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 2uxp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLHETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.740 174.700 0.066 0.000 1.109 5 T CA 0.000 62.134 62.100 0.057 0.000 1.349 5 T CB 0.000 68.892 68.868 0.040 0.000 0.612 6 K N 2.195 122.640 120.400 0.075 0.000 2.441 6 K HA 0.472 4.796 4.320 0.007 0.000 0.273 6 K C 1.205 177.849 176.600 0.072 0.000 1.090 6 K CA 1.415 57.740 56.287 0.063 0.000 1.158 6 K CB -1.605 30.928 32.500 0.056 0.000 0.847 6 K HN 1.290 nan 8.250 nan 0.000 0.483 7 E N 1.848 122.079 120.200 0.051 0.000 2.209 7 E HA -0.149 4.205 4.350 0.007 0.000 0.196 7 E C 2.356 178.989 176.600 0.055 0.000 0.993 7 E CA 2.071 58.500 56.400 0.048 0.000 0.819 7 E CB -1.055 28.663 29.700 0.031 0.000 0.745 7 E HN 1.088 nan 8.360 nan 0.000 0.477 8 E N 0.132 120.363 120.200 0.051 0.000 2.118 8 E HA 0.126 4.480 4.350 0.007 0.000 0.195 8 E C 2.457 179.114 176.600 0.095 0.000 0.992 8 E CA 1.996 58.426 56.400 0.051 0.000 0.804 8 E CB -0.808 28.907 29.700 0.025 0.000 0.741 8 E HN 0.924 nan 8.360 nan 0.000 0.458 9 A N -0.118 122.790 122.820 0.148 0.000 1.874 9 A HA 0.167 4.491 4.320 0.007 0.000 0.214 9 A C 2.728 180.474 177.584 0.271 0.000 1.189 9 A CA 2.540 54.760 52.037 0.303 0.000 0.615 9 A CB -0.906 18.348 19.000 0.422 0.000 0.830 9 A HN 0.739 nan 8.150 nan 0.000 0.443 10 Q N 0.672 120.576 119.800 0.173 0.000 2.197 10 Q HA -0.258 4.086 4.340 0.007 0.000 0.207 10 Q C 1.784 177.818 176.000 0.056 0.000 0.984 10 Q CA 2.208 58.074 55.803 0.105 0.000 0.869 10 Q CB -1.148 27.634 28.738 0.074 0.000 0.906 10 Q HN 0.986 nan 8.270 nan 0.000 0.426 11 E N 0.127 120.358 120.200 0.053 0.000 2.112 11 E HA -0.144 4.210 4.350 0.007 0.000 0.190 11 E C 2.175 178.776 176.600 0.001 0.000 0.979 11 E CA 1.648 58.062 56.400 0.023 0.000 0.814 11 E CB -0.539 29.175 29.700 0.023 0.000 0.762 11 E HN 0.660 nan 8.360 nan 0.000 0.460 12 T N -0.530 114.032 114.554 0.012 0.000 2.821 12 T HA -0.133 4.221 4.350 0.007 0.000 0.267 12 T C 2.117 176.693 174.700 -0.206 0.000 1.046 12 T CA 1.048 63.125 62.100 -0.039 0.000 1.139 12 T CB -0.242 68.670 68.868 0.073 0.000 0.871 12 T HN 0.139 nan 8.240 nan 0.000 0.454 13 R N 1.346 121.651 120.500 -0.325 0.000 2.070 13 R HA 0.030 4.374 4.340 0.007 0.000 0.233 13 R C 2.776 179.031 176.300 -0.075 0.000 1.137 13 R CA 1.503 57.401 56.100 -0.337 0.000 0.945 13 R CB -0.905 29.280 30.300 -0.191 0.000 0.845 13 R HN 0.480 nan 8.270 nan 0.000 0.430 14 A N 0.482 123.278 122.820 -0.039 0.000 2.024 14 A HA -0.221 4.103 4.320 0.007 0.000 0.220 14 A C 1.966 179.531 177.584 -0.032 0.000 1.164 14 A CA 1.532 53.559 52.037 -0.016 0.000 0.643 14 A CB -0.336 18.659 19.000 -0.009 0.000 0.806 14 A HN 0.545 nan 8.150 nan 0.000 0.451 15 Q N -0.957 118.815 119.800 -0.045 0.000 2.163 15 Q HA 0.015 4.359 4.340 0.007 0.000 0.198 15 Q C 1.889 177.851 176.000 -0.063 0.000 0.954 15 Q CA 0.718 56.492 55.803 -0.048 0.000 0.851 15 Q CB -0.105 28.610 28.738 -0.039 0.000 0.928 15 Q HN 0.575 nan 8.270 nan 0.000 0.459 16 I N 1.002 121.534 120.570 -0.063 0.000 2.163 16 I HA -0.275 3.899 4.170 0.007 0.000 0.243 16 I C 2.245 178.286 176.117 -0.127 0.000 1.085 16 I CA 1.574 62.833 61.300 -0.067 0.000 1.347 16 I CB -0.953 37.069 38.000 0.036 0.000 1.044 16 I HN 0.265 nan 8.210 nan 0.000 0.408 17 I N 1.032 121.547 120.570 -0.091 0.000 2.226 17 I HA -0.274 3.900 4.170 0.007 0.000 0.245 17 I C 2.972 179.014 176.117 -0.126 0.000 1.100 17 I CA 1.749 62.972 61.300 -0.128 0.000 1.374 17 I CB -0.745 37.229 38.000 -0.044 0.000 1.057 17 I HN 0.303 nan 8.210 nan 0.000 0.413 18 E N 1.140 121.286 120.200 -0.091 0.000 2.110 18 E HA -0.184 4.171 4.350 0.007 0.000 0.193 18 E C 2.255 178.789 176.600 -0.110 0.000 0.988 18 E CA 1.551 57.900 56.400 -0.084 0.000 0.804 18 E CB -0.773 28.891 29.700 -0.061 0.000 0.745 18 E HN 0.630 nan 8.360 nan 0.000 0.458 19 A N 0.453 123.195 122.820 -0.130 0.000 1.970 19 A HA 0.426 4.751 4.320 0.007 0.000 0.216 19 A C 2.776 180.212 177.584 -0.247 0.000 1.170 19 A CA 1.758 53.705 52.037 -0.149 0.000 0.645 19 A CB -0.437 18.487 19.000 -0.126 0.000 0.816 19 A HN 0.905 nan 8.150 nan 0.000 0.447 20 A N 0.130 122.742 122.820 -0.347 0.000 1.902 20 A HA -0.205 4.120 4.320 0.007 0.000 0.217 20 A C 2.046 179.280 177.584 -0.583 0.000 1.181 20 A CA 1.796 53.430 52.037 -0.672 0.000 0.623 20 A CB -0.542 18.063 19.000 -0.659 0.000 0.818 20 A HN 0.673 nan 8.150 nan 0.000 0.443 21 E N -0.213 119.839 120.200 -0.247 0.000 2.038 21 E HA -0.266 4.088 4.350 0.007 0.000 0.195 21 E C 2.435 179.026 176.600 -0.016 0.000 1.000 21 E CA 1.849 58.211 56.400 -0.063 0.000 0.803 21 E CB -0.262 29.409 29.700 -0.049 0.000 0.750 21 E HN 0.517 nan 8.360 nan 0.000 0.448 22 R N 0.574 121.034 120.500 -0.066 0.000 2.096 22 R HA 0.012 4.356 4.340 0.007 0.000 0.235 22 R C 2.274 178.588 176.300 0.024 0.000 1.127 22 R CA 1.722 57.812 56.100 -0.016 0.000 0.968 22 R CB -1.346 28.926 30.300 -0.046 0.000 0.861 22 R HN 0.419 nan 8.270 nan 0.000 0.440 23 A N 0.222 122.994 122.820 -0.080 0.000 1.826 23 A HA 0.125 4.449 4.320 0.007 0.000 0.214 23 A C 2.275 179.910 177.584 0.085 0.000 1.212 23 A CA 1.301 53.298 52.037 -0.066 0.000 0.605 23 A CB -0.697 18.170 19.000 -0.221 0.000 0.861 23 A HN 0.544 nan 8.150 nan 0.000 0.447 24 F N -1.880 118.091 119.950 0.035 0.000 2.141 24 F HA -0.322 4.206 4.527 0.002 0.000 0.300 24 F C 2.347 178.182 175.800 0.057 0.000 1.079 24 F CA 1.653 59.672 58.000 0.032 0.000 1.264 24 F CB -0.423 38.592 39.000 0.024 0.000 1.011 24 F HN 0.441 nan 8.300 nan 0.000 0.487 25 Y N 0.944 121.346 120.300 0.171 0.000 2.181 25 Y HA -0.242 4.313 4.550 0.008 0.000 0.288 25 Y C 2.402 178.340 175.900 0.063 0.000 1.146 25 Y CA 1.883 60.039 58.100 0.094 0.000 1.164 25 Y CB -0.298 38.196 38.460 0.056 0.000 0.982 25 Y HN -0.103 nan 8.280 nan 0.000 0.515 26 K N -0.745 119.743 120.400 0.146 0.000 2.137 26 K HA -0.006 4.318 4.320 0.007 0.000 0.202 26 K C 2.351 178.956 176.600 0.007 0.000 1.052 26 K CA 1.277 57.597 56.287 0.054 0.000 0.961 26 K CB 0.048 32.603 32.500 0.092 0.000 0.741 26 K HN 0.191 nan 8.250 nan 0.000 0.452 27 R N 0.661 121.191 120.500 0.050 0.000 2.279 27 R HA 0.263 4.607 4.340 0.007 0.000 0.195 27 R C 0.691 177.018 176.300 0.046 0.000 0.905 27 R CA 0.862 56.989 56.100 0.044 0.000 1.044 27 R CB -0.278 30.060 30.300 0.064 0.000 1.056 27 R HN 0.419 nan 8.270 nan 0.000 0.535 28 G N -1.266 107.584 108.800 0.084 0.000 2.690 28 G HA2 -0.095 3.869 3.960 0.007 0.000 0.686 28 G HA3 -0.095 3.869 3.960 0.007 0.000 0.686 28 G C 0.772 175.694 174.900 0.036 0.000 1.277 28 G CA -0.231 44.890 45.100 0.036 0.000 0.799 28 G HN 0.634 nan 8.290 nan 0.000 0.613 29 V N 1.297 121.102 119.914 -0.183 0.000 2.427 29 V HA -0.004 4.120 4.120 0.007 0.000 0.248 29 V C 3.261 179.245 176.094 -0.183 0.000 1.051 29 V CA 3.251 65.273 62.300 -0.464 0.000 1.048 29 V CB -1.131 30.302 31.823 -0.649 0.000 0.666 29 V HN 1.655 nan 8.190 nan 0.000 0.456 30 A N 0.515 123.275 122.820 -0.101 0.000 1.858 30 A HA -0.164 4.160 4.320 0.007 0.000 0.216 30 A C 1.995 179.579 177.584 0.001 0.000 1.190 30 A CA 1.429 53.440 52.037 -0.043 0.000 0.617 30 A CB -0.344 18.635 19.000 -0.035 0.000 0.827 30 A HN 0.541 nan 8.150 nan 0.000 0.443 31 R N 0.062 120.572 120.500 0.017 0.000 3.534 31 R HA 0.271 4.616 4.340 0.007 0.000 0.312 31 R C -1.125 175.215 176.300 0.066 0.000 1.419 31 R CA 0.078 56.200 56.100 0.035 0.000 1.262 31 R CB 0.143 30.457 30.300 0.023 0.000 1.437 31 R HN 0.236 nan 8.270 nan 0.000 0.627 32 T N 0.625 115.240 114.554 0.101 0.000 2.965 32 T HA 0.341 4.695 4.350 0.007 0.000 0.306 32 T C 0.160 174.951 174.700 0.153 0.000 0.991 32 T CA -0.479 61.711 62.100 0.150 0.000 1.001 32 T CB 1.675 70.715 68.868 0.286 0.000 0.984 32 T HN 0.385 nan 8.240 nan 0.000 0.446 33 T N 2.140 116.758 114.554 0.106 0.000 2.913 33 T HA 0.595 4.949 4.350 0.007 0.000 0.287 33 T C 1.595 176.345 174.700 0.084 0.000 1.008 33 T CA -0.654 61.508 62.100 0.102 0.000 1.067 33 T CB 0.276 69.197 68.868 0.089 0.000 0.996 33 T HN 0.555 nan 8.240 nan 0.000 0.513 34 L N 1.518 122.791 121.223 0.083 0.000 2.127 34 L HA -0.125 4.219 4.340 0.007 0.000 0.211 34 L C 3.249 180.101 176.870 -0.030 0.000 1.089 34 L CA 1.372 56.214 54.840 0.003 0.000 0.757 34 L CB -0.626 41.408 42.059 -0.042 0.000 0.899 34 L HN 0.872 nan 8.230 nan 0.000 0.434 35 A N 0.253 123.095 122.820 0.037 0.000 1.978 35 A HA -0.235 4.089 4.320 0.007 0.000 0.220 35 A C 1.779 179.372 177.584 0.014 0.000 1.170 35 A CA 2.090 54.152 52.037 0.042 0.000 0.636 35 A CB -0.495 18.556 19.000 0.085 0.000 0.810 35 A HN 0.394 nan 8.150 nan 0.000 0.448 36 D N 0.054 120.460 120.400 0.011 0.000 2.144 36 D HA -0.089 4.556 4.640 0.007 0.000 0.200 36 D C 1.657 177.935 176.300 -0.037 0.000 0.978 36 D CA 1.134 55.132 54.000 -0.003 0.000 0.833 36 D CB -0.304 40.503 40.800 0.011 0.000 0.961 36 D HN 0.572 nan 8.370 nan 0.000 0.470 37 I N 0.767 121.296 120.570 -0.069 0.000 2.353 37 I HA -0.150 4.025 4.170 0.007 0.000 0.248 37 I C 2.408 178.481 176.117 -0.074 0.000 1.119 37 I CA 0.639 61.874 61.300 -0.109 0.000 1.417 37 I CB -0.293 37.603 38.000 -0.173 0.000 1.078 37 I HN -0.058 nan 8.210 nan 0.000 0.421 38 A N 1.254 124.042 122.820 -0.054 0.000 1.873 38 A HA -0.308 4.016 4.320 0.007 0.000 0.218 38 A C 2.465 180.038 177.584 -0.017 0.000 1.193 38 A CA 2.705 54.724 52.037 -0.030 0.000 0.629 38 A CB -1.197 17.795 19.000 -0.014 0.000 0.826 38 A HN 0.453 nan 8.150 nan 0.000 0.447 39 E N -0.963 119.230 120.200 -0.012 0.000 2.106 39 E HA 0.100 4.454 4.350 0.007 0.000 0.192 39 E C 2.310 178.900 176.600 -0.016 0.000 0.984 39 E CA 2.077 58.473 56.400 -0.007 0.000 0.806 39 E CB -1.537 28.163 29.700 -0.000 0.000 0.750 39 E HN 1.291 nan 8.360 nan 0.000 0.458 40 L N -0.086 121.120 121.223 -0.030 0.000 2.109 40 L HA 0.598 4.942 4.340 0.007 0.000 0.207 40 L C 2.904 179.750 176.870 -0.041 0.000 1.086 40 L CA 2.348 57.166 54.840 -0.038 0.000 0.760 40 L CB -1.244 40.781 42.059 -0.057 0.000 0.910 40 L HN 0.705 nan 8.230 nan 0.000 0.437 41 A N -1.319 121.475 122.820 -0.044 0.000 2.195 41 A HA 0.432 4.757 4.320 0.007 0.000 0.210 41 A C 1.999 179.570 177.584 -0.023 0.000 1.165 41 A CA 1.016 53.029 52.037 -0.040 0.000 0.806 41 A CB -0.608 18.362 19.000 -0.050 0.000 0.847 41 A HN 2.172 nan 8.150 nan 0.000 0.482 42 G N -0.737 108.054 108.800 -0.016 0.000 2.272 42 G HA2 -0.106 3.858 3.960 0.007 0.000 0.280 42 G HA3 -0.106 3.858 3.960 0.007 0.000 0.280 42 G C -0.124 174.776 174.900 0.001 0.000 1.067 42 G CA 0.332 45.429 45.100 -0.006 0.000 0.902 42 G HN 1.017 nan 8.290 nan 0.000 0.500 43 V N -0.716 119.201 119.914 0.005 0.000 2.962 43 V HA 0.777 4.901 4.120 0.007 0.000 0.313 43 V C 0.876 176.987 176.094 0.028 0.000 1.099 43 V CA -0.294 62.018 62.300 0.019 0.000 0.971 43 V CB 1.840 33.680 31.823 0.028 0.000 1.028 43 V HN 0.695 nan 8.190 nan 0.000 0.430 44 T N 2.082 116.660 114.554 0.040 0.000 2.946 44 T HA 0.274 4.629 4.350 0.007 0.000 0.311 44 T C 1.470 176.211 174.700 0.070 0.000 1.063 44 T CA 0.882 63.014 62.100 0.052 0.000 1.139 44 T CB 0.989 69.886 68.868 0.048 0.000 0.994 44 T HN 1.037 nan 8.240 nan 0.000 0.547 45 R N 3.500 124.054 120.500 0.090 0.000 2.083 45 R HA 0.006 4.350 4.340 0.007 0.000 0.237 45 R C 2.783 179.197 176.300 0.190 0.000 1.137 45 R CA 2.423 58.588 56.100 0.108 0.000 0.951 45 R CB -1.956 28.483 30.300 0.231 0.000 0.851 45 R HN 0.955 nan 8.270 nan 0.000 0.434 46 G N 0.158 109.150 108.800 0.321 0.000 2.462 46 G HA2 -0.009 3.955 3.960 0.007 0.000 0.220 46 G HA3 -0.009 3.955 3.960 0.007 0.000 0.220 46 G C 1.954 177.033 174.900 0.299 0.000 1.121 46 G CA 1.424 46.764 45.100 0.400 0.000 0.758 46 G HN 0.884 nan 8.290 nan 0.000 0.559 47 A N 1.101 124.039 122.820 0.196 0.000 1.877 47 A HA -0.011 4.313 4.320 0.007 0.000 0.216 47 A C 2.379 180.180 177.584 0.361 0.000 1.186 47 A CA 1.392 53.577 52.037 0.247 0.000 0.620 47 A CB -0.374 18.747 19.000 0.202 0.000 0.822 47 A HN 0.392 nan 8.150 nan 0.000 0.443 48 I N -1.859 118.813 120.570 0.171 0.000 2.264 48 I HA -0.308 3.866 4.170 0.007 0.000 0.248 48 I C 2.341 178.512 176.117 0.090 0.000 1.111 48 I CA 1.552 62.918 61.300 0.111 0.000 1.382 48 I CB -0.600 37.306 38.000 -0.157 0.000 1.060 48 I HN 0.428 nan 8.210 nan 0.000 0.418 49 Y N -0.874 119.571 120.300 0.241 0.000 2.293 49 Y HA -0.251 4.302 4.550 0.004 0.000 0.291 49 Y C 2.423 178.421 175.900 0.163 0.000 1.137 49 Y CA 1.117 59.328 58.100 0.185 0.000 1.202 49 Y CB -0.427 38.120 38.460 0.144 0.000 0.990 49 Y HN 0.216 nan 8.280 nan 0.000 0.537 50 W N 0.504 121.858 121.300 0.090 0.000 2.379 50 W HA -0.175 4.488 4.660 0.005 0.000 0.307 50 W C 2.390 178.770 176.519 -0.230 0.000 1.200 50 W CA 1.921 59.210 57.345 -0.093 0.000 1.297 50 W CB -0.508 28.838 29.460 -0.190 0.000 1.140 50 W HN 0.098 nan 8.180 nan 0.000 0.507 51 H N -1.958 117.064 119.070 -0.080 0.000 2.333 51 H HA 0.048 4.608 4.556 0.007 0.000 0.302 51 H C -0.189 174.595 175.328 -0.906 0.000 1.075 51 H CA 1.352 57.062 56.048 -0.564 0.000 1.348 51 H CB -0.513 29.005 29.762 -0.408 0.000 1.393 51 H HN -0.057 nan 8.280 nan 0.000 0.509 52 F N 0.526 120.542 119.950 0.110 0.000 2.539 52 F HA 0.258 4.790 4.527 0.008 0.000 0.318 52 F C 0.928 176.793 175.800 0.109 0.000 1.135 52 F CA -1.000 57.042 58.000 0.069 0.000 0.915 52 F CB 1.309 40.343 39.000 0.057 0.000 1.176 52 F HN -0.186 nan 8.300 nan 0.000 0.440 53 N N 1.768 120.615 118.700 0.245 0.000 2.025 53 N HA -0.130 4.614 4.740 0.007 0.000 0.194 53 N C 0.141 175.819 175.510 0.281 0.000 1.069 53 N CA 1.357 54.548 53.050 0.236 0.000 0.855 53 N CB -0.474 38.096 38.487 0.139 0.000 1.054 53 N HN 0.691 nan 8.380 nan 0.000 0.427 54 N N 0.158 118.986 118.700 0.214 0.000 2.459 54 N HA 0.141 4.885 4.740 0.007 0.000 0.288 54 N C 0.474 176.082 175.510 0.163 0.000 1.186 54 N CA -0.664 52.497 53.050 0.185 0.000 0.917 54 N CB 1.505 40.069 38.487 0.128 0.000 1.219 54 N HN -0.024 nan 8.380 nan 0.000 0.525 55 K N -0.108 120.376 120.400 0.140 0.000 2.127 55 K HA -0.242 4.082 4.320 0.007 0.000 0.208 55 K C 1.512 178.164 176.600 0.087 0.000 1.047 55 K CA 1.725 58.089 56.287 0.128 0.000 0.927 55 K CB -0.612 31.964 32.500 0.127 0.000 0.716 55 K HN 0.658 nan 8.250 nan 0.000 0.450 56 A N 1.282 124.141 122.820 0.065 0.000 1.978 56 A HA -0.227 4.098 4.320 0.007 0.000 0.220 56 A C 1.984 179.606 177.584 0.063 0.000 1.170 56 A CA 1.847 53.909 52.037 0.042 0.000 0.636 56 A CB -0.539 18.481 19.000 0.034 0.000 0.810 56 A HN 0.637 nan 8.150 nan 0.000 0.448 57 E N -0.807 119.456 120.200 0.106 0.000 2.077 57 E HA -0.200 4.154 4.350 0.007 0.000 0.193 57 E C 1.863 178.540 176.600 0.128 0.000 0.989 57 E CA 1.261 57.762 56.400 0.168 0.000 0.800 57 E CB -0.153 29.712 29.700 0.276 0.000 0.746 57 E HN 0.446 nan 8.360 nan 0.000 0.452 58 L N 0.340 121.537 121.223 -0.043 0.000 1.988 58 L HA -0.150 4.195 4.340 0.007 0.000 0.207 58 L C 2.389 179.218 176.870 -0.068 0.000 1.071 58 L CA 1.331 55.965 54.840 -0.344 0.000 0.744 58 L CB -0.778 41.061 42.059 -0.365 0.000 0.893 58 L HN 0.039 nan 8.230 nan 0.000 0.433 59 V N -0.244 119.708 119.914 0.063 0.000 2.277 59 V HA -0.405 3.719 4.120 0.007 0.000 0.253 59 V C 2.631 178.747 176.094 0.038 0.000 1.067 59 V CA 2.104 64.437 62.300 0.055 0.000 1.047 59 V CB -0.892 30.906 31.823 -0.041 0.000 0.649 59 V HN 0.601 nan 8.190 nan 0.000 0.447 60 Q N 0.517 120.343 119.800 0.042 0.000 2.061 60 Q HA -0.195 4.149 4.340 0.007 0.000 0.204 60 Q C 2.148 178.187 176.000 0.064 0.000 0.984 60 Q CA 2.433 58.272 55.803 0.059 0.000 0.846 60 Q CB -0.748 28.036 28.738 0.075 0.000 0.902 60 Q HN 0.621 nan 8.270 nan 0.000 0.421 61 A N 0.006 122.868 122.820 0.069 0.000 1.940 61 A HA -0.147 4.178 4.320 0.007 0.000 0.219 61 A C 2.148 179.749 177.584 0.028 0.000 1.176 61 A CA 1.508 53.592 52.037 0.077 0.000 0.631 61 A CB -0.746 18.321 19.000 0.111 0.000 0.814 61 A HN 0.464 nan 8.150 nan 0.000 0.446 62 L N -1.053 120.178 121.223 0.014 0.000 2.027 62 L HA -0.136 4.208 4.340 0.007 0.000 0.206 62 L C 2.608 179.470 176.870 -0.014 0.000 1.074 62 L CA 1.362 56.210 54.840 0.013 0.000 0.745 62 L CB -0.532 41.566 42.059 0.064 0.000 0.898 62 L HN 0.531 nan 8.230 nan 0.000 0.433 63 L N -0.064 121.155 121.223 -0.007 0.000 2.043 63 L HA -0.290 4.054 4.340 0.007 0.000 0.212 63 L C 2.002 178.774 176.870 -0.163 0.000 1.075 63 L CA 1.791 56.604 54.840 -0.046 0.000 0.752 63 L CB -0.290 41.785 42.059 0.026 0.000 0.891 63 L HN 0.260 nan 8.230 nan 0.000 0.432 64 D N -0.357 120.008 120.400 -0.059 0.000 2.097 64 D HA -0.187 4.457 4.640 0.007 0.000 0.195 64 D C 2.472 178.706 176.300 -0.109 0.000 0.989 64 D CA 1.634 55.616 54.000 -0.030 0.000 0.827 64 D CB -0.290 40.552 40.800 0.069 0.000 0.966 64 D HN 0.537 nan 8.370 nan 0.000 0.456 65 S N 0.227 115.880 115.700 -0.078 0.000 2.441 65 S HA -0.171 4.304 4.470 0.007 0.000 0.242 65 S C 2.029 176.551 174.600 -0.129 0.000 1.018 65 S CA 0.683 58.839 58.200 -0.072 0.000 0.988 65 S CB -0.692 62.481 63.200 -0.046 0.000 0.778 65 S HN 0.290 nan 8.310 nan 0.000 0.498 66 L N 0.426 121.510 121.223 -0.232 0.000 2.156 66 L HA -0.023 4.321 4.340 0.007 0.000 0.208 66 L C 2.529 179.287 176.870 -0.187 0.000 1.095 66 L CA 1.162 55.862 54.840 -0.233 0.000 0.770 66 L CB -0.743 41.156 42.059 -0.267 0.000 0.914 66 L HN 0.412 nan 8.230 nan 0.000 0.439 67 H N -0.288 118.794 119.070 0.019 0.000 2.535 67 H HA 0.043 4.603 4.556 0.007 0.000 0.273 67 H C 2.353 177.663 175.328 -0.029 0.000 0.983 67 H CA 1.085 57.158 56.048 0.041 0.000 1.238 67 H CB -0.198 29.600 29.762 0.059 0.000 1.412 67 H HN 0.435 nan 8.280 nan 0.000 0.562 68 E N 1.421 121.626 120.200 0.007 0.000 2.038 68 E HA -0.154 4.200 4.350 0.007 0.000 0.195 68 E C 2.245 178.787 176.600 -0.096 0.000 1.000 68 E CA 1.850 58.236 56.400 -0.024 0.000 0.803 68 E CB -1.305 28.373 29.700 -0.036 0.000 0.750 68 E HN 0.467 nan 8.360 nan 0.000 0.448 69 T N -0.198 114.191 114.554 -0.275 0.000 2.977 69 T HA -0.097 4.257 4.350 0.007 0.000 0.271 69 T C 1.181 175.707 174.700 -0.290 0.000 1.105 69 T CA 1.219 63.109 62.100 -0.350 0.000 1.116 69 T CB -0.219 68.352 68.868 -0.494 0.000 0.878 69 T HN 0.662 nan 8.240 nan 0.000 0.509 70 H N -0.363 118.747 119.070 0.067 0.000 2.874 70 H HA 0.229 4.789 4.556 0.007 0.000 0.264 70 H C 1.828 177.201 175.328 0.074 0.000 1.007 70 H CA -0.402 55.685 56.048 0.065 0.000 1.207 70 H CB -0.118 29.674 29.762 0.049 0.000 1.487 70 H HN 0.283 nan 8.280 nan 0.000 0.505 71 D N 1.730 122.220 120.400 0.150 0.000 2.157 71 D HA -0.272 4.372 4.640 0.007 0.000 0.191 71 D C 1.945 178.317 176.300 0.119 0.000 1.004 71 D CA 1.721 55.791 54.000 0.118 0.000 0.854 71 D CB 0.119 40.974 40.800 0.092 0.000 0.936 71 D HN 0.423 nan 8.370 nan 0.000 0.446 72 H N 0.675 119.774 119.070 0.048 0.000 2.251 72 H HA -0.109 4.451 4.556 0.007 0.000 0.294 72 H C 2.441 177.792 175.328 0.038 0.000 1.078 72 H CA 2.177 58.247 56.048 0.037 0.000 1.246 72 H CB -0.722 29.060 29.762 0.032 0.000 1.358 72 H HN 0.137 nan 8.280 nan 0.000 0.488 73 L N -0.255 120.876 121.223 -0.154 0.000 2.046 73 L HA -0.142 4.202 4.340 0.007 0.000 0.208 73 L C 2.947 179.748 176.870 -0.116 0.000 1.077 73 L CA 1.032 55.751 54.840 -0.201 0.000 0.747 73 L CB -1.005 41.031 42.059 -0.039 0.000 0.896 73 L HN 0.471 nan 8.230 nan 0.000 0.432 74 A N 0.754 123.554 122.820 -0.032 0.000 1.873 74 A HA -0.296 4.029 4.320 0.007 0.000 0.218 74 A C 2.748 180.307 177.584 -0.042 0.000 1.193 74 A CA 2.855 54.880 52.037 -0.021 0.000 0.629 74 A CB -0.931 18.082 19.000 0.021 0.000 0.826 74 A HN 0.404 nan 8.150 nan 0.000 0.447 75 R N -0.844 119.631 120.500 -0.042 0.000 2.073 75 R HA 0.086 4.430 4.340 0.007 0.000 0.234 75 R C 2.633 178.894 176.300 -0.065 0.000 1.134 75 R CA 2.440 58.516 56.100 -0.040 0.000 0.952 75 R CB -1.789 28.503 30.300 -0.014 0.000 0.850 75 R HN 1.052 nan 8.270 nan 0.000 0.433 76 A N 1.452 124.198 122.820 -0.124 0.000 1.892 76 A HA -0.193 4.131 4.320 0.007 0.000 0.218 76 A C 2.617 180.152 177.584 -0.082 0.000 1.188 76 A CA 2.676 54.636 52.037 -0.128 0.000 0.631 76 A CB -0.793 18.067 19.000 -0.233 0.000 0.822 76 A HN 0.963 nan 8.150 nan 0.000 0.447 77 S N -0.567 115.086 115.700 -0.079 0.000 2.474 77 S HA -0.101 4.373 4.470 0.007 0.000 0.235 77 S C 1.394 175.969 174.600 -0.042 0.000 0.997 77 S CA 1.381 59.549 58.200 -0.053 0.000 0.949 77 S CB -0.221 62.951 63.200 -0.048 0.000 0.766 77 S HN 0.709 nan 8.310 nan 0.000 0.517 78 E N 1.142 121.317 120.200 -0.042 0.000 2.290 78 E HA 0.190 4.544 4.350 0.007 0.000 0.197 78 E C 0.562 177.144 176.600 -0.030 0.000 0.948 78 E CA 0.005 56.384 56.400 -0.035 0.000 0.895 78 E CB 0.152 29.831 29.700 -0.035 0.000 0.865 78 E HN 0.399 nan 8.360 nan 0.000 0.486 79 S N 1.394 117.076 115.700 -0.029 0.000 2.593 79 S HA -0.144 4.331 4.470 0.007 0.000 0.300 79 S C 1.070 175.659 174.600 -0.019 0.000 1.267 79 S CA 0.092 58.279 58.200 -0.022 0.000 1.065 79 S CB 0.608 63.795 63.200 -0.021 0.000 0.807 79 S HN 0.292 nan 8.310 nan 0.000 0.499 80 E N 2.637 122.828 120.200 -0.015 0.000 2.204 80 E HA -0.147 4.207 4.350 0.007 0.000 0.194 80 E C 0.509 177.103 176.600 -0.010 0.000 0.989 80 E CA 1.206 57.599 56.400 -0.013 0.000 0.824 80 E CB 0.033 29.727 29.700 -0.010 0.000 0.756 80 E HN 0.775 nan 8.360 nan 0.000 0.477 81 D N 0.724 121.119 120.400 -0.009 0.000 2.340 81 D HA -0.070 4.574 4.640 0.007 0.000 0.220 81 D C 0.187 176.482 176.300 -0.007 0.000 1.039 81 D CA 0.198 54.194 54.000 -0.006 0.000 0.866 81 D CB 0.057 40.855 40.800 -0.003 0.000 0.913 81 D HN 0.101 nan 8.370 nan 0.000 0.523 82 E N 1.168 121.361 120.200 -0.012 0.000 2.366 82 E HA 0.122 4.476 4.350 0.007 0.000 0.266 82 E C 1.050 177.643 176.600 -0.011 0.000 1.015 82 E CA -0.124 56.267 56.400 -0.015 0.000 0.906 82 E CB 1.128 30.813 29.700 -0.025 0.000 0.979 82 E HN 0.074 nan 8.360 nan 0.000 0.443 83 V N 3.635 123.544 119.914 -0.008 0.000 2.379 83 V HA -0.081 4.043 4.120 0.007 0.000 0.245 83 V C 1.180 177.270 176.094 -0.006 0.000 1.044 83 V CA 2.301 64.598 62.300 -0.005 0.000 1.036 83 V CB -0.193 31.628 31.823 -0.002 0.000 0.664 83 V HN 0.671 nan 8.190 nan 0.000 0.453 84 D N -0.827 119.568 120.400 -0.008 0.000 2.634 84 D HA 0.264 4.908 4.640 0.007 0.000 0.318 84 D C -1.621 174.671 176.300 -0.012 0.000 1.226 84 D CA -1.812 52.183 54.000 -0.008 0.000 0.899 84 D CB 1.068 41.866 40.800 -0.004 0.000 1.025 84 D HN 0.288 nan 8.370 nan 0.000 0.501 85 P HA -0.134 nan 4.420 nan 0.000 0.218 85 P C 1.600 178.891 177.300 -0.015 0.000 1.149 85 P CA 0.231 63.320 63.100 -0.019 0.000 0.817 85 P CB 0.604 32.292 31.700 -0.019 0.000 0.785 86 L N 0.353 121.571 121.223 -0.009 0.000 2.093 86 L HA 0.088 4.432 4.340 0.007 0.000 0.208 86 L C 2.499 179.369 176.870 -0.000 0.000 1.085 86 L CA 2.020 56.858 54.840 -0.003 0.000 0.755 86 L CB -1.611 40.447 42.059 -0.001 0.000 0.904 86 L HN -0.054 nan 8.230 nan 0.000 0.435 87 G N -1.421 107.378 108.800 -0.002 0.000 2.418 87 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 87 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 87 G C 1.669 176.568 174.900 -0.002 0.000 1.158 87 G CA 0.943 46.044 45.100 0.002 0.000 0.771 87 G HN 0.492 nan 8.290 nan 0.000 0.545 88 C N 0.129 119.420 119.300 -0.014 0.000 2.413 88 C HA -0.062 4.402 4.460 0.007 0.000 0.277 88 C C 2.856 177.831 174.990 -0.023 0.000 1.228 88 C CA 1.428 60.429 59.018 -0.028 0.000 1.731 88 C CB -0.779 26.932 27.740 -0.048 0.000 2.042 88 C HN 0.595 nan 8.230 nan 0.000 0.468 89 M N 0.124 119.713 119.600 -0.018 0.000 2.159 89 M HA -0.176 4.308 4.480 0.007 0.000 0.263 89 M C 2.421 178.720 176.300 -0.002 0.000 1.063 89 M CA 1.691 56.983 55.300 -0.014 0.000 1.110 89 M CB -0.413 32.184 32.600 -0.005 0.000 1.374 89 M HN 0.302 nan 8.290 nan 0.000 0.411 90 R N 0.139 120.645 120.500 0.011 0.000 2.062 90 R HA -0.151 4.193 4.340 0.007 0.000 0.231 90 R C 2.111 178.427 176.300 0.027 0.000 1.136 90 R CA 1.994 58.112 56.100 0.030 0.000 0.948 90 R CB -0.120 30.198 30.300 0.031 0.000 0.845 90 R HN 0.353 nan 8.270 nan 0.000 0.430 91 K N 0.501 120.911 120.400 0.016 0.000 2.097 91 K HA -0.157 4.167 4.320 0.007 0.000 0.206 91 K C 2.093 178.693 176.600 0.000 0.000 1.049 91 K CA 1.282 57.580 56.287 0.019 0.000 0.933 91 K CB -0.224 32.289 32.500 0.022 0.000 0.717 91 K HN 0.167 nan 8.250 nan 0.000 0.442 92 L N 1.055 122.262 121.223 -0.028 0.000 2.012 92 L HA -0.219 4.125 4.340 0.007 0.000 0.210 92 L C 1.909 178.673 176.870 -0.177 0.000 1.073 92 L CA 1.455 56.245 54.840 -0.084 0.000 0.748 92 L CB -0.138 41.871 42.059 -0.084 0.000 0.891 92 L HN 0.183 nan 8.230 nan 0.000 0.431 93 L N -1.136 120.004 121.223 -0.137 0.000 2.141 93 L HA -0.207 4.138 4.340 0.007 0.000 0.209 93 L C 2.470 179.236 176.870 -0.173 0.000 1.094 93 L CA 0.363 55.061 54.840 -0.236 0.000 0.763 93 L CB -0.550 41.470 42.059 -0.065 0.000 0.908 93 L HN 0.304 nan 8.230 nan 0.000 0.437 94 L N 0.036 121.270 121.223 0.018 0.000 2.056 94 L HA -0.213 4.131 4.340 0.007 0.000 0.207 94 L C 2.565 179.458 176.870 0.038 0.000 1.078 94 L CA 1.721 56.625 54.840 0.106 0.000 0.749 94 L CB -0.794 41.317 42.059 0.087 0.000 0.901 94 L HN 0.311 nan 8.230 nan 0.000 0.433 95 Q N -1.474 118.313 119.800 -0.021 0.000 2.369 95 Q HA -0.102 4.242 4.340 0.007 0.000 0.206 95 Q C 1.948 177.915 176.000 -0.054 0.000 0.963 95 Q CA 0.813 56.622 55.803 0.009 0.000 0.894 95 Q CB 0.283 29.064 28.738 0.072 0.000 0.965 95 Q HN 0.385 nan 8.270 nan 0.000 0.475 96 V N -0.060 119.669 119.914 -0.309 0.000 2.379 96 V HA -0.166 3.958 4.120 0.007 0.000 0.243 96 V C 1.652 177.574 176.094 -0.287 0.000 1.035 96 V CA 1.318 63.351 62.300 -0.445 0.000 1.035 96 V CB -0.515 30.875 31.823 -0.721 0.000 0.673 96 V HN 0.318 nan 8.190 nan 0.000 0.457 97 F N 0.987 120.861 119.950 -0.127 0.000 2.146 97 F HA -0.089 4.442 4.527 0.006 0.000 0.298 97 F C 2.404 178.095 175.800 -0.181 0.000 1.096 97 F CA 1.060 58.947 58.000 -0.187 0.000 1.275 97 F CB -1.097 37.795 39.000 -0.181 0.000 1.008 97 F HN 0.164 nan 8.300 nan 0.000 0.480 98 N N 0.504 119.248 118.700 0.073 0.000 2.018 98 N HA -0.244 4.500 4.740 0.007 0.000 0.196 98 N C 1.984 177.501 175.510 0.012 0.000 1.043 98 N CA 1.605 54.671 53.050 0.026 0.000 0.856 98 N CB -0.784 37.730 38.487 0.044 0.000 1.042 98 N HN 0.395 nan 8.380 nan 0.000 0.423 99 E N 0.816 121.041 120.200 0.041 0.000 2.171 99 E HA -0.154 4.200 4.350 0.007 0.000 0.197 99 E C 2.127 178.749 176.600 0.036 0.000 0.997 99 E CA 0.559 56.990 56.400 0.052 0.000 0.810 99 E CB -0.053 29.713 29.700 0.110 0.000 0.738 99 E HN 0.291 nan 8.360 nan 0.000 0.467 100 L N 0.039 121.263 121.223 0.002 0.000 2.027 100 L HA -0.171 4.173 4.340 0.007 0.000 0.206 100 L C 2.421 179.265 176.870 -0.043 0.000 1.074 100 L CA 0.998 55.832 54.840 -0.009 0.000 0.745 100 L CB -0.119 41.885 42.059 -0.091 0.000 0.898 100 L HN 0.128 nan 8.230 nan 0.000 0.433 101 V N -0.297 119.501 119.914 -0.194 0.000 2.548 101 V HA -0.237 3.887 4.120 0.007 0.000 0.249 101 V C 2.143 178.263 176.094 0.045 0.000 1.055 101 V CA 1.327 63.533 62.300 -0.155 0.000 1.065 101 V CB -0.154 31.523 31.823 -0.242 0.000 0.681 101 V HN 0.351 nan 8.190 nan 0.000 0.462 102 L N -0.729 120.510 121.223 0.026 0.000 2.269 102 L HA 0.198 4.543 4.340 0.007 0.000 0.200 102 L C 0.954 177.851 176.870 0.046 0.000 1.069 102 L CA 0.442 55.307 54.840 0.040 0.000 0.804 102 L CB -0.050 42.024 42.059 0.026 0.000 0.987 102 L HN 0.261 nan 8.230 nan 0.000 0.468 103 D N 0.708 121.134 120.400 0.043 0.000 2.365 103 D HA 0.230 4.874 4.640 0.007 0.000 0.237 103 D C 0.920 177.245 176.300 0.040 0.000 1.190 103 D CA 0.168 54.187 54.000 0.032 0.000 0.867 103 D CB 1.769 42.583 40.800 0.023 0.000 1.050 103 D HN 0.153 nan 8.370 nan 0.000 0.491 104 A N 4.758 127.592 122.820 0.023 0.000 1.978 104 A HA -0.214 4.110 4.320 0.007 0.000 0.220 104 A C 2.120 179.689 177.584 -0.025 0.000 1.170 104 A CA 1.517 53.555 52.037 0.003 0.000 0.636 104 A CB -0.296 18.687 19.000 -0.027 0.000 0.810 104 A HN 0.579 nan 8.150 nan 0.000 0.448 105 R N -0.597 119.888 120.500 -0.024 0.000 2.091 105 R HA -0.100 4.244 4.340 0.007 0.000 0.238 105 R C 2.178 178.476 176.300 -0.004 0.000 1.136 105 R CA 2.376 58.458 56.100 -0.031 0.000 0.959 105 R CB -0.849 29.435 30.300 -0.027 0.000 0.856 105 R HN 0.487 nan 8.270 nan 0.000 0.437 106 T N 0.065 114.631 114.554 0.020 0.000 2.777 106 T HA -0.071 4.283 4.350 0.007 0.000 0.266 106 T C 1.732 176.485 174.700 0.089 0.000 1.040 106 T CA 1.120 63.248 62.100 0.047 0.000 1.141 106 T CB -0.213 68.686 68.868 0.052 0.000 0.868 106 T HN 0.248 nan 8.240 nan 0.000 0.444 107 R N 0.955 121.522 120.500 0.111 0.000 2.083 107 R HA -0.055 4.290 4.340 0.007 0.000 0.237 107 R C 2.613 178.991 176.300 0.131 0.000 1.137 107 R CA 1.395 57.599 56.100 0.173 0.000 0.951 107 R CB -0.086 30.331 30.300 0.195 0.000 0.851 107 R HN 0.327 nan 8.270 nan 0.000 0.434 108 R N -0.134 120.386 120.500 0.033 0.000 2.081 108 R HA -0.085 4.259 4.340 0.007 0.000 0.235 108 R C 2.351 178.741 176.300 0.150 0.000 1.131 108 R CA 1.502 57.600 56.100 -0.003 0.000 0.960 108 R CB -0.287 29.866 30.300 -0.245 0.000 0.856 108 R HN 0.270 nan 8.270 nan 0.000 0.436 109 I N 0.842 121.472 120.570 0.100 0.000 2.252 109 I HA -0.245 3.929 4.170 0.007 0.000 0.245 109 I C 1.546 177.742 176.117 0.132 0.000 1.102 109 I CA 1.317 62.683 61.300 0.109 0.000 1.385 109 I CB -0.255 37.780 38.000 0.057 0.000 1.064 109 I HN 0.150 nan 8.210 nan 0.000 0.414 110 N N 0.375 119.168 118.700 0.154 0.000 2.166 110 N HA -0.234 4.510 4.740 0.007 0.000 0.186 110 N C 1.763 177.424 175.510 0.251 0.000 1.019 110 N CA 1.055 54.245 53.050 0.233 0.000 0.856 110 N CB -0.084 38.539 38.487 0.225 0.000 0.993 110 N HN 0.252 nan 8.380 nan 0.000 0.426 111 E N 0.875 121.206 120.200 0.220 0.000 2.077 111 E HA -0.090 4.264 4.350 0.007 0.000 0.193 111 E C 1.666 178.366 176.600 0.166 0.000 0.989 111 E CA 1.064 57.597 56.400 0.222 0.000 0.800 111 E CB -0.236 29.684 29.700 0.367 0.000 0.746 111 E HN 0.366 nan 8.360 nan 0.000 0.452 112 I N 0.145 120.830 120.570 0.192 0.000 2.179 112 I HA -0.258 3.917 4.170 0.007 0.000 0.242 112 I C 2.265 178.386 176.117 0.007 0.000 1.088 112 I CA 0.733 62.102 61.300 0.114 0.000 1.357 112 I CB -0.287 37.819 38.000 0.178 0.000 1.051 112 I HN 0.237 nan 8.210 nan 0.000 0.409 113 L N 0.075 121.297 121.223 -0.002 0.000 2.083 113 L HA -0.239 4.105 4.340 0.007 0.000 0.209 113 L C 2.492 179.196 176.870 -0.276 0.000 1.083 113 L CA 2.019 56.779 54.840 -0.133 0.000 0.752 113 L CB -1.128 40.839 42.059 -0.153 0.000 0.899 113 L HN 0.449 nan 8.230 nan 0.000 0.433 114 H N -2.571 116.386 119.070 -0.187 0.000 2.516 114 H HA 0.101 4.660 4.556 0.006 0.000 0.284 114 H C 1.117 176.199 175.328 -0.410 0.000 0.999 114 H CA 0.641 56.472 56.048 -0.361 0.000 1.303 114 H CB 0.787 30.219 29.762 -0.549 0.000 1.452 114 H HN 0.392 nan 8.280 nan 0.000 0.530 115 H N -0.463 118.623 119.070 0.026 0.000 3.058 115 H HA 0.281 4.840 4.556 0.006 0.000 0.266 115 H C 0.501 175.772 175.328 -0.094 0.000 1.135 115 H CA 0.044 56.064 56.048 -0.047 0.000 1.174 115 H CB 1.205 30.936 29.762 -0.051 0.000 1.581 115 H HN 0.162 nan 8.280 nan 0.000 0.553 116 K N 0.278 120.673 120.400 -0.008 0.000 2.706 116 K HA 0.259 4.583 4.320 0.007 0.000 0.203 116 K C -0.741 175.787 176.600 -0.119 0.000 1.102 116 K CA 0.032 56.284 56.287 -0.059 0.000 1.058 116 K CB 1.231 33.700 32.500 -0.050 0.000 0.779 116 K HN -0.021 nan 8.250 nan 0.000 0.483 117 C N 1.852 121.058 119.300 -0.157 0.000 2.660 117 C HA 0.306 4.770 4.460 0.007 0.000 0.336 117 C C -0.696 174.143 174.990 -0.251 0.000 1.058 117 C CA -0.576 58.321 59.018 -0.201 0.000 1.368 117 C CB -0.086 27.535 27.740 -0.199 0.000 1.884 117 C HN 0.435 nan 8.230 nan 0.000 0.454 118 E N 3.359 123.456 120.200 -0.171 0.000 2.349 118 E HA 0.328 4.682 4.350 0.007 0.000 0.265 118 E C -0.868 175.741 176.600 0.015 0.000 1.064 118 E CA -0.139 56.167 56.400 -0.157 0.000 0.886 118 E CB 1.139 30.796 29.700 -0.071 0.000 1.036 118 E HN 0.647 nan 8.360 nan 0.000 0.413 119 F N 1.928 121.854 119.950 -0.041 0.000 2.371 119 F HA 0.229 4.760 4.527 0.007 0.000 0.363 119 F C 0.567 176.351 175.800 -0.027 0.000 1.122 119 F CA -0.646 57.333 58.000 -0.035 0.000 1.129 119 F CB 1.164 40.147 39.000 -0.028 0.000 1.173 119 F HN 0.356 nan 8.300 nan 0.000 0.489 120 T N -1.498 113.154 114.554 0.164 0.000 2.906 120 T HA 0.208 4.562 4.350 0.007 0.000 0.295 120 T C 0.412 175.140 174.700 0.046 0.000 1.061 120 T CA -0.927 61.222 62.100 0.082 0.000 1.000 120 T CB 1.977 70.876 68.868 0.050 0.000 1.103 120 T HN 0.309 nan 8.240 nan 0.000 0.486 121 D N 0.797 121.214 120.400 0.029 0.000 2.228 121 D HA -0.112 4.532 4.640 0.007 0.000 0.203 121 D C 1.421 177.727 176.300 0.010 0.000 0.988 121 D CA 1.054 55.061 54.000 0.011 0.000 0.864 121 D CB -0.030 40.776 40.800 0.009 0.000 0.928 121 D HN 0.591 nan 8.370 nan 0.000 0.469 122 D N -0.601 119.810 120.400 0.017 0.000 2.104 122 D HA -0.093 4.552 4.640 0.007 0.000 0.194 122 D C 0.823 177.133 176.300 0.016 0.000 0.994 122 D CA 0.877 54.888 54.000 0.017 0.000 0.830 122 D CB 0.130 40.942 40.800 0.021 0.000 0.959 122 D HN 0.201 nan 8.370 nan 0.000 0.452 123 M N 0.957 120.568 119.600 0.018 0.000 2.854 123 M HA 0.109 4.593 4.480 0.007 0.000 0.203 123 M C 0.829 177.127 176.300 -0.003 0.000 1.069 123 M CA -0.181 55.128 55.300 0.014 0.000 0.803 123 M CB 0.858 33.470 32.600 0.020 0.000 1.380 123 M HN 0.134 nan 8.290 nan 0.000 0.494 124 C N -1.429 117.858 119.300 -0.023 0.000 2.456 124 C HA 0.054 4.518 4.460 0.007 0.000 0.279 124 C C 1.687 176.619 174.990 -0.096 0.000 1.427 124 C CA 0.291 59.269 59.018 -0.066 0.000 1.778 124 C CB -0.573 27.133 27.740 -0.056 0.000 1.842 124 C HN 0.680 nan 8.230 nan 0.000 0.531 125 E N 1.031 121.197 120.200 -0.056 0.000 2.265 125 E HA -0.089 4.265 4.350 0.007 0.000 0.196 125 E C 1.955 178.513 176.600 -0.070 0.000 0.996 125 E CA 1.135 57.504 56.400 -0.052 0.000 0.832 125 E CB -0.093 29.599 29.700 -0.015 0.000 0.756 125 E HN 0.796 nan 8.360 nan 0.000 0.491 126 I N 0.080 120.607 120.570 -0.072 0.000 2.333 126 I HA -0.205 3.969 4.170 0.007 0.000 0.246 126 I C 2.702 178.680 176.117 -0.231 0.000 1.106 126 I CA 0.691 61.961 61.300 -0.050 0.000 1.411 126 I CB -0.194 37.847 38.000 0.070 0.000 1.082 126 I HN -0.014 nan 8.210 nan 0.000 0.420 127 R N 0.971 121.148 120.500 -0.538 0.000 2.073 127 R HA -0.158 4.187 4.340 0.007 0.000 0.229 127 R C 2.338 178.341 176.300 -0.495 0.000 1.120 127 R CA 1.355 56.826 56.100 -1.049 0.000 0.967 127 R CB -0.047 29.619 30.300 -1.057 0.000 0.862 127 R HN 0.381 nan 8.270 nan 0.000 0.436 128 Q N 0.048 119.675 119.800 -0.288 0.000 2.061 128 Q HA -0.248 4.096 4.340 0.007 0.000 0.204 128 Q C 2.222 178.148 176.000 -0.124 0.000 0.984 128 Q CA 1.965 57.666 55.803 -0.169 0.000 0.846 128 Q CB -0.093 28.577 28.738 -0.113 0.000 0.902 128 Q HN 0.485 nan 8.270 nan 0.000 0.421 129 Q N 0.051 119.790 119.800 -0.101 0.000 2.084 129 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 129 Q C 2.129 178.109 176.000 -0.034 0.000 0.978 129 Q CA 1.146 56.922 55.803 -0.045 0.000 0.844 129 Q CB -0.072 28.658 28.738 -0.013 0.000 0.898 129 Q HN 0.104 nan 8.270 nan 0.000 0.426 130 R N 0.908 121.371 120.500 -0.062 0.000 2.096 130 R HA -0.147 4.197 4.340 0.007 0.000 0.235 130 R C 1.936 178.222 176.300 -0.023 0.000 1.127 130 R CA 1.661 57.761 56.100 -0.000 0.000 0.968 130 R CB -0.048 30.299 30.300 0.077 0.000 0.861 130 R HN 0.286 nan 8.270 nan 0.000 0.440 131 Q N -0.916 118.830 119.800 -0.091 0.000 2.079 131 Q HA -0.097 4.247 4.340 0.007 0.000 0.200 131 Q C 2.194 178.152 176.000 -0.069 0.000 0.974 131 Q CA 1.719 57.471 55.803 -0.085 0.000 0.840 131 Q CB -0.136 28.534 28.738 -0.112 0.000 0.898 131 Q HN 0.292 nan 8.270 nan 0.000 0.430 132 S N 0.177 115.842 115.700 -0.058 0.000 2.359 132 S HA -0.216 4.259 4.470 0.007 0.000 0.224 132 S C 1.980 176.561 174.600 -0.031 0.000 1.035 132 S CA 1.225 59.400 58.200 -0.042 0.000 1.018 132 S CB -0.265 62.917 63.200 -0.030 0.000 0.876 132 S HN 0.499 nan 8.310 nan 0.000 0.448 133 A N 0.512 123.328 122.820 -0.007 0.000 1.908 133 A HA -0.063 4.261 4.320 0.007 0.000 0.218 133 A C 2.263 179.837 177.584 -0.017 0.000 1.181 133 A CA 1.869 53.916 52.037 0.018 0.000 0.627 133 A CB -0.861 18.193 19.000 0.089 0.000 0.818 133 A HN 0.436 nan 8.150 nan 0.000 0.445 134 V N -0.238 119.647 119.914 -0.047 0.000 2.548 134 V HA -0.167 3.957 4.120 0.007 0.000 0.249 134 V C 2.452 178.436 176.094 -0.184 0.000 1.055 134 V CA 1.555 63.754 62.300 -0.170 0.000 1.065 134 V CB -0.669 31.023 31.823 -0.218 0.000 0.681 134 V HN 0.530 nan 8.190 nan 0.000 0.462 135 L N -0.311 120.844 121.223 -0.113 0.000 2.093 135 L HA -0.149 4.195 4.340 0.007 0.000 0.208 135 L C 2.202 179.061 176.870 -0.018 0.000 1.085 135 L CA 1.562 56.360 54.840 -0.071 0.000 0.755 135 L CB -0.584 41.432 42.059 -0.072 0.000 0.904 135 L HN 0.303 nan 8.230 nan 0.000 0.435 136 D N -0.747 119.627 120.400 -0.043 0.000 2.088 136 D HA -0.251 4.394 4.640 0.007 0.000 0.191 136 D C 2.253 178.519 176.300 -0.057 0.000 0.992 136 D CA 1.612 55.582 54.000 -0.050 0.000 0.831 136 D CB -0.380 40.378 40.800 -0.071 0.000 0.973 136 D HN 0.303 nan 8.370 nan 0.000 0.447 137 C N 0.137 119.394 119.300 -0.071 0.000 2.385 137 C HA -0.239 4.225 4.460 0.007 0.000 0.275 137 C C 2.583 177.541 174.990 -0.052 0.000 1.207 137 C CA 1.696 60.682 59.018 -0.054 0.000 1.760 137 C CB -1.278 26.458 27.740 -0.006 0.000 2.051 137 C HN 0.455 nan 8.230 nan 0.000 0.467 138 H N 1.728 120.693 119.070 -0.175 0.000 2.265 138 H HA -0.198 4.362 4.556 0.007 0.000 0.295 138 H C 2.168 177.447 175.328 -0.082 0.000 1.084 138 H CA 2.884 58.840 56.048 -0.154 0.000 1.261 138 H CB -0.280 29.371 29.762 -0.185 0.000 1.360 138 H HN 0.604 nan 8.280 nan 0.000 0.487 139 K N -0.099 120.275 120.400 -0.044 0.000 2.113 139 K HA -0.069 4.255 4.320 0.007 0.000 0.208 139 K C 2.418 178.947 176.600 -0.119 0.000 1.047 139 K CA 1.598 57.836 56.287 -0.081 0.000 0.928 139 K CB -1.201 31.292 32.500 -0.011 0.000 0.716 139 K HN 0.378 nan 8.250 nan 0.000 0.446 140 G N 1.689 110.431 108.800 -0.096 0.000 2.480 140 G HA2 -0.213 3.751 3.960 0.007 0.000 0.216 140 G HA3 -0.213 3.751 3.960 0.007 0.000 0.216 140 G C 1.612 176.459 174.900 -0.089 0.000 1.200 140 G CA 1.363 46.416 45.100 -0.078 0.000 0.782 140 G HN 0.341 nan 8.290 nan 0.000 0.554 141 I N 0.974 121.482 120.570 -0.103 0.000 2.423 141 I HA -0.162 4.012 4.170 0.007 0.000 0.254 141 I C 2.899 178.944 176.117 -0.120 0.000 1.151 141 I CA 1.300 62.549 61.300 -0.086 0.000 1.421 141 I CB -0.539 37.430 38.000 -0.051 0.000 1.079 141 I HN 0.111 nan 8.210 nan 0.000 0.431 142 T N 1.544 115.977 114.554 -0.202 0.000 2.701 142 T HA -0.099 4.255 4.350 0.007 0.000 0.263 142 T C 1.987 176.631 174.700 -0.093 0.000 1.040 142 T CA 1.226 63.224 62.100 -0.170 0.000 1.147 142 T CB -0.365 68.367 68.868 -0.228 0.000 0.865 142 T HN 0.228 nan 8.240 nan 0.000 0.426 143 L N 0.963 122.138 121.223 -0.081 0.000 1.978 143 L HA -0.227 4.117 4.340 0.007 0.000 0.218 143 L C 3.125 179.969 176.870 -0.043 0.000 1.075 143 L CA 1.672 56.481 54.840 -0.052 0.000 0.767 143 L CB -0.974 41.057 42.059 -0.046 0.000 0.890 143 L HN 0.272 nan 8.230 nan 0.000 0.434 144 A N 0.242 123.035 122.820 -0.045 0.000 1.873 144 A HA -0.228 4.096 4.320 0.007 0.000 0.218 144 A C 2.260 179.827 177.584 -0.029 0.000 1.193 144 A CA 1.938 53.954 52.037 -0.035 0.000 0.629 144 A CB -0.912 18.067 19.000 -0.034 0.000 0.826 144 A HN 0.381 nan 8.150 nan 0.000 0.447 145 L N -0.951 120.253 121.223 -0.032 0.000 1.989 145 L HA -0.234 4.110 4.340 0.007 0.000 0.211 145 L C 3.159 180.017 176.870 -0.021 0.000 1.071 145 L CA 1.251 56.078 54.840 -0.023 0.000 0.749 145 L CB -0.741 41.303 42.059 -0.025 0.000 0.890 145 L HN 0.460 nan 8.230 nan 0.000 0.431 146 A N 0.424 123.228 122.820 -0.026 0.000 1.917 146 A HA -0.261 4.063 4.320 0.007 0.000 0.219 146 A C 2.009 179.583 177.584 -0.017 0.000 1.182 146 A CA 2.324 54.349 52.037 -0.020 0.000 0.633 146 A CB -0.704 18.282 19.000 -0.023 0.000 0.819 146 A HN 0.486 nan 8.150 nan 0.000 0.448 147 N N 0.212 118.900 118.700 -0.019 0.000 2.244 147 N HA -0.029 4.715 4.740 0.007 0.000 0.183 147 N C 1.699 177.201 175.510 -0.013 0.000 1.016 147 N CA 1.446 54.486 53.050 -0.016 0.000 0.866 147 N CB -0.525 37.951 38.487 -0.019 0.000 0.980 147 N HN 0.505 nan 8.380 nan 0.000 0.430 148 A N 0.244 123.057 122.820 -0.013 0.000 1.970 148 A HA 0.018 4.343 4.320 0.007 0.000 0.216 148 A C 2.360 179.940 177.584 -0.008 0.000 1.170 148 A CA 0.764 52.795 52.037 -0.010 0.000 0.645 148 A CB -0.453 18.542 19.000 -0.009 0.000 0.816 148 A HN 0.083 nan 8.150 nan 0.000 0.447 149 V N 0.031 119.940 119.914 -0.008 0.000 2.307 149 V HA -0.226 3.898 4.120 0.007 0.000 0.245 149 V C 2.499 178.589 176.094 -0.006 0.000 1.045 149 V CA 2.067 64.363 62.300 -0.007 0.000 1.024 149 V CB -0.788 31.031 31.823 -0.007 0.000 0.651 149 V HN 0.508 nan 8.190 nan 0.000 0.449 150 R N -0.204 120.292 120.500 -0.007 0.000 2.200 150 R HA -0.080 4.264 4.340 0.007 0.000 0.234 150 R C 1.703 177.999 176.300 -0.006 0.000 1.127 150 R CA 1.050 57.146 56.100 -0.007 0.000 0.989 150 R CB -0.138 30.157 30.300 -0.008 0.000 0.869 150 R HN 0.474 nan 8.270 nan 0.000 0.459 151 R N -0.847 119.649 120.500 -0.006 0.000 2.586 151 R HA 0.144 4.488 4.340 0.007 0.000 0.336 151 R C 0.512 176.809 176.300 -0.005 0.000 1.060 151 R CA 0.337 56.434 56.100 -0.005 0.000 1.079 151 R CB 1.197 31.493 30.300 -0.006 0.000 1.317 151 R HN 0.229 nan 8.270 nan 0.000 0.568 152 G N 1.534 110.331 108.800 -0.004 0.000 2.269 152 G HA2 -0.336 3.628 3.960 0.007 0.000 0.277 152 G HA3 -0.336 3.628 3.960 0.007 0.000 0.277 152 G C 0.903 175.801 174.900 -0.004 0.000 1.008 152 G CA 0.528 45.626 45.100 -0.004 0.000 0.774 152 G HN 0.380 nan 8.290 nan 0.000 0.511 153 Q N -1.238 118.559 119.800 -0.004 0.000 2.137 153 Q HA 0.192 4.536 4.340 0.007 0.000 0.198 153 Q C 1.629 177.627 176.000 -0.004 0.000 0.960 153 Q CA 0.848 56.648 55.803 -0.004 0.000 0.847 153 Q CB 0.273 29.009 28.738 -0.004 0.000 0.915 153 Q HN 0.660 nan 8.270 nan 0.000 0.448 154 L N 0.373 121.594 121.223 -0.004 0.000 2.298 154 L HA 0.409 4.753 4.340 0.007 0.000 0.268 154 L C -2.271 174.597 176.870 -0.004 0.000 1.010 154 L CA -2.464 52.374 54.840 -0.004 0.000 0.812 154 L CB 0.957 43.014 42.059 -0.003 0.000 1.331 154 L HN -0.173 nan 8.230 nan 0.000 0.450 155 P HA 0.010 nan 4.420 nan 0.000 0.264 155 P C 0.559 177.858 177.300 -0.002 0.000 1.193 155 P CA 0.152 63.250 63.100 -0.003 0.000 0.763 155 P CB 0.755 32.453 31.700 -0.002 0.000 0.810 156 G N 3.136 111.935 108.800 -0.002 0.000 2.442 156 G HA2 -0.233 3.731 3.960 0.007 0.000 0.219 156 G HA3 -0.233 3.731 3.960 0.007 0.000 0.219 156 G C 0.961 175.860 174.900 -0.001 0.000 1.141 156 G CA 0.492 45.591 45.100 -0.002 0.000 0.763 156 G HN 0.445 nan 8.290 nan 0.000 0.554 157 E N -0.185 120.015 120.200 -0.000 0.000 2.494 157 E HA 0.132 4.486 4.350 0.007 0.000 0.193 157 E C 0.736 177.338 176.600 0.003 0.000 1.074 157 E CA -0.510 55.891 56.400 0.001 0.000 0.867 157 E CB -0.106 29.595 29.700 0.002 0.000 0.924 157 E HN 0.334 nan 8.360 nan 0.000 0.502 158 L N 2.044 123.269 121.223 0.002 0.000 2.506 158 L HA -0.027 4.317 4.340 0.007 0.000 0.281 158 L C 0.257 177.131 176.870 0.006 0.000 1.228 158 L CA 0.468 55.311 54.840 0.004 0.000 0.850 158 L CB 0.557 42.617 42.059 0.002 0.000 1.110 158 L HN -0.211 nan 8.230 nan 0.000 0.496 159 D N 3.612 124.019 120.400 0.011 0.000 2.456 159 D HA 0.288 4.933 4.640 0.007 0.000 0.219 159 D C 0.868 177.177 176.300 0.016 0.000 1.126 159 D CA 0.459 54.467 54.000 0.015 0.000 0.890 159 D CB 1.364 42.176 40.800 0.021 0.000 1.025 159 D HN 0.729 nan 8.370 nan 0.000 0.511 160 A N 4.813 127.637 122.820 0.005 0.000 1.903 160 A HA -0.244 4.080 4.320 0.007 0.000 0.219 160 A C 1.942 179.522 177.584 -0.007 0.000 1.191 160 A CA 1.273 53.305 52.037 -0.009 0.000 0.638 160 A CB -0.280 18.706 19.000 -0.024 0.000 0.823 160 A HN 0.578 nan 8.150 nan 0.000 0.451 161 E N -0.179 120.032 120.200 0.018 0.000 2.012 161 E HA -0.238 4.116 4.350 0.007 0.000 0.211 161 E C 2.165 178.833 176.600 0.114 0.000 1.029 161 E CA 1.641 58.086 56.400 0.075 0.000 0.867 161 E CB -0.590 29.167 29.700 0.096 0.000 0.790 161 E HN 0.653 nan 8.360 nan 0.000 0.482 162 R N 0.465 121.018 120.500 0.088 0.000 2.103 162 R HA -0.139 4.205 4.340 0.007 0.000 0.242 162 R C 2.384 178.738 176.300 0.089 0.000 1.142 162 R CA 1.365 57.518 56.100 0.089 0.000 0.960 162 R CB -0.512 29.824 30.300 0.060 0.000 0.858 162 R HN 0.205 nan 8.270 nan 0.000 0.439 163 A N 1.365 124.222 122.820 0.062 0.000 1.908 163 A HA -0.157 4.167 4.320 0.007 0.000 0.218 163 A C 2.409 180.037 177.584 0.074 0.000 1.181 163 A CA 1.809 53.879 52.037 0.055 0.000 0.627 163 A CB -0.626 18.391 19.000 0.029 0.000 0.818 163 A HN 0.425 nan 8.150 nan 0.000 0.445 164 A N -0.808 122.046 122.820 0.057 0.000 1.898 164 A HA 0.039 4.363 4.320 0.007 0.000 0.216 164 A C 2.247 179.940 177.584 0.181 0.000 1.181 164 A CA 1.695 53.763 52.037 0.052 0.000 0.620 164 A CB -0.841 18.073 19.000 -0.144 0.000 0.819 164 A HN 0.363 nan 8.150 nan 0.000 0.442 165 V N -0.179 119.870 119.914 0.225 0.000 2.307 165 V HA -0.231 3.894 4.120 0.007 0.000 0.245 165 V C 3.081 179.325 176.094 0.251 0.000 1.045 165 V CA 1.892 64.344 62.300 0.254 0.000 1.024 165 V CB -1.184 30.747 31.823 0.181 0.000 0.651 165 V HN 0.621 nan 8.190 nan 0.000 0.449 166 A N -0.629 122.302 122.820 0.184 0.000 1.873 166 A HA -0.324 4.000 4.320 0.007 0.000 0.218 166 A C 2.308 180.022 177.584 0.216 0.000 1.193 166 A CA 2.654 54.793 52.037 0.170 0.000 0.629 166 A CB -0.598 18.469 19.000 0.111 0.000 0.826 166 A HN 0.488 nan 8.150 nan 0.000 0.447 167 M N -1.970 117.753 119.600 0.206 0.000 2.086 167 M HA -0.117 4.367 4.480 0.007 0.000 0.261 167 M C 2.126 178.598 176.300 0.287 0.000 1.067 167 M CA 2.223 57.664 55.300 0.236 0.000 1.116 167 M CB -0.300 32.405 32.600 0.175 0.000 1.348 167 M HN 0.523 nan 8.290 nan 0.000 0.407 168 F N 0.957 120.992 119.950 0.142 0.000 2.095 168 F HA -0.219 4.312 4.527 0.006 0.000 0.298 168 F C 2.229 178.106 175.800 0.129 0.000 1.104 168 F CA 1.928 60.001 58.000 0.123 0.000 1.232 168 F CB -0.644 38.428 39.000 0.119 0.000 0.987 168 F HN 0.201 nan 8.300 nan 0.000 0.475 169 A N -0.133 122.858 122.820 0.286 0.000 1.873 169 A HA -0.309 4.015 4.320 0.007 0.000 0.218 169 A C 2.147 179.761 177.584 0.051 0.000 1.193 169 A CA 1.946 54.080 52.037 0.161 0.000 0.629 169 A CB -1.878 17.253 19.000 0.219 0.000 0.826 169 A HN 0.670 nan 8.150 nan 0.000 0.447 170 Y N 0.636 120.952 120.300 0.028 0.000 2.128 170 Y HA -0.203 4.352 4.550 0.008 0.000 0.284 170 Y C 2.334 178.234 175.900 -0.000 0.000 1.154 170 Y CA 2.038 60.156 58.100 0.030 0.000 1.149 170 Y CB -0.465 38.039 38.460 0.073 0.000 0.976 170 Y HN 0.061 nan 8.280 nan 0.000 0.505 171 V N 0.367 120.179 119.914 -0.170 0.000 2.358 171 V HA -0.255 3.869 4.120 0.007 0.000 0.246 171 V C 2.065 177.972 176.094 -0.311 0.000 1.047 171 V CA 2.219 64.383 62.300 -0.226 0.000 1.035 171 V CB -0.767 30.998 31.823 -0.095 0.000 0.658 171 V HN 0.404 nan 8.190 nan 0.000 0.452 172 D N 0.445 120.575 120.400 -0.451 0.000 2.117 172 D HA -0.109 4.536 4.640 0.007 0.000 0.197 172 D C 2.177 178.331 176.300 -0.244 0.000 0.987 172 D CA 1.527 55.280 54.000 -0.412 0.000 0.829 172 D CB -0.393 40.013 40.800 -0.657 0.000 0.961 172 D HN 0.347 nan 8.370 nan 0.000 0.460 173 G N -0.052 108.619 108.800 -0.215 0.000 2.422 173 G HA2 -0.192 3.773 3.960 0.007 0.000 0.218 173 G HA3 -0.192 3.773 3.960 0.007 0.000 0.218 173 G C 1.485 176.259 174.900 -0.209 0.000 1.140 173 G CA 0.661 45.668 45.100 -0.155 0.000 0.775 173 G HN 0.303 nan 8.290 nan 0.000 0.545 174 L N 0.745 121.775 121.223 -0.321 0.000 2.044 174 L HA 0.170 4.514 4.340 0.007 0.000 0.205 174 L C 2.706 179.434 176.870 -0.238 0.000 1.075 174 L CA 1.150 55.761 54.840 -0.382 0.000 0.747 174 L CB -0.531 41.157 42.059 -0.619 0.000 0.903 174 L HN 0.236 nan 8.230 nan 0.000 0.435 175 I N -0.639 119.835 120.570 -0.160 0.000 2.118 175 I HA -0.401 3.774 4.170 0.007 0.000 0.241 175 I C 2.743 178.790 176.117 -0.117 0.000 1.070 175 I CA 1.753 63.006 61.300 -0.078 0.000 1.327 175 I CB -0.372 37.546 38.000 -0.136 0.000 1.034 175 I HN 0.271 nan 8.210 nan 0.000 0.405 176 R N 0.298 120.629 120.500 -0.281 0.000 2.091 176 R HA -0.198 4.146 4.340 0.007 0.000 0.238 176 R C 2.585 178.850 176.300 -0.059 0.000 1.136 176 R CA 1.313 57.262 56.100 -0.252 0.000 0.959 176 R CB -0.161 30.010 30.300 -0.215 0.000 0.856 176 R HN 0.156 nan 8.270 nan 0.000 0.437 177 R N -0.121 120.335 120.500 -0.073 0.000 2.083 177 R HA -0.207 4.137 4.340 0.007 0.000 0.237 177 R C 1.827 178.107 176.300 -0.034 0.000 1.137 177 R CA 1.884 57.949 56.100 -0.058 0.000 0.951 177 R CB -0.911 29.326 30.300 -0.106 0.000 0.851 177 R HN 0.413 nan 8.270 nan 0.000 0.434 178 W N 1.081 122.264 121.300 -0.195 0.000 2.388 178 W HA -0.114 4.552 4.660 0.009 0.000 0.294 178 W C 1.852 178.320 176.519 -0.084 0.000 1.212 178 W CA 1.189 58.434 57.345 -0.166 0.000 1.271 178 W CB -0.362 28.969 29.460 -0.216 0.000 1.126 178 W HN 0.044 nan 8.180 nan 0.000 0.535 179 L N 0.014 121.146 121.223 -0.152 0.000 2.093 179 L HA -0.185 4.159 4.340 0.007 0.000 0.208 179 L C 2.395 179.138 176.870 -0.212 0.000 1.085 179 L CA 0.985 55.671 54.840 -0.257 0.000 0.755 179 L CB -0.994 41.069 42.059 0.008 0.000 0.904 179 L HN 0.092 nan 8.230 nan 0.000 0.435 180 L N -0.625 120.536 121.223 -0.103 0.000 2.095 180 L HA 0.016 4.360 4.340 0.007 0.000 0.204 180 L C 0.716 177.465 176.870 -0.202 0.000 1.080 180 L CA 1.656 56.397 54.840 -0.165 0.000 0.759 180 L CB 0.226 42.218 42.059 -0.113 0.000 0.914 180 L HN 0.066 nan 8.230 nan 0.000 0.439 181 L N 0.923 122.024 121.223 -0.202 0.000 2.488 181 L HA 0.312 4.656 4.340 0.007 0.000 0.250 181 L C -1.698 175.028 176.870 -0.239 0.000 1.280 181 L CA -1.088 53.643 54.840 -0.182 0.000 0.929 181 L CB 1.089 43.088 42.059 -0.100 0.000 1.200 181 L HN -0.046 nan 8.230 nan 0.000 0.495 182 P HA -0.164 nan 4.420 nan 0.000 0.216 182 P C 0.438 177.694 177.300 -0.075 0.000 1.153 182 P CA 1.205 63.950 63.100 -0.592 0.000 0.848 182 P CB 0.341 31.583 31.700 -0.763 0.000 0.787 183 D N -0.676 119.685 120.400 -0.065 0.000 2.348 183 D HA 0.026 4.670 4.640 0.007 0.000 0.248 183 D C 1.356 177.679 176.300 0.038 0.000 1.142 183 D CA 0.487 54.496 54.000 0.015 0.000 0.904 183 D CB 0.167 40.962 40.800 -0.007 0.000 0.901 183 D HN 0.214 nan 8.370 nan 0.000 0.523 184 S N -0.730 114.997 115.700 0.045 0.000 2.527 184 S HA 0.061 4.535 4.470 0.007 0.000 0.225 184 S C 0.977 175.650 174.600 0.121 0.000 1.046 184 S CA -0.188 58.050 58.200 0.064 0.000 0.929 184 S CB 0.865 64.082 63.200 0.028 0.000 0.851 184 S HN -0.014 nan 8.310 nan 0.000 0.565 185 V N 4.266 124.262 119.914 0.137 0.000 2.389 185 V HA 0.200 4.324 4.120 0.007 0.000 0.264 185 V C 0.000 176.202 176.094 0.181 0.000 1.049 185 V CA -0.409 61.962 62.300 0.120 0.000 0.932 185 V CB 0.912 32.632 31.823 -0.172 0.000 1.011 185 V HN 0.340 nan 8.190 nan 0.000 0.475 186 D N 4.492 125.033 120.400 0.235 0.000 2.671 186 D HA 0.004 4.648 4.640 0.007 0.000 0.228 186 D C 0.994 177.384 176.300 0.151 0.000 1.102 186 D CA -0.189 53.920 54.000 0.182 0.000 1.044 186 D CB 0.708 41.606 40.800 0.163 0.000 1.113 186 D HN 0.449 nan 8.370 nan 0.000 0.480 187 L N 3.086 124.260 121.223 -0.081 0.000 2.141 187 L HA -0.110 4.234 4.340 0.007 0.000 0.209 187 L C 1.864 178.634 176.870 -0.166 0.000 1.094 187 L CA 1.116 55.772 54.840 -0.307 0.000 0.763 187 L CB -0.455 41.109 42.059 -0.825 0.000 0.908 187 L HN 0.303 nan 8.230 nan 0.000 0.437 188 L N -0.648 120.508 121.223 -0.112 0.000 1.988 188 L HA 0.035 4.379 4.340 0.007 0.000 0.207 188 L C 2.343 179.217 176.870 0.007 0.000 1.071 188 L CA 2.142 56.953 54.840 -0.047 0.000 0.744 188 L CB -1.428 40.621 42.059 -0.017 0.000 0.893 188 L HN 0.270 nan 8.230 nan 0.000 0.433 189 G N -1.475 107.344 108.800 0.031 0.000 2.414 189 G HA2 -0.217 3.747 3.960 0.007 0.000 0.215 189 G HA3 -0.217 3.747 3.960 0.007 0.000 0.215 189 G C 1.141 176.058 174.900 0.027 0.000 1.188 189 G CA 0.740 45.859 45.100 0.032 0.000 0.783 189 G HN 0.425 nan 8.290 nan 0.000 0.537 190 D N 0.218 120.651 120.400 0.055 0.000 2.336 190 D HA 0.040 4.684 4.640 0.007 0.000 0.229 190 D C 2.363 178.674 176.300 0.018 0.000 1.061 190 D CA -0.086 53.907 54.000 -0.011 0.000 0.875 190 D CB 0.560 41.303 40.800 -0.095 0.000 0.904 190 D HN 0.101 nan 8.370 nan 0.000 0.525 191 V N 1.427 121.394 119.914 0.088 0.000 2.277 191 V HA -0.372 3.752 4.120 0.007 0.000 0.255 191 V C 2.002 178.148 176.094 0.087 0.000 1.074 191 V CA 2.160 64.517 62.300 0.095 0.000 1.058 191 V CB -0.076 31.780 31.823 0.055 0.000 0.656 191 V HN 0.219 nan 8.190 nan 0.000 0.449 192 E N -0.769 119.455 120.200 0.041 0.000 2.077 192 E HA -0.266 4.088 4.350 0.007 0.000 0.193 192 E C 2.306 178.902 176.600 -0.006 0.000 0.989 192 E CA 1.571 57.990 56.400 0.032 0.000 0.800 192 E CB -0.205 29.500 29.700 0.009 0.000 0.746 192 E HN 0.638 nan 8.360 nan 0.000 0.452 193 K N 0.133 120.470 120.400 -0.106 0.000 2.009 193 K HA -0.190 4.135 4.320 0.007 0.000 0.210 193 K C 1.901 178.393 176.600 -0.180 0.000 1.049 193 K CA 1.761 57.912 56.287 -0.226 0.000 0.929 193 K CB -0.262 31.980 32.500 -0.429 0.000 0.714 193 K HN 0.229 nan 8.250 nan 0.000 0.440 194 W N 0.480 121.746 121.300 -0.056 0.000 2.363 194 W HA -0.185 4.480 4.660 0.008 0.000 0.296 194 W C 2.052 178.624 176.519 0.088 0.000 1.212 194 W CA 0.317 57.636 57.345 -0.043 0.000 1.260 194 W CB -0.458 28.821 29.460 -0.301 0.000 1.131 194 W HN -0.140 nan 8.180 nan 0.000 0.530 195 V N 0.250 120.344 119.914 0.299 0.000 2.427 195 V HA -0.266 3.858 4.120 0.007 0.000 0.248 195 V C 1.794 178.008 176.094 0.200 0.000 1.051 195 V CA 2.011 64.509 62.300 0.330 0.000 1.048 195 V CB -0.795 31.195 31.823 0.279 0.000 0.666 195 V HN 0.104 nan 8.190 nan 0.000 0.456 196 D N 0.068 120.529 120.400 0.102 0.000 2.103 196 D HA -0.117 4.528 4.640 0.007 0.000 0.199 196 D C 2.304 178.599 176.300 -0.009 0.000 0.978 196 D CA 1.809 55.827 54.000 0.030 0.000 0.829 196 D CB -0.468 40.325 40.800 -0.012 0.000 0.981 196 D HN 0.368 nan 8.370 nan 0.000 0.464 197 T N 0.476 115.016 114.554 -0.024 0.000 2.653 197 T HA -0.163 4.191 4.350 0.007 0.000 0.268 197 T C 1.970 176.527 174.700 -0.239 0.000 1.035 197 T CA 1.705 63.743 62.100 -0.104 0.000 1.154 197 T CB -0.736 68.098 68.868 -0.057 0.000 0.862 197 T HN 0.282 nan 8.240 nan 0.000 0.441 198 G N 1.202 109.841 108.800 -0.269 0.000 2.433 198 G HA2 -0.134 3.830 3.960 0.007 0.000 0.216 198 G HA3 -0.134 3.830 3.960 0.007 0.000 0.216 198 G C 1.522 176.343 174.900 -0.131 0.000 1.186 198 G CA 0.571 45.428 45.100 -0.405 0.000 0.779 198 G HN 0.449 nan 8.290 nan 0.000 0.543 199 L N 0.428 121.638 121.223 -0.021 0.000 2.012 199 L HA -0.098 4.246 4.340 0.007 0.000 0.210 199 L C 2.637 179.488 176.870 -0.031 0.000 1.073 199 L CA 1.302 56.139 54.840 -0.004 0.000 0.748 199 L CB -0.518 41.554 42.059 0.021 0.000 0.891 199 L HN 0.108 nan 8.230 nan 0.000 0.431 200 D N -0.127 120.244 120.400 -0.049 0.000 2.133 200 D HA -0.296 4.349 4.640 0.007 0.000 0.192 200 D C 2.122 178.390 176.300 -0.054 0.000 1.001 200 D CA 1.590 55.559 54.000 -0.051 0.000 0.844 200 D CB -0.234 40.529 40.800 -0.062 0.000 0.944 200 D HN 0.290 nan 8.370 nan 0.000 0.447 201 M N 0.169 119.719 119.600 -0.083 0.000 2.106 201 M HA -0.202 4.282 4.480 0.007 0.000 0.259 201 M C 1.997 178.275 176.300 -0.036 0.000 1.068 201 M CA 1.363 56.621 55.300 -0.070 0.000 1.100 201 M CB -0.046 32.487 32.600 -0.111 0.000 1.351 201 M HN 0.019 nan 8.290 nan 0.000 0.404 202 L N -0.113 121.093 121.223 -0.028 0.000 2.056 202 L HA -0.202 4.142 4.340 0.007 0.000 0.207 202 L C 2.656 179.522 176.870 -0.006 0.000 1.078 202 L CA 1.724 56.561 54.840 -0.006 0.000 0.749 202 L CB -0.760 41.302 42.059 0.004 0.000 0.901 202 L HN 0.485 nan 8.230 nan 0.000 0.433 203 R N -0.135 120.358 120.500 -0.012 0.000 2.223 203 R HA 0.050 4.394 4.340 0.007 0.000 0.198 203 R C 1.786 178.079 176.300 -0.011 0.000 0.984 203 R CA 0.486 56.580 56.100 -0.010 0.000 1.018 203 R CB -0.092 30.203 30.300 -0.009 0.000 0.945 203 R HN 0.298 nan 8.270 nan 0.000 0.479 204 L N 0.553 121.766 121.223 -0.016 0.000 2.470 204 L HA 0.197 4.542 4.340 0.007 0.000 0.219 204 L C 1.028 177.890 176.870 -0.012 0.000 1.071 204 L CA -0.205 54.625 54.840 -0.016 0.000 0.850 204 L CB 0.242 42.288 42.059 -0.022 0.000 1.040 204 L HN 0.045 nan 8.230 nan 0.000 0.475 205 S N 2.211 117.903 115.700 -0.012 0.000 2.509 205 S HA 0.093 4.567 4.470 0.007 0.000 0.287 205 S C -1.179 173.421 174.600 -0.001 0.000 1.248 205 S CA -1.219 56.977 58.200 -0.007 0.000 1.089 205 S CB 0.599 63.796 63.200 -0.005 0.000 0.900 205 S HN 0.029 nan 8.310 nan 0.000 0.496 206 P HA 0.037 nan 4.420 nan 0.000 0.222 206 P C 1.166 178.470 177.300 0.006 0.000 1.153 206 P CA 0.833 63.934 63.100 0.002 0.000 0.798 206 P CB -0.082 31.618 31.700 0.001 0.000 0.796 207 A N 0.077 122.901 122.820 0.008 0.000 2.070 207 A HA -0.078 4.246 4.320 0.007 0.000 0.220 207 A C 2.176 179.769 177.584 0.015 0.000 1.159 207 A CA 1.011 53.056 52.037 0.012 0.000 0.656 207 A CB -1.457 17.552 19.000 0.014 0.000 0.800 207 A HN 0.178 nan 8.150 nan 0.000 0.453 208 L N -1.197 120.035 121.223 0.014 0.000 2.591 208 L HA 0.095 4.439 4.340 0.007 0.000 0.228 208 L C 1.236 178.114 176.870 0.014 0.000 1.133 208 L CA -0.085 54.766 54.840 0.018 0.000 0.880 208 L CB -0.102 41.968 42.059 0.017 0.000 1.033 208 L HN 0.272 nan 8.230 nan 0.000 0.450 209 R N 0.145 120.652 120.500 0.010 0.000 2.541 209 R HA 0.402 4.746 4.340 0.007 0.000 0.263 209 R C -0.276 176.030 176.300 0.009 0.000 1.112 209 R CA -0.610 55.495 56.100 0.008 0.000 1.170 209 R CB 0.652 30.955 30.300 0.005 0.000 1.167 209 R HN -0.153 nan 8.270 nan 0.000 0.582 210 K N 0.000 120.404 120.400 0.007 0.000 2.780 210 K HA 0.000 4.324 4.320 0.007 0.000 0.191 210 K CA 0.000 56.291 56.287 0.007 0.000 0.838 210 K CB 0.000 32.505 32.500 0.008 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543