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 2ipg_1_B DATA FIRST_RESID 5 DATA SEQUENCE CHCVILNDGN FIPVLGFGTA LPLECPASKA KELTKIAIDA GFHHFDSASV DATA SEQUENCE YNTEDHVGEA IRSKIADGTV RREDIFYTSK VWCTSLHPEL VRASLERSLQ DATA SEQUENCE KLQFDYVDLY LIHYPMALKP GEENFPVDEH GKLIFDRVDL CATWEAMEKC DATA SEQUENCE KDAGLTKSIG VSNFNYRQLE MILNKPGLKY KPVCNQVECH PYLNQMKLLD DATA SEQUENCE FCKSKDIVLV AYGVLGTQRY GGWVDQNSPV LLDEPVLGSM AKKYNRTPAL DATA SEQUENCE IALRYQLQRG IVVLNTSLKE ERIKENMQVF EFQLSSEDMK VLDGLNRNMR DATA SEQUENCE YIPAAIFKGH PNWPFLDEY 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.854 174.990 -0.227 0.000 1.270 5 C CA 0.000 58.889 59.018 -0.215 0.000 1.963 5 C CB 0.000 27.670 27.740 -0.116 0.000 2.134 6 H N 2.813 121.776 119.070 -0.177 0.000 3.198 6 H HA 0.309 4.865 4.556 -0.000 0.000 0.255 6 H C 0.523 175.816 175.328 -0.058 0.000 1.729 6 H CA 0.600 56.512 56.048 -0.227 0.000 1.495 6 H CB -0.297 29.101 29.762 -0.606 0.000 1.807 6 H HN 0.659 nan 8.280 nan 0.000 0.554 7 C N 1.677 121.021 119.300 0.074 0.000 2.719 7 C HA 0.640 5.100 4.460 -0.000 0.000 0.327 7 C C 0.315 175.354 174.990 0.082 0.000 1.238 7 C CA -0.771 58.310 59.018 0.105 0.000 1.727 7 C CB 1.944 29.805 27.740 0.202 0.000 2.256 7 C HN 0.585 nan 8.230 nan 0.000 0.489 8 V N -0.023 119.898 119.914 0.012 0.000 3.001 8 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 8 V C -0.737 175.233 176.094 -0.208 0.000 1.099 8 V CA -0.692 61.566 62.300 -0.071 0.000 0.989 8 V CB 1.650 33.436 31.823 -0.062 0.000 1.040 8 V HN 0.732 nan 8.190 nan 0.000 0.434 9 I N 2.863 123.243 120.570 -0.318 0.000 2.353 9 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 9 I C -0.045 175.913 176.117 -0.264 0.000 0.992 9 I CA -0.441 60.562 61.300 -0.494 0.000 1.268 9 I CB 1.408 39.040 38.000 -0.614 0.000 1.387 9 I HN 0.480 nan 8.210 nan 0.000 0.478 10 L N 4.985 126.084 121.223 -0.206 0.000 2.456 10 L HA 0.176 4.516 4.340 -0.000 0.000 0.257 10 L C 1.347 178.168 176.870 -0.081 0.000 1.162 10 L CA -0.498 54.286 54.840 -0.093 0.000 0.808 10 L CB 0.424 42.474 42.059 -0.016 0.000 1.136 10 L HN 0.677 nan 8.230 nan 0.000 0.466 11 N N -0.090 118.587 118.700 -0.038 0.000 2.573 11 N HA -0.186 4.554 4.740 -0.000 0.000 0.187 11 N C 0.560 176.073 175.510 0.005 0.000 1.107 11 N CA 0.896 53.933 53.050 -0.021 0.000 0.918 11 N CB -0.377 38.108 38.487 -0.003 0.000 0.966 11 N HN 0.677 nan 8.380 nan 0.000 0.448 12 D N -2.547 117.856 120.400 0.004 0.000 2.395 12 D HA 0.216 4.856 4.640 -0.000 0.000 0.213 12 D C 1.232 177.530 176.300 -0.004 0.000 1.110 12 D CA 0.098 54.104 54.000 0.011 0.000 0.835 12 D CB -0.248 40.541 40.800 -0.019 0.000 0.965 12 D HN 0.263 nan 8.370 nan 0.000 0.505 13 G N 0.208 108.990 108.800 -0.030 0.000 2.241 13 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 13 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 13 G C 0.214 175.108 174.900 -0.010 0.000 0.998 13 G CA -0.158 44.922 45.100 -0.033 0.000 0.621 13 G HN 0.402 nan 8.290 nan 0.000 0.519 14 N N 0.334 119.055 118.700 0.035 0.000 2.503 14 N HA 0.518 5.258 4.740 -0.000 0.000 0.267 14 N C -0.439 175.143 175.510 0.121 0.000 1.214 14 N CA 0.297 53.449 53.050 0.169 0.000 0.959 14 N CB 0.356 38.946 38.487 0.172 0.000 1.142 14 N HN 0.078 nan 8.380 nan 0.000 0.455 15 F N 0.981 120.987 119.950 0.093 0.000 2.399 15 F HA 0.510 5.037 4.527 -0.000 0.000 0.334 15 F C 0.733 176.557 175.800 0.040 0.000 1.097 15 F CA -0.710 57.319 58.000 0.049 0.000 1.076 15 F CB 0.984 39.999 39.000 0.024 0.000 1.162 15 F HN 0.195 nan 8.300 nan 0.000 0.495 16 I N 4.635 125.195 120.570 -0.016 0.000 2.533 16 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 16 I C -2.778 173.189 176.117 -0.250 0.000 1.056 16 I CA -2.699 58.309 61.300 -0.487 0.000 1.057 16 I CB 2.474 40.016 38.000 -0.762 0.000 1.240 16 I HN 0.273 nan 8.210 nan 0.000 0.423 17 P HA 0.024 nan 4.420 nan 0.000 0.271 17 P C 0.843 178.213 177.300 0.117 0.000 1.216 17 P CA -0.311 62.819 63.100 0.050 0.000 0.771 17 P CB 0.878 32.681 31.700 0.172 0.000 0.864 18 V N 1.647 121.652 119.914 0.152 0.000 2.970 18 V HA -0.006 4.114 4.120 -0.000 0.000 0.260 18 V C 0.623 176.808 176.094 0.151 0.000 1.100 18 V CA 1.110 63.497 62.300 0.145 0.000 1.122 18 V CB -0.862 31.053 31.823 0.154 0.000 0.721 18 V HN 0.291 nan 8.190 nan 0.000 0.483 19 L N 1.911 123.253 121.223 0.198 0.000 2.343 19 L HA 0.931 5.270 4.340 -0.000 0.000 0.278 19 L C 0.073 177.007 176.870 0.107 0.000 0.996 19 L CA -0.015 54.889 54.840 0.106 0.000 0.831 19 L CB 0.919 43.008 42.059 0.050 0.000 1.232 19 L HN 0.191 nan 8.230 nan 0.000 0.413 20 G N 3.177 111.938 108.800 -0.064 0.000 2.498 20 G HA2 0.485 4.445 3.960 -0.000 0.000 0.312 20 G HA3 0.485 4.445 3.960 -0.000 0.000 0.312 20 G C -1.802 173.045 174.900 -0.088 0.000 1.230 20 G CA -0.529 44.365 45.100 -0.344 0.000 0.968 20 G HN 0.437 nan 8.290 nan 0.000 0.481 21 F N 1.681 121.408 119.950 -0.372 0.000 2.404 21 F HA 0.628 5.155 4.527 -0.000 0.000 0.354 21 F C 0.665 176.333 175.800 -0.219 0.000 1.122 21 F CA -0.842 56.883 58.000 -0.458 0.000 1.080 21 F CB 1.401 39.885 39.000 -0.860 0.000 1.131 21 F HN 0.560 nan 8.300 nan 0.000 0.471 22 G N 2.658 110.986 108.800 -0.787 0.000 2.390 22 G HA2 0.368 4.328 3.960 -0.000 0.000 0.270 22 G HA3 0.368 4.328 3.960 -0.000 0.000 0.270 22 G C 0.418 174.982 174.900 -0.560 0.000 1.211 22 G CA -0.031 44.771 45.100 -0.497 0.000 0.842 22 G HN 0.819 nan 8.290 nan 0.000 0.519 23 T N -1.037 113.427 114.554 -0.150 0.000 3.134 23 T HA 0.525 4.875 4.350 -0.000 0.000 0.260 23 T C 0.938 175.569 174.700 -0.115 0.000 1.027 23 T CA 0.321 62.416 62.100 -0.009 0.000 0.913 23 T CB 0.331 69.344 68.868 0.242 0.000 1.046 23 T HN 0.749 nan 8.240 nan 0.000 0.553 24 A N 1.750 124.333 122.820 -0.394 0.000 2.401 24 A HA 0.714 5.033 4.320 -0.000 0.000 0.259 24 A C -0.174 177.248 177.584 -0.270 0.000 1.103 24 A CA -0.528 51.099 52.037 -0.684 0.000 0.789 24 A CB 0.203 18.486 19.000 -1.194 0.000 1.035 24 A HN 0.614 nan 8.150 nan 0.000 0.491 25 L N 2.787 123.918 121.223 -0.155 0.000 2.354 25 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 25 L C -2.314 174.582 176.870 0.042 0.000 1.005 25 L CA -2.208 52.608 54.840 -0.040 0.000 0.819 25 L CB 2.091 44.132 42.059 -0.030 0.000 1.311 25 L HN 0.449 nan 8.230 nan 0.000 0.423 26 P HA -0.031 nan 4.420 nan 0.000 0.267 26 P C 0.536 177.869 177.300 0.054 0.000 1.200 26 P CA -0.337 62.796 63.100 0.055 0.000 0.772 26 P CB 0.634 32.299 31.700 -0.058 0.000 0.855 27 L N 3.299 124.573 121.223 0.086 0.000 2.129 27 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 27 L C 1.424 178.311 176.870 0.028 0.000 1.087 27 L CA 2.028 56.900 54.840 0.055 0.000 0.757 27 L CB -0.952 41.149 42.059 0.070 0.000 0.896 27 L HN 0.327 nan 8.230 nan 0.000 0.434 28 E N -1.320 118.892 120.200 0.019 0.000 2.516 28 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 28 E C 0.362 176.959 176.600 -0.005 0.000 1.069 28 E CA 0.178 56.581 56.400 0.005 0.000 0.876 28 E CB -0.507 29.192 29.700 -0.002 0.000 0.843 28 E HN 0.396 nan 8.360 nan 0.000 0.530 29 C N 2.478 121.774 119.300 -0.006 0.000 2.358 29 C HA 0.417 4.877 4.460 -0.000 0.000 0.342 29 C C -2.067 172.911 174.990 -0.021 0.000 1.234 29 C CA -1.839 57.169 59.018 -0.016 0.000 1.969 29 C CB 0.866 28.594 27.740 -0.020 0.000 2.346 29 C HN 0.251 nan 8.230 nan 0.000 0.525 30 P HA 0.169 nan 4.420 nan 0.000 0.276 30 P C 0.348 177.592 177.300 -0.093 0.000 1.230 30 P CA 0.243 63.312 63.100 -0.051 0.000 0.776 30 P CB 0.828 32.495 31.700 -0.055 0.000 0.888 31 A N 3.997 126.757 122.820 -0.099 0.000 1.927 31 A HA -0.251 4.068 4.320 -0.000 0.000 0.220 31 A C 2.248 179.544 177.584 -0.481 0.000 1.185 31 A CA 2.658 54.602 52.037 -0.155 0.000 0.639 31 A CB -1.755 17.238 19.000 -0.012 0.000 0.820 31 A HN 0.690 nan 8.150 nan 0.000 0.451 32 S N -0.323 114.985 115.700 -0.654 0.000 2.465 32 S HA -0.219 4.250 4.470 -0.000 0.000 0.241 32 S C 1.708 176.135 174.600 -0.287 0.000 1.000 32 S CA 1.724 59.505 58.200 -0.698 0.000 0.964 32 S CB -0.316 62.685 63.200 -0.332 0.000 0.763 32 S HN 0.539 nan 8.310 nan 0.000 0.512 33 K N 2.296 122.589 120.400 -0.178 0.000 2.152 33 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 33 K C 2.098 178.684 176.600 -0.024 0.000 1.048 33 K CA 1.251 57.494 56.287 -0.072 0.000 0.933 33 K CB -1.013 31.459 32.500 -0.045 0.000 0.721 33 K HN 0.443 nan 8.250 nan 0.000 0.447 34 A N 0.861 123.668 122.820 -0.022 0.000 1.978 34 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 34 A C 2.096 179.735 177.584 0.092 0.000 1.170 34 A CA 1.941 54.026 52.037 0.078 0.000 0.636 34 A CB -0.552 18.519 19.000 0.118 0.000 0.810 34 A HN 0.432 nan 8.150 nan 0.000 0.448 35 K N -0.537 119.895 120.400 0.054 0.000 2.026 35 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 35 K C 2.060 178.673 176.600 0.022 0.000 1.048 35 K CA 1.767 58.088 56.287 0.055 0.000 0.929 35 K CB -0.143 32.398 32.500 0.068 0.000 0.713 35 K HN 0.355 nan 8.250 nan 0.000 0.439 36 E N 0.948 121.153 120.200 0.008 0.000 2.106 36 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 36 E C 1.935 178.529 176.600 -0.010 0.000 0.984 36 E CA 1.129 57.527 56.400 -0.003 0.000 0.806 36 E CB -0.181 29.514 29.700 -0.008 0.000 0.750 36 E HN 0.356 nan 8.360 nan 0.000 0.458 37 L N -0.122 121.112 121.223 0.017 0.000 2.083 37 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 37 L C 2.337 179.144 176.870 -0.105 0.000 1.083 37 L CA 1.600 56.440 54.840 -0.001 0.000 0.752 37 L CB -0.573 41.587 42.059 0.168 0.000 0.899 37 L HN 0.182 nan 8.230 nan 0.000 0.433 38 T N -0.553 114.009 114.554 0.015 0.000 2.777 38 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 38 T C 1.919 176.576 174.700 -0.071 0.000 1.040 38 T CA 1.118 63.215 62.100 -0.004 0.000 1.141 38 T CB -0.031 68.803 68.868 -0.056 0.000 0.868 38 T HN 0.279 nan 8.240 nan 0.000 0.444 39 K N 0.609 120.975 120.400 -0.057 0.000 2.057 39 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 39 K C 2.227 178.807 176.600 -0.033 0.000 1.049 39 K CA 1.093 57.358 56.287 -0.038 0.000 0.931 39 K CB -0.295 32.192 32.500 -0.023 0.000 0.714 39 K HN 0.330 nan 8.250 nan 0.000 0.440 40 I N 0.990 121.520 120.570 -0.067 0.000 2.226 40 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 40 I C 2.526 178.585 176.117 -0.097 0.000 1.100 40 I CA 1.049 62.304 61.300 -0.075 0.000 1.374 40 I CB -0.412 37.530 38.000 -0.097 0.000 1.057 40 I HN 0.152 nan 8.210 nan 0.000 0.413 41 A N 1.060 123.737 122.820 -0.238 0.000 1.902 41 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 41 A C 2.302 179.974 177.584 0.147 0.000 1.181 41 A CA 1.461 53.317 52.037 -0.302 0.000 0.623 41 A CB -0.769 17.693 19.000 -0.896 0.000 0.818 41 A HN 0.371 nan 8.150 nan 0.000 0.443 42 I N -0.143 120.549 120.570 0.204 0.000 2.179 42 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 42 I C 1.707 177.883 176.117 0.099 0.000 1.088 42 I CA 1.517 62.942 61.300 0.209 0.000 1.357 42 I CB -0.446 37.630 38.000 0.127 0.000 1.051 42 I HN 0.249 nan 8.210 nan 0.000 0.409 43 D N 1.013 121.453 120.400 0.066 0.000 2.218 43 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 43 D C 2.071 178.409 176.300 0.064 0.000 0.976 43 D CA 1.277 55.307 54.000 0.050 0.000 0.853 43 D CB -0.030 40.789 40.800 0.032 0.000 0.939 43 D HN 0.348 nan 8.370 nan 0.000 0.481 44 A N -0.408 122.473 122.820 0.102 0.000 2.167 44 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 44 A C 1.760 179.408 177.584 0.108 0.000 1.151 44 A CA 1.264 53.382 52.037 0.136 0.000 0.735 44 A CB 0.026 19.160 19.000 0.224 0.000 0.802 44 A HN 0.270 nan 8.150 nan 0.000 0.467 45 G N -2.494 106.347 108.800 0.069 0.000 2.154 45 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.186 45 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.186 45 G C -0.120 174.654 174.900 -0.210 0.000 1.000 45 G CA -0.263 44.797 45.100 -0.068 0.000 0.664 45 G HN 0.229 nan 8.290 nan 0.000 0.513 46 F N 1.105 120.963 119.950 -0.154 0.000 2.412 46 F HA 0.601 5.128 4.527 0.000 0.000 0.348 46 F C 1.542 177.236 175.800 -0.176 0.000 1.102 46 F CA 0.001 57.906 58.000 -0.159 0.000 1.196 46 F CB 0.903 39.741 39.000 -0.270 0.000 1.144 46 F HN 0.079 nan 8.300 nan 0.000 0.541 47 H N 0.334 119.588 119.070 0.306 0.000 3.255 47 H HA 0.052 4.608 4.556 -0.000 0.000 0.256 47 H C -0.259 175.376 175.328 0.511 0.000 1.049 47 H CA 0.121 56.420 56.048 0.418 0.000 1.202 47 H CB 0.311 30.238 29.762 0.275 0.000 1.497 47 H HN 0.592 nan 8.280 nan 0.000 0.503 48 H N -0.244 118.995 119.070 0.281 0.000 2.519 48 H HA 0.322 4.877 4.556 -0.000 0.000 0.316 48 H C -1.280 174.044 175.328 -0.006 0.000 1.065 48 H CA -0.494 55.719 56.048 0.275 0.000 1.264 48 H CB 0.458 30.304 29.762 0.140 0.000 1.413 48 H HN -0.154 nan 8.280 nan 0.000 0.465 49 F N 3.204 123.578 119.950 0.708 0.000 2.529 49 F HA 0.152 4.678 4.527 -0.000 0.000 0.320 49 F C -0.272 175.700 175.800 0.286 0.000 1.118 49 F CA -0.873 57.391 58.000 0.440 0.000 0.915 49 F CB 1.920 41.188 39.000 0.446 0.000 1.161 49 F HN 0.600 nan 8.300 nan 0.000 0.445 50 D N 1.760 122.301 120.400 0.235 0.000 2.256 50 D HA 0.566 5.206 4.640 -0.000 0.000 0.240 50 D C -0.685 175.673 176.300 0.096 0.000 1.062 50 D CA 0.109 54.174 54.000 0.109 0.000 0.832 50 D CB 1.304 42.137 40.800 0.055 0.000 1.135 50 D HN 0.444 nan 8.370 nan 0.000 0.484 51 S N 2.112 117.786 115.700 -0.044 0.000 2.851 51 S HA 0.959 5.429 4.470 -0.000 0.000 0.313 51 S C -1.728 172.708 174.600 -0.273 0.000 1.163 51 S CA -0.200 58.035 58.200 0.057 0.000 0.850 51 S CB 1.227 64.478 63.200 0.085 0.000 1.245 51 S HN 0.761 nan 8.310 nan 0.000 0.558 52 A N 0.278 122.805 122.820 -0.489 0.000 2.597 52 A HA 0.586 4.906 4.320 -0.000 0.000 0.292 52 A C 0.605 177.987 177.584 -0.336 0.000 1.057 52 A CA 0.207 51.866 52.037 -0.630 0.000 0.674 52 A CB 0.390 18.613 19.000 -1.295 0.000 1.278 52 A HN 1.348 nan 8.150 nan 0.000 0.416 53 S N 0.174 115.801 115.700 -0.122 0.000 2.399 53 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 53 S C 1.597 176.149 174.600 -0.079 0.000 1.022 53 S CA 1.777 59.966 58.200 -0.018 0.000 0.983 53 S CB -0.440 62.813 63.200 0.088 0.000 0.803 53 S HN 1.637 nan 8.310 nan 0.000 0.480 54 V N 0.838 120.632 119.914 -0.200 0.000 2.970 54 V HA -0.005 4.115 4.120 -0.000 0.000 0.260 54 V C 1.631 177.704 176.094 -0.035 0.000 1.100 54 V CA 1.018 63.137 62.300 -0.302 0.000 1.122 54 V CB -0.840 30.507 31.823 -0.794 0.000 0.721 54 V HN 0.705 nan 8.190 nan 0.000 0.483 55 Y N 0.178 120.430 120.300 -0.080 0.000 2.439 55 Y HA -0.026 4.523 4.550 -0.000 0.000 0.292 55 Y C 1.558 177.453 175.900 -0.009 0.000 1.130 55 Y CA 0.127 58.193 58.100 -0.056 0.000 1.254 55 Y CB 0.055 38.498 38.460 -0.028 0.000 1.000 55 Y HN 0.351 nan 8.280 nan 0.000 0.554 56 N N 0.295 119.087 118.700 0.153 0.000 2.725 56 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 56 N C 0.559 176.173 175.510 0.174 0.000 1.103 56 N CA 1.458 54.580 53.050 0.121 0.000 0.707 56 N CB -1.675 36.872 38.487 0.100 0.000 1.043 56 N HN 0.579 nan 8.380 nan 0.000 0.553 57 T N -5.018 109.658 114.554 0.204 0.000 3.058 57 T HA 0.190 4.540 4.350 -0.000 0.000 0.278 57 T C 1.240 176.056 174.700 0.192 0.000 0.974 57 T CA -0.183 62.069 62.100 0.254 0.000 0.893 57 T CB 0.630 69.632 68.868 0.223 0.000 1.138 57 T HN 0.115 nan 8.240 nan 0.000 0.529 58 E N 2.393 122.671 120.200 0.129 0.000 2.070 58 E HA -0.220 4.129 4.350 -0.000 0.000 0.197 58 E C 1.910 178.458 176.600 -0.086 0.000 1.004 58 E CA 1.795 58.236 56.400 0.069 0.000 0.805 58 E CB -0.132 29.602 29.700 0.056 0.000 0.744 58 E HN 0.764 nan 8.360 nan 0.000 0.451 59 D N 0.520 120.825 120.400 -0.158 0.000 2.117 59 D HA -0.219 4.420 4.640 -0.000 0.000 0.197 59 D C 1.716 177.847 176.300 -0.283 0.000 0.987 59 D CA 1.367 55.200 54.000 -0.279 0.000 0.829 59 D CB -0.725 39.869 40.800 -0.344 0.000 0.961 59 D HN 0.341 nan 8.370 nan 0.000 0.460 60 H N 0.384 119.431 119.070 -0.038 0.000 2.357 60 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 60 H C 2.545 177.852 175.328 -0.036 0.000 1.082 60 H CA 1.071 57.104 56.048 -0.025 0.000 1.342 60 H CB -0.173 29.593 29.762 0.006 0.000 1.389 60 H HN 0.109 nan 8.280 nan 0.000 0.511 61 V N 0.609 120.578 119.914 0.092 0.000 2.343 61 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 61 V C 2.779 178.815 176.094 -0.097 0.000 1.051 61 V CA 1.778 64.105 62.300 0.046 0.000 1.036 61 V CB -1.090 30.832 31.823 0.166 0.000 0.654 61 V HN 0.514 nan 8.190 nan 0.000 0.451 62 G N -0.793 107.863 108.800 -0.240 0.000 2.432 62 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 62 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 62 G C 1.529 176.305 174.900 -0.207 0.000 1.135 62 G CA 0.933 45.764 45.100 -0.449 0.000 0.767 62 G HN 0.578 nan 8.290 nan 0.000 0.550 63 E N 0.330 120.451 120.200 -0.132 0.000 2.072 63 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 63 E C 2.778 179.360 176.600 -0.031 0.000 0.985 63 E CA 0.894 57.257 56.400 -0.063 0.000 0.801 63 E CB -0.195 29.484 29.700 -0.034 0.000 0.750 63 E HN 0.342 nan 8.360 nan 0.000 0.452 64 A N 1.041 123.841 122.820 -0.033 0.000 1.873 64 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 64 A C 2.152 179.707 177.584 -0.049 0.000 1.186 64 A CA 1.224 53.239 52.037 -0.038 0.000 0.616 64 A CB -0.582 18.387 19.000 -0.053 0.000 0.823 64 A HN 0.308 nan 8.150 nan 0.000 0.442 65 I N -0.935 119.599 120.570 -0.060 0.000 2.179 65 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 65 I C 2.752 178.895 176.117 0.044 0.000 1.088 65 I CA 1.404 62.696 61.300 -0.014 0.000 1.357 65 I CB -0.385 37.667 38.000 0.088 0.000 1.051 65 I HN 0.286 nan 8.210 nan 0.000 0.409 66 R N 0.054 120.600 120.500 0.077 0.000 2.120 66 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 66 R C 2.523 178.838 176.300 0.026 0.000 1.123 66 R CA 1.535 57.677 56.100 0.070 0.000 0.975 66 R CB -0.365 29.980 30.300 0.075 0.000 0.866 66 R HN 0.299 nan 8.270 nan 0.000 0.446 67 S N 0.602 116.309 115.700 0.012 0.000 2.387 67 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 67 S C 1.714 176.319 174.600 0.009 0.000 1.026 67 S CA 1.008 59.212 58.200 0.006 0.000 0.972 67 S CB 0.128 63.329 63.200 0.001 0.000 0.814 67 S HN 0.094 nan 8.310 nan 0.000 0.477 68 K N 0.890 121.295 120.400 0.009 0.000 2.288 68 K HA 0.188 4.507 4.320 -0.000 0.000 0.201 68 K C 1.827 178.442 176.600 0.024 0.000 1.048 68 K CA 0.591 56.888 56.287 0.017 0.000 0.956 68 K CB -0.336 32.174 32.500 0.018 0.000 0.746 68 K HN 0.510 nan 8.250 nan 0.000 0.461 69 I N 0.326 120.908 120.570 0.019 0.000 2.400 69 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 69 I C 2.305 178.428 176.117 0.010 0.000 1.109 69 I CA 0.596 61.904 61.300 0.014 0.000 1.425 69 I CB -0.300 37.699 38.000 -0.002 0.000 1.094 69 I HN -0.042 nan 8.210 nan 0.000 0.425 70 A N 1.584 124.409 122.820 0.010 0.000 1.940 70 A HA -0.263 4.056 4.320 -0.000 0.000 0.219 70 A C 1.658 179.247 177.584 0.008 0.000 1.176 70 A CA 2.361 54.402 52.037 0.007 0.000 0.631 70 A CB -0.760 18.244 19.000 0.007 0.000 0.814 70 A HN 0.609 nan 8.150 nan 0.000 0.446 71 D N -2.770 117.636 120.400 0.011 0.000 2.328 71 D HA 0.338 4.978 4.640 -0.000 0.000 0.221 71 D C 1.065 177.373 176.300 0.015 0.000 1.072 71 D CA 0.774 54.781 54.000 0.012 0.000 0.850 71 D CB -0.461 40.346 40.800 0.012 0.000 0.922 71 D HN 0.747 nan 8.370 nan 0.000 0.516 72 G N -0.535 108.275 108.800 0.016 0.000 2.148 72 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.254 72 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.254 72 G C 1.139 176.057 174.900 0.030 0.000 0.981 72 G CA 0.691 45.802 45.100 0.020 0.000 0.670 72 G HN 0.352 nan 8.290 nan 0.000 0.528 73 T N -0.891 113.685 114.554 0.036 0.000 2.777 73 T HA 0.267 4.617 4.350 -0.000 0.000 0.266 73 T C 1.328 176.073 174.700 0.076 0.000 1.040 73 T CA 2.006 64.137 62.100 0.050 0.000 1.141 73 T CB -0.088 68.809 68.868 0.048 0.000 0.868 73 T HN 1.603 nan 8.240 nan 0.000 0.444 74 V N -1.815 118.146 119.914 0.077 0.000 3.206 74 V HA 0.709 4.828 4.120 -0.000 0.000 0.305 74 V C -1.433 174.700 176.094 0.065 0.000 1.257 74 V CA -1.688 60.677 62.300 0.107 0.000 1.057 74 V CB 2.426 34.355 31.823 0.177 0.000 1.075 74 V HN -0.000 nan 8.190 nan 0.000 0.443 75 R N 0.037 120.572 120.500 0.059 0.000 2.732 75 R HA 0.590 4.930 4.340 -0.000 0.000 0.278 75 R C 0.817 177.123 176.300 0.010 0.000 0.976 75 R CA -0.922 55.190 56.100 0.020 0.000 0.963 75 R CB 1.660 31.965 30.300 0.007 0.000 1.150 75 R HN 0.851 nan 8.270 nan 0.000 0.478 76 R N 2.012 122.487 120.500 -0.042 0.000 2.117 76 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 76 R C 1.570 177.858 176.300 -0.021 0.000 1.143 76 R CA 2.399 58.434 56.100 -0.110 0.000 0.968 76 R CB -0.209 29.977 30.300 -0.190 0.000 0.863 76 R HN 0.816 nan 8.270 nan 0.000 0.444 77 E N -0.909 119.303 120.200 0.021 0.000 2.338 77 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 77 E C 0.510 177.136 176.600 0.042 0.000 1.007 77 E CA 1.384 57.812 56.400 0.046 0.000 0.849 77 E CB -0.086 29.618 29.700 0.008 0.000 0.774 77 E HN 0.339 nan 8.360 nan 0.000 0.506 78 D N 0.387 120.810 120.400 0.039 0.000 2.348 78 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 78 D C 0.308 176.699 176.300 0.151 0.000 0.998 78 D CA 0.237 54.247 54.000 0.017 0.000 0.873 78 D CB 0.400 41.196 40.800 -0.007 0.000 0.925 78 D HN 0.195 nan 8.370 nan 0.000 0.524 79 I N 0.914 121.609 120.570 0.208 0.000 2.385 79 I HA 0.202 4.372 4.170 -0.000 0.000 0.294 79 I C -0.401 175.923 176.117 0.345 0.000 0.988 79 I CA -0.743 60.763 61.300 0.344 0.000 1.265 79 I CB 0.969 39.126 38.000 0.260 0.000 1.388 79 I HN -0.212 nan 8.210 nan 0.000 0.480 80 F N 8.120 128.266 119.950 0.327 0.000 2.347 80 F HA 0.348 4.875 4.527 -0.000 0.000 0.366 80 F C -0.891 175.128 175.800 0.364 0.000 1.107 80 F CA -0.706 57.436 58.000 0.237 0.000 1.058 80 F CB 0.703 39.746 39.000 0.071 0.000 1.236 80 F HN 0.340 nan 8.300 nan 0.000 0.456 81 Y N 4.810 125.173 120.300 0.104 0.000 2.352 81 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 81 Y C -0.641 175.346 175.900 0.145 0.000 0.992 81 Y CA -0.418 57.840 58.100 0.262 0.000 1.100 81 Y CB 1.389 40.013 38.460 0.273 0.000 1.192 81 Y HN 0.519 nan 8.280 nan 0.000 0.458 82 T N 4.665 119.026 114.554 -0.321 0.000 2.829 82 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 82 T C -0.950 173.519 174.700 -0.384 0.000 0.999 82 T CA -0.654 61.349 62.100 -0.161 0.000 0.983 82 T CB 1.452 70.395 68.868 0.125 0.000 0.968 82 T HN 0.587 nan 8.240 nan 0.000 0.446 83 S N 1.820 117.500 115.700 -0.033 0.000 2.709 83 S HA 0.782 5.251 4.470 -0.000 0.000 0.302 83 S C -1.631 172.972 174.600 0.006 0.000 1.127 83 S CA -0.871 57.366 58.200 0.062 0.000 0.905 83 S CB 0.996 64.421 63.200 0.374 0.000 1.151 83 S HN 0.631 nan 8.310 nan 0.000 0.510 84 K N 1.060 121.387 120.400 -0.122 0.000 2.501 84 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 84 K C -1.617 174.846 176.600 -0.228 0.000 0.934 84 K CA -0.775 55.297 56.287 -0.358 0.000 0.797 84 K CB 2.096 34.327 32.500 -0.448 0.000 1.270 84 K HN 0.389 nan 8.250 nan 0.000 0.431 85 V N 3.772 123.437 119.914 -0.415 0.000 2.461 85 V HA 0.229 4.348 4.120 -0.000 0.000 0.275 85 V C -0.272 175.917 176.094 0.158 0.000 1.047 85 V CA -0.447 61.822 62.300 -0.053 0.000 0.955 85 V CB 0.343 32.115 31.823 -0.086 0.000 0.988 85 V HN 0.769 nan 8.190 nan 0.000 0.471 86 W N 6.313 127.636 121.300 0.038 0.000 2.161 86 W HA 0.152 4.812 4.660 -0.000 0.000 0.344 86 W C 1.202 177.750 176.519 0.049 0.000 1.262 86 W CA -0.576 56.800 57.345 0.051 0.000 1.270 86 W CB 1.290 30.759 29.460 0.014 0.000 1.126 86 W HN 0.803 nan 8.180 nan 0.000 0.598 87 C N 1.322 119.989 119.300 -1.054 0.000 2.398 87 C HA -0.267 4.193 4.460 -0.000 0.000 0.279 87 C C 2.620 177.400 174.990 -0.350 0.000 1.250 87 C CA 2.056 60.620 59.018 -0.758 0.000 1.786 87 C CB -2.029 25.116 27.740 -0.992 0.000 2.018 87 C HN 0.787 nan 8.230 nan 0.000 0.494 88 T N -2.568 111.851 114.554 -0.224 0.000 3.085 88 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 88 T C 1.137 175.885 174.700 0.081 0.000 1.127 88 T CA 1.327 63.441 62.100 0.023 0.000 1.103 88 T CB -0.204 68.765 68.868 0.169 0.000 0.921 88 T HN 0.433 nan 8.240 nan 0.000 0.510 89 S N 0.351 116.099 115.700 0.080 0.000 2.741 89 S HA 0.452 4.922 4.470 -0.000 0.000 0.247 89 S C 1.201 175.857 174.600 0.094 0.000 1.050 89 S CA -0.475 57.797 58.200 0.120 0.000 1.025 89 S CB -0.053 63.243 63.200 0.160 0.000 0.897 89 S HN 0.377 nan 8.310 nan 0.000 0.508 90 L N 0.630 121.864 121.223 0.018 0.000 2.313 90 L HA 0.067 4.407 4.340 -0.000 0.000 0.214 90 L C 0.710 177.607 176.870 0.045 0.000 1.119 90 L CA 0.579 55.424 54.840 0.009 0.000 0.809 90 L CB -0.396 41.627 42.059 -0.060 0.000 0.933 90 L HN 0.397 nan 8.230 nan 0.000 0.449 91 H N 0.999 120.106 119.070 0.061 0.000 3.125 91 H HA -0.028 4.528 4.556 -0.000 0.000 0.310 91 H C -1.356 174.011 175.328 0.065 0.000 0.980 91 H CA -1.187 54.897 56.048 0.060 0.000 1.422 91 H CB 0.842 30.637 29.762 0.055 0.000 1.432 91 H HN -0.093 nan 8.280 nan 0.000 0.577 92 P HA -0.231 nan 4.420 nan 0.000 0.217 92 P C 1.368 178.734 177.300 0.110 0.000 1.158 92 P CA 1.859 65.040 63.100 0.135 0.000 0.887 92 P CB 0.282 32.053 31.700 0.118 0.000 0.792 93 E N -0.378 119.883 120.200 0.101 0.000 2.516 93 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 93 E C 1.386 178.033 176.600 0.078 0.000 1.069 93 E CA 0.824 57.264 56.400 0.067 0.000 0.876 93 E CB -0.802 28.916 29.700 0.029 0.000 0.843 93 E HN 0.341 nan 8.360 nan 0.000 0.530 94 L N 0.106 121.400 121.223 0.117 0.000 2.731 94 L HA 0.134 4.474 4.340 -0.000 0.000 0.240 94 L C 2.073 179.019 176.870 0.128 0.000 1.120 94 L CA -0.119 54.793 54.840 0.120 0.000 0.913 94 L CB 0.415 42.565 42.059 0.152 0.000 1.213 94 L HN -0.111 nan 8.230 nan 0.000 0.515 95 V N 0.545 120.539 119.914 0.133 0.000 2.237 95 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 95 V C 2.638 178.826 176.094 0.155 0.000 1.046 95 V CA 2.172 64.570 62.300 0.162 0.000 1.007 95 V CB -0.547 31.367 31.823 0.152 0.000 0.638 95 V HN 0.473 nan 8.190 nan 0.000 0.445 96 R N 0.255 120.810 120.500 0.091 0.000 2.096 96 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 96 R C 2.268 178.586 176.300 0.030 0.000 1.127 96 R CA 1.615 57.737 56.100 0.037 0.000 0.968 96 R CB -0.496 29.814 30.300 0.016 0.000 0.861 96 R HN 0.489 nan 8.270 nan 0.000 0.440 97 A N -0.166 122.685 122.820 0.052 0.000 1.940 97 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 97 A C 2.164 179.784 177.584 0.059 0.000 1.176 97 A CA 1.963 54.028 52.037 0.047 0.000 0.631 97 A CB -0.742 18.291 19.000 0.055 0.000 0.814 97 A HN 0.473 nan 8.150 nan 0.000 0.446 98 S N -0.954 114.807 115.700 0.101 0.000 2.368 98 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 98 S C 1.901 176.569 174.600 0.113 0.000 1.029 98 S CA 1.362 59.645 58.200 0.138 0.000 0.988 98 S CB -0.395 62.934 63.200 0.216 0.000 0.838 98 S HN 0.499 nan 8.310 nan 0.000 0.462 99 L N 2.034 123.282 121.223 0.042 0.000 2.056 99 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 99 L C 2.078 178.878 176.870 -0.118 0.000 1.078 99 L CA 1.980 56.704 54.840 -0.194 0.000 0.749 99 L CB -0.931 40.802 42.059 -0.542 0.000 0.901 99 L HN 0.340 nan 8.230 nan 0.000 0.433 100 E N -0.653 119.509 120.200 -0.064 0.000 2.110 100 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 100 E C 2.258 178.842 176.600 -0.027 0.000 0.988 100 E CA 1.070 57.445 56.400 -0.042 0.000 0.804 100 E CB -0.210 29.477 29.700 -0.023 0.000 0.745 100 E HN 0.466 nan 8.360 nan 0.000 0.458 101 R N 0.747 121.244 120.500 -0.005 0.000 2.075 101 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 101 R C 2.301 178.591 176.300 -0.015 0.000 1.126 101 R CA 1.493 57.593 56.100 0.000 0.000 0.963 101 R CB 0.003 30.319 30.300 0.026 0.000 0.858 101 R HN -0.019 nan 8.270 nan 0.000 0.435 102 S N 0.926 116.623 115.700 -0.004 0.000 2.368 102 S HA -0.083 4.386 4.470 -0.000 0.000 0.225 102 S C 1.849 176.398 174.600 -0.084 0.000 1.030 102 S CA 1.159 59.350 58.200 -0.015 0.000 0.999 102 S CB -0.173 63.060 63.200 0.055 0.000 0.844 102 S HN 0.279 nan 8.310 nan 0.000 0.459 103 L N 1.195 122.372 121.223 -0.078 0.000 2.079 103 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 103 L C 2.746 179.557 176.870 -0.100 0.000 1.081 103 L CA 1.313 56.100 54.840 -0.088 0.000 0.752 103 L CB -0.513 41.519 42.059 -0.045 0.000 0.896 103 L HN 0.305 nan 8.230 nan 0.000 0.433 104 Q N 0.328 120.083 119.800 -0.075 0.000 2.084 104 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 104 Q C 2.174 178.111 176.000 -0.105 0.000 0.978 104 Q CA 1.567 57.328 55.803 -0.069 0.000 0.844 104 Q CB 0.052 28.763 28.738 -0.045 0.000 0.898 104 Q HN 0.148 nan 8.270 nan 0.000 0.426 105 K N -0.100 120.225 120.400 -0.124 0.000 2.097 105 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 105 K C 2.020 178.468 176.600 -0.253 0.000 1.050 105 K CA 1.038 57.230 56.287 -0.158 0.000 0.938 105 K CB -0.208 32.213 32.500 -0.131 0.000 0.718 105 K HN 0.325 nan 8.250 nan 0.000 0.442 106 L N 0.623 121.626 121.223 -0.367 0.000 2.240 106 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 106 L C 0.386 176.928 176.870 -0.546 0.000 1.106 106 L CA 0.372 54.792 54.840 -0.699 0.000 0.793 106 L CB -0.135 41.187 42.059 -1.229 0.000 0.927 106 L HN 0.192 nan 8.230 nan 0.000 0.446 107 Q N -1.332 118.323 119.800 -0.243 0.000 2.506 107 Q HA -0.162 4.178 4.340 -0.000 0.000 0.268 107 Q C -0.401 175.691 176.000 0.152 0.000 1.002 107 Q CA 0.957 56.728 55.803 -0.053 0.000 1.052 107 Q CB -2.217 26.496 28.738 -0.042 0.000 1.383 107 Q HN 0.427 nan 8.270 nan 0.000 0.537 108 F N -0.426 119.415 119.950 -0.181 0.000 2.440 108 F HA 0.245 4.772 4.527 -0.000 0.000 0.328 108 F C 1.545 177.256 175.800 -0.149 0.000 1.070 108 F CA -1.037 56.829 58.000 -0.223 0.000 1.011 108 F CB 0.999 39.784 39.000 -0.358 0.000 1.226 108 F HN -0.183 nan 8.300 nan 0.000 0.491 109 D N 0.275 120.704 120.400 0.048 0.000 2.355 109 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 109 D C -0.720 175.673 176.300 0.156 0.000 1.010 109 D CA 1.047 55.102 54.000 0.092 0.000 0.875 109 D CB 0.604 41.480 40.800 0.127 0.000 0.966 109 D HN 0.462 nan 8.370 nan 0.000 0.512 110 Y N -1.322 118.968 120.300 -0.017 0.000 2.641 110 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 110 Y C -1.227 174.680 175.900 0.011 0.000 1.174 110 Y CA -1.623 56.455 58.100 -0.036 0.000 1.057 110 Y CB 0.748 39.161 38.460 -0.079 0.000 1.322 110 Y HN -0.240 nan 8.280 nan 0.000 0.457 111 V N -1.049 118.898 119.914 0.055 0.000 2.769 111 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 111 V C -0.444 175.724 176.094 0.123 0.000 1.058 111 V CA -0.466 61.891 62.300 0.094 0.000 0.952 111 V CB 1.919 33.891 31.823 0.248 0.000 1.019 111 V HN 0.931 nan 8.190 nan 0.000 0.445 112 D N 1.405 121.775 120.400 -0.050 0.000 2.234 112 D HA 0.223 4.862 4.640 -0.000 0.000 0.205 112 D C 0.040 176.145 176.300 -0.324 0.000 0.962 112 D CA 1.128 54.934 54.000 -0.325 0.000 0.855 112 D CB 0.251 40.408 40.800 -1.071 0.000 0.951 112 D HN 0.455 nan 8.370 nan 0.000 0.500 113 L N -0.566 120.568 121.223 -0.149 0.000 2.482 113 L HA 0.444 4.784 4.340 -0.000 0.000 0.263 113 L C -2.248 174.734 176.870 0.186 0.000 0.957 113 L CA -1.131 53.740 54.840 0.051 0.000 0.836 113 L CB 1.788 43.957 42.059 0.183 0.000 1.324 113 L HN -0.169 nan 8.230 nan 0.000 0.406 114 Y N 4.793 125.100 120.300 0.012 0.000 2.346 114 Y HA 0.766 5.315 4.550 -0.000 0.000 0.332 114 Y C -1.514 174.395 175.900 0.015 0.000 0.985 114 Y CA -1.003 57.101 58.100 0.007 0.000 1.112 114 Y CB 1.489 39.947 38.460 -0.003 0.000 1.170 114 Y HN 0.580 nan 8.280 nan 0.000 0.447 115 L N 6.020 127.080 121.223 -0.272 0.000 2.319 115 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 115 L C -0.591 176.098 176.870 -0.302 0.000 1.011 115 L CA -1.222 53.491 54.840 -0.212 0.000 0.818 115 L CB 2.382 44.352 42.059 -0.148 0.000 1.316 115 L HN 0.487 nan 8.230 nan 0.000 0.432 116 I N 0.900 121.400 120.570 -0.117 0.000 2.337 116 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 116 I C 1.199 177.342 176.117 0.042 0.000 1.046 116 I CA 0.017 61.313 61.300 -0.007 0.000 1.324 116 I CB 0.878 38.976 38.000 0.163 0.000 1.409 116 I HN 0.696 nan 8.210 nan 0.000 0.494 117 H N 5.971 125.001 119.070 -0.066 0.000 2.319 117 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 117 H C -0.410 174.768 175.328 -0.251 0.000 1.092 117 H CA 1.506 57.489 56.048 -0.108 0.000 1.302 117 H CB 0.369 30.178 29.762 0.078 0.000 1.373 117 H HN 0.509 nan 8.280 nan 0.000 0.497 118 Y N -1.991 118.338 120.300 0.047 0.000 2.571 118 Y HA 0.243 4.793 4.550 -0.000 0.000 0.341 118 Y C -2.011 173.744 175.900 -0.241 0.000 1.076 118 Y CA -2.422 55.570 58.100 -0.179 0.000 1.029 118 Y CB 2.178 40.307 38.460 -0.551 0.000 1.308 118 Y HN -0.007 nan 8.280 nan 0.000 0.461 119 P HA 0.115 nan 4.420 nan 0.000 0.249 119 P C -0.824 176.189 177.300 -0.477 0.000 1.593 119 P CA 0.652 63.429 63.100 -0.538 0.000 0.896 119 P CB -0.128 30.840 31.700 -1.220 0.000 1.581 120 M N 0.268 119.570 119.600 -0.498 0.000 2.093 120 M HA 0.513 4.993 4.480 -0.000 0.000 0.297 120 M C -0.070 176.035 176.300 -0.324 0.000 0.938 120 M CA -0.745 54.135 55.300 -0.700 0.000 0.920 120 M CB 2.606 34.474 32.600 -1.221 0.000 1.517 120 M HN -0.152 nan 8.290 nan 0.000 0.427 121 A N 4.619 127.403 122.820 -0.060 0.000 2.371 121 A HA 0.840 5.160 4.320 -0.000 0.000 0.257 121 A C -0.579 177.067 177.584 0.102 0.000 1.089 121 A CA -0.233 51.780 52.037 -0.041 0.000 0.794 121 A CB 0.595 19.537 19.000 -0.096 0.000 1.029 121 A HN 0.902 nan 8.150 nan 0.000 0.488 122 L N 0.781 122.018 121.223 0.024 0.000 2.333 122 L HA 0.440 4.780 4.340 -0.000 0.000 0.263 122 L C 0.386 177.297 176.870 0.068 0.000 1.014 122 L CA -1.026 53.879 54.840 0.108 0.000 0.820 122 L CB 1.879 43.984 42.059 0.077 0.000 1.352 122 L HN 0.822 nan 8.230 nan 0.000 0.421 123 K N 2.208 122.663 120.400 0.092 0.000 2.473 123 K HA 0.036 4.356 4.320 -0.000 0.000 0.277 123 K C -2.271 174.391 176.600 0.105 0.000 1.052 123 K CA -0.963 55.380 56.287 0.095 0.000 1.114 123 K CB 0.424 32.969 32.500 0.075 0.000 0.869 123 K HN 0.168 nan 8.250 nan 0.000 0.481 124 P HA 0.077 nan 4.420 nan 0.000 0.267 124 P C -0.503 176.865 177.300 0.113 0.000 1.200 124 P CA 0.089 63.276 63.100 0.144 0.000 0.772 124 P CB 0.990 32.805 31.700 0.191 0.000 0.855 125 G N 1.343 110.210 108.800 0.112 0.000 2.339 125 G HA2 0.087 4.047 3.960 -0.000 0.000 0.302 125 G HA3 0.087 4.047 3.960 -0.000 0.000 0.302 125 G C 0.253 175.215 174.900 0.104 0.000 1.425 125 G CA -0.429 44.729 45.100 0.096 0.000 0.899 125 G HN 0.349 nan 8.290 nan 0.000 0.619 126 E N -0.124 120.129 120.200 0.089 0.000 2.110 126 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 126 E C 1.108 177.770 176.600 0.102 0.000 0.988 126 E CA 1.548 58.001 56.400 0.088 0.000 0.804 126 E CB 0.059 29.801 29.700 0.070 0.000 0.745 126 E HN 0.572 nan 8.360 nan 0.000 0.458 127 E N 0.365 120.630 120.200 0.108 0.000 2.366 127 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 127 E C 0.199 176.889 176.600 0.151 0.000 1.015 127 E CA 0.190 56.669 56.400 0.132 0.000 0.906 127 E CB 0.344 30.121 29.700 0.129 0.000 0.979 127 E HN 0.137 nan 8.360 nan 0.000 0.443 128 N N 3.506 122.293 118.700 0.146 0.000 2.409 128 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 128 N C -0.449 174.980 175.510 -0.135 0.000 1.032 128 N CA 0.663 53.729 53.050 0.027 0.000 0.898 128 N CB 0.062 38.376 38.487 -0.289 0.000 0.971 128 N HN 0.401 nan 8.380 nan 0.000 0.441 129 F N 1.621 121.730 119.950 0.266 0.000 2.523 129 F HA 0.338 4.865 4.527 -0.000 0.000 0.322 129 F C -2.183 173.682 175.800 0.109 0.000 1.361 129 F CA -2.191 55.941 58.000 0.220 0.000 1.151 129 F CB 1.143 40.250 39.000 0.179 0.000 1.391 129 F HN -0.205 nan 8.300 nan 0.000 0.566 130 P HA 0.182 nan 4.420 nan 0.000 0.267 130 P C -0.545 176.786 177.300 0.050 0.000 1.205 130 P CA 0.251 63.413 63.100 0.103 0.000 0.765 130 P CB 1.880 33.627 31.700 0.079 0.000 0.828 131 V N 0.303 120.235 119.914 0.029 0.000 3.078 131 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 131 V C -0.191 175.889 176.094 -0.023 0.000 1.138 131 V CA -1.122 61.165 62.300 -0.021 0.000 1.007 131 V CB 1.966 33.780 31.823 -0.015 0.000 1.045 131 V HN 0.514 nan 8.190 nan 0.000 0.432 132 D N 0.949 121.327 120.400 -0.037 0.000 2.507 132 D HA 0.306 4.946 4.640 -0.000 0.000 0.280 132 D C 0.753 177.042 176.300 -0.019 0.000 1.219 132 D CA -0.089 53.902 54.000 -0.015 0.000 1.085 132 D CB 0.378 41.181 40.800 0.005 0.000 1.134 132 D HN 0.591 nan 8.370 nan 0.000 0.583 133 E N -1.469 118.709 120.200 -0.036 0.000 2.265 133 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 133 E C 1.216 177.682 176.600 -0.222 0.000 0.996 133 E CA 1.273 57.589 56.400 -0.139 0.000 0.832 133 E CB -0.505 29.067 29.700 -0.215 0.000 0.756 133 E HN 0.498 nan 8.360 nan 0.000 0.491 134 H N -0.888 118.147 119.070 -0.059 0.000 2.539 134 H HA 0.301 4.857 4.556 -0.000 0.000 0.267 134 H C 1.177 176.462 175.328 -0.073 0.000 0.982 134 H CA 0.485 56.495 56.048 -0.063 0.000 1.146 134 H CB 0.497 30.216 29.762 -0.071 0.000 1.382 134 H HN 0.279 nan 8.280 nan 0.000 0.577 135 G N 0.649 109.451 108.800 0.005 0.000 2.143 135 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 135 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 135 G C -0.015 174.851 174.900 -0.056 0.000 0.991 135 G CA -0.167 44.916 45.100 -0.028 0.000 0.689 135 G HN 0.162 nan 8.290 nan 0.000 0.522 136 K N 0.293 120.653 120.400 -0.066 0.000 2.172 136 K HA 0.498 4.818 4.320 -0.000 0.000 0.276 136 K C 1.134 177.596 176.600 -0.230 0.000 1.013 136 K CA -0.730 55.462 56.287 -0.160 0.000 0.913 136 K CB 1.343 33.731 32.500 -0.187 0.000 1.055 136 K HN 0.283 nan 8.250 nan 0.000 0.461 137 L N 3.212 124.249 121.223 -0.309 0.000 2.514 137 L HA 0.063 4.403 4.340 -0.000 0.000 0.280 137 L C 0.635 177.191 176.870 -0.523 0.000 1.223 137 L CA 0.118 54.766 54.840 -0.321 0.000 0.864 137 L CB 0.081 41.964 42.059 -0.294 0.000 1.118 137 L HN 0.392 nan 8.230 nan 0.000 0.494 138 I N 3.620 124.030 120.570 -0.266 0.000 2.281 138 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 138 I C -0.134 175.940 176.117 -0.070 0.000 1.085 138 I CA -0.387 60.780 61.300 -0.222 0.000 1.257 138 I CB 0.024 37.981 38.000 -0.073 0.000 1.430 138 I HN 0.275 nan 8.210 nan 0.000 0.489 139 F N 4.134 124.076 119.950 -0.013 0.000 2.444 139 F HA 0.315 4.842 4.527 -0.000 0.000 0.331 139 F C 0.541 176.323 175.800 -0.031 0.000 1.167 139 F CA -0.567 57.426 58.000 -0.011 0.000 1.262 139 F CB 0.215 39.132 39.000 -0.138 0.000 1.196 139 F HN 0.397 nan 8.300 nan 0.000 0.583 140 D N -0.067 120.448 120.400 0.190 0.000 2.645 140 D HA 0.370 5.010 4.640 -0.000 0.000 0.228 140 D C -1.168 175.144 176.300 0.020 0.000 1.148 140 D CA -0.749 53.300 54.000 0.082 0.000 0.860 140 D CB 1.358 42.191 40.800 0.054 0.000 1.548 140 D HN 0.172 nan 8.370 nan 0.000 0.460 141 R N 1.468 121.976 120.500 0.012 0.000 2.265 141 R HA 0.664 5.004 4.340 -0.000 0.000 0.319 141 R C -0.838 175.456 176.300 -0.010 0.000 1.006 141 R CA -0.760 55.337 56.100 -0.006 0.000 0.880 141 R CB 1.041 31.346 30.300 0.008 0.000 1.077 141 R HN 0.259 nan 8.270 nan 0.000 0.454 142 V N 1.475 121.372 119.914 -0.029 0.000 2.888 142 V HA 0.122 4.242 4.120 -0.000 0.000 0.309 142 V C -0.760 175.343 176.094 0.015 0.000 1.114 142 V CA -1.079 61.202 62.300 -0.031 0.000 0.940 142 V CB 2.857 34.588 31.823 -0.153 0.000 1.021 142 V HN 0.598 nan 8.190 nan 0.000 0.426 143 D N 2.672 123.104 120.400 0.053 0.000 2.365 143 D HA 0.298 4.938 4.640 -0.000 0.000 0.237 143 D C 1.021 177.370 176.300 0.082 0.000 1.190 143 D CA 0.017 54.054 54.000 0.061 0.000 0.867 143 D CB 1.005 41.849 40.800 0.073 0.000 1.050 143 D HN 0.461 nan 8.370 nan 0.000 0.491 144 L N 2.657 123.924 121.223 0.074 0.000 2.187 144 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 144 L C 2.179 179.167 176.870 0.196 0.000 1.100 144 L CA 0.601 55.517 54.840 0.127 0.000 0.765 144 L CB -0.231 41.887 42.059 0.099 0.000 0.904 144 L HN 0.565 nan 8.230 nan 0.000 0.437 145 C N -0.570 118.823 119.300 0.156 0.000 2.435 145 C HA -0.073 4.386 4.460 -0.000 0.000 0.279 145 C C 3.068 178.190 174.990 0.220 0.000 1.321 145 C CA 0.664 59.796 59.018 0.191 0.000 1.752 145 C CB -0.957 26.857 27.740 0.123 0.000 1.959 145 C HN 0.615 nan 8.230 nan 0.000 0.500 146 A N 0.175 123.092 122.820 0.162 0.000 1.929 146 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 146 A C 2.189 179.867 177.584 0.155 0.000 1.176 146 A CA 2.186 54.308 52.037 0.141 0.000 0.628 146 A CB -0.974 18.094 19.000 0.115 0.000 0.816 146 A HN 0.520 nan 8.150 nan 0.000 0.444 147 T N -1.236 113.423 114.554 0.176 0.000 2.746 147 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 147 T C 1.611 176.433 174.700 0.203 0.000 1.039 147 T CA 1.193 63.397 62.100 0.174 0.000 1.142 147 T CB -0.337 68.639 68.868 0.179 0.000 0.866 147 T HN 0.690 nan 8.240 nan 0.000 0.444 148 W N 2.080 123.430 121.300 0.083 0.000 2.358 148 W HA -0.133 4.526 4.660 -0.000 0.000 0.303 148 W C 1.907 178.478 176.519 0.086 0.000 1.208 148 W CA 1.260 58.653 57.345 0.080 0.000 1.274 148 W CB -0.126 29.379 29.460 0.074 0.000 1.138 148 W HN 0.436 nan 8.180 nan 0.000 0.515 149 E N 0.308 120.571 120.200 0.106 0.000 2.118 149 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 149 E C 2.318 178.886 176.600 -0.054 0.000 0.992 149 E CA 1.425 57.832 56.400 0.012 0.000 0.804 149 E CB -0.451 29.293 29.700 0.074 0.000 0.741 149 E HN 0.239 nan 8.360 nan 0.000 0.458 150 A N 1.029 123.840 122.820 -0.015 0.000 1.969 150 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 150 A C 2.128 179.676 177.584 -0.059 0.000 1.169 150 A CA 1.032 53.065 52.037 -0.007 0.000 0.635 150 A CB -0.206 18.823 19.000 0.049 0.000 0.810 150 A HN 0.103 nan 8.150 nan 0.000 0.445 151 M N -0.239 119.260 119.600 -0.169 0.000 2.132 151 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 151 M C 1.863 177.983 176.300 -0.301 0.000 1.065 151 M CA 1.394 56.539 55.300 -0.258 0.000 1.122 151 M CB -1.421 30.837 32.600 -0.570 0.000 1.365 151 M HN 0.539 nan 8.290 nan 0.000 0.411 152 E N 0.354 120.330 120.200 -0.372 0.000 2.077 152 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 152 E C 2.024 178.630 176.600 0.010 0.000 0.989 152 E CA 1.067 57.401 56.400 -0.110 0.000 0.800 152 E CB -0.148 29.510 29.700 -0.069 0.000 0.746 152 E HN 0.523 nan 8.360 nan 0.000 0.452 153 K N 0.298 120.681 120.400 -0.029 0.000 2.097 153 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 153 K C 2.266 178.858 176.600 -0.013 0.000 1.049 153 K CA 1.180 57.466 56.287 -0.001 0.000 0.933 153 K CB -0.180 32.317 32.500 -0.005 0.000 0.717 153 K HN 0.178 nan 8.250 nan 0.000 0.442 154 C N 1.159 120.437 119.300 -0.037 0.000 2.425 154 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 154 C C 2.614 177.566 174.990 -0.065 0.000 1.280 154 C CA 0.596 59.582 59.018 -0.053 0.000 1.744 154 C CB -0.484 27.219 27.740 -0.061 0.000 1.989 154 C HN 0.491 nan 8.230 nan 0.000 0.491 155 K N 0.846 121.201 120.400 -0.075 0.000 2.025 155 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 155 K C 1.492 178.045 176.600 -0.078 0.000 1.049 155 K CA 1.660 57.875 56.287 -0.120 0.000 0.933 155 K CB -0.232 32.121 32.500 -0.246 0.000 0.714 155 K HN 0.346 nan 8.250 nan 0.000 0.438 156 D N 0.357 120.763 120.400 0.011 0.000 2.219 156 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 156 D C 1.501 177.801 176.300 0.000 0.000 0.970 156 D CA 1.093 55.119 54.000 0.043 0.000 0.851 156 D CB 0.061 40.919 40.800 0.096 0.000 0.943 156 D HN 0.377 nan 8.370 nan 0.000 0.488 157 A N -0.208 122.604 122.820 -0.014 0.000 2.206 157 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 157 A C 1.847 179.410 177.584 -0.034 0.000 1.158 157 A CA 1.226 53.250 52.037 -0.021 0.000 0.761 157 A CB -0.180 18.807 19.000 -0.022 0.000 0.801 157 A HN 0.251 nan 8.150 nan 0.000 0.473 158 G N -1.124 107.645 108.800 -0.051 0.000 2.159 158 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 158 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 158 G C 0.789 175.666 174.900 -0.038 0.000 0.977 158 G CA 0.513 45.572 45.100 -0.068 0.000 0.652 158 G HN 0.447 nan 8.290 nan 0.000 0.531 159 L N -0.354 120.847 121.223 -0.036 0.000 2.313 159 L HA 0.232 4.572 4.340 -0.000 0.000 0.214 159 L C 1.431 178.294 176.870 -0.011 0.000 1.119 159 L CA 1.585 56.409 54.840 -0.027 0.000 0.809 159 L CB 0.168 42.175 42.059 -0.087 0.000 0.933 159 L HN 0.392 nan 8.230 nan 0.000 0.449 160 T N -1.559 112.977 114.554 -0.031 0.000 2.993 160 T HA 0.245 4.595 4.350 -0.000 0.000 0.312 160 T C 0.435 175.111 174.700 -0.039 0.000 1.115 160 T CA -0.679 61.420 62.100 -0.002 0.000 1.027 160 T CB 1.858 70.709 68.868 -0.028 0.000 1.116 160 T HN -0.028 nan 8.240 nan 0.000 0.464 161 K N 1.557 121.943 120.400 -0.024 0.000 2.076 161 K HA 0.202 4.521 4.320 -0.000 0.000 0.204 161 K C 0.449 176.989 176.600 -0.100 0.000 1.051 161 K CA 0.564 56.796 56.287 -0.092 0.000 0.949 161 K CB 0.157 32.605 32.500 -0.085 0.000 0.726 161 K HN 0.433 nan 8.250 nan 0.000 0.443 162 S N 0.218 115.889 115.700 -0.048 0.000 2.599 162 S HA 0.573 5.043 4.470 -0.000 0.000 0.287 162 S C -0.636 173.977 174.600 0.022 0.000 1.105 162 S CA -0.974 57.214 58.200 -0.021 0.000 0.899 162 S CB 1.967 65.209 63.200 0.069 0.000 1.100 162 S HN 0.253 nan 8.310 nan 0.000 0.482 163 I N -1.325 119.268 120.570 0.039 0.000 2.730 163 I HA 1.012 5.182 4.170 -0.000 0.000 0.298 163 I C -0.037 176.233 176.117 0.255 0.000 1.089 163 I CA -0.790 60.555 61.300 0.075 0.000 1.041 163 I CB 1.865 39.769 38.000 -0.161 0.000 1.235 163 I HN 0.766 nan 8.210 nan 0.000 0.423 164 G N 3.363 112.318 108.800 0.258 0.000 2.815 164 G HA2 0.739 4.699 3.960 -0.000 0.000 0.305 164 G HA3 0.739 4.699 3.960 -0.000 0.000 0.305 164 G C -1.079 173.884 174.900 0.105 0.000 1.277 164 G CA -0.218 45.018 45.100 0.227 0.000 0.795 164 G HN 1.083 nan 8.290 nan 0.000 0.528 165 V N -3.131 116.697 119.914 -0.144 0.000 3.167 165 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 165 V C -0.440 175.525 176.094 -0.216 0.000 1.207 165 V CA -0.636 61.431 62.300 -0.387 0.000 1.059 165 V CB 1.399 32.460 31.823 -1.270 0.000 1.079 165 V HN 1.346 nan 8.190 nan 0.000 0.446 166 S N 0.288 115.924 115.700 -0.106 0.000 2.540 166 S HA 0.565 5.035 4.470 -0.000 0.000 0.275 166 S C -0.191 174.529 174.600 0.200 0.000 1.123 166 S CA 0.080 58.303 58.200 0.038 0.000 0.907 166 S CB 0.823 63.990 63.200 -0.054 0.000 1.081 166 S HN 1.317 nan 8.310 nan 0.000 0.476 167 N N 0.808 119.641 118.700 0.222 0.000 2.747 167 N HA -0.161 4.578 4.740 -0.000 0.000 0.249 167 N C -1.331 174.291 175.510 0.185 0.000 1.107 167 N CA 0.648 53.847 53.050 0.248 0.000 0.707 167 N CB -1.290 37.262 38.487 0.108 0.000 1.054 167 N HN 0.362 nan 8.380 nan 0.000 0.555 168 F N 1.403 121.316 119.950 -0.062 0.000 2.399 168 F HA 0.370 4.897 4.527 -0.000 0.000 0.334 168 F C 1.076 176.798 175.800 -0.129 0.000 1.097 168 F CA -1.202 56.722 58.000 -0.127 0.000 1.076 168 F CB 0.801 39.742 39.000 -0.098 0.000 1.162 168 F HN 0.069 nan 8.300 nan 0.000 0.495 169 N N 1.318 119.942 118.700 -0.127 0.000 2.458 169 N HA 0.112 4.852 4.740 -0.000 0.000 0.271 169 N C 0.549 175.911 175.510 -0.247 0.000 1.210 169 N CA -0.539 52.373 53.050 -0.230 0.000 0.978 169 N CB 0.048 38.276 38.487 -0.431 0.000 1.206 169 N HN 0.599 nan 8.380 nan 0.000 0.536 170 Y N -1.216 118.920 120.300 -0.274 0.000 2.315 170 Y HA -0.003 4.547 4.550 -0.000 0.000 0.288 170 Y C 1.809 177.415 175.900 -0.489 0.000 1.154 170 Y CA 0.865 58.592 58.100 -0.622 0.000 1.229 170 Y CB -0.430 37.344 38.460 -1.142 0.000 0.980 170 Y HN 0.403 nan 8.280 nan 0.000 0.540 171 R N 0.494 120.691 120.500 -0.506 0.000 2.075 171 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 171 R C 2.243 178.457 176.300 -0.144 0.000 1.126 171 R CA 1.863 57.814 56.100 -0.248 0.000 0.963 171 R CB -0.302 29.805 30.300 -0.321 0.000 0.858 171 R HN 0.560 nan 8.270 nan 0.000 0.435 172 Q N 0.277 119.975 119.800 -0.170 0.000 2.172 172 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 172 Q C 2.165 178.231 176.000 0.110 0.000 0.964 172 Q CA 0.930 56.683 55.803 -0.083 0.000 0.855 172 Q CB 0.037 28.609 28.738 -0.275 0.000 0.918 172 Q HN 0.337 nan 8.270 nan 0.000 0.444 173 L N 0.649 121.952 121.223 0.133 0.000 2.056 173 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 173 L C 2.142 179.089 176.870 0.129 0.000 1.078 173 L CA 1.222 56.157 54.840 0.159 0.000 0.749 173 L CB -0.357 41.875 42.059 0.289 0.000 0.901 173 L HN 0.249 nan 8.230 nan 0.000 0.433 174 E N -0.181 120.107 120.200 0.146 0.000 2.110 174 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 174 E C 2.165 178.803 176.600 0.064 0.000 0.988 174 E CA 1.404 57.897 56.400 0.155 0.000 0.804 174 E CB -0.196 29.589 29.700 0.142 0.000 0.745 174 E HN 0.455 nan 8.360 nan 0.000 0.458 175 M N 0.841 120.459 119.600 0.031 0.000 2.080 175 M HA -0.205 4.274 4.480 -0.000 0.000 0.260 175 M C 1.937 178.233 176.300 -0.007 0.000 1.068 175 M CA 1.546 56.853 55.300 0.012 0.000 1.109 175 M CB 0.046 32.646 32.600 0.001 0.000 1.342 175 M HN 0.065 nan 8.290 nan 0.000 0.405 176 I N 0.653 121.194 120.570 -0.048 0.000 2.202 176 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 176 I C 2.373 178.399 176.117 -0.153 0.000 1.091 176 I CA 1.407 62.601 61.300 -0.177 0.000 1.368 176 I CB -1.514 36.228 38.000 -0.430 0.000 1.058 176 I HN 0.425 nan 8.210 nan 0.000 0.410 177 L N 0.724 121.890 121.223 -0.094 0.000 2.131 177 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 177 L C 1.627 178.493 176.870 -0.006 0.000 1.092 177 L CA 1.114 55.927 54.840 -0.044 0.000 0.759 177 L CB -0.542 41.521 42.059 0.006 0.000 0.903 177 L HN 0.332 nan 8.230 nan 0.000 0.435 178 N N -0.080 118.625 118.700 0.009 0.000 2.280 178 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 178 N C 0.450 175.972 175.510 0.020 0.000 1.109 178 N CA 0.119 53.181 53.050 0.020 0.000 0.855 178 N CB 0.200 38.705 38.487 0.030 0.000 0.974 178 N HN 0.292 nan 8.380 nan 0.000 0.482 179 K N 2.572 122.982 120.400 0.017 0.000 2.484 179 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 179 K C -2.448 174.177 176.600 0.041 0.000 1.013 179 K CA -0.973 55.335 56.287 0.036 0.000 1.029 179 K CB 0.441 32.973 32.500 0.054 0.000 0.902 179 K HN -0.148 nan 8.250 nan 0.000 0.481 180 P HA 0.045 nan 4.420 nan 0.000 0.267 180 P C -0.014 177.309 177.300 0.037 0.000 1.205 180 P CA 0.576 63.696 63.100 0.033 0.000 0.765 180 P CB 0.836 32.554 31.700 0.030 0.000 0.828 181 G N 2.044 110.860 108.800 0.026 0.000 2.153 181 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 181 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 181 G C 0.024 174.938 174.900 0.023 0.000 0.994 181 G CA -0.265 44.845 45.100 0.018 0.000 0.698 181 G HN 0.598 nan 8.290 nan 0.000 0.521 182 L N 0.022 121.271 121.223 0.044 0.000 2.578 182 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 182 L C 1.430 178.307 176.870 0.011 0.000 1.227 182 L CA 1.805 56.692 54.840 0.078 0.000 0.900 182 L CB 0.656 42.763 42.059 0.080 0.000 1.144 182 L HN 0.285 nan 8.230 nan 0.000 0.496 183 K N 3.480 123.862 120.400 -0.029 0.000 2.306 183 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 183 K C -0.629 175.740 176.600 -0.384 0.000 1.083 183 K CA 0.144 56.244 56.287 -0.311 0.000 0.959 183 K CB 0.284 32.457 32.500 -0.545 0.000 0.994 183 K HN 0.637 nan 8.250 nan 0.000 0.492 184 Y N 1.438 121.864 120.300 0.211 0.000 2.373 184 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 184 Y C -0.770 175.371 175.900 0.402 0.000 0.979 184 Y CA -1.334 56.903 58.100 0.228 0.000 1.080 184 Y CB 1.904 40.455 38.460 0.151 0.000 1.190 184 Y HN -0.252 nan 8.280 nan 0.000 0.446 185 K N 3.897 124.533 120.400 0.393 0.000 2.202 185 K HA 0.295 4.615 4.320 -0.000 0.000 0.264 185 K C -2.649 174.129 176.600 0.296 0.000 1.010 185 K CA -1.735 54.691 56.287 0.231 0.000 0.940 185 K CB 0.308 32.864 32.500 0.093 0.000 0.983 185 K HN 0.253 nan 8.250 nan 0.000 0.475 186 P HA -0.085 nan 4.420 nan 0.000 0.268 186 P C 0.604 177.960 177.300 0.095 0.000 1.204 186 P CA -0.184 62.980 63.100 0.107 0.000 0.768 186 P CB 0.650 32.178 31.700 -0.286 0.000 0.842 187 V N 1.011 121.006 119.914 0.136 0.000 3.129 187 V HA 0.040 4.160 4.120 -0.000 0.000 0.259 187 V C 0.686 176.803 176.094 0.038 0.000 1.116 187 V CA 0.917 63.262 62.300 0.076 0.000 1.127 187 V CB -1.156 30.721 31.823 0.091 0.000 0.742 187 V HN 0.724 nan 8.190 nan 0.000 0.474 188 C N -1.014 118.306 119.300 0.033 0.000 3.320 188 C HA 0.778 5.237 4.460 -0.000 0.000 0.335 188 C C -1.058 173.920 174.990 -0.019 0.000 1.430 188 C CA -0.554 58.472 59.018 0.013 0.000 1.271 188 C CB 1.059 28.822 27.740 0.039 0.000 1.609 188 C HN 0.412 nan 8.230 nan 0.000 0.457 189 N N 1.084 119.782 118.700 -0.003 0.000 2.581 189 N HA 0.279 5.019 4.740 -0.000 0.000 0.279 189 N C -1.247 174.288 175.510 0.042 0.000 1.124 189 N CA 0.068 53.114 53.050 -0.006 0.000 0.833 189 N CB 1.528 40.031 38.487 0.027 0.000 1.338 189 N HN 0.939 nan 8.380 nan 0.000 0.533 190 Q N 3.270 123.106 119.800 0.059 0.000 2.323 190 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 190 Q C -0.597 175.523 176.000 0.199 0.000 1.022 190 Q CA -0.422 55.455 55.803 0.123 0.000 0.919 190 Q CB 0.515 29.329 28.738 0.127 0.000 1.220 190 Q HN 0.468 nan 8.270 nan 0.000 0.427 191 V N 0.358 120.332 119.914 0.100 0.000 3.160 191 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 191 V C -0.673 175.041 176.094 -0.634 0.000 1.181 191 V CA -1.243 61.028 62.300 -0.048 0.000 1.047 191 V CB 1.737 33.559 31.823 -0.001 0.000 1.068 191 V HN 0.832 nan 8.190 nan 0.000 0.441 192 E N 0.006 119.633 120.200 -0.956 0.000 2.344 192 E HA 0.447 4.797 4.350 -0.000 0.000 0.270 192 E C -1.206 175.136 176.600 -0.431 0.000 1.021 192 E CA -0.157 55.651 56.400 -0.987 0.000 0.887 192 E CB 0.996 30.366 29.700 -0.550 0.000 0.997 192 E HN 0.933 nan 8.360 nan 0.000 0.429 193 C N 6.886 126.019 119.300 -0.278 0.000 2.871 193 C HA 0.512 4.972 4.460 -0.000 0.000 0.378 193 C C -1.448 173.495 174.990 -0.078 0.000 1.052 193 C CA -0.335 58.543 59.018 -0.233 0.000 1.250 193 C CB 0.623 28.273 27.740 -0.149 0.000 1.689 193 C HN 0.980 nan 8.230 nan 0.000 0.506 194 H N 2.309 121.409 119.070 0.049 0.000 2.932 194 H HA 0.361 4.917 4.556 -0.000 0.000 0.307 194 H C -2.853 172.529 175.328 0.090 0.000 1.391 194 H CA -1.129 54.964 56.048 0.074 0.000 1.130 194 H CB 0.467 30.258 29.762 0.047 0.000 1.836 194 H HN 0.102 nan 8.280 nan 0.000 0.522 195 P HA -0.094 nan 4.420 nan 0.000 0.218 195 P C 0.901 178.328 177.300 0.212 0.000 1.146 195 P CA 1.594 64.693 63.100 -0.002 0.000 0.813 195 P CB -0.133 31.422 31.700 -0.241 0.000 0.778 196 Y N -2.278 118.209 120.300 0.312 0.000 2.544 196 Y HA 0.166 4.716 4.550 -0.000 0.000 0.286 196 Y C 0.996 176.912 175.900 0.028 0.000 1.141 196 Y CA -0.466 57.755 58.100 0.202 0.000 1.299 196 Y CB 0.482 39.093 38.460 0.251 0.000 1.030 196 Y HN -0.143 nan 8.280 nan 0.000 0.543 197 L N 1.134 122.308 121.223 -0.081 0.000 2.440 197 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 197 L C 0.478 177.187 176.870 -0.267 0.000 1.382 197 L CA -0.132 54.554 54.840 -0.257 0.000 0.871 197 L CB 0.063 41.858 42.059 -0.440 0.000 1.052 197 L HN 0.116 nan 8.230 nan 0.000 0.509 198 N N 0.339 118.997 118.700 -0.069 0.000 2.521 198 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 198 N C -0.366 175.126 175.510 -0.029 0.000 1.146 198 N CA -0.097 52.956 53.050 0.003 0.000 0.893 198 N CB 0.090 38.664 38.487 0.146 0.000 0.975 198 N HN 0.622 nan 8.380 nan 0.000 0.451 199 Q N -0.737 119.028 119.800 -0.057 0.000 2.407 199 Q HA -0.251 4.089 4.340 -0.000 0.000 0.277 199 Q C 0.783 176.780 176.000 -0.005 0.000 1.161 199 Q CA 0.780 56.562 55.803 -0.035 0.000 0.924 199 Q CB -1.446 27.259 28.738 -0.054 0.000 1.318 199 Q HN 0.592 nan 8.270 nan 0.000 0.513 200 M N 0.620 120.222 119.600 0.003 0.000 2.108 200 M HA -0.210 4.270 4.480 -0.000 0.000 0.257 200 M C 2.010 178.318 176.300 0.014 0.000 1.071 200 M CA 2.493 57.796 55.300 0.006 0.000 1.093 200 M CB -0.169 32.440 32.600 0.015 0.000 1.345 200 M HN 0.307 nan 8.290 nan 0.000 0.403 201 K N -0.793 119.620 120.400 0.022 0.000 2.002 201 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 201 K C 1.866 178.501 176.600 0.058 0.000 1.048 201 K CA 1.610 57.910 56.287 0.021 0.000 0.930 201 K CB -0.444 32.069 32.500 0.022 0.000 0.714 201 K HN 0.335 nan 8.250 nan 0.000 0.438 202 L N 1.341 122.623 121.223 0.097 0.000 2.093 202 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 202 L C 2.020 178.983 176.870 0.155 0.000 1.085 202 L CA 1.244 56.183 54.840 0.165 0.000 0.755 202 L CB -0.565 41.576 42.059 0.136 0.000 0.904 202 L HN 0.274 nan 8.230 nan 0.000 0.435 203 L N -0.458 120.808 121.223 0.071 0.000 2.017 203 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 203 L C 2.060 178.946 176.870 0.028 0.000 1.073 203 L CA 1.940 56.799 54.840 0.032 0.000 0.745 203 L CB -1.064 40.986 42.059 -0.015 0.000 0.894 203 L HN 0.292 nan 8.230 nan 0.000 0.432 204 D N -0.990 119.428 120.400 0.029 0.000 2.144 204 D HA -0.232 4.407 4.640 -0.000 0.000 0.199 204 D C 2.016 178.325 176.300 0.015 0.000 0.984 204 D CA 1.442 55.446 54.000 0.007 0.000 0.834 204 D CB -0.253 40.548 40.800 0.003 0.000 0.955 204 D HN 0.421 nan 8.370 nan 0.000 0.465 205 F N 1.431 121.343 119.950 -0.063 0.000 2.075 205 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 205 F C 2.349 178.127 175.800 -0.036 0.000 1.113 205 F CA 1.181 59.142 58.000 -0.065 0.000 1.218 205 F CB -0.494 38.466 39.000 -0.067 0.000 0.984 205 F HN -0.026 nan 8.300 nan 0.000 0.472 206 C N 1.204 120.503 119.300 -0.002 0.000 2.413 206 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 206 C C 2.717 177.604 174.990 -0.172 0.000 1.248 206 C CA 1.420 60.380 59.018 -0.098 0.000 1.742 206 C CB -1.214 26.547 27.740 0.034 0.000 2.017 206 C HN 0.467 nan 8.230 nan 0.000 0.481 207 K N 1.421 121.749 120.400 -0.120 0.000 2.063 207 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 207 K C 2.211 178.718 176.600 -0.155 0.000 1.048 207 K CA 1.921 58.139 56.287 -0.115 0.000 0.928 207 K CB -0.371 32.080 32.500 -0.082 0.000 0.713 207 K HN 0.665 nan 8.250 nan 0.000 0.442 208 S N 0.842 116.419 115.700 -0.205 0.000 2.442 208 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 208 S C 1.401 175.844 174.600 -0.262 0.000 1.007 208 S CA 0.940 59.009 58.200 -0.217 0.000 0.965 208 S CB 0.049 63.111 63.200 -0.230 0.000 0.773 208 S HN 0.090 nan 8.310 nan 0.000 0.504 209 K N 0.919 121.110 120.400 -0.348 0.000 2.373 209 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 209 K C -0.392 176.099 176.600 -0.181 0.000 1.025 209 K CA 0.219 56.325 56.287 -0.302 0.000 1.115 209 K CB -0.046 32.182 32.500 -0.453 0.000 0.858 209 K HN 0.305 nan 8.250 nan 0.000 0.525 210 D N 0.866 121.176 120.400 -0.150 0.000 2.870 210 D HA -0.193 4.447 4.640 -0.000 0.000 0.228 210 D C -0.302 175.947 176.300 -0.084 0.000 1.147 210 D CA 0.725 54.665 54.000 -0.100 0.000 0.757 210 D CB -1.504 39.250 40.800 -0.076 0.000 1.091 210 D HN 0.315 nan 8.370 nan 0.000 0.429 211 I N 0.646 121.157 120.570 -0.098 0.000 2.377 211 I HA 0.216 4.385 4.170 -0.000 0.000 0.293 211 I C 0.740 176.830 176.117 -0.046 0.000 0.987 211 I CA -0.936 60.326 61.300 -0.062 0.000 1.185 211 I CB 1.962 39.926 38.000 -0.060 0.000 1.341 211 I HN -0.312 nan 8.210 nan 0.000 0.455 212 V N 7.132 127.028 119.914 -0.030 0.000 2.498 212 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 212 V C 0.125 176.215 176.094 -0.007 0.000 1.048 212 V CA -0.454 61.830 62.300 -0.026 0.000 0.967 212 V CB 1.554 33.360 31.823 -0.028 0.000 0.988 212 V HN 0.485 nan 8.190 nan 0.000 0.473 213 L N 6.516 127.734 121.223 -0.009 0.000 2.260 213 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 213 L C -0.514 176.358 176.870 0.004 0.000 1.057 213 L CA -0.134 54.707 54.840 0.003 0.000 0.811 213 L CB 1.122 43.178 42.059 -0.006 0.000 1.184 213 L HN 0.447 nan 8.230 nan 0.000 0.429 214 V N 5.539 125.469 119.914 0.028 0.000 2.370 214 V HA 0.579 4.699 4.120 -0.000 0.000 0.279 214 V C 0.441 176.564 176.094 0.048 0.000 1.029 214 V CA -0.442 61.888 62.300 0.049 0.000 0.870 214 V CB 1.220 33.097 31.823 0.091 0.000 0.984 214 V HN 0.878 nan 8.190 nan 0.000 0.451 215 A N 5.585 128.419 122.820 0.023 0.000 2.312 215 A HA 0.876 5.196 4.320 -0.000 0.000 0.326 215 A C -0.826 176.802 177.584 0.073 0.000 1.172 215 A CA -0.447 51.585 52.037 -0.010 0.000 0.821 215 A CB 0.737 19.712 19.000 -0.043 0.000 1.166 215 A HN 0.967 nan 8.150 nan 0.000 0.493 216 Y N -1.054 119.271 120.300 0.042 0.000 2.630 216 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 216 Y C 0.924 176.880 175.900 0.094 0.000 1.051 216 Y CA -1.171 56.953 58.100 0.041 0.000 1.121 216 Y CB 0.785 39.272 38.460 0.044 0.000 1.299 216 Y HN 1.603 nan 8.280 nan 0.000 0.498 217 G N -0.022 108.977 108.800 0.332 0.000 2.155 217 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 217 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 217 G C 0.568 175.560 174.900 0.153 0.000 0.983 217 G CA 0.483 45.723 45.100 0.233 0.000 0.676 217 G HN 0.853 nan 8.290 nan 0.000 0.528 218 V N -0.158 119.818 119.914 0.104 0.000 2.568 218 V HA -0.078 4.042 4.120 -0.000 0.000 0.253 218 V C 2.303 178.414 176.094 0.029 0.000 1.072 218 V CA 2.154 64.503 62.300 0.082 0.000 1.084 218 V CB -0.199 31.650 31.823 0.042 0.000 0.676 218 V HN 0.534 nan 8.190 nan 0.000 0.469 219 L N -0.378 120.825 121.223 -0.034 0.000 2.910 219 L HA 0.481 4.820 4.340 -0.000 0.000 0.252 219 L C 1.424 178.171 176.870 -0.204 0.000 1.195 219 L CA 0.629 55.409 54.840 -0.099 0.000 1.003 219 L CB 0.327 42.335 42.059 -0.085 0.000 1.328 219 L HN 0.433 nan 8.230 nan 0.000 0.540 220 G N 0.441 109.075 108.800 -0.276 0.000 2.176 220 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.232 220 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.232 220 G C 0.331 174.819 174.900 -0.687 0.000 0.986 220 G CA 0.461 45.192 45.100 -0.615 0.000 0.643 220 G HN 0.634 nan 8.290 nan 0.000 0.522 221 T N -3.677 110.700 114.554 -0.296 0.000 0.541 221 T HA -0.205 4.145 4.350 -0.000 0.000 0.774 221 T C 0.515 175.023 174.700 -0.319 0.000 0.992 221 T CA 1.282 63.279 62.100 -0.172 0.000 4.077 221 T CB -0.927 67.924 68.868 -0.028 0.000 2.303 221 T HN 1.049 nan 8.240 nan 0.000 0.398 222 Q N 0.776 120.299 119.800 -0.462 0.000 2.466 222 Q HA 0.152 4.492 4.340 -0.000 0.000 0.210 222 Q C 0.909 176.523 176.000 -0.643 0.000 0.961 222 Q CA 0.466 55.894 55.803 -0.624 0.000 0.953 222 Q CB -0.116 28.120 28.738 -0.836 0.000 1.011 222 Q HN 0.671 nan 8.270 nan 0.000 0.516 223 R N 0.272 120.484 120.500 -0.480 0.000 3.264 223 R HA -0.187 4.153 4.340 -0.000 0.000 0.251 223 R C -1.179 175.041 176.300 -0.133 0.000 0.971 223 R CA 0.122 56.097 56.100 -0.209 0.000 0.658 223 R CB -2.487 27.717 30.300 -0.161 0.000 1.095 223 R HN 0.267 nan 8.270 nan 0.000 0.443 224 Y N 0.038 120.374 120.300 0.060 0.000 2.712 224 Y HA 0.102 4.652 4.550 -0.000 0.000 0.333 224 Y C 1.868 177.877 175.900 0.182 0.000 1.225 224 Y CA 0.665 58.821 58.100 0.094 0.000 1.499 224 Y CB 0.343 38.841 38.460 0.064 0.000 1.288 224 Y HN 0.293 nan 8.280 nan 0.000 0.575 225 G N 0.972 109.935 108.800 0.272 0.000 2.398 225 G HA2 0.396 4.355 3.960 -0.000 0.000 0.246 225 G HA3 0.396 4.355 3.960 -0.000 0.000 0.246 225 G C 0.921 175.976 174.900 0.258 0.000 1.289 225 G CA -0.033 45.190 45.100 0.204 0.000 0.869 225 G HN 1.366 nan 8.290 nan 0.000 0.543 226 G N 1.023 109.914 108.800 0.151 0.000 2.195 226 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.246 226 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.246 226 G C 0.753 175.554 174.900 -0.166 0.000 0.984 226 G CA 0.825 45.921 45.100 -0.008 0.000 0.633 226 G HN 0.705 nan 8.290 nan 0.000 0.525 227 W N -0.829 120.559 121.300 0.148 0.000 3.231 227 W HA 0.583 5.243 4.660 -0.000 0.000 0.234 227 W C 0.585 177.248 176.519 0.240 0.000 1.099 227 W CA 0.294 57.764 57.345 0.208 0.000 1.467 227 W CB 0.800 30.396 29.460 0.227 0.000 0.800 227 W HN 0.212 nan 8.180 nan 0.000 0.739 228 V N 1.676 121.845 119.914 0.425 0.000 2.604 228 V HA 0.190 4.310 4.120 -0.000 0.000 0.305 228 V C -0.429 175.804 176.094 0.232 0.000 1.043 228 V CA -0.927 61.579 62.300 0.343 0.000 0.888 228 V CB 1.726 33.748 31.823 0.332 0.000 0.995 228 V HN -0.188 nan 8.190 nan 0.000 0.429 229 D N 3.545 124.074 120.400 0.214 0.000 2.389 229 D HA 0.008 4.648 4.640 -0.000 0.000 0.263 229 D C 1.097 177.483 176.300 0.142 0.000 1.255 229 D CA 0.199 54.289 54.000 0.150 0.000 0.914 229 D CB 1.255 42.133 40.800 0.130 0.000 1.116 229 D HN 0.450 nan 8.370 nan 0.000 0.502 230 Q N 2.941 122.803 119.800 0.103 0.000 2.364 230 Q HA -0.083 4.257 4.340 -0.000 0.000 0.209 230 Q C 0.659 176.702 176.000 0.071 0.000 0.977 230 Q CA 0.740 56.590 55.803 0.079 0.000 0.885 230 Q CB 0.099 28.871 28.738 0.056 0.000 0.941 230 Q HN 0.545 nan 8.270 nan 0.000 0.464 231 N N 0.617 119.361 118.700 0.074 0.000 2.336 231 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 231 N C 0.188 175.745 175.510 0.078 0.000 1.113 231 N CA 0.107 53.194 53.050 0.062 0.000 0.858 231 N CB 0.386 38.900 38.487 0.045 0.000 0.970 231 N HN 0.139 nan 8.380 nan 0.000 0.471 232 S N 1.956 117.728 115.700 0.119 0.000 2.579 232 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 232 S C -2.264 172.449 174.600 0.188 0.000 1.345 232 S CA -1.042 57.250 58.200 0.152 0.000 1.031 232 S CB 0.726 64.074 63.200 0.248 0.000 0.892 232 S HN 0.057 nan 8.310 nan 0.000 0.529 233 P HA 0.135 nan 4.420 nan 0.000 0.269 233 P C -0.717 176.754 177.300 0.285 0.000 1.209 233 P CA -0.453 62.766 63.100 0.199 0.000 0.776 233 P CB 0.392 32.199 31.700 0.177 0.000 0.876 234 V N 4.701 124.712 119.914 0.161 0.000 2.408 234 V HA -0.043 4.076 4.120 -0.000 0.000 0.267 234 V C 2.006 178.140 176.094 0.066 0.000 1.047 234 V CA -0.157 62.180 62.300 0.062 0.000 0.937 234 V CB 0.359 32.182 31.823 -0.001 0.000 0.999 234 V HN 0.544 nan 8.190 nan 0.000 0.472 235 L N 5.874 127.091 121.223 -0.009 0.000 1.997 235 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 235 L C 1.915 178.683 176.870 -0.169 0.000 1.074 235 L CA 2.134 56.875 54.840 -0.165 0.000 0.763 235 L CB -0.373 41.506 42.059 -0.300 0.000 0.890 235 L HN 0.634 nan 8.230 nan 0.000 0.434 236 L N -0.459 120.685 121.223 -0.133 0.000 2.549 236 L HA -0.140 4.200 4.340 -0.000 0.000 0.230 236 L C 1.145 177.982 176.870 -0.055 0.000 1.162 236 L CA 0.490 55.271 54.840 -0.098 0.000 0.834 236 L CB -0.732 41.275 42.059 -0.087 0.000 0.947 236 L HN 0.338 nan 8.230 nan 0.000 0.452 237 D N -0.550 119.833 120.400 -0.027 0.000 2.339 237 D HA -0.021 4.618 4.640 -0.000 0.000 0.217 237 D C 0.730 177.046 176.300 0.027 0.000 1.050 237 D CA 0.196 54.198 54.000 0.004 0.000 0.856 237 D CB 0.075 40.887 40.800 0.020 0.000 0.922 237 D HN 0.154 nan 8.370 nan 0.000 0.518 238 E N 1.535 121.748 120.200 0.023 0.000 2.415 238 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 238 E C -1.757 174.862 176.600 0.032 0.000 1.016 238 E CA -1.166 55.272 56.400 0.063 0.000 0.924 238 E CB 1.206 30.919 29.700 0.020 0.000 0.961 238 E HN -0.072 nan 8.360 nan 0.000 0.459 239 P HA -0.209 nan 4.420 nan 0.000 0.216 239 P C 1.082 178.395 177.300 0.022 0.000 1.153 239 P CA 0.991 64.108 63.100 0.029 0.000 0.858 239 P CB 0.164 31.884 31.700 0.033 0.000 0.789 240 V N -0.756 119.174 119.914 0.026 0.000 2.392 240 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 240 V C 2.386 178.480 176.094 0.000 0.000 1.059 240 V CA 1.618 63.928 62.300 0.016 0.000 1.051 240 V CB -1.163 30.670 31.823 0.017 0.000 0.658 240 V HN 0.105 nan 8.190 nan 0.000 0.455 241 L N 0.136 121.347 121.223 -0.020 0.000 2.109 241 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 241 L C 2.659 179.522 176.870 -0.012 0.000 1.086 241 L CA 1.548 56.367 54.840 -0.035 0.000 0.760 241 L CB -1.126 40.892 42.059 -0.068 0.000 0.910 241 L HN 0.457 nan 8.230 nan 0.000 0.437 242 G N -0.641 108.155 108.800 -0.007 0.000 2.421 242 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 242 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 242 G C 1.735 176.641 174.900 0.010 0.000 1.171 242 G CA 0.951 46.050 45.100 -0.001 0.000 0.775 242 G HN 0.333 nan 8.290 nan 0.000 0.543 243 S N 0.061 115.771 115.700 0.018 0.000 2.356 243 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 243 S C 2.260 176.891 174.600 0.052 0.000 1.032 243 S CA 1.418 59.635 58.200 0.027 0.000 1.005 243 S CB -0.289 62.928 63.200 0.027 0.000 0.867 243 S HN 0.377 nan 8.310 nan 0.000 0.449 244 M N 1.188 120.830 119.600 0.071 0.000 2.159 244 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 244 M C 2.173 178.579 176.300 0.176 0.000 1.063 244 M CA 1.325 56.716 55.300 0.152 0.000 1.110 244 M CB -0.334 32.335 32.600 0.115 0.000 1.374 244 M HN 0.392 nan 8.290 nan 0.000 0.411 245 A N 0.493 123.355 122.820 0.070 0.000 1.908 245 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 245 A C 2.038 179.641 177.584 0.031 0.000 1.181 245 A CA 1.941 53.995 52.037 0.027 0.000 0.627 245 A CB -0.551 18.442 19.000 -0.011 0.000 0.818 245 A HN 0.522 nan 8.150 nan 0.000 0.445 246 K N -0.436 119.981 120.400 0.027 0.000 2.057 246 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 246 K C 2.223 178.826 176.600 0.004 0.000 1.050 246 K CA 1.487 57.778 56.287 0.006 0.000 0.935 246 K CB -0.156 32.345 32.500 0.001 0.000 0.715 246 K HN 0.529 nan 8.250 nan 0.000 0.439 247 K N 0.392 120.809 120.400 0.028 0.000 2.032 247 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 247 K C 1.377 177.892 176.600 -0.140 0.000 1.048 247 K CA 1.623 57.879 56.287 -0.051 0.000 0.927 247 K CB -0.066 32.412 32.500 -0.036 0.000 0.712 247 K HN 0.142 nan 8.250 nan 0.000 0.441 248 Y N 0.410 120.674 120.300 -0.060 0.000 2.466 248 Y HA 0.132 4.682 4.550 -0.000 0.000 0.272 248 Y C 0.319 176.115 175.900 -0.173 0.000 1.169 248 Y CA 0.407 58.444 58.100 -0.104 0.000 1.285 248 Y CB -0.147 38.231 38.460 -0.137 0.000 1.078 248 Y HN 0.269 nan 8.280 nan 0.000 0.523 249 N N 0.957 119.645 118.700 -0.020 0.000 2.758 249 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 249 N C -0.360 175.074 175.510 -0.127 0.000 1.076 249 N CA -0.202 52.809 53.050 -0.063 0.000 0.696 249 N CB -0.210 38.242 38.487 -0.058 0.000 0.979 249 N HN 0.146 nan 8.380 nan 0.000 0.550 250 R N -0.543 119.861 120.500 -0.161 0.000 3.328 250 R HA 0.536 4.876 4.340 -0.000 0.000 0.232 250 R C 0.240 176.461 176.300 -0.131 0.000 1.606 250 R CA 0.265 56.218 56.100 -0.245 0.000 1.025 250 R CB -0.071 29.894 30.300 -0.558 0.000 1.701 250 R HN 0.291 nan 8.270 nan 0.000 0.526 251 T N -2.145 112.342 114.554 -0.111 0.000 2.942 251 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 251 T C -2.180 172.495 174.700 -0.042 0.000 1.044 251 T CA -1.891 60.175 62.100 -0.057 0.000 1.023 251 T CB 2.370 71.215 68.868 -0.039 0.000 1.123 251 T HN 0.041 nan 8.240 nan 0.000 0.512 252 P HA -0.054 nan 4.420 nan 0.000 0.216 252 P C 1.670 178.952 177.300 -0.030 0.000 1.150 252 P CA 1.612 64.692 63.100 -0.034 0.000 0.837 252 P CB -0.239 31.438 31.700 -0.039 0.000 0.786 253 A N -0.606 122.199 122.820 -0.026 0.000 1.877 253 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 253 A C 2.215 179.806 177.584 0.011 0.000 1.186 253 A CA 1.509 53.536 52.037 -0.017 0.000 0.620 253 A CB -1.683 17.308 19.000 -0.014 0.000 0.822 253 A HN 0.113 nan 8.150 nan 0.000 0.443 254 L N -0.286 120.955 121.223 0.029 0.000 2.083 254 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 254 L C 2.385 179.374 176.870 0.198 0.000 1.083 254 L CA 0.690 55.596 54.840 0.110 0.000 0.752 254 L CB -0.444 41.672 42.059 0.096 0.000 0.899 254 L HN 0.349 nan 8.230 nan 0.000 0.433 255 I N 0.091 120.729 120.570 0.114 0.000 2.252 255 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 255 I C 2.817 178.966 176.117 0.054 0.000 1.102 255 I CA 1.606 62.963 61.300 0.095 0.000 1.385 255 I CB -1.399 36.602 38.000 0.002 0.000 1.064 255 I HN 0.179 nan 8.210 nan 0.000 0.414 256 A N 0.794 123.627 122.820 0.021 0.000 1.933 256 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 256 A C 2.410 180.034 177.584 0.068 0.000 1.175 256 A CA 1.189 53.243 52.037 0.029 0.000 0.628 256 A CB -0.698 18.293 19.000 -0.016 0.000 0.814 256 A HN 0.380 nan 8.150 nan 0.000 0.444 257 L N -1.464 119.772 121.223 0.021 0.000 2.027 257 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 257 L C 2.745 179.563 176.870 -0.087 0.000 1.074 257 L CA 1.573 56.394 54.840 -0.033 0.000 0.745 257 L CB -0.395 41.626 42.059 -0.063 0.000 0.898 257 L HN 0.312 nan 8.230 nan 0.000 0.433 258 R N -0.418 120.016 120.500 -0.112 0.000 2.096 258 R HA -0.246 4.093 4.340 -0.000 0.000 0.235 258 R C 2.263 178.479 176.300 -0.140 0.000 1.127 258 R CA 1.523 57.470 56.100 -0.254 0.000 0.968 258 R CB -0.895 29.111 30.300 -0.490 0.000 0.861 258 R HN 0.329 nan 8.270 nan 0.000 0.440 259 Y N 1.005 121.214 120.300 -0.152 0.000 2.114 259 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 259 Y C 1.857 177.698 175.900 -0.098 0.000 1.165 259 Y CA 2.166 60.199 58.100 -0.111 0.000 1.148 259 Y CB -0.238 38.178 38.460 -0.073 0.000 0.972 259 Y HN 0.153 nan 8.280 nan 0.000 0.504 260 Q N 0.058 119.742 119.800 -0.194 0.000 2.079 260 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 260 Q C 2.546 178.412 176.000 -0.223 0.000 0.974 260 Q CA 1.562 57.202 55.803 -0.272 0.000 0.840 260 Q CB -0.577 28.096 28.738 -0.108 0.000 0.898 260 Q HN 0.554 nan 8.270 nan 0.000 0.430 261 L N 0.743 121.858 121.223 -0.181 0.000 2.079 261 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 261 L C 2.318 179.097 176.870 -0.152 0.000 1.081 261 L CA 1.244 55.991 54.840 -0.154 0.000 0.752 261 L CB -0.344 41.604 42.059 -0.185 0.000 0.896 261 L HN 0.291 nan 8.230 nan 0.000 0.433 262 Q N -0.408 119.278 119.800 -0.189 0.000 2.488 262 Q HA -0.084 4.256 4.340 -0.000 0.000 0.211 262 Q C 1.561 177.458 176.000 -0.172 0.000 0.967 262 Q CA 0.529 56.234 55.803 -0.162 0.000 0.926 262 Q CB 0.194 28.839 28.738 -0.155 0.000 0.992 262 Q HN 0.471 nan 8.270 nan 0.000 0.506 263 R N -0.968 119.395 120.500 -0.228 0.000 2.393 263 R HA 0.140 4.480 4.340 -0.000 0.000 0.244 263 R C 0.788 177.000 176.300 -0.147 0.000 0.920 263 R CA 0.472 56.442 56.100 -0.218 0.000 1.076 263 R CB 0.761 30.858 30.300 -0.337 0.000 1.119 263 R HN 0.239 nan 8.270 nan 0.000 0.524 264 G N 1.546 110.274 108.800 -0.120 0.000 2.136 264 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 264 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 264 G C 0.129 174.982 174.900 -0.077 0.000 0.989 264 G CA -0.218 44.831 45.100 -0.084 0.000 0.682 264 G HN 0.232 nan 8.290 nan 0.000 0.522 265 I N 0.514 121.028 120.570 -0.094 0.000 2.440 265 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 265 I C 0.747 176.836 176.117 -0.047 0.000 0.995 265 I CA -1.041 60.215 61.300 -0.073 0.000 1.306 265 I CB 1.767 39.709 38.000 -0.095 0.000 1.407 265 I HN -0.135 nan 8.210 nan 0.000 0.501 266 V N 6.730 126.633 119.914 -0.020 0.000 2.432 266 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 266 V C 0.115 176.214 176.094 0.007 0.000 1.046 266 V CA -0.487 61.820 62.300 0.011 0.000 0.945 266 V CB 1.393 33.238 31.823 0.036 0.000 0.992 266 V HN 0.506 nan 8.190 nan 0.000 0.471 267 V N 5.196 125.107 119.914 -0.005 0.000 2.532 267 V HA 0.685 4.805 4.120 -0.000 0.000 0.295 267 V C -0.404 175.671 176.094 -0.033 0.000 1.041 267 V CA -0.702 61.588 62.300 -0.018 0.000 0.926 267 V CB 1.550 33.350 31.823 -0.039 0.000 0.992 267 V HN 0.614 nan 8.190 nan 0.000 0.457 268 L N 4.048 125.254 121.223 -0.029 0.000 2.334 268 L HA 0.742 5.082 4.340 -0.000 0.000 0.270 268 L C -0.287 176.554 176.870 -0.049 0.000 1.018 268 L CA -0.587 54.209 54.840 -0.074 0.000 0.811 268 L CB 2.030 44.055 42.059 -0.058 0.000 1.271 268 L HN 1.115 nan 8.230 nan 0.000 0.443 269 N N -1.069 117.566 118.700 -0.108 0.000 2.745 269 N HA 0.562 5.302 4.740 -0.000 0.000 0.256 269 N C -1.574 173.746 175.510 -0.317 0.000 1.268 269 N CA -0.628 52.356 53.050 -0.110 0.000 0.887 269 N CB 2.267 40.764 38.487 0.016 0.000 1.575 269 N HN 0.390 nan 8.380 nan 0.000 0.496 270 T N 0.285 114.667 114.554 -0.286 0.000 2.933 270 T HA 0.742 5.092 4.350 -0.000 0.000 0.305 270 T C -1.593 173.023 174.700 -0.141 0.000 1.092 270 T CA -0.660 61.179 62.100 -0.434 0.000 1.008 270 T CB 1.453 70.045 68.868 -0.460 0.000 1.102 270 T HN 0.641 nan 8.240 nan 0.000 0.469 271 S N 1.506 117.215 115.700 0.016 0.000 2.536 271 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 271 S C 0.061 174.716 174.600 0.092 0.000 1.134 271 S CA -0.736 57.490 58.200 0.045 0.000 0.897 271 S CB 0.930 64.171 63.200 0.067 0.000 1.094 271 S HN 0.635 nan 8.310 nan 0.000 0.473 272 L N 2.526 123.767 121.223 0.030 0.000 2.592 272 L HA 0.330 4.670 4.340 -0.000 0.000 0.227 272 L C 0.338 177.221 176.870 0.023 0.000 1.127 272 L CA 0.346 55.205 54.840 0.032 0.000 0.884 272 L CB -0.118 41.939 42.059 -0.004 0.000 1.065 272 L HN 0.420 nan 8.230 nan 0.000 0.457 273 K N 0.670 121.082 120.400 0.021 0.000 2.213 273 K HA 0.109 4.429 4.320 -0.000 0.000 0.270 273 K C 0.697 177.305 176.600 0.013 0.000 1.002 273 K CA -0.234 56.059 56.287 0.011 0.000 0.868 273 K CB 2.159 34.661 32.500 0.004 0.000 1.093 273 K HN -0.059 nan 8.250 nan 0.000 0.454 274 E N 2.295 122.497 120.200 0.003 0.000 2.085 274 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 274 E C 1.317 177.923 176.600 0.011 0.000 0.994 274 E CA 1.626 58.024 56.400 -0.003 0.000 0.801 274 E CB 0.287 29.984 29.700 -0.005 0.000 0.743 274 E HN 0.575 nan 8.360 nan 0.000 0.453 275 E N 0.552 120.760 120.200 0.014 0.000 2.153 275 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 275 E C 1.975 178.593 176.600 0.030 0.000 0.988 275 E CA 1.338 57.749 56.400 0.020 0.000 0.811 275 E CB 0.030 29.737 29.700 0.012 0.000 0.746 275 E HN 0.213 nan 8.360 nan 0.000 0.466 276 R N -0.354 120.164 120.500 0.030 0.000 2.153 276 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 276 R C 2.050 178.395 176.300 0.076 0.000 1.072 276 R CA 0.765 56.891 56.100 0.042 0.000 0.990 276 R CB -0.088 30.229 30.300 0.029 0.000 0.889 276 R HN 0.226 nan 8.270 nan 0.000 0.452 277 I N 1.630 122.240 120.570 0.068 0.000 2.179 277 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 277 I C 1.898 178.130 176.117 0.192 0.000 1.088 277 I CA 1.650 62.999 61.300 0.082 0.000 1.357 277 I CB -0.834 37.126 38.000 -0.066 0.000 1.051 277 I HN 0.128 nan 8.210 nan 0.000 0.409 278 K N 0.461 120.935 120.400 0.123 0.000 2.057 278 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 278 K C 2.050 178.719 176.600 0.114 0.000 1.049 278 K CA 1.367 57.729 56.287 0.125 0.000 0.931 278 K CB -0.203 32.342 32.500 0.075 0.000 0.714 278 K HN 0.339 nan 8.250 nan 0.000 0.440 279 E N 1.571 121.824 120.200 0.088 0.000 2.058 279 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 279 E C 1.494 178.139 176.600 0.076 0.000 0.997 279 E CA 1.435 57.875 56.400 0.067 0.000 0.801 279 E CB -0.074 29.652 29.700 0.045 0.000 0.746 279 E HN 0.349 nan 8.360 nan 0.000 0.450 280 N N -0.276 118.491 118.700 0.111 0.000 2.258 280 N HA -0.167 4.573 4.740 -0.000 0.000 0.187 280 N C 1.698 177.227 175.510 0.033 0.000 1.012 280 N CA 0.798 53.911 53.050 0.105 0.000 0.870 280 N CB -0.069 38.543 38.487 0.208 0.000 0.977 280 N HN 0.222 nan 8.380 nan 0.000 0.434 281 M N 0.945 120.579 119.600 0.056 0.000 2.460 281 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 281 M C 1.265 177.572 176.300 0.010 0.000 1.071 281 M CA 1.313 56.593 55.300 -0.032 0.000 1.096 281 M CB -0.383 32.220 32.600 0.005 0.000 1.408 281 M HN 0.212 nan 8.290 nan 0.000 0.463 282 Q N -1.040 118.780 119.800 0.032 0.000 2.482 282 Q HA -0.035 4.305 4.340 -0.000 0.000 0.209 282 Q C 1.884 177.932 176.000 0.079 0.000 0.961 282 Q CA 0.283 56.133 55.803 0.078 0.000 0.945 282 Q CB -0.159 28.628 28.738 0.082 0.000 1.012 282 Q HN 0.306 nan 8.270 nan 0.000 0.515 283 V N -0.015 119.828 119.914 -0.118 0.000 2.720 283 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 283 V C 1.049 176.894 176.094 -0.414 0.000 1.082 283 V CA 1.496 63.645 62.300 -0.252 0.000 1.101 283 V CB -0.314 31.212 31.823 -0.495 0.000 0.693 283 V HN 0.296 nan 8.190 nan 0.000 0.479 284 F N 0.469 120.338 119.950 -0.135 0.000 2.811 284 F HA 0.186 4.713 4.527 -0.000 0.000 0.301 284 F C 2.091 177.845 175.800 -0.077 0.000 1.151 284 F CA 0.459 58.332 58.000 -0.212 0.000 1.412 284 F CB -0.268 38.507 39.000 -0.375 0.000 1.113 284 F HN 0.318 nan 8.300 nan 0.000 0.579 285 E N -0.209 120.102 120.200 0.184 0.000 2.400 285 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 285 E C -0.008 176.767 176.600 0.291 0.000 1.012 285 E CA 0.277 56.814 56.400 0.228 0.000 0.875 285 E CB 0.180 30.017 29.700 0.228 0.000 0.859 285 E HN 0.379 nan 8.360 nan 0.000 0.498 286 F N -0.367 119.600 119.950 0.028 0.000 2.650 286 F HA 0.650 5.177 4.527 -0.000 0.000 0.320 286 F C -1.133 174.678 175.800 0.018 0.000 1.091 286 F CA -1.722 56.303 58.000 0.042 0.000 0.962 286 F CB 1.271 40.306 39.000 0.059 0.000 1.363 286 F HN -0.381 nan 8.300 nan 0.000 0.482 287 Q N 1.502 121.327 119.800 0.041 0.000 2.337 287 Q HA 0.610 4.950 4.340 -0.000 0.000 0.270 287 Q C -1.956 174.082 176.000 0.062 0.000 1.043 287 Q CA -0.485 55.275 55.803 -0.072 0.000 0.794 287 Q CB 1.987 30.742 28.738 0.028 0.000 1.281 287 Q HN 0.871 nan 8.270 nan 0.000 0.446 288 L N 2.907 124.071 121.223 -0.098 0.000 2.305 288 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 288 L C 0.285 177.215 176.870 0.101 0.000 1.085 288 L CA -0.685 54.116 54.840 -0.065 0.000 0.813 288 L CB 1.333 43.299 42.059 -0.154 0.000 1.157 288 L HN 0.856 nan 8.230 nan 0.000 0.436 289 S N 1.113 116.964 115.700 0.253 0.000 2.576 289 S HA -0.050 4.420 4.470 -0.000 0.000 0.272 289 S C 1.280 175.950 174.600 0.117 0.000 1.352 289 S CA 0.019 58.327 58.200 0.180 0.000 1.021 289 S CB 1.341 64.661 63.200 0.200 0.000 0.887 289 S HN 0.702 nan 8.310 nan 0.000 0.542 290 S N 0.678 116.427 115.700 0.082 0.000 2.383 290 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 290 S C 1.742 176.385 174.600 0.071 0.000 1.030 290 S CA 1.667 59.904 58.200 0.062 0.000 1.002 290 S CB -0.725 62.502 63.200 0.044 0.000 0.829 290 S HN 0.838 nan 8.310 nan 0.000 0.467 291 E N 1.118 121.364 120.200 0.077 0.000 2.106 291 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 291 E C 1.578 178.230 176.600 0.087 0.000 0.984 291 E CA 1.422 57.866 56.400 0.073 0.000 0.806 291 E CB -0.256 29.483 29.700 0.065 0.000 0.750 291 E HN 0.481 nan 8.360 nan 0.000 0.458 292 D N -0.781 119.691 120.400 0.119 0.000 2.224 292 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 292 D C 1.643 178.001 176.300 0.097 0.000 0.965 292 D CA 0.539 54.615 54.000 0.126 0.000 0.852 292 D CB 0.010 40.939 40.800 0.215 0.000 0.947 292 D HN 0.233 nan 8.370 nan 0.000 0.494 293 M N 0.500 120.167 119.600 0.112 0.000 2.175 293 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 293 M C 1.890 178.281 176.300 0.152 0.000 1.063 293 M CA 1.143 56.541 55.300 0.163 0.000 1.119 293 M CB -0.513 32.167 32.600 0.133 0.000 1.377 293 M HN -0.022 nan 8.290 nan 0.000 0.415 294 K N -0.374 120.086 120.400 0.099 0.000 2.097 294 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 294 K C 2.012 178.646 176.600 0.057 0.000 1.050 294 K CA 0.970 57.304 56.287 0.078 0.000 0.938 294 K CB -0.195 32.340 32.500 0.059 0.000 0.718 294 K HN 0.125 nan 8.250 nan 0.000 0.442 295 V N 2.005 121.947 119.914 0.047 0.000 2.295 295 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 295 V C 2.200 178.284 176.094 -0.016 0.000 1.049 295 V CA 1.631 63.945 62.300 0.024 0.000 1.024 295 V CB -0.430 31.412 31.823 0.032 0.000 0.648 295 V HN 0.284 nan 8.190 nan 0.000 0.447 296 L N -0.268 120.916 121.223 -0.065 0.000 2.131 296 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 296 L C 2.313 179.064 176.870 -0.198 0.000 1.092 296 L CA 1.381 56.069 54.840 -0.252 0.000 0.759 296 L CB -0.775 40.935 42.059 -0.582 0.000 0.903 296 L HN 0.342 nan 8.230 nan 0.000 0.435 297 D N 0.329 120.731 120.400 0.003 0.000 2.218 297 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 297 D C 2.078 178.407 176.300 0.049 0.000 0.976 297 D CA 1.387 55.445 54.000 0.096 0.000 0.853 297 D CB -0.182 40.695 40.800 0.128 0.000 0.939 297 D HN 0.358 nan 8.370 nan 0.000 0.481 298 G N 0.060 108.876 108.800 0.026 0.000 2.679 298 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 298 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 298 G C 1.486 176.408 174.900 0.036 0.000 1.137 298 G CA -0.077 45.041 45.100 0.029 0.000 0.787 298 G HN 0.270 nan 8.290 nan 0.000 0.534 299 L N -0.035 121.213 121.223 0.041 0.000 2.554 299 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 299 L C 0.957 177.922 176.870 0.158 0.000 1.137 299 L CA -0.492 54.417 54.840 0.115 0.000 0.863 299 L CB -0.353 41.788 42.059 0.137 0.000 0.985 299 L HN 0.056 nan 8.230 nan 0.000 0.451 300 N N 2.064 120.822 118.700 0.098 0.000 2.359 300 N HA -0.096 4.644 4.740 -0.000 0.000 0.261 300 N C 0.796 176.327 175.510 0.035 0.000 1.267 300 N CA 0.508 53.608 53.050 0.084 0.000 0.864 300 N CB 0.342 38.862 38.487 0.055 0.000 1.063 300 N HN 0.255 nan 8.380 nan 0.000 0.474 301 R N 1.670 122.176 120.500 0.011 0.000 2.534 301 R HA 0.171 4.511 4.340 -0.000 0.000 0.438 301 R C -0.110 176.150 176.300 -0.065 0.000 0.913 301 R CA -0.557 55.505 56.100 -0.063 0.000 1.130 301 R CB -0.810 29.385 30.300 -0.175 0.000 1.611 301 R HN 0.475 nan 8.270 nan 0.000 0.571 302 N N 1.337 120.017 118.700 -0.033 0.000 2.725 302 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 302 N C -0.880 174.593 175.510 -0.062 0.000 1.031 302 N CA 0.904 53.928 53.050 -0.042 0.000 0.720 302 N CB -0.647 37.821 38.487 -0.032 0.000 0.930 302 N HN 0.588 nan 8.380 nan 0.000 0.543 303 M N 1.196 120.762 119.600 -0.057 0.000 2.080 303 M HA 0.299 4.779 4.480 -0.000 0.000 0.350 303 M C -0.101 176.123 176.300 -0.126 0.000 1.143 303 M CA -0.300 54.918 55.300 -0.136 0.000 1.064 303 M CB 0.605 33.081 32.600 -0.207 0.000 1.429 303 M HN 0.199 nan 8.290 nan 0.000 0.418 304 R N 3.723 124.145 120.500 -0.129 0.000 2.233 304 R HA 0.214 4.554 4.340 -0.000 0.000 0.334 304 R C -0.437 175.853 176.300 -0.017 0.000 1.037 304 R CA -0.104 55.950 56.100 -0.077 0.000 0.920 304 R CB 0.304 30.526 30.300 -0.129 0.000 1.137 304 R HN 0.864 nan 8.270 nan 0.000 0.492 305 Y N 3.308 123.715 120.300 0.178 0.000 2.224 305 Y HA -0.082 4.467 4.550 -0.000 0.000 0.289 305 Y C 0.862 176.911 175.900 0.248 0.000 1.146 305 Y CA 0.841 59.051 58.100 0.183 0.000 1.182 305 Y CB 0.359 38.913 38.460 0.156 0.000 0.983 305 Y HN 0.405 nan 8.280 nan 0.000 0.524 306 I N 2.628 123.451 120.570 0.422 0.000 2.621 306 I HA 0.154 4.324 4.170 -0.000 0.000 0.276 306 I C -1.916 174.431 176.117 0.383 0.000 1.118 306 I CA -1.488 60.102 61.300 0.484 0.000 1.159 306 I CB 1.357 39.703 38.000 0.577 0.000 1.357 306 I HN -0.069 nan 8.210 nan 0.000 0.513 307 P HA 0.044 nan 4.420 nan 0.000 0.249 307 P C 0.741 178.570 177.300 0.883 0.000 1.229 307 P CA 0.329 63.712 63.100 0.471 0.000 0.788 307 P CB 0.489 32.467 31.700 0.463 0.000 1.072 308 A N 0.203 123.518 122.820 0.824 0.000 2.687 308 A HA -0.168 4.151 4.320 -0.000 0.000 0.299 308 A C 1.698 179.706 177.584 0.706 0.000 1.497 308 A CA 0.734 53.275 52.037 0.839 0.000 0.751 308 A CB -2.189 17.219 19.000 0.679 0.000 1.048 308 A HN 0.403 nan 8.150 nan 0.000 0.464 309 A N 0.241 123.323 122.820 0.436 0.000 1.986 309 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 309 A C 1.923 179.537 177.584 0.049 0.000 1.171 309 A CA 1.833 53.993 52.037 0.206 0.000 0.640 309 A CB -0.831 18.232 19.000 0.105 0.000 0.811 309 A HN 1.906 nan 8.150 nan 0.000 0.451 310 I N -5.347 115.202 120.570 -0.035 0.000 3.083 310 I HA -0.014 4.156 4.170 -0.000 0.000 0.273 310 I C 1.486 177.542 176.117 -0.102 0.000 1.297 310 I CA 1.093 62.299 61.300 -0.157 0.000 1.452 310 I CB -0.350 37.444 38.000 -0.343 0.000 1.078 310 I HN 0.123 nan 8.210 nan 0.000 0.484 311 F N 1.658 121.666 119.950 0.097 0.000 2.727 311 F HA 0.308 4.835 4.527 -0.000 0.000 0.302 311 F C 1.220 177.004 175.800 -0.026 0.000 1.097 311 F CA -0.253 57.842 58.000 0.157 0.000 1.330 311 F CB 0.037 39.101 39.000 0.106 0.000 1.084 311 F HN -0.147 nan 8.300 nan 0.000 0.578 312 K N 0.207 120.512 120.400 -0.159 0.000 2.485 312 K HA 0.277 4.597 4.320 -0.000 0.000 0.277 312 K C 1.226 177.737 176.600 -0.147 0.000 0.990 312 K CA 1.027 56.972 56.287 -0.570 0.000 0.994 312 K CB 0.197 32.310 32.500 -0.645 0.000 0.906 312 K HN 0.334 nan 8.250 nan 0.000 0.488 313 G N 0.982 109.681 108.800 -0.168 0.000 2.279 313 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 313 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 313 G C -0.012 174.864 174.900 -0.040 0.000 1.015 313 G CA -0.130 44.970 45.100 -0.000 0.000 0.621 313 G HN 0.767 nan 8.290 nan 0.000 0.506 314 H N 3.157 121.983 119.070 -0.406 0.000 2.886 314 H HA 0.261 4.816 4.556 -0.000 0.000 0.329 314 H C -0.894 174.236 175.328 -0.330 0.000 1.044 314 H CA -0.445 55.101 56.048 -0.836 0.000 1.456 314 H CB 1.334 30.471 29.762 -1.042 0.000 1.464 314 H HN 0.107 nan 8.280 nan 0.000 0.573 315 P HA -0.150 nan 4.420 nan 0.000 0.217 315 P C 0.441 177.778 177.300 0.062 0.000 1.148 315 P CA 1.338 64.403 63.100 -0.059 0.000 0.834 315 P CB 0.393 32.006 31.700 -0.144 0.000 0.783 316 N N -2.663 116.188 118.700 0.252 0.000 2.251 316 N HA 0.007 4.747 4.740 -0.000 0.000 0.217 316 N C -0.353 175.030 175.510 -0.212 0.000 1.124 316 N CA -0.246 52.764 53.050 -0.066 0.000 0.843 316 N CB -0.411 37.961 38.487 -0.191 0.000 1.024 316 N HN 0.202 nan 8.380 nan 0.000 0.501 317 W N 4.908 126.036 121.300 -0.286 0.000 2.520 317 W HA 0.055 4.715 4.660 -0.000 0.000 0.337 317 W C -1.290 174.982 176.519 -0.412 0.000 1.406 317 W CA -1.288 55.841 57.345 -0.361 0.000 1.318 317 W CB 0.702 30.050 29.460 -0.187 0.000 1.338 317 W HN 0.100 nan 8.180 nan 0.000 0.570 318 P HA -0.099 nan 4.420 nan 0.000 0.241 318 P C 0.451 177.161 177.300 -0.984 0.000 1.191 318 P CA 0.991 63.501 63.100 -0.985 0.000 0.771 318 P CB 0.068 31.161 31.700 -1.013 0.000 0.929 319 F N 0.015 119.242 119.950 -1.205 0.000 2.713 319 F HA 0.282 4.808 4.527 -0.000 0.000 0.294 319 F C 1.231 176.674 175.800 -0.595 0.000 1.152 319 F CA -1.317 56.078 58.000 -1.008 0.000 1.385 319 F CB -1.012 37.304 39.000 -1.141 0.000 0.981 319 F HN -0.239 nan 8.300 nan 0.000 0.514 320 L N 0.880 122.005 121.223 -0.165 0.000 2.485 320 L HA 0.035 4.374 4.340 -0.000 0.000 0.275 320 L C 0.663 177.513 176.870 -0.034 0.000 1.207 320 L CA 0.046 54.931 54.840 0.074 0.000 0.855 320 L CB 0.261 42.336 42.059 0.027 0.000 1.114 320 L HN 0.075 nan 8.230 nan 0.000 0.485 321 D N 2.121 122.526 120.400 0.008 0.000 2.357 321 D HA 0.068 4.708 4.640 -0.000 0.000 0.242 321 D C 0.173 176.390 176.300 -0.140 0.000 1.153 321 D CA -0.225 53.753 54.000 -0.036 0.000 0.918 321 D CB 0.774 41.580 40.800 0.009 0.000 1.181 321 D HN 0.361 nan 8.370 nan 0.000 0.435 322 E N 0.431 120.568 120.200 -0.105 0.000 2.374 322 E HA 0.087 4.437 4.350 -0.000 0.000 0.260 322 E C 0.011 176.543 176.600 -0.114 0.000 1.101 322 E CA -0.173 56.144 56.400 -0.139 0.000 0.907 322 E CB 0.259 29.958 29.700 -0.003 0.000 1.014 322 E HN 0.283 nan 8.360 nan 0.000 0.427 323 Y N 0.000 120.330 120.300 0.050 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.123 58.100 0.037 0.000 1.940 323 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758