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 1tzj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 N N 0.563 119.293 118.700 0.051 0.000 2.640 2 N HA 0.433 5.173 4.740 -0.000 0.000 0.262 2 N C -0.821 174.757 175.510 0.113 0.000 1.174 2 N CA -0.525 52.560 53.050 0.058 0.000 0.791 2 N CB 1.545 40.052 38.487 0.034 0.000 1.279 2 N HN 0.857 nan 8.380 nan 0.000 0.535 3 L N 1.814 123.100 121.223 0.105 0.000 2.131 3 L HA 0.003 4.342 4.340 -0.000 0.000 0.206 3 L C 1.861 178.876 176.870 0.242 0.000 1.087 3 L CA 1.126 56.060 54.840 0.156 0.000 0.767 3 L CB 0.045 42.131 42.059 0.044 0.000 0.917 3 L HN 0.611 nan 8.230 nan 0.000 0.441 4 Q N 0.894 120.781 119.800 0.145 0.000 2.458 4 Q HA -0.256 4.084 4.340 -0.000 0.000 0.215 4 Q C 2.021 178.068 176.000 0.079 0.000 0.989 4 Q CA 2.112 57.990 55.803 0.125 0.000 0.895 4 Q CB -0.417 28.358 28.738 0.062 0.000 0.934 4 Q HN 0.467 nan 8.270 nan 0.000 0.475 5 R N -0.384 120.120 120.500 0.006 0.000 2.148 5 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 5 R C 0.308 176.407 176.300 -0.335 0.000 1.103 5 R CA 1.461 57.418 56.100 -0.239 0.000 0.983 5 R CB -0.953 29.073 30.300 -0.457 0.000 0.874 5 R HN 0.296 nan 8.270 nan 0.000 0.451 6 F N 1.604 121.625 119.950 0.119 0.000 2.408 6 F HA 0.431 4.958 4.527 -0.000 0.000 0.344 6 F C -1.727 174.209 175.800 0.227 0.000 1.112 6 F CA -3.240 54.871 58.000 0.184 0.000 1.096 6 F CB 1.608 40.747 39.000 0.231 0.000 1.129 6 F HN 0.012 nan 8.300 nan 0.000 0.486 7 P HA 0.124 nan 4.420 nan 0.000 0.271 7 P C -0.942 176.373 177.300 0.026 0.000 1.216 7 P CA -0.458 62.720 63.100 0.130 0.000 0.776 7 P CB 1.249 33.004 31.700 0.091 0.000 0.881 8 R N 2.622 123.026 120.500 -0.160 0.000 2.480 8 R HA 0.317 4.657 4.340 -0.000 0.000 0.306 8 R C -1.346 174.819 176.300 -0.224 0.000 0.958 8 R CA -0.817 55.008 56.100 -0.457 0.000 0.861 8 R CB 0.764 30.675 30.300 -0.648 0.000 1.171 8 R HN 0.431 nan 8.270 nan 0.000 0.445 9 Y N 6.928 127.074 120.300 -0.256 0.000 2.383 9 Y HA 0.316 4.866 4.550 -0.000 0.000 0.344 9 Y C -1.940 173.869 175.900 -0.152 0.000 0.986 9 Y CA -2.352 55.657 58.100 -0.152 0.000 1.175 9 Y CB 1.088 39.481 38.460 -0.112 0.000 1.152 9 Y HN 0.482 nan 8.280 nan 0.000 0.511 10 P HA 0.008 nan 4.420 nan 0.000 0.265 10 P C -0.332 176.953 177.300 -0.024 0.000 1.222 10 P CA 0.668 63.669 63.100 -0.164 0.000 0.767 10 P CB 0.869 32.439 31.700 -0.217 0.000 0.801 11 L N 2.410 123.601 121.223 -0.052 0.000 3.217 11 L HA 0.168 4.507 4.340 -0.000 0.000 0.288 11 L C 0.994 177.720 176.870 -0.240 0.000 1.202 11 L CA 0.029 54.807 54.840 -0.103 0.000 1.027 11 L CB 0.615 42.644 42.059 -0.050 0.000 1.427 11 L HN 0.363 nan 8.230 nan 0.000 0.600 12 T N -4.631 109.789 114.554 -0.224 0.000 2.930 12 T HA 0.438 4.787 4.350 -0.000 0.000 0.290 12 T C 0.467 175.010 174.700 -0.262 0.000 1.052 12 T CA -0.513 61.410 62.100 -0.295 0.000 1.017 12 T CB 1.319 70.098 68.868 -0.148 0.000 1.137 12 T HN -0.127 nan 8.240 nan 0.000 0.511 13 F N 1.243 121.171 119.950 -0.036 0.000 2.604 13 F HA 0.419 4.946 4.527 -0.000 0.000 0.298 13 F C 1.919 177.699 175.800 -0.033 0.000 1.131 13 F CA 0.876 58.856 58.000 -0.033 0.000 1.457 13 F CB -0.690 38.295 39.000 -0.024 0.000 1.095 13 F HN 1.233 nan 8.300 nan 0.000 0.574 14 G N -0.861 107.999 108.800 0.099 0.000 2.293 14 G HA2 0.047 4.007 3.960 -0.000 0.000 0.282 14 G HA3 0.047 4.007 3.960 -0.000 0.000 0.282 14 G C -2.817 172.103 174.900 0.033 0.000 1.299 14 G CA -1.116 44.012 45.100 0.046 0.000 1.018 14 G HN -0.140 nan 8.290 nan 0.000 0.478 15 P HA 0.299 nan 4.420 nan 0.000 0.266 15 P C 0.440 177.753 177.300 0.021 0.000 1.193 15 P CA 0.712 63.807 63.100 -0.009 0.000 0.770 15 P CB 0.283 31.966 31.700 -0.028 0.000 0.836 16 T N -0.125 114.437 114.554 0.015 0.000 2.882 16 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 16 T C -2.236 172.487 174.700 0.040 0.000 0.992 16 T CA -2.100 60.032 62.100 0.053 0.000 1.076 16 T CB 0.609 69.527 68.868 0.084 0.000 0.961 16 T HN 0.280 nan 8.240 nan 0.000 0.490 17 P HA 0.388 nan 4.420 nan 0.000 0.274 17 P C -0.703 176.647 177.300 0.084 0.000 1.231 17 P CA -0.572 62.566 63.100 0.062 0.000 0.790 17 P CB 0.810 32.549 31.700 0.064 0.000 0.951 18 I N 2.059 122.688 120.570 0.099 0.000 2.404 18 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 18 I C 0.515 176.757 176.117 0.208 0.000 0.992 18 I CA -0.470 60.918 61.300 0.147 0.000 1.149 18 I CB 1.379 39.475 38.000 0.161 0.000 1.315 18 I HN 0.233 nan 8.210 nan 0.000 0.446 19 Q N 7.466 127.403 119.800 0.228 0.000 2.377 19 Q HA 0.501 4.841 4.340 -0.000 0.000 0.271 19 Q C -2.556 173.580 176.000 0.226 0.000 1.077 19 Q CA -1.927 53.999 55.803 0.205 0.000 0.820 19 Q CB 2.558 31.375 28.738 0.132 0.000 1.347 19 Q HN 0.321 nan 8.270 nan 0.000 0.444 20 P HA 0.183 nan 4.420 nan 0.000 0.281 20 P C -0.721 176.524 177.300 -0.093 0.000 1.249 20 P CA -0.296 62.730 63.100 -0.123 0.000 0.810 20 P CB 0.991 32.584 31.700 -0.178 0.000 1.008 21 L N 1.719 122.848 121.223 -0.157 0.000 2.843 21 L HA 0.297 4.637 4.340 -0.000 0.000 0.234 21 L C 1.753 178.565 176.870 -0.097 0.000 1.264 21 L CA -0.469 54.321 54.840 -0.084 0.000 1.052 21 L CB 0.183 42.205 42.059 -0.062 0.000 1.372 21 L HN 0.367 nan 8.230 nan 0.000 0.466 22 A N 0.825 123.589 122.820 -0.094 0.000 1.908 22 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 22 A C 2.406 179.974 177.584 -0.026 0.000 1.181 22 A CA 1.422 53.417 52.037 -0.068 0.000 0.627 22 A CB -0.161 18.805 19.000 -0.058 0.000 0.818 22 A HN 0.570 nan 8.150 nan 0.000 0.445 23 R N -1.348 119.140 120.500 -0.020 0.000 2.062 23 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 23 R C 2.147 178.460 176.300 0.023 0.000 1.136 23 R CA 1.382 57.483 56.100 0.001 0.000 0.948 23 R CB -0.716 29.578 30.300 -0.010 0.000 0.845 23 R HN 0.481 nan 8.270 nan 0.000 0.430 24 L N 1.152 122.371 121.223 -0.008 0.000 2.046 24 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 24 L C 2.059 178.957 176.870 0.047 0.000 1.077 24 L CA 1.767 56.609 54.840 0.004 0.000 0.747 24 L CB -0.460 41.568 42.059 -0.052 0.000 0.896 24 L HN 0.012 nan 8.230 nan 0.000 0.432 25 S N -0.469 115.238 115.700 0.011 0.000 2.356 25 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 25 S C 1.971 176.591 174.600 0.033 0.000 1.032 25 S CA 1.690 59.899 58.200 0.015 0.000 1.005 25 S CB -0.350 62.853 63.200 0.004 0.000 0.867 25 S HN 0.480 nan 8.310 nan 0.000 0.449 26 K N 0.411 120.834 120.400 0.039 0.000 2.057 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 26 K C 2.128 178.748 176.600 0.034 0.000 1.050 26 K CA 1.552 57.859 56.287 0.033 0.000 0.935 26 K CB -0.250 32.269 32.500 0.030 0.000 0.715 26 K HN 0.436 nan 8.250 nan 0.000 0.439 27 H N 0.614 119.675 119.070 -0.014 0.000 2.353 27 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 27 H C 1.488 176.811 175.328 -0.010 0.000 1.103 27 H CA 1.991 58.031 56.048 -0.013 0.000 1.293 27 H CB -0.039 29.711 29.762 -0.019 0.000 1.372 27 H HN 0.164 nan 8.280 nan 0.000 0.501 28 L N -0.933 120.315 121.223 0.042 0.000 2.627 28 L HA 0.180 4.520 4.340 -0.000 0.000 0.233 28 L C 1.545 178.397 176.870 -0.030 0.000 1.144 28 L CA 0.612 55.454 54.840 0.004 0.000 0.892 28 L CB 0.220 42.316 42.059 0.063 0.000 1.039 28 L HN 0.705 nan 8.230 nan 0.000 0.442 29 G N -1.304 107.470 108.800 -0.043 0.000 2.260 29 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.179 29 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.179 29 G C 0.910 175.798 174.900 -0.019 0.000 1.002 29 G CA -0.259 44.820 45.100 -0.035 0.000 0.677 29 G HN 0.419 nan 8.290 nan 0.000 0.486 30 G N 0.023 108.818 108.800 -0.008 0.000 2.186 30 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.266 30 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.266 30 G C 1.143 176.024 174.900 -0.031 0.000 0.982 30 G CA 1.635 46.739 45.100 0.007 0.000 0.670 30 G HN 0.766 nan 8.290 nan 0.000 0.533 31 K N -0.699 119.665 120.400 -0.060 0.000 2.418 31 K HA 0.338 4.658 4.320 -0.000 0.000 0.195 31 K C 0.739 177.216 176.600 -0.204 0.000 1.035 31 K CA 0.521 56.752 56.287 -0.093 0.000 1.003 31 K CB 0.597 33.074 32.500 -0.038 0.000 0.793 31 K HN 0.403 nan 8.250 nan 0.000 0.494 32 V N 2.147 121.921 119.914 -0.233 0.000 2.686 32 V HA 0.157 4.277 4.120 -0.000 0.000 0.306 32 V C -0.904 175.012 176.094 -0.298 0.000 1.065 32 V CA -1.033 61.087 62.300 -0.301 0.000 0.894 32 V CB 2.052 33.805 31.823 -0.117 0.000 1.004 32 V HN 0.183 nan 8.190 nan 0.000 0.424 33 H N 5.287 124.367 119.070 0.017 0.000 2.761 33 H HA 0.482 5.038 4.556 -0.000 0.000 0.284 33 H C -0.346 175.026 175.328 0.073 0.000 1.105 33 H CA -0.223 55.833 56.048 0.012 0.000 1.352 33 H CB 0.725 30.542 29.762 0.092 0.000 1.423 33 H HN 0.408 nan 8.280 nan 0.000 0.464 34 L N 3.757 124.997 121.223 0.027 0.000 2.357 34 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 34 L C -0.511 176.342 176.870 -0.030 0.000 1.080 34 L CA -0.559 54.319 54.840 0.064 0.000 0.803 34 L CB 0.538 42.593 42.059 -0.007 0.000 1.174 34 L HN 0.427 nan 8.230 nan 0.000 0.443 35 Y N 0.313 120.679 120.300 0.110 0.000 2.615 35 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 35 Y C -0.200 175.762 175.900 0.105 0.000 1.089 35 Y CA -1.021 57.154 58.100 0.124 0.000 1.049 35 Y CB 2.101 40.664 38.460 0.173 0.000 1.296 35 Y HN 0.541 nan 8.280 nan 0.000 0.470 36 A N 1.664 124.658 122.820 0.290 0.000 2.393 36 A HA 0.727 5.047 4.320 -0.000 0.000 0.306 36 A C -1.382 176.339 177.584 0.229 0.000 1.050 36 A CA -0.963 51.250 52.037 0.293 0.000 0.724 36 A CB 1.525 20.708 19.000 0.305 0.000 1.248 36 A HN 0.645 nan 8.150 nan 0.000 0.424 37 K N 1.938 122.471 120.400 0.222 0.000 2.293 37 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 37 K C -0.475 176.268 176.600 0.239 0.000 1.010 37 K CA -0.707 55.691 56.287 0.184 0.000 0.875 37 K CB 0.599 33.203 32.500 0.174 0.000 1.106 37 K HN 0.590 nan 8.250 nan 0.000 0.450 38 R N 3.912 124.522 120.500 0.184 0.000 4.164 38 R HA 0.020 4.360 4.340 -0.000 0.000 0.195 38 R C 0.154 176.538 176.300 0.141 0.000 1.712 38 R CA -0.037 56.153 56.100 0.151 0.000 1.457 38 R CB -0.104 30.256 30.300 0.099 0.000 1.387 38 R HN 0.692 nan 8.270 nan 0.000 0.785 39 E N 1.179 121.497 120.200 0.196 0.000 2.204 39 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 39 E C 1.070 177.739 176.600 0.116 0.000 0.989 39 E CA 1.051 57.566 56.400 0.192 0.000 0.824 39 E CB 0.161 30.031 29.700 0.284 0.000 0.756 39 E HN 0.537 nan 8.360 nan 0.000 0.477 40 D N -0.244 120.180 120.400 0.039 0.000 2.351 40 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 40 D C 0.851 177.159 176.300 0.014 0.000 0.968 40 D CA 0.427 54.397 54.000 -0.051 0.000 0.899 40 D CB -0.356 40.198 40.800 -0.409 0.000 0.907 40 D HN 0.084 nan 8.370 nan 0.000 0.514 41 C N 1.763 121.097 119.300 0.057 0.000 2.742 41 C HA 0.210 4.670 4.460 -0.000 0.000 0.283 41 C C 1.629 176.739 174.990 0.200 0.000 1.451 41 C CA -0.623 58.474 59.018 0.132 0.000 1.785 41 C CB -1.227 26.579 27.740 0.110 0.000 2.664 41 C HN 0.372 nan 8.230 nan 0.000 0.544 42 N N 0.616 119.390 118.700 0.124 0.000 2.463 42 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 42 N C 0.246 175.668 175.510 -0.147 0.000 1.078 42 N CA 0.660 53.756 53.050 0.075 0.000 0.902 42 N CB 0.169 38.676 38.487 0.034 0.000 0.970 42 N HN 0.425 nan 8.380 nan 0.000 0.451 43 S N -2.543 113.021 115.700 -0.226 0.000 2.579 43 S HA 0.639 5.108 4.470 -0.000 0.000 0.272 43 S C 0.279 174.595 174.600 -0.474 0.000 1.141 43 S CA -0.424 57.380 58.200 -0.660 0.000 0.843 43 S CB 1.221 64.196 63.200 -0.375 0.000 1.122 43 S HN 0.190 nan 8.310 nan 0.000 0.468 44 G N 1.257 109.673 108.800 -0.640 0.000 3.088 44 G HA2 0.251 4.211 3.960 -0.000 0.000 0.217 44 G HA3 0.251 4.211 3.960 -0.000 0.000 0.217 44 G C 0.038 174.825 174.900 -0.188 0.000 1.159 44 G CA -0.123 44.916 45.100 -0.102 0.000 0.760 44 G HN 0.586 nan 8.290 nan 0.000 0.550 45 L N 1.542 122.611 121.223 -0.255 0.000 2.375 45 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 45 L C 1.083 177.855 176.870 -0.163 0.000 1.162 45 L CA -0.223 54.493 54.840 -0.207 0.000 0.991 45 L CB 0.487 42.411 42.059 -0.225 0.000 1.315 45 L HN 0.208 nan 8.230 nan 0.000 0.431 46 A N 2.917 125.594 122.820 -0.239 0.000 2.687 46 A HA -0.262 4.058 4.320 -0.000 0.000 0.299 46 A C 0.781 178.303 177.584 -0.103 0.000 1.497 46 A CA 1.080 52.947 52.037 -0.283 0.000 0.751 46 A CB -2.040 16.918 19.000 -0.070 0.000 1.048 46 A HN 0.849 nan 8.150 nan 0.000 0.464 47 F N -4.389 115.563 119.950 0.004 0.000 2.590 47 F HA -0.159 4.368 4.527 -0.000 0.000 0.471 47 F C 2.174 177.971 175.800 -0.004 0.000 0.551 47 F CA 1.670 59.677 58.000 0.012 0.000 1.228 47 F CB -1.754 37.258 39.000 0.019 0.000 1.862 47 F HN 2.317 nan 8.300 nan 0.000 0.271 48 G N -0.142 108.722 108.800 0.106 0.000 2.594 48 G HA2 0.331 4.291 3.960 -0.000 0.000 0.297 48 G HA3 0.331 4.291 3.960 -0.000 0.000 0.297 48 G C 1.063 176.012 174.900 0.082 0.000 1.273 48 G CA 1.160 46.288 45.100 0.046 0.000 0.974 48 G HN 2.277 nan 8.290 nan 0.000 0.552 49 G N -2.063 106.778 108.800 0.069 0.000 2.353 49 G HA2 0.429 4.389 3.960 -0.000 0.000 0.424 49 G HA3 0.429 4.389 3.960 -0.000 0.000 0.424 49 G C 0.639 175.610 174.900 0.117 0.000 1.320 49 G CA 0.658 45.811 45.100 0.090 0.000 0.995 49 G HN 2.118 nan 8.290 nan 0.000 0.580 50 N N 0.259 119.052 118.700 0.155 0.000 2.091 50 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 50 N C 1.677 177.335 175.510 0.245 0.000 1.021 50 N CA 2.086 55.313 53.050 0.295 0.000 0.862 50 N CB -0.340 38.231 38.487 0.140 0.000 1.018 50 N HN 0.504 nan 8.380 nan 0.000 0.429 51 K N 0.275 120.738 120.400 0.105 0.000 2.103 51 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 51 K C 2.032 178.682 176.600 0.085 0.000 1.048 51 K CA 1.460 57.794 56.287 0.079 0.000 0.930 51 K CB -1.016 31.503 32.500 0.031 0.000 0.716 51 K HN 0.407 nan 8.250 nan 0.000 0.444 52 T N 0.940 115.533 114.554 0.065 0.000 2.821 52 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 52 T C 1.942 176.661 174.700 0.032 0.000 1.046 52 T CA 1.103 63.218 62.100 0.026 0.000 1.139 52 T CB -0.044 68.815 68.868 -0.015 0.000 0.871 52 T HN 0.299 nan 8.240 nan 0.000 0.454 53 R N 1.154 121.691 120.500 0.061 0.000 2.092 53 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 53 R C 2.220 178.574 176.300 0.091 0.000 1.119 53 R CA 1.233 57.340 56.100 0.012 0.000 0.970 53 R CB -0.017 30.196 30.300 -0.145 0.000 0.864 53 R HN 0.320 nan 8.270 nan 0.000 0.440 54 K N 0.315 120.819 120.400 0.174 0.000 2.025 54 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 54 K C 2.093 178.777 176.600 0.139 0.000 1.049 54 K CA 1.337 57.738 56.287 0.189 0.000 0.933 54 K CB -0.145 32.455 32.500 0.165 0.000 0.714 54 K HN 0.196 nan 8.250 nan 0.000 0.438 55 L N 1.315 122.587 121.223 0.081 0.000 2.265 55 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 55 L C 2.066 178.947 176.870 0.018 0.000 1.117 55 L CA 1.050 55.914 54.840 0.039 0.000 0.782 55 L CB -0.395 41.672 42.059 0.013 0.000 0.914 55 L HN 0.235 nan 8.230 nan 0.000 0.441 56 E N -0.491 119.713 120.200 0.006 0.000 2.160 56 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 56 E C 1.638 178.142 176.600 -0.161 0.000 0.991 56 E CA 1.415 57.766 56.400 -0.083 0.000 0.810 56 E CB -0.107 29.479 29.700 -0.189 0.000 0.742 56 E HN 0.551 nan 8.360 nan 0.000 0.466 57 Y N -0.619 119.697 120.300 0.027 0.000 2.511 57 Y HA 0.023 4.573 4.550 -0.000 0.000 0.279 57 Y C 1.613 177.529 175.900 0.027 0.000 1.157 57 Y CA 0.187 58.307 58.100 0.034 0.000 1.300 57 Y CB 0.395 38.855 38.460 -0.001 0.000 1.052 57 Y HN -0.008 nan 8.280 nan 0.000 0.529 58 L N -1.242 120.037 121.223 0.093 0.000 2.357 58 L HA -0.004 4.335 4.340 -0.000 0.000 0.211 58 L C 1.912 178.704 176.870 -0.131 0.000 1.075 58 L CA 0.543 55.402 54.840 0.032 0.000 0.830 58 L CB -0.280 41.777 42.059 -0.003 0.000 0.996 58 L HN 0.104 nan 8.230 nan 0.000 0.467 59 I N 0.498 120.976 120.570 -0.154 0.000 2.286 59 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 59 I C -0.239 175.747 176.117 -0.218 0.000 1.115 59 I CA 1.411 62.541 61.300 -0.284 0.000 1.392 59 I CB -2.286 35.518 38.000 -0.326 0.000 1.065 59 I HN 0.168 nan 8.210 nan 0.000 0.418 60 P HA -0.196 nan 4.420 nan 0.000 0.215 60 P C 1.722 179.009 177.300 -0.022 0.000 1.153 60 P CA 1.472 64.585 63.100 0.021 0.000 0.853 60 P CB 0.011 31.766 31.700 0.092 0.000 0.788 61 E N -0.327 119.865 120.200 -0.013 0.000 2.077 61 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 61 E C 1.935 178.463 176.600 -0.120 0.000 0.989 61 E CA 1.197 57.613 56.400 0.028 0.000 0.800 61 E CB -0.555 29.264 29.700 0.199 0.000 0.746 61 E HN 0.050 nan 8.360 nan 0.000 0.452 62 A N 0.899 123.403 122.820 -0.527 0.000 1.933 62 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 62 A C 2.165 179.594 177.584 -0.259 0.000 1.175 62 A CA 1.189 52.801 52.037 -0.707 0.000 0.628 62 A CB -0.553 17.750 19.000 -1.161 0.000 0.814 62 A HN 0.308 nan 8.150 nan 0.000 0.444 63 L N -1.054 120.045 121.223 -0.208 0.000 2.044 63 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 63 L C 3.110 179.953 176.870 -0.044 0.000 1.075 63 L CA 0.918 55.691 54.840 -0.112 0.000 0.747 63 L CB -0.624 41.378 42.059 -0.095 0.000 0.903 63 L HN 0.402 nan 8.230 nan 0.000 0.435 64 A N -0.262 122.546 122.820 -0.020 0.000 1.948 64 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 64 A C 2.146 179.744 177.584 0.025 0.000 1.177 64 A CA 1.672 53.718 52.037 0.015 0.000 0.636 64 A CB -0.534 18.488 19.000 0.037 0.000 0.815 64 A HN 0.517 nan 8.150 nan 0.000 0.449 65 Q N -1.601 118.220 119.800 0.035 0.000 2.515 65 Q HA 0.196 4.536 4.340 -0.000 0.000 0.212 65 Q C 1.118 177.141 176.000 0.040 0.000 0.970 65 Q CA 0.353 56.192 55.803 0.060 0.000 0.941 65 Q CB -0.136 28.675 28.738 0.121 0.000 0.998 65 Q HN 0.922 nan 8.270 nan 0.000 0.518 66 G N 0.636 109.444 108.800 0.013 0.000 2.160 66 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 66 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 66 G C 0.152 175.057 174.900 0.007 0.000 1.008 66 G CA -0.024 45.079 45.100 0.005 0.000 0.724 66 G HN 0.397 nan 8.290 nan 0.000 0.514 67 C N 0.910 120.218 119.300 0.012 0.000 2.676 67 C HA 0.460 4.920 4.460 -0.000 0.000 0.416 67 C C 1.495 176.484 174.990 -0.003 0.000 1.299 67 C CA 0.436 59.472 59.018 0.030 0.000 2.048 67 C CB 1.018 28.809 27.740 0.086 0.000 2.713 67 C HN 0.662 nan 8.230 nan 0.000 0.624 68 D N -0.326 120.077 120.400 0.005 0.000 2.469 68 D HA 0.045 4.685 4.640 -0.000 0.000 0.213 68 D C -0.197 176.100 176.300 -0.005 0.000 1.135 68 D CA 0.171 54.165 54.000 -0.010 0.000 0.834 68 D CB 0.283 41.077 40.800 -0.009 0.000 1.009 68 D HN 0.537 nan 8.370 nan 0.000 0.507 69 T N 1.033 115.596 114.554 0.015 0.000 2.971 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.304 69 T C -0.414 174.320 174.700 0.058 0.000 1.038 69 T CA -0.621 61.492 62.100 0.021 0.000 1.007 69 T CB 2.064 70.937 68.868 0.010 0.000 1.055 69 T HN 0.014 nan 8.240 nan 0.000 0.451 70 L N 3.109 124.366 121.223 0.057 0.000 2.275 70 L HA 0.675 5.015 4.340 -0.000 0.000 0.288 70 L C -0.519 176.410 176.870 0.098 0.000 1.046 70 L CA -0.964 53.941 54.840 0.109 0.000 0.805 70 L CB 1.282 43.392 42.059 0.085 0.000 1.193 70 L HN 0.336 nan 8.230 nan 0.000 0.426 71 V N 2.620 122.607 119.914 0.121 0.000 2.448 71 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 71 V C -0.068 176.194 176.094 0.280 0.000 1.025 71 V CA -0.198 62.162 62.300 0.099 0.000 0.859 71 V CB 1.776 33.552 31.823 -0.078 0.000 0.988 71 V HN 0.868 nan 8.190 nan 0.000 0.431 72 S N 3.788 119.685 115.700 0.327 0.000 2.840 72 S HA 0.855 5.325 4.470 -0.000 0.000 0.307 72 S C -1.410 173.413 174.600 0.370 0.000 1.180 72 S CA -0.518 57.921 58.200 0.399 0.000 0.846 72 S CB 1.796 65.113 63.200 0.195 0.000 1.233 72 S HN 0.733 nan 8.310 nan 0.000 0.548 73 I N -0.217 120.436 120.570 0.139 0.000 2.918 73 I HA 0.737 4.907 4.170 -0.000 0.000 0.301 73 I C -0.789 175.265 176.117 -0.105 0.000 1.312 73 I CA -0.097 61.225 61.300 0.037 0.000 1.007 73 I CB 1.851 39.862 38.000 0.019 0.000 1.281 73 I HN 0.918 nan 8.210 nan 0.000 0.440 74 G N 3.071 111.635 108.800 -0.393 0.000 2.356 74 G HA2 0.489 4.448 3.960 -0.000 0.000 0.294 74 G HA3 0.489 4.448 3.960 -0.000 0.000 0.294 74 G C -0.871 173.340 174.900 -1.148 0.000 1.423 74 G CA -0.187 44.468 45.100 -0.742 0.000 0.806 74 G HN 0.942 nan 8.290 nan 0.000 0.527 75 G N -0.925 107.255 108.800 -1.034 0.000 2.651 75 G HA2 0.439 4.399 3.960 -0.000 0.000 0.260 75 G HA3 0.439 4.399 3.960 -0.000 0.000 0.260 75 G C 1.287 176.041 174.900 -0.242 0.000 1.216 75 G CA -0.309 44.435 45.100 -0.594 0.000 0.913 75 G HN 0.500 nan 8.290 nan 0.000 0.535 76 I N -0.470 120.042 120.570 -0.098 0.000 2.194 76 I HA -0.133 4.036 4.170 -0.000 0.000 0.246 76 I C 2.142 178.119 176.117 -0.233 0.000 1.093 76 I CA 1.374 62.589 61.300 -0.143 0.000 1.355 76 I CB -0.793 37.145 38.000 -0.103 0.000 1.046 76 I HN 0.332 nan 8.210 nan 0.000 0.413 77 Q N 0.654 120.326 119.800 -0.214 0.000 2.211 77 Q HA 0.155 4.494 4.340 -0.000 0.000 0.231 77 Q C 0.508 176.538 176.000 0.050 0.000 0.865 77 Q CA -0.132 55.583 55.803 -0.147 0.000 0.997 77 Q CB 0.238 28.864 28.738 -0.186 0.000 1.101 77 Q HN 0.338 nan 8.270 nan 0.000 0.468 78 S N 0.971 116.698 115.700 0.045 0.000 2.546 78 S HA 0.030 4.500 4.470 -0.000 0.000 0.290 78 S C 1.118 175.773 174.600 0.091 0.000 1.290 78 S CA -0.107 58.158 58.200 0.108 0.000 1.069 78 S CB 0.472 63.675 63.200 0.005 0.000 0.846 78 S HN 0.283 nan 8.310 nan 0.000 0.495 79 N N 3.302 122.075 118.700 0.122 0.000 2.290 79 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 79 N C 1.755 177.295 175.510 0.051 0.000 1.016 79 N CA 1.071 54.170 53.050 0.082 0.000 0.871 79 N CB -0.505 38.019 38.487 0.060 0.000 0.987 79 N HN 0.852 nan 8.380 nan 0.000 0.431 80 Q N 1.432 121.255 119.800 0.040 0.000 2.045 80 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 80 Q C 1.876 177.898 176.000 0.036 0.000 0.991 80 Q CA 2.942 58.764 55.803 0.032 0.000 0.851 80 Q CB -0.644 28.116 28.738 0.035 0.000 0.911 80 Q HN 0.448 nan 8.270 nan 0.000 0.418 81 T N -1.617 112.954 114.554 0.029 0.000 2.867 81 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 81 T C 1.848 176.565 174.700 0.029 0.000 1.057 81 T CA 1.128 63.243 62.100 0.026 0.000 1.136 81 T CB -0.359 68.510 68.868 0.000 0.000 0.874 81 T HN 0.292 nan 8.240 nan 0.000 0.466 82 R N 1.307 121.827 120.500 0.034 0.000 2.090 82 R HA -0.007 4.332 4.340 -0.000 0.000 0.228 82 R C 2.356 178.679 176.300 0.039 0.000 1.110 82 R CA 1.368 57.492 56.100 0.041 0.000 0.973 82 R CB -0.376 29.961 30.300 0.061 0.000 0.869 82 R HN 0.587 nan 8.270 nan 0.000 0.440 83 Q N -0.122 119.702 119.800 0.040 0.000 2.119 83 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 83 Q C 2.167 178.177 176.000 0.017 0.000 0.972 83 Q CA 1.431 57.249 55.803 0.026 0.000 0.847 83 Q CB 0.093 28.848 28.738 0.029 0.000 0.903 83 Q HN 0.130 nan 8.270 nan 0.000 0.433 84 V N 0.956 120.887 119.914 0.029 0.000 2.407 84 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 84 V C 2.229 178.338 176.094 0.026 0.000 1.055 84 V CA 1.778 64.098 62.300 0.033 0.000 1.049 84 V CB -0.849 31.008 31.823 0.057 0.000 0.662 84 V HN 0.393 nan 8.190 nan 0.000 0.455 85 A N -0.099 122.736 122.820 0.026 0.000 1.933 85 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 85 A C 2.384 179.976 177.584 0.014 0.000 1.175 85 A CA 1.973 54.023 52.037 0.021 0.000 0.628 85 A CB -0.625 18.387 19.000 0.021 0.000 0.814 85 A HN 0.560 nan 8.150 nan 0.000 0.444 86 A N -0.748 122.077 122.820 0.007 0.000 1.929 86 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 86 A C 2.172 179.761 177.584 0.008 0.000 1.176 86 A CA 1.537 53.572 52.037 -0.004 0.000 0.628 86 A CB -0.668 18.314 19.000 -0.030 0.000 0.816 86 A HN 0.339 nan 8.150 nan 0.000 0.444 87 V N -0.168 119.746 119.914 -0.001 0.000 2.379 87 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 87 V C 3.024 179.129 176.094 0.018 0.000 1.044 87 V CA 1.691 63.994 62.300 0.006 0.000 1.036 87 V CB -1.122 30.685 31.823 -0.027 0.000 0.664 87 V HN 0.594 nan 8.190 nan 0.000 0.453 88 A N 0.323 123.145 122.820 0.003 0.000 1.865 88 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 88 A C 2.479 180.061 177.584 -0.002 0.000 1.191 88 A CA 2.306 54.337 52.037 -0.010 0.000 0.623 88 A CB -1.027 17.974 19.000 0.001 0.000 0.826 88 A HN 0.561 nan 8.150 nan 0.000 0.444 89 A N -0.792 122.038 122.820 0.017 0.000 1.873 89 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 89 A C 2.069 179.671 177.584 0.030 0.000 1.193 89 A CA 2.509 54.558 52.037 0.019 0.000 0.629 89 A CB -1.144 17.871 19.000 0.026 0.000 0.826 89 A HN 0.816 nan 8.150 nan 0.000 0.447 90 H N -0.317 118.729 119.070 -0.039 0.000 2.352 90 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 90 H C 1.624 176.930 175.328 -0.038 0.000 1.097 90 H CA 1.981 58.009 56.048 -0.033 0.000 1.311 90 H CB -0.238 29.503 29.762 -0.034 0.000 1.377 90 H HN 0.376 nan 8.280 nan 0.000 0.504 91 L N -1.116 120.058 121.223 -0.082 0.000 2.478 91 L HA 0.104 4.444 4.340 -0.000 0.000 0.223 91 L C 1.680 178.469 176.870 -0.135 0.000 1.140 91 L CA 0.665 55.404 54.840 -0.167 0.000 0.842 91 L CB 0.015 41.961 42.059 -0.187 0.000 0.953 91 L HN 0.690 nan 8.230 nan 0.000 0.452 92 G N -0.177 108.566 108.800 -0.095 0.000 2.132 92 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 92 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 92 G C 0.166 175.034 174.900 -0.054 0.000 0.989 92 G CA -0.102 44.956 45.100 -0.070 0.000 0.676 92 G HN 0.211 nan 8.290 nan 0.000 0.522 93 M N -0.005 119.564 119.600 -0.052 0.000 2.478 93 M HA 0.465 4.945 4.480 -0.000 0.000 0.327 93 M C 0.796 177.084 176.300 -0.020 0.000 1.187 93 M CA -0.623 54.654 55.300 -0.039 0.000 1.022 93 M CB 1.449 34.020 32.600 -0.049 0.000 1.629 93 M HN 0.041 nan 8.290 nan 0.000 0.461 94 K N 0.303 120.696 120.400 -0.012 0.000 2.149 94 K HA 0.412 4.732 4.320 -0.000 0.000 0.245 94 K C -0.803 175.799 176.600 0.004 0.000 1.024 94 K CA -0.378 55.907 56.287 -0.004 0.000 0.899 94 K CB 0.970 33.467 32.500 -0.005 0.000 1.038 94 K HN 0.680 nan 8.250 nan 0.000 0.496 95 C N 1.310 120.615 119.300 0.009 0.000 2.752 95 C HA 0.445 4.905 4.460 -0.000 0.000 0.360 95 C C -1.396 173.606 174.990 0.020 0.000 1.081 95 C CA -0.571 58.459 59.018 0.020 0.000 1.272 95 C CB 0.594 28.347 27.740 0.022 0.000 1.754 95 C HN 0.467 nan 8.230 nan 0.000 0.483 96 V N 7.039 126.969 119.914 0.026 0.000 2.448 96 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 96 V C -0.417 175.709 176.094 0.053 0.000 1.025 96 V CA -0.370 61.943 62.300 0.023 0.000 0.859 96 V CB 1.645 33.466 31.823 -0.002 0.000 0.988 96 V HN 0.766 nan 8.190 nan 0.000 0.431 97 L N 5.117 126.370 121.223 0.050 0.000 2.376 97 L HA 0.587 4.926 4.340 -0.000 0.000 0.275 97 L C -0.680 176.226 176.870 0.060 0.000 0.987 97 L CA -0.810 54.069 54.840 0.066 0.000 0.828 97 L CB 2.201 44.281 42.059 0.035 0.000 1.249 97 L HN 0.339 nan 8.230 nan 0.000 0.409 98 V N 3.674 123.651 119.914 0.105 0.000 2.334 98 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 98 V C -0.081 176.003 176.094 -0.016 0.000 1.040 98 V CA -0.548 61.806 62.300 0.091 0.000 0.866 98 V CB 1.024 32.980 31.823 0.221 0.000 1.019 98 V HN 0.675 nan 8.190 nan 0.000 0.468 99 Q N 4.748 124.512 119.800 -0.060 0.000 2.307 99 Q HA 0.577 4.917 4.340 -0.000 0.000 0.262 99 Q C -0.732 175.172 176.000 -0.160 0.000 0.961 99 Q CA -0.386 55.317 55.803 -0.168 0.000 0.882 99 Q CB 2.713 31.380 28.738 -0.119 0.000 1.264 99 Q HN 0.717 nan 8.270 nan 0.000 0.446 100 E N 1.603 121.605 120.200 -0.330 0.000 2.277 100 E HA 0.274 4.624 4.350 -0.000 0.000 0.266 100 E C -0.692 175.812 176.600 -0.160 0.000 0.901 100 E CA -0.984 55.314 56.400 -0.171 0.000 0.782 100 E CB 1.449 31.127 29.700 -0.036 0.000 1.228 100 E HN 0.285 nan 8.360 nan 0.000 0.424 101 N N 1.774 120.522 118.700 0.080 0.000 2.402 101 N HA 0.020 4.760 4.740 -0.000 0.000 0.252 101 N C -0.572 175.157 175.510 0.365 0.000 1.118 101 N CA -0.091 53.072 53.050 0.189 0.000 0.945 101 N CB 0.209 38.809 38.487 0.189 0.000 1.147 101 N HN 0.534 nan 8.380 nan 0.000 0.495 102 W N 3.195 124.626 121.300 0.219 0.000 3.353 102 W HA 0.242 4.902 4.660 -0.000 0.000 0.304 102 W C -0.269 176.423 176.519 0.289 0.000 1.273 102 W CA -0.190 57.287 57.345 0.220 0.000 1.773 102 W CB -0.238 29.355 29.460 0.223 0.000 1.095 102 W HN 0.135 nan 8.180 nan 0.000 0.676 103 V N 1.306 121.489 119.914 0.449 0.000 2.735 103 V HA 0.278 4.398 4.120 -0.000 0.000 0.310 103 V C 0.151 176.360 176.094 0.192 0.000 1.061 103 V CA -1.173 61.307 62.300 0.300 0.000 0.913 103 V CB 1.963 33.915 31.823 0.215 0.000 1.005 103 V HN -0.165 nan 8.190 nan 0.000 0.428 104 N N 3.382 122.169 118.700 0.145 0.000 2.895 104 N HA 0.265 5.005 4.740 -0.000 0.000 0.277 104 N C -1.185 174.395 175.510 0.117 0.000 1.185 104 N CA 0.265 53.374 53.050 0.099 0.000 1.106 104 N CB 0.014 38.547 38.487 0.076 0.000 1.422 104 N HN 0.741 nan 8.380 nan 0.000 0.521 105 Y N -0.285 119.933 120.300 -0.138 0.000 2.581 105 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 105 Y C -0.611 175.085 175.900 -0.340 0.000 1.108 105 Y CA -1.150 56.787 58.100 -0.272 0.000 1.033 105 Y CB 1.361 39.570 38.460 -0.417 0.000 1.318 105 Y HN 0.196 nan 8.280 nan 0.000 0.459 106 S N 2.004 117.174 115.700 -0.883 0.000 2.801 106 S HA 0.128 4.598 4.470 -0.000 0.000 0.236 106 S C -0.971 173.264 174.600 -0.608 0.000 0.852 106 S CA -0.726 57.126 58.200 -0.580 0.000 1.089 106 S CB -0.215 62.800 63.200 -0.308 0.000 1.376 106 S HN 0.731 nan 8.310 nan 0.000 0.470 107 D N 1.611 121.456 120.400 -0.924 0.000 2.472 107 D HA 0.214 4.854 4.640 -0.000 0.000 0.237 107 D C 1.532 177.719 176.300 -0.188 0.000 1.141 107 D CA 0.608 54.301 54.000 -0.511 0.000 0.875 107 D CB 1.445 42.007 40.800 -0.396 0.000 1.192 107 D HN 0.349 nan 8.370 nan 0.000 0.450 108 A N 3.193 125.939 122.820 -0.123 0.000 1.958 108 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 108 A C 1.828 179.416 177.584 0.006 0.000 1.178 108 A CA 2.205 54.210 52.037 -0.053 0.000 0.642 108 A CB -0.451 18.525 19.000 -0.041 0.000 0.816 108 A HN 0.661 nan 8.150 nan 0.000 0.453 109 V N -5.040 114.899 119.914 0.043 0.000 3.085 109 V HA 0.286 4.406 4.120 -0.000 0.000 0.345 109 V C 1.391 177.551 176.094 0.111 0.000 1.397 109 V CA -0.058 62.282 62.300 0.066 0.000 1.165 109 V CB -1.203 30.656 31.823 0.061 0.000 1.153 109 V HN 0.352 nan 8.190 nan 0.000 0.495 110 Y N 3.766 124.049 120.300 -0.028 0.000 2.151 110 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 110 Y C 2.016 177.922 175.900 0.009 0.000 1.166 110 Y CA 2.392 60.488 58.100 -0.006 0.000 1.163 110 Y CB 0.084 38.540 38.460 -0.006 0.000 0.974 110 Y HN 0.675 nan 8.280 nan 0.000 0.511 111 D N -1.454 118.983 120.400 0.063 0.000 2.358 111 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 111 D C 1.043 177.333 176.300 -0.018 0.000 1.123 111 D CA 0.154 54.143 54.000 -0.019 0.000 0.833 111 D CB -0.316 40.500 40.800 0.027 0.000 0.946 111 D HN 0.359 nan 8.370 nan 0.000 0.505 112 R N -0.312 120.183 120.500 -0.007 0.000 2.541 112 R HA 0.218 4.557 4.340 -0.000 0.000 0.332 112 R C 0.276 176.581 176.300 0.009 0.000 0.951 112 R CA -0.020 56.082 56.100 0.004 0.000 1.136 112 R CB 1.618 31.928 30.300 0.018 0.000 1.449 112 R HN 0.172 nan 8.270 nan 0.000 0.531 113 V N -3.963 115.952 119.914 0.001 0.000 3.145 113 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 113 V C 0.885 176.982 176.094 0.004 0.000 1.238 113 V CA -0.176 62.135 62.300 0.018 0.000 1.066 113 V CB 0.883 32.730 31.823 0.040 0.000 1.144 113 V HN 0.285 nan 8.190 nan 0.000 0.465 114 G N 1.011 109.828 108.800 0.028 0.000 2.634 114 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.309 114 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.309 114 G C 0.704 175.625 174.900 0.035 0.000 1.265 114 G CA 1.041 46.159 45.100 0.030 0.000 0.998 114 G HN 1.069 nan 8.290 nan 0.000 0.551 115 N N 0.097 118.810 118.700 0.021 0.000 2.069 115 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 115 N C 2.402 177.920 175.510 0.013 0.000 1.031 115 N CA 1.641 54.711 53.050 0.034 0.000 0.852 115 N CB -0.282 38.226 38.487 0.034 0.000 1.018 115 N HN 0.562 nan 8.380 nan 0.000 0.423 116 I N 1.285 121.837 120.570 -0.030 0.000 2.394 116 I HA -0.274 3.895 4.170 -0.000 0.000 0.251 116 I C 2.557 178.670 176.117 -0.008 0.000 1.136 116 I CA 1.016 62.297 61.300 -0.032 0.000 1.425 116 I CB -0.024 37.932 38.000 -0.073 0.000 1.079 116 I HN 0.205 nan 8.210 nan 0.000 0.425 117 Q N 0.560 120.361 119.800 0.001 0.000 2.050 117 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 117 Q C 2.305 178.323 176.000 0.030 0.000 0.980 117 Q CA 1.989 57.803 55.803 0.017 0.000 0.840 117 Q CB -0.114 28.640 28.738 0.028 0.000 0.898 117 Q HN 0.502 nan 8.270 nan 0.000 0.424 118 M N -0.117 119.511 119.600 0.046 0.000 2.117 118 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 118 M C 2.341 178.661 176.300 0.033 0.000 1.065 118 M CA 1.518 56.850 55.300 0.054 0.000 1.114 118 M CB -0.033 32.622 32.600 0.091 0.000 1.361 118 M HN 0.167 nan 8.290 nan 0.000 0.408 119 S N 0.023 115.739 115.700 0.026 0.000 2.370 119 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 119 S C 1.827 176.435 174.600 0.013 0.000 1.033 119 S CA 1.165 59.375 58.200 0.018 0.000 1.011 119 S CB -0.317 62.889 63.200 0.011 0.000 0.852 119 S HN 0.441 nan 8.310 nan 0.000 0.457 120 R N 0.471 120.978 120.500 0.011 0.000 2.075 120 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 120 R C 2.202 178.509 176.300 0.011 0.000 1.126 120 R CA 1.150 57.256 56.100 0.010 0.000 0.963 120 R CB -0.458 29.847 30.300 0.008 0.000 0.858 120 R HN 0.402 nan 8.270 nan 0.000 0.435 121 I N 1.002 121.580 120.570 0.014 0.000 2.394 121 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 121 I C 1.829 177.952 176.117 0.010 0.000 1.136 121 I CA 1.126 62.434 61.300 0.013 0.000 1.425 121 I CB -0.135 37.875 38.000 0.017 0.000 1.079 121 I HN 0.123 nan 8.210 nan 0.000 0.425 122 L N 0.612 121.841 121.223 0.010 0.000 2.622 122 L HA 0.038 4.378 4.340 -0.000 0.000 0.233 122 L C 1.586 178.461 176.870 0.007 0.000 1.156 122 L CA 0.746 55.591 54.840 0.007 0.000 0.866 122 L CB -0.524 41.540 42.059 0.008 0.000 0.980 122 L HN 0.524 nan 8.230 nan 0.000 0.448 123 G N -0.719 108.085 108.800 0.007 0.000 2.175 123 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 123 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 123 G C 0.403 175.307 174.900 0.007 0.000 0.982 123 G CA -0.064 45.040 45.100 0.006 0.000 0.641 123 G HN 0.511 nan 8.290 nan 0.000 0.527 124 A N -0.014 122.811 122.820 0.009 0.000 2.386 124 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 124 A C 0.289 177.879 177.584 0.009 0.000 1.082 124 A CA 0.695 52.739 52.037 0.011 0.000 0.789 124 A CB 0.443 19.452 19.000 0.015 0.000 1.025 124 A HN 0.622 nan 8.150 nan 0.000 0.490 125 D N 1.614 122.020 120.400 0.010 0.000 2.428 125 D HA 0.360 5.000 4.640 -0.000 0.000 0.221 125 D C -0.789 175.518 176.300 0.010 0.000 1.123 125 D CA -0.069 53.935 54.000 0.008 0.000 0.869 125 D CB 0.515 41.318 40.800 0.005 0.000 1.032 125 D HN 0.109 nan 8.370 nan 0.000 0.506 126 V N 6.021 125.940 119.914 0.008 0.000 2.353 126 V HA 0.305 4.425 4.120 -0.000 0.000 0.264 126 V C 0.656 176.753 176.094 0.005 0.000 1.049 126 V CA -0.481 61.822 62.300 0.005 0.000 0.896 126 V CB 0.436 32.259 31.823 -0.001 0.000 1.025 126 V HN 0.388 nan 8.190 nan 0.000 0.475 127 R N 5.396 125.902 120.500 0.010 0.000 2.215 127 R HA 0.531 4.871 4.340 -0.000 0.000 0.337 127 R C -1.037 175.269 176.300 0.011 0.000 1.010 127 R CA -0.542 55.566 56.100 0.014 0.000 0.871 127 R CB 1.017 31.330 30.300 0.022 0.000 1.134 127 R HN 0.574 nan 8.270 nan 0.000 0.477 128 L N 4.195 125.424 121.223 0.009 0.000 2.290 128 L HA 0.254 4.594 4.340 -0.000 0.000 0.284 128 L C 0.805 177.689 176.870 0.023 0.000 1.078 128 L CA -0.659 54.186 54.840 0.009 0.000 0.815 128 L CB 1.010 43.075 42.059 0.011 0.000 1.162 128 L HN 0.357 nan 8.230 nan 0.000 0.435 140 S N 4.062 119.845 115.700 0.139 0.000 2.435 140 S HA -0.232 4.238 4.470 -0.000 0.000 0.250 140 S C 1.501 176.236 174.600 0.225 0.000 1.065 140 S CA 2.177 60.479 58.200 0.170 0.000 1.243 140 S CB -0.431 62.890 63.200 0.201 0.000 1.158 140 S HN 0.649 nan 8.310 nan 0.000 0.430 141 W N 1.302 122.635 121.300 0.056 0.000 2.311 141 W HA -0.244 4.416 4.660 -0.000 0.000 0.326 141 W C 2.434 178.971 176.519 0.031 0.000 1.239 141 W CA 2.141 59.515 57.345 0.048 0.000 1.258 141 W CB -0.736 28.758 29.460 0.057 0.000 1.165 141 W HN 0.477 nan 8.180 nan 0.000 0.466 142 E N 0.995 121.205 120.200 0.016 0.000 2.085 142 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 142 E C 1.541 178.060 176.600 -0.135 0.000 0.994 142 E CA 2.282 58.597 56.400 -0.141 0.000 0.801 142 E CB -0.688 29.007 29.700 -0.008 0.000 0.743 142 E HN 0.160 nan 8.360 nan 0.000 0.453 143 D N -0.335 120.036 120.400 -0.048 0.000 2.133 143 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 143 D C 1.723 177.975 176.300 -0.080 0.000 0.997 143 D CA 1.705 55.680 54.000 -0.042 0.000 0.840 143 D CB -0.524 40.277 40.800 0.001 0.000 0.947 143 D HN 0.317 nan 8.370 nan 0.000 0.452 144 A N 0.428 123.184 122.820 -0.107 0.000 1.858 144 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 144 A C 2.381 179.844 177.584 -0.202 0.000 1.190 144 A CA 1.078 53.036 52.037 -0.133 0.000 0.617 144 A CB -0.893 18.032 19.000 -0.124 0.000 0.827 144 A HN 0.218 nan 8.150 nan 0.000 0.443 145 L N -0.716 120.299 121.223 -0.347 0.000 2.012 145 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 145 L C 3.203 179.963 176.870 -0.183 0.000 1.073 145 L CA 2.032 56.676 54.840 -0.326 0.000 0.748 145 L CB -1.074 40.708 42.059 -0.461 0.000 0.891 145 L HN 0.628 nan 8.230 nan 0.000 0.431 146 E N 0.429 120.537 120.200 -0.152 0.000 2.058 146 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 146 E C 2.247 178.805 176.600 -0.071 0.000 0.997 146 E CA 1.811 58.156 56.400 -0.093 0.000 0.801 146 E CB -1.105 28.553 29.700 -0.071 0.000 0.746 146 E HN 0.677 nan 8.360 nan 0.000 0.450 147 S N 0.193 115.852 115.700 -0.069 0.000 2.387 147 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 147 S C 2.242 176.814 174.600 -0.046 0.000 1.035 147 S CA 1.778 59.949 58.200 -0.049 0.000 1.014 147 S CB -0.710 62.465 63.200 -0.043 0.000 0.836 147 S HN 0.458 nan 8.310 nan 0.000 0.466 148 V N 2.758 122.637 119.914 -0.059 0.000 2.307 148 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 148 V C 2.976 179.048 176.094 -0.037 0.000 1.045 148 V CA 2.091 64.363 62.300 -0.047 0.000 1.024 148 V CB -0.890 30.899 31.823 -0.056 0.000 0.651 148 V HN 0.496 nan 8.190 nan 0.000 0.449 149 R N 0.911 121.385 120.500 -0.043 0.000 2.082 149 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 149 R C 2.430 178.716 176.300 -0.025 0.000 1.136 149 R CA 1.630 57.711 56.100 -0.032 0.000 0.935 149 R CB -0.947 29.331 30.300 -0.036 0.000 0.842 149 R HN 0.496 nan 8.270 nan 0.000 0.430 150 A N 1.154 123.958 122.820 -0.027 0.000 2.139 150 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 150 A C 2.081 179.655 177.584 -0.017 0.000 1.159 150 A CA 1.722 53.746 52.037 -0.021 0.000 0.662 150 A CB -0.387 18.600 19.000 -0.022 0.000 0.796 150 A HN 0.456 nan 8.150 nan 0.000 0.463 151 A N -2.448 120.361 122.820 -0.018 0.000 2.348 151 A HA 0.465 4.785 4.320 -0.000 0.000 0.224 151 A C 1.589 179.166 177.584 -0.012 0.000 1.227 151 A CA 1.028 53.056 52.037 -0.014 0.000 0.885 151 A CB -0.417 18.573 19.000 -0.015 0.000 0.933 151 A HN 1.814 nan 8.150 nan 0.000 0.506 152 G N -1.871 106.921 108.800 -0.013 0.000 2.144 152 G HA2 0.057 4.017 3.960 -0.000 0.000 0.218 152 G HA3 0.057 4.017 3.960 -0.000 0.000 0.218 152 G C 0.563 175.457 174.900 -0.009 0.000 0.988 152 G CA 0.113 45.207 45.100 -0.010 0.000 0.659 152 G HN 1.319 nan 8.290 nan 0.000 0.522 153 G N -0.742 108.051 108.800 -0.012 0.000 2.552 153 G HA2 0.650 4.610 3.960 -0.000 0.000 0.324 153 G HA3 0.650 4.610 3.960 -0.000 0.000 0.324 153 G C -0.473 174.423 174.900 -0.007 0.000 1.217 153 G CA -0.325 44.769 45.100 -0.009 0.000 0.989 153 G HN 0.468 nan 8.290 nan 0.000 0.490 154 K N 1.429 121.830 120.400 0.002 0.000 2.575 154 K HA 0.373 4.693 4.320 -0.000 0.000 0.236 154 K C -2.572 174.045 176.600 0.029 0.000 0.976 154 K CA -1.841 54.454 56.287 0.013 0.000 0.985 154 K CB 2.221 34.734 32.500 0.022 0.000 1.198 154 K HN 0.265 nan 8.250 nan 0.000 0.464 155 P HA 0.020 nan 4.420 nan 0.000 0.279 155 P C -1.428 175.929 177.300 0.095 0.000 1.239 155 P CA -0.335 62.781 63.100 0.027 0.000 0.789 155 P CB 0.628 32.298 31.700 -0.051 0.000 0.933 156 Y N 2.477 122.777 120.300 0.001 0.000 2.331 156 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 156 Y C -0.322 175.625 175.900 0.079 0.000 0.992 156 Y CA -0.841 57.285 58.100 0.043 0.000 1.121 156 Y CB 1.132 39.616 38.460 0.040 0.000 1.184 156 Y HN 0.499 nan 8.280 nan 0.000 0.469 157 A N 7.839 130.489 122.820 -0.283 0.000 2.354 157 A HA 0.551 4.870 4.320 -0.000 0.000 0.281 157 A C -0.763 176.855 177.584 0.056 0.000 1.174 157 A CA -0.404 51.624 52.037 -0.014 0.000 0.828 157 A CB -0.470 18.577 19.000 0.079 0.000 1.099 157 A HN 0.764 nan 8.150 nan 0.000 0.516 158 I N 5.746 126.516 120.570 0.334 0.000 2.464 158 I HA 0.264 4.434 4.170 -0.000 0.000 0.277 158 I C -2.101 174.120 176.117 0.173 0.000 1.040 158 I CA -2.060 59.375 61.300 0.225 0.000 1.153 158 I CB 1.780 39.902 38.000 0.203 0.000 1.274 158 I HN 0.515 nan 8.210 nan 0.000 0.469 159 P HA 0.023 nan 4.420 nan 0.000 0.271 159 P C -0.054 177.156 177.300 -0.150 0.000 1.233 159 P CA -0.266 62.695 63.100 -0.231 0.000 0.789 159 P CB 0.745 32.375 31.700 -0.117 0.000 0.951 160 A N 0.983 123.694 122.820 -0.182 0.000 2.580 160 A HA 0.312 4.631 4.320 -0.000 0.000 0.244 160 A C 1.633 179.219 177.584 0.004 0.000 1.045 160 A CA 0.791 52.826 52.037 -0.004 0.000 0.761 160 A CB -1.758 17.310 19.000 0.114 0.000 0.962 160 A HN 0.913 nan 8.150 nan 0.000 0.512 161 G N 1.193 110.013 108.800 0.033 0.000 2.200 161 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 161 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 161 G C 1.027 175.927 174.900 0.000 0.000 0.993 161 G CA 0.744 45.848 45.100 0.007 0.000 0.701 161 G HN 2.081 nan 8.290 nan 0.000 0.524 162 C N -2.087 117.220 119.300 0.011 0.000 5.004 162 C HA -0.300 4.160 4.460 -0.000 0.000 0.279 162 C C 2.824 177.838 174.990 0.039 0.000 1.815 162 C CA 1.644 60.676 59.018 0.023 0.000 1.785 162 C CB -2.198 25.555 27.740 0.021 0.000 2.284 162 C HN 0.866 nan 8.230 nan 0.000 0.590 163 S N 0.186 115.891 115.700 0.007 0.000 2.351 163 S HA -0.151 4.319 4.470 -0.000 0.000 0.220 163 S C 0.781 175.389 174.600 0.013 0.000 1.035 163 S CA 1.775 59.974 58.200 -0.003 0.000 1.031 163 S CB -0.160 63.016 63.200 -0.039 0.000 0.928 163 S HN 0.679 nan 8.310 nan 0.000 0.433 164 D N 1.401 121.800 120.400 -0.002 0.000 2.977 164 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 164 D C -0.095 176.227 176.300 0.037 0.000 1.206 164 D CA 0.349 54.345 54.000 -0.007 0.000 0.902 164 D CB -0.446 40.325 40.800 -0.048 0.000 1.131 164 D HN 0.357 nan 8.370 nan 0.000 0.447 165 H N -0.244 118.812 119.070 -0.024 0.000 2.600 165 H HA 0.207 4.763 4.556 -0.000 0.000 0.357 165 H C -1.903 173.421 175.328 -0.006 0.000 1.106 165 H CA -1.926 54.118 56.048 -0.006 0.000 1.193 165 H CB 2.505 32.277 29.762 0.016 0.000 1.594 165 H HN -0.212 nan 8.280 nan 0.000 0.526 166 P HA -0.146 nan 4.420 nan 0.000 0.218 166 P C 1.183 178.536 177.300 0.088 0.000 1.150 166 P CA 1.367 64.443 63.100 -0.040 0.000 0.841 166 P CB 0.323 31.954 31.700 -0.114 0.000 0.784 167 L N -2.972 118.475 121.223 0.374 0.000 2.590 167 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 167 L C 2.342 179.253 176.870 0.068 0.000 1.099 167 L CA 0.462 55.389 54.840 0.145 0.000 0.872 167 L CB -0.912 41.275 42.059 0.214 0.000 1.088 167 L HN -0.024 nan 8.230 nan 0.000 0.479 168 G N 0.480 109.363 108.800 0.138 0.000 2.537 168 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 168 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 168 G C 1.395 176.314 174.900 0.032 0.000 1.111 168 G CA 0.828 45.968 45.100 0.067 0.000 0.748 168 G HN 0.491 nan 8.290 nan 0.000 0.564 169 G N -0.013 108.776 108.800 -0.019 0.000 2.887 169 G HA2 0.190 4.150 3.960 -0.000 0.000 0.211 169 G HA3 0.190 4.150 3.960 -0.000 0.000 0.211 169 G C 1.588 176.432 174.900 -0.093 0.000 1.152 169 G CA -0.043 45.036 45.100 -0.034 0.000 0.769 169 G HN 0.402 nan 8.290 nan 0.000 0.541 170 L N 0.930 122.015 121.223 -0.230 0.000 2.056 170 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 170 L C 3.119 179.735 176.870 -0.424 0.000 1.078 170 L CA 1.036 55.582 54.840 -0.488 0.000 0.749 170 L CB -0.776 40.725 42.059 -0.931 0.000 0.901 170 L HN 0.249 nan 8.230 nan 0.000 0.433 171 G N 0.475 109.186 108.800 -0.148 0.000 2.574 171 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 171 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 171 G C 1.254 176.078 174.900 -0.126 0.000 1.173 171 G CA 1.098 46.223 45.100 0.041 0.000 0.772 171 G HN 0.281 nan 8.290 nan 0.000 0.585 172 F N 0.079 120.012 119.950 -0.027 0.000 2.811 172 F HA 0.209 4.736 4.527 -0.000 0.000 0.301 172 F C 2.435 178.227 175.800 -0.015 0.000 1.151 172 F CA -0.276 57.722 58.000 -0.004 0.000 1.412 172 F CB 0.240 39.172 39.000 -0.113 0.000 1.113 172 F HN -0.029 nan 8.300 nan 0.000 0.579 173 V N -0.271 119.644 119.914 0.002 0.000 2.358 173 V HA -0.192 3.927 4.120 -0.000 0.000 0.246 173 V C 2.661 178.705 176.094 -0.084 0.000 1.047 173 V CA 2.069 64.331 62.300 -0.064 0.000 1.035 173 V CB -1.243 30.509 31.823 -0.118 0.000 0.658 173 V HN 0.426 nan 8.190 nan 0.000 0.452 174 G N -0.765 107.983 108.800 -0.087 0.000 2.442 174 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 174 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 174 G C 1.559 176.420 174.900 -0.066 0.000 1.141 174 G CA 1.020 46.087 45.100 -0.054 0.000 0.763 174 G HN 0.500 nan 8.290 nan 0.000 0.554 175 F N 2.476 122.272 119.950 -0.257 0.000 2.095 175 F HA -0.043 4.483 4.527 -0.000 0.000 0.298 175 F C 2.769 178.445 175.800 -0.207 0.000 1.104 175 F CA 1.595 59.451 58.000 -0.239 0.000 1.232 175 F CB -0.321 38.538 39.000 -0.236 0.000 0.987 175 F HN 0.229 nan 8.300 nan 0.000 0.475 176 A N -0.203 122.538 122.820 -0.131 0.000 1.908 176 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 176 A C 2.036 179.387 177.584 -0.388 0.000 1.181 176 A CA 1.887 53.510 52.037 -0.691 0.000 0.627 176 A CB -1.027 17.347 19.000 -1.043 0.000 0.818 176 A HN 0.501 nan 8.150 nan 0.000 0.445 177 E N -0.237 119.822 120.200 -0.236 0.000 2.021 177 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 177 E C 1.993 178.512 176.600 -0.135 0.000 1.015 177 E CA 1.785 58.101 56.400 -0.140 0.000 0.824 177 E CB -0.294 29.352 29.700 -0.089 0.000 0.762 177 E HN 0.693 nan 8.360 nan 0.000 0.454 178 E N -0.583 119.519 120.200 -0.163 0.000 2.114 178 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 178 E C 1.999 178.491 176.600 -0.180 0.000 1.008 178 E CA 1.690 57.987 56.400 -0.171 0.000 0.810 178 E CB -0.020 29.547 29.700 -0.222 0.000 0.739 178 E HN 0.150 nan 8.360 nan 0.000 0.456 179 V N 0.637 120.406 119.914 -0.241 0.000 2.407 179 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 179 V C 2.377 178.479 176.094 0.013 0.000 1.055 179 V CA 1.945 64.178 62.300 -0.110 0.000 1.049 179 V CB -0.488 31.321 31.823 -0.023 0.000 0.662 179 V HN 0.249 nan 8.190 nan 0.000 0.455 180 R N 0.004 120.504 120.500 -0.000 0.000 2.066 180 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 180 R C 2.490 178.767 176.300 -0.037 0.000 1.131 180 R CA 1.472 57.578 56.100 0.011 0.000 0.955 180 R CB -0.609 29.695 30.300 0.007 0.000 0.851 180 R HN 0.527 nan 8.270 nan 0.000 0.432 181 A N 1.197 123.985 122.820 -0.053 0.000 1.883 181 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 181 A C 2.031 179.569 177.584 -0.077 0.000 1.186 181 A CA 1.423 53.424 52.037 -0.060 0.000 0.624 181 A CB -0.451 18.514 19.000 -0.058 0.000 0.822 181 A HN 0.364 nan 8.150 nan 0.000 0.444 182 Q N -0.755 118.999 119.800 -0.077 0.000 2.224 182 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 182 Q C 1.904 177.803 176.000 -0.168 0.000 0.970 182 Q CA 1.329 57.078 55.803 -0.090 0.000 0.865 182 Q CB -0.132 28.576 28.738 -0.050 0.000 0.922 182 Q HN 0.766 nan 8.270 nan 0.000 0.445 183 E N 0.646 120.747 120.200 -0.165 0.000 2.106 183 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 183 E C 1.984 178.402 176.600 -0.303 0.000 0.984 183 E CA 0.829 57.031 56.400 -0.331 0.000 0.806 183 E CB -0.064 29.511 29.700 -0.208 0.000 0.750 183 E HN 0.349 nan 8.360 nan 0.000 0.458 184 A N 1.596 124.313 122.820 -0.171 0.000 1.858 184 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 184 A C 1.943 179.441 177.584 -0.142 0.000 1.190 184 A CA 1.526 53.486 52.037 -0.128 0.000 0.617 184 A CB -0.481 18.471 19.000 -0.080 0.000 0.827 184 A HN 0.162 nan 8.150 nan 0.000 0.443 185 E N -0.200 119.917 120.200 -0.138 0.000 2.097 185 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 185 E C 1.914 178.419 176.600 -0.158 0.000 1.000 185 E CA 1.370 57.699 56.400 -0.119 0.000 0.804 185 E CB -0.348 29.294 29.700 -0.096 0.000 0.740 185 E HN 0.635 nan 8.360 nan 0.000 0.454 186 L N -0.705 120.343 121.223 -0.292 0.000 2.291 186 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 186 L C 1.672 178.361 176.870 -0.302 0.000 1.120 186 L CA 0.761 55.352 54.840 -0.416 0.000 0.799 186 L CB -0.282 41.167 42.059 -1.017 0.000 0.925 186 L HN 0.394 nan 8.230 nan 0.000 0.446 187 G N 0.154 108.799 108.800 -0.258 0.000 2.141 187 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 187 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 187 G C 0.030 174.936 174.900 0.009 0.000 0.982 187 G CA 0.236 45.289 45.100 -0.078 0.000 0.662 187 G HN 0.385 nan 8.290 nan 0.000 0.527 188 F N -2.071 117.772 119.950 -0.178 0.000 2.779 188 F HA 0.860 5.387 4.527 -0.000 0.000 0.316 188 F C -0.739 174.855 175.800 -0.343 0.000 1.164 188 F CA -1.968 55.894 58.000 -0.230 0.000 0.924 188 F CB 0.784 39.639 39.000 -0.243 0.000 1.348 188 F HN 0.009 nan 8.300 nan 0.000 0.467 189 K N 0.680 121.094 120.400 0.023 0.000 2.328 189 K HA 0.584 4.904 4.320 -0.000 0.000 0.246 189 K C -1.834 174.678 176.600 -0.147 0.000 0.955 189 K CA -0.764 55.434 56.287 -0.149 0.000 0.817 189 K CB 2.368 34.838 32.500 -0.049 0.000 1.208 189 K HN 0.467 nan 8.250 nan 0.000 0.432 190 F N 1.386 121.363 119.950 0.044 0.000 2.384 190 F HA 0.101 4.628 4.527 -0.000 0.000 0.338 190 F C 1.510 177.248 175.800 -0.104 0.000 1.103 190 F CA -0.186 57.807 58.000 -0.012 0.000 1.157 190 F CB 0.722 39.694 39.000 -0.046 0.000 1.167 190 F HN 0.547 nan 8.300 nan 0.000 0.529 191 D N 1.242 121.664 120.400 0.036 0.000 2.162 191 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 191 D C -0.262 175.665 176.300 -0.621 0.000 0.964 191 D CA 1.611 55.430 54.000 -0.302 0.000 0.847 191 D CB 0.122 40.766 40.800 -0.260 0.000 0.988 191 D HN 0.358 nan 8.370 nan 0.000 0.480 192 Y N -0.771 119.562 120.300 0.055 0.000 2.581 192 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 192 Y C -0.339 175.562 175.900 0.000 0.000 1.036 192 Y CA -1.121 57.005 58.100 0.042 0.000 1.042 192 Y CB 2.153 40.718 38.460 0.176 0.000 1.289 192 Y HN -0.425 nan 8.280 nan 0.000 0.471 193 V N 2.749 122.755 119.914 0.154 0.000 2.483 193 V HA 0.457 4.577 4.120 -0.000 0.000 0.297 193 V C -0.842 175.324 176.094 0.120 0.000 1.027 193 V CA -0.850 61.503 62.300 0.088 0.000 0.855 193 V CB 1.634 33.481 31.823 0.041 0.000 0.995 193 V HN 0.551 nan 8.190 nan 0.000 0.424 194 V N 5.698 125.675 119.914 0.104 0.000 2.427 194 V HA 0.657 4.777 4.120 -0.000 0.000 0.286 194 V C -0.241 175.789 176.094 -0.106 0.000 1.034 194 V CA -0.395 61.954 62.300 0.082 0.000 0.893 194 V CB 1.818 33.767 31.823 0.211 0.000 0.982 194 V HN 0.610 nan 8.190 nan 0.000 0.452 195 V N 5.590 125.440 119.914 -0.106 0.000 2.851 195 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 195 V C -0.531 175.484 176.094 -0.131 0.000 1.129 195 V CA -0.623 61.554 62.300 -0.206 0.000 0.932 195 V CB 2.024 33.712 31.823 -0.225 0.000 1.024 195 V HN 1.076 nan 8.190 nan 0.000 0.426 196 C N 5.338 124.554 119.300 -0.140 0.000 2.527 196 C HA 0.798 5.258 4.460 -0.000 0.000 0.396 196 C C 0.516 175.480 174.990 -0.043 0.000 1.289 196 C CA 0.194 59.194 59.018 -0.029 0.000 2.047 196 C CB -0.060 27.708 27.740 0.047 0.000 2.568 196 C HN 0.967 nan 8.230 nan 0.000 0.573 197 S N 3.599 119.307 115.700 0.013 0.000 2.532 197 S HA 0.662 5.132 4.470 -0.000 0.000 0.299 197 S C 0.197 174.831 174.600 0.056 0.000 1.105 197 S CA -0.602 57.592 58.200 -0.010 0.000 1.018 197 S CB 1.939 65.118 63.200 -0.036 0.000 1.021 197 S HN 0.734 nan 8.310 nan 0.000 0.483 198 V N 1.881 121.822 119.914 0.046 0.000 3.442 198 V HA 0.031 4.151 4.120 -0.000 0.000 0.205 198 V C 2.230 178.310 176.094 -0.024 0.000 1.320 198 V CA 0.743 63.087 62.300 0.072 0.000 1.306 198 V CB -0.322 31.654 31.823 0.255 0.000 1.267 198 V HN 0.883 nan 8.190 nan 0.000 0.538 199 T N -2.012 112.517 114.554 -0.041 0.000 3.067 199 T HA 0.327 4.677 4.350 -0.000 0.000 0.257 199 T C 1.561 176.216 174.700 -0.075 0.000 1.105 199 T CA 1.718 63.774 62.100 -0.074 0.000 1.104 199 T CB 0.832 69.661 68.868 -0.065 0.000 0.925 199 T HN 1.265 nan 8.240 nan 0.000 0.498 200 G N 1.172 109.922 108.800 -0.082 0.000 2.279 200 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.223 200 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.223 200 G C 1.332 176.173 174.900 -0.098 0.000 1.015 200 G CA 0.762 45.811 45.100 -0.085 0.000 0.621 200 G HN 1.198 nan 8.290 nan 0.000 0.506 201 S N 0.190 115.834 115.700 -0.093 0.000 2.474 201 S HA 0.045 4.514 4.470 -0.000 0.000 0.235 201 S C 2.038 176.553 174.600 -0.143 0.000 0.997 201 S CA 2.235 60.388 58.200 -0.078 0.000 0.949 201 S CB -0.400 62.783 63.200 -0.029 0.000 0.766 201 S HN 0.562 nan 8.310 nan 0.000 0.517 202 T N 2.079 116.455 114.554 -0.296 0.000 2.732 202 T HA -0.072 4.277 4.350 -0.000 0.000 0.261 202 T C 1.898 176.301 174.700 -0.496 0.000 1.040 202 T CA 1.522 63.213 62.100 -0.682 0.000 1.145 202 T CB -0.427 67.917 68.868 -0.873 0.000 0.866 202 T HN 0.618 nan 8.240 nan 0.000 0.427 203 Q N 0.524 120.143 119.800 -0.302 0.000 2.167 203 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 203 Q C 2.356 178.315 176.000 -0.069 0.000 0.970 203 Q CA 1.154 56.857 55.803 -0.167 0.000 0.855 203 Q CB -0.237 28.436 28.738 -0.108 0.000 0.911 203 Q HN 0.517 nan 8.270 nan 0.000 0.438 204 A N 0.356 123.135 122.820 -0.068 0.000 1.898 204 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 204 A C 2.250 179.838 177.584 0.006 0.000 1.181 204 A CA 1.476 53.499 52.037 -0.023 0.000 0.620 204 A CB -1.267 17.714 19.000 -0.031 0.000 0.819 204 A HN 0.580 nan 8.150 nan 0.000 0.442 205 G N -0.545 108.263 108.800 0.014 0.000 2.418 205 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 205 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 205 G C 1.648 176.602 174.900 0.090 0.000 1.158 205 G CA 1.234 46.374 45.100 0.066 0.000 0.771 205 G HN 0.470 nan 8.290 nan 0.000 0.545 206 M N -0.076 119.595 119.600 0.119 0.000 2.175 206 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 206 M C 2.680 179.142 176.300 0.269 0.000 1.063 206 M CA 0.690 56.114 55.300 0.207 0.000 1.119 206 M CB -0.299 32.443 32.600 0.236 0.000 1.377 206 M HN 0.102 nan 8.290 nan 0.000 0.415 207 V N 0.006 120.022 119.914 0.171 0.000 2.287 207 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 207 V C 2.336 178.513 176.094 0.138 0.000 1.053 207 V CA 1.740 64.136 62.300 0.160 0.000 1.027 207 V CB -0.480 31.394 31.823 0.084 0.000 0.646 207 V HN 0.267 nan 8.190 nan 0.000 0.447 208 V N 0.606 120.566 119.914 0.077 0.000 2.270 208 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 208 V C 2.645 178.754 176.094 0.025 0.000 1.043 208 V CA 2.185 64.511 62.300 0.043 0.000 1.014 208 V CB -1.436 30.392 31.823 0.009 0.000 0.645 208 V HN 0.617 nan 8.190 nan 0.000 0.447 209 G N -1.077 107.706 108.800 -0.028 0.000 2.432 209 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 209 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 209 G C 1.304 176.099 174.900 -0.175 0.000 1.135 209 G CA 0.672 45.685 45.100 -0.144 0.000 0.767 209 G HN 0.493 nan 8.290 nan 0.000 0.550 210 F N 0.888 120.891 119.950 0.089 0.000 2.754 210 F HA 0.425 4.952 4.527 -0.000 0.000 0.297 210 F C 2.593 178.427 175.800 0.057 0.000 1.122 210 F CA -0.230 57.818 58.000 0.080 0.000 1.400 210 F CB 0.073 39.133 39.000 0.100 0.000 1.117 210 F HN 0.203 nan 8.300 nan 0.000 0.587 211 A N 0.319 123.257 122.820 0.196 0.000 1.898 211 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 211 A C 2.456 180.100 177.584 0.101 0.000 1.181 211 A CA 1.523 53.636 52.037 0.127 0.000 0.620 211 A CB -1.154 17.898 19.000 0.086 0.000 0.819 211 A HN 0.237 nan 8.150 nan 0.000 0.442 212 A N 0.494 123.362 122.820 0.081 0.000 2.084 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 212 A C 1.320 178.947 177.584 0.070 0.000 1.161 212 A CA 2.099 54.170 52.037 0.057 0.000 0.653 212 A CB -0.550 18.466 19.000 0.028 0.000 0.802 212 A HN 0.725 nan 8.150 nan 0.000 0.457 213 D N -4.477 115.990 120.400 0.111 0.000 2.540 213 D HA 0.358 4.998 4.640 -0.000 0.000 0.229 213 D C 0.787 177.145 176.300 0.097 0.000 1.250 213 D CA 0.518 54.580 54.000 0.103 0.000 0.817 213 D CB -0.600 40.275 40.800 0.124 0.000 1.060 213 D HN 0.722 nan 8.370 nan 0.000 0.508 214 G N 1.092 109.950 108.800 0.098 0.000 2.160 214 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 214 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 214 G C 0.616 175.555 174.900 0.065 0.000 1.022 214 G CA 0.061 45.205 45.100 0.073 0.000 0.741 214 G HN 0.432 nan 8.290 nan 0.000 0.508 215 R N -0.743 119.816 120.500 0.098 0.000 2.629 215 R HA 0.523 4.863 4.340 -0.000 0.000 0.408 215 R C 2.285 178.615 176.300 0.050 0.000 1.057 215 R CA 0.431 56.545 56.100 0.025 0.000 1.119 215 R CB 0.265 30.527 30.300 -0.063 0.000 1.403 215 R HN 0.385 nan 8.270 nan 0.000 0.576 216 A N 2.245 125.140 122.820 0.125 0.000 1.892 216 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 216 A C 1.602 179.242 177.584 0.093 0.000 1.188 216 A CA 2.084 54.208 52.037 0.144 0.000 0.631 216 A CB -0.337 18.736 19.000 0.122 0.000 0.822 216 A HN 0.412 nan 8.150 nan 0.000 0.447 217 D N -1.154 119.290 120.400 0.073 0.000 2.338 217 D HA -0.030 4.610 4.640 -0.000 0.000 0.239 217 D C 1.314 177.676 176.300 0.103 0.000 1.095 217 D CA 0.307 54.354 54.000 0.078 0.000 0.888 217 D CB -0.384 40.458 40.800 0.070 0.000 0.899 217 D HN 0.505 nan 8.370 nan 0.000 0.525 218 R N -0.476 120.063 120.500 0.065 0.000 2.397 218 R HA 0.207 4.547 4.340 -0.000 0.000 0.241 218 R C -0.031 176.334 176.300 0.110 0.000 0.914 218 R CA -0.129 56.028 56.100 0.095 0.000 1.071 218 R CB 1.091 31.310 30.300 -0.135 0.000 1.116 218 R HN 0.023 nan 8.270 nan 0.000 0.524 219 V N 2.916 122.864 119.914 0.057 0.000 2.338 219 V HA 0.106 4.226 4.120 -0.000 0.000 0.255 219 V C -0.188 175.964 176.094 0.097 0.000 1.082 219 V CA -0.177 62.162 62.300 0.065 0.000 0.951 219 V CB 0.439 32.324 31.823 0.102 0.000 1.102 219 V HN 0.098 nan 8.190 nan 0.000 0.489 220 I N 5.107 125.754 120.570 0.129 0.000 2.294 220 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 220 I C 1.214 177.371 176.117 0.066 0.000 1.098 220 I CA 0.516 61.882 61.300 0.109 0.000 1.277 220 I CB 0.677 38.762 38.000 0.141 0.000 1.434 220 I HN 0.545 nan 8.210 nan 0.000 0.498 221 G N 5.392 114.217 108.800 0.043 0.000 2.415 221 G HA2 0.514 4.474 3.960 -0.000 0.000 0.269 221 G HA3 0.514 4.474 3.960 -0.000 0.000 0.269 221 G C -0.626 174.302 174.900 0.047 0.000 1.209 221 G CA -0.323 44.790 45.100 0.020 0.000 0.835 221 G HN 0.341 nan 8.290 nan 0.000 0.534 222 V N 2.719 122.662 119.914 0.049 0.000 2.376 222 V HA 0.147 4.267 4.120 -0.000 0.000 0.287 222 V C -0.185 175.964 176.094 0.093 0.000 1.015 222 V CA -0.901 61.460 62.300 0.101 0.000 0.834 222 V CB 1.232 33.114 31.823 0.098 0.000 1.001 222 V HN 0.889 nan 8.190 nan 0.000 0.428 223 D N 4.216 124.669 120.400 0.089 0.000 2.455 223 D HA 0.403 5.042 4.640 -0.000 0.000 0.241 223 D C 0.658 177.020 176.300 0.103 0.000 1.138 223 D CA 0.673 54.717 54.000 0.074 0.000 0.877 223 D CB 1.662 42.486 40.800 0.040 0.000 1.187 223 D HN 0.670 nan 8.370 nan 0.000 0.451 224 A N 2.404 125.298 122.820 0.123 0.000 2.628 224 A HA 0.144 4.464 4.320 -0.000 0.000 0.267 224 A C 1.534 179.232 177.584 0.189 0.000 1.159 224 A CA 0.383 52.504 52.037 0.140 0.000 0.972 224 A CB -0.217 18.887 19.000 0.174 0.000 1.211 224 A HN 0.497 nan 8.150 nan 0.000 0.576 225 S N -0.830 114.955 115.700 0.143 0.000 2.425 225 S HA 0.352 4.822 4.470 -0.000 0.000 0.225 225 S C 1.429 176.088 174.600 0.099 0.000 1.024 225 S CA 1.290 59.560 58.200 0.115 0.000 0.951 225 S CB -0.068 63.135 63.200 0.004 0.000 0.796 225 S HN 2.050 nan 8.310 nan 0.000 0.498 226 A N 0.407 123.264 122.820 0.062 0.000 2.952 226 A HA -0.163 4.157 4.320 -0.000 0.000 0.252 226 A C 0.447 178.034 177.584 0.006 0.000 1.323 226 A CA 1.252 53.310 52.037 0.034 0.000 0.957 226 A CB -2.334 16.698 19.000 0.054 0.000 1.130 226 A HN 0.599 nan 8.150 nan 0.000 0.799 227 K N -1.052 119.343 120.400 -0.008 0.000 3.207 227 K HA 0.244 4.564 4.320 -0.000 0.000 0.166 227 K C -2.008 174.573 176.600 -0.032 0.000 1.079 227 K CA -0.952 55.317 56.287 -0.030 0.000 0.818 227 K CB 1.649 34.118 32.500 -0.052 0.000 0.967 227 K HN 0.290 nan 8.250 nan 0.000 0.594 228 P HA -0.310 nan 4.420 nan 0.000 0.216 228 P C 1.312 178.594 177.300 -0.029 0.000 1.157 228 P CA 1.693 64.778 63.100 -0.025 0.000 0.880 228 P CB 0.358 32.041 31.700 -0.027 0.000 0.791 229 A N 0.260 123.061 122.820 -0.032 0.000 1.873 229 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 229 A C 2.584 180.147 177.584 -0.036 0.000 1.193 229 A CA 2.451 54.469 52.037 -0.032 0.000 0.629 229 A CB -1.797 17.184 19.000 -0.032 0.000 0.826 229 A HN 0.282 nan 8.150 nan 0.000 0.447 230 Q N -1.120 118.653 119.800 -0.044 0.000 2.030 230 Q HA -0.180 4.159 4.340 -0.000 0.000 0.204 230 Q C 2.131 178.098 176.000 -0.055 0.000 0.986 230 Q CA 2.353 58.124 55.803 -0.054 0.000 0.843 230 Q CB -0.358 28.338 28.738 -0.069 0.000 0.904 230 Q HN 0.628 nan 8.270 nan 0.000 0.420 231 T N 0.765 115.288 114.554 -0.052 0.000 2.746 231 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 231 T C 1.710 176.387 174.700 -0.038 0.000 1.039 231 T CA 1.496 63.567 62.100 -0.048 0.000 1.142 231 T CB -0.323 68.524 68.868 -0.034 0.000 0.866 231 T HN 0.349 nan 8.240 nan 0.000 0.444 232 R N 0.878 121.360 120.500 -0.030 0.000 2.105 232 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 232 R C 2.361 178.647 176.300 -0.025 0.000 1.135 232 R CA 1.802 57.888 56.100 -0.023 0.000 0.967 232 R CB -0.172 30.116 30.300 -0.020 0.000 0.861 232 R HN 0.281 nan 8.270 nan 0.000 0.442 233 E N 0.538 120.720 120.200 -0.030 0.000 2.072 233 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 233 E C 1.964 178.544 176.600 -0.033 0.000 0.985 233 E CA 1.499 57.881 56.400 -0.029 0.000 0.801 233 E CB 0.013 29.694 29.700 -0.033 0.000 0.750 233 E HN 0.403 nan 8.360 nan 0.000 0.452 234 Q N -0.350 119.425 119.800 -0.042 0.000 2.124 234 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 234 Q C 2.261 178.237 176.000 -0.040 0.000 0.977 234 Q CA 1.352 57.127 55.803 -0.046 0.000 0.850 234 Q CB -0.077 28.625 28.738 -0.060 0.000 0.901 234 Q HN 0.406 nan 8.270 nan 0.000 0.429 235 I N -0.017 120.531 120.570 -0.037 0.000 2.202 235 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 235 I C 2.224 178.329 176.117 -0.021 0.000 1.091 235 I CA 1.177 62.457 61.300 -0.033 0.000 1.368 235 I CB -0.469 37.513 38.000 -0.030 0.000 1.058 235 I HN 0.173 nan 8.210 nan 0.000 0.410 236 T N 0.622 115.166 114.554 -0.017 0.000 2.652 236 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 236 T C 1.958 176.651 174.700 -0.011 0.000 1.039 236 T CA 1.875 63.969 62.100 -0.009 0.000 1.153 236 T CB -0.391 68.472 68.868 -0.009 0.000 0.863 236 T HN 0.332 nan 8.240 nan 0.000 0.428 237 R N 0.819 121.309 120.500 -0.017 0.000 2.088 237 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 237 R C 2.467 178.756 176.300 -0.018 0.000 1.136 237 R CA 1.801 57.890 56.100 -0.018 0.000 0.926 237 R CB -0.630 29.655 30.300 -0.024 0.000 0.837 237 R HN 0.373 nan 8.270 nan 0.000 0.429 238 I N 1.150 121.707 120.570 -0.023 0.000 2.248 238 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 238 I C 2.664 178.769 176.117 -0.020 0.000 1.107 238 I CA 1.402 62.688 61.300 -0.023 0.000 1.373 238 I CB -0.434 37.549 38.000 -0.028 0.000 1.055 238 I HN 0.442 nan 8.210 nan 0.000 0.418 239 A N 0.887 123.699 122.820 -0.015 0.000 1.858 239 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 239 A C 2.394 179.976 177.584 -0.003 0.000 1.190 239 A CA 1.640 53.673 52.037 -0.006 0.000 0.617 239 A CB -0.588 18.414 19.000 0.004 0.000 0.827 239 A HN 0.300 nan 8.150 nan 0.000 0.443 240 R N -0.421 120.078 120.500 -0.002 0.000 2.083 240 R HA -0.179 4.160 4.340 -0.000 0.000 0.237 240 R C 2.565 178.864 176.300 -0.002 0.000 1.137 240 R CA 1.901 58.002 56.100 0.001 0.000 0.951 240 R CB -0.443 29.858 30.300 0.001 0.000 0.851 240 R HN 0.722 nan 8.270 nan 0.000 0.434 241 Q N -0.416 119.379 119.800 -0.008 0.000 2.061 241 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 241 Q C 2.094 178.085 176.000 -0.015 0.000 0.984 241 Q CA 1.970 57.767 55.803 -0.009 0.000 0.846 241 Q CB -0.259 28.470 28.738 -0.016 0.000 0.902 241 Q HN 0.323 nan 8.270 nan 0.000 0.421 242 T N 1.092 115.630 114.554 -0.028 0.000 2.746 242 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 242 T C 1.967 176.647 174.700 -0.034 0.000 1.039 242 T CA 1.217 63.286 62.100 -0.052 0.000 1.142 242 T CB -0.307 68.524 68.868 -0.060 0.000 0.866 242 T HN 0.420 nan 8.240 nan 0.000 0.444 243 A N 1.205 124.018 122.820 -0.012 0.000 1.972 243 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 243 A C 2.166 179.760 177.584 0.017 0.000 1.169 243 A CA 1.909 53.949 52.037 0.004 0.000 0.635 243 A CB -0.520 18.487 19.000 0.012 0.000 0.810 243 A HN 0.652 nan 8.150 nan 0.000 0.446 244 E N -0.267 119.943 120.200 0.017 0.000 2.112 244 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 244 E C 2.002 178.634 176.600 0.053 0.000 0.979 244 E CA 1.168 57.586 56.400 0.030 0.000 0.814 244 E CB -0.134 29.580 29.700 0.024 0.000 0.762 244 E HN 0.589 nan 8.360 nan 0.000 0.460 245 K N 0.481 120.911 120.400 0.050 0.000 2.283 245 K HA -0.067 4.252 4.320 -0.000 0.000 0.202 245 K C 1.686 178.408 176.600 0.203 0.000 1.048 245 K CA 1.206 57.562 56.287 0.115 0.000 0.948 245 K CB 0.267 32.780 32.500 0.022 0.000 0.742 245 K HN 0.212 nan 8.250 nan 0.000 0.458 246 V N -3.287 116.695 119.914 0.114 0.000 3.542 246 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 246 V C 0.580 176.732 176.094 0.096 0.000 1.364 246 V CA 0.140 62.527 62.300 0.146 0.000 1.118 246 V CB -0.130 31.728 31.823 0.058 0.000 0.972 246 V HN 0.254 nan 8.190 nan 0.000 0.430 247 G N 1.215 110.061 108.800 0.078 0.000 2.314 247 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 247 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 247 G C -0.104 174.819 174.900 0.038 0.000 1.059 247 G CA 0.545 45.676 45.100 0.052 0.000 0.982 247 G HN 0.754 nan 8.290 nan 0.000 0.505 248 L N -0.060 121.183 121.223 0.034 0.000 2.462 248 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 248 L C 1.498 178.384 176.870 0.026 0.000 1.166 248 L CA -0.060 54.797 54.840 0.028 0.000 0.880 248 L CB 0.275 42.349 42.059 0.025 0.000 1.142 248 L HN 0.442 nan 8.230 nan 0.000 0.473 249 E N 4.826 125.041 120.200 0.025 0.000 2.520 249 E HA -0.049 4.301 4.350 -0.000 0.000 0.201 249 E C 0.035 176.648 176.600 0.022 0.000 1.122 249 E CA 0.179 56.593 56.400 0.022 0.000 0.896 249 E CB 0.043 29.755 29.700 0.021 0.000 0.891 249 E HN 0.336 nan 8.360 nan 0.000 0.533 250 R N 1.609 122.123 120.500 0.024 0.000 2.680 250 R HA 0.053 4.393 4.340 -0.000 0.000 0.269 250 R C -1.768 174.546 176.300 0.023 0.000 1.026 250 R CA -0.584 55.530 56.100 0.023 0.000 0.889 250 R CB 1.380 31.695 30.300 0.026 0.000 1.241 250 R HN 0.044 nan 8.270 nan 0.000 0.463 251 D N 3.703 124.115 120.400 0.020 0.000 2.255 251 D HA 0.122 4.761 4.640 -0.000 0.000 0.249 251 D C 0.250 176.562 176.300 0.021 0.000 1.078 251 D CA -0.403 53.609 54.000 0.019 0.000 0.896 251 D CB 1.197 42.006 40.800 0.015 0.000 1.194 251 D HN 0.248 nan 8.370 nan 0.000 0.429 252 I N 1.840 122.422 120.570 0.020 0.000 2.396 252 I HA 0.100 4.269 4.170 -0.000 0.000 0.289 252 I C 0.748 176.876 176.117 0.019 0.000 1.056 252 I CA -0.221 61.093 61.300 0.022 0.000 1.365 252 I CB 0.523 38.536 38.000 0.021 0.000 1.407 252 I HN 0.385 nan 8.210 nan 0.000 0.509 253 M N 5.916 125.529 119.600 0.021 0.000 2.471 253 M HA 0.370 4.850 4.480 -0.000 0.000 0.309 253 M C 1.361 177.671 176.300 0.017 0.000 1.186 253 M CA -0.432 54.878 55.300 0.018 0.000 1.008 253 M CB 1.113 33.724 32.600 0.019 0.000 1.551 253 M HN 0.355 nan 8.290 nan 0.000 0.477 254 R N 0.421 120.928 120.500 0.012 0.000 2.189 254 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 254 R C 1.754 178.062 176.300 0.014 0.000 1.092 254 R CA 1.276 57.382 56.100 0.010 0.000 0.989 254 R CB -0.343 29.960 30.300 0.004 0.000 0.876 254 R HN 0.818 nan 8.270 nan 0.000 0.457 255 A N 0.791 123.621 122.820 0.018 0.000 2.168 255 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 255 A C 1.145 178.748 177.584 0.031 0.000 1.152 255 A CA 1.004 53.054 52.037 0.022 0.000 0.716 255 A CB 0.023 19.037 19.000 0.022 0.000 0.794 255 A HN 0.120 nan 8.150 nan 0.000 0.465 256 D N -0.497 119.923 120.400 0.033 0.000 2.347 256 D HA 0.053 4.693 4.640 -0.000 0.000 0.215 256 D C -0.002 176.326 176.300 0.047 0.000 0.976 256 D CA 0.630 54.658 54.000 0.045 0.000 0.884 256 D CB 0.292 41.121 40.800 0.047 0.000 0.915 256 D HN 0.175 nan 8.370 nan 0.000 0.526 257 V N 1.954 121.889 119.914 0.034 0.000 2.347 257 V HA 0.208 4.327 4.120 -0.000 0.000 0.280 257 V C 0.140 176.250 176.094 0.026 0.000 1.021 257 V CA -0.625 61.693 62.300 0.029 0.000 0.847 257 V CB 1.980 33.813 31.823 0.016 0.000 0.990 257 V HN -0.252 nan 8.190 nan 0.000 0.444 258 V N 6.707 126.641 119.914 0.034 0.000 2.384 258 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 258 V C -0.447 175.662 176.094 0.026 0.000 1.020 258 V CA -0.533 61.786 62.300 0.032 0.000 0.850 258 V CB 1.563 33.416 31.823 0.050 0.000 0.987 258 V HN 0.647 nan 8.190 nan 0.000 0.436 259 L N 4.435 125.668 121.223 0.016 0.000 2.471 259 L HA 0.548 4.888 4.340 -0.000 0.000 0.263 259 L C -0.466 176.413 176.870 0.014 0.000 0.985 259 L CA -0.003 54.847 54.840 0.016 0.000 0.868 259 L CB 1.459 43.521 42.059 0.005 0.000 1.203 259 L HN 0.659 nan 8.230 nan 0.000 0.429 260 D N 3.045 123.468 120.400 0.039 0.000 2.351 260 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 260 D C 0.199 176.506 176.300 0.010 0.000 1.137 260 D CA 0.156 54.178 54.000 0.036 0.000 0.879 260 D CB 1.205 42.089 40.800 0.141 0.000 1.181 260 D HN 0.746 nan 8.370 nan 0.000 0.448 261 E N 2.569 122.721 120.200 -0.079 0.000 2.538 261 E HA 0.117 4.467 4.350 -0.000 0.000 0.207 261 E C 1.151 177.613 176.600 -0.230 0.000 1.002 261 E CA -0.241 56.098 56.400 -0.101 0.000 0.952 261 E CB 0.526 30.177 29.700 -0.081 0.000 1.031 261 E HN 0.317 nan 8.360 nan 0.000 0.476 262 R N 0.144 120.353 120.500 -0.485 0.000 2.276 262 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 262 R C 0.357 176.050 176.300 -1.011 0.000 1.017 262 R CA 0.820 56.416 56.100 -0.841 0.000 1.010 262 R CB 0.052 29.631 30.300 -1.201 0.000 0.900 262 R HN 0.150 nan 8.270 nan 0.000 0.469 263 F N -1.721 118.150 119.950 -0.133 0.000 2.724 263 F HA 0.380 4.907 4.527 -0.000 0.000 0.310 263 F C 1.434 177.205 175.800 -0.048 0.000 1.107 263 F CA -0.484 57.416 58.000 -0.167 0.000 1.218 263 F CB 0.445 39.262 39.000 -0.305 0.000 1.042 263 F HN -0.111 nan 8.300 nan 0.000 0.540 264 A N 0.392 123.247 122.820 0.059 0.000 2.178 264 A HA 0.388 4.707 4.320 -0.000 0.000 0.211 264 A C 1.721 179.326 177.584 0.036 0.000 1.157 264 A CA 0.509 52.582 52.037 0.060 0.000 0.780 264 A CB -0.886 18.139 19.000 0.041 0.000 0.828 264 A HN 0.282 nan 8.150 nan 0.000 0.476 265 G N 0.101 108.914 108.800 0.022 0.000 2.614 265 G HA2 0.344 4.304 3.960 -0.000 0.000 0.239 265 G HA3 0.344 4.304 3.960 -0.000 0.000 0.239 265 G C -1.094 173.814 174.900 0.014 0.000 1.240 265 G CA -0.313 44.794 45.100 0.013 0.000 0.842 265 G HN 0.189 nan 8.290 nan 0.000 0.584 266 P HA 0.101 nan 4.420 nan 0.000 0.234 266 P C 0.161 177.466 177.300 0.008 0.000 1.175 266 P CA 0.758 63.859 63.100 0.002 0.000 0.801 266 P CB 0.869 32.570 31.700 0.002 0.000 0.891 267 E N -1.952 118.252 120.200 0.006 0.000 2.430 267 E HA 0.225 4.574 4.350 -0.000 0.000 0.279 267 E C -1.305 175.310 176.600 0.025 0.000 1.003 267 E CA -1.035 55.385 56.400 0.032 0.000 0.801 267 E CB 1.045 30.769 29.700 0.041 0.000 1.313 267 E HN -0.138 nan 8.360 nan 0.000 0.459 268 Y N 0.704 120.994 120.300 -0.016 0.000 2.712 268 Y HA 0.246 4.796 4.550 -0.000 0.000 0.333 268 Y C 1.210 177.097 175.900 -0.021 0.000 1.225 268 Y CA 1.806 59.888 58.100 -0.030 0.000 1.499 268 Y CB 0.440 38.898 38.460 -0.004 0.000 1.288 268 Y HN 0.733 nan 8.280 nan 0.000 0.575 269 G N 4.425 112.608 108.800 -1.028 0.000 2.179 269 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 269 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 269 G C -0.491 174.186 174.900 -0.372 0.000 0.977 269 G CA 0.266 44.904 45.100 -0.769 0.000 0.641 269 G HN 0.718 nan 8.290 nan 0.000 0.533 270 L N 1.828 122.886 121.223 -0.274 0.000 2.362 270 L HA 0.534 4.873 4.340 -0.000 0.000 0.275 270 L C -2.127 174.635 176.870 -0.180 0.000 0.998 270 L CA -2.319 52.411 54.840 -0.183 0.000 0.820 270 L CB 2.646 44.663 42.059 -0.069 0.000 1.270 270 L HN -0.067 nan 8.230 nan 0.000 0.415 271 P HA 0.211 nan 4.420 nan 0.000 0.282 271 P C -1.595 175.658 177.300 -0.079 0.000 1.259 271 P CA -0.594 62.415 63.100 -0.152 0.000 0.826 271 P CB 1.344 32.915 31.700 -0.214 0.000 1.064 272 N N 0.543 119.223 118.700 -0.034 0.000 2.483 272 N HA 0.148 4.888 4.740 -0.000 0.000 0.285 272 N C 0.562 176.045 175.510 -0.044 0.000 1.210 272 N CA -0.584 52.459 53.050 -0.011 0.000 0.931 272 N CB 1.107 39.623 38.487 0.049 0.000 1.220 272 N HN 0.235 nan 8.380 nan 0.000 0.542 273 E N 0.424 120.599 120.200 -0.041 0.000 2.209 273 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 273 E C 1.754 178.282 176.600 -0.121 0.000 0.993 273 E CA 1.226 57.585 56.400 -0.068 0.000 0.819 273 E CB -0.748 28.926 29.700 -0.044 0.000 0.745 273 E HN 0.872 nan 8.360 nan 0.000 0.477 274 G N 0.421 109.128 108.800 -0.155 0.000 2.403 274 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 274 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 274 G C 1.675 176.179 174.900 -0.661 0.000 1.154 274 G CA 1.254 46.060 45.100 -0.489 0.000 0.784 274 G HN 0.243 nan 8.290 nan 0.000 0.538 275 T N 1.834 116.215 114.554 -0.288 0.000 2.684 275 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 275 T C 2.415 177.057 174.700 -0.097 0.000 1.036 275 T CA 1.143 63.179 62.100 -0.106 0.000 1.148 275 T CB -0.281 68.582 68.868 -0.009 0.000 0.863 275 T HN 0.171 nan 8.240 nan 0.000 0.436 276 L N 0.634 121.804 121.223 -0.088 0.000 2.083 276 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 276 L C 2.822 179.685 176.870 -0.012 0.000 1.083 276 L CA 1.450 56.282 54.840 -0.013 0.000 0.752 276 L CB -0.591 41.415 42.059 -0.088 0.000 0.899 276 L HN 0.340 nan 8.230 nan 0.000 0.433 277 E N 0.533 120.677 120.200 -0.093 0.000 2.106 277 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 277 E C 2.238 178.779 176.600 -0.097 0.000 0.984 277 E CA 1.121 57.469 56.400 -0.088 0.000 0.806 277 E CB 0.051 29.685 29.700 -0.111 0.000 0.750 277 E HN 0.457 nan 8.360 nan 0.000 0.458 278 A N 0.900 123.634 122.820 -0.143 0.000 1.930 278 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 278 A C 2.114 179.648 177.584 -0.084 0.000 1.175 278 A CA 0.928 52.898 52.037 -0.111 0.000 0.627 278 A CB -0.477 18.467 19.000 -0.093 0.000 0.815 278 A HN 0.294 nan 8.150 nan 0.000 0.443 279 I N -0.847 119.694 120.570 -0.048 0.000 2.179 279 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 279 I C 2.797 178.883 176.117 -0.052 0.000 1.088 279 I CA 1.421 62.700 61.300 -0.036 0.000 1.357 279 I CB -0.291 37.730 38.000 0.035 0.000 1.051 279 I HN 0.294 nan 8.210 nan 0.000 0.409 280 R N 0.277 120.765 120.500 -0.020 0.000 2.081 280 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 280 R C 2.367 178.620 176.300 -0.078 0.000 1.131 280 R CA 1.175 57.255 56.100 -0.033 0.000 0.960 280 R CB -0.366 29.936 30.300 0.003 0.000 0.856 280 R HN 0.355 nan 8.270 nan 0.000 0.436 281 L N 0.170 121.333 121.223 -0.100 0.000 2.017 281 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 281 L C 2.526 179.298 176.870 -0.163 0.000 1.073 281 L CA 1.418 56.164 54.840 -0.157 0.000 0.745 281 L CB -0.373 41.588 42.059 -0.164 0.000 0.894 281 L HN 0.429 nan 8.230 nan 0.000 0.432 282 C N -0.260 118.957 119.300 -0.138 0.000 2.429 282 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 282 C C 3.045 177.972 174.990 -0.105 0.000 1.262 282 C CA 0.910 59.847 59.018 -0.136 0.000 1.733 282 C CB -0.811 26.835 27.740 -0.157 0.000 2.010 282 C HN 0.640 nan 8.230 nan 0.000 0.483 283 A N 0.434 123.197 122.820 -0.094 0.000 1.873 283 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 283 A C 2.256 179.794 177.584 -0.075 0.000 1.186 283 A CA 1.440 53.430 52.037 -0.078 0.000 0.616 283 A CB -0.582 18.364 19.000 -0.090 0.000 0.823 283 A HN 0.741 nan 8.150 nan 0.000 0.442 284 R N -0.530 119.917 120.500 -0.088 0.000 2.276 284 R HA -0.021 4.318 4.340 -0.000 0.000 0.203 284 R C 1.789 178.035 176.300 -0.091 0.000 1.017 284 R CA 1.432 57.483 56.100 -0.083 0.000 1.010 284 R CB -0.225 30.025 30.300 -0.084 0.000 0.900 284 R HN 0.744 nan 8.270 nan 0.000 0.469 285 T N -2.815 111.673 114.554 -0.110 0.000 2.990 285 T HA 0.155 4.505 4.350 -0.000 0.000 0.249 285 T C 1.354 176.016 174.700 -0.063 0.000 1.039 285 T CA 0.022 62.062 62.100 -0.100 0.000 1.036 285 T CB 0.464 69.243 68.868 -0.148 0.000 0.994 285 T HN -0.008 nan 8.240 nan 0.000 0.489 286 E N 0.643 120.807 120.200 -0.060 0.000 2.606 286 E HA 0.289 4.638 4.350 -0.000 0.000 0.224 286 E C 1.373 177.959 176.600 -0.023 0.000 0.930 286 E CA 0.486 56.864 56.400 -0.037 0.000 1.125 286 E CB 0.894 30.571 29.700 -0.038 0.000 1.123 286 E HN 0.586 nan 8.360 nan 0.000 0.522 287 G N 2.649 111.430 108.800 -0.031 0.000 2.153 287 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 287 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 287 G C 0.215 175.109 174.900 -0.010 0.000 0.994 287 G CA 0.898 45.985 45.100 -0.023 0.000 0.698 287 G HN 0.283 nan 8.290 nan 0.000 0.521 288 M N 0.960 120.558 119.600 -0.004 0.000 2.114 288 M HA 0.692 5.172 4.480 -0.000 0.000 0.332 288 M C 0.047 176.368 176.300 0.035 0.000 1.014 288 M CA -0.841 54.483 55.300 0.038 0.000 0.956 288 M CB 0.631 33.276 32.600 0.075 0.000 1.551 288 M HN 0.089 nan 8.290 nan 0.000 0.427 289 L N 4.411 125.667 121.223 0.054 0.000 2.395 289 L HA 0.610 4.949 4.340 -0.000 0.000 0.269 289 L C 0.336 177.283 176.870 0.128 0.000 1.133 289 L CA -0.326 54.529 54.840 0.025 0.000 0.812 289 L CB 1.473 43.516 42.059 -0.028 0.000 1.125 289 L HN 0.779 nan 8.230 nan 0.000 0.452 290 T N -2.629 111.938 114.554 0.022 0.000 2.883 290 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 290 T C -1.110 173.591 174.700 0.002 0.000 1.117 290 T CA -1.072 61.040 62.100 0.020 0.000 1.006 290 T CB 2.191 71.017 68.868 -0.070 0.000 1.191 290 T HN 0.617 nan 8.240 nan 0.000 0.508 291 D N -0.022 120.399 120.400 0.035 0.000 2.384 291 D HA 0.350 4.990 4.640 -0.000 0.000 0.250 291 D C -2.067 174.209 176.300 -0.040 0.000 1.029 291 D CA -2.080 51.926 54.000 0.011 0.000 0.990 291 D CB 1.751 42.589 40.800 0.064 0.000 1.175 291 D HN 0.319 nan 8.370 nan 0.000 0.532 292 P HA -0.010 nan 4.420 nan 0.000 0.241 292 P C 1.187 178.269 177.300 -0.364 0.000 1.191 292 P CA 0.180 63.118 63.100 -0.270 0.000 0.771 292 P CB 0.515 31.918 31.700 -0.495 0.000 0.929 293 V N -2.034 117.664 119.914 -0.361 0.000 2.581 293 V HA -0.039 4.081 4.120 -0.000 0.000 0.240 293 V C 1.963 177.755 176.094 -0.503 0.000 1.054 293 V CA 1.468 63.456 62.300 -0.520 0.000 1.076 293 V CB -0.769 30.661 31.823 -0.654 0.000 0.748 293 V HN -0.056 nan 8.190 nan 0.000 0.474 294 Y N -0.049 120.250 120.300 -0.002 0.000 2.763 294 Y HA 0.223 4.773 4.550 -0.000 0.000 0.230 294 Y C 2.545 178.461 175.900 0.027 0.000 1.030 294 Y CA 0.128 58.251 58.100 0.038 0.000 1.462 294 Y CB -0.573 37.923 38.460 0.060 0.000 1.299 294 Y HN -0.032 nan 8.280 nan 0.000 0.491 295 E N 0.411 120.742 120.200 0.218 0.000 2.118 295 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 295 E C 2.339 178.997 176.600 0.096 0.000 0.992 295 E CA 1.204 57.675 56.400 0.118 0.000 0.804 295 E CB -0.906 28.788 29.700 -0.010 0.000 0.741 295 E HN 0.604 nan 8.360 nan 0.000 0.458 296 G N 1.526 110.356 108.800 0.050 0.000 2.432 296 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 296 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 296 G C 1.605 176.547 174.900 0.070 0.000 1.135 296 G CA 0.670 45.786 45.100 0.027 0.000 0.767 296 G HN 0.243 nan 8.290 nan 0.000 0.550 297 K N 0.805 121.257 120.400 0.086 0.000 2.062 297 K HA -0.041 4.278 4.320 -0.000 0.000 0.205 297 K C 2.964 179.613 176.600 0.081 0.000 1.051 297 K CA 1.372 57.734 56.287 0.125 0.000 0.941 297 K CB -0.097 32.468 32.500 0.109 0.000 0.719 297 K HN 0.447 nan 8.250 nan 0.000 0.440 298 S N 0.839 116.602 115.700 0.105 0.000 2.428 298 S HA -0.128 4.341 4.470 -0.000 0.000 0.230 298 S C 1.987 176.690 174.600 0.171 0.000 1.014 298 S CA 0.787 59.054 58.200 0.113 0.000 0.957 298 S CB -0.110 63.161 63.200 0.119 0.000 0.784 298 S HN 0.134 nan 8.310 nan 0.000 0.499 299 M N 2.189 121.874 119.600 0.142 0.000 2.132 299 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 299 M C 1.966 178.218 176.300 -0.080 0.000 1.065 299 M CA 1.853 57.101 55.300 -0.086 0.000 1.122 299 M CB -1.102 31.375 32.600 -0.205 0.000 1.365 299 M HN 0.584 nan 8.290 nan 0.000 0.411 300 H N -1.015 117.948 119.070 -0.178 0.000 2.319 300 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 300 H C 1.821 176.801 175.328 -0.580 0.000 1.092 300 H CA 1.305 57.211 56.048 -0.237 0.000 1.302 300 H CB -0.275 29.419 29.762 -0.113 0.000 1.373 300 H HN 0.516 nan 8.280 nan 0.000 0.497 301 G N 0.912 109.142 108.800 -0.951 0.000 2.480 301 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.216 301 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.216 301 G C 1.836 176.331 174.900 -0.674 0.000 1.200 301 G CA 0.865 44.930 45.100 -1.724 0.000 0.782 301 G HN 0.471 nan 8.290 nan 0.000 0.554 302 M N 0.047 119.509 119.600 -0.231 0.000 2.080 302 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 302 M C 2.550 178.864 176.300 0.023 0.000 1.068 302 M CA 1.595 56.913 55.300 0.030 0.000 1.109 302 M CB -0.280 32.394 32.600 0.123 0.000 1.342 302 M HN 0.262 nan 8.290 nan 0.000 0.405 303 I N 0.088 120.629 120.570 -0.048 0.000 2.208 303 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 303 I C 2.320 178.452 176.117 0.024 0.000 1.097 303 I CA 1.540 62.841 61.300 0.001 0.000 1.363 303 I CB -0.481 37.518 38.000 -0.002 0.000 1.051 303 I HN 0.374 nan 8.210 nan 0.000 0.413 304 E N 0.708 120.890 120.200 -0.029 0.000 2.110 304 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 304 E C 2.189 178.807 176.600 0.031 0.000 0.988 304 E CA 1.413 57.838 56.400 0.041 0.000 0.804 304 E CB -0.108 29.654 29.700 0.102 0.000 0.745 304 E HN 0.346 nan 8.360 nan 0.000 0.458 305 M N -0.961 118.619 119.600 -0.032 0.000 2.067 305 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 305 M C 2.140 178.425 176.300 -0.025 0.000 1.069 305 M CA 1.193 56.420 55.300 -0.121 0.000 1.117 305 M CB -0.218 32.181 32.600 -0.335 0.000 1.334 305 M HN 0.016 nan 8.290 nan 0.000 0.407 306 V N 0.160 120.178 119.914 0.173 0.000 2.392 306 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 306 V C 2.354 178.504 176.094 0.093 0.000 1.059 306 V CA 2.000 64.432 62.300 0.220 0.000 1.051 306 V CB -0.867 31.062 31.823 0.176 0.000 0.658 306 V HN 0.466 nan 8.190 nan 0.000 0.455 307 R N 0.455 120.993 120.500 0.064 0.000 2.092 307 R HA -0.103 4.236 4.340 -0.000 0.000 0.231 307 R C 1.754 178.070 176.300 0.027 0.000 1.119 307 R CA 1.531 57.657 56.100 0.044 0.000 0.970 307 R CB -0.132 30.200 30.300 0.054 0.000 0.864 307 R HN 0.510 nan 8.270 nan 0.000 0.440 308 N N -0.134 118.576 118.700 0.017 0.000 2.461 308 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 308 N C 0.412 175.911 175.510 -0.018 0.000 1.134 308 N CA 1.026 54.075 53.050 -0.001 0.000 0.878 308 N CB 0.824 39.307 38.487 -0.007 0.000 0.972 308 N HN 0.451 nan 8.380 nan 0.000 0.456 309 G N 1.155 109.950 108.800 -0.008 0.000 2.221 309 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 309 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 309 G C 0.674 175.547 174.900 -0.044 0.000 1.041 309 G CA 0.358 45.456 45.100 -0.004 0.000 0.807 309 G HN 0.431 nan 8.290 nan 0.000 0.502 310 E N -1.427 118.698 120.200 -0.125 0.000 2.285 310 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 310 E C 0.351 176.743 176.600 -0.346 0.000 0.997 310 E CA 0.208 56.453 56.400 -0.259 0.000 0.845 310 E CB 0.165 29.639 29.700 -0.377 0.000 0.782 310 E HN 0.541 nan 8.360 nan 0.000 0.491 311 F N 1.616 121.495 119.950 -0.118 0.000 2.404 311 F HA 0.263 4.790 4.527 -0.000 0.000 0.339 311 F C -1.839 173.932 175.800 -0.048 0.000 1.105 311 F CA -3.187 54.720 58.000 -0.155 0.000 1.087 311 F CB 0.654 39.570 39.000 -0.140 0.000 1.143 311 F HN -0.173 nan 8.300 nan 0.000 0.491 312 P HA 0.014 nan 4.420 nan 0.000 0.271 312 P C -0.529 176.840 177.300 0.115 0.000 1.218 312 P CA -0.362 62.825 63.100 0.145 0.000 0.780 312 P CB 0.676 32.474 31.700 0.164 0.000 0.901 313 E N 0.972 121.209 120.200 0.062 0.000 2.558 313 E HA 0.126 4.476 4.350 -0.000 0.000 0.255 313 E C 1.133 177.736 176.600 0.005 0.000 0.968 313 E CA 1.151 57.561 56.400 0.017 0.000 0.939 313 E CB -0.537 29.171 29.700 0.012 0.000 0.921 313 E HN 0.798 nan 8.360 nan 0.000 0.477 314 G N 2.993 111.748 108.800 -0.076 0.000 2.194 314 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.236 314 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.236 314 G C 0.295 175.188 174.900 -0.012 0.000 0.987 314 G CA 0.126 45.190 45.100 -0.059 0.000 0.635 314 G HN 0.591 nan 8.290 nan 0.000 0.520 315 S N 0.439 116.148 115.700 0.014 0.000 2.576 315 S HA 0.496 4.966 4.470 -0.000 0.000 0.272 315 S C 0.620 175.279 174.600 0.098 0.000 1.352 315 S CA 0.111 58.374 58.200 0.105 0.000 1.021 315 S CB 0.678 64.006 63.200 0.213 0.000 0.887 315 S HN 0.490 nan 8.310 nan 0.000 0.542 316 R N 1.129 121.735 120.500 0.177 0.000 2.388 316 R HA 0.431 4.771 4.340 -0.000 0.000 0.314 316 R C -1.556 174.930 176.300 0.310 0.000 0.959 316 R CA -0.451 55.839 56.100 0.318 0.000 0.851 316 R CB 1.292 31.740 30.300 0.247 0.000 1.168 316 R HN 0.312 nan 8.270 nan 0.000 0.472 317 V N 4.738 124.794 119.914 0.237 0.000 2.370 317 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 317 V C -0.322 175.873 176.094 0.168 0.000 1.029 317 V CA -0.848 61.505 62.300 0.089 0.000 0.870 317 V CB 1.579 33.238 31.823 -0.273 0.000 0.984 317 V HN 0.483 nan 8.190 nan 0.000 0.451 318 L N 6.552 127.780 121.223 0.008 0.000 2.270 318 L HA 0.425 4.764 4.340 -0.000 0.000 0.286 318 L C -0.678 176.231 176.870 0.064 0.000 1.059 318 L CA -0.301 54.440 54.840 -0.165 0.000 0.839 318 L CB 0.335 42.029 42.059 -0.607 0.000 1.221 318 L HN 0.649 nan 8.230 nan 0.000 0.431 319 Y N 4.650 124.971 120.300 0.035 0.000 2.359 319 Y HA 0.548 5.098 4.550 -0.000 0.000 0.334 319 Y C 0.231 176.198 175.900 0.111 0.000 1.058 319 Y CA -0.470 57.668 58.100 0.063 0.000 1.244 319 Y CB 0.944 39.433 38.460 0.048 0.000 1.187 319 Y HN 0.731 nan 8.280 nan 0.000 0.510 320 A N 6.552 129.147 122.820 -0.374 0.000 2.391 320 A HA 0.165 4.485 4.320 -0.000 0.000 0.316 320 A C -0.938 176.427 177.584 -0.365 0.000 1.381 320 A CA -0.500 51.435 52.037 -0.169 0.000 0.998 320 A CB -0.749 18.166 19.000 -0.142 0.000 1.147 320 A HN 0.978 nan 8.150 nan 0.000 0.545 321 H N 3.534 122.554 119.070 -0.084 0.000 3.004 321 H HA 0.331 4.886 4.556 -0.000 0.000 0.267 321 H C 0.475 175.836 175.328 0.055 0.000 1.165 321 H CA -0.569 55.517 56.048 0.063 0.000 1.450 321 H CB 0.338 30.266 29.762 0.277 0.000 1.488 321 H HN 0.662 nan 8.280 nan 0.000 0.478 322 L N 4.472 125.849 121.223 0.257 0.000 2.552 322 L HA 0.197 4.537 4.340 -0.000 0.000 0.227 322 L C 1.510 178.498 176.870 0.198 0.000 1.146 322 L CA 0.553 55.490 54.840 0.162 0.000 0.858 322 L CB -0.365 41.672 42.059 -0.037 0.000 0.969 322 L HN 0.989 nan 8.230 nan 0.000 0.451 323 G N -0.811 108.215 108.800 0.375 0.000 2.408 323 G HA2 0.122 4.082 3.960 -0.000 0.000 0.204 323 G HA3 0.122 4.082 3.960 -0.000 0.000 0.204 323 G C 0.516 175.563 174.900 0.244 0.000 1.186 323 G CA -0.481 44.733 45.100 0.189 0.000 1.139 323 G HN 0.421 nan 8.290 nan 0.000 0.563 324 G N -2.053 106.839 108.800 0.153 0.000 2.225 324 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.254 324 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.254 324 G C 1.693 176.674 174.900 0.135 0.000 0.988 324 G CA 1.617 46.827 45.100 0.183 0.000 0.625 324 G HN 1.908 nan 8.290 nan 0.000 0.527 325 V N 1.808 121.773 119.914 0.086 0.000 2.370 325 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 325 V C 0.821 176.888 176.094 -0.045 0.000 1.068 325 V CA 2.850 65.153 62.300 0.005 0.000 1.061 325 V CB -1.230 30.557 31.823 -0.060 0.000 0.656 325 V HN 0.442 nan 8.190 nan 0.000 0.455 326 P HA -0.148 nan 4.420 nan 0.000 0.219 326 P C 1.565 178.886 177.300 0.035 0.000 1.146 326 P CA 1.748 64.806 63.100 -0.071 0.000 0.808 326 P CB -0.153 31.512 31.700 -0.059 0.000 0.779 327 A N -0.848 122.029 122.820 0.094 0.000 2.125 327 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 327 A C 1.946 179.704 177.584 0.290 0.000 1.156 327 A CA 0.966 53.111 52.037 0.181 0.000 0.671 327 A CB -1.488 17.650 19.000 0.229 0.000 0.794 327 A HN 0.080 nan 8.150 nan 0.000 0.459 328 L N 0.883 122.220 121.223 0.190 0.000 2.089 328 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 328 L C 1.968 179.010 176.870 0.287 0.000 1.079 328 L CA 1.732 56.700 54.840 0.212 0.000 0.758 328 L CB -1.122 40.939 42.059 0.004 0.000 0.891 328 L HN 0.461 nan 8.230 nan 0.000 0.433 329 N N -0.518 118.291 118.700 0.181 0.000 2.289 329 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 329 N C 1.599 177.223 175.510 0.190 0.000 1.016 329 N CA 1.354 54.498 53.050 0.156 0.000 0.872 329 N CB -0.211 38.329 38.487 0.088 0.000 0.973 329 N HN 0.469 nan 8.380 nan 0.000 0.433 330 G N -1.250 107.673 108.800 0.204 0.000 2.920 330 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.208 330 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.208 330 G C 0.135 175.060 174.900 0.043 0.000 1.159 330 G CA 0.031 45.230 45.100 0.165 0.000 0.784 330 G HN 0.306 nan 8.290 nan 0.000 0.535 331 Y N 0.677 121.183 120.300 0.344 0.000 2.699 331 Y HA 0.179 4.729 4.550 -0.000 0.000 0.282 331 Y C 2.048 178.153 175.900 0.342 0.000 1.058 331 Y CA -0.328 57.975 58.100 0.339 0.000 1.194 331 Y CB 0.464 39.070 38.460 0.244 0.000 1.193 331 Y HN 0.214 nan 8.280 nan 0.000 0.562 332 S N -1.043 114.881 115.700 0.374 0.000 2.399 332 S HA -0.238 4.232 4.470 -0.000 0.000 0.231 332 S C 1.831 176.595 174.600 0.274 0.000 1.022 332 S CA 0.962 59.349 58.200 0.311 0.000 0.983 332 S CB -0.523 62.809 63.200 0.220 0.000 0.803 332 S HN 0.510 nan 8.310 nan 0.000 0.480 333 F N 2.133 122.165 119.950 0.136 0.000 2.146 333 F HA 0.191 4.718 4.527 -0.000 0.000 0.298 333 F C 1.949 177.773 175.800 0.040 0.000 1.096 333 F CA 0.892 58.937 58.000 0.074 0.000 1.275 333 F CB -0.322 38.703 39.000 0.040 0.000 1.008 333 F HN 0.128 nan 8.300 nan 0.000 0.480 334 I N -0.872 119.751 120.570 0.087 0.000 2.335 334 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 334 I C 1.264 177.173 176.117 -0.346 0.000 1.129 334 I CA 1.249 62.437 61.300 -0.187 0.000 1.402 334 I CB -0.377 37.420 38.000 -0.338 0.000 1.069 334 I HN 0.047 nan 8.210 nan 0.000 0.424 335 F N 0.736 120.688 119.950 0.002 0.000 2.664 335 F HA 0.144 4.671 4.527 -0.000 0.000 0.303 335 F C 2.103 177.864 175.800 -0.066 0.000 1.092 335 F CA -0.294 57.691 58.000 -0.025 0.000 1.305 335 F CB -0.427 38.583 39.000 0.016 0.000 1.054 335 F HN 0.007 nan 8.300 nan 0.000 0.565 336 R N -0.147 120.350 120.500 -0.005 0.000 2.170 336 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 336 R C -0.124 176.150 176.300 -0.043 0.000 1.145 336 R CA 1.944 58.005 56.100 -0.066 0.000 0.984 336 R CB -0.460 29.692 30.300 -0.247 0.000 0.869 336 R HN 0.157 nan 8.270 nan 0.000 0.455 337 D N 0.239 120.616 120.400 -0.038 0.000 2.571 337 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 337 D C 0.289 176.599 176.300 0.017 0.000 1.267 337 D CA 0.740 54.727 54.000 -0.022 0.000 0.823 337 D CB 1.226 41.996 40.800 -0.050 0.000 1.056 337 D HN 0.486 nan 8.370 nan 0.000 0.494 338 G N 0.000 108.841 108.800 0.068 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.154 45.100 0.091 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925