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 3p8z_1_A DATA FIRST_RESID 6 DATA SEQUENCE GETLGEKWKK KLNQLSRKEF DLYKKSGITE VDRTEAKEGL KRGETTHHAV DATA SEQUENCE SRGSAKLQWF VERNMVIPEG RVIDLGCGRG GWSYYCAGLK KVTEVRGYTK DATA SEQUENCE GGPGHEEPVP MSTYGWNIVK LMSGKDVFYL PPEKCDTLLC DIGESSPSPT DATA SEQUENCE VEESRTIRVL KMVEPWLKNN QFCIKVLNPY MPTVIEHLER LQRKHGGMLV DATA SEQUENCE RNPLSRNSTH EMYWISNGTG NIVSSVNMVS RLLLNRFTMT HRRPTIEKDV DATA SEQUENCE DLGAGTR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 174.922 174.900 0.036 0.000 0.946 6 G CA 0.000 45.124 45.100 0.039 0.000 0.502 7 E N 2.022 122.245 120.200 0.039 0.000 2.158 7 E HA 0.521 4.870 4.350 -0.001 0.000 0.271 7 E C 0.181 176.815 176.600 0.056 0.000 0.911 7 E CA -0.317 56.113 56.400 0.050 0.000 0.767 7 E CB 1.438 31.163 29.700 0.041 0.000 1.120 7 E HN 0.452 nan 8.360 nan 0.000 0.405 8 T N 1.124 115.724 114.554 0.077 0.000 2.860 8 T HA 0.112 4.461 4.350 -0.001 0.000 0.299 8 T C 1.665 176.393 174.700 0.047 0.000 1.045 8 T CA -0.506 61.639 62.100 0.075 0.000 1.071 8 T CB 0.654 69.597 68.868 0.126 0.000 0.985 8 T HN 0.545 nan 8.240 nan 0.000 0.537 9 L N 1.807 123.057 121.223 0.044 0.000 2.043 9 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 9 L C 3.044 179.921 176.870 0.012 0.000 1.075 9 L CA 1.857 56.726 54.840 0.049 0.000 0.752 9 L CB -1.201 40.895 42.059 0.062 0.000 0.891 9 L HN 1.020 nan 8.230 nan 0.000 0.432 10 G N -0.679 108.027 108.800 -0.155 0.000 2.440 10 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 10 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 10 G C 1.433 175.954 174.900 -0.630 0.000 1.154 10 G CA 0.733 45.408 45.100 -0.708 0.000 0.767 10 G HN 0.428 nan 8.290 nan 0.000 0.552 11 E N 0.209 120.257 120.200 -0.253 0.000 2.153 11 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 11 E C 2.563 179.182 176.600 0.032 0.000 0.988 11 E CA 0.730 57.143 56.400 0.022 0.000 0.811 11 E CB 0.035 29.810 29.700 0.125 0.000 0.746 11 E HN 0.303 nan 8.360 nan 0.000 0.466 12 K N 0.157 120.583 120.400 0.044 0.000 2.057 12 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 12 K C 1.862 178.520 176.600 0.096 0.000 1.050 12 K CA 1.012 57.332 56.287 0.056 0.000 0.935 12 K CB -0.479 32.062 32.500 0.069 0.000 0.715 12 K HN 0.262 nan 8.250 nan 0.000 0.439 13 W N 3.254 124.566 121.300 0.020 0.000 2.318 13 W HA -0.301 4.358 4.660 -0.002 0.000 0.313 13 W C 2.211 178.823 176.519 0.155 0.000 1.221 13 W CA 2.174 59.615 57.345 0.160 0.000 1.266 13 W CB -0.208 29.323 29.460 0.119 0.000 1.150 13 W HN -0.025 nan 8.180 nan 0.000 0.496 14 K N 0.958 121.259 120.400 -0.165 0.000 2.057 14 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 14 K C 2.034 178.457 176.600 -0.295 0.000 1.049 14 K CA 2.084 58.127 56.287 -0.407 0.000 0.931 14 K CB -0.552 31.965 32.500 0.028 0.000 0.714 14 K HN 0.147 nan 8.250 nan 0.000 0.440 15 K N 0.375 120.678 120.400 -0.161 0.000 2.032 15 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 15 K C 2.112 178.572 176.600 -0.233 0.000 1.048 15 K CA 1.497 57.695 56.287 -0.149 0.000 0.927 15 K CB -0.129 32.315 32.500 -0.094 0.000 0.712 15 K HN 0.074 nan 8.250 nan 0.000 0.441 16 K N 0.838 121.048 120.400 -0.316 0.000 2.032 16 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 16 K C 2.212 178.478 176.600 -0.556 0.000 1.048 16 K CA 0.997 56.958 56.287 -0.543 0.000 0.927 16 K CB -0.371 31.605 32.500 -0.873 0.000 0.712 16 K HN 0.060 nan 8.250 nan 0.000 0.441 17 L N 2.143 123.099 121.223 -0.445 0.000 2.042 17 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 17 L C 1.600 178.392 176.870 -0.130 0.000 1.076 17 L CA 1.743 56.437 54.840 -0.242 0.000 0.749 17 L CB -0.515 41.286 42.059 -0.430 0.000 0.893 17 L HN 0.138 nan 8.230 nan 0.000 0.432 18 N N -0.618 117.974 118.700 -0.180 0.000 2.396 18 N HA -0.144 4.596 4.740 -0.001 0.000 0.180 18 N C 1.757 177.198 175.510 -0.116 0.000 1.028 18 N CA 0.946 53.922 53.050 -0.123 0.000 0.893 18 N CB -0.085 38.332 38.487 -0.116 0.000 0.967 18 N HN 0.585 nan 8.380 nan 0.000 0.440 19 Q N 0.063 119.771 119.800 -0.153 0.000 2.230 19 Q HA 0.094 4.433 4.340 -0.001 0.000 0.202 19 Q C 0.246 176.180 176.000 -0.111 0.000 0.963 19 Q CA 0.198 55.916 55.803 -0.140 0.000 0.866 19 Q CB 0.170 28.797 28.738 -0.185 0.000 0.931 19 Q HN 0.328 nan 8.270 nan 0.000 0.452 20 L N 2.362 123.525 121.223 -0.100 0.000 2.559 20 L HA -0.038 4.301 4.340 -0.001 0.000 0.282 20 L C 0.810 177.690 176.870 0.015 0.000 1.232 20 L CA -0.423 54.406 54.840 -0.020 0.000 0.885 20 L CB 0.091 42.202 42.059 0.087 0.000 1.131 20 L HN 0.188 nan 8.230 nan 0.000 0.498 21 S N 3.553 119.265 115.700 0.021 0.000 2.580 21 S HA 0.044 4.513 4.470 -0.001 0.000 0.266 21 S C 1.170 175.817 174.600 0.078 0.000 1.354 21 S CA -0.310 57.905 58.200 0.025 0.000 1.008 21 S CB 0.962 64.174 63.200 0.021 0.000 0.898 21 S HN 0.741 nan 8.310 nan 0.000 0.555 22 R N 1.263 121.790 120.500 0.046 0.000 2.096 22 R HA -0.164 4.175 4.340 -0.001 0.000 0.240 22 R C 2.392 178.786 176.300 0.156 0.000 1.139 22 R CA 1.992 58.142 56.100 0.083 0.000 0.952 22 R CB -0.463 29.850 30.300 0.021 0.000 0.854 22 R HN 0.870 nan 8.270 nan 0.000 0.436 23 K N 0.568 121.026 120.400 0.097 0.000 2.032 23 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 23 K C 1.761 178.430 176.600 0.115 0.000 1.048 23 K CA 2.111 58.450 56.287 0.087 0.000 0.927 23 K CB -0.042 32.487 32.500 0.049 0.000 0.712 23 K HN 0.320 nan 8.250 nan 0.000 0.441 24 E N -0.416 119.860 120.200 0.126 0.000 2.110 24 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 24 E C 1.854 178.594 176.600 0.232 0.000 0.988 24 E CA 1.212 57.702 56.400 0.149 0.000 0.804 24 E CB -0.197 29.570 29.700 0.112 0.000 0.745 24 E HN 0.345 nan 8.360 nan 0.000 0.458 25 F N 2.305 122.322 119.950 0.112 0.000 2.113 25 F HA -0.189 4.337 4.527 -0.002 0.000 0.297 25 F C 1.766 177.676 175.800 0.183 0.000 1.103 25 F CA 1.532 59.633 58.000 0.168 0.000 1.248 25 F CB 0.052 39.114 39.000 0.103 0.000 0.999 25 F HN -0.127 nan 8.300 nan 0.000 0.475 26 D N 0.597 121.155 120.400 0.264 0.000 2.178 26 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 26 D C 2.420 178.732 176.300 0.020 0.000 0.980 26 D CA 1.340 55.413 54.000 0.123 0.000 0.842 26 D CB -0.398 40.486 40.800 0.141 0.000 0.948 26 D HN 0.352 nan 8.370 nan 0.000 0.472 27 L N -0.410 120.841 121.223 0.047 0.000 2.056 27 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 27 L C 2.474 179.465 176.870 0.202 0.000 1.078 27 L CA 0.883 55.740 54.840 0.029 0.000 0.749 27 L CB -0.450 41.632 42.059 0.038 0.000 0.901 27 L HN 0.052 nan 8.230 nan 0.000 0.433 28 Y N 1.635 121.957 120.300 0.036 0.000 2.224 28 Y HA -0.293 4.256 4.550 -0.002 0.000 0.289 28 Y C 2.629 178.472 175.900 -0.096 0.000 1.146 28 Y CA 1.853 59.955 58.100 0.003 0.000 1.182 28 Y CB -0.066 38.412 38.460 0.030 0.000 0.983 28 Y HN 0.141 nan 8.280 nan 0.000 0.524 29 K N 0.145 120.369 120.400 -0.293 0.000 2.211 29 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 29 K C 1.273 177.689 176.600 -0.306 0.000 1.050 29 K CA 1.761 57.799 56.287 -0.414 0.000 0.945 29 K CB -0.228 31.999 32.500 -0.455 0.000 0.732 29 K HN 0.274 nan 8.250 nan 0.000 0.451 30 K N 1.226 121.525 120.400 -0.167 0.000 2.373 30 K HA 0.109 4.428 4.320 -0.001 0.000 0.202 30 K C -0.091 176.404 176.600 -0.175 0.000 1.025 30 K CA -0.164 56.057 56.287 -0.110 0.000 1.115 30 K CB 1.022 33.530 32.500 0.014 0.000 0.858 30 K HN 0.012 nan 8.250 nan 0.000 0.525 31 S N 0.754 116.296 115.700 -0.262 0.000 2.466 31 S HA 0.189 4.658 4.470 -0.001 0.000 0.286 31 S C 1.156 175.554 174.600 -0.336 0.000 1.221 31 S CA 0.872 58.842 58.200 -0.384 0.000 1.091 31 S CB -0.186 62.862 63.200 -0.254 0.000 0.956 31 S HN 0.661 nan 8.310 nan 0.000 0.501 32 G N 4.079 112.690 108.800 -0.316 0.000 2.162 32 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 32 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 32 G C 0.277 175.059 174.900 -0.197 0.000 0.976 32 G CA 0.491 45.456 45.100 -0.224 0.000 0.655 32 G HN 1.130 nan 8.290 nan 0.000 0.533 33 I N -1.640 118.806 120.570 -0.207 0.000 3.276 33 I HA 0.770 4.939 4.170 -0.001 0.000 0.306 33 I C 0.437 176.462 176.117 -0.152 0.000 1.060 33 I CA -0.502 60.685 61.300 -0.188 0.000 1.133 33 I CB 0.948 38.832 38.000 -0.192 0.000 1.473 33 I HN -0.003 nan 8.210 nan 0.000 0.649 34 T N 1.915 116.374 114.554 -0.158 0.000 2.902 34 T HA 0.493 4.842 4.350 -0.001 0.000 0.283 34 T C -0.636 173.993 174.700 -0.117 0.000 1.009 34 T CA -0.513 61.510 62.100 -0.127 0.000 1.051 34 T CB 1.149 69.934 68.868 -0.139 0.000 0.999 34 T HN 0.842 nan 8.240 nan 0.000 0.474 35 E N -0.147 120.006 120.200 -0.080 0.000 2.392 35 E HA 0.568 4.917 4.350 -0.001 0.000 0.279 35 E C -1.027 175.550 176.600 -0.038 0.000 0.964 35 E CA -1.192 55.171 56.400 -0.062 0.000 0.777 35 E CB 1.417 31.088 29.700 -0.048 0.000 1.249 35 E HN 0.449 nan 8.360 nan 0.000 0.449 36 V N -0.282 119.615 119.914 -0.028 0.000 2.686 36 V HA 0.372 4.492 4.120 -0.001 0.000 0.295 36 V C 0.008 176.100 176.094 -0.003 0.000 1.057 36 V CA -0.655 61.638 62.300 -0.011 0.000 1.012 36 V CB 1.428 33.248 31.823 -0.004 0.000 1.006 36 V HN 0.813 nan 8.190 nan 0.000 0.477 37 D N 3.171 123.573 120.400 0.003 0.000 2.344 37 D HA 0.208 4.847 4.640 -0.001 0.000 0.253 37 D C 0.909 177.216 176.300 0.012 0.000 1.255 37 D CA -0.184 53.819 54.000 0.006 0.000 0.894 37 D CB 0.802 41.605 40.800 0.005 0.000 1.067 37 D HN 0.523 nan 8.370 nan 0.000 0.492 38 R N 2.536 123.041 120.500 0.009 0.000 2.310 38 R HA 0.039 4.379 4.340 -0.001 0.000 0.202 38 R C 1.433 177.731 176.300 -0.003 0.000 0.933 38 R CA 0.095 56.201 56.100 0.010 0.000 1.054 38 R CB -0.278 30.028 30.300 0.009 0.000 0.985 38 R HN 0.454 nan 8.270 nan 0.000 0.489 39 T N 1.211 115.763 114.554 -0.003 0.000 2.607 39 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 39 T C 1.681 176.366 174.700 -0.026 0.000 1.049 39 T CA 1.799 63.892 62.100 -0.012 0.000 1.162 39 T CB -0.028 68.837 68.868 -0.005 0.000 0.863 39 T HN 0.425 nan 8.240 nan 0.000 0.424 40 E N 0.798 120.994 120.200 -0.008 0.000 2.051 40 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 40 E C 2.426 178.966 176.600 -0.100 0.000 0.991 40 E CA 1.056 57.455 56.400 -0.003 0.000 0.799 40 E CB -0.247 29.488 29.700 0.058 0.000 0.748 40 E HN 0.464 nan 8.360 nan 0.000 0.449 41 A N 1.308 124.079 122.820 -0.081 0.000 1.877 41 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 41 A C 2.073 179.484 177.584 -0.287 0.000 1.186 41 A CA 1.792 53.693 52.037 -0.226 0.000 0.620 41 A CB -0.417 18.589 19.000 0.010 0.000 0.822 41 A HN 0.167 nan 8.150 nan 0.000 0.443 42 K N -0.653 119.665 120.400 -0.136 0.000 2.032 42 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 42 K C 2.181 178.704 176.600 -0.128 0.000 1.048 42 K CA 1.637 57.862 56.287 -0.103 0.000 0.927 42 K CB -0.179 32.290 32.500 -0.051 0.000 0.712 42 K HN 0.700 nan 8.250 nan 0.000 0.441 43 E N 0.148 120.272 120.200 -0.127 0.000 2.058 43 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 43 E C 2.119 178.633 176.600 -0.144 0.000 0.997 43 E CA 1.370 57.707 56.400 -0.104 0.000 0.801 43 E CB -0.183 29.477 29.700 -0.067 0.000 0.746 43 E HN 0.392 nan 8.360 nan 0.000 0.450 44 G N 1.296 109.920 108.800 -0.293 0.000 2.491 44 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 44 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 44 G C 1.587 176.364 174.900 -0.205 0.000 1.180 44 G CA 1.101 46.004 45.100 -0.328 0.000 0.774 44 G HN 0.227 nan 8.290 nan 0.000 0.562 45 L N -0.038 121.032 121.223 -0.255 0.000 2.083 45 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 45 L C 2.873 179.708 176.870 -0.059 0.000 1.083 45 L CA 1.179 55.956 54.840 -0.105 0.000 0.752 45 L CB -0.324 41.685 42.059 -0.083 0.000 0.899 45 L HN 0.138 nan 8.230 nan 0.000 0.433 46 K N 0.216 120.578 120.400 -0.064 0.000 2.152 46 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 46 K C 1.940 178.524 176.600 -0.026 0.000 1.048 46 K CA 1.281 57.546 56.287 -0.037 0.000 0.933 46 K CB -0.027 32.452 32.500 -0.035 0.000 0.721 46 K HN 0.327 nan 8.250 nan 0.000 0.447 47 R N -0.824 119.659 120.500 -0.028 0.000 2.317 47 R HA 0.054 4.393 4.340 -0.001 0.000 0.208 47 R C 0.818 177.116 176.300 -0.003 0.000 0.914 47 R CA 0.492 56.586 56.100 -0.011 0.000 1.060 47 R CB 0.653 30.951 30.300 -0.004 0.000 1.015 47 R HN 0.310 nan 8.270 nan 0.000 0.498 48 G N 1.799 110.595 108.800 -0.006 0.000 2.143 48 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 48 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 48 G C -0.294 174.611 174.900 0.008 0.000 0.991 48 G CA -0.113 44.985 45.100 -0.003 0.000 0.689 48 G HN 0.404 nan 8.290 nan 0.000 0.522 49 E N -0.283 119.939 120.200 0.037 0.000 2.392 49 E HA 0.377 4.726 4.350 -0.001 0.000 0.264 49 E C 1.047 177.694 176.600 0.078 0.000 1.024 49 E CA 0.602 57.053 56.400 0.087 0.000 0.903 49 E CB 1.060 30.884 29.700 0.206 0.000 0.963 49 E HN 0.190 nan 8.360 nan 0.000 0.432 50 T N 0.877 115.434 114.554 0.005 0.000 3.003 50 T HA 0.035 4.385 4.350 -0.001 0.000 0.261 50 T C 0.235 174.845 174.700 -0.151 0.000 1.003 50 T CA 0.205 62.254 62.100 -0.084 0.000 0.917 50 T CB 0.332 69.118 68.868 -0.138 0.000 1.084 50 T HN 0.582 nan 8.240 nan 0.000 0.522 51 T N -1.107 113.361 114.554 -0.144 0.000 2.940 51 T HA 0.493 4.842 4.350 -0.001 0.000 0.288 51 T C 0.306 174.801 174.700 -0.340 0.000 1.033 51 T CA -0.383 61.541 62.100 -0.293 0.000 1.033 51 T CB 1.286 69.952 68.868 -0.338 0.000 1.079 51 T HN 0.312 nan 8.240 nan 0.000 0.496 52 H N -1.087 117.856 119.070 -0.211 0.000 4.923 52 H HA -0.183 4.372 4.556 -0.001 0.000 0.073 52 H C 0.205 175.418 175.328 -0.192 0.000 0.574 52 H CA 2.174 58.073 56.048 -0.249 0.000 1.046 52 H CB -1.854 27.683 29.762 -0.375 0.000 0.465 52 H HN 0.809 nan 8.280 nan 0.000 0.757 53 H N 1.643 120.767 119.070 0.090 0.000 2.886 53 H HA 0.507 5.062 4.556 -0.001 0.000 0.329 53 H C 0.877 176.221 175.328 0.028 0.000 1.044 53 H CA 0.608 56.688 56.048 0.053 0.000 1.456 53 H CB 0.444 30.222 29.762 0.026 0.000 1.464 53 H HN 0.510 nan 8.280 nan 0.000 0.573 54 A N 2.900 125.830 122.820 0.183 0.000 2.388 54 A HA 0.205 4.524 4.320 -0.001 0.000 0.257 54 A C 1.568 179.231 177.584 0.131 0.000 1.095 54 A CA -0.184 51.945 52.037 0.152 0.000 0.791 54 A CB 0.182 19.275 19.000 0.155 0.000 1.029 54 A HN 0.685 nan 8.150 nan 0.000 0.489 55 V N 0.683 120.677 119.914 0.133 0.000 2.970 55 V HA 0.158 4.278 4.120 -0.001 0.000 0.260 55 V C 0.772 176.930 176.094 0.108 0.000 1.100 55 V CA 1.556 63.924 62.300 0.114 0.000 1.122 55 V CB -1.695 30.221 31.823 0.156 0.000 0.721 55 V HN 1.313 nan 8.190 nan 0.000 0.483 56 S N -1.060 114.715 115.700 0.125 0.000 2.688 56 S HA 0.506 4.975 4.470 -0.001 0.000 0.275 56 S C 0.235 174.896 174.600 0.101 0.000 1.175 56 S CA -0.766 57.494 58.200 0.101 0.000 0.818 56 S CB 1.506 64.767 63.200 0.101 0.000 1.157 56 S HN 0.156 nan 8.310 nan 0.000 0.482 57 R N -0.017 120.531 120.500 0.081 0.000 2.328 57 R HA 0.078 4.418 4.340 -0.001 0.000 0.207 57 R C 2.071 178.435 176.300 0.106 0.000 1.056 57 R CA 1.026 57.169 56.100 0.071 0.000 1.016 57 R CB -0.782 29.546 30.300 0.047 0.000 0.872 57 R HN 0.807 nan 8.270 nan 0.000 0.471 58 G N 0.035 108.937 108.800 0.169 0.000 2.408 58 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 58 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 58 G C 1.379 176.496 174.900 0.361 0.000 1.150 58 G CA 0.465 45.762 45.100 0.328 0.000 0.776 58 G HN 0.200 nan 8.290 nan 0.000 0.542 59 S N 1.138 116.976 115.700 0.230 0.000 2.359 59 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 59 S C 2.786 177.278 174.600 -0.180 0.000 1.035 59 S CA 1.306 59.559 58.200 0.088 0.000 1.018 59 S CB -0.409 62.880 63.200 0.148 0.000 0.876 59 S HN 0.571 nan 8.310 nan 0.000 0.448 60 A N 1.286 124.056 122.820 -0.084 0.000 1.969 60 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 60 A C 2.019 179.507 177.584 -0.160 0.000 1.169 60 A CA 1.625 53.581 52.037 -0.136 0.000 0.635 60 A CB -0.435 18.532 19.000 -0.054 0.000 0.810 60 A HN 0.457 nan 8.150 nan 0.000 0.445 61 K N -0.857 119.484 120.400 -0.098 0.000 2.026 61 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 61 K C 1.878 178.304 176.600 -0.290 0.000 1.048 61 K CA 1.485 57.681 56.287 -0.153 0.000 0.929 61 K CB -0.243 32.279 32.500 0.037 0.000 0.713 61 K HN 0.345 nan 8.250 nan 0.000 0.439 62 L N 1.730 122.752 121.223 -0.335 0.000 2.072 62 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 62 L C 2.400 179.038 176.870 -0.386 0.000 1.079 62 L CA 1.663 56.180 54.840 -0.538 0.000 0.752 62 L CB -0.756 40.731 42.059 -0.954 0.000 0.906 62 L HN 0.300 nan 8.230 nan 0.000 0.436 63 Q N -1.490 117.922 119.800 -0.647 0.000 2.173 63 Q HA -0.324 4.015 4.340 -0.001 0.000 0.208 63 Q C 2.174 178.053 176.000 -0.202 0.000 0.989 63 Q CA 2.557 58.009 55.803 -0.584 0.000 0.872 63 Q CB -0.606 27.727 28.738 -0.674 0.000 0.909 63 Q HN 0.667 nan 8.270 nan 0.000 0.420 64 W N -0.028 121.040 121.300 -0.386 0.000 2.338 64 W HA -0.213 4.446 4.660 -0.002 0.000 0.304 64 W C 1.524 177.872 176.519 -0.285 0.000 1.212 64 W CA 1.878 59.005 57.345 -0.364 0.000 1.264 64 W CB -0.423 28.743 29.460 -0.490 0.000 1.142 64 W HN 0.189 nan 8.180 nan 0.000 0.512 65 F N -1.075 118.910 119.950 0.059 0.000 2.206 65 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 65 F C 2.180 177.880 175.800 -0.168 0.000 1.090 65 F CA 1.099 59.063 58.000 -0.061 0.000 1.323 65 F CB -0.837 38.123 39.000 -0.067 0.000 1.028 65 F HN -0.323 nan 8.300 nan 0.000 0.492 66 V N 0.007 119.956 119.914 0.060 0.000 2.323 66 V HA -0.226 3.893 4.120 -0.001 0.000 0.244 66 V C 1.910 177.988 176.094 -0.026 0.000 1.041 66 V CA 1.759 64.084 62.300 0.042 0.000 1.025 66 V CB -0.538 31.391 31.823 0.176 0.000 0.656 66 V HN 0.292 nan 8.190 nan 0.000 0.451 67 E N -0.059 120.097 120.200 -0.074 0.000 2.333 67 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 67 E C 1.965 178.447 176.600 -0.197 0.000 1.007 67 E CA 0.637 56.964 56.400 -0.121 0.000 0.845 67 E CB -0.088 29.534 29.700 -0.130 0.000 0.766 67 E HN 0.501 nan 8.360 nan 0.000 0.507 68 R N 0.577 120.916 120.500 -0.269 0.000 2.388 68 R HA 0.102 4.441 4.340 -0.001 0.000 0.247 68 R C -0.040 176.168 176.300 -0.153 0.000 0.931 68 R CA -0.097 55.837 56.100 -0.276 0.000 1.082 68 R CB 0.249 30.264 30.300 -0.476 0.000 1.135 68 R HN 0.057 nan 8.270 nan 0.000 0.525 69 N N 0.086 118.720 118.700 -0.109 0.000 2.714 69 N HA -0.247 4.492 4.740 -0.001 0.000 0.250 69 N C 0.376 175.837 175.510 -0.082 0.000 1.117 69 N CA 1.240 54.241 53.050 -0.083 0.000 0.719 69 N CB -0.988 37.453 38.487 -0.077 0.000 1.081 69 N HN 0.382 nan 8.380 nan 0.000 0.557 70 M N -0.807 118.755 119.600 -0.065 0.000 2.388 70 M HA 0.065 4.544 4.480 -0.001 0.000 0.265 70 M C 0.877 177.082 176.300 -0.158 0.000 1.088 70 M CA 0.852 56.109 55.300 -0.071 0.000 1.134 70 M CB 0.549 33.165 32.600 0.027 0.000 1.384 70 M HN 0.083 nan 8.290 nan 0.000 0.447 71 V N 0.830 120.661 119.914 -0.138 0.000 2.841 71 V HA 0.483 4.602 4.120 -0.001 0.000 0.310 71 V C -1.690 174.336 176.094 -0.112 0.000 1.090 71 V CA -0.720 61.471 62.300 -0.182 0.000 0.930 71 V CB 2.373 34.068 31.823 -0.214 0.000 1.014 71 V HN 0.131 nan 8.190 nan 0.000 0.425 72 I N 7.300 127.800 120.570 -0.116 0.000 2.595 72 I HA 0.389 4.558 4.170 -0.001 0.000 0.275 72 I C -2.513 173.559 176.117 -0.076 0.000 1.092 72 I CA -1.776 59.475 61.300 -0.082 0.000 1.145 72 I CB 1.623 39.576 38.000 -0.079 0.000 1.276 72 I HN 0.439 nan 8.210 nan 0.000 0.497 73 P HA 0.055 nan 4.420 nan 0.000 0.265 73 P C -0.778 176.487 177.300 -0.058 0.000 1.193 73 P CA 0.318 63.382 63.100 -0.061 0.000 0.765 73 P CB 0.453 32.113 31.700 -0.067 0.000 0.823 74 E N 1.311 121.484 120.200 -0.045 0.000 2.412 74 E HA 0.558 4.907 4.350 -0.001 0.000 0.279 74 E C 0.329 176.911 176.600 -0.029 0.000 0.984 74 E CA -1.037 55.339 56.400 -0.040 0.000 0.788 74 E CB 0.707 30.385 29.700 -0.036 0.000 1.277 74 E HN 0.470 nan 8.360 nan 0.000 0.455 75 G N 1.998 110.780 108.800 -0.030 0.000 2.672 75 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.324 75 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.324 75 G C -0.067 174.821 174.900 -0.020 0.000 1.286 75 G CA 0.730 45.816 45.100 -0.023 0.000 1.004 75 G HN 0.741 nan 8.290 nan 0.000 0.548 76 R N 0.007 120.505 120.500 -0.003 0.000 2.210 76 R HA 0.478 4.818 4.340 -0.001 0.000 0.338 76 R C -0.507 175.808 176.300 0.024 0.000 1.062 76 R CA -0.417 55.688 56.100 0.009 0.000 0.902 76 R CB 0.453 30.769 30.300 0.027 0.000 1.050 76 R HN 0.343 nan 8.270 nan 0.000 0.461 77 V N 6.868 126.788 119.914 0.010 0.000 2.370 77 V HA 0.315 4.434 4.120 -0.001 0.000 0.279 77 V C 0.305 176.415 176.094 0.026 0.000 1.029 77 V CA -0.694 61.617 62.300 0.019 0.000 0.870 77 V CB 1.514 33.336 31.823 -0.002 0.000 0.984 77 V HN 0.655 nan 8.190 nan 0.000 0.451 78 I N 3.916 124.517 120.570 0.053 0.000 2.359 78 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 78 I C -0.389 175.729 176.117 0.002 0.000 0.987 78 I CA -0.119 61.202 61.300 0.035 0.000 1.225 78 I CB 1.699 39.755 38.000 0.094 0.000 1.366 78 I HN 0.610 nan 8.210 nan 0.000 0.466 79 D N 7.640 128.028 120.400 -0.020 0.000 2.464 79 D HA 0.353 4.992 4.640 -0.001 0.000 0.243 79 D C -0.699 175.586 176.300 -0.025 0.000 1.104 79 D CA -0.321 53.696 54.000 0.028 0.000 0.883 79 D CB 0.603 41.436 40.800 0.055 0.000 1.050 79 D HN 0.296 nan 8.370 nan 0.000 0.524 80 L N 2.893 124.078 121.223 -0.064 0.000 2.290 80 L HA 0.498 4.837 4.340 -0.001 0.000 0.284 80 L C 1.342 178.158 176.870 -0.090 0.000 1.078 80 L CA -0.580 54.203 54.840 -0.096 0.000 0.815 80 L CB 1.296 43.203 42.059 -0.252 0.000 1.162 80 L HN 0.703 nan 8.230 nan 0.000 0.435 81 G N 2.259 111.028 108.800 -0.053 0.000 2.385 81 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.294 81 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.294 81 G C 0.770 175.600 174.900 -0.116 0.000 1.070 81 G CA 0.127 45.184 45.100 -0.072 0.000 1.172 81 G HN 1.012 nan 8.290 nan 0.000 0.516 82 C N -0.312 118.943 119.300 -0.074 0.000 2.456 82 C HA 0.503 4.962 4.460 -0.001 0.000 0.279 82 C C 2.688 177.633 174.990 -0.075 0.000 1.427 82 C CA 0.620 59.583 59.018 -0.092 0.000 1.778 82 C CB -1.205 26.491 27.740 -0.074 0.000 1.842 82 C HN 2.474 nan 8.230 nan 0.000 0.531 83 G N 1.595 110.373 108.800 -0.036 0.000 2.634 83 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.309 83 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.309 83 G C 1.014 175.933 174.900 0.032 0.000 1.265 83 G CA 0.932 46.035 45.100 0.004 0.000 0.998 83 G HN 0.562 nan 8.290 nan 0.000 0.551 84 R N 1.256 121.790 120.500 0.056 0.000 2.120 84 R HA 0.232 4.572 4.340 -0.001 0.000 0.234 84 R C 2.142 178.540 176.300 0.162 0.000 1.123 84 R CA 1.665 57.829 56.100 0.108 0.000 0.975 84 R CB -0.305 30.064 30.300 0.116 0.000 0.866 84 R HN 1.966 nan 8.270 nan 0.000 0.446 85 G N -1.612 107.256 108.800 0.113 0.000 2.164 85 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.154 85 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.154 85 G C 0.752 175.776 174.900 0.207 0.000 1.014 85 G CA -0.105 45.029 45.100 0.056 0.000 0.683 85 G HN 0.427 nan 8.290 nan 0.000 0.500 86 G N 0.073 109.028 108.800 0.258 0.000 2.469 86 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 86 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 86 G C 1.446 176.635 174.900 0.482 0.000 1.150 86 G CA 1.789 47.103 45.100 0.358 0.000 0.763 86 G HN 0.430 nan 8.290 nan 0.000 0.561 87 W N 1.053 122.434 121.300 0.135 0.000 2.418 87 W HA 0.172 4.831 4.660 -0.002 0.000 0.292 87 W C 2.950 179.549 176.519 0.134 0.000 1.213 87 W CA 0.678 58.115 57.345 0.153 0.000 1.283 87 W CB -0.896 28.632 29.460 0.112 0.000 1.119 87 W HN 0.163 nan 8.180 nan 0.000 0.542 88 S N -0.784 115.060 115.700 0.240 0.000 2.355 88 S HA -0.190 4.279 4.470 -0.001 0.000 0.222 88 S C 1.667 176.275 174.600 0.013 0.000 1.031 88 S CA 1.341 59.553 58.200 0.020 0.000 0.993 88 S CB -0.792 62.289 63.200 -0.198 0.000 0.859 88 S HN 0.272 nan 8.310 nan 0.000 0.453 89 Y N -0.337 120.069 120.300 0.176 0.000 2.242 89 Y HA -0.176 4.374 4.550 -0.001 0.000 0.291 89 Y C 2.386 178.392 175.900 0.176 0.000 1.137 89 Y CA 1.351 59.546 58.100 0.158 0.000 1.181 89 Y CB -0.400 38.159 38.460 0.165 0.000 0.989 89 Y HN 0.280 nan 8.280 nan 0.000 0.527 90 Y N 0.088 120.543 120.300 0.257 0.000 2.070 90 Y HA -0.358 4.191 4.550 -0.002 0.000 0.280 90 Y C 2.467 178.431 175.900 0.106 0.000 1.148 90 Y CA 1.319 59.516 58.100 0.163 0.000 1.125 90 Y CB -1.056 37.477 38.460 0.121 0.000 0.975 90 Y HN 0.122 nan 8.280 nan 0.000 0.492 91 C N 0.636 119.891 119.300 -0.074 0.000 2.410 91 C HA -0.151 4.308 4.460 -0.001 0.000 0.281 91 C C 3.009 177.903 174.990 -0.159 0.000 1.318 91 C CA 1.078 59.980 59.018 -0.194 0.000 1.776 91 C CB -2.009 25.706 27.740 -0.040 0.000 1.942 91 C HN 0.717 nan 8.230 nan 0.000 0.508 92 A N 0.243 123.024 122.820 -0.066 0.000 2.067 92 A HA 0.142 4.461 4.320 -0.001 0.000 0.219 92 A C 2.234 179.739 177.584 -0.132 0.000 1.158 92 A CA 1.732 53.726 52.037 -0.072 0.000 0.661 92 A CB -0.657 18.356 19.000 0.021 0.000 0.801 92 A HN 0.581 nan 8.150 nan 0.000 0.452 93 G N -0.994 107.759 108.800 -0.079 0.000 3.042 93 G HA2 0.375 4.334 3.960 -0.001 0.000 0.212 93 G HA3 0.375 4.334 3.960 -0.001 0.000 0.212 93 G C 0.426 175.354 174.900 0.047 0.000 1.166 93 G CA -0.308 44.815 45.100 0.038 0.000 0.767 93 G HN 0.372 nan 8.290 nan 0.000 0.546 94 L N 1.077 122.233 121.223 -0.112 0.000 2.350 94 L HA 0.224 4.563 4.340 -0.001 0.000 0.275 94 L C 1.861 178.700 176.870 -0.052 0.000 1.099 94 L CA -0.747 54.026 54.840 -0.112 0.000 0.808 94 L CB 1.477 43.410 42.059 -0.211 0.000 1.149 94 L HN 0.213 nan 8.230 nan 0.000 0.442 95 K N 2.254 122.642 120.400 -0.021 0.000 2.032 95 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 95 K C 1.139 177.721 176.600 -0.029 0.000 1.048 95 K CA 1.458 57.741 56.287 -0.006 0.000 0.927 95 K CB -0.124 32.378 32.500 0.003 0.000 0.712 95 K HN 0.486 nan 8.250 nan 0.000 0.441 96 K N 1.181 121.556 120.400 -0.042 0.000 2.525 96 K HA 0.099 4.418 4.320 -0.001 0.000 0.192 96 K C -0.041 176.529 176.600 -0.051 0.000 1.029 96 K CA 0.036 56.297 56.287 -0.042 0.000 1.029 96 K CB 0.367 32.842 32.500 -0.042 0.000 0.814 96 K HN -0.011 nan 8.250 nan 0.000 0.503 97 V N 1.915 121.790 119.914 -0.066 0.000 2.498 97 V HA 0.004 4.123 4.120 -0.001 0.000 0.279 97 V C 1.319 177.367 176.094 -0.077 0.000 1.048 97 V CA 0.141 62.398 62.300 -0.072 0.000 0.967 97 V CB 1.389 33.157 31.823 -0.091 0.000 0.988 97 V HN 0.345 nan 8.190 nan 0.000 0.473 98 T N 0.533 115.047 114.554 -0.066 0.000 2.969 98 T HA 0.268 4.617 4.350 -0.001 0.000 0.250 98 T C 0.325 174.977 174.700 -0.081 0.000 1.021 98 T CA 0.048 62.105 62.100 -0.072 0.000 1.003 98 T CB 0.443 69.279 68.868 -0.053 0.000 1.040 98 T HN 0.627 nan 8.240 nan 0.000 0.492 99 E N 0.442 120.600 120.200 -0.070 0.000 2.354 99 E HA 0.518 4.867 4.350 -0.001 0.000 0.283 99 E C -2.166 174.395 176.600 -0.065 0.000 0.938 99 E CA -0.795 55.562 56.400 -0.071 0.000 0.777 99 E CB 2.617 32.287 29.700 -0.051 0.000 1.222 99 E HN 0.081 nan 8.360 nan 0.000 0.423 100 V N 4.471 124.335 119.914 -0.082 0.000 2.444 100 V HA 0.565 4.685 4.120 -0.001 0.000 0.294 100 V C -0.406 175.619 176.094 -0.116 0.000 1.022 100 V CA -0.840 61.410 62.300 -0.084 0.000 0.850 100 V CB 1.531 33.299 31.823 -0.092 0.000 0.992 100 V HN 0.565 nan 8.190 nan 0.000 0.426 101 R N 3.296 123.720 120.500 -0.127 0.000 2.360 101 R HA 0.654 4.994 4.340 -0.001 0.000 0.318 101 R C 0.023 176.116 176.300 -0.345 0.000 0.950 101 R CA -0.395 55.559 56.100 -0.243 0.000 0.837 101 R CB 2.271 32.444 30.300 -0.212 0.000 1.165 101 R HN 0.857 nan 8.270 nan 0.000 0.458 102 G N 2.327 110.881 108.800 -0.409 0.000 2.415 102 G HA2 0.584 4.544 3.960 -0.001 0.000 0.327 102 G HA3 0.584 4.544 3.960 -0.001 0.000 0.327 102 G C -1.300 173.325 174.900 -0.458 0.000 1.182 102 G CA -0.361 44.534 45.100 -0.341 0.000 0.924 102 G HN 0.418 nan 8.290 nan 0.000 0.470 103 Y N 0.200 120.480 120.300 -0.034 0.000 2.391 103 Y HA 0.679 5.229 4.550 -0.001 0.000 0.341 103 Y C 0.520 176.398 175.900 -0.037 0.000 0.965 103 Y CA -0.642 57.447 58.100 -0.019 0.000 1.067 103 Y CB 3.204 41.659 38.460 -0.008 0.000 1.199 103 Y HN 0.628 nan 8.280 nan 0.000 0.450 104 T N 1.497 116.132 114.554 0.135 0.000 2.821 104 T HA 0.213 4.562 4.350 -0.001 0.000 0.306 104 T C 0.414 175.127 174.700 0.021 0.000 1.313 104 T CA -0.712 61.417 62.100 0.049 0.000 1.012 104 T CB 1.978 70.859 68.868 0.022 0.000 1.298 104 T HN 0.759 nan 8.240 nan 0.000 0.502 105 K N 1.158 121.519 120.400 -0.064 0.000 2.031 105 K HA 0.269 4.588 4.320 -0.001 0.000 0.205 105 K C 1.187 177.736 176.600 -0.084 0.000 1.049 105 K CA 1.299 57.496 56.287 -0.151 0.000 0.939 105 K CB -0.728 31.495 32.500 -0.462 0.000 0.717 105 K HN 0.967 nan 8.250 nan 0.000 0.438 106 G N -0.189 108.598 108.800 -0.022 0.000 2.682 106 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.256 106 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.256 106 G C 0.306 175.260 174.900 0.090 0.000 1.333 106 G CA -0.141 44.999 45.100 0.067 0.000 0.904 106 G HN 0.873 nan 8.290 nan 0.000 0.569 107 G N -1.829 107.027 108.800 0.093 0.000 2.760 107 G HA2 0.247 4.206 3.960 -0.001 0.000 0.246 107 G HA3 0.247 4.206 3.960 -0.001 0.000 0.246 107 G C -2.114 172.862 174.900 0.127 0.000 1.359 107 G CA 0.329 45.486 45.100 0.094 0.000 0.861 107 G HN 1.420 nan 8.290 nan 0.000 0.541 108 P HA 0.362 nan 4.420 nan 0.000 0.262 108 P C 1.056 178.402 177.300 0.077 0.000 1.182 108 P CA 2.088 65.231 63.100 0.073 0.000 0.761 108 P CB 0.494 32.225 31.700 0.051 0.000 0.795 109 G N 1.271 110.062 108.800 -0.015 0.000 2.179 109 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.260 109 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.260 109 G C 0.032 174.711 174.900 -0.368 0.000 0.977 109 G CA -0.254 44.741 45.100 -0.175 0.000 0.641 109 G HN 0.719 nan 8.290 nan 0.000 0.533 110 H N 0.128 119.206 119.070 0.014 0.000 2.771 110 H HA 0.342 4.897 4.556 -0.001 0.000 0.361 110 H C -0.505 174.833 175.328 0.017 0.000 1.108 110 H CA -0.824 55.233 56.048 0.014 0.000 1.201 110 H CB 1.558 31.329 29.762 0.016 0.000 1.681 110 H HN 0.219 nan 8.280 nan 0.000 0.534 111 E N 2.080 122.355 120.200 0.125 0.000 2.392 111 E HA 0.038 4.388 4.350 -0.001 0.000 0.264 111 E C 0.153 176.805 176.600 0.087 0.000 1.024 111 E CA -0.106 56.344 56.400 0.083 0.000 0.903 111 E CB 1.209 30.946 29.700 0.062 0.000 0.963 111 E HN 0.456 nan 8.360 nan 0.000 0.432 112 E N 2.454 122.697 120.200 0.073 0.000 2.283 112 E HA 0.320 4.670 4.350 -0.001 0.000 0.271 112 E C -2.201 174.442 176.600 0.071 0.000 1.031 112 E CA -2.250 54.191 56.400 0.068 0.000 0.868 112 E CB 0.363 30.100 29.700 0.062 0.000 1.094 112 E HN 0.149 nan 8.360 nan 0.000 0.401 113 P HA 0.007 nan 4.420 nan 0.000 0.269 113 P C -0.606 176.764 177.300 0.118 0.000 1.209 113 P CA 0.013 63.167 63.100 0.089 0.000 0.776 113 P CB 0.514 32.253 31.700 0.064 0.000 0.876 114 V N 5.556 125.576 119.914 0.176 0.000 2.370 114 V HA 0.330 4.449 4.120 -0.001 0.000 0.283 114 V C -1.917 174.308 176.094 0.218 0.000 1.023 114 V CA -1.859 60.536 62.300 0.158 0.000 0.857 114 V CB 1.364 33.265 31.823 0.130 0.000 0.985 114 V HN 0.577 nan 8.190 nan 0.000 0.443 115 P HA 0.379 nan 4.420 nan 0.000 0.276 115 P C -0.956 176.338 177.300 -0.011 0.000 1.235 115 P CA -0.249 62.932 63.100 0.134 0.000 0.772 115 P CB 1.076 32.818 31.700 0.071 0.000 0.871 116 M N 1.335 120.872 119.600 -0.105 0.000 2.593 116 M HA 0.222 4.701 4.480 -0.001 0.000 0.290 116 M C 0.199 176.300 176.300 -0.331 0.000 1.244 116 M CA -0.595 54.509 55.300 -0.327 0.000 0.857 116 M CB 1.978 34.173 32.600 -0.675 0.000 1.738 116 M HN 0.143 nan 8.290 nan 0.000 0.461 117 S N 0.460 115.921 115.700 -0.398 0.000 2.526 117 S HA 0.179 4.648 4.470 -0.001 0.000 0.245 117 S C 0.372 174.769 174.600 -0.338 0.000 1.103 117 S CA -0.557 57.290 58.200 -0.589 0.000 1.095 117 S CB -0.348 62.494 63.200 -0.597 0.000 0.826 117 S HN 0.787 nan 8.310 nan 0.000 0.468 118 T N -0.510 113.929 114.554 -0.191 0.000 2.828 118 T HA 0.318 4.667 4.350 -0.001 0.000 0.290 118 T C -0.027 174.784 174.700 0.186 0.000 1.019 118 T CA -0.569 61.500 62.100 -0.051 0.000 1.031 118 T CB 0.214 69.039 68.868 -0.071 0.000 1.001 118 T HN 0.271 nan 8.240 nan 0.000 0.531 119 Y N 1.346 121.684 120.300 0.063 0.000 2.865 119 Y HA 0.282 4.832 4.550 -0.001 0.000 0.338 119 Y C 1.464 177.467 175.900 0.171 0.000 1.269 119 Y CA 1.007 59.182 58.100 0.125 0.000 1.585 119 Y CB -0.777 37.715 38.460 0.052 0.000 1.224 119 Y HN 1.231 nan 8.280 nan 0.000 0.554 120 G N 5.661 114.241 108.800 -0.368 0.000 2.141 120 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.231 120 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.231 120 G C 0.791 175.584 174.900 -0.179 0.000 0.984 120 G CA 0.200 45.025 45.100 -0.458 0.000 0.660 120 G HN 1.048 nan 8.290 nan 0.000 0.525 121 W N 1.696 122.962 121.300 -0.056 0.000 2.480 121 W HA -0.086 4.574 4.660 -0.001 0.000 0.257 121 W C 1.194 177.725 176.519 0.020 0.000 1.235 121 W CA 0.998 58.384 57.345 0.068 0.000 1.218 121 W CB -0.994 28.517 29.460 0.085 0.000 1.131 121 W HN 0.530 nan 8.180 nan 0.000 0.606 122 N N 2.417 120.565 118.700 -0.919 0.000 2.424 122 N HA -0.062 4.677 4.740 -0.001 0.000 0.178 122 N C 1.648 176.900 175.510 -0.429 0.000 1.060 122 N CA 1.119 53.619 53.050 -0.916 0.000 0.901 122 N CB -0.688 37.179 38.487 -1.033 0.000 0.979 122 N HN 0.455 nan 8.380 nan 0.000 0.451 123 I N -1.639 118.746 120.570 -0.309 0.000 3.812 123 I HA 0.258 4.427 4.170 -0.001 0.000 0.320 123 I C -0.302 175.730 176.117 -0.141 0.000 1.276 123 I CA -0.241 60.940 61.300 -0.199 0.000 1.164 123 I CB 0.137 38.032 38.000 -0.176 0.000 1.009 123 I HN -0.271 nan 8.210 nan 0.000 0.431 124 V N 2.084 121.926 119.914 -0.121 0.000 2.398 124 V HA 0.388 4.507 4.120 -0.001 0.000 0.286 124 V C -0.176 175.878 176.094 -0.067 0.000 1.026 124 V CA -0.520 61.727 62.300 -0.090 0.000 0.868 124 V CB 1.598 33.382 31.823 -0.064 0.000 0.982 124 V HN 0.268 nan 8.190 nan 0.000 0.443 125 K N 5.308 125.647 120.400 -0.103 0.000 2.507 125 K HA 0.632 4.951 4.320 -0.001 0.000 0.252 125 K C -1.593 174.917 176.600 -0.149 0.000 0.943 125 K CA -0.608 55.627 56.287 -0.088 0.000 0.808 125 K CB 1.418 33.872 32.500 -0.076 0.000 1.142 125 K HN 0.609 nan 8.250 nan 0.000 0.426 126 L N 5.390 126.547 121.223 -0.109 0.000 2.296 126 L HA 0.511 4.850 4.340 -0.001 0.000 0.286 126 L C -0.452 176.383 176.870 -0.059 0.000 1.023 126 L CA -0.712 54.055 54.840 -0.122 0.000 0.812 126 L CB 1.546 43.548 42.059 -0.095 0.000 1.223 126 L HN 0.575 nan 8.230 nan 0.000 0.421 127 M N 2.614 122.176 119.600 -0.063 0.000 2.134 127 M HA 0.306 4.785 4.480 -0.001 0.000 0.310 127 M C -0.124 176.232 176.300 0.093 0.000 0.966 127 M CA 0.012 55.339 55.300 0.044 0.000 0.922 127 M CB 2.172 34.843 32.600 0.119 0.000 1.537 127 M HN 0.549 nan 8.290 nan 0.000 0.424 128 S N 1.476 117.221 115.700 0.076 0.000 2.707 128 S HA 0.737 5.207 4.470 -0.001 0.000 0.276 128 S C 0.988 175.633 174.600 0.075 0.000 1.179 128 S CA 0.638 58.880 58.200 0.070 0.000 0.992 128 S CB 1.032 64.265 63.200 0.055 0.000 1.030 128 S HN 1.087 nan 8.310 nan 0.000 0.554 129 G N 1.461 110.292 108.800 0.052 0.000 2.160 129 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.251 129 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.251 129 G C -0.374 174.560 174.900 0.056 0.000 1.008 129 G CA 0.061 45.188 45.100 0.045 0.000 0.724 129 G HN 0.491 nan 8.290 nan 0.000 0.514 130 K N 0.799 121.239 120.400 0.067 0.000 2.559 130 K HA 0.288 4.607 4.320 -0.001 0.000 0.249 130 K C -1.116 175.518 176.600 0.057 0.000 0.958 130 K CA -0.792 55.542 56.287 0.080 0.000 0.901 130 K CB 1.700 34.288 32.500 0.146 0.000 1.124 130 K HN 0.210 nan 8.250 nan 0.000 0.437 131 D N 2.948 123.400 120.400 0.088 0.000 2.336 131 D HA 0.009 4.648 4.640 -0.001 0.000 0.249 131 D C 1.265 177.628 176.300 0.106 0.000 1.213 131 D CA -0.341 53.719 54.000 0.101 0.000 0.870 131 D CB 1.237 42.163 40.800 0.210 0.000 1.076 131 D HN 0.279 nan 8.370 nan 0.000 0.483 132 V N 3.062 123.002 119.914 0.044 0.000 2.913 132 V HA -0.085 4.034 4.120 -0.001 0.000 0.260 132 V C 1.997 178.122 176.094 0.052 0.000 1.098 132 V CA 0.817 63.133 62.300 0.026 0.000 1.121 132 V CB -1.223 30.582 31.823 -0.030 0.000 0.714 132 V HN 0.487 nan 8.190 nan 0.000 0.487 133 F N 1.057 120.899 119.950 -0.180 0.000 2.202 133 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 133 F C 1.887 177.460 175.800 -0.377 0.000 1.082 133 F CA 1.755 59.557 58.000 -0.330 0.000 1.313 133 F CB -0.085 38.595 39.000 -0.533 0.000 1.024 133 F HN 0.249 nan 8.300 nan 0.000 0.495 134 Y N 0.023 120.442 120.300 0.199 0.000 2.457 134 Y HA 0.245 4.793 4.550 -0.002 0.000 0.263 134 Y C 0.292 176.196 175.900 0.005 0.000 1.164 134 Y CA -0.540 57.617 58.100 0.096 0.000 1.274 134 Y CB 0.002 38.534 38.460 0.120 0.000 1.097 134 Y HN -0.180 nan 8.280 nan 0.000 0.523 135 L N 3.866 125.149 121.223 0.101 0.000 2.305 135 L HA 0.269 4.608 4.340 -0.001 0.000 0.281 135 L C -2.052 174.812 176.870 -0.010 0.000 1.085 135 L CA -2.065 52.801 54.840 0.043 0.000 0.813 135 L CB 0.712 42.798 42.059 0.045 0.000 1.157 135 L HN -0.074 nan 8.230 nan 0.000 0.436 136 P HA 0.312 nan 4.420 nan 0.000 0.277 136 P C -2.645 174.350 177.300 -0.509 0.000 1.240 136 P CA -1.706 61.260 63.100 -0.223 0.000 0.798 136 P CB 0.148 31.747 31.700 -0.169 0.000 0.979 137 P HA 0.161 nan 4.420 nan 0.000 0.267 137 P C -0.389 176.331 177.300 -0.967 0.000 1.200 137 P CA 0.409 62.542 63.100 -1.612 0.000 0.772 137 P CB 0.467 31.451 31.700 -1.193 0.000 0.855 138 E N 0.935 120.557 120.200 -0.963 0.000 2.277 138 E HA 0.308 4.657 4.350 -0.001 0.000 0.266 138 E C -0.567 175.995 176.600 -0.063 0.000 0.901 138 E CA -1.094 55.156 56.400 -0.251 0.000 0.782 138 E CB 1.677 31.412 29.700 0.058 0.000 1.228 138 E HN 0.270 nan 8.360 nan 0.000 0.424 139 K N 1.164 121.558 120.400 -0.010 0.000 2.448 139 K HA 0.199 4.518 4.320 -0.001 0.000 0.278 139 K C -0.356 176.308 176.600 0.107 0.000 1.009 139 K CA 0.009 56.320 56.287 0.040 0.000 0.995 139 K CB -0.028 32.483 32.500 0.018 0.000 0.917 139 K HN 0.596 nan 8.250 nan 0.000 0.481 140 C N -0.308 119.066 119.300 0.123 0.000 3.239 140 C HA 0.346 4.806 4.460 -0.001 0.000 0.329 140 C C 0.354 175.401 174.990 0.094 0.000 1.252 140 C CA -0.964 58.133 59.018 0.131 0.000 1.323 140 C CB 1.316 29.180 27.740 0.206 0.000 1.663 140 C HN 0.823 nan 8.230 nan 0.000 0.487 141 D N 0.520 120.959 120.400 0.065 0.000 2.327 141 D HA 0.126 4.765 4.640 -0.001 0.000 0.205 141 D C 0.255 176.578 176.300 0.038 0.000 0.989 141 D CA 1.184 55.208 54.000 0.041 0.000 0.873 141 D CB 0.573 41.384 40.800 0.018 0.000 0.955 141 D HN 0.771 nan 8.370 nan 0.000 0.515 142 T N 1.371 115.955 114.554 0.049 0.000 2.991 142 T HA 0.310 4.659 4.350 -0.001 0.000 0.303 142 T C -0.953 173.790 174.700 0.070 0.000 1.015 142 T CA -0.605 61.520 62.100 0.041 0.000 1.007 142 T CB 2.507 71.381 68.868 0.010 0.000 1.034 142 T HN -0.140 nan 8.240 nan 0.000 0.446 143 L N 5.087 126.360 121.223 0.085 0.000 2.319 143 L HA 0.643 4.982 4.340 -0.001 0.000 0.281 143 L C -1.426 175.489 176.870 0.075 0.000 1.005 143 L CA -0.736 54.141 54.840 0.062 0.000 0.828 143 L CB 0.810 42.904 42.059 0.059 0.000 1.227 143 L HN 0.663 nan 8.230 nan 0.000 0.415 144 L N 4.775 126.053 121.223 0.091 0.000 2.342 144 L HA 0.639 4.979 4.340 -0.001 0.000 0.271 144 L C -0.674 176.319 176.870 0.204 0.000 1.008 144 L CA -0.602 54.391 54.840 0.255 0.000 0.818 144 L CB 2.364 44.675 42.059 0.419 0.000 1.296 144 L HN 0.626 nan 8.230 nan 0.000 0.427 145 C N 1.302 120.788 119.300 0.310 0.000 2.642 145 C HA 0.397 4.856 4.460 -0.001 0.000 0.344 145 C C -0.361 174.687 174.990 0.096 0.000 1.110 145 C CA -0.437 58.633 59.018 0.087 0.000 1.298 145 C CB 1.317 29.051 27.740 -0.010 0.000 1.827 145 C HN 0.927 nan 8.230 nan 0.000 0.467 146 D N 3.784 124.078 120.400 -0.177 0.000 2.623 146 D HA 0.374 5.013 4.640 -0.001 0.000 0.252 146 D C 0.094 176.309 176.300 -0.141 0.000 1.294 146 D CA 0.043 53.885 54.000 -0.264 0.000 0.824 146 D CB 0.037 40.284 40.800 -0.921 0.000 1.070 146 D HN 0.652 nan 8.370 nan 0.000 0.487 147 I N 0.459 120.978 120.570 -0.085 0.000 2.395 147 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 147 I C 0.661 176.758 176.117 -0.034 0.000 1.023 147 I CA -0.098 61.171 61.300 -0.052 0.000 1.350 147 I CB 1.616 39.591 38.000 -0.042 0.000 1.409 147 I HN 0.130 nan 8.210 nan 0.000 0.507 148 G N 5.330 114.123 108.800 -0.012 0.000 1.787 148 G HA2 0.026 3.985 3.960 -0.001 0.000 0.235 148 G HA3 0.026 3.985 3.960 -0.001 0.000 0.235 148 G C -1.232 173.679 174.900 0.019 0.000 1.736 148 G CA -0.783 44.314 45.100 -0.005 0.000 0.927 148 G HN 0.622 nan 8.290 nan 0.000 0.646 149 E N 2.110 122.325 120.200 0.026 0.000 2.167 149 E HA 0.518 4.867 4.350 -0.001 0.000 0.284 149 E C 0.592 177.219 176.600 0.045 0.000 1.016 149 E CA -0.443 55.978 56.400 0.035 0.000 0.817 149 E CB 0.719 30.437 29.700 0.029 0.000 1.080 149 E HN 0.334 nan 8.360 nan 0.000 0.397 150 S N 2.221 117.963 115.700 0.069 0.000 2.573 150 S HA 0.145 4.614 4.470 -0.001 0.000 0.277 150 S C -0.221 174.421 174.600 0.069 0.000 1.346 150 S CA -0.205 58.054 58.200 0.099 0.000 1.034 150 S CB 1.170 64.459 63.200 0.148 0.000 0.879 150 S HN 0.498 nan 8.310 nan 0.000 0.528 151 S N 1.127 116.872 115.700 0.075 0.000 2.541 151 S HA 0.514 4.983 4.470 -0.001 0.000 0.271 151 S C -2.416 172.214 174.600 0.049 0.000 1.133 151 S CA -1.555 56.671 58.200 0.043 0.000 0.876 151 S CB 1.307 64.524 63.200 0.029 0.000 1.105 151 S HN 0.286 nan 8.310 nan 0.000 0.470 152 P HA -0.014 nan 4.420 nan 0.000 0.221 152 P C 0.157 177.467 177.300 0.018 0.000 1.145 152 P CA 0.714 63.815 63.100 0.002 0.000 0.795 152 P CB 0.098 31.780 31.700 -0.030 0.000 0.775 153 S N 0.248 115.961 115.700 0.023 0.000 2.430 153 S HA 0.233 4.702 4.470 -0.001 0.000 0.289 153 S C -1.445 173.186 174.600 0.051 0.000 1.143 153 S CA -1.827 56.390 58.200 0.029 0.000 1.067 153 S CB 0.299 63.507 63.200 0.013 0.000 0.964 153 S HN -0.046 nan 8.310 nan 0.000 0.485 154 P HA -0.083 nan 4.420 nan 0.000 0.222 154 P C 1.444 178.759 177.300 0.025 0.000 1.147 154 P CA 1.180 64.337 63.100 0.095 0.000 0.790 154 P CB -0.380 31.438 31.700 0.197 0.000 0.780 155 T N -2.935 111.634 114.554 0.025 0.000 2.896 155 T HA -0.032 4.317 4.350 -0.001 0.000 0.263 155 T C 1.982 176.678 174.700 -0.006 0.000 1.050 155 T CA 0.708 62.811 62.100 0.004 0.000 1.140 155 T CB -1.439 67.435 68.868 0.010 0.000 0.877 155 T HN -0.138 nan 8.240 nan 0.000 0.457 156 V N 2.228 122.142 119.914 0.000 0.000 2.287 156 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 156 V C 2.808 178.894 176.094 -0.013 0.000 1.053 156 V CA 2.199 64.496 62.300 -0.006 0.000 1.027 156 V CB -0.736 31.087 31.823 -0.000 0.000 0.646 156 V HN 0.581 nan 8.190 nan 0.000 0.447 157 E N -0.315 119.881 120.200 -0.007 0.000 2.110 157 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 157 E C 2.254 178.816 176.600 -0.063 0.000 0.988 157 E CA 1.357 57.744 56.400 -0.021 0.000 0.804 157 E CB -0.165 29.535 29.700 -0.000 0.000 0.745 157 E HN 0.729 nan 8.360 nan 0.000 0.458 158 E N 0.796 120.949 120.200 -0.079 0.000 2.058 158 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 158 E C 2.170 178.730 176.600 -0.068 0.000 0.997 158 E CA 1.443 57.788 56.400 -0.092 0.000 0.801 158 E CB -0.074 29.583 29.700 -0.072 0.000 0.746 158 E HN 0.054 nan 8.360 nan 0.000 0.450 159 S N -0.112 115.560 115.700 -0.046 0.000 2.359 159 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 159 S C 2.013 176.586 174.600 -0.045 0.000 1.035 159 S CA 1.491 59.668 58.200 -0.039 0.000 1.018 159 S CB -0.204 62.980 63.200 -0.027 0.000 0.876 159 S HN 0.279 nan 8.310 nan 0.000 0.448 160 R N -0.078 120.398 120.500 -0.041 0.000 2.081 160 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 160 R C 2.522 178.795 176.300 -0.046 0.000 1.131 160 R CA 1.937 58.015 56.100 -0.036 0.000 0.960 160 R CB -0.879 29.405 30.300 -0.025 0.000 0.856 160 R HN 0.416 nan 8.270 nan 0.000 0.436 161 T N 1.219 115.733 114.554 -0.066 0.000 2.737 161 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 161 T C 1.910 176.542 174.700 -0.112 0.000 1.038 161 T CA 1.126 63.175 62.100 -0.085 0.000 1.144 161 T CB -0.128 68.676 68.868 -0.107 0.000 0.866 161 T HN 0.137 nan 8.240 nan 0.000 0.434 162 I N 0.586 121.072 120.570 -0.140 0.000 2.226 162 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 162 I C 2.839 178.854 176.117 -0.170 0.000 1.100 162 I CA 1.244 62.399 61.300 -0.241 0.000 1.374 162 I CB -0.343 37.502 38.000 -0.257 0.000 1.057 162 I HN 0.118 nan 8.210 nan 0.000 0.413 163 R N 0.299 120.758 120.500 -0.068 0.000 2.096 163 R HA -0.167 4.172 4.340 -0.001 0.000 0.240 163 R C 2.356 178.662 176.300 0.009 0.000 1.139 163 R CA 1.644 57.757 56.100 0.022 0.000 0.952 163 R CB -0.450 29.894 30.300 0.073 0.000 0.854 163 R HN 0.180 nan 8.270 nan 0.000 0.436 164 V N 1.338 121.241 119.914 -0.018 0.000 2.255 164 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 164 V C 2.314 178.387 176.094 -0.035 0.000 1.051 164 V CA 1.846 64.133 62.300 -0.022 0.000 1.018 164 V CB -0.437 31.369 31.823 -0.029 0.000 0.641 164 V HN 0.322 nan 8.190 nan 0.000 0.445 165 L N -0.552 120.630 121.223 -0.068 0.000 2.012 165 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 165 L C 2.613 179.453 176.870 -0.051 0.000 1.073 165 L CA 1.885 56.685 54.840 -0.066 0.000 0.748 165 L CB -0.692 41.277 42.059 -0.149 0.000 0.891 165 L HN 0.313 nan 8.230 nan 0.000 0.431 166 K N -0.645 119.701 120.400 -0.090 0.000 2.057 166 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 166 K C 2.146 178.722 176.600 -0.039 0.000 1.049 166 K CA 1.229 57.481 56.287 -0.058 0.000 0.931 166 K CB -0.227 32.228 32.500 -0.075 0.000 0.714 166 K HN 0.226 nan 8.250 nan 0.000 0.440 167 M N 1.658 121.230 119.600 -0.046 0.000 2.117 167 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 167 M C 2.123 178.486 176.300 0.105 0.000 1.065 167 M CA 1.843 57.127 55.300 -0.027 0.000 1.114 167 M CB -0.310 32.264 32.600 -0.044 0.000 1.361 167 M HN 0.068 nan 8.290 nan 0.000 0.408 168 V N -1.895 118.050 119.914 0.052 0.000 2.719 168 V HA -0.124 3.995 4.120 -0.001 0.000 0.252 168 V C 2.047 178.227 176.094 0.144 0.000 1.065 168 V CA 1.838 64.174 62.300 0.061 0.000 1.086 168 V CB -1.221 30.565 31.823 -0.063 0.000 0.700 168 V HN 0.565 nan 8.190 nan 0.000 0.467 169 E N 1.935 122.181 120.200 0.076 0.000 2.070 169 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 169 E C -0.226 176.408 176.600 0.056 0.000 1.004 169 E CA 2.061 58.476 56.400 0.024 0.000 0.805 169 E CB -0.965 28.777 29.700 0.071 0.000 0.744 169 E HN 0.591 nan 8.360 nan 0.000 0.451 170 P HA -0.121 nan 4.420 nan 0.000 0.231 170 P C 0.005 177.283 177.300 -0.036 0.000 1.158 170 P CA 0.943 64.038 63.100 -0.007 0.000 0.763 170 P CB -0.293 31.345 31.700 -0.104 0.000 0.805 171 W N -0.519 120.742 121.300 -0.065 0.000 3.003 171 W HA 0.182 4.842 4.660 -0.000 0.000 0.257 171 W C 0.704 177.188 176.519 -0.058 0.000 1.308 171 W CA -0.071 57.245 57.345 -0.049 0.000 1.529 171 W CB -0.432 29.001 29.460 -0.045 0.000 1.115 171 W HN -0.202 nan 8.180 nan 0.000 0.659 172 L N 2.262 123.542 121.223 0.095 0.000 2.295 172 L HA 0.243 4.582 4.340 -0.001 0.000 0.288 172 L C -0.046 176.880 176.870 0.093 0.000 1.079 172 L CA 0.094 54.916 54.840 -0.031 0.000 0.830 172 L CB 0.327 42.118 42.059 -0.447 0.000 1.200 172 L HN -0.305 nan 8.230 nan 0.000 0.438 173 K N 3.059 123.535 120.400 0.128 0.000 3.029 173 K HA 0.206 4.525 4.320 -0.001 0.000 0.169 173 K C -0.067 176.609 176.600 0.127 0.000 1.090 173 K CA -0.261 56.102 56.287 0.128 0.000 0.883 173 K CB 0.151 32.701 32.500 0.083 0.000 1.080 173 K HN 0.362 nan 8.250 nan 0.000 0.613 174 N N 2.204 121.007 118.700 0.172 0.000 2.727 174 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 174 N C -1.106 174.466 175.510 0.103 0.000 1.048 174 N CA 0.920 54.054 53.050 0.141 0.000 0.714 174 N CB -0.587 37.956 38.487 0.094 0.000 0.959 174 N HN 0.668 nan 8.380 nan 0.000 0.544 175 N N -0.499 118.279 118.700 0.131 0.000 2.525 175 N HA 0.291 5.030 4.740 -0.001 0.000 0.288 175 N C -0.197 175.342 175.510 0.048 0.000 1.242 175 N CA -0.525 52.577 53.050 0.086 0.000 0.905 175 N CB 0.327 38.875 38.487 0.100 0.000 1.258 175 N HN -0.089 nan 8.380 nan 0.000 0.551 176 Q N -0.174 119.607 119.800 -0.031 0.000 2.352 176 Q HA 0.361 4.700 4.340 -0.001 0.000 0.260 176 Q C -0.746 175.206 176.000 -0.079 0.000 0.976 176 Q CA 0.106 55.813 55.803 -0.161 0.000 0.881 176 Q CB 0.243 28.907 28.738 -0.122 0.000 1.235 176 Q HN 0.750 nan 8.270 nan 0.000 0.419 177 F N -1.380 118.454 119.950 -0.194 0.000 2.654 177 F HA 0.625 5.152 4.527 -0.001 0.000 0.308 177 F C -1.274 174.366 175.800 -0.265 0.000 1.108 177 F CA -1.275 56.583 58.000 -0.237 0.000 0.957 177 F CB 1.218 40.011 39.000 -0.346 0.000 1.309 177 F HN 0.448 nan 8.300 nan 0.000 0.446 178 C N 4.352 123.729 119.300 0.128 0.000 2.789 178 C HA 0.786 5.246 4.460 -0.001 0.000 0.367 178 C C -1.338 173.822 174.990 0.283 0.000 1.062 178 C CA -0.478 58.578 59.018 0.063 0.000 1.297 178 C CB -0.169 27.475 27.740 -0.160 0.000 1.794 178 C HN 0.805 nan 8.230 nan 0.000 0.474 179 I N 5.155 125.914 120.570 0.315 0.000 2.466 179 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 179 I C -0.074 176.191 176.117 0.245 0.000 1.026 179 I CA -0.442 61.035 61.300 0.296 0.000 1.078 179 I CB 1.683 39.796 38.000 0.190 0.000 1.249 179 I HN 0.544 nan 8.210 nan 0.000 0.429 180 K N 5.211 125.677 120.400 0.111 0.000 2.412 180 K HA 0.322 4.641 4.320 -0.001 0.000 0.281 180 K C -0.958 175.527 176.600 -0.192 0.000 1.027 180 K CA -0.133 55.917 56.287 -0.396 0.000 0.989 180 K CB 0.745 33.046 32.500 -0.331 0.000 0.935 180 K HN 0.422 nan 8.250 nan 0.000 0.475 181 V N 7.587 127.364 119.914 -0.229 0.000 2.284 181 V HA 0.032 4.151 4.120 -0.001 0.000 0.274 181 V C 0.936 176.967 176.094 -0.106 0.000 1.023 181 V CA -0.550 61.687 62.300 -0.106 0.000 0.808 181 V CB 0.769 32.564 31.823 -0.048 0.000 1.035 181 V HN 0.836 nan 8.190 nan 0.000 0.445 182 L N 3.812 124.983 121.223 -0.087 0.000 2.012 182 L HA 0.051 4.390 4.340 -0.001 0.000 0.210 182 L C 1.111 177.969 176.870 -0.019 0.000 1.073 182 L CA 2.012 56.828 54.840 -0.040 0.000 0.748 182 L CB -0.077 41.967 42.059 -0.024 0.000 0.891 182 L HN 0.666 nan 8.230 nan 0.000 0.431 183 N N -0.500 118.136 118.700 -0.107 0.000 2.623 183 N HA 0.275 5.014 4.740 -0.001 0.000 0.256 183 N C -2.354 172.957 175.510 -0.331 0.000 1.045 183 N CA -1.757 51.130 53.050 -0.271 0.000 0.863 183 N CB 1.468 39.737 38.487 -0.364 0.000 1.182 183 N HN 0.127 nan 8.380 nan 0.000 0.523 184 P HA 0.073 nan 4.420 nan 0.000 0.261 184 P C 0.395 177.608 177.300 -0.145 0.000 1.268 184 P CA 0.264 63.278 63.100 -0.145 0.000 0.833 184 P CB -0.169 31.530 31.700 -0.002 0.000 1.231 185 Y N -3.154 117.026 120.300 -0.201 0.000 2.497 185 Y HA 0.387 4.936 4.550 -0.001 0.000 0.265 185 Y C 1.050 176.905 175.900 -0.075 0.000 1.111 185 Y CA -0.697 57.296 58.100 -0.177 0.000 1.288 185 Y CB -0.712 37.552 38.460 -0.326 0.000 1.082 185 Y HN -0.300 nan 8.280 nan 0.000 0.536 186 M N 2.882 122.339 119.600 -0.239 0.000 2.219 186 M HA 0.139 4.618 4.480 -0.001 0.000 0.353 186 M C -1.659 174.625 176.300 -0.027 0.000 1.304 186 M CA -2.519 52.731 55.300 -0.083 0.000 1.115 186 M CB 0.458 32.958 32.600 -0.166 0.000 1.664 186 M HN 0.001 nan 8.290 nan 0.000 0.459 187 P HA -0.174 nan 4.420 nan 0.000 0.216 187 P C 1.392 178.691 177.300 -0.001 0.000 1.154 187 P CA 1.979 65.086 63.100 0.012 0.000 0.865 187 P CB -0.219 31.493 31.700 0.019 0.000 0.789 188 T N -3.562 110.997 114.554 0.008 0.000 2.867 188 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 188 T C 1.809 176.564 174.700 0.091 0.000 1.057 188 T CA 1.110 63.230 62.100 0.033 0.000 1.136 188 T CB -1.467 67.436 68.868 0.060 0.000 0.874 188 T HN -0.104 nan 8.240 nan 0.000 0.466 189 V N 1.418 121.354 119.914 0.038 0.000 2.358 189 V HA -0.053 4.066 4.120 -0.001 0.000 0.246 189 V C 2.658 178.753 176.094 0.003 0.000 1.047 189 V CA 1.367 63.679 62.300 0.020 0.000 1.035 189 V CB -0.675 31.098 31.823 -0.083 0.000 0.658 189 V HN 0.473 nan 8.190 nan 0.000 0.452 190 I N -0.004 120.553 120.570 -0.022 0.000 2.208 190 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 190 I C 2.588 178.677 176.117 -0.048 0.000 1.097 190 I CA 1.691 62.971 61.300 -0.035 0.000 1.363 190 I CB -0.391 37.598 38.000 -0.017 0.000 1.051 190 I HN 0.415 nan 8.210 nan 0.000 0.413 191 E N -0.095 120.072 120.200 -0.055 0.000 2.049 191 E HA -0.270 4.079 4.350 -0.001 0.000 0.198 191 E C 2.191 178.709 176.600 -0.138 0.000 1.007 191 E CA 1.390 57.724 56.400 -0.110 0.000 0.809 191 E CB -0.343 29.259 29.700 -0.164 0.000 0.749 191 E HN 0.590 nan 8.360 nan 0.000 0.450 192 H N 0.602 119.619 119.070 -0.089 0.000 2.319 192 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 192 H C 2.445 177.666 175.328 -0.179 0.000 1.092 192 H CA 1.210 57.193 56.048 -0.109 0.000 1.302 192 H CB -0.248 29.453 29.762 -0.102 0.000 1.373 192 H HN 0.143 nan 8.280 nan 0.000 0.497 193 L N 0.635 121.802 121.223 -0.093 0.000 2.042 193 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 193 L C 2.534 179.248 176.870 -0.259 0.000 1.076 193 L CA 1.279 55.948 54.840 -0.285 0.000 0.749 193 L CB -0.348 41.559 42.059 -0.254 0.000 0.893 193 L HN 0.286 nan 8.230 nan 0.000 0.432 194 E N -0.311 119.804 120.200 -0.142 0.000 2.051 194 E HA -0.258 4.091 4.350 -0.001 0.000 0.192 194 E C 2.275 178.830 176.600 -0.076 0.000 0.991 194 E CA 1.004 57.348 56.400 -0.094 0.000 0.799 194 E CB -0.122 29.541 29.700 -0.063 0.000 0.748 194 E HN 0.318 nan 8.360 nan 0.000 0.449 195 R N 1.041 121.495 120.500 -0.077 0.000 2.083 195 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 195 R C 2.342 178.633 176.300 -0.016 0.000 1.137 195 R CA 1.231 57.303 56.100 -0.046 0.000 0.951 195 R CB -0.307 29.963 30.300 -0.051 0.000 0.851 195 R HN 0.163 nan 8.270 nan 0.000 0.434 196 L N 0.560 121.747 121.223 -0.059 0.000 2.083 196 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 196 L C 2.895 179.835 176.870 0.117 0.000 1.083 196 L CA 1.567 56.407 54.840 -0.000 0.000 0.752 196 L CB -0.444 41.380 42.059 -0.392 0.000 0.899 196 L HN 0.439 nan 8.230 nan 0.000 0.433 197 Q N 0.091 119.873 119.800 -0.029 0.000 2.079 197 Q HA -0.200 4.139 4.340 -0.001 0.000 0.200 197 Q C 2.375 178.476 176.000 0.169 0.000 0.974 197 Q CA 1.316 57.203 55.803 0.139 0.000 0.840 197 Q CB 0.102 28.859 28.738 0.032 0.000 0.898 197 Q HN 0.412 nan 8.270 nan 0.000 0.430 198 R N 0.096 120.642 120.500 0.077 0.000 2.091 198 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 198 R C 2.395 178.719 176.300 0.040 0.000 1.136 198 R CA 1.156 57.286 56.100 0.051 0.000 0.959 198 R CB -0.118 30.191 30.300 0.015 0.000 0.856 198 R HN 0.048 nan 8.270 nan 0.000 0.437 199 K N -0.230 120.179 120.400 0.015 0.000 2.067 199 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 199 K C 1.489 177.972 176.600 -0.195 0.000 1.048 199 K CA 1.318 57.514 56.287 -0.152 0.000 0.954 199 K CB 0.227 32.555 32.500 -0.285 0.000 0.737 199 K HN 0.387 nan 8.250 nan 0.000 0.444 200 H N -1.174 118.060 119.070 0.273 0.000 2.827 200 H HA 0.195 4.751 4.556 -0.001 0.000 0.269 200 H C 1.053 176.634 175.328 0.422 0.000 1.031 200 H CA 0.512 56.765 56.048 0.342 0.000 1.202 200 H CB 0.974 30.959 29.762 0.373 0.000 1.511 200 H HN 0.343 nan 8.280 nan 0.000 0.517 201 G N 0.807 109.899 108.800 0.486 0.000 2.553 201 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.242 201 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.242 201 G C 0.471 175.729 174.900 0.597 0.000 1.277 201 G CA 0.137 45.476 45.100 0.398 0.000 0.910 201 G HN 0.983 nan 8.290 nan 0.000 0.576 202 G N -1.803 107.206 108.800 0.349 0.000 2.750 202 G HA2 0.427 4.386 3.960 -0.001 0.000 0.228 202 G HA3 0.427 4.386 3.960 -0.001 0.000 0.228 202 G C 0.002 175.153 174.900 0.419 0.000 1.367 202 G CA 1.422 46.704 45.100 0.304 0.000 0.871 202 G HN 2.725 nan 8.290 nan 0.000 0.560 203 M N -2.213 117.640 119.600 0.421 0.000 2.644 203 M HA 0.792 5.272 4.480 -0.001 0.000 0.273 203 M C -0.853 175.687 176.300 0.399 0.000 1.253 203 M CA -1.118 54.389 55.300 0.345 0.000 0.852 203 M CB 2.004 34.723 32.600 0.198 0.000 1.708 203 M HN 0.629 nan 8.290 nan 0.000 0.471 204 L N 2.441 123.827 121.223 0.272 0.000 2.305 204 L HA 0.721 5.061 4.340 -0.001 0.000 0.281 204 L C -1.159 175.850 176.870 0.232 0.000 1.085 204 L CA -0.782 54.206 54.840 0.247 0.000 0.813 204 L CB 1.680 43.830 42.059 0.153 0.000 1.157 204 L HN 0.603 nan 8.230 nan 0.000 0.436 205 V N 3.760 123.842 119.914 0.279 0.000 2.638 205 V HA 0.385 4.504 4.120 -0.001 0.000 0.306 205 V C -0.232 176.089 176.094 0.378 0.000 1.052 205 V CA -0.907 61.593 62.300 0.333 0.000 0.885 205 V CB 2.118 34.205 31.823 0.441 0.000 0.999 205 V HN 0.657 nan 8.190 nan 0.000 0.424 206 R N 3.827 124.475 120.500 0.246 0.000 2.234 206 R HA 0.270 4.609 4.340 -0.001 0.000 0.324 206 R C -0.026 176.261 176.300 -0.022 0.000 1.054 206 R CA 0.117 56.297 56.100 0.134 0.000 0.912 206 R CB 0.370 30.674 30.300 0.008 0.000 1.030 206 R HN 0.778 nan 8.270 nan 0.000 0.455 207 N N 5.525 124.157 118.700 -0.114 0.000 2.444 207 N HA 0.144 4.884 4.740 -0.001 0.000 0.271 207 N C -1.864 173.240 175.510 -0.677 0.000 1.069 207 N CA -1.900 50.725 53.050 -0.708 0.000 0.965 207 N CB 1.503 39.601 38.487 -0.648 0.000 1.092 207 N HN 0.449 nan 8.380 nan 0.000 0.476 208 P HA -0.041 nan 4.420 nan 0.000 0.230 208 P C 1.179 178.219 177.300 -0.433 0.000 1.158 208 P CA 0.820 63.584 63.100 -0.560 0.000 0.769 208 P CB 0.398 31.797 31.700 -0.503 0.000 0.807 209 L N -1.335 119.589 121.223 -0.499 0.000 2.554 209 L HA 0.061 4.401 4.340 -0.001 0.000 0.226 209 L C 1.018 177.770 176.870 -0.196 0.000 1.137 209 L CA 0.211 54.865 54.840 -0.309 0.000 0.863 209 L CB -0.458 41.417 42.059 -0.308 0.000 0.985 209 L HN -0.165 nan 8.230 nan 0.000 0.451 210 S N 0.155 115.741 115.700 -0.190 0.000 2.564 210 S HA 0.233 4.702 4.470 -0.001 0.000 0.278 210 S C 0.411 174.947 174.600 -0.106 0.000 1.333 210 S CA -0.418 57.735 58.200 -0.078 0.000 1.048 210 S CB 0.718 63.904 63.200 -0.022 0.000 0.900 210 S HN 0.168 nan 8.310 nan 0.000 0.505 211 R N 1.918 122.381 120.500 -0.061 0.000 2.679 211 R HA 0.185 4.524 4.340 -0.001 0.000 0.269 211 R C 1.198 177.427 176.300 -0.118 0.000 1.076 211 R CA -0.315 55.728 56.100 -0.096 0.000 1.160 211 R CB 0.216 30.489 30.300 -0.045 0.000 1.054 211 R HN 0.516 nan 8.270 nan 0.000 0.507 212 N N 0.051 118.607 118.700 -0.239 0.000 2.512 212 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 212 N C 0.866 176.453 175.510 0.128 0.000 1.073 212 N CA 1.121 54.003 53.050 -0.281 0.000 0.911 212 N CB -0.013 37.961 38.487 -0.856 0.000 0.964 212 N HN 0.555 nan 8.380 nan 0.000 0.447 213 S N -1.362 114.408 115.700 0.118 0.000 2.561 213 S HA 0.006 4.476 4.470 -0.001 0.000 0.225 213 S C 0.943 175.874 174.600 0.551 0.000 0.977 213 S CA 0.058 58.470 58.200 0.354 0.000 0.926 213 S CB 0.054 63.312 63.200 0.097 0.000 0.769 213 S HN 0.164 nan 8.310 nan 0.000 0.533 214 T N 0.096 114.891 114.554 0.401 0.000 2.893 214 T HA 0.306 4.655 4.350 -0.001 0.000 0.293 214 T C -0.365 174.414 174.700 0.131 0.000 1.027 214 T CA -0.703 61.630 62.100 0.388 0.000 0.988 214 T CB 1.342 70.355 68.868 0.242 0.000 1.043 214 T HN 0.256 nan 8.240 nan 0.000 0.461 215 H N 2.855 121.920 119.070 -0.008 0.000 2.524 215 H HA 0.195 4.750 4.556 -0.001 0.000 0.280 215 H C 0.561 175.868 175.328 -0.036 0.000 1.018 215 H CA 0.025 55.941 56.048 -0.221 0.000 1.165 215 H CB 0.250 29.908 29.762 -0.174 0.000 1.411 215 H HN 0.764 nan 8.280 nan 0.000 0.569 216 E N 0.904 121.185 120.200 0.135 0.000 2.502 216 E HA 0.059 4.408 4.350 -0.001 0.000 0.261 216 E C -0.502 176.151 176.600 0.088 0.000 0.974 216 E CA 0.377 56.819 56.400 0.071 0.000 0.936 216 E CB 0.805 30.529 29.700 0.041 0.000 0.926 216 E HN 0.233 nan 8.360 nan 0.000 0.459 217 M N 2.090 121.718 119.600 0.047 0.000 2.658 217 M HA 0.395 4.874 4.480 -0.001 0.000 0.295 217 M C -1.422 174.900 176.300 0.037 0.000 1.248 217 M CA -0.984 54.410 55.300 0.158 0.000 0.843 217 M CB 1.993 34.697 32.600 0.173 0.000 1.749 217 M HN 0.478 nan 8.290 nan 0.000 0.464 218 Y N -0.127 120.305 120.300 0.220 0.000 2.364 218 Y HA 0.315 4.864 4.550 -0.001 0.000 0.340 218 Y C -0.907 175.098 175.900 0.175 0.000 0.975 218 Y CA -0.446 57.746 58.100 0.153 0.000 1.089 218 Y CB 1.187 39.618 38.460 -0.047 0.000 1.192 218 Y HN 0.589 nan 8.280 nan 0.000 0.454 219 W N 7.509 128.886 121.300 0.128 0.000 2.416 219 W HA 0.517 5.175 4.660 -0.003 0.000 0.318 219 W C -1.105 175.556 176.519 0.237 0.000 1.150 219 W CA -1.731 55.714 57.345 0.167 0.000 1.392 219 W CB -0.255 29.288 29.460 0.138 0.000 1.311 219 W HN 0.389 nan 8.180 nan 0.000 0.436 220 I N 2.867 123.504 120.570 0.112 0.000 2.648 220 I HA 0.523 4.692 4.170 -0.001 0.000 0.304 220 I C 1.171 176.999 176.117 -0.481 0.000 1.009 220 I CA -0.658 60.501 61.300 -0.235 0.000 1.114 220 I CB 1.729 39.547 38.000 -0.303 0.000 1.293 220 I HN 0.354 nan 8.210 nan 0.000 0.449 221 S N 1.716 116.827 115.700 -0.983 0.000 2.436 221 S HA 0.105 4.575 4.470 -0.001 0.000 0.228 221 S C 0.507 174.812 174.600 -0.491 0.000 1.014 221 S CA 0.334 57.754 58.200 -1.300 0.000 0.950 221 S CB -0.697 61.514 63.200 -1.648 0.000 0.784 221 S HN 0.748 nan 8.310 nan 0.000 0.504 222 N N 2.245 120.752 118.700 -0.323 0.000 2.955 222 N HA 0.644 5.383 4.740 -0.001 0.000 0.242 222 N C -0.005 175.459 175.510 -0.076 0.000 1.123 222 N CA 0.162 53.112 53.050 -0.166 0.000 0.949 222 N CB 0.903 39.298 38.487 -0.153 0.000 1.214 222 N HN 0.576 nan 8.380 nan 0.000 0.504 223 G N -1.114 107.671 108.800 -0.026 0.000 2.328 223 G HA2 0.417 4.376 3.960 -0.001 0.000 0.295 223 G HA3 0.417 4.376 3.960 -0.001 0.000 0.295 223 G C -1.588 173.353 174.900 0.068 0.000 1.413 223 G CA -0.504 44.612 45.100 0.027 0.000 0.817 223 G HN 0.232 nan 8.290 nan 0.000 0.546 224 T N -1.790 112.810 114.554 0.076 0.000 2.816 224 T HA 0.962 5.311 4.350 -0.001 0.000 0.299 224 T C -0.088 174.664 174.700 0.086 0.000 1.230 224 T CA 0.939 63.092 62.100 0.089 0.000 1.007 224 T CB 1.577 70.485 68.868 0.067 0.000 1.289 224 T HN 2.591 nan 8.240 nan 0.000 0.508 225 G N 1.830 110.680 108.800 0.084 0.000 2.352 225 G HA2 0.178 4.138 3.960 -0.001 0.000 0.302 225 G HA3 0.178 4.138 3.960 -0.001 0.000 0.302 225 G C -1.668 173.274 174.900 0.069 0.000 1.370 225 G CA -0.900 44.245 45.100 0.074 0.000 0.918 225 G HN 0.779 nan 8.290 nan 0.000 0.610 226 N N 0.319 119.053 118.700 0.058 0.000 2.406 226 N HA 0.230 4.969 4.740 -0.001 0.000 0.251 226 N C 1.647 177.187 175.510 0.050 0.000 1.069 226 N CA -0.385 52.693 53.050 0.047 0.000 0.947 226 N CB 0.883 39.394 38.487 0.040 0.000 1.111 226 N HN 0.436 nan 8.380 nan 0.000 0.497 227 I N 3.268 123.862 120.570 0.040 0.000 2.142 227 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 227 I C 2.160 178.301 176.117 0.040 0.000 1.078 227 I CA 0.899 62.220 61.300 0.035 0.000 1.343 227 I CB -0.032 37.965 38.000 -0.005 0.000 1.046 227 I HN 0.353 nan 8.210 nan 0.000 0.405 228 V N 0.446 120.378 119.914 0.031 0.000 2.287 228 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 228 V C 2.563 178.686 176.094 0.048 0.000 1.053 228 V CA 2.392 64.714 62.300 0.037 0.000 1.027 228 V CB -0.564 31.276 31.823 0.027 0.000 0.646 228 V HN 0.418 nan 8.190 nan 0.000 0.447 229 S N 0.648 116.374 115.700 0.044 0.000 2.370 229 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 229 S C 2.191 176.823 174.600 0.054 0.000 1.033 229 S CA 1.796 60.023 58.200 0.046 0.000 1.011 229 S CB -0.475 62.750 63.200 0.042 0.000 0.852 229 S HN 0.843 nan 8.310 nan 0.000 0.457 230 S N 1.410 117.148 115.700 0.063 0.000 2.383 230 S HA -0.039 4.430 4.470 -0.001 0.000 0.227 230 S C 1.888 176.538 174.600 0.084 0.000 1.026 230 S CA 1.066 59.310 58.200 0.074 0.000 0.981 230 S CB -0.745 62.510 63.200 0.092 0.000 0.818 230 S HN 0.290 nan 8.310 nan 0.000 0.472 231 V N 3.281 123.254 119.914 0.098 0.000 2.270 231 V HA -0.147 3.973 4.120 -0.001 0.000 0.245 231 V C 2.587 178.773 176.094 0.153 0.000 1.043 231 V CA 1.953 64.345 62.300 0.152 0.000 1.014 231 V CB -1.071 30.829 31.823 0.129 0.000 0.645 231 V HN 0.465 nan 8.190 nan 0.000 0.447 232 N N -0.205 118.555 118.700 0.100 0.000 2.137 232 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 232 N C 1.799 177.337 175.510 0.048 0.000 1.017 232 N CA 1.615 54.711 53.050 0.076 0.000 0.859 232 N CB -0.380 38.142 38.487 0.058 0.000 1.002 232 N HN 0.392 nan 8.380 nan 0.000 0.428 233 M N 0.259 119.881 119.600 0.036 0.000 2.080 233 M HA -0.149 4.331 4.480 -0.001 0.000 0.260 233 M C 1.904 178.181 176.300 -0.038 0.000 1.068 233 M CA 1.277 56.581 55.300 0.008 0.000 1.109 233 M CB -0.149 32.461 32.600 0.017 0.000 1.342 233 M HN -0.055 nan 8.290 nan 0.000 0.405 234 V N -0.524 119.357 119.914 -0.055 0.000 2.358 234 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 234 V C 2.281 178.185 176.094 -0.316 0.000 1.047 234 V CA 1.969 64.141 62.300 -0.214 0.000 1.035 234 V CB -0.714 30.946 31.823 -0.271 0.000 0.658 234 V HN 0.457 nan 8.190 nan 0.000 0.452 235 S N -0.285 115.350 115.700 -0.108 0.000 2.370 235 S HA -0.220 4.249 4.470 -0.001 0.000 0.226 235 S C 2.087 176.654 174.600 -0.054 0.000 1.033 235 S CA 1.585 59.764 58.200 -0.035 0.000 1.011 235 S CB -0.330 62.950 63.200 0.134 0.000 0.852 235 S HN 0.541 nan 8.310 nan 0.000 0.457 236 R N 0.405 120.891 120.500 -0.025 0.000 2.075 236 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 236 R C 2.395 178.677 176.300 -0.031 0.000 1.126 236 R CA 1.089 57.189 56.100 -0.001 0.000 0.963 236 R CB -0.645 29.660 30.300 0.010 0.000 0.858 236 R HN 0.286 nan 8.270 nan 0.000 0.435 237 L N 1.292 122.463 121.223 -0.086 0.000 1.990 237 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 237 L C 2.040 178.827 176.870 -0.138 0.000 1.072 237 L CA 1.788 56.559 54.840 -0.114 0.000 0.755 237 L CB -0.366 41.598 42.059 -0.158 0.000 0.889 237 L HN 0.143 nan 8.230 nan 0.000 0.432 238 L N -1.437 119.647 121.223 -0.231 0.000 2.093 238 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 238 L C 2.505 179.333 176.870 -0.069 0.000 1.085 238 L CA 0.998 55.688 54.840 -0.251 0.000 0.755 238 L CB -0.486 41.167 42.059 -0.677 0.000 0.904 238 L HN 0.340 nan 8.230 nan 0.000 0.435 239 L N -0.180 121.085 121.223 0.071 0.000 2.027 239 L HA -0.226 4.113 4.340 -0.001 0.000 0.206 239 L C 2.317 179.310 176.870 0.205 0.000 1.074 239 L CA 1.479 56.485 54.840 0.277 0.000 0.745 239 L CB -0.495 41.720 42.059 0.260 0.000 0.898 239 L HN 0.336 nan 8.230 nan 0.000 0.433 240 N N 0.310 119.067 118.700 0.095 0.000 2.205 240 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 240 N C 1.817 177.376 175.510 0.083 0.000 1.015 240 N CA 1.120 54.219 53.050 0.082 0.000 0.862 240 N CB 0.046 38.553 38.487 0.033 0.000 0.986 240 N HN 0.122 nan 8.380 nan 0.000 0.429 241 R N -1.207 119.314 120.500 0.034 0.000 2.316 241 R HA -0.016 4.323 4.340 -0.001 0.000 0.202 241 R C 0.880 177.318 176.300 0.230 0.000 1.029 241 R CA 0.433 56.562 56.100 0.049 0.000 1.018 241 R CB -0.165 30.074 30.300 -0.101 0.000 0.888 241 R HN 0.288 nan 8.270 nan 0.000 0.471 242 F N 0.209 120.336 119.950 0.296 0.000 2.456 242 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 242 F C 2.631 178.483 175.800 0.087 0.000 1.104 242 F CA 1.311 59.388 58.000 0.128 0.000 1.435 242 F CB -0.536 38.455 39.000 -0.014 0.000 1.078 242 F HN 0.043 nan 8.300 nan 0.000 0.546 243 T N -2.147 112.565 114.554 0.263 0.000 3.067 243 T HA 0.048 4.397 4.350 -0.001 0.000 0.261 243 T C 0.750 175.521 174.700 0.118 0.000 1.110 243 T CA 0.198 62.394 62.100 0.160 0.000 1.113 243 T CB -0.172 68.768 68.868 0.120 0.000 0.917 243 T HN 0.068 nan 8.240 nan 0.000 0.499 244 M N 1.965 121.638 119.600 0.122 0.000 2.644 244 M HA 0.529 5.008 4.480 -0.001 0.000 0.304 244 M C -0.356 176.005 176.300 0.102 0.000 1.215 244 M CA -0.753 54.599 55.300 0.087 0.000 0.871 244 M CB 1.018 33.650 32.600 0.053 0.000 1.740 244 M HN 0.104 nan 8.290 nan 0.000 0.464 245 T N -0.262 114.343 114.554 0.085 0.000 2.903 245 T HA 0.117 4.466 4.350 -0.001 0.000 0.314 245 T C 0.185 174.953 174.700 0.114 0.000 1.078 245 T CA 0.081 62.244 62.100 0.105 0.000 1.114 245 T CB -0.224 68.695 68.868 0.085 0.000 0.987 245 T HN 0.862 nan 8.240 nan 0.000 0.548 246 H N 2.147 121.243 119.070 0.044 0.000 3.231 246 H HA 0.050 4.605 4.556 -0.001 0.000 0.280 246 H C 0.199 175.527 175.328 -0.001 0.000 0.901 246 H CA 0.138 56.198 56.048 0.019 0.000 1.414 246 H CB 0.278 30.051 29.762 0.018 0.000 1.433 246 H HN 0.339 nan 8.280 nan 0.000 0.549 247 R N 5.338 125.595 120.500 -0.405 0.000 2.221 247 R HA 0.218 4.557 4.340 -0.001 0.000 0.327 247 R C 0.170 176.112 176.300 -0.596 0.000 1.033 247 R CA -0.605 55.287 56.100 -0.346 0.000 0.887 247 R CB 0.503 30.671 30.300 -0.220 0.000 1.057 247 R HN 0.731 nan 8.270 nan 0.000 0.455 248 R N 3.540 123.848 120.500 -0.319 0.000 2.623 248 R HA 0.092 4.431 4.340 -0.001 0.000 0.271 248 R C -1.716 174.488 176.300 -0.159 0.000 1.043 248 R CA -0.831 55.169 56.100 -0.168 0.000 1.083 248 R CB -0.037 30.277 30.300 0.022 0.000 0.974 248 R HN 0.395 nan 8.270 nan 0.000 0.436 249 P HA -0.013 nan 4.420 nan 0.000 0.272 249 P C -0.699 176.560 177.300 -0.069 0.000 1.223 249 P CA -0.166 62.872 63.100 -0.103 0.000 0.784 249 P CB 0.630 32.288 31.700 -0.070 0.000 0.923 250 T N 3.681 118.190 114.554 -0.075 0.000 2.769 250 T HA 0.208 4.557 4.350 -0.001 0.000 0.293 250 T C 0.530 175.205 174.700 -0.042 0.000 0.931 250 T CA -0.006 62.062 62.100 -0.053 0.000 1.139 250 T CB -0.345 68.490 68.868 -0.055 0.000 0.881 250 T HN 0.172 nan 8.240 nan 0.000 0.532 251 I N 4.480 125.033 120.570 -0.027 0.000 2.315 251 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 251 I C 0.598 176.707 176.117 -0.013 0.000 1.006 251 I CA -0.532 60.757 61.300 -0.019 0.000 1.265 251 I CB 0.770 38.763 38.000 -0.011 0.000 1.387 251 I HN 0.537 nan 8.210 nan 0.000 0.475 252 E N 5.220 125.412 120.200 -0.013 0.000 2.299 252 E HA 0.443 4.792 4.350 -0.001 0.000 0.260 252 E C -0.381 176.219 176.600 0.000 0.000 0.944 252 E CA -1.051 55.346 56.400 -0.005 0.000 0.815 252 E CB 2.093 31.792 29.700 -0.002 0.000 1.252 252 E HN 0.266 nan 8.360 nan 0.000 0.418 253 K N 1.419 121.822 120.400 0.005 0.000 2.298 253 K HA 0.099 4.418 4.320 -0.001 0.000 0.280 253 K C -0.135 176.474 176.600 0.014 0.000 1.032 253 K CA -0.244 56.049 56.287 0.010 0.000 0.958 253 K CB 0.725 33.231 32.500 0.010 0.000 0.978 253 K HN 0.427 nan 8.250 nan 0.000 0.472 254 D N 1.020 121.434 120.400 0.024 0.000 2.377 254 D HA 0.062 4.701 4.640 -0.001 0.000 0.245 254 D C -0.461 175.865 176.300 0.043 0.000 1.196 254 D CA -0.459 53.561 54.000 0.033 0.000 0.962 254 D CB 0.945 41.774 40.800 0.049 0.000 1.127 254 D HN 0.196 nan 8.370 nan 0.000 0.471 255 V N -0.021 119.924 119.914 0.052 0.000 2.649 255 V HA 0.340 4.459 4.120 -0.001 0.000 0.292 255 V C 0.001 176.155 176.094 0.101 0.000 1.055 255 V CA -0.690 61.653 62.300 0.072 0.000 1.023 255 V CB 1.445 33.310 31.823 0.071 0.000 0.992 255 V HN 0.464 nan 8.190 nan 0.000 0.480 256 D N 3.425 123.887 120.400 0.103 0.000 2.373 256 D HA 0.342 4.981 4.640 -0.001 0.000 0.227 256 D C 0.480 176.866 176.300 0.144 0.000 1.091 256 D CA -0.293 53.778 54.000 0.117 0.000 0.840 256 D CB 1.478 42.331 40.800 0.088 0.000 1.060 256 D HN 0.646 nan 8.370 nan 0.000 0.502 257 L N 3.193 124.502 121.223 0.143 0.000 2.592 257 L HA 0.278 4.617 4.340 -0.001 0.000 0.227 257 L C 1.611 178.541 176.870 0.100 0.000 1.127 257 L CA 0.201 55.132 54.840 0.150 0.000 0.884 257 L CB -0.526 41.629 42.059 0.159 0.000 1.065 257 L HN 0.688 nan 8.230 nan 0.000 0.457 258 G N 0.722 109.544 108.800 0.036 0.000 2.569 258 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.259 258 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.259 258 G C -0.368 174.336 174.900 -0.328 0.000 1.263 258 G CA -0.185 44.842 45.100 -0.122 0.000 0.928 258 G HN 0.619 nan 8.290 nan 0.000 0.572 259 A N -1.699 121.027 122.820 -0.157 0.000 2.609 259 A HA 1.209 5.528 4.320 -0.001 0.000 0.291 259 A C 0.889 178.579 177.584 0.176 0.000 1.096 259 A CA 1.222 53.211 52.037 -0.080 0.000 0.684 259 A CB 1.112 19.982 19.000 -0.218 0.000 1.282 259 A HN 3.252 nan 8.150 nan 0.000 0.412 260 G N -0.791 108.151 108.800 0.236 0.000 2.603 260 G HA2 0.475 4.435 3.960 -0.001 0.000 0.686 260 G HA3 0.475 4.435 3.960 -0.001 0.000 0.686 260 G C -0.030 175.141 174.900 0.452 0.000 1.286 260 G CA 0.366 45.683 45.100 0.361 0.000 0.871 260 G HN 2.499 nan 8.290 nan 0.000 0.568 261 T N -1.614 113.116 114.554 0.294 0.000 2.912 261 T HA 0.828 5.177 4.350 -0.001 0.000 0.280 261 T C 0.604 175.247 174.700 -0.095 0.000 0.989 261 T CA -0.252 61.858 62.100 0.016 0.000 0.995 261 T CB 1.715 70.551 68.868 -0.053 0.000 1.077 261 T HN 0.845 nan 8.240 nan 0.000 0.531 262 R N 0.000 120.333 120.500 -0.278 0.000 2.786 262 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 262 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 262 R CB 0.000 30.104 30.300 -0.327 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535