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 2gn0_1_D DATA FIRST_RESID 6 DATA SEQUENCE DLPVAIEDIL EAKKRLAGKI YKTGMPRSNY FSERCKGEIF LKFENMQRTG DATA SEQUENCE SFXIRGAFNK LSSLTEAEKR KGVVACSAGN HAQGVSLSCA MLGIDGKVVM DATA SEQUENCE PKGAPKSKVA ATCDYSAEVV LHGDNFNDTI AKVSEIVETE GRIFIPPYDD DATA SEQUENCE PKVIAGQGTI GLEIMEDLYD VDNVIVPIGG GGLIAGIAIA IKSINPTIKV DATA SEQUENCE IGVQAENVHG MAASYYTGEI TTHRTTGTLA DGCDVSRPGN LTYEIVRELV DATA SEQUENCE DDIVLVSEDE IRNSMIALIQ RNKVITEGAG ALACAALLSG KLDSHIQNRK DATA SEQUENCE TVSIISGGNI DLSRVSQITG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.297 176.300 -0.006 0.000 2.045 6 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 6 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 7 L N 0.255 121.473 121.223 -0.008 0.000 2.453 7 L HA 0.493 4.833 4.340 0.000 0.000 0.261 7 L C -0.563 176.308 176.870 0.000 0.000 1.179 7 L CA -1.442 53.393 54.840 -0.008 0.000 0.813 7 L CB 1.095 43.146 42.059 -0.014 0.000 1.110 7 L HN 0.311 nan 8.230 nan 0.000 0.466 8 P HA 0.008 nan 4.420 nan 0.000 0.237 8 P C -0.181 177.128 177.300 0.015 0.000 1.178 8 P CA 0.652 63.761 63.100 0.014 0.000 0.766 8 P CB 0.334 32.048 31.700 0.023 0.000 0.876 9 V N -0.418 119.502 119.914 0.011 0.000 2.841 9 V HA 0.717 4.837 4.120 0.000 0.000 0.310 9 V C -0.242 175.855 176.094 0.005 0.000 1.090 9 V CA -0.941 61.366 62.300 0.012 0.000 0.930 9 V CB 1.968 33.801 31.823 0.017 0.000 1.014 9 V HN 0.127 nan 8.190 nan 0.000 0.425 10 A N 2.337 125.161 122.820 0.006 0.000 2.435 10 A HA 0.796 5.116 4.320 0.000 0.000 0.296 10 A C 0.539 178.125 177.584 0.003 0.000 1.147 10 A CA -0.508 51.530 52.037 0.002 0.000 0.775 10 A CB 1.123 20.124 19.000 0.002 0.000 1.340 10 A HN 0.841 nan 8.150 nan 0.000 0.427 11 I N 0.165 120.735 120.570 0.000 0.000 2.248 11 I HA -0.213 3.957 4.170 0.000 0.000 0.248 11 I C 1.862 177.981 176.117 0.003 0.000 1.107 11 I CA 2.152 63.452 61.300 0.000 0.000 1.373 11 I CB -0.334 37.664 38.000 -0.002 0.000 1.055 11 I HN 0.826 nan 8.210 nan 0.000 0.418 12 E N 0.716 120.918 120.200 0.004 0.000 2.085 12 E HA -0.233 4.117 4.350 0.000 0.000 0.194 12 E C 1.945 178.550 176.600 0.009 0.000 0.994 12 E CA 1.724 58.127 56.400 0.006 0.000 0.801 12 E CB -0.390 29.313 29.700 0.005 0.000 0.743 12 E HN 0.566 nan 8.360 nan 0.000 0.453 13 D N 0.034 120.440 120.400 0.010 0.000 2.144 13 D HA -0.139 4.501 4.640 0.000 0.000 0.199 13 D C 2.002 178.313 176.300 0.019 0.000 0.984 13 D CA 0.950 54.959 54.000 0.015 0.000 0.834 13 D CB -0.106 40.703 40.800 0.016 0.000 0.955 13 D HN 0.258 nan 8.370 nan 0.000 0.465 14 I N 0.720 121.299 120.570 0.016 0.000 2.353 14 I HA -0.191 3.979 4.170 0.000 0.000 0.248 14 I C 2.456 178.584 176.117 0.019 0.000 1.119 14 I CA 0.487 61.798 61.300 0.018 0.000 1.417 14 I CB -0.124 37.883 38.000 0.010 0.000 1.078 14 I HN -0.059 nan 8.210 nan 0.000 0.421 15 L N 0.378 121.610 121.223 0.014 0.000 2.083 15 L HA -0.191 4.149 4.340 0.000 0.000 0.209 15 L C 2.489 179.371 176.870 0.020 0.000 1.083 15 L CA 1.428 56.277 54.840 0.014 0.000 0.752 15 L CB -0.605 41.460 42.059 0.010 0.000 0.899 15 L HN 0.253 nan 8.230 nan 0.000 0.433 16 E N 0.269 120.481 120.200 0.020 0.000 2.077 16 E HA -0.237 4.113 4.350 0.000 0.000 0.193 16 E C 2.324 178.945 176.600 0.036 0.000 0.989 16 E CA 1.218 57.632 56.400 0.024 0.000 0.800 16 E CB -0.172 29.540 29.700 0.020 0.000 0.746 16 E HN 0.508 nan 8.360 nan 0.000 0.452 17 A N 1.692 124.536 122.820 0.040 0.000 1.902 17 A HA -0.247 4.073 4.320 0.000 0.000 0.217 17 A C 2.051 179.672 177.584 0.061 0.000 1.181 17 A CA 1.682 53.753 52.037 0.058 0.000 0.623 17 A CB -0.420 18.613 19.000 0.056 0.000 0.818 17 A HN 0.084 nan 8.150 nan 0.000 0.443 18 K N 0.525 120.951 120.400 0.043 0.000 2.044 18 K HA -0.274 4.046 4.320 0.000 0.000 0.210 18 K C 2.095 178.720 176.600 0.040 0.000 1.049 18 K CA 2.155 58.463 56.287 0.036 0.000 0.927 18 K CB -0.219 32.296 32.500 0.024 0.000 0.713 18 K HN 0.666 nan 8.250 nan 0.000 0.443 19 K N -0.056 120.369 120.400 0.041 0.000 2.103 19 K HA -0.108 4.212 4.320 0.000 0.000 0.204 19 K C 2.077 178.716 176.600 0.065 0.000 1.052 19 K CA 0.996 57.309 56.287 0.043 0.000 0.945 19 K CB -0.201 32.319 32.500 0.033 0.000 0.722 19 K HN 0.047 nan 8.250 nan 0.000 0.443 20 R N 0.314 120.865 120.500 0.085 0.000 2.096 20 R HA -0.037 4.303 4.340 0.000 0.000 0.235 20 R C 1.890 178.322 176.300 0.220 0.000 1.127 20 R CA 1.158 57.343 56.100 0.141 0.000 0.968 20 R CB -0.330 30.050 30.300 0.134 0.000 0.861 20 R HN 0.156 nan 8.270 nan 0.000 0.440 21 L N 0.508 121.818 121.223 0.144 0.000 2.446 21 L HA 0.153 4.493 4.340 0.000 0.000 0.219 21 L C 0.763 177.617 176.870 -0.027 0.000 1.116 21 L CA 0.275 55.140 54.840 0.041 0.000 0.844 21 L CB -0.524 41.550 42.059 0.026 0.000 0.970 21 L HN 0.015 nan 8.230 nan 0.000 0.457 22 A N 0.032 122.864 122.820 0.021 0.000 2.561 22 A HA 0.363 4.683 4.320 0.000 0.000 0.251 22 A C 1.630 179.214 177.584 0.000 0.000 1.062 22 A CA 0.743 52.787 52.037 0.012 0.000 0.761 22 A CB -0.845 18.170 19.000 0.025 0.000 0.986 22 A HN 0.701 nan 8.150 nan 0.000 0.510 23 G N 2.280 111.077 108.800 -0.005 0.000 2.189 23 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 23 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 23 G C 0.808 175.686 174.900 -0.035 0.000 0.975 23 G CA 1.109 46.208 45.100 -0.001 0.000 0.644 23 G HN 0.819 nan 8.290 nan 0.000 0.537 24 K N -0.937 119.392 120.400 -0.119 0.000 2.424 24 K HA 0.391 4.711 4.320 0.000 0.000 0.198 24 K C 0.939 177.307 176.600 -0.387 0.000 1.190 24 K CA 0.728 56.853 56.287 -0.271 0.000 0.935 24 K CB 0.667 32.909 32.500 -0.430 0.000 1.087 24 K HN 0.633 nan 8.250 nan 0.000 0.524 25 I N -2.316 118.061 120.570 -0.322 0.000 2.797 25 I HA 0.364 4.534 4.170 0.000 0.000 0.307 25 I C -0.854 175.258 176.117 -0.009 0.000 1.033 25 I CA -1.112 60.020 61.300 -0.279 0.000 1.071 25 I CB 0.714 38.541 38.000 -0.287 0.000 1.255 25 I HN -0.194 nan 8.210 nan 0.000 0.445 26 Y N 2.140 122.393 120.300 -0.078 0.000 2.359 26 Y HA 0.336 4.887 4.550 0.000 0.000 0.334 26 Y C 0.554 176.446 175.900 -0.012 0.000 1.058 26 Y CA -0.936 57.143 58.100 -0.035 0.000 1.244 26 Y CB 0.643 39.095 38.460 -0.014 0.000 1.187 26 Y HN 0.594 nan 8.280 nan 0.000 0.510 27 K N 3.512 123.994 120.400 0.138 0.000 2.220 27 K HA 0.151 4.471 4.320 0.000 0.000 0.283 27 K C -0.072 176.571 176.600 0.071 0.000 1.098 27 K CA -0.246 56.087 56.287 0.078 0.000 0.928 27 K CB -0.019 32.505 32.500 0.039 0.000 1.214 27 K HN 0.775 nan 8.250 nan 0.000 0.442 28 T N 0.961 115.576 114.554 0.102 0.000 2.860 28 T HA 0.290 4.640 4.350 0.000 0.000 0.299 28 T C 0.845 175.600 174.700 0.091 0.000 1.045 28 T CA -0.757 61.416 62.100 0.121 0.000 1.071 28 T CB 1.275 70.248 68.868 0.174 0.000 0.985 28 T HN 0.527 nan 8.240 nan 0.000 0.537 29 G N 0.506 109.395 108.800 0.149 0.000 2.544 29 G HA2 0.436 4.396 3.960 0.000 0.000 0.242 29 G HA3 0.436 4.396 3.960 0.000 0.000 0.242 29 G C -0.266 174.598 174.900 -0.060 0.000 1.247 29 G CA -0.744 44.426 45.100 0.117 0.000 0.840 29 G HN 0.885 nan 8.290 nan 0.000 0.578 30 M N 2.895 122.433 119.600 -0.103 0.000 3.568 30 M HA 0.235 4.715 4.480 0.000 0.000 0.386 30 M C -2.509 173.763 176.300 -0.047 0.000 1.765 30 M CA -1.409 53.778 55.300 -0.188 0.000 0.568 30 M CB 1.689 34.217 32.600 -0.120 0.000 1.428 30 M HN 0.365 nan 8.290 nan 0.000 0.493 31 P HA 0.183 nan 4.420 nan 0.000 0.276 31 P C -0.998 176.315 177.300 0.022 0.000 1.252 31 P CA -0.355 62.777 63.100 0.054 0.000 0.802 31 P CB 0.683 32.425 31.700 0.070 0.000 1.035 32 R N 0.842 121.296 120.500 -0.078 0.000 2.489 32 R HA 0.185 4.525 4.340 0.000 0.000 0.287 32 R C 0.134 176.304 176.300 -0.215 0.000 1.053 32 R CA -0.039 55.752 56.100 -0.515 0.000 1.036 32 R CB 0.066 29.979 30.300 -0.644 0.000 0.966 32 R HN 0.440 nan 8.270 nan 0.000 0.432 33 S N 3.597 119.189 115.700 -0.180 0.000 2.411 33 S HA 0.118 4.588 4.470 0.000 0.000 0.294 33 S C 0.779 175.398 174.600 0.032 0.000 1.115 33 S CA -0.815 57.404 58.200 0.032 0.000 1.071 33 S CB 0.568 63.875 63.200 0.178 0.000 0.967 33 S HN 0.730 nan 8.310 nan 0.000 0.488 34 N N 3.749 122.479 118.700 0.050 0.000 2.120 34 N HA -0.158 4.583 4.740 0.000 0.000 0.188 34 N C 1.314 176.859 175.510 0.059 0.000 1.024 34 N CA 1.423 54.489 53.050 0.027 0.000 0.852 34 N CB -0.441 38.066 38.487 0.034 0.000 1.003 34 N HN 0.839 nan 8.380 nan 0.000 0.424 35 Y N 1.146 121.455 120.300 0.015 0.000 2.114 35 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 35 Y C 2.107 177.951 175.900 -0.094 0.000 1.143 35 Y CA 1.545 59.616 58.100 -0.049 0.000 1.135 35 Y CB -0.685 37.731 38.460 -0.074 0.000 0.980 35 Y HN -0.133 nan 8.280 nan 0.000 0.499 36 F N -0.165 119.760 119.950 -0.042 0.000 2.171 36 F HA -0.205 4.322 4.527 0.000 0.000 0.300 36 F C 2.645 178.344 175.800 -0.168 0.000 1.090 36 F CA 1.741 59.664 58.000 -0.130 0.000 1.293 36 F CB -0.703 38.301 39.000 0.007 0.000 1.013 36 F HN -0.022 nan 8.300 nan 0.000 0.486 37 S N -0.467 115.245 115.700 0.020 0.000 2.368 37 S HA -0.226 4.244 4.470 0.000 0.000 0.225 37 S C 2.126 176.668 174.600 -0.095 0.000 1.030 37 S CA 1.408 59.575 58.200 -0.055 0.000 0.999 37 S CB -0.380 62.762 63.200 -0.097 0.000 0.844 37 S HN 0.437 nan 8.310 nan 0.000 0.459 38 E N 1.567 121.681 120.200 -0.144 0.000 2.047 38 E HA -0.167 4.183 4.350 0.000 0.000 0.191 38 E C 2.197 178.667 176.600 -0.217 0.000 0.987 38 E CA 0.842 57.142 56.400 -0.166 0.000 0.799 38 E CB -0.189 29.408 29.700 -0.171 0.000 0.752 38 E HN 0.193 nan 8.360 nan 0.000 0.449 39 R N 0.116 120.397 120.500 -0.365 0.000 2.083 39 R HA -0.107 4.233 4.340 0.000 0.000 0.237 39 R C 2.372 178.569 176.300 -0.173 0.000 1.137 39 R CA 1.587 57.474 56.100 -0.355 0.000 0.951 39 R CB -0.891 29.059 30.300 -0.583 0.000 0.851 39 R HN 0.335 nan 8.270 nan 0.000 0.434 40 C N -0.225 119.010 119.300 -0.108 0.000 2.696 40 C HA 0.186 4.646 4.460 0.000 0.000 0.264 40 C C 0.484 175.456 174.990 -0.031 0.000 1.288 40 C CA -0.489 58.509 59.018 -0.034 0.000 1.717 40 C CB -0.357 27.400 27.740 0.029 0.000 1.893 40 C HN 0.419 nan 8.230 nan 0.000 0.577 41 K N 0.615 120.985 120.400 -0.051 0.000 3.096 41 K HA -0.113 4.207 4.320 0.000 0.000 0.266 41 K C 0.038 176.625 176.600 -0.021 0.000 1.043 41 K CA 0.889 57.153 56.287 -0.039 0.000 0.758 41 K CB -1.753 30.727 32.500 -0.034 0.000 1.260 41 K HN 0.764 nan 8.250 nan 0.000 0.481 42 G N -0.710 108.079 108.800 -0.019 0.000 2.608 42 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 42 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 42 G C -1.609 173.280 174.900 -0.018 0.000 1.425 42 G CA -1.060 44.037 45.100 -0.004 0.000 0.787 42 G HN 0.045 nan 8.290 nan 0.000 0.484 43 E N 0.357 120.556 120.200 -0.003 0.000 2.217 43 E HA 0.272 4.622 4.350 0.000 0.000 0.279 43 E C -0.231 176.335 176.600 -0.058 0.000 1.068 43 E CA -0.136 56.223 56.400 -0.069 0.000 0.882 43 E CB 1.110 30.831 29.700 0.034 0.000 1.039 43 E HN 0.143 nan 8.360 nan 0.000 0.418 44 I N 4.332 124.780 120.570 -0.203 0.000 2.378 44 I HA 0.335 4.505 4.170 0.000 0.000 0.291 44 I C -0.435 175.481 176.117 -0.335 0.000 0.992 44 I CA -0.609 60.625 61.300 -0.111 0.000 1.154 44 I CB 0.429 38.421 38.000 -0.013 0.000 1.315 44 I HN 0.366 nan 8.210 nan 0.000 0.448 45 F N 5.661 125.553 119.950 -0.097 0.000 2.508 45 F HA 0.556 5.083 4.527 0.000 0.000 0.325 45 F C 0.048 175.715 175.800 -0.221 0.000 1.090 45 F CA -0.770 57.143 58.000 -0.145 0.000 0.945 45 F CB 1.578 40.494 39.000 -0.140 0.000 1.156 45 F HN 0.108 nan 8.300 nan 0.000 0.463 46 L N 3.132 124.250 121.223 -0.176 0.000 2.280 46 L HA 0.458 4.798 4.340 0.000 0.000 0.287 46 L C -0.358 176.171 176.870 -0.567 0.000 1.023 46 L CA -1.029 53.593 54.840 -0.362 0.000 0.819 46 L CB 1.461 43.278 42.059 -0.404 0.000 1.212 46 L HN 0.417 nan 8.230 nan 0.000 0.420 47 K N 3.392 123.602 120.400 -0.317 0.000 2.267 47 K HA 0.278 4.598 4.320 0.000 0.000 0.282 47 K C -0.671 175.871 176.600 -0.097 0.000 1.078 47 K CA -0.124 56.024 56.287 -0.232 0.000 0.903 47 K CB 0.162 32.594 32.500 -0.113 0.000 1.111 47 K HN 0.178 nan 8.250 nan 0.000 0.475 48 F N 4.156 124.125 119.950 0.031 0.000 2.640 48 F HA 0.165 4.692 4.527 0.000 0.000 0.354 48 F C 1.013 176.853 175.800 0.067 0.000 1.213 48 F CA -0.303 57.722 58.000 0.042 0.000 1.314 48 F CB 0.160 39.184 39.000 0.040 0.000 1.679 48 F HN 0.623 nan 8.300 nan 0.000 0.622 49 E N 0.719 121.064 120.200 0.242 0.000 2.418 49 E HA -0.138 4.212 4.350 0.000 0.000 0.197 49 E C 1.784 178.504 176.600 0.199 0.000 1.026 49 E CA 0.380 56.912 56.400 0.219 0.000 0.862 49 E CB -0.129 29.715 29.700 0.240 0.000 0.799 49 E HN 0.554 nan 8.360 nan 0.000 0.518 50 N N 0.450 119.265 118.700 0.191 0.000 2.364 50 N HA -0.177 4.563 4.740 0.000 0.000 0.183 50 N C 1.441 177.008 175.510 0.095 0.000 1.022 50 N CA 0.936 54.060 53.050 0.124 0.000 0.883 50 N CB -0.378 38.165 38.487 0.094 0.000 0.965 50 N HN 0.260 nan 8.380 nan 0.000 0.438 51 M N -0.756 118.921 119.600 0.128 0.000 2.371 51 M HA 0.151 4.631 4.480 0.000 0.000 0.246 51 M C 0.484 176.921 176.300 0.228 0.000 1.103 51 M CA -0.390 54.986 55.300 0.126 0.000 1.010 51 M CB 0.222 32.872 32.600 0.084 0.000 1.457 51 M HN -0.034 nan 8.290 nan 0.000 0.486 52 Q N 2.098 122.018 119.800 0.200 0.000 2.474 52 Q HA 0.125 4.465 4.340 0.000 0.000 0.256 52 Q C -0.254 175.762 176.000 0.028 0.000 1.048 52 Q CA 0.569 56.472 55.803 0.167 0.000 0.922 52 Q CB 0.629 29.429 28.738 0.103 0.000 1.288 52 Q HN 0.248 nan 8.270 nan 0.000 0.484 53 R N 1.434 121.780 120.500 -0.258 0.000 2.566 53 R HA -0.036 4.304 4.340 0.000 0.000 0.273 53 R C 0.604 176.780 176.300 -0.206 0.000 0.981 53 R CA 1.188 57.077 56.100 -0.352 0.000 1.091 53 R CB -0.402 29.558 30.300 -0.566 0.000 0.924 53 R HN 1.100 nan 8.270 nan 0.000 0.411 54 T N -1.574 112.897 114.554 -0.138 0.000 6.974 54 T HA -0.232 4.118 4.350 0.000 0.000 0.287 54 T C 1.040 175.752 174.700 0.021 0.000 2.146 54 T CA 1.538 63.600 62.100 -0.062 0.000 3.451 54 T CB -1.906 66.826 68.868 -0.228 0.000 1.630 54 T HN 1.427 nan 8.240 nan 0.000 1.173 55 G N -0.325 108.487 108.800 0.019 0.000 2.157 55 G HA2 0.153 4.113 3.960 0.000 0.000 0.248 55 G HA3 0.153 4.113 3.960 0.000 0.000 0.248 55 G C 0.420 175.338 174.900 0.030 0.000 0.979 55 G CA 1.076 46.201 45.100 0.041 0.000 0.650 55 G HN 2.602 nan 8.290 nan 0.000 0.529 56 S N -0.894 114.800 115.700 -0.010 0.000 2.656 56 S HA 0.808 5.278 4.470 0.000 0.000 0.273 56 S C 0.098 174.668 174.600 -0.049 0.000 1.168 56 S CA -0.336 57.851 58.200 -0.021 0.000 0.817 56 S CB 1.406 64.521 63.200 -0.142 0.000 1.146 56 S HN 1.642 nan 8.310 nan 0.000 0.475 60 R N 2.248 122.785 120.500 0.062 0.000 2.082 60 R HA 0.018 4.358 4.340 0.000 0.000 0.234 60 R C 2.270 178.660 176.300 0.151 0.000 1.136 60 R CA 2.447 58.615 56.100 0.113 0.000 0.935 60 R CB -0.886 29.505 30.300 0.151 0.000 0.842 60 R HN 0.610 nan 8.270 nan 0.000 0.430 61 G N 0.475 109.370 108.800 0.158 0.000 2.418 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 61 G C 1.565 176.528 174.900 0.104 0.000 1.158 61 G CA 0.803 45.987 45.100 0.139 0.000 0.771 61 G HN 0.433 nan 8.290 nan 0.000 0.545 62 A N 0.293 123.170 122.820 0.095 0.000 1.877 62 A HA 0.062 4.382 4.320 0.000 0.000 0.216 62 A C 2.200 179.803 177.584 0.032 0.000 1.186 62 A CA 1.558 53.618 52.037 0.040 0.000 0.620 62 A CB -0.586 18.400 19.000 -0.023 0.000 0.822 62 A HN 0.363 nan 8.150 nan 0.000 0.443 63 F N 1.066 120.986 119.950 -0.051 0.000 2.134 63 F HA -0.190 4.337 4.527 0.000 0.000 0.299 63 F C 2.105 177.887 175.800 -0.030 0.000 1.097 63 F CA 1.960 59.929 58.000 -0.052 0.000 1.264 63 F CB -0.284 38.680 39.000 -0.059 0.000 1.001 63 F HN 0.338 nan 8.300 nan 0.000 0.479 64 N N 0.641 119.437 118.700 0.161 0.000 2.069 64 N HA -0.261 4.479 4.740 0.000 0.000 0.191 64 N C 1.908 177.401 175.510 -0.027 0.000 1.031 64 N CA 1.897 54.993 53.050 0.077 0.000 0.852 64 N CB -0.349 38.196 38.487 0.096 0.000 1.018 64 N HN 0.362 nan 8.380 nan 0.000 0.423 65 K N 0.062 120.445 120.400 -0.027 0.000 2.002 65 K HA -0.069 4.251 4.320 0.000 0.000 0.209 65 K C 2.022 178.558 176.600 -0.105 0.000 1.048 65 K CA 1.190 57.446 56.287 -0.051 0.000 0.930 65 K CB -0.228 32.249 32.500 -0.039 0.000 0.714 65 K HN 0.188 nan 8.250 nan 0.000 0.438 66 L N 0.450 121.577 121.223 -0.160 0.000 2.046 66 L HA -0.150 4.190 4.340 0.000 0.000 0.208 66 L C 2.695 179.405 176.870 -0.267 0.000 1.077 66 L CA 1.364 56.078 54.840 -0.210 0.000 0.747 66 L CB -0.481 41.430 42.059 -0.246 0.000 0.896 66 L HN 0.290 nan 8.230 nan 0.000 0.432 67 S N -0.508 114.958 115.700 -0.390 0.000 2.402 67 S HA -0.151 4.319 4.470 0.000 0.000 0.229 67 S C 2.173 176.671 174.600 -0.169 0.000 1.021 67 S CA 1.342 59.326 58.200 -0.360 0.000 0.974 67 S CB -0.188 62.724 63.200 -0.480 0.000 0.800 67 S HN 0.581 nan 8.310 nan 0.000 0.484 68 S N 0.743 116.371 115.700 -0.121 0.000 2.515 68 S HA 0.179 4.649 4.470 0.000 0.000 0.231 68 S C 0.669 175.233 174.600 -0.059 0.000 0.987 68 S CA -0.136 58.025 58.200 -0.065 0.000 0.936 68 S CB -0.701 62.475 63.200 -0.040 0.000 0.766 68 S HN 0.479 nan 8.310 nan 0.000 0.528 69 L N 3.076 124.253 121.223 -0.076 0.000 2.461 69 L HA 0.199 4.539 4.340 0.000 0.000 0.272 69 L C 1.253 178.093 176.870 -0.050 0.000 1.197 69 L CA -0.321 54.484 54.840 -0.059 0.000 0.836 69 L CB 0.189 42.208 42.059 -0.068 0.000 1.105 69 L HN 0.314 nan 8.230 nan 0.000 0.477 70 T N -1.808 112.725 114.554 -0.035 0.000 2.766 70 T HA 0.055 4.405 4.350 0.000 0.000 0.295 70 T C 1.013 175.694 174.700 -0.032 0.000 1.024 70 T CA -0.767 61.315 62.100 -0.029 0.000 1.018 70 T CB 0.994 69.850 68.868 -0.020 0.000 1.002 70 T HN 0.525 nan 8.240 nan 0.000 0.532 71 E N 0.782 120.966 120.200 -0.027 0.000 2.110 71 E HA -0.096 4.254 4.350 0.000 0.000 0.193 71 E C 2.467 179.054 176.600 -0.022 0.000 0.988 71 E CA 1.492 57.877 56.400 -0.026 0.000 0.804 71 E CB -0.991 28.697 29.700 -0.020 0.000 0.745 71 E HN 0.829 nan 8.360 nan 0.000 0.458 72 A N 1.415 124.224 122.820 -0.018 0.000 1.902 72 A HA -0.222 4.098 4.320 0.000 0.000 0.217 72 A C 2.074 179.648 177.584 -0.016 0.000 1.181 72 A CA 1.644 53.672 52.037 -0.015 0.000 0.623 72 A CB -0.465 18.528 19.000 -0.012 0.000 0.818 72 A HN 0.223 nan 8.150 nan 0.000 0.443 73 E N -0.197 119.992 120.200 -0.019 0.000 2.077 73 E HA -0.185 4.165 4.350 0.000 0.000 0.193 73 E C 2.065 178.650 176.600 -0.026 0.000 0.989 73 E CA 1.365 57.753 56.400 -0.020 0.000 0.800 73 E CB -0.144 29.543 29.700 -0.023 0.000 0.746 73 E HN 0.583 nan 8.360 nan 0.000 0.452 74 K N 0.550 120.930 120.400 -0.034 0.000 2.057 74 K HA -0.112 4.208 4.320 0.000 0.000 0.207 74 K C 2.133 178.714 176.600 -0.030 0.000 1.049 74 K CA 0.928 57.191 56.287 -0.041 0.000 0.931 74 K CB -0.094 32.376 32.500 -0.050 0.000 0.714 74 K HN 0.007 nan 8.250 nan 0.000 0.440 75 R N 1.082 121.567 120.500 -0.024 0.000 2.193 75 R HA -0.097 4.243 4.340 0.000 0.000 0.229 75 R C 1.857 178.149 176.300 -0.014 0.000 1.110 75 R CA 1.058 57.148 56.100 -0.018 0.000 0.988 75 R CB -0.045 30.247 30.300 -0.014 0.000 0.871 75 R HN 0.202 nan 8.270 nan 0.000 0.458 76 K N 0.007 120.399 120.400 -0.014 0.000 2.283 76 K HA 0.002 4.322 4.320 0.000 0.000 0.202 76 K C 0.903 177.498 176.600 -0.009 0.000 1.048 76 K CA 0.638 56.920 56.287 -0.009 0.000 0.948 76 K CB 0.028 32.524 32.500 -0.006 0.000 0.742 76 K HN 0.306 nan 8.250 nan 0.000 0.458 77 G N 0.896 109.687 108.800 -0.014 0.000 2.781 77 G HA2 -0.178 3.782 3.960 0.000 0.000 0.683 77 G HA3 -0.178 3.782 3.960 0.000 0.000 0.683 77 G C -0.461 174.431 174.900 -0.013 0.000 1.390 77 G CA -0.444 44.647 45.100 -0.015 0.000 0.850 77 G HN 0.288 nan 8.290 nan 0.000 0.557 78 V N -2.669 117.235 119.914 -0.017 0.000 3.074 78 V HA 0.954 5.074 4.120 0.000 0.000 0.314 78 V C -0.025 176.069 176.094 0.001 0.000 1.117 78 V CA -0.393 61.898 62.300 -0.015 0.000 1.014 78 V CB 1.701 33.495 31.823 -0.048 0.000 1.057 78 V HN 2.353 nan 8.190 nan 0.000 0.438 79 V N 1.043 120.972 119.914 0.025 0.000 2.888 79 V HA 1.000 5.120 4.120 0.000 0.000 0.309 79 V C -0.201 175.940 176.094 0.079 0.000 1.114 79 V CA 0.406 62.747 62.300 0.068 0.000 0.940 79 V CB 1.706 33.597 31.823 0.113 0.000 1.021 79 V HN 1.997 nan 8.190 nan 0.000 0.426 80 A N 4.394 127.263 122.820 0.082 0.000 2.569 80 A HA 0.960 5.280 4.320 0.000 0.000 0.290 80 A C -0.707 177.006 177.584 0.215 0.000 1.136 80 A CA -0.083 52.015 52.037 0.102 0.000 0.710 80 A CB 1.684 20.649 19.000 -0.058 0.000 1.303 80 A HN 2.014 nan 8.150 nan 0.000 0.413 81 C N -0.201 119.300 119.300 0.335 0.000 2.547 81 C HA 0.977 5.437 4.460 0.000 0.000 0.313 81 C C -0.323 174.920 174.990 0.422 0.000 1.191 81 C CA -0.566 58.637 59.018 0.309 0.000 1.474 81 C CB 0.467 28.342 27.740 0.224 0.000 2.081 81 C HN 1.869 nan 8.230 nan 0.000 0.476 82 S N 1.022 116.920 115.700 0.330 0.000 2.608 82 S HA 0.630 5.100 4.470 0.000 0.000 0.285 82 S C -0.192 174.523 174.600 0.191 0.000 1.108 82 S CA 0.335 58.708 58.200 0.289 0.000 0.858 82 S CB 0.844 64.206 63.200 0.271 0.000 1.077 82 S HN 2.208 nan 8.310 nan 0.000 0.450 83 A N 2.120 125.030 122.820 0.151 0.000 2.387 83 A HA 0.735 5.055 4.320 0.000 0.000 0.234 83 A C 1.061 178.689 177.584 0.073 0.000 1.253 83 A CA 0.955 53.055 52.037 0.105 0.000 0.894 83 A CB -0.665 18.390 19.000 0.093 0.000 0.963 83 A HN 1.620 nan 8.150 nan 0.000 0.508 84 G N -0.595 108.249 108.800 0.074 0.000 3.331 84 G HA2 0.114 4.074 3.960 0.000 0.000 0.153 84 G HA3 0.114 4.074 3.960 0.000 0.000 0.153 84 G C 0.392 175.319 174.900 0.046 0.000 1.216 84 G CA 0.343 45.474 45.100 0.053 0.000 1.426 84 G HN 0.064 nan 8.290 nan 0.000 0.705 85 N N 0.202 118.918 118.700 0.027 0.000 2.188 85 N HA -0.047 4.693 4.740 0.000 0.000 0.184 85 N C 1.731 177.231 175.510 -0.017 0.000 1.018 85 N CA 1.583 54.622 53.050 -0.018 0.000 0.858 85 N CB -0.489 37.953 38.487 -0.076 0.000 0.989 85 N HN 0.533 nan 8.380 nan 0.000 0.426 86 H N 0.740 119.767 119.070 -0.072 0.000 2.387 86 H HA 0.133 4.689 4.556 0.000 0.000 0.299 86 H C 1.800 177.107 175.328 -0.036 0.000 1.090 86 H CA 1.702 57.711 56.048 -0.066 0.000 1.332 86 H CB -0.281 29.465 29.762 -0.026 0.000 1.386 86 H HN 0.193 nan 8.280 nan 0.000 0.516 87 A N 0.467 123.258 122.820 -0.048 0.000 1.908 87 A HA -0.244 4.076 4.320 0.000 0.000 0.218 87 A C 2.285 179.829 177.584 -0.067 0.000 1.181 87 A CA 1.949 53.943 52.037 -0.071 0.000 0.627 87 A CB -0.536 18.481 19.000 0.028 0.000 0.818 87 A HN 0.675 nan 8.150 nan 0.000 0.445 88 Q N -0.969 118.822 119.800 -0.016 0.000 2.123 88 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 88 Q C 2.249 178.158 176.000 -0.151 0.000 0.966 88 Q CA 1.017 56.844 55.803 0.040 0.000 0.845 88 Q CB -0.409 28.410 28.738 0.135 0.000 0.907 88 Q HN 0.669 nan 8.270 nan 0.000 0.439 89 G N 0.600 109.292 108.800 -0.180 0.000 2.418 89 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 89 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 89 G C 1.536 176.314 174.900 -0.204 0.000 1.158 89 G CA 0.808 45.783 45.100 -0.207 0.000 0.771 89 G HN 0.189 nan 8.290 nan 0.000 0.545 90 V N 0.632 120.381 119.914 -0.276 0.000 2.358 90 V HA -0.159 3.961 4.120 0.000 0.000 0.246 90 V C 3.008 179.014 176.094 -0.148 0.000 1.047 90 V CA 2.173 64.321 62.300 -0.253 0.000 1.035 90 V CB -0.293 31.305 31.823 -0.376 0.000 0.658 90 V HN 0.473 nan 8.190 nan 0.000 0.452 91 S N -0.215 115.418 115.700 -0.112 0.000 2.356 91 S HA -0.172 4.298 4.470 0.000 0.000 0.223 91 S C 1.940 176.519 174.600 -0.036 0.000 1.032 91 S CA 1.876 60.060 58.200 -0.026 0.000 1.005 91 S CB -0.319 62.929 63.200 0.079 0.000 0.867 91 S HN 0.401 nan 8.310 nan 0.000 0.449 92 L N 1.580 122.699 121.223 -0.174 0.000 2.093 92 L HA 0.075 4.415 4.340 0.000 0.000 0.208 92 L C 2.357 179.172 176.870 -0.091 0.000 1.085 92 L CA 1.892 56.581 54.840 -0.252 0.000 0.755 92 L CB -1.117 40.524 42.059 -0.698 0.000 0.904 92 L HN 0.238 nan 8.230 nan 0.000 0.435 93 S N -1.332 114.339 115.700 -0.048 0.000 2.370 93 S HA -0.232 4.238 4.470 0.000 0.000 0.226 93 S C 2.083 176.686 174.600 0.005 0.000 1.033 93 S CA 1.534 59.788 58.200 0.089 0.000 1.011 93 S CB -0.803 62.427 63.200 0.051 0.000 0.852 93 S HN 0.639 nan 8.310 nan 0.000 0.457 94 C N 1.573 120.850 119.300 -0.039 0.000 2.429 94 C HA -0.023 4.437 4.460 0.000 0.000 0.277 94 C C 3.046 178.029 174.990 -0.011 0.000 1.262 94 C CA 0.491 59.485 59.018 -0.041 0.000 1.733 94 C CB -1.569 26.147 27.740 -0.039 0.000 2.010 94 C HN 0.682 nan 8.230 nan 0.000 0.483 95 A N 0.173 122.999 122.820 0.011 0.000 1.877 95 A HA -0.195 4.125 4.320 0.000 0.000 0.216 95 A C 2.120 179.726 177.584 0.037 0.000 1.186 95 A CA 1.917 53.971 52.037 0.029 0.000 0.620 95 A CB -0.602 18.428 19.000 0.050 0.000 0.822 95 A HN 0.600 nan 8.150 nan 0.000 0.443 96 M N -0.957 118.680 119.600 0.062 0.000 2.213 96 M HA -0.039 4.441 4.480 0.000 0.000 0.263 96 M C 1.315 177.674 176.300 0.098 0.000 1.062 96 M CA 1.203 56.570 55.300 0.111 0.000 1.105 96 M CB -0.220 32.519 32.600 0.232 0.000 1.385 96 M HN 0.314 nan 8.290 nan 0.000 0.417 97 L N -1.222 120.021 121.223 0.033 0.000 2.693 97 L HA 0.317 4.657 4.340 0.000 0.000 0.235 97 L C 1.094 177.944 176.870 -0.032 0.000 1.127 97 L CA -0.142 54.676 54.840 -0.036 0.000 0.914 97 L CB 0.101 42.064 42.059 -0.161 0.000 1.193 97 L HN 0.499 nan 8.230 nan 0.000 0.502 98 G N 1.557 110.350 108.800 -0.012 0.000 2.221 98 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 98 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 98 G C 0.070 174.957 174.900 -0.023 0.000 1.041 98 G CA 0.085 45.179 45.100 -0.011 0.000 0.807 98 G HN 0.316 nan 8.290 nan 0.000 0.502 99 I N 0.167 120.717 120.570 -0.033 0.000 2.428 99 I HA 0.261 4.431 4.170 0.000 0.000 0.296 99 I C 0.096 176.196 176.117 -0.028 0.000 0.985 99 I CA -0.871 60.405 61.300 -0.040 0.000 1.260 99 I CB 1.387 39.349 38.000 -0.063 0.000 1.389 99 I HN 0.019 nan 8.210 nan 0.000 0.484 100 D N 5.274 125.660 120.400 -0.023 0.000 2.338 100 D HA 0.275 4.915 4.640 0.000 0.000 0.255 100 D C -0.150 176.138 176.300 -0.019 0.000 1.237 100 D CA 0.156 54.147 54.000 -0.016 0.000 0.883 100 D CB 1.054 41.847 40.800 -0.012 0.000 1.087 100 D HN 0.698 nan 8.370 nan 0.000 0.485 101 G N 2.996 111.785 108.800 -0.017 0.000 2.452 101 G HA2 0.470 4.430 3.960 0.000 0.000 0.324 101 G HA3 0.470 4.430 3.960 0.000 0.000 0.324 101 G C -0.910 173.985 174.900 -0.009 0.000 1.214 101 G CA -0.710 44.377 45.100 -0.021 0.000 0.947 101 G HN 0.408 nan 8.290 nan 0.000 0.478 102 K N 1.280 121.678 120.400 -0.004 0.000 2.345 102 K HA 0.615 4.935 4.320 0.000 0.000 0.255 102 K C -1.287 175.321 176.600 0.014 0.000 0.934 102 K CA -0.572 55.719 56.287 0.006 0.000 0.801 102 K CB 2.281 34.786 32.500 0.008 0.000 1.137 102 K HN 0.265 nan 8.250 nan 0.000 0.424 103 V N 4.452 124.378 119.914 0.020 0.000 2.444 103 V HA 0.303 4.423 4.120 0.000 0.000 0.294 103 V C -0.513 175.614 176.094 0.055 0.000 1.022 103 V CA -0.991 61.330 62.300 0.035 0.000 0.850 103 V CB 1.723 33.558 31.823 0.020 0.000 0.992 103 V HN 0.509 nan 8.190 nan 0.000 0.426 104 V N 6.517 126.478 119.914 0.077 0.000 2.406 104 V HA 0.476 4.596 4.120 0.000 0.000 0.272 104 V C 0.101 176.266 176.094 0.117 0.000 1.043 104 V CA -0.124 62.227 62.300 0.085 0.000 0.915 104 V CB 1.041 32.903 31.823 0.065 0.000 0.988 104 V HN 0.812 nan 8.190 nan 0.000 0.466 105 M N 7.438 127.105 119.600 0.112 0.000 2.393 105 M HA 0.463 4.943 4.480 0.000 0.000 0.316 105 M C -2.735 173.633 176.300 0.113 0.000 1.087 105 M CA -1.922 53.449 55.300 0.118 0.000 0.937 105 M CB 2.696 35.349 32.600 0.089 0.000 1.668 105 M HN 0.301 nan 8.290 nan 0.000 0.438 106 P HA 0.111 nan 4.420 nan 0.000 0.268 106 P C -0.454 176.878 177.300 0.054 0.000 1.204 106 P CA -0.058 63.093 63.100 0.086 0.000 0.768 106 P CB 0.116 31.877 31.700 0.102 0.000 0.842 107 K N 1.833 122.247 120.400 0.023 0.000 2.366 107 K HA 0.356 4.676 4.320 0.000 0.000 0.279 107 K C 1.248 177.855 176.600 0.012 0.000 1.098 107 K CA 0.272 56.565 56.287 0.011 0.000 1.087 107 K CB -1.471 31.019 32.500 -0.015 0.000 0.901 107 K HN 0.884 nan 8.250 nan 0.000 0.463 108 G N -0.209 108.603 108.800 0.020 0.000 2.227 108 G HA2 0.261 4.221 3.960 0.000 0.000 0.168 108 G HA3 0.261 4.221 3.960 0.000 0.000 0.168 108 G C 0.473 175.390 174.900 0.029 0.000 1.006 108 G CA 0.243 45.355 45.100 0.021 0.000 0.684 108 G HN 1.781 nan 8.290 nan 0.000 0.489 109 A N 0.839 123.682 122.820 0.037 0.000 2.407 109 A HA 0.664 4.984 4.320 0.000 0.000 0.248 109 A C -1.530 176.072 177.584 0.030 0.000 1.082 109 A CA -0.653 51.409 52.037 0.041 0.000 0.785 109 A CB -0.231 18.802 19.000 0.055 0.000 1.020 109 A HN 0.144 nan 8.150 nan 0.000 0.489 110 P HA 0.154 nan 4.420 nan 0.000 0.258 110 P C 1.126 178.435 177.300 0.016 0.000 1.172 110 P CA 0.988 64.100 63.100 0.020 0.000 0.762 110 P CB 0.275 31.987 31.700 0.021 0.000 0.764 111 K N 2.601 123.007 120.400 0.010 0.000 2.113 111 K HA -0.236 4.084 4.320 0.000 0.000 0.208 111 K C 2.344 178.943 176.600 -0.002 0.000 1.047 111 K CA 2.528 58.817 56.287 0.004 0.000 0.928 111 K CB -1.778 30.723 32.500 0.001 0.000 0.716 111 K HN 0.600 nan 8.250 nan 0.000 0.446 112 S N 0.829 116.527 115.700 -0.002 0.000 2.368 112 S HA -0.034 4.436 4.470 0.000 0.000 0.225 112 S C 2.524 177.118 174.600 -0.010 0.000 1.030 112 S CA 2.825 61.019 58.200 -0.010 0.000 0.999 112 S CB -0.600 62.597 63.200 -0.004 0.000 0.844 112 S HN 0.820 nan 8.310 nan 0.000 0.459 113 K N 0.715 121.118 120.400 0.006 0.000 2.062 113 K HA 0.317 4.637 4.320 0.000 0.000 0.205 113 K C 2.284 178.894 176.600 0.016 0.000 1.051 113 K CA 1.256 57.554 56.287 0.018 0.000 0.941 113 K CB -1.331 31.188 32.500 0.031 0.000 0.719 113 K HN 0.350 nan 8.250 nan 0.000 0.440 114 V N 1.107 121.029 119.914 0.014 0.000 2.295 114 V HA -0.194 3.926 4.120 0.000 0.000 0.246 114 V C 2.933 179.023 176.094 -0.007 0.000 1.049 114 V CA 1.877 64.185 62.300 0.013 0.000 1.024 114 V CB -0.800 31.033 31.823 0.017 0.000 0.648 114 V HN 0.658 nan 8.190 nan 0.000 0.447 115 A N 0.219 123.025 122.820 -0.023 0.000 1.865 115 A HA -0.178 4.142 4.320 0.000 0.000 0.217 115 A C 2.465 179.992 177.584 -0.096 0.000 1.191 115 A CA 2.373 54.381 52.037 -0.049 0.000 0.623 115 A CB -0.981 17.990 19.000 -0.049 0.000 0.826 115 A HN 0.588 nan 8.150 nan 0.000 0.444 116 A N -1.123 121.630 122.820 -0.113 0.000 1.908 116 A HA -0.135 4.185 4.320 0.000 0.000 0.218 116 A C 2.325 179.785 177.584 -0.206 0.000 1.181 116 A CA 2.489 54.384 52.037 -0.237 0.000 0.627 116 A CB -1.391 17.528 19.000 -0.136 0.000 0.818 116 A HN 0.457 nan 8.150 nan 0.000 0.445 117 T N -0.751 113.796 114.554 -0.013 0.000 2.708 117 T HA -0.194 4.156 4.350 0.000 0.000 0.266 117 T C 1.929 176.652 174.700 0.039 0.000 1.037 117 T CA 1.601 63.747 62.100 0.076 0.000 1.146 117 T CB -0.716 68.187 68.868 0.059 0.000 0.865 117 T HN 0.589 nan 8.240 nan 0.000 0.435 118 C N 1.852 121.148 119.300 -0.007 0.000 2.413 118 C HA -0.068 4.392 4.460 0.000 0.000 0.276 118 C C 3.147 178.120 174.990 -0.029 0.000 1.248 118 C CA 0.870 59.881 59.018 -0.011 0.000 1.742 118 C CB -1.501 26.227 27.740 -0.019 0.000 2.017 118 C HN 0.812 nan 8.230 nan 0.000 0.481 119 D N -1.503 118.837 120.400 -0.100 0.000 2.178 119 D HA -0.181 4.459 4.640 0.000 0.000 0.201 119 D C 1.527 177.777 176.300 -0.083 0.000 0.980 119 D CA 1.097 55.011 54.000 -0.143 0.000 0.842 119 D CB -0.677 39.960 40.800 -0.271 0.000 0.948 119 D HN 0.621 nan 8.370 nan 0.000 0.472 120 Y N 0.031 120.321 120.300 -0.016 0.000 2.578 120 Y HA 0.213 4.763 4.550 0.000 0.000 0.297 120 Y C 2.284 178.174 175.900 -0.018 0.000 1.176 120 Y CA 0.457 58.545 58.100 -0.020 0.000 1.315 120 Y CB 0.364 38.806 38.460 -0.029 0.000 1.031 120 Y HN 0.505 nan 8.280 nan 0.000 0.524 121 S N -3.038 112.731 115.700 0.116 0.000 1.264 121 S HA -0.129 4.341 4.470 0.000 0.000 0.252 121 S C 0.679 175.302 174.600 0.038 0.000 0.654 121 S CA -0.092 58.145 58.200 0.062 0.000 1.012 121 S CB -1.904 61.330 63.200 0.057 0.000 1.021 121 S HN 0.458 nan 8.310 nan 0.000 0.487 122 A N 2.453 125.298 122.820 0.041 0.000 2.425 122 A HA 0.559 4.879 4.320 0.000 0.000 0.242 122 A C 0.270 177.864 177.584 0.017 0.000 1.077 122 A CA 0.559 52.608 52.037 0.020 0.000 0.781 122 A CB 0.126 19.132 19.000 0.010 0.000 1.020 122 A HN 0.667 nan 8.150 nan 0.000 0.494 123 E N 1.259 121.465 120.200 0.011 0.000 2.290 123 E HA 0.387 4.737 4.350 0.000 0.000 0.277 123 E C -1.086 175.523 176.600 0.015 0.000 1.035 123 E CA -0.333 56.074 56.400 0.011 0.000 0.873 123 E CB 0.581 30.285 29.700 0.007 0.000 1.029 123 E HN 0.363 nan 8.360 nan 0.000 0.419 124 V N 5.279 125.204 119.914 0.019 0.000 2.394 124 V HA 0.192 4.312 4.120 0.000 0.000 0.282 124 V C -0.166 175.945 176.094 0.029 0.000 1.031 124 V CA -0.748 61.568 62.300 0.027 0.000 0.881 124 V CB 1.600 33.440 31.823 0.028 0.000 0.982 124 V HN 0.487 nan 8.190 nan 0.000 0.451 125 V N 5.498 125.435 119.914 0.037 0.000 2.311 125 V HA 0.427 4.547 4.120 0.000 0.000 0.275 125 V C 0.399 176.538 176.094 0.076 0.000 1.022 125 V CA -0.453 61.873 62.300 0.043 0.000 0.830 125 V CB 1.229 33.064 31.823 0.021 0.000 1.012 125 V HN 0.802 nan 8.190 nan 0.000 0.452 126 L N 4.946 126.216 121.223 0.077 0.000 2.325 126 L HA 0.708 5.048 4.340 0.000 0.000 0.284 126 L C 0.059 177.011 176.870 0.137 0.000 1.089 126 L CA 0.149 55.042 54.840 0.087 0.000 0.836 126 L CB -0.094 41.997 42.059 0.055 0.000 1.184 126 L HN 0.963 nan 8.230 nan 0.000 0.444 127 H N 2.662 121.744 119.070 0.019 0.000 3.042 127 H HA 0.601 5.157 4.556 0.000 0.000 0.345 127 H C 0.096 175.432 175.328 0.013 0.000 1.052 127 H CA 0.397 56.451 56.048 0.011 0.000 1.311 127 H CB 1.933 31.697 29.762 0.003 0.000 1.810 127 H HN 1.735 nan 8.280 nan 0.000 0.505 128 G N 1.698 110.196 108.800 -0.504 0.000 2.629 128 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 128 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 128 G C 0.108 174.923 174.900 -0.143 0.000 1.232 128 G CA 0.133 44.996 45.100 -0.395 0.000 0.803 128 G HN 0.765 nan 8.290 nan 0.000 0.638 129 D N -0.176 120.162 120.400 -0.102 0.000 2.339 129 D HA 0.455 5.095 4.640 0.000 0.000 0.217 129 D C 0.881 177.184 176.300 0.003 0.000 1.050 129 D CA 1.677 55.654 54.000 -0.039 0.000 0.856 129 D CB -0.264 40.514 40.800 -0.037 0.000 0.922 129 D HN 1.392 nan 8.370 nan 0.000 0.518 130 N N -3.362 115.350 118.700 0.020 0.000 3.179 130 N HA 0.306 5.046 4.740 0.000 0.000 0.250 130 N C -0.037 175.554 175.510 0.135 0.000 1.507 130 N CA -0.761 52.338 53.050 0.082 0.000 0.883 130 N CB 0.379 38.910 38.487 0.073 0.000 1.435 130 N HN -0.121 nan 8.380 nan 0.000 0.532 131 F N 0.708 120.678 119.950 0.033 0.000 2.206 131 F HA 0.172 4.699 4.527 0.000 0.000 0.298 131 F C 1.469 177.298 175.800 0.048 0.000 1.090 131 F CA 1.369 59.399 58.000 0.050 0.000 1.323 131 F CB -0.354 38.679 39.000 0.055 0.000 1.028 131 F HN 0.480 nan 8.300 nan 0.000 0.492 132 N N 1.029 119.725 118.700 -0.006 0.000 2.149 132 N HA -0.178 4.562 4.740 0.000 0.000 0.188 132 N C 1.743 177.180 175.510 -0.121 0.000 1.019 132 N CA 1.709 54.695 53.050 -0.106 0.000 0.857 132 N CB -1.261 37.225 38.487 -0.001 0.000 0.997 132 N HN 0.619 nan 8.380 nan 0.000 0.426 133 D N -0.428 119.942 120.400 -0.050 0.000 2.144 133 D HA -0.127 4.513 4.640 0.000 0.000 0.199 133 D C 1.930 178.258 176.300 0.047 0.000 0.984 133 D CA 1.731 55.733 54.000 0.003 0.000 0.834 133 D CB -0.952 39.838 40.800 -0.016 0.000 0.955 133 D HN 0.252 nan 8.370 nan 0.000 0.465 134 T N -1.254 113.279 114.554 -0.035 0.000 2.915 134 T HA 0.061 4.411 4.350 0.000 0.000 0.269 134 T C 2.357 176.951 174.700 -0.178 0.000 1.071 134 T CA 2.054 64.133 62.100 -0.035 0.000 1.132 134 T CB -0.657 68.194 68.868 -0.028 0.000 0.878 134 T HN 0.618 nan 8.240 nan 0.000 0.479 135 I N 0.750 121.118 120.570 -0.337 0.000 2.315 135 I HA 0.346 4.516 4.170 0.000 0.000 0.248 135 I C 2.797 178.782 176.117 -0.219 0.000 1.117 135 I CA 1.969 63.063 61.300 -0.343 0.000 1.404 135 I CB -1.778 35.983 38.000 -0.399 0.000 1.071 135 I HN 0.533 nan 8.210 nan 0.000 0.419 136 A N -0.292 122.440 122.820 -0.148 0.000 1.968 136 A HA -0.083 4.237 4.320 0.000 0.000 0.217 136 A C 2.293 179.807 177.584 -0.116 0.000 1.169 136 A CA 1.795 53.768 52.037 -0.107 0.000 0.638 136 A CB -0.462 18.505 19.000 -0.055 0.000 0.812 136 A HN 0.645 nan 8.150 nan 0.000 0.446 137 K N -0.018 120.301 120.400 -0.135 0.000 2.097 137 K HA -0.027 4.293 4.320 0.000 0.000 0.205 137 K C 1.595 178.102 176.600 -0.156 0.000 1.050 137 K CA 1.657 57.803 56.287 -0.235 0.000 0.938 137 K CB -0.564 31.703 32.500 -0.389 0.000 0.718 137 K HN 0.166 nan 8.250 nan 0.000 0.442 138 V N 0.437 120.277 119.914 -0.124 0.000 2.407 138 V HA -0.210 3.910 4.120 0.000 0.000 0.248 138 V C 2.358 178.379 176.094 -0.120 0.000 1.055 138 V CA 1.960 64.205 62.300 -0.093 0.000 1.049 138 V CB -0.571 31.191 31.823 -0.102 0.000 0.662 138 V HN 0.495 nan 8.190 nan 0.000 0.455 139 S N -0.401 115.209 115.700 -0.150 0.000 2.356 139 S HA -0.293 4.177 4.470 0.000 0.000 0.223 139 S C 2.109 176.654 174.600 -0.093 0.000 1.032 139 S CA 2.123 60.246 58.200 -0.128 0.000 1.005 139 S CB -0.317 62.809 63.200 -0.124 0.000 0.867 139 S HN 0.731 nan 8.310 nan 0.000 0.449 140 E N 0.009 120.152 120.200 -0.095 0.000 2.130 140 E HA -0.169 4.181 4.350 0.000 0.000 0.196 140 E C 1.961 178.522 176.600 -0.066 0.000 0.998 140 E CA 1.617 57.968 56.400 -0.082 0.000 0.806 140 E CB -0.227 29.410 29.700 -0.104 0.000 0.738 140 E HN 0.677 nan 8.360 nan 0.000 0.459 141 I N 0.004 120.535 120.570 -0.066 0.000 2.233 141 I HA -0.199 3.971 4.170 0.000 0.000 0.243 141 I C 2.540 178.643 176.117 -0.023 0.000 1.093 141 I CA 0.559 61.835 61.300 -0.040 0.000 1.380 141 I CB -0.250 37.734 38.000 -0.028 0.000 1.067 141 I HN 0.089 nan 8.210 nan 0.000 0.413 142 V N 1.013 120.914 119.914 -0.022 0.000 2.332 142 V HA -0.269 3.851 4.120 0.000 0.000 0.248 142 V C 2.506 178.588 176.094 -0.019 0.000 1.055 142 V CA 2.071 64.365 62.300 -0.011 0.000 1.038 142 V CB -0.366 31.446 31.823 -0.018 0.000 0.651 142 V HN 0.394 nan 8.190 nan 0.000 0.450 143 E N -0.219 119.962 120.200 -0.033 0.000 2.072 143 E HA -0.118 4.232 4.350 0.000 0.000 0.190 143 E C 2.274 178.860 176.600 -0.024 0.000 0.982 143 E CA 1.863 58.245 56.400 -0.030 0.000 0.803 143 E CB -0.788 28.890 29.700 -0.037 0.000 0.755 143 E HN 0.655 nan 8.360 nan 0.000 0.453 144 T N 1.373 115.911 114.554 -0.027 0.000 2.770 144 T HA -0.068 4.282 4.350 0.000 0.000 0.263 144 T C 1.530 176.220 174.700 -0.017 0.000 1.039 144 T CA 1.250 63.336 62.100 -0.023 0.000 1.142 144 T CB -0.035 68.816 68.868 -0.028 0.000 0.868 144 T HN 0.206 nan 8.240 nan 0.000 0.435 145 E N -0.248 119.943 120.200 -0.015 0.000 2.460 145 E HA 0.321 4.671 4.350 0.000 0.000 0.200 145 E C 1.369 177.965 176.600 -0.006 0.000 1.011 145 E CA 0.219 56.613 56.400 -0.010 0.000 0.912 145 E CB 0.486 30.180 29.700 -0.010 0.000 0.953 145 E HN 0.444 nan 8.360 nan 0.000 0.494 146 G N 2.496 111.294 108.800 -0.005 0.000 2.153 146 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 146 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 146 G C 0.121 175.025 174.900 0.007 0.000 0.994 146 G CA 0.194 45.294 45.100 -0.000 0.000 0.698 146 G HN 0.118 nan 8.290 nan 0.000 0.521 147 R N -0.668 119.839 120.500 0.012 0.000 2.641 147 R HA 0.503 4.843 4.340 0.000 0.000 0.269 147 R C 0.785 177.110 176.300 0.042 0.000 1.074 147 R CA -0.220 55.892 56.100 0.021 0.000 1.133 147 R CB 0.620 30.934 30.300 0.024 0.000 1.029 147 R HN 0.314 nan 8.270 nan 0.000 0.488 148 I N 2.704 123.298 120.570 0.039 0.000 2.342 148 I HA 0.079 4.249 4.170 0.000 0.000 0.291 148 I C 0.019 176.194 176.117 0.096 0.000 1.010 148 I CA -0.394 60.941 61.300 0.057 0.000 1.308 148 I CB 0.514 38.524 38.000 0.017 0.000 1.400 148 I HN 0.381 nan 8.210 nan 0.000 0.488 149 F N 8.122 128.066 119.950 -0.011 0.000 2.443 149 F HA 0.344 4.871 4.527 0.000 0.000 0.353 149 F C -0.117 175.690 175.800 0.012 0.000 1.101 149 F CA -0.477 57.523 58.000 -0.001 0.000 1.226 149 F CB 0.491 39.485 39.000 -0.009 0.000 1.140 149 F HN 0.163 nan 8.300 nan 0.000 0.557 150 I N 8.137 128.213 120.570 -0.824 0.000 2.337 150 I HA 0.268 4.438 4.170 0.000 0.000 0.285 150 I C -2.422 173.172 176.117 -0.873 0.000 1.041 150 I CA -2.633 58.316 61.300 -0.586 0.000 1.199 150 I CB 0.589 38.428 38.000 -0.267 0.000 1.370 150 I HN 0.380 nan 8.210 nan 0.000 0.470 151 P HA 0.164 nan 4.420 nan 0.000 0.271 151 P C -1.766 175.273 177.300 -0.435 0.000 1.216 151 P CA -1.016 61.798 63.100 -0.476 0.000 0.776 151 P CB 0.207 31.812 31.700 -0.160 0.000 0.881 152 P HA -0.105 nan 4.420 nan 0.000 0.225 152 P C 0.203 177.384 177.300 -0.198 0.000 1.156 152 P CA 1.693 64.318 63.100 -0.792 0.000 0.787 152 P CB -0.099 31.223 31.700 -0.631 0.000 0.802 153 Y N -3.772 116.481 120.300 -0.078 0.000 2.473 153 Y HA 0.396 4.946 4.550 0.000 0.000 0.291 153 Y C 0.459 176.379 175.900 0.034 0.000 1.042 153 Y CA -0.554 57.550 58.100 0.008 0.000 0.996 153 Y CB -0.909 37.568 38.460 0.028 0.000 1.385 153 Y HN -0.300 nan 8.280 nan 0.000 0.578 154 D N 2.665 123.024 120.400 -0.070 0.000 2.845 154 D HA 0.181 4.821 4.640 0.000 0.000 0.235 154 D C -1.021 175.306 176.300 0.045 0.000 1.158 154 D CA 0.512 54.563 54.000 0.084 0.000 0.990 154 D CB -0.255 40.585 40.800 0.067 0.000 1.094 154 D HN 0.464 nan 8.370 nan 0.000 0.486 155 D N 0.702 121.135 120.400 0.055 0.000 2.937 155 D HA 0.080 4.720 4.640 0.000 0.000 0.215 155 D C -2.169 174.158 176.300 0.045 0.000 1.274 155 D CA -1.440 52.583 54.000 0.038 0.000 0.869 155 D CB 2.491 43.296 40.800 0.008 0.000 1.675 155 D HN -0.061 nan 8.370 nan 0.000 0.538 156 P HA -0.116 nan 4.420 nan 0.000 0.217 156 P C 1.126 178.447 177.300 0.034 0.000 1.150 156 P CA 0.804 63.926 63.100 0.036 0.000 0.832 156 P CB 0.550 32.266 31.700 0.028 0.000 0.787 157 K N -0.187 120.230 120.400 0.027 0.000 2.097 157 K HA -0.019 4.301 4.320 0.000 0.000 0.205 157 K C 2.188 178.813 176.600 0.043 0.000 1.050 157 K CA 0.769 57.072 56.287 0.027 0.000 0.938 157 K CB -1.206 31.300 32.500 0.010 0.000 0.718 157 K HN 0.094 nan 8.250 nan 0.000 0.442 158 V N 1.829 121.771 119.914 0.047 0.000 2.307 158 V HA -0.211 3.909 4.120 0.000 0.000 0.245 158 V C 2.385 178.536 176.094 0.095 0.000 1.045 158 V CA 1.416 63.760 62.300 0.073 0.000 1.024 158 V CB -0.405 31.456 31.823 0.063 0.000 0.651 158 V HN 0.166 nan 8.190 nan 0.000 0.449 159 I N 0.592 121.212 120.570 0.083 0.000 2.163 159 I HA -0.293 3.877 4.170 0.000 0.000 0.243 159 I C 2.672 178.823 176.117 0.056 0.000 1.085 159 I CA 1.687 63.031 61.300 0.074 0.000 1.347 159 I CB -0.597 37.440 38.000 0.062 0.000 1.044 159 I HN 0.296 nan 8.210 nan 0.000 0.408 160 A N 0.796 123.646 122.820 0.050 0.000 1.902 160 A HA -0.136 4.184 4.320 0.000 0.000 0.217 160 A C 2.445 180.061 177.584 0.052 0.000 1.181 160 A CA 1.948 54.010 52.037 0.041 0.000 0.623 160 A CB -1.475 17.547 19.000 0.036 0.000 0.818 160 A HN 0.472 nan 8.150 nan 0.000 0.443 161 G N -1.195 107.648 108.800 0.073 0.000 2.421 161 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 161 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 161 G C 1.550 176.508 174.900 0.098 0.000 1.171 161 G CA 1.249 46.404 45.100 0.093 0.000 0.775 161 G HN 0.470 nan 8.290 nan 0.000 0.543 162 Q N 0.416 120.284 119.800 0.114 0.000 2.112 162 Q HA -0.023 4.317 4.340 0.000 0.000 0.206 162 Q C 2.689 178.697 176.000 0.014 0.000 0.987 162 Q CA 1.539 57.398 55.803 0.094 0.000 0.858 162 Q CB -1.018 27.769 28.738 0.083 0.000 0.905 162 Q HN 0.412 nan 8.270 nan 0.000 0.420 163 G N -0.572 108.236 108.800 0.013 0.000 2.498 163 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 163 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 163 G C 1.359 176.257 174.900 -0.004 0.000 1.119 163 G CA 1.417 46.512 45.100 -0.008 0.000 0.766 163 G HN 0.550 nan 8.290 nan 0.000 0.552 164 T N -0.318 114.245 114.554 0.016 0.000 2.897 164 T HA -0.050 4.300 4.350 0.000 0.000 0.271 164 T C 2.289 176.991 174.700 0.003 0.000 1.084 164 T CA 0.932 63.042 62.100 0.016 0.000 1.123 164 T CB -0.262 68.625 68.868 0.032 0.000 0.865 164 T HN 0.303 nan 8.240 nan 0.000 0.496 165 I N 1.842 122.409 120.570 -0.005 0.000 2.208 165 I HA -0.063 4.107 4.170 0.000 0.000 0.245 165 I C 3.046 179.139 176.117 -0.041 0.000 1.097 165 I CA 1.400 62.685 61.300 -0.024 0.000 1.363 165 I CB -0.921 37.047 38.000 -0.053 0.000 1.051 165 I HN 0.436 nan 8.210 nan 0.000 0.413 166 G N 1.065 109.838 108.800 -0.046 0.000 2.440 166 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 166 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 166 G C 1.698 176.576 174.900 -0.037 0.000 1.154 166 G CA 0.554 45.625 45.100 -0.048 0.000 0.767 166 G HN 0.272 nan 8.290 nan 0.000 0.552 167 L N 0.004 121.213 121.223 -0.023 0.000 2.017 167 L HA -0.065 4.275 4.340 0.000 0.000 0.208 167 L C 2.908 179.767 176.870 -0.019 0.000 1.073 167 L CA 1.397 56.228 54.840 -0.016 0.000 0.745 167 L CB -0.555 41.500 42.059 -0.006 0.000 0.894 167 L HN 0.296 nan 8.230 nan 0.000 0.432 168 E N 0.415 120.604 120.200 -0.019 0.000 2.085 168 E HA -0.236 4.114 4.350 0.000 0.000 0.194 168 E C 2.267 178.842 176.600 -0.042 0.000 0.994 168 E CA 1.315 57.702 56.400 -0.021 0.000 0.801 168 E CB -0.153 29.540 29.700 -0.012 0.000 0.743 168 E HN 0.470 nan 8.360 nan 0.000 0.453 169 I N 0.642 121.177 120.570 -0.058 0.000 2.163 169 I HA -0.294 3.876 4.170 0.000 0.000 0.243 169 I C 2.393 178.457 176.117 -0.089 0.000 1.085 169 I CA 0.868 62.114 61.300 -0.091 0.000 1.347 169 I CB -0.191 37.750 38.000 -0.098 0.000 1.044 169 I HN 0.193 nan 8.210 nan 0.000 0.408 170 M N 0.303 119.870 119.600 -0.055 0.000 2.175 170 M HA -0.145 4.335 4.480 0.000 0.000 0.264 170 M C 2.646 178.945 176.300 -0.002 0.000 1.063 170 M CA 2.093 57.377 55.300 -0.028 0.000 1.119 170 M CB -1.628 30.964 32.600 -0.014 0.000 1.377 170 M HN 0.385 nan 8.290 nan 0.000 0.415 171 E N 0.944 121.138 120.200 -0.010 0.000 2.058 171 E HA -0.215 4.135 4.350 0.000 0.000 0.194 171 E C 1.628 178.229 176.600 0.001 0.000 0.997 171 E CA 1.963 58.364 56.400 0.001 0.000 0.801 171 E CB -0.840 28.856 29.700 -0.006 0.000 0.746 171 E HN 0.549 nan 8.360 nan 0.000 0.450 172 D N -1.631 118.746 120.400 -0.038 0.000 2.289 172 D HA 0.156 4.796 4.640 0.000 0.000 0.207 172 D C 0.064 176.290 176.300 -0.124 0.000 0.966 172 D CA 0.490 54.451 54.000 -0.065 0.000 0.868 172 D CB 0.652 41.399 40.800 -0.087 0.000 0.943 172 D HN 0.304 nan 8.370 nan 0.000 0.514 173 L N 1.006 122.133 121.223 -0.160 0.000 2.440 173 L HA 0.122 4.462 4.340 0.000 0.000 0.261 173 L C 0.182 176.902 176.870 -0.251 0.000 1.382 173 L CA -0.695 53.959 54.840 -0.308 0.000 0.871 173 L CB 0.383 42.135 42.059 -0.511 0.000 1.052 173 L HN -0.067 nan 8.230 nan 0.000 0.509 174 Y N -0.275 119.955 120.300 -0.117 0.000 2.315 174 Y HA -0.041 4.509 4.550 0.000 0.000 0.288 174 Y C 1.266 177.119 175.900 -0.080 0.000 1.154 174 Y CA 1.388 59.438 58.100 -0.085 0.000 1.229 174 Y CB -0.601 37.823 38.460 -0.059 0.000 0.980 174 Y HN 0.565 nan 8.280 nan 0.000 0.540 175 D N 0.730 120.741 120.400 -0.648 0.000 2.427 175 D HA 0.054 4.694 4.640 0.000 0.000 0.224 175 D C 0.364 176.512 176.300 -0.254 0.000 1.157 175 D CA -0.239 53.523 54.000 -0.396 0.000 0.828 175 D CB -0.561 39.921 40.800 -0.530 0.000 0.974 175 D HN 0.270 nan 8.370 nan 0.000 0.498 176 V N 0.857 120.625 119.914 -0.243 0.000 2.694 176 V HA -0.068 4.052 4.120 0.000 0.000 0.306 176 V C 0.622 176.657 176.094 -0.098 0.000 1.054 176 V CA 0.733 62.922 62.300 -0.185 0.000 1.161 176 V CB 0.924 32.628 31.823 -0.198 0.000 0.916 176 V HN 0.100 nan 8.190 nan 0.000 0.490 177 D N 3.702 124.064 120.400 -0.062 0.000 2.323 177 D HA 0.125 4.765 4.640 0.000 0.000 0.218 177 D C 0.016 176.298 176.300 -0.030 0.000 0.973 177 D CA 0.672 54.655 54.000 -0.028 0.000 0.890 177 D CB 0.297 41.097 40.800 -0.000 0.000 1.011 177 D HN 0.665 nan 8.370 nan 0.000 0.499 178 N N 0.308 118.986 118.700 -0.037 0.000 2.242 178 N HA 0.345 5.085 4.740 0.000 0.000 0.292 178 N C -1.128 174.341 175.510 -0.068 0.000 1.125 178 N CA -0.389 52.627 53.050 -0.057 0.000 0.783 178 N CB 3.374 41.831 38.487 -0.050 0.000 1.558 178 N HN -0.249 nan 8.380 nan 0.000 0.472 179 V N 2.130 121.992 119.914 -0.087 0.000 2.531 179 V HA 0.466 4.586 4.120 0.000 0.000 0.301 179 V C -0.537 175.495 176.094 -0.103 0.000 1.034 179 V CA -0.749 61.496 62.300 -0.091 0.000 0.865 179 V CB 1.843 33.609 31.823 -0.096 0.000 0.995 179 V HN 0.499 nan 8.190 nan 0.000 0.424 180 I N 5.601 126.113 120.570 -0.096 0.000 2.362 180 I HA 0.585 4.755 4.170 0.000 0.000 0.289 180 I C -0.276 175.779 176.117 -0.103 0.000 0.994 180 I CA -0.703 60.538 61.300 -0.099 0.000 1.158 180 I CB 1.524 39.477 38.000 -0.079 0.000 1.315 180 I HN 0.259 nan 8.210 nan 0.000 0.451 181 V N 8.072 127.918 119.914 -0.114 0.000 2.638 181 V HA 0.451 4.571 4.120 0.000 0.000 0.306 181 V C -2.276 173.750 176.094 -0.114 0.000 1.052 181 V CA -1.542 60.682 62.300 -0.126 0.000 0.885 181 V CB 2.445 34.178 31.823 -0.149 0.000 0.999 181 V HN 0.563 nan 8.190 nan 0.000 0.424 182 P HA 0.458 nan 4.420 nan 0.000 0.274 182 P C -0.971 176.280 177.300 -0.082 0.000 1.237 182 P CA -0.169 62.891 63.100 -0.066 0.000 0.793 182 P CB 1.370 33.057 31.700 -0.022 0.000 0.977 183 I N 0.679 121.207 120.570 -0.070 0.000 2.466 183 I HA 0.414 4.584 4.170 0.000 0.000 0.289 183 I C 1.058 177.133 176.117 -0.070 0.000 1.026 183 I CA -0.434 60.815 61.300 -0.086 0.000 1.078 183 I CB 2.226 40.160 38.000 -0.109 0.000 1.249 183 I HN 0.430 nan 8.210 nan 0.000 0.429 184 G N 3.300 112.044 108.800 -0.092 0.000 2.529 184 G HA2 0.182 4.142 3.960 0.000 0.000 0.220 184 G HA3 0.182 4.142 3.960 0.000 0.000 0.220 184 G C 1.160 175.878 174.900 -0.303 0.000 1.976 184 G CA 0.618 45.637 45.100 -0.135 0.000 0.789 184 G HN 0.673 nan 8.290 nan 0.000 0.695 185 G N -0.718 107.713 108.800 -0.613 0.000 2.683 185 G HA2 0.376 4.336 3.960 0.000 0.000 0.213 185 G HA3 0.376 4.336 3.960 0.000 0.000 0.213 185 G C 1.171 175.655 174.900 -0.693 0.000 1.142 185 G CA 0.977 45.291 45.100 -1.311 0.000 0.793 185 G HN 1.839 nan 8.290 nan 0.000 0.534 186 G N -1.229 107.370 108.800 -0.336 0.000 2.184 186 G HA2 -0.103 3.858 3.960 0.000 0.000 0.206 186 G HA3 -0.103 3.858 3.960 0.000 0.000 0.206 186 G C 1.242 176.124 174.900 -0.032 0.000 0.995 186 G CA 0.602 45.624 45.100 -0.130 0.000 0.651 186 G HN 0.903 nan 8.290 nan 0.000 0.511 187 G N 0.549 109.376 108.800 0.044 0.000 2.404 187 G HA2 0.132 4.092 3.960 0.000 0.000 0.215 187 G HA3 0.132 4.092 3.960 0.000 0.000 0.215 187 G C 1.759 176.680 174.900 0.035 0.000 1.174 187 G CA 1.650 46.823 45.100 0.123 0.000 0.780 187 G HN 0.971 nan 8.290 nan 0.000 0.537 188 L N 0.799 121.999 121.223 -0.039 0.000 1.956 188 L HA -0.003 4.337 4.340 0.000 0.000 0.216 188 L C 2.594 179.346 176.870 -0.197 0.000 1.073 188 L CA 1.826 56.499 54.840 -0.278 0.000 0.762 188 L CB -0.585 41.091 42.059 -0.639 0.000 0.889 188 L HN 0.263 nan 8.230 nan 0.000 0.433 189 I N -1.024 119.450 120.570 -0.160 0.000 2.394 189 I HA -0.235 3.935 4.170 0.000 0.000 0.251 189 I C 2.322 178.387 176.117 -0.087 0.000 1.136 189 I CA 1.183 62.405 61.300 -0.130 0.000 1.425 189 I CB -0.161 37.762 38.000 -0.128 0.000 1.079 189 I HN 0.412 nan 8.210 nan 0.000 0.425 190 A N 0.464 123.250 122.820 -0.056 0.000 1.877 190 A HA -0.109 4.211 4.320 0.000 0.000 0.216 190 A C 2.347 179.914 177.584 -0.028 0.000 1.186 190 A CA 1.661 53.680 52.037 -0.030 0.000 0.620 190 A CB -1.508 17.493 19.000 0.003 0.000 0.822 190 A HN 0.485 nan 8.150 nan 0.000 0.443 191 G N -0.007 108.778 108.800 -0.026 0.000 2.421 191 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 191 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 191 G C 1.544 176.421 174.900 -0.040 0.000 1.171 191 G CA 1.108 46.196 45.100 -0.020 0.000 0.775 191 G HN 0.458 nan 8.290 nan 0.000 0.543 192 I N 1.394 121.923 120.570 -0.069 0.000 2.208 192 I HA -0.209 3.961 4.170 0.000 0.000 0.245 192 I C 3.300 179.380 176.117 -0.062 0.000 1.097 192 I CA 1.026 62.280 61.300 -0.076 0.000 1.363 192 I CB -0.205 37.729 38.000 -0.110 0.000 1.051 192 I HN 0.259 nan 8.210 nan 0.000 0.413 193 A N 1.021 123.805 122.820 -0.060 0.000 1.877 193 A HA -0.176 4.144 4.320 0.000 0.000 0.216 193 A C 2.284 179.847 177.584 -0.036 0.000 1.186 193 A CA 1.470 53.477 52.037 -0.050 0.000 0.620 193 A CB -0.818 18.152 19.000 -0.049 0.000 0.822 193 A HN 0.368 nan 8.150 nan 0.000 0.443 194 I N -0.179 120.373 120.570 -0.030 0.000 2.163 194 I HA -0.327 3.843 4.170 0.000 0.000 0.243 194 I C 2.999 179.104 176.117 -0.019 0.000 1.085 194 I CA 1.195 62.483 61.300 -0.021 0.000 1.347 194 I CB -0.383 37.610 38.000 -0.013 0.000 1.044 194 I HN 0.374 nan 8.210 nan 0.000 0.408 195 A N 0.973 123.780 122.820 -0.022 0.000 1.858 195 A HA -0.178 4.142 4.320 0.000 0.000 0.216 195 A C 2.287 179.857 177.584 -0.023 0.000 1.190 195 A CA 1.673 53.698 52.037 -0.020 0.000 0.617 195 A CB -0.835 18.151 19.000 -0.023 0.000 0.827 195 A HN 0.374 nan 8.150 nan 0.000 0.443 196 I N -0.649 119.902 120.570 -0.031 0.000 2.163 196 I HA -0.198 3.972 4.170 0.000 0.000 0.240 196 I C 2.226 178.328 176.117 -0.024 0.000 1.081 196 I CA 1.193 62.474 61.300 -0.032 0.000 1.353 196 I CB -0.200 37.774 38.000 -0.044 0.000 1.054 196 I HN 0.118 nan 8.210 nan 0.000 0.407 197 K N 0.535 120.921 120.400 -0.024 0.000 2.211 197 K HA -0.014 4.306 4.320 0.000 0.000 0.203 197 K C 2.104 178.696 176.600 -0.014 0.000 1.050 197 K CA 0.965 57.241 56.287 -0.019 0.000 0.945 197 K CB -0.395 32.093 32.500 -0.019 0.000 0.732 197 K HN 0.215 nan 8.250 nan 0.000 0.451 198 S N 0.739 116.431 115.700 -0.014 0.000 2.515 198 S HA 0.069 4.539 4.470 0.000 0.000 0.231 198 S C 1.868 176.463 174.600 -0.009 0.000 0.987 198 S CA 0.582 58.775 58.200 -0.010 0.000 0.936 198 S CB 0.000 63.194 63.200 -0.009 0.000 0.766 198 S HN 0.210 nan 8.310 nan 0.000 0.528 199 I N 0.231 120.795 120.570 -0.010 0.000 3.136 199 I HA 0.188 4.358 4.170 0.000 0.000 0.262 199 I C 0.385 176.499 176.117 -0.004 0.000 1.132 199 I CA 0.203 61.498 61.300 -0.007 0.000 1.450 199 I CB 0.358 38.354 38.000 -0.007 0.000 1.315 199 I HN 0.094 nan 8.210 nan 0.000 0.460 200 N N 1.128 119.825 118.700 -0.005 0.000 2.653 200 N HA 0.199 4.939 4.740 0.000 0.000 0.261 200 N C -2.348 173.158 175.510 -0.006 0.000 1.216 200 N CA -1.793 51.256 53.050 -0.002 0.000 0.784 200 N CB 1.349 39.840 38.487 0.007 0.000 1.327 200 N HN -0.128 nan 8.380 nan 0.000 0.539 201 P HA -0.007 nan 4.420 nan 0.000 0.242 201 P C 1.020 178.317 177.300 -0.005 0.000 1.197 201 P CA 0.695 63.791 63.100 -0.008 0.000 0.765 201 P CB -0.044 31.653 31.700 -0.006 0.000 0.936 202 T N -2.560 111.993 114.554 -0.001 0.000 2.995 202 T HA -0.047 4.303 4.350 0.000 0.000 0.269 202 T C 1.067 175.766 174.700 -0.002 0.000 1.091 202 T CA -0.110 61.991 62.100 0.003 0.000 1.128 202 T CB -0.858 68.015 68.868 0.008 0.000 0.891 202 T HN 0.168 nan 8.240 nan 0.000 0.492 203 I N 1.225 121.787 120.570 -0.012 0.000 2.496 203 I HA 0.271 4.441 4.170 0.000 0.000 0.285 203 I C -0.253 175.843 176.117 -0.035 0.000 1.080 203 I CA -0.834 60.451 61.300 -0.025 0.000 1.404 203 I CB 0.663 38.641 38.000 -0.036 0.000 1.403 203 I HN -0.081 nan 8.210 nan 0.000 0.539 204 K N 6.564 126.936 120.400 -0.047 0.000 2.249 204 K HA 0.356 4.676 4.320 0.000 0.000 0.280 204 K C -0.961 175.580 176.600 -0.098 0.000 1.033 204 K CA -0.498 55.743 56.287 -0.077 0.000 0.946 204 K CB 1.876 34.303 32.500 -0.122 0.000 1.005 204 K HN 0.511 nan 8.250 nan 0.000 0.469 205 V N 5.582 125.437 119.914 -0.098 0.000 2.350 205 V HA 0.409 4.529 4.120 0.000 0.000 0.285 205 V C -0.067 175.945 176.094 -0.136 0.000 1.014 205 V CA -0.703 61.532 62.300 -0.108 0.000 0.831 205 V CB 1.023 32.794 31.823 -0.087 0.000 1.000 205 V HN 0.596 nan 8.190 nan 0.000 0.433 206 I N 3.806 124.281 120.570 -0.158 0.000 2.436 206 I HA 0.615 4.785 4.170 0.000 0.000 0.289 206 I C 0.816 176.831 176.117 -0.170 0.000 1.010 206 I CA -0.400 60.789 61.300 -0.184 0.000 1.098 206 I CB 2.085 39.955 38.000 -0.216 0.000 1.266 206 I HN 0.684 nan 8.210 nan 0.000 0.434 207 G N 5.005 113.683 108.800 -0.203 0.000 2.476 207 G HA2 0.619 4.579 3.960 0.000 0.000 0.286 207 G HA3 0.619 4.579 3.960 0.000 0.000 0.286 207 G C -0.828 173.984 174.900 -0.147 0.000 1.177 207 G CA -0.282 44.706 45.100 -0.186 0.000 0.870 207 G HN 0.357 nan 8.290 nan 0.000 0.528 208 V N 1.011 120.857 119.914 -0.113 0.000 2.760 208 V HA 0.538 4.658 4.120 0.000 0.000 0.309 208 V C -0.362 175.697 176.094 -0.059 0.000 1.077 208 V CA -0.710 61.544 62.300 -0.076 0.000 0.910 208 V CB 1.563 33.356 31.823 -0.049 0.000 1.008 208 V HN 0.869 nan 8.190 nan 0.000 0.424 209 Q N 1.514 121.287 119.800 -0.044 0.000 2.553 209 Q HA 0.793 5.133 4.340 0.000 0.000 0.293 209 Q C -0.637 175.379 176.000 0.026 0.000 1.038 209 Q CA -0.905 54.895 55.803 -0.004 0.000 0.777 209 Q CB 2.912 31.659 28.738 0.015 0.000 1.487 209 Q HN 0.921 nan 8.270 nan 0.000 0.426 210 A N 0.523 123.389 122.820 0.076 0.000 2.371 210 A HA 0.148 4.468 4.320 0.000 0.000 0.257 210 A C 0.622 178.327 177.584 0.202 0.000 1.089 210 A CA -0.076 52.023 52.037 0.103 0.000 0.794 210 A CB 0.261 19.319 19.000 0.096 0.000 1.029 210 A HN 0.854 nan 8.150 nan 0.000 0.488 211 E N 1.305 121.606 120.200 0.169 0.000 2.130 211 E HA -0.216 4.134 4.350 0.000 0.000 0.196 211 E C 1.009 177.831 176.600 0.370 0.000 0.998 211 E CA 1.534 58.087 56.400 0.255 0.000 0.806 211 E CB -0.071 29.714 29.700 0.141 0.000 0.738 211 E HN 0.715 nan 8.360 nan 0.000 0.459 212 N N 0.132 118.969 118.700 0.228 0.000 2.309 212 N HA -0.065 4.675 4.740 0.000 0.000 0.182 212 N C 0.034 175.632 175.510 0.147 0.000 1.018 212 N CA 0.517 53.665 53.050 0.164 0.000 0.876 212 N CB 0.661 39.202 38.487 0.090 0.000 0.972 212 N HN 0.001 nan 8.380 nan 0.000 0.434 213 V N 1.007 121.030 119.914 0.182 0.000 2.671 213 V HA 0.287 4.407 4.120 0.000 0.000 0.292 213 V C -1.939 174.253 176.094 0.163 0.000 1.115 213 V CA -0.702 61.671 62.300 0.122 0.000 0.918 213 V CB 1.054 32.900 31.823 0.038 0.000 1.036 213 V HN 0.544 nan 8.190 nan 0.000 0.445 214 H N 3.336 122.549 119.070 0.239 0.000 3.080 214 H HA 0.503 5.059 4.556 0.000 0.000 0.211 214 H C 0.856 176.176 175.328 -0.014 0.000 1.359 214 H CA -0.004 56.054 56.048 0.017 0.000 1.322 214 H CB 0.477 30.189 29.762 -0.082 0.000 2.164 214 H HN 0.622 nan 8.280 nan 0.000 0.526 215 G N 0.874 109.705 108.800 0.052 0.000 2.476 215 G HA2 -0.379 3.581 3.960 0.000 0.000 0.218 215 G HA3 -0.379 3.581 3.960 0.000 0.000 0.218 215 G C 1.428 176.312 174.900 -0.028 0.000 1.164 215 G CA 1.411 46.521 45.100 0.017 0.000 0.768 215 G HN 0.483 nan 8.290 nan 0.000 0.560 216 M N 1.487 121.063 119.600 -0.040 0.000 2.117 216 M HA 0.169 4.649 4.480 0.000 0.000 0.262 216 M C 2.685 178.928 176.300 -0.095 0.000 1.065 216 M CA 1.662 56.933 55.300 -0.048 0.000 1.114 216 M CB -0.529 32.037 32.600 -0.056 0.000 1.361 216 M HN 0.238 nan 8.290 nan 0.000 0.408 217 A N -0.325 122.397 122.820 -0.162 0.000 1.902 217 A HA 0.030 4.350 4.320 0.000 0.000 0.217 217 A C 2.376 179.583 177.584 -0.629 0.000 1.181 217 A CA 2.119 53.876 52.037 -0.466 0.000 0.623 217 A CB -1.473 17.285 19.000 -0.403 0.000 0.818 217 A HN 0.638 nan 8.150 nan 0.000 0.443 218 A N -0.503 122.228 122.820 -0.147 0.000 1.902 218 A HA -0.079 4.241 4.320 0.000 0.000 0.217 218 A C 2.447 180.004 177.584 -0.044 0.000 1.181 218 A CA 2.113 54.153 52.037 0.006 0.000 0.623 218 A CB -0.917 18.137 19.000 0.089 0.000 0.818 218 A HN 0.462 nan 8.150 nan 0.000 0.443 219 S N -1.638 113.991 115.700 -0.118 0.000 2.359 219 S HA -0.189 4.281 4.470 0.000 0.000 0.224 219 S C 1.834 176.402 174.600 -0.054 0.000 1.035 219 S CA 1.564 59.615 58.200 -0.248 0.000 1.018 219 S CB -0.600 62.273 63.200 -0.546 0.000 0.876 219 S HN 0.666 nan 8.310 nan 0.000 0.448 220 Y N 1.430 121.676 120.300 -0.091 0.000 2.097 220 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 220 Y C 2.102 178.034 175.900 0.054 0.000 1.152 220 Y CA 1.625 59.734 58.100 0.016 0.000 1.136 220 Y CB -0.608 37.739 38.460 -0.187 0.000 0.975 220 Y HN 0.240 nan 8.280 nan 0.000 0.498 221 Y N -0.734 119.672 120.300 0.177 0.000 2.274 221 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 221 Y C 2.669 178.577 175.900 0.013 0.000 1.145 221 Y CA 1.477 59.617 58.100 0.066 0.000 1.203 221 Y CB -1.522 36.988 38.460 0.083 0.000 0.984 221 Y HN 0.084 nan 8.280 nan 0.000 0.533 222 T N -1.710 112.931 114.554 0.146 0.000 2.851 222 T HA 0.176 4.526 4.350 0.000 0.000 0.262 222 T C 1.949 176.680 174.700 0.053 0.000 1.043 222 T CA 1.672 63.819 62.100 0.079 0.000 1.140 222 T CB -0.640 68.250 68.868 0.035 0.000 0.872 222 T HN 0.561 nan 8.240 nan 0.000 0.446 223 G N 1.691 110.531 108.800 0.065 0.000 2.201 223 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 223 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 223 G C -0.081 174.917 174.900 0.163 0.000 0.994 223 G CA 0.183 45.345 45.100 0.103 0.000 0.644 223 G HN 0.696 nan 8.290 nan 0.000 0.508 224 E N -0.463 119.765 120.200 0.047 0.000 2.449 224 E HA 0.689 5.039 4.350 0.000 0.000 0.278 224 E C -0.285 176.100 176.600 -0.359 0.000 0.992 224 E CA -1.427 54.959 56.400 -0.022 0.000 0.807 224 E CB 1.169 30.883 29.700 0.023 0.000 1.350 224 E HN 0.148 nan 8.360 nan 0.000 0.462 225 I N 1.502 121.821 120.570 -0.417 0.000 2.683 225 I HA 0.080 4.250 4.170 0.000 0.000 0.286 225 I C -0.335 175.650 176.117 -0.219 0.000 1.175 225 I CA 0.842 61.870 61.300 -0.454 0.000 1.429 225 I CB 0.414 38.279 38.000 -0.226 0.000 1.371 225 I HN 0.548 nan 8.210 nan 0.000 0.569 226 T N 3.749 118.186 114.554 -0.195 0.000 2.900 226 T HA 0.301 4.651 4.350 0.000 0.000 0.303 226 T C -0.333 174.337 174.700 -0.050 0.000 1.142 226 T CA -0.578 61.471 62.100 -0.086 0.000 1.007 226 T CB 1.968 70.802 68.868 -0.058 0.000 1.156 226 T HN 0.453 nan 8.240 nan 0.000 0.490 227 T N 2.046 116.592 114.554 -0.014 0.000 2.837 227 T HA 0.524 4.874 4.350 0.000 0.000 0.285 227 T C -0.913 173.807 174.700 0.034 0.000 0.984 227 T CA -0.310 61.790 62.100 -0.000 0.000 1.049 227 T CB 0.389 69.251 68.868 -0.009 0.000 0.947 227 T HN 0.704 nan 8.240 nan 0.000 0.472 228 H N 1.783 120.797 119.070 -0.092 0.000 2.877 228 H HA 0.666 5.222 4.556 0.000 0.000 0.347 228 H C -0.679 174.547 175.328 -0.171 0.000 1.042 228 H CA -0.784 55.173 56.048 -0.152 0.000 1.276 228 H CB 0.960 30.565 29.762 -0.263 0.000 1.681 228 H HN 0.561 nan 8.280 nan 0.000 0.521 229 R N 3.400 123.526 120.500 -0.624 0.000 2.633 229 R HA 0.188 4.528 4.340 0.000 0.000 0.256 229 R C -0.549 175.502 176.300 -0.415 0.000 1.131 229 R CA 0.313 56.167 56.100 -0.410 0.000 0.994 229 R CB 1.162 31.364 30.300 -0.164 0.000 1.261 229 R HN 0.876 nan 8.270 nan 0.000 0.446 230 T N -1.151 113.229 114.554 -0.291 0.000 3.151 230 T HA 0.223 4.573 4.350 0.000 0.000 0.239 230 T C 0.692 175.344 174.700 -0.079 0.000 0.979 230 T CA 0.641 62.644 62.100 -0.163 0.000 1.194 230 T CB 0.409 69.217 68.868 -0.100 0.000 0.982 230 T HN 0.435 nan 8.240 nan 0.000 0.428 231 T N -0.511 114.015 114.554 -0.046 0.000 2.681 231 T HA 0.610 4.961 4.350 0.000 0.000 0.296 231 T C 0.080 174.778 174.700 -0.004 0.000 1.157 231 T CA -0.080 62.009 62.100 -0.018 0.000 1.025 231 T CB 1.082 69.949 68.868 -0.002 0.000 1.441 231 T HN 0.553 nan 8.240 nan 0.000 0.504 232 G N 0.108 108.911 108.800 0.005 0.000 2.570 232 G HA2 0.516 4.476 3.960 0.000 0.000 0.276 232 G HA3 0.516 4.476 3.960 0.000 0.000 0.276 232 G C -0.315 174.599 174.900 0.024 0.000 1.346 232 G CA 0.313 45.421 45.100 0.012 0.000 1.034 232 G HN 0.843 nan 8.290 nan 0.000 0.512 233 T N -1.836 112.734 114.554 0.026 0.000 2.889 233 T HA 0.297 4.647 4.350 0.000 0.000 0.315 233 T C 1.306 176.025 174.700 0.031 0.000 1.291 233 T CA -0.707 61.414 62.100 0.035 0.000 1.028 233 T CB 1.101 69.996 68.868 0.045 0.000 1.235 233 T HN 0.243 nan 8.240 nan 0.000 0.491 234 L N 2.056 123.299 121.223 0.034 0.000 2.127 234 L HA 0.071 4.411 4.340 0.000 0.000 0.211 234 L C 2.204 179.095 176.870 0.035 0.000 1.089 234 L CA 1.466 56.326 54.840 0.034 0.000 0.757 234 L CB -0.434 41.646 42.059 0.036 0.000 0.899 234 L HN 0.782 nan 8.230 nan 0.000 0.434 235 A N 0.793 123.636 122.820 0.038 0.000 3.033 235 A HA -0.021 4.299 4.320 0.000 0.000 0.250 235 A C 1.440 179.043 177.584 0.031 0.000 1.633 235 A CA 0.029 52.089 52.037 0.038 0.000 1.290 235 A CB -0.755 18.269 19.000 0.040 0.000 1.048 235 A HN 0.522 nan 8.150 nan 0.000 0.648 236 D N 0.451 120.868 120.400 0.027 0.000 2.182 236 D HA -0.187 4.453 4.640 0.000 0.000 0.201 236 D C 1.530 177.836 176.300 0.011 0.000 0.986 236 D CA 1.474 55.484 54.000 0.017 0.000 0.847 236 D CB -0.503 40.307 40.800 0.017 0.000 0.942 236 D HN 0.392 nan 8.370 nan 0.000 0.467 237 G N 0.019 108.833 108.800 0.024 0.000 2.498 237 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 237 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 237 G C 1.293 176.208 174.900 0.025 0.000 1.119 237 G CA 0.725 45.842 45.100 0.028 0.000 0.766 237 G HN 0.434 nan 8.290 nan 0.000 0.552 238 C N 0.739 120.051 119.300 0.019 0.000 2.760 238 C HA 0.249 4.709 4.460 0.000 0.000 0.293 238 C C 0.467 175.451 174.990 -0.009 0.000 1.383 238 C CA -1.300 57.720 59.018 0.003 0.000 1.771 238 C CB -0.539 27.209 27.740 0.013 0.000 2.353 238 C HN 0.361 nan 8.230 nan 0.000 0.578 239 D N 2.038 122.429 120.400 -0.016 0.000 2.508 239 D HA 0.208 4.848 4.640 0.000 0.000 0.224 239 D C -0.519 175.749 176.300 -0.053 0.000 1.171 239 D CA 0.667 54.654 54.000 -0.022 0.000 1.006 239 D CB 0.200 40.988 40.800 -0.021 0.000 1.073 239 D HN 0.175 nan 8.370 nan 0.000 0.513 240 V N 3.005 122.891 119.914 -0.047 0.000 2.524 240 V HA 0.114 4.234 4.120 0.000 0.000 0.297 240 V C 1.320 177.393 176.094 -0.034 0.000 1.035 240 V CA -0.461 61.803 62.300 -0.061 0.000 0.867 240 V CB 1.463 33.215 31.823 -0.117 0.000 1.004 240 V HN 0.478 nan 8.190 nan 0.000 0.426 241 S N 3.944 119.635 115.700 -0.016 0.000 2.436 241 S HA 0.125 4.595 4.470 0.000 0.000 0.228 241 S C 0.825 175.425 174.600 -0.001 0.000 1.014 241 S CA 0.347 58.539 58.200 -0.012 0.000 0.950 241 S CB 0.224 63.415 63.200 -0.015 0.000 0.784 241 S HN 0.677 nan 8.310 nan 0.000 0.504 242 R N 1.695 122.202 120.500 0.011 0.000 2.533 242 R HA 0.467 4.808 4.340 0.000 0.000 0.288 242 R C -3.162 173.149 176.300 0.019 0.000 1.039 242 R CA -1.974 54.134 56.100 0.015 0.000 0.909 242 R CB 1.849 32.173 30.300 0.040 0.000 1.195 242 R HN 0.157 nan 8.270 nan 0.000 0.438 243 P HA 0.182 nan 4.420 nan 0.000 0.276 243 P C -0.167 177.208 177.300 0.124 0.000 1.261 243 P CA -0.247 62.838 63.100 -0.025 0.000 0.800 243 P CB 0.754 32.452 31.700 -0.004 0.000 1.066 244 G N 0.988 109.919 108.800 0.218 0.000 2.594 244 G HA2 -0.032 3.928 3.960 0.000 0.000 0.243 244 G HA3 -0.032 3.928 3.960 0.000 0.000 0.243 244 G C 0.951 175.991 174.900 0.234 0.000 1.229 244 G CA -0.398 44.910 45.100 0.347 0.000 0.843 244 G HN 0.445 nan 8.290 nan 0.000 0.578 245 N N 0.216 119.033 118.700 0.195 0.000 2.084 245 N HA -0.098 4.642 4.740 0.000 0.000 0.190 245 N C 2.402 178.007 175.510 0.160 0.000 1.030 245 N CA 0.854 54.006 53.050 0.170 0.000 0.849 245 N CB -0.220 38.341 38.487 0.123 0.000 1.012 245 N HN 0.472 nan 8.380 nan 0.000 0.423 246 L N 0.773 122.077 121.223 0.135 0.000 2.056 246 L HA -0.110 4.230 4.340 0.000 0.000 0.207 246 L C 2.565 179.490 176.870 0.092 0.000 1.078 246 L CA 1.597 56.495 54.840 0.098 0.000 0.749 246 L CB -1.207 40.906 42.059 0.089 0.000 0.901 246 L HN 0.323 nan 8.230 nan 0.000 0.433 247 T N -2.746 111.887 114.554 0.132 0.000 2.737 247 T HA -0.285 4.065 4.350 0.000 0.000 0.265 247 T C 1.894 176.649 174.700 0.091 0.000 1.038 247 T CA 1.238 63.399 62.100 0.102 0.000 1.144 247 T CB -0.783 68.154 68.868 0.114 0.000 0.866 247 T HN 0.309 nan 8.240 nan 0.000 0.434 248 Y N 2.256 122.581 120.300 0.040 0.000 2.181 248 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 248 Y C 2.547 178.471 175.900 0.040 0.000 1.146 248 Y CA 1.658 59.779 58.100 0.036 0.000 1.164 248 Y CB -0.574 37.908 38.460 0.037 0.000 0.982 248 Y HN 0.398 nan 8.280 nan 0.000 0.515 249 E N 0.085 120.200 120.200 -0.141 0.000 2.097 249 E HA -0.255 4.095 4.350 0.000 0.000 0.196 249 E C 2.083 178.561 176.600 -0.203 0.000 1.000 249 E CA 2.161 58.442 56.400 -0.197 0.000 0.804 249 E CB -0.369 29.310 29.700 -0.035 0.000 0.740 249 E HN 0.646 nan 8.360 nan 0.000 0.454 250 I N -0.060 120.441 120.570 -0.116 0.000 2.233 250 I HA -0.209 3.961 4.170 0.000 0.000 0.243 250 I C 2.379 178.438 176.117 -0.096 0.000 1.093 250 I CA 0.438 61.689 61.300 -0.081 0.000 1.380 250 I CB -0.072 37.908 38.000 -0.034 0.000 1.067 250 I HN 0.034 nan 8.210 nan 0.000 0.413 251 V N 1.916 121.770 119.914 -0.101 0.000 2.343 251 V HA -0.287 3.833 4.120 0.000 0.000 0.247 251 V C 2.686 178.765 176.094 -0.025 0.000 1.051 251 V CA 2.314 64.587 62.300 -0.045 0.000 1.036 251 V CB -0.921 30.910 31.823 0.013 0.000 0.654 251 V HN 0.529 nan 8.190 nan 0.000 0.451 252 R N 0.545 120.883 120.500 -0.270 0.000 2.127 252 R HA -0.194 4.146 4.340 0.000 0.000 0.238 252 R C 1.770 177.990 176.300 -0.134 0.000 1.134 252 R CA 1.954 57.886 56.100 -0.280 0.000 0.975 252 R CB -0.345 29.538 30.300 -0.695 0.000 0.865 252 R HN 0.477 nan 8.270 nan 0.000 0.447 253 E N 0.526 120.656 120.200 -0.117 0.000 2.216 253 E HA 0.064 4.414 4.350 0.000 0.000 0.192 253 E C 2.052 178.640 176.600 -0.021 0.000 0.973 253 E CA 0.610 56.971 56.400 -0.065 0.000 0.851 253 E CB 0.232 29.890 29.700 -0.070 0.000 0.804 253 E HN 0.426 nan 8.360 nan 0.000 0.477 254 L N 0.335 121.551 121.223 -0.012 0.000 2.537 254 L HA 0.173 4.513 4.340 0.000 0.000 0.224 254 L C 0.674 177.552 176.870 0.014 0.000 1.065 254 L CA 0.027 54.864 54.840 -0.004 0.000 0.860 254 L CB 0.660 42.706 42.059 -0.022 0.000 1.086 254 L HN -0.182 nan 8.230 nan 0.000 0.482 255 V N 1.196 121.136 119.914 0.043 0.000 2.530 255 V HA -0.007 4.113 4.120 0.000 0.000 0.282 255 V C 0.839 176.989 176.094 0.094 0.000 1.048 255 V CA 0.050 62.360 62.300 0.017 0.000 0.997 255 V CB 1.439 33.223 31.823 -0.065 0.000 0.987 255 V HN 0.226 nan 8.190 nan 0.000 0.477 256 D N 1.983 122.391 120.400 0.013 0.000 2.194 256 D HA 0.039 4.679 4.640 0.000 0.000 0.204 256 D C 0.282 176.646 176.300 0.107 0.000 0.964 256 D CA 1.109 55.142 54.000 0.055 0.000 0.846 256 D CB 0.586 41.373 40.800 -0.023 0.000 0.962 256 D HN 0.646 nan 8.370 nan 0.000 0.490 257 D N -1.157 119.215 120.400 -0.046 0.000 2.694 257 D HA 0.349 4.989 4.640 0.000 0.000 0.260 257 D C -1.587 174.494 176.300 -0.365 0.000 1.250 257 D CA -0.537 53.418 54.000 -0.075 0.000 0.763 257 D CB 1.721 42.551 40.800 0.050 0.000 1.311 257 D HN -0.212 nan 8.370 nan 0.000 0.420 258 I N 1.235 121.581 120.570 -0.374 0.000 2.499 258 I HA 0.451 4.621 4.170 0.000 0.000 0.288 258 I C -0.445 175.642 176.117 -0.050 0.000 1.048 258 I CA -0.961 60.157 61.300 -0.304 0.000 1.062 258 I CB 2.088 39.785 38.000 -0.505 0.000 1.238 258 I HN 0.048 nan 8.210 nan 0.000 0.426 259 V N 6.556 126.439 119.914 -0.052 0.000 2.667 259 V HA 0.510 4.630 4.120 0.000 0.000 0.308 259 V C -0.067 176.006 176.094 -0.034 0.000 1.048 259 V CA -0.685 61.614 62.300 -0.002 0.000 0.928 259 V CB 2.332 34.157 31.823 0.003 0.000 1.004 259 V HN 0.459 nan 8.190 nan 0.000 0.444 260 L N 4.251 125.451 121.223 -0.038 0.000 2.325 260 L HA 0.783 5.123 4.340 0.000 0.000 0.278 260 L C -0.451 176.405 176.870 -0.024 0.000 1.023 260 L CA -0.815 53.982 54.840 -0.071 0.000 0.811 260 L CB 1.837 43.799 42.059 -0.161 0.000 1.249 260 L HN 0.584 nan 8.230 nan 0.000 0.431 261 V N -0.718 119.195 119.914 -0.002 0.000 2.864 261 V HA 0.728 4.848 4.120 0.000 0.000 0.314 261 V C 0.125 176.240 176.094 0.036 0.000 1.073 261 V CA -0.675 61.636 62.300 0.020 0.000 0.956 261 V CB 1.655 33.494 31.823 0.027 0.000 1.023 261 V HN 0.848 nan 8.190 nan 0.000 0.435 262 S N 1.468 117.191 115.700 0.038 0.000 2.655 262 S HA 0.390 4.860 4.470 0.000 0.000 0.265 262 S C 0.742 175.371 174.600 0.048 0.000 1.240 262 S CA -0.260 57.968 58.200 0.046 0.000 0.986 262 S CB 1.106 64.330 63.200 0.040 0.000 0.985 262 S HN 0.810 nan 8.310 nan 0.000 0.562 263 E N 0.951 121.180 120.200 0.048 0.000 2.110 263 E HA -0.136 4.214 4.350 0.000 0.000 0.193 263 E C 1.397 178.022 176.600 0.041 0.000 0.988 263 E CA 1.233 57.660 56.400 0.045 0.000 0.804 263 E CB -0.498 29.227 29.700 0.042 0.000 0.745 263 E HN 0.667 nan 8.360 nan 0.000 0.458 264 D N 0.935 121.358 120.400 0.038 0.000 2.117 264 D HA -0.135 4.505 4.640 0.000 0.000 0.197 264 D C 1.834 178.159 176.300 0.041 0.000 0.987 264 D CA 0.875 54.897 54.000 0.036 0.000 0.829 264 D CB -0.134 40.685 40.800 0.031 0.000 0.961 264 D HN 0.329 nan 8.370 nan 0.000 0.460 265 E N 0.093 120.319 120.200 0.044 0.000 2.110 265 E HA -0.113 4.237 4.350 0.000 0.000 0.193 265 E C 2.311 178.948 176.600 0.062 0.000 0.988 265 E CA 0.441 56.872 56.400 0.051 0.000 0.804 265 E CB 0.022 29.750 29.700 0.047 0.000 0.745 265 E HN 0.316 nan 8.360 nan 0.000 0.458 266 I N 0.562 121.166 120.570 0.056 0.000 2.202 266 I HA -0.252 3.918 4.170 0.000 0.000 0.242 266 I C 2.699 178.853 176.117 0.062 0.000 1.091 266 I CA 0.929 62.265 61.300 0.060 0.000 1.368 266 I CB -0.219 37.812 38.000 0.052 0.000 1.058 266 I HN 0.011 nan 8.210 nan 0.000 0.410 267 R N 1.204 121.735 120.500 0.052 0.000 2.083 267 R HA -0.210 4.130 4.340 0.000 0.000 0.237 267 R C 2.136 178.469 176.300 0.054 0.000 1.137 267 R CA 1.998 58.126 56.100 0.048 0.000 0.951 267 R CB -0.209 30.114 30.300 0.038 0.000 0.851 267 R HN 0.334 nan 8.270 nan 0.000 0.434 268 N N 0.145 118.880 118.700 0.057 0.000 2.104 268 N HA -0.170 4.570 4.740 0.000 0.000 0.190 268 N C 1.734 177.301 175.510 0.095 0.000 1.024 268 N CA 1.640 54.728 53.050 0.063 0.000 0.853 268 N CB -0.511 38.011 38.487 0.060 0.000 1.008 268 N HN 0.183 nan 8.380 nan 0.000 0.424 269 S N 0.354 116.127 115.700 0.121 0.000 2.368 269 S HA -0.008 4.462 4.470 0.000 0.000 0.225 269 S C 1.930 176.633 174.600 0.172 0.000 1.030 269 S CA 0.877 59.190 58.200 0.188 0.000 0.999 269 S CB -0.059 63.242 63.200 0.169 0.000 0.844 269 S HN 0.216 nan 8.310 nan 0.000 0.459 270 M N 0.388 120.054 119.600 0.110 0.000 2.117 270 M HA -0.029 4.451 4.480 0.000 0.000 0.262 270 M C 2.045 178.387 176.300 0.070 0.000 1.065 270 M CA 1.410 56.762 55.300 0.087 0.000 1.114 270 M CB -0.490 32.146 32.600 0.061 0.000 1.361 270 M HN 0.350 nan 8.290 nan 0.000 0.408 271 I N 0.072 120.675 120.570 0.055 0.000 2.179 271 I HA -0.249 3.921 4.170 0.000 0.000 0.242 271 I C 2.727 178.845 176.117 0.002 0.000 1.088 271 I CA 1.292 62.606 61.300 0.023 0.000 1.357 271 I CB -0.536 37.474 38.000 0.017 0.000 1.051 271 I HN 0.246 nan 8.210 nan 0.000 0.409 272 A N 0.739 123.574 122.820 0.025 0.000 1.902 272 A HA -0.159 4.161 4.320 0.000 0.000 0.217 272 A C 2.305 179.877 177.584 -0.020 0.000 1.181 272 A CA 1.398 53.405 52.037 -0.051 0.000 0.623 272 A CB -0.856 18.159 19.000 0.026 0.000 0.818 272 A HN 0.364 nan 8.150 nan 0.000 0.443 273 L N -1.030 120.296 121.223 0.170 0.000 2.017 273 L HA -0.146 4.194 4.340 0.000 0.000 0.208 273 L C 2.533 179.449 176.870 0.076 0.000 1.073 273 L CA 1.634 56.603 54.840 0.215 0.000 0.745 273 L CB -0.279 41.908 42.059 0.213 0.000 0.894 273 L HN 0.525 nan 8.230 nan 0.000 0.432 274 I N -1.226 119.364 120.570 0.032 0.000 2.400 274 I HA -0.243 3.927 4.170 0.000 0.000 0.248 274 I C 2.450 178.544 176.117 -0.038 0.000 1.109 274 I CA 1.138 62.438 61.300 -0.001 0.000 1.425 274 I CB 0.114 38.116 38.000 0.002 0.000 1.094 274 I HN 0.314 nan 8.210 nan 0.000 0.425 275 Q N -0.090 119.672 119.800 -0.065 0.000 2.163 275 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 275 Q C 2.031 177.938 176.000 -0.156 0.000 0.954 275 Q CA 0.783 56.531 55.803 -0.092 0.000 0.851 275 Q CB 0.172 28.859 28.738 -0.084 0.000 0.928 275 Q HN 0.379 nan 8.270 nan 0.000 0.459 276 R N -0.216 120.122 120.500 -0.270 0.000 2.175 276 R HA 0.114 4.454 4.340 0.000 0.000 0.202 276 R C 0.807 176.912 176.300 -0.326 0.000 1.018 276 R CA 0.633 56.456 56.100 -0.463 0.000 1.029 276 R CB -0.074 29.544 30.300 -1.137 0.000 0.959 276 R HN 0.224 nan 8.270 nan 0.000 0.480 277 N N 0.435 119.035 118.700 -0.167 0.000 2.205 277 N HA -0.006 4.734 4.740 0.000 0.000 0.201 277 N C -0.466 175.058 175.510 0.024 0.000 1.128 277 N CA -0.076 52.983 53.050 0.015 0.000 0.867 277 N CB 0.414 39.027 38.487 0.211 0.000 0.996 277 N HN -0.192 nan 8.380 nan 0.000 0.503 278 K N -0.188 120.201 120.400 -0.019 0.000 3.071 278 K HA -0.133 4.187 4.320 0.000 0.000 0.265 278 K C -1.270 175.311 176.600 -0.032 0.000 1.060 278 K CA 0.367 56.639 56.287 -0.025 0.000 0.767 278 K CB -2.383 30.101 32.500 -0.027 0.000 1.241 278 K HN 0.040 nan 8.250 nan 0.000 0.486 279 V N 1.377 121.284 119.914 -0.012 0.000 2.448 279 V HA 0.411 4.531 4.120 0.000 0.000 0.295 279 V C 0.805 176.890 176.094 -0.015 0.000 1.025 279 V CA -0.812 61.462 62.300 -0.043 0.000 0.859 279 V CB 1.907 33.733 31.823 0.005 0.000 0.988 279 V HN 0.165 nan 8.190 nan 0.000 0.431 280 I N 4.118 124.665 120.570 -0.038 0.000 2.396 280 I HA 0.353 4.523 4.170 0.000 0.000 0.289 280 I C 0.464 176.586 176.117 0.008 0.000 1.056 280 I CA 0.629 61.922 61.300 -0.010 0.000 1.365 280 I CB 1.338 39.327 38.000 -0.017 0.000 1.407 280 I HN 0.630 nan 8.210 nan 0.000 0.509 281 T N 5.792 120.365 114.554 0.031 0.000 2.900 281 T HA 0.337 4.687 4.350 0.000 0.000 0.295 281 T C -0.442 174.285 174.700 0.046 0.000 1.044 281 T CA -0.753 61.376 62.100 0.049 0.000 0.995 281 T CB 1.160 70.069 68.868 0.067 0.000 1.072 281 T HN 0.713 nan 8.240 nan 0.000 0.473 282 E N 2.278 122.508 120.200 0.050 0.000 2.342 282 E HA 0.462 4.812 4.350 0.000 0.000 0.257 282 E C 1.430 178.061 176.600 0.051 0.000 1.150 282 E CA -0.433 55.995 56.400 0.046 0.000 0.926 282 E CB 0.292 30.019 29.700 0.045 0.000 1.074 282 E HN 0.653 nan 8.360 nan 0.000 0.449 283 G N 0.869 109.696 108.800 0.046 0.000 2.476 283 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 283 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 283 G C 1.514 176.445 174.900 0.051 0.000 1.164 283 G CA 1.182 46.310 45.100 0.047 0.000 0.768 283 G HN 0.650 nan 8.290 nan 0.000 0.560 284 A N 0.614 123.466 122.820 0.054 0.000 1.969 284 A HA 0.216 4.536 4.320 0.000 0.000 0.218 284 A C 2.651 180.275 177.584 0.067 0.000 1.169 284 A CA 1.896 53.969 52.037 0.059 0.000 0.635 284 A CB -0.813 18.229 19.000 0.071 0.000 0.810 284 A HN 0.575 nan 8.150 nan 0.000 0.445 285 G N -0.998 107.847 108.800 0.075 0.000 2.471 285 G HA2 0.137 4.097 3.960 0.000 0.000 0.219 285 G HA3 0.137 4.097 3.960 0.000 0.000 0.219 285 G C 1.336 176.270 174.900 0.057 0.000 1.125 285 G CA 1.018 46.165 45.100 0.079 0.000 0.775 285 G HN 0.767 nan 8.290 nan 0.000 0.548 286 A N -0.134 122.719 122.820 0.055 0.000 2.238 286 A HA 0.455 4.775 4.320 0.000 0.000 0.210 286 A C 2.161 179.772 177.584 0.045 0.000 1.179 286 A CA -0.077 51.993 52.037 0.056 0.000 0.827 286 A CB -0.064 18.981 19.000 0.074 0.000 0.856 286 A HN 0.303 nan 8.150 nan 0.000 0.488 287 L N -0.526 120.717 121.223 0.034 0.000 2.012 287 L HA -0.261 4.080 4.340 0.000 0.000 0.210 287 L C 3.108 179.984 176.870 0.009 0.000 1.073 287 L CA 1.462 56.316 54.840 0.024 0.000 0.748 287 L CB -0.489 41.578 42.059 0.014 0.000 0.891 287 L HN 0.452 nan 8.230 nan 0.000 0.431 288 A N -1.067 121.744 122.820 -0.015 0.000 1.877 288 A HA -0.251 4.069 4.320 0.000 0.000 0.216 288 A C 2.344 179.909 177.584 -0.032 0.000 1.186 288 A CA 1.974 53.988 52.037 -0.038 0.000 0.620 288 A CB -1.245 17.715 19.000 -0.065 0.000 0.822 288 A HN 0.574 nan 8.150 nan 0.000 0.443 289 C N -1.013 118.257 119.300 -0.050 0.000 2.432 289 C HA 0.134 4.594 4.460 0.000 0.000 0.280 289 C C 3.243 178.321 174.990 0.147 0.000 1.353 289 C CA 0.496 59.497 59.018 -0.028 0.000 1.766 289 C CB -1.370 26.266 27.740 -0.174 0.000 1.924 289 C HN 0.694 nan 8.230 nan 0.000 0.509 290 A N 0.591 123.473 122.820 0.104 0.000 1.930 290 A HA 0.091 4.411 4.320 0.000 0.000 0.217 290 A C 2.365 179.999 177.584 0.082 0.000 1.175 290 A CA 1.900 54.000 52.037 0.105 0.000 0.627 290 A CB -0.753 18.292 19.000 0.075 0.000 0.815 290 A HN 0.544 nan 8.150 nan 0.000 0.443 291 A N -0.087 122.765 122.820 0.054 0.000 1.898 291 A HA -0.021 4.299 4.320 0.000 0.000 0.216 291 A C 2.160 179.780 177.584 0.061 0.000 1.181 291 A CA 1.413 53.475 52.037 0.041 0.000 0.620 291 A CB -0.611 18.398 19.000 0.014 0.000 0.819 291 A HN 0.469 nan 8.150 nan 0.000 0.442 292 L N -0.672 120.598 121.223 0.078 0.000 1.989 292 L HA -0.207 4.134 4.340 0.000 0.000 0.211 292 L C 2.489 179.432 176.870 0.122 0.000 1.071 292 L CA 1.370 56.275 54.840 0.108 0.000 0.749 292 L CB -0.618 41.529 42.059 0.147 0.000 0.890 292 L HN 0.366 nan 8.230 nan 0.000 0.431 293 L N -0.407 120.911 121.223 0.157 0.000 2.291 293 L HA -0.112 4.228 4.340 0.000 0.000 0.214 293 L C 2.787 179.694 176.870 0.061 0.000 1.120 293 L CA 0.995 55.900 54.840 0.108 0.000 0.799 293 L CB -0.492 41.647 42.059 0.135 0.000 0.925 293 L HN 0.391 nan 8.230 nan 0.000 0.446 294 S N -0.499 115.238 115.700 0.062 0.000 2.423 294 S HA -0.037 4.433 4.470 0.000 0.000 0.231 294 S C 1.747 176.364 174.600 0.028 0.000 1.014 294 S CA 0.887 59.112 58.200 0.041 0.000 0.965 294 S CB 0.017 63.241 63.200 0.039 0.000 0.785 294 S HN 0.547 nan 8.310 nan 0.000 0.495 295 G N 1.231 110.050 108.800 0.031 0.000 2.213 295 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 295 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 295 G C 0.795 175.709 174.900 0.022 0.000 0.991 295 G CA 0.349 45.461 45.100 0.020 0.000 0.629 295 G HN 0.549 nan 8.290 nan 0.000 0.517 296 K N -0.151 120.267 120.400 0.031 0.000 2.439 296 K HA 0.316 4.636 4.320 0.000 0.000 0.197 296 K C 1.748 178.388 176.600 0.067 0.000 1.041 296 K CA 0.812 57.120 56.287 0.036 0.000 0.970 296 K CB -0.040 32.479 32.500 0.032 0.000 0.773 296 K HN 0.475 nan 8.250 nan 0.000 0.479 297 L N 0.248 121.520 121.223 0.083 0.000 2.857 297 L HA 0.081 4.421 4.340 0.000 0.000 0.249 297 L C 0.587 177.515 176.870 0.097 0.000 1.172 297 L CA -0.253 54.681 54.840 0.156 0.000 0.980 297 L CB 0.245 42.387 42.059 0.138 0.000 1.299 297 L HN -0.007 nan 8.230 nan 0.000 0.535 298 D N 0.732 121.151 120.400 0.032 0.000 2.133 298 D HA -0.205 4.435 4.640 0.000 0.000 0.195 298 D C 2.318 178.603 176.300 -0.025 0.000 0.997 298 D CA 2.011 56.014 54.000 0.005 0.000 0.840 298 D CB 0.050 40.844 40.800 -0.010 0.000 0.947 298 D HN 0.349 nan 8.370 nan 0.000 0.452 299 S N -0.432 115.210 115.700 -0.095 0.000 2.423 299 S HA -0.162 4.308 4.470 0.000 0.000 0.231 299 S C 1.753 176.250 174.600 -0.172 0.000 1.014 299 S CA 0.801 58.903 58.200 -0.163 0.000 0.965 299 S CB -0.423 62.627 63.200 -0.250 0.000 0.785 299 S HN 0.361 nan 8.310 nan 0.000 0.495 300 H N 1.669 120.740 119.070 0.002 0.000 2.403 300 H HA 0.217 4.773 4.556 0.000 0.000 0.298 300 H C 2.268 177.598 175.328 0.003 0.000 1.059 300 H CA 1.560 57.608 56.048 0.002 0.000 1.363 300 H CB -0.105 29.657 29.762 0.000 0.000 1.410 300 H HN 0.678 nan 8.280 nan 0.000 0.528 301 I N -1.090 119.551 120.570 0.119 0.000 3.708 301 I HA 0.127 4.297 4.170 0.000 0.000 0.302 301 I C 0.313 176.456 176.117 0.044 0.000 1.255 301 I CA 0.031 61.378 61.300 0.078 0.000 1.362 301 I CB 0.035 38.078 38.000 0.072 0.000 1.100 301 I HN -0.125 nan 8.210 nan 0.000 0.434 302 Q N 3.000 122.815 119.800 0.025 0.000 2.311 302 Q HA 0.095 4.435 4.340 0.000 0.000 0.272 302 Q C -0.199 175.807 176.000 0.010 0.000 1.012 302 Q CA 0.050 55.858 55.803 0.009 0.000 0.891 302 Q CB 0.307 29.042 28.738 -0.005 0.000 1.201 302 Q HN 0.381 nan 8.270 nan 0.000 0.391 303 N N 1.408 120.113 118.700 0.007 0.000 2.714 303 N HA -0.187 4.553 4.740 0.000 0.000 0.250 303 N C -0.921 174.599 175.510 0.017 0.000 1.117 303 N CA 1.155 54.210 53.050 0.008 0.000 0.719 303 N CB -0.511 37.978 38.487 0.003 0.000 1.081 303 N HN 0.531 nan 8.380 nan 0.000 0.557 304 R N 0.187 120.704 120.500 0.028 0.000 2.922 304 R HA 0.464 4.804 4.340 0.000 0.000 0.256 304 R C 0.084 176.419 176.300 0.059 0.000 1.138 304 R CA -0.680 55.441 56.100 0.036 0.000 0.995 304 R CB 1.287 31.611 30.300 0.040 0.000 1.226 304 R HN -0.025 nan 8.270 nan 0.000 0.481 305 K N 1.372 121.810 120.400 0.062 0.000 2.265 305 K HA 0.353 4.673 4.320 0.000 0.000 0.267 305 K C -0.646 176.008 176.600 0.090 0.000 0.994 305 K CA -0.330 56.032 56.287 0.125 0.000 0.860 305 K CB 1.770 34.305 32.500 0.059 0.000 1.099 305 K HN 0.675 nan 8.250 nan 0.000 0.448 306 T N -1.370 113.281 114.554 0.162 0.000 2.881 306 T HA 0.408 4.758 4.350 0.000 0.000 0.290 306 T C -0.379 174.396 174.700 0.125 0.000 1.000 306 T CA -0.812 61.340 62.100 0.088 0.000 0.978 306 T CB 1.310 70.213 68.868 0.058 0.000 0.997 306 T HN 0.109 nan 8.240 nan 0.000 0.443 307 V N 3.529 123.456 119.914 0.022 0.000 2.394 307 V HA 0.659 4.779 4.120 0.000 0.000 0.282 307 V C 0.454 176.517 176.094 -0.051 0.000 1.031 307 V CA -0.718 61.579 62.300 -0.004 0.000 0.881 307 V CB 1.563 33.339 31.823 -0.077 0.000 0.982 307 V HN 1.156 nan 8.190 nan 0.000 0.451 308 S N 5.858 121.512 115.700 -0.077 0.000 2.433 308 S HA 0.606 5.076 4.470 0.000 0.000 0.310 308 S C -0.640 173.893 174.600 -0.112 0.000 1.097 308 S CA -0.771 57.361 58.200 -0.113 0.000 1.103 308 S CB 1.090 64.184 63.200 -0.177 0.000 0.992 308 S HN 0.410 nan 8.310 nan 0.000 0.469 309 I N 4.006 124.519 120.570 -0.095 0.000 2.379 309 I HA 0.217 4.387 4.170 0.000 0.000 0.290 309 I C 0.154 176.252 176.117 -0.032 0.000 1.063 309 I CA -0.622 60.633 61.300 -0.075 0.000 1.351 309 I CB 0.060 37.999 38.000 -0.102 0.000 1.410 309 I HN 0.724 nan 8.210 nan 0.000 0.505 310 I N 6.457 127.037 120.570 0.017 0.000 2.256 310 I HA 0.025 4.195 4.170 0.000 0.000 0.294 310 I C 1.489 177.685 176.117 0.132 0.000 1.127 310 I CA -0.015 61.337 61.300 0.088 0.000 1.247 310 I CB 0.488 38.596 38.000 0.180 0.000 1.460 310 I HN 0.641 nan 8.210 nan 0.000 0.511 311 S N 3.454 119.234 115.700 0.132 0.000 2.461 311 S HA 0.146 4.616 4.470 0.000 0.000 0.228 311 S C 0.886 175.663 174.600 0.294 0.000 1.005 311 S CA 0.197 58.545 58.200 0.247 0.000 0.942 311 S CB 0.255 63.605 63.200 0.249 0.000 0.776 311 S HN 0.679 nan 8.310 nan 0.000 0.514 312 G N -1.313 107.594 108.800 0.178 0.000 2.673 312 G HA2 0.518 4.478 3.960 0.000 0.000 0.292 312 G HA3 0.518 4.478 3.960 0.000 0.000 0.292 312 G C -0.272 174.680 174.900 0.087 0.000 1.450 312 G CA -0.271 44.901 45.100 0.121 0.000 0.837 312 G HN 0.409 nan 8.290 nan 0.000 0.505 313 G N -0.271 108.567 108.800 0.065 0.000 4.238 313 G HA2 0.205 4.165 3.960 0.000 0.000 0.292 313 G HA3 0.205 4.165 3.960 0.000 0.000 0.292 313 G C -0.085 174.836 174.900 0.036 0.000 1.036 313 G CA -0.341 44.786 45.100 0.046 0.000 0.812 313 G HN 0.364 nan 8.290 nan 0.000 0.489 314 N N 1.582 120.304 118.700 0.037 0.000 2.968 314 N HA 0.318 5.058 4.740 0.000 0.000 0.271 314 N C -1.024 174.503 175.510 0.028 0.000 1.174 314 N CA 0.082 53.151 53.050 0.032 0.000 1.096 314 N CB 1.093 39.599 38.487 0.032 0.000 1.403 314 N HN 0.417 nan 8.380 nan 0.000 0.522 315 I N 0.008 120.592 120.570 0.024 0.000 2.656 315 I HA 0.240 4.410 4.170 0.000 0.000 0.292 315 I C -0.955 175.171 176.117 0.015 0.000 1.144 315 I CA -0.809 60.504 61.300 0.021 0.000 1.038 315 I CB 1.838 39.852 38.000 0.024 0.000 1.244 315 I HN -0.004 nan 8.210 nan 0.000 0.420 316 D N 6.544 126.951 120.400 0.013 0.000 2.399 316 D HA 0.131 4.771 4.640 0.000 0.000 0.241 316 D C 1.234 177.538 176.300 0.007 0.000 1.133 316 D CA 0.063 54.068 54.000 0.008 0.000 0.890 316 D CB 1.516 42.320 40.800 0.007 0.000 1.201 316 D HN 0.502 nan 8.370 nan 0.000 0.432 317 L N 1.323 122.548 121.223 0.003 0.000 2.131 317 L HA -0.224 4.116 4.340 0.000 0.000 0.210 317 L C 2.478 179.350 176.870 0.003 0.000 1.092 317 L CA 1.184 56.025 54.840 0.002 0.000 0.759 317 L CB -0.435 41.623 42.059 -0.001 0.000 0.903 317 L HN 0.406 nan 8.230 nan 0.000 0.435 318 S N -0.055 115.647 115.700 0.003 0.000 2.370 318 S HA -0.273 4.197 4.470 0.000 0.000 0.226 318 S C 2.072 176.676 174.600 0.006 0.000 1.033 318 S CA 1.250 59.452 58.200 0.004 0.000 1.011 318 S CB -0.355 62.847 63.200 0.003 0.000 0.852 318 S HN 0.278 nan 8.310 nan 0.000 0.457 319 R N 1.362 121.867 120.500 0.008 0.000 2.090 319 R HA 0.152 4.492 4.340 0.000 0.000 0.228 319 R C 2.112 178.420 176.300 0.013 0.000 1.110 319 R CA 1.414 57.521 56.100 0.011 0.000 0.973 319 R CB -1.323 28.985 30.300 0.014 0.000 0.869 319 R HN 0.364 nan 8.270 nan 0.000 0.440 320 V N 0.251 120.172 119.914 0.012 0.000 2.332 320 V HA -0.254 3.867 4.120 0.000 0.000 0.248 320 V C 2.084 178.184 176.094 0.009 0.000 1.055 320 V CA 2.238 64.545 62.300 0.012 0.000 1.038 320 V CB -0.546 31.283 31.823 0.009 0.000 0.651 320 V HN 0.360 nan 8.190 nan 0.000 0.450 321 S N -0.648 115.056 115.700 0.006 0.000 2.368 321 S HA -0.253 4.217 4.470 0.000 0.000 0.224 321 S C 1.967 176.571 174.600 0.006 0.000 1.029 321 S CA 1.485 59.688 58.200 0.004 0.000 0.988 321 S CB -0.309 62.892 63.200 0.002 0.000 0.838 321 S HN 0.680 nan 8.310 nan 0.000 0.462 322 Q N 0.513 120.318 119.800 0.008 0.000 2.061 322 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 322 Q C 2.122 178.129 176.000 0.012 0.000 0.984 322 Q CA 1.393 57.202 55.803 0.009 0.000 0.846 322 Q CB -0.355 28.390 28.738 0.010 0.000 0.902 322 Q HN 0.525 nan 8.270 nan 0.000 0.421 323 I N 0.137 120.715 120.570 0.014 0.000 2.277 323 I HA -0.179 3.991 4.170 0.000 0.000 0.243 323 I C 2.367 178.494 176.117 0.017 0.000 1.094 323 I CA 1.526 62.837 61.300 0.018 0.000 1.393 323 I CB -0.186 37.828 38.000 0.022 0.000 1.078 323 I HN 0.300 nan 8.210 nan 0.000 0.417 324 T N -2.007 112.555 114.554 0.014 0.000 3.060 324 T HA 0.254 4.604 4.350 0.000 0.000 0.249 324 T C 0.954 175.658 174.700 0.005 0.000 1.079 324 T CA 0.032 62.139 62.100 0.011 0.000 1.013 324 T CB -0.303 68.570 68.868 0.010 0.000 0.975 324 T HN 0.237 nan 8.240 nan 0.000 0.518 325 G N 0.000 108.803 108.800 0.005 0.000 5.446 325 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 325 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 325 G CA 0.000 45.101 45.100 0.002 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925