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 2aqw_1_A DATA FIRST_RESID 2 DATA SEQUENCE HFKTKLKNRR SEVNTCLCIG LDPDEDDIKN FXKNEEQNGY KNIKNNXNSN DATA SEQUENCE NNGIENIIKI GKEILLTDGE NIQNLSEEDK FFYFFNHFCF YIINNTKEYA DATA SEQUENCE LVYKXNFAFY IPYGSVGINA LKNVFDYLNS XNIPTXLDXK INDIGNTVKN DATA SEQUENCE YRKFIFEYLK SDSCTINVYX GTNXLKDICF DYEKNKYYSA YVLIKTTNKD DATA SEQUENCE SFIFQNELSI NDKQAYIVXA DETQKXATEL KIEQNNEFIG FVVGSNAFEE DATA SEQUENCE XKIIRNKFPD SYILSPGIGA QNGDLYKTLK NGYNKDYEKL LINVGRAITK DATA SEQUENCE SPDPKKSSES YYNQIIQIFK D 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.447 175.328 0.198 0.000 0.993 2 H CA 0.000 56.113 56.048 0.108 0.000 1.023 2 H CB 0.000 29.798 29.762 0.060 0.000 1.292 3 F N 3.012 123.041 119.950 0.132 0.000 2.126 3 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 3 F C 2.102 178.000 175.800 0.163 0.000 1.096 3 F CA 1.660 59.728 58.000 0.114 0.000 1.255 3 F CB -0.085 38.922 39.000 0.013 0.000 0.997 3 F HN 0.457 nan 8.300 nan 0.000 0.479 4 K N -0.745 119.747 120.400 0.154 0.000 2.044 4 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 4 K C 2.062 178.702 176.600 0.068 0.000 1.049 4 K CA 2.380 58.709 56.287 0.069 0.000 0.927 4 K CB -0.599 31.958 32.500 0.095 0.000 0.713 4 K HN 0.460 nan 8.250 nan 0.000 0.443 5 T N -1.153 113.467 114.554 0.109 0.000 2.985 5 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 5 T C 1.826 176.569 174.700 0.071 0.000 1.076 5 T CA 0.969 63.118 62.100 0.082 0.000 1.135 5 T CB 0.054 68.974 68.868 0.087 0.000 0.890 5 T HN 0.151 nan 8.240 nan 0.000 0.480 6 K N 0.552 121.019 120.400 0.111 0.000 2.148 6 K HA 0.113 4.432 4.320 -0.001 0.000 0.204 6 K C 2.233 178.874 176.600 0.069 0.000 1.050 6 K CA 0.752 57.115 56.287 0.126 0.000 0.942 6 K CB -0.253 32.400 32.500 0.255 0.000 0.724 6 K HN 0.381 nan 8.250 nan 0.000 0.446 7 L N 0.679 121.880 121.223 -0.036 0.000 2.044 7 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 7 L C 2.334 179.202 176.870 -0.004 0.000 1.075 7 L CA 1.295 56.093 54.840 -0.070 0.000 0.747 7 L CB -0.299 41.634 42.059 -0.209 0.000 0.903 7 L HN 0.112 nan 8.230 nan 0.000 0.435 8 K N -0.047 120.353 120.400 0.000 0.000 2.020 8 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 8 K C 1.917 178.519 176.600 0.004 0.000 1.050 8 K CA 1.788 58.073 56.287 -0.004 0.000 0.929 8 K CB -0.245 32.255 32.500 -0.001 0.000 0.714 8 K HN 0.232 nan 8.250 nan 0.000 0.443 9 N N 0.686 119.396 118.700 0.017 0.000 2.006 9 N HA -0.184 4.555 4.740 -0.001 0.000 0.196 9 N C 1.714 177.241 175.510 0.028 0.000 1.057 9 N CA 1.269 54.331 53.050 0.020 0.000 0.853 9 N CB -0.502 38.001 38.487 0.027 0.000 1.051 9 N HN 0.040 nan 8.380 nan 0.000 0.423 10 R N 1.413 121.938 120.500 0.042 0.000 2.196 10 R HA -0.141 4.198 4.340 -0.001 0.000 0.259 10 R C 2.072 178.403 176.300 0.052 0.000 1.154 10 R CA 1.534 57.664 56.100 0.050 0.000 0.976 10 R CB -0.354 29.989 30.300 0.073 0.000 0.888 10 R HN 0.157 nan 8.270 nan 0.000 0.453 11 R N -0.153 120.379 120.500 0.053 0.000 2.115 11 R HA -0.009 4.330 4.340 -0.001 0.000 0.230 11 R C 1.725 178.064 176.300 0.065 0.000 1.111 11 R CA 1.814 57.959 56.100 0.074 0.000 0.976 11 R CB -0.256 30.081 30.300 0.061 0.000 0.870 11 R HN 0.334 nan 8.270 nan 0.000 0.445 12 S N 0.512 116.231 115.700 0.031 0.000 2.515 12 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 12 S C 1.486 176.105 174.600 0.031 0.000 0.987 12 S CA 0.792 59.006 58.200 0.023 0.000 0.936 12 S CB 0.079 63.281 63.200 0.003 0.000 0.766 12 S HN 0.343 nan 8.310 nan 0.000 0.528 13 E N 0.919 121.138 120.200 0.033 0.000 2.122 13 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 13 E C 1.766 178.383 176.600 0.028 0.000 0.977 13 E CA 0.959 57.371 56.400 0.021 0.000 0.820 13 E CB 0.259 29.966 29.700 0.012 0.000 0.770 13 E HN 0.441 nan 8.360 nan 0.000 0.462 14 V N -2.534 117.417 119.914 0.061 0.000 3.556 14 V HA 0.265 4.385 4.120 -0.001 0.000 0.287 14 V C 0.311 176.542 176.094 0.228 0.000 1.422 14 V CA 0.099 62.448 62.300 0.082 0.000 1.038 14 V CB -0.531 31.328 31.823 0.060 0.000 0.850 14 V HN 0.151 nan 8.190 nan 0.000 0.437 15 N N 1.514 120.348 118.700 0.224 0.000 2.759 15 N HA -0.194 4.545 4.740 -0.001 0.000 0.277 15 N C -0.130 175.632 175.510 0.419 0.000 0.982 15 N CA 1.489 54.720 53.050 0.301 0.000 0.833 15 N CB -1.017 37.625 38.487 0.259 0.000 0.927 15 N HN 0.929 nan 8.380 nan 0.000 0.573 16 T N -1.293 113.488 114.554 0.377 0.000 2.787 16 T HA 0.431 4.781 4.350 -0.001 0.000 0.297 16 T C 0.569 175.417 174.700 0.245 0.000 1.221 16 T CA -0.316 61.982 62.100 0.331 0.000 1.006 16 T CB 0.589 69.730 68.868 0.455 0.000 1.328 16 T HN 0.201 nan 8.240 nan 0.000 0.509 17 C N 1.445 120.839 119.300 0.157 0.000 2.926 17 C HA 0.462 4.921 4.460 -0.001 0.000 0.272 17 C C 0.668 175.695 174.990 0.062 0.000 1.249 17 C CA -0.488 58.593 59.018 0.105 0.000 1.691 17 C CB -1.155 26.610 27.740 0.042 0.000 1.983 17 C HN 0.685 nan 8.230 nan 0.000 0.615 18 L N 1.836 123.103 121.223 0.074 0.000 2.597 18 L HA 0.168 4.507 4.340 -0.001 0.000 0.271 18 L C 0.097 176.941 176.870 -0.044 0.000 1.157 18 L CA 0.339 55.190 54.840 0.019 0.000 0.928 18 L CB -0.266 41.833 42.059 0.067 0.000 1.216 18 L HN 0.400 nan 8.230 nan 0.000 0.481 19 C N 7.215 126.472 119.300 -0.073 0.000 2.273 19 C HA 0.514 4.973 4.460 -0.001 0.000 0.328 19 C C 0.199 175.090 174.990 -0.165 0.000 1.275 19 C CA -1.061 57.893 59.018 -0.106 0.000 1.704 19 C CB -0.824 26.886 27.740 -0.051 0.000 2.326 19 C HN 0.697 nan 8.230 nan 0.000 0.517 20 I N 6.114 126.516 120.570 -0.281 0.000 2.331 20 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 20 I C 1.094 177.156 176.117 -0.091 0.000 0.998 20 I CA 0.129 61.275 61.300 -0.257 0.000 1.267 20 I CB 1.151 38.883 38.000 -0.448 0.000 1.386 20 I HN 0.879 nan 8.210 nan 0.000 0.476 21 G N 6.998 115.764 108.800 -0.056 0.000 2.338 21 G HA2 0.489 4.449 3.960 -0.001 0.000 0.298 21 G HA3 0.489 4.449 3.960 -0.001 0.000 0.298 21 G C -0.616 174.287 174.900 0.005 0.000 1.140 21 G CA -0.417 44.678 45.100 -0.009 0.000 0.860 21 G HN 0.582 nan 8.290 nan 0.000 0.470 22 L N 3.207 124.460 121.223 0.050 0.000 2.435 22 L HA 0.322 4.661 4.340 -0.001 0.000 0.253 22 L C -0.941 175.938 176.870 0.016 0.000 1.087 22 L CA -0.569 54.295 54.840 0.041 0.000 0.950 22 L CB 0.907 43.013 42.059 0.077 0.000 1.304 22 L HN 0.372 nan 8.230 nan 0.000 0.453 23 D N 4.231 124.500 120.400 -0.219 0.000 2.551 23 D HA 0.284 4.923 4.640 -0.001 0.000 0.294 23 D C -2.372 173.544 176.300 -0.640 0.000 1.201 23 D CA -1.216 52.354 54.000 -0.715 0.000 0.941 23 D CB 1.101 41.102 40.800 -1.333 0.000 0.995 23 D HN 0.240 nan 8.370 nan 0.000 0.502 24 P HA 0.137 nan 4.420 nan 0.000 0.276 24 P C -0.309 177.048 177.300 0.095 0.000 1.230 24 P CA -0.257 62.742 63.100 -0.168 0.000 0.776 24 P CB 1.452 32.928 31.700 -0.373 0.000 0.888 25 D N 0.454 120.892 120.400 0.065 0.000 2.650 25 D HA 0.173 4.812 4.640 -0.001 0.000 0.255 25 D C 0.897 177.311 176.300 0.189 0.000 1.135 25 D CA -0.665 53.496 54.000 0.269 0.000 1.099 25 D CB 0.446 41.430 40.800 0.305 0.000 1.273 25 D HN 0.242 nan 8.370 nan 0.000 0.628 26 E N -0.939 119.405 120.200 0.241 0.000 2.106 26 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 26 E C 0.862 177.520 176.600 0.097 0.000 0.984 26 E CA 1.058 57.590 56.400 0.220 0.000 0.806 26 E CB 0.052 29.874 29.700 0.204 0.000 0.750 26 E HN 0.406 nan 8.360 nan 0.000 0.458 27 D N 0.804 121.233 120.400 0.048 0.000 2.144 27 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 27 D C 1.440 177.696 176.300 -0.074 0.000 0.978 27 D CA 0.779 54.780 54.000 0.001 0.000 0.833 27 D CB -0.281 40.527 40.800 0.013 0.000 0.961 27 D HN 0.126 nan 8.370 nan 0.000 0.470 28 D N 0.622 120.918 120.400 -0.173 0.000 2.116 28 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 28 D C 2.046 178.059 176.300 -0.478 0.000 0.998 28 D CA 0.670 54.395 54.000 -0.458 0.000 0.836 28 D CB -0.135 40.111 40.800 -0.923 0.000 0.951 28 D HN 0.198 nan 8.370 nan 0.000 0.449 29 I N 1.130 121.505 120.570 -0.326 0.000 2.353 29 I HA -0.142 4.027 4.170 -0.001 0.000 0.248 29 I C 2.167 178.243 176.117 -0.068 0.000 1.119 29 I CA 0.763 61.965 61.300 -0.162 0.000 1.417 29 I CB -0.819 37.150 38.000 -0.051 0.000 1.078 29 I HN -0.009 nan 8.210 nan 0.000 0.421 30 K N 0.501 120.873 120.400 -0.047 0.000 2.026 30 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 30 K C 1.996 178.545 176.600 -0.085 0.000 1.048 30 K CA 1.412 57.662 56.287 -0.060 0.000 0.929 30 K CB -0.297 32.191 32.500 -0.021 0.000 0.713 30 K HN 0.347 nan 8.250 nan 0.000 0.439 31 N N 0.670 119.337 118.700 -0.054 0.000 2.120 31 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 31 N C 0.751 176.252 175.510 -0.015 0.000 1.024 31 N CA 0.587 53.621 53.050 -0.027 0.000 0.852 31 N CB -0.018 38.475 38.487 0.010 0.000 1.003 31 N HN -0.032 nan 8.380 nan 0.000 0.424 35 N N 1.441 119.984 118.700 -0.261 0.000 2.104 35 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 35 N C 0.979 176.252 175.510 -0.394 0.000 1.024 35 N CA 1.527 54.418 53.050 -0.266 0.000 0.853 35 N CB 0.273 38.632 38.487 -0.214 0.000 1.008 35 N HN 0.190 nan 8.380 nan 0.000 0.424 36 E N 0.854 120.708 120.200 -0.578 0.000 2.107 36 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 36 E C 1.739 177.760 176.600 -0.965 0.000 0.982 36 E CA 0.560 56.516 56.400 -0.739 0.000 0.809 36 E CB -0.297 28.974 29.700 -0.715 0.000 0.756 36 E HN 0.437 nan 8.360 nan 0.000 0.459 37 E N 1.304 121.086 120.200 -0.697 0.000 2.070 37 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 37 E C 2.046 178.440 176.600 -0.343 0.000 1.004 37 E CA 1.644 57.755 56.400 -0.481 0.000 0.805 37 E CB 0.018 29.574 29.700 -0.239 0.000 0.744 37 E HN 0.234 nan 8.360 nan 0.000 0.451 38 Q N -0.494 119.140 119.800 -0.277 0.000 2.172 38 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 38 Q C 1.334 177.232 176.000 -0.170 0.000 0.964 38 Q CA 1.365 57.060 55.803 -0.181 0.000 0.855 38 Q CB -0.077 28.575 28.738 -0.143 0.000 0.918 38 Q HN 0.351 nan 8.270 nan 0.000 0.444 39 N N -0.865 117.700 118.700 -0.225 0.000 2.270 39 N HA 0.067 4.806 4.740 -0.001 0.000 0.198 39 N C 0.597 176.017 175.510 -0.149 0.000 1.117 39 N CA 0.737 53.688 53.050 -0.165 0.000 0.845 39 N CB 0.581 38.977 38.487 -0.152 0.000 0.980 39 N HN 0.184 nan 8.380 nan 0.000 0.486 40 G N 0.063 108.742 108.800 -0.201 0.000 2.176 40 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.252 40 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.252 40 G C -0.307 174.611 174.900 0.031 0.000 1.024 40 G CA 0.149 45.205 45.100 -0.074 0.000 0.755 40 G HN 0.400 nan 8.290 nan 0.000 0.507 41 Y N -2.377 117.883 120.300 -0.067 0.000 3.790 41 Y HA -0.272 4.278 4.550 -0.001 0.000 0.226 41 Y C 1.877 177.739 175.900 -0.064 0.000 1.257 41 Y CA 1.511 59.565 58.100 -0.077 0.000 1.765 41 Y CB -1.853 36.585 38.460 -0.036 0.000 1.552 41 Y HN 0.551 nan 8.280 nan 0.000 0.650 42 K N 0.665 121.053 120.400 -0.021 0.000 2.063 42 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 42 K C 1.456 178.082 176.600 0.043 0.000 1.048 42 K CA 2.014 58.308 56.287 0.012 0.000 0.928 42 K CB -0.036 32.457 32.500 -0.012 0.000 0.713 42 K HN 0.524 nan 8.250 nan 0.000 0.442 43 N N 0.715 119.420 118.700 0.009 0.000 2.207 43 N HA -0.058 4.681 4.740 -0.001 0.000 0.182 43 N C 2.042 177.654 175.510 0.171 0.000 1.020 43 N CA 1.039 54.152 53.050 0.104 0.000 0.858 43 N CB -0.108 38.376 38.487 -0.005 0.000 0.991 43 N HN 0.229 nan 8.380 nan 0.000 0.427 44 I N 1.544 122.184 120.570 0.116 0.000 2.226 44 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 44 I C 2.463 178.601 176.117 0.034 0.000 1.100 44 I CA 1.051 62.366 61.300 0.024 0.000 1.374 44 I CB -0.133 37.794 38.000 -0.122 0.000 1.057 44 I HN 0.073 nan 8.210 nan 0.000 0.413 45 K N 1.495 121.938 120.400 0.071 0.000 2.063 45 K HA -0.264 4.055 4.320 -0.001 0.000 0.208 45 K C 1.932 178.577 176.600 0.076 0.000 1.048 45 K CA 1.902 58.230 56.287 0.067 0.000 0.928 45 K CB -0.340 32.203 32.500 0.072 0.000 0.713 45 K HN 0.296 nan 8.250 nan 0.000 0.442 46 N N 0.402 119.161 118.700 0.097 0.000 2.188 46 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 46 N C 0.032 175.607 175.510 0.109 0.000 1.018 46 N CA 0.599 53.711 53.050 0.103 0.000 0.858 46 N CB -0.104 38.461 38.487 0.130 0.000 0.989 46 N HN 0.349 nan 8.380 nan 0.000 0.426 50 S N 0.560 116.284 115.700 0.039 0.000 2.580 50 S HA 0.179 4.648 4.470 -0.001 0.000 0.266 50 S C 0.414 175.029 174.600 0.024 0.000 1.354 50 S CA 0.652 58.877 58.200 0.043 0.000 1.008 50 S CB 0.222 63.471 63.200 0.083 0.000 0.898 50 S HN 0.496 nan 8.310 nan 0.000 0.555 51 N N 2.238 120.923 118.700 -0.026 0.000 2.714 51 N HA -0.220 4.519 4.740 -0.001 0.000 0.253 51 N C -0.768 174.685 175.510 -0.096 0.000 1.024 51 N CA 1.046 54.019 53.050 -0.129 0.000 0.726 51 N CB -2.285 36.000 38.487 -0.336 0.000 0.908 51 N HN 0.682 nan 8.380 nan 0.000 0.542 52 N N 1.376 120.041 118.700 -0.058 0.000 2.669 52 N HA -0.243 4.496 4.740 -0.001 0.000 0.266 52 N C -0.740 174.751 175.510 -0.031 0.000 1.024 52 N CA 1.314 54.339 53.050 -0.041 0.000 0.766 52 N CB -1.333 37.124 38.487 -0.050 0.000 0.898 52 N HN 0.798 nan 8.380 nan 0.000 0.548 53 N N -2.765 115.926 118.700 -0.015 0.000 2.758 53 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 53 N C 1.225 176.729 175.510 -0.010 0.000 1.076 53 N CA 0.911 53.958 53.050 -0.006 0.000 0.696 53 N CB -1.357 37.128 38.487 -0.003 0.000 0.979 53 N HN 0.690 nan 8.380 nan 0.000 0.550 54 G N 0.258 109.056 108.800 -0.003 0.000 2.422 54 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 54 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 54 G C 1.613 176.514 174.900 0.001 0.000 1.140 54 G CA 0.751 45.856 45.100 0.009 0.000 0.775 54 G HN 0.329 nan 8.290 nan 0.000 0.545 55 I N 1.435 121.964 120.570 -0.068 0.000 2.113 55 I HA -0.117 4.052 4.170 -0.001 0.000 0.238 55 I C 2.537 178.647 176.117 -0.011 0.000 1.070 55 I CA 1.350 62.588 61.300 -0.104 0.000 1.332 55 I CB -1.318 36.615 38.000 -0.111 0.000 1.044 55 I HN 0.243 nan 8.210 nan 0.000 0.402 56 E N 1.667 121.869 120.200 0.004 0.000 2.097 56 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 56 E C 1.790 178.400 176.600 0.016 0.000 1.000 56 E CA 1.836 58.247 56.400 0.019 0.000 0.804 56 E CB -0.191 29.519 29.700 0.018 0.000 0.740 56 E HN 0.432 nan 8.360 nan 0.000 0.454 57 N N -1.053 117.650 118.700 0.006 0.000 2.405 57 N HA 0.065 4.805 4.740 -0.001 0.000 0.175 57 N C 1.221 176.733 175.510 0.004 0.000 1.051 57 N CA 0.733 53.784 53.050 0.002 0.000 0.899 57 N CB 0.368 38.848 38.487 -0.011 0.000 1.000 57 N HN 0.256 nan 8.380 nan 0.000 0.451 58 I N -0.009 120.567 120.570 0.010 0.000 3.812 58 I HA 0.111 4.280 4.170 -0.001 0.000 0.292 58 I C -0.024 176.122 176.117 0.049 0.000 1.206 58 I CA 0.015 61.328 61.300 0.021 0.000 1.370 58 I CB 0.529 38.535 38.000 0.009 0.000 1.328 58 I HN -0.157 nan 8.210 nan 0.000 0.453 59 I N 2.984 123.592 120.570 0.062 0.000 2.587 59 I HA -0.017 4.152 4.170 -0.001 0.000 0.284 59 I C 1.000 177.175 176.117 0.096 0.000 1.134 59 I CA 0.604 61.965 61.300 0.101 0.000 1.410 59 I CB 0.095 38.167 38.000 0.120 0.000 1.392 59 I HN 0.259 nan 8.210 nan 0.000 0.545 60 K N 6.150 126.612 120.400 0.104 0.000 2.373 60 K HA 0.386 4.705 4.320 -0.001 0.000 0.200 60 K C 0.168 176.835 176.600 0.111 0.000 1.054 60 K CA 0.249 56.590 56.287 0.090 0.000 1.065 60 K CB 0.968 33.508 32.500 0.067 0.000 0.886 60 K HN 0.449 nan 8.250 nan 0.000 0.546 61 I N 0.630 121.296 120.570 0.160 0.000 2.389 61 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 61 I C 0.590 176.846 176.117 0.232 0.000 0.999 61 I CA -0.562 60.839 61.300 0.168 0.000 1.129 61 I CB 1.787 39.911 38.000 0.208 0.000 1.288 61 I HN 0.264 nan 8.210 nan 0.000 0.444 62 G N 4.733 113.595 108.800 0.105 0.000 2.198 62 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 62 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 62 G C 1.039 176.098 174.900 0.266 0.000 1.025 62 G CA 0.776 45.946 45.100 0.116 0.000 0.769 62 G HN 0.799 nan 8.290 nan 0.000 0.507 63 K N -0.240 120.270 120.400 0.183 0.000 2.032 63 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 63 K C 2.269 178.960 176.600 0.151 0.000 1.048 63 K CA 1.694 58.077 56.287 0.160 0.000 0.927 63 K CB -0.130 32.435 32.500 0.109 0.000 0.712 63 K HN 0.341 nan 8.250 nan 0.000 0.441 64 E N 0.915 121.186 120.200 0.119 0.000 2.085 64 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 64 E C 2.068 178.751 176.600 0.139 0.000 0.994 64 E CA 1.241 57.703 56.400 0.103 0.000 0.801 64 E CB -0.306 29.434 29.700 0.066 0.000 0.743 64 E HN 0.468 nan 8.360 nan 0.000 0.453 65 I N 0.745 121.420 120.570 0.176 0.000 2.142 65 I HA -0.280 3.889 4.170 -0.001 0.000 0.240 65 I C 2.449 178.794 176.117 0.380 0.000 1.078 65 I CA 1.007 62.453 61.300 0.242 0.000 1.343 65 I CB -0.382 37.795 38.000 0.295 0.000 1.046 65 I HN 0.039 nan 8.210 nan 0.000 0.405 66 L N 0.242 121.684 121.223 0.366 0.000 2.191 66 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 66 L C 2.245 179.338 176.870 0.372 0.000 1.103 66 L CA 1.086 56.111 54.840 0.309 0.000 0.769 66 L CB -0.411 41.709 42.059 0.103 0.000 0.908 66 L HN 0.314 nan 8.230 nan 0.000 0.438 67 L N -0.882 120.494 121.223 0.256 0.000 2.599 67 L HA 0.021 4.360 4.340 -0.001 0.000 0.230 67 L C 0.751 177.720 176.870 0.166 0.000 1.141 67 L CA -0.196 54.757 54.840 0.187 0.000 0.877 67 L CB -0.617 41.512 42.059 0.117 0.000 1.009 67 L HN 0.119 nan 8.230 nan 0.000 0.447 68 T N 0.469 115.148 114.554 0.208 0.000 2.928 68 T HA -0.073 4.276 4.350 -0.001 0.000 0.305 68 T C 0.301 175.020 174.700 0.032 0.000 1.035 68 T CA -0.126 62.017 62.100 0.072 0.000 1.145 68 T CB 0.516 69.356 68.868 -0.048 0.000 0.963 68 T HN 0.059 nan 8.240 nan 0.000 0.545 69 D N 2.023 122.393 120.400 -0.049 0.000 2.487 69 D HA 0.014 4.654 4.640 -0.001 0.000 0.243 69 D C 1.552 177.692 176.300 -0.267 0.000 1.154 69 D CA 0.238 54.173 54.000 -0.109 0.000 0.876 69 D CB 0.926 41.673 40.800 -0.089 0.000 1.161 69 D HN 0.696 nan 8.370 nan 0.000 0.478 70 G N 3.769 112.328 108.800 -0.402 0.000 2.562 70 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.223 70 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.223 70 G C 1.077 175.395 174.900 -0.970 0.000 1.102 70 G CA 0.653 45.138 45.100 -1.024 0.000 0.742 70 G HN 0.608 nan 8.290 nan 0.000 0.587 71 E N -0.483 119.435 120.200 -0.470 0.000 2.419 71 E HA 0.139 4.488 4.350 -0.001 0.000 0.190 71 E C 0.588 177.099 176.600 -0.148 0.000 1.040 71 E CA -0.206 56.064 56.400 -0.218 0.000 0.900 71 E CB 0.154 29.803 29.700 -0.085 0.000 1.054 71 E HN 0.565 nan 8.360 nan 0.000 0.462 72 N N -0.510 118.072 118.700 -0.197 0.000 2.241 72 N HA 0.199 4.939 4.740 -0.001 0.000 0.238 72 N C 0.917 176.319 175.510 -0.179 0.000 1.244 72 N CA -0.038 52.926 53.050 -0.144 0.000 0.880 72 N CB 0.702 39.120 38.487 -0.116 0.000 1.179 72 N HN 0.026 nan 8.380 nan 0.000 0.513 73 I N 1.870 122.295 120.570 -0.240 0.000 2.335 73 I HA -0.312 3.857 4.170 -0.001 0.000 0.251 73 I C 2.705 178.751 176.117 -0.118 0.000 1.129 73 I CA 1.129 62.265 61.300 -0.273 0.000 1.402 73 I CB -0.125 37.711 38.000 -0.274 0.000 1.069 73 I HN 0.344 nan 8.210 nan 0.000 0.424 74 Q N 0.940 120.706 119.800 -0.056 0.000 2.297 74 Q HA -0.265 4.075 4.340 -0.001 0.000 0.208 74 Q C 1.401 177.389 176.000 -0.020 0.000 0.981 74 Q CA 1.657 57.451 55.803 -0.014 0.000 0.876 74 Q CB -1.335 27.403 28.738 -0.000 0.000 0.921 74 Q HN 0.607 nan 8.270 nan 0.000 0.446 75 N N 0.143 118.817 118.700 -0.043 0.000 2.453 75 N HA 0.000 4.740 4.740 -0.001 0.000 0.183 75 N C 0.103 175.595 175.510 -0.030 0.000 1.041 75 N CA 0.019 53.047 53.050 -0.035 0.000 0.900 75 N CB 0.157 38.617 38.487 -0.045 0.000 0.961 75 N HN 0.247 nan 8.380 nan 0.000 0.443 76 L N 1.140 122.339 121.223 -0.040 0.000 2.399 76 L HA 0.147 4.487 4.340 -0.001 0.000 0.266 76 L C 0.907 177.787 176.870 0.016 0.000 1.114 76 L CA -0.735 54.093 54.840 -0.018 0.000 0.804 76 L CB 1.336 43.369 42.059 -0.043 0.000 1.146 76 L HN 0.032 nan 8.230 nan 0.000 0.451 77 S N -0.181 115.537 115.700 0.029 0.000 2.580 77 S HA -0.020 4.450 4.470 -0.001 0.000 0.266 77 S C 0.924 175.570 174.600 0.076 0.000 1.354 77 S CA -0.370 57.856 58.200 0.043 0.000 1.008 77 S CB 0.870 64.091 63.200 0.035 0.000 0.898 77 S HN 0.767 nan 8.310 nan 0.000 0.555 78 E N 1.193 121.438 120.200 0.075 0.000 2.065 78 E HA -0.258 4.092 4.350 -0.001 0.000 0.201 78 E C 2.024 178.712 176.600 0.147 0.000 1.016 78 E CA 1.880 58.340 56.400 0.100 0.000 0.818 78 E CB -0.135 29.602 29.700 0.063 0.000 0.749 78 E HN 0.821 nan 8.360 nan 0.000 0.453 79 E N 0.635 120.906 120.200 0.118 0.000 2.047 79 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 79 E C 1.750 178.481 176.600 0.218 0.000 0.987 79 E CA 1.222 57.712 56.400 0.149 0.000 0.799 79 E CB -0.535 29.215 29.700 0.083 0.000 0.752 79 E HN 0.297 nan 8.360 nan 0.000 0.449 80 D N 1.291 121.785 120.400 0.156 0.000 2.144 80 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 80 D C 1.878 178.339 176.300 0.268 0.000 0.984 80 D CA 1.128 55.239 54.000 0.185 0.000 0.834 80 D CB -0.203 40.653 40.800 0.093 0.000 0.955 80 D HN 0.185 nan 8.370 nan 0.000 0.465 81 K N -0.584 119.949 120.400 0.222 0.000 2.026 81 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 81 K C 2.040 178.897 176.600 0.429 0.000 1.048 81 K CA 0.777 57.221 56.287 0.261 0.000 0.929 81 K CB -0.239 32.410 32.500 0.249 0.000 0.713 81 K HN 0.042 nan 8.250 nan 0.000 0.439 82 F N 0.674 120.784 119.950 0.266 0.000 2.102 82 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 82 F C 1.919 177.870 175.800 0.251 0.000 1.105 82 F CA 1.377 59.514 58.000 0.229 0.000 1.239 82 F CB -0.572 38.458 39.000 0.049 0.000 0.991 82 F HN 0.051 nan 8.300 nan 0.000 0.474 83 F N -0.045 119.969 119.950 0.107 0.000 2.043 83 F HA -0.328 4.198 4.527 -0.001 0.000 0.297 83 F C 2.388 178.210 175.800 0.037 0.000 1.118 83 F CA 2.314 60.335 58.000 0.034 0.000 1.202 83 F CB -1.414 37.640 39.000 0.090 0.000 0.965 83 F HN 0.172 nan 8.300 nan 0.000 0.482 84 Y N -0.049 120.274 120.300 0.038 0.000 2.002 84 Y HA -0.383 4.166 4.550 -0.001 0.000 0.268 84 Y C 2.220 178.027 175.900 -0.155 0.000 1.177 84 Y CA 2.594 60.625 58.100 -0.115 0.000 1.111 84 Y CB -1.044 37.324 38.460 -0.153 0.000 0.952 84 Y HN 0.109 nan 8.280 nan 0.000 0.491 85 F N -1.434 118.649 119.950 0.221 0.000 2.186 85 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 85 F C 2.222 177.974 175.800 -0.079 0.000 1.090 85 F CA 1.390 59.488 58.000 0.164 0.000 1.307 85 F CB -1.202 37.947 39.000 0.249 0.000 1.019 85 F HN 0.139 nan 8.300 nan 0.000 0.489 86 F N 1.212 120.974 119.950 -0.314 0.000 2.069 86 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 86 F C 2.407 177.930 175.800 -0.462 0.000 1.113 86 F CA 1.872 59.580 58.000 -0.486 0.000 1.214 86 F CB -0.604 37.921 39.000 -0.792 0.000 0.978 86 F HN -0.098 nan 8.300 nan 0.000 0.474 87 N N -0.733 117.665 118.700 -0.503 0.000 2.084 87 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 87 N C 1.855 176.651 175.510 -1.190 0.000 1.030 87 N CA 1.472 53.936 53.050 -0.977 0.000 0.849 87 N CB -0.601 37.160 38.487 -1.208 0.000 1.012 87 N HN 0.430 nan 8.380 nan 0.000 0.423 88 H N -0.307 118.364 119.070 -0.665 0.000 2.421 88 H HA -0.123 4.433 4.556 -0.001 0.000 0.298 88 H C 1.897 176.940 175.328 -0.476 0.000 1.087 88 H CA 0.859 56.679 56.048 -0.379 0.000 1.330 88 H CB -0.410 29.262 29.762 -0.150 0.000 1.388 88 H HN 0.258 nan 8.280 nan 0.000 0.526 89 F N 0.981 120.509 119.950 -0.703 0.000 2.113 89 F HA -0.193 4.334 4.527 -0.001 0.000 0.297 89 F C 2.496 177.933 175.800 -0.606 0.000 1.103 89 F CA 0.870 58.252 58.000 -1.029 0.000 1.248 89 F CB -0.745 37.773 39.000 -0.805 0.000 0.999 89 F HN 0.069 nan 8.300 nan 0.000 0.475 90 C N 0.653 119.553 119.300 -0.667 0.000 2.393 90 C HA -0.234 4.225 4.460 -0.001 0.000 0.276 90 C C 2.692 177.393 174.990 -0.482 0.000 1.215 90 C CA 1.130 59.767 59.018 -0.635 0.000 1.743 90 C CB -1.740 25.644 27.740 -0.593 0.000 2.044 90 C HN 0.505 nan 8.230 nan 0.000 0.464 91 F N 0.227 119.888 119.950 -0.483 0.000 2.161 91 F HA -0.104 4.422 4.527 -0.000 0.000 0.300 91 F C 2.297 177.939 175.800 -0.264 0.000 1.089 91 F CA 1.297 59.010 58.000 -0.479 0.000 1.282 91 F CB -1.809 36.866 39.000 -0.542 0.000 1.010 91 F HN 0.360 nan 8.300 nan 0.000 0.485 92 Y N 0.815 120.995 120.300 -0.201 0.000 2.165 92 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 92 Y C 2.207 177.965 175.900 -0.236 0.000 1.155 92 Y CA 1.293 59.282 58.100 -0.184 0.000 1.164 92 Y CB -0.542 37.762 38.460 -0.260 0.000 0.978 92 Y HN -0.071 nan 8.280 nan 0.000 0.513 93 I N 0.537 120.687 120.570 -0.701 0.000 2.113 93 I HA -0.313 3.856 4.170 -0.001 0.000 0.238 93 I C 2.564 178.499 176.117 -0.304 0.000 1.070 93 I CA 1.647 62.554 61.300 -0.655 0.000 1.332 93 I CB -1.355 36.268 38.000 -0.628 0.000 1.044 93 I HN 0.325 nan 8.210 nan 0.000 0.402 94 I N 1.163 121.579 120.570 -0.256 0.000 2.118 94 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 94 I C 2.244 178.341 176.117 -0.032 0.000 1.070 94 I CA 1.512 62.693 61.300 -0.198 0.000 1.327 94 I CB -0.629 37.214 38.000 -0.263 0.000 1.034 94 I HN 0.282 nan 8.210 nan 0.000 0.405 95 N N 0.892 119.587 118.700 -0.010 0.000 2.205 95 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 95 N C 1.413 176.918 175.510 -0.009 0.000 1.015 95 N CA 1.260 54.329 53.050 0.032 0.000 0.862 95 N CB -0.519 38.015 38.487 0.078 0.000 0.986 95 N HN 0.474 nan 8.380 nan 0.000 0.429 96 N N -0.628 118.025 118.700 -0.079 0.000 2.392 96 N HA 0.019 4.759 4.740 -0.001 0.000 0.177 96 N C 0.696 176.205 175.510 -0.003 0.000 1.066 96 N CA 0.950 53.955 53.050 -0.074 0.000 0.895 96 N CB 0.494 38.843 38.487 -0.229 0.000 0.988 96 N HN 0.387 nan 8.380 nan 0.000 0.457 97 T N -2.206 112.370 114.554 0.036 0.000 3.043 97 T HA 0.134 4.483 4.350 -0.001 0.000 0.272 97 T C 1.490 176.279 174.700 0.149 0.000 0.990 97 T CA -0.325 61.853 62.100 0.130 0.000 0.897 97 T CB 0.238 69.173 68.868 0.111 0.000 1.111 97 T HN 0.148 nan 8.240 nan 0.000 0.529 98 K N 2.416 122.894 120.400 0.131 0.000 2.283 98 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 98 K C 1.975 178.549 176.600 -0.043 0.000 1.048 98 K CA 1.476 57.847 56.287 0.140 0.000 0.948 98 K CB -0.411 32.163 32.500 0.123 0.000 0.742 98 K HN 0.635 nan 8.250 nan 0.000 0.458 99 E N 0.351 120.426 120.200 -0.208 0.000 2.418 99 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 99 E C 0.511 176.729 176.600 -0.637 0.000 1.026 99 E CA 0.629 56.767 56.400 -0.438 0.000 0.862 99 E CB -0.202 29.157 29.700 -0.569 0.000 0.799 99 E HN 0.607 nan 8.360 nan 0.000 0.518 100 Y N 0.488 120.692 120.300 -0.160 0.000 2.531 100 Y HA 0.469 5.019 4.550 -0.000 0.000 0.249 100 Y C 0.483 176.312 175.900 -0.118 0.000 1.168 100 Y CA -0.463 57.507 58.100 -0.217 0.000 1.226 100 Y CB 1.071 39.409 38.460 -0.203 0.000 1.177 100 Y HN 0.088 nan 8.280 nan 0.000 0.527 101 A N 0.521 123.327 122.820 -0.024 0.000 2.303 101 A HA 0.436 4.756 4.320 -0.001 0.000 0.320 101 A C 0.508 178.055 177.584 -0.061 0.000 1.192 101 A CA -0.433 51.522 52.037 -0.137 0.000 0.821 101 A CB 0.899 19.596 19.000 -0.505 0.000 1.188 101 A HN 0.348 nan 8.150 nan 0.000 0.492 102 L N 3.782 124.992 121.223 -0.021 0.000 2.044 102 L HA 0.182 4.521 4.340 -0.001 0.000 0.205 102 L C 0.580 177.480 176.870 0.050 0.000 1.075 102 L CA 2.134 56.998 54.840 0.040 0.000 0.747 102 L CB 0.042 42.146 42.059 0.074 0.000 0.903 102 L HN 0.669 nan 8.230 nan 0.000 0.435 103 V N -1.786 118.117 119.914 -0.018 0.000 3.087 103 V HA 0.377 4.496 4.120 -0.001 0.000 0.306 103 V C -1.723 174.308 176.094 -0.105 0.000 1.187 103 V CA -0.881 61.459 62.300 0.067 0.000 0.999 103 V CB 2.002 33.946 31.823 0.201 0.000 1.049 103 V HN 0.083 nan 8.190 nan 0.000 0.431 104 Y N 4.126 124.444 120.300 0.029 0.000 2.377 104 Y HA 0.665 5.214 4.550 -0.002 0.000 0.339 104 Y C 0.272 176.161 175.900 -0.019 0.000 1.011 104 Y CA -0.220 57.865 58.100 -0.026 0.000 1.093 104 Y CB 2.013 40.418 38.460 -0.092 0.000 1.201 104 Y HN 0.702 nan 8.280 nan 0.000 0.455 108 F N 4.228 124.431 119.950 0.420 0.000 2.147 108 F HA -0.188 4.338 4.527 -0.001 0.000 0.301 108 F C 2.101 178.142 175.800 0.400 0.000 1.084 108 F CA 2.537 60.785 58.000 0.415 0.000 1.268 108 F CB 0.008 39.156 39.000 0.247 0.000 1.009 108 F HN 0.688 nan 8.300 nan 0.000 0.486 109 A N -0.339 122.667 122.820 0.310 0.000 1.986 109 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 109 A C 2.004 179.473 177.584 -0.192 0.000 1.171 109 A CA 1.859 53.891 52.037 -0.008 0.000 0.640 109 A CB -1.532 17.413 19.000 -0.092 0.000 0.811 109 A HN 0.464 nan 8.150 nan 0.000 0.451 110 F N -2.634 117.345 119.950 0.048 0.000 2.661 110 F HA 0.036 4.562 4.527 -0.001 0.000 0.298 110 F C 1.662 177.380 175.800 -0.136 0.000 1.137 110 F CA 0.779 58.748 58.000 -0.051 0.000 1.454 110 F CB -0.125 38.828 39.000 -0.078 0.000 1.103 110 F HN 0.299 nan 8.300 nan 0.000 0.577 111 Y N -2.172 118.207 120.300 0.133 0.000 2.535 111 Y HA 0.125 4.674 4.550 -0.001 0.000 0.266 111 Y C 1.964 177.781 175.900 -0.138 0.000 1.088 111 Y CA -0.099 58.071 58.100 0.115 0.000 1.285 111 Y CB -0.060 38.487 38.460 0.146 0.000 1.166 111 Y HN -0.063 nan 8.280 nan 0.000 0.525 112 I N 1.623 122.005 120.570 -0.312 0.000 2.761 112 I HA 0.000 4.170 4.170 -0.001 0.000 0.261 112 I C -0.976 174.957 176.117 -0.307 0.000 1.198 112 I CA 0.078 61.169 61.300 -0.350 0.000 1.482 112 I CB -0.811 36.870 38.000 -0.532 0.000 1.100 112 I HN -0.062 nan 8.210 nan 0.000 0.445 113 P HA -0.127 nan 4.420 nan 0.000 0.230 113 P C 0.497 177.403 177.300 -0.656 0.000 1.158 113 P CA 1.335 64.069 63.100 -0.610 0.000 0.769 113 P CB -0.297 30.940 31.700 -0.771 0.000 0.807 114 Y N -0.422 119.812 120.300 -0.109 0.000 2.493 114 Y HA 0.395 4.944 4.550 -0.001 0.000 0.275 114 Y C 1.984 177.849 175.900 -0.058 0.000 1.183 114 Y CA 0.061 58.097 58.100 -0.106 0.000 1.258 114 Y CB -0.827 37.572 38.460 -0.103 0.000 1.108 114 Y HN 0.024 nan 8.280 nan 0.000 0.521 115 G N 1.110 109.906 108.800 -0.007 0.000 2.611 115 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.301 115 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.301 115 G C 1.538 176.479 174.900 0.069 0.000 1.233 115 G CA 1.119 46.229 45.100 0.016 0.000 0.993 115 G HN 0.600 nan 8.290 nan 0.000 0.553 116 S N -0.305 115.436 115.700 0.068 0.000 2.442 116 S HA -0.017 4.452 4.470 -0.001 0.000 0.236 116 S C 2.338 177.021 174.600 0.140 0.000 1.007 116 S CA 2.276 60.530 58.200 0.091 0.000 0.965 116 S CB -0.284 62.950 63.200 0.055 0.000 0.773 116 S HN 1.291 nan 8.310 nan 0.000 0.504 117 V N 2.281 122.288 119.914 0.154 0.000 2.255 117 V HA -0.101 4.018 4.120 -0.001 0.000 0.247 117 V C 2.881 179.132 176.094 0.262 0.000 1.051 117 V CA 2.085 64.519 62.300 0.222 0.000 1.018 117 V CB -1.586 30.377 31.823 0.233 0.000 0.641 117 V HN 0.667 nan 8.190 nan 0.000 0.445 118 G N -0.492 108.433 108.800 0.209 0.000 2.494 118 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.216 118 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.216 118 G C 1.414 176.521 174.900 0.345 0.000 1.140 118 G CA 0.360 45.564 45.100 0.173 0.000 0.801 118 G HN 0.372 nan 8.290 nan 0.000 0.536 119 I N 1.722 122.463 120.570 0.284 0.000 2.252 119 I HA -0.125 4.044 4.170 -0.001 0.000 0.245 119 I C 2.216 178.553 176.117 0.368 0.000 1.102 119 I CA 0.825 62.324 61.300 0.331 0.000 1.385 119 I CB -1.480 36.682 38.000 0.271 0.000 1.064 119 I HN 0.246 nan 8.210 nan 0.000 0.414 120 N N 0.978 119.883 118.700 0.342 0.000 2.104 120 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 120 N C 1.955 177.714 175.510 0.414 0.000 1.024 120 N CA 1.380 54.658 53.050 0.381 0.000 0.853 120 N CB -0.080 38.629 38.487 0.370 0.000 1.008 120 N HN 0.361 nan 8.380 nan 0.000 0.424 121 A N 1.068 124.137 122.820 0.416 0.000 1.902 121 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 121 A C 2.120 179.869 177.584 0.274 0.000 1.181 121 A CA 0.932 53.137 52.037 0.279 0.000 0.623 121 A CB -0.647 18.579 19.000 0.377 0.000 0.818 121 A HN 0.251 nan 8.150 nan 0.000 0.443 122 L N -0.275 121.142 121.223 0.324 0.000 2.083 122 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 122 L C 2.259 179.258 176.870 0.215 0.000 1.083 122 L CA 2.631 57.539 54.840 0.113 0.000 0.752 122 L CB -0.473 41.602 42.059 0.026 0.000 0.899 122 L HN 0.341 nan 8.230 nan 0.000 0.433 123 K N 0.050 120.589 120.400 0.233 0.000 2.026 123 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 123 K C 1.888 178.577 176.600 0.148 0.000 1.048 123 K CA 1.708 58.080 56.287 0.142 0.000 0.929 123 K CB -0.553 32.041 32.500 0.157 0.000 0.713 123 K HN 0.350 nan 8.250 nan 0.000 0.439 124 N N 0.366 119.178 118.700 0.187 0.000 2.060 124 N HA -0.170 4.569 4.740 -0.001 0.000 0.195 124 N C 1.810 177.470 175.510 0.250 0.000 1.028 124 N CA 1.723 54.901 53.050 0.213 0.000 0.861 124 N CB -0.693 37.916 38.487 0.203 0.000 1.029 124 N HN 0.051 nan 8.380 nan 0.000 0.428 125 V N 0.763 120.775 119.914 0.163 0.000 2.252 125 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 125 V C 2.009 178.139 176.094 0.061 0.000 1.056 125 V CA 1.619 63.976 62.300 0.094 0.000 1.022 125 V CB -0.739 31.048 31.823 -0.061 0.000 0.641 125 V HN 0.132 nan 8.190 nan 0.000 0.445 126 F N 0.402 120.346 119.950 -0.010 0.000 2.134 126 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 126 F C 2.319 178.109 175.800 -0.016 0.000 1.097 126 F CA 1.878 59.854 58.000 -0.040 0.000 1.264 126 F CB -0.591 38.342 39.000 -0.110 0.000 1.001 126 F HN 0.188 nan 8.300 nan 0.000 0.479 127 D N -1.063 119.437 120.400 0.168 0.000 2.104 127 D HA -0.246 4.393 4.640 -0.001 0.000 0.194 127 D C 1.997 178.351 176.300 0.090 0.000 0.994 127 D CA 1.352 55.409 54.000 0.095 0.000 0.830 127 D CB -0.712 40.138 40.800 0.084 0.000 0.959 127 D HN 0.279 nan 8.370 nan 0.000 0.452 128 Y N 1.137 121.432 120.300 -0.008 0.000 2.114 128 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 128 Y C 2.261 178.102 175.900 -0.097 0.000 1.143 128 Y CA 1.341 59.396 58.100 -0.076 0.000 1.135 128 Y CB -0.426 37.998 38.460 -0.061 0.000 0.980 128 Y HN -0.084 nan 8.280 nan 0.000 0.499 129 L N 0.082 121.283 121.223 -0.036 0.000 2.042 129 L HA -0.298 4.041 4.340 -0.001 0.000 0.210 129 L C 2.187 179.002 176.870 -0.092 0.000 1.076 129 L CA 1.537 56.297 54.840 -0.133 0.000 0.749 129 L CB -0.726 41.234 42.059 -0.165 0.000 0.893 129 L HN 0.290 nan 8.230 nan 0.000 0.432 130 N N 0.008 118.690 118.700 -0.030 0.000 2.166 130 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 130 N C 1.278 176.761 175.510 -0.045 0.000 1.019 130 N CA 1.009 54.058 53.050 -0.002 0.000 0.856 130 N CB -0.336 38.172 38.487 0.035 0.000 0.993 130 N HN 0.402 nan 8.380 nan 0.000 0.426 134 I N 1.965 122.565 120.570 0.049 0.000 2.441 134 I HA 0.320 4.489 4.170 -0.001 0.000 0.287 134 I C -1.839 174.375 176.117 0.162 0.000 1.049 134 I CA -1.748 59.615 61.300 0.106 0.000 1.381 134 I CB 0.912 38.983 38.000 0.119 0.000 1.409 134 I HN -0.043 nan 8.210 nan 0.000 0.523 135 P HA 0.006 nan 4.420 nan 0.000 0.264 135 P C -0.478 176.995 177.300 0.289 0.000 1.183 135 P CA 0.177 63.494 63.100 0.361 0.000 0.763 135 P CB 0.448 32.406 31.700 0.430 0.000 0.807 142 I N 0.020 120.503 120.570 -0.145 0.000 2.872 142 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 142 I C -0.256 175.815 176.117 -0.076 0.000 1.216 142 I CA 0.501 61.638 61.300 -0.273 0.000 1.424 142 I CB 0.234 37.929 38.000 -0.509 0.000 1.351 142 I HN 0.399 nan 8.210 nan 0.000 0.592 143 N N 2.781 121.464 118.700 -0.028 0.000 2.636 143 N HA 0.568 5.308 4.740 -0.001 0.000 0.261 143 N C -1.636 173.957 175.510 0.138 0.000 1.195 143 N CA -0.950 52.145 53.050 0.076 0.000 0.902 143 N CB 2.191 40.722 38.487 0.074 0.000 1.627 143 N HN 0.844 nan 8.380 nan 0.000 0.491 144 D N -0.053 120.425 120.400 0.129 0.000 2.918 144 D HA 0.210 4.850 4.640 -0.001 0.000 0.342 144 D C -0.999 175.343 176.300 0.069 0.000 1.403 144 D CA -0.539 53.526 54.000 0.107 0.000 0.776 144 D CB 1.332 42.216 40.800 0.140 0.000 1.365 144 D HN 0.596 nan 8.370 nan 0.000 0.468 145 I N -1.083 119.511 120.570 0.039 0.000 2.945 145 I HA 0.503 4.672 4.170 -0.001 0.000 0.292 145 I C 1.494 177.624 176.117 0.021 0.000 1.093 145 I CA 0.124 61.436 61.300 0.021 0.000 1.336 145 I CB 0.702 38.704 38.000 0.003 0.000 1.435 145 I HN 0.410 nan 8.210 nan 0.000 0.593 146 G N 2.125 110.934 108.800 0.014 0.000 2.446 146 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 146 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 146 G C 1.338 176.240 174.900 0.004 0.000 1.168 146 G CA 1.107 46.217 45.100 0.017 0.000 0.771 146 G HN 0.935 nan 8.290 nan 0.000 0.551 147 N N 0.134 118.827 118.700 -0.012 0.000 2.120 147 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 147 N C 2.062 177.546 175.510 -0.043 0.000 1.024 147 N CA 1.848 54.882 53.050 -0.027 0.000 0.852 147 N CB -0.204 38.265 38.487 -0.030 0.000 1.003 147 N HN 0.249 nan 8.380 nan 0.000 0.424 148 T N 1.006 115.532 114.554 -0.046 0.000 2.857 148 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 148 T C 1.982 176.608 174.700 -0.123 0.000 1.048 148 T CA 1.387 63.433 62.100 -0.091 0.000 1.139 148 T CB -0.283 68.543 68.868 -0.070 0.000 0.874 148 T HN 0.364 nan 8.240 nan 0.000 0.455 149 V N 0.251 120.156 119.914 -0.016 0.000 2.970 149 V HA 0.011 4.130 4.120 -0.001 0.000 0.260 149 V C 1.983 178.105 176.094 0.047 0.000 1.100 149 V CA 1.119 63.461 62.300 0.070 0.000 1.122 149 V CB -0.822 31.104 31.823 0.171 0.000 0.721 149 V HN 0.355 nan 8.190 nan 0.000 0.483 150 K N 1.232 121.635 120.400 0.004 0.000 2.209 150 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 150 K C 1.929 178.517 176.600 -0.020 0.000 1.048 150 K CA 1.954 58.249 56.287 0.014 0.000 0.940 150 K CB -0.458 32.038 32.500 -0.006 0.000 0.729 150 K HN 0.646 nan 8.250 nan 0.000 0.451 151 N N -0.152 118.477 118.700 -0.118 0.000 2.104 151 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 151 N C 1.375 176.802 175.510 -0.139 0.000 1.024 151 N CA 1.290 54.226 53.050 -0.189 0.000 0.853 151 N CB -0.141 38.135 38.487 -0.353 0.000 1.008 151 N HN 0.170 nan 8.380 nan 0.000 0.424 152 Y N 0.874 121.167 120.300 -0.012 0.000 2.314 152 Y HA 0.029 4.578 4.550 -0.001 0.000 0.293 152 Y C 2.403 178.288 175.900 -0.025 0.000 1.129 152 Y CA 0.532 58.623 58.100 -0.016 0.000 1.201 152 Y CB -0.380 38.053 38.460 -0.045 0.000 0.999 152 Y HN -0.004 nan 8.280 nan 0.000 0.541 153 R N 0.955 121.559 120.500 0.172 0.000 2.080 153 R HA -0.246 4.093 4.340 -0.001 0.000 0.236 153 R C 2.356 178.689 176.300 0.055 0.000 1.137 153 R CA 2.150 58.355 56.100 0.174 0.000 0.943 153 R CB -0.225 30.194 30.300 0.198 0.000 0.846 153 R HN 0.277 nan 8.270 nan 0.000 0.431 154 K N -0.504 119.928 120.400 0.053 0.000 2.009 154 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 154 K C 2.008 178.640 176.600 0.054 0.000 1.049 154 K CA 1.880 58.193 56.287 0.043 0.000 0.929 154 K CB -0.392 32.131 32.500 0.038 0.000 0.714 154 K HN 0.161 nan 8.250 nan 0.000 0.440 155 F N 1.562 121.464 119.950 -0.079 0.000 2.102 155 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 155 F C 1.773 177.480 175.800 -0.155 0.000 1.105 155 F CA 1.467 59.421 58.000 -0.078 0.000 1.239 155 F CB -0.221 38.726 39.000 -0.088 0.000 0.991 155 F HN 0.009 nan 8.300 nan 0.000 0.474 156 I N -1.380 118.907 120.570 -0.473 0.000 2.286 156 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 156 I C 1.734 177.325 176.117 -0.877 0.000 1.104 156 I CA 1.135 61.880 61.300 -0.924 0.000 1.397 156 I CB -0.405 36.912 38.000 -1.138 0.000 1.072 156 I HN 0.037 nan 8.210 nan 0.000 0.417 157 F N 0.153 119.835 119.950 -0.446 0.000 2.678 157 F HA 0.122 4.648 4.527 -0.001 0.000 0.291 157 F C 2.209 177.772 175.800 -0.396 0.000 1.123 157 F CA 0.311 57.953 58.000 -0.597 0.000 1.395 157 F CB -0.067 38.157 39.000 -1.292 0.000 1.121 157 F HN -0.037 nan 8.300 nan 0.000 0.592 158 E N -1.697 118.439 120.200 -0.106 0.000 2.256 158 E HA -0.051 4.298 4.350 -0.001 0.000 0.198 158 E C 1.342 177.937 176.600 -0.009 0.000 0.908 158 E CA 0.375 56.764 56.400 -0.017 0.000 0.915 158 E CB -0.108 29.615 29.700 0.039 0.000 0.890 158 E HN 0.361 nan 8.360 nan 0.000 0.484 159 Y N 1.481 121.688 120.300 -0.156 0.000 2.205 159 Y HA 0.042 4.592 4.550 -0.001 0.000 0.292 159 Y C 1.915 177.663 175.900 -0.254 0.000 1.119 159 Y CA 1.107 59.122 58.100 -0.142 0.000 1.117 159 Y CB -0.062 38.362 38.460 -0.059 0.000 1.037 159 Y HN -0.135 nan 8.280 nan 0.000 0.510 160 L N 0.374 121.309 121.223 -0.479 0.000 2.201 160 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 160 L C 0.747 177.352 176.870 -0.443 0.000 1.105 160 L CA 1.300 55.736 54.840 -0.673 0.000 0.775 160 L CB -0.495 40.844 42.059 -1.199 0.000 0.913 160 L HN 0.185 nan 8.230 nan 0.000 0.440 161 K N 0.338 120.539 120.400 -0.331 0.000 3.150 161 K HA -0.157 4.162 4.320 -0.001 0.000 0.267 161 K C 0.326 176.894 176.600 -0.054 0.000 1.028 161 K CA 0.219 56.428 56.287 -0.129 0.000 0.753 161 K CB -1.373 31.093 32.500 -0.056 0.000 1.288 161 K HN 0.233 nan 8.250 nan 0.000 0.473 162 S N 0.107 115.685 115.700 -0.204 0.000 2.584 162 S HA 0.028 4.497 4.470 -0.001 0.000 0.270 162 S C 1.085 175.752 174.600 0.112 0.000 1.346 162 S CA -0.492 57.715 58.200 0.011 0.000 1.018 162 S CB 0.611 63.645 63.200 -0.277 0.000 0.899 162 S HN 0.257 nan 8.310 nan 0.000 0.542 163 D N 0.665 121.076 120.400 0.018 0.000 2.249 163 D HA 0.105 4.744 4.640 -0.001 0.000 0.205 163 D C 0.580 176.666 176.300 -0.356 0.000 0.962 163 D CA 0.749 54.556 54.000 -0.322 0.000 0.860 163 D CB 0.181 40.455 40.800 -0.877 0.000 0.955 163 D HN 0.563 nan 8.370 nan 0.000 0.505 164 S N -0.860 114.826 115.700 -0.023 0.000 2.636 164 S HA 0.609 5.078 4.470 -0.001 0.000 0.268 164 S C -0.665 174.050 174.600 0.192 0.000 1.159 164 S CA -0.987 57.294 58.200 0.134 0.000 0.815 164 S CB 2.219 65.467 63.200 0.080 0.000 1.130 164 S HN 0.323 nan 8.310 nan 0.000 0.471 165 C N -0.314 119.139 119.300 0.255 0.000 3.321 165 C HA 0.933 5.393 4.460 -0.001 0.000 0.329 165 C C -0.118 175.013 174.990 0.235 0.000 1.394 165 C CA -0.027 59.080 59.018 0.147 0.000 1.291 165 C CB 0.727 28.426 27.740 -0.067 0.000 1.606 165 C HN 1.455 nan 8.230 nan 0.000 0.463 166 T N -0.120 114.539 114.554 0.176 0.000 2.902 166 T HA 0.784 5.133 4.350 -0.001 0.000 0.283 166 T C -0.621 174.154 174.700 0.125 0.000 1.009 166 T CA -0.457 61.760 62.100 0.195 0.000 1.051 166 T CB 0.814 69.788 68.868 0.176 0.000 0.999 166 T HN 0.803 nan 8.240 nan 0.000 0.474 167 I N 2.390 123.048 120.570 0.147 0.000 2.582 167 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 167 I C -0.584 175.607 176.117 0.123 0.000 1.066 167 I CA -1.098 60.269 61.300 0.112 0.000 1.053 167 I CB 2.279 40.355 38.000 0.127 0.000 1.241 167 I HN 0.615 nan 8.210 nan 0.000 0.421 168 N N 4.983 123.742 118.700 0.099 0.000 2.437 168 N HA 0.246 4.985 4.740 -0.001 0.000 0.259 168 N C -0.013 175.573 175.510 0.127 0.000 0.983 168 N CA -0.392 52.729 53.050 0.120 0.000 0.937 168 N CB 1.953 40.502 38.487 0.103 0.000 1.122 168 N HN 0.515 nan 8.380 nan 0.000 0.499 169 V N 2.644 122.643 119.914 0.142 0.000 3.249 169 V HA 0.268 4.387 4.120 -0.001 0.000 0.338 169 V C 0.818 176.984 176.094 0.120 0.000 1.363 169 V CA -0.650 61.721 62.300 0.117 0.000 1.205 169 V CB -1.691 30.198 31.823 0.110 0.000 1.164 169 V HN 0.512 nan 8.190 nan 0.000 0.458 173 T N -1.674 112.892 114.554 0.020 0.000 3.044 173 T HA 0.175 4.524 4.350 -0.001 0.000 0.250 173 T C 1.009 175.737 174.700 0.046 0.000 1.081 173 T CA 0.177 62.304 62.100 0.045 0.000 1.040 173 T CB -0.081 68.817 68.868 0.051 0.000 0.962 173 T HN 0.307 nan 8.240 nan 0.000 0.506 177 K N 0.813 121.284 120.400 0.117 0.000 2.152 177 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 177 K C 0.551 177.245 176.600 0.156 0.000 1.048 177 K CA 1.564 57.944 56.287 0.155 0.000 0.933 177 K CB 0.064 32.633 32.500 0.116 0.000 0.721 177 K HN 0.280 nan 8.250 nan 0.000 0.447 178 D N -0.336 120.131 120.400 0.112 0.000 2.369 178 D HA 0.116 4.756 4.640 -0.001 0.000 0.211 178 D C 1.496 177.874 176.300 0.130 0.000 1.077 178 D CA 0.374 54.427 54.000 0.089 0.000 0.842 178 D CB 0.448 41.282 40.800 0.056 0.000 0.947 178 D HN 0.181 nan 8.370 nan 0.000 0.509 179 I N -0.638 120.035 120.570 0.171 0.000 3.194 179 I HA -0.047 4.122 4.170 -0.001 0.000 0.271 179 I C 1.638 177.917 176.117 0.270 0.000 1.150 179 I CA 0.417 61.862 61.300 0.241 0.000 1.440 179 I CB 0.449 38.590 38.000 0.236 0.000 1.276 179 I HN -0.074 nan 8.210 nan 0.000 0.457 180 C N 0.616 120.034 119.300 0.197 0.000 2.697 180 C HA 0.207 4.666 4.460 -0.001 0.000 0.267 180 C C 0.255 175.324 174.990 0.132 0.000 1.278 180 C CA -0.219 58.877 59.018 0.130 0.000 1.708 180 C CB -1.189 26.604 27.740 0.087 0.000 1.860 180 C HN 0.330 nan 8.230 nan 0.000 0.589 181 F N 1.453 121.354 119.950 -0.082 0.000 2.573 181 F HA 0.446 4.972 4.527 -0.002 0.000 0.316 181 F C -1.275 174.423 175.800 -0.171 0.000 1.148 181 F CA -1.474 56.336 58.000 -0.317 0.000 0.940 181 F CB 0.799 39.617 39.000 -0.303 0.000 1.214 181 F HN -0.103 nan 8.300 nan 0.000 0.448 182 D N 5.159 125.192 120.400 -0.611 0.000 2.454 182 D HA 0.077 4.716 4.640 -0.001 0.000 0.225 182 D C 0.485 176.196 176.300 -0.981 0.000 1.081 182 D CA -0.115 53.551 54.000 -0.557 0.000 0.864 182 D CB 0.658 41.334 40.800 -0.207 0.000 1.040 182 D HN 0.651 nan 8.370 nan 0.000 0.517 183 Y N 3.905 123.489 120.300 -1.193 0.000 2.114 183 Y HA -0.172 4.377 4.550 -0.001 0.000 0.284 183 Y C 2.021 177.674 175.900 -0.412 0.000 1.143 183 Y CA 2.095 59.625 58.100 -0.950 0.000 1.135 183 Y CB 0.102 38.229 38.460 -0.554 0.000 0.980 183 Y HN 0.521 nan 8.280 nan 0.000 0.499 184 E N 0.062 120.082 120.200 -0.300 0.000 2.130 184 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 184 E C 1.584 178.037 176.600 -0.246 0.000 0.998 184 E CA 1.809 58.056 56.400 -0.255 0.000 0.806 184 E CB -0.084 29.545 29.700 -0.118 0.000 0.738 184 E HN 0.507 nan 8.360 nan 0.000 0.459 185 K N -0.032 120.228 120.400 -0.233 0.000 2.374 185 K HA 0.030 4.349 4.320 -0.001 0.000 0.196 185 K C 0.346 176.846 176.600 -0.166 0.000 1.023 185 K CA 0.188 56.377 56.287 -0.163 0.000 1.103 185 K CB 0.186 32.618 32.500 -0.112 0.000 0.848 185 K HN 0.028 nan 8.250 nan 0.000 0.528 186 N N 2.475 121.040 118.700 -0.225 0.000 2.689 186 N HA -0.202 4.537 4.740 -0.001 0.000 0.263 186 N C -1.429 174.046 175.510 -0.060 0.000 0.987 186 N CA 0.866 53.879 53.050 -0.062 0.000 0.782 186 N CB -0.559 37.930 38.487 0.003 0.000 0.903 186 N HN 0.140 nan 8.380 nan 0.000 0.547 187 K N 1.248 121.509 120.400 -0.233 0.000 2.270 187 K HA 0.337 4.656 4.320 -0.001 0.000 0.255 187 K C -0.833 175.412 176.600 -0.592 0.000 0.936 187 K CA -0.568 55.515 56.287 -0.340 0.000 0.809 187 K CB 1.182 33.435 32.500 -0.410 0.000 1.131 187 K HN 0.131 nan 8.250 nan 0.000 0.427 188 Y N 1.025 121.035 120.300 -0.482 0.000 2.446 188 Y HA 0.384 4.933 4.550 -0.002 0.000 0.338 188 Y C -0.649 174.774 175.900 -0.794 0.000 1.055 188 Y CA -0.789 57.013 58.100 -0.497 0.000 1.101 188 Y CB 1.411 39.688 38.460 -0.305 0.000 1.221 188 Y HN 0.386 nan 8.280 nan 0.000 0.460 189 Y N -0.137 120.013 120.300 -0.251 0.000 2.425 189 Y HA 0.457 5.006 4.550 -0.002 0.000 0.344 189 Y C -0.028 175.543 175.900 -0.549 0.000 0.969 189 Y CA -1.393 56.303 58.100 -0.673 0.000 1.052 189 Y CB 1.988 39.487 38.460 -1.602 0.000 1.215 189 Y HN 0.459 nan 8.280 nan 0.000 0.451 190 S N 1.547 117.012 115.700 -0.391 0.000 2.601 190 S HA 0.875 5.345 4.470 -0.001 0.000 0.271 190 S C -0.201 174.207 174.600 -0.320 0.000 1.305 190 S CA -0.284 57.591 58.200 -0.541 0.000 1.022 190 S CB 1.098 63.805 63.200 -0.822 0.000 0.940 190 S HN 0.809 nan 8.310 nan 0.000 0.525 191 A N 1.300 123.890 122.820 -0.383 0.000 2.581 191 A HA 0.758 5.078 4.320 -0.001 0.000 0.290 191 A C -2.249 175.232 177.584 -0.171 0.000 1.119 191 A CA -0.718 51.278 52.037 -0.069 0.000 0.670 191 A CB 0.902 19.961 19.000 0.097 0.000 1.280 191 A HN 0.702 nan 8.150 nan 0.000 0.425 192 Y N -0.533 119.869 120.300 0.170 0.000 2.391 192 Y HA 0.543 5.092 4.550 -0.002 0.000 0.341 192 Y C -0.055 175.960 175.900 0.192 0.000 0.965 192 Y CA -0.678 57.550 58.100 0.213 0.000 1.067 192 Y CB 2.352 40.964 38.460 0.255 0.000 1.199 192 Y HN 0.459 nan 8.280 nan 0.000 0.450 193 V N 4.899 125.022 119.914 0.348 0.000 2.472 193 V HA 0.282 4.402 4.120 -0.001 0.000 0.290 193 V C -0.030 176.251 176.094 0.313 0.000 1.037 193 V CA -0.968 61.510 62.300 0.296 0.000 0.908 193 V CB 1.454 33.443 31.823 0.276 0.000 0.985 193 V HN 0.584 nan 8.190 nan 0.000 0.454 194 L N 6.041 127.403 121.223 0.231 0.000 2.562 194 L HA 0.118 4.457 4.340 -0.001 0.000 0.271 194 L C 0.681 177.658 176.870 0.178 0.000 1.167 194 L CA 0.160 55.114 54.840 0.191 0.000 0.917 194 L CB 0.031 42.178 42.059 0.147 0.000 1.187 194 L HN 0.586 nan 8.230 nan 0.000 0.482 195 I N 1.652 122.319 120.570 0.162 0.000 3.366 195 I HA 0.140 4.309 4.170 -0.001 0.000 0.267 195 I C 0.591 176.761 176.117 0.088 0.000 1.149 195 I CA 0.683 62.055 61.300 0.121 0.000 1.436 195 I CB 0.052 38.077 38.000 0.042 0.000 1.379 195 I HN 0.487 nan 8.210 nan 0.000 0.460 196 K N 1.836 122.257 120.400 0.035 0.000 2.578 196 K HA 0.361 4.680 4.320 -0.001 0.000 0.250 196 K C -0.509 176.093 176.600 0.003 0.000 0.955 196 K CA -0.186 56.078 56.287 -0.038 0.000 0.825 196 K CB 1.283 33.665 32.500 -0.197 0.000 1.151 196 K HN 0.240 nan 8.250 nan 0.000 0.432 197 T N -0.524 114.037 114.554 0.011 0.000 2.944 197 T HA 0.254 4.603 4.350 -0.001 0.000 0.284 197 T C 1.143 175.852 174.700 0.015 0.000 1.010 197 T CA -0.228 61.889 62.100 0.028 0.000 1.025 197 T CB 1.383 70.276 68.868 0.041 0.000 1.079 197 T HN 0.577 nan 8.240 nan 0.000 0.516 198 T N -1.675 112.896 114.554 0.029 0.000 3.081 198 T HA 0.025 4.374 4.350 -0.001 0.000 0.255 198 T C 0.850 175.568 174.700 0.030 0.000 1.113 198 T CA -0.335 61.783 62.100 0.030 0.000 1.082 198 T CB -0.682 68.211 68.868 0.041 0.000 0.939 198 T HN 0.790 nan 8.240 nan 0.000 0.506 199 N N 2.919 121.632 118.700 0.022 0.000 2.441 199 N HA -0.029 4.710 4.740 -0.001 0.000 0.251 199 N C 1.030 176.547 175.510 0.012 0.000 1.242 199 N CA -0.191 52.868 53.050 0.014 0.000 0.898 199 N CB 1.088 39.573 38.487 -0.002 0.000 1.100 199 N HN 0.488 nan 8.380 nan 0.000 0.443 200 K N 0.543 120.958 120.400 0.025 0.000 2.148 200 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 200 K C 0.340 176.996 176.600 0.093 0.000 1.050 200 K CA 1.340 57.666 56.287 0.064 0.000 0.942 200 K CB -0.224 32.318 32.500 0.069 0.000 0.724 200 K HN 0.677 nan 8.250 nan 0.000 0.446 201 D N 2.052 122.422 120.400 -0.049 0.000 2.325 201 D HA -0.049 4.590 4.640 -0.001 0.000 0.234 201 D C 1.274 177.225 176.300 -0.581 0.000 1.122 201 D CA 0.398 54.194 54.000 -0.340 0.000 0.850 201 D CB 0.307 40.892 40.800 -0.359 0.000 0.921 201 D HN 0.258 nan 8.370 nan 0.000 0.513 202 S N 0.394 115.954 115.700 -0.233 0.000 2.469 202 S HA -0.203 4.266 4.470 -0.001 0.000 0.238 202 S C 1.788 176.271 174.600 -0.195 0.000 0.998 202 S CA 0.479 58.572 58.200 -0.178 0.000 0.957 202 S CB -1.315 61.855 63.200 -0.049 0.000 0.764 202 S HN 0.441 nan 8.310 nan 0.000 0.514 203 F N 0.715 120.607 119.950 -0.097 0.000 2.365 203 F HA 0.214 4.740 4.527 -0.001 0.000 0.300 203 F C 1.942 177.672 175.800 -0.117 0.000 1.090 203 F CA -0.154 57.794 58.000 -0.086 0.000 1.408 203 F CB -0.666 38.285 39.000 -0.081 0.000 1.060 203 F HN 0.117 nan 8.300 nan 0.000 0.534 204 I N 0.043 120.069 120.570 -0.908 0.000 2.248 204 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 204 I C 1.596 177.327 176.117 -0.644 0.000 1.107 204 I CA 2.023 62.786 61.300 -0.896 0.000 1.373 204 I CB -0.420 36.847 38.000 -1.221 0.000 1.055 204 I HN 0.216 nan 8.210 nan 0.000 0.418 205 F N -0.614 119.262 119.950 -0.124 0.000 2.640 205 F HA 0.117 4.643 4.527 -0.001 0.000 0.285 205 F C 2.461 178.267 175.800 0.009 0.000 1.031 205 F CA -0.150 57.811 58.000 -0.065 0.000 1.240 205 F CB -0.758 38.154 39.000 -0.145 0.000 1.011 205 F HN -0.084 nan 8.300 nan 0.000 0.656 206 Q N 0.644 120.552 119.800 0.180 0.000 2.167 206 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 206 Q C 1.144 177.297 176.000 0.254 0.000 0.970 206 Q CA 1.955 57.879 55.803 0.200 0.000 0.855 206 Q CB -0.297 28.523 28.738 0.137 0.000 0.911 206 Q HN 0.463 nan 8.270 nan 0.000 0.438 207 N N -0.203 118.617 118.700 0.200 0.000 2.499 207 N HA -0.021 4.719 4.740 -0.001 0.000 0.182 207 N C 1.195 176.814 175.510 0.182 0.000 1.034 207 N CA 0.381 53.564 53.050 0.221 0.000 0.882 207 N CB 0.256 38.862 38.487 0.199 0.000 1.125 207 N HN 0.105 nan 8.380 nan 0.000 0.436 208 E N 0.448 120.749 120.200 0.169 0.000 2.150 208 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 208 E C -0.013 176.668 176.600 0.136 0.000 0.985 208 E CA 0.459 56.946 56.400 0.144 0.000 0.814 208 E CB 0.120 29.900 29.700 0.134 0.000 0.752 208 E HN 0.314 nan 8.360 nan 0.000 0.466 209 L N 1.296 122.616 121.223 0.161 0.000 2.371 209 L HA 0.135 4.474 4.340 -0.001 0.000 0.272 209 L C 0.413 177.349 176.870 0.111 0.000 1.124 209 L CA -0.322 54.606 54.840 0.146 0.000 0.816 209 L CB 1.062 43.227 42.059 0.176 0.000 1.129 209 L HN 0.010 nan 8.230 nan 0.000 0.448 210 S N 2.423 118.173 115.700 0.083 0.000 2.596 210 S HA 0.616 5.085 4.470 -0.001 0.000 0.270 210 S C -0.954 173.672 174.600 0.042 0.000 1.155 210 S CA -0.892 57.340 58.200 0.054 0.000 0.827 210 S CB 1.571 64.798 63.200 0.045 0.000 1.130 210 S HN 0.427 nan 8.310 nan 0.000 0.467 211 I N 2.565 123.150 120.570 0.025 0.000 2.371 211 I HA 0.380 4.549 4.170 -0.001 0.000 0.282 211 I C -0.502 175.622 176.117 0.013 0.000 1.031 211 I CA -0.479 60.833 61.300 0.019 0.000 1.180 211 I CB 0.511 38.520 38.000 0.014 0.000 1.336 211 I HN 0.757 nan 8.210 nan 0.000 0.467 212 N N 5.282 123.992 118.700 0.016 0.000 2.746 212 N HA -0.203 4.536 4.740 -0.001 0.000 0.250 212 N C 0.004 175.521 175.510 0.011 0.000 1.055 212 N CA 0.958 54.016 53.050 0.013 0.000 0.699 212 N CB -0.918 37.574 38.487 0.008 0.000 0.919 212 N HN 0.748 nan 8.380 nan 0.000 0.548 213 D N -2.225 118.185 120.400 0.017 0.000 3.006 213 D HA -0.225 4.414 4.640 -0.001 0.000 0.208 213 D C 0.338 176.641 176.300 0.005 0.000 1.116 213 D CA 1.511 55.521 54.000 0.017 0.000 0.998 213 D CB -0.509 40.301 40.800 0.016 0.000 1.124 213 D HN 0.669 nan 8.370 nan 0.000 0.413 214 K N 1.499 121.894 120.400 -0.008 0.000 2.316 214 K HA 0.158 4.477 4.320 -0.001 0.000 0.289 214 K C 0.334 176.906 176.600 -0.047 0.000 1.070 214 K CA -0.067 56.196 56.287 -0.039 0.000 0.928 214 K CB 0.537 33.013 32.500 -0.041 0.000 1.039 214 K HN 0.083 nan 8.250 nan 0.000 0.480 215 Q N 1.916 121.667 119.800 -0.082 0.000 2.394 215 Q HA 0.059 4.399 4.340 -0.001 0.000 0.248 215 Q C 1.201 177.151 176.000 -0.084 0.000 0.992 215 Q CA 0.056 55.836 55.803 -0.038 0.000 0.888 215 Q CB 1.158 29.927 28.738 0.052 0.000 1.257 215 Q HN 0.831 nan 8.270 nan 0.000 0.462 216 A N 2.236 125.088 122.820 0.053 0.000 1.927 216 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 216 A C 1.814 179.431 177.584 0.055 0.000 1.185 216 A CA 2.278 54.363 52.037 0.081 0.000 0.639 216 A CB -1.052 18.043 19.000 0.158 0.000 0.820 216 A HN 0.928 nan 8.150 nan 0.000 0.451 217 Y N -0.641 119.689 120.300 0.050 0.000 2.274 217 Y HA -0.078 4.471 4.550 -0.001 0.000 0.290 217 Y C 1.743 177.631 175.900 -0.020 0.000 1.145 217 Y CA 1.337 59.447 58.100 0.016 0.000 1.203 217 Y CB -0.664 37.801 38.460 0.009 0.000 0.984 217 Y HN 0.238 nan 8.280 nan 0.000 0.533 218 I N 0.223 120.344 120.570 -0.749 0.000 2.333 218 I HA -0.106 4.063 4.170 -0.001 0.000 0.246 218 I C 1.298 177.329 176.117 -0.144 0.000 1.106 218 I CA 0.202 61.232 61.300 -0.451 0.000 1.411 218 I CB -0.512 37.203 38.000 -0.475 0.000 1.082 218 I HN 0.004 nan 8.210 nan 0.000 0.420 222 D N 0.844 121.332 120.400 0.146 0.000 2.097 222 D HA -0.126 4.514 4.640 -0.001 0.000 0.195 222 D C 1.534 177.939 176.300 0.175 0.000 0.989 222 D CA 1.516 55.682 54.000 0.275 0.000 0.827 222 D CB -0.053 40.865 40.800 0.196 0.000 0.966 222 D HN 0.500 nan 8.370 nan 0.000 0.456 223 E N 0.213 120.481 120.200 0.112 0.000 2.153 223 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 223 E C 2.123 178.784 176.600 0.101 0.000 0.988 223 E CA 0.737 57.192 56.400 0.090 0.000 0.811 223 E CB -0.380 29.358 29.700 0.065 0.000 0.746 223 E HN 0.266 nan 8.360 nan 0.000 0.466 224 T N 1.467 116.096 114.554 0.125 0.000 2.777 224 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 224 T C 1.779 176.556 174.700 0.129 0.000 1.040 224 T CA 0.970 63.157 62.100 0.146 0.000 1.141 224 T CB 0.019 69.031 68.868 0.241 0.000 0.868 224 T HN 0.018 nan 8.240 nan 0.000 0.444 225 Q N 0.889 120.782 119.800 0.155 0.000 2.187 225 Q HA 0.138 4.477 4.340 -0.001 0.000 0.199 225 Q C 1.392 177.465 176.000 0.122 0.000 0.957 225 Q CA 0.731 56.618 55.803 0.141 0.000 0.857 225 Q CB -0.288 28.592 28.738 0.236 0.000 0.929 225 Q HN 0.506 nan 8.270 nan 0.000 0.453 229 T N -1.085 113.473 114.554 0.006 0.000 2.857 229 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 229 T C 1.415 176.104 174.700 -0.018 0.000 1.048 229 T CA 1.790 63.885 62.100 -0.008 0.000 1.139 229 T CB -0.340 68.538 68.868 0.017 0.000 0.874 229 T HN 0.456 nan 8.240 nan 0.000 0.455 230 E N 0.744 120.943 120.200 -0.002 0.000 2.160 230 E HA -0.019 4.330 4.350 -0.001 0.000 0.195 230 E C 2.082 178.667 176.600 -0.025 0.000 0.991 230 E CA 1.034 57.431 56.400 -0.005 0.000 0.810 230 E CB -0.282 29.424 29.700 0.010 0.000 0.742 230 E HN 0.486 nan 8.360 nan 0.000 0.466 231 L N 0.406 121.610 121.223 -0.033 0.000 2.395 231 L HA -0.046 4.293 4.340 -0.001 0.000 0.218 231 L C 0.511 177.306 176.870 -0.126 0.000 1.130 231 L CA 0.464 55.267 54.840 -0.061 0.000 0.826 231 L CB -0.029 42.023 42.059 -0.012 0.000 0.941 231 L HN 0.077 nan 8.230 nan 0.000 0.451 232 K N -0.414 119.900 120.400 -0.143 0.000 3.035 232 K HA -0.263 4.056 4.320 -0.001 0.000 0.262 232 K C 1.077 177.391 176.600 -0.475 0.000 1.024 232 K CA 0.622 56.774 56.287 -0.225 0.000 0.748 232 K CB -1.872 30.524 32.500 -0.174 0.000 1.247 232 K HN 0.387 nan 8.250 nan 0.000 0.482 233 I N 0.842 121.143 120.570 -0.449 0.000 2.264 233 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 233 I C 1.981 177.732 176.117 -0.609 0.000 1.111 233 I CA 1.649 62.529 61.300 -0.701 0.000 1.382 233 I CB 0.072 37.898 38.000 -0.290 0.000 1.060 233 I HN 0.286 nan 8.210 nan 0.000 0.418 234 E N -0.162 119.831 120.200 -0.346 0.000 2.347 234 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 234 E C 1.925 178.371 176.600 -0.257 0.000 1.008 234 E CA 0.616 56.876 56.400 -0.234 0.000 0.852 234 E CB -0.088 29.547 29.700 -0.109 0.000 0.783 234 E HN 0.513 nan 8.360 nan 0.000 0.505 235 Q N 1.597 121.207 119.800 -0.317 0.000 2.197 235 Q HA -0.128 4.211 4.340 -0.001 0.000 0.207 235 Q C 1.078 176.901 176.000 -0.296 0.000 0.984 235 Q CA 1.323 56.970 55.803 -0.259 0.000 0.869 235 Q CB -0.050 28.536 28.738 -0.253 0.000 0.906 235 Q HN 0.170 nan 8.270 nan 0.000 0.426 236 N N 0.103 118.519 118.700 -0.473 0.000 2.295 236 N HA 0.039 4.779 4.740 -0.001 0.000 0.221 236 N C -0.761 174.467 175.510 -0.470 0.000 1.129 236 N CA 0.095 52.862 53.050 -0.470 0.000 0.836 236 N CB 0.257 38.469 38.487 -0.458 0.000 1.040 236 N HN 0.225 nan 8.380 nan 0.000 0.494 237 N N 1.979 120.506 118.700 -0.289 0.000 2.725 237 N HA -0.157 4.582 4.740 -0.001 0.000 0.251 237 N C -0.856 174.591 175.510 -0.105 0.000 1.031 237 N CA 1.231 54.197 53.050 -0.140 0.000 0.720 237 N CB -0.744 37.726 38.487 -0.028 0.000 0.930 237 N HN 0.494 nan 8.380 nan 0.000 0.543 238 E N -0.637 119.461 120.200 -0.170 0.000 2.431 238 E HA 0.762 5.112 4.350 -0.001 0.000 0.268 238 E C -0.035 176.477 176.600 -0.148 0.000 0.953 238 E CA -0.652 55.645 56.400 -0.171 0.000 0.810 238 E CB 1.527 31.085 29.700 -0.236 0.000 1.369 238 E HN 0.133 nan 8.360 nan 0.000 0.440 239 F N -1.752 118.034 119.950 -0.272 0.000 2.713 239 F HA 0.639 5.165 4.527 -0.002 0.000 0.311 239 F C -1.369 174.261 175.800 -0.282 0.000 1.141 239 F CA -1.104 56.705 58.000 -0.319 0.000 0.939 239 F CB 0.851 39.533 39.000 -0.531 0.000 1.325 239 F HN 0.240 nan 8.300 nan 0.000 0.453 240 I N 1.931 122.474 120.570 -0.045 0.000 2.389 240 I HA 0.687 4.857 4.170 -0.001 0.000 0.288 240 I C 0.295 176.357 176.117 -0.093 0.000 0.999 240 I CA -0.657 60.579 61.300 -0.106 0.000 1.129 240 I CB 1.429 39.390 38.000 -0.066 0.000 1.288 240 I HN 0.990 nan 8.210 nan 0.000 0.444 241 G N 4.904 113.614 108.800 -0.151 0.000 3.107 241 G HA2 0.754 4.713 3.960 -0.001 0.000 0.232 241 G HA3 0.754 4.713 3.960 -0.001 0.000 0.232 241 G C -1.300 173.492 174.900 -0.180 0.000 1.339 241 G CA -0.341 44.565 45.100 -0.325 0.000 1.033 241 G HN 0.276 nan 8.290 nan 0.000 0.567 242 F N -0.861 119.305 119.950 0.359 0.000 2.551 242 F HA 0.533 5.060 4.527 -0.001 0.000 0.316 242 F C 0.011 176.012 175.800 0.335 0.000 1.089 242 F CA -1.379 56.787 58.000 0.277 0.000 0.915 242 F CB 2.256 41.344 39.000 0.146 0.000 1.186 242 F HN 0.132 nan 8.300 nan 0.000 0.456 243 V N 3.734 123.915 119.914 0.446 0.000 2.364 243 V HA 0.542 4.661 4.120 -0.001 0.000 0.272 243 V C -0.465 175.746 176.094 0.194 0.000 1.036 243 V CA -0.596 61.861 62.300 0.263 0.000 0.880 243 V CB 1.156 33.097 31.823 0.196 0.000 0.991 243 V HN 0.521 nan 8.190 nan 0.000 0.460 244 V N 4.225 124.230 119.914 0.153 0.000 2.482 244 V HA 0.611 4.730 4.120 -0.001 0.000 0.295 244 V C 0.724 176.856 176.094 0.062 0.000 1.026 244 V CA -0.509 61.843 62.300 0.085 0.000 0.856 244 V CB 1.817 33.698 31.823 0.097 0.000 1.001 244 V HN 0.913 nan 8.190 nan 0.000 0.424 245 G N 2.335 111.155 108.800 0.033 0.000 2.483 245 G HA2 0.322 4.281 3.960 -0.001 0.000 0.248 245 G HA3 0.322 4.281 3.960 -0.001 0.000 0.248 245 G C 1.097 176.030 174.900 0.055 0.000 1.248 245 G CA 0.340 45.463 45.100 0.038 0.000 0.838 245 G HN 0.993 nan 8.290 nan 0.000 0.566 246 S N 0.596 116.337 115.700 0.069 0.000 2.507 246 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 246 S C 1.611 176.324 174.600 0.187 0.000 0.988 246 S CA 1.050 59.315 58.200 0.108 0.000 0.944 246 S CB -0.244 62.999 63.200 0.072 0.000 0.762 246 S HN 0.698 nan 8.310 nan 0.000 0.526 247 N N 1.857 120.640 118.700 0.137 0.000 2.398 247 N HA 0.256 4.995 4.740 -0.001 0.000 0.188 247 N C 0.377 175.875 175.510 -0.019 0.000 1.122 247 N CA 0.538 53.682 53.050 0.158 0.000 0.866 247 N CB -0.171 38.371 38.487 0.091 0.000 0.970 247 N HN 0.491 nan 8.380 nan 0.000 0.462 248 A N 0.253 123.039 122.820 -0.057 0.000 3.219 248 A HA 0.385 4.704 4.320 -0.001 0.000 0.314 248 A C 0.273 177.728 177.584 -0.214 0.000 1.081 248 A CA -0.920 50.971 52.037 -0.242 0.000 0.995 248 A CB -1.083 17.812 19.000 -0.176 0.000 1.067 248 A HN 0.303 nan 8.150 nan 0.000 0.533 249 F N -0.638 119.309 119.950 -0.005 0.000 2.234 249 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 249 F C 1.592 177.399 175.800 0.013 0.000 1.087 249 F CA 1.291 59.295 58.000 0.008 0.000 1.340 249 F CB -0.614 38.396 39.000 0.016 0.000 1.031 249 F HN 0.364 nan 8.300 nan 0.000 0.500 250 E N 0.708 120.794 120.200 -0.191 0.000 2.031 250 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 250 E C 0.927 177.513 176.600 -0.023 0.000 0.994 250 E CA 1.342 57.706 56.400 -0.061 0.000 0.800 250 E CB -0.263 29.352 29.700 -0.142 0.000 0.752 250 E HN 0.434 nan 8.360 nan 0.000 0.447 254 I N 1.841 122.500 120.570 0.148 0.000 2.208 254 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 254 I C 2.173 178.408 176.117 0.197 0.000 1.097 254 I CA 1.596 62.995 61.300 0.165 0.000 1.363 254 I CB -0.203 37.932 38.000 0.225 0.000 1.051 254 I HN 0.227 nan 8.210 nan 0.000 0.413 255 I N 0.205 120.928 120.570 0.255 0.000 2.277 255 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 255 I C 2.702 179.054 176.117 0.391 0.000 1.094 255 I CA 0.893 62.400 61.300 0.345 0.000 1.393 255 I CB -0.306 37.844 38.000 0.252 0.000 1.078 255 I HN 0.089 nan 8.210 nan 0.000 0.417 256 R N 1.456 122.121 120.500 0.274 0.000 2.096 256 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 256 R C 1.873 178.276 176.300 0.170 0.000 1.127 256 R CA 1.674 57.911 56.100 0.228 0.000 0.968 256 R CB -0.582 29.821 30.300 0.171 0.000 0.861 256 R HN 0.317 nan 8.270 nan 0.000 0.440 257 N N 0.419 119.196 118.700 0.129 0.000 2.135 257 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 257 N C 1.426 176.938 175.510 0.003 0.000 1.027 257 N CA 1.340 54.429 53.050 0.065 0.000 0.849 257 N CB -0.283 38.235 38.487 0.051 0.000 1.002 257 N HN 0.259 nan 8.380 nan 0.000 0.425 258 K N -0.454 119.920 120.400 -0.043 0.000 2.097 258 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 258 K C -0.396 175.892 176.600 -0.520 0.000 1.049 258 K CA 1.013 57.105 56.287 -0.325 0.000 0.933 258 K CB 0.056 32.276 32.500 -0.467 0.000 0.717 258 K HN 0.062 nan 8.250 nan 0.000 0.442 259 F N -0.175 119.854 119.950 0.131 0.000 2.564 259 F HA 0.295 4.821 4.527 -0.001 0.000 0.361 259 F C -2.166 173.705 175.800 0.118 0.000 1.161 259 F CA -2.236 55.863 58.000 0.165 0.000 1.198 259 F CB 1.781 40.984 39.000 0.339 0.000 1.424 259 F HN -0.069 nan 8.300 nan 0.000 0.517 260 P HA -0.064 nan 4.420 nan 0.000 0.222 260 P C 0.579 177.905 177.300 0.044 0.000 1.153 260 P CA 1.229 64.384 63.100 0.092 0.000 0.798 260 P CB 0.384 32.110 31.700 0.045 0.000 0.796 261 D N -1.128 119.301 120.400 0.048 0.000 2.363 261 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 261 D C 0.243 176.494 176.300 -0.082 0.000 1.093 261 D CA 0.278 54.253 54.000 -0.043 0.000 0.837 261 D CB 0.063 40.850 40.800 -0.020 0.000 0.948 261 D HN 0.197 nan 8.370 nan 0.000 0.507 262 S N 0.453 116.160 115.700 0.013 0.000 2.549 262 S HA 0.057 4.526 4.470 -0.001 0.000 0.286 262 S C -0.011 174.477 174.600 -0.187 0.000 1.314 262 S CA -0.464 57.702 58.200 -0.058 0.000 1.062 262 S CB 0.264 63.484 63.200 0.034 0.000 0.865 262 S HN 0.049 nan 8.310 nan 0.000 0.498 263 Y N 2.351 122.429 120.300 -0.371 0.000 2.402 263 Y HA 0.425 4.974 4.550 -0.002 0.000 0.333 263 Y C 0.548 176.474 175.900 0.043 0.000 1.076 263 Y CA -0.290 57.600 58.100 -0.351 0.000 1.299 263 Y CB 0.391 38.200 38.460 -1.085 0.000 1.197 263 Y HN 0.526 nan 8.280 nan 0.000 0.517 264 I N 5.002 125.744 120.570 0.286 0.000 2.569 264 I HA 0.308 4.477 4.170 -0.001 0.000 0.296 264 I C -1.120 175.138 176.117 0.236 0.000 1.028 264 I CA -1.131 60.375 61.300 0.344 0.000 1.082 264 I CB 2.140 40.287 38.000 0.246 0.000 1.264 264 I HN 0.379 nan 8.210 nan 0.000 0.429 265 L N 4.721 126.010 121.223 0.109 0.000 2.313 265 L HA 0.523 4.862 4.340 -0.001 0.000 0.283 265 L C -0.449 176.425 176.870 0.007 0.000 1.013 265 L CA 0.287 55.058 54.840 -0.115 0.000 0.816 265 L CB 1.797 43.562 42.059 -0.491 0.000 1.236 265 L HN 0.536 nan 8.230 nan 0.000 0.419 266 S N 6.489 122.189 115.700 0.001 0.000 2.622 266 S HA 0.652 5.121 4.470 -0.001 0.000 0.283 266 S C -2.603 171.998 174.600 0.002 0.000 1.197 266 S CA -1.264 56.950 58.200 0.025 0.000 1.146 266 S CB 0.563 63.787 63.200 0.041 0.000 1.007 266 S HN 0.535 nan 8.310 nan 0.000 0.478 267 P HA 0.569 nan 4.420 nan 0.000 0.278 267 P C 0.674 177.981 177.300 0.011 0.000 1.266 267 P CA 0.105 63.205 63.100 0.001 0.000 0.807 267 P CB 0.693 32.405 31.700 0.020 0.000 1.094 268 G N -0.993 107.807 108.800 0.001 0.000 2.163 268 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.213 268 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.213 268 G C -0.198 174.706 174.900 0.008 0.000 0.991 268 G CA -0.489 44.621 45.100 0.016 0.000 0.653 268 G HN 0.376 nan 8.290 nan 0.000 0.518 269 I N 1.394 121.947 120.570 -0.030 0.000 2.441 269 I HA 0.542 4.712 4.170 -0.001 0.000 0.287 269 I C 1.444 177.519 176.117 -0.069 0.000 1.049 269 I CA 1.842 63.118 61.300 -0.040 0.000 1.381 269 I CB 1.039 38.990 38.000 -0.082 0.000 1.409 269 I HN 1.115 nan 8.210 nan 0.000 0.523 270 G N 4.437 113.252 108.800 0.024 0.000 2.848 270 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.246 270 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.246 270 G C 1.008 175.938 174.900 0.050 0.000 1.374 270 G CA 0.347 45.484 45.100 0.063 0.000 0.982 270 G HN 0.921 nan 8.290 nan 0.000 0.563 271 A N -0.315 122.525 122.820 0.032 0.000 1.971 271 A HA -0.159 4.160 4.320 -0.001 0.000 0.222 271 A C 2.160 179.768 177.584 0.041 0.000 1.182 271 A CA 2.812 54.871 52.037 0.037 0.000 0.649 271 A CB -0.597 18.422 19.000 0.031 0.000 0.818 271 A HN 0.813 nan 8.150 nan 0.000 0.458 272 Q N -1.403 118.419 119.800 0.036 0.000 2.360 272 Q HA 0.087 4.426 4.340 -0.001 0.000 0.202 272 Q C 0.085 176.115 176.000 0.050 0.000 0.915 272 Q CA 0.193 56.022 55.803 0.043 0.000 0.943 272 Q CB -0.048 28.715 28.738 0.042 0.000 1.064 272 Q HN 0.796 nan 8.270 nan 0.000 0.511 273 N N 0.427 119.158 118.700 0.051 0.000 2.740 273 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 273 N C -0.250 175.302 175.510 0.071 0.000 1.062 273 N CA -0.089 52.996 53.050 0.058 0.000 0.704 273 N CB -0.593 37.926 38.487 0.054 0.000 0.968 273 N HN 0.372 nan 8.380 nan 0.000 0.547 274 G N 0.351 109.193 108.800 0.069 0.000 2.569 274 G HA2 0.132 4.091 3.960 -0.001 0.000 0.249 274 G HA3 0.132 4.091 3.960 -0.001 0.000 0.249 274 G C -0.407 174.542 174.900 0.081 0.000 1.216 274 G CA -0.203 44.950 45.100 0.089 0.000 0.845 274 G HN 0.394 nan 8.290 nan 0.000 0.568 275 D N 1.202 121.658 120.400 0.093 0.000 2.396 275 D HA 0.097 4.736 4.640 -0.001 0.000 0.225 275 D C 1.255 177.562 176.300 0.011 0.000 1.121 275 D CA -0.646 53.363 54.000 0.016 0.000 0.853 275 D CB 1.544 42.273 40.800 -0.118 0.000 1.043 275 D HN 0.089 nan 8.370 nan 0.000 0.500 276 L N 6.210 127.446 121.223 0.022 0.000 2.046 276 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 276 L C 1.745 178.605 176.870 -0.018 0.000 1.077 276 L CA 1.650 56.496 54.840 0.010 0.000 0.747 276 L CB -0.934 41.141 42.059 0.027 0.000 0.896 276 L HN 0.570 nan 8.230 nan 0.000 0.432 277 Y N 0.181 120.416 120.300 -0.109 0.000 2.184 277 Y HA -0.197 4.352 4.550 -0.001 0.000 0.290 277 Y C 2.433 178.269 175.900 -0.106 0.000 1.129 277 Y CA 1.926 59.956 58.100 -0.116 0.000 1.144 277 Y CB -0.090 38.297 38.460 -0.122 0.000 0.995 277 Y HN 0.119 nan 8.280 nan 0.000 0.513 278 K N -0.639 119.691 120.400 -0.116 0.000 2.147 278 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 278 K C 1.947 178.483 176.600 -0.107 0.000 1.049 278 K CA 1.694 57.852 56.287 -0.215 0.000 0.936 278 K CB -0.211 31.974 32.500 -0.524 0.000 0.722 278 K HN 0.314 nan 8.250 nan 0.000 0.446 279 T N 1.841 116.365 114.554 -0.050 0.000 2.643 279 T HA -0.100 4.249 4.350 -0.001 0.000 0.264 279 T C 1.846 176.542 174.700 -0.007 0.000 1.045 279 T CA 1.029 63.147 62.100 0.030 0.000 1.155 279 T CB -0.183 68.711 68.868 0.044 0.000 0.863 279 T HN 0.102 nan 8.240 nan 0.000 0.420 280 L N 0.657 121.832 121.223 -0.081 0.000 2.056 280 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 280 L C 2.748 179.620 176.870 0.004 0.000 1.078 280 L CA 1.312 56.127 54.840 -0.041 0.000 0.749 280 L CB -0.440 41.511 42.059 -0.180 0.000 0.901 280 L HN 0.245 nan 8.230 nan 0.000 0.433 281 K N 0.646 120.911 120.400 -0.226 0.000 2.009 281 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 281 K C 1.732 178.312 176.600 -0.033 0.000 1.049 281 K CA 2.049 58.196 56.287 -0.232 0.000 0.929 281 K CB -0.123 32.055 32.500 -0.537 0.000 0.714 281 K HN 0.428 nan 8.250 nan 0.000 0.440 282 N N -0.945 117.749 118.700 -0.009 0.000 2.216 282 N HA -0.085 4.655 4.740 -0.001 0.000 0.183 282 N C 1.529 177.108 175.510 0.115 0.000 1.017 282 N CA 0.849 53.943 53.050 0.072 0.000 0.861 282 N CB 0.010 38.563 38.487 0.110 0.000 0.986 282 N HN 0.286 nan 8.380 nan 0.000 0.428 283 G N -0.374 108.499 108.800 0.121 0.000 3.189 283 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.225 283 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.225 283 G C -0.005 174.986 174.900 0.153 0.000 1.159 283 G CA -0.484 44.698 45.100 0.136 0.000 0.763 283 G HN 0.230 nan 8.290 nan 0.000 0.549 284 Y N 1.775 122.119 120.300 0.074 0.000 2.805 284 Y HA 0.142 4.691 4.550 -0.001 0.000 0.337 284 Y C 0.076 176.015 175.900 0.065 0.000 1.252 284 Y CA 0.272 58.434 58.100 0.103 0.000 1.515 284 Y CB 0.430 38.947 38.460 0.095 0.000 1.305 284 Y HN 0.138 nan 8.280 nan 0.000 0.600 285 N N 4.169 122.451 118.700 -0.697 0.000 2.369 285 N HA 0.090 4.829 4.740 -0.001 0.000 0.287 285 N C -0.002 174.954 175.510 -0.923 0.000 1.067 285 N CA -0.403 52.293 53.050 -0.591 0.000 0.888 285 N CB 1.639 39.944 38.487 -0.304 0.000 1.616 285 N HN 0.831 nan 8.380 nan 0.000 0.482 286 K N 0.816 120.838 120.400 -0.631 0.000 2.160 286 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 286 K C -0.398 175.872 176.600 -0.550 0.000 1.047 286 K CA 1.071 57.079 56.287 -0.466 0.000 0.930 286 K CB 0.054 32.444 32.500 -0.183 0.000 0.720 286 K HN 0.372 nan 8.250 nan 0.000 0.450 287 D N 0.801 120.945 120.400 -0.427 0.000 2.380 287 D HA 0.040 4.679 4.640 -0.001 0.000 0.230 287 D C 0.363 176.506 176.300 -0.262 0.000 1.154 287 D CA -0.313 53.462 54.000 -0.376 0.000 0.859 287 D CB 0.708 41.327 40.800 -0.302 0.000 1.045 287 D HN 0.078 nan 8.370 nan 0.000 0.495 288 Y N 1.864 122.017 120.300 -0.245 0.000 2.181 288 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 288 Y C 2.465 178.304 175.900 -0.101 0.000 1.146 288 Y CA 0.698 58.696 58.100 -0.171 0.000 1.164 288 Y CB -0.415 38.007 38.460 -0.064 0.000 0.982 288 Y HN 0.478 nan 8.280 nan 0.000 0.515 289 E N 1.301 121.536 120.200 0.059 0.000 2.284 289 E HA -0.259 4.090 4.350 -0.001 0.000 0.200 289 E C 1.063 177.633 176.600 -0.049 0.000 1.008 289 E CA 1.505 57.923 56.400 0.030 0.000 0.829 289 E CB -0.551 29.163 29.700 0.025 0.000 0.744 289 E HN 0.446 nan 8.360 nan 0.000 0.491 290 K N 0.136 120.391 120.400 -0.242 0.000 2.525 290 K HA 0.095 4.414 4.320 -0.001 0.000 0.192 290 K C 0.142 176.657 176.600 -0.141 0.000 1.029 290 K CA 0.042 56.069 56.287 -0.433 0.000 1.029 290 K CB 0.135 32.226 32.500 -0.681 0.000 0.814 290 K HN 0.025 nan 8.250 nan 0.000 0.503 291 L N 1.306 122.516 121.223 -0.023 0.000 2.529 291 L HA 0.281 4.620 4.340 -0.001 0.000 0.258 291 L C -1.313 175.591 176.870 0.056 0.000 1.032 291 L CA -0.372 54.493 54.840 0.041 0.000 0.899 291 L CB 1.009 43.098 42.059 0.050 0.000 1.174 291 L HN -0.073 nan 8.230 nan 0.000 0.458 292 L N 4.987 126.240 121.223 0.051 0.000 2.319 292 L HA 0.377 4.717 4.340 -0.001 0.000 0.280 292 L C -0.347 176.519 176.870 -0.007 0.000 1.099 292 L CA -0.377 54.477 54.840 0.023 0.000 0.828 292 L CB 0.825 42.883 42.059 -0.002 0.000 1.150 292 L HN 0.377 nan 8.230 nan 0.000 0.442 293 I N 3.958 124.517 120.570 -0.017 0.000 2.306 293 I HA 0.177 4.346 4.170 -0.001 0.000 0.288 293 I C 0.294 176.365 176.117 -0.077 0.000 1.036 293 I CA -0.339 60.934 61.300 -0.045 0.000 1.221 293 I CB 0.711 38.677 38.000 -0.057 0.000 1.385 293 I HN 0.616 nan 8.210 nan 0.000 0.472 294 N N 6.184 124.835 118.700 -0.081 0.000 2.472 294 N HA 0.374 5.113 4.740 -0.001 0.000 0.277 294 N C -1.360 174.058 175.510 -0.154 0.000 1.081 294 N CA -0.111 52.878 53.050 -0.100 0.000 0.973 294 N CB 1.564 40.013 38.487 -0.063 0.000 1.105 294 N HN 0.248 nan 8.380 nan 0.000 0.470 295 V N 2.726 122.516 119.914 -0.207 0.000 2.483 295 V HA 0.451 4.570 4.120 -0.001 0.000 0.297 295 V C 0.906 176.881 176.094 -0.199 0.000 1.027 295 V CA -0.544 61.581 62.300 -0.292 0.000 0.855 295 V CB 1.361 32.833 31.823 -0.586 0.000 0.995 295 V HN 0.884 nan 8.190 nan 0.000 0.424 296 G N 3.439 112.150 108.800 -0.148 0.000 2.534 296 G HA2 0.102 4.061 3.960 -0.001 0.000 0.224 296 G HA3 0.102 4.061 3.960 -0.001 0.000 0.224 296 G C 1.091 175.946 174.900 -0.076 0.000 1.822 296 G CA -0.117 44.922 45.100 -0.101 0.000 0.805 296 G HN 0.546 nan 8.290 nan 0.000 0.649 297 R N 0.717 121.183 120.500 -0.057 0.000 2.115 297 R HA 0.087 4.426 4.340 -0.001 0.000 0.230 297 R C 2.745 179.054 176.300 0.015 0.000 1.111 297 R CA 1.039 57.130 56.100 -0.014 0.000 0.976 297 R CB -0.298 30.003 30.300 0.001 0.000 0.870 297 R HN 0.336 nan 8.270 nan 0.000 0.445 298 A N 0.604 123.425 122.820 0.002 0.000 2.076 298 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 298 A C 1.930 179.569 177.584 0.092 0.000 1.160 298 A CA 1.229 53.305 52.037 0.066 0.000 0.653 298 A CB -0.277 18.788 19.000 0.108 0.000 0.801 298 A HN 0.224 nan 8.150 nan 0.000 0.455 299 I N -1.268 119.317 120.570 0.025 0.000 2.899 299 I HA -0.093 4.076 4.170 -0.001 0.000 0.257 299 I C 2.693 178.830 176.117 0.033 0.000 1.115 299 I CA 1.295 62.614 61.300 0.032 0.000 1.451 299 I CB -0.308 37.680 38.000 -0.021 0.000 1.251 299 I HN 0.411 nan 8.210 nan 0.000 0.456 300 T N -1.262 113.312 114.554 0.033 0.000 2.881 300 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 300 T C 1.645 176.477 174.700 0.220 0.000 1.068 300 T CA 1.072 63.236 62.100 0.107 0.000 1.131 300 T CB -0.267 68.685 68.868 0.140 0.000 0.871 300 T HN 0.203 nan 8.240 nan 0.000 0.479 301 K N 1.180 121.664 120.400 0.139 0.000 2.404 301 K HA 0.268 4.588 4.320 -0.001 0.000 0.194 301 K C 0.897 177.570 176.600 0.123 0.000 1.023 301 K CA -0.213 56.152 56.287 0.130 0.000 1.094 301 K CB 0.326 32.873 32.500 0.080 0.000 0.841 301 K HN 0.284 nan 8.250 nan 0.000 0.523 302 S N 1.545 117.316 115.700 0.118 0.000 2.564 302 S HA 0.101 4.570 4.470 -0.001 0.000 0.278 302 S C -1.756 172.924 174.600 0.133 0.000 1.333 302 S CA -1.459 56.804 58.200 0.105 0.000 1.048 302 S CB 0.835 64.087 63.200 0.088 0.000 0.900 302 S HN -0.063 nan 8.310 nan 0.000 0.505 303 P HA -0.024 nan 4.420 nan 0.000 0.218 303 P C -0.185 177.202 177.300 0.146 0.000 1.146 303 P CA 1.130 64.304 63.100 0.124 0.000 0.813 303 P CB 0.125 31.873 31.700 0.080 0.000 0.778 304 D N -2.553 117.915 120.400 0.113 0.000 2.429 304 D HA 0.150 4.789 4.640 -0.001 0.000 0.255 304 D C -2.174 174.161 176.300 0.059 0.000 1.257 304 D CA -1.998 52.062 54.000 0.100 0.000 0.890 304 D CB 0.914 41.759 40.800 0.074 0.000 1.267 304 D HN -0.112 nan 8.370 nan 0.000 0.521 305 P HA -0.131 nan 4.420 nan 0.000 0.216 305 P C 1.457 178.752 177.300 -0.009 0.000 1.150 305 P CA 0.926 64.013 63.100 -0.022 0.000 0.837 305 P CB 0.480 32.093 31.700 -0.144 0.000 0.786 306 K N 0.417 120.819 120.400 0.003 0.000 2.001 306 K HA -0.234 4.085 4.320 -0.001 0.000 0.214 306 K C 2.088 178.706 176.600 0.030 0.000 1.050 306 K CA 1.731 58.066 56.287 0.080 0.000 0.934 306 K CB -0.280 32.282 32.500 0.103 0.000 0.718 306 K HN -0.082 nan 8.250 nan 0.000 0.443 307 K N 0.269 120.678 120.400 0.014 0.000 2.057 307 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 307 K C 2.336 178.897 176.600 -0.065 0.000 1.049 307 K CA 1.281 57.551 56.287 -0.029 0.000 0.931 307 K CB -0.249 32.252 32.500 0.002 0.000 0.714 307 K HN 0.155 nan 8.250 nan 0.000 0.440 308 S N 0.885 116.576 115.700 -0.015 0.000 2.382 308 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 308 S C 2.060 176.697 174.600 0.062 0.000 1.027 308 S CA 2.005 60.220 58.200 0.025 0.000 0.991 308 S CB -0.146 63.109 63.200 0.092 0.000 0.823 308 S HN 0.458 nan 8.310 nan 0.000 0.469 309 S N 0.772 116.472 115.700 -0.000 0.000 2.368 309 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 309 S C 1.890 176.303 174.600 -0.311 0.000 1.029 309 S CA 1.244 59.424 58.200 -0.034 0.000 0.988 309 S CB -0.787 62.420 63.200 0.012 0.000 0.838 309 S HN 0.720 nan 8.310 nan 0.000 0.462 310 E N 1.279 121.083 120.200 -0.660 0.000 2.058 310 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 310 E C 2.105 178.535 176.600 -0.283 0.000 0.997 310 E CA 1.284 57.171 56.400 -0.854 0.000 0.801 310 E CB -0.441 28.875 29.700 -0.639 0.000 0.746 310 E HN 0.552 nan 8.360 nan 0.000 0.450 311 S N -0.768 114.804 115.700 -0.214 0.000 2.377 311 S HA -0.241 4.229 4.470 -0.001 0.000 0.224 311 S C 1.828 176.274 174.600 -0.257 0.000 1.042 311 S CA 1.851 59.907 58.200 -0.240 0.000 1.086 311 S CB -0.532 62.472 63.200 -0.327 0.000 0.995 311 S HN 0.458 nan 8.310 nan 0.000 0.428 312 Y N -0.073 120.172 120.300 -0.092 0.000 2.181 312 Y HA -0.089 4.460 4.550 -0.001 0.000 0.288 312 Y C 2.275 178.136 175.900 -0.065 0.000 1.146 312 Y CA 1.602 59.655 58.100 -0.078 0.000 1.164 312 Y CB -0.991 37.430 38.460 -0.066 0.000 0.982 312 Y HN 0.498 nan 8.280 nan 0.000 0.515 313 Y N 1.411 121.691 120.300 -0.033 0.000 2.053 313 Y HA -0.353 4.196 4.550 -0.001 0.000 0.277 313 Y C 2.127 177.995 175.900 -0.053 0.000 1.159 313 Y CA 2.062 60.136 58.100 -0.042 0.000 1.125 313 Y CB -0.744 37.679 38.460 -0.063 0.000 0.969 313 Y HN 0.049 nan 8.280 nan 0.000 0.492 314 N N 0.404 119.046 118.700 -0.097 0.000 2.061 314 N HA -0.220 4.520 4.740 -0.001 0.000 0.193 314 N C 1.805 177.199 175.510 -0.193 0.000 1.030 314 N CA 1.937 54.889 53.050 -0.164 0.000 0.856 314 N CB -0.606 37.842 38.487 -0.064 0.000 1.023 314 N HN 0.583 nan 8.380 nan 0.000 0.424 315 Q N 0.157 119.853 119.800 -0.173 0.000 2.045 315 Q HA -0.119 4.220 4.340 -0.001 0.000 0.206 315 Q C 2.146 178.020 176.000 -0.210 0.000 0.991 315 Q CA 1.288 56.989 55.803 -0.170 0.000 0.851 315 Q CB -0.263 28.376 28.738 -0.166 0.000 0.911 315 Q HN 0.425 nan 8.270 nan 0.000 0.418 316 I N 0.469 120.884 120.570 -0.259 0.000 2.163 316 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 316 I C 2.202 178.036 176.117 -0.472 0.000 1.085 316 I CA 1.164 62.199 61.300 -0.441 0.000 1.347 316 I CB -0.299 37.451 38.000 -0.416 0.000 1.044 316 I HN 0.225 nan 8.210 nan 0.000 0.408 317 I N 0.183 120.549 120.570 -0.340 0.000 2.399 317 I HA -0.309 3.860 4.170 -0.001 0.000 0.254 317 I C 2.539 178.612 176.117 -0.073 0.000 1.146 317 I CA 1.147 62.339 61.300 -0.180 0.000 1.412 317 I CB -0.316 37.521 38.000 -0.271 0.000 1.076 317 I HN 0.395 nan 8.210 nan 0.000 0.432 318 Q N 0.207 119.934 119.800 -0.122 0.000 2.107 318 Q HA 0.017 4.356 4.340 -0.001 0.000 0.195 318 Q C 2.386 178.363 176.000 -0.038 0.000 0.964 318 Q CA 1.168 56.933 55.803 -0.064 0.000 0.833 318 Q CB -0.207 28.484 28.738 -0.077 0.000 0.910 318 Q HN 0.491 nan 8.270 nan 0.000 0.465 319 I N 0.530 121.042 120.570 -0.097 0.000 2.248 319 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 319 I C 2.120 178.244 176.117 0.013 0.000 1.107 319 I CA 1.391 62.665 61.300 -0.044 0.000 1.373 319 I CB -0.307 37.612 38.000 -0.135 0.000 1.055 319 I HN 0.106 nan 8.210 nan 0.000 0.418 320 F N 0.769 120.696 119.950 -0.037 0.000 2.146 320 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 320 F C 2.154 177.951 175.800 -0.004 0.000 1.096 320 F CA 0.807 58.795 58.000 -0.020 0.000 1.275 320 F CB -0.128 38.857 39.000 -0.025 0.000 1.008 320 F HN -0.077 nan 8.300 nan 0.000 0.480 321 K N 0.187 120.699 120.400 0.186 0.000 2.569 321 K HA -0.012 4.307 4.320 -0.001 0.000 0.193 321 K C -0.472 176.168 176.600 0.066 0.000 1.026 321 K CA 0.226 56.575 56.287 0.103 0.000 1.093 321 K CB -0.171 32.373 32.500 0.073 0.000 0.849 321 K HN 0.201 nan 8.250 nan 0.000 0.509 322 D N 0.000 120.448 120.400 0.080 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.042 54.000 0.071 0.000 0.868 322 D CB 0.000 40.859 40.800 0.098 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683