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 3kcv_1_B DATA FIRST_RESID 30 DATA SEQUENCE HPLKTFYLAI TAGVFISIAF VFYITATTGT GTMPFGMAKL VGGICFSLGL DATA SEQUENCE ILCVVCGADL FTSTVLIVVA KASGRITWGQ LAKNWLNVYF GNLVGALLFV DATA SEQUENCE LLMWLSGEYM TANGQWGLNV LQTADHKVHH TFIEAVCLGI LANLMVCLAV DATA SEQUENCE WMSYSGRSLM DKAFIMVLPV AMFVASGFEH SIANMFMIPM GIVIRDFASP DATA SEQUENCE EFWTAVGSAP ENFSHLTVMN FITDNLIPVT IGNIIGGGLL VGLTYWVIYL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.375 175.328 0.078 0.000 0.993 30 H CA 0.000 56.078 56.048 0.051 0.000 1.023 30 H CB 0.000 29.785 29.762 0.039 0.000 1.292 31 P HA -0.179 nan 4.420 nan 0.000 0.217 31 P C 1.705 179.149 177.300 0.240 0.000 1.162 31 P CA 1.056 64.178 63.100 0.036 0.000 0.901 31 P CB 0.319 31.959 31.700 -0.099 0.000 0.793 32 L N -0.573 120.882 121.223 0.386 0.000 2.109 32 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 32 L C 2.319 179.470 176.870 0.468 0.000 1.086 32 L CA 1.805 56.902 54.840 0.429 0.000 0.760 32 L CB -0.963 41.314 42.059 0.364 0.000 0.910 32 L HN -0.169 nan 8.230 nan 0.000 0.437 33 K N -1.339 119.285 120.400 0.372 0.000 2.032 33 K HA -0.186 4.132 4.320 -0.002 0.000 0.209 33 K C 1.930 178.689 176.600 0.264 0.000 1.048 33 K CA 1.980 58.404 56.287 0.228 0.000 0.927 33 K CB -0.186 32.409 32.500 0.158 0.000 0.712 33 K HN 0.306 nan 8.250 nan 0.000 0.441 34 T N 0.850 115.560 114.554 0.260 0.000 2.720 34 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 34 T C 1.396 176.243 174.700 0.244 0.000 1.037 34 T CA 1.505 63.734 62.100 0.215 0.000 1.144 34 T CB -0.368 68.619 68.868 0.198 0.000 0.864 34 T HN 0.306 nan 8.240 nan 0.000 0.444 35 F N 0.620 120.684 119.950 0.189 0.000 2.095 35 F HA -0.156 4.368 4.527 -0.005 0.000 0.298 35 F C 1.961 177.817 175.800 0.094 0.000 1.104 35 F CA 1.235 59.325 58.000 0.150 0.000 1.232 35 F CB -0.474 38.614 39.000 0.147 0.000 0.987 35 F HN 0.207 nan 8.300 nan 0.000 0.475 36 Y N 0.078 120.448 120.300 0.117 0.000 2.200 36 Y HA -0.195 4.358 4.550 0.006 0.000 0.290 36 Y C 2.284 178.116 175.900 -0.114 0.000 1.137 36 Y CA 1.587 59.680 58.100 -0.012 0.000 1.163 36 Y CB -0.500 38.013 38.460 0.087 0.000 0.988 36 Y HN 0.030 nan 8.280 nan 0.000 0.518 37 L N -1.033 120.235 121.223 0.074 0.000 2.201 37 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 37 L C 2.546 179.334 176.870 -0.137 0.000 1.105 37 L CA 0.908 55.719 54.840 -0.047 0.000 0.775 37 L CB -0.582 41.477 42.059 -0.000 0.000 0.913 37 L HN 0.212 nan 8.230 nan 0.000 0.440 38 A N 0.063 122.805 122.820 -0.131 0.000 1.929 38 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 38 A C 2.237 179.654 177.584 -0.279 0.000 1.176 38 A CA 1.063 52.999 52.037 -0.168 0.000 0.628 38 A CB -0.481 18.455 19.000 -0.106 0.000 0.816 38 A HN 0.301 nan 8.150 nan 0.000 0.444 39 I N -0.402 119.916 120.570 -0.419 0.000 2.163 39 I HA -0.255 3.913 4.170 -0.002 0.000 0.243 39 I C 2.605 178.560 176.117 -0.270 0.000 1.085 39 I CA 1.859 62.926 61.300 -0.389 0.000 1.347 39 I CB -0.651 37.062 38.000 -0.479 0.000 1.044 39 I HN 0.258 nan 8.210 nan 0.000 0.408 40 T N 0.762 115.145 114.554 -0.285 0.000 2.684 40 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 40 T C 2.006 176.365 174.700 -0.570 0.000 1.036 40 T CA 1.589 63.445 62.100 -0.407 0.000 1.148 40 T CB -0.306 68.272 68.868 -0.482 0.000 0.863 40 T HN 0.511 nan 8.240 nan 0.000 0.436 41 A N 1.267 123.823 122.820 -0.440 0.000 1.908 41 A HA 0.052 4.371 4.320 -0.002 0.000 0.218 41 A C 2.634 180.134 177.584 -0.140 0.000 1.181 41 A CA 2.016 53.884 52.037 -0.283 0.000 0.627 41 A CB -1.418 17.493 19.000 -0.148 0.000 0.818 41 A HN 0.526 nan 8.150 nan 0.000 0.445 42 G N -0.700 108.012 108.800 -0.147 0.000 2.440 42 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 42 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 42 G C 1.522 176.353 174.900 -0.115 0.000 1.154 42 G CA 1.301 46.343 45.100 -0.095 0.000 0.767 42 G HN 0.339 nan 8.290 nan 0.000 0.552 43 V N 0.202 120.024 119.914 -0.154 0.000 2.358 43 V HA -0.054 4.065 4.120 -0.002 0.000 0.246 43 V C 2.520 178.440 176.094 -0.290 0.000 1.047 43 V CA 1.216 63.349 62.300 -0.278 0.000 1.035 43 V CB -0.539 31.202 31.823 -0.136 0.000 0.658 43 V HN 0.262 nan 8.190 nan 0.000 0.452 44 F N -0.612 119.133 119.950 -0.340 0.000 2.126 44 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 44 F C 2.140 177.718 175.800 -0.369 0.000 1.096 44 F CA 1.185 58.997 58.000 -0.314 0.000 1.255 44 F CB -0.807 38.076 39.000 -0.195 0.000 0.997 44 F HN 0.122 nan 8.300 nan 0.000 0.479 45 I N -0.608 119.896 120.570 -0.110 0.000 2.439 45 I HA -0.184 3.985 4.170 -0.002 0.000 0.251 45 I C 2.358 178.309 176.117 -0.278 0.000 1.139 45 I CA 1.067 62.251 61.300 -0.192 0.000 1.438 45 I CB -0.835 37.157 38.000 -0.013 0.000 1.085 45 I HN -0.084 nan 8.210 nan 0.000 0.427 46 S N 0.348 115.807 115.700 -0.402 0.000 2.368 46 S HA -0.079 4.390 4.470 -0.002 0.000 0.224 46 S C 2.105 176.261 174.600 -0.739 0.000 1.029 46 S CA 1.130 58.847 58.200 -0.805 0.000 0.988 46 S CB -0.281 62.415 63.200 -0.840 0.000 0.838 46 S HN 0.378 nan 8.310 nan 0.000 0.462 47 I N 1.906 122.037 120.570 -0.731 0.000 2.264 47 I HA -0.232 3.936 4.170 -0.002 0.000 0.248 47 I C 2.766 178.749 176.117 -0.223 0.000 1.111 47 I CA 1.170 62.227 61.300 -0.404 0.000 1.382 47 I CB -0.875 36.867 38.000 -0.430 0.000 1.060 47 I HN 0.272 nan 8.210 nan 0.000 0.418 48 A N 1.064 123.638 122.820 -0.410 0.000 1.865 48 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 48 A C 2.142 179.554 177.584 -0.286 0.000 1.191 48 A CA 1.652 53.286 52.037 -0.672 0.000 0.623 48 A CB -0.957 17.065 19.000 -1.631 0.000 0.826 48 A HN 0.311 nan 8.150 nan 0.000 0.444 49 F N -0.033 119.854 119.950 -0.105 0.000 2.186 49 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 49 F C 2.493 178.557 175.800 0.441 0.000 1.090 49 F CA 0.814 59.039 58.000 0.376 0.000 1.307 49 F CB -0.530 38.764 39.000 0.491 0.000 1.019 49 F HN 0.022 nan 8.300 nan 0.000 0.489 50 V N -0.624 119.605 119.914 0.525 0.000 2.295 50 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 50 V C 2.313 178.786 176.094 0.632 0.000 1.049 50 V CA 1.693 64.383 62.300 0.650 0.000 1.024 50 V CB -0.854 31.297 31.823 0.547 0.000 0.648 50 V HN 0.222 nan 8.190 nan 0.000 0.447 51 F N 0.176 120.293 119.950 0.279 0.000 2.126 51 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 51 F C 2.378 178.328 175.800 0.250 0.000 1.096 51 F CA 1.751 59.876 58.000 0.209 0.000 1.255 51 F CB -0.921 38.132 39.000 0.087 0.000 0.997 51 F HN 0.362 nan 8.300 nan 0.000 0.479 52 Y N 0.088 120.566 120.300 0.297 0.000 2.163 52 Y HA -0.186 4.363 4.550 -0.002 0.000 0.288 52 Y C 2.332 178.312 175.900 0.133 0.000 1.136 52 Y CA 1.787 59.990 58.100 0.171 0.000 1.147 52 Y CB -0.545 38.120 38.460 0.342 0.000 0.987 52 Y HN -0.054 nan 8.280 nan 0.000 0.509 53 I N 0.360 121.024 120.570 0.158 0.000 2.163 53 I HA -0.317 3.851 4.170 -0.002 0.000 0.243 53 I C 2.279 178.279 176.117 -0.194 0.000 1.085 53 I CA 2.083 63.252 61.300 -0.218 0.000 1.347 53 I CB -1.621 36.134 38.000 -0.408 0.000 1.044 53 I HN 0.307 nan 8.210 nan 0.000 0.408 54 T N 1.155 115.837 114.554 0.213 0.000 2.759 54 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 54 T C 1.928 176.710 174.700 0.137 0.000 1.042 54 T CA 1.624 63.957 62.100 0.388 0.000 1.140 54 T CB -0.209 68.997 68.868 0.563 0.000 0.864 54 T HN 0.483 nan 8.240 nan 0.000 0.455 55 A N 1.339 124.154 122.820 -0.008 0.000 1.930 55 A HA -0.028 4.291 4.320 -0.002 0.000 0.215 55 A C 2.488 179.965 177.584 -0.178 0.000 1.176 55 A CA 1.770 53.739 52.037 -0.114 0.000 0.632 55 A CB -0.751 18.097 19.000 -0.253 0.000 0.819 55 A HN 0.596 nan 8.150 nan 0.000 0.445 56 T N -3.533 110.833 114.554 -0.313 0.000 3.100 56 T HA 0.102 4.451 4.350 -0.002 0.000 0.253 56 T C 0.632 175.207 174.700 -0.209 0.000 1.118 56 T CA 0.666 62.570 62.100 -0.327 0.000 1.058 56 T CB -0.532 67.995 68.868 -0.567 0.000 0.953 56 T HN 0.138 nan 8.240 nan 0.000 0.515 57 T N 2.653 117.112 114.554 -0.158 0.000 2.799 57 T HA 0.472 4.820 4.350 -0.002 0.000 0.296 57 T C 1.111 175.795 174.700 -0.027 0.000 0.947 57 T CA 0.692 62.740 62.100 -0.085 0.000 1.141 57 T CB 0.150 69.011 68.868 -0.013 0.000 0.891 57 T HN 0.788 nan 8.240 nan 0.000 0.533 58 G N 3.021 111.809 108.800 -0.021 0.000 2.255 58 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.239 58 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.239 58 G C 0.353 175.244 174.900 -0.016 0.000 1.083 58 G CA 0.061 45.158 45.100 -0.005 0.000 0.826 58 G HN 1.087 nan 8.290 nan 0.000 0.493 59 T N -3.661 110.878 114.554 -0.025 0.000 3.571 59 T HA 0.542 4.891 4.350 -0.002 0.000 0.292 59 T C 1.748 176.446 174.700 -0.004 0.000 0.994 59 T CA 0.767 62.852 62.100 -0.026 0.000 0.996 59 T CB 0.705 69.539 68.868 -0.057 0.000 1.185 59 T HN 1.165 nan 8.240 nan 0.000 0.482 60 G N 1.380 110.184 108.800 0.006 0.000 2.443 60 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.219 60 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.219 60 G C 1.425 176.336 174.900 0.019 0.000 1.131 60 G CA 1.289 46.400 45.100 0.019 0.000 0.775 60 G HN 0.588 nan 8.290 nan 0.000 0.547 61 T N -0.123 114.437 114.554 0.010 0.000 3.043 61 T HA 0.213 4.562 4.350 -0.002 0.000 0.263 61 T C 1.318 176.023 174.700 0.009 0.000 1.094 61 T CA -0.116 61.989 62.100 0.008 0.000 1.127 61 T CB -0.305 68.565 68.868 0.003 0.000 0.905 61 T HN 0.056 nan 8.240 nan 0.000 0.490 62 M N 2.388 121.991 119.600 0.005 0.000 2.238 62 M HA 0.284 4.762 4.480 -0.002 0.000 0.347 62 M C -2.211 174.100 176.300 0.019 0.000 1.173 62 M CA -1.748 53.551 55.300 -0.002 0.000 1.147 62 M CB 0.815 33.400 32.600 -0.025 0.000 1.547 62 M HN -0.010 nan 8.290 nan 0.000 0.455 63 P HA -0.067 nan 4.420 nan 0.000 0.264 63 P C 0.182 177.515 177.300 0.055 0.000 1.193 63 P CA 0.145 63.270 63.100 0.041 0.000 0.763 63 P CB 0.211 31.920 31.700 0.015 0.000 0.810 64 F N 4.160 124.089 119.950 -0.034 0.000 2.120 64 F HA -0.179 4.346 4.527 -0.002 0.000 0.300 64 F C 2.151 177.925 175.800 -0.043 0.000 1.095 64 F CA 2.485 60.461 58.000 -0.040 0.000 1.249 64 F CB -0.922 38.054 39.000 -0.039 0.000 0.995 64 F HN 0.390 nan 8.300 nan 0.000 0.480 65 G N 0.888 109.638 108.800 -0.084 0.000 2.553 65 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 65 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 65 G C 1.511 176.269 174.900 -0.236 0.000 1.195 65 G CA 1.468 46.459 45.100 -0.181 0.000 0.779 65 G HN 0.377 nan 8.290 nan 0.000 0.577 66 M N 0.764 120.273 119.600 -0.152 0.000 2.288 66 M HA 0.215 4.694 4.480 -0.002 0.000 0.266 66 M C 2.969 179.171 176.300 -0.163 0.000 1.072 66 M CA 1.135 56.354 55.300 -0.135 0.000 1.132 66 M CB -1.037 31.512 32.600 -0.084 0.000 1.386 66 M HN 0.296 nan 8.290 nan 0.000 0.432 67 A N 1.284 123.995 122.820 -0.182 0.000 1.858 67 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 67 A C 2.264 179.693 177.584 -0.259 0.000 1.190 67 A CA 1.787 53.705 52.037 -0.198 0.000 0.617 67 A CB -0.482 18.418 19.000 -0.167 0.000 0.827 67 A HN 0.260 nan 8.150 nan 0.000 0.443 68 K N -0.605 119.570 120.400 -0.376 0.000 2.097 68 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 68 K C 1.778 178.250 176.600 -0.213 0.000 1.049 68 K CA 1.083 57.172 56.287 -0.331 0.000 0.933 68 K CB -0.724 31.392 32.500 -0.641 0.000 0.717 68 K HN 0.429 nan 8.250 nan 0.000 0.442 69 L N 0.228 121.314 121.223 -0.227 0.000 1.976 69 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 69 L C 1.844 178.628 176.870 -0.143 0.000 1.071 69 L CA 1.627 56.365 54.840 -0.171 0.000 0.746 69 L CB -0.721 41.249 42.059 -0.148 0.000 0.890 69 L HN -0.029 nan 8.230 nan 0.000 0.432 70 V N 0.455 120.281 119.914 -0.147 0.000 2.380 70 V HA -0.273 3.845 4.120 -0.002 0.000 0.251 70 V C 2.627 178.618 176.094 -0.172 0.000 1.063 70 V CA 1.803 64.010 62.300 -0.154 0.000 1.055 70 V CB -1.873 29.861 31.823 -0.148 0.000 0.657 70 V HN 0.680 nan 8.190 nan 0.000 0.455 71 G N 0.075 108.787 108.800 -0.148 0.000 2.418 71 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.217 71 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.217 71 G C 1.619 176.625 174.900 0.177 0.000 1.158 71 G CA 0.937 46.017 45.100 -0.033 0.000 0.771 71 G HN 0.587 nan 8.290 nan 0.000 0.545 72 G N 0.993 109.811 108.800 0.030 0.000 2.421 72 G HA2 -0.157 3.801 3.960 -0.002 0.000 0.216 72 G HA3 -0.157 3.801 3.960 -0.002 0.000 0.216 72 G C 1.778 176.653 174.900 -0.043 0.000 1.171 72 G CA 0.743 45.786 45.100 -0.096 0.000 0.775 72 G HN 0.426 nan 8.290 nan 0.000 0.543 73 I N 0.318 120.837 120.570 -0.084 0.000 2.335 73 I HA -0.226 3.943 4.170 -0.002 0.000 0.251 73 I C 2.578 178.631 176.117 -0.107 0.000 1.129 73 I CA 0.649 61.894 61.300 -0.092 0.000 1.402 73 I CB -0.123 37.802 38.000 -0.126 0.000 1.069 73 I HN 0.206 nan 8.210 nan 0.000 0.424 74 C N -0.453 118.719 119.300 -0.215 0.000 2.464 74 C HA -0.090 4.368 4.460 -0.002 0.000 0.278 74 C C 2.609 177.535 174.990 -0.107 0.000 1.375 74 C CA -0.085 58.629 59.018 -0.507 0.000 1.761 74 C CB -0.965 26.017 27.740 -1.262 0.000 1.944 74 C HN 0.516 nan 8.230 nan 0.000 0.509 75 F N 2.605 122.483 119.950 -0.120 0.000 2.269 75 F HA -0.136 4.391 4.527 -0.001 0.000 0.301 75 F C 2.557 178.330 175.800 -0.045 0.000 1.082 75 F CA 1.680 59.638 58.000 -0.071 0.000 1.360 75 F CB -0.117 38.747 39.000 -0.227 0.000 1.041 75 F HN 0.262 nan 8.300 nan 0.000 0.512 76 S N 0.237 116.016 115.700 0.131 0.000 2.507 76 S HA -0.180 4.289 4.470 -0.002 0.000 0.235 76 S C 2.147 176.753 174.600 0.012 0.000 0.988 76 S CA 0.876 59.132 58.200 0.094 0.000 0.944 76 S CB -0.990 62.262 63.200 0.087 0.000 0.762 76 S HN 0.594 nan 8.310 nan 0.000 0.526 77 L N 1.304 122.537 121.223 0.017 0.000 2.129 77 L HA -0.075 4.263 4.340 -0.002 0.000 0.212 77 L C 2.538 179.312 176.870 -0.160 0.000 1.087 77 L CA 1.673 56.501 54.840 -0.019 0.000 0.757 77 L CB -1.299 40.804 42.059 0.074 0.000 0.896 77 L HN 0.554 nan 8.230 nan 0.000 0.434 78 G N -0.028 108.619 108.800 -0.255 0.000 2.446 78 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 78 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 78 G C 1.463 176.279 174.900 -0.140 0.000 1.168 78 G CA 0.611 45.519 45.100 -0.320 0.000 0.771 78 G HN 0.251 nan 8.290 nan 0.000 0.551 79 L N 0.255 121.442 121.223 -0.059 0.000 2.095 79 L HA 0.178 4.517 4.340 -0.002 0.000 0.204 79 L C 2.966 179.860 176.870 0.039 0.000 1.080 79 L CA 0.840 55.700 54.840 0.034 0.000 0.759 79 L CB -1.026 41.080 42.059 0.078 0.000 0.914 79 L HN 0.234 nan 8.230 nan 0.000 0.439 80 I N -0.445 120.135 120.570 0.017 0.000 2.118 80 I HA -0.370 3.799 4.170 -0.002 0.000 0.241 80 I C 2.500 178.609 176.117 -0.014 0.000 1.070 80 I CA 1.016 62.327 61.300 0.018 0.000 1.327 80 I CB -0.310 37.704 38.000 0.023 0.000 1.034 80 I HN 0.178 nan 8.210 nan 0.000 0.405 81 L N 0.353 121.505 121.223 -0.117 0.000 1.956 81 L HA -0.317 4.022 4.340 -0.002 0.000 0.216 81 L C 2.708 179.643 176.870 0.109 0.000 1.073 81 L CA 1.913 56.595 54.840 -0.263 0.000 0.762 81 L CB -0.954 40.626 42.059 -0.799 0.000 0.889 81 L HN 0.376 nan 8.230 nan 0.000 0.433 82 C N -1.838 117.662 119.300 0.333 0.000 2.349 82 C HA -0.234 4.225 4.460 -0.002 0.000 0.274 82 C C 2.758 177.894 174.990 0.244 0.000 1.178 82 C CA 1.226 60.526 59.018 0.469 0.000 1.769 82 C CB -0.848 27.051 27.740 0.266 0.000 2.047 82 C HN 0.475 nan 8.230 nan 0.000 0.448 83 V N -0.419 119.593 119.914 0.163 0.000 2.221 83 V HA -0.182 3.937 4.120 -0.002 0.000 0.242 83 V C 2.339 178.502 176.094 0.116 0.000 1.041 83 V CA 2.141 64.520 62.300 0.132 0.000 0.995 83 V CB -0.825 31.067 31.823 0.115 0.000 0.635 83 V HN 0.430 nan 8.190 nan 0.000 0.448 84 V N -0.951 119.015 119.914 0.087 0.000 2.511 84 V HA -0.347 3.772 4.120 -0.002 0.000 0.257 84 V C 2.144 178.285 176.094 0.078 0.000 1.088 84 V CA 2.417 64.752 62.300 0.059 0.000 1.098 84 V CB -0.507 31.334 31.823 0.030 0.000 0.674 84 V HN 0.748 nan 8.190 nan 0.000 0.470 85 C N -0.464 118.917 119.300 0.135 0.000 2.926 85 C HA 0.495 4.953 4.460 -0.002 0.000 0.272 85 C C 1.432 176.496 174.990 0.122 0.000 1.249 85 C CA -0.199 58.916 59.018 0.161 0.000 1.691 85 C CB -1.180 26.754 27.740 0.324 0.000 1.983 85 C HN 0.802 nan 8.230 nan 0.000 0.615 86 G N 1.806 110.672 108.800 0.111 0.000 2.402 86 G HA2 0.207 4.165 3.960 -0.002 0.000 0.206 86 G HA3 0.207 4.165 3.960 -0.002 0.000 0.206 86 G C -0.365 174.551 174.900 0.026 0.000 0.637 86 G CA 0.365 45.512 45.100 0.079 0.000 0.974 86 G HN 1.121 nan 8.290 nan 0.000 0.308 87 A N 2.563 125.383 122.820 -0.000 0.000 2.408 87 A HA 0.655 4.973 4.320 -0.002 0.000 0.295 87 A C -0.282 177.269 177.584 -0.055 0.000 1.040 87 A CA -0.472 51.499 52.037 -0.110 0.000 0.707 87 A CB 1.504 20.289 19.000 -0.357 0.000 1.235 87 A HN 0.613 nan 8.150 nan 0.000 0.418 88 D N 1.502 121.880 120.400 -0.037 0.000 2.371 88 D HA 0.387 5.025 4.640 -0.002 0.000 0.256 88 D C -0.950 175.349 176.300 -0.000 0.000 1.193 88 D CA 0.608 54.614 54.000 0.010 0.000 0.881 88 D CB 0.825 41.655 40.800 0.050 0.000 1.143 88 D HN 0.404 nan 8.370 nan 0.000 0.473 89 L N 5.817 127.054 121.223 0.023 0.000 2.406 89 L HA 0.390 4.729 4.340 -0.002 0.000 0.272 89 L C -0.884 176.023 176.870 0.062 0.000 0.980 89 L CA -0.923 53.948 54.840 0.051 0.000 0.831 89 L CB 1.239 43.332 42.059 0.057 0.000 1.253 89 L HN 0.258 nan 8.230 nan 0.000 0.406 90 F N 5.767 125.677 119.950 -0.066 0.000 2.322 90 F HA -0.015 4.510 4.527 -0.003 0.000 0.429 90 F C 1.631 177.256 175.800 -0.291 0.000 0.916 90 F CA 1.906 59.797 58.000 -0.182 0.000 1.090 90 F CB 0.117 39.065 39.000 -0.087 0.000 0.867 90 F HN 0.989 nan 8.300 nan 0.000 0.518 91 T N -0.056 113.801 114.554 -1.161 0.000 8.709 91 T HA -0.401 3.948 4.350 -0.002 0.000 0.337 91 T C 1.591 176.100 174.700 -0.317 0.000 1.937 91 T CA 1.813 63.339 62.100 -0.956 0.000 2.878 91 T CB -2.381 65.750 68.868 -1.228 0.000 2.537 91 T HN 1.330 nan 8.240 nan 0.000 1.198 92 S N 1.933 117.533 115.700 -0.167 0.000 2.374 92 S HA -0.138 4.330 4.470 -0.002 0.000 0.227 92 S C 1.765 176.360 174.600 -0.008 0.000 1.037 92 S CA 1.851 60.028 58.200 -0.039 0.000 1.024 92 S CB -1.210 62.000 63.200 0.016 0.000 0.861 92 S HN 1.545 nan 8.310 nan 0.000 0.456 93 T N -1.066 113.486 114.554 -0.003 0.000 3.251 93 T HA 0.462 4.811 4.350 -0.002 0.000 0.259 93 T C 1.207 175.915 174.700 0.014 0.000 0.998 93 T CA -0.009 62.101 62.100 0.017 0.000 0.905 93 T CB 0.248 69.127 68.868 0.017 0.000 1.067 93 T HN 0.133 nan 8.240 nan 0.000 0.569 94 V N 1.615 121.540 119.914 0.018 0.000 2.282 94 V HA -0.170 3.949 4.120 -0.002 0.000 0.249 94 V C 2.460 178.520 176.094 -0.057 0.000 1.057 94 V CA 1.943 64.266 62.300 0.039 0.000 1.032 94 V CB -0.439 31.428 31.823 0.073 0.000 0.645 94 V HN 0.617 nan 8.190 nan 0.000 0.447 95 L N -1.518 119.644 121.223 -0.103 0.000 2.179 95 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 95 L C 2.379 179.158 176.870 -0.151 0.000 1.096 95 L CA 0.822 55.505 54.840 -0.261 0.000 0.779 95 L CB -0.517 41.214 42.059 -0.547 0.000 0.922 95 L HN 0.273 nan 8.230 nan 0.000 0.443 96 I N -0.083 120.498 120.570 0.019 0.000 2.118 96 I HA -0.273 3.896 4.170 -0.002 0.000 0.241 96 I C 2.487 178.552 176.117 -0.087 0.000 1.070 96 I CA 1.368 62.632 61.300 -0.060 0.000 1.327 96 I CB -0.557 37.270 38.000 -0.289 0.000 1.034 96 I HN -0.081 nan 8.210 nan 0.000 0.405 97 V N -0.270 119.594 119.914 -0.084 0.000 2.392 97 V HA -0.257 3.862 4.120 -0.002 0.000 0.249 97 V C 2.457 178.479 176.094 -0.119 0.000 1.059 97 V CA 1.528 63.776 62.300 -0.086 0.000 1.051 97 V CB -0.460 31.321 31.823 -0.070 0.000 0.658 97 V HN 0.260 nan 8.190 nan 0.000 0.455 98 V N 0.149 119.975 119.914 -0.146 0.000 2.358 98 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 98 V C 2.615 178.647 176.094 -0.103 0.000 1.047 98 V CA 1.911 64.109 62.300 -0.171 0.000 1.035 98 V CB -0.958 30.750 31.823 -0.193 0.000 0.658 98 V HN 0.567 nan 8.190 nan 0.000 0.452 99 A N -0.721 122.068 122.820 -0.052 0.000 2.014 99 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 99 A C 1.923 179.537 177.584 0.051 0.000 1.163 99 A CA 1.002 53.072 52.037 0.054 0.000 0.652 99 A CB -0.336 18.818 19.000 0.256 0.000 0.808 99 A HN 0.504 nan 8.150 nan 0.000 0.449 100 K N -0.306 120.101 120.400 0.010 0.000 2.790 100 K HA 0.362 4.681 4.320 -0.002 0.000 0.229 100 K C 0.448 177.041 176.600 -0.012 0.000 1.040 100 K CA 0.379 56.675 56.287 0.014 0.000 1.211 100 K CB -0.096 32.408 32.500 0.007 0.000 1.002 100 K HN 0.434 nan 8.250 nan 0.000 0.479 101 A N -0.920 121.888 122.820 -0.021 0.000 2.654 101 A HA 0.086 4.405 4.320 -0.002 0.000 0.203 101 A C 0.534 178.109 177.584 -0.015 0.000 1.306 101 A CA -0.282 51.734 52.037 -0.035 0.000 1.041 101 A CB 0.396 19.341 19.000 -0.092 0.000 1.217 101 A HN 0.084 nan 8.150 nan 0.000 0.510 102 S N -0.625 115.074 115.700 -0.001 0.000 3.521 102 S HA -0.142 4.326 4.470 -0.002 0.000 0.328 102 S C 1.355 175.952 174.600 -0.004 0.000 1.165 102 S CA 1.356 59.563 58.200 0.012 0.000 0.941 102 S CB -1.878 61.338 63.200 0.027 0.000 0.951 102 S HN 2.539 nan 8.310 nan 0.000 0.539 103 G N 1.355 110.137 108.800 -0.029 0.000 2.338 103 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.296 103 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.296 103 G C 0.242 175.193 174.900 0.086 0.000 1.040 103 G CA 0.954 46.051 45.100 -0.004 0.000 1.004 103 G HN 1.132 nan 8.290 nan 0.000 0.509 104 R N -1.075 119.460 120.500 0.057 0.000 2.539 104 R HA 0.458 4.797 4.340 -0.002 0.000 0.342 104 R C 0.815 177.160 176.300 0.074 0.000 0.941 104 R CA -0.442 55.731 56.100 0.122 0.000 1.146 104 R CB 0.353 30.718 30.300 0.109 0.000 1.541 104 R HN 0.424 nan 8.270 nan 0.000 0.525 105 I N 2.582 123.127 120.570 -0.042 0.000 3.021 105 I HA 0.204 4.373 4.170 -0.002 0.000 0.303 105 I C 0.090 176.139 176.117 -0.113 0.000 1.044 105 I CA -0.374 60.877 61.300 -0.083 0.000 1.266 105 I CB 1.546 39.456 38.000 -0.150 0.000 1.447 105 I HN 0.320 nan 8.210 nan 0.000 0.593 106 T N 1.019 115.566 114.554 -0.011 0.000 2.918 106 T HA 0.189 4.538 4.350 -0.002 0.000 0.283 106 T C 0.901 175.650 174.700 0.081 0.000 1.001 106 T CA -0.533 61.692 62.100 0.209 0.000 1.041 106 T CB 1.134 70.106 68.868 0.173 0.000 1.028 106 T HN 0.662 nan 8.240 nan 0.000 0.511 107 W N 0.847 122.063 121.300 -0.139 0.000 2.443 107 W HA 0.056 4.716 4.660 -0.000 0.000 0.296 107 W C 2.557 178.968 176.519 -0.180 0.000 1.202 107 W CA 0.559 57.799 57.345 -0.175 0.000 1.312 107 W CB -0.664 28.675 29.460 -0.202 0.000 1.120 107 W HN 1.013 nan 8.180 nan 0.000 0.536 108 G N 1.025 109.868 108.800 0.073 0.000 2.476 108 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.218 108 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.218 108 G C 1.315 176.174 174.900 -0.069 0.000 1.164 108 G CA 1.006 46.094 45.100 -0.021 0.000 0.768 108 G HN 0.329 nan 8.290 nan 0.000 0.560 109 Q N -0.463 119.302 119.800 -0.059 0.000 2.291 109 Q HA 0.161 4.500 4.340 -0.002 0.000 0.205 109 Q C 2.411 178.324 176.000 -0.144 0.000 0.970 109 Q CA 0.493 56.247 55.803 -0.083 0.000 0.876 109 Q CB -0.098 28.602 28.738 -0.062 0.000 0.935 109 Q HN 0.481 nan 8.270 nan 0.000 0.455 110 L N -0.791 120.300 121.223 -0.221 0.000 2.375 110 L HA 0.120 4.459 4.340 -0.002 0.000 0.215 110 L C 0.884 177.533 176.870 -0.368 0.000 1.108 110 L CA 0.410 55.053 54.840 -0.329 0.000 0.830 110 L CB 0.328 42.048 42.059 -0.564 0.000 0.959 110 L HN 0.094 nan 8.230 nan 0.000 0.457 111 A N -1.003 121.579 122.820 -0.397 0.000 2.573 111 A HA 0.160 4.479 4.320 -0.002 0.000 0.269 111 A C 1.344 178.648 177.584 -0.466 0.000 0.901 111 A CA -0.400 51.237 52.037 -0.666 0.000 1.066 111 A CB -0.116 18.244 19.000 -1.068 0.000 1.221 111 A HN 0.272 nan 8.150 nan 0.000 0.483 112 K N 0.512 120.779 120.400 -0.223 0.000 1.975 112 K HA -0.194 4.125 4.320 -0.002 0.000 0.225 112 K C 1.008 177.611 176.600 0.004 0.000 1.050 112 K CA 1.935 58.166 56.287 -0.092 0.000 0.992 112 K CB -0.559 31.913 32.500 -0.046 0.000 0.738 112 K HN 0.398 nan 8.250 nan 0.000 0.446 113 N N -0.504 118.243 118.700 0.079 0.000 2.609 113 N HA -0.074 4.665 4.740 -0.002 0.000 0.190 113 N C 1.124 176.853 175.510 0.365 0.000 1.157 113 N CA -0.002 53.164 53.050 0.195 0.000 0.918 113 N CB -0.062 38.537 38.487 0.186 0.000 0.978 113 N HN 0.304 nan 8.380 nan 0.000 0.448 114 W N 1.151 122.526 121.300 0.125 0.000 2.304 114 W HA -0.202 4.456 4.660 -0.004 0.000 0.315 114 W C 2.084 178.820 176.519 0.362 0.000 1.233 114 W CA 0.556 58.035 57.345 0.224 0.000 1.261 114 W CB -1.073 28.482 29.460 0.157 0.000 1.150 114 W HN 0.178 nan 8.180 nan 0.000 0.494 115 L N 1.003 122.508 121.223 0.470 0.000 2.093 115 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 115 L C 1.901 179.005 176.870 0.391 0.000 1.085 115 L CA 2.442 57.496 54.840 0.357 0.000 0.755 115 L CB -1.620 40.573 42.059 0.223 0.000 0.904 115 L HN -0.001 nan 8.230 nan 0.000 0.435 116 N N -1.068 117.834 118.700 0.336 0.000 2.188 116 N HA -0.154 4.585 4.740 -0.002 0.000 0.184 116 N C 1.773 177.538 175.510 0.426 0.000 1.018 116 N CA 1.502 54.764 53.050 0.353 0.000 0.858 116 N CB -0.136 38.512 38.487 0.268 0.000 0.989 116 N HN 0.222 nan 8.380 nan 0.000 0.426 117 V N 0.048 120.188 119.914 0.376 0.000 2.295 117 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 117 V C 1.815 178.082 176.094 0.288 0.000 1.049 117 V CA 1.740 64.220 62.300 0.299 0.000 1.024 117 V CB -0.851 31.151 31.823 0.300 0.000 0.648 117 V HN 0.379 nan 8.190 nan 0.000 0.447 118 Y N -0.153 120.293 120.300 0.243 0.000 2.081 118 Y HA -0.344 4.204 4.550 -0.003 0.000 0.280 118 Y C 2.257 178.198 175.900 0.069 0.000 1.163 118 Y CA 2.311 60.448 58.100 0.061 0.000 1.135 118 Y CB -0.509 37.911 38.460 -0.066 0.000 0.970 118 Y HN 0.269 nan 8.280 nan 0.000 0.498 119 F N -0.049 120.027 119.950 0.210 0.000 2.186 119 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 119 F C 2.369 178.213 175.800 0.073 0.000 1.090 119 F CA 1.537 59.642 58.000 0.174 0.000 1.307 119 F CB -0.671 38.500 39.000 0.286 0.000 1.019 119 F HN 0.072 nan 8.300 nan 0.000 0.489 120 G N -0.182 108.752 108.800 0.224 0.000 2.418 120 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.217 120 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.217 120 G C 1.380 176.085 174.900 -0.325 0.000 1.158 120 G CA 1.112 45.948 45.100 -0.440 0.000 0.771 120 G HN 0.436 nan 8.290 nan 0.000 0.545 121 N N 0.047 118.628 118.700 -0.198 0.000 2.043 121 N HA -0.146 4.593 4.740 -0.002 0.000 0.193 121 N C 2.116 177.502 175.510 -0.206 0.000 1.037 121 N CA 1.220 54.153 53.050 -0.196 0.000 0.851 121 N CB -0.212 38.160 38.487 -0.192 0.000 1.027 121 N HN 0.277 nan 8.380 nan 0.000 0.422 122 L N 1.099 122.151 121.223 -0.285 0.000 2.042 122 L HA -0.121 4.217 4.340 -0.002 0.000 0.210 122 L C 1.962 178.724 176.870 -0.181 0.000 1.076 122 L CA 1.296 55.983 54.840 -0.255 0.000 0.749 122 L CB -0.368 41.460 42.059 -0.385 0.000 0.893 122 L HN -0.022 nan 8.230 nan 0.000 0.432 123 V N 0.452 120.241 119.914 -0.209 0.000 2.287 123 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 123 V C 2.665 178.719 176.094 -0.066 0.000 1.053 123 V CA 1.951 64.189 62.300 -0.104 0.000 1.027 123 V CB -1.640 30.182 31.823 -0.001 0.000 0.646 123 V HN 0.669 nan 8.190 nan 0.000 0.447 124 G N -0.508 108.219 108.800 -0.121 0.000 2.476 124 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.218 124 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.218 124 G C 1.779 176.701 174.900 0.037 0.000 1.164 124 G CA 1.249 46.307 45.100 -0.070 0.000 0.768 124 G HN 0.630 nan 8.290 nan 0.000 0.560 125 A N 0.576 123.422 122.820 0.043 0.000 1.877 125 A HA 0.077 4.396 4.320 -0.002 0.000 0.216 125 A C 2.482 180.218 177.584 0.254 0.000 1.186 125 A CA 1.410 53.555 52.037 0.181 0.000 0.620 125 A CB -0.500 18.607 19.000 0.178 0.000 0.822 125 A HN 0.354 nan 8.150 nan 0.000 0.443 126 L N -0.765 120.535 121.223 0.128 0.000 2.013 126 L HA -0.237 4.101 4.340 -0.002 0.000 0.212 126 L C 2.655 179.596 176.870 0.119 0.000 1.073 126 L CA 1.394 56.291 54.840 0.097 0.000 0.753 126 L CB -0.658 41.418 42.059 0.029 0.000 0.890 126 L HN 0.385 nan 8.230 nan 0.000 0.432 127 L N -1.460 119.833 121.223 0.118 0.000 2.042 127 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 127 L C 2.537 179.519 176.870 0.187 0.000 1.076 127 L CA 1.396 56.310 54.840 0.123 0.000 0.749 127 L CB -0.448 41.676 42.059 0.107 0.000 0.893 127 L HN 0.155 nan 8.230 nan 0.000 0.432 128 F N -0.472 119.538 119.950 0.100 0.000 2.186 128 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 128 F C 2.254 178.203 175.800 0.249 0.000 1.090 128 F CA 1.133 59.214 58.000 0.136 0.000 1.307 128 F CB -0.244 38.811 39.000 0.092 0.000 1.019 128 F HN -0.262 nan 8.300 nan 0.000 0.489 129 V N 0.445 120.593 119.914 0.389 0.000 2.332 129 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 129 V C 2.421 178.555 176.094 0.066 0.000 1.055 129 V CA 1.939 64.374 62.300 0.224 0.000 1.038 129 V CB -0.816 31.055 31.823 0.080 0.000 0.651 129 V HN 0.450 nan 8.190 nan 0.000 0.450 130 L N -0.093 121.155 121.223 0.042 0.000 2.017 130 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 130 L C 2.234 179.109 176.870 0.008 0.000 1.073 130 L CA 2.192 57.044 54.840 0.021 0.000 0.745 130 L CB -0.741 41.324 42.059 0.011 0.000 0.894 130 L HN 0.312 nan 8.230 nan 0.000 0.432 131 L N -0.820 120.366 121.223 -0.063 0.000 2.042 131 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 131 L C 2.383 179.127 176.870 -0.209 0.000 1.076 131 L CA 2.152 56.905 54.840 -0.144 0.000 0.749 131 L CB -0.752 41.185 42.059 -0.204 0.000 0.893 131 L HN 0.393 nan 8.230 nan 0.000 0.432 132 M N -1.162 118.284 119.600 -0.258 0.000 2.117 132 M HA -0.225 4.254 4.480 -0.002 0.000 0.262 132 M C 2.023 178.252 176.300 -0.119 0.000 1.065 132 M CA 1.679 56.848 55.300 -0.219 0.000 1.114 132 M CB -1.140 31.428 32.600 -0.053 0.000 1.361 132 M HN 0.607 nan 8.290 nan 0.000 0.408 133 W N 0.373 121.543 121.300 -0.217 0.000 2.354 133 W HA -0.219 4.440 4.660 -0.003 0.000 0.315 133 W C 1.613 177.989 176.519 -0.238 0.000 1.206 133 W CA 1.267 58.455 57.345 -0.262 0.000 1.290 133 W CB -0.413 28.870 29.460 -0.295 0.000 1.152 133 W HN 0.134 nan 8.180 nan 0.000 0.489 134 L N 1.653 122.726 121.223 -0.250 0.000 2.127 134 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 134 L C 2.706 179.378 176.870 -0.330 0.000 1.089 134 L CA 1.878 56.537 54.840 -0.303 0.000 0.757 134 L CB -1.405 40.577 42.059 -0.129 0.000 0.899 134 L HN 0.086 nan 8.230 nan 0.000 0.434 135 S N 0.039 115.559 115.700 -0.299 0.000 2.507 135 S HA -0.037 4.432 4.470 -0.002 0.000 0.235 135 S C 1.534 175.955 174.600 -0.297 0.000 0.988 135 S CA 0.503 58.543 58.200 -0.266 0.000 0.944 135 S CB -0.451 62.599 63.200 -0.251 0.000 0.762 135 S HN 0.585 nan 8.310 nan 0.000 0.526 136 G N 1.270 109.820 108.800 -0.416 0.000 2.295 136 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.287 136 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.287 136 G C 0.278 175.073 174.900 -0.175 0.000 1.055 136 G CA 0.597 45.493 45.100 -0.340 0.000 0.922 136 G HN 0.685 nan 8.290 nan 0.000 0.503 137 E N -0.550 119.505 120.200 -0.240 0.000 2.400 137 E HA 0.062 4.411 4.350 -0.002 0.000 0.195 137 E C 2.017 178.460 176.600 -0.260 0.000 1.012 137 E CA 0.873 57.054 56.400 -0.365 0.000 0.875 137 E CB -0.232 29.084 29.700 -0.639 0.000 0.859 137 E HN 0.886 nan 8.360 nan 0.000 0.498 138 Y N -0.503 119.633 120.300 -0.274 0.000 2.465 138 Y HA -0.007 4.542 4.550 -0.002 0.000 0.289 138 Y C 1.297 177.223 175.900 0.044 0.000 1.150 138 Y CA 0.673 58.776 58.100 0.005 0.000 1.293 138 Y CB -0.428 37.979 38.460 -0.088 0.000 0.977 138 Y HN 0.066 nan 8.280 nan 0.000 0.556 139 M N 0.609 119.989 119.600 -0.367 0.000 2.495 139 M HA 0.122 4.601 4.480 -0.002 0.000 0.237 139 M C 0.127 176.364 176.300 -0.105 0.000 1.131 139 M CA 0.179 55.279 55.300 -0.334 0.000 1.032 139 M CB -0.914 31.453 32.600 -0.390 0.000 1.513 139 M HN 0.074 nan 8.290 nan 0.000 0.488 140 T N 1.815 116.335 114.554 -0.057 0.000 2.902 140 T HA 0.253 4.602 4.350 -0.002 0.000 0.301 140 T C 0.885 175.636 174.700 0.085 0.000 1.012 140 T CA 0.850 62.938 62.100 -0.020 0.000 1.151 140 T CB 0.388 69.183 68.868 -0.123 0.000 0.946 140 T HN 0.507 nan 8.240 nan 0.000 0.542 141 A N 4.783 127.632 122.820 0.047 0.000 2.930 141 A HA -0.225 4.094 4.320 -0.002 0.000 0.273 141 A C 0.985 178.590 177.584 0.035 0.000 1.435 141 A CA 0.884 52.953 52.037 0.054 0.000 0.780 141 A CB -2.497 16.560 19.000 0.095 0.000 1.034 141 A HN 1.167 nan 8.150 nan 0.000 0.562 142 N N -2.503 116.202 118.700 0.007 0.000 2.740 142 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 142 N C 1.155 176.659 175.510 -0.009 0.000 1.062 142 N CA 1.847 54.889 53.050 -0.013 0.000 0.704 142 N CB -1.071 37.407 38.487 -0.016 0.000 0.968 142 N HN 2.559 nan 8.380 nan 0.000 0.547 143 G N -0.935 107.886 108.800 0.035 0.000 2.213 143 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.236 143 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.236 143 G C 0.691 175.711 174.900 0.201 0.000 0.991 143 G CA 0.486 45.670 45.100 0.139 0.000 0.629 143 G HN 0.453 nan 8.290 nan 0.000 0.517 144 Q N -0.851 119.023 119.800 0.125 0.000 2.226 144 Q HA -0.051 4.288 4.340 -0.002 0.000 0.204 144 Q C 2.004 178.098 176.000 0.156 0.000 0.975 144 Q CA 1.688 57.555 55.803 0.106 0.000 0.866 144 Q CB -0.206 28.570 28.738 0.064 0.000 0.915 144 Q HN 0.809 nan 8.270 nan 0.000 0.440 145 W N 1.190 122.524 121.300 0.056 0.000 2.332 145 W HA -0.165 4.493 4.660 -0.003 0.000 0.321 145 W C 2.318 178.893 176.519 0.094 0.000 1.219 145 W CA 2.312 59.696 57.345 0.064 0.000 1.277 145 W CB -0.724 28.768 29.460 0.054 0.000 1.161 145 W HN 0.236 nan 8.180 nan 0.000 0.476 146 G N 0.324 109.425 108.800 0.501 0.000 2.469 146 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.219 146 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.219 146 G C 1.348 176.409 174.900 0.269 0.000 1.150 146 G CA 1.244 46.562 45.100 0.364 0.000 0.763 146 G HN 0.310 nan 8.290 nan 0.000 0.561 147 L N 1.031 122.443 121.223 0.315 0.000 2.056 147 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 147 L C 2.309 179.173 176.870 -0.009 0.000 1.078 147 L CA 1.946 56.879 54.840 0.155 0.000 0.749 147 L CB -0.663 41.455 42.059 0.099 0.000 0.901 147 L HN 0.183 nan 8.230 nan 0.000 0.433 148 N N -0.622 118.032 118.700 -0.076 0.000 2.205 148 N HA -0.169 4.569 4.740 -0.002 0.000 0.186 148 N C 1.742 177.117 175.510 -0.224 0.000 1.015 148 N CA 1.625 54.577 53.050 -0.165 0.000 0.862 148 N CB -0.190 38.140 38.487 -0.261 0.000 0.986 148 N HN 0.289 nan 8.380 nan 0.000 0.429 149 V N 0.746 120.480 119.914 -0.299 0.000 2.307 149 V HA -0.156 3.963 4.120 -0.002 0.000 0.245 149 V C 2.390 178.321 176.094 -0.270 0.000 1.045 149 V CA 1.158 63.267 62.300 -0.318 0.000 1.024 149 V CB -0.438 31.202 31.823 -0.305 0.000 0.651 149 V HN 0.268 nan 8.190 nan 0.000 0.449 150 L N -0.685 120.377 121.223 -0.269 0.000 2.046 150 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 150 L C 2.641 179.202 176.870 -0.515 0.000 1.077 150 L CA 1.661 56.210 54.840 -0.485 0.000 0.747 150 L CB -0.477 41.156 42.059 -0.710 0.000 0.896 150 L HN 0.352 nan 8.230 nan 0.000 0.432 151 Q N -1.007 118.622 119.800 -0.285 0.000 2.079 151 Q HA -0.152 4.187 4.340 -0.002 0.000 0.200 151 Q C 2.190 178.181 176.000 -0.015 0.000 0.974 151 Q CA 1.995 57.755 55.803 -0.072 0.000 0.840 151 Q CB -0.069 28.687 28.738 0.030 0.000 0.898 151 Q HN 0.454 nan 8.270 nan 0.000 0.430 152 T N 0.596 115.121 114.554 -0.047 0.000 2.668 152 T HA -0.152 4.197 4.350 -0.002 0.000 0.262 152 T C 1.888 176.564 174.700 -0.040 0.000 1.045 152 T CA 1.284 63.393 62.100 0.014 0.000 1.152 152 T CB -0.408 68.452 68.868 -0.013 0.000 0.864 152 T HN 0.386 nan 8.240 nan 0.000 0.419 153 A N 1.411 124.128 122.820 -0.171 0.000 1.972 153 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 153 A C 2.045 179.519 177.584 -0.184 0.000 1.169 153 A CA 2.096 54.005 52.037 -0.214 0.000 0.635 153 A CB -0.768 18.059 19.000 -0.289 0.000 0.810 153 A HN 0.549 nan 8.150 nan 0.000 0.446 154 D N -1.024 119.281 120.400 -0.159 0.000 2.075 154 D HA -0.234 4.405 4.640 -0.002 0.000 0.196 154 D C 1.819 177.955 176.300 -0.273 0.000 0.985 154 D CA 1.745 55.638 54.000 -0.179 0.000 0.834 154 D CB -0.430 40.374 40.800 0.006 0.000 0.987 154 D HN 0.586 nan 8.370 nan 0.000 0.452 155 H N 0.654 119.648 119.070 -0.126 0.000 2.362 155 H HA -0.118 4.436 4.556 -0.002 0.000 0.294 155 H C 1.779 176.981 175.328 -0.210 0.000 1.113 155 H CA 2.226 58.238 56.048 -0.060 0.000 1.253 155 H CB -0.058 29.713 29.762 0.014 0.000 1.363 155 H HN 0.110 nan 8.280 nan 0.000 0.494 156 K N -0.166 119.995 120.400 -0.399 0.000 2.209 156 K HA -0.054 4.264 4.320 -0.002 0.000 0.204 156 K C 1.797 178.228 176.600 -0.282 0.000 1.048 156 K CA 1.359 57.450 56.287 -0.327 0.000 0.940 156 K CB 0.107 32.579 32.500 -0.047 0.000 0.729 156 K HN 0.428 nan 8.250 nan 0.000 0.451 157 V N -2.029 117.683 119.914 -0.335 0.000 3.577 157 V HA 0.028 4.147 4.120 -0.002 0.000 0.294 157 V C 0.324 176.225 176.094 -0.323 0.000 1.317 157 V CA 0.443 62.599 62.300 -0.240 0.000 1.169 157 V CB -0.890 30.833 31.823 -0.167 0.000 1.011 157 V HN 0.193 nan 8.190 nan 0.000 0.426 158 H N 0.165 119.040 119.070 -0.325 0.000 2.524 158 H HA 0.424 4.978 4.556 -0.002 0.000 0.297 158 H C -0.311 174.856 175.328 -0.268 0.000 1.115 158 H CA -0.430 55.463 56.048 -0.259 0.000 1.027 158 H CB 0.003 29.619 29.762 -0.243 0.000 1.591 158 H HN 0.455 nan 8.280 nan 0.000 0.543 159 H N 0.853 119.969 119.070 0.076 0.000 2.459 159 H HA 0.099 4.654 4.556 -0.002 0.000 0.332 159 H C 0.426 175.808 175.328 0.090 0.000 1.094 159 H CA -0.583 55.501 56.048 0.059 0.000 1.224 159 H CB 1.378 31.146 29.762 0.011 0.000 1.449 159 H HN 0.333 nan 8.280 nan 0.000 0.484 160 T N 0.840 115.531 114.554 0.228 0.000 2.930 160 T HA -0.061 4.287 4.350 -0.002 0.000 0.306 160 T C 1.510 176.326 174.700 0.194 0.000 1.045 160 T CA -0.368 61.845 62.100 0.189 0.000 1.134 160 T CB 0.186 69.142 68.868 0.146 0.000 0.961 160 T HN 0.422 nan 8.240 nan 0.000 0.545 161 F N 3.194 123.183 119.950 0.065 0.000 2.115 161 F HA -0.113 4.412 4.527 -0.002 0.000 0.300 161 F C 1.923 177.741 175.800 0.029 0.000 1.092 161 F CA 1.685 59.711 58.000 0.044 0.000 1.245 161 F CB -0.395 38.624 39.000 0.031 0.000 0.995 161 F HN 0.684 nan 8.300 nan 0.000 0.481 162 I N -0.243 120.385 120.570 0.097 0.000 2.252 162 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 162 I C 2.260 178.340 176.117 -0.062 0.000 1.102 162 I CA 1.530 62.827 61.300 -0.005 0.000 1.385 162 I CB -0.550 37.484 38.000 0.057 0.000 1.064 162 I HN 0.145 nan 8.210 nan 0.000 0.414 163 E N 0.944 121.135 120.200 -0.014 0.000 2.077 163 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 163 E C 2.352 178.861 176.600 -0.152 0.000 0.989 163 E CA 1.331 57.708 56.400 -0.039 0.000 0.800 163 E CB -0.218 29.510 29.700 0.046 0.000 0.746 163 E HN 0.521 nan 8.360 nan 0.000 0.452 164 A N 0.831 123.550 122.820 -0.169 0.000 1.933 164 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 164 A C 2.483 179.914 177.584 -0.255 0.000 1.175 164 A CA 1.074 52.965 52.037 -0.244 0.000 0.628 164 A CB -0.591 18.334 19.000 -0.125 0.000 0.814 164 A HN 0.117 nan 8.150 nan 0.000 0.444 165 V N -0.972 118.751 119.914 -0.319 0.000 2.295 165 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 165 V C 2.621 178.596 176.094 -0.198 0.000 1.049 165 V CA 2.126 64.248 62.300 -0.296 0.000 1.024 165 V CB -0.949 30.672 31.823 -0.336 0.000 0.648 165 V HN 0.709 nan 8.190 nan 0.000 0.447 166 C N -0.437 118.759 119.300 -0.173 0.000 2.435 166 C HA -0.018 4.441 4.460 -0.002 0.000 0.279 166 C C 2.544 177.410 174.990 -0.208 0.000 1.321 166 C CA 0.544 59.468 59.018 -0.157 0.000 1.752 166 C CB -1.046 26.627 27.740 -0.113 0.000 1.959 166 C HN 0.521 nan 8.230 nan 0.000 0.500 167 L N 0.523 121.630 121.223 -0.193 0.000 2.217 167 L HA 0.042 4.380 4.340 -0.002 0.000 0.211 167 L C 2.719 179.505 176.870 -0.141 0.000 1.107 167 L CA 1.428 56.163 54.840 -0.176 0.000 0.783 167 L CB -0.945 41.050 42.059 -0.108 0.000 0.919 167 L HN 0.478 nan 8.230 nan 0.000 0.442 168 G N 0.395 109.114 108.800 -0.134 0.000 2.394 168 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.215 168 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.215 168 G C 1.601 176.430 174.900 -0.118 0.000 1.165 168 G CA 0.290 45.332 45.100 -0.096 0.000 0.784 168 G HN 0.182 nan 8.290 nan 0.000 0.535 169 I N 0.425 120.906 120.570 -0.147 0.000 2.091 169 I HA -0.207 3.962 4.170 -0.002 0.000 0.239 169 I C 2.774 178.776 176.117 -0.193 0.000 1.061 169 I CA 1.004 62.217 61.300 -0.144 0.000 1.317 169 I CB -0.303 37.616 38.000 -0.136 0.000 1.031 169 I HN 0.123 nan 8.210 nan 0.000 0.401 170 L N 0.381 121.408 121.223 -0.326 0.000 2.079 170 L HA -0.248 4.090 4.340 -0.002 0.000 0.210 170 L C 2.757 179.428 176.870 -0.332 0.000 1.081 170 L CA 1.518 56.038 54.840 -0.533 0.000 0.752 170 L CB -0.674 40.607 42.059 -1.296 0.000 0.896 170 L HN 0.284 nan 8.230 nan 0.000 0.433 171 A N -0.109 122.607 122.820 -0.174 0.000 1.840 171 A HA -0.221 4.097 4.320 -0.002 0.000 0.214 171 A C 2.077 179.506 177.584 -0.259 0.000 1.198 171 A CA 1.944 53.956 52.037 -0.042 0.000 0.608 171 A CB -0.686 18.401 19.000 0.144 0.000 0.839 171 A HN 0.409 nan 8.150 nan 0.000 0.443 172 N N -0.300 118.319 118.700 -0.135 0.000 2.453 172 N HA -0.019 4.720 4.740 -0.002 0.000 0.183 172 N C 1.450 176.895 175.510 -0.109 0.000 1.041 172 N CA 0.670 53.656 53.050 -0.106 0.000 0.900 172 N CB -0.450 38.000 38.487 -0.062 0.000 0.961 172 N HN 0.484 nan 8.380 nan 0.000 0.443 173 L N -0.327 120.834 121.223 -0.103 0.000 1.989 173 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 173 L C 2.131 178.978 176.870 -0.038 0.000 1.071 173 L CA 1.055 55.857 54.840 -0.063 0.000 0.749 173 L CB -0.301 41.720 42.059 -0.063 0.000 0.890 173 L HN 0.248 nan 8.230 nan 0.000 0.431 174 M N -1.269 118.302 119.600 -0.048 0.000 2.175 174 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 174 M C 2.312 178.577 176.300 -0.058 0.000 1.063 174 M CA 1.270 56.570 55.300 0.001 0.000 1.119 174 M CB -1.061 31.606 32.600 0.111 0.000 1.377 174 M HN 0.097 nan 8.290 nan 0.000 0.415 175 V N -0.088 119.700 119.914 -0.210 0.000 2.237 175 V HA -0.292 3.827 4.120 -0.002 0.000 0.245 175 V C 2.627 178.705 176.094 -0.027 0.000 1.046 175 V CA 1.765 63.967 62.300 -0.164 0.000 1.007 175 V CB -1.061 30.625 31.823 -0.228 0.000 0.638 175 V HN 0.469 nan 8.190 nan 0.000 0.445 176 C N -0.264 119.022 119.300 -0.023 0.000 2.413 176 C HA -0.142 4.317 4.460 -0.002 0.000 0.276 176 C C 2.715 177.770 174.990 0.109 0.000 1.236 176 C CA 1.003 60.036 59.018 0.025 0.000 1.735 176 C CB -1.178 26.551 27.740 -0.019 0.000 2.031 176 C HN 0.531 nan 8.230 nan 0.000 0.474 177 L N 0.752 122.035 121.223 0.101 0.000 2.083 177 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 177 L C 2.806 179.800 176.870 0.206 0.000 1.083 177 L CA 1.510 56.462 54.840 0.187 0.000 0.752 177 L CB -0.613 41.526 42.059 0.134 0.000 0.899 177 L HN 0.380 nan 8.230 nan 0.000 0.433 178 A N -0.465 122.437 122.820 0.136 0.000 1.855 178 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 178 A C 2.309 179.972 177.584 0.132 0.000 1.191 178 A CA 1.727 53.837 52.037 0.121 0.000 0.613 178 A CB -0.876 18.185 19.000 0.102 0.000 0.829 178 A HN 0.149 nan 8.150 nan 0.000 0.442 179 V N -0.812 119.185 119.914 0.139 0.000 2.255 179 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 179 V C 2.245 178.462 176.094 0.206 0.000 1.051 179 V CA 2.037 64.429 62.300 0.153 0.000 1.018 179 V CB -1.076 30.825 31.823 0.130 0.000 0.641 179 V HN 0.826 nan 8.190 nan 0.000 0.445 180 W N 0.066 121.389 121.300 0.037 0.000 2.311 180 W HA -0.315 4.343 4.660 -0.004 0.000 0.326 180 W C 2.551 179.126 176.519 0.092 0.000 1.239 180 W CA 2.299 59.667 57.345 0.039 0.000 1.258 180 W CB -0.378 29.094 29.460 0.019 0.000 1.165 180 W HN 0.205 nan 8.180 nan 0.000 0.466 181 M N 0.907 120.460 119.600 -0.079 0.000 2.192 181 M HA -0.269 4.210 4.480 -0.002 0.000 0.259 181 M C 2.513 178.734 176.300 -0.132 0.000 1.071 181 M CA 2.247 57.441 55.300 -0.177 0.000 1.082 181 M CB -0.511 32.090 32.600 0.002 0.000 1.373 181 M HN 0.103 nan 8.290 nan 0.000 0.408 182 S N -0.593 115.096 115.700 -0.019 0.000 2.419 182 S HA -0.203 4.265 4.470 -0.002 0.000 0.233 182 S C 1.697 176.297 174.600 -0.000 0.000 1.016 182 S CA 1.027 59.240 58.200 0.022 0.000 0.974 182 S CB -0.463 62.793 63.200 0.094 0.000 0.786 182 S HN 0.616 nan 8.310 nan 0.000 0.492 183 Y N 1.813 121.979 120.300 -0.223 0.000 2.373 183 Y HA -0.005 4.543 4.550 -0.005 0.000 0.293 183 Y C 2.598 178.358 175.900 -0.233 0.000 1.129 183 Y CA 1.205 59.170 58.100 -0.224 0.000 1.226 183 Y CB 0.020 38.310 38.460 -0.284 0.000 1.000 183 Y HN 0.377 nan 8.280 nan 0.000 0.549 184 S N -0.584 114.992 115.700 -0.206 0.000 2.481 184 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 184 S C 1.179 175.694 174.600 -0.142 0.000 0.996 184 S CA 0.491 58.582 58.200 -0.182 0.000 0.942 184 S CB -0.419 62.672 63.200 -0.182 0.000 0.768 184 S HN 0.413 nan 8.310 nan 0.000 0.520 185 G N 1.105 109.826 108.800 -0.132 0.000 2.370 185 G HA2 0.375 4.334 3.960 -0.002 0.000 0.272 185 G HA3 0.375 4.334 3.960 -0.002 0.000 0.272 185 G C 0.527 175.352 174.900 -0.126 0.000 1.208 185 G CA -0.536 44.504 45.100 -0.100 0.000 0.856 185 G HN 0.031 nan 8.290 nan 0.000 0.500 186 R N 1.071 121.510 120.500 -0.103 0.000 2.103 186 R HA 0.100 4.439 4.340 -0.002 0.000 0.212 186 R C 2.042 178.288 176.300 -0.090 0.000 1.107 186 R CA 0.594 56.630 56.100 -0.106 0.000 1.025 186 R CB -0.911 29.335 30.300 -0.089 0.000 0.929 186 R HN 0.640 nan 8.270 nan 0.000 0.456 187 S N 0.642 116.295 115.700 -0.078 0.000 2.624 187 S HA 0.104 4.572 4.470 -0.002 0.000 0.263 187 S C 1.430 175.985 174.600 -0.075 0.000 1.287 187 S CA -0.647 57.507 58.200 -0.077 0.000 0.990 187 S CB 0.821 63.971 63.200 -0.082 0.000 0.950 187 S HN -0.058 nan 8.310 nan 0.000 0.561 188 L N 0.466 121.644 121.223 -0.075 0.000 1.989 188 L HA -0.054 4.285 4.340 -0.002 0.000 0.211 188 L C 2.623 179.440 176.870 -0.088 0.000 1.071 188 L CA 1.862 56.661 54.840 -0.069 0.000 0.749 188 L CB -1.542 40.474 42.059 -0.071 0.000 0.890 188 L HN 0.742 nan 8.230 nan 0.000 0.431 189 M N -0.533 118.972 119.600 -0.158 0.000 2.089 189 M HA -0.244 4.235 4.480 -0.002 0.000 0.257 189 M C 1.901 178.127 176.300 -0.124 0.000 1.071 189 M CA 1.562 56.700 55.300 -0.269 0.000 1.096 189 M CB -0.962 31.430 32.600 -0.348 0.000 1.330 189 M HN 0.214 nan 8.290 nan 0.000 0.403 190 D N -0.266 120.088 120.400 -0.076 0.000 2.123 190 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 190 D C 1.984 178.289 176.300 0.008 0.000 0.992 190 D CA 1.269 55.252 54.000 -0.028 0.000 0.833 190 D CB -0.167 40.604 40.800 -0.048 0.000 0.954 190 D HN 0.432 nan 8.370 nan 0.000 0.455 191 K N 0.363 120.762 120.400 -0.002 0.000 2.116 191 K HA 0.132 4.450 4.320 -0.002 0.000 0.203 191 K C 2.075 178.716 176.600 0.069 0.000 1.052 191 K CA 0.883 57.182 56.287 0.020 0.000 0.952 191 K CB 0.108 32.610 32.500 0.003 0.000 0.729 191 K HN 0.022 nan 8.250 nan 0.000 0.446 192 A N 1.577 124.453 122.820 0.094 0.000 1.835 192 A HA 0.006 4.325 4.320 -0.002 0.000 0.213 192 A C 1.778 179.521 177.584 0.266 0.000 1.210 192 A CA 0.713 52.850 52.037 0.167 0.000 0.605 192 A CB -0.952 18.162 19.000 0.189 0.000 0.860 192 A HN 0.227 nan 8.150 nan 0.000 0.447 193 F N -0.851 119.101 119.950 0.004 0.000 2.667 193 F HA -0.069 4.456 4.527 -0.002 0.000 0.295 193 F C 1.683 177.488 175.800 0.009 0.000 1.185 193 F CA 0.302 58.306 58.000 0.006 0.000 1.479 193 F CB 0.117 39.118 39.000 0.001 0.000 1.116 193 F HN 0.308 nan 8.300 nan 0.000 0.606 194 I N -1.036 119.630 120.570 0.159 0.000 4.124 194 I HA 0.008 4.177 4.170 -0.002 0.000 0.311 194 I C 1.703 177.864 176.117 0.074 0.000 1.259 194 I CA 0.808 62.164 61.300 0.093 0.000 1.315 194 I CB 0.021 38.062 38.000 0.069 0.000 1.223 194 I HN -0.055 nan 8.210 nan 0.000 0.441 195 M N -0.939 118.711 119.600 0.083 0.000 2.506 195 M HA -0.022 4.457 4.480 -0.002 0.000 0.260 195 M C 2.099 178.446 176.300 0.078 0.000 1.104 195 M CA 0.533 55.884 55.300 0.085 0.000 1.112 195 M CB 0.067 32.722 32.600 0.093 0.000 1.401 195 M HN 0.172 nan 8.290 nan 0.000 0.473 196 V N 0.931 120.874 119.914 0.049 0.000 2.287 196 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 196 V C 2.212 178.312 176.094 0.009 0.000 1.053 196 V CA 1.871 64.178 62.300 0.011 0.000 1.027 196 V CB -0.196 31.583 31.823 -0.073 0.000 0.646 196 V HN 0.339 nan 8.190 nan 0.000 0.447 197 L N 0.020 121.246 121.223 0.005 0.000 1.994 197 L HA -0.075 4.263 4.340 -0.002 0.000 0.208 197 L C -0.016 176.883 176.870 0.047 0.000 1.071 197 L CA 2.585 57.430 54.840 0.008 0.000 0.745 197 L CB -1.839 40.225 42.059 0.008 0.000 0.892 197 L HN 0.320 nan 8.230 nan 0.000 0.431 198 P HA -0.112 nan 4.420 nan 0.000 0.217 198 P C 2.017 179.451 177.300 0.223 0.000 1.150 198 P CA 1.083 64.264 63.100 0.135 0.000 0.832 198 P CB 0.078 31.853 31.700 0.125 0.000 0.787 199 V N 0.335 120.379 119.914 0.216 0.000 2.270 199 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 199 V C 2.511 178.627 176.094 0.037 0.000 1.043 199 V CA 2.191 64.683 62.300 0.319 0.000 1.014 199 V CB -1.742 30.248 31.823 0.278 0.000 0.645 199 V HN 0.081 nan 8.190 nan 0.000 0.447 200 A N -0.374 122.435 122.820 -0.018 0.000 1.940 200 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 200 A C 2.257 179.727 177.584 -0.190 0.000 1.176 200 A CA 2.337 54.295 52.037 -0.132 0.000 0.631 200 A CB -0.543 18.403 19.000 -0.090 0.000 0.814 200 A HN 0.453 nan 8.150 nan 0.000 0.446 201 M N -0.292 119.261 119.600 -0.079 0.000 2.099 201 M HA -0.083 4.396 4.480 -0.002 0.000 0.262 201 M C 2.098 178.300 176.300 -0.164 0.000 1.067 201 M CA 2.207 57.458 55.300 -0.082 0.000 1.124 201 M CB -0.715 31.905 32.600 0.033 0.000 1.353 201 M HN 0.609 nan 8.290 nan 0.000 0.410 202 F N -0.372 119.500 119.950 -0.129 0.000 2.558 202 F HA 0.047 4.573 4.527 -0.002 0.000 0.298 202 F C 1.511 177.127 175.800 -0.307 0.000 1.119 202 F CA 0.477 58.405 58.000 -0.120 0.000 1.451 202 F CB -1.087 38.027 39.000 0.191 0.000 1.091 202 F HN -0.092 nan 8.300 nan 0.000 0.563 203 V N 1.463 120.611 119.914 -1.277 0.000 2.249 203 V HA -0.099 4.020 4.120 -0.002 0.000 0.239 203 V C 2.878 178.565 176.094 -0.678 0.000 1.038 203 V CA 1.753 63.303 62.300 -1.250 0.000 1.005 203 V CB -1.295 29.766 31.823 -1.271 0.000 0.646 203 V HN 0.447 nan 8.190 nan 0.000 0.455 204 A N -0.656 121.873 122.820 -0.485 0.000 2.186 204 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 204 A C 2.228 179.612 177.584 -0.334 0.000 1.159 204 A CA 1.972 53.803 52.037 -0.342 0.000 0.680 204 A CB -0.450 18.382 19.000 -0.280 0.000 0.787 204 A HN 0.502 nan 8.150 nan 0.000 0.467 205 S N -1.876 113.558 115.700 -0.444 0.000 2.535 205 S HA 0.360 4.829 4.470 -0.002 0.000 0.214 205 S C 1.372 175.757 174.600 -0.359 0.000 0.980 205 S CA 0.598 58.503 58.200 -0.493 0.000 0.907 205 S CB 0.139 62.737 63.200 -1.003 0.000 0.790 205 S HN 1.558 nan 8.310 nan 0.000 0.510 206 G N 1.855 110.495 108.800 -0.267 0.000 2.198 206 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 206 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 206 G C -0.030 174.952 174.900 0.136 0.000 1.025 206 G CA -0.189 44.902 45.100 -0.015 0.000 0.769 206 G HN 0.353 nan 8.290 nan 0.000 0.507 207 F N 0.546 120.540 119.950 0.073 0.000 2.539 207 F HA 0.392 4.918 4.527 -0.002 0.000 0.340 207 F C 1.062 176.966 175.800 0.173 0.000 1.185 207 F CA -0.906 57.174 58.000 0.134 0.000 1.333 207 F CB 0.526 39.665 39.000 0.232 0.000 1.152 207 F HN 0.058 nan 8.300 nan 0.000 0.602 208 E N 1.140 121.530 120.200 0.316 0.000 2.156 208 E HA 0.134 4.483 4.350 -0.002 0.000 0.279 208 E C -0.733 176.026 176.600 0.265 0.000 0.965 208 E CA -0.277 56.266 56.400 0.237 0.000 0.789 208 E CB 1.390 31.145 29.700 0.090 0.000 1.098 208 E HN 0.476 nan 8.360 nan 0.000 0.397 209 H N 2.307 121.511 119.070 0.224 0.000 2.800 209 H HA 0.084 4.638 4.556 -0.003 0.000 0.322 209 H C 0.928 176.375 175.328 0.198 0.000 0.979 209 H CA -0.119 56.040 56.048 0.186 0.000 1.277 209 H CB 1.044 30.938 29.762 0.220 0.000 1.484 209 H HN 0.492 nan 8.280 nan 0.000 0.512 210 S N 4.656 120.274 115.700 -0.137 0.000 2.399 210 S HA -0.214 4.254 4.470 -0.002 0.000 0.235 210 S C 1.815 176.459 174.600 0.074 0.000 1.063 210 S CA 1.338 59.521 58.200 -0.030 0.000 1.070 210 S CB -0.090 63.036 63.200 -0.123 0.000 0.904 210 S HN 0.577 nan 8.310 nan 0.000 0.456 211 I N 2.632 123.257 120.570 0.091 0.000 2.333 211 I HA 0.102 4.271 4.170 -0.002 0.000 0.246 211 I C 3.045 179.393 176.117 0.385 0.000 1.106 211 I CA 0.753 62.176 61.300 0.204 0.000 1.411 211 I CB -2.061 36.083 38.000 0.240 0.000 1.082 211 I HN 0.421 nan 8.210 nan 0.000 0.420 212 A N 1.787 124.959 122.820 0.588 0.000 1.877 212 A HA -0.219 4.099 4.320 -0.002 0.000 0.216 212 A C 1.963 179.996 177.584 0.748 0.000 1.186 212 A CA 1.947 54.370 52.037 0.643 0.000 0.620 212 A CB -0.849 18.443 19.000 0.488 0.000 0.822 212 A HN 0.440 nan 8.150 nan 0.000 0.443 213 N N -0.249 118.792 118.700 0.568 0.000 2.364 213 N HA -0.106 4.633 4.740 -0.002 0.000 0.183 213 N C 1.421 177.053 175.510 0.205 0.000 1.022 213 N CA 1.235 54.494 53.050 0.348 0.000 0.883 213 N CB -0.560 38.140 38.487 0.355 0.000 0.965 213 N HN 0.563 nan 8.380 nan 0.000 0.438 214 M N -0.977 118.827 119.600 0.340 0.000 2.460 214 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 214 M C 1.325 177.742 176.300 0.194 0.000 1.071 214 M CA 1.038 56.524 55.300 0.309 0.000 1.096 214 M CB -0.042 32.673 32.600 0.192 0.000 1.408 214 M HN 0.146 nan 8.290 nan 0.000 0.463 215 F N -0.197 119.807 119.950 0.089 0.000 2.399 215 F HA 0.024 4.551 4.527 -0.001 0.000 0.282 215 F C 2.009 177.778 175.800 -0.052 0.000 1.027 215 F CA 0.489 58.538 58.000 0.082 0.000 1.333 215 F CB -0.293 38.845 39.000 0.229 0.000 1.132 215 F HN -0.030 nan 8.300 nan 0.000 0.590 216 M N 1.420 120.897 119.600 -0.206 0.000 2.065 216 M HA -0.130 4.349 4.480 -0.002 0.000 0.259 216 M C 1.839 177.803 176.300 -0.560 0.000 1.069 216 M CA 2.027 56.980 55.300 -0.579 0.000 1.110 216 M CB -0.993 31.163 32.600 -0.741 0.000 1.328 216 M HN 0.341 nan 8.290 nan 0.000 0.405 217 I N -0.343 119.898 120.570 -0.548 0.000 2.233 217 I HA -0.151 4.018 4.170 -0.002 0.000 0.243 217 I C -0.616 175.121 176.117 -0.633 0.000 1.093 217 I CA 1.003 61.919 61.300 -0.639 0.000 1.380 217 I CB -1.826 35.615 38.000 -0.930 0.000 1.067 217 I HN 0.202 nan 8.210 nan 0.000 0.413 218 P HA -0.195 nan 4.420 nan 0.000 0.219 218 P C 1.680 178.759 177.300 -0.368 0.000 1.146 218 P CA 1.389 64.237 63.100 -0.419 0.000 0.808 218 P CB -0.010 31.517 31.700 -0.287 0.000 0.779 219 M N -0.516 118.799 119.600 -0.474 0.000 2.200 219 M HA 0.053 4.532 4.480 -0.002 0.000 0.265 219 M C 1.923 178.028 176.300 -0.325 0.000 1.066 219 M CA 1.934 56.960 55.300 -0.457 0.000 1.127 219 M CB -1.541 30.604 32.600 -0.760 0.000 1.379 219 M HN -0.134 nan 8.290 nan 0.000 0.420 220 G N 0.242 108.844 108.800 -0.330 0.000 2.408 220 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.217 220 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.217 220 G C 1.511 176.312 174.900 -0.165 0.000 1.150 220 G CA 1.030 45.982 45.100 -0.247 0.000 0.776 220 G HN 0.523 nan 8.290 nan 0.000 0.542 221 I N 0.375 120.838 120.570 -0.178 0.000 2.045 221 I HA -0.202 3.967 4.170 -0.002 0.000 0.233 221 I C 2.753 178.805 176.117 -0.108 0.000 1.048 221 I CA 0.890 62.130 61.300 -0.100 0.000 1.313 221 I CB -0.943 36.995 38.000 -0.103 0.000 1.043 221 I HN 0.003 nan 8.210 nan 0.000 0.393 222 V N 1.536 121.313 119.914 -0.227 0.000 2.257 222 V HA -0.362 3.757 4.120 -0.002 0.000 0.257 222 V C 2.346 178.161 176.094 -0.465 0.000 1.077 222 V CA 2.415 64.458 62.300 -0.427 0.000 1.063 222 V CB -0.606 30.815 31.823 -0.670 0.000 0.664 222 V HN 0.352 nan 8.190 nan 0.000 0.450 223 I N -0.890 119.477 120.570 -0.338 0.000 2.179 223 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 223 I C 2.752 178.861 176.117 -0.013 0.000 1.088 223 I CA 1.973 63.145 61.300 -0.213 0.000 1.357 223 I CB -0.526 37.407 38.000 -0.112 0.000 1.051 223 I HN 0.264 nan 8.210 nan 0.000 0.409 224 R N 1.073 121.643 120.500 0.116 0.000 2.091 224 R HA -0.212 4.127 4.340 -0.002 0.000 0.238 224 R C 1.017 177.555 176.300 0.397 0.000 1.136 224 R CA 2.123 58.485 56.100 0.437 0.000 0.959 224 R CB -0.141 30.385 30.300 0.377 0.000 0.856 224 R HN 0.286 nan 8.270 nan 0.000 0.437 225 D N -1.425 119.085 120.400 0.182 0.000 2.319 225 D HA 0.047 4.685 4.640 -0.002 0.000 0.230 225 D C -0.058 176.159 176.300 -0.138 0.000 1.094 225 D CA 0.547 54.583 54.000 0.060 0.000 0.856 225 D CB 0.356 41.201 40.800 0.074 0.000 0.915 225 D HN 0.254 nan 8.370 nan 0.000 0.517 226 F N -0.521 119.392 119.950 -0.062 0.000 3.064 226 F HA 0.282 4.808 4.527 -0.001 0.000 0.384 226 F C 0.699 176.602 175.800 0.171 0.000 1.083 226 F CA -0.495 57.454 58.000 -0.085 0.000 1.037 226 F CB 0.333 39.013 39.000 -0.533 0.000 1.322 226 F HN -0.204 nan 8.300 nan 0.000 0.535 227 A N 1.560 124.599 122.820 0.365 0.000 2.520 227 A HA 0.428 4.747 4.320 -0.002 0.000 0.245 227 A C 0.773 178.668 177.584 0.518 0.000 1.072 227 A CA 0.243 52.526 52.037 0.410 0.000 0.761 227 A CB -0.127 18.821 19.000 -0.087 0.000 1.004 227 A HN 0.330 nan 8.150 nan 0.000 0.499 228 S N 2.710 118.705 115.700 0.491 0.000 2.589 228 S HA 0.253 4.722 4.470 -0.002 0.000 0.265 228 S C -1.900 172.987 174.600 0.479 0.000 1.342 228 S CA -0.500 57.949 58.200 0.414 0.000 1.005 228 S CB 0.107 63.496 63.200 0.315 0.000 0.909 228 S HN 0.484 nan 8.310 nan 0.000 0.555 229 P HA -0.020 nan 4.420 nan 0.000 0.218 229 P C 0.967 178.449 177.300 0.302 0.000 1.149 229 P CA 0.999 64.347 63.100 0.412 0.000 0.817 229 P CB -0.033 31.815 31.700 0.246 0.000 0.785 230 E N -1.329 118.999 120.200 0.213 0.000 2.118 230 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 230 E C 1.615 178.275 176.600 0.101 0.000 0.992 230 E CA 0.888 57.364 56.400 0.126 0.000 0.804 230 E CB -1.120 28.631 29.700 0.085 0.000 0.741 230 E HN 0.247 nan 8.360 nan 0.000 0.458 231 F N -0.194 119.723 119.950 -0.055 0.000 2.000 231 F HA -0.195 4.331 4.527 -0.002 0.000 0.295 231 F C 1.625 177.363 175.800 -0.103 0.000 1.159 231 F CA 1.646 59.516 58.000 -0.217 0.000 1.171 231 F CB -0.900 37.861 39.000 -0.398 0.000 0.971 231 F HN 0.048 nan 8.300 nan 0.000 0.479 232 W N 0.595 121.876 121.300 -0.032 0.000 2.303 232 W HA -0.255 4.404 4.660 -0.002 0.000 0.287 232 W C 2.487 178.916 176.519 -0.150 0.000 1.213 232 W CA 1.579 58.839 57.345 -0.142 0.000 1.203 232 W CB -1.101 28.415 29.460 0.093 0.000 1.136 232 W HN 0.043 nan 8.180 nan 0.000 0.547 233 T N -0.462 114.166 114.554 0.124 0.000 2.852 233 T HA -0.030 4.319 4.350 -0.002 0.000 0.256 233 T C 2.089 176.778 174.700 -0.018 0.000 1.038 233 T CA 1.472 63.611 62.100 0.065 0.000 1.141 233 T CB -0.746 68.169 68.868 0.078 0.000 0.869 233 T HN 0.164 nan 8.240 nan 0.000 0.439 234 A N 1.721 124.500 122.820 -0.068 0.000 1.873 234 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 234 A C 2.512 180.020 177.584 -0.127 0.000 1.193 234 A CA 2.169 54.151 52.037 -0.091 0.000 0.629 234 A CB -1.132 17.808 19.000 -0.100 0.000 0.826 234 A HN 0.524 nan 8.150 nan 0.000 0.447 235 V N -2.784 116.976 119.914 -0.257 0.000 3.461 235 V HA 0.429 4.548 4.120 -0.002 0.000 0.267 235 V C 1.223 177.257 176.094 -0.100 0.000 1.186 235 V CA 0.382 62.539 62.300 -0.238 0.000 1.154 235 V CB -1.617 29.900 31.823 -0.511 0.000 0.802 235 V HN 1.737 nan 8.190 nan 0.000 0.474 236 G N 0.220 108.988 108.800 -0.053 0.000 2.331 236 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.254 236 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.254 236 G C -0.108 174.830 174.900 0.064 0.000 0.879 236 G CA 0.837 45.946 45.100 0.015 0.000 1.287 236 G HN 1.518 nan 8.290 nan 0.000 0.383 237 S N -0.484 115.303 115.700 0.145 0.000 2.663 237 S HA 0.968 5.437 4.470 -0.002 0.000 0.264 237 S C -0.503 174.230 174.600 0.222 0.000 1.112 237 S CA 0.502 58.814 58.200 0.187 0.000 0.823 237 S CB 0.890 64.270 63.200 0.300 0.000 1.111 237 S HN 2.347 nan 8.310 nan 0.000 0.476 238 A N 1.191 123.954 122.820 -0.095 0.000 2.587 238 A HA 0.828 5.146 4.320 -0.002 0.000 0.293 238 A C -2.683 174.424 177.584 -0.794 0.000 1.087 238 A CA -1.394 50.230 52.037 -0.688 0.000 0.692 238 A CB 0.989 19.715 19.000 -0.456 0.000 1.291 238 A HN 0.465 nan 8.150 nan 0.000 0.407 239 P HA -0.188 nan 4.420 nan 0.000 0.218 239 P C 0.874 178.030 177.300 -0.241 0.000 1.146 239 P CA 1.725 64.606 63.100 -0.365 0.000 0.820 239 P CB 0.271 31.791 31.700 -0.300 0.000 0.778 240 E N -0.345 119.662 120.200 -0.321 0.000 2.086 240 E HA -0.225 4.124 4.350 -0.002 0.000 0.200 240 E C 1.586 177.994 176.600 -0.320 0.000 1.012 240 E CA 1.560 57.801 56.400 -0.264 0.000 0.812 240 E CB -1.113 28.447 29.700 -0.234 0.000 0.743 240 E HN 0.341 nan 8.360 nan 0.000 0.453 241 N N -0.375 118.028 118.700 -0.495 0.000 2.513 241 N HA -0.130 4.608 4.740 -0.002 0.000 0.187 241 N C -0.149 175.019 175.510 -0.570 0.000 1.056 241 N CA 0.801 53.455 53.050 -0.660 0.000 0.907 241 N CB 0.006 37.895 38.487 -0.997 0.000 0.954 241 N HN 0.174 nan 8.380 nan 0.000 0.445 242 F N -1.052 118.944 119.950 0.077 0.000 2.749 242 F HA 0.314 4.840 4.527 -0.002 0.000 0.380 242 F C 1.066 176.742 175.800 -0.207 0.000 1.365 242 F CA -1.122 56.969 58.000 0.151 0.000 1.186 242 F CB -0.575 38.599 39.000 0.289 0.000 1.080 242 F HN -0.131 nan 8.300 nan 0.000 0.513 243 S N -1.347 114.051 115.700 -0.503 0.000 2.493 243 S HA -0.213 4.256 4.470 -0.002 0.000 0.243 243 S C 1.466 175.916 174.600 -0.250 0.000 0.991 243 S CA 1.429 59.421 58.200 -0.346 0.000 0.957 243 S CB -1.005 61.998 63.200 -0.328 0.000 0.756 243 S HN 0.637 nan 8.310 nan 0.000 0.521 244 H N 0.772 119.917 119.070 0.124 0.000 2.486 244 H HA 0.307 4.862 4.556 -0.002 0.000 0.287 244 H C 0.504 175.858 175.328 0.042 0.000 1.010 244 H CA -0.259 55.833 56.048 0.073 0.000 1.324 244 H CB -0.281 29.504 29.762 0.038 0.000 1.446 244 H HN 0.351 nan 8.280 nan 0.000 0.537 245 L N 4.288 125.661 121.223 0.250 0.000 2.617 245 L HA 0.091 4.430 4.340 -0.002 0.000 0.282 245 L C -0.112 176.811 176.870 0.089 0.000 1.174 245 L CA 0.141 55.056 54.840 0.126 0.000 1.016 245 L CB -0.560 41.562 42.059 0.105 0.000 1.337 245 L HN 0.317 nan 8.230 nan 0.000 0.460 246 T N -2.296 112.310 114.554 0.087 0.000 2.868 246 T HA 0.266 4.615 4.350 -0.002 0.000 0.306 246 T C 0.994 175.763 174.700 0.114 0.000 1.224 246 T CA -0.862 61.285 62.100 0.078 0.000 1.012 246 T CB 1.906 70.814 68.868 0.066 0.000 1.221 246 T HN -0.102 nan 8.240 nan 0.000 0.499 247 V N 0.991 120.972 119.914 0.111 0.000 2.278 247 V HA -0.303 3.816 4.120 -0.002 0.000 0.251 247 V C 2.543 178.725 176.094 0.146 0.000 1.062 247 V CA 2.723 65.119 62.300 0.160 0.000 1.038 247 V CB -1.132 30.755 31.823 0.106 0.000 0.646 247 V HN 0.871 nan 8.190 nan 0.000 0.447 248 M N 0.412 120.068 119.600 0.094 0.000 2.080 248 M HA -0.136 4.343 4.480 -0.002 0.000 0.260 248 M C 1.876 178.225 176.300 0.080 0.000 1.068 248 M CA 1.859 57.199 55.300 0.066 0.000 1.109 248 M CB -1.167 31.464 32.600 0.052 0.000 1.342 248 M HN 0.320 nan 8.290 nan 0.000 0.405 249 N N 0.074 118.839 118.700 0.108 0.000 2.120 249 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 249 N C 1.756 177.370 175.510 0.173 0.000 1.024 249 N CA 1.349 54.472 53.050 0.122 0.000 0.852 249 N CB -0.642 37.918 38.487 0.122 0.000 1.003 249 N HN 0.302 nan 8.380 nan 0.000 0.424 250 F N 2.493 122.454 119.950 0.017 0.000 2.043 250 F HA -0.120 4.406 4.527 -0.003 0.000 0.297 250 F C 2.197 178.014 175.800 0.028 0.000 1.121 250 F CA 1.018 59.023 58.000 0.009 0.000 1.199 250 F CB -0.886 38.111 39.000 -0.004 0.000 0.968 250 F HN -0.102 nan 8.300 nan 0.000 0.478 251 I N 0.197 120.642 120.570 -0.208 0.000 2.099 251 I HA -0.351 3.817 4.170 -0.002 0.000 0.239 251 I C 2.320 178.366 176.117 -0.117 0.000 1.066 251 I CA 2.245 63.349 61.300 -0.327 0.000 1.324 251 I CB -0.883 37.008 38.000 -0.180 0.000 1.037 251 I HN 0.316 nan 8.210 nan 0.000 0.401 252 T N -3.199 111.349 114.554 -0.010 0.000 3.088 252 T HA 0.001 4.350 4.350 -0.002 0.000 0.259 252 T C 0.898 175.667 174.700 0.114 0.000 1.122 252 T CA 0.673 62.801 62.100 0.047 0.000 1.095 252 T CB -0.079 68.812 68.868 0.039 0.000 0.930 252 T HN 0.253 nan 8.240 nan 0.000 0.508 253 D N -0.052 120.417 120.400 0.115 0.000 2.520 253 D HA 0.193 4.832 4.640 -0.002 0.000 0.223 253 D C 1.091 177.486 176.300 0.158 0.000 1.186 253 D CA -0.092 53.999 54.000 0.152 0.000 0.821 253 D CB 0.463 41.340 40.800 0.127 0.000 1.072 253 D HN 0.397 nan 8.370 nan 0.000 0.518 254 N N 0.061 118.846 118.700 0.142 0.000 2.994 254 N HA -0.062 4.677 4.740 -0.002 0.000 0.287 254 N C 1.433 176.986 175.510 0.071 0.000 0.846 254 N CA -0.223 52.923 53.050 0.161 0.000 1.256 254 N CB 0.023 38.684 38.487 0.289 0.000 1.330 254 N HN -0.104 nan 8.380 nan 0.000 1.205 255 L N 2.804 124.003 121.223 -0.040 0.000 1.990 255 L HA -0.010 4.329 4.340 -0.002 0.000 0.213 255 L C 2.328 179.148 176.870 -0.084 0.000 1.072 255 L CA 1.572 56.312 54.840 -0.166 0.000 0.755 255 L CB -0.773 40.923 42.059 -0.606 0.000 0.889 255 L HN 0.329 nan 8.230 nan 0.000 0.432 256 I N -0.614 119.924 120.570 -0.054 0.000 2.113 256 I HA -0.214 3.954 4.170 -0.002 0.000 0.238 256 I C -0.298 175.822 176.117 0.005 0.000 1.070 256 I CA 1.416 62.724 61.300 0.013 0.000 1.332 256 I CB -1.640 36.420 38.000 0.101 0.000 1.044 256 I HN 0.251 nan 8.210 nan 0.000 0.402 257 P HA -0.091 nan 4.420 nan 0.000 0.217 257 P C 1.952 179.087 177.300 -0.275 0.000 1.150 257 P CA 1.133 63.977 63.100 -0.427 0.000 0.832 257 P CB -0.010 31.305 31.700 -0.642 0.000 0.787 258 V N -0.278 119.552 119.914 -0.141 0.000 2.307 258 V HA -0.226 3.892 4.120 -0.002 0.000 0.245 258 V C 2.348 178.390 176.094 -0.086 0.000 1.045 258 V CA 2.571 64.814 62.300 -0.095 0.000 1.024 258 V CB -1.861 29.954 31.823 -0.013 0.000 0.651 258 V HN 0.179 nan 8.190 nan 0.000 0.449 259 T N 0.454 114.965 114.554 -0.073 0.000 2.708 259 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 259 T C 1.803 176.477 174.700 -0.043 0.000 1.037 259 T CA 1.870 63.928 62.100 -0.071 0.000 1.146 259 T CB -0.302 68.494 68.868 -0.119 0.000 0.865 259 T HN 0.323 nan 8.240 nan 0.000 0.435 260 I N 1.376 121.910 120.570 -0.060 0.000 2.069 260 I HA -0.199 3.970 4.170 -0.002 0.000 0.237 260 I C 3.001 179.092 176.117 -0.044 0.000 1.053 260 I CA 1.624 62.903 61.300 -0.035 0.000 1.311 260 I CB -1.129 36.841 38.000 -0.051 0.000 1.030 260 I HN 0.339 nan 8.210 nan 0.000 0.398 261 G N 0.590 109.329 108.800 -0.102 0.000 2.545 261 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.222 261 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.222 261 G C 1.338 176.197 174.900 -0.070 0.000 1.126 261 G CA 1.718 46.756 45.100 -0.103 0.000 0.754 261 G HN 0.530 nan 8.290 nan 0.000 0.583 262 N N 0.033 118.702 118.700 -0.052 0.000 2.084 262 N HA -0.039 4.700 4.740 -0.002 0.000 0.190 262 N C 2.179 177.677 175.510 -0.020 0.000 1.030 262 N CA 0.938 53.967 53.050 -0.034 0.000 0.849 262 N CB -0.166 38.317 38.487 -0.008 0.000 1.012 262 N HN 0.332 nan 8.380 nan 0.000 0.423 263 I N 1.009 121.599 120.570 0.033 0.000 2.394 263 I HA -0.206 3.963 4.170 -0.002 0.000 0.251 263 I C 1.809 177.957 176.117 0.051 0.000 1.136 263 I CA 0.911 62.239 61.300 0.048 0.000 1.425 263 I CB -0.206 37.889 38.000 0.159 0.000 1.079 263 I HN 0.149 nan 8.210 nan 0.000 0.425 264 I N 0.575 121.157 120.570 0.020 0.000 2.252 264 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 264 I C 2.735 178.846 176.117 -0.011 0.000 1.102 264 I CA 1.470 62.774 61.300 0.007 0.000 1.385 264 I CB -1.078 36.913 38.000 -0.015 0.000 1.064 264 I HN 0.209 nan 8.210 nan 0.000 0.414 265 G N 0.854 109.632 108.800 -0.037 0.000 2.440 265 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 265 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 265 G C 1.711 176.588 174.900 -0.038 0.000 1.154 265 G CA 0.994 46.063 45.100 -0.050 0.000 0.767 265 G HN 0.505 nan 8.290 nan 0.000 0.552 266 G N 0.652 109.430 108.800 -0.036 0.000 2.404 266 G HA2 0.126 4.085 3.960 -0.002 0.000 0.214 266 G HA3 0.126 4.085 3.960 -0.002 0.000 0.214 266 G C 1.832 176.752 174.900 0.034 0.000 1.189 266 G CA 1.234 46.322 45.100 -0.020 0.000 0.789 266 G HN 0.583 nan 8.290 nan 0.000 0.533 267 G N 0.765 109.612 108.800 0.079 0.000 2.475 267 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 267 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 267 G C 1.784 176.706 174.900 0.035 0.000 1.125 267 G CA 0.746 45.893 45.100 0.078 0.000 0.755 267 G HN 0.409 nan 8.290 nan 0.000 0.565 268 L N -0.338 120.896 121.223 0.018 0.000 2.005 268 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 268 L C 2.967 179.837 176.870 0.001 0.000 1.072 268 L CA 0.765 55.611 54.840 0.010 0.000 0.744 268 L CB -0.380 41.677 42.059 -0.002 0.000 0.895 268 L HN 0.206 nan 8.230 nan 0.000 0.433 269 L N -1.208 120.001 121.223 -0.023 0.000 2.042 269 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 269 L C 2.575 179.402 176.870 -0.071 0.000 1.076 269 L CA 0.881 55.685 54.840 -0.060 0.000 0.749 269 L CB -0.658 41.344 42.059 -0.094 0.000 0.893 269 L HN 0.067 nan 8.230 nan 0.000 0.432 270 V N 0.600 120.485 119.914 -0.049 0.000 2.233 270 V HA -0.353 3.766 4.120 -0.002 0.000 0.252 270 V C 2.623 178.733 176.094 0.027 0.000 1.063 270 V CA 2.380 64.663 62.300 -0.027 0.000 1.032 270 V CB -1.287 30.538 31.823 0.005 0.000 0.645 270 V HN 0.619 nan 8.190 nan 0.000 0.446 271 G N -0.634 108.190 108.800 0.040 0.000 2.514 271 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.217 271 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.217 271 G C 1.555 176.523 174.900 0.114 0.000 1.198 271 G CA 1.338 46.478 45.100 0.067 0.000 0.780 271 G HN 0.464 nan 8.290 nan 0.000 0.565 272 L N 0.894 122.171 121.223 0.090 0.000 2.079 272 L HA -0.034 4.305 4.340 -0.002 0.000 0.210 272 L C 2.893 179.825 176.870 0.102 0.000 1.081 272 L CA 2.693 57.600 54.840 0.113 0.000 0.752 272 L CB -1.029 41.066 42.059 0.060 0.000 0.896 272 L HN 0.229 nan 8.230 nan 0.000 0.433 273 T N -1.340 113.230 114.554 0.026 0.000 2.607 273 T HA -0.304 4.045 4.350 -0.002 0.000 0.267 273 T C 1.677 176.415 174.700 0.064 0.000 1.049 273 T CA 2.217 64.306 62.100 -0.019 0.000 1.162 273 T CB -0.655 68.140 68.868 -0.121 0.000 0.863 273 T HN 0.503 nan 8.240 nan 0.000 0.424 274 Y N -0.488 119.815 120.300 0.005 0.000 2.274 274 Y HA -0.130 4.418 4.550 -0.003 0.000 0.290 274 Y C 2.170 178.122 175.900 0.087 0.000 1.145 274 Y CA 1.052 59.156 58.100 0.006 0.000 1.203 274 Y CB -0.232 38.194 38.460 -0.056 0.000 0.984 274 Y HN 0.341 nan 8.280 nan 0.000 0.533 275 W N -1.308 120.093 121.300 0.167 0.000 2.407 275 W HA -0.167 4.492 4.660 -0.001 0.000 0.305 275 W C 2.294 178.831 176.519 0.030 0.000 1.196 275 W CA 1.025 58.438 57.345 0.113 0.000 1.311 275 W CB -0.293 29.234 29.460 0.111 0.000 1.135 275 W HN -0.289 nan 8.180 nan 0.000 0.514 276 V N 0.760 120.850 119.914 0.295 0.000 2.546 276 V HA -0.329 3.789 4.120 -0.002 0.000 0.254 276 V C 1.673 177.827 176.094 0.101 0.000 1.076 276 V CA 1.420 63.810 62.300 0.150 0.000 1.087 276 V CB -0.607 31.272 31.823 0.093 0.000 0.674 276 V HN 0.239 nan 8.190 nan 0.000 0.470 277 I N -1.930 118.675 120.570 0.057 0.000 2.364 277 I HA -0.107 4.062 4.170 -0.002 0.000 0.241 277 I C 2.063 178.169 176.117 -0.018 0.000 1.082 277 I CA 1.133 62.418 61.300 -0.025 0.000 1.401 277 I CB -0.179 37.752 38.000 -0.114 0.000 1.126 277 I HN 0.262 nan 8.210 nan 0.000 0.429 278 Y N 1.621 121.788 120.300 -0.223 0.000 2.632 278 Y HA 0.137 4.685 4.550 -0.003 0.000 0.301 278 Y C 0.991 177.037 175.900 0.244 0.000 1.172 278 Y CA 0.413 58.458 58.100 -0.092 0.000 1.328 278 Y CB 0.006 38.284 38.460 -0.303 0.000 1.016 278 Y HN 0.003 nan 8.280 nan 0.000 0.529 279 L N 0.000 121.404 121.223 0.301 0.000 2.949 279 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 279 L CA 0.000 54.918 54.840 0.129 0.000 0.813 279 L CB 0.000 42.096 42.059 0.062 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502