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 1jf7_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.654 176.600 0.089 0.000 1.382 2 E CA 0.000 56.436 56.400 0.060 0.000 0.976 2 E CB 0.000 29.729 29.700 0.049 0.000 0.812 3 M N -0.007 119.652 119.600 0.098 0.000 2.486 3 M HA 0.165 4.669 4.480 0.041 0.000 0.264 3 M C 1.697 178.130 176.300 0.223 0.000 1.125 3 M CA 1.121 56.515 55.300 0.157 0.000 1.144 3 M CB 0.212 32.878 32.600 0.111 0.000 1.353 3 M HN 0.663 nan 8.290 nan 0.000 0.466 4 E N 1.060 121.350 120.200 0.150 0.000 2.418 4 E HA -0.197 4.178 4.350 0.041 0.000 0.197 4 E C 1.631 178.362 176.600 0.217 0.000 1.026 4 E CA 1.032 57.525 56.400 0.155 0.000 0.862 4 E CB 0.181 29.919 29.700 0.063 0.000 0.799 4 E HN 0.618 nan 8.360 nan 0.000 0.518 5 K N -0.001 120.503 120.400 0.174 0.000 2.168 5 K HA -0.038 4.307 4.320 0.041 0.000 0.201 5 K C 2.047 178.734 176.600 0.144 0.000 1.049 5 K CA 0.748 57.120 56.287 0.142 0.000 0.974 5 K CB -0.179 32.375 32.500 0.089 0.000 0.792 5 K HN -0.027 nan 8.250 nan 0.000 0.463 6 E N 0.603 120.902 120.200 0.165 0.000 2.160 6 E HA -0.208 4.167 4.350 0.041 0.000 0.195 6 E C 1.735 178.388 176.600 0.088 0.000 0.991 6 E CA 0.902 57.376 56.400 0.124 0.000 0.810 6 E CB -0.156 29.661 29.700 0.196 0.000 0.742 6 E HN 0.412 nan 8.360 nan 0.000 0.466 7 F N 1.818 121.827 119.950 0.099 0.000 2.126 7 F HA -0.173 4.379 4.527 0.040 0.000 0.299 7 F C 1.945 177.779 175.800 0.058 0.000 1.096 7 F CA 1.944 60.009 58.000 0.109 0.000 1.255 7 F CB 0.039 39.175 39.000 0.226 0.000 0.997 7 F HN 0.021 nan 8.300 nan 0.000 0.479 8 E N -0.540 119.781 120.200 0.201 0.000 2.107 8 E HA -0.226 4.148 4.350 0.041 0.000 0.191 8 E C 2.189 178.751 176.600 -0.064 0.000 0.982 8 E CA 0.976 57.423 56.400 0.078 0.000 0.809 8 E CB -0.269 29.517 29.700 0.144 0.000 0.756 8 E HN 0.549 nan 8.360 nan 0.000 0.459 9 Q N 0.286 120.043 119.800 -0.072 0.000 2.061 9 Q HA -0.193 4.171 4.340 0.041 0.000 0.204 9 Q C 2.048 177.901 176.000 -0.245 0.000 0.984 9 Q CA 1.148 56.879 55.803 -0.119 0.000 0.846 9 Q CB 0.098 28.783 28.738 -0.089 0.000 0.902 9 Q HN 0.233 nan 8.270 nan 0.000 0.421 10 I N 0.590 120.910 120.570 -0.415 0.000 2.394 10 I HA -0.203 3.992 4.170 0.041 0.000 0.251 10 I C 1.661 177.359 176.117 -0.697 0.000 1.136 10 I CA 1.348 62.200 61.300 -0.747 0.000 1.425 10 I CB -1.137 36.002 38.000 -1.435 0.000 1.079 10 I HN 0.204 nan 8.210 nan 0.000 0.425 11 D N 0.813 120.935 120.400 -0.464 0.000 2.085 11 D HA -0.207 4.457 4.640 0.041 0.000 0.199 11 D C 2.200 178.424 176.300 -0.127 0.000 0.981 11 D CA 1.200 55.073 54.000 -0.212 0.000 0.834 11 D CB 0.121 40.835 40.800 -0.144 0.000 0.992 11 D HN 0.005 nan 8.370 nan 0.000 0.457 12 K N -0.082 120.255 120.400 -0.105 0.000 2.209 12 K HA 0.009 4.353 4.320 0.041 0.000 0.204 12 K C 1.821 178.370 176.600 -0.086 0.000 1.048 12 K CA 0.979 57.227 56.287 -0.065 0.000 0.940 12 K CB -0.119 32.354 32.500 -0.045 0.000 0.729 12 K HN -0.063 nan 8.250 nan 0.000 0.451 13 S N -0.581 115.036 115.700 -0.139 0.000 2.481 13 S HA 0.064 4.559 4.470 0.041 0.000 0.231 13 S C 0.921 175.440 174.600 -0.136 0.000 0.996 13 S CA 0.774 58.889 58.200 -0.142 0.000 0.942 13 S CB -0.183 62.902 63.200 -0.191 0.000 0.768 13 S HN 0.638 nan 8.310 nan 0.000 0.520 14 G N 1.524 110.238 108.800 -0.143 0.000 2.323 14 G HA2 -0.261 3.724 3.960 0.041 0.000 0.292 14 G HA3 -0.261 3.724 3.960 0.041 0.000 0.292 14 G C 0.389 175.218 174.900 -0.118 0.000 1.040 14 G CA 0.566 45.617 45.100 -0.083 0.000 0.942 14 G HN 0.536 nan 8.290 nan 0.000 0.506 15 S N -1.575 113.957 115.700 -0.280 0.000 2.568 15 S HA 0.212 4.706 4.470 0.041 0.000 0.232 15 S C 1.549 175.990 174.600 -0.264 0.000 0.975 15 S CA 0.186 58.232 58.200 -0.256 0.000 0.949 15 S CB -0.100 62.922 63.200 -0.296 0.000 0.829 15 S HN 0.597 nan 8.310 nan 0.000 0.479 16 W N 2.541 123.785 121.300 -0.094 0.000 2.321 16 W HA -0.246 4.438 4.660 0.040 0.000 0.306 16 W C 2.630 179.159 176.519 0.017 0.000 1.217 16 W CA 1.160 58.458 57.345 -0.078 0.000 1.257 16 W CB -0.333 29.062 29.460 -0.108 0.000 1.145 16 W HN 0.393 nan 8.180 nan 0.000 0.509 17 A N 0.068 123.030 122.820 0.238 0.000 1.972 17 A HA -0.052 4.293 4.320 0.041 0.000 0.219 17 A C 2.001 179.690 177.584 0.176 0.000 1.169 17 A CA 2.098 54.264 52.037 0.216 0.000 0.635 17 A CB -1.125 17.961 19.000 0.143 0.000 0.810 17 A HN 0.225 nan 8.150 nan 0.000 0.446 18 A N 0.042 122.909 122.820 0.079 0.000 1.929 18 A HA 0.038 4.382 4.320 0.041 0.000 0.216 18 A C 2.053 179.658 177.584 0.036 0.000 1.176 18 A CA 1.281 53.334 52.037 0.027 0.000 0.628 18 A CB -0.460 18.520 19.000 -0.033 0.000 0.816 18 A HN 0.473 nan 8.150 nan 0.000 0.444 19 I N -1.814 118.779 120.570 0.039 0.000 2.252 19 I HA -0.214 3.981 4.170 0.041 0.000 0.245 19 I C 2.494 178.715 176.117 0.174 0.000 1.102 19 I CA 1.571 62.910 61.300 0.066 0.000 1.385 19 I CB -0.770 37.240 38.000 0.017 0.000 1.064 19 I HN 0.474 nan 8.210 nan 0.000 0.414 20 Y N 2.107 122.481 120.300 0.124 0.000 2.128 20 Y HA -0.336 4.238 4.550 0.039 0.000 0.284 20 Y C 2.847 178.804 175.900 0.096 0.000 1.154 20 Y CA 2.134 60.314 58.100 0.133 0.000 1.149 20 Y CB -0.676 37.869 38.460 0.142 0.000 0.976 20 Y HN 0.197 nan 8.280 nan 0.000 0.505 21 Q N -0.115 119.668 119.800 -0.029 0.000 2.062 21 Q HA -0.308 4.057 4.340 0.041 0.000 0.209 21 Q C 1.933 177.893 176.000 -0.067 0.000 0.996 21 Q CA 2.436 58.188 55.803 -0.085 0.000 0.859 21 Q CB -0.506 28.229 28.738 -0.005 0.000 0.920 21 Q HN 0.564 nan 8.270 nan 0.000 0.415 22 D N -0.270 120.121 120.400 -0.015 0.000 2.117 22 D HA -0.141 4.524 4.640 0.041 0.000 0.197 22 D C 1.831 178.157 176.300 0.043 0.000 0.987 22 D CA 1.388 55.404 54.000 0.028 0.000 0.829 22 D CB -0.144 40.673 40.800 0.027 0.000 0.961 22 D HN 0.402 nan 8.370 nan 0.000 0.460 23 I N -0.393 120.183 120.570 0.009 0.000 2.226 23 I HA -0.211 3.984 4.170 0.041 0.000 0.245 23 I C 2.400 178.491 176.117 -0.043 0.000 1.100 23 I CA 0.773 62.081 61.300 0.013 0.000 1.374 23 I CB -0.065 37.974 38.000 0.064 0.000 1.057 23 I HN -0.063 nan 8.210 nan 0.000 0.413 24 R N -0.214 120.196 120.500 -0.149 0.000 2.115 24 R HA -0.218 4.147 4.340 0.041 0.000 0.230 24 R C 2.285 178.555 176.300 -0.050 0.000 1.111 24 R CA 1.364 57.369 56.100 -0.158 0.000 0.976 24 R CB -0.433 29.680 30.300 -0.310 0.000 0.870 24 R HN 0.427 nan 8.270 nan 0.000 0.445 25 H N -0.088 118.925 119.070 -0.096 0.000 2.428 25 H HA 0.061 4.641 4.556 0.040 0.000 0.296 25 H C 1.075 176.371 175.328 -0.053 0.000 1.062 25 H CA 1.480 57.489 56.048 -0.065 0.000 1.350 25 H CB 0.368 30.098 29.762 -0.054 0.000 1.403 25 H HN 0.134 nan 8.280 nan 0.000 0.533 26 E N 0.336 120.482 120.200 -0.090 0.000 2.400 26 E HA 0.188 4.562 4.350 0.041 0.000 0.195 26 E C 0.710 177.243 176.600 -0.111 0.000 1.012 26 E CA 0.494 56.820 56.400 -0.123 0.000 0.875 26 E CB 0.047 29.738 29.700 -0.015 0.000 0.859 26 E HN 0.480 nan 8.360 nan 0.000 0.498 27 A N 2.246 125.020 122.820 -0.077 0.000 2.561 27 A HA 0.095 4.440 4.320 0.041 0.000 0.234 27 A C 0.886 178.406 177.584 -0.107 0.000 1.055 27 A CA 0.202 52.214 52.037 -0.042 0.000 0.756 27 A CB 0.048 19.049 19.000 0.002 0.000 0.986 27 A HN 0.186 nan 8.150 nan 0.000 0.505 28 S N 0.822 116.450 115.700 -0.119 0.000 2.608 28 S HA 0.452 4.947 4.470 0.041 0.000 0.261 28 S C -0.379 173.977 174.600 -0.407 0.000 1.314 28 S CA -0.036 57.950 58.200 -0.356 0.000 0.992 28 S CB 1.005 63.908 63.200 -0.496 0.000 0.935 28 S HN 0.771 nan 8.310 nan 0.000 0.564 29 D N -0.133 119.796 120.400 -0.784 0.000 2.479 29 D HA 0.499 5.163 4.640 0.041 0.000 0.246 29 D C -1.758 174.056 176.300 -0.810 0.000 1.336 29 D CA -0.395 53.302 54.000 -0.506 0.000 0.967 29 D CB 0.301 40.940 40.800 -0.270 0.000 1.275 29 D HN 0.325 nan 8.370 nan 0.000 0.577 30 F N 2.847 122.478 119.950 -0.531 0.000 2.556 30 F HA 0.602 5.154 4.527 0.041 0.000 0.327 30 F C -1.601 174.187 175.800 -0.020 0.000 1.059 30 F CA -2.013 55.727 58.000 -0.433 0.000 0.953 30 F CB 1.219 39.743 39.000 -0.794 0.000 1.227 30 F HN 0.095 nan 8.300 nan 0.000 0.478 31 P HA 0.092 nan 4.420 nan 0.000 0.269 31 P C -0.704 176.777 177.300 0.301 0.000 1.209 31 P CA -0.143 63.089 63.100 0.220 0.000 0.776 31 P CB 0.702 32.488 31.700 0.143 0.000 0.876 32 C N 2.772 122.209 119.300 0.228 0.000 2.814 32 C HA 0.252 4.737 4.460 0.041 0.000 0.242 32 C C 1.998 177.039 174.990 0.084 0.000 1.704 32 C CA -0.544 58.585 59.018 0.185 0.000 1.608 32 C CB -1.022 26.816 27.740 0.162 0.000 2.939 32 C HN 0.609 nan 8.230 nan 0.000 0.512 33 R N 0.548 121.091 120.500 0.073 0.000 2.105 33 R HA -0.092 4.273 4.340 0.041 0.000 0.239 33 R C 1.826 178.109 176.300 -0.027 0.000 1.135 33 R CA 1.265 57.379 56.100 0.024 0.000 0.967 33 R CB -0.474 29.844 30.300 0.029 0.000 0.861 33 R HN 0.486 nan 8.270 nan 0.000 0.442 34 V N 1.520 121.419 119.914 -0.025 0.000 2.343 34 V HA -0.210 3.935 4.120 0.041 0.000 0.247 34 V C 2.612 178.503 176.094 -0.339 0.000 1.051 34 V CA 1.877 64.113 62.300 -0.107 0.000 1.036 34 V CB -0.789 31.024 31.823 -0.016 0.000 0.654 34 V HN 0.377 nan 8.190 nan 0.000 0.451 35 A N -0.754 121.877 122.820 -0.315 0.000 1.972 35 A HA -0.171 4.174 4.320 0.041 0.000 0.219 35 A C 2.128 179.509 177.584 -0.339 0.000 1.169 35 A CA 1.422 53.141 52.037 -0.531 0.000 0.635 35 A CB -0.288 18.670 19.000 -0.070 0.000 0.810 35 A HN 0.401 nan 8.150 nan 0.000 0.446 36 K N -0.552 119.746 120.400 -0.171 0.000 2.444 36 K HA 0.187 4.532 4.320 0.041 0.000 0.193 36 K C -0.243 176.298 176.600 -0.099 0.000 1.024 36 K CA -0.262 55.966 56.287 -0.098 0.000 1.077 36 K CB -0.207 32.272 32.500 -0.036 0.000 0.833 36 K HN 0.281 nan 8.250 nan 0.000 0.517 37 L N 1.659 122.797 121.223 -0.141 0.000 2.485 37 L HA 0.049 4.413 4.340 0.041 0.000 0.275 37 L C -1.346 175.474 176.870 -0.084 0.000 1.207 37 L CA -1.490 53.290 54.840 -0.101 0.000 0.855 37 L CB 0.316 42.306 42.059 -0.114 0.000 1.114 37 L HN -0.089 nan 8.230 nan 0.000 0.485 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 1.130 178.411 177.300 -0.032 0.000 1.154 38 P CA 1.699 64.779 63.100 -0.033 0.000 0.865 38 P CB 0.080 31.769 31.700 -0.019 0.000 0.789 39 K N -1.514 118.865 120.400 -0.035 0.000 2.442 39 K HA -0.059 4.285 4.320 0.041 0.000 0.198 39 K C 1.005 177.595 176.600 -0.017 0.000 1.042 39 K CA 1.302 57.578 56.287 -0.018 0.000 0.958 39 K CB -0.494 31.999 32.500 -0.012 0.000 0.766 39 K HN 0.065 nan 8.250 nan 0.000 0.474 40 N N 0.954 119.616 118.700 -0.063 0.000 2.205 40 N HA 0.011 4.775 4.740 0.041 0.000 0.201 40 N C 0.847 176.341 175.510 -0.025 0.000 1.128 40 N CA 0.072 53.080 53.050 -0.070 0.000 0.867 40 N CB 0.481 38.756 38.487 -0.355 0.000 0.996 40 N HN 0.225 nan 8.380 nan 0.000 0.503 41 K N 1.331 121.718 120.400 -0.023 0.000 2.044 41 K HA -0.074 4.270 4.320 0.041 0.000 0.210 41 K C 0.400 177.014 176.600 0.022 0.000 1.049 41 K CA 1.203 57.487 56.287 -0.005 0.000 0.927 41 K CB 0.105 32.602 32.500 -0.005 0.000 0.713 41 K HN 0.060 nan 8.250 nan 0.000 0.443 42 N N 0.722 119.442 118.700 0.034 0.000 2.434 42 N HA 0.005 4.769 4.740 0.041 0.000 0.196 42 N C 0.668 176.219 175.510 0.069 0.000 1.183 42 N CA 0.363 53.435 53.050 0.038 0.000 0.849 42 N CB 0.250 38.757 38.487 0.034 0.000 0.992 42 N HN 0.201 nan 8.380 nan 0.000 0.460 43 R N -0.309 120.261 120.500 0.116 0.000 2.397 43 R HA 0.218 4.583 4.340 0.041 0.000 0.241 43 R C -0.494 175.906 176.300 0.167 0.000 0.914 43 R CA -0.056 56.151 56.100 0.178 0.000 1.071 43 R CB 0.362 30.847 30.300 0.309 0.000 1.116 43 R HN 0.079 nan 8.270 nan 0.000 0.524 44 N N 0.737 119.506 118.700 0.114 0.000 2.372 44 N HA 0.186 4.950 4.740 0.041 0.000 0.285 44 N C 0.364 175.859 175.510 -0.025 0.000 1.008 44 N CA -0.340 52.760 53.050 0.083 0.000 0.880 44 N CB 1.681 40.234 38.487 0.110 0.000 1.239 44 N HN -0.040 nan 8.380 nan 0.000 0.484 45 R N 1.285 121.725 120.500 -0.100 0.000 2.075 45 R HA -0.043 4.321 4.340 0.041 0.000 0.232 45 R C -0.105 175.902 176.300 -0.488 0.000 1.126 45 R CA 1.332 57.218 56.100 -0.356 0.000 0.963 45 R CB -0.113 29.848 30.300 -0.565 0.000 0.858 45 R HN 0.519 nan 8.270 nan 0.000 0.435 46 Y N -0.504 119.805 120.300 0.016 0.000 2.376 46 Y HA 0.344 4.917 4.550 0.037 0.000 0.340 46 Y C 0.947 176.858 175.900 0.017 0.000 0.965 46 Y CA -0.965 57.143 58.100 0.013 0.000 1.078 46 Y CB 1.587 40.052 38.460 0.007 0.000 1.193 46 Y HN -0.285 nan 8.280 nan 0.000 0.452 47 R N 0.540 121.133 120.500 0.156 0.000 2.189 47 R HA -0.110 4.254 4.340 0.041 0.000 0.223 47 R C 0.372 176.726 176.300 0.089 0.000 1.092 47 R CA 1.560 57.716 56.100 0.093 0.000 0.989 47 R CB 0.028 30.367 30.300 0.065 0.000 0.876 47 R HN 0.740 nan 8.270 nan 0.000 0.457 48 D N -0.984 119.481 120.400 0.108 0.000 2.363 48 D HA 0.017 4.682 4.640 0.041 0.000 0.214 48 D C -0.287 176.044 176.300 0.052 0.000 1.093 48 D CA 0.022 54.061 54.000 0.065 0.000 0.837 48 D CB 0.378 41.203 40.800 0.041 0.000 0.948 48 D HN -0.140 nan 8.370 nan 0.000 0.507 49 V N 0.707 120.675 119.914 0.090 0.000 2.376 49 V HA 0.499 4.644 4.120 0.041 0.000 0.287 49 V C -0.381 175.748 176.094 0.058 0.000 1.015 49 V CA -0.547 61.784 62.300 0.052 0.000 0.834 49 V CB 1.382 33.247 31.823 0.070 0.000 1.001 49 V HN 0.057 nan 8.190 nan 0.000 0.428 50 S N 6.285 121.985 115.700 -0.000 0.000 2.549 50 S HA 0.680 5.174 4.470 0.041 0.000 0.280 50 S C -2.907 171.640 174.600 -0.089 0.000 1.109 50 S CA -1.146 57.064 58.200 0.018 0.000 0.905 50 S CB 2.760 65.985 63.200 0.041 0.000 1.081 50 S HN 0.571 nan 8.310 nan 0.000 0.477 51 P HA 0.347 nan 4.420 nan 0.000 0.279 51 P C -0.923 176.367 177.300 -0.016 0.000 1.239 51 P CA -0.451 62.604 63.100 -0.075 0.000 0.789 51 P CB 0.189 31.910 31.700 0.035 0.000 0.933 52 F N 1.522 121.510 119.950 0.063 0.000 2.518 52 F HA 0.012 4.564 4.527 0.042 0.000 0.359 52 F C 1.906 177.710 175.800 0.006 0.000 1.118 52 F CA 0.295 58.333 58.000 0.064 0.000 1.287 52 F CB -0.389 38.645 39.000 0.056 0.000 1.132 52 F HN 0.315 nan 8.300 nan 0.000 0.587 53 D N 0.500 121.064 120.400 0.274 0.000 2.158 53 D HA -0.254 4.411 4.640 0.041 0.000 0.197 53 D C 2.030 178.392 176.300 0.104 0.000 0.995 53 D CA 2.174 56.270 54.000 0.160 0.000 0.846 53 D CB -0.422 40.465 40.800 0.145 0.000 0.941 53 D HN 0.797 nan 8.370 nan 0.000 0.456 54 H N -0.342 118.772 119.070 0.072 0.000 2.495 54 H HA 0.084 4.664 4.556 0.041 0.000 0.287 54 H C 1.224 176.586 175.328 0.056 0.000 1.033 54 H CA 1.644 57.687 56.048 -0.008 0.000 1.307 54 H CB -0.061 29.586 29.762 -0.192 0.000 1.401 54 H HN 0.038 nan 8.280 nan 0.000 0.555 55 S N 0.064 115.511 115.700 -0.421 0.000 2.730 55 S HA 0.172 4.667 4.470 0.041 0.000 0.244 55 S C 0.549 175.129 174.600 -0.033 0.000 1.022 55 S CA -0.804 57.295 58.200 -0.168 0.000 1.014 55 S CB -0.059 63.059 63.200 -0.138 0.000 0.963 55 S HN 0.616 nan 8.310 nan 0.000 0.540 56 R N 1.281 121.775 120.500 -0.010 0.000 2.594 56 R HA 0.373 4.738 4.340 0.041 0.000 0.272 56 R C -0.293 176.009 176.300 0.003 0.000 1.074 56 R CA -0.550 55.559 56.100 0.015 0.000 1.105 56 R CB 0.194 30.538 30.300 0.073 0.000 1.008 56 R HN 0.123 nan 8.270 nan 0.000 0.472 57 I N 2.794 123.342 120.570 -0.037 0.000 2.416 57 I HA 0.119 4.313 4.170 0.041 0.000 0.288 57 I C 0.342 176.430 176.117 -0.048 0.000 1.051 57 I CA -0.228 61.042 61.300 -0.049 0.000 1.375 57 I CB 0.947 38.889 38.000 -0.098 0.000 1.407 57 I HN 0.653 nan 8.210 nan 0.000 0.516 58 K N 6.851 127.253 120.400 0.005 0.000 2.227 58 K HA 0.488 4.833 4.320 0.041 0.000 0.280 58 K C -0.411 176.207 176.600 0.029 0.000 1.041 58 K CA -0.658 55.650 56.287 0.035 0.000 0.905 58 K CB 1.519 34.072 32.500 0.089 0.000 1.068 58 K HN 0.429 nan 8.250 nan 0.000 0.470 59 L N 3.081 124.295 121.223 -0.015 0.000 2.439 59 L HA 0.086 4.450 4.340 0.041 0.000 0.269 59 L C 0.689 177.635 176.870 0.127 0.000 1.179 59 L CA -0.143 54.679 54.840 -0.029 0.000 0.828 59 L CB 0.176 42.197 42.059 -0.063 0.000 1.106 59 L HN 0.621 nan 8.230 nan 0.000 0.467 60 H N 1.957 121.039 119.070 0.019 0.000 2.768 60 H HA 0.127 4.708 4.556 0.041 0.000 0.219 60 H C -0.703 174.642 175.328 0.029 0.000 1.898 60 H CA -0.767 55.299 56.048 0.031 0.000 1.313 60 H CB 0.030 29.823 29.762 0.052 0.000 1.701 60 H HN 0.455 nan 8.280 nan 0.000 0.534 61 Q N -1.171 118.705 119.800 0.126 0.000 2.462 61 Q HA 0.234 4.598 4.340 0.041 0.000 0.285 61 Q C 0.198 176.230 176.000 0.053 0.000 1.035 61 Q CA -0.904 54.947 55.803 0.079 0.000 0.799 61 Q CB 1.089 29.868 28.738 0.069 0.000 1.452 61 Q HN 0.137 nan 8.270 nan 0.000 0.404 62 E N 0.680 120.905 120.200 0.043 0.000 2.072 62 E HA -0.178 4.197 4.350 0.041 0.000 0.190 62 E C 0.421 177.038 176.600 0.029 0.000 0.982 62 E CA 1.308 57.728 56.400 0.033 0.000 0.803 62 E CB 0.080 29.797 29.700 0.028 0.000 0.755 62 E HN 0.837 nan 8.360 nan 0.000 0.453 63 D N 0.509 120.928 120.400 0.031 0.000 2.137 63 D HA -0.148 4.516 4.640 0.041 0.000 0.189 63 D C 0.418 176.732 176.300 0.023 0.000 0.998 63 D CA 1.151 55.168 54.000 0.029 0.000 0.839 63 D CB 0.252 41.075 40.800 0.038 0.000 0.962 63 D HN -0.078 nan 8.370 nan 0.000 0.446 64 N N -1.188 117.520 118.700 0.013 0.000 2.648 64 N HA 0.030 4.795 4.740 0.041 0.000 0.272 64 N C -1.565 173.935 175.510 -0.017 0.000 1.118 64 N CA -0.354 52.700 53.050 0.007 0.000 0.973 64 N CB 1.348 39.835 38.487 -0.000 0.000 1.565 64 N HN -0.012 nan 8.380 nan 0.000 0.542 65 D N 1.474 121.885 120.400 0.019 0.000 2.328 65 D HA -0.020 4.645 4.640 0.041 0.000 0.226 65 D C 0.098 176.397 176.300 -0.002 0.000 1.066 65 D CA 0.102 54.109 54.000 0.011 0.000 0.861 65 D CB -0.397 40.434 40.800 0.051 0.000 0.912 65 D HN 0.414 nan 8.370 nan 0.000 0.521 66 Y N 1.270 121.508 120.300 -0.103 0.000 2.393 66 Y HA 0.398 4.971 4.550 0.040 0.000 0.338 66 Y C -0.500 175.320 175.900 -0.132 0.000 1.029 66 Y CA -0.992 57.052 58.100 -0.093 0.000 1.239 66 Y CB 0.262 38.684 38.460 -0.064 0.000 1.170 66 Y HN 0.013 nan 8.280 nan 0.000 0.515 67 I N 6.305 126.304 120.570 -0.951 0.000 2.730 67 I HA 0.321 4.516 4.170 0.041 0.000 0.298 67 I C -1.038 174.466 176.117 -1.021 0.000 1.089 67 I CA -0.952 59.857 61.300 -0.819 0.000 1.041 67 I CB 1.573 39.354 38.000 -0.365 0.000 1.235 67 I HN 0.608 nan 8.210 nan 0.000 0.423 68 N N 6.264 124.575 118.700 -0.648 0.000 2.605 68 N HA 0.486 5.251 4.740 0.041 0.000 0.258 68 N C -1.285 174.121 175.510 -0.174 0.000 1.156 68 N CA 0.215 53.090 53.050 -0.291 0.000 1.008 68 N CB 0.333 38.791 38.487 -0.048 0.000 1.354 68 N HN 0.693 nan 8.380 nan 0.000 0.509 69 A N 1.763 124.482 122.820 -0.168 0.000 2.577 69 A HA 0.598 4.943 4.320 0.041 0.000 0.297 69 A C -1.080 176.458 177.584 -0.076 0.000 1.060 69 A CA -0.676 51.295 52.037 -0.111 0.000 0.697 69 A CB 1.028 19.939 19.000 -0.149 0.000 1.281 69 A HN 0.356 nan 8.150 nan 0.000 0.402 70 S N 0.711 116.390 115.700 -0.036 0.000 2.526 70 S HA 0.593 5.088 4.470 0.041 0.000 0.293 70 S C -0.805 173.809 174.600 0.023 0.000 1.092 70 S CA -0.528 57.671 58.200 -0.002 0.000 0.980 70 S CB 1.569 64.780 63.200 0.018 0.000 1.048 70 S HN 1.041 nan 8.310 nan 0.000 0.483 71 L N 3.787 125.029 121.223 0.032 0.000 2.342 71 L HA 0.422 4.786 4.340 0.041 0.000 0.285 71 L C -1.339 175.531 176.870 0.000 0.000 1.095 71 L CA -0.170 54.680 54.840 0.018 0.000 0.843 71 L CB -0.333 41.732 42.059 0.010 0.000 1.201 71 L HN 0.463 nan 8.230 nan 0.000 0.445 72 I N 5.367 125.913 120.570 -0.039 0.000 2.301 72 I HA 0.259 4.454 4.170 0.041 0.000 0.292 72 I C 0.227 176.090 176.117 -0.424 0.000 1.046 72 I CA -0.245 60.914 61.300 -0.236 0.000 1.282 72 I CB 0.743 38.767 38.000 0.040 0.000 1.409 72 I HN 0.504 nan 8.210 nan 0.000 0.484 73 K N 7.231 127.034 120.400 -0.994 0.000 2.354 73 K HA 0.420 4.765 4.320 0.041 0.000 0.257 73 K C -0.825 175.504 176.600 -0.451 0.000 1.062 73 K CA -0.504 55.452 56.287 -0.552 0.000 0.971 73 K CB 0.510 32.822 32.500 -0.313 0.000 1.305 73 K HN 0.329 nan 8.250 nan 0.000 0.449 74 M N 3.985 123.462 119.600 -0.204 0.000 2.435 74 M HA 0.069 4.574 4.480 0.041 0.000 0.344 74 M C 0.903 177.185 176.300 -0.030 0.000 1.329 74 M CA 0.054 55.321 55.300 -0.056 0.000 1.320 74 M CB 0.149 32.779 32.600 0.050 0.000 1.309 74 M HN 0.717 nan 8.290 nan 0.000 0.451 75 E N 2.890 123.091 120.200 0.002 0.000 2.023 75 E HA -0.234 4.141 4.350 0.041 0.000 0.196 75 E C 1.530 178.139 176.600 0.014 0.000 1.003 75 E CA 2.122 58.530 56.400 0.014 0.000 0.809 75 E CB 0.143 29.872 29.700 0.049 0.000 0.755 75 E HN 0.723 nan 8.360 nan 0.000 0.449 76 E N -0.429 119.791 120.200 0.032 0.000 2.070 76 E HA -0.242 4.132 4.350 0.041 0.000 0.197 76 E C 1.865 178.472 176.600 0.012 0.000 1.004 76 E CA 1.169 57.583 56.400 0.024 0.000 0.805 76 E CB -0.250 29.471 29.700 0.034 0.000 0.744 76 E HN 0.411 nan 8.360 nan 0.000 0.451 77 A N 0.127 122.956 122.820 0.015 0.000 2.168 77 A HA -0.122 4.223 4.320 0.041 0.000 0.215 77 A C 0.722 178.292 177.584 -0.023 0.000 1.152 77 A CA 0.906 52.947 52.037 0.005 0.000 0.716 77 A CB -0.184 18.834 19.000 0.030 0.000 0.794 77 A HN 0.438 nan 8.150 nan 0.000 0.465 78 Q N -1.996 117.783 119.800 -0.035 0.000 2.468 78 Q HA -0.217 4.148 4.340 0.041 0.000 0.289 78 Q C -0.009 175.930 176.000 -0.103 0.000 1.299 78 Q CA 1.173 56.942 55.803 -0.058 0.000 0.838 78 Q CB -1.442 27.269 28.738 -0.045 0.000 1.195 78 Q HN 0.791 nan 8.270 nan 0.000 0.456 79 R N -0.308 120.105 120.500 -0.144 0.000 2.698 79 R HA 0.646 5.011 4.340 0.041 0.000 0.275 79 R C -1.364 174.698 176.300 -0.396 0.000 1.001 79 R CA -0.361 55.565 56.100 -0.290 0.000 0.896 79 R CB 1.956 32.042 30.300 -0.356 0.000 1.218 79 R HN 0.050 nan 8.270 nan 0.000 0.462 80 S N 1.660 117.071 115.700 -0.481 0.000 2.566 80 S HA 0.660 5.154 4.470 0.041 0.000 0.298 80 S C -1.706 172.561 174.600 -0.554 0.000 1.083 80 S CA -0.515 57.444 58.200 -0.401 0.000 0.978 80 S CB 1.155 64.227 63.200 -0.214 0.000 1.073 80 S HN 0.451 nan 8.310 nan 0.000 0.491 81 Y N 0.094 120.356 120.300 -0.063 0.000 2.562 81 Y HA 0.570 5.145 4.550 0.042 0.000 0.345 81 Y C -0.484 175.392 175.900 -0.039 0.000 1.045 81 Y CA -0.913 57.173 58.100 -0.023 0.000 1.028 81 Y CB 1.145 39.614 38.460 0.016 0.000 1.297 81 Y HN 0.440 nan 8.280 nan 0.000 0.463 82 I N 4.139 124.784 120.570 0.125 0.000 2.354 82 I HA 0.313 4.508 4.170 0.041 0.000 0.286 82 I C -0.960 175.187 176.117 0.051 0.000 1.007 82 I CA -0.439 60.886 61.300 0.043 0.000 1.167 82 I CB 0.760 38.740 38.000 -0.033 0.000 1.320 82 I HN 0.329 nan 8.210 nan 0.000 0.458 83 L N 5.594 126.844 121.223 0.046 0.000 2.307 83 L HA 0.588 4.953 4.340 0.041 0.000 0.282 83 L C 0.080 176.957 176.870 0.012 0.000 1.051 83 L CA -0.199 54.661 54.840 0.033 0.000 0.804 83 L CB 1.574 43.650 42.059 0.027 0.000 1.197 83 L HN 0.511 nan 8.230 nan 0.000 0.431 84 T N 1.466 116.040 114.554 0.034 0.000 2.900 84 T HA 0.287 4.662 4.350 0.041 0.000 0.303 84 T C -0.779 173.951 174.700 0.050 0.000 1.142 84 T CA -0.657 61.455 62.100 0.020 0.000 1.007 84 T CB 1.861 70.729 68.868 0.001 0.000 1.156 84 T HN 0.702 nan 8.240 nan 0.000 0.490 85 Q N 1.885 121.692 119.800 0.012 0.000 2.454 85 Q HA 0.489 4.854 4.340 0.041 0.000 0.247 85 Q C 0.670 176.622 176.000 -0.080 0.000 1.028 85 Q CA -0.585 55.232 55.803 0.022 0.000 0.910 85 Q CB 0.074 28.824 28.738 0.020 0.000 1.276 85 Q HN 0.773 nan 8.270 nan 0.000 0.489 86 G N 2.146 110.919 108.800 -0.045 0.000 2.265 86 G HA2 0.213 4.198 3.960 0.041 0.000 0.240 86 G HA3 0.213 4.198 3.960 0.041 0.000 0.240 86 G C -2.354 172.327 174.900 -0.364 0.000 1.270 86 G CA -0.846 44.104 45.100 -0.250 0.000 0.901 86 G HN 0.499 nan 8.290 nan 0.000 0.507 87 P HA 0.122 nan 4.420 nan 0.000 0.269 87 P C 0.201 177.350 177.300 -0.251 0.000 1.209 87 P CA -0.133 62.673 63.100 -0.490 0.000 0.776 87 P CB 0.753 31.963 31.700 -0.817 0.000 0.876 88 L N 5.188 126.311 121.223 -0.168 0.000 2.439 88 L HA 0.269 4.634 4.340 0.041 0.000 0.259 88 L C -1.118 175.705 176.870 -0.077 0.000 1.129 88 L CA -1.896 52.883 54.840 -0.102 0.000 0.803 88 L CB 0.340 42.355 42.059 -0.073 0.000 1.161 88 L HN 0.283 nan 8.230 nan 0.000 0.462 89 P HA -0.166 nan 4.420 nan 0.000 0.217 89 P C 0.445 177.732 177.300 -0.021 0.000 1.148 89 P CA 1.296 64.386 63.100 -0.017 0.000 0.834 89 P CB -0.017 31.675 31.700 -0.013 0.000 0.783 90 N N -2.229 116.447 118.700 -0.040 0.000 2.230 90 N HA 0.011 4.775 4.740 0.041 0.000 0.202 90 N C 0.569 175.971 175.510 -0.180 0.000 1.119 90 N CA 0.682 53.696 53.050 -0.061 0.000 0.851 90 N CB -0.842 37.639 38.487 -0.010 0.000 0.990 90 N HN 0.164 nan 8.380 nan 0.000 0.497 91 T N -4.291 110.156 114.554 -0.179 0.000 3.132 91 T HA 0.228 4.603 4.350 0.041 0.000 0.274 91 T C 1.441 175.970 174.700 -0.285 0.000 1.011 91 T CA -0.301 61.633 62.100 -0.276 0.000 0.899 91 T CB -0.897 67.985 68.868 0.023 0.000 1.089 91 T HN 0.087 nan 8.240 nan 0.000 0.543 92 C N 1.611 120.768 119.300 -0.238 0.000 2.432 92 C HA 0.138 4.623 4.460 0.041 0.000 0.277 92 C C 3.096 177.835 174.990 -0.418 0.000 1.249 92 C CA 1.070 59.927 59.018 -0.268 0.000 1.725 92 C CB -1.317 26.415 27.740 -0.015 0.000 2.028 92 C HN 0.768 nan 8.230 nan 0.000 0.477 93 G N -0.448 108.161 108.800 -0.318 0.000 2.440 93 G HA2 -0.230 3.755 3.960 0.041 0.000 0.218 93 G HA3 -0.230 3.755 3.960 0.041 0.000 0.218 93 G C 1.093 175.951 174.900 -0.070 0.000 1.154 93 G CA 1.115 46.103 45.100 -0.187 0.000 0.767 93 G HN 0.760 nan 8.290 nan 0.000 0.552 94 H N -1.155 117.884 119.070 -0.052 0.000 2.319 94 H HA -0.083 4.497 4.556 0.040 0.000 0.299 94 H C 2.241 177.498 175.328 -0.118 0.000 1.092 94 H CA 1.181 57.188 56.048 -0.068 0.000 1.302 94 H CB -0.200 29.516 29.762 -0.076 0.000 1.373 94 H HN 0.375 nan 8.280 nan 0.000 0.497 95 F N 0.571 120.370 119.950 -0.252 0.000 2.069 95 F HA -0.260 4.292 4.527 0.042 0.000 0.298 95 F C 1.681 177.211 175.800 -0.449 0.000 1.113 95 F CA 1.524 59.239 58.000 -0.474 0.000 1.214 95 F CB -0.475 38.045 39.000 -0.800 0.000 0.978 95 F HN 0.119 nan 8.300 nan 0.000 0.474 96 W N 0.813 122.086 121.300 -0.045 0.000 2.402 96 W HA -0.108 4.577 4.660 0.042 0.000 0.286 96 W C 2.545 179.043 176.519 -0.035 0.000 1.221 96 W CA 1.127 58.435 57.345 -0.061 0.000 1.257 96 W CB -0.579 28.844 29.460 -0.061 0.000 1.120 96 W HN 0.158 nan 8.180 nan 0.000 0.551 97 E N 0.826 121.102 120.200 0.127 0.000 2.085 97 E HA -0.305 4.070 4.350 0.041 0.000 0.194 97 E C 2.142 178.763 176.600 0.036 0.000 0.994 97 E CA 1.733 58.192 56.400 0.098 0.000 0.801 97 E CB -0.351 29.389 29.700 0.067 0.000 0.743 97 E HN 0.329 nan 8.360 nan 0.000 0.453 98 M N 0.252 119.789 119.600 -0.105 0.000 2.132 98 M HA -0.148 4.356 4.480 0.041 0.000 0.263 98 M C 2.112 178.306 176.300 -0.178 0.000 1.065 98 M CA 1.294 56.477 55.300 -0.196 0.000 1.122 98 M CB 0.032 32.453 32.600 -0.299 0.000 1.365 98 M HN 0.065 nan 8.290 nan 0.000 0.411 99 V N 0.227 120.009 119.914 -0.219 0.000 2.287 99 V HA -0.325 3.819 4.120 0.041 0.000 0.248 99 V C 2.161 178.283 176.094 0.047 0.000 1.053 99 V CA 2.296 64.522 62.300 -0.124 0.000 1.027 99 V CB -1.099 30.704 31.823 -0.034 0.000 0.646 99 V HN 0.774 nan 8.190 nan 0.000 0.447 100 W N 1.175 122.471 121.300 -0.007 0.000 2.355 100 W HA -0.157 4.527 4.660 0.040 0.000 0.309 100 W C 2.334 178.834 176.519 -0.031 0.000 1.206 100 W CA 2.076 59.432 57.345 0.017 0.000 1.284 100 W CB -0.182 29.306 29.460 0.047 0.000 1.145 100 W HN 0.380 nan 8.180 nan 0.000 0.502 101 E N -0.226 120.061 120.200 0.145 0.000 2.106 101 E HA -0.237 4.137 4.350 0.041 0.000 0.192 101 E C 1.985 178.519 176.600 -0.111 0.000 0.984 101 E CA 1.029 57.409 56.400 -0.034 0.000 0.806 101 E CB -0.308 29.172 29.700 -0.366 0.000 0.750 101 E HN 0.159 nan 8.360 nan 0.000 0.458 102 Q N 0.415 120.141 119.800 -0.123 0.000 2.451 102 Q HA 0.011 4.375 4.340 0.041 0.000 0.206 102 Q C 0.008 175.953 176.000 -0.093 0.000 0.947 102 Q CA 0.377 56.121 55.803 -0.098 0.000 0.937 102 Q CB 0.167 28.839 28.738 -0.110 0.000 1.025 102 Q HN 0.233 nan 8.270 nan 0.000 0.511 103 K N 0.296 120.612 120.400 -0.140 0.000 3.117 103 K HA -0.107 4.237 4.320 0.041 0.000 0.269 103 K C -0.556 175.987 176.600 -0.096 0.000 1.098 103 K CA 0.381 56.567 56.287 -0.168 0.000 0.785 103 K CB -2.122 30.303 32.500 -0.125 0.000 1.242 103 K HN 0.086 nan 8.250 nan 0.000 0.491 104 S N 0.291 115.940 115.700 -0.084 0.000 2.576 104 S HA 0.195 4.689 4.470 0.041 0.000 0.276 104 S C 1.244 175.796 174.600 -0.079 0.000 1.339 104 S CA -0.540 57.626 58.200 -0.057 0.000 1.039 104 S CB 1.758 64.926 63.200 -0.054 0.000 0.902 104 S HN 0.438 nan 8.310 nan 0.000 0.516 105 R N 1.462 121.878 120.500 -0.141 0.000 2.206 105 R HA 0.251 4.616 4.340 0.041 0.000 0.198 105 R C 0.661 176.951 176.300 -0.017 0.000 0.986 105 R CA 0.665 56.630 56.100 -0.224 0.000 1.029 105 R CB -0.090 29.825 30.300 -0.641 0.000 0.966 105 R HN 0.704 nan 8.270 nan 0.000 0.487 106 G N -0.448 108.388 108.800 0.061 0.000 2.571 106 G HA2 0.555 4.539 3.960 0.041 0.000 0.304 106 G HA3 0.555 4.539 3.960 0.041 0.000 0.304 106 G C -1.748 173.271 174.900 0.200 0.000 1.314 106 G CA -0.497 44.727 45.100 0.208 0.000 0.975 106 G HN 0.008 nan 8.290 nan 0.000 0.485 107 V N 1.530 121.618 119.914 0.291 0.000 2.448 107 V HA 0.459 4.604 4.120 0.041 0.000 0.295 107 V C -0.284 175.918 176.094 0.179 0.000 1.025 107 V CA -0.666 61.803 62.300 0.282 0.000 0.859 107 V CB 1.685 33.817 31.823 0.514 0.000 0.988 107 V HN 0.558 nan 8.190 nan 0.000 0.431 108 V N 6.299 126.239 119.914 0.044 0.000 2.347 108 V HA 0.492 4.637 4.120 0.041 0.000 0.280 108 V C -0.091 175.859 176.094 -0.240 0.000 1.021 108 V CA -0.320 61.907 62.300 -0.123 0.000 0.847 108 V CB 1.441 32.998 31.823 -0.444 0.000 0.990 108 V HN 0.898 nan 8.190 nan 0.000 0.444 109 M N 5.798 125.237 119.600 -0.267 0.000 2.181 109 M HA 0.522 5.026 4.480 0.041 0.000 0.323 109 M C -0.601 175.577 176.300 -0.204 0.000 1.004 109 M CA -0.428 54.594 55.300 -0.464 0.000 0.941 109 M CB 1.305 33.629 32.600 -0.461 0.000 1.579 109 M HN 0.577 nan 8.290 nan 0.000 0.427 110 L N 4.054 125.105 121.223 -0.287 0.000 2.857 110 L HA 0.326 4.691 4.340 0.041 0.000 0.249 110 L C -0.305 176.523 176.870 -0.070 0.000 1.172 110 L CA -0.279 54.467 54.840 -0.156 0.000 0.980 110 L CB -0.338 41.549 42.059 -0.287 0.000 1.299 110 L HN 0.736 nan 8.230 nan 0.000 0.535 111 N N -1.128 117.582 118.700 0.016 0.000 2.629 111 N HA 0.557 5.321 4.740 0.041 0.000 0.279 111 N C -0.662 175.028 175.510 0.300 0.000 1.344 111 N CA -1.018 52.092 53.050 0.100 0.000 0.789 111 N CB 1.248 39.765 38.487 0.051 0.000 1.508 111 N HN -0.127 nan 8.380 nan 0.000 0.516 112 R N -0.222 120.431 120.500 0.255 0.000 2.598 112 R HA 0.313 4.678 4.340 0.041 0.000 0.279 112 R C 1.158 177.602 176.300 0.241 0.000 0.984 112 R CA -0.751 55.530 56.100 0.302 0.000 0.999 112 R CB 1.664 32.084 30.300 0.199 0.000 1.114 112 R HN 0.589 nan 8.270 nan 0.000 0.493 113 V N -0.084 119.977 119.914 0.245 0.000 2.407 113 V HA -0.075 4.070 4.120 0.041 0.000 0.248 113 V C 0.904 177.064 176.094 0.108 0.000 1.055 113 V CA 1.391 63.794 62.300 0.173 0.000 1.049 113 V CB -0.389 31.501 31.823 0.112 0.000 0.662 113 V HN 0.654 nan 8.190 nan 0.000 0.455 114 M N 0.637 120.292 119.600 0.092 0.000 2.253 114 M HA 0.547 5.051 4.480 0.041 0.000 0.314 114 M C -1.156 175.181 176.300 0.063 0.000 1.019 114 M CA -0.238 55.101 55.300 0.064 0.000 0.932 114 M CB 2.016 34.641 32.600 0.042 0.000 1.606 114 M HN 0.305 nan 8.290 nan 0.000 0.430 115 E N 4.177 124.407 120.200 0.049 0.000 2.218 115 E HA 0.318 4.692 4.350 0.041 0.000 0.263 115 E C -0.984 175.618 176.600 0.003 0.000 0.879 115 E CA -0.643 55.774 56.400 0.029 0.000 0.762 115 E CB 1.460 31.177 29.700 0.028 0.000 1.166 115 E HN 0.660 nan 8.360 nan 0.000 0.415 116 K N 1.646 122.039 120.400 -0.012 0.000 3.077 116 K HA -0.281 4.063 4.320 0.041 0.000 0.264 116 K C 0.597 177.200 176.600 0.005 0.000 1.008 116 K CA 0.595 56.868 56.287 -0.022 0.000 0.740 116 K CB -1.527 30.922 32.500 -0.086 0.000 1.273 116 K HN 1.094 nan 8.250 nan 0.000 0.477 117 G N -0.384 108.426 108.800 0.017 0.000 2.148 117 G HA2 -0.341 3.644 3.960 0.041 0.000 0.254 117 G HA3 -0.341 3.644 3.960 0.041 0.000 0.254 117 G C -0.136 174.777 174.900 0.022 0.000 0.981 117 G CA 0.456 45.568 45.100 0.021 0.000 0.670 117 G HN 0.711 nan 8.290 nan 0.000 0.528 118 S N -0.445 115.270 115.700 0.025 0.000 2.561 118 S HA 0.681 5.175 4.470 0.041 0.000 0.303 118 S C 0.152 174.773 174.600 0.035 0.000 1.110 118 S CA -0.789 57.430 58.200 0.032 0.000 1.034 118 S CB 1.174 64.401 63.200 0.044 0.000 1.010 118 S HN 0.655 nan 8.310 nan 0.000 0.482 119 L N 5.242 126.479 121.223 0.023 0.000 2.462 119 L HA 0.294 4.659 4.340 0.041 0.000 0.272 119 L C 0.737 177.623 176.870 0.027 0.000 1.166 119 L CA -0.101 54.751 54.840 0.019 0.000 0.880 119 L CB 0.546 42.603 42.059 -0.004 0.000 1.142 119 L HN 0.779 nan 8.230 nan 0.000 0.473 120 K N 3.010 123.442 120.400 0.054 0.000 2.367 120 K HA 0.184 4.528 4.320 0.041 0.000 0.195 120 K C -0.051 176.588 176.600 0.065 0.000 1.060 120 K CA 0.263 56.597 56.287 0.078 0.000 1.022 120 K CB 0.296 32.860 32.500 0.107 0.000 0.894 120 K HN 0.771 nan 8.250 nan 0.000 0.540 121 C N -1.923 117.414 119.300 0.062 0.000 3.224 121 C HA 0.748 5.232 4.460 0.041 0.000 0.348 121 C C -0.574 174.454 174.990 0.063 0.000 1.242 121 C CA -1.371 57.672 59.018 0.042 0.000 1.180 121 C CB 0.566 28.346 27.740 0.066 0.000 1.458 121 C HN 0.282 nan 8.230 nan 0.000 0.485 122 A N 1.182 124.025 122.820 0.038 0.000 2.313 122 A HA 0.598 4.942 4.320 0.041 0.000 0.261 122 A C 0.294 177.921 177.584 0.071 0.000 1.090 122 A CA 0.040 52.098 52.037 0.036 0.000 0.807 122 A CB 0.249 19.261 19.000 0.020 0.000 1.055 122 A HN 1.298 nan 8.150 nan 0.000 0.492 123 Q N 0.929 120.693 119.800 -0.059 0.000 2.489 123 Q HA 0.187 4.551 4.340 0.041 0.000 0.231 123 Q C -0.142 175.780 176.000 -0.130 0.000 1.273 123 Q CA 0.492 56.123 55.803 -0.287 0.000 0.898 123 Q CB -0.660 27.875 28.738 -0.339 0.000 1.545 123 Q HN 0.701 nan 8.270 nan 0.000 0.538 124 Y N 1.394 121.695 120.300 0.002 0.000 2.490 124 Y HA 0.302 4.875 4.550 0.040 0.000 0.281 124 Y C -0.478 175.794 175.900 0.620 0.000 1.174 124 Y CA -1.073 57.179 58.100 0.253 0.000 1.295 124 Y CB -0.296 38.166 38.460 0.002 0.000 1.062 124 Y HN 0.409 nan 8.280 nan 0.000 0.522 125 W N -0.152 121.139 121.300 -0.015 0.000 3.033 125 W HA 0.785 5.468 4.660 0.039 0.000 0.336 125 W C -3.331 173.143 176.519 -0.076 0.000 1.173 125 W CA -3.283 54.050 57.345 -0.020 0.000 1.185 125 W CB 0.752 30.051 29.460 -0.268 0.000 1.425 125 W HN -0.371 nan 8.180 nan 0.000 0.536 126 P HA 0.128 nan 4.420 nan 0.000 0.276 126 P C 0.027 177.250 177.300 -0.128 0.000 1.235 126 P CA 0.067 63.085 63.100 -0.136 0.000 0.772 126 P CB 1.252 32.923 31.700 -0.048 0.000 0.871 127 Q N 1.347 121.019 119.800 -0.213 0.000 2.451 127 Q HA 0.051 4.415 4.340 0.041 0.000 0.206 127 Q C 0.026 176.017 176.000 -0.015 0.000 0.947 127 Q CA 0.842 56.589 55.803 -0.094 0.000 0.937 127 Q CB 0.142 28.792 28.738 -0.148 0.000 1.025 127 Q HN 0.458 nan 8.270 nan 0.000 0.511 128 K N 0.358 120.738 120.400 -0.035 0.000 2.482 128 K HA 0.179 4.524 4.320 0.041 0.000 0.251 128 K C 0.068 176.656 176.600 -0.020 0.000 0.936 128 K CA -0.418 55.857 56.287 -0.020 0.000 0.791 128 K CB 1.779 34.258 32.500 -0.035 0.000 1.213 128 K HN -0.061 nan 8.250 nan 0.000 0.428 129 E N 2.160 122.356 120.200 -0.007 0.000 2.136 129 E HA -0.289 4.086 4.350 0.041 0.000 0.202 129 E C 1.278 177.863 176.600 -0.024 0.000 1.019 129 E CA 1.732 58.126 56.400 -0.010 0.000 0.819 129 E CB 0.148 29.845 29.700 -0.006 0.000 0.739 129 E HN 0.672 nan 8.360 nan 0.000 0.458 130 E N 1.741 121.925 120.200 -0.028 0.000 2.347 130 E HA -0.099 4.276 4.350 0.041 0.000 0.196 130 E C 0.328 176.900 176.600 -0.047 0.000 1.008 130 E CA 0.701 57.080 56.400 -0.034 0.000 0.852 130 E CB -0.094 29.588 29.700 -0.030 0.000 0.783 130 E HN 0.133 nan 8.360 nan 0.000 0.505 131 K N 2.158 122.524 120.400 -0.057 0.000 2.562 131 K HA 0.184 4.529 4.320 0.041 0.000 0.206 131 K C -0.964 175.581 176.600 -0.092 0.000 1.033 131 K CA -0.413 55.830 56.287 -0.075 0.000 1.029 131 K CB 0.941 33.394 32.500 -0.079 0.000 1.393 131 K HN -0.009 nan 8.250 nan 0.000 0.539 132 E N 1.663 121.807 120.200 -0.093 0.000 2.408 132 E HA 0.134 4.508 4.350 0.041 0.000 0.259 132 E C -0.084 176.414 176.600 -0.170 0.000 1.110 132 E CA 0.166 56.498 56.400 -0.112 0.000 0.929 132 E CB 0.488 30.129 29.700 -0.099 0.000 0.971 132 E HN 0.278 nan 8.360 nan 0.000 0.438 133 M N 1.453 120.915 119.600 -0.231 0.000 2.404 133 M HA 0.471 4.975 4.480 0.041 0.000 0.338 133 M C -0.574 175.405 176.300 -0.535 0.000 1.150 133 M CA -0.474 54.580 55.300 -0.410 0.000 1.016 133 M CB 1.229 33.513 32.600 -0.527 0.000 1.672 133 M HN 0.346 nan 8.290 nan 0.000 0.448 134 I N 2.158 122.383 120.570 -0.575 0.000 2.436 134 I HA 0.369 4.564 4.170 0.041 0.000 0.289 134 I C -1.295 174.478 176.117 -0.573 0.000 1.010 134 I CA -0.375 60.643 61.300 -0.470 0.000 1.098 134 I CB 1.503 39.367 38.000 -0.227 0.000 1.266 134 I HN 0.510 nan 8.210 nan 0.000 0.434 135 F N 5.170 125.114 119.950 -0.010 0.000 2.335 135 F HA 0.326 4.877 4.527 0.040 0.000 0.365 135 F C 1.469 177.269 175.800 0.000 0.000 1.122 135 F CA -0.482 57.528 58.000 0.017 0.000 1.151 135 F CB 0.418 39.466 39.000 0.079 0.000 1.282 135 F HN 0.519 nan 8.300 nan 0.000 0.513 136 E N 1.433 121.684 120.200 0.085 0.000 2.077 136 E HA -0.221 4.154 4.350 0.041 0.000 0.193 136 E C 1.645 178.287 176.600 0.069 0.000 0.989 136 E CA 1.601 58.029 56.400 0.046 0.000 0.800 136 E CB -0.074 29.635 29.700 0.016 0.000 0.746 136 E HN 0.700 nan 8.360 nan 0.000 0.452 137 D N 0.711 121.166 120.400 0.092 0.000 2.182 137 D HA -0.151 4.514 4.640 0.041 0.000 0.201 137 D C 1.673 178.033 176.300 0.101 0.000 0.986 137 D CA 1.831 55.886 54.000 0.090 0.000 0.847 137 D CB -0.589 40.264 40.800 0.089 0.000 0.942 137 D HN 0.207 nan 8.370 nan 0.000 0.467 138 T N -3.722 110.906 114.554 0.125 0.000 3.054 138 T HA 0.117 4.492 4.350 0.041 0.000 0.255 138 T C 0.561 175.291 174.700 0.050 0.000 1.035 138 T CA -0.009 62.153 62.100 0.102 0.000 0.941 138 T CB -0.268 68.675 68.868 0.126 0.000 1.026 138 T HN 0.079 nan 8.240 nan 0.000 0.533 139 N N 0.808 119.539 118.700 0.052 0.000 2.758 139 N HA -0.120 4.645 4.740 0.041 0.000 0.248 139 N C -1.008 174.478 175.510 -0.039 0.000 1.076 139 N CA 0.306 53.354 53.050 -0.003 0.000 0.696 139 N CB -1.929 36.540 38.487 -0.031 0.000 0.979 139 N HN 0.632 nan 8.380 nan 0.000 0.550 140 L N -0.577 120.672 121.223 0.042 0.000 2.354 140 L HA 0.542 4.906 4.340 0.041 0.000 0.269 140 L C 0.398 177.308 176.870 0.066 0.000 1.005 140 L CA -0.805 54.056 54.840 0.034 0.000 0.819 140 L CB 2.106 44.242 42.059 0.129 0.000 1.311 140 L HN -0.002 nan 8.230 nan 0.000 0.423 141 K N 2.246 122.639 120.400 -0.012 0.000 2.318 141 K HA 0.724 5.069 4.320 0.041 0.000 0.249 141 K C -1.923 174.636 176.600 -0.069 0.000 0.942 141 K CA -0.724 55.522 56.287 -0.069 0.000 0.808 141 K CB 2.494 34.945 32.500 -0.081 0.000 1.189 141 K HN 0.440 nan 8.250 nan 0.000 0.428 142 L N 1.907 123.055 121.223 -0.126 0.000 2.438 142 L HA 0.490 4.855 4.340 0.041 0.000 0.270 142 L C -1.556 175.237 176.870 -0.129 0.000 0.972 142 L CA 0.092 54.838 54.840 -0.156 0.000 0.831 142 L CB 2.358 44.275 42.059 -0.238 0.000 1.273 142 L HN 0.612 nan 8.230 nan 0.000 0.405 143 T N 5.200 119.696 114.554 -0.096 0.000 2.848 143 T HA 0.453 4.828 4.350 0.041 0.000 0.285 143 T C -0.925 173.755 174.700 -0.034 0.000 0.995 143 T CA -0.353 61.710 62.100 -0.061 0.000 0.970 143 T CB 1.508 70.348 68.868 -0.047 0.000 0.976 143 T HN 0.581 nan 8.240 nan 0.000 0.441 144 L N 5.097 126.315 121.223 -0.009 0.000 2.369 144 L HA 0.278 4.643 4.340 0.041 0.000 0.279 144 L C 0.741 177.616 176.870 0.008 0.000 1.108 144 L CA 0.076 54.928 54.840 0.021 0.000 0.852 144 L CB -0.201 41.895 42.059 0.061 0.000 1.169 144 L HN 0.599 nan 8.230 nan 0.000 0.452 145 I N 2.269 122.843 120.570 0.006 0.000 2.494 145 I HA 0.136 4.331 4.170 0.041 0.000 0.250 145 I C 0.933 177.054 176.117 0.006 0.000 1.112 145 I CA 0.737 62.039 61.300 0.003 0.000 1.438 145 I CB -0.780 37.221 38.000 0.002 0.000 1.111 145 I HN 0.706 nan 8.210 nan 0.000 0.431 146 S N -0.323 115.383 115.700 0.010 0.000 2.567 146 S HA 0.466 4.961 4.470 0.041 0.000 0.270 146 S C -1.467 173.141 174.600 0.013 0.000 1.152 146 S CA -0.619 57.586 58.200 0.008 0.000 0.835 146 S CB 2.069 65.269 63.200 -0.000 0.000 1.115 146 S HN 0.283 nan 8.310 nan 0.000 0.459 147 E N 1.468 121.675 120.200 0.012 0.000 2.311 147 E HA 0.416 4.790 4.350 0.041 0.000 0.281 147 E C -2.340 174.260 176.600 -0.001 0.000 0.905 147 E CA -0.453 55.958 56.400 0.019 0.000 0.778 147 E CB 1.516 31.246 29.700 0.050 0.000 1.240 147 E HN 0.477 nan 8.360 nan 0.000 0.410 148 D N 4.862 125.251 120.400 -0.017 0.000 2.440 148 D HA 0.335 4.999 4.640 0.041 0.000 0.239 148 D C -0.832 175.416 176.300 -0.087 0.000 1.084 148 D CA -0.382 53.591 54.000 -0.045 0.000 0.843 148 D CB 0.804 41.579 40.800 -0.041 0.000 1.097 148 D HN 0.410 nan 8.370 nan 0.000 0.531 149 I N 3.497 124.008 120.570 -0.098 0.000 2.342 149 I HA 0.275 4.470 4.170 0.041 0.000 0.291 149 I C 0.594 176.568 176.117 -0.239 0.000 1.010 149 I CA -0.547 60.668 61.300 -0.141 0.000 1.308 149 I CB 1.156 39.106 38.000 -0.083 0.000 1.400 149 I HN 0.164 nan 8.210 nan 0.000 0.488 150 K N 2.428 122.592 120.400 -0.394 0.000 2.312 150 K HA 0.401 4.746 4.320 0.041 0.000 0.236 150 K C 1.009 177.368 176.600 -0.401 0.000 1.079 150 K CA -0.508 55.489 56.287 -0.483 0.000 0.900 150 K CB 1.174 33.161 32.500 -0.854 0.000 1.297 150 K HN 0.532 nan 8.250 nan 0.000 0.498 151 S N -0.402 115.030 115.700 -0.446 0.000 2.356 151 S HA -0.187 4.307 4.470 0.041 0.000 0.223 151 S C 1.677 176.144 174.600 -0.223 0.000 1.032 151 S CA 1.444 59.451 58.200 -0.322 0.000 1.005 151 S CB -0.545 62.455 63.200 -0.333 0.000 0.867 151 S HN 0.668 nan 8.310 nan 0.000 0.449 152 Y N 0.459 120.710 120.300 -0.083 0.000 2.481 152 Y HA 0.585 5.160 4.550 0.041 0.000 0.247 152 Y C 0.421 176.204 175.900 -0.195 0.000 1.151 152 Y CA -1.590 56.421 58.100 -0.149 0.000 1.238 152 Y CB -0.230 38.144 38.460 -0.144 0.000 1.179 152 Y HN 0.428 nan 8.280 nan 0.000 0.524 153 Y N -1.882 118.384 120.300 -0.056 0.000 2.670 153 Y HA 0.831 5.405 4.550 0.040 0.000 0.334 153 Y C -1.240 174.680 175.900 0.033 0.000 1.185 153 Y CA -2.010 56.090 58.100 -0.001 0.000 1.053 153 Y CB 1.421 40.070 38.460 0.315 0.000 1.298 153 Y HN -0.198 nan 8.280 nan 0.000 0.459 154 T N 1.973 116.647 114.554 0.200 0.000 2.886 154 T HA 0.619 4.993 4.350 0.041 0.000 0.292 154 T C -1.549 173.297 174.700 0.244 0.000 1.012 154 T CA -0.663 61.485 62.100 0.081 0.000 0.982 154 T CB 1.736 70.639 68.868 0.058 0.000 1.018 154 T HN 0.621 nan 8.240 nan 0.000 0.451 155 V N 4.312 124.294 119.914 0.113 0.000 2.448 155 V HA 0.589 4.734 4.120 0.041 0.000 0.295 155 V C -0.178 175.878 176.094 -0.063 0.000 1.025 155 V CA -0.838 61.451 62.300 -0.019 0.000 0.859 155 V CB 1.659 33.453 31.823 -0.048 0.000 0.988 155 V HN 0.724 nan 8.190 nan 0.000 0.431 156 R N 3.292 123.735 120.500 -0.094 0.000 2.740 156 R HA 0.575 4.939 4.340 0.041 0.000 0.282 156 R C -0.875 175.383 176.300 -0.070 0.000 0.969 156 R CA -0.788 55.288 56.100 -0.039 0.000 0.918 156 R CB 2.446 32.752 30.300 0.010 0.000 1.175 156 R HN 0.706 nan 8.270 nan 0.000 0.464 157 Q N 3.214 122.991 119.800 -0.038 0.000 2.314 157 Q HA 0.409 4.773 4.340 0.041 0.000 0.259 157 Q C -1.330 174.666 176.000 -0.007 0.000 0.951 157 Q CA -0.426 55.360 55.803 -0.028 0.000 0.909 157 Q CB 0.879 29.604 28.738 -0.021 0.000 1.236 157 Q HN 0.494 nan 8.270 nan 0.000 0.444 158 L N 2.843 124.067 121.223 0.001 0.000 2.362 158 L HA 0.538 4.903 4.340 0.041 0.000 0.271 158 L C -0.557 176.308 176.870 -0.009 0.000 1.002 158 L CA -0.771 54.062 54.840 -0.012 0.000 0.818 158 L CB 2.181 44.218 42.059 -0.037 0.000 1.298 158 L HN 0.636 nan 8.230 nan 0.000 0.420 159 E N 2.474 122.661 120.200 -0.021 0.000 2.113 159 E HA 0.414 4.788 4.350 0.041 0.000 0.273 159 E C -1.556 175.035 176.600 -0.015 0.000 0.924 159 E CA -0.814 55.588 56.400 0.002 0.000 0.764 159 E CB 1.650 31.357 29.700 0.010 0.000 1.104 159 E HN 0.362 nan 8.360 nan 0.000 0.406 160 L N 4.407 125.655 121.223 0.043 0.000 2.282 160 L HA 0.398 4.762 4.340 0.041 0.000 0.288 160 L C -0.877 176.101 176.870 0.181 0.000 1.033 160 L CA -0.132 54.749 54.840 0.069 0.000 0.807 160 L CB 1.495 43.662 42.059 0.180 0.000 1.209 160 L HN 0.601 nan 8.230 nan 0.000 0.423 161 E N 3.903 124.138 120.200 0.058 0.000 2.185 161 E HA 0.197 4.571 4.350 0.041 0.000 0.261 161 E C -0.886 175.590 176.600 -0.206 0.000 0.879 161 E CA -0.692 55.711 56.400 0.006 0.000 0.756 161 E CB 0.819 30.513 29.700 -0.011 0.000 1.152 161 E HN 0.603 nan 8.360 nan 0.000 0.416 162 N N 5.852 124.225 118.700 -0.544 0.000 2.400 162 N HA -0.003 4.762 4.740 0.041 0.000 0.278 162 N C -0.348 174.961 175.510 -0.334 0.000 1.247 162 N CA 0.123 52.699 53.050 -0.790 0.000 0.970 162 N CB 0.243 37.914 38.487 -1.360 0.000 1.312 162 N HN 0.651 nan 8.380 nan 0.000 0.488 163 L N 3.855 124.946 121.223 -0.219 0.000 2.388 163 L HA 0.060 4.424 4.340 0.041 0.000 0.252 163 L C 0.634 177.439 176.870 -0.108 0.000 1.357 163 L CA 0.136 54.904 54.840 -0.121 0.000 1.214 163 L CB -0.587 41.421 42.059 -0.085 0.000 1.392 163 L HN 0.579 nan 8.230 nan 0.000 0.432 164 T N -3.263 111.228 114.554 -0.105 0.000 3.351 164 T HA -0.054 4.321 4.350 0.041 0.000 0.267 164 T C 1.235 175.912 174.700 -0.038 0.000 0.841 164 T CA 0.574 62.631 62.100 -0.071 0.000 0.827 164 T CB 0.380 69.191 68.868 -0.094 0.000 1.230 164 T HN 0.531 nan 8.240 nan 0.000 0.696 165 T N -0.226 114.303 114.554 -0.041 0.000 3.058 165 T HA 0.256 4.631 4.350 0.041 0.000 0.278 165 T C 0.889 175.608 174.700 0.031 0.000 0.974 165 T CA 0.242 62.356 62.100 0.022 0.000 0.893 165 T CB 0.091 69.010 68.868 0.086 0.000 1.138 165 T HN 0.249 nan 8.240 nan 0.000 0.529 166 Q N 0.526 120.323 119.800 -0.005 0.000 2.315 166 Q HA -0.218 4.147 4.340 0.041 0.000 0.221 166 Q C -0.197 175.840 176.000 0.062 0.000 0.780 166 Q CA 1.130 56.939 55.803 0.011 0.000 1.357 166 Q CB -1.582 27.163 28.738 0.013 0.000 1.766 166 Q HN 0.738 nan 8.270 nan 0.000 0.613 167 E N 0.869 121.140 120.200 0.117 0.000 2.422 167 E HA 0.179 4.554 4.350 0.041 0.000 0.260 167 E C 0.312 177.093 176.600 0.302 0.000 1.108 167 E CA 1.032 57.578 56.400 0.243 0.000 0.943 167 E CB 0.599 30.569 29.700 0.451 0.000 0.961 167 E HN 0.272 nan 8.360 nan 0.000 0.443 168 T N 0.056 114.793 114.554 0.305 0.000 2.956 168 T HA 0.624 4.999 4.350 0.041 0.000 0.312 168 T C -0.564 174.274 174.700 0.229 0.000 1.151 168 T CA -1.072 61.200 62.100 0.287 0.000 1.024 168 T CB 1.446 70.400 68.868 0.144 0.000 1.140 168 T HN 0.355 nan 8.240 nan 0.000 0.473 169 R N 0.753 121.393 120.500 0.232 0.000 2.750 169 R HA 0.505 4.869 4.340 0.041 0.000 0.281 169 R C -0.736 175.608 176.300 0.072 0.000 0.972 169 R CA -0.913 55.232 56.100 0.074 0.000 0.912 169 R CB 2.318 32.580 30.300 -0.063 0.000 1.187 169 R HN 0.837 nan 8.270 nan 0.000 0.464 170 E N 3.957 124.176 120.200 0.033 0.000 2.194 170 E HA 0.145 4.520 4.350 0.041 0.000 0.284 170 E C -0.610 176.005 176.600 0.025 0.000 1.035 170 E CA -0.418 55.999 56.400 0.028 0.000 0.836 170 E CB 0.663 30.374 29.700 0.018 0.000 1.070 170 E HN 0.292 nan 8.360 nan 0.000 0.401 171 I N 5.867 126.471 120.570 0.055 0.000 2.377 171 I HA 0.244 4.439 4.170 0.041 0.000 0.293 171 I C 0.087 176.256 176.117 0.086 0.000 0.987 171 I CA -0.819 60.542 61.300 0.102 0.000 1.185 171 I CB 1.199 39.334 38.000 0.224 0.000 1.341 171 I HN 0.593 nan 8.210 nan 0.000 0.455 172 L N 5.866 127.135 121.223 0.077 0.000 2.276 172 L HA 0.326 4.690 4.340 0.041 0.000 0.286 172 L C 0.294 177.184 176.870 0.033 0.000 1.061 172 L CA -0.336 54.485 54.840 -0.032 0.000 0.807 172 L CB 0.622 42.645 42.059 -0.061 0.000 1.177 172 L HN 0.510 nan 8.230 nan 0.000 0.429 173 H N 4.540 123.485 119.070 -0.208 0.000 2.581 173 H HA 0.323 4.903 4.556 0.040 0.000 0.308 173 H C -1.372 173.819 175.328 -0.228 0.000 1.040 173 H CA -0.653 55.333 56.048 -0.102 0.000 1.231 173 H CB 0.807 30.482 29.762 -0.145 0.000 1.396 173 H HN 0.378 nan 8.280 nan 0.000 0.467 174 F N 4.600 124.443 119.950 -0.179 0.000 2.371 174 F HA 0.174 4.725 4.527 0.040 0.000 0.363 174 F C 0.600 176.442 175.800 0.070 0.000 1.122 174 F CA -0.507 57.481 58.000 -0.019 0.000 1.129 174 F CB 0.612 39.495 39.000 -0.195 0.000 1.173 174 F HN 0.534 nan 8.300 nan 0.000 0.489 175 H N 3.909 123.089 119.070 0.184 0.000 2.595 175 H HA 0.193 4.772 4.556 0.040 0.000 0.313 175 H C -1.331 174.128 175.328 0.219 0.000 1.023 175 H CA -0.940 55.150 56.048 0.069 0.000 1.218 175 H CB 0.734 30.473 29.762 -0.040 0.000 1.403 175 H HN 0.674 nan 8.280 nan 0.000 0.477 176 Y N 5.311 125.611 120.300 0.001 0.000 2.504 176 Y HA 0.025 4.598 4.550 0.039 0.000 0.351 176 Y C 1.050 176.893 175.900 -0.095 0.000 0.988 176 Y CA -0.003 57.932 58.100 -0.275 0.000 1.239 176 Y CB 0.759 38.789 38.460 -0.717 0.000 1.128 176 Y HN 0.703 nan 8.280 nan 0.000 0.525 177 T N -1.702 112.666 114.554 -0.310 0.000 3.086 177 T HA -0.008 4.367 4.350 0.041 0.000 0.250 177 T C 0.958 175.585 174.700 -0.122 0.000 1.074 177 T CA 0.701 62.634 62.100 -0.278 0.000 0.988 177 T CB -0.185 68.477 68.868 -0.343 0.000 0.988 177 T HN 0.634 nan 8.240 nan 0.000 0.530 178 T N -2.606 111.830 114.554 -0.197 0.000 3.182 178 T HA 0.213 4.587 4.350 0.041 0.000 0.277 178 T C 0.199 174.974 174.700 0.125 0.000 1.013 178 T CA -0.872 61.190 62.100 -0.063 0.000 0.900 178 T CB -0.358 68.439 68.868 -0.118 0.000 1.098 178 T HN 0.481 nan 8.240 nan 0.000 0.543 179 W N 4.791 126.188 121.300 0.161 0.000 2.295 179 W HA 0.174 4.855 4.660 0.035 0.000 0.335 179 W C -2.406 174.117 176.519 0.006 0.000 1.351 179 W CA -1.334 56.090 57.345 0.132 0.000 1.273 179 W CB 0.660 30.164 29.460 0.074 0.000 1.214 179 W HN 0.138 nan 8.180 nan 0.000 0.563 180 P HA -0.008 nan 4.420 nan 0.000 0.274 180 P C 0.324 177.626 177.300 0.004 0.000 1.231 180 P CA 0.154 63.176 63.100 -0.131 0.000 0.790 180 P CB 1.076 32.622 31.700 -0.257 0.000 0.951 181 D N 0.451 120.846 120.400 -0.008 0.000 2.117 181 D HA -0.058 4.607 4.640 0.041 0.000 0.197 181 D C 0.277 176.351 176.300 -0.377 0.000 0.987 181 D CA 1.594 55.499 54.000 -0.159 0.000 0.829 181 D CB -0.239 40.462 40.800 -0.164 0.000 0.961 181 D HN 0.358 nan 8.370 nan 0.000 0.460 182 F N -0.393 119.551 119.950 -0.011 0.000 2.444 182 F HA 0.496 5.032 4.527 0.014 0.000 0.342 182 F C 1.391 177.145 175.800 -0.076 0.000 1.121 182 F CA -0.214 57.770 58.000 -0.026 0.000 0.997 182 F CB 1.879 40.861 39.000 -0.029 0.000 1.130 182 F HN 0.095 nan 8.300 nan 0.000 0.454 183 G N 1.444 110.292 108.800 0.081 0.000 2.539 183 G HA2 -0.026 3.958 3.960 0.041 0.000 0.256 183 G HA3 -0.026 3.958 3.960 0.041 0.000 0.256 183 G C -0.900 173.892 174.900 -0.180 0.000 1.233 183 G CA -0.404 44.677 45.100 -0.032 0.000 0.936 183 G HN 1.345 nan 8.290 nan 0.000 0.571 184 V N -2.932 116.766 119.914 -0.359 0.000 3.046 184 V HA 0.860 5.004 4.120 0.041 0.000 0.316 184 V C -2.381 173.203 176.094 -0.850 0.000 1.104 184 V CA -1.829 59.986 62.300 -0.810 0.000 1.006 184 V CB 1.529 32.928 31.823 -0.708 0.000 1.058 184 V HN 0.814 nan 8.190 nan 0.000 0.440 185 P HA 0.139 nan 4.420 nan 0.000 0.265 185 P C 0.188 177.323 177.300 -0.275 0.000 1.187 185 P CA 0.283 62.990 63.100 -0.654 0.000 0.766 185 P CB 0.499 31.814 31.700 -0.641 0.000 0.820 186 E N 0.592 120.700 120.200 -0.153 0.000 2.051 186 E HA -0.095 4.279 4.350 0.041 0.000 0.192 186 E C 0.616 177.219 176.600 0.005 0.000 0.991 186 E CA 1.132 57.495 56.400 -0.061 0.000 0.799 186 E CB -0.583 29.087 29.700 -0.050 0.000 0.748 186 E HN 0.290 nan 8.360 nan 0.000 0.449 187 S N 0.165 115.873 115.700 0.012 0.000 2.503 187 S HA 0.377 4.871 4.470 0.041 0.000 0.301 187 S C -2.134 172.526 174.600 0.099 0.000 1.087 187 S CA -1.919 56.297 58.200 0.028 0.000 1.042 187 S CB 1.420 64.614 63.200 -0.009 0.000 1.043 187 S HN -0.041 nan 8.310 nan 0.000 0.489 188 P HA 0.158 nan 4.420 nan 0.000 0.240 188 P C 1.269 178.552 177.300 -0.027 0.000 1.190 188 P CA 0.471 63.543 63.100 -0.048 0.000 0.781 188 P CB -0.086 31.351 31.700 -0.438 0.000 0.931 189 A N 1.537 124.316 122.820 -0.068 0.000 1.894 189 A HA -0.271 4.074 4.320 0.041 0.000 0.220 189 A C 2.444 179.961 177.584 -0.111 0.000 1.237 189 A CA 3.013 54.987 52.037 -0.104 0.000 0.660 189 A CB -1.726 17.236 19.000 -0.065 0.000 0.835 189 A HN 0.295 nan 8.150 nan 0.000 0.461 190 S N -1.318 114.296 115.700 -0.143 0.000 2.382 190 S HA -0.131 4.363 4.470 0.041 0.000 0.228 190 S C 1.689 176.306 174.600 0.029 0.000 1.027 190 S CA 1.427 59.434 58.200 -0.322 0.000 0.991 190 S CB -0.560 62.096 63.200 -0.907 0.000 0.823 190 S HN 0.553 nan 8.310 nan 0.000 0.469 191 F N 2.238 122.179 119.950 -0.015 0.000 2.134 191 F HA -0.012 4.541 4.527 0.042 0.000 0.299 191 F C 1.879 177.634 175.800 -0.075 0.000 1.097 191 F CA 1.063 59.063 58.000 0.000 0.000 1.264 191 F CB -0.376 38.680 39.000 0.093 0.000 1.001 191 F HN 0.082 nan 8.300 nan 0.000 0.479 192 L N -0.049 121.079 121.223 -0.158 0.000 2.046 192 L HA -0.267 4.098 4.340 0.041 0.000 0.208 192 L C 2.466 178.828 176.870 -0.846 0.000 1.077 192 L CA 1.691 56.161 54.840 -0.617 0.000 0.747 192 L CB -0.934 40.748 42.059 -0.629 0.000 0.896 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 N N 0.204 118.671 118.700 -0.387 0.000 2.069 193 N HA -0.275 4.490 4.740 0.041 0.000 0.191 193 N C 2.083 177.544 175.510 -0.081 0.000 1.031 193 N CA 1.562 54.542 53.050 -0.117 0.000 0.852 193 N CB -0.060 38.497 38.487 0.117 0.000 1.018 193 N HN 0.224 nan 8.380 nan 0.000 0.423 194 F N 2.003 121.805 119.950 -0.247 0.000 2.102 194 F HA -0.116 4.437 4.527 0.043 0.000 0.298 194 F C 2.336 177.965 175.800 -0.286 0.000 1.105 194 F CA 0.961 58.763 58.000 -0.329 0.000 1.239 194 F CB -0.519 38.382 39.000 -0.165 0.000 0.991 194 F HN 0.021 nan 8.300 nan 0.000 0.474 195 L N -0.747 120.304 121.223 -0.286 0.000 2.042 195 L HA -0.259 4.106 4.340 0.041 0.000 0.210 195 L C 2.460 179.203 176.870 -0.211 0.000 1.076 195 L CA 1.559 56.175 54.840 -0.373 0.000 0.749 195 L CB -0.619 41.085 42.059 -0.592 0.000 0.893 195 L HN 0.119 nan 8.230 nan 0.000 0.432 196 F N 0.741 120.561 119.950 -0.217 0.000 2.134 196 F HA -0.226 4.327 4.527 0.042 0.000 0.299 196 F C 2.605 178.307 175.800 -0.164 0.000 1.097 196 F CA 1.521 59.430 58.000 -0.151 0.000 1.264 196 F CB -1.122 37.829 39.000 -0.081 0.000 1.001 196 F HN 0.113 nan 8.300 nan 0.000 0.479 197 K N 0.874 121.266 120.400 -0.013 0.000 2.063 197 K HA -0.125 4.219 4.320 0.041 0.000 0.208 197 K C 1.897 178.356 176.600 -0.235 0.000 1.048 197 K CA 1.506 57.757 56.287 -0.061 0.000 0.928 197 K CB -0.718 31.727 32.500 -0.093 0.000 0.713 197 K HN 0.080 nan 8.250 nan 0.000 0.442 198 V N 1.176 120.722 119.914 -0.614 0.000 2.295 198 V HA -0.256 3.889 4.120 0.041 0.000 0.246 198 V C 2.419 178.286 176.094 -0.379 0.000 1.049 198 V CA 2.271 64.014 62.300 -0.928 0.000 1.024 198 V CB -0.554 30.756 31.823 -0.855 0.000 0.648 198 V HN 0.337 nan 8.190 nan 0.000 0.447 199 R N 0.002 120.394 120.500 -0.181 0.000 2.091 199 R HA -0.197 4.167 4.340 0.041 0.000 0.238 199 R C 2.304 178.578 176.300 -0.042 0.000 1.136 199 R CA 1.876 57.933 56.100 -0.072 0.000 0.959 199 R CB -0.362 29.934 30.300 -0.007 0.000 0.856 199 R HN 0.618 nan 8.270 nan 0.000 0.437 200 E N 0.253 120.439 120.200 -0.023 0.000 2.204 200 E HA -0.139 4.235 4.350 0.041 0.000 0.195 200 E C 1.904 178.533 176.600 0.048 0.000 0.990 200 E CA 1.392 57.801 56.400 0.016 0.000 0.821 200 E CB 0.026 29.751 29.700 0.042 0.000 0.750 200 E HN 0.341 nan 8.360 nan 0.000 0.477 201 S N -0.925 114.814 115.700 0.065 0.000 2.515 201 S HA 0.053 4.547 4.470 0.041 0.000 0.231 201 S C 1.722 176.392 174.600 0.116 0.000 0.987 201 S CA 0.677 58.966 58.200 0.148 0.000 0.936 201 S CB 0.265 63.678 63.200 0.355 0.000 0.766 201 S HN 0.396 nan 8.310 nan 0.000 0.528 202 G N 0.466 109.312 108.800 0.077 0.000 2.234 202 G HA2 -0.314 3.670 3.960 0.041 0.000 0.235 202 G HA3 -0.314 3.670 3.960 0.041 0.000 0.235 202 G C 1.105 176.085 174.900 0.135 0.000 0.997 202 G CA 0.407 45.575 45.100 0.113 0.000 0.623 202 G HN 0.601 nan 8.290 nan 0.000 0.514 203 S N 0.132 115.872 115.700 0.067 0.000 2.420 203 S HA -0.015 4.480 4.470 0.041 0.000 0.237 203 S C 1.934 176.557 174.600 0.037 0.000 1.023 203 S CA 1.448 59.666 58.200 0.029 0.000 0.991 203 S CB -0.168 63.049 63.200 0.028 0.000 0.792 203 S HN 0.543 nan 8.310 nan 0.000 0.488 204 L N 0.805 122.042 121.223 0.023 0.000 2.640 204 L HA 0.230 4.594 4.340 0.041 0.000 0.230 204 L C 1.026 177.892 176.870 -0.007 0.000 1.123 204 L CA -0.247 54.589 54.840 -0.007 0.000 0.900 204 L CB -0.051 41.991 42.059 -0.028 0.000 1.146 204 L HN 0.153 nan 8.230 nan 0.000 0.484 205 S N 1.013 116.742 115.700 0.049 0.000 2.568 205 S HA 0.113 4.607 4.470 0.041 0.000 0.282 205 S C -1.382 173.200 174.600 -0.030 0.000 1.338 205 S CA -0.924 57.280 58.200 0.006 0.000 1.045 205 S CB 0.991 64.196 63.200 0.007 0.000 0.873 205 S HN -0.039 nan 8.310 nan 0.000 0.516 206 P HA -0.050 nan 4.420 nan 0.000 0.225 206 P C 1.024 178.261 177.300 -0.105 0.000 1.148 206 P CA 0.890 63.942 63.100 -0.080 0.000 0.779 206 P CB -0.038 31.617 31.700 -0.076 0.000 0.780 207 E N -0.813 119.288 120.200 -0.166 0.000 2.338 207 E HA -0.153 4.221 4.350 0.041 0.000 0.197 207 E C 0.041 176.412 176.600 -0.382 0.000 1.007 207 E CA 0.595 56.825 56.400 -0.284 0.000 0.849 207 E CB -0.227 29.251 29.700 -0.369 0.000 0.774 207 E HN 0.358 nan 8.360 nan 0.000 0.506 208 H N -1.221 117.819 119.070 -0.051 0.000 2.676 208 H HA 0.507 5.087 4.556 0.041 0.000 0.352 208 H C 0.370 175.658 175.328 -0.066 0.000 1.193 208 H CA -0.692 55.322 56.048 -0.056 0.000 1.243 208 H CB 1.683 31.420 29.762 -0.042 0.000 1.751 208 H HN 0.174 nan 8.280 nan 0.000 0.567 209 G N 0.477 109.324 108.800 0.079 0.000 2.716 209 G HA2 0.168 4.153 3.960 0.041 0.000 0.251 209 G HA3 0.168 4.153 3.960 0.041 0.000 0.251 209 G C -2.355 172.540 174.900 -0.008 0.000 1.224 209 G CA -0.933 44.167 45.100 0.001 0.000 0.891 209 G HN 0.359 nan 8.290 nan 0.000 0.561 210 P HA 0.150 nan 4.420 nan 0.000 0.271 210 P C 0.299 177.582 177.300 -0.029 0.000 1.216 210 P CA -0.467 62.597 63.100 -0.061 0.000 0.776 210 P CB 1.064 32.724 31.700 -0.068 0.000 0.881 211 V N 4.702 124.614 119.914 -0.003 0.000 2.788 211 V HA -0.011 4.134 4.120 0.041 0.000 0.307 211 V C -0.154 175.970 176.094 0.050 0.000 1.069 211 V CA 0.338 62.664 62.300 0.043 0.000 1.173 211 V CB 0.523 32.406 31.823 0.100 0.000 0.925 211 V HN 0.176 nan 8.190 nan 0.000 0.492 212 V N 7.114 127.041 119.914 0.022 0.000 2.394 212 V HA 0.453 4.598 4.120 0.041 0.000 0.282 212 V C -0.163 175.961 176.094 0.050 0.000 1.031 212 V CA -0.343 61.956 62.300 -0.001 0.000 0.881 212 V CB 1.652 33.398 31.823 -0.127 0.000 0.982 212 V HN 0.683 nan 8.190 nan 0.000 0.451 213 V N 5.593 125.534 119.914 0.045 0.000 2.487 213 V HA 0.618 4.763 4.120 0.041 0.000 0.298 213 V C -0.561 175.558 176.094 0.042 0.000 1.028 213 V CA -0.606 61.672 62.300 -0.037 0.000 0.860 213 V CB 1.719 33.491 31.823 -0.085 0.000 0.991 213 V HN 1.169 nan 8.190 nan 0.000 0.427 214 H N 2.365 121.403 119.070 -0.053 0.000 2.985 214 H HA 0.888 5.468 4.556 0.040 0.000 0.360 214 H C -0.142 175.145 175.328 -0.068 0.000 1.221 214 H CA -0.210 55.810 56.048 -0.046 0.000 1.121 214 H CB 1.716 31.456 29.762 -0.036 0.000 1.854 214 H HN 0.776 nan 8.280 nan 0.000 0.551 215 C N -0.007 119.300 119.300 0.012 0.000 4.352 215 C HA 0.583 5.068 4.460 0.041 0.000 0.272 215 C C 1.886 176.964 174.990 0.145 0.000 4.723 215 C CA 0.425 59.412 59.018 -0.051 0.000 1.672 215 C CB 0.671 28.310 27.740 -0.168 0.000 5.549 215 C HN 0.948 nan 8.230 nan 0.000 0.506 216 S N 1.897 117.643 115.700 0.077 0.000 2.336 216 S HA 0.193 4.687 4.470 0.041 0.000 0.216 216 S C 1.717 176.460 174.600 0.237 0.000 1.032 216 S CA 1.326 59.625 58.200 0.164 0.000 0.973 216 S CB -0.958 62.343 63.200 0.168 0.000 0.888 216 S HN 1.487 nan 8.310 nan 0.000 0.455 217 A N 0.504 123.428 122.820 0.174 0.000 2.267 217 A HA 0.613 4.957 4.320 0.041 0.000 0.213 217 A C 1.633 179.261 177.584 0.073 0.000 1.192 217 A CA 0.449 52.587 52.037 0.169 0.000 0.851 217 A CB -0.794 18.194 19.000 -0.021 0.000 0.881 217 A HN 1.532 nan 8.150 nan 0.000 0.494 218 G N 0.250 109.076 108.800 0.044 0.000 2.221 218 G HA2 -0.276 3.709 3.960 0.041 0.000 0.265 218 G HA3 -0.276 3.709 3.960 0.041 0.000 0.265 218 G C 0.639 175.534 174.900 -0.008 0.000 1.041 218 G CA 0.853 45.967 45.100 0.023 0.000 0.807 218 G HN 1.393 nan 8.290 nan 0.000 0.502 219 I N -5.199 115.351 120.570 -0.034 0.000 4.922 219 I HA 0.395 4.589 4.170 0.041 0.000 0.331 219 I C 1.606 177.695 176.117 -0.047 0.000 1.260 219 I CA 0.937 62.218 61.300 -0.031 0.000 1.366 219 I CB -0.291 37.693 38.000 -0.027 0.000 1.386 219 I HN 0.087 nan 8.210 nan 0.000 0.483 220 G N 1.817 110.559 108.800 -0.097 0.000 2.658 220 G HA2 0.033 4.018 3.960 0.041 0.000 0.217 220 G HA3 0.033 4.018 3.960 0.041 0.000 0.217 220 G C 1.529 176.316 174.900 -0.188 0.000 1.319 220 G CA 0.446 45.467 45.100 -0.131 0.000 0.885 220 G HN 0.162 nan 8.290 nan 0.000 0.553 221 R N 0.293 120.588 120.500 -0.342 0.000 2.091 221 R HA -0.052 4.313 4.340 0.041 0.000 0.238 221 R C 3.023 179.211 176.300 -0.187 0.000 1.136 221 R CA 1.578 57.393 56.100 -0.475 0.000 0.959 221 R CB -0.362 29.465 30.300 -0.788 0.000 0.856 221 R HN 0.305 nan 8.270 nan 0.000 0.437 222 S N -0.342 115.277 115.700 -0.134 0.000 2.368 222 S HA -0.106 4.388 4.470 0.041 0.000 0.225 222 S C 1.984 176.596 174.600 0.020 0.000 1.030 222 S CA 1.341 59.510 58.200 -0.051 0.000 0.999 222 S CB -0.380 62.786 63.200 -0.057 0.000 0.844 222 S HN 0.639 nan 8.310 nan 0.000 0.459 223 G N 0.991 109.788 108.800 -0.006 0.000 2.422 223 G HA2 -0.177 3.808 3.960 0.041 0.000 0.218 223 G HA3 -0.177 3.808 3.960 0.041 0.000 0.218 223 G C 1.441 176.368 174.900 0.044 0.000 1.146 223 G CA 1.441 46.549 45.100 0.013 0.000 0.769 223 G HN 0.480 nan 8.290 nan 0.000 0.547 224 T N 0.553 115.143 114.554 0.060 0.000 2.746 224 T HA -0.115 4.260 4.350 0.041 0.000 0.267 224 T C 1.899 176.751 174.700 0.254 0.000 1.039 224 T CA 1.119 63.285 62.100 0.111 0.000 1.142 224 T CB -0.269 68.622 68.868 0.038 0.000 0.866 224 T HN 0.285 nan 8.240 nan 0.000 0.444 225 F N 1.155 121.224 119.950 0.199 0.000 2.102 225 F HA -0.148 4.404 4.527 0.040 0.000 0.298 225 F C 2.413 178.183 175.800 -0.049 0.000 1.105 225 F CA 1.033 59.154 58.000 0.202 0.000 1.239 225 F CB -0.484 38.580 39.000 0.106 0.000 0.991 225 F HN 0.156 nan 8.300 nan 0.000 0.474 226 C N 0.028 119.319 119.300 -0.015 0.000 2.466 226 C HA -0.077 4.407 4.460 0.041 0.000 0.278 226 C C 2.570 177.375 174.990 -0.308 0.000 1.288 226 C CA 0.478 59.209 59.018 -0.479 0.000 1.722 226 C CB -1.372 25.910 27.740 -0.764 0.000 2.017 226 C HN 0.623 nan 8.230 nan 0.000 0.488 227 L N 2.349 123.497 121.223 -0.125 0.000 1.971 227 L HA -0.166 4.199 4.340 0.041 0.000 0.215 227 L C 2.656 179.487 176.870 -0.065 0.000 1.072 227 L CA 2.578 57.385 54.840 -0.056 0.000 0.758 227 L CB -1.210 40.851 42.059 0.004 0.000 0.889 227 L HN 0.306 nan 8.230 nan 0.000 0.433 228 A N -0.862 121.922 122.820 -0.060 0.000 1.873 228 A HA -0.338 4.006 4.320 0.041 0.000 0.218 228 A C 2.127 179.640 177.584 -0.118 0.000 1.193 228 A CA 2.214 54.203 52.037 -0.079 0.000 0.629 228 A CB -1.278 17.707 19.000 -0.025 0.000 0.826 228 A HN 0.623 nan 8.150 nan 0.000 0.447 229 D N -1.289 118.984 120.400 -0.211 0.000 2.103 229 D HA -0.135 4.529 4.640 0.041 0.000 0.190 229 D C 2.017 178.308 176.300 -0.014 0.000 0.997 229 D CA 2.192 56.097 54.000 -0.159 0.000 0.833 229 D CB -0.413 40.248 40.800 -0.231 0.000 0.961 229 D HN 0.347 nan 8.370 nan 0.000 0.447 230 T N -0.842 113.730 114.554 0.030 0.000 2.665 230 T HA -0.200 4.175 4.350 0.041 0.000 0.268 230 T C 2.219 176.937 174.700 0.030 0.000 1.035 230 T CA 1.411 63.561 62.100 0.083 0.000 1.151 230 T CB -0.714 68.211 68.868 0.095 0.000 0.862 230 T HN 0.300 nan 8.240 nan 0.000 0.438 231 C N 0.799 120.097 119.300 -0.003 0.000 2.429 231 C HA 0.028 4.512 4.460 0.041 0.000 0.277 231 C C 2.696 177.681 174.990 -0.008 0.000 1.262 231 C CA 0.416 59.425 59.018 -0.015 0.000 1.733 231 C CB -1.404 26.306 27.740 -0.049 0.000 2.010 231 C HN 0.534 nan 8.230 nan 0.000 0.483 232 L N 0.025 121.246 121.223 -0.005 0.000 2.042 232 L HA -0.186 4.178 4.340 0.041 0.000 0.210 232 L C 2.562 179.442 176.870 0.017 0.000 1.076 232 L CA 1.059 55.909 54.840 0.016 0.000 0.749 232 L CB -0.711 41.374 42.059 0.044 0.000 0.893 232 L HN 0.280 nan 8.230 nan 0.000 0.432 233 L N -0.448 120.785 121.223 0.016 0.000 2.046 233 L HA -0.203 4.162 4.340 0.041 0.000 0.208 233 L C 2.490 179.365 176.870 0.008 0.000 1.077 233 L CA 1.780 56.626 54.840 0.011 0.000 0.747 233 L CB -1.131 40.936 42.059 0.014 0.000 0.896 233 L HN 0.257 nan 8.230 nan 0.000 0.432 234 L N -1.480 119.751 121.223 0.013 0.000 2.012 234 L HA -0.275 4.089 4.340 0.041 0.000 0.210 234 L C 2.676 179.551 176.870 0.007 0.000 1.073 234 L CA 1.308 56.155 54.840 0.012 0.000 0.748 234 L CB -0.390 41.679 42.059 0.016 0.000 0.891 234 L HN 0.254 nan 8.230 nan 0.000 0.431 235 M N -0.594 119.009 119.600 0.006 0.000 2.080 235 M HA -0.288 4.216 4.480 0.041 0.000 0.260 235 M C 1.905 178.207 176.300 0.003 0.000 1.068 235 M CA 2.139 57.442 55.300 0.005 0.000 1.109 235 M CB -0.608 31.996 32.600 0.006 0.000 1.342 235 M HN 0.233 nan 8.290 nan 0.000 0.405 236 D N 0.044 120.445 120.400 0.002 0.000 2.144 236 D HA -0.143 4.521 4.640 0.041 0.000 0.199 236 D C 1.846 178.142 176.300 -0.006 0.000 0.984 236 D CA 1.245 55.242 54.000 -0.005 0.000 0.834 236 D CB 0.268 41.063 40.800 -0.009 0.000 0.955 236 D HN 0.004 nan 8.370 nan 0.000 0.465 237 K N 0.065 120.463 120.400 -0.003 0.000 2.076 237 K HA 0.018 4.363 4.320 0.041 0.000 0.204 237 K C 2.068 178.668 176.600 -0.001 0.000 1.051 237 K CA 1.018 57.303 56.287 -0.003 0.000 0.949 237 K CB -0.178 32.321 32.500 -0.002 0.000 0.726 237 K HN 0.265 nan 8.250 nan 0.000 0.443 238 R N 0.635 121.137 120.500 0.002 0.000 2.236 238 R HA 0.123 4.488 4.340 0.041 0.000 0.208 238 R C 0.451 176.752 176.300 0.003 0.000 1.036 238 R CA 0.802 56.905 56.100 0.004 0.000 1.001 238 R CB -0.209 30.096 30.300 0.008 0.000 0.896 238 R HN 0.019 nan 8.270 nan 0.000 0.464 239 K N -0.695 119.706 120.400 0.001 0.000 3.609 239 K HA -0.160 4.185 4.320 0.041 0.000 0.277 239 K C -0.351 176.251 176.600 0.003 0.000 1.196 239 K CA 1.564 57.851 56.287 0.000 0.000 1.022 239 K CB -1.318 31.181 32.500 -0.001 0.000 1.292 239 K HN 0.281 nan 8.250 nan 0.000 0.484 240 D N 0.299 120.702 120.400 0.005 0.000 2.456 240 D HA 0.208 4.872 4.640 0.041 0.000 0.287 240 D C -1.974 174.331 176.300 0.009 0.000 1.186 240 D CA -2.054 51.950 54.000 0.007 0.000 0.916 240 D CB 1.069 41.875 40.800 0.009 0.000 1.029 240 D HN -0.135 nan 8.370 nan 0.000 0.498 241 P HA -0.207 nan 4.420 nan 0.000 0.218 241 P C 1.353 178.660 177.300 0.012 0.000 1.152 241 P CA 1.265 64.370 63.100 0.008 0.000 0.857 241 P CB 0.065 31.769 31.700 0.007 0.000 0.787 242 S N -2.350 113.359 115.700 0.015 0.000 2.603 242 S HA 0.005 4.500 4.470 0.041 0.000 0.229 242 S C 1.938 176.551 174.600 0.022 0.000 0.972 242 S CA 0.734 58.947 58.200 0.021 0.000 0.935 242 S CB -1.021 62.193 63.200 0.024 0.000 0.769 242 S HN 0.025 nan 8.310 nan 0.000 0.536 243 S N 0.639 116.350 115.700 0.018 0.000 2.481 243 S HA 0.139 4.633 4.470 0.041 0.000 0.231 243 S C 0.566 175.177 174.600 0.019 0.000 0.996 243 S CA -0.044 58.167 58.200 0.019 0.000 0.942 243 S CB -0.409 62.801 63.200 0.017 0.000 0.768 243 S HN 0.441 nan 8.310 nan 0.000 0.520 244 V N 3.398 123.320 119.914 0.013 0.000 2.421 244 V HA 0.160 4.304 4.120 0.041 0.000 0.271 244 V C -0.023 176.070 176.094 -0.002 0.000 1.031 244 V CA -0.287 62.016 62.300 0.005 0.000 1.032 244 V CB 0.649 32.469 31.823 -0.004 0.000 1.009 244 V HN 0.255 nan 8.190 nan 0.000 0.477 245 D N 5.305 125.709 120.400 0.007 0.000 2.412 245 D HA 0.248 4.912 4.640 0.041 0.000 0.224 245 D C 1.045 177.336 176.300 -0.015 0.000 1.093 245 D CA -0.592 53.414 54.000 0.011 0.000 0.850 245 D CB 1.208 42.032 40.800 0.040 0.000 1.046 245 D HN 0.219 nan 8.370 nan 0.000 0.507 246 I N 3.880 124.388 120.570 -0.103 0.000 2.194 246 I HA -0.293 3.902 4.170 0.041 0.000 0.246 246 I C 1.990 178.104 176.117 -0.004 0.000 1.093 246 I CA 1.278 62.487 61.300 -0.153 0.000 1.355 246 I CB -0.835 36.852 38.000 -0.521 0.000 1.046 246 I HN 0.458 nan 8.210 nan 0.000 0.413 247 K N 0.918 121.362 120.400 0.075 0.000 2.097 247 K HA -0.165 4.180 4.320 0.041 0.000 0.206 247 K C 2.091 178.750 176.600 0.097 0.000 1.049 247 K CA 1.175 57.543 56.287 0.136 0.000 0.933 247 K CB -0.211 32.388 32.500 0.164 0.000 0.717 247 K HN 0.356 nan 8.250 nan 0.000 0.442 248 K N 0.670 121.114 120.400 0.073 0.000 2.097 248 K HA -0.064 4.280 4.320 0.041 0.000 0.205 248 K C 2.081 178.727 176.600 0.077 0.000 1.050 248 K CA 1.059 57.387 56.287 0.069 0.000 0.938 248 K CB 0.014 32.547 32.500 0.056 0.000 0.718 248 K HN -0.049 nan 8.250 nan 0.000 0.442 249 V N 1.548 121.501 119.914 0.065 0.000 2.548 249 V HA -0.183 3.962 4.120 0.041 0.000 0.249 249 V C 2.095 178.249 176.094 0.100 0.000 1.055 249 V CA 0.995 63.342 62.300 0.077 0.000 1.065 249 V CB -0.285 31.566 31.823 0.047 0.000 0.681 249 V HN 0.231 nan 8.190 nan 0.000 0.462 250 L N -0.089 121.190 121.223 0.095 0.000 2.017 250 L HA -0.105 4.260 4.340 0.041 0.000 0.208 250 L C 2.191 179.143 176.870 0.138 0.000 1.073 250 L CA 1.873 56.784 54.840 0.119 0.000 0.745 250 L CB -0.578 41.561 42.059 0.133 0.000 0.894 250 L HN 0.184 nan 8.230 nan 0.000 0.432 251 L N -0.428 120.868 121.223 0.121 0.000 2.079 251 L HA -0.217 4.147 4.340 0.041 0.000 0.210 251 L C 2.552 179.503 176.870 0.136 0.000 1.081 251 L CA 1.595 56.501 54.840 0.111 0.000 0.752 251 L CB -0.507 41.600 42.059 0.081 0.000 0.896 251 L HN 0.409 nan 8.230 nan 0.000 0.433 252 E N 0.053 120.346 120.200 0.155 0.000 2.208 252 E HA -0.174 4.201 4.350 0.041 0.000 0.193 252 E C 2.208 179.014 176.600 0.343 0.000 0.988 252 E CA 1.072 57.596 56.400 0.208 0.000 0.828 252 E CB -0.005 29.815 29.700 0.201 0.000 0.763 252 E HN 0.345 nan 8.360 nan 0.000 0.478 253 M N -0.249 119.531 119.600 0.301 0.000 2.200 253 M HA 0.005 4.510 4.480 0.041 0.000 0.265 253 M C 2.046 178.589 176.300 0.405 0.000 1.066 253 M CA 1.087 56.611 55.300 0.373 0.000 1.127 253 M CB -0.098 32.627 32.600 0.209 0.000 1.379 253 M HN 0.026 nan 8.290 nan 0.000 0.420 254 R N 0.400 121.070 120.500 0.284 0.000 2.328 254 R HA -0.084 4.280 4.340 0.041 0.000 0.207 254 R C 1.659 178.187 176.300 0.380 0.000 1.056 254 R CA 0.699 56.971 56.100 0.287 0.000 1.016 254 R CB -0.144 30.275 30.300 0.200 0.000 0.872 254 R HN 0.400 nan 8.270 nan 0.000 0.471 255 K N -0.605 119.960 120.400 0.275 0.000 2.296 255 K HA -0.026 4.319 4.320 0.041 0.000 0.200 255 K C 0.996 177.691 176.600 0.159 0.000 1.048 255 K CA 0.952 57.336 56.287 0.162 0.000 0.966 255 K CB 0.204 32.575 32.500 -0.215 0.000 0.754 255 K HN 0.115 nan 8.250 nan 0.000 0.466 256 F N 0.008 120.230 119.950 0.453 0.000 2.656 256 F HA 0.212 4.763 4.527 0.040 0.000 0.291 256 F C 0.765 176.747 175.800 0.304 0.000 1.122 256 F CA -0.188 58.028 58.000 0.360 0.000 1.427 256 F CB 0.544 39.666 39.000 0.203 0.000 1.125 256 F HN -0.223 nan 8.300 nan 0.000 0.583 257 R N 0.838 121.566 120.500 0.380 0.000 2.561 257 R HA 0.398 4.763 4.340 0.041 0.000 0.266 257 R C -0.942 175.331 176.300 -0.045 0.000 1.091 257 R CA -0.735 55.345 56.100 -0.034 0.000 0.927 257 R CB 1.472 31.779 30.300 0.012 0.000 1.240 257 R HN 0.101 nan 8.270 nan 0.000 0.449 258 M N 1.841 121.240 119.600 -0.336 0.000 2.241 258 M HA 0.462 4.967 4.480 0.041 0.000 0.335 258 M C 0.902 177.186 176.300 -0.027 0.000 1.122 258 M CA 1.068 56.302 55.300 -0.110 0.000 1.164 258 M CB 1.055 33.531 32.600 -0.206 0.000 1.459 258 M HN 0.785 nan 8.290 nan 0.000 0.461 259 G N 2.025 110.847 108.800 0.036 0.000 2.168 259 G HA2 -0.217 3.767 3.960 0.041 0.000 0.257 259 G HA3 -0.217 3.767 3.960 0.041 0.000 0.257 259 G C -0.079 174.862 174.900 0.068 0.000 0.997 259 G CA 0.194 45.322 45.100 0.047 0.000 0.708 259 G HN 0.783 nan 8.290 nan 0.000 0.520 260 L N 0.812 122.083 121.223 0.080 0.000 2.559 260 L HA 0.268 4.633 4.340 0.041 0.000 0.274 260 L C 1.013 177.960 176.870 0.128 0.000 1.205 260 L CA -0.175 54.715 54.840 0.083 0.000 0.907 260 L CB 0.071 42.186 42.059 0.094 0.000 1.153 260 L HN 0.288 nan 8.230 nan 0.000 0.490 261 I N 3.097 123.723 120.570 0.094 0.000 7.932 261 I HA -0.207 3.987 4.170 0.041 0.000 0.126 261 I C 0.683 176.892 176.117 0.153 0.000 1.847 261 I CA 0.276 61.641 61.300 0.108 0.000 2.038 261 I CB -0.662 37.447 38.000 0.180 0.000 3.738 261 I HN 0.869 nan 8.210 nan 0.000 0.169 262 Q N 2.625 122.432 119.800 0.012 0.000 2.396 262 Q HA 0.152 4.516 4.340 0.041 0.000 0.209 262 Q C 1.000 176.927 176.000 -0.123 0.000 0.906 262 Q CA 1.340 57.156 55.803 0.022 0.000 0.927 262 Q CB 1.094 29.806 28.738 -0.044 0.000 1.069 262 Q HN 0.906 nan 8.270 nan 0.000 0.523 263 T N -5.388 108.907 114.554 -0.432 0.000 2.864 263 T HA 0.643 5.018 4.350 0.041 0.000 0.299 263 T C 0.751 174.899 174.700 -0.919 0.000 1.166 263 T CA -0.204 61.533 62.100 -0.605 0.000 1.007 263 T CB 1.491 70.215 68.868 -0.241 0.000 1.219 263 T HN -0.108 nan 8.240 nan 0.000 0.506 264 A N 0.507 122.909 122.820 -0.696 0.000 1.972 264 A HA -0.045 4.299 4.320 0.041 0.000 0.219 264 A C 1.921 179.375 177.584 -0.217 0.000 1.169 264 A CA 2.007 53.858 52.037 -0.310 0.000 0.635 264 A CB -1.102 17.921 19.000 0.038 0.000 0.810 264 A HN 0.904 nan 8.150 nan 0.000 0.446 265 D N -0.640 119.635 120.400 -0.208 0.000 2.178 265 D HA -0.108 4.556 4.640 0.041 0.000 0.202 265 D C 2.146 178.357 176.300 -0.148 0.000 0.974 265 D CA 1.110 54.995 54.000 -0.191 0.000 0.841 265 D CB -0.175 40.545 40.800 -0.134 0.000 0.953 265 D HN 0.610 nan 8.370 nan 0.000 0.478 266 Q N -0.505 119.219 119.800 -0.127 0.000 2.172 266 Q HA -0.089 4.276 4.340 0.041 0.000 0.200 266 Q C 2.080 178.094 176.000 0.024 0.000 0.964 266 Q CA 0.432 56.222 55.803 -0.020 0.000 0.855 266 Q CB 0.072 28.785 28.738 -0.041 0.000 0.918 266 Q HN 0.231 nan 8.270 nan 0.000 0.444 267 L N 0.858 122.062 121.223 -0.032 0.000 2.056 267 L HA -0.150 4.215 4.340 0.041 0.000 0.207 267 L C 2.345 179.243 176.870 0.047 0.000 1.078 267 L CA 1.729 56.642 54.840 0.122 0.000 0.749 267 L CB -0.329 41.882 42.059 0.254 0.000 0.901 267 L HN 0.015 nan 8.230 nan 0.000 0.433 268 R N -1.466 118.795 120.500 -0.398 0.000 2.081 268 R HA -0.230 4.135 4.340 0.041 0.000 0.235 268 R C 2.348 178.534 176.300 -0.190 0.000 1.131 268 R CA 1.825 57.398 56.100 -0.878 0.000 0.960 268 R CB -0.592 28.841 30.300 -1.444 0.000 0.856 268 R HN 0.415 nan 8.270 nan 0.000 0.436 269 F N 1.245 121.057 119.950 -0.229 0.000 2.161 269 F HA -0.174 4.379 4.527 0.044 0.000 0.300 269 F C 2.170 177.919 175.800 -0.085 0.000 1.089 269 F CA 1.796 59.699 58.000 -0.161 0.000 1.282 269 F CB -0.246 38.633 39.000 -0.203 0.000 1.010 269 F HN -0.016 nan 8.300 nan 0.000 0.485 270 S N -0.670 115.035 115.700 0.010 0.000 2.368 270 S HA -0.214 4.281 4.470 0.041 0.000 0.225 270 S C 1.794 176.378 174.600 -0.026 0.000 1.030 270 S CA 1.424 59.609 58.200 -0.025 0.000 0.999 270 S CB -0.741 62.511 63.200 0.087 0.000 0.844 270 S HN 0.457 nan 8.310 nan 0.000 0.459 271 Y N 1.783 122.069 120.300 -0.022 0.000 2.145 271 Y HA -0.063 4.511 4.550 0.041 0.000 0.286 271 Y C 2.163 177.979 175.900 -0.140 0.000 1.145 271 Y CA 0.934 59.071 58.100 0.062 0.000 1.148 271 Y CB -0.596 38.102 38.460 0.396 0.000 0.981 271 Y HN 0.141 nan 8.280 nan 0.000 0.507 272 L N -0.971 120.203 121.223 -0.082 0.000 2.043 272 L HA -0.303 4.062 4.340 0.041 0.000 0.212 272 L C 2.597 179.241 176.870 -0.377 0.000 1.075 272 L CA 1.324 55.948 54.840 -0.360 0.000 0.752 272 L CB -0.790 41.035 42.059 -0.389 0.000 0.891 272 L HN 0.237 nan 8.230 nan 0.000 0.432 273 A N -0.786 121.754 122.820 -0.467 0.000 1.968 273 A HA -0.086 4.259 4.320 0.041 0.000 0.217 273 A C 2.279 179.736 177.584 -0.210 0.000 1.169 273 A CA 1.389 53.184 52.037 -0.404 0.000 0.638 273 A CB -0.567 18.150 19.000 -0.471 0.000 0.812 273 A HN 0.206 nan 8.150 nan 0.000 0.446 274 V N 0.280 120.098 119.914 -0.159 0.000 2.379 274 V HA -0.226 3.919 4.120 0.041 0.000 0.245 274 V C 2.385 178.441 176.094 -0.064 0.000 1.044 274 V CA 1.824 64.067 62.300 -0.095 0.000 1.036 274 V CB -0.741 31.022 31.823 -0.100 0.000 0.664 274 V HN 0.558 nan 8.190 nan 0.000 0.453 275 I N -0.005 120.513 120.570 -0.086 0.000 2.113 275 I HA -0.190 4.004 4.170 0.041 0.000 0.238 275 I C 2.705 178.795 176.117 -0.045 0.000 1.070 275 I CA 1.525 62.785 61.300 -0.067 0.000 1.332 275 I CB -0.581 37.346 38.000 -0.122 0.000 1.044 275 I HN 0.280 nan 8.210 nan 0.000 0.402 276 E N 1.133 121.283 120.200 -0.083 0.000 2.110 276 E HA -0.169 4.205 4.350 0.041 0.000 0.193 276 E C 2.282 178.915 176.600 0.055 0.000 0.988 276 E CA 1.485 57.865 56.400 -0.033 0.000 0.804 276 E CB -0.732 28.913 29.700 -0.092 0.000 0.745 276 E HN 0.609 nan 8.360 nan 0.000 0.458 277 G N 1.445 110.259 108.800 0.024 0.000 2.418 277 G HA2 -0.217 3.768 3.960 0.041 0.000 0.217 277 G HA3 -0.217 3.768 3.960 0.041 0.000 0.217 277 G C 1.782 176.805 174.900 0.206 0.000 1.158 277 G CA 1.419 46.604 45.100 0.141 0.000 0.771 277 G HN 0.407 nan 8.290 nan 0.000 0.545 278 A N 0.769 123.650 122.820 0.101 0.000 1.877 278 A HA 0.004 4.349 4.320 0.041 0.000 0.216 278 A C 2.304 179.941 177.584 0.088 0.000 1.186 278 A CA 2.011 54.096 52.037 0.080 0.000 0.620 278 A CB -0.379 18.642 19.000 0.035 0.000 0.822 278 A HN 0.372 nan 8.150 nan 0.000 0.443 279 K N -1.478 118.975 120.400 0.089 0.000 2.009 279 K HA -0.141 4.204 4.320 0.041 0.000 0.210 279 K C 1.819 178.485 176.600 0.111 0.000 1.049 279 K CA 1.709 58.043 56.287 0.079 0.000 0.929 279 K CB -0.414 32.128 32.500 0.070 0.000 0.714 279 K HN 0.490 nan 8.250 nan 0.000 0.440 280 F N 1.645 121.619 119.950 0.039 0.000 2.120 280 F HA -0.227 4.325 4.527 0.042 0.000 0.300 280 F C 1.904 177.725 175.800 0.035 0.000 1.095 280 F CA 1.448 59.484 58.000 0.060 0.000 1.249 280 F CB -0.028 39.051 39.000 0.131 0.000 0.995 280 F HN -0.042 nan 8.300 nan 0.000 0.480 281 I N -0.631 120.003 120.570 0.107 0.000 2.546 281 I HA -0.195 4.000 4.170 0.041 0.000 0.255 281 I C 1.415 177.471 176.117 -0.101 0.000 1.163 281 I CA 0.323 61.602 61.300 -0.035 0.000 1.457 281 I CB -0.251 37.781 38.000 0.053 0.000 1.092 281 I HN 0.135 nan 8.210 nan 0.000 0.434 282 M N 0.000 119.565 119.600 -0.059 0.000 2.572 282 M HA 0.000 4.505 4.480 0.041 0.000 0.227 282 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 282 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411