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 1urc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.460 32.600 -0.234 0.000 1.302 2 E N 1.253 121.438 120.200 -0.025 0.000 2.330 2 E HA -0.277 4.073 4.350 0.001 0.000 0.239 2 E C 0.647 177.196 176.600 -0.085 0.000 1.097 2 E CA 2.374 58.746 56.400 -0.046 0.000 1.031 2 E CB -1.078 28.592 29.700 -0.049 0.000 0.885 2 E HN 0.599 nan 8.360 nan 0.000 0.479 3 N N -0.096 118.508 118.700 -0.160 0.000 2.434 3 N HA 0.069 4.809 4.740 0.001 0.000 0.196 3 N C -0.685 174.502 175.510 -0.538 0.000 1.183 3 N CA 0.413 53.245 53.050 -0.362 0.000 0.849 3 N CB 0.150 38.332 38.487 -0.508 0.000 0.992 3 N HN 0.062 nan 8.380 nan 0.000 0.460 4 F N 0.350 120.237 119.950 -0.106 0.000 2.508 4 F HA 0.322 4.850 4.527 0.002 0.000 0.325 4 F C 0.377 176.116 175.800 -0.102 0.000 1.090 4 F CA -1.121 56.815 58.000 -0.107 0.000 0.945 4 F CB 1.770 40.687 39.000 -0.138 0.000 1.156 4 F HN -0.235 nan 8.300 nan 0.000 0.463 5 Q N 3.660 123.519 119.800 0.097 0.000 2.339 5 Q HA 0.325 4.666 4.340 0.001 0.000 0.268 5 Q C -1.172 174.845 176.000 0.028 0.000 1.027 5 Q CA -0.655 55.164 55.803 0.025 0.000 0.759 5 Q CB 1.045 29.779 28.738 -0.006 0.000 1.244 5 Q HN 0.488 nan 8.270 nan 0.000 0.464 6 K N 2.529 122.920 120.400 -0.014 0.000 2.484 6 K HA 0.046 4.367 4.320 0.001 0.000 0.280 6 K C 0.037 176.643 176.600 0.009 0.000 1.013 6 K CA 0.042 56.308 56.287 -0.034 0.000 1.029 6 K CB 0.939 33.337 32.500 -0.172 0.000 0.902 6 K HN 0.508 nan 8.250 nan 0.000 0.481 7 V N 1.999 121.941 119.914 0.047 0.000 2.743 7 V HA -0.017 4.104 4.120 0.001 0.000 0.237 7 V C 0.137 176.283 176.094 0.087 0.000 1.113 7 V CA 0.890 63.216 62.300 0.043 0.000 1.141 7 V CB 0.097 31.924 31.823 0.007 0.000 0.873 7 V HN 0.994 nan 8.190 nan 0.000 0.486 8 E N -0.468 119.819 120.200 0.145 0.000 2.396 8 E HA 0.300 4.651 4.350 0.001 0.000 0.280 8 E C -1.076 175.658 176.600 0.223 0.000 1.065 8 E CA -0.863 55.644 56.400 0.179 0.000 0.831 8 E CB 1.564 31.326 29.700 0.103 0.000 1.272 8 E HN 0.073 nan 8.360 nan 0.000 0.443 9 K N 2.319 122.798 120.400 0.132 0.000 2.412 9 K HA 0.170 4.490 4.320 0.001 0.000 0.281 9 K C 0.752 177.319 176.600 -0.055 0.000 1.027 9 K CA -0.025 56.172 56.287 -0.151 0.000 0.989 9 K CB 0.402 32.754 32.500 -0.246 0.000 0.935 9 K HN 0.652 nan 8.250 nan 0.000 0.475 10 I N 0.407 120.944 120.570 -0.056 0.000 4.154 10 I HA 0.395 4.566 4.170 0.001 0.000 0.334 10 I C 0.454 176.553 176.117 -0.031 0.000 1.371 10 I CA -0.307 60.999 61.300 0.010 0.000 1.110 10 I CB 0.583 38.643 38.000 0.099 0.000 1.085 10 I HN 0.745 nan 8.210 nan 0.000 0.398 11 G N 1.125 109.873 108.800 -0.087 0.000 2.345 11 G HA2 0.212 4.173 3.960 0.001 0.000 0.285 11 G HA3 0.212 4.173 3.960 0.001 0.000 0.285 11 G C -1.212 173.627 174.900 -0.102 0.000 1.297 11 G CA -0.075 44.975 45.100 -0.082 0.000 0.875 11 G HN 0.220 nan 8.290 nan 0.000 0.506 12 E N -1.864 118.288 120.200 -0.079 0.000 4.452 12 E HA 0.595 4.946 4.350 0.001 0.000 0.189 12 E C 0.264 176.824 176.600 -0.066 0.000 1.163 12 E CA 0.745 57.104 56.400 -0.069 0.000 0.841 12 E CB 1.077 30.743 29.700 -0.057 0.000 2.367 12 E HN 2.357 nan 8.360 nan 0.000 0.483 13 G N 1.315 110.074 108.800 -0.069 0.000 3.269 13 G HA2 0.040 4.001 3.960 0.001 0.000 0.668 13 G HA3 0.040 4.001 3.960 0.001 0.000 0.668 13 G C -0.026 174.815 174.900 -0.098 0.000 1.100 13 G CA -0.043 45.005 45.100 -0.087 0.000 0.940 13 G HN 0.585 nan 8.290 nan 0.000 0.438 14 T N -0.403 114.065 114.554 -0.143 0.000 0.541 14 T HA -0.234 4.117 4.350 0.001 0.000 0.774 14 T C 0.446 175.027 174.700 -0.199 0.000 0.992 14 T CA 1.264 63.210 62.100 -0.257 0.000 4.077 14 T CB -0.299 68.445 68.868 -0.206 0.000 2.303 14 T HN 1.477 nan 8.240 nan 0.000 0.398 15 Y N 0.903 121.202 120.300 -0.003 0.000 2.511 15 Y HA 0.427 4.977 4.550 0.001 0.000 0.332 15 Y C 1.304 177.206 175.900 0.003 0.000 1.177 15 Y CA 0.563 58.663 58.100 -0.001 0.000 1.422 15 Y CB 0.449 38.912 38.460 0.004 0.000 1.271 15 Y HN 1.196 nan 8.280 nan 0.000 0.550 16 G N 0.984 109.895 108.800 0.185 0.000 3.014 16 G HA2 0.037 3.998 3.960 0.001 0.000 0.683 16 G HA3 0.037 3.998 3.960 0.001 0.000 0.683 16 G C -1.708 173.225 174.900 0.055 0.000 1.271 16 G CA -1.018 44.148 45.100 0.110 0.000 0.843 16 G HN 0.655 nan 8.290 nan 0.000 0.612 17 V N 2.512 122.447 119.914 0.035 0.000 2.583 17 V HA 0.565 4.685 4.120 0.001 0.000 0.287 17 V C 0.656 176.712 176.094 -0.064 0.000 1.051 17 V CA -0.261 62.002 62.300 -0.063 0.000 1.010 17 V CB 1.455 33.197 31.823 -0.136 0.000 0.988 17 V HN 0.966 nan 8.190 nan 0.000 0.478 18 V N 8.138 127.970 119.914 -0.137 0.000 2.347 18 V HA 0.444 4.565 4.120 0.001 0.000 0.280 18 V C -0.724 175.325 176.094 -0.075 0.000 1.021 18 V CA -0.497 61.793 62.300 -0.017 0.000 0.847 18 V CB 1.089 32.900 31.823 -0.021 0.000 0.990 18 V HN 0.793 nan 8.190 nan 0.000 0.444 19 Y N 2.761 123.115 120.300 0.089 0.000 2.487 19 Y HA 0.470 5.021 4.550 0.001 0.000 0.337 19 Y C 0.475 176.425 175.900 0.085 0.000 1.076 19 Y CA -0.754 57.393 58.100 0.079 0.000 1.115 19 Y CB 1.564 40.065 38.460 0.070 0.000 1.235 19 Y HN 0.438 nan 8.280 nan 0.000 0.468 20 K N 1.679 122.216 120.400 0.229 0.000 2.237 20 K HA 0.731 5.052 4.320 0.001 0.000 0.270 20 K C -0.996 175.649 176.600 0.075 0.000 1.015 20 K CA -0.131 56.216 56.287 0.099 0.000 0.949 20 K CB 0.509 32.997 32.500 -0.019 0.000 0.976 20 K HN 0.837 nan 8.250 nan 0.000 0.472 21 A N 3.323 126.151 122.820 0.013 0.000 2.610 21 A HA 0.529 4.849 4.320 0.001 0.000 0.291 21 A C -1.599 176.017 177.584 0.053 0.000 1.086 21 A CA -1.079 50.987 52.037 0.048 0.000 0.677 21 A CB 1.210 20.258 19.000 0.080 0.000 1.278 21 A HN 0.875 nan 8.150 nan 0.000 0.414 22 R N 1.273 121.821 120.500 0.079 0.000 2.637 22 R HA 0.545 4.886 4.340 0.001 0.000 0.291 22 R C -0.740 175.602 176.300 0.070 0.000 0.963 22 R CA -0.901 55.238 56.100 0.064 0.000 0.901 22 R CB 1.255 31.547 30.300 -0.014 0.000 1.160 22 R HN 0.584 nan 8.270 nan 0.000 0.457 23 N N 2.143 120.835 118.700 -0.013 0.000 2.452 23 N HA -0.021 4.720 4.740 0.001 0.000 0.266 23 N C 0.053 175.431 175.510 -0.220 0.000 1.209 23 N CA 0.231 53.089 53.050 -0.319 0.000 0.929 23 N CB 1.044 39.368 38.487 -0.271 0.000 1.063 23 N HN 0.625 nan 8.380 nan 0.000 0.472 24 K N 3.049 123.301 120.400 -0.247 0.000 2.442 24 K HA 0.016 4.337 4.320 0.001 0.000 0.198 24 K C 1.188 177.707 176.600 -0.135 0.000 1.042 24 K CA 0.756 56.952 56.287 -0.152 0.000 0.958 24 K CB 0.360 32.777 32.500 -0.138 0.000 0.766 24 K HN 0.558 nan 8.250 nan 0.000 0.474 25 L N -0.827 120.295 121.223 -0.168 0.000 2.500 25 L HA -0.011 4.330 4.340 0.001 0.000 0.219 25 L C 2.232 179.042 176.870 -0.099 0.000 1.057 25 L CA 0.791 55.554 54.840 -0.127 0.000 0.854 25 L CB 0.193 42.165 42.059 -0.146 0.000 1.078 25 L HN 0.194 nan 8.230 nan 0.000 0.480 26 T N -4.924 109.565 114.554 -0.108 0.000 3.000 26 T HA 0.257 4.607 4.350 0.001 0.000 0.248 26 T C 1.477 176.145 174.700 -0.053 0.000 1.034 26 T CA 0.694 62.752 62.100 -0.070 0.000 1.060 26 T CB 0.914 69.744 68.868 -0.063 0.000 0.983 26 T HN 0.321 nan 8.240 nan 0.000 0.482 27 G N 1.413 110.176 108.800 -0.062 0.000 2.176 27 G HA2 -0.239 3.722 3.960 0.001 0.000 0.232 27 G HA3 -0.239 3.722 3.960 0.001 0.000 0.232 27 G C -0.140 174.745 174.900 -0.025 0.000 0.986 27 G CA 0.159 45.233 45.100 -0.043 0.000 0.643 27 G HN 0.885 nan 8.290 nan 0.000 0.522 28 E N 0.685 120.878 120.200 -0.011 0.000 2.384 28 E HA 0.408 4.759 4.350 0.001 0.000 0.266 28 E C 0.366 176.979 176.600 0.022 0.000 1.012 28 E CA -0.389 56.022 56.400 0.017 0.000 0.901 28 E CB 0.744 30.470 29.700 0.044 0.000 0.967 28 E HN 0.133 nan 8.360 nan 0.000 0.435 29 V N 5.639 125.546 119.914 -0.010 0.000 2.546 29 V HA 0.271 4.392 4.120 0.001 0.000 0.284 29 V C 0.321 176.416 176.094 0.002 0.000 1.050 29 V CA -0.199 62.050 62.300 -0.086 0.000 0.981 29 V CB 0.982 32.634 31.823 -0.286 0.000 0.990 29 V HN 0.589 nan 8.190 nan 0.000 0.474 30 V N 1.925 121.857 119.914 0.030 0.000 3.156 30 V HA 1.039 5.160 4.120 0.001 0.000 0.310 30 V C -0.320 175.873 176.094 0.164 0.000 1.234 30 V CA -1.030 61.352 62.300 0.136 0.000 1.065 30 V CB 2.031 33.926 31.823 0.119 0.000 1.088 30 V HN 1.028 nan 8.190 nan 0.000 0.451 31 A N 1.748 124.714 122.820 0.243 0.000 2.311 31 A HA 0.819 5.140 4.320 0.001 0.000 0.306 31 A C -0.734 176.992 177.584 0.237 0.000 1.189 31 A CA -0.593 51.607 52.037 0.272 0.000 0.791 31 A CB 0.673 19.855 19.000 0.303 0.000 1.172 31 A HN 0.912 nan 8.150 nan 0.000 0.481 32 L N 2.611 123.943 121.223 0.183 0.000 2.260 32 L HA 0.344 4.685 4.340 0.001 0.000 0.289 32 L C 0.464 177.503 176.870 0.283 0.000 1.057 32 L CA -0.367 54.580 54.840 0.179 0.000 0.811 32 L CB 1.237 43.373 42.059 0.130 0.000 1.184 32 L HN 0.711 nan 8.230 nan 0.000 0.429 33 K N 4.323 124.916 120.400 0.321 0.000 2.292 33 K HA 0.120 4.440 4.320 0.001 0.000 0.290 33 K C -0.167 176.549 176.600 0.193 0.000 1.083 33 K CA -0.287 56.157 56.287 0.262 0.000 0.918 33 K CB 0.526 33.218 32.500 0.320 0.000 1.089 33 K HN 0.350 nan 8.250 nan 0.000 0.473 34 K N 6.399 126.899 120.400 0.166 0.000 2.263 34 K HA 0.203 4.524 4.320 0.001 0.000 0.282 34 K C -0.521 176.050 176.600 -0.048 0.000 1.089 34 K CA -0.410 55.859 56.287 -0.030 0.000 0.907 34 K CB 0.449 33.002 32.500 0.088 0.000 1.148 34 K HN 0.549 nan 8.250 nan 0.000 0.470 35 I N 5.852 126.357 120.570 -0.109 0.000 2.371 35 I HA 0.154 4.325 4.170 0.001 0.000 0.290 35 I C 0.436 176.485 176.117 -0.113 0.000 1.028 35 I CA -0.779 60.487 61.300 -0.057 0.000 1.345 35 I CB 1.063 39.051 38.000 -0.020 0.000 1.407 35 I HN 0.504 nan 8.210 nan 0.000 0.501 36 R N 5.660 126.113 120.500 -0.077 0.000 2.345 36 R HA 0.278 4.618 4.340 0.001 0.000 0.331 36 R C -0.840 175.404 176.300 -0.093 0.000 1.067 36 R CA -0.759 55.292 56.100 -0.081 0.000 0.962 36 R CB 0.070 30.332 30.300 -0.063 0.000 0.987 36 R HN 0.320 nan 8.270 nan 0.000 0.451 37 L N 3.365 124.539 121.223 -0.081 0.000 2.361 37 L HA 0.087 4.428 4.340 0.001 0.000 0.278 37 L C -0.225 176.609 176.870 -0.060 0.000 1.113 37 L CA -0.081 54.722 54.840 -0.062 0.000 0.849 37 L CB 0.656 42.693 42.059 -0.037 0.000 1.155 37 L HN 0.609 nan 8.230 nan 0.000 0.452 38 D N 1.439 121.796 120.400 -0.071 0.000 2.303 38 D HA 0.303 4.944 4.640 0.001 0.000 0.236 38 D C 0.614 176.889 176.300 -0.041 0.000 1.068 38 D CA -0.157 53.809 54.000 -0.057 0.000 0.830 38 D CB 1.273 42.032 40.800 -0.069 0.000 1.109 38 D HN 0.559 nan 8.370 nan 0.000 0.496 39 T N 0.490 115.026 114.554 -0.029 0.000 3.091 39 T HA 0.235 4.585 4.350 0.001 0.000 0.277 39 T C 0.611 175.302 174.700 -0.016 0.000 0.996 39 T CA 0.470 62.556 62.100 -0.022 0.000 0.897 39 T CB -0.123 68.731 68.868 -0.023 0.000 1.109 39 T HN 0.650 nan 8.240 nan 0.000 0.534 40 E N -1.445 118.745 120.200 -0.017 0.000 1.338 40 E HA 0.022 4.373 4.350 0.001 0.000 0.206 40 E C 0.816 177.407 176.600 -0.015 0.000 0.983 40 E CA 0.522 56.913 56.400 -0.015 0.000 1.002 40 E CB -0.376 29.314 29.700 -0.017 0.000 4.624 40 E HN 0.179 nan 8.360 nan 0.000 0.692 41 T N -1.168 113.374 114.554 -0.020 0.000 3.211 41 T HA 0.186 4.537 4.350 0.001 0.000 0.261 41 T C 0.653 175.341 174.700 -0.020 0.000 0.880 41 T CA 0.538 62.627 62.100 -0.018 0.000 0.903 41 T CB 0.360 69.217 68.868 -0.019 0.000 1.264 41 T HN 0.005 nan 8.240 nan 0.000 0.532 42 E N 0.500 120.681 120.200 -0.031 0.000 2.539 42 E HA 0.493 4.844 4.350 0.001 0.000 0.215 42 E C 1.084 177.668 176.600 -0.026 0.000 0.965 42 E CA 0.643 57.026 56.400 -0.029 0.000 1.019 42 E CB 0.859 30.538 29.700 -0.036 0.000 1.059 42 E HN 0.508 nan 8.360 nan 0.000 0.496 43 G N 0.325 109.108 108.800 -0.029 0.000 2.550 43 G HA2 -0.340 3.621 3.960 0.001 0.000 0.277 43 G HA3 -0.340 3.621 3.960 0.001 0.000 0.277 43 G C -0.136 174.745 174.900 -0.032 0.000 1.190 43 G CA -0.086 45.002 45.100 -0.019 0.000 0.971 43 G HN 0.162 nan 8.290 nan 0.000 0.559 44 V N 4.007 123.915 119.914 -0.010 0.000 2.470 44 V HA 0.393 4.513 4.120 0.001 0.000 0.276 44 V C -1.165 174.923 176.094 -0.010 0.000 1.040 44 V CA -0.468 61.825 62.300 -0.011 0.000 1.008 44 V CB 0.815 32.640 31.823 0.003 0.000 0.990 44 V HN 0.651 nan 8.190 nan 0.000 0.477 45 P HA 0.060 nan 4.420 nan 0.000 0.268 45 P C 0.932 178.296 177.300 0.107 0.000 1.208 45 P CA 0.018 63.132 63.100 0.023 0.000 0.777 45 P CB 0.510 32.208 31.700 -0.003 0.000 0.875 46 S N -0.151 115.637 115.700 0.147 0.000 2.414 46 S HA -0.141 4.330 4.470 0.001 0.000 0.227 46 S C 1.687 176.364 174.600 0.128 0.000 1.022 46 S CA 1.457 59.727 58.200 0.116 0.000 0.958 46 S CB -1.793 61.468 63.200 0.101 0.000 0.797 46 S HN 0.606 nan 8.310 nan 0.000 0.493 47 T N 1.212 115.876 114.554 0.183 0.000 2.665 47 T HA -0.070 4.281 4.350 0.001 0.000 0.268 47 T C 2.017 176.790 174.700 0.122 0.000 1.035 47 T CA 1.480 63.653 62.100 0.122 0.000 1.151 47 T CB -1.079 67.829 68.868 0.068 0.000 0.862 47 T HN 0.608 nan 8.240 nan 0.000 0.438 48 A N 1.532 124.444 122.820 0.153 0.000 1.929 48 A HA 0.165 4.486 4.320 0.001 0.000 0.216 48 A C 2.439 180.063 177.584 0.065 0.000 1.176 48 A CA 0.953 53.056 52.037 0.111 0.000 0.628 48 A CB -0.614 18.443 19.000 0.096 0.000 0.816 48 A HN 0.467 nan 8.150 nan 0.000 0.444 49 I N -0.151 120.452 120.570 0.056 0.000 2.194 49 I HA -0.252 3.919 4.170 0.001 0.000 0.246 49 I C 2.567 178.706 176.117 0.037 0.000 1.093 49 I CA 1.716 63.035 61.300 0.030 0.000 1.355 49 I CB -1.032 36.987 38.000 0.032 0.000 1.046 49 I HN 0.379 nan 8.210 nan 0.000 0.413 50 R N 0.109 120.644 120.500 0.057 0.000 2.090 50 R HA -0.061 4.280 4.340 0.001 0.000 0.219 50 R C 2.179 178.521 176.300 0.069 0.000 1.100 50 R CA 0.569 56.704 56.100 0.059 0.000 0.991 50 R CB -0.257 30.083 30.300 0.067 0.000 0.893 50 R HN 0.312 nan 8.270 nan 0.000 0.443 51 E N 1.046 121.301 120.200 0.091 0.000 2.130 51 E HA -0.225 4.126 4.350 0.001 0.000 0.196 51 E C 1.709 178.351 176.600 0.070 0.000 0.998 51 E CA 1.352 57.827 56.400 0.125 0.000 0.806 51 E CB 0.027 29.824 29.700 0.162 0.000 0.738 51 E HN 0.292 nan 8.360 nan 0.000 0.459 52 I N 0.243 120.839 120.570 0.042 0.000 2.277 52 I HA -0.205 3.965 4.170 0.001 0.000 0.243 52 I C 2.560 178.663 176.117 -0.024 0.000 1.094 52 I CA 1.027 62.325 61.300 -0.003 0.000 1.393 52 I CB -0.210 37.775 38.000 -0.025 0.000 1.078 52 I HN 0.135 nan 8.210 nan 0.000 0.417 53 S N 1.464 117.156 115.700 -0.012 0.000 2.383 53 S HA -0.072 4.398 4.470 0.001 0.000 0.227 53 S C 1.978 176.566 174.600 -0.020 0.000 1.026 53 S CA 0.849 59.039 58.200 -0.016 0.000 0.981 53 S CB -0.834 62.363 63.200 -0.005 0.000 0.818 53 S HN 0.338 nan 8.310 nan 0.000 0.472 54 L N 0.273 121.486 121.223 -0.016 0.000 2.005 54 L HA -0.002 4.339 4.340 0.001 0.000 0.207 54 L C 2.483 179.278 176.870 -0.125 0.000 1.072 54 L CA 0.693 55.511 54.840 -0.037 0.000 0.744 54 L CB -0.771 41.297 42.059 0.015 0.000 0.895 54 L HN 0.246 nan 8.230 nan 0.000 0.433 55 L N 0.183 121.291 121.223 -0.192 0.000 2.189 55 L HA -0.206 4.135 4.340 0.001 0.000 0.214 55 L C 2.523 179.315 176.870 -0.130 0.000 1.097 55 L CA 1.639 56.332 54.840 -0.244 0.000 0.764 55 L CB -0.858 41.096 42.059 -0.174 0.000 0.900 55 L HN 0.188 nan 8.230 nan 0.000 0.436 56 K N -0.576 119.775 120.400 -0.083 0.000 2.217 56 K HA -0.112 4.208 4.320 0.001 0.000 0.202 56 K C 1.732 178.313 176.600 -0.030 0.000 1.051 56 K CA 1.019 57.273 56.287 -0.056 0.000 0.952 56 K CB 0.125 32.599 32.500 -0.043 0.000 0.736 56 K HN 0.510 nan 8.250 nan 0.000 0.453 57 E N 0.253 120.440 120.200 -0.022 0.000 2.318 57 E HA 0.045 4.395 4.350 0.001 0.000 0.193 57 E C 0.081 176.715 176.600 0.058 0.000 0.998 57 E CA 0.078 56.492 56.400 0.023 0.000 0.859 57 E CB 0.269 29.988 29.700 0.032 0.000 0.812 57 E HN 0.144 nan 8.360 nan 0.000 0.492 58 L N 2.123 123.352 121.223 0.010 0.000 2.260 58 L HA 0.282 4.623 4.340 0.001 0.000 0.289 58 L C -0.052 176.808 176.870 -0.017 0.000 1.057 58 L CA -0.271 54.616 54.840 0.079 0.000 0.811 58 L CB 0.581 42.620 42.059 -0.033 0.000 1.184 58 L HN -0.015 nan 8.230 nan 0.000 0.429 59 N N 2.907 121.591 118.700 -0.028 0.000 2.442 59 N HA 0.405 5.145 4.740 0.001 0.000 0.274 59 N C -1.496 173.767 175.510 -0.411 0.000 1.002 59 N CA -0.602 52.356 53.050 -0.153 0.000 0.910 59 N CB 1.276 39.728 38.487 -0.058 0.000 1.244 59 N HN 0.690 nan 8.380 nan 0.000 0.492 60 H N 2.510 121.274 119.070 -0.509 0.000 3.121 60 H HA 0.231 4.788 4.556 0.001 0.000 0.337 60 H C -2.290 172.836 175.328 -0.338 0.000 1.198 60 H CA -0.834 54.844 56.048 -0.618 0.000 1.274 60 H CB 1.744 30.828 29.762 -1.132 0.000 1.954 60 H HN 0.308 nan 8.280 nan 0.000 0.531 61 P HA -0.062 nan 4.420 nan 0.000 0.222 61 P C -0.271 176.965 177.300 -0.106 0.000 1.142 61 P CA 1.381 64.296 63.100 -0.309 0.000 0.788 61 P CB 0.176 31.649 31.700 -0.379 0.000 0.767 62 N N -1.560 117.210 118.700 0.116 0.000 2.235 62 N HA 0.235 4.976 4.740 0.001 0.000 0.231 62 N C -0.258 175.286 175.510 0.057 0.000 1.177 62 N CA -0.088 53.019 53.050 0.095 0.000 0.874 62 N CB 0.520 39.066 38.487 0.098 0.000 1.097 62 N HN 0.088 nan 8.380 nan 0.000 0.518 63 I N 0.755 121.353 120.570 0.046 0.000 2.466 63 I HA 0.229 4.400 4.170 0.001 0.000 0.289 63 I C -0.243 175.877 176.117 0.005 0.000 1.026 63 I CA -1.170 60.148 61.300 0.030 0.000 1.078 63 I CB 2.184 40.165 38.000 -0.032 0.000 1.249 63 I HN -0.179 nan 8.210 nan 0.000 0.429 64 V N 6.974 126.917 119.914 0.049 0.000 2.673 64 V HA 0.032 4.152 4.120 0.001 0.000 0.303 64 V C 0.314 176.465 176.094 0.095 0.000 1.046 64 V CA 0.374 62.707 62.300 0.054 0.000 1.126 64 V CB 0.967 32.814 31.823 0.040 0.000 0.934 64 V HN 0.722 nan 8.190 nan 0.000 0.487 65 K N 5.028 125.491 120.400 0.106 0.000 2.234 65 K HA 0.398 4.719 4.320 0.001 0.000 0.282 65 K C -0.756 175.907 176.600 0.105 0.000 1.039 65 K CA -0.763 55.560 56.287 0.059 0.000 0.928 65 K CB 1.114 33.625 32.500 0.019 0.000 1.039 65 K HN 0.638 nan 8.250 nan 0.000 0.470 66 L N 6.804 128.021 121.223 -0.010 0.000 2.268 66 L HA 0.166 4.506 4.340 0.001 0.000 0.289 66 L C 0.389 177.149 176.870 -0.183 0.000 1.064 66 L CA 0.340 55.046 54.840 -0.224 0.000 0.824 66 L CB 0.419 42.340 42.059 -0.230 0.000 1.202 66 L HN 0.822 nan 8.230 nan 0.000 0.433 67 L N 2.582 123.695 121.223 -0.184 0.000 2.072 67 L HA 0.143 4.484 4.340 0.001 0.000 0.205 67 L C 0.160 176.976 176.870 -0.090 0.000 1.079 67 L CA 0.790 55.574 54.840 -0.093 0.000 0.752 67 L CB -0.126 41.910 42.059 -0.038 0.000 0.906 67 L HN 0.682 nan 8.230 nan 0.000 0.436 68 D N -2.383 117.934 120.400 -0.139 0.000 2.706 68 D HA 0.308 4.949 4.640 0.001 0.000 0.227 68 D C -1.429 174.800 176.300 -0.119 0.000 1.233 68 D CA -0.318 53.632 54.000 -0.084 0.000 0.768 68 D CB 1.927 42.719 40.800 -0.013 0.000 1.490 68 D HN -0.304 nan 8.370 nan 0.000 0.458 69 V N 3.030 122.904 119.914 -0.066 0.000 2.417 69 V HA 0.556 4.676 4.120 0.001 0.000 0.291 69 V C 0.128 176.244 176.094 0.037 0.000 1.024 69 V CA -0.605 61.670 62.300 -0.042 0.000 0.861 69 V CB 1.488 33.277 31.823 -0.057 0.000 0.985 69 V HN 0.510 nan 8.190 nan 0.000 0.436 70 I N 4.504 125.129 120.570 0.091 0.000 2.354 70 I HA 0.369 4.540 4.170 0.001 0.000 0.286 70 I C -0.748 175.515 176.117 0.244 0.000 1.007 70 I CA -0.367 61.022 61.300 0.150 0.000 1.167 70 I CB 0.931 39.001 38.000 0.116 0.000 1.320 70 I HN 0.663 nan 8.210 nan 0.000 0.458 71 H N 5.646 124.763 119.070 0.078 0.000 2.786 71 H HA 0.464 5.021 4.556 0.001 0.000 0.284 71 H C -0.551 174.810 175.328 0.055 0.000 1.104 71 H CA -0.648 55.433 56.048 0.055 0.000 1.339 71 H CB 0.667 30.447 29.762 0.029 0.000 1.427 71 H HN 0.614 nan 8.280 nan 0.000 0.497 72 T N 0.080 114.613 114.554 -0.036 0.000 2.927 72 T HA 0.266 4.617 4.350 0.001 0.000 0.286 72 T C 1.232 175.835 174.700 -0.161 0.000 1.040 72 T CA -0.846 61.188 62.100 -0.111 0.000 1.010 72 T CB 1.746 70.624 68.868 0.018 0.000 1.177 72 T HN 0.550 nan 8.240 nan 0.000 0.546 73 E N 0.486 120.614 120.200 -0.119 0.000 2.068 73 E HA -0.255 4.095 4.350 0.001 0.000 0.207 73 E C 1.523 178.091 176.600 -0.053 0.000 1.032 73 E CA 1.927 58.273 56.400 -0.090 0.000 0.839 73 E CB -0.081 29.587 29.700 -0.052 0.000 0.758 73 E HN 0.610 nan 8.360 nan 0.000 0.457 74 N N -0.246 118.439 118.700 -0.025 0.000 2.322 74 N HA 0.042 4.782 4.740 0.001 0.000 0.181 74 N C -0.223 175.272 175.510 -0.024 0.000 1.088 74 N CA 0.381 53.422 53.050 -0.015 0.000 0.885 74 N CB 0.768 39.253 38.487 -0.003 0.000 1.013 74 N HN -0.044 nan 8.380 nan 0.000 0.472 75 K N 0.382 120.773 120.400 -0.015 0.000 2.464 75 K HA 0.461 4.782 4.320 0.001 0.000 0.253 75 K C -1.177 175.396 176.600 -0.046 0.000 0.933 75 K CA -0.370 55.858 56.287 -0.097 0.000 0.801 75 K CB 2.874 35.247 32.500 -0.213 0.000 1.271 75 K HN -0.133 nan 8.250 nan 0.000 0.430 76 L N 3.172 124.330 121.223 -0.107 0.000 2.295 76 L HA 0.494 4.835 4.340 0.001 0.000 0.285 76 L C -1.298 175.481 176.870 -0.151 0.000 1.035 76 L CA -0.690 54.148 54.840 -0.003 0.000 0.806 76 L CB 0.621 42.685 42.059 0.008 0.000 1.214 76 L HN 0.619 nan 8.230 nan 0.000 0.426 77 Y N 4.087 124.403 120.300 0.027 0.000 2.391 77 Y HA 0.462 5.013 4.550 0.002 0.000 0.341 77 Y C -0.385 175.481 175.900 -0.057 0.000 0.965 77 Y CA -0.705 57.387 58.100 -0.013 0.000 1.067 77 Y CB 1.816 40.239 38.460 -0.061 0.000 1.199 77 Y HN 0.273 nan 8.280 nan 0.000 0.450 78 L N 4.577 125.851 121.223 0.085 0.000 2.272 78 L HA 0.567 4.908 4.340 0.001 0.000 0.289 78 L C -0.789 175.962 176.870 -0.199 0.000 1.032 78 L CA -1.128 53.650 54.840 -0.103 0.000 0.810 78 L CB 1.168 43.173 42.059 -0.090 0.000 1.205 78 L HN 0.316 nan 8.230 nan 0.000 0.422 79 V N 3.924 123.636 119.914 -0.337 0.000 2.364 79 V HA 0.371 4.491 4.120 0.001 0.000 0.272 79 V C -0.129 175.722 176.094 -0.405 0.000 1.036 79 V CA -0.132 61.991 62.300 -0.294 0.000 0.880 79 V CB 0.811 32.480 31.823 -0.257 0.000 0.991 79 V HN 0.410 nan 8.190 nan 0.000 0.460 80 F N 2.311 122.261 119.950 -0.000 0.000 2.541 80 F HA 0.456 4.983 4.527 0.001 0.000 0.331 80 F C 0.828 176.653 175.800 0.042 0.000 1.057 80 F CA -0.940 57.070 58.000 0.017 0.000 0.975 80 F CB 1.322 40.337 39.000 0.024 0.000 1.246 80 F HN 0.599 nan 8.300 nan 0.000 0.484 81 E N 1.525 121.868 120.200 0.239 0.000 2.384 81 E HA 0.063 4.414 4.350 0.001 0.000 0.266 81 E C -0.935 175.784 176.600 0.199 0.000 1.012 81 E CA -0.394 56.110 56.400 0.173 0.000 0.901 81 E CB 0.722 30.485 29.700 0.105 0.000 0.967 81 E HN 0.554 nan 8.360 nan 0.000 0.435 82 F N 3.331 123.294 119.950 0.021 0.000 2.529 82 F HA 0.247 4.775 4.527 0.001 0.000 0.365 82 F C -0.851 174.877 175.800 -0.120 0.000 1.102 82 F CA -0.194 57.777 58.000 -0.049 0.000 1.271 82 F CB 0.419 39.363 39.000 -0.094 0.000 1.120 82 F HN 0.417 nan 8.300 nan 0.000 0.579 83 L N 5.970 126.488 121.223 -1.176 0.000 2.434 83 L HA 0.252 4.592 4.340 0.001 0.000 0.260 83 L C 0.616 176.740 176.870 -1.242 0.000 0.983 83 L CA -0.620 53.637 54.840 -0.972 0.000 0.820 83 L CB 1.935 43.751 42.059 -0.405 0.000 1.361 83 L HN 0.597 nan 8.230 nan 0.000 0.410 84 H N 0.803 119.488 119.070 -0.642 0.000 2.395 84 H HA 0.035 4.591 4.556 0.001 0.000 0.299 84 H C -0.033 175.163 175.328 -0.219 0.000 1.070 84 H CA 1.182 57.006 56.048 -0.374 0.000 1.356 84 H CB 0.642 30.330 29.762 -0.122 0.000 1.401 84 H HN 0.671 nan 8.280 nan 0.000 0.524 85 Q N 0.811 120.555 119.800 -0.093 0.000 2.737 85 Q HA 0.229 4.570 4.340 0.001 0.000 0.307 85 Q C -1.607 174.335 176.000 -0.097 0.000 0.905 85 Q CA -1.022 54.740 55.803 -0.069 0.000 0.753 85 Q CB 1.814 30.562 28.738 0.018 0.000 1.463 85 Q HN 0.036 nan 8.270 nan 0.000 0.455 86 D N 0.206 120.573 120.400 -0.055 0.000 2.388 86 D HA 0.131 4.771 4.640 0.001 0.000 0.254 86 D C 0.511 176.819 176.300 0.013 0.000 1.111 86 D CA -0.752 53.215 54.000 -0.054 0.000 0.993 86 D CB 1.006 41.772 40.800 -0.057 0.000 1.118 86 D HN 0.528 nan 8.370 nan 0.000 0.502 87 L N 0.167 121.393 121.223 0.005 0.000 2.156 87 L HA -0.012 4.329 4.340 0.001 0.000 0.208 87 L C 2.014 178.967 176.870 0.138 0.000 1.095 87 L CA 1.626 56.531 54.840 0.108 0.000 0.770 87 L CB -0.870 41.214 42.059 0.041 0.000 0.914 87 L HN 0.505 nan 8.230 nan 0.000 0.439 88 K N 0.174 120.611 120.400 0.062 0.000 2.026 88 K HA -0.203 4.118 4.320 0.001 0.000 0.208 88 K C 2.095 178.739 176.600 0.073 0.000 1.048 88 K CA 1.833 58.154 56.287 0.056 0.000 0.929 88 K CB -0.151 32.360 32.500 0.019 0.000 0.713 88 K HN 0.171 nan 8.250 nan 0.000 0.439 89 K N -0.833 119.616 120.400 0.082 0.000 2.103 89 K HA -0.013 4.308 4.320 0.001 0.000 0.204 89 K C 1.864 178.549 176.600 0.140 0.000 1.052 89 K CA 1.098 57.438 56.287 0.088 0.000 0.945 89 K CB -0.325 32.222 32.500 0.078 0.000 0.722 89 K HN 0.140 nan 8.250 nan 0.000 0.443 90 F N 1.141 121.108 119.950 0.027 0.000 2.171 90 F HA -0.113 4.414 4.527 0.001 0.000 0.300 90 F C 1.739 177.565 175.800 0.043 0.000 1.090 90 F CA 1.447 59.473 58.000 0.044 0.000 1.293 90 F CB -0.107 38.935 39.000 0.071 0.000 1.013 90 F HN -0.046 nan 8.300 nan 0.000 0.486 91 M N -0.230 119.343 119.600 -0.045 0.000 2.229 91 M HA -0.176 4.305 4.480 0.001 0.000 0.264 91 M C 1.581 177.818 176.300 -0.105 0.000 1.063 91 M CA 1.511 56.734 55.300 -0.128 0.000 1.114 91 M CB -0.518 32.084 32.600 0.002 0.000 1.387 91 M HN 0.028 nan 8.290 nan 0.000 0.420 92 D N 0.621 120.997 120.400 -0.040 0.000 2.117 92 D HA -0.053 4.588 4.640 0.001 0.000 0.198 92 D C 1.921 178.188 176.300 -0.055 0.000 0.982 92 D CA 1.477 55.460 54.000 -0.029 0.000 0.828 92 D CB -0.140 40.663 40.800 0.005 0.000 0.967 92 D HN 0.306 nan 8.370 nan 0.000 0.464 93 A N 0.099 122.885 122.820 -0.058 0.000 2.016 93 A HA -0.008 4.313 4.320 0.001 0.000 0.217 93 A C 2.064 179.562 177.584 -0.142 0.000 1.162 93 A CA 0.893 52.894 52.037 -0.060 0.000 0.662 93 A CB 0.000 19.009 19.000 0.016 0.000 0.812 93 A HN 0.096 nan 8.150 nan 0.000 0.450 94 S N -0.084 115.458 115.700 -0.262 0.000 2.577 94 S HA 0.464 4.935 4.470 0.001 0.000 0.219 94 S C 0.744 175.218 174.600 -0.211 0.000 0.962 94 S CA 0.160 58.167 58.200 -0.322 0.000 0.921 94 S CB -0.108 62.721 63.200 -0.617 0.000 0.789 94 S HN 0.673 nan 8.310 nan 0.000 0.497 95 A N 1.479 124.210 122.820 -0.148 0.000 2.450 95 A HA 0.584 4.905 4.320 0.001 0.000 0.255 95 A C 0.971 178.504 177.584 -0.085 0.000 1.096 95 A CA 0.111 52.087 52.037 -0.101 0.000 0.778 95 A CB -0.314 18.645 19.000 -0.069 0.000 1.031 95 A HN 1.118 nan 8.150 nan 0.000 0.494 96 L N 1.054 122.232 121.223 -0.075 0.000 2.198 96 L HA -0.262 4.079 4.340 0.001 0.000 0.476 96 L C 1.328 178.160 176.870 -0.064 0.000 0.710 96 L CA 2.664 57.467 54.840 -0.062 0.000 3.209 96 L CB -2.004 40.023 42.059 -0.053 0.000 0.666 96 L HN 0.624 nan 8.230 nan 0.000 0.766 97 T N 0.240 114.746 114.554 -0.079 0.000 2.812 97 T HA 0.487 4.837 4.350 0.001 0.000 0.264 97 T C 1.389 176.043 174.700 -0.076 0.000 1.042 97 T CA 1.347 63.401 62.100 -0.076 0.000 1.140 97 T CB -0.830 67.982 68.868 -0.093 0.000 0.870 97 T HN 2.052 nan 8.240 nan 0.000 0.445 98 G N 1.136 109.876 108.800 -0.099 0.000 2.719 98 G HA2 -0.092 3.869 3.960 0.001 0.000 0.686 98 G HA3 -0.092 3.869 3.960 0.001 0.000 0.686 98 G C -0.616 174.215 174.900 -0.114 0.000 1.201 98 G CA -0.933 44.109 45.100 -0.096 0.000 0.768 98 G HN 0.523 nan 8.290 nan 0.000 0.629 99 I N 2.928 123.427 120.570 -0.118 0.000 2.471 99 I HA 0.167 4.337 4.170 0.001 0.000 0.286 99 I C -1.486 174.617 176.117 -0.022 0.000 1.079 99 I CA -1.523 59.720 61.300 -0.095 0.000 1.398 99 I CB 0.976 38.947 38.000 -0.048 0.000 1.403 99 I HN 0.222 nan 8.210 nan 0.000 0.530 100 P HA -0.068 nan 4.420 nan 0.000 0.261 100 P C 0.932 178.241 177.300 0.016 0.000 1.183 100 P CA -0.189 62.914 63.100 0.005 0.000 0.761 100 P CB 0.516 32.222 31.700 0.011 0.000 0.785 101 L N 6.415 127.655 121.223 0.028 0.000 2.054 101 L HA -0.182 4.159 4.340 0.001 0.000 0.220 101 L C -0.718 176.185 176.870 0.056 0.000 1.081 101 L CA 2.899 57.777 54.840 0.065 0.000 0.780 101 L CB -2.377 39.718 42.059 0.060 0.000 0.893 101 L HN 0.390 nan 8.230 nan 0.000 0.438 102 P HA -0.114 nan 4.420 nan 0.000 0.221 102 P C 1.885 179.155 177.300 -0.050 0.000 1.150 102 P CA 0.567 63.651 63.100 -0.028 0.000 0.800 102 P CB 0.035 31.711 31.700 -0.040 0.000 0.787 103 L N -0.405 120.767 121.223 -0.086 0.000 2.072 103 L HA -0.068 4.273 4.340 0.001 0.000 0.205 103 L C 2.152 178.866 176.870 -0.260 0.000 1.079 103 L CA 1.491 56.178 54.840 -0.255 0.000 0.752 103 L CB -1.346 40.556 42.059 -0.261 0.000 0.906 103 L HN -0.127 nan 8.230 nan 0.000 0.436 104 I N -0.325 120.229 120.570 -0.026 0.000 2.145 104 I HA -0.420 3.751 4.170 0.001 0.000 0.244 104 I C 2.567 178.829 176.117 0.242 0.000 1.075 104 I CA 1.958 63.360 61.300 0.170 0.000 1.332 104 I CB -0.485 37.673 38.000 0.263 0.000 1.033 104 I HN 0.331 nan 8.210 nan 0.000 0.410 105 K N 0.592 121.118 120.400 0.210 0.000 2.025 105 K HA -0.199 4.121 4.320 0.001 0.000 0.207 105 K C 2.390 179.160 176.600 0.283 0.000 1.049 105 K CA 1.792 58.243 56.287 0.273 0.000 0.933 105 K CB -0.157 32.349 32.500 0.010 0.000 0.714 105 K HN 0.107 nan 8.250 nan 0.000 0.438 106 S N -0.447 115.340 115.700 0.144 0.000 2.374 106 S HA -0.182 4.289 4.470 0.001 0.000 0.227 106 S C 1.927 176.736 174.600 0.348 0.000 1.037 106 S CA 1.176 59.495 58.200 0.198 0.000 1.024 106 S CB -0.388 62.863 63.200 0.085 0.000 0.861 106 S HN 0.392 nan 8.310 nan 0.000 0.456 107 Y N 0.895 121.278 120.300 0.139 0.000 2.163 107 Y HA 0.010 4.561 4.550 0.001 0.000 0.288 107 Y C 2.322 178.266 175.900 0.073 0.000 1.136 107 Y CA 0.672 58.830 58.100 0.096 0.000 1.147 107 Y CB -1.350 37.176 38.460 0.110 0.000 0.987 107 Y HN 0.310 nan 8.280 nan 0.000 0.509 108 L N -0.729 120.658 121.223 0.273 0.000 2.131 108 L HA -0.198 4.143 4.340 0.001 0.000 0.210 108 L C 2.178 179.089 176.870 0.068 0.000 1.092 108 L CA 1.447 56.366 54.840 0.132 0.000 0.759 108 L CB -1.110 40.984 42.059 0.058 0.000 0.903 108 L HN 0.125 nan 8.230 nan 0.000 0.435 109 F N -0.087 119.768 119.950 -0.159 0.000 2.146 109 F HA -0.160 4.368 4.527 0.001 0.000 0.298 109 F C 2.422 178.053 175.800 -0.281 0.000 1.096 109 F CA 1.693 59.333 58.000 -0.600 0.000 1.275 109 F CB -0.294 38.368 39.000 -0.564 0.000 1.008 109 F HN 0.200 nan 8.300 nan 0.000 0.480 110 Q N 0.033 119.756 119.800 -0.129 0.000 2.083 110 Q HA -0.119 4.221 4.340 0.001 0.000 0.198 110 Q C 2.336 178.236 176.000 -0.168 0.000 0.969 110 Q CA 1.623 57.323 55.803 -0.171 0.000 0.838 110 Q CB -0.222 28.518 28.738 0.003 0.000 0.900 110 Q HN 0.445 nan 8.270 nan 0.000 0.436 111 L N 0.226 121.380 121.223 -0.115 0.000 2.141 111 L HA -0.179 4.162 4.340 0.001 0.000 0.209 111 L C 2.112 178.901 176.870 -0.134 0.000 1.094 111 L CA 0.775 55.546 54.840 -0.115 0.000 0.763 111 L CB -0.204 41.803 42.059 -0.087 0.000 0.908 111 L HN 0.226 nan 8.230 nan 0.000 0.437 112 L N -1.146 119.980 121.223 -0.162 0.000 2.240 112 L HA -0.134 4.207 4.340 0.001 0.000 0.211 112 L C 2.590 179.353 176.870 -0.179 0.000 1.106 112 L CA 0.808 55.567 54.840 -0.136 0.000 0.793 112 L CB -0.318 41.670 42.059 -0.119 0.000 0.927 112 L HN 0.272 nan 8.230 nan 0.000 0.446 113 Q N -0.226 119.405 119.800 -0.282 0.000 2.079 113 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 113 Q C 2.319 178.154 176.000 -0.274 0.000 0.974 113 Q CA 1.446 57.113 55.803 -0.227 0.000 0.840 113 Q CB -0.404 28.205 28.738 -0.215 0.000 0.898 113 Q HN 0.592 nan 8.270 nan 0.000 0.430 114 G N 1.267 109.907 108.800 -0.267 0.000 2.484 114 G HA2 -0.257 3.704 3.960 0.001 0.000 0.215 114 G HA3 -0.257 3.704 3.960 0.001 0.000 0.215 114 G C 1.393 176.167 174.900 -0.210 0.000 1.219 114 G CA 0.523 45.431 45.100 -0.320 0.000 0.791 114 G HN 0.187 nan 8.290 nan 0.000 0.550 115 L N 0.727 121.845 121.223 -0.175 0.000 2.010 115 L HA -0.290 4.051 4.340 0.001 0.000 0.219 115 L C 3.450 180.176 176.870 -0.241 0.000 1.077 115 L CA 1.744 56.437 54.840 -0.245 0.000 0.773 115 L CB -0.550 41.444 42.059 -0.109 0.000 0.892 115 L HN 0.365 nan 8.230 nan 0.000 0.436 116 A N -0.752 122.027 122.820 -0.067 0.000 1.917 116 A HA -0.319 4.002 4.320 0.001 0.000 0.219 116 A C 2.096 179.696 177.584 0.025 0.000 1.182 116 A CA 2.134 54.192 52.037 0.035 0.000 0.633 116 A CB -0.912 18.102 19.000 0.023 0.000 0.819 116 A HN 0.474 nan 8.150 nan 0.000 0.448 117 F N 0.006 119.822 119.950 -0.223 0.000 2.163 117 F HA -0.171 4.357 4.527 0.001 0.000 0.297 117 F C 2.565 178.269 175.800 -0.160 0.000 1.094 117 F CA 1.527 59.380 58.000 -0.245 0.000 1.290 117 F CB -0.460 38.201 39.000 -0.566 0.000 1.017 117 F HN 0.318 nan 8.300 nan 0.000 0.483 118 C N 0.092 119.379 119.300 -0.022 0.000 2.413 118 C HA -0.241 4.220 4.460 0.001 0.000 0.278 118 C C 2.643 177.682 174.990 0.082 0.000 1.224 118 C CA 1.802 60.821 59.018 0.000 0.000 1.732 118 C CB -1.755 25.966 27.740 -0.033 0.000 2.050 118 C HN 0.549 nan 8.230 nan 0.000 0.463 119 H N 0.863 120.051 119.070 0.198 0.000 2.352 119 H HA -0.130 4.427 4.556 0.001 0.000 0.299 119 H C 2.371 177.836 175.328 0.229 0.000 1.097 119 H CA 1.668 57.904 56.048 0.313 0.000 1.311 119 H CB -0.183 29.718 29.762 0.232 0.000 1.377 119 H HN 0.589 nan 8.280 nan 0.000 0.504 120 S N 0.374 116.215 115.700 0.235 0.000 2.603 120 S HA -0.101 4.369 4.470 0.001 0.000 0.229 120 S C 0.478 175.027 174.600 -0.085 0.000 0.972 120 S CA 0.579 58.828 58.200 0.081 0.000 0.935 120 S CB -0.191 63.039 63.200 0.050 0.000 0.769 120 S HN 0.460 nan 8.310 nan 0.000 0.536 121 H N 1.654 120.602 119.070 -0.203 0.000 2.467 121 H HA 0.371 4.928 4.556 0.001 0.000 0.275 121 H C 0.352 175.516 175.328 -0.274 0.000 1.131 121 H CA -0.250 55.652 56.048 -0.243 0.000 0.989 121 H CB -0.017 29.577 29.762 -0.280 0.000 1.696 121 H HN 0.539 nan 8.280 nan 0.000 0.574 122 R N -1.273 118.986 120.500 -0.402 0.000 3.301 122 R HA -0.145 4.195 4.340 0.001 0.000 0.249 122 R C -1.451 174.523 176.300 -0.543 0.000 0.964 122 R CA 0.532 55.968 56.100 -1.107 0.000 0.653 122 R CB -3.106 26.668 30.300 -0.877 0.000 1.043 122 R HN 0.086 nan 8.270 nan 0.000 0.454 123 V N 1.495 121.401 119.914 -0.013 0.000 2.448 123 V HA 0.418 4.539 4.120 0.001 0.000 0.295 123 V C 0.662 177.080 176.094 0.541 0.000 1.025 123 V CA -0.922 61.526 62.300 0.246 0.000 0.859 123 V CB 1.807 33.746 31.823 0.193 0.000 0.988 123 V HN 0.313 nan 8.190 nan 0.000 0.431 124 L N 3.947 125.488 121.223 0.530 0.000 2.350 124 L HA 0.422 4.763 4.340 0.001 0.000 0.275 124 L C 1.305 178.272 176.870 0.162 0.000 1.099 124 L CA -0.469 54.568 54.840 0.329 0.000 0.808 124 L CB 1.092 43.249 42.059 0.163 0.000 1.149 124 L HN 0.788 nan 8.230 nan 0.000 0.442 125 H N 3.127 122.195 119.070 -0.004 0.000 2.388 125 H HA 0.079 4.636 4.556 0.001 0.000 0.304 125 H C 1.232 176.435 175.328 -0.207 0.000 1.049 125 H CA 1.114 57.050 56.048 -0.187 0.000 1.371 125 H CB 0.659 30.231 29.762 -0.317 0.000 1.436 125 H HN 0.690 nan 8.280 nan 0.000 0.544 126 R N -0.674 119.873 120.500 0.079 0.000 3.426 126 R HA -0.161 4.180 4.340 0.001 0.000 0.478 126 R C -0.675 175.632 176.300 0.010 0.000 0.673 126 R CA 1.296 57.349 56.100 -0.078 0.000 1.455 126 R CB -1.248 28.835 30.300 -0.361 0.000 2.122 126 R HN 0.387 nan 8.270 nan 0.000 0.418 127 D N 0.176 120.683 120.400 0.177 0.000 2.940 127 D HA 0.234 4.875 4.640 0.001 0.000 0.366 127 D C -0.744 175.630 176.300 0.123 0.000 1.446 127 D CA -0.205 53.854 54.000 0.098 0.000 0.780 127 D CB 0.345 41.125 40.800 -0.034 0.000 1.206 127 D HN 0.148 nan 8.370 nan 0.000 0.454 128 L N 1.888 123.088 121.223 -0.039 0.000 2.462 128 L HA 0.262 4.603 4.340 0.001 0.000 0.272 128 L C 0.518 177.196 176.870 -0.321 0.000 1.166 128 L CA 0.514 55.166 54.840 -0.315 0.000 0.880 128 L CB 0.310 42.181 42.059 -0.314 0.000 1.142 128 L HN 0.149 nan 8.230 nan 0.000 0.473 129 K N 2.347 122.509 120.400 -0.396 0.000 2.610 129 K HA 0.335 4.656 4.320 0.001 0.000 0.278 129 K C -2.895 173.484 176.600 -0.369 0.000 0.964 129 K CA -1.408 54.514 56.287 -0.609 0.000 0.859 129 K CB 1.487 33.670 32.500 -0.530 0.000 1.434 129 K HN -0.082 nan 8.250 nan 0.000 0.410 130 P HA -0.248 nan 4.420 nan 0.000 0.216 130 P C 0.816 178.048 177.300 -0.113 0.000 1.150 130 P CA 1.406 64.422 63.100 -0.140 0.000 0.843 130 P CB 0.122 31.801 31.700 -0.035 0.000 0.787 131 Q N -1.388 118.342 119.800 -0.115 0.000 2.364 131 Q HA -0.094 4.247 4.340 0.001 0.000 0.209 131 Q C 0.801 176.733 176.000 -0.114 0.000 0.977 131 Q CA 1.230 56.975 55.803 -0.096 0.000 0.885 131 Q CB -1.081 27.605 28.738 -0.085 0.000 0.941 131 Q HN 0.347 nan 8.270 nan 0.000 0.464 132 N N 0.159 118.774 118.700 -0.142 0.000 2.203 132 N HA 0.249 4.990 4.740 0.001 0.000 0.207 132 N C -0.480 174.934 175.510 -0.160 0.000 1.130 132 N CA 0.071 53.039 53.050 -0.136 0.000 0.861 132 N CB 0.807 39.226 38.487 -0.115 0.000 1.005 132 N HN 0.208 nan 8.380 nan 0.000 0.507 133 L N 1.244 122.368 121.223 -0.166 0.000 2.313 133 L HA 0.525 4.866 4.340 0.001 0.000 0.283 133 L C -0.441 176.328 176.870 -0.167 0.000 1.013 133 L CA -0.567 54.168 54.840 -0.175 0.000 0.816 133 L CB 1.812 43.758 42.059 -0.188 0.000 1.236 133 L HN -0.273 nan 8.230 nan 0.000 0.419 134 L N 5.091 126.207 121.223 -0.178 0.000 2.346 134 L HA 0.643 4.984 4.340 0.001 0.000 0.276 134 L C -0.268 176.473 176.870 -0.215 0.000 1.006 134 L CA -0.670 54.060 54.840 -0.183 0.000 0.817 134 L CB 2.059 44.010 42.059 -0.179 0.000 1.272 134 L HN 0.559 nan 8.230 nan 0.000 0.421 135 I N -0.085 120.358 120.570 -0.212 0.000 2.603 135 I HA 0.646 4.816 4.170 0.001 0.000 0.300 135 I C -0.811 175.231 176.117 -0.126 0.000 1.017 135 I CA -0.680 60.487 61.300 -0.221 0.000 1.098 135 I CB 2.004 39.826 38.000 -0.297 0.000 1.279 135 I HN 0.592 nan 8.210 nan 0.000 0.437 136 N N 1.474 120.136 118.700 -0.063 0.000 2.619 136 N HA 0.334 5.075 4.740 0.001 0.000 0.294 136 N C 0.553 176.030 175.510 -0.055 0.000 1.279 136 N CA -0.244 52.843 53.050 0.062 0.000 0.867 136 N CB 0.680 39.249 38.487 0.138 0.000 1.329 136 N HN 0.745 nan 8.380 nan 0.000 0.557 137 T N -3.214 111.245 114.554 -0.158 0.000 3.035 137 T HA 0.012 4.363 4.350 0.001 0.000 0.268 137 T C 0.599 175.244 174.700 -0.091 0.000 1.109 137 T CA 1.025 63.001 62.100 -0.208 0.000 1.119 137 T CB -0.354 68.313 68.868 -0.335 0.000 0.900 137 T HN 0.640 nan 8.240 nan 0.000 0.503 138 E N 0.789 120.966 120.200 -0.039 0.000 2.444 138 E HA 0.414 4.765 4.350 0.001 0.000 0.191 138 E C 1.337 177.944 176.600 0.012 0.000 1.041 138 E CA 0.116 56.509 56.400 -0.011 0.000 0.883 138 E CB -0.094 29.609 29.700 0.006 0.000 1.024 138 E HN 0.588 nan 8.360 nan 0.000 0.470 139 G N 0.510 109.326 108.800 0.026 0.000 2.143 139 G HA2 -0.304 3.657 3.960 0.001 0.000 0.249 139 G HA3 -0.304 3.657 3.960 0.001 0.000 0.249 139 G C 0.333 175.340 174.900 0.178 0.000 0.981 139 G CA 0.026 45.185 45.100 0.098 0.000 0.665 139 G HN 0.471 nan 8.290 nan 0.000 0.528 140 A N -0.547 122.322 122.820 0.082 0.000 2.286 140 A HA 0.871 5.191 4.320 0.001 0.000 0.286 140 A C 0.000 177.543 177.584 -0.069 0.000 1.097 140 A CA -0.008 52.049 52.037 0.034 0.000 0.821 140 A CB 1.106 20.102 19.000 -0.008 0.000 1.076 140 A HN 1.363 nan 8.150 nan 0.000 0.490 141 I N 0.213 120.702 120.570 -0.135 0.000 2.686 141 I HA 0.495 4.665 4.170 0.001 0.000 0.295 141 I C -1.073 174.942 176.117 -0.170 0.000 1.114 141 I CA -0.565 60.566 61.300 -0.282 0.000 1.038 141 I CB 1.842 39.503 38.000 -0.564 0.000 1.238 141 I HN 0.649 nan 8.210 nan 0.000 0.420 142 K N 7.584 127.889 120.400 -0.157 0.000 2.468 142 K HA 0.502 4.823 4.320 0.001 0.000 0.252 142 K C -1.411 175.140 176.600 -0.082 0.000 0.932 142 K CA -0.840 55.394 56.287 -0.088 0.000 0.794 142 K CB 2.573 35.034 32.500 -0.064 0.000 1.241 142 K HN 0.515 nan 8.250 nan 0.000 0.428 143 L N 2.193 123.399 121.223 -0.029 0.000 2.455 143 L HA 0.323 4.664 4.340 0.001 0.000 0.272 143 L C 0.377 177.331 176.870 0.141 0.000 1.174 143 L CA -0.020 54.812 54.840 -0.013 0.000 0.869 143 L CB 0.579 42.653 42.059 0.026 0.000 1.130 143 L HN 0.740 nan 8.230 nan 0.000 0.474 144 A N 1.937 124.786 122.820 0.047 0.000 2.437 144 A HA 0.573 4.894 4.320 0.001 0.000 0.288 144 A C -0.571 177.057 177.584 0.073 0.000 1.201 144 A CA -0.467 51.629 52.037 0.097 0.000 0.795 144 A CB 1.156 20.108 19.000 -0.080 0.000 1.359 144 A HN 0.717 nan 8.150 nan 0.000 0.435 145 D N -1.162 119.267 120.400 0.049 0.000 3.620 145 D HA -0.147 4.494 4.640 0.001 0.000 0.237 145 D C -0.707 175.520 176.300 -0.122 0.000 1.111 145 D CA 0.812 54.802 54.000 -0.016 0.000 1.070 145 D CB -1.049 39.696 40.800 -0.092 0.000 0.891 145 D HN 0.460 nan 8.370 nan 0.000 0.412 146 F N 0.125 119.992 119.950 -0.139 0.000 2.798 146 F HA 0.303 4.831 4.527 0.001 0.000 0.291 146 F C 2.165 177.864 175.800 -0.170 0.000 1.174 146 F CA -0.029 57.842 58.000 -0.216 0.000 1.392 146 F CB 0.646 39.589 39.000 -0.095 0.000 0.966 146 F HN 0.357 nan 8.300 nan 0.000 0.509 147 G N -0.196 108.568 108.800 -0.061 0.000 2.448 147 G HA2 -0.144 3.816 3.960 0.001 0.000 0.218 147 G HA3 -0.144 3.816 3.960 0.001 0.000 0.218 147 G C 1.273 176.126 174.900 -0.077 0.000 1.135 147 G CA 0.511 45.584 45.100 -0.044 0.000 0.784 147 G HN 0.224 nan 8.290 nan 0.000 0.543 148 L N 0.867 121.988 121.223 -0.171 0.000 2.700 148 L HA 0.528 4.868 4.340 0.001 0.000 0.234 148 L C 1.424 178.181 176.870 -0.187 0.000 1.156 148 L CA -0.912 53.831 54.840 -0.161 0.000 0.946 148 L CB -0.183 41.748 42.059 -0.213 0.000 1.216 148 L HN 0.178 nan 8.230 nan 0.000 0.493 149 A N 0.154 122.879 122.820 -0.158 0.000 2.340 149 A HA 0.673 4.994 4.320 0.001 0.000 0.268 149 A C 0.203 177.785 177.584 -0.004 0.000 1.100 149 A CA -0.340 51.627 52.037 -0.116 0.000 0.803 149 A CB 0.491 19.501 19.000 0.016 0.000 1.043 149 A HN 0.169 nan 8.150 nan 0.000 0.488 150 R N 0.406 120.923 120.500 0.028 0.000 2.750 150 R HA 0.612 4.952 4.340 0.001 0.000 0.281 150 R C -0.500 175.887 176.300 0.145 0.000 0.972 150 R CA -0.543 55.605 56.100 0.080 0.000 0.912 150 R CB 2.016 32.355 30.300 0.064 0.000 1.187 150 R HN 0.836 nan 8.270 nan 0.000 0.464 151 A N 2.385 125.272 122.820 0.111 0.000 2.409 151 A HA 0.329 4.649 4.320 0.001 0.000 0.262 151 A C 0.268 177.929 177.584 0.128 0.000 1.113 151 A CA -0.277 51.799 52.037 0.065 0.000 0.790 151 A CB -0.429 18.574 19.000 0.004 0.000 1.046 151 A HN 0.724 nan 8.150 nan 0.000 0.496 152 F N 1.365 121.344 119.950 0.048 0.000 2.772 152 F HA 0.454 4.982 4.527 0.001 0.000 0.302 152 F C 1.220 177.028 175.800 0.014 0.000 1.136 152 F CA -0.275 57.747 58.000 0.036 0.000 1.322 152 F CB -0.178 38.852 39.000 0.050 0.000 0.967 152 F HN 0.489 nan 8.300 nan 0.000 0.513 153 G N 0.774 109.508 108.800 -0.110 0.000 2.499 153 G HA2 -0.049 3.912 3.960 0.001 0.000 0.221 153 G HA3 -0.049 3.912 3.960 0.001 0.000 0.221 153 G C 0.379 175.288 174.900 0.016 0.000 1.109 153 G CA 0.950 46.007 45.100 -0.073 0.000 0.749 153 G HN 0.315 nan 8.290 nan 0.000 0.568 154 V N 0.635 120.580 119.914 0.051 0.000 2.769 154 V HA 0.423 4.544 4.120 0.001 0.000 0.312 154 V C -2.154 173.975 176.094 0.058 0.000 1.061 154 V CA -1.912 60.414 62.300 0.042 0.000 0.931 154 V CB 2.514 34.353 31.823 0.027 0.000 1.010 154 V HN -0.049 nan 8.190 nan 0.000 0.433 155 P HA 0.039 nan 4.420 nan 0.000 0.264 155 P C -0.809 176.493 177.300 0.004 0.000 1.183 155 P CA 0.141 63.155 63.100 -0.143 0.000 0.763 155 P CB 0.247 31.563 31.700 -0.641 0.000 0.807 156 V N 5.544 125.551 119.914 0.154 0.000 2.408 156 V HA 0.141 4.261 4.120 0.001 0.000 0.267 156 V C 1.059 177.426 176.094 0.454 0.000 1.047 156 V CA -0.198 62.276 62.300 0.289 0.000 0.937 156 V CB -0.079 31.915 31.823 0.285 0.000 0.999 156 V HN 0.467 nan 8.190 nan 0.000 0.472 157 R N 2.536 123.294 120.500 0.430 0.000 2.543 157 R HA 0.252 4.593 4.340 0.001 0.000 0.277 157 R C 0.403 176.968 176.300 0.443 0.000 1.074 157 R CA -0.189 56.171 56.100 0.432 0.000 1.076 157 R CB 0.544 31.025 30.300 0.302 0.000 0.993 157 R HN 0.647 nan 8.270 nan 0.000 0.459 158 T N 2.353 117.067 114.554 0.265 0.000 2.869 158 T HA 0.093 4.443 4.350 0.001 0.000 0.295 158 T C -0.502 174.393 174.700 0.325 0.000 0.987 158 T CA -0.326 61.896 62.100 0.205 0.000 1.109 158 T CB 0.179 68.974 68.868 -0.122 0.000 0.932 158 T HN 0.205 nan 8.240 nan 0.000 0.518 159 Y N 5.080 125.474 120.300 0.157 0.000 2.730 159 Y HA 0.065 4.616 4.550 0.001 0.000 0.354 159 Y C 2.333 178.267 175.900 0.057 0.000 1.139 159 Y CA -0.370 57.809 58.100 0.131 0.000 1.516 159 Y CB -1.111 37.456 38.460 0.178 0.000 1.204 159 Y HN 0.918 nan 8.280 nan 0.000 0.520 160 T N -0.034 114.571 114.554 0.084 0.000 2.563 160 T HA -0.409 3.941 4.350 0.001 0.000 0.218 160 T C 0.887 175.576 174.700 -0.017 0.000 1.379 160 T CA 2.484 64.551 62.100 -0.055 0.000 1.045 160 T CB -0.693 68.100 68.868 -0.124 0.000 0.788 160 T HN 0.840 nan 8.240 nan 0.000 0.483 161 H N 0.520 119.652 119.070 0.103 0.000 2.907 161 H HA 0.243 4.800 4.556 0.002 0.000 0.233 161 H C 0.799 176.192 175.328 0.109 0.000 1.285 161 H CA -0.694 55.400 56.048 0.078 0.000 0.981 161 H CB 0.521 30.312 29.762 0.048 0.000 2.255 161 H HN 0.268 nan 8.280 nan 0.000 0.601 162 E N 0.259 120.614 120.200 0.259 0.000 4.027 162 E HA -0.225 4.126 4.350 0.001 0.000 0.526 162 E C 1.596 178.441 176.600 0.409 0.000 0.884 162 E CA 2.152 58.744 56.400 0.320 0.000 3.488 162 E CB -0.199 29.627 29.700 0.209 0.000 0.845 162 E HN 0.371 nan 8.360 nan 0.000 0.366 163 V N -3.136 116.969 119.914 0.319 0.000 3.159 163 V HA 0.136 4.256 4.120 0.001 0.000 0.234 163 V C 1.535 177.690 176.094 0.102 0.000 1.313 163 V CA 0.160 62.577 62.300 0.195 0.000 1.271 163 V CB -0.015 31.931 31.823 0.204 0.000 1.053 163 V HN 0.189 nan 8.190 nan 0.000 0.476 164 V N 1.360 121.321 119.914 0.079 0.000 3.898 164 V HA 0.135 4.255 4.120 0.001 0.000 0.270 164 V C 1.201 177.320 176.094 0.042 0.000 0.952 164 V CA 1.296 63.621 62.300 0.043 0.000 0.958 164 V CB 0.175 32.021 31.823 0.039 0.000 1.230 164 V HN 0.622 nan 8.190 nan 0.000 0.425 165 T N 0.297 114.879 114.554 0.046 0.000 2.882 165 T HA 0.373 4.724 4.350 0.001 0.000 0.287 165 T C 0.061 174.841 174.700 0.134 0.000 1.014 165 T CA -0.621 61.510 62.100 0.052 0.000 1.049 165 T CB 0.320 69.196 68.868 0.013 0.000 1.001 165 T HN 0.292 nan 8.240 nan 0.000 0.525 166 L N 2.165 123.478 121.223 0.150 0.000 2.867 166 L HA 0.360 4.701 4.340 0.001 0.000 0.158 166 L C 1.337 178.439 176.870 0.386 0.000 1.387 166 L CA 0.319 55.306 54.840 0.246 0.000 1.696 166 L CB -0.921 41.323 42.059 0.310 0.000 2.480 166 L HN 1.067 nan 8.230 nan 0.000 0.522 167 W N -2.124 119.168 121.300 -0.014 0.000 0.476 167 W HA -0.331 4.330 4.660 0.001 0.000 0.215 167 W C 1.532 177.905 176.519 -0.243 0.000 0.914 167 W CA 1.372 58.597 57.345 -0.201 0.000 0.333 167 W CB -1.719 27.514 29.460 -0.378 0.000 1.907 167 W HN 0.456 nan 8.180 nan 0.000 1.273 168 Y N 0.248 120.805 120.300 0.429 0.000 2.681 168 Y HA 0.417 4.968 4.550 0.001 0.000 0.267 168 Y C 1.177 177.303 175.900 0.376 0.000 1.166 168 Y CA -0.137 58.202 58.100 0.399 0.000 1.209 168 Y CB -0.015 38.611 38.460 0.277 0.000 1.161 168 Y HN -0.196 nan 8.280 nan 0.000 0.534 169 R N 1.541 122.249 120.500 0.347 0.000 2.404 169 R HA 0.716 5.057 4.340 0.001 0.000 0.291 169 R C -0.064 176.138 176.300 -0.164 0.000 1.025 169 R CA -0.429 55.754 56.100 0.139 0.000 0.991 169 R CB 0.736 31.090 30.300 0.090 0.000 1.053 169 R HN 0.229 nan 8.270 nan 0.000 0.479 170 A N 4.889 127.496 122.820 -0.356 0.000 2.332 170 A HA 0.352 4.673 4.320 0.001 0.000 0.258 170 A C -1.932 175.303 177.584 -0.580 0.000 1.087 170 A CA -1.513 49.992 52.037 -0.886 0.000 0.802 170 A CB 0.382 19.111 19.000 -0.451 0.000 1.042 170 A HN 0.710 nan 8.150 nan 0.000 0.489 171 P HA -0.068 nan 4.420 nan 0.000 0.227 171 P C 1.115 178.494 177.300 0.131 0.000 1.161 171 P CA 1.108 64.103 63.100 -0.175 0.000 0.788 171 P CB 0.156 31.853 31.700 -0.004 0.000 0.822 172 E N 0.176 120.441 120.200 0.108 0.000 2.107 172 E HA -0.124 4.226 4.350 0.001 0.000 0.191 172 E C 1.793 178.439 176.600 0.076 0.000 0.982 172 E CA 1.062 57.636 56.400 0.290 0.000 0.809 172 E CB -1.116 28.715 29.700 0.218 0.000 0.756 172 E HN 0.205 nan 8.360 nan 0.000 0.459 173 I N 1.456 121.997 120.570 -0.048 0.000 2.286 173 I HA -0.192 3.979 4.170 0.001 0.000 0.245 173 I C 2.577 178.663 176.117 -0.052 0.000 1.104 173 I CA 0.756 61.992 61.300 -0.107 0.000 1.397 173 I CB -0.137 37.773 38.000 -0.149 0.000 1.072 173 I HN 0.036 nan 8.210 nan 0.000 0.417 174 L N -0.466 120.734 121.223 -0.038 0.000 2.127 174 L HA -0.200 4.141 4.340 0.001 0.000 0.211 174 L C 1.817 178.701 176.870 0.023 0.000 1.089 174 L CA 1.190 56.017 54.840 -0.021 0.000 0.757 174 L CB -0.359 41.665 42.059 -0.059 0.000 0.899 174 L HN 0.254 nan 8.230 nan 0.000 0.434 175 L N -0.690 120.572 121.223 0.064 0.000 2.653 175 L HA 0.227 4.568 4.340 0.001 0.000 0.231 175 L C 1.051 177.947 176.870 0.043 0.000 1.153 175 L CA 0.290 55.188 54.840 0.097 0.000 0.933 175 L CB 0.061 42.192 42.059 0.120 0.000 1.175 175 L HN 0.389 nan 8.230 nan 0.000 0.473 176 G N -0.322 108.482 108.800 0.007 0.000 2.164 176 G HA2 -0.271 3.690 3.960 0.001 0.000 0.212 176 G HA3 -0.271 3.690 3.960 0.001 0.000 0.212 176 G C 0.216 175.081 174.900 -0.058 0.000 1.031 176 G CA -0.073 45.011 45.100 -0.026 0.000 0.730 176 G HN 0.321 nan 8.290 nan 0.000 0.501 177 C N 0.013 119.278 119.300 -0.058 0.000 2.657 177 C HA 0.484 4.945 4.460 0.001 0.000 0.420 177 C C 2.292 177.186 174.990 -0.160 0.000 1.323 177 C CA 0.948 59.917 59.018 -0.082 0.000 1.894 177 C CB 0.689 28.413 27.740 -0.027 0.000 2.681 177 C HN 0.696 nan 8.230 nan 0.000 0.613 178 K N 2.286 122.542 120.400 -0.241 0.000 2.167 178 K HA 0.024 4.345 4.320 0.001 0.000 0.203 178 K C -0.440 175.922 176.600 -0.398 0.000 1.052 178 K CA 1.278 57.321 56.287 -0.407 0.000 0.956 178 K CB 0.018 32.120 32.500 -0.662 0.000 0.735 178 K HN 0.768 nan 8.250 nan 0.000 0.451 179 Y N -1.025 119.247 120.300 -0.048 0.000 2.524 179 Y HA 0.312 4.863 4.550 0.001 0.000 0.344 179 Y C -0.453 175.362 175.900 -0.141 0.000 1.012 179 Y CA -1.559 56.523 58.100 -0.031 0.000 1.068 179 Y CB 0.592 39.072 38.460 0.033 0.000 1.249 179 Y HN -0.157 nan 8.280 nan 0.000 0.468 180 Y N 0.661 121.071 120.300 0.183 0.000 2.314 180 Y HA 0.449 5.000 4.550 0.001 0.000 0.334 180 Y C 0.720 176.616 175.900 -0.007 0.000 1.266 180 Y CA 0.207 58.344 58.100 0.061 0.000 1.391 180 Y CB 1.078 39.554 38.460 0.027 0.000 1.306 180 Y HN 0.633 nan 8.280 nan 0.000 0.558 181 S N -2.194 113.560 115.700 0.091 0.000 2.697 181 S HA 0.224 4.695 4.470 0.001 0.000 0.289 181 S C 0.744 175.228 174.600 -0.194 0.000 1.149 181 S CA -0.290 57.842 58.200 -0.113 0.000 0.850 181 S CB 0.982 64.132 63.200 -0.085 0.000 1.151 181 S HN 0.758 nan 8.310 nan 0.000 0.491 182 T N -1.355 112.940 114.554 -0.432 0.000 2.760 182 T HA -0.219 4.132 4.350 0.001 0.000 0.269 182 T C 1.920 176.460 174.700 -0.266 0.000 1.047 182 T CA 1.705 63.493 62.100 -0.520 0.000 1.139 182 T CB -1.160 67.244 68.868 -0.774 0.000 0.855 182 T HN 1.079 nan 8.240 nan 0.000 0.471 183 A N 1.651 124.386 122.820 -0.142 0.000 2.019 183 A HA 0.087 4.408 4.320 0.001 0.000 0.219 183 A C 2.743 180.376 177.584 0.082 0.000 1.164 183 A CA 1.723 53.744 52.037 -0.027 0.000 0.644 183 A CB -1.063 17.925 19.000 -0.020 0.000 0.805 183 A HN 0.927 nan 8.150 nan 0.000 0.449 184 V N -2.035 117.937 119.914 0.095 0.000 2.490 184 V HA -0.212 3.909 4.120 0.001 0.000 0.250 184 V C 1.734 177.965 176.094 0.229 0.000 1.061 184 V CA 2.339 64.743 62.300 0.174 0.000 1.064 184 V CB -0.847 31.107 31.823 0.219 0.000 0.670 184 V HN 0.375 nan 8.190 nan 0.000 0.461 185 D N 0.497 121.009 120.400 0.188 0.000 2.144 185 D HA -0.045 4.596 4.640 0.001 0.000 0.200 185 D C 2.205 178.622 176.300 0.195 0.000 0.978 185 D CA 1.371 55.491 54.000 0.201 0.000 0.833 185 D CB -0.083 40.904 40.800 0.311 0.000 0.961 185 D HN 0.410 nan 8.370 nan 0.000 0.470 186 I N 0.306 120.990 120.570 0.190 0.000 2.252 186 I HA -0.203 3.968 4.170 0.001 0.000 0.245 186 I C 2.363 178.594 176.117 0.190 0.000 1.102 186 I CA 0.667 62.065 61.300 0.164 0.000 1.385 186 I CB -0.834 37.242 38.000 0.127 0.000 1.064 186 I HN 0.272 nan 8.210 nan 0.000 0.414 187 W N 2.276 123.625 121.300 0.082 0.000 2.358 187 W HA -0.205 4.456 4.660 0.001 0.000 0.303 187 W C 2.527 179.135 176.519 0.149 0.000 1.208 187 W CA 1.736 59.144 57.345 0.104 0.000 1.274 187 W CB -0.420 29.094 29.460 0.091 0.000 1.138 187 W HN 0.089 nan 8.180 nan 0.000 0.515 188 S N 1.350 117.323 115.700 0.454 0.000 2.359 188 S HA -0.223 4.248 4.470 0.001 0.000 0.224 188 S C 1.764 176.472 174.600 0.180 0.000 1.035 188 S CA 1.508 59.924 58.200 0.360 0.000 1.018 188 S CB -0.867 62.490 63.200 0.262 0.000 0.876 188 S HN 0.107 nan 8.310 nan 0.000 0.448 189 L N 1.819 123.107 121.223 0.109 0.000 2.042 189 L HA -0.024 4.316 4.340 0.001 0.000 0.210 189 L C 2.536 179.456 176.870 0.084 0.000 1.076 189 L CA 1.882 56.761 54.840 0.066 0.000 0.749 189 L CB -1.758 40.330 42.059 0.049 0.000 0.893 189 L HN 0.407 nan 8.230 nan 0.000 0.432 190 G N -2.014 106.802 108.800 0.027 0.000 2.432 190 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 190 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 190 G C 1.653 176.496 174.900 -0.094 0.000 1.135 190 G CA 0.943 46.038 45.100 -0.007 0.000 0.767 190 G HN 0.500 nan 8.290 nan 0.000 0.550 191 C N 0.137 119.370 119.300 -0.113 0.000 2.435 191 C HA 0.153 4.614 4.460 0.001 0.000 0.279 191 C C 2.728 177.765 174.990 0.079 0.000 1.321 191 C CA 0.132 59.106 59.018 -0.073 0.000 1.752 191 C CB -0.849 26.954 27.740 0.104 0.000 1.959 191 C HN 0.462 nan 8.230 nan 0.000 0.500 192 I N -0.170 120.505 120.570 0.175 0.000 2.406 192 I HA -0.121 4.050 4.170 0.001 0.000 0.249 192 I C 2.425 178.655 176.117 0.188 0.000 1.122 192 I CA 1.049 62.455 61.300 0.177 0.000 1.431 192 I CB -0.446 37.612 38.000 0.097 0.000 1.087 192 I HN 0.206 nan 8.210 nan 0.000 0.424 193 F N 2.296 122.240 119.950 -0.011 0.000 2.043 193 F HA -0.307 4.220 4.527 0.001 0.000 0.297 193 F C 2.517 178.262 175.800 -0.091 0.000 1.121 193 F CA 1.522 59.504 58.000 -0.030 0.000 1.199 193 F CB -0.993 37.967 39.000 -0.067 0.000 0.968 193 F HN 0.057 nan 8.300 nan 0.000 0.478 194 A N -0.161 122.494 122.820 -0.275 0.000 1.892 194 A HA -0.298 4.022 4.320 0.001 0.000 0.218 194 A C 2.278 179.711 177.584 -0.252 0.000 1.188 194 A CA 2.013 53.796 52.037 -0.423 0.000 0.631 194 A CB -1.199 17.509 19.000 -0.486 0.000 0.822 194 A HN 0.595 nan 8.150 nan 0.000 0.447 195 E N -0.804 119.319 120.200 -0.128 0.000 2.110 195 E HA -0.199 4.152 4.350 0.001 0.000 0.193 195 E C 2.063 178.651 176.600 -0.020 0.000 0.988 195 E CA 1.379 57.743 56.400 -0.060 0.000 0.804 195 E CB -0.206 29.532 29.700 0.064 0.000 0.745 195 E HN 0.664 nan 8.360 nan 0.000 0.458 196 M N -0.143 119.481 119.600 0.039 0.000 2.117 196 M HA -0.170 4.311 4.480 0.001 0.000 0.262 196 M C 2.260 178.560 176.300 0.001 0.000 1.065 196 M CA 1.082 56.423 55.300 0.069 0.000 1.114 196 M CB 0.021 32.735 32.600 0.189 0.000 1.361 196 M HN 0.112 nan 8.290 nan 0.000 0.408 197 V N -0.070 119.804 119.914 -0.067 0.000 2.323 197 V HA -0.200 3.920 4.120 0.001 0.000 0.244 197 V C 2.454 178.468 176.094 -0.133 0.000 1.041 197 V CA 2.290 64.518 62.300 -0.121 0.000 1.025 197 V CB -0.823 30.836 31.823 -0.274 0.000 0.656 197 V HN 0.622 nan 8.190 nan 0.000 0.451 198 T N -3.524 110.930 114.554 -0.167 0.000 3.065 198 T HA 0.107 4.457 4.350 0.001 0.000 0.252 198 T C 1.199 175.826 174.700 -0.121 0.000 1.099 198 T CA 0.409 62.414 62.100 -0.160 0.000 1.063 198 T CB 0.067 68.810 68.868 -0.209 0.000 0.948 198 T HN 0.476 nan 8.240 nan 0.000 0.506 199 R N -0.115 120.326 120.500 -0.098 0.000 3.653 199 R HA -0.145 4.196 4.340 0.001 0.000 0.485 199 R C -0.175 176.085 176.300 -0.066 0.000 0.840 199 R CA 1.453 57.508 56.100 -0.075 0.000 1.409 199 R CB -1.579 28.675 30.300 -0.076 0.000 2.089 199 R HN 0.723 nan 8.270 nan 0.000 0.482 200 R N -0.343 120.100 120.500 -0.096 0.000 2.771 200 R HA 0.782 5.122 4.340 0.001 0.000 0.274 200 R C -0.637 175.572 176.300 -0.151 0.000 0.987 200 R CA -0.344 55.699 56.100 -0.095 0.000 0.908 200 R CB 1.315 31.545 30.300 -0.117 0.000 1.213 200 R HN 0.077 nan 8.270 nan 0.000 0.468 201 A N 2.678 125.411 122.820 -0.144 0.000 2.584 201 A HA 0.006 4.327 4.320 0.001 0.000 0.239 201 A C 0.989 178.303 177.584 -0.450 0.000 1.043 201 A CA -0.300 51.574 52.037 -0.271 0.000 0.756 201 A CB -0.071 18.666 19.000 -0.438 0.000 0.963 201 A HN 0.897 nan 8.150 nan 0.000 0.511 202 L N 1.457 122.365 121.223 -0.526 0.000 2.017 202 L HA -0.031 4.309 4.340 0.001 0.000 0.208 202 L C 0.064 176.376 176.870 -0.930 0.000 1.073 202 L CA 1.437 55.788 54.840 -0.816 0.000 0.745 202 L CB -0.110 41.288 42.059 -1.102 0.000 0.894 202 L HN 0.749 nan 8.230 nan 0.000 0.432 203 F N 0.307 120.002 119.950 -0.425 0.000 2.531 203 F HA 0.342 4.869 4.527 0.001 0.000 0.333 203 F C -2.256 173.071 175.800 -0.788 0.000 1.292 203 F CA -3.035 54.700 58.000 -0.441 0.000 1.184 203 F CB 0.214 39.082 39.000 -0.219 0.000 1.426 203 F HN -0.051 nan 8.300 nan 0.000 0.559 204 P HA 0.300 nan 4.420 nan 0.000 0.258 204 P C 0.220 177.101 177.300 -0.699 0.000 1.647 204 P CA 0.225 62.273 63.100 -1.753 0.000 1.099 204 P CB 1.241 32.053 31.700 -1.480 0.000 1.604 205 G N 1.917 110.492 108.800 -0.374 0.000 2.473 205 G HA2 0.404 4.364 3.960 0.001 0.000 0.321 205 G HA3 0.404 4.364 3.960 0.001 0.000 0.321 205 G C -0.266 174.737 174.900 0.171 0.000 1.200 205 G CA -0.629 44.443 45.100 -0.045 0.000 0.963 205 G HN 0.130 nan 8.290 nan 0.000 0.483 206 D N -0.856 119.597 120.400 0.088 0.000 2.389 206 D HA 0.183 4.824 4.640 0.001 0.000 0.206 206 D C 1.107 177.441 176.300 0.056 0.000 1.055 206 D CA 0.502 54.564 54.000 0.104 0.000 0.856 206 D CB 0.728 41.573 40.800 0.075 0.000 0.957 206 D HN 0.463 nan 8.370 nan 0.000 0.509 207 S N -1.297 114.411 115.700 0.013 0.000 2.638 207 S HA 0.339 4.810 4.470 0.001 0.000 0.274 207 S C 0.511 175.083 174.600 -0.046 0.000 1.157 207 S CA -0.879 57.314 58.200 -0.012 0.000 0.826 207 S CB 2.143 65.319 63.200 -0.040 0.000 1.139 207 S HN -0.188 nan 8.310 nan 0.000 0.474 208 E N 0.071 120.243 120.200 -0.046 0.000 2.086 208 E HA -0.191 4.160 4.350 0.001 0.000 0.200 208 E C 1.680 178.171 176.600 -0.181 0.000 1.012 208 E CA 1.947 58.302 56.400 -0.074 0.000 0.812 208 E CB -0.294 29.380 29.700 -0.043 0.000 0.743 208 E HN 0.616 nan 8.360 nan 0.000 0.453 209 I N 0.527 120.956 120.570 -0.235 0.000 2.439 209 I HA -0.192 3.978 4.170 0.001 0.000 0.251 209 I C 1.695 177.415 176.117 -0.662 0.000 1.139 209 I CA 1.500 62.520 61.300 -0.467 0.000 1.438 209 I CB 0.007 37.749 38.000 -0.429 0.000 1.085 209 I HN 0.024 nan 8.210 nan 0.000 0.427 210 D N -0.594 119.580 120.400 -0.376 0.000 2.224 210 D HA -0.216 4.425 4.640 0.001 0.000 0.205 210 D C 2.090 178.263 176.300 -0.212 0.000 0.965 210 D CA 0.768 54.612 54.000 -0.261 0.000 0.852 210 D CB 0.007 40.737 40.800 -0.115 0.000 0.947 210 D HN 0.356 nan 8.370 nan 0.000 0.494 211 Q N 0.204 119.880 119.800 -0.207 0.000 2.020 211 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 211 Q C 2.196 178.013 176.000 -0.306 0.000 0.982 211 Q CA 1.250 56.943 55.803 -0.184 0.000 0.838 211 Q CB -0.624 28.054 28.738 -0.100 0.000 0.899 211 Q HN 0.375 nan 8.270 nan 0.000 0.423 212 L N -0.603 120.377 121.223 -0.404 0.000 2.043 212 L HA -0.206 4.135 4.340 0.001 0.000 0.212 212 L C 1.956 178.385 176.870 -0.736 0.000 1.075 212 L CA 1.233 55.683 54.840 -0.650 0.000 0.752 212 L CB -0.318 41.300 42.059 -0.735 0.000 0.891 212 L HN 0.305 nan 8.230 nan 0.000 0.432 213 F N -0.236 119.322 119.950 -0.654 0.000 2.335 213 F HA -0.025 4.503 4.527 0.002 0.000 0.296 213 F C 2.630 178.127 175.800 -0.504 0.000 1.091 213 F CA 0.692 58.374 58.000 -0.530 0.000 1.399 213 F CB -0.685 38.175 39.000 -0.233 0.000 1.067 213 F HN -0.024 nan 8.300 nan 0.000 0.520 214 R N 0.015 120.397 120.500 -0.198 0.000 2.120 214 R HA -0.110 4.231 4.340 0.001 0.000 0.234 214 R C 2.191 178.351 176.300 -0.234 0.000 1.123 214 R CA 1.240 57.225 56.100 -0.192 0.000 0.975 214 R CB -0.415 29.828 30.300 -0.094 0.000 0.866 214 R HN 0.260 nan 8.270 nan 0.000 0.446 215 I N -0.181 120.110 120.570 -0.465 0.000 2.202 215 I HA -0.238 3.932 4.170 0.001 0.000 0.242 215 I C 1.593 177.714 176.117 0.006 0.000 1.091 215 I CA 0.987 61.903 61.300 -0.640 0.000 1.368 215 I CB -0.144 37.512 38.000 -0.574 0.000 1.058 215 I HN 0.048 nan 8.210 nan 0.000 0.410 216 F N 1.252 121.164 119.950 -0.063 0.000 2.269 216 F HA -0.113 4.415 4.527 0.002 0.000 0.301 216 F C 2.564 178.295 175.800 -0.114 0.000 1.082 216 F CA 1.125 59.166 58.000 0.068 0.000 1.360 216 F CB -1.052 38.034 39.000 0.144 0.000 1.041 216 F HN 0.040 nan 8.300 nan 0.000 0.512 217 R N -0.930 119.399 120.500 -0.285 0.000 2.148 217 R HA -0.046 4.294 4.340 0.001 0.000 0.223 217 R C 1.913 178.125 176.300 -0.147 0.000 1.088 217 R CA 1.589 57.346 56.100 -0.570 0.000 0.985 217 R CB -0.478 29.391 30.300 -0.718 0.000 0.880 217 R HN 0.174 nan 8.270 nan 0.000 0.451 218 T N 0.541 115.106 114.554 0.019 0.000 3.010 218 T HA 0.131 4.482 4.350 0.001 0.000 0.252 218 T C 1.520 176.335 174.700 0.192 0.000 1.047 218 T CA 0.633 62.810 62.100 0.130 0.000 1.140 218 T CB 0.258 69.294 68.868 0.280 0.000 0.885 218 T HN 0.097 nan 8.240 nan 0.000 0.464 219 L N 0.485 121.845 121.223 0.228 0.000 2.693 219 L HA 0.429 4.770 4.340 0.001 0.000 0.235 219 L C 1.057 178.090 176.870 0.273 0.000 1.127 219 L CA -0.413 54.556 54.840 0.216 0.000 0.914 219 L CB -0.234 41.871 42.059 0.078 0.000 1.193 219 L HN 0.371 nan 8.230 nan 0.000 0.502 220 G N 0.677 109.646 108.800 0.282 0.000 2.728 220 G HA2 -0.210 3.750 3.960 0.001 0.000 0.686 220 G HA3 -0.210 3.750 3.960 0.001 0.000 0.686 220 G C -0.169 174.864 174.900 0.222 0.000 1.337 220 G CA -0.677 44.586 45.100 0.271 0.000 0.861 220 G HN -0.004 nan 8.290 nan 0.000 0.597 221 T N 4.918 119.503 114.554 0.052 0.000 2.902 221 T HA 0.429 4.780 4.350 0.001 0.000 0.301 221 T C -1.036 173.454 174.700 -0.351 0.000 1.012 221 T CA 0.409 62.269 62.100 -0.401 0.000 1.151 221 T CB 0.933 69.649 68.868 -0.255 0.000 0.946 221 T HN 0.669 nan 8.240 nan 0.000 0.542 222 P HA 0.394 nan 4.420 nan 0.000 0.274 222 P C -0.772 176.381 177.300 -0.246 0.000 1.256 222 P CA -0.383 62.459 63.100 -0.431 0.000 0.795 222 P CB 0.755 32.108 31.700 -0.577 0.000 1.038 223 D N -2.061 118.240 120.400 -0.164 0.000 3.057 223 D HA 0.138 4.779 4.640 0.001 0.000 0.328 223 D C 0.541 176.769 176.300 -0.121 0.000 1.317 223 D CA -0.521 53.383 54.000 -0.159 0.000 0.973 223 D CB -0.145 40.604 40.800 -0.084 0.000 1.424 223 D HN 0.146 nan 8.370 nan 0.000 0.569 224 E N -0.432 119.705 120.200 -0.105 0.000 2.482 224 E HA 0.032 4.382 4.350 0.001 0.000 0.196 224 E C 1.668 178.273 176.600 0.008 0.000 1.047 224 E CA 0.310 56.673 56.400 -0.063 0.000 0.869 224 E CB 0.274 29.928 29.700 -0.075 0.000 0.836 224 E HN 0.281 nan 8.360 nan 0.000 0.520 225 V N 0.606 120.529 119.914 0.015 0.000 2.283 225 V HA -0.164 3.957 4.120 0.001 0.000 0.239 225 V C 2.419 178.561 176.094 0.080 0.000 1.035 225 V CA 1.006 63.330 62.300 0.039 0.000 1.018 225 V CB -0.448 31.388 31.823 0.023 0.000 0.658 225 V HN 0.045 nan 8.190 nan 0.000 0.459 226 V N -1.599 118.365 119.914 0.082 0.000 2.688 226 V HA -0.180 3.940 4.120 0.001 0.000 0.256 226 V C 0.889 177.132 176.094 0.248 0.000 1.084 226 V CA 1.406 63.783 62.300 0.128 0.000 1.103 226 V CB -0.437 31.448 31.823 0.103 0.000 0.688 226 V HN 0.756 nan 8.190 nan 0.000 0.480 227 W N 0.942 122.235 121.300 -0.011 0.000 1.660 227 W HA 0.403 5.063 4.660 0.001 0.000 0.312 227 W C -3.192 173.295 176.519 -0.053 0.000 0.987 227 W CA -3.251 54.088 57.345 -0.010 0.000 1.268 227 W CB 0.289 29.714 29.460 -0.058 0.000 1.360 227 W HN 0.072 nan 8.180 nan 0.000 0.352 228 P HA 0.172 nan 4.420 nan 0.000 0.255 228 P C 0.960 178.270 177.300 0.017 0.000 1.161 228 P CA 2.900 66.055 63.100 0.091 0.000 0.768 228 P CB 0.233 31.998 31.700 0.109 0.000 0.746 229 G N 1.610 110.306 108.800 -0.173 0.000 2.229 229 G HA2 -0.274 3.687 3.960 0.001 0.000 0.189 229 G HA3 -0.274 3.687 3.960 0.001 0.000 0.189 229 G C 0.844 175.459 174.900 -0.475 0.000 1.000 229 G CA 0.056 45.016 45.100 -0.234 0.000 0.663 229 G HN 0.367 nan 8.290 nan 0.000 0.493 230 V N 0.764 120.197 119.914 -0.802 0.000 2.324 230 V HA -0.154 3.967 4.120 0.001 0.000 0.250 230 V C 3.028 178.577 176.094 -0.908 0.000 1.060 230 V CA 3.130 64.750 62.300 -1.134 0.000 1.042 230 V CB -1.911 29.130 31.823 -1.304 0.000 0.650 230 V HN 0.902 nan 8.190 nan 0.000 0.450 231 T N -0.249 113.816 114.554 -0.815 0.000 3.007 231 T HA -0.099 4.252 4.350 0.001 0.000 0.270 231 T C 1.624 176.215 174.700 -0.183 0.000 1.107 231 T CA 1.340 63.056 62.100 -0.641 0.000 1.118 231 T CB -0.512 68.165 68.868 -0.319 0.000 0.889 231 T HN 0.743 nan 8.240 nan 0.000 0.506 232 S N 0.044 115.616 115.700 -0.213 0.000 2.540 232 S HA 0.385 4.855 4.470 0.001 0.000 0.218 232 S C 0.581 175.121 174.600 -0.100 0.000 0.977 232 S CA -0.729 57.404 58.200 -0.111 0.000 0.918 232 S CB -0.606 62.534 63.200 -0.100 0.000 0.806 232 S HN 0.428 nan 8.310 nan 0.000 0.496 233 M N 2.317 121.832 119.600 -0.143 0.000 2.228 233 M HA 0.232 4.712 4.480 0.001 0.000 0.351 233 M C -1.622 174.672 176.300 -0.011 0.000 1.233 233 M CA -1.877 53.366 55.300 -0.094 0.000 1.129 233 M CB 0.369 32.874 32.600 -0.158 0.000 1.604 233 M HN -0.050 nan 8.290 nan 0.000 0.457 234 P HA -0.214 nan 4.420 nan 0.000 0.218 234 P C 0.192 177.500 177.300 0.013 0.000 1.152 234 P CA 1.523 64.615 63.100 -0.013 0.000 0.857 234 P CB 0.133 31.815 31.700 -0.030 0.000 0.787 235 D N -3.870 116.562 120.400 0.054 0.000 2.395 235 D HA 0.043 4.683 4.640 0.001 0.000 0.213 235 D C 0.219 176.624 176.300 0.175 0.000 1.110 235 D CA -0.256 53.798 54.000 0.090 0.000 0.835 235 D CB -0.331 40.526 40.800 0.094 0.000 0.965 235 D HN 0.233 nan 8.370 nan 0.000 0.505 236 Y N 1.894 122.209 120.300 0.024 0.000 2.425 236 Y HA 0.165 4.716 4.550 0.001 0.000 0.331 236 Y C 0.025 175.723 175.900 -0.337 0.000 1.157 236 Y CA 0.198 58.282 58.100 -0.027 0.000 1.372 236 Y CB 0.504 38.929 38.460 -0.058 0.000 1.253 236 Y HN -0.395 nan 8.280 nan 0.000 0.536 237 K N 7.367 126.741 120.400 -1.709 0.000 2.507 237 K HA 0.252 4.573 4.320 0.001 0.000 0.251 237 K C -2.302 173.464 176.600 -1.391 0.000 0.943 237 K CA -1.887 53.618 56.287 -1.303 0.000 0.794 237 K CB 2.133 33.989 32.500 -1.073 0.000 1.188 237 K HN 0.352 nan 8.250 nan 0.000 0.428 238 P HA -0.179 nan 4.420 nan 0.000 0.223 238 P C 0.810 177.910 177.300 -0.333 0.000 1.144 238 P CA 1.051 63.893 63.100 -0.431 0.000 0.783 238 P CB 0.226 31.791 31.700 -0.226 0.000 0.771 239 S N -2.410 113.070 115.700 -0.366 0.000 2.603 239 S HA 0.029 4.499 4.470 0.001 0.000 0.220 239 S C 0.567 175.129 174.600 -0.062 0.000 0.967 239 S CA -0.333 57.754 58.200 -0.188 0.000 0.920 239 S CB -1.051 62.067 63.200 -0.136 0.000 0.773 239 S HN -0.167 nan 8.310 nan 0.000 0.529 240 F N 4.245 124.112 119.950 -0.138 0.000 2.578 240 F HA 0.338 4.865 4.527 0.001 0.000 0.376 240 F C -1.862 173.791 175.800 -0.246 0.000 1.085 240 F CA -2.898 55.052 58.000 -0.085 0.000 1.260 240 F CB -0.401 38.616 39.000 0.028 0.000 1.095 240 F HN 0.115 nan 8.300 nan 0.000 0.573 241 P HA 0.026 nan 4.420 nan 0.000 0.268 241 P C -0.744 176.177 177.300 -0.632 0.000 1.205 241 P CA -0.281 62.431 63.100 -0.647 0.000 0.771 241 P CB 0.566 31.502 31.700 -1.273 0.000 0.858 242 K N 2.907 123.000 120.400 -0.511 0.000 2.267 242 K HA 0.263 4.583 4.320 0.001 0.000 0.282 242 K C -0.362 176.030 176.600 -0.347 0.000 1.078 242 K CA 0.008 56.117 56.287 -0.297 0.000 0.903 242 K CB 0.257 32.649 32.500 -0.181 0.000 1.111 242 K HN 0.440 nan 8.250 nan 0.000 0.475 243 W N 1.245 122.517 121.300 -0.048 0.000 2.594 243 W HA 0.665 5.326 4.660 0.001 0.000 0.365 243 W C -0.066 176.453 176.519 -0.000 0.000 1.196 243 W CA -1.145 56.192 57.345 -0.012 0.000 1.258 243 W CB 1.464 30.936 29.460 0.020 0.000 1.405 243 W HN 0.409 nan 8.180 nan 0.000 0.640 244 A N 1.204 124.206 122.820 0.305 0.000 2.340 244 A HA 0.583 4.903 4.320 0.001 0.000 0.331 244 A C -0.288 177.393 177.584 0.162 0.000 1.140 244 A CA -0.901 51.240 52.037 0.173 0.000 0.801 244 A CB 0.948 20.020 19.000 0.119 0.000 1.234 244 A HN 0.612 nan 8.150 nan 0.000 0.469 245 R N 1.864 122.437 120.500 0.122 0.000 2.483 245 R HA 0.036 4.377 4.340 0.001 0.000 0.329 245 R C -0.033 176.321 176.300 0.090 0.000 0.961 245 R CA 0.385 56.547 56.100 0.104 0.000 1.041 245 R CB -0.117 30.216 30.300 0.055 0.000 0.930 245 R HN 0.776 nan 8.270 nan 0.000 0.413 246 Q N 2.496 122.360 119.800 0.107 0.000 2.421 246 Q HA -0.056 4.285 4.340 0.001 0.000 0.255 246 Q C -0.435 175.639 176.000 0.122 0.000 1.013 246 Q CA 0.191 56.052 55.803 0.097 0.000 0.895 246 Q CB 0.666 29.456 28.738 0.087 0.000 1.271 246 Q HN 0.579 nan 8.270 nan 0.000 0.460 247 D N 0.206 120.663 120.400 0.095 0.000 2.389 247 D HA -0.024 4.617 4.640 0.001 0.000 0.247 247 D C 0.010 176.429 176.300 0.198 0.000 1.128 247 D CA 0.050 54.113 54.000 0.105 0.000 0.884 247 D CB 0.420 41.254 40.800 0.056 0.000 1.194 247 D HN 0.322 nan 8.370 nan 0.000 0.441 248 F N 1.449 121.364 119.950 -0.057 0.000 2.604 248 F HA -0.069 4.459 4.527 0.001 0.000 0.298 248 F C 2.509 178.252 175.800 -0.096 0.000 1.131 248 F CA 0.738 58.685 58.000 -0.089 0.000 1.457 248 F CB -0.577 38.364 39.000 -0.099 0.000 1.095 248 F HN 0.431 nan 8.300 nan 0.000 0.574 249 S N -0.797 114.956 115.700 0.089 0.000 2.489 249 S HA -0.083 4.388 4.470 0.001 0.000 0.228 249 S C 1.710 176.288 174.600 -0.036 0.000 0.995 249 S CA 0.528 58.732 58.200 0.007 0.000 0.934 249 S CB -0.233 62.978 63.200 0.018 0.000 0.771 249 S HN 0.403 nan 8.310 nan 0.000 0.522 250 K N 0.649 121.030 120.400 -0.032 0.000 2.276 250 K HA 0.224 4.544 4.320 0.001 0.000 0.198 250 K C 1.949 178.481 176.600 -0.114 0.000 1.052 250 K CA 0.751 57.003 56.287 -0.059 0.000 0.984 250 K CB -0.290 32.192 32.500 -0.031 0.000 0.836 250 K HN 0.240 nan 8.250 nan 0.000 0.490 251 V N 2.103 121.927 119.914 -0.151 0.000 2.287 251 V HA -0.140 3.981 4.120 0.001 0.000 0.248 251 V C 1.513 177.400 176.094 -0.345 0.000 1.053 251 V CA 1.529 63.665 62.300 -0.274 0.000 1.027 251 V CB -0.324 31.252 31.823 -0.413 0.000 0.646 251 V HN 0.275 nan 8.190 nan 0.000 0.447 252 V N -3.869 115.831 119.914 -0.357 0.000 2.464 252 V HA 0.444 4.565 4.120 0.001 0.000 0.255 252 V C -1.756 174.203 176.094 -0.225 0.000 0.946 252 V CA -1.465 60.629 62.300 -0.343 0.000 0.988 252 V CB 0.661 32.188 31.823 -0.494 0.000 1.210 252 V HN 0.184 nan 8.190 nan 0.000 0.523 253 P HA -0.104 nan 4.420 nan 0.000 0.217 253 P C -1.323 175.926 177.300 -0.085 0.000 1.162 253 P CA 2.468 65.507 63.100 -0.101 0.000 0.901 253 P CB -1.074 30.575 31.700 -0.086 0.000 0.793 254 P HA -0.013 nan 4.420 nan 0.000 0.226 254 P C 0.378 177.658 177.300 -0.033 0.000 1.153 254 P CA 0.454 63.522 63.100 -0.054 0.000 0.777 254 P CB -0.138 31.527 31.700 -0.058 0.000 0.794 255 L N 1.088 122.270 121.223 -0.068 0.000 2.397 255 L HA 0.121 4.462 4.340 0.001 0.000 0.271 255 L C 0.789 177.669 176.870 0.015 0.000 1.148 255 L CA -0.357 54.464 54.840 -0.033 0.000 0.825 255 L CB -0.050 41.912 42.059 -0.163 0.000 1.117 255 L HN -0.006 nan 8.230 nan 0.000 0.456 256 D N 0.912 121.368 120.400 0.093 0.000 2.376 256 D HA 0.112 4.753 4.640 0.001 0.000 0.268 256 D C 0.459 176.811 176.300 0.088 0.000 1.252 256 D CA -0.061 53.995 54.000 0.095 0.000 1.041 256 D CB 0.557 41.434 40.800 0.129 0.000 1.109 256 D HN 0.549 nan 8.370 nan 0.000 0.552 257 E N -0.963 119.291 120.200 0.091 0.000 2.170 257 E HA -0.037 4.314 4.350 0.001 0.000 0.191 257 E C 1.296 177.962 176.600 0.110 0.000 0.981 257 E CA 0.616 57.063 56.400 0.078 0.000 0.830 257 E CB -0.110 29.626 29.700 0.060 0.000 0.775 257 E HN 0.365 nan 8.360 nan 0.000 0.470 258 D N 0.458 120.961 120.400 0.172 0.000 2.117 258 D HA -0.107 4.534 4.640 0.001 0.000 0.197 258 D C 2.031 178.440 176.300 0.182 0.000 0.987 258 D CA 1.540 55.711 54.000 0.285 0.000 0.829 258 D CB -0.438 40.572 40.800 0.351 0.000 0.961 258 D HN 0.320 nan 8.370 nan 0.000 0.460 259 G N 0.657 109.470 108.800 0.021 0.000 2.402 259 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 259 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 259 G C 1.716 176.458 174.900 -0.263 0.000 1.162 259 G CA 0.174 44.942 45.100 -0.553 0.000 0.777 259 G HN 0.210 nan 8.290 nan 0.000 0.539 260 R N 0.321 120.772 120.500 -0.083 0.000 2.120 260 R HA -0.019 4.322 4.340 0.001 0.000 0.234 260 R C 2.829 179.183 176.300 0.089 0.000 1.123 260 R CA 1.148 57.283 56.100 0.059 0.000 0.975 260 R CB -0.350 30.022 30.300 0.120 0.000 0.866 260 R HN 0.405 nan 8.270 nan 0.000 0.446 261 S N 1.185 116.909 115.700 0.039 0.000 2.343 261 S HA -0.129 4.342 4.470 0.001 0.000 0.219 261 S C 1.899 176.477 174.600 -0.035 0.000 1.033 261 S CA 1.116 59.351 58.200 0.058 0.000 1.014 261 S CB -0.160 63.164 63.200 0.207 0.000 0.915 261 S HN 0.243 nan 8.310 nan 0.000 0.435 262 L N 1.469 122.531 121.223 -0.268 0.000 2.046 262 L HA 0.077 4.418 4.340 0.001 0.000 0.208 262 L C 2.155 178.953 176.870 -0.120 0.000 1.077 262 L CA 1.694 56.256 54.840 -0.464 0.000 0.747 262 L CB -0.883 40.672 42.059 -0.841 0.000 0.896 262 L HN 0.457 nan 8.230 nan 0.000 0.432 263 L N -0.676 120.543 121.223 -0.006 0.000 2.046 263 L HA -0.180 4.161 4.340 0.001 0.000 0.208 263 L C 2.748 179.713 176.870 0.159 0.000 1.077 263 L CA 2.137 57.031 54.840 0.091 0.000 0.747 263 L CB -0.954 41.065 42.059 -0.065 0.000 0.896 263 L HN 0.560 nan 8.230 nan 0.000 0.432 264 S N -1.274 114.535 115.700 0.183 0.000 2.382 264 S HA -0.253 4.218 4.470 0.001 0.000 0.228 264 S C 1.927 176.541 174.600 0.022 0.000 1.027 264 S CA 1.499 59.689 58.200 -0.017 0.000 0.991 264 S CB -0.386 62.637 63.200 -0.294 0.000 0.823 264 S HN 0.714 nan 8.310 nan 0.000 0.469 265 Q N -0.307 119.522 119.800 0.048 0.000 2.297 265 Q HA 0.145 4.486 4.340 0.001 0.000 0.204 265 Q C 2.152 178.196 176.000 0.072 0.000 0.962 265 Q CA 1.206 57.059 55.803 0.084 0.000 0.879 265 Q CB -0.144 28.624 28.738 0.050 0.000 0.947 265 Q HN 0.642 nan 8.270 nan 0.000 0.462 266 M N -0.298 119.326 119.600 0.041 0.000 2.334 266 M HA -0.020 4.460 4.480 0.001 0.000 0.266 266 M C 1.100 177.399 176.300 -0.001 0.000 1.082 266 M CA 0.994 56.313 55.300 0.031 0.000 1.141 266 M CB 0.368 32.978 32.600 0.016 0.000 1.380 266 M HN 0.122 nan 8.290 nan 0.000 0.440 267 L N -0.994 120.183 121.223 -0.077 0.000 2.791 267 L HA 0.172 4.513 4.340 0.001 0.000 0.239 267 L C 0.527 177.407 176.870 0.017 0.000 1.203 267 L CA -0.422 54.287 54.840 -0.218 0.000 1.002 267 L CB -0.688 41.138 42.059 -0.387 0.000 1.295 267 L HN 0.211 nan 8.230 nan 0.000 0.504 268 H N -0.046 119.020 119.070 -0.007 0.000 3.094 268 H HA -0.103 4.453 4.556 0.001 0.000 0.320 268 H C 0.575 175.911 175.328 0.013 0.000 1.000 268 H CA 0.986 57.029 56.048 -0.009 0.000 1.413 268 H CB 0.795 30.551 29.762 -0.010 0.000 1.405 268 H HN 0.120 nan 8.280 nan 0.000 0.586 269 Y N 1.640 121.932 120.300 -0.013 0.000 2.114 269 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 269 Y C 1.444 176.823 175.900 -0.868 0.000 1.143 269 Y CA 1.655 59.562 58.100 -0.322 0.000 1.135 269 Y CB -0.119 38.211 38.460 -0.217 0.000 0.980 269 Y HN 0.604 nan 8.280 nan 0.000 0.499 270 D N 1.273 121.410 120.400 -0.438 0.000 2.339 270 D HA 0.023 4.663 4.640 0.001 0.000 0.256 270 D C -1.839 174.275 176.300 -0.310 0.000 1.214 270 D CA -2.261 51.312 54.000 -0.712 0.000 0.877 270 D CB 1.063 41.750 40.800 -0.188 0.000 1.111 270 D HN 0.010 nan 8.370 nan 0.000 0.478 271 P HA -0.159 nan 4.420 nan 0.000 0.218 271 P C 0.745 178.004 177.300 -0.069 0.000 1.148 271 P CA 0.843 63.872 63.100 -0.117 0.000 0.822 271 P CB 0.253 31.919 31.700 -0.057 0.000 0.784 272 N N -0.341 118.330 118.700 -0.048 0.000 2.453 272 N HA -0.104 4.637 4.740 0.001 0.000 0.183 272 N C 1.262 176.728 175.510 -0.074 0.000 1.041 272 N CA 0.964 53.993 53.050 -0.035 0.000 0.900 272 N CB -0.074 38.417 38.487 0.007 0.000 0.961 272 N HN 0.173 nan 8.380 nan 0.000 0.443 273 K N 0.315 120.632 120.400 -0.138 0.000 2.380 273 K HA 0.146 4.466 4.320 0.001 0.000 0.198 273 K C 0.570 176.973 176.600 -0.328 0.000 1.070 273 K CA -0.179 55.948 56.287 -0.267 0.000 1.040 273 K CB 0.607 32.846 32.500 -0.436 0.000 0.903 273 K HN 0.087 nan 8.250 nan 0.000 0.549 274 R N 1.372 121.761 120.500 -0.186 0.000 2.590 274 R HA 0.141 4.482 4.340 0.001 0.000 0.274 274 R C 0.038 176.308 176.300 -0.051 0.000 1.061 274 R CA -0.072 55.982 56.100 -0.077 0.000 1.081 274 R CB 0.258 30.572 30.300 0.024 0.000 0.984 274 R HN 0.063 nan 8.270 nan 0.000 0.448 275 I N 2.921 123.483 120.570 -0.014 0.000 2.696 275 I HA -0.032 4.139 4.170 0.001 0.000 0.284 275 I C 0.320 176.454 176.117 0.030 0.000 1.129 275 I CA 0.355 61.663 61.300 0.013 0.000 1.410 275 I CB 0.925 38.950 38.000 0.042 0.000 1.399 275 I HN 0.786 nan 8.210 nan 0.000 0.579 276 S N 5.594 121.315 115.700 0.035 0.000 2.652 276 S HA 0.457 4.928 4.470 0.001 0.000 0.270 276 S C 0.987 175.638 174.600 0.086 0.000 1.243 276 S CA -0.170 58.054 58.200 0.040 0.000 0.999 276 S CB 1.699 64.919 63.200 0.033 0.000 0.973 276 S HN 0.797 nan 8.310 nan 0.000 0.544 277 A N 1.230 124.121 122.820 0.118 0.000 1.933 277 A HA -0.061 4.260 4.320 0.001 0.000 0.218 277 A C 2.186 179.836 177.584 0.109 0.000 1.175 277 A CA 1.663 53.779 52.037 0.132 0.000 0.628 277 A CB -0.822 18.291 19.000 0.189 0.000 0.814 277 A HN 0.907 nan 8.150 nan 0.000 0.444 278 K N -0.647 119.818 120.400 0.108 0.000 2.062 278 K HA 0.027 4.348 4.320 0.001 0.000 0.205 278 K C 2.231 178.898 176.600 0.113 0.000 1.051 278 K CA 0.956 57.301 56.287 0.097 0.000 0.941 278 K CB -0.241 32.313 32.500 0.090 0.000 0.719 278 K HN 0.405 nan 8.250 nan 0.000 0.440 279 A N 0.885 123.773 122.820 0.113 0.000 1.930 279 A HA -0.068 4.253 4.320 0.001 0.000 0.217 279 A C 2.232 179.932 177.584 0.194 0.000 1.175 279 A CA 1.714 53.830 52.037 0.131 0.000 0.627 279 A CB -0.621 18.441 19.000 0.103 0.000 0.815 279 A HN 0.387 nan 8.150 nan 0.000 0.443 280 A N -0.583 122.358 122.820 0.201 0.000 2.067 280 A HA 0.070 4.390 4.320 0.001 0.000 0.219 280 A C 2.001 179.861 177.584 0.459 0.000 1.158 280 A CA 1.171 53.380 52.037 0.287 0.000 0.661 280 A CB -0.453 18.680 19.000 0.221 0.000 0.801 280 A HN 0.468 nan 8.150 nan 0.000 0.452 281 L N -1.324 120.087 121.223 0.314 0.000 2.395 281 L HA -0.025 4.316 4.340 0.001 0.000 0.218 281 L C 2.630 179.746 176.870 0.410 0.000 1.130 281 L CA 0.682 55.712 54.840 0.316 0.000 0.826 281 L CB -0.199 41.922 42.059 0.103 0.000 0.941 281 L HN 0.437 nan 8.230 nan 0.000 0.451 282 A N -2.080 120.935 122.820 0.325 0.000 2.218 282 A HA -0.068 4.253 4.320 0.001 0.000 0.209 282 A C 1.023 178.767 177.584 0.267 0.000 1.168 282 A CA -0.061 52.133 52.037 0.261 0.000 0.804 282 A CB -0.495 18.608 19.000 0.172 0.000 0.834 282 A HN 0.305 nan 8.150 nan 0.000 0.482 283 H N 0.694 119.922 119.070 0.264 0.000 2.897 283 H HA 0.065 4.622 4.556 0.001 0.000 0.347 283 H C -1.726 173.681 175.328 0.131 0.000 1.068 283 H CA -0.963 55.190 56.048 0.173 0.000 1.426 283 H CB 1.061 30.913 29.762 0.149 0.000 1.410 283 H HN 0.012 nan 8.280 nan 0.000 0.597 284 P HA -0.169 nan 4.420 nan 0.000 0.222 284 P C 1.238 178.557 177.300 0.031 0.000 1.142 284 P CA 0.861 63.880 63.100 -0.135 0.000 0.788 284 P CB -0.232 31.326 31.700 -0.237 0.000 0.767 285 F N -0.951 119.036 119.950 0.062 0.000 2.365 285 F HA -0.059 4.468 4.527 0.001 0.000 0.300 285 F C 1.219 176.808 175.800 -0.351 0.000 1.090 285 F CA 1.099 58.999 58.000 -0.167 0.000 1.408 285 F CB -0.340 38.461 39.000 -0.331 0.000 1.060 285 F HN -0.197 nan 8.300 nan 0.000 0.534 286 F N -0.154 119.810 119.950 0.024 0.000 2.660 286 F HA 0.177 4.705 4.527 0.001 0.000 0.302 286 F C 2.009 177.648 175.800 -0.268 0.000 1.103 286 F CA -0.115 57.755 58.000 -0.217 0.000 1.340 286 F CB -0.930 37.989 39.000 -0.135 0.000 1.048 286 F HN -0.055 nan 8.300 nan 0.000 0.551 287 Q N 0.962 120.721 119.800 -0.067 0.000 2.096 287 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 287 Q C 1.335 177.268 176.000 -0.110 0.000 0.982 287 Q CA 1.945 57.708 55.803 -0.066 0.000 0.850 287 Q CB -0.074 28.631 28.738 -0.054 0.000 0.901 287 Q HN 0.444 nan 8.270 nan 0.000 0.422 288 D N -0.874 119.435 120.400 -0.152 0.000 2.525 288 D HA 0.023 4.664 4.640 0.001 0.000 0.229 288 D C -0.269 175.925 176.300 -0.177 0.000 1.202 288 D CA -0.182 53.731 54.000 -0.144 0.000 0.828 288 D CB 0.027 40.746 40.800 -0.134 0.000 1.008 288 D HN 0.029 nan 8.370 nan 0.000 0.493 289 V N 1.903 121.685 119.914 -0.221 0.000 2.585 289 V HA 0.189 4.310 4.120 0.001 0.000 0.296 289 V C 0.592 176.576 176.094 -0.183 0.000 1.035 289 V CA 0.635 62.787 62.300 -0.247 0.000 1.084 289 V CB 0.869 32.397 31.823 -0.492 0.000 0.953 289 V HN 0.558 nan 8.190 nan 0.000 0.483 290 T N 3.376 117.858 114.554 -0.119 0.000 2.678 290 T HA 0.512 4.863 4.350 0.001 0.000 0.260 290 T C -0.254 174.428 174.700 -0.029 0.000 0.932 290 T CA -0.763 61.296 62.100 -0.069 0.000 1.043 290 T CB 1.430 70.265 68.868 -0.056 0.000 1.413 290 T HN 0.537 nan 8.240 nan 0.000 0.568 291 K N 2.084 122.478 120.400 -0.011 0.000 3.029 291 K HA 0.352 4.673 4.320 0.001 0.000 0.169 291 K C -2.599 173.999 176.600 -0.003 0.000 1.090 291 K CA -1.645 54.650 56.287 0.014 0.000 0.883 291 K CB 0.522 33.041 32.500 0.033 0.000 1.080 291 K HN 0.470 nan 8.250 nan 0.000 0.613 292 P HA 0.034 nan 4.420 nan 0.000 0.272 292 P C -0.346 176.937 177.300 -0.028 0.000 1.230 292 P CA -0.540 62.542 63.100 -0.030 0.000 0.788 292 P CB 1.026 32.701 31.700 -0.043 0.000 0.949 293 V N -0.635 119.268 119.914 -0.018 0.000 2.630 293 V HA 0.652 4.773 4.120 0.001 0.000 0.305 293 V C -2.412 173.681 176.094 -0.001 0.000 1.046 293 V CA -2.200 60.090 62.300 -0.016 0.000 0.934 293 V CB 0.923 32.732 31.823 -0.022 0.000 1.003 293 V HN 0.464 nan 8.190 nan 0.000 0.451 294 P HA 0.252 nan 4.420 nan 0.000 0.276 294 P C -1.167 176.214 177.300 0.134 0.000 1.244 294 P CA -0.012 63.118 63.100 0.051 0.000 0.801 294 P CB 0.405 31.938 31.700 -0.277 0.000 1.006 295 H N 2.206 121.374 119.070 0.163 0.000 2.690 295 H HA 0.406 4.963 4.556 0.001 0.000 0.289 295 H C -0.847 174.599 175.328 0.196 0.000 1.089 295 H CA -0.440 55.688 56.048 0.133 0.000 1.299 295 H CB -0.200 29.631 29.762 0.114 0.000 1.405 295 H HN 0.156 nan 8.280 nan 0.000 0.463 296 L N 0.000 121.480 121.223 0.429 0.000 2.949 296 L HA 0.000 4.341 4.340 0.001 0.000 0.249 296 L CA 0.000 54.984 54.840 0.241 0.000 0.813 296 L CB 0.000 42.084 42.059 0.041 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502