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_B DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LHETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.620 176.600 0.034 0.000 0.988 6 K CA 0.000 56.301 56.287 0.024 0.000 0.838 6 K CB 0.000 32.507 32.500 0.011 0.000 1.064 7 E N -0.052 120.167 120.200 0.031 0.000 2.819 7 E HA 0.632 4.991 4.350 0.015 0.000 0.241 7 E C 1.497 178.085 176.600 -0.021 0.000 0.987 7 E CA 1.817 58.215 56.400 -0.003 0.000 1.024 7 E CB -0.883 28.815 29.700 -0.004 0.000 1.448 7 E HN 1.600 nan 8.360 nan 0.000 0.484 8 E N -0.862 119.275 120.200 -0.106 0.000 2.786 8 E HA -0.051 4.308 4.350 0.015 0.000 0.237 8 E C 1.012 177.558 176.600 -0.090 0.000 0.950 8 E CA 3.908 60.201 56.400 -0.178 0.000 1.380 8 E CB -1.258 28.194 29.700 -0.412 0.000 1.351 8 E HN 2.271 nan 8.360 nan 0.000 0.484 9 A N -2.402 120.390 122.820 -0.046 0.000 2.522 9 A HA 0.645 4.974 4.320 0.015 0.000 0.290 9 A C 1.009 178.696 177.584 0.171 0.000 1.047 9 A CA 1.138 53.205 52.037 0.050 0.000 0.935 9 A CB 0.355 19.375 19.000 0.032 0.000 1.451 9 A HN 1.357 nan 8.150 nan 0.000 0.398 10 Q N 0.828 120.732 119.800 0.173 0.000 2.152 10 Q HA -0.096 4.253 4.340 0.015 0.000 0.206 10 Q C 1.681 177.742 176.000 0.102 0.000 0.985 10 Q CA 3.212 59.133 55.803 0.198 0.000 0.863 10 Q CB -0.999 27.816 28.738 0.129 0.000 0.904 10 Q HN 1.934 nan 8.270 nan 0.000 0.422 11 E N -0.244 119.993 120.200 0.062 0.000 2.427 11 E HA -0.018 4.341 4.350 0.015 0.000 0.196 11 E C 2.107 178.713 176.600 0.010 0.000 1.028 11 E CA 1.076 57.489 56.400 0.021 0.000 0.864 11 E CB -1.017 28.693 29.700 0.017 0.000 0.813 11 E HN 0.705 nan 8.360 nan 0.000 0.514 12 T N -0.107 114.474 114.554 0.046 0.000 2.778 12 T HA -0.177 4.182 4.350 0.015 0.000 0.269 12 T C 2.010 176.690 174.700 -0.034 0.000 1.050 12 T CA 1.402 63.533 62.100 0.052 0.000 1.137 12 T CB -0.207 68.751 68.868 0.150 0.000 0.860 12 T HN 0.514 nan 8.240 nan 0.000 0.468 13 R N 0.478 120.839 120.500 -0.231 0.000 2.148 13 R HA 0.065 4.414 4.340 0.015 0.000 0.227 13 R C 2.398 178.623 176.300 -0.125 0.000 1.103 13 R CA 1.154 56.953 56.100 -0.503 0.000 0.983 13 R CB -0.232 29.569 30.300 -0.832 0.000 0.874 13 R HN 0.364 nan 8.270 nan 0.000 0.451 14 A N 0.082 122.859 122.820 -0.072 0.000 2.021 14 A HA -0.058 4.271 4.320 0.015 0.000 0.216 14 A C 2.240 179.810 177.584 -0.022 0.000 1.163 14 A CA 1.259 53.279 52.037 -0.028 0.000 0.676 14 A CB -0.602 18.385 19.000 -0.021 0.000 0.818 14 A HN 0.561 nan 8.150 nan 0.000 0.453 15 Q N 0.241 120.031 119.800 -0.017 0.000 2.119 15 Q HA -0.004 4.345 4.340 0.015 0.000 0.201 15 Q C 1.979 177.969 176.000 -0.017 0.000 0.972 15 Q CA 1.624 57.419 55.803 -0.013 0.000 0.847 15 Q CB -0.984 27.753 28.738 -0.001 0.000 0.903 15 Q HN 0.780 nan 8.270 nan 0.000 0.433 16 I N -0.144 120.430 120.570 0.007 0.000 2.252 16 I HA -0.194 3.985 4.170 0.015 0.000 0.245 16 I C 2.443 178.513 176.117 -0.079 0.000 1.102 16 I CA 1.151 62.455 61.300 0.007 0.000 1.385 16 I CB -0.232 37.850 38.000 0.136 0.000 1.064 16 I HN 0.328 nan 8.210 nan 0.000 0.414 17 I N 0.743 121.276 120.570 -0.062 0.000 2.226 17 I HA -0.278 3.901 4.170 0.015 0.000 0.245 17 I C 2.496 178.533 176.117 -0.132 0.000 1.100 17 I CA 1.522 62.746 61.300 -0.125 0.000 1.374 17 I CB -0.386 37.580 38.000 -0.056 0.000 1.057 17 I HN 0.263 nan 8.210 nan 0.000 0.413 18 E N 0.887 121.034 120.200 -0.088 0.000 2.077 18 E HA -0.227 4.133 4.350 0.015 0.000 0.193 18 E C 2.308 178.842 176.600 -0.109 0.000 0.989 18 E CA 1.396 57.746 56.400 -0.082 0.000 0.800 18 E CB -0.189 29.478 29.700 -0.056 0.000 0.746 18 E HN 0.538 nan 8.360 nan 0.000 0.452 19 A N 1.451 124.199 122.820 -0.120 0.000 1.929 19 A HA 0.033 4.362 4.320 0.015 0.000 0.216 19 A C 2.386 179.828 177.584 -0.238 0.000 1.176 19 A CA 1.286 53.242 52.037 -0.134 0.000 0.628 19 A CB -0.393 18.546 19.000 -0.102 0.000 0.816 19 A HN 0.267 nan 8.150 nan 0.000 0.444 20 A N -0.046 122.564 122.820 -0.350 0.000 1.972 20 A HA -0.168 4.161 4.320 0.015 0.000 0.219 20 A C 1.883 179.038 177.584 -0.715 0.000 1.169 20 A CA 1.662 53.273 52.037 -0.710 0.000 0.635 20 A CB -0.445 18.118 19.000 -0.728 0.000 0.810 20 A HN 0.639 nan 8.150 nan 0.000 0.446 21 E N -0.574 119.438 120.200 -0.312 0.000 2.072 21 E HA -0.164 4.195 4.350 0.015 0.000 0.191 21 E C 2.378 178.967 176.600 -0.019 0.000 0.985 21 E CA 1.061 57.401 56.400 -0.101 0.000 0.801 21 E CB -0.132 29.535 29.700 -0.055 0.000 0.750 21 E HN 0.544 nan 8.360 nan 0.000 0.452 22 R N 0.386 120.847 120.500 -0.065 0.000 2.066 22 R HA -0.070 4.279 4.340 0.015 0.000 0.232 22 R C 2.401 178.731 176.300 0.050 0.000 1.131 22 R CA 1.052 57.152 56.100 -0.001 0.000 0.955 22 R CB -0.311 29.969 30.300 -0.033 0.000 0.851 22 R HN 0.095 nan 8.270 nan 0.000 0.432 23 A N 1.134 123.929 122.820 -0.042 0.000 1.851 23 A HA -0.163 4.166 4.320 0.015 0.000 0.216 23 A C 2.074 179.759 177.584 0.169 0.000 1.195 23 A CA 1.304 53.345 52.037 0.006 0.000 0.622 23 A CB -0.977 17.961 19.000 -0.102 0.000 0.831 23 A HN 0.275 nan 8.150 nan 0.000 0.444 24 F N -2.340 117.637 119.950 0.045 0.000 2.095 24 F HA -0.260 4.275 4.527 0.013 0.000 0.298 24 F C 2.402 178.243 175.800 0.068 0.000 1.104 24 F CA 1.499 59.524 58.000 0.041 0.000 1.232 24 F CB -0.444 38.575 39.000 0.033 0.000 0.987 24 F HN 0.388 nan 8.300 nan 0.000 0.475 25 Y N 1.145 121.557 120.300 0.186 0.000 2.224 25 Y HA -0.257 4.303 4.550 0.015 0.000 0.289 25 Y C 2.387 178.333 175.900 0.076 0.000 1.146 25 Y CA 1.865 60.031 58.100 0.109 0.000 1.182 25 Y CB -0.224 38.279 38.460 0.073 0.000 0.983 25 Y HN -0.068 nan 8.280 nan 0.000 0.524 26 K N -0.303 120.224 120.400 0.211 0.000 2.044 26 K HA -0.026 4.303 4.320 0.015 0.000 0.204 26 K C 2.376 179.007 176.600 0.051 0.000 1.045 26 K CA 1.522 57.882 56.287 0.122 0.000 0.951 26 K CB -0.118 32.454 32.500 0.121 0.000 0.738 26 K HN 0.095 nan 8.250 nan 0.000 0.443 27 R N 0.877 121.423 120.500 0.076 0.000 2.308 27 R HA 0.265 4.614 4.340 0.015 0.000 0.202 27 R C 0.734 177.057 176.300 0.037 0.000 0.898 27 R CA 0.903 57.034 56.100 0.052 0.000 1.046 27 R CB -0.557 29.783 30.300 0.067 0.000 1.026 27 R HN 0.552 nan 8.270 nan 0.000 0.512 28 G N -1.271 107.562 108.800 0.056 0.000 2.712 28 G HA2 -0.122 3.847 3.960 0.015 0.000 0.686 28 G HA3 -0.122 3.847 3.960 0.015 0.000 0.686 28 G C 0.827 175.718 174.900 -0.015 0.000 1.321 28 G CA -0.234 44.867 45.100 0.002 0.000 0.813 28 G HN 0.612 nan 8.290 nan 0.000 0.599 29 V N 1.447 121.240 119.914 -0.201 0.000 2.358 29 V HA -0.027 4.102 4.120 0.015 0.000 0.246 29 V C 3.380 179.355 176.094 -0.199 0.000 1.047 29 V CA 3.203 65.229 62.300 -0.456 0.000 1.035 29 V CB -1.277 30.132 31.823 -0.691 0.000 0.658 29 V HN 1.815 nan 8.190 nan 0.000 0.452 30 A N 0.409 123.156 122.820 -0.121 0.000 1.892 30 A HA -0.256 4.073 4.320 0.015 0.000 0.218 30 A C 2.247 179.820 177.584 -0.018 0.000 1.188 30 A CA 2.125 54.127 52.037 -0.058 0.000 0.631 30 A CB -0.424 18.550 19.000 -0.043 0.000 0.822 30 A HN 0.571 nan 8.150 nan 0.000 0.447 31 R N -0.867 119.632 120.500 -0.000 0.000 2.427 31 R HA 0.154 4.503 4.340 0.015 0.000 0.262 31 R C -0.510 175.824 176.300 0.057 0.000 0.943 31 R CA 0.041 56.156 56.100 0.025 0.000 1.081 31 R CB 0.309 30.620 30.300 0.019 0.000 1.166 31 R HN 0.291 nan 8.270 nan 0.000 0.534 32 T N 1.412 116.020 114.554 0.091 0.000 2.806 32 T HA 0.206 4.565 4.350 0.015 0.000 0.290 32 T C 0.412 175.195 174.700 0.137 0.000 0.966 32 T CA -0.284 61.909 62.100 0.156 0.000 1.060 32 T CB 1.600 70.673 68.868 0.342 0.000 0.927 32 T HN 0.190 nan 8.240 nan 0.000 0.485 33 T N 0.697 115.314 114.554 0.104 0.000 2.950 33 T HA 0.523 4.882 4.350 0.015 0.000 0.288 33 T C 1.543 176.285 174.700 0.070 0.000 1.035 33 T CA -1.085 61.066 62.100 0.085 0.000 1.028 33 T CB 0.812 69.722 68.868 0.069 0.000 1.109 33 T HN 0.360 nan 8.240 nan 0.000 0.514 34 L N 0.818 122.073 121.223 0.053 0.000 2.083 34 L HA -0.039 4.310 4.340 0.015 0.000 0.209 34 L C 3.207 180.093 176.870 0.027 0.000 1.083 34 L CA 1.573 56.419 54.840 0.010 0.000 0.752 34 L CB -1.137 40.897 42.059 -0.041 0.000 0.899 34 L HN 0.951 nan 8.230 nan 0.000 0.433 35 A N 0.373 123.226 122.820 0.055 0.000 1.892 35 A HA -0.260 4.069 4.320 0.015 0.000 0.218 35 A C 1.945 179.550 177.584 0.034 0.000 1.188 35 A CA 2.142 54.211 52.037 0.054 0.000 0.631 35 A CB -0.559 18.477 19.000 0.060 0.000 0.822 35 A HN 0.410 nan 8.150 nan 0.000 0.447 36 D N 0.059 120.478 120.400 0.031 0.000 2.092 36 D HA -0.159 4.490 4.640 0.015 0.000 0.193 36 D C 1.947 178.243 176.300 -0.006 0.000 0.994 36 D CA 1.497 55.509 54.000 0.020 0.000 0.828 36 D CB -0.464 40.355 40.800 0.033 0.000 0.963 36 D HN 0.527 nan 8.370 nan 0.000 0.450 37 I N 1.400 121.953 120.570 -0.028 0.000 2.163 37 I HA -0.287 3.892 4.170 0.015 0.000 0.243 37 I C 2.594 178.686 176.117 -0.040 0.000 1.085 37 I CA 1.143 62.397 61.300 -0.076 0.000 1.347 37 I CB -0.232 37.690 38.000 -0.130 0.000 1.044 37 I HN -0.067 nan 8.210 nan 0.000 0.408 38 A N 0.391 123.206 122.820 -0.009 0.000 1.877 38 A HA -0.228 4.101 4.320 0.015 0.000 0.216 38 A C 2.198 179.790 177.584 0.014 0.000 1.186 38 A CA 1.693 53.740 52.037 0.016 0.000 0.620 38 A CB -0.612 18.413 19.000 0.041 0.000 0.822 38 A HN 0.451 nan 8.150 nan 0.000 0.443 39 E N -0.870 119.338 120.200 0.012 0.000 2.110 39 E HA -0.176 4.183 4.350 0.015 0.000 0.193 39 E C 1.884 178.485 176.600 0.002 0.000 0.988 39 E CA 1.111 57.517 56.400 0.011 0.000 0.804 39 E CB -0.216 29.492 29.700 0.014 0.000 0.745 39 E HN 0.475 nan 8.360 nan 0.000 0.458 40 L N 0.594 121.812 121.223 -0.008 0.000 2.109 40 L HA -0.065 4.284 4.340 0.015 0.000 0.207 40 L C 2.180 179.038 176.870 -0.020 0.000 1.086 40 L CA 1.537 56.367 54.840 -0.018 0.000 0.760 40 L CB -0.331 41.708 42.059 -0.034 0.000 0.910 40 L HN 0.012 nan 8.230 nan 0.000 0.437 41 A N -1.185 121.624 122.820 -0.018 0.000 1.929 41 A HA 0.274 4.603 4.320 0.015 0.000 0.216 41 A C 1.735 179.319 177.584 -0.001 0.000 1.176 41 A CA 1.050 53.080 52.037 -0.012 0.000 0.628 41 A CB -0.725 18.273 19.000 -0.004 0.000 0.816 41 A HN 0.746 nan 8.150 nan 0.000 0.444 42 G N -1.641 107.162 108.800 0.005 0.000 2.135 42 G HA2 0.023 3.992 3.960 0.015 0.000 0.183 42 G HA3 0.023 3.992 3.960 0.015 0.000 0.183 42 G C 0.251 175.159 174.900 0.013 0.000 1.004 42 G CA 0.579 45.684 45.100 0.007 0.000 0.677 42 G HN 1.766 nan 8.290 nan 0.000 0.512 43 V N -2.871 117.057 119.914 0.023 0.000 3.139 43 V HA 1.016 5.145 4.120 0.015 0.000 0.310 43 V C 0.447 176.566 176.094 0.042 0.000 1.260 43 V CA 0.184 62.504 62.300 0.033 0.000 1.064 43 V CB 1.491 33.344 31.823 0.051 0.000 1.160 43 V HN 1.279 nan 8.190 nan 0.000 0.470 44 T N -2.206 112.381 114.554 0.055 0.000 2.940 44 T HA 0.550 4.909 4.350 0.015 0.000 0.288 44 T C 0.735 175.504 174.700 0.116 0.000 1.033 44 T CA -0.378 61.765 62.100 0.072 0.000 1.033 44 T CB 1.813 70.717 68.868 0.060 0.000 1.079 44 T HN 0.704 nan 8.240 nan 0.000 0.496 45 R N 1.104 121.692 120.500 0.146 0.000 2.133 45 R HA -0.059 4.290 4.340 0.015 0.000 0.247 45 R C 2.631 179.159 176.300 0.381 0.000 1.151 45 R CA 2.097 58.342 56.100 0.242 0.000 0.971 45 R CB -1.087 29.405 30.300 0.320 0.000 0.866 45 R HN 0.899 nan 8.270 nan 0.000 0.447 46 G N -0.050 108.923 108.800 0.288 0.000 2.422 46 G HA2 -0.257 3.712 3.960 0.015 0.000 0.218 46 G HA3 -0.257 3.712 3.960 0.015 0.000 0.218 46 G C 1.471 176.518 174.900 0.246 0.000 1.146 46 G CA 0.734 45.995 45.100 0.267 0.000 0.769 46 G HN 0.450 nan 8.290 nan 0.000 0.547 47 A N 0.263 123.186 122.820 0.171 0.000 2.015 47 A HA 0.183 4.512 4.320 0.015 0.000 0.219 47 A C 2.320 180.066 177.584 0.271 0.000 1.163 47 A CA 0.919 53.052 52.037 0.160 0.000 0.646 47 A CB -0.204 18.854 19.000 0.097 0.000 0.806 47 A HN 0.405 nan 8.150 nan 0.000 0.448 48 I N -2.472 118.240 120.570 0.237 0.000 2.400 48 I HA -0.156 4.023 4.170 0.015 0.000 0.248 48 I C 2.076 178.317 176.117 0.205 0.000 1.109 48 I CA 0.871 62.312 61.300 0.235 0.000 1.425 48 I CB -0.324 37.718 38.000 0.071 0.000 1.094 48 I HN 0.350 nan 8.210 nan 0.000 0.425 49 Y N -0.633 119.801 120.300 0.223 0.000 2.403 49 Y HA -0.284 4.272 4.550 0.009 0.000 0.291 49 Y C 2.239 178.221 175.900 0.136 0.000 1.143 49 Y CA 1.426 59.629 58.100 0.172 0.000 1.257 49 Y CB -0.331 38.208 38.460 0.131 0.000 0.984 49 Y HN 0.260 nan 8.280 nan 0.000 0.550 50 W N -0.414 120.918 121.300 0.054 0.000 2.425 50 W HA -0.151 4.516 4.660 0.013 0.000 0.277 50 W C 2.018 178.323 176.519 -0.357 0.000 1.231 50 W CA 1.719 58.974 57.345 -0.149 0.000 1.248 50 W CB -0.136 29.191 29.460 -0.223 0.000 1.117 50 W HN 0.135 nan 8.180 nan 0.000 0.568 51 H N -3.041 115.939 119.070 -0.151 0.000 2.604 51 H HA 0.214 4.779 4.556 0.014 0.000 0.273 51 H C -0.491 174.212 175.328 -1.042 0.000 0.971 51 H CA 0.712 56.331 56.048 -0.716 0.000 1.249 51 H CB 0.135 29.343 29.762 -0.924 0.000 1.449 51 H HN -0.118 nan 8.280 nan 0.000 0.512 52 F N 0.315 120.320 119.950 0.093 0.000 2.569 52 F HA 0.295 4.831 4.527 0.015 0.000 0.312 52 F C 0.887 176.699 175.800 0.020 0.000 1.109 52 F CA -0.978 57.040 58.000 0.030 0.000 0.919 52 F CB 1.327 40.331 39.000 0.006 0.000 1.211 52 F HN -0.241 nan 8.300 nan 0.000 0.446 53 N N 1.712 120.537 118.700 0.208 0.000 2.494 53 N HA -0.010 4.739 4.740 0.015 0.000 0.182 53 N C -0.411 175.223 175.510 0.207 0.000 1.076 53 N CA 0.494 53.670 53.050 0.211 0.000 0.908 53 N CB -0.346 38.228 38.487 0.145 0.000 0.967 53 N HN 0.833 nan 8.380 nan 0.000 0.449 54 N N -1.792 116.987 118.700 0.133 0.000 3.373 54 N HA 0.051 4.800 4.740 0.015 0.000 0.275 54 N C -0.041 175.495 175.510 0.043 0.000 1.489 54 N CA -0.706 52.392 53.050 0.081 0.000 0.872 54 N CB 1.034 39.584 38.487 0.105 0.000 1.555 54 N HN -0.332 nan 8.380 nan 0.000 0.500 55 K N -0.867 119.556 120.400 0.039 0.000 2.148 55 K HA 0.135 4.464 4.320 0.015 0.000 0.204 55 K C 1.628 178.252 176.600 0.039 0.000 1.050 55 K CA 1.407 57.726 56.287 0.053 0.000 0.942 55 K CB -0.456 32.087 32.500 0.072 0.000 0.724 55 K HN 0.544 nan 8.250 nan 0.000 0.446 56 A N 1.206 124.043 122.820 0.028 0.000 1.902 56 A HA -0.200 4.129 4.320 0.015 0.000 0.217 56 A C 1.841 179.441 177.584 0.026 0.000 1.181 56 A CA 1.635 53.681 52.037 0.016 0.000 0.623 56 A CB -0.462 18.547 19.000 0.015 0.000 0.818 56 A HN 0.421 nan 8.150 nan 0.000 0.443 57 E N -0.361 119.873 120.200 0.056 0.000 2.085 57 E HA -0.188 4.171 4.350 0.015 0.000 0.194 57 E C 1.968 178.556 176.600 -0.020 0.000 0.994 57 E CA 1.170 57.634 56.400 0.106 0.000 0.801 57 E CB -0.254 29.604 29.700 0.262 0.000 0.743 57 E HN 0.632 nan 8.360 nan 0.000 0.453 58 L N 0.218 121.307 121.223 -0.224 0.000 1.994 58 L HA -0.204 4.145 4.340 0.015 0.000 0.208 58 L C 2.484 179.302 176.870 -0.088 0.000 1.071 58 L CA 0.877 55.453 54.840 -0.441 0.000 0.745 58 L CB -0.393 41.427 42.059 -0.397 0.000 0.892 58 L HN 0.085 nan 8.230 nan 0.000 0.431 59 V N -0.397 119.563 119.914 0.076 0.000 2.282 59 V HA -0.369 3.760 4.120 0.015 0.000 0.249 59 V C 2.442 178.559 176.094 0.038 0.000 1.057 59 V CA 2.103 64.463 62.300 0.099 0.000 1.032 59 V CB -0.637 31.175 31.823 -0.017 0.000 0.645 59 V HN 0.483 nan 8.190 nan 0.000 0.447 60 Q N 0.602 120.413 119.800 0.017 0.000 2.096 60 Q HA -0.262 4.087 4.340 0.015 0.000 0.208 60 Q C 2.142 178.146 176.000 0.006 0.000 0.993 60 Q CA 2.682 58.497 55.803 0.019 0.000 0.862 60 Q CB -0.776 27.985 28.738 0.038 0.000 0.915 60 Q HN 0.618 nan 8.270 nan 0.000 0.416 61 A N -0.026 122.796 122.820 0.005 0.000 1.908 61 A HA -0.168 4.161 4.320 0.015 0.000 0.218 61 A C 2.156 179.727 177.584 -0.022 0.000 1.181 61 A CA 1.679 53.722 52.037 0.011 0.000 0.627 61 A CB -0.873 18.141 19.000 0.024 0.000 0.818 61 A HN 0.467 nan 8.150 nan 0.000 0.445 62 L N -1.090 120.125 121.223 -0.013 0.000 2.017 62 L HA -0.187 4.162 4.340 0.015 0.000 0.208 62 L C 2.574 179.437 176.870 -0.011 0.000 1.073 62 L CA 1.305 56.149 54.840 0.006 0.000 0.745 62 L CB -0.820 41.282 42.059 0.072 0.000 0.894 62 L HN 0.471 nan 8.230 nan 0.000 0.432 63 L N 0.608 121.827 121.223 -0.007 0.000 1.971 63 L HA -0.279 4.070 4.340 0.015 0.000 0.215 63 L C 1.895 178.641 176.870 -0.207 0.000 1.072 63 L CA 2.137 56.959 54.840 -0.031 0.000 0.758 63 L CB -0.889 41.177 42.059 0.012 0.000 0.889 63 L HN 0.192 nan 8.230 nan 0.000 0.433 64 D N -0.783 119.473 120.400 -0.240 0.000 2.221 64 D HA -0.159 4.490 4.640 0.015 0.000 0.204 64 D C 2.410 178.485 176.300 -0.375 0.000 0.982 64 D CA 1.392 55.137 54.000 -0.425 0.000 0.857 64 D CB -0.172 40.525 40.800 -0.171 0.000 0.934 64 D HN 0.634 nan 8.370 nan 0.000 0.475 65 S N 0.035 115.624 115.700 -0.184 0.000 2.402 65 S HA -0.108 4.371 4.470 0.015 0.000 0.229 65 S C 2.077 176.619 174.600 -0.097 0.000 1.021 65 S CA 0.446 58.582 58.200 -0.107 0.000 0.974 65 S CB -0.653 62.514 63.200 -0.054 0.000 0.800 65 S HN 0.268 nan 8.310 nan 0.000 0.484 66 L N 1.152 122.324 121.223 -0.085 0.000 2.081 66 L HA -0.193 4.156 4.340 0.015 0.000 0.212 66 L C 2.699 179.637 176.870 0.113 0.000 1.080 66 L CA 1.983 56.843 54.840 0.034 0.000 0.754 66 L CB -0.992 41.154 42.059 0.146 0.000 0.893 66 L HN 0.532 nan 8.230 nan 0.000 0.433 67 H N -0.733 118.348 119.070 0.019 0.000 2.423 67 H HA -0.104 4.461 4.556 0.015 0.000 0.297 67 H C 2.044 177.351 175.328 -0.034 0.000 1.075 67 H CA 0.534 56.606 56.048 0.039 0.000 1.342 67 H CB 0.113 29.909 29.762 0.056 0.000 1.395 67 H HN 0.433 nan 8.280 nan 0.000 0.530 68 E N 0.843 121.067 120.200 0.039 0.000 2.035 68 E HA -0.203 4.156 4.350 0.015 0.000 0.204 68 E C 2.224 178.780 176.600 -0.074 0.000 1.025 68 E CA 2.123 58.516 56.400 -0.012 0.000 0.835 68 E CB -0.336 29.343 29.700 -0.035 0.000 0.764 68 E HN 0.462 nan 8.360 nan 0.000 0.457 69 T N 0.879 115.306 114.554 -0.212 0.000 2.778 69 T HA -0.167 4.192 4.350 0.015 0.000 0.269 69 T C 1.384 175.959 174.700 -0.209 0.000 1.050 69 T CA 1.555 63.496 62.100 -0.265 0.000 1.137 69 T CB -0.314 68.317 68.868 -0.396 0.000 0.860 69 T HN 0.274 nan 8.240 nan 0.000 0.468 70 H N 0.256 119.353 119.070 0.045 0.000 2.575 70 H HA 0.191 4.756 4.556 0.015 0.000 0.267 70 H C 1.964 177.316 175.328 0.039 0.000 0.966 70 H CA -0.111 55.954 56.048 0.028 0.000 1.165 70 H CB -0.333 29.430 29.762 0.003 0.000 1.433 70 H HN 0.337 nan 8.280 nan 0.000 0.544 71 D N 1.703 122.178 120.400 0.126 0.000 2.303 71 D HA -0.297 4.352 4.640 0.015 0.000 0.190 71 D C 2.013 178.392 176.300 0.132 0.000 1.011 71 D CA 1.969 56.038 54.000 0.115 0.000 0.860 71 D CB -0.059 40.797 40.800 0.093 0.000 0.961 71 D HN 0.429 nan 8.370 nan 0.000 0.453 72 H N 0.312 119.408 119.070 0.043 0.000 2.326 72 H HA 0.023 4.588 4.556 0.015 0.000 0.301 72 H C 2.464 177.813 175.328 0.035 0.000 1.081 72 H CA 1.523 57.590 56.048 0.033 0.000 1.334 72 H CB -0.695 29.082 29.762 0.026 0.000 1.385 72 H HN 0.160 nan 8.280 nan 0.000 0.504 73 L N -0.286 120.866 121.223 -0.119 0.000 2.079 73 L HA -0.175 4.174 4.340 0.015 0.000 0.210 73 L C 2.763 179.567 176.870 -0.109 0.000 1.081 73 L CA 0.997 55.735 54.840 -0.170 0.000 0.752 73 L CB -0.704 41.323 42.059 -0.053 0.000 0.896 73 L HN 0.456 nan 8.230 nan 0.000 0.433 74 A N 0.250 123.050 122.820 -0.033 0.000 1.835 74 A HA -0.233 4.096 4.320 0.015 0.000 0.215 74 A C 2.318 179.883 177.584 -0.032 0.000 1.199 74 A CA 1.607 53.631 52.037 -0.023 0.000 0.615 74 A CB -0.613 18.394 19.000 0.012 0.000 0.838 74 A HN 0.265 nan 8.150 nan 0.000 0.444 75 R N -0.508 119.986 120.500 -0.010 0.000 2.133 75 R HA -0.205 4.144 4.340 0.015 0.000 0.247 75 R C 2.384 178.668 176.300 -0.026 0.000 1.151 75 R CA 1.339 57.439 56.100 0.001 0.000 0.971 75 R CB -0.535 29.796 30.300 0.050 0.000 0.866 75 R HN 0.574 nan 8.270 nan 0.000 0.447 76 A N 0.770 123.535 122.820 -0.092 0.000 1.851 76 A HA -0.238 4.091 4.320 0.015 0.000 0.216 76 A C 2.216 179.760 177.584 -0.066 0.000 1.195 76 A CA 2.177 54.147 52.037 -0.113 0.000 0.622 76 A CB -0.914 17.941 19.000 -0.243 0.000 0.831 76 A HN 0.481 nan 8.150 nan 0.000 0.444 77 S N 0.221 115.880 115.700 -0.067 0.000 2.383 77 S HA -0.240 4.239 4.470 0.015 0.000 0.229 77 S C 1.617 176.197 174.600 -0.033 0.000 1.030 77 S CA 1.676 59.849 58.200 -0.045 0.000 1.002 77 S CB -0.579 62.596 63.200 -0.042 0.000 0.829 77 S HN 0.685 nan 8.310 nan 0.000 0.467 78 E N 1.482 121.663 120.200 -0.031 0.000 2.152 78 E HA 0.059 4.418 4.350 0.015 0.000 0.192 78 E C 1.015 177.604 176.600 -0.019 0.000 0.983 78 E CA 0.567 56.951 56.400 -0.026 0.000 0.818 78 E CB -0.087 29.599 29.700 -0.023 0.000 0.758 78 E HN 0.473 nan 8.360 nan 0.000 0.467 79 S N -0.027 115.664 115.700 -0.015 0.000 2.560 79 S HA 0.054 4.533 4.470 0.015 0.000 0.284 79 S C 1.252 175.847 174.600 -0.008 0.000 1.327 79 S CA 0.498 58.694 58.200 -0.007 0.000 1.055 79 S CB 1.092 64.292 63.200 0.000 0.000 0.868 79 S HN 0.345 nan 8.310 nan 0.000 0.506 80 E N 3.104 123.301 120.200 -0.005 0.000 2.072 80 E HA -0.062 4.297 4.350 0.015 0.000 0.191 80 E C 1.699 178.297 176.600 -0.003 0.000 0.985 80 E CA 1.780 58.177 56.400 -0.005 0.000 0.801 80 E CB -1.855 27.843 29.700 -0.004 0.000 0.750 80 E HN 1.014 nan 8.360 nan 0.000 0.452 81 D N 0.542 120.943 120.400 0.001 0.000 2.338 81 D HA 0.212 4.861 4.640 0.015 0.000 0.239 81 D C 0.829 177.131 176.300 0.004 0.000 1.095 81 D CA 0.677 54.679 54.000 0.004 0.000 0.888 81 D CB -0.281 40.523 40.800 0.007 0.000 0.899 81 D HN 0.423 nan 8.370 nan 0.000 0.525 82 E N 0.121 120.320 120.200 -0.001 0.000 2.223 82 E HA 0.288 4.647 4.350 0.015 0.000 0.282 82 E C 1.469 178.067 176.600 -0.004 0.000 1.046 82 E CA -0.147 56.251 56.400 -0.004 0.000 0.857 82 E CB 1.611 31.303 29.700 -0.013 0.000 1.055 82 E HN 0.190 nan 8.360 nan 0.000 0.409 83 V N 1.283 121.196 119.914 -0.001 0.000 2.667 83 V HA 0.017 4.146 4.120 0.015 0.000 0.252 83 V C 0.714 176.807 176.094 -0.003 0.000 1.065 83 V CA 1.581 63.880 62.300 -0.001 0.000 1.083 83 V CB -0.283 31.541 31.823 0.002 0.000 0.692 83 V HN 0.620 nan 8.190 nan 0.000 0.468 84 D N 0.726 121.122 120.400 -0.006 0.000 2.613 84 D HA 0.321 4.970 4.640 0.015 0.000 0.312 84 D C -1.394 174.898 176.300 -0.013 0.000 1.202 84 D CA -2.044 51.952 54.000 -0.007 0.000 0.825 84 D CB 1.250 42.047 40.800 -0.005 0.000 1.113 84 D HN 0.193 nan 8.370 nan 0.000 0.502 85 P HA -0.150 nan 4.420 nan 0.000 0.216 85 P C 1.859 179.150 177.300 -0.016 0.000 1.153 85 P CA 0.466 63.556 63.100 -0.018 0.000 0.848 85 P CB 0.701 32.392 31.700 -0.015 0.000 0.787 86 L N -0.294 120.923 121.223 -0.009 0.000 2.046 86 L HA -0.070 4.279 4.340 0.015 0.000 0.208 86 L C 2.610 179.478 176.870 -0.004 0.000 1.077 86 L CA 1.966 56.803 54.840 -0.004 0.000 0.747 86 L CB -1.285 40.774 42.059 -0.001 0.000 0.896 86 L HN 0.018 nan 8.230 nan 0.000 0.432 87 G N -1.028 107.769 108.800 -0.006 0.000 2.450 87 G HA2 -0.288 3.681 3.960 0.015 0.000 0.220 87 G HA3 -0.288 3.681 3.960 0.015 0.000 0.220 87 G C 1.502 176.395 174.900 -0.012 0.000 1.130 87 G CA 1.025 46.121 45.100 -0.005 0.000 0.760 87 G HN 0.515 nan 8.290 nan 0.000 0.557 88 C N -0.149 119.137 119.300 -0.024 0.000 2.475 88 C HA 0.195 4.664 4.460 0.015 0.000 0.279 88 C C 2.729 177.696 174.990 -0.038 0.000 1.322 88 C CA 0.929 59.922 59.018 -0.042 0.000 1.734 88 C CB -0.695 27.008 27.740 -0.063 0.000 2.005 88 C HN 0.598 nan 8.230 nan 0.000 0.495 89 M N 0.899 120.483 119.600 -0.026 0.000 2.099 89 M HA -0.138 4.351 4.480 0.015 0.000 0.262 89 M C 2.511 178.805 176.300 -0.011 0.000 1.067 89 M CA 1.644 56.931 55.300 -0.022 0.000 1.124 89 M CB -0.445 32.150 32.600 -0.009 0.000 1.353 89 M HN 0.276 nan 8.290 nan 0.000 0.410 90 R N 0.312 120.815 120.500 0.006 0.000 2.127 90 R HA -0.182 4.167 4.340 0.015 0.000 0.238 90 R C 1.915 178.226 176.300 0.020 0.000 1.134 90 R CA 1.899 58.014 56.100 0.025 0.000 0.975 90 R CB -0.079 30.237 30.300 0.026 0.000 0.865 90 R HN 0.422 nan 8.270 nan 0.000 0.447 91 K N 0.174 120.575 120.400 0.001 0.000 2.062 91 K HA -0.098 4.231 4.320 0.015 0.000 0.205 91 K C 2.100 178.690 176.600 -0.016 0.000 1.051 91 K CA 1.188 57.475 56.287 0.000 0.000 0.941 91 K CB -0.161 32.335 32.500 -0.006 0.000 0.719 91 K HN 0.166 nan 8.250 nan 0.000 0.440 92 L N 1.361 122.555 121.223 -0.047 0.000 2.046 92 L HA -0.183 4.166 4.340 0.015 0.000 0.208 92 L C 1.988 178.748 176.870 -0.184 0.000 1.077 92 L CA 1.249 56.027 54.840 -0.104 0.000 0.747 92 L CB -0.134 41.856 42.059 -0.115 0.000 0.896 92 L HN 0.180 nan 8.230 nan 0.000 0.432 93 L N -0.704 120.439 121.223 -0.132 0.000 2.046 93 L HA -0.265 4.084 4.340 0.015 0.000 0.208 93 L C 2.558 179.381 176.870 -0.078 0.000 1.077 93 L CA 1.309 56.044 54.840 -0.175 0.000 0.747 93 L CB -0.621 41.441 42.059 0.004 0.000 0.896 93 L HN 0.361 nan 8.230 nan 0.000 0.432 94 L N -0.676 120.574 121.223 0.045 0.000 2.083 94 L HA -0.250 4.099 4.340 0.015 0.000 0.209 94 L C 2.709 179.610 176.870 0.052 0.000 1.083 94 L CA 1.232 56.135 54.840 0.105 0.000 0.752 94 L CB -0.389 41.717 42.059 0.079 0.000 0.899 94 L HN 0.378 nan 8.230 nan 0.000 0.433 95 Q N -0.363 119.432 119.800 -0.008 0.000 2.016 95 Q HA -0.178 4.171 4.340 0.015 0.000 0.200 95 Q C 2.341 178.326 176.000 -0.025 0.000 0.978 95 Q CA 1.687 57.502 55.803 0.021 0.000 0.833 95 Q CB 0.039 28.824 28.738 0.079 0.000 0.895 95 Q HN 0.286 nan 8.270 nan 0.000 0.427 96 V N 0.592 120.332 119.914 -0.290 0.000 2.252 96 V HA -0.296 3.833 4.120 0.015 0.000 0.249 96 V C 2.037 177.960 176.094 -0.284 0.000 1.056 96 V CA 2.003 64.042 62.300 -0.435 0.000 1.022 96 V CB -0.653 30.718 31.823 -0.753 0.000 0.641 96 V HN 0.350 nan 8.190 nan 0.000 0.445 97 F N 0.375 120.243 119.950 -0.137 0.000 2.186 97 F HA -0.079 4.457 4.527 0.015 0.000 0.299 97 F C 2.372 178.059 175.800 -0.189 0.000 1.090 97 F CA 1.176 59.062 58.000 -0.190 0.000 1.307 97 F CB -0.924 37.973 39.000 -0.172 0.000 1.019 97 F HN 0.182 nan 8.300 nan 0.000 0.489 98 N N 0.317 119.056 118.700 0.064 0.000 2.084 98 N HA -0.201 4.548 4.740 0.015 0.000 0.190 98 N C 2.003 177.510 175.510 -0.005 0.000 1.030 98 N CA 1.322 54.382 53.050 0.016 0.000 0.849 98 N CB -0.557 37.952 38.487 0.036 0.000 1.012 98 N HN 0.385 nan 8.380 nan 0.000 0.423 99 E N 0.578 120.794 120.200 0.027 0.000 2.118 99 E HA -0.151 4.208 4.350 0.015 0.000 0.195 99 E C 1.941 178.540 176.600 -0.002 0.000 0.992 99 E CA 0.505 56.926 56.400 0.035 0.000 0.804 99 E CB 0.008 29.767 29.700 0.098 0.000 0.741 99 E HN 0.149 nan 8.360 nan 0.000 0.458 100 L N 0.760 121.958 121.223 -0.041 0.000 2.017 100 L HA -0.139 4.210 4.340 0.015 0.000 0.208 100 L C 2.330 179.084 176.870 -0.194 0.000 1.073 100 L CA 1.368 56.150 54.840 -0.098 0.000 0.745 100 L CB -0.608 41.360 42.059 -0.150 0.000 0.894 100 L HN 0.135 nan 8.230 nan 0.000 0.432 101 V N -0.279 119.464 119.914 -0.285 0.000 2.719 101 V HA -0.209 3.920 4.120 0.015 0.000 0.252 101 V C 2.421 178.495 176.094 -0.033 0.000 1.065 101 V CA 1.101 63.227 62.300 -0.290 0.000 1.086 101 V CB -0.035 31.600 31.823 -0.313 0.000 0.700 101 V HN 0.363 nan 8.190 nan 0.000 0.467 102 L N -0.811 120.402 121.223 -0.017 0.000 2.388 102 L HA 0.235 4.584 4.340 0.015 0.000 0.209 102 L C 0.798 177.686 176.870 0.029 0.000 1.061 102 L CA 0.293 55.144 54.840 0.019 0.000 0.834 102 L CB 0.047 42.114 42.059 0.012 0.000 1.029 102 L HN 0.265 nan 8.230 nan 0.000 0.473 103 D N 0.590 121.003 120.400 0.023 0.000 2.365 103 D HA 0.277 4.926 4.640 0.015 0.000 0.237 103 D C 0.962 177.283 176.300 0.035 0.000 1.190 103 D CA 0.195 54.208 54.000 0.022 0.000 0.867 103 D CB 1.765 42.574 40.800 0.014 0.000 1.050 103 D HN 0.151 nan 8.370 nan 0.000 0.491 104 A N 4.637 127.472 122.820 0.026 0.000 1.940 104 A HA -0.220 4.109 4.320 0.015 0.000 0.219 104 A C 2.107 179.691 177.584 -0.001 0.000 1.176 104 A CA 1.524 53.570 52.037 0.015 0.000 0.631 104 A CB -0.341 18.650 19.000 -0.015 0.000 0.814 104 A HN 0.579 nan 8.150 nan 0.000 0.446 105 R N -0.364 120.132 120.500 -0.005 0.000 2.097 105 R HA -0.115 4.234 4.340 0.015 0.000 0.236 105 R C 2.242 178.556 176.300 0.023 0.000 1.135 105 R CA 2.651 58.748 56.100 -0.006 0.000 0.934 105 R CB -1.322 28.972 30.300 -0.010 0.000 0.846 105 R HN 0.455 nan 8.270 nan 0.000 0.431 106 T N 0.756 115.329 114.554 0.032 0.000 2.720 106 T HA -0.175 4.184 4.350 0.015 0.000 0.268 106 T C 1.754 176.509 174.700 0.091 0.000 1.037 106 T CA 1.571 63.704 62.100 0.055 0.000 1.144 106 T CB -0.314 68.582 68.868 0.047 0.000 0.864 106 T HN 0.303 nan 8.240 nan 0.000 0.444 107 R N 0.958 121.521 120.500 0.106 0.000 2.083 107 R HA -0.089 4.260 4.340 0.015 0.000 0.237 107 R C 2.559 178.970 176.300 0.185 0.000 1.137 107 R CA 1.471 57.678 56.100 0.179 0.000 0.951 107 R CB -0.142 30.292 30.300 0.224 0.000 0.851 107 R HN 0.337 nan 8.270 nan 0.000 0.434 108 R N 0.015 120.586 120.500 0.119 0.000 2.081 108 R HA -0.075 4.274 4.340 0.015 0.000 0.235 108 R C 2.421 178.860 176.300 0.232 0.000 1.131 108 R CA 1.683 57.871 56.100 0.147 0.000 0.960 108 R CB -0.340 29.900 30.300 -0.100 0.000 0.856 108 R HN 0.309 nan 8.270 nan 0.000 0.436 109 I N 1.069 121.730 120.570 0.151 0.000 2.226 109 I HA -0.282 3.897 4.170 0.015 0.000 0.245 109 I C 2.034 178.250 176.117 0.165 0.000 1.100 109 I CA 1.131 62.521 61.300 0.150 0.000 1.374 109 I CB -0.371 37.689 38.000 0.100 0.000 1.057 109 I HN 0.217 nan 8.210 nan 0.000 0.413 110 N N 0.482 119.286 118.700 0.172 0.000 2.166 110 N HA -0.222 4.527 4.740 0.015 0.000 0.186 110 N C 1.856 177.492 175.510 0.211 0.000 1.019 110 N CA 1.280 54.455 53.050 0.208 0.000 0.856 110 N CB -0.070 38.515 38.487 0.162 0.000 0.993 110 N HN 0.336 nan 8.380 nan 0.000 0.426 111 E N 1.471 121.795 120.200 0.207 0.000 2.077 111 E HA -0.043 4.316 4.350 0.015 0.000 0.193 111 E C 1.967 178.647 176.600 0.133 0.000 0.989 111 E CA 0.839 57.356 56.400 0.195 0.000 0.800 111 E CB -0.209 29.694 29.700 0.338 0.000 0.746 111 E HN 0.315 nan 8.360 nan 0.000 0.452 112 I N -0.090 120.583 120.570 0.171 0.000 2.226 112 I HA -0.238 3.941 4.170 0.015 0.000 0.245 112 I C 2.331 178.465 176.117 0.028 0.000 1.100 112 I CA 0.722 62.089 61.300 0.111 0.000 1.374 112 I CB -0.147 37.969 38.000 0.194 0.000 1.057 112 I HN 0.186 nan 8.210 nan 0.000 0.413 113 L N -0.217 121.032 121.223 0.044 0.000 2.027 113 L HA -0.221 4.128 4.340 0.015 0.000 0.206 113 L C 2.631 179.394 176.870 -0.179 0.000 1.074 113 L CA 1.596 56.409 54.840 -0.045 0.000 0.745 113 L CB -0.451 41.603 42.059 -0.008 0.000 0.898 113 L HN 0.284 nan 8.230 nan 0.000 0.433 114 H N -2.292 116.652 119.070 -0.209 0.000 2.448 114 H HA 0.065 4.630 4.556 0.015 0.000 0.292 114 H C 0.926 176.002 175.328 -0.421 0.000 1.035 114 H CA 1.070 56.879 56.048 -0.398 0.000 1.349 114 H CB 0.513 29.888 29.762 -0.646 0.000 1.425 114 H HN 0.424 nan 8.280 nan 0.000 0.539 115 H N -0.666 118.422 119.070 0.029 0.000 3.233 115 H HA 0.288 4.853 4.556 0.014 0.000 0.263 115 H C 0.370 175.640 175.328 -0.097 0.000 1.168 115 H CA 0.004 56.024 56.048 -0.047 0.000 1.159 115 H CB 1.058 30.790 29.762 -0.050 0.000 1.593 115 H HN 0.174 nan 8.280 nan 0.000 0.580 116 K N 0.291 120.682 120.400 -0.015 0.000 2.895 116 K HA 0.262 4.591 4.320 0.015 0.000 0.200 116 K C -0.844 175.687 176.600 -0.114 0.000 1.133 116 K CA 0.059 56.308 56.287 -0.063 0.000 1.060 116 K CB 1.138 33.598 32.500 -0.066 0.000 0.735 116 K HN 0.011 nan 8.250 nan 0.000 0.451 117 C N 2.228 121.443 119.300 -0.141 0.000 3.296 117 C HA 0.206 4.675 4.460 0.015 0.000 0.317 117 C C -0.557 174.310 174.990 -0.205 0.000 1.040 117 C CA -0.637 58.278 59.018 -0.172 0.000 1.352 117 C CB -0.326 27.319 27.740 -0.158 0.000 1.797 117 C HN 0.463 nan 8.230 nan 0.000 0.552 118 E N 2.686 122.800 120.200 -0.142 0.000 2.408 118 E HA 0.198 4.557 4.350 0.015 0.000 0.259 118 E C -0.731 175.905 176.600 0.061 0.000 1.110 118 E CA 0.105 56.431 56.400 -0.123 0.000 0.929 118 E CB 0.914 30.581 29.700 -0.053 0.000 0.971 118 E HN 0.655 nan 8.360 nan 0.000 0.438 119 F N 1.484 121.407 119.950 -0.046 0.000 2.332 119 F HA 0.221 4.755 4.527 0.012 0.000 0.368 119 F C 0.517 176.298 175.800 -0.032 0.000 1.110 119 F CA -0.704 57.271 58.000 -0.041 0.000 1.087 119 F CB 1.450 40.430 39.000 -0.033 0.000 1.235 119 F HN 0.363 nan 8.300 nan 0.000 0.470 120 T N -1.505 113.139 114.554 0.150 0.000 2.906 120 T HA 0.161 4.520 4.350 0.015 0.000 0.295 120 T C 0.263 174.985 174.700 0.037 0.000 1.061 120 T CA -0.829 61.315 62.100 0.072 0.000 1.000 120 T CB 1.905 70.799 68.868 0.044 0.000 1.103 120 T HN 0.390 nan 8.240 nan 0.000 0.486 121 D N 0.400 120.814 120.400 0.023 0.000 2.411 121 D HA -0.075 4.574 4.640 0.015 0.000 0.226 121 D C 0.972 177.275 176.300 0.005 0.000 0.988 121 D CA 0.885 54.890 54.000 0.008 0.000 0.938 121 D CB 0.032 40.836 40.800 0.007 0.000 0.883 121 D HN 0.574 nan 8.370 nan 0.000 0.525 122 D N -0.698 119.709 120.400 0.010 0.000 2.183 122 D HA -0.023 4.627 4.640 0.015 0.000 0.205 122 D C 0.691 176.995 176.300 0.007 0.000 0.962 122 D CA 0.463 54.469 54.000 0.010 0.000 0.849 122 D CB 0.006 40.815 40.800 0.014 0.000 0.978 122 D HN 0.314 nan 8.370 nan 0.000 0.488 123 M N 1.217 120.818 119.600 0.003 0.000 2.693 123 M HA 0.139 4.628 4.480 0.015 0.000 0.224 123 M C 0.611 176.891 176.300 -0.034 0.000 1.149 123 M CA -0.385 54.910 55.300 -0.008 0.000 0.622 123 M CB 1.369 33.966 32.600 -0.005 0.000 1.443 123 M HN 0.044 nan 8.290 nan 0.000 0.431 124 C N -1.765 117.508 119.300 -0.045 0.000 2.400 124 C HA -0.115 4.354 4.460 0.015 0.000 0.291 124 C C 1.811 176.732 174.990 -0.115 0.000 1.372 124 C CA 0.691 59.656 59.018 -0.088 0.000 1.800 124 C CB -0.967 26.733 27.740 -0.066 0.000 1.869 124 C HN 0.694 nan 8.230 nan 0.000 0.533 125 E N 1.290 121.446 120.200 -0.072 0.000 2.130 125 E HA -0.175 4.184 4.350 0.015 0.000 0.196 125 E C 2.143 178.685 176.600 -0.097 0.000 0.998 125 E CA 1.326 57.687 56.400 -0.066 0.000 0.806 125 E CB -0.189 29.494 29.700 -0.027 0.000 0.738 125 E HN 0.635 nan 8.360 nan 0.000 0.459 126 I N 0.857 121.366 120.570 -0.102 0.000 2.179 126 I HA -0.236 3.943 4.170 0.015 0.000 0.242 126 I C 2.552 178.474 176.117 -0.324 0.000 1.088 126 I CA 1.277 62.515 61.300 -0.104 0.000 1.357 126 I CB -1.022 36.991 38.000 0.021 0.000 1.051 126 I HN 0.080 nan 8.210 nan 0.000 0.409 127 R N 0.634 120.750 120.500 -0.640 0.000 2.096 127 R HA -0.179 4.170 4.340 0.015 0.000 0.235 127 R C 2.306 178.290 176.300 -0.525 0.000 1.127 127 R CA 1.310 56.730 56.100 -1.134 0.000 0.968 127 R CB -0.001 29.677 30.300 -1.036 0.000 0.861 127 R HN 0.450 nan 8.270 nan 0.000 0.440 128 Q N -0.365 119.253 119.800 -0.303 0.000 2.050 128 Q HA -0.185 4.164 4.340 0.015 0.000 0.202 128 Q C 2.223 178.147 176.000 -0.126 0.000 0.980 128 Q CA 1.354 57.053 55.803 -0.175 0.000 0.840 128 Q CB 0.020 28.688 28.738 -0.117 0.000 0.898 128 Q HN 0.354 nan 8.270 nan 0.000 0.424 129 Q N 0.372 120.108 119.800 -0.108 0.000 2.112 129 Q HA -0.212 4.137 4.340 0.015 0.000 0.206 129 Q C 2.072 178.054 176.000 -0.030 0.000 0.987 129 Q CA 1.391 57.166 55.803 -0.047 0.000 0.858 129 Q CB -0.291 28.433 28.738 -0.024 0.000 0.905 129 Q HN 0.168 nan 8.270 nan 0.000 0.420 130 R N 0.910 121.372 120.500 -0.063 0.000 2.062 130 R HA -0.104 4.245 4.340 0.015 0.000 0.231 130 R C 2.322 178.610 176.300 -0.019 0.000 1.136 130 R CA 1.617 57.719 56.100 0.003 0.000 0.948 130 R CB -0.246 30.095 30.300 0.068 0.000 0.845 130 R HN 0.305 nan 8.270 nan 0.000 0.430 131 Q N -0.455 119.297 119.800 -0.081 0.000 2.029 131 Q HA -0.232 4.117 4.340 0.015 0.000 0.209 131 Q C 2.101 178.067 176.000 -0.058 0.000 0.999 131 Q CA 2.587 58.345 55.803 -0.075 0.000 0.857 131 Q CB -0.300 28.379 28.738 -0.098 0.000 0.926 131 Q HN 0.526 nan 8.270 nan 0.000 0.415 132 S N 0.351 116.024 115.700 -0.045 0.000 2.368 132 S HA -0.112 4.367 4.470 0.015 0.000 0.224 132 S C 2.188 176.783 174.600 -0.008 0.000 1.029 132 S CA 0.899 59.084 58.200 -0.025 0.000 0.988 132 S CB -0.447 62.744 63.200 -0.016 0.000 0.838 132 S HN 0.414 nan 8.310 nan 0.000 0.462 133 A N 1.582 124.412 122.820 0.015 0.000 1.892 133 A HA -0.025 4.304 4.320 0.015 0.000 0.218 133 A C 2.453 180.039 177.584 0.002 0.000 1.188 133 A CA 2.030 54.100 52.037 0.054 0.000 0.631 133 A CB -1.245 17.822 19.000 0.112 0.000 0.822 133 A HN 0.496 nan 8.150 nan 0.000 0.447 134 V N -0.141 119.747 119.914 -0.043 0.000 2.379 134 V HA -0.197 3.932 4.120 0.015 0.000 0.245 134 V C 2.532 178.507 176.094 -0.198 0.000 1.044 134 V CA 1.726 63.917 62.300 -0.181 0.000 1.036 134 V CB -0.705 30.981 31.823 -0.228 0.000 0.664 134 V HN 0.559 nan 8.190 nan 0.000 0.453 135 L N -0.216 120.941 121.223 -0.109 0.000 2.083 135 L HA -0.215 4.134 4.340 0.015 0.000 0.209 135 L C 2.200 179.069 176.870 -0.002 0.000 1.083 135 L CA 1.750 56.566 54.840 -0.040 0.000 0.752 135 L CB -0.673 41.370 42.059 -0.026 0.000 0.899 135 L HN 0.354 nan 8.230 nan 0.000 0.433 136 D N -0.632 119.752 120.400 -0.026 0.000 2.095 136 D HA -0.256 4.393 4.640 0.015 0.000 0.192 136 D C 2.266 178.539 176.300 -0.046 0.000 0.990 136 D CA 1.733 55.717 54.000 -0.028 0.000 0.836 136 D CB -0.308 40.480 40.800 -0.019 0.000 0.979 136 D HN 0.350 nan 8.370 nan 0.000 0.447 137 C N 0.337 119.599 119.300 -0.063 0.000 2.392 137 C HA -0.256 4.213 4.460 0.015 0.000 0.276 137 C C 2.624 177.594 174.990 -0.033 0.000 1.212 137 C CA 1.852 60.839 59.018 -0.051 0.000 1.791 137 C CB -1.377 26.356 27.740 -0.013 0.000 2.063 137 C HN 0.467 nan 8.230 nan 0.000 0.481 138 H N 1.106 120.071 119.070 -0.175 0.000 2.321 138 H HA 0.004 4.569 4.556 0.015 0.000 0.300 138 H C 2.316 177.597 175.328 -0.077 0.000 1.087 138 H CA 3.438 59.395 56.048 -0.151 0.000 1.319 138 H CB -0.380 29.265 29.762 -0.196 0.000 1.379 138 H HN 0.497 nan 8.280 nan 0.000 0.501 139 K N 0.467 120.743 120.400 -0.206 0.000 2.001 139 K HA -0.078 4.251 4.320 0.015 0.000 0.214 139 K C 2.741 179.233 176.600 -0.180 0.000 1.050 139 K CA 1.609 57.758 56.287 -0.230 0.000 0.934 139 K CB -1.873 30.567 32.500 -0.100 0.000 0.718 139 K HN 0.613 nan 8.250 nan 0.000 0.443 140 G N 1.129 109.864 108.800 -0.107 0.000 2.574 140 G HA2 -0.290 3.679 3.960 0.015 0.000 0.220 140 G HA3 -0.290 3.679 3.960 0.015 0.000 0.220 140 G C 1.838 176.692 174.900 -0.076 0.000 1.173 140 G CA 1.418 46.473 45.100 -0.075 0.000 0.772 140 G HN 0.571 nan 8.290 nan 0.000 0.585 141 I N 0.503 121.028 120.570 -0.075 0.000 2.179 141 I HA -0.182 3.997 4.170 0.015 0.000 0.242 141 I C 3.030 179.101 176.117 -0.077 0.000 1.088 141 I CA 1.638 62.913 61.300 -0.042 0.000 1.357 141 I CB -0.737 37.282 38.000 0.031 0.000 1.051 141 I HN 0.128 nan 8.210 nan 0.000 0.409 142 T N 1.655 116.105 114.554 -0.173 0.000 2.720 142 T HA -0.170 4.189 4.350 0.015 0.000 0.268 142 T C 1.951 176.593 174.700 -0.096 0.000 1.037 142 T CA 1.387 63.391 62.100 -0.159 0.000 1.144 142 T CB -0.426 68.278 68.868 -0.274 0.000 0.864 142 T HN 0.228 nan 8.240 nan 0.000 0.444 143 L N 0.798 121.964 121.223 -0.095 0.000 2.012 143 L HA -0.169 4.180 4.340 0.015 0.000 0.210 143 L C 3.061 179.905 176.870 -0.043 0.000 1.073 143 L CA 1.488 56.292 54.840 -0.061 0.000 0.748 143 L CB -0.766 41.260 42.059 -0.056 0.000 0.891 143 L HN 0.243 nan 8.230 nan 0.000 0.431 144 A N 0.153 122.949 122.820 -0.040 0.000 1.877 144 A HA -0.172 4.157 4.320 0.015 0.000 0.216 144 A C 2.269 179.841 177.584 -0.021 0.000 1.186 144 A CA 1.567 53.587 52.037 -0.028 0.000 0.620 144 A CB -0.797 18.189 19.000 -0.024 0.000 0.822 144 A HN 0.370 nan 8.150 nan 0.000 0.443 145 L N -0.784 120.427 121.223 -0.020 0.000 2.042 145 L HA -0.240 4.109 4.340 0.015 0.000 0.210 145 L C 3.124 179.986 176.870 -0.013 0.000 1.076 145 L CA 1.157 55.990 54.840 -0.011 0.000 0.749 145 L CB -0.783 41.272 42.059 -0.007 0.000 0.893 145 L HN 0.458 nan 8.230 nan 0.000 0.432 146 A N 0.611 123.418 122.820 -0.020 0.000 1.892 146 A HA -0.239 4.090 4.320 0.015 0.000 0.218 146 A C 2.086 179.662 177.584 -0.014 0.000 1.188 146 A CA 2.130 54.157 52.037 -0.018 0.000 0.631 146 A CB -0.621 18.365 19.000 -0.024 0.000 0.822 146 A HN 0.488 nan 8.150 nan 0.000 0.447 147 N N 0.431 119.121 118.700 -0.016 0.000 2.142 147 N HA -0.102 4.647 4.740 0.015 0.000 0.186 147 N C 1.897 177.401 175.510 -0.010 0.000 1.023 147 N CA 1.573 54.616 53.050 -0.013 0.000 0.852 147 N CB -0.665 37.813 38.487 -0.015 0.000 0.998 147 N HN 0.479 nan 8.380 nan 0.000 0.424 148 A N 0.949 123.764 122.820 -0.009 0.000 1.972 148 A HA -0.066 4.263 4.320 0.015 0.000 0.219 148 A C 2.510 180.091 177.584 -0.005 0.000 1.169 148 A CA 1.181 53.214 52.037 -0.006 0.000 0.635 148 A CB -0.582 18.416 19.000 -0.005 0.000 0.810 148 A HN 0.116 nan 8.150 nan 0.000 0.446 149 V N -0.341 119.570 119.914 -0.005 0.000 2.283 149 V HA -0.210 3.919 4.120 0.015 0.000 0.243 149 V C 2.436 178.528 176.094 -0.004 0.000 1.039 149 V CA 1.978 64.276 62.300 -0.004 0.000 1.016 149 V CB -0.820 31.000 31.823 -0.004 0.000 0.650 149 V HN 0.512 nan 8.190 nan 0.000 0.449 150 R N 0.047 120.543 120.500 -0.006 0.000 2.276 150 R HA -0.121 4.228 4.340 0.015 0.000 0.243 150 R C 1.778 178.076 176.300 -0.004 0.000 1.161 150 R CA 1.064 57.161 56.100 -0.005 0.000 1.007 150 R CB -0.137 30.160 30.300 -0.006 0.000 0.867 150 R HN 0.433 nan 8.270 nan 0.000 0.472 151 R N -0.691 119.806 120.500 -0.004 0.000 2.509 151 R HA 0.131 4.480 4.340 0.015 0.000 0.300 151 R C 0.444 176.743 176.300 -0.003 0.000 0.985 151 R CA 0.521 56.619 56.100 -0.004 0.000 1.092 151 R CB 1.091 31.389 30.300 -0.004 0.000 1.237 151 R HN 0.256 nan 8.270 nan 0.000 0.546 152 G N 2.411 111.209 108.800 -0.003 0.000 2.395 152 G HA2 -0.315 3.654 3.960 0.015 0.000 0.300 152 G HA3 -0.315 3.654 3.960 0.015 0.000 0.300 152 G C 0.568 175.466 174.900 -0.003 0.000 0.998 152 G CA 0.536 45.634 45.100 -0.003 0.000 1.046 152 G HN 0.427 nan 8.290 nan 0.000 0.513 153 Q N -1.538 118.260 119.800 -0.003 0.000 2.396 153 Q HA 0.388 4.737 4.340 0.015 0.000 0.209 153 Q C 0.952 176.950 176.000 -0.002 0.000 0.906 153 Q CA 0.590 56.392 55.803 -0.003 0.000 0.927 153 Q CB 0.636 29.373 28.738 -0.003 0.000 1.069 153 Q HN 0.650 nan 8.270 nan 0.000 0.523 154 L N 1.066 122.288 121.223 -0.002 0.000 2.409 154 L HA 0.474 4.823 4.340 0.015 0.000 0.262 154 L C -2.409 174.460 176.870 -0.002 0.000 0.992 154 L CA -2.522 52.317 54.840 -0.002 0.000 0.817 154 L CB 1.715 43.774 42.059 -0.000 0.000 1.350 154 L HN -0.146 nan 8.230 nan 0.000 0.411 155 P HA -0.076 nan 4.420 nan 0.000 0.268 155 P C 0.494 177.794 177.300 -0.000 0.000 1.189 155 P CA 0.285 63.385 63.100 -0.001 0.000 0.771 155 P CB 0.637 32.336 31.700 -0.001 0.000 0.822 156 G N 2.412 111.212 108.800 -0.001 0.000 2.666 156 G HA2 -0.183 3.787 3.960 0.015 0.000 0.215 156 G HA3 -0.183 3.787 3.960 0.015 0.000 0.215 156 G C 0.515 175.416 174.900 0.000 0.000 1.294 156 G CA 0.279 45.379 45.100 -0.001 0.000 0.811 156 G HN 0.566 nan 8.290 nan 0.000 0.594 157 E N 1.414 121.614 120.200 0.001 0.000 2.346 157 E HA 0.129 4.488 4.350 0.015 0.000 0.317 157 E C -0.336 176.267 176.600 0.004 0.000 1.404 157 E CA -0.252 56.149 56.400 0.002 0.000 1.534 157 E CB 0.036 29.738 29.700 0.002 0.000 1.309 157 E HN 0.124 nan 8.360 nan 0.000 0.499 158 L N 2.480 123.705 121.223 0.004 0.000 2.261 158 L HA 0.149 4.498 4.340 0.015 0.000 0.289 158 L C 0.098 176.974 176.870 0.010 0.000 1.059 158 L CA -0.182 54.662 54.840 0.007 0.000 0.816 158 L CB 0.894 42.956 42.059 0.006 0.000 1.191 158 L HN 0.082 nan 8.230 nan 0.000 0.431 159 D N 4.463 124.872 120.400 0.014 0.000 2.376 159 D HA 0.028 4.677 4.640 0.015 0.000 0.278 159 D C 1.058 177.373 176.300 0.026 0.000 1.384 159 D CA 0.552 54.563 54.000 0.019 0.000 1.033 159 D CB 1.168 41.981 40.800 0.023 0.000 1.102 159 D HN 0.685 nan 8.370 nan 0.000 0.530 160 A N 4.363 127.195 122.820 0.019 0.000 1.851 160 A HA -0.239 4.090 4.320 0.015 0.000 0.216 160 A C 2.018 179.627 177.584 0.042 0.000 1.195 160 A CA 1.712 53.759 52.037 0.017 0.000 0.622 160 A CB -0.569 18.428 19.000 -0.006 0.000 0.831 160 A HN 0.584 nan 8.150 nan 0.000 0.444 161 E N -0.319 119.914 120.200 0.056 0.000 2.065 161 E HA -0.222 4.137 4.350 0.015 0.000 0.201 161 E C 2.275 178.970 176.600 0.158 0.000 1.016 161 E CA 1.899 58.380 56.400 0.134 0.000 0.818 161 E CB -0.180 29.589 29.700 0.116 0.000 0.749 161 E HN 0.544 nan 8.360 nan 0.000 0.453 162 R N -0.754 119.800 120.500 0.091 0.000 2.092 162 R HA -0.024 4.325 4.340 0.015 0.000 0.231 162 R C 2.269 178.618 176.300 0.083 0.000 1.119 162 R CA 0.994 57.139 56.100 0.075 0.000 0.970 162 R CB -0.248 30.081 30.300 0.049 0.000 0.864 162 R HN 0.209 nan 8.270 nan 0.000 0.440 163 A N 1.127 123.993 122.820 0.075 0.000 1.929 163 A HA -0.025 4.304 4.320 0.015 0.000 0.216 163 A C 2.352 179.999 177.584 0.106 0.000 1.176 163 A CA 1.372 53.453 52.037 0.073 0.000 0.628 163 A CB -0.441 18.588 19.000 0.048 0.000 0.816 163 A HN 0.356 nan 8.150 nan 0.000 0.444 164 A N -0.328 122.568 122.820 0.126 0.000 1.883 164 A HA -0.086 4.243 4.320 0.015 0.000 0.217 164 A C 2.225 179.953 177.584 0.241 0.000 1.186 164 A CA 2.029 54.171 52.037 0.175 0.000 0.624 164 A CB -1.034 18.070 19.000 0.173 0.000 0.822 164 A HN 0.419 nan 8.150 nan 0.000 0.444 165 V N -0.301 119.738 119.914 0.208 0.000 2.358 165 V HA -0.215 3.914 4.120 0.015 0.000 0.246 165 V C 3.034 179.244 176.094 0.194 0.000 1.047 165 V CA 1.879 64.272 62.300 0.155 0.000 1.035 165 V CB -1.217 30.636 31.823 0.049 0.000 0.658 165 V HN 0.635 nan 8.190 nan 0.000 0.452 166 A N -0.778 122.135 122.820 0.155 0.000 1.902 166 A HA -0.213 4.116 4.320 0.015 0.000 0.217 166 A C 2.243 179.942 177.584 0.193 0.000 1.181 166 A CA 1.927 54.051 52.037 0.146 0.000 0.623 166 A CB -0.498 18.558 19.000 0.094 0.000 0.818 166 A HN 0.369 nan 8.150 nan 0.000 0.443 167 M N -1.453 118.262 119.600 0.193 0.000 2.084 167 M HA -0.116 4.373 4.480 0.015 0.000 0.259 167 M C 2.116 178.576 176.300 0.266 0.000 1.072 167 M CA 1.678 57.112 55.300 0.223 0.000 1.107 167 M CB -1.320 31.389 32.600 0.182 0.000 1.299 167 M HN 0.535 nan 8.290 nan 0.000 0.413 168 F N 0.750 120.775 119.950 0.125 0.000 2.095 168 F HA -0.236 4.300 4.527 0.014 0.000 0.298 168 F C 2.216 178.079 175.800 0.104 0.000 1.104 168 F CA 2.171 60.229 58.000 0.097 0.000 1.232 168 F CB -0.522 38.528 39.000 0.083 0.000 0.987 168 F HN 0.216 nan 8.300 nan 0.000 0.475 169 A N -0.145 122.859 122.820 0.306 0.000 1.873 169 A HA -0.308 4.021 4.320 0.015 0.000 0.218 169 A C 2.117 179.759 177.584 0.096 0.000 1.193 169 A CA 1.988 54.139 52.037 0.191 0.000 0.629 169 A CB -1.848 17.277 19.000 0.208 0.000 0.826 169 A HN 0.657 nan 8.150 nan 0.000 0.447 170 Y N 0.827 121.155 120.300 0.046 0.000 2.070 170 Y HA -0.234 4.326 4.550 0.015 0.000 0.280 170 Y C 2.399 178.313 175.900 0.023 0.000 1.148 170 Y CA 2.164 60.292 58.100 0.047 0.000 1.125 170 Y CB -0.715 37.793 38.460 0.081 0.000 0.975 170 Y HN 0.062 nan 8.280 nan 0.000 0.492 171 V N 0.767 120.625 119.914 -0.093 0.000 2.255 171 V HA -0.343 3.786 4.120 0.015 0.000 0.247 171 V C 2.165 178.104 176.094 -0.258 0.000 1.051 171 V CA 2.342 64.542 62.300 -0.167 0.000 1.018 171 V CB -1.025 30.727 31.823 -0.117 0.000 0.641 171 V HN 0.493 nan 8.190 nan 0.000 0.445 172 D N 0.462 120.640 120.400 -0.369 0.000 2.106 172 D HA -0.160 4.489 4.640 0.015 0.000 0.191 172 D C 2.151 178.348 176.300 -0.172 0.000 0.997 172 D CA 1.788 55.583 54.000 -0.342 0.000 0.834 172 D CB -0.533 39.945 40.800 -0.536 0.000 0.956 172 D HN 0.369 nan 8.370 nan 0.000 0.448 173 G N -0.289 108.424 108.800 -0.144 0.000 2.443 173 G HA2 -0.195 3.774 3.960 0.015 0.000 0.219 173 G HA3 -0.195 3.774 3.960 0.015 0.000 0.219 173 G C 1.500 176.297 174.900 -0.171 0.000 1.131 173 G CA 0.671 45.711 45.100 -0.102 0.000 0.775 173 G HN 0.314 nan 8.290 nan 0.000 0.547 174 L N 0.691 121.741 121.223 -0.288 0.000 2.056 174 L HA 0.162 4.511 4.340 0.015 0.000 0.207 174 L C 2.687 179.425 176.870 -0.220 0.000 1.078 174 L CA 1.147 55.767 54.840 -0.366 0.000 0.749 174 L CB -0.370 41.326 42.059 -0.604 0.000 0.901 174 L HN 0.232 nan 8.230 nan 0.000 0.433 175 I N -0.874 119.611 120.570 -0.141 0.000 2.142 175 I HA -0.335 3.844 4.170 0.015 0.000 0.240 175 I C 2.686 178.715 176.117 -0.148 0.000 1.078 175 I CA 1.449 62.693 61.300 -0.094 0.000 1.343 175 I CB -0.350 37.553 38.000 -0.162 0.000 1.046 175 I HN 0.254 nan 8.210 nan 0.000 0.405 176 R N 0.539 120.871 120.500 -0.279 0.000 2.127 176 R HA -0.171 4.178 4.340 0.015 0.000 0.238 176 R C 2.548 178.825 176.300 -0.038 0.000 1.134 176 R CA 1.189 57.139 56.100 -0.249 0.000 0.975 176 R CB -0.103 30.106 30.300 -0.152 0.000 0.865 176 R HN 0.169 nan 8.270 nan 0.000 0.447 177 R N -0.478 119.987 120.500 -0.059 0.000 2.075 177 R HA -0.166 4.183 4.340 0.015 0.000 0.232 177 R C 1.776 178.055 176.300 -0.036 0.000 1.126 177 R CA 1.509 57.576 56.100 -0.055 0.000 0.963 177 R CB -0.575 29.659 30.300 -0.109 0.000 0.858 177 R HN 0.378 nan 8.270 nan 0.000 0.435 178 W N 1.209 122.390 121.300 -0.199 0.000 2.388 178 W HA -0.109 4.560 4.660 0.015 0.000 0.294 178 W C 1.758 178.221 176.519 -0.093 0.000 1.212 178 W CA 1.093 58.335 57.345 -0.172 0.000 1.271 178 W CB -0.327 29.009 29.460 -0.206 0.000 1.126 178 W HN -0.005 nan 8.180 nan 0.000 0.535 179 L N 0.091 121.348 121.223 0.057 0.000 2.083 179 L HA -0.217 4.132 4.340 0.015 0.000 0.209 179 L C 2.399 179.199 176.870 -0.118 0.000 1.083 179 L CA 1.193 56.012 54.840 -0.036 0.000 0.752 179 L CB -0.990 41.129 42.059 0.100 0.000 0.899 179 L HN 0.120 nan 8.230 nan 0.000 0.433 180 L N -0.862 120.318 121.223 -0.071 0.000 2.162 180 L HA 0.051 4.401 4.340 0.015 0.000 0.205 180 L C 0.636 177.385 176.870 -0.201 0.000 1.086 180 L CA 1.531 56.280 54.840 -0.152 0.000 0.778 180 L CB 0.321 42.308 42.059 -0.120 0.000 0.928 180 L HN 0.060 nan 8.230 nan 0.000 0.446 181 L N 0.856 121.945 121.223 -0.224 0.000 2.470 181 L HA 0.303 4.652 4.340 0.015 0.000 0.256 181 L C -1.728 174.942 176.870 -0.334 0.000 1.357 181 L CA -1.017 53.685 54.840 -0.230 0.000 0.902 181 L CB 1.345 43.320 42.059 -0.140 0.000 1.121 181 L HN -0.082 nan 8.230 nan 0.000 0.507 182 P HA -0.145 nan 4.420 nan 0.000 0.217 182 P C 0.401 177.523 177.300 -0.297 0.000 1.150 182 P CA 1.182 63.752 63.100 -0.883 0.000 0.832 182 P CB 0.373 31.406 31.700 -1.111 0.000 0.787 183 D N -0.574 119.718 120.400 -0.179 0.000 2.324 183 D HA 0.046 4.695 4.640 0.015 0.000 0.235 183 D C 0.592 176.886 176.300 -0.010 0.000 1.095 183 D CA 0.551 54.520 54.000 -0.051 0.000 0.871 183 D CB -0.044 40.726 40.800 -0.050 0.000 0.906 183 D HN 0.174 nan 8.370 nan 0.000 0.522 184 S N -0.294 115.393 115.700 -0.022 0.000 2.749 184 S HA 0.194 4.673 4.470 0.015 0.000 0.246 184 S C 0.192 174.827 174.600 0.058 0.000 1.023 184 S CA -0.313 57.896 58.200 0.015 0.000 1.012 184 S CB 1.591 64.781 63.200 -0.016 0.000 0.942 184 S HN -0.064 nan 8.310 nan 0.000 0.531 185 V N 2.393 122.367 119.914 0.100 0.000 2.818 185 V HA 0.185 4.314 4.120 0.015 0.000 0.256 185 V C -0.895 175.329 176.094 0.218 0.000 0.925 185 V CA -0.807 61.567 62.300 0.123 0.000 0.908 185 V CB 1.406 33.212 31.823 -0.028 0.000 1.052 185 V HN 0.227 nan 8.190 nan 0.000 0.498 186 D N 3.184 123.734 120.400 0.251 0.000 2.669 186 D HA -0.028 4.621 4.640 0.015 0.000 0.229 186 D C 1.163 177.586 176.300 0.205 0.000 1.092 186 D CA 0.095 54.226 54.000 0.219 0.000 1.175 186 D CB 0.623 41.531 40.800 0.179 0.000 1.133 186 D HN 0.401 nan 8.370 nan 0.000 0.471 187 L N 3.246 124.503 121.223 0.057 0.000 2.012 187 L HA -0.153 4.196 4.340 0.015 0.000 0.210 187 L C 1.935 178.743 176.870 -0.102 0.000 1.073 187 L CA 1.420 56.135 54.840 -0.209 0.000 0.748 187 L CB -0.797 40.858 42.059 -0.674 0.000 0.891 187 L HN 0.364 nan 8.230 nan 0.000 0.431 188 L N -0.316 120.870 121.223 -0.061 0.000 1.937 188 L HA -0.017 4.332 4.340 0.015 0.000 0.213 188 L C 2.435 179.323 176.870 0.030 0.000 1.077 188 L CA 2.298 57.125 54.840 -0.022 0.000 0.758 188 L CB -1.632 40.430 42.059 0.005 0.000 0.888 188 L HN 0.299 nan 8.230 nan 0.000 0.433 189 G N -1.225 107.607 108.800 0.053 0.000 2.505 189 G HA2 -0.272 3.697 3.960 0.015 0.000 0.220 189 G HA3 -0.272 3.697 3.960 0.015 0.000 0.220 189 G C 0.993 175.923 174.900 0.049 0.000 1.145 189 G CA 1.120 46.250 45.100 0.050 0.000 0.761 189 G HN 0.545 nan 8.290 nan 0.000 0.571 190 D N 0.530 120.981 120.400 0.086 0.000 2.491 190 D HA 0.157 4.806 4.640 0.015 0.000 0.228 190 D C 2.458 178.820 176.300 0.102 0.000 1.183 190 D CA 0.048 54.080 54.000 0.054 0.000 0.827 190 D CB 0.689 41.505 40.800 0.027 0.000 0.989 190 D HN 0.269 nan 8.370 nan 0.000 0.494 191 V N -0.839 119.132 119.914 0.095 0.000 2.324 191 V HA -0.331 3.798 4.120 0.015 0.000 0.250 191 V C 1.973 178.116 176.094 0.081 0.000 1.060 191 V CA 1.502 63.856 62.300 0.089 0.000 1.042 191 V CB -0.747 31.117 31.823 0.068 0.000 0.650 191 V HN 0.022 nan 8.190 nan 0.000 0.450 192 E N 1.210 121.432 120.200 0.035 0.000 2.033 192 E HA -0.214 4.145 4.350 0.015 0.000 0.199 192 E C 2.154 178.744 176.600 -0.017 0.000 1.011 192 E CA 1.916 58.325 56.400 0.015 0.000 0.815 192 E CB -0.525 29.169 29.700 -0.009 0.000 0.755 192 E HN 0.642 nan 8.360 nan 0.000 0.451 193 K N -0.227 120.106 120.400 -0.112 0.000 2.001 193 K HA -0.178 4.151 4.320 0.015 0.000 0.214 193 K C 2.138 178.629 176.600 -0.181 0.000 1.050 193 K CA 1.831 57.978 56.287 -0.233 0.000 0.934 193 K CB -0.444 31.786 32.500 -0.450 0.000 0.718 193 K HN 0.204 nan 8.250 nan 0.000 0.443 194 W N 0.518 121.792 121.300 -0.043 0.000 2.335 194 W HA -0.238 4.432 4.660 0.016 0.000 0.311 194 W C 2.150 178.717 176.519 0.080 0.000 1.213 194 W CA 0.480 57.802 57.345 -0.039 0.000 1.274 194 W CB -0.664 28.627 29.460 -0.283 0.000 1.148 194 W HN -0.127 nan 8.180 nan 0.000 0.498 195 V N 0.470 120.556 119.914 0.287 0.000 2.255 195 V HA -0.321 3.808 4.120 0.015 0.000 0.247 195 V C 1.827 178.042 176.094 0.203 0.000 1.051 195 V CA 2.246 64.732 62.300 0.310 0.000 1.018 195 V CB -0.902 31.074 31.823 0.255 0.000 0.641 195 V HN 0.103 nan 8.190 nan 0.000 0.445 196 D N -0.309 120.153 120.400 0.104 0.000 2.144 196 D HA -0.123 4.526 4.640 0.015 0.000 0.200 196 D C 2.286 178.585 176.300 -0.002 0.000 0.978 196 D CA 1.700 55.722 54.000 0.035 0.000 0.833 196 D CB -0.431 40.366 40.800 -0.004 0.000 0.961 196 D HN 0.400 nan 8.370 nan 0.000 0.470 197 T N 0.211 114.762 114.554 -0.004 0.000 2.635 197 T HA -0.171 4.188 4.350 0.015 0.000 0.267 197 T C 1.963 176.538 174.700 -0.208 0.000 1.040 197 T CA 1.784 63.836 62.100 -0.079 0.000 1.156 197 T CB -0.794 68.071 68.868 -0.005 0.000 0.863 197 T HN 0.283 nan 8.240 nan 0.000 0.430 198 G N 1.227 109.892 108.800 -0.226 0.000 2.459 198 G HA2 -0.180 3.789 3.960 0.015 0.000 0.217 198 G HA3 -0.180 3.789 3.960 0.015 0.000 0.217 198 G C 1.533 176.367 174.900 -0.110 0.000 1.183 198 G CA 0.761 45.656 45.100 -0.343 0.000 0.776 198 G HN 0.459 nan 8.290 nan 0.000 0.552 199 L N 0.391 121.611 121.223 -0.004 0.000 2.042 199 L HA -0.093 4.256 4.340 0.015 0.000 0.210 199 L C 2.621 179.476 176.870 -0.025 0.000 1.076 199 L CA 1.264 56.106 54.840 0.004 0.000 0.749 199 L CB -0.403 41.672 42.059 0.027 0.000 0.893 199 L HN 0.114 nan 8.230 nan 0.000 0.432 200 D N -0.292 120.082 120.400 -0.044 0.000 2.104 200 D HA -0.269 4.380 4.640 0.015 0.000 0.194 200 D C 2.136 178.404 176.300 -0.054 0.000 0.994 200 D CA 1.420 55.392 54.000 -0.048 0.000 0.830 200 D CB -0.187 40.578 40.800 -0.058 0.000 0.959 200 D HN 0.284 nan 8.370 nan 0.000 0.452 201 M N 0.270 119.819 119.600 -0.086 0.000 2.089 201 M HA -0.233 4.256 4.480 0.015 0.000 0.257 201 M C 2.072 178.348 176.300 -0.040 0.000 1.071 201 M CA 1.461 56.714 55.300 -0.079 0.000 1.096 201 M CB -0.153 32.367 32.600 -0.134 0.000 1.330 201 M HN 0.003 nan 8.290 nan 0.000 0.403 202 L N -0.260 120.946 121.223 -0.029 0.000 2.127 202 L HA -0.236 4.113 4.340 0.015 0.000 0.211 202 L C 2.688 179.555 176.870 -0.005 0.000 1.089 202 L CA 1.806 56.643 54.840 -0.005 0.000 0.757 202 L CB -0.595 41.468 42.059 0.006 0.000 0.899 202 L HN 0.508 nan 8.230 nan 0.000 0.434 203 R N -0.575 119.919 120.500 -0.011 0.000 2.191 203 R HA 0.083 4.432 4.340 0.015 0.000 0.196 203 R C 1.911 178.205 176.300 -0.011 0.000 0.991 203 R CA 0.204 56.299 56.100 -0.009 0.000 1.075 203 R CB -0.312 29.983 30.300 -0.009 0.000 1.040 203 R HN 0.218 nan 8.270 nan 0.000 0.526 204 L N 1.640 122.853 121.223 -0.017 0.000 2.509 204 L HA 0.181 4.530 4.340 0.015 0.000 0.222 204 L C 0.977 177.838 176.870 -0.015 0.000 1.123 204 L CA -0.016 54.814 54.840 -0.017 0.000 0.856 204 L CB 0.290 42.335 42.059 -0.023 0.000 0.985 204 L HN 0.105 nan 8.230 nan 0.000 0.456 205 S N 1.162 116.853 115.700 -0.015 0.000 2.439 205 S HA 0.225 4.704 4.470 0.015 0.000 0.282 205 S C -1.213 173.385 174.600 -0.004 0.000 1.170 205 S CA -1.512 56.682 58.200 -0.010 0.000 1.054 205 S CB 0.875 64.068 63.200 -0.011 0.000 0.956 205 S HN -0.025 nan 8.310 nan 0.000 0.490 206 P HA -0.007 nan 4.420 nan 0.000 0.219 206 P C 1.275 178.578 177.300 0.004 0.000 1.150 206 P CA 0.954 64.054 63.100 0.001 0.000 0.814 206 P CB -0.059 31.641 31.700 0.000 0.000 0.787 207 A N 0.268 123.091 122.820 0.005 0.000 2.024 207 A HA -0.112 4.217 4.320 0.015 0.000 0.220 207 A C 2.249 179.841 177.584 0.012 0.000 1.164 207 A CA 1.180 53.223 52.037 0.009 0.000 0.643 207 A CB -1.560 17.447 19.000 0.011 0.000 0.806 207 A HN 0.175 nan 8.150 nan 0.000 0.451 208 L N -1.159 120.071 121.223 0.012 0.000 2.554 208 L HA 0.036 4.385 4.340 0.015 0.000 0.226 208 L C 0.769 177.647 176.870 0.013 0.000 1.137 208 L CA 0.143 54.992 54.840 0.016 0.000 0.863 208 L CB -0.099 41.969 42.059 0.016 0.000 0.985 208 L HN 0.218 nan 8.230 nan 0.000 0.451 209 R N 1.298 121.804 120.500 0.009 0.000 3.235 209 R HA 0.209 4.558 4.340 0.015 0.000 0.232 209 R C -0.144 176.161 176.300 0.008 0.000 1.475 209 R CA -0.256 55.848 56.100 0.008 0.000 1.405 209 R CB 0.092 30.395 30.300 0.004 0.000 1.266 209 R HN 0.085 nan 8.270 nan 0.000 0.650 210 K N 0.000 120.406 120.400 0.010 0.000 2.780 210 K HA 0.000 4.329 4.320 0.015 0.000 0.191 210 K CA 0.000 56.293 56.287 0.010 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