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 3lrj_1_D DATA FIRST_RESID 11 DATA SEQUENCE TPFERVELAL DALREGRGVM VLDDXXXENE GDMIFPAETM TVEQMALTIR DATA SEQUENCE HGSGIVCLCI TEDRRKQLDL PMMVENNTSA YGTGFTVTIE AAEGVTTGVS DATA SEQUENCE AADRVTTVRA AIKDGAKPSD LNRPGHVFPL RAQAGGVLTR GGHTEATIDL DATA SEQUENCE MTLAGFKPAG VLCELTNDDG TMARAPECIA FAGQHNMAVV TIEDLVAYRQ DATA SEQUENCE AH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.712 174.700 0.020 0.000 1.109 11 T CA 0.000 62.136 62.100 0.061 0.000 1.349 11 T CB 0.000 68.957 68.868 0.148 0.000 0.612 12 P HA -0.061 nan 4.420 nan 0.000 0.214 12 P C 1.315 178.545 177.300 -0.116 0.000 1.169 12 P CA 1.487 64.467 63.100 -0.200 0.000 0.908 12 P CB -0.231 31.187 31.700 -0.470 0.000 0.791 13 F N -0.107 119.953 119.950 0.183 0.000 2.126 13 F HA -0.147 4.395 4.527 0.024 0.000 0.299 13 F C 2.384 178.307 175.800 0.206 0.000 1.096 13 F CA 1.350 59.538 58.000 0.313 0.000 1.255 13 F CB -1.414 37.730 39.000 0.240 0.000 0.997 13 F HN 0.015 nan 8.300 nan 0.000 0.479 14 E N 0.157 120.526 120.200 0.282 0.000 2.031 14 E HA -0.201 4.163 4.350 0.024 0.000 0.193 14 E C 2.360 179.012 176.600 0.087 0.000 0.994 14 E CA 1.173 57.670 56.400 0.162 0.000 0.800 14 E CB -0.237 29.532 29.700 0.116 0.000 0.752 14 E HN 0.372 nan 8.360 nan 0.000 0.447 15 R N 0.452 120.982 120.500 0.051 0.000 2.091 15 R HA -0.141 4.214 4.340 0.024 0.000 0.238 15 R C 2.479 178.758 176.300 -0.034 0.000 1.136 15 R CA 1.281 57.382 56.100 0.001 0.000 0.959 15 R CB -0.464 29.825 30.300 -0.018 0.000 0.856 15 R HN 0.074 nan 8.270 nan 0.000 0.437 16 V N 0.971 120.854 119.914 -0.053 0.000 2.261 16 V HA -0.252 3.882 4.120 0.024 0.000 0.246 16 V C 2.019 177.994 176.094 -0.198 0.000 1.047 16 V CA 1.993 64.179 62.300 -0.190 0.000 1.015 16 V CB -0.430 31.155 31.823 -0.397 0.000 0.642 16 V HN 0.296 nan 8.190 nan 0.000 0.446 17 E N -0.452 119.694 120.200 -0.091 0.000 2.110 17 E HA -0.189 4.175 4.350 0.024 0.000 0.193 17 E C 2.001 178.585 176.600 -0.026 0.000 0.988 17 E CA 0.804 57.178 56.400 -0.042 0.000 0.804 17 E CB -0.211 29.539 29.700 0.083 0.000 0.745 17 E HN 0.292 nan 8.360 nan 0.000 0.458 18 L N 0.153 121.370 121.223 -0.011 0.000 2.083 18 L HA -0.070 4.284 4.340 0.024 0.000 0.209 18 L C 2.031 178.886 176.870 -0.026 0.000 1.083 18 L CA 1.853 56.688 54.840 -0.009 0.000 0.752 18 L CB -1.044 41.014 42.059 -0.001 0.000 0.899 18 L HN 0.131 nan 8.230 nan 0.000 0.433 19 A N -1.098 121.692 122.820 -0.049 0.000 1.873 19 A HA -0.163 4.171 4.320 0.024 0.000 0.215 19 A C 2.090 179.646 177.584 -0.047 0.000 1.186 19 A CA 1.423 53.424 52.037 -0.059 0.000 0.616 19 A CB -0.709 18.241 19.000 -0.083 0.000 0.823 19 A HN 0.332 nan 8.150 nan 0.000 0.442 20 L N 0.403 121.590 121.223 -0.060 0.000 2.129 20 L HA -0.209 4.146 4.340 0.024 0.000 0.212 20 L C 1.827 178.703 176.870 0.010 0.000 1.087 20 L CA 1.950 56.772 54.840 -0.030 0.000 0.757 20 L CB -0.918 41.100 42.059 -0.068 0.000 0.896 20 L HN 0.342 nan 8.230 nan 0.000 0.434 21 D N -0.609 119.791 120.400 -0.001 0.000 2.077 21 D HA -0.111 4.544 4.640 0.024 0.000 0.196 21 D C 2.282 178.599 176.300 0.028 0.000 0.986 21 D CA 1.466 55.474 54.000 0.013 0.000 0.829 21 D CB -0.388 40.415 40.800 0.006 0.000 0.983 21 D HN 0.233 nan 8.370 nan 0.000 0.453 22 A N 1.134 123.960 122.820 0.009 0.000 1.909 22 A HA -0.259 4.076 4.320 0.024 0.000 0.221 22 A C 2.400 180.003 177.584 0.032 0.000 1.223 22 A CA 1.731 53.770 52.037 0.004 0.000 0.658 22 A CB -1.169 17.812 19.000 -0.032 0.000 0.831 22 A HN 0.282 nan 8.150 nan 0.000 0.462 23 L N -1.545 119.706 121.223 0.047 0.000 2.013 23 L HA -0.256 4.099 4.340 0.024 0.000 0.212 23 L C 2.938 179.982 176.870 0.291 0.000 1.073 23 L CA 1.968 56.881 54.840 0.122 0.000 0.753 23 L CB -0.588 41.572 42.059 0.168 0.000 0.890 23 L HN 0.417 nan 8.230 nan 0.000 0.432 24 R N 0.208 120.854 120.500 0.244 0.000 2.092 24 R HA -0.130 4.225 4.340 0.024 0.000 0.231 24 R C 1.763 178.151 176.300 0.146 0.000 1.119 24 R CA 1.058 57.274 56.100 0.193 0.000 0.970 24 R CB -0.197 30.127 30.300 0.040 0.000 0.864 24 R HN 0.466 nan 8.270 nan 0.000 0.440 25 E N -0.126 120.135 120.200 0.102 0.000 2.526 25 E HA 0.025 4.389 4.350 0.024 0.000 0.198 25 E C 0.630 177.288 176.600 0.096 0.000 1.091 25 E CA 0.332 56.779 56.400 0.078 0.000 0.880 25 E CB 0.196 29.926 29.700 0.049 0.000 0.873 25 E HN 0.481 nan 8.360 nan 0.000 0.527 26 G N 1.897 110.779 108.800 0.137 0.000 2.221 26 G HA2 -0.346 3.628 3.960 0.024 0.000 0.265 26 G HA3 -0.346 3.628 3.960 0.024 0.000 0.265 26 G C 0.086 175.061 174.900 0.125 0.000 1.041 26 G CA 0.339 45.521 45.100 0.136 0.000 0.807 26 G HN 0.186 nan 8.290 nan 0.000 0.502 27 R N -0.686 119.862 120.500 0.080 0.000 2.705 27 R HA 0.660 5.014 4.340 0.024 0.000 0.246 27 R C 0.934 177.183 176.300 -0.085 0.000 1.142 27 R CA -0.196 55.934 56.100 0.050 0.000 1.114 27 R CB 0.710 31.018 30.300 0.013 0.000 1.256 27 R HN 0.275 nan 8.270 nan 0.000 0.536 28 G N -0.204 108.457 108.800 -0.232 0.000 2.437 28 G HA2 0.489 4.464 3.960 0.024 0.000 0.319 28 G HA3 0.489 4.464 3.960 0.024 0.000 0.319 28 G C -1.068 173.590 174.900 -0.404 0.000 1.158 28 G CA -0.427 44.244 45.100 -0.715 0.000 0.899 28 G HN 0.224 nan 8.290 nan 0.000 0.502 29 V N 1.529 121.186 119.914 -0.428 0.000 2.604 29 V HA 0.414 4.549 4.120 0.024 0.000 0.305 29 V C -0.272 175.722 176.094 -0.166 0.000 1.043 29 V CA -0.762 61.406 62.300 -0.221 0.000 0.888 29 V CB 1.838 33.563 31.823 -0.164 0.000 0.995 29 V HN 0.764 nan 8.190 nan 0.000 0.429 30 M N 6.412 125.966 119.600 -0.076 0.000 2.111 30 M HA 0.438 4.933 4.480 0.024 0.000 0.351 30 M C -0.949 175.349 176.300 -0.003 0.000 1.214 30 M CA -0.048 55.245 55.300 -0.011 0.000 1.120 30 M CB 0.647 33.270 32.600 0.038 0.000 1.443 30 M HN 0.358 nan 8.290 nan 0.000 0.429 31 V N 7.371 127.297 119.914 0.019 0.000 2.406 31 V HA 0.415 4.549 4.120 0.024 0.000 0.272 31 V C 0.036 176.189 176.094 0.097 0.000 1.043 31 V CA -0.419 61.903 62.300 0.038 0.000 0.915 31 V CB 0.454 32.312 31.823 0.058 0.000 0.988 31 V HN 0.781 nan 8.190 nan 0.000 0.466 32 L N 5.177 126.416 121.223 0.026 0.000 2.303 32 L HA 0.847 5.202 4.340 0.024 0.000 0.266 32 L C -0.438 176.399 176.870 -0.054 0.000 1.011 32 L CA -0.707 54.158 54.840 0.043 0.000 0.818 32 L CB 2.122 44.197 42.059 0.026 0.000 1.326 32 L HN 0.748 nan 8.230 nan 0.000 0.435 33 D N -1.917 118.461 120.400 -0.036 0.000 3.103 33 D HA 0.412 5.067 4.640 0.024 0.000 0.337 33 D C -1.433 174.857 176.300 -0.016 0.000 1.356 33 D CA -0.461 53.496 54.000 -0.072 0.000 0.951 33 D CB 0.993 41.688 40.800 -0.175 0.000 1.438 33 D HN 0.247 nan 8.370 nan 0.000 0.562 39 N N 1.406 120.132 118.700 0.043 0.000 2.681 39 N HA -0.177 4.577 4.740 0.024 0.000 0.265 39 N C -1.355 174.166 175.510 0.019 0.000 1.157 39 N CA 1.162 54.231 53.050 0.032 0.000 0.674 39 N CB -0.229 38.275 38.487 0.027 0.000 0.887 39 N HN 0.313 nan 8.380 nan 0.000 0.557 40 E N 0.479 120.700 120.200 0.034 0.000 2.649 40 E HA 0.440 4.805 4.350 0.024 0.000 0.308 40 E C -0.926 175.696 176.600 0.037 0.000 1.017 40 E CA -0.453 55.944 56.400 -0.005 0.000 0.848 40 E CB 0.959 30.622 29.700 -0.063 0.000 1.240 40 E HN 0.326 nan 8.360 nan 0.000 0.421 41 G N 2.571 111.361 108.800 -0.016 0.000 2.416 41 G HA2 0.517 4.491 3.960 0.024 0.000 0.324 41 G HA3 0.517 4.491 3.960 0.024 0.000 0.324 41 G C -1.118 173.744 174.900 -0.064 0.000 1.194 41 G CA -0.463 44.646 45.100 0.015 0.000 0.922 41 G HN 0.386 nan 8.290 nan 0.000 0.467 42 D N 2.081 122.461 120.400 -0.033 0.000 2.381 42 D HA 0.327 4.982 4.640 0.024 0.000 0.235 42 D C 0.527 176.825 176.300 -0.004 0.000 1.068 42 D CA -0.171 53.784 54.000 -0.076 0.000 0.832 42 D CB 1.568 42.284 40.800 -0.139 0.000 1.101 42 D HN 0.246 nan 8.370 nan 0.000 0.515 43 M N 2.656 122.266 119.600 0.017 0.000 2.252 43 M HA 0.225 4.720 4.480 0.024 0.000 0.348 43 M C 0.374 176.683 176.300 0.015 0.000 1.334 43 M CA 0.394 55.716 55.300 0.037 0.000 1.071 43 M CB 0.215 32.939 32.600 0.208 0.000 1.763 43 M HN 0.397 nan 8.290 nan 0.000 0.452 44 I N -0.598 119.865 120.570 -0.179 0.000 2.865 44 I HA 0.803 4.988 4.170 0.024 0.000 0.302 44 I C -1.764 174.107 176.117 -0.411 0.000 1.140 44 I CA -0.857 60.380 61.300 -0.106 0.000 1.021 44 I CB 2.223 40.185 38.000 -0.063 0.000 1.233 44 I HN 0.503 nan 8.210 nan 0.000 0.427 45 F N 2.167 122.079 119.950 -0.063 0.000 2.599 45 F HA 0.627 5.168 4.527 0.023 0.000 0.311 45 F C -2.546 173.141 175.800 -0.189 0.000 1.076 45 F CA -2.399 55.538 58.000 -0.105 0.000 0.937 45 F CB 1.793 40.746 39.000 -0.078 0.000 1.282 45 F HN 0.233 nan 8.300 nan 0.000 0.460 46 P HA 0.074 nan 4.420 nan 0.000 0.263 46 P C 0.123 177.306 177.300 -0.195 0.000 1.195 46 P CA 0.372 63.208 63.100 -0.440 0.000 0.762 46 P CB 0.793 31.908 31.700 -0.974 0.000 0.799 47 A N 4.753 127.485 122.820 -0.146 0.000 1.948 47 A HA -0.251 4.084 4.320 0.024 0.000 0.220 47 A C 1.745 179.291 177.584 -0.063 0.000 1.177 47 A CA 1.666 53.664 52.037 -0.066 0.000 0.636 47 A CB -0.882 18.096 19.000 -0.037 0.000 0.815 47 A HN 0.624 nan 8.150 nan 0.000 0.449 48 E N -0.743 119.405 120.200 -0.087 0.000 2.208 48 E HA -0.108 4.257 4.350 0.024 0.000 0.193 48 E C 1.864 178.473 176.600 0.015 0.000 0.988 48 E CA 1.473 57.873 56.400 0.001 0.000 0.828 48 E CB -0.328 29.434 29.700 0.104 0.000 0.763 48 E HN 0.832 nan 8.360 nan 0.000 0.478 49 T N -1.774 112.763 114.554 -0.028 0.000 3.014 49 T HA 0.163 4.528 4.350 0.024 0.000 0.250 49 T C 0.904 175.609 174.700 0.007 0.000 1.060 49 T CA -0.372 61.742 62.100 0.025 0.000 1.040 49 T CB 0.047 68.951 68.868 0.060 0.000 0.971 49 T HN -0.061 nan 8.240 nan 0.000 0.497 50 M N 4.133 123.716 119.600 -0.027 0.000 2.248 50 M HA 0.208 4.703 4.480 0.024 0.000 0.345 50 M C 0.292 176.533 176.300 -0.098 0.000 1.243 50 M CA 0.230 55.477 55.300 -0.088 0.000 1.090 50 M CB 0.650 33.159 32.600 -0.151 0.000 1.683 50 M HN 0.446 nan 8.290 nan 0.000 0.450 51 T N 1.110 115.586 114.554 -0.130 0.000 2.943 51 T HA 0.375 4.739 4.350 0.024 0.000 0.284 51 T C 0.992 175.617 174.700 -0.124 0.000 1.015 51 T CA -1.174 60.869 62.100 -0.095 0.000 1.042 51 T CB 1.339 70.172 68.868 -0.058 0.000 1.055 51 T HN 0.511 nan 8.240 nan 0.000 0.500 52 V N 1.322 121.187 119.914 -0.082 0.000 2.332 52 V HA -0.171 3.964 4.120 0.024 0.000 0.248 52 V C 2.810 178.855 176.094 -0.082 0.000 1.055 52 V CA 2.439 64.692 62.300 -0.078 0.000 1.038 52 V CB -1.122 30.671 31.823 -0.050 0.000 0.651 52 V HN 1.100 nan 8.190 nan 0.000 0.450 53 E N -0.052 120.110 120.200 -0.064 0.000 2.097 53 E HA -0.315 4.050 4.350 0.024 0.000 0.196 53 E C 2.243 178.796 176.600 -0.079 0.000 1.000 53 E CA 1.902 58.274 56.400 -0.046 0.000 0.804 53 E CB -0.102 29.587 29.700 -0.018 0.000 0.740 53 E HN 0.733 nan 8.360 nan 0.000 0.454 54 Q N -0.421 119.283 119.800 -0.160 0.000 2.083 54 Q HA -0.153 4.202 4.340 0.024 0.000 0.198 54 Q C 2.183 177.968 176.000 -0.360 0.000 0.969 54 Q CA 1.432 57.041 55.803 -0.322 0.000 0.838 54 Q CB -0.171 28.199 28.738 -0.613 0.000 0.900 54 Q HN 0.299 nan 8.270 nan 0.000 0.436 55 M N 1.147 120.574 119.600 -0.287 0.000 2.108 55 M HA -0.130 4.365 4.480 0.024 0.000 0.261 55 M C 1.983 178.221 176.300 -0.104 0.000 1.066 55 M CA 1.886 57.070 55.300 -0.193 0.000 1.107 55 M CB -0.542 31.976 32.600 -0.136 0.000 1.356 55 M HN 0.154 nan 8.290 nan 0.000 0.406 56 A N 0.064 122.836 122.820 -0.081 0.000 1.865 56 A HA -0.161 4.174 4.320 0.024 0.000 0.217 56 A C 2.165 179.740 177.584 -0.016 0.000 1.191 56 A CA 1.967 53.980 52.037 -0.041 0.000 0.623 56 A CB -1.382 17.601 19.000 -0.029 0.000 0.826 56 A HN 0.611 nan 8.150 nan 0.000 0.444 57 L N -0.032 121.188 121.223 -0.005 0.000 2.043 57 L HA -0.149 4.206 4.340 0.024 0.000 0.212 57 L C 2.606 179.542 176.870 0.110 0.000 1.075 57 L CA 3.033 57.919 54.840 0.077 0.000 0.752 57 L CB -0.994 41.100 42.059 0.059 0.000 0.891 57 L HN 0.501 nan 8.230 nan 0.000 0.432 58 T N -1.908 112.671 114.554 0.041 0.000 2.942 58 T HA -0.068 4.297 4.350 0.024 0.000 0.265 58 T C 1.941 176.660 174.700 0.031 0.000 1.062 58 T CA 1.339 63.480 62.100 0.068 0.000 1.139 58 T CB -0.378 68.531 68.868 0.068 0.000 0.883 58 T HN 0.408 nan 8.240 nan 0.000 0.468 59 I N 0.695 121.267 120.570 0.004 0.000 2.353 59 I HA 0.021 4.205 4.170 0.024 0.000 0.248 59 I C 2.818 178.912 176.117 -0.040 0.000 1.119 59 I CA 0.972 62.268 61.300 -0.007 0.000 1.417 59 I CB -0.326 37.668 38.000 -0.011 0.000 1.078 59 I HN 0.194 nan 8.210 nan 0.000 0.421 60 R N 0.790 121.256 120.500 -0.057 0.000 2.115 60 R HA -0.140 4.214 4.340 0.024 0.000 0.230 60 R C 1.321 177.414 176.300 -0.346 0.000 1.111 60 R CA 1.935 57.929 56.100 -0.177 0.000 0.976 60 R CB -0.393 29.808 30.300 -0.164 0.000 0.870 60 R HN 0.443 nan 8.270 nan 0.000 0.445 61 H N -1.976 117.064 119.070 -0.050 0.000 3.233 61 H HA 0.408 4.978 4.556 0.024 0.000 0.263 61 H C 0.365 175.588 175.328 -0.175 0.000 1.168 61 H CA 0.112 56.077 56.048 -0.138 0.000 1.159 61 H CB 1.025 30.631 29.762 -0.260 0.000 1.593 61 H HN 0.291 nan 8.280 nan 0.000 0.580 62 G N -0.123 108.669 108.800 -0.014 0.000 2.543 62 G HA2 0.166 4.141 3.960 0.024 0.000 0.290 62 G HA3 0.166 4.141 3.960 0.024 0.000 0.290 62 G C 1.135 176.009 174.900 -0.044 0.000 1.310 62 G CA 0.026 45.104 45.100 -0.036 0.000 1.025 62 G HN 0.307 nan 8.290 nan 0.000 0.502 63 S N -1.738 113.933 115.700 -0.048 0.000 2.547 63 S HA 0.173 4.657 4.470 0.024 0.000 0.235 63 S C 2.046 176.625 174.600 -0.035 0.000 0.980 63 S CA 1.110 59.279 58.200 -0.052 0.000 0.941 63 S CB -0.312 62.847 63.200 -0.068 0.000 0.763 63 S HN 2.336 nan 8.310 nan 0.000 0.532 64 G N 1.331 110.125 108.800 -0.010 0.000 2.212 64 G HA2 -0.279 3.696 3.960 0.024 0.000 0.266 64 G HA3 -0.279 3.696 3.960 0.024 0.000 0.266 64 G C 0.160 175.097 174.900 0.062 0.000 0.978 64 G CA 0.389 45.503 45.100 0.025 0.000 0.632 64 G HN 0.672 nan 8.290 nan 0.000 0.537 65 I N 2.023 122.587 120.570 -0.011 0.000 2.243 65 I HA 0.300 4.485 4.170 0.024 0.000 0.297 65 I C 0.315 176.463 176.117 0.053 0.000 1.161 65 I CA -0.476 60.763 61.300 -0.103 0.000 1.298 65 I CB 0.829 38.650 38.000 -0.298 0.000 1.475 65 I HN -0.118 nan 8.210 nan 0.000 0.561 66 V N 5.356 125.448 119.914 0.297 0.000 2.348 66 V HA 0.177 4.312 4.120 0.024 0.000 0.270 66 V C 0.285 176.593 176.094 0.356 0.000 1.037 66 V CA -0.402 62.051 62.300 0.255 0.000 0.872 66 V CB 0.773 32.700 31.823 0.175 0.000 1.002 66 V HN 0.732 nan 8.190 nan 0.000 0.464 67 C N 5.747 125.187 119.300 0.234 0.000 2.370 67 C HA 0.615 5.090 4.460 0.024 0.000 0.354 67 C C 0.202 175.261 174.990 0.115 0.000 1.218 67 C CA -0.745 58.403 59.018 0.217 0.000 2.154 67 C CB 1.041 28.850 27.740 0.115 0.000 2.391 67 C HN 0.765 nan 8.230 nan 0.000 0.540 68 L N 3.322 124.602 121.223 0.095 0.000 2.335 68 L HA 0.432 4.787 4.340 0.024 0.000 0.268 68 L C -0.178 176.706 176.870 0.023 0.000 1.037 68 L CA 0.013 54.882 54.840 0.048 0.000 0.895 68 L CB -0.281 41.800 42.059 0.036 0.000 1.266 68 L HN 0.857 nan 8.230 nan 0.000 0.439 69 C N 6.086 125.390 119.300 0.008 0.000 2.590 69 C HA 0.355 4.830 4.460 0.024 0.000 0.411 69 C C 0.764 175.753 174.990 -0.001 0.000 1.420 69 C CA -0.415 58.597 59.018 -0.010 0.000 1.643 69 C CB -1.937 25.796 27.740 -0.012 0.000 2.528 69 C HN 0.807 nan 8.230 nan 0.000 0.606 70 I N 1.144 121.713 120.570 -0.002 0.000 3.343 70 I HA 0.774 4.959 4.170 0.024 0.000 0.315 70 I C 0.070 176.191 176.117 0.007 0.000 1.153 70 I CA -0.536 60.768 61.300 0.007 0.000 0.952 70 I CB 1.948 39.955 38.000 0.012 0.000 1.287 70 I HN 0.520 nan 8.210 nan 0.000 0.472 71 T N -1.963 112.598 114.554 0.013 0.000 2.927 71 T HA 0.287 4.652 4.350 0.024 0.000 0.281 71 T C 0.704 175.412 174.700 0.014 0.000 0.998 71 T CA -0.091 62.017 62.100 0.013 0.000 1.019 71 T CB 1.833 70.711 68.868 0.018 0.000 1.061 71 T HN 0.856 nan 8.240 nan 0.000 0.518 72 E N 0.401 120.609 120.200 0.013 0.000 2.209 72 E HA -0.194 4.171 4.350 0.024 0.000 0.196 72 E C 1.359 177.968 176.600 0.015 0.000 0.993 72 E CA 1.771 58.180 56.400 0.014 0.000 0.819 72 E CB -0.375 29.334 29.700 0.014 0.000 0.745 72 E HN 0.693 nan 8.360 nan 0.000 0.477 73 D N -0.711 119.698 120.400 0.016 0.000 2.183 73 D HA -0.082 4.573 4.640 0.024 0.000 0.205 73 D C 1.937 178.246 176.300 0.016 0.000 0.962 73 D CA 0.736 54.745 54.000 0.016 0.000 0.849 73 D CB -0.124 40.686 40.800 0.016 0.000 0.978 73 D HN 0.061 nan 8.370 nan 0.000 0.488 74 R N 1.804 122.314 120.500 0.017 0.000 2.096 74 R HA -0.058 4.296 4.340 0.024 0.000 0.235 74 R C 2.071 178.381 176.300 0.016 0.000 1.127 74 R CA 1.086 57.196 56.100 0.017 0.000 0.968 74 R CB -0.378 29.933 30.300 0.018 0.000 0.861 74 R HN 0.010 nan 8.270 nan 0.000 0.440 75 R N 0.503 121.013 120.500 0.017 0.000 2.073 75 R HA -0.099 4.256 4.340 0.024 0.000 0.234 75 R C 1.757 178.067 176.300 0.017 0.000 1.134 75 R CA 1.846 57.957 56.100 0.018 0.000 0.952 75 R CB -0.107 30.204 30.300 0.020 0.000 0.850 75 R HN 0.198 nan 8.270 nan 0.000 0.433 76 K N 0.200 120.610 120.400 0.016 0.000 2.097 76 K HA -0.191 4.144 4.320 0.024 0.000 0.205 76 K C 2.209 178.817 176.600 0.013 0.000 1.050 76 K CA 1.399 57.694 56.287 0.014 0.000 0.938 76 K CB -0.096 32.412 32.500 0.014 0.000 0.718 76 K HN 0.299 nan 8.250 nan 0.000 0.442 77 Q N 0.905 120.713 119.800 0.013 0.000 2.050 77 Q HA -0.142 4.213 4.340 0.024 0.000 0.202 77 Q C 1.838 177.845 176.000 0.011 0.000 0.980 77 Q CA 1.320 57.130 55.803 0.012 0.000 0.840 77 Q CB 0.065 28.811 28.738 0.013 0.000 0.898 77 Q HN 0.289 nan 8.270 nan 0.000 0.424 78 L N 0.031 121.261 121.223 0.012 0.000 2.492 78 L HA 0.028 4.383 4.340 0.024 0.000 0.223 78 L C 0.151 177.027 176.870 0.010 0.000 1.132 78 L CA 0.186 55.033 54.840 0.010 0.000 0.850 78 L CB 0.118 42.183 42.059 0.011 0.000 0.966 78 L HN 0.284 nan 8.230 nan 0.000 0.454 79 D N 0.982 121.390 120.400 0.012 0.000 2.760 79 D HA -0.187 4.468 4.640 0.024 0.000 0.244 79 D C -0.750 175.559 176.300 0.014 0.000 1.123 79 D CA 0.494 54.502 54.000 0.012 0.000 0.719 79 D CB -1.060 39.745 40.800 0.010 0.000 1.045 79 D HN 0.135 nan 8.370 nan 0.000 0.426 80 L N 1.216 122.450 121.223 0.018 0.000 2.295 80 L HA 0.534 4.888 4.340 0.024 0.000 0.281 80 L C -1.843 175.043 176.870 0.028 0.000 1.018 80 L CA -1.867 52.987 54.840 0.023 0.000 0.841 80 L CB 1.470 43.545 42.059 0.027 0.000 1.218 80 L HN -0.027 nan 8.230 nan 0.000 0.424 81 P HA 0.119 nan 4.420 nan 0.000 0.272 81 P C -0.345 176.980 177.300 0.043 0.000 1.230 81 P CA -0.441 62.678 63.100 0.030 0.000 0.788 81 P CB 0.449 32.164 31.700 0.025 0.000 0.949 82 M N 2.524 122.151 119.600 0.045 0.000 2.238 82 M HA 0.072 4.567 4.480 0.024 0.000 0.350 82 M C 1.716 178.054 176.300 0.063 0.000 1.321 82 M CA 0.346 55.682 55.300 0.061 0.000 1.097 82 M CB -0.256 32.377 32.600 0.054 0.000 1.713 82 M HN 0.570 nan 8.290 nan 0.000 0.455 83 M N 3.868 123.521 119.600 0.087 0.000 2.088 83 M HA -0.141 4.354 4.480 0.024 0.000 0.256 83 M C 0.388 176.717 176.300 0.050 0.000 1.071 83 M CA 1.741 57.084 55.300 0.071 0.000 1.097 83 M CB 0.236 32.891 32.600 0.092 0.000 1.315 83 M HN 0.531 nan 8.290 nan 0.000 0.406 84 V N -1.079 118.870 119.914 0.058 0.000 2.581 84 V HA 0.289 4.423 4.120 0.024 0.000 0.303 84 V C 0.664 176.781 176.094 0.039 0.000 1.041 84 V CA -0.529 61.795 62.300 0.041 0.000 0.907 84 V CB 1.478 33.326 31.823 0.043 0.000 0.994 84 V HN 0.609 nan 8.190 nan 0.000 0.442 85 E N 3.046 123.263 120.200 0.028 0.000 2.072 85 E HA -0.121 4.244 4.350 0.024 0.000 0.190 85 E C 0.630 177.245 176.600 0.025 0.000 0.982 85 E CA 1.156 57.571 56.400 0.025 0.000 0.803 85 E CB -0.018 29.693 29.700 0.018 0.000 0.755 85 E HN 0.735 nan 8.360 nan 0.000 0.453 86 N N 1.558 120.272 118.700 0.023 0.000 2.626 86 N HA 0.032 4.786 4.740 0.024 0.000 0.242 86 N C -1.324 174.203 175.510 0.027 0.000 1.005 86 N CA -0.560 52.503 53.050 0.022 0.000 0.905 86 N CB 0.741 39.237 38.487 0.015 0.000 1.128 86 N HN 0.029 nan 8.380 nan 0.000 0.512 87 N N 1.964 120.686 118.700 0.036 0.000 2.438 87 N HA -0.022 4.733 4.740 0.024 0.000 0.267 87 N C 0.322 175.853 175.510 0.036 0.000 1.222 87 N CA 0.500 53.578 53.050 0.048 0.000 0.930 87 N CB 0.711 39.235 38.487 0.062 0.000 1.083 87 N HN 0.702 nan 8.380 nan 0.000 0.476 88 T N -1.180 113.394 114.554 0.034 0.000 3.040 88 T HA 0.078 4.443 4.350 0.024 0.000 0.266 88 T C 0.785 175.497 174.700 0.021 0.000 1.005 88 T CA -0.360 61.752 62.100 0.019 0.000 0.906 88 T CB -0.298 68.576 68.868 0.010 0.000 1.082 88 T HN 0.405 nan 8.240 nan 0.000 0.531 89 S N 1.117 116.847 115.700 0.050 0.000 2.566 89 S HA 0.473 4.957 4.470 0.024 0.000 0.280 89 S C 1.745 176.364 174.600 0.033 0.000 1.343 89 S CA -0.166 58.076 58.200 0.070 0.000 1.036 89 S CB 0.715 64.000 63.200 0.142 0.000 0.866 89 S HN 0.541 nan 8.310 nan 0.000 0.526 90 A N 1.505 124.323 122.820 -0.002 0.000 2.186 90 A HA 0.035 4.370 4.320 0.024 0.000 0.219 90 A C 0.997 178.305 177.584 -0.461 0.000 1.159 90 A CA 0.998 52.894 52.037 -0.236 0.000 0.680 90 A CB -0.820 17.985 19.000 -0.325 0.000 0.787 90 A HN 0.942 nan 8.150 nan 0.000 0.467 91 Y N -1.912 118.409 120.300 0.036 0.000 2.626 91 Y HA 0.390 4.952 4.550 0.021 0.000 0.248 91 Y C 1.499 177.416 175.900 0.029 0.000 1.147 91 Y CA -0.289 57.830 58.100 0.032 0.000 1.219 91 Y CB 0.160 38.643 38.460 0.037 0.000 1.279 91 Y HN 0.317 nan 8.280 nan 0.000 0.541 92 G N 0.895 109.777 108.800 0.137 0.000 2.356 92 G HA2 -0.353 3.622 3.960 0.024 0.000 0.296 92 G HA3 -0.353 3.622 3.960 0.024 0.000 0.296 92 G C 0.940 175.904 174.900 0.107 0.000 1.022 92 G CA 0.908 46.069 45.100 0.102 0.000 0.961 92 G HN 0.389 nan 8.290 nan 0.000 0.510 93 T N -0.384 114.259 114.554 0.148 0.000 2.685 93 T HA 0.126 4.490 4.350 0.024 0.000 0.268 93 T C 2.295 176.949 174.700 -0.077 0.000 1.034 93 T CA 2.155 64.288 62.100 0.054 0.000 1.149 93 T CB -0.323 68.616 68.868 0.118 0.000 0.860 93 T HN 2.256 nan 8.240 nan 0.000 0.449 94 G N 1.158 109.972 108.800 0.024 0.000 2.325 94 G HA2 -0.160 3.815 3.960 0.024 0.000 0.248 94 G HA3 -0.160 3.815 3.960 0.024 0.000 0.248 94 G C -0.158 174.715 174.900 -0.046 0.000 1.108 94 G CA -0.728 44.374 45.100 0.002 0.000 0.881 94 G HN 0.424 nan 8.290 nan 0.000 0.494 95 F N 1.423 121.397 119.950 0.040 0.000 2.471 95 F HA 0.514 5.047 4.527 0.009 0.000 0.353 95 F C 1.699 177.527 175.800 0.047 0.000 1.113 95 F CA 0.613 58.644 58.000 0.052 0.000 1.262 95 F CB 0.882 39.915 39.000 0.055 0.000 1.146 95 F HN 0.311 nan 8.300 nan 0.000 0.578 96 T N -0.761 113.928 114.554 0.225 0.000 2.924 96 T HA 0.496 4.860 4.350 0.024 0.000 0.301 96 T C -0.081 174.710 174.700 0.151 0.000 1.120 96 T CA -0.905 61.282 62.100 0.145 0.000 0.940 96 T CB 0.515 69.438 68.868 0.091 0.000 1.591 96 T HN 0.245 nan 8.240 nan 0.000 0.578 97 V N 2.551 122.520 119.914 0.092 0.000 2.572 97 V HA 0.304 4.439 4.120 0.024 0.000 0.291 97 V C 1.454 177.583 176.094 0.060 0.000 1.039 97 V CA -0.145 62.195 62.300 0.066 0.000 1.055 97 V CB 0.499 32.343 31.823 0.035 0.000 0.969 97 V HN 1.224 nan 8.190 nan 0.000 0.482 98 T N 4.471 119.051 114.554 0.044 0.000 2.701 98 T HA 0.564 4.928 4.350 0.024 0.000 0.303 98 T C -0.289 174.371 174.700 -0.067 0.000 1.030 98 T CA -0.264 61.826 62.100 -0.017 0.000 1.010 98 T CB 0.685 69.501 68.868 -0.087 0.000 1.007 98 T HN 0.655 nan 8.240 nan 0.000 0.532 99 I N -2.743 117.751 120.570 -0.127 0.000 2.994 99 I HA 0.893 5.078 4.170 0.024 0.000 0.306 99 I C -1.133 174.928 176.117 -0.092 0.000 1.195 99 I CA -1.393 59.856 61.300 -0.086 0.000 1.001 99 I CB 2.483 40.452 38.000 -0.053 0.000 1.244 99 I HN 0.580 nan 8.210 nan 0.000 0.437 100 E N 2.440 122.612 120.200 -0.048 0.000 2.292 100 E HA 0.687 5.052 4.350 0.024 0.000 0.272 100 E C -0.797 175.792 176.600 -0.019 0.000 0.881 100 E CA -0.712 55.673 56.400 -0.024 0.000 0.754 100 E CB 2.269 31.972 29.700 0.006 0.000 1.201 100 E HN 0.912 nan 8.360 nan 0.000 0.425 101 A N 3.070 125.878 122.820 -0.019 0.000 2.563 101 A HA 0.263 4.598 4.320 0.024 0.000 0.256 101 A C 1.185 178.762 177.584 -0.011 0.000 1.056 101 A CA 0.915 52.943 52.037 -0.015 0.000 0.775 101 A CB -0.192 18.798 19.000 -0.017 0.000 0.973 101 A HN 0.767 nan 8.150 nan 0.000 0.516 102 A N 2.691 125.506 122.820 -0.008 0.000 2.225 102 A HA 0.175 4.509 4.320 0.024 0.000 0.215 102 A C 0.790 178.371 177.584 -0.006 0.000 1.164 102 A CA 1.426 53.459 52.037 -0.006 0.000 0.710 102 A CB -0.463 18.534 19.000 -0.005 0.000 0.780 102 A HN 0.968 nan 8.150 nan 0.000 0.473 103 E N -4.844 115.351 120.200 -0.008 0.000 2.416 103 E HA 0.474 4.839 4.350 0.024 0.000 0.280 103 E C 0.319 176.912 176.600 -0.011 0.000 1.055 103 E CA -0.753 55.642 56.400 -0.009 0.000 0.825 103 E CB 0.407 30.103 29.700 -0.007 0.000 1.312 103 E HN 0.899 nan 8.360 nan 0.000 0.452 104 G N -0.449 108.343 108.800 -0.012 0.000 2.199 104 G HA2 -0.281 3.693 3.960 0.024 0.000 0.254 104 G HA3 -0.281 3.693 3.960 0.024 0.000 0.254 104 G C 0.277 175.165 174.900 -0.019 0.000 0.982 104 G CA 0.336 45.427 45.100 -0.014 0.000 0.632 104 G HN 1.201 nan 8.290 nan 0.000 0.529 105 V N -2.250 117.652 119.914 -0.021 0.000 3.103 105 V HA 0.967 5.102 4.120 0.024 0.000 0.318 105 V C 0.865 176.942 176.094 -0.028 0.000 1.114 105 V CA 0.839 63.122 62.300 -0.028 0.000 1.020 105 V CB 1.387 33.193 31.823 -0.030 0.000 1.085 105 V HN 1.031 nan 8.190 nan 0.000 0.446 106 T N -1.925 112.606 114.554 -0.039 0.000 3.518 106 T HA 0.080 4.444 4.350 0.024 0.000 0.211 106 T C 1.558 176.229 174.700 -0.048 0.000 0.940 106 T CA 1.207 63.284 62.100 -0.038 0.000 1.307 106 T CB -0.319 68.526 68.868 -0.038 0.000 1.392 106 T HN 1.185 nan 8.240 nan 0.000 0.382 107 T N -1.503 113.005 114.554 -0.078 0.000 3.057 107 T HA 0.429 4.794 4.350 0.024 0.000 0.254 107 T C 1.868 176.437 174.700 -0.217 0.000 1.094 107 T CA 1.096 63.125 62.100 -0.119 0.000 1.088 107 T CB -0.466 68.324 68.868 -0.130 0.000 0.934 107 T HN 1.597 nan 8.240 nan 0.000 0.497 108 G N 0.203 108.899 108.800 -0.174 0.000 2.143 108 G HA2 -0.250 3.724 3.960 0.024 0.000 0.249 108 G HA3 -0.250 3.724 3.960 0.024 0.000 0.249 108 G C 0.700 175.441 174.900 -0.265 0.000 0.981 108 G CA 0.284 45.283 45.100 -0.169 0.000 0.665 108 G HN 0.606 nan 8.290 nan 0.000 0.528 109 V N 0.982 120.718 119.914 -0.297 0.000 3.212 109 V HA 0.184 4.319 4.120 0.024 0.000 0.244 109 V C 1.991 178.018 176.094 -0.112 0.000 1.151 109 V CA 1.288 63.443 62.300 -0.243 0.000 1.119 109 V CB 0.331 31.980 31.823 -0.289 0.000 0.838 109 V HN 0.993 nan 8.190 nan 0.000 0.470 110 S N 1.361 117.000 115.700 -0.100 0.000 2.563 110 S HA 0.276 4.761 4.470 0.024 0.000 0.284 110 S C 1.534 176.101 174.600 -0.055 0.000 1.331 110 S CA 0.239 58.400 58.200 -0.066 0.000 1.047 110 S CB 1.273 64.437 63.200 -0.059 0.000 0.859 110 S HN 0.504 nan 8.310 nan 0.000 0.514 111 A N 3.364 126.157 122.820 -0.046 0.000 1.903 111 A HA -0.031 4.304 4.320 0.024 0.000 0.219 111 A C 2.505 180.058 177.584 -0.051 0.000 1.191 111 A CA 2.338 54.346 52.037 -0.048 0.000 0.638 111 A CB -1.802 17.168 19.000 -0.050 0.000 0.823 111 A HN 1.521 nan 8.150 nan 0.000 0.451 112 A N -0.271 122.521 122.820 -0.047 0.000 1.892 112 A HA -0.271 4.064 4.320 0.024 0.000 0.218 112 A C 1.822 179.379 177.584 -0.044 0.000 1.188 112 A CA 2.281 54.292 52.037 -0.043 0.000 0.631 112 A CB -0.712 18.265 19.000 -0.037 0.000 0.822 112 A HN 0.498 nan 8.150 nan 0.000 0.447 113 D N -0.963 119.407 120.400 -0.050 0.000 2.123 113 D HA -0.076 4.578 4.640 0.024 0.000 0.200 113 D C 2.330 178.601 176.300 -0.048 0.000 0.976 113 D CA 0.872 54.842 54.000 -0.051 0.000 0.831 113 D CB -0.290 40.469 40.800 -0.068 0.000 0.974 113 D HN 0.360 nan 8.370 nan 0.000 0.469 114 R N 0.697 121.167 120.500 -0.049 0.000 2.083 114 R HA -0.087 4.268 4.340 0.024 0.000 0.237 114 R C 2.384 178.660 176.300 -0.041 0.000 1.137 114 R CA 0.669 56.744 56.100 -0.042 0.000 0.951 114 R CB -1.174 29.108 30.300 -0.030 0.000 0.851 114 R HN 0.162 nan 8.270 nan 0.000 0.434 115 V N 1.442 121.328 119.914 -0.046 0.000 2.219 115 V HA -0.294 3.841 4.120 0.024 0.000 0.248 115 V C 2.444 178.517 176.094 -0.036 0.000 1.053 115 V CA 2.544 64.815 62.300 -0.047 0.000 1.009 115 V CB -0.958 30.832 31.823 -0.056 0.000 0.636 115 V HN 0.405 nan 8.190 nan 0.000 0.445 116 T N -0.334 114.201 114.554 -0.033 0.000 2.653 116 T HA -0.307 4.058 4.350 0.024 0.000 0.267 116 T C 1.837 176.523 174.700 -0.024 0.000 1.037 116 T CA 2.393 64.478 62.100 -0.026 0.000 1.159 116 T CB -0.597 68.255 68.868 -0.026 0.000 0.859 116 T HN 0.617 nan 8.240 nan 0.000 0.449 117 T N 1.367 115.904 114.554 -0.029 0.000 2.788 117 T HA -0.066 4.299 4.350 0.024 0.000 0.268 117 T C 2.142 176.827 174.700 -0.024 0.000 1.044 117 T CA 0.926 63.009 62.100 -0.028 0.000 1.139 117 T CB -0.482 68.363 68.868 -0.039 0.000 0.867 117 T HN 0.181 nan 8.240 nan 0.000 0.454 118 V N 1.415 121.314 119.914 -0.025 0.000 2.358 118 V HA -0.133 4.002 4.120 0.024 0.000 0.246 118 V C 2.590 178.677 176.094 -0.012 0.000 1.047 118 V CA 1.565 63.854 62.300 -0.018 0.000 1.035 118 V CB -0.473 31.338 31.823 -0.021 0.000 0.658 118 V HN 0.394 nan 8.190 nan 0.000 0.452 119 R N 0.068 120.561 120.500 -0.013 0.000 2.148 119 R HA -0.061 4.294 4.340 0.024 0.000 0.227 119 R C 2.331 178.630 176.300 -0.002 0.000 1.103 119 R CA 1.275 57.371 56.100 -0.006 0.000 0.983 119 R CB -0.471 29.825 30.300 -0.007 0.000 0.874 119 R HN 0.534 nan 8.270 nan 0.000 0.451 120 A N 1.240 124.056 122.820 -0.006 0.000 1.968 120 A HA -0.017 4.318 4.320 0.024 0.000 0.217 120 A C 2.333 179.916 177.584 -0.001 0.000 1.169 120 A CA 1.412 53.447 52.037 -0.003 0.000 0.638 120 A CB -0.379 18.616 19.000 -0.007 0.000 0.812 120 A HN 0.358 nan 8.150 nan 0.000 0.446 121 A N 0.694 123.513 122.820 -0.002 0.000 1.873 121 A HA -0.033 4.302 4.320 0.024 0.000 0.215 121 A C 2.156 179.744 177.584 0.008 0.000 1.186 121 A CA 1.511 53.549 52.037 0.002 0.000 0.616 121 A CB -0.696 18.304 19.000 -0.000 0.000 0.823 121 A HN 0.889 nan 8.150 nan 0.000 0.442 122 I N -3.245 117.330 120.570 0.009 0.000 2.400 122 I HA 0.054 4.239 4.170 0.024 0.000 0.248 122 I C 1.071 177.201 176.117 0.020 0.000 1.109 122 I CA 0.367 61.678 61.300 0.017 0.000 1.425 122 I CB -0.495 37.516 38.000 0.019 0.000 1.094 122 I HN 0.034 nan 8.210 nan 0.000 0.425 123 K N 3.684 124.094 120.400 0.017 0.000 2.526 123 K HA -0.242 4.093 4.320 0.024 0.000 0.267 123 K C -0.363 176.248 176.600 0.019 0.000 1.009 123 K CA 0.892 57.190 56.287 0.018 0.000 1.120 123 K CB -0.161 32.346 32.500 0.012 0.000 0.797 123 K HN 0.481 nan 8.250 nan 0.000 0.476 124 D N 2.976 123.389 120.400 0.021 0.000 2.586 124 D HA 0.024 4.679 4.640 0.024 0.000 0.234 124 D C 0.798 177.107 176.300 0.015 0.000 1.132 124 D CA 1.974 55.986 54.000 0.020 0.000 0.860 124 D CB -0.013 40.799 40.800 0.020 0.000 1.159 124 D HN 0.723 nan 8.370 nan 0.000 0.490 125 G N 2.771 111.580 108.800 0.015 0.000 2.246 125 G HA2 -0.116 3.859 3.960 0.024 0.000 0.273 125 G HA3 -0.116 3.859 3.960 0.024 0.000 0.273 125 G C 0.382 175.288 174.900 0.010 0.000 1.055 125 G CA 0.143 45.250 45.100 0.012 0.000 0.851 125 G HN 0.936 nan 8.290 nan 0.000 0.500 126 A N -0.379 122.447 122.820 0.011 0.000 2.488 126 A HA 0.621 4.956 4.320 0.024 0.000 0.249 126 A C 0.671 178.260 177.584 0.008 0.000 1.083 126 A CA 0.982 53.025 52.037 0.009 0.000 0.768 126 A CB 0.300 19.306 19.000 0.009 0.000 1.017 126 A HN 1.208 nan 8.150 nan 0.000 0.496 127 K N 2.646 123.050 120.400 0.006 0.000 2.221 127 K HA 0.673 5.008 4.320 0.024 0.000 0.243 127 K C -2.750 173.852 176.600 0.005 0.000 0.968 127 K CA -1.929 54.361 56.287 0.006 0.000 0.846 127 K CB 0.506 33.010 32.500 0.005 0.000 1.141 127 K HN 0.160 nan 8.250 nan 0.000 0.434 128 P HA -0.176 nan 4.420 nan 0.000 0.216 128 P C 0.296 177.597 177.300 0.002 0.000 1.150 128 P CA 1.294 64.396 63.100 0.004 0.000 0.837 128 P CB -0.015 31.688 31.700 0.005 0.000 0.786 129 S N -0.809 114.892 115.700 0.002 0.000 2.537 129 S HA -0.127 4.358 4.470 0.024 0.000 0.240 129 S C 1.233 175.833 174.600 -0.000 0.000 0.981 129 S CA 1.060 59.261 58.200 0.001 0.000 0.948 129 S CB -0.936 62.265 63.200 0.001 0.000 0.759 129 S HN 0.177 nan 8.310 nan 0.000 0.531 130 D N 0.968 121.368 120.400 0.000 0.000 2.355 130 D HA 0.238 4.892 4.640 0.024 0.000 0.218 130 D C 0.197 176.495 176.300 -0.004 0.000 1.004 130 D CA 0.434 54.434 54.000 -0.001 0.000 0.880 130 D CB 0.104 40.904 40.800 0.000 0.000 0.911 130 D HN 0.383 nan 8.370 nan 0.000 0.528 131 L N 0.021 121.242 121.223 -0.004 0.000 2.388 131 L HA 0.403 4.758 4.340 0.024 0.000 0.264 131 L C -0.347 176.518 176.870 -0.008 0.000 0.998 131 L CA -0.780 54.056 54.840 -0.007 0.000 0.817 131 L CB 2.423 44.477 42.059 -0.007 0.000 1.338 131 L HN -0.331 nan 8.230 nan 0.000 0.414 132 N N 0.834 119.527 118.700 -0.011 0.000 2.321 132 N HA 0.645 5.400 4.740 0.024 0.000 0.299 132 N C -1.364 174.135 175.510 -0.019 0.000 1.048 132 N CA -0.937 52.106 53.050 -0.011 0.000 0.836 132 N CB 1.718 40.201 38.487 -0.007 0.000 1.269 132 N HN 0.396 nan 8.380 nan 0.000 0.486 133 R N 1.393 121.883 120.500 -0.017 0.000 2.561 133 R HA 0.525 4.880 4.340 0.024 0.000 0.297 133 R C -2.351 173.934 176.300 -0.025 0.000 0.969 133 R CA -1.271 54.815 56.100 -0.025 0.000 0.879 133 R CB 0.434 30.725 30.300 -0.014 0.000 1.178 133 R HN 0.416 nan 8.270 nan 0.000 0.445 134 P HA 0.752 nan 4.420 nan 0.000 0.293 134 P C -0.414 176.824 177.300 -0.103 0.000 1.304 134 P CA -0.715 62.342 63.100 -0.071 0.000 0.767 134 P CB 0.997 32.648 31.700 -0.081 0.000 1.247 135 G N -1.850 106.835 108.800 -0.192 0.000 2.494 135 G HA2 0.263 4.238 3.960 0.024 0.000 0.308 135 G HA3 0.263 4.238 3.960 0.024 0.000 0.308 135 G C -1.011 173.600 174.900 -0.482 0.000 1.263 135 G CA -0.387 44.580 45.100 -0.223 0.000 0.840 135 G HN 0.511 nan 8.290 nan 0.000 0.479 136 H N -1.653 117.227 119.070 -0.316 0.000 2.672 136 H HA 0.504 5.077 4.556 0.029 0.000 0.277 136 H C 0.310 175.169 175.328 -0.781 0.000 1.074 136 H CA -0.060 55.710 56.048 -0.464 0.000 1.173 136 H CB 1.010 30.661 29.762 -0.185 0.000 1.558 136 H HN 0.218 nan 8.280 nan 0.000 0.539 137 V N 1.382 120.935 119.914 -0.601 0.000 2.483 137 V HA 0.234 4.369 4.120 0.024 0.000 0.295 137 V C -0.792 174.938 176.094 -0.607 0.000 1.035 137 V CA -0.749 61.235 62.300 -0.526 0.000 0.896 137 V CB 1.088 32.804 31.823 -0.180 0.000 0.986 137 V HN 0.135 nan 8.190 nan 0.000 0.447 138 F N 4.989 124.993 119.950 0.089 0.000 2.359 138 F HA 0.500 5.037 4.527 0.017 0.000 0.369 138 F C -2.409 173.475 175.800 0.140 0.000 1.084 138 F CA -2.980 55.111 58.000 0.153 0.000 1.096 138 F CB 0.790 39.944 39.000 0.256 0.000 1.335 138 F HN 0.278 nan 8.300 nan 0.000 0.457 139 P HA 0.177 nan 4.420 nan 0.000 0.268 139 P C -0.635 176.708 177.300 0.072 0.000 1.204 139 P CA 0.070 63.238 63.100 0.113 0.000 0.768 139 P CB 0.848 32.594 31.700 0.076 0.000 0.842 140 L N 3.329 124.539 121.223 -0.023 0.000 2.342 140 L HA 0.420 4.775 4.340 0.024 0.000 0.276 140 L C 0.643 177.474 176.870 -0.064 0.000 0.997 140 L CA -0.805 53.957 54.840 -0.129 0.000 0.838 140 L CB 1.526 43.450 42.059 -0.226 0.000 1.224 140 L HN 0.256 nan 8.230 nan 0.000 0.416 141 R N 3.156 123.630 120.500 -0.044 0.000 2.296 141 R HA 0.443 4.798 4.340 0.024 0.000 0.323 141 R C -0.284 176.001 176.300 -0.025 0.000 1.067 141 R CA -0.152 55.937 56.100 -0.018 0.000 0.946 141 R CB 1.184 31.485 30.300 0.002 0.000 0.991 141 R HN 0.696 nan 8.270 nan 0.000 0.448 142 A N 4.164 126.974 122.820 -0.017 0.000 2.425 142 A HA 0.055 4.390 4.320 0.024 0.000 0.249 142 A C 0.075 177.658 177.584 -0.002 0.000 1.084 142 A CA -0.283 51.747 52.037 -0.013 0.000 0.781 142 A CB 0.411 19.407 19.000 -0.006 0.000 1.019 142 A HN 0.733 nan 8.150 nan 0.000 0.490 143 Q N 1.388 121.188 119.800 -0.001 0.000 2.297 143 Q HA 0.470 4.825 4.340 0.024 0.000 0.267 143 Q C 0.250 176.256 176.000 0.010 0.000 1.006 143 Q CA 0.600 56.407 55.803 0.006 0.000 0.896 143 Q CB 0.801 29.544 28.738 0.008 0.000 1.186 143 Q HN 0.950 nan 8.270 nan 0.000 0.392 144 A N 3.327 126.154 122.820 0.012 0.000 2.545 144 A HA 0.418 4.753 4.320 0.024 0.000 0.253 144 A C 1.141 178.734 177.584 0.016 0.000 1.074 144 A CA 0.806 52.852 52.037 0.014 0.000 0.760 144 A CB -0.798 18.210 19.000 0.015 0.000 1.005 144 A HN 1.257 nan 8.150 nan 0.000 0.506 145 G N 1.437 110.248 108.800 0.018 0.000 2.284 145 G HA2 0.277 4.251 3.960 0.024 0.000 0.201 145 G HA3 0.277 4.251 3.960 0.024 0.000 0.201 145 G C 1.631 176.544 174.900 0.021 0.000 0.998 145 G CA 0.645 45.757 45.100 0.020 0.000 0.651 145 G HN 2.900 nan 8.290 nan 0.000 0.489 146 G N -0.787 108.023 108.800 0.016 0.000 2.575 146 G HA2 -0.019 3.956 3.960 0.024 0.000 0.267 146 G HA3 -0.019 3.956 3.960 0.024 0.000 0.267 146 G C 1.642 176.547 174.900 0.008 0.000 1.264 146 G CA 2.433 47.540 45.100 0.013 0.000 0.935 146 G HN 1.885 nan 8.290 nan 0.000 0.568 147 V N -1.016 118.900 119.914 0.004 0.000 2.982 147 V HA 0.026 4.160 4.120 0.024 0.000 0.265 147 V C 2.583 178.681 176.094 0.006 0.000 1.122 147 V CA 2.720 65.017 62.300 -0.005 0.000 1.143 147 V CB -0.679 31.136 31.823 -0.014 0.000 0.726 147 V HN 0.647 nan 8.190 nan 0.000 0.507 148 L N -0.082 121.151 121.223 0.017 0.000 2.270 148 L HA 0.011 4.365 4.340 0.024 0.000 0.210 148 L C 2.647 179.527 176.870 0.017 0.000 1.104 148 L CA 1.476 56.329 54.840 0.021 0.000 0.804 148 L CB -0.638 41.440 42.059 0.031 0.000 0.937 148 L HN 0.310 nan 8.230 nan 0.000 0.450 149 T N -1.308 113.255 114.554 0.015 0.000 2.894 149 T HA -0.008 4.357 4.350 0.024 0.000 0.258 149 T C 0.894 175.602 174.700 0.013 0.000 1.043 149 T CA 0.623 62.732 62.100 0.014 0.000 1.141 149 T CB 0.127 69.003 68.868 0.014 0.000 0.873 149 T HN 0.095 nan 8.240 nan 0.000 0.449 150 R N 0.606 121.111 120.500 0.010 0.000 2.510 150 R HA 0.439 4.794 4.340 0.024 0.000 0.294 150 R C -0.403 175.896 176.300 -0.000 0.000 1.056 150 R CA -0.403 55.703 56.100 0.011 0.000 0.918 150 R CB 1.345 31.653 30.300 0.014 0.000 1.187 150 R HN 0.270 nan 8.270 nan 0.000 0.437 151 G N 2.430 111.229 108.800 -0.002 0.000 3.455 151 G HA2 0.276 4.251 3.960 0.024 0.000 0.250 151 G HA3 0.276 4.251 3.960 0.024 0.000 0.250 151 G C 0.043 174.909 174.900 -0.057 0.000 1.071 151 G CA -0.067 45.016 45.100 -0.028 0.000 1.812 151 G HN 0.595 nan 8.290 nan 0.000 0.643 152 G N -1.065 107.705 108.800 -0.049 0.000 2.489 152 G HA2 0.427 4.401 3.960 0.024 0.000 0.327 152 G HA3 0.427 4.401 3.960 0.024 0.000 0.327 152 G C 0.341 175.187 174.900 -0.090 0.000 1.189 152 G CA -0.636 44.428 45.100 -0.059 0.000 0.962 152 G HN 0.371 nan 8.290 nan 0.000 0.486 153 H N -0.216 118.813 119.070 -0.069 0.000 2.457 153 H HA -0.087 4.483 4.556 0.023 0.000 0.297 153 H C 2.675 177.963 175.328 -0.067 0.000 1.092 153 H CA 2.138 58.144 56.048 -0.070 0.000 1.309 153 H CB 0.135 29.847 29.762 -0.084 0.000 1.382 153 H HN 0.456 nan 8.280 nan 0.000 0.535 154 T N 0.419 114.998 114.554 0.041 0.000 2.643 154 T HA -0.157 4.208 4.350 0.024 0.000 0.264 154 T C 1.794 176.487 174.700 -0.011 0.000 1.045 154 T CA 1.736 63.829 62.100 -0.012 0.000 1.155 154 T CB -0.155 68.683 68.868 -0.050 0.000 0.863 154 T HN 0.395 nan 8.240 nan 0.000 0.420 155 E N 1.291 121.482 120.200 -0.015 0.000 2.110 155 E HA 0.061 4.425 4.350 0.024 0.000 0.193 155 E C 2.369 178.958 176.600 -0.018 0.000 0.988 155 E CA 0.994 57.386 56.400 -0.013 0.000 0.804 155 E CB -0.575 29.118 29.700 -0.011 0.000 0.745 155 E HN 0.468 nan 8.360 nan 0.000 0.458 156 A N 0.391 123.190 122.820 -0.035 0.000 1.892 156 A HA -0.273 4.062 4.320 0.024 0.000 0.218 156 A C 2.399 179.965 177.584 -0.030 0.000 1.188 156 A CA 2.303 54.311 52.037 -0.048 0.000 0.631 156 A CB -1.200 17.747 19.000 -0.090 0.000 0.822 156 A HN 0.284 nan 8.150 nan 0.000 0.447 157 T N 0.348 114.894 114.554 -0.013 0.000 2.746 157 T HA -0.105 4.260 4.350 0.024 0.000 0.267 157 T C 1.807 176.500 174.700 -0.012 0.000 1.039 157 T CA 1.451 63.543 62.100 -0.013 0.000 1.142 157 T CB -0.297 68.570 68.868 -0.001 0.000 0.866 157 T HN 0.353 nan 8.240 nan 0.000 0.444 158 I N 1.666 122.233 120.570 -0.005 0.000 2.202 158 I HA -0.118 4.067 4.170 0.024 0.000 0.242 158 I C 2.215 178.340 176.117 0.013 0.000 1.091 158 I CA 1.417 62.720 61.300 0.005 0.000 1.368 158 I CB -1.149 36.855 38.000 0.007 0.000 1.058 158 I HN 0.191 nan 8.210 nan 0.000 0.410 159 D N 1.205 121.608 120.400 0.005 0.000 2.104 159 D HA -0.154 4.501 4.640 0.024 0.000 0.194 159 D C 2.457 178.756 176.300 -0.002 0.000 0.994 159 D CA 1.083 55.088 54.000 0.007 0.000 0.830 159 D CB -0.337 40.465 40.800 0.004 0.000 0.959 159 D HN 0.282 nan 8.370 nan 0.000 0.452 160 L N 0.026 121.236 121.223 -0.021 0.000 2.079 160 L HA -0.193 4.162 4.340 0.024 0.000 0.210 160 L C 2.471 179.361 176.870 0.034 0.000 1.081 160 L CA 0.773 55.596 54.840 -0.028 0.000 0.752 160 L CB -0.386 41.645 42.059 -0.047 0.000 0.896 160 L HN 0.078 nan 8.230 nan 0.000 0.433 161 M N -0.386 119.245 119.600 0.052 0.000 2.099 161 M HA -0.120 4.375 4.480 0.024 0.000 0.262 161 M C 2.639 179.046 176.300 0.177 0.000 1.067 161 M CA 2.332 57.714 55.300 0.138 0.000 1.124 161 M CB -1.631 31.011 32.600 0.071 0.000 1.353 161 M HN 0.443 nan 8.290 nan 0.000 0.410 162 T N -0.961 113.650 114.554 0.095 0.000 2.821 162 T HA -0.048 4.317 4.350 0.024 0.000 0.267 162 T C 2.068 176.798 174.700 0.050 0.000 1.046 162 T CA 0.902 63.046 62.100 0.074 0.000 1.139 162 T CB -0.630 68.268 68.868 0.051 0.000 0.871 162 T HN 0.297 nan 8.240 nan 0.000 0.454 163 L N 1.230 122.473 121.223 0.033 0.000 1.994 163 L HA -0.002 4.352 4.340 0.024 0.000 0.208 163 L C 3.379 180.250 176.870 0.001 0.000 1.071 163 L CA 1.513 56.355 54.840 0.004 0.000 0.745 163 L CB -0.964 41.066 42.059 -0.049 0.000 0.892 163 L HN 0.405 nan 8.230 nan 0.000 0.431 164 A N -0.459 122.385 122.820 0.040 0.000 2.131 164 A HA -0.047 4.288 4.320 0.024 0.000 0.220 164 A C 1.741 179.273 177.584 -0.086 0.000 1.158 164 A CA 1.404 53.467 52.037 0.043 0.000 0.665 164 A CB -0.761 18.381 19.000 0.237 0.000 0.795 164 A HN 0.703 nan 8.150 nan 0.000 0.460 165 G N -3.426 105.345 108.800 -0.049 0.000 2.134 165 G HA2 -0.186 3.789 3.960 0.024 0.000 0.209 165 G HA3 -0.186 3.789 3.960 0.024 0.000 0.209 165 G C -0.063 174.739 174.900 -0.163 0.000 0.993 165 G CA -0.000 45.028 45.100 -0.121 0.000 0.669 165 G HN 0.287 nan 8.290 nan 0.000 0.519 166 F N 0.793 120.744 119.950 0.000 0.000 2.370 166 F HA 0.617 5.159 4.527 0.025 0.000 0.319 166 F C 1.322 177.126 175.800 0.007 0.000 1.129 166 F CA -0.559 57.444 58.000 0.006 0.000 1.109 166 F CB 0.696 39.701 39.000 0.008 0.000 1.262 166 F HN -0.053 nan 8.300 nan 0.000 0.534 167 K N 1.835 122.393 120.400 0.264 0.000 2.591 167 K HA -0.036 4.298 4.320 0.024 0.000 0.280 167 K C -2.118 174.557 176.600 0.126 0.000 0.964 167 K CA -0.584 55.792 56.287 0.149 0.000 1.014 167 K CB -0.058 32.515 32.500 0.121 0.000 0.877 167 K HN 0.190 nan 8.250 nan 0.000 0.502 168 P HA 0.087 nan 4.420 nan 0.000 0.246 168 P C -1.461 175.860 177.300 0.035 0.000 1.686 168 P CA 0.079 63.212 63.100 0.056 0.000 0.867 168 P CB 0.456 32.181 31.700 0.042 0.000 1.733 169 A N 0.397 123.235 122.820 0.030 0.000 2.353 169 A HA 0.760 5.095 4.320 0.024 0.000 0.299 169 A C -0.014 177.556 177.584 -0.024 0.000 1.089 169 A CA -0.634 51.407 52.037 0.007 0.000 0.736 169 A CB 1.457 20.465 19.000 0.013 0.000 1.195 169 A HN 0.237 nan 8.150 nan 0.000 0.447 170 G N 0.255 109.043 108.800 -0.019 0.000 2.696 170 G HA2 0.567 4.542 3.960 0.024 0.000 0.295 170 G HA3 0.567 4.542 3.960 0.024 0.000 0.295 170 G C -1.385 173.522 174.900 0.012 0.000 1.398 170 G CA -0.481 44.602 45.100 -0.028 0.000 0.920 170 G HN 0.849 nan 8.290 nan 0.000 0.492 171 V N 1.242 121.185 119.914 0.048 0.000 2.509 171 V HA 0.704 4.839 4.120 0.024 0.000 0.284 171 V C 0.018 176.185 176.094 0.122 0.000 1.047 171 V CA -0.404 61.947 62.300 0.085 0.000 0.952 171 V CB 0.969 32.847 31.823 0.092 0.000 0.988 171 V HN 0.915 nan 8.190 nan 0.000 0.469 172 L N 3.975 125.255 121.223 0.095 0.000 2.415 172 L HA 1.003 5.357 4.340 0.024 0.000 0.256 172 L C -0.918 175.990 176.870 0.063 0.000 1.010 172 L CA -0.907 53.980 54.840 0.078 0.000 0.826 172 L CB 1.593 43.666 42.059 0.024 0.000 1.405 172 L HN 0.720 nan 8.230 nan 0.000 0.410 173 C N 0.839 120.159 119.300 0.033 0.000 3.199 173 C HA 0.614 5.089 4.460 0.024 0.000 0.392 173 C C -0.805 174.149 174.990 -0.060 0.000 1.050 173 C CA -0.270 58.747 59.018 -0.001 0.000 1.222 173 C CB 1.599 29.363 27.740 0.040 0.000 1.595 173 C HN 1.024 nan 8.230 nan 0.000 0.560 174 E N 2.244 122.380 120.200 -0.107 0.000 2.392 174 E HA 0.334 4.699 4.350 0.024 0.000 0.264 174 E C -0.475 176.055 176.600 -0.116 0.000 1.024 174 E CA 0.029 56.343 56.400 -0.143 0.000 0.903 174 E CB 0.511 30.120 29.700 -0.152 0.000 0.963 174 E HN 0.514 nan 8.360 nan 0.000 0.432 175 L N 2.955 124.096 121.223 -0.136 0.000 2.281 175 L HA 0.268 4.622 4.340 0.024 0.000 0.285 175 L C -0.692 176.087 176.870 -0.151 0.000 1.074 175 L CA 0.319 55.046 54.840 -0.189 0.000 0.817 175 L CB 0.832 42.736 42.059 -0.259 0.000 1.168 175 L HN 0.455 nan 8.230 nan 0.000 0.434 176 T N 4.129 118.603 114.554 -0.133 0.000 2.797 176 T HA 0.427 4.792 4.350 0.024 0.000 0.279 176 T C -0.084 174.577 174.700 -0.065 0.000 0.991 176 T CA -0.791 61.258 62.100 -0.085 0.000 0.979 176 T CB 0.758 69.589 68.868 -0.063 0.000 0.943 176 T HN 0.516 nan 8.240 nan 0.000 0.444 177 N N 2.268 120.940 118.700 -0.046 0.000 2.381 177 N HA 0.022 4.776 4.740 0.024 0.000 0.241 177 N C 0.662 176.170 175.510 -0.002 0.000 1.279 177 N CA -0.163 52.878 53.050 -0.015 0.000 0.896 177 N CB 0.624 39.105 38.487 -0.011 0.000 1.118 177 N HN 0.558 nan 8.380 nan 0.000 0.438 178 D N 0.116 120.527 120.400 0.019 0.000 2.183 178 D HA -0.137 4.518 4.640 0.024 0.000 0.203 178 D C 1.166 177.464 176.300 -0.003 0.000 0.969 178 D CA 0.930 54.934 54.000 0.007 0.000 0.842 178 D CB -0.159 40.653 40.800 0.020 0.000 0.957 178 D HN 0.625 nan 8.370 nan 0.000 0.484 179 D N -0.349 120.051 120.400 0.001 0.000 2.350 179 D HA -0.054 4.601 4.640 0.024 0.000 0.216 179 D C 1.532 177.827 176.300 -0.008 0.000 0.968 179 D CA 1.271 55.270 54.000 -0.002 0.000 0.894 179 D CB -0.163 40.638 40.800 0.001 0.000 0.909 179 D HN 0.296 nan 8.370 nan 0.000 0.520 180 G N -0.242 108.550 108.800 -0.013 0.000 2.184 180 G HA2 -0.209 3.766 3.960 0.024 0.000 0.206 180 G HA3 -0.209 3.766 3.960 0.024 0.000 0.206 180 G C 0.403 175.290 174.900 -0.021 0.000 0.995 180 G CA 0.234 45.322 45.100 -0.019 0.000 0.651 180 G HN 0.729 nan 8.290 nan 0.000 0.511 181 T N -0.669 113.875 114.554 -0.018 0.000 2.913 181 T HA 0.716 5.081 4.350 0.024 0.000 0.287 181 T C 0.601 175.284 174.700 -0.028 0.000 1.008 181 T CA -0.537 61.552 62.100 -0.019 0.000 1.067 181 T CB 1.809 70.669 68.868 -0.012 0.000 0.996 181 T HN 0.097 nan 8.240 nan 0.000 0.513 182 M N 2.146 121.727 119.600 -0.031 0.000 2.245 182 M HA 0.448 4.943 4.480 0.024 0.000 0.344 182 M C 0.577 176.853 176.300 -0.040 0.000 1.170 182 M CA -1.184 54.090 55.300 -0.043 0.000 1.135 182 M CB 0.004 32.578 32.600 -0.043 0.000 1.574 182 M HN 0.958 nan 8.290 nan 0.000 0.452 183 A N 5.050 127.837 122.820 -0.056 0.000 2.440 183 A HA 0.435 4.770 4.320 0.024 0.000 0.251 183 A C 0.258 177.826 177.584 -0.027 0.000 1.089 183 A CA -0.250 51.758 52.037 -0.048 0.000 0.779 183 A CB 0.193 19.144 19.000 -0.082 0.000 1.022 183 A HN 0.822 nan 8.150 nan 0.000 0.492 184 R N 1.342 121.835 120.500 -0.012 0.000 2.596 184 R HA 0.518 4.873 4.340 0.024 0.000 0.267 184 R C 1.520 177.825 176.300 0.008 0.000 1.026 184 R CA -0.040 56.061 56.100 0.000 0.000 1.087 184 R CB 0.990 31.293 30.300 0.004 0.000 1.132 184 R HN 0.817 nan 8.270 nan 0.000 0.531 185 A N 2.633 125.461 122.820 0.013 0.000 1.869 185 A HA -0.157 4.178 4.320 0.024 0.000 0.218 185 A C -0.689 176.910 177.584 0.025 0.000 1.203 185 A CA 1.712 53.760 52.037 0.019 0.000 0.638 185 A CB -1.625 17.384 19.000 0.016 0.000 0.831 185 A HN 0.596 nan 8.150 nan 0.000 0.450 186 P HA -0.165 nan 4.420 nan 0.000 0.217 186 P C 1.035 178.358 177.300 0.037 0.000 1.151 186 P CA 1.779 64.894 63.100 0.025 0.000 0.849 186 P CB -0.101 31.610 31.700 0.019 0.000 0.787 187 E N -1.165 119.056 120.200 0.035 0.000 2.028 187 E HA -0.142 4.223 4.350 0.024 0.000 0.191 187 E C 2.110 178.760 176.600 0.084 0.000 0.988 187 E CA 1.335 57.764 56.400 0.048 0.000 0.799 187 E CB -1.054 28.657 29.700 0.018 0.000 0.755 187 E HN 0.192 nan 8.360 nan 0.000 0.447 188 C N 0.584 119.920 119.300 0.060 0.000 2.403 188 C HA -0.145 4.330 4.460 0.024 0.000 0.277 188 C C 2.523 177.596 174.990 0.139 0.000 1.248 188 C CA 0.452 59.528 59.018 0.096 0.000 1.762 188 C CB -0.893 26.878 27.740 0.052 0.000 2.014 188 C HN 0.373 nan 8.230 nan 0.000 0.486 189 I N 1.183 121.805 120.570 0.087 0.000 2.193 189 I HA -0.139 4.045 4.170 0.024 0.000 0.240 189 I C 2.839 178.996 176.117 0.067 0.000 1.084 189 I CA 1.390 62.728 61.300 0.063 0.000 1.365 189 I CB -0.745 37.276 38.000 0.036 0.000 1.064 189 I HN 0.239 nan 8.210 nan 0.000 0.410 190 A N 0.939 123.803 122.820 0.072 0.000 1.903 190 A HA -0.326 4.009 4.320 0.024 0.000 0.219 190 A C 2.267 179.903 177.584 0.086 0.000 1.191 190 A CA 2.155 54.230 52.037 0.064 0.000 0.638 190 A CB -1.232 17.811 19.000 0.071 0.000 0.823 190 A HN 0.489 nan 8.150 nan 0.000 0.451 191 F N 0.649 120.603 119.950 0.007 0.000 2.113 191 F HA 0.021 4.562 4.527 0.025 0.000 0.297 191 F C 2.554 178.413 175.800 0.099 0.000 1.103 191 F CA 1.227 59.251 58.000 0.039 0.000 1.248 191 F CB -0.506 38.487 39.000 -0.011 0.000 0.999 191 F HN 0.253 nan 8.300 nan 0.000 0.475 192 A N 0.378 123.239 122.820 0.069 0.000 1.908 192 A HA -0.094 4.241 4.320 0.024 0.000 0.218 192 A C 2.483 180.012 177.584 -0.092 0.000 1.181 192 A CA 1.749 53.769 52.037 -0.030 0.000 0.627 192 A CB -1.856 17.164 19.000 0.033 0.000 0.818 192 A HN 0.521 nan 8.150 nan 0.000 0.445 193 G N -0.951 107.810 108.800 -0.066 0.000 2.422 193 G HA2 -0.214 3.761 3.960 0.024 0.000 0.218 193 G HA3 -0.214 3.761 3.960 0.024 0.000 0.218 193 G C 1.463 176.274 174.900 -0.148 0.000 1.146 193 G CA 0.945 45.998 45.100 -0.079 0.000 0.769 193 G HN 0.654 nan 8.290 nan 0.000 0.547 194 Q N -0.304 119.359 119.800 -0.229 0.000 2.444 194 Q HA 0.089 4.443 4.340 0.024 0.000 0.206 194 Q C 0.364 175.923 176.000 -0.734 0.000 0.948 194 Q CA 0.326 55.884 55.803 -0.409 0.000 0.946 194 Q CB 0.225 28.718 28.738 -0.408 0.000 1.027 194 Q HN 0.606 nan 8.270 nan 0.000 0.513 195 H N -0.864 118.023 119.070 -0.305 0.000 2.885 195 H HA 0.140 4.711 4.556 0.025 0.000 0.237 195 H C -0.447 174.795 175.328 -0.143 0.000 1.229 195 H CA -0.275 55.624 56.048 -0.247 0.000 0.947 195 H CB 0.135 29.669 29.762 -0.381 0.000 2.223 195 H HN 0.326 nan 8.280 nan 0.000 0.628 196 N N 1.424 120.089 118.700 -0.059 0.000 2.710 196 N HA -0.174 4.580 4.740 0.024 0.000 0.249 196 N C -0.619 174.872 175.510 -0.031 0.000 1.059 196 N CA 0.139 53.168 53.050 -0.036 0.000 0.720 196 N CB -0.408 38.069 38.487 -0.016 0.000 0.983 196 N HN 0.371 nan 8.380 nan 0.000 0.544 197 M N 0.978 120.549 119.600 -0.049 0.000 2.180 197 M HA 0.383 4.877 4.480 0.024 0.000 0.350 197 M C 0.452 176.716 176.300 -0.060 0.000 1.125 197 M CA -0.389 54.868 55.300 -0.071 0.000 1.031 197 M CB 1.616 34.166 32.600 -0.083 0.000 1.623 197 M HN 0.153 nan 8.290 nan 0.000 0.451 198 A N 3.757 126.535 122.820 -0.069 0.000 2.450 198 A HA 0.476 4.811 4.320 0.024 0.000 0.255 198 A C -0.221 177.332 177.584 -0.052 0.000 1.096 198 A CA -0.470 51.534 52.037 -0.054 0.000 0.778 198 A CB 0.079 19.047 19.000 -0.055 0.000 1.031 198 A HN 0.655 nan 8.150 nan 0.000 0.494 199 V N 3.691 123.584 119.914 -0.034 0.000 2.439 199 V HA 0.548 4.683 4.120 0.024 0.000 0.282 199 V C 0.257 176.332 176.094 -0.032 0.000 1.039 199 V CA -0.252 62.033 62.300 -0.024 0.000 0.913 199 V CB 0.976 32.794 31.823 -0.008 0.000 0.983 199 V HN 0.778 nan 8.190 nan 0.000 0.460 200 V N 3.956 123.848 119.914 -0.037 0.000 3.181 200 V HA 0.862 4.996 4.120 0.024 0.000 0.308 200 V C -0.289 175.776 176.094 -0.048 0.000 1.214 200 V CA -0.029 62.242 62.300 -0.049 0.000 1.053 200 V CB 3.136 34.917 31.823 -0.069 0.000 1.069 200 V HN 1.063 nan 8.190 nan 0.000 0.441 201 T N 0.827 115.345 114.554 -0.060 0.000 2.907 201 T HA 0.523 4.888 4.350 0.024 0.000 0.292 201 T C 0.967 175.616 174.700 -0.085 0.000 1.043 201 T CA -0.523 61.537 62.100 -0.067 0.000 1.003 201 T CB 1.471 70.307 68.868 -0.054 0.000 1.084 201 T HN 0.484 nan 8.240 nan 0.000 0.483 202 I N 0.865 121.370 120.570 -0.109 0.000 2.361 202 I HA -0.123 4.062 4.170 0.024 0.000 0.251 202 I C 2.620 178.692 176.117 -0.075 0.000 1.133 202 I CA 1.223 62.456 61.300 -0.111 0.000 1.413 202 I CB -0.311 37.593 38.000 -0.159 0.000 1.073 202 I HN 0.797 nan 8.210 nan 0.000 0.424 203 E N 0.957 121.115 120.200 -0.069 0.000 2.051 203 E HA -0.227 4.138 4.350 0.024 0.000 0.192 203 E C 1.692 178.252 176.600 -0.067 0.000 0.991 203 E CA 1.344 57.710 56.400 -0.056 0.000 0.799 203 E CB -0.122 29.548 29.700 -0.050 0.000 0.748 203 E HN 0.471 nan 8.360 nan 0.000 0.449 204 D N 0.834 121.186 120.400 -0.079 0.000 2.123 204 D HA -0.166 4.489 4.640 0.024 0.000 0.196 204 D C 1.983 178.239 176.300 -0.073 0.000 0.992 204 D CA 0.736 54.673 54.000 -0.104 0.000 0.833 204 D CB -0.224 40.521 40.800 -0.092 0.000 0.954 204 D HN 0.069 nan 8.370 nan 0.000 0.455 205 L N 0.277 121.470 121.223 -0.050 0.000 2.109 205 L HA -0.082 4.272 4.340 0.024 0.000 0.207 205 L C 2.258 179.161 176.870 0.055 0.000 1.086 205 L CA 1.028 55.861 54.840 -0.011 0.000 0.760 205 L CB -0.287 41.742 42.059 -0.051 0.000 0.910 205 L HN -0.142 nan 8.230 nan 0.000 0.437 206 V N -0.109 119.813 119.914 0.013 0.000 2.295 206 V HA -0.320 3.814 4.120 0.024 0.000 0.246 206 V C 2.749 178.871 176.094 0.047 0.000 1.049 206 V CA 1.721 64.038 62.300 0.028 0.000 1.024 206 V CB -1.025 30.798 31.823 -0.000 0.000 0.648 206 V HN 0.606 nan 8.190 nan 0.000 0.447 207 A N -0.987 121.829 122.820 -0.007 0.000 1.865 207 A HA -0.320 4.015 4.320 0.024 0.000 0.217 207 A C 2.154 179.756 177.584 0.030 0.000 1.191 207 A CA 2.352 54.361 52.037 -0.047 0.000 0.623 207 A CB -1.006 17.874 19.000 -0.199 0.000 0.826 207 A HN 0.649 nan 8.150 nan 0.000 0.444 208 Y N 0.463 120.694 120.300 -0.115 0.000 2.102 208 Y HA -0.290 4.275 4.550 0.024 0.000 0.280 208 Y C 2.603 178.731 175.900 0.380 0.000 1.178 208 Y CA 2.425 60.640 58.100 0.192 0.000 1.146 208 Y CB -0.219 38.291 38.460 0.084 0.000 0.968 208 Y HN 0.254 nan 8.280 nan 0.000 0.504 209 R N -0.399 120.327 120.500 0.377 0.000 2.062 209 R HA -0.148 4.207 4.340 0.024 0.000 0.229 209 R C 2.360 178.768 176.300 0.180 0.000 1.128 209 R CA 1.501 57.769 56.100 0.280 0.000 0.960 209 R CB -0.369 30.047 30.300 0.195 0.000 0.855 209 R HN 0.506 nan 8.270 nan 0.000 0.432 210 Q N 0.353 120.234 119.800 0.136 0.000 2.029 210 Q HA -0.260 4.095 4.340 0.024 0.000 0.209 210 Q C 2.210 178.251 176.000 0.068 0.000 0.999 210 Q CA 2.023 57.878 55.803 0.088 0.000 0.857 210 Q CB -0.379 28.401 28.738 0.070 0.000 0.926 210 Q HN 0.348 nan 8.270 nan 0.000 0.415 211 A N 1.811 124.684 122.820 0.088 0.000 1.859 211 A HA -0.196 4.139 4.320 0.024 0.000 0.218 211 A C 1.126 178.607 177.584 -0.172 0.000 1.242 211 A CA 1.427 53.426 52.037 -0.064 0.000 0.661 211 A CB -1.312 17.623 19.000 -0.108 0.000 0.842 211 A HN 0.398 nan 8.150 nan 0.000 0.455 212 H N 0.000 119.006 119.070 -0.106 0.000 2.539 212 H HA 0.000 4.571 4.556 0.025 0.000 0.296 212 H CA 0.000 55.992 56.048 -0.094 0.000 1.023 212 H CB 0.000 29.684 29.762 -0.131 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496