971 39.445 38.487 -0.022 0.000 1.061 356 N HN 0.308 nan 8.380 nan 0.000 0.466 357 K N 2.773 123.164 120.400 -0.014 0.000 2.148 357 K HA -0.098 4.224 4.320 0.003 0.000 0.204 357 K C 1.673 178.245 176.600 -0.047 0.000 1.050 357 K CA 1.229 57.502 56.287 -0.025 0.000 0.942 357 K CB 0.024 32.523 32.500 -0.003 0.000 0.724 357 K HN 0.639 nan 8.250 nan 0.000 0.446 358 A N 0.738 123.548 122.820 -0.017 0.000 1.898 358 A HA -0.201 4.121 4.320 0.003 0.000 0.216 358 A C 2.019 179.525 177.584 -0.130 0.000 1.181 358 A CA 1.185 53.230 52.037 0.015 0.000 0.620 358 A CB -0.703 18.401 19.000 0.173 0.000 0.819 358 A HN 0.391 nan 8.150 nan 0.000 0.442 359 Y N 0.928 120.828 120.300 -0.666 0.000 2.165 359 Y HA -0.131 4.422 4.550 0.004 0.000 0.286 359 Y C 2.611 178.258 175.900 -0.422 0.000 1.155 359 Y CA 1.064 58.552 58.100 -1.021 0.000 1.164 359 Y CB -0.787 36.930 38.460 -1.239 0.000 0.978 359 Y HN 0.300 nan 8.280 nan 0.000 0.513 360 A N 0.186 122.765 122.820 -0.401 0.000 1.933 360 A HA -0.220 4.102 4.320 0.003 0.000 0.218 360 A C 2.212 179.644 177.584 -0.253 0.000 1.175 360 A CA 2.033 53.858 52.037 -0.352 0.000 0.628 360 A CB -0.705 18.193 19.000 -0.170 0.000 0.814 360 A HN 0.427 nan 8.150 nan 0.000 0.444 361 K N 0.985 121.281 120.400 -0.174 0.000 2.097 361 K HA -0.113 4.209 4.320 0.003 0.000 0.205 361 K C 2.136 178.657 176.600 -0.131 0.000 1.050 361 K CA 2.053 58.266 56.287 -0.124 0.000 0.938 361 K CB -0.482 31.974 32.500 -0.075 0.000 0.718 361 K HN 0.511 nan 8.250 nan 0.000 0.442 362 S N -0.265 115.353 115.700 -0.137 0.000 2.423 362 S HA -0.079 4.393 4.470 0.003 0.000 0.231 362 S C 1.998 176.488 174.600 -0.184 0.000 1.014 362 S CA 1.046 59.195 58.200 -0.084 0.000 0.965 362 S CB -0.474 62.756 63.200 0.051 0.000 0.785 362 S HN 0.353 nan 8.310 nan 0.000 0.495 363 I N 1.996 122.358 120.570 -0.347 0.000 2.235 363 I HA 0.004 4.176 4.170 0.003 0.000 0.241 363 I C 3.115 179.026 176.117 -0.344 0.000 1.085 363 I CA 0.877 61.862 61.300 -0.525 0.000 1.378 363 I CB -0.739 36.833 38.000 -0.713 0.000 1.076 363 I HN 0.400 nan 8.210 nan 0.000 0.415 364 A N 0.798 123.516 122.820 -0.170 0.000 1.903 364 A HA -0.301 4.021 4.320 0.003 0.000 0.219 364 A C 1.885 179.471 177.584 0.002 0.000 1.191 364 A CA 2.428 54.485 52.037 0.033 0.000 0.638 364 A CB -0.805 18.173 19.000 -0.037 0.000 0.823 364 A HN 0.383 nan 8.150 nan 0.000 0.451 365 D N -0.613 119.738 120.400 -0.082 0.000 2.265 365 D HA -0.132 4.510 4.640 0.003 0.000 0.208 365 D C 2.037 178.330 176.300 -0.012 0.000 0.977 365 D CA 1.219 55.186 54.000 -0.054 0.000 0.871 365 D CB -0.290 40.478 40.800 -0.054 0.000 0.925 365 D HN 0.678 nan 8.370 nan 0.000 0.485 366 Q N -0.351 119.429 119.800 -0.033 0.000 2.331 366 Q HA 0.109 4.451 4.340 0.003 0.000 0.203 366 Q C 0.597 176.642 176.000 0.076 0.000 0.944 366 Q CA 0.062 55.872 55.803 0.012 0.000 0.892 366 Q CB 0.634 29.359 28.738 -0.021 0.000 0.983 366 Q HN 0.310 nan 8.270 nan 0.000 0.482 367 I N 2.141 122.769 120.570 0.096 0.000 2.618 367 I HA -0.057 4.115 4.170 0.003 0.000 0.284 367 I C 0.044 176.238 176.117 0.129 0.000 1.146 367 I CA 0.049 61.435 61.300 0.143 0.000 1.425 367 I CB 0.360 38.462 38.000 0.170 0.000 1.383 367 I HN -0.060 nan 8.210 nan 0.000 0.562 368 D N 6.908 127.357 120.400 0.082 0.000 2.392 368 D HA 0.154 4.796 4.640 0.003 0.000 0.228 368 D C 0.747 177.056 176.300 0.016 0.000 1.074 368 D CA -0.364 53.670 54.000 0.056 0.000 0.838 368 D CB 1.332 42.157 40.800 0.043 0.000 1.067 368 D HN 0.527 nan 8.370 nan 0.000 0.511 369 I N 3.738 124.316 120.570 0.015 0.000 2.530 369 I HA -0.245 3.927 4.170 0.003 0.000 0.257 369 I C 0.869 176.952 176.117 -0.056 0.000 1.179 369 I CA 1.011 62.277 61.300 -0.057 0.000 1.440 369 I CB 0.260 38.231 38.000 -0.048 0.000 1.087 369 I HN 0.270 nan 8.210 nan 0.000 0.440 370 N N 0.316 119.005 118.700 -0.019 0.000 2.250 370 N HA 0.119 4.861 4.740 0.003 0.000 0.190 370 N C -0.445 175.056 175.510 -0.016 0.000 1.116 370 N CA 0.372 53.411 53.050 -0.017 0.000 0.881 370 N CB 0.559 39.046 38.487 -0.001 0.000 1.006 370 N HN 0.160 nan 8.380 nan 0.000 0.491 371 K N 0.638 121.031 120.400 -0.012 0.000 2.535 371 K HA 0.433 4.755 4.320 0.003 0.000 0.250 371 K C -1.049 175.545 176.600 -0.010 0.000 0.948 371 K CA -0.512 55.769 56.287 -0.010 0.000 0.796 371 K CB 2.705 35.205 32.500 0.001 0.000 1.216 371 K HN -0.079 nan 8.250 nan 0.000 0.432 372 A N 2.912 125.720 122.820 -0.021 0.000 2.440 372 A HA 0.148 4.470 4.320 0.003 0.000 0.251 372 A C 0.147 177.721 177.584 -0.017 0.000 1.089 372 A CA 0.023 52.044 52.037 -0.026 0.000 0.779 372 A CB 0.189 19.164 19.000 -0.041 0.000 1.022 372 A HN 0.598 nan 8.150 nan 0.000 0.492 373 K N 3.602 123.995 120.400 -0.013 0.000 2.276 373 K HA 0.344 4.666 4.320 0.003 0.000 0.285 373 K C -2.613 173.952 176.600 -0.057 0.000 1.062 373 K CA -1.815 54.461 56.287 -0.018 0.000 0.918 373 K CB 0.489 32.995 32.500 0.010 0.000 1.055 373 K HN 0.360 nan 8.250 nan 0.000 0.477 374 P HA -0.001 nan 4.420 nan 0.000 0.266 374 P C -0.081 177.170 177.300 -0.082 0.000 1.195 374 P CA 0.079 63.144 63.100 -0.058 0.000 0.768 374 P CB 0.826 32.502 31.700 -0.040 0.000 0.838 375 S N 1.065 116.710 115.700 -0.092 0.000 2.442 375 S HA -0.129 4.343 4.470 0.003 0.000 0.236 375 S C 1.786 176.337 174.600 -0.083 0.000 1.007 375 S CA 1.525 59.659 58.200 -0.110 0.000 0.965 375 S CB -0.695 62.443 63.200 -0.103 0.000 0.773 375 S HN 0.675 nan 8.310 nan 0.000 0.504 376 S N 1.568 117.233 115.700 -0.059 0.000 2.474 376 S HA -0.009 4.463 4.470 0.003 0.000 0.235 376 S C 1.284 175.865 174.600 -0.031 0.000 0.997 376 S CA 0.603 58.779 58.200 -0.040 0.000 0.949 376 S CB -0.272 62.909 63.200 -0.031 0.000 0.766 376 S HN 0.555 nan 8.310 nan 0.000 0.517 377 E N 0.225 120.403 120.200 -0.038 0.000 2.479 377 E HA 0.295 4.647 4.350 0.003 0.000 0.193 377 E C -0.305 176.281 176.600 -0.024 0.000 1.049 377 E CA 0.030 56.418 56.400 -0.019 0.000 0.870 377 E CB 0.218 29.912 29.700 -0.010 0.000 0.944 377 E HN 0.588 nan 8.360 nan 0.000 0.492 378 I N 2.205 122.734 120.570 -0.068 0.000 2.362 378 I HA 0.248 4.420 4.170 0.003 0.000 0.289 378 I C -0.044 176.052 176.117 -0.034 0.000 0.994 378 I CA -0.682 60.559 61.300 -0.099 0.000 1.158 378 I CB 0.863 38.682 38.000 -0.302 0.000 1.315 378 I HN -0.201 nan 8.210 nan 0.000 0.451 379 R N 5.657 126.178 120.500 0.036 0.000 2.873 379 R HA 0.602 4.944 4.340 0.003 0.000 0.264 379 R C -2.573 173.802 176.300 0.126 0.000 1.026 379 R CA -2.720 53.416 56.100 0.060 0.000 1.002 379 R CB 0.385 30.724 30.300 0.065 0.000 1.174 379 R HN 0.197 nan 8.270 nan 0.000 0.488 380 P HA 0.045 nan 4.420 nan 0.000 0.265 380 P C 0.101 177.599 177.300 0.330 0.000 1.187 380 P CA 0.201 63.434 63.100 0.223 0.000 0.766 380 P CB 0.374 32.095 31.700 0.034 0.000 0.820 381 G N 2.563 111.640 108.800 0.463 0.000 2.569 381 G HA2 0.164 4.126 3.960 0.003 0.000 0.249 381 G HA3 0.164 4.126 3.960 0.003 0.000 0.249 381 G C -0.394 174.665 174.900 0.266 0.000 1.216 381 G CA -0.544 44.807 45.100 0.418 0.000 0.845 381 G HN 0.286 nan 8.290 nan 0.000 0.568 382 K N 1.704 122.225 120.400 0.202 0.000 2.273 382 K HA 0.186 4.508 4.320 0.003 0.000 0.287 382 K C 0.912 177.510 176.600 -0.003 0.000 1.089 382 K CA -0.196 56.155 56.287 0.107 0.000 0.909 382 K CB 1.361 33.925 32.500 0.107 0.000 1.123 382 K HN 0.356 nan 8.250 nan 0.000 0.473 383 L N 1.522 122.671 121.223 -0.124 0.000 2.529 383 L HA 0.016 4.358 4.340 0.003 0.000 0.223 383 L C 2.126 178.911 176.870 -0.141 0.000 1.113 383 L CA 0.234 54.934 54.840 -0.233 0.000 0.861 383 L CB -0.242 41.550 42.059 -0.444 0.000 1.012 383 L HN 0.602 nan 8.230 nan 0.000 0.461 384 A N 1.639 124.381 122.820 -0.130 0.000 1.903 384 A HA -0.176 4.146 4.320 0.003 0.000 0.219 384 A C -0.063 177.377 177.584 -0.240 0.000 1.191 384 A CA 1.935 53.885 52.037 -0.145 0.000 0.638 384 A CB -1.855 17.086 19.000 -0.098 0.000 0.823 384 A HN 0.294 nan 8.150 nan 0.000 0.451 385 P HA -0.084 nan 4.420 nan 0.000 0.228 385 P C -0.023 176.817 177.300 -0.767 0.000 1.151 385 P CA 0.976 63.688 63.100 -0.648 0.000 0.770 385 P CB -0.131 31.015 31.700 -0.923 0.000 0.786 386 Y N -1.605 118.613 120.300 -0.137 0.000 2.557 386 Y HA 0.303 4.855 4.550 0.003 0.000 0.247 386 Y C 0.978 176.776 175.900 -0.171 0.000 1.164 386 Y CA -0.522 57.493 58.100 -0.142 0.000 1.218 386 Y CB 0.051 38.411 38.460 -0.167 0.000 1.210 386 Y HN -0.048 nan 8.280 nan 0.000 0.529 387 E N 0.000 120.141 120.200 -0.098 0.000 2.725 387 E HA 0.000 4.352 4.350 0.003 0.000 0.291 387 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 387 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440