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 1tlb_1_A DATA FIRST_RESID 3 DATA SEQUENCE APQDPRNLPI RQQMEALIRR KQAEITQGLE SIDTVKFHAD TWTRGNDGGG DATA SEQUENCE GTSMVIQDGT TFEKGGVNVS VVYGQLSPAA VSAMKADHKN LRLPEDPKTG DATA SEQUENCE LPVTDGVKFF ACGLSMVIHP VNPHAPTTHL NYRYFETWNQ DGTPQTWWFG DATA SEQUENCE GGADLTPSYL YEEDGQLFHQ LHKDALDKHD TALYPRFKKW CDEYFYITHR DATA SEQUENCE KETRGIGGIF FDDYDERDPQ EILKMVEDCF DAFLPSYLTI VKRRKDMPYT DATA SEQUENCE KEEQQWQAIR RGRYVEFNLI YDRGTQFGLR TPGSRVESIL MSLPEHASWL DATA SEQUENCE YNHHPAPGSR EAKLLEVTTK PREWVK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.127 177.584 -0.762 0.000 1.274 3 A CA 0.000 51.762 52.037 -0.459 0.000 0.836 3 A CB 0.000 18.800 19.000 -0.334 0.000 0.831 4 P HA 0.259 nan 4.420 nan 0.000 0.269 4 P C -0.502 176.602 177.300 -0.326 0.000 1.209 4 P CA 0.327 63.159 63.100 -0.446 0.000 0.776 4 P CB 0.853 32.239 31.700 -0.525 0.000 0.876 5 Q N -0.003 119.633 119.800 -0.272 0.000 2.402 5 Q HA -0.028 4.312 4.340 0.001 0.000 0.206 5 Q C 0.094 176.017 176.000 -0.129 0.000 0.919 5 Q CA 0.031 55.726 55.803 -0.181 0.000 0.923 5 Q CB -0.038 28.609 28.738 -0.152 0.000 1.048 5 Q HN 0.591 nan 8.270 nan 0.000 0.515 6 D N 2.606 122.922 120.400 -0.140 0.000 3.630 6 D HA -0.109 4.532 4.640 0.001 0.000 0.263 6 D C -1.360 174.971 176.300 0.052 0.000 1.483 6 D CA -0.441 53.554 54.000 -0.009 0.000 1.036 6 D CB 0.757 41.634 40.800 0.130 0.000 1.204 6 D HN 0.132 nan 8.370 nan 0.000 0.644 7 P HA -0.212 nan 4.420 nan 0.000 0.222 7 P C 1.409 178.719 177.300 0.017 0.000 1.147 7 P CA 0.531 63.631 63.100 0.001 0.000 0.790 7 P CB 0.165 31.863 31.700 -0.004 0.000 0.780 8 R N 0.340 120.875 120.500 0.059 0.000 2.091 8 R HA -0.119 4.222 4.340 0.001 0.000 0.238 8 R C 1.220 177.529 176.300 0.015 0.000 1.136 8 R CA 1.461 57.592 56.100 0.053 0.000 0.959 8 R CB -0.319 30.038 30.300 0.094 0.000 0.856 8 R HN 0.126 nan 8.270 nan 0.000 0.437 9 N N -0.144 118.561 118.700 0.008 0.000 2.159 9 N HA -0.024 4.717 4.740 0.001 0.000 0.217 9 N C 1.175 176.614 175.510 -0.118 0.000 1.223 9 N CA -0.098 52.910 53.050 -0.069 0.000 0.896 9 N CB 0.390 38.836 38.487 -0.069 0.000 1.064 9 N HN 0.059 nan 8.380 nan 0.000 0.518 10 L N 2.576 123.748 121.223 -0.085 0.000 2.089 10 L HA -0.072 4.269 4.340 0.001 0.000 0.213 10 L C -0.965 175.823 176.870 -0.137 0.000 1.079 10 L CA 2.272 57.037 54.840 -0.125 0.000 0.758 10 L CB -1.314 40.689 42.059 -0.094 0.000 0.891 10 L HN 0.028 nan 8.230 nan 0.000 0.433 11 P HA -0.225 nan 4.420 nan 0.000 0.213 11 P C 2.111 179.320 177.300 -0.152 0.000 1.176 11 P CA 1.612 64.644 63.100 -0.113 0.000 0.919 11 P CB -0.121 31.522 31.700 -0.095 0.000 0.791 12 I N -0.923 119.519 120.570 -0.213 0.000 2.264 12 I HA -0.236 3.934 4.170 0.001 0.000 0.248 12 I C 2.366 178.254 176.117 -0.382 0.000 1.111 12 I CA 1.670 62.785 61.300 -0.308 0.000 1.382 12 I CB -1.026 36.705 38.000 -0.449 0.000 1.060 12 I HN 0.045 nan 8.210 nan 0.000 0.418 13 R N 0.267 120.554 120.500 -0.355 0.000 2.081 13 R HA -0.173 4.168 4.340 0.001 0.000 0.235 13 R C 2.139 178.390 176.300 -0.082 0.000 1.131 13 R CA 1.205 57.150 56.100 -0.259 0.000 0.960 13 R CB -0.300 29.758 30.300 -0.404 0.000 0.856 13 R HN 0.540 nan 8.270 nan 0.000 0.436 14 Q N 0.238 119.978 119.800 -0.099 0.000 2.187 14 Q HA -0.118 4.223 4.340 0.001 0.000 0.199 14 Q C 1.810 177.787 176.000 -0.038 0.000 0.957 14 Q CA 1.019 56.795 55.803 -0.045 0.000 0.857 14 Q CB 0.211 28.914 28.738 -0.057 0.000 0.929 14 Q HN 0.400 nan 8.270 nan 0.000 0.453 15 Q N -0.548 119.214 119.800 -0.063 0.000 2.432 15 Q HA -0.043 4.298 4.340 0.001 0.000 0.205 15 Q C 1.607 177.596 176.000 -0.019 0.000 0.945 15 Q CA 0.567 56.343 55.803 -0.045 0.000 0.924 15 Q CB 0.179 28.884 28.738 -0.056 0.000 1.016 15 Q HN 0.216 nan 8.270 nan 0.000 0.503 16 M N 0.413 120.003 119.600 -0.018 0.000 2.216 16 M HA -0.045 4.436 4.480 0.001 0.000 0.264 16 M C 1.721 178.054 176.300 0.055 0.000 1.080 16 M CA 1.548 56.874 55.300 0.044 0.000 1.153 16 M CB 0.017 32.619 32.600 0.003 0.000 1.356 16 M HN 0.067 nan 8.290 nan 0.000 0.432 17 E N -0.297 119.934 120.200 0.052 0.000 2.058 17 E HA -0.214 4.137 4.350 0.001 0.000 0.194 17 E C 1.774 178.376 176.600 0.004 0.000 0.997 17 E CA 1.544 57.970 56.400 0.044 0.000 0.801 17 E CB -0.144 29.597 29.700 0.068 0.000 0.746 17 E HN 0.597 nan 8.360 nan 0.000 0.450 18 A N 0.720 123.534 122.820 -0.009 0.000 2.015 18 A HA -0.141 4.180 4.320 0.001 0.000 0.219 18 A C 2.036 179.588 177.584 -0.054 0.000 1.163 18 A CA 0.929 52.946 52.037 -0.033 0.000 0.646 18 A CB -0.366 18.614 19.000 -0.034 0.000 0.806 18 A HN 0.328 nan 8.150 nan 0.000 0.448 19 L N 0.562 121.761 121.223 -0.040 0.000 2.072 19 L HA -0.022 4.319 4.340 0.001 0.000 0.205 19 L C 2.223 178.996 176.870 -0.163 0.000 1.079 19 L CA 2.010 56.804 54.840 -0.076 0.000 0.752 19 L CB -0.472 41.586 42.059 -0.000 0.000 0.906 19 L HN 0.572 nan 8.230 nan 0.000 0.436 20 I N -3.397 117.126 120.570 -0.078 0.000 2.500 20 I HA -0.122 4.049 4.170 0.001 0.000 0.252 20 I C 2.358 178.392 176.117 -0.137 0.000 1.142 20 I CA 0.831 62.072 61.300 -0.098 0.000 1.451 20 I CB -0.535 37.515 38.000 0.083 0.000 1.093 20 I HN 0.153 nan 8.210 nan 0.000 0.430 21 R N 1.025 121.465 120.500 -0.099 0.000 2.075 21 R HA -0.069 4.272 4.340 0.001 0.000 0.232 21 R C 2.569 178.793 176.300 -0.128 0.000 1.126 21 R CA 1.270 57.313 56.100 -0.095 0.000 0.963 21 R CB -0.417 29.843 30.300 -0.066 0.000 0.858 21 R HN 0.412 nan 8.270 nan 0.000 0.435 22 R N 1.082 121.494 120.500 -0.148 0.000 2.081 22 R HA -0.104 4.237 4.340 0.001 0.000 0.235 22 R C 1.661 177.832 176.300 -0.215 0.000 1.131 22 R CA 1.317 57.323 56.100 -0.157 0.000 0.960 22 R CB 0.137 30.349 30.300 -0.146 0.000 0.856 22 R HN -0.008 nan 8.270 nan 0.000 0.436 23 K N 0.508 120.698 120.400 -0.349 0.000 2.228 23 K HA -0.142 4.179 4.320 0.001 0.000 0.202 23 K C 1.907 178.317 176.600 -0.316 0.000 1.051 23 K CA 0.833 56.842 56.287 -0.464 0.000 0.960 23 K CB -0.142 31.687 32.500 -1.119 0.000 0.743 23 K HN 0.381 nan 8.250 nan 0.000 0.458 24 Q N 0.894 120.546 119.800 -0.247 0.000 2.045 24 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 24 Q C 1.986 177.870 176.000 -0.193 0.000 0.991 24 Q CA 1.996 57.688 55.803 -0.185 0.000 0.851 24 Q CB -0.118 28.541 28.738 -0.131 0.000 0.911 24 Q HN 0.266 nan 8.270 nan 0.000 0.418 25 A N 0.986 123.714 122.820 -0.153 0.000 1.851 25 A HA -0.295 4.026 4.320 0.001 0.000 0.216 25 A C 1.956 179.477 177.584 -0.105 0.000 1.195 25 A CA 1.895 53.861 52.037 -0.117 0.000 0.622 25 A CB -0.987 17.960 19.000 -0.087 0.000 0.831 25 A HN 0.695 nan 8.150 nan 0.000 0.444 26 E N -0.360 119.777 120.200 -0.106 0.000 2.077 26 E HA -0.177 4.174 4.350 0.001 0.000 0.193 26 E C 1.896 178.474 176.600 -0.036 0.000 0.989 26 E CA 1.377 57.737 56.400 -0.066 0.000 0.800 26 E CB -0.248 29.406 29.700 -0.078 0.000 0.746 26 E HN 0.655 nan 8.360 nan 0.000 0.452 27 I N 1.231 121.759 120.570 -0.069 0.000 2.252 27 I HA -0.237 3.933 4.170 0.001 0.000 0.245 27 I C 2.661 178.740 176.117 -0.063 0.000 1.102 27 I CA 1.601 62.895 61.300 -0.009 0.000 1.385 27 I CB -0.468 37.512 38.000 -0.032 0.000 1.064 27 I HN 0.308 nan 8.210 nan 0.000 0.414 28 T N -1.229 113.161 114.554 -0.272 0.000 2.708 28 T HA -0.299 4.052 4.350 0.001 0.000 0.266 28 T C 1.767 176.464 174.700 -0.006 0.000 1.037 28 T CA 1.535 63.344 62.100 -0.485 0.000 1.146 28 T CB -0.569 67.845 68.868 -0.757 0.000 0.865 28 T HN 0.251 nan 8.240 nan 0.000 0.435 29 Q N 1.818 121.621 119.800 0.005 0.000 2.061 29 Q HA -0.003 4.338 4.340 0.001 0.000 0.204 29 Q C 2.520 178.595 176.000 0.125 0.000 0.984 29 Q CA 2.159 58.010 55.803 0.079 0.000 0.846 29 Q CB -1.058 27.702 28.738 0.037 0.000 0.902 29 Q HN 0.644 nan 8.270 nan 0.000 0.421 30 G N -0.051 108.821 108.800 0.119 0.000 2.408 30 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 30 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 30 G C 1.296 176.337 174.900 0.235 0.000 1.150 30 G CA 0.765 45.959 45.100 0.156 0.000 0.776 30 G HN 0.358 nan 8.290 nan 0.000 0.542 31 L N 0.002 121.406 121.223 0.301 0.000 2.093 31 L HA -0.006 4.334 4.340 0.001 0.000 0.208 31 L C 2.790 179.966 176.870 0.510 0.000 1.085 31 L CA 1.017 56.125 54.840 0.446 0.000 0.755 31 L CB -0.328 41.951 42.059 0.366 0.000 0.904 31 L HN 0.246 nan 8.230 nan 0.000 0.435 32 E N -0.131 120.316 120.200 0.412 0.000 2.153 32 E HA -0.195 4.155 4.350 0.001 0.000 0.194 32 E C 2.171 178.907 176.600 0.227 0.000 0.988 32 E CA 1.387 57.985 56.400 0.329 0.000 0.811 32 E CB -0.046 29.829 29.700 0.293 0.000 0.746 32 E HN 0.496 nan 8.360 nan 0.000 0.466 33 S N 0.780 116.597 115.700 0.196 0.000 2.595 33 S HA -0.086 4.385 4.470 0.001 0.000 0.235 33 S C 1.534 176.197 174.600 0.105 0.000 0.974 33 S CA 0.626 58.904 58.200 0.129 0.000 0.942 33 S CB -0.545 62.719 63.200 0.106 0.000 0.766 33 S HN 0.437 nan 8.310 nan 0.000 0.536 34 I N -3.097 117.552 120.570 0.131 0.000 3.813 34 I HA 0.571 4.742 4.170 0.001 0.000 0.323 34 I C -0.369 175.735 176.117 -0.022 0.000 1.536 34 I CA -0.600 60.726 61.300 0.043 0.000 1.083 34 I CB 0.390 38.406 38.000 0.027 0.000 1.265 34 I HN -0.054 nan 8.210 nan 0.000 0.507 35 D N 0.990 121.424 120.400 0.057 0.000 2.758 35 D HA 0.437 5.078 4.640 0.001 0.000 0.279 35 D C 0.316 176.645 176.300 0.049 0.000 1.111 35 D CA 0.292 54.304 54.000 0.021 0.000 1.109 35 D CB 2.504 43.378 40.800 0.123 0.000 1.428 35 D HN 0.126 nan 8.370 nan 0.000 0.586 36 T N -2.120 112.459 114.554 0.041 0.000 3.091 36 T HA 0.402 4.753 4.350 0.001 0.000 0.277 36 T C 0.154 174.888 174.700 0.056 0.000 0.996 36 T CA -0.252 61.874 62.100 0.043 0.000 0.897 36 T CB 0.131 69.013 68.868 0.023 0.000 1.109 36 T HN 0.074 nan 8.240 nan 0.000 0.534 37 V N 1.499 121.455 119.914 0.069 0.000 2.914 37 V HA 0.617 4.738 4.120 0.001 0.000 0.314 37 V C -1.135 175.017 176.094 0.096 0.000 1.084 37 V CA -1.012 61.331 62.300 0.072 0.000 0.963 37 V CB 2.418 34.264 31.823 0.038 0.000 1.025 37 V HN 0.155 nan 8.190 nan 0.000 0.432 38 K N 2.305 122.783 120.400 0.130 0.000 2.118 38 K HA 0.545 4.866 4.320 0.001 0.000 0.254 38 K C -0.752 175.974 176.600 0.210 0.000 0.961 38 K CA -0.559 55.838 56.287 0.183 0.000 0.876 38 K CB 1.131 33.727 32.500 0.161 0.000 1.077 38 K HN 0.389 nan 8.250 nan 0.000 0.440 39 F N 1.689 121.748 119.950 0.183 0.000 2.572 39 F HA 0.005 4.532 4.527 0.001 0.000 0.370 39 F C 1.007 176.941 175.800 0.225 0.000 1.103 39 F CA 0.550 58.666 58.000 0.193 0.000 1.286 39 F CB 0.223 39.289 39.000 0.110 0.000 1.105 39 F HN 0.326 nan 8.300 nan 0.000 0.583 40 H N 1.392 120.580 119.070 0.197 0.000 2.458 40 H HA 0.571 5.128 4.556 0.001 0.000 0.330 40 H C -0.271 175.149 175.328 0.153 0.000 1.111 40 H CA -0.882 55.247 56.048 0.136 0.000 1.245 40 H CB 1.248 31.059 29.762 0.083 0.000 1.456 40 H HN 0.657 nan 8.280 nan 0.000 0.488 41 A N 2.956 125.886 122.820 0.184 0.000 2.320 41 A HA 0.459 4.780 4.320 0.001 0.000 0.287 41 A C -0.593 177.076 177.584 0.141 0.000 1.181 41 A CA -0.559 51.564 52.037 0.143 0.000 0.831 41 A CB -0.263 18.787 19.000 0.084 0.000 1.102 41 A HN 0.855 nan 8.150 nan 0.000 0.513 42 D N 0.686 121.181 120.400 0.158 0.000 2.879 42 D HA 0.581 5.222 4.640 0.001 0.000 0.236 42 D C -0.616 175.814 176.300 0.216 0.000 1.171 42 D CA -0.311 53.785 54.000 0.160 0.000 0.868 42 D CB 1.387 42.275 40.800 0.147 0.000 1.598 42 D HN 0.179 nan 8.370 nan 0.000 0.497 43 T N 2.116 116.767 114.554 0.162 0.000 2.888 43 T HA 0.666 5.017 4.350 0.001 0.000 0.284 43 T C -0.937 173.853 174.700 0.149 0.000 1.017 43 T CA -0.765 61.385 62.100 0.084 0.000 1.022 43 T CB 0.673 69.533 68.868 -0.014 0.000 1.013 43 T HN 0.547 nan 8.240 nan 0.000 0.465 44 W N 1.052 122.351 121.300 -0.001 0.000 3.075 44 W HA 0.677 5.337 4.660 0.001 0.000 0.334 44 W C -1.114 175.392 176.519 -0.020 0.000 1.243 44 W CA -1.168 56.172 57.345 -0.008 0.000 1.170 44 W CB 0.572 30.027 29.460 -0.007 0.000 1.452 44 W HN 0.735 nan 8.180 nan 0.000 0.572 45 T N -1.658 112.963 114.554 0.112 0.000 2.916 45 T HA 0.434 4.785 4.350 0.001 0.000 0.292 45 T C 0.542 175.376 174.700 0.224 0.000 1.055 45 T CA -0.838 61.229 62.100 -0.055 0.000 1.009 45 T CB 3.032 71.868 68.868 -0.053 0.000 1.118 45 T HN 0.533 nan 8.240 nan 0.000 0.497 46 R N 0.464 121.025 120.500 0.101 0.000 2.148 46 R HA 0.329 4.670 4.340 0.001 0.000 0.227 46 R C 0.907 177.268 176.300 0.101 0.000 1.103 46 R CA 1.044 57.251 56.100 0.179 0.000 0.983 46 R CB -0.332 30.006 30.300 0.064 0.000 0.874 46 R HN 1.119 nan 8.270 nan 0.000 0.451 47 G N 1.022 109.857 108.800 0.060 0.000 3.306 47 G HA2 -0.145 3.816 3.960 0.001 0.000 0.672 47 G HA3 -0.145 3.816 3.960 0.001 0.000 0.672 47 G C -0.941 173.977 174.900 0.029 0.000 1.212 47 G CA -0.950 44.176 45.100 0.043 0.000 1.150 47 G HN 0.117 nan 8.290 nan 0.000 0.509 48 N N 0.567 119.284 118.700 0.028 0.000 2.288 48 N HA 0.222 4.963 4.740 0.001 0.000 0.237 48 N C 0.856 176.395 175.510 0.047 0.000 1.311 48 N CA 0.861 53.928 53.050 0.028 0.000 0.909 48 N CB 0.254 38.757 38.487 0.026 0.000 1.167 48 N HN 0.647 nan 8.380 nan 0.000 0.476 49 D N -0.910 119.537 120.400 0.078 0.000 2.931 49 D HA -0.163 4.478 4.640 0.001 0.000 0.228 49 D C 0.887 177.313 176.300 0.209 0.000 1.180 49 D CA 1.185 55.289 54.000 0.173 0.000 0.784 49 D CB -1.129 39.746 40.800 0.126 0.000 1.093 49 D HN 0.732 nan 8.370 nan 0.000 0.421 50 G N -1.214 107.577 108.800 -0.015 0.000 2.939 50 G HA2 0.451 4.412 3.960 0.001 0.000 0.210 50 G HA3 0.451 4.412 3.960 0.001 0.000 0.210 50 G C 1.026 175.419 174.900 -0.845 0.000 1.160 50 G CA 0.660 45.616 45.100 -0.241 0.000 0.770 50 G HN 0.838 nan 8.290 nan 0.000 0.543 51 G N -1.303 106.971 108.800 -0.877 0.000 2.632 51 G HA2 0.419 4.380 3.960 0.001 0.000 0.224 51 G HA3 0.419 4.380 3.960 0.001 0.000 0.224 51 G C 0.276 174.856 174.900 -0.533 0.000 1.341 51 G CA -0.112 44.465 45.100 -0.873 0.000 0.880 51 G HN 1.734 nan 8.290 nan 0.000 0.566 52 G N -2.626 105.782 108.800 -0.653 0.000 2.364 52 G HA2 0.883 4.844 3.960 0.001 0.000 0.286 52 G HA3 0.883 4.844 3.960 0.001 0.000 0.286 52 G C -0.042 174.090 174.900 -1.280 0.000 1.241 52 G CA 1.003 45.350 45.100 -1.255 0.000 0.887 52 G HN 2.559 nan 8.290 nan 0.000 0.484 53 G N -1.920 105.733 108.800 -1.911 0.000 2.645 53 G HA2 0.626 4.587 3.960 0.001 0.000 0.292 53 G HA3 0.626 4.587 3.960 0.001 0.000 0.292 53 G C -1.499 173.077 174.900 -0.540 0.000 1.415 53 G CA 0.012 44.643 45.100 -0.783 0.000 0.785 53 G HN 0.866 nan 8.290 nan 0.000 0.483 54 T N 1.109 115.604 114.554 -0.097 0.000 2.770 54 T HA 0.600 4.950 4.350 0.001 0.000 0.283 54 T C -0.145 174.659 174.700 0.172 0.000 0.988 54 T CA -0.139 61.983 62.100 0.038 0.000 0.957 54 T CB 1.232 70.095 68.868 -0.008 0.000 0.930 54 T HN 0.401 nan 8.240 nan 0.000 0.443 55 S N 4.376 120.231 115.700 0.259 0.000 2.480 55 S HA 0.519 4.989 4.470 0.001 0.000 0.286 55 S C -0.178 174.529 174.600 0.178 0.000 1.180 55 S CA -0.840 57.491 58.200 0.218 0.000 1.075 55 S CB 0.488 63.821 63.200 0.221 0.000 0.996 55 S HN 0.496 nan 8.310 nan 0.000 0.487 56 M N 3.546 123.246 119.600 0.168 0.000 2.268 56 M HA 0.526 5.007 4.480 0.001 0.000 0.344 56 M C -0.848 175.701 176.300 0.415 0.000 1.106 56 M CA -0.612 54.835 55.300 0.244 0.000 1.010 56 M CB 1.180 33.825 32.600 0.075 0.000 1.649 56 M HN 0.276 nan 8.290 nan 0.000 0.443 57 V N 4.686 124.869 119.914 0.448 0.000 2.709 57 V HA 0.571 4.692 4.120 0.001 0.000 0.308 57 V C -0.777 175.317 176.094 0.000 0.000 1.062 57 V CA -0.772 61.686 62.300 0.264 0.000 0.901 57 V CB 3.030 34.928 31.823 0.126 0.000 1.003 57 V HN 0.840 nan 8.190 nan 0.000 0.425 58 I N 3.657 124.018 120.570 -0.348 0.000 2.441 58 I HA 0.591 4.762 4.170 0.001 0.000 0.295 58 I C -0.686 175.297 176.117 -0.223 0.000 0.994 58 I CA -0.150 60.842 61.300 -0.514 0.000 1.144 58 I CB 1.701 39.086 38.000 -1.025 0.000 1.314 58 I HN 0.682 nan 8.210 nan 0.000 0.445 59 Q N 4.732 124.430 119.800 -0.170 0.000 2.345 59 Q HA 0.233 4.574 4.340 0.001 0.000 0.275 59 Q C -0.867 175.095 176.000 -0.062 0.000 1.063 59 Q CA -0.740 55.003 55.803 -0.100 0.000 0.819 59 Q CB 2.087 30.751 28.738 -0.124 0.000 1.356 59 Q HN 0.727 nan 8.270 nan 0.000 0.418 60 D N 0.554 120.940 120.400 -0.023 0.000 2.751 60 D HA -0.153 4.487 4.640 0.001 0.000 0.233 60 D C -0.009 176.293 176.300 0.004 0.000 1.149 60 D CA 1.319 55.318 54.000 -0.003 0.000 0.682 60 D CB -0.567 40.225 40.800 -0.012 0.000 1.068 60 D HN 0.734 nan 8.370 nan 0.000 0.429 61 G N -1.450 107.361 108.800 0.019 0.000 2.653 61 G HA2 0.352 4.312 3.960 0.001 0.000 0.265 61 G HA3 0.352 4.312 3.960 0.001 0.000 0.265 61 G C 1.336 176.237 174.900 0.003 0.000 1.237 61 G CA 0.279 45.392 45.100 0.022 0.000 0.946 61 G HN 0.332 nan 8.290 nan 0.000 0.522 62 T N -3.416 111.126 114.554 -0.022 0.000 3.035 62 T HA 0.012 4.363 4.350 0.001 0.000 0.259 62 T C 1.994 176.637 174.700 -0.094 0.000 1.078 62 T CA 1.639 63.716 62.100 -0.037 0.000 1.132 62 T CB -0.009 68.839 68.868 -0.032 0.000 0.900 62 T HN 0.336 nan 8.240 nan 0.000 0.480 63 T N 0.643 115.078 114.554 -0.200 0.000 2.988 63 T HA 0.347 4.698 4.350 0.001 0.000 0.240 63 T C -0.025 174.413 174.700 -0.437 0.000 1.014 63 T CA 0.102 61.943 62.100 -0.433 0.000 1.155 63 T CB -0.133 68.257 68.868 -0.797 0.000 0.872 63 T HN 0.373 nan 8.240 nan 0.000 0.440 64 F N 2.088 122.056 119.950 0.031 0.000 2.361 64 F HA 0.387 4.915 4.527 0.001 0.000 0.364 64 F C 1.406 177.214 175.800 0.012 0.000 1.117 64 F CA -0.910 57.114 58.000 0.040 0.000 1.071 64 F CB 1.340 40.366 39.000 0.043 0.000 1.188 64 F HN 0.080 nan 8.300 nan 0.000 0.464 65 E N 3.049 123.362 120.200 0.188 0.000 2.110 65 E HA -0.116 4.234 4.350 0.001 0.000 0.193 65 E C 0.180 176.825 176.600 0.076 0.000 0.988 65 E CA 1.133 57.595 56.400 0.104 0.000 0.804 65 E CB 0.387 30.135 29.700 0.081 0.000 0.745 65 E HN 0.563 nan 8.360 nan 0.000 0.458 66 K N -1.467 119.009 120.400 0.127 0.000 2.572 66 K HA 0.501 4.822 4.320 0.001 0.000 0.263 66 K C -1.661 175.018 176.600 0.131 0.000 0.932 66 K CA -0.190 56.149 56.287 0.087 0.000 0.838 66 K CB 2.067 34.600 32.500 0.056 0.000 1.366 66 K HN 0.115 nan 8.250 nan 0.000 0.425 67 G N 0.820 109.660 108.800 0.067 0.000 2.752 67 G HA2 0.582 4.543 3.960 0.001 0.000 0.298 67 G HA3 0.582 4.543 3.960 0.001 0.000 0.298 67 G C -1.376 173.631 174.900 0.177 0.000 1.434 67 G CA -0.463 44.681 45.100 0.074 0.000 1.004 67 G HN 0.666 nan 8.290 nan 0.000 0.560 68 G N -0.851 108.066 108.800 0.195 0.000 2.591 68 G HA2 0.677 4.637 3.960 0.001 0.000 0.306 68 G HA3 0.677 4.637 3.960 0.001 0.000 0.306 68 G C -1.319 173.674 174.900 0.154 0.000 1.334 68 G CA -0.706 44.526 45.100 0.220 0.000 0.981 68 G HN 1.182 nan 8.290 nan 0.000 0.491 69 V N 2.447 122.428 119.914 0.112 0.000 2.385 69 V HA 0.347 4.468 4.120 0.001 0.000 0.277 69 V C -0.971 175.138 176.094 0.026 0.000 1.012 69 V CA -1.227 61.064 62.300 -0.014 0.000 0.832 69 V CB 1.041 32.749 31.823 -0.191 0.000 1.028 69 V HN 0.621 nan 8.190 nan 0.000 0.436 70 N N 2.820 121.557 118.700 0.063 0.000 2.400 70 N HA 0.647 5.388 4.740 0.001 0.000 0.288 70 N C -0.614 174.954 175.510 0.096 0.000 1.024 70 N CA -0.265 52.850 53.050 0.109 0.000 0.894 70 N CB 2.408 40.978 38.487 0.138 0.000 1.173 70 N HN 0.372 nan 8.380 nan 0.000 0.487 71 V N 0.792 120.762 119.914 0.094 0.000 2.581 71 V HA 0.627 4.748 4.120 0.001 0.000 0.303 71 V C -0.150 175.985 176.094 0.068 0.000 1.041 71 V CA -0.496 61.839 62.300 0.059 0.000 0.907 71 V CB 1.769 33.597 31.823 0.010 0.000 0.994 71 V HN 0.671 nan 8.190 nan 0.000 0.442 72 S N 3.354 119.072 115.700 0.029 0.000 2.668 72 S HA 0.686 5.157 4.470 0.001 0.000 0.277 72 S C -1.371 173.158 174.600 -0.118 0.000 1.170 72 S CA -0.416 57.797 58.200 0.022 0.000 0.994 72 S CB 1.442 64.730 63.200 0.148 0.000 1.051 72 S HN 0.462 nan 8.310 nan 0.000 0.484 73 V N 5.421 125.206 119.914 -0.215 0.000 2.409 73 V HA 0.662 4.783 4.120 0.001 0.000 0.290 73 V C -0.642 175.214 176.094 -0.397 0.000 1.017 73 V CA -0.547 61.581 62.300 -0.287 0.000 0.841 73 V CB 1.424 33.173 31.823 -0.123 0.000 1.003 73 V HN 0.665 nan 8.190 nan 0.000 0.426 74 V N 6.198 125.798 119.914 -0.522 0.000 2.760 74 V HA 0.752 4.873 4.120 0.001 0.000 0.309 74 V C -1.452 174.262 176.094 -0.633 0.000 1.077 74 V CA -0.625 61.344 62.300 -0.551 0.000 0.910 74 V CB 2.345 34.066 31.823 -0.170 0.000 1.008 74 V HN 0.889 nan 8.190 nan 0.000 0.424 75 Y N 2.053 122.133 120.300 -0.366 0.000 2.519 75 Y HA 0.969 5.520 4.550 0.001 0.000 0.336 75 Y C 0.030 175.740 175.900 -0.316 0.000 1.089 75 Y CA -0.332 57.486 58.100 -0.471 0.000 1.025 75 Y CB 1.481 39.889 38.460 -0.085 0.000 1.318 75 Y HN 1.076 nan 8.280 nan 0.000 0.452 76 G N 1.350 110.057 108.800 -0.155 0.000 2.384 76 G HA2 0.090 4.051 3.960 0.001 0.000 0.150 76 G HA3 0.090 4.051 3.960 0.001 0.000 0.150 76 G C -1.683 173.378 174.900 0.268 0.000 1.269 76 G CA -0.884 44.276 45.100 0.100 0.000 1.094 76 G HN 0.804 nan 8.290 nan 0.000 0.467 77 Q N 0.418 120.376 119.800 0.264 0.000 2.289 77 Q HA 0.439 4.780 4.340 0.001 0.000 0.273 77 Q C -0.428 175.812 176.000 0.400 0.000 1.029 77 Q CA -0.182 55.788 55.803 0.279 0.000 0.896 77 Q CB 1.777 30.618 28.738 0.172 0.000 1.182 77 Q HN 0.514 nan 8.270 nan 0.000 0.385 78 L N 2.476 123.929 121.223 0.383 0.000 2.261 78 L HA 0.183 4.524 4.340 0.001 0.000 0.289 78 L C -0.177 176.772 176.870 0.132 0.000 1.059 78 L CA 0.255 55.255 54.840 0.268 0.000 0.816 78 L CB 1.357 43.584 42.059 0.281 0.000 1.191 78 L HN 0.647 nan 8.230 nan 0.000 0.431 79 S N 6.480 122.215 115.700 0.057 0.000 2.531 79 S HA 0.289 4.760 4.470 0.001 0.000 0.279 79 S C -1.443 173.172 174.600 0.026 0.000 1.305 79 S CA -0.956 57.261 58.200 0.028 0.000 1.058 79 S CB 0.805 63.993 63.200 -0.020 0.000 0.899 79 S HN 0.632 nan 8.310 nan 0.000 0.493 80 P HA -0.141 nan 4.420 nan 0.000 0.216 80 P C 1.326 178.631 177.300 0.008 0.000 1.154 80 P CA 1.729 64.847 63.100 0.030 0.000 0.865 80 P CB -0.065 31.652 31.700 0.029 0.000 0.789 81 A N -0.301 122.515 122.820 -0.008 0.000 1.940 81 A HA -0.111 4.210 4.320 0.001 0.000 0.219 81 A C 2.233 179.798 177.584 -0.033 0.000 1.176 81 A CA 2.196 54.218 52.037 -0.025 0.000 0.631 81 A CB -1.396 17.583 19.000 -0.036 0.000 0.814 81 A HN 0.254 nan 8.150 nan 0.000 0.446 82 A N -1.193 121.609 122.820 -0.031 0.000 2.220 82 A HA 0.365 4.686 4.320 0.001 0.000 0.211 82 A C 1.929 179.569 177.584 0.094 0.000 1.176 82 A CA 0.756 52.792 52.037 -0.001 0.000 0.834 82 A CB -0.357 18.555 19.000 -0.147 0.000 0.868 82 A HN 0.263 nan 8.150 nan 0.000 0.488 83 V N 1.379 121.315 119.914 0.036 0.000 2.317 83 V HA -0.321 3.800 4.120 0.001 0.000 0.251 83 V C 2.989 178.996 176.094 -0.145 0.000 1.065 83 V CA 2.627 64.933 62.300 0.009 0.000 1.049 83 V CB -0.976 30.865 31.823 0.030 0.000 0.651 83 V HN 0.810 nan 8.190 nan 0.000 0.450 84 S N 0.513 116.036 115.700 -0.294 0.000 2.447 84 S HA 0.028 4.499 4.470 0.001 0.000 0.233 84 S C 1.745 176.047 174.600 -0.498 0.000 1.006 84 S CA 1.017 58.728 58.200 -0.816 0.000 0.957 84 S CB -0.237 62.591 63.200 -0.620 0.000 0.773 84 S HN 0.613 nan 8.310 nan 0.000 0.507 85 A N 0.603 123.313 122.820 -0.182 0.000 2.308 85 A HA 0.515 4.836 4.320 0.001 0.000 0.217 85 A C 1.935 179.475 177.584 -0.073 0.000 1.216 85 A CA -0.183 51.826 52.037 -0.047 0.000 0.864 85 A CB -0.494 18.545 19.000 0.065 0.000 0.902 85 A HN 0.490 nan 8.150 nan 0.000 0.499 86 M N 0.006 119.488 119.600 -0.197 0.000 2.117 86 M HA -0.067 4.414 4.480 0.001 0.000 0.262 86 M C 0.579 176.532 176.300 -0.579 0.000 1.065 86 M CA 1.499 56.435 55.300 -0.606 0.000 1.114 86 M CB -0.092 32.250 32.600 -0.431 0.000 1.361 86 M HN 0.499 nan 8.290 nan 0.000 0.408 87 K N -3.332 116.839 120.400 -0.382 0.000 2.533 87 K HA 0.661 4.982 4.320 0.001 0.000 0.284 87 K C 0.227 176.737 176.600 -0.151 0.000 1.025 87 K CA -0.328 55.729 56.287 -0.384 0.000 0.900 87 K CB 0.865 32.849 32.500 -0.860 0.000 1.519 87 K HN -0.187 nan 8.250 nan 0.000 0.432 88 A N 0.039 122.820 122.820 -0.065 0.000 1.872 88 A HA -0.076 4.245 4.320 0.001 0.000 0.214 88 A C 0.473 178.109 177.584 0.085 0.000 1.187 88 A CA 1.971 54.074 52.037 0.109 0.000 0.614 88 A CB -0.544 18.622 19.000 0.276 0.000 0.826 88 A HN 0.708 nan 8.150 nan 0.000 0.442 89 D N 0.478 120.849 120.400 -0.048 0.000 2.479 89 D HA 0.124 4.765 4.640 0.001 0.000 0.247 89 D C -0.590 175.615 176.300 -0.159 0.000 1.119 89 D CA -0.643 53.293 54.000 -0.108 0.000 0.922 89 D CB -0.232 40.486 40.800 -0.137 0.000 1.014 89 D HN 0.526 nan 8.370 nan 0.000 0.510 90 H N 2.367 121.328 119.070 -0.182 0.000 3.224 90 H HA 0.344 4.900 4.556 0.001 0.000 0.265 90 H C 0.110 175.372 175.328 -0.111 0.000 1.461 90 H CA -0.229 55.719 56.048 -0.166 0.000 1.509 90 H CB 0.767 30.459 29.762 -0.117 0.000 1.686 90 H HN 0.270 nan 8.280 nan 0.000 0.514 91 K N 2.296 122.606 120.400 -0.149 0.000 1.602 91 K HA -0.081 4.240 4.320 0.001 0.000 0.104 91 K C 0.781 177.314 176.600 -0.112 0.000 2.223 91 K CA 0.126 56.323 56.287 -0.150 0.000 1.027 91 K CB -0.148 32.230 32.500 -0.204 0.000 2.408 91 K HN 0.338 nan 8.250 nan 0.000 0.369 92 N N 1.392 120.012 118.700 -0.133 0.000 2.430 92 N HA -0.066 4.674 4.740 0.001 0.000 0.186 92 N C 1.364 176.835 175.510 -0.065 0.000 1.032 92 N CA 1.035 54.017 53.050 -0.113 0.000 0.893 92 N CB 0.033 38.423 38.487 -0.162 0.000 0.957 92 N HN 0.221 nan 8.380 nan 0.000 0.442 93 L N -1.131 120.065 121.223 -0.045 0.000 2.665 93 L HA 0.406 4.747 4.340 0.001 0.000 0.201 93 L C 0.538 177.419 176.870 0.019 0.000 1.805 93 L CA -0.978 53.868 54.840 0.009 0.000 3.015 93 L CB 0.048 42.128 42.059 0.034 0.000 2.866 93 L HN -0.072 nan 8.230 nan 0.000 0.765 94 R N -0.178 120.347 120.500 0.040 0.000 0.930 94 R HA -0.084 4.257 4.340 0.001 0.000 0.432 94 R C -2.281 174.046 176.300 0.044 0.000 1.364 94 R CA -0.053 56.069 56.100 0.037 0.000 1.105 94 R CB -0.525 29.781 30.300 0.009 0.000 3.282 94 R HN 0.363 nan 8.270 nan 0.000 0.518 95 L N 4.038 125.290 121.223 0.047 0.000 2.465 95 L HA 0.530 4.870 4.340 0.001 0.000 0.257 95 L C -2.064 174.828 176.870 0.037 0.000 0.988 95 L CA -1.480 53.387 54.840 0.045 0.000 0.827 95 L CB 1.643 43.736 42.059 0.058 0.000 1.397 95 L HN 0.486 nan 8.230 nan 0.000 0.410 96 P HA 0.164 nan 4.420 nan 0.000 0.214 96 P C -0.550 176.768 177.300 0.029 0.000 1.807 96 P CA -0.289 62.827 63.100 0.026 0.000 0.921 96 P CB -0.028 31.684 31.700 0.020 0.000 1.835 97 E N 1.484 121.706 120.200 0.036 0.000 1.985 97 E HA 0.002 4.352 4.350 0.001 0.000 0.268 97 E C -0.274 176.344 176.600 0.031 0.000 1.219 97 E CA -0.138 56.284 56.400 0.037 0.000 0.942 97 E CB -0.326 29.401 29.700 0.046 0.000 1.045 97 E HN 0.384 nan 8.360 nan 0.000 0.413 98 D N 4.246 124.662 120.400 0.026 0.000 2.422 98 D HA 0.028 4.669 4.640 0.001 0.000 0.263 98 D C -2.231 174.081 176.300 0.020 0.000 1.334 98 D CA -1.289 52.724 54.000 0.021 0.000 1.105 98 D CB 0.007 40.818 40.800 0.018 0.000 1.107 98 D HN 0.095 nan 8.370 nan 0.000 0.522 99 P HA -0.094 nan 4.420 nan 0.000 0.256 99 P C 0.436 177.745 177.300 0.014 0.000 1.173 99 P CA 0.018 63.128 63.100 0.018 0.000 0.768 99 P CB 0.649 32.359 31.700 0.017 0.000 0.758 100 K N 1.103 121.512 120.400 0.014 0.000 2.218 100 K HA -0.120 4.201 4.320 0.001 0.000 0.205 100 K C 1.323 177.929 176.600 0.010 0.000 1.046 100 K CA 1.540 57.834 56.287 0.012 0.000 0.933 100 K CB -0.191 32.316 32.500 0.012 0.000 0.728 100 K HN 0.497 nan 8.250 nan 0.000 0.454 101 T N -1.067 113.492 114.554 0.009 0.000 3.535 101 T HA 0.106 4.457 4.350 0.001 0.000 0.223 101 T C 0.982 175.686 174.700 0.006 0.000 0.933 101 T CA 0.679 62.783 62.100 0.007 0.000 1.445 101 T CB 0.323 69.194 68.868 0.005 0.000 1.286 101 T HN 0.281 nan 8.240 nan 0.000 0.436 102 G N 1.207 110.010 108.800 0.006 0.000 4.184 102 G HA2 0.604 4.564 3.960 0.001 0.000 0.282 102 G HA3 0.604 4.564 3.960 0.001 0.000 0.282 102 G C -1.123 173.780 174.900 0.006 0.000 1.223 102 G CA -0.235 44.869 45.100 0.005 0.000 0.773 102 G HN 0.321 nan 8.290 nan 0.000 0.519 103 L N 1.412 122.640 121.223 0.008 0.000 2.422 103 L HA 0.679 5.019 4.340 0.001 0.000 0.264 103 L C -2.548 174.329 176.870 0.012 0.000 0.984 103 L CA -2.121 52.725 54.840 0.010 0.000 0.819 103 L CB 4.168 46.233 42.059 0.011 0.000 1.330 103 L HN 0.178 nan 8.230 nan 0.000 0.410 104 P HA 0.631 nan 4.420 nan 0.000 0.298 104 P C -0.340 176.972 177.300 0.019 0.000 1.334 104 P CA -0.518 62.590 63.100 0.015 0.000 0.942 104 P CB 3.119 34.826 31.700 0.011 0.000 1.162 105 V N -0.662 119.265 119.914 0.023 0.000 0.367 105 V HA -0.102 4.018 4.120 0.001 0.000 0.092 105 V C 0.140 176.257 176.094 0.038 0.000 2.791 105 V CA 1.438 63.755 62.300 0.028 0.000 3.840 105 V CB -1.614 30.226 31.823 0.028 0.000 1.088 105 V HN 0.721 nan 8.190 nan 0.000 1.147 106 T N -0.353 114.226 114.554 0.042 0.000 2.900 106 T HA 0.738 5.089 4.350 0.001 0.000 0.295 106 T C -0.319 174.413 174.700 0.053 0.000 1.044 106 T CA 0.441 62.572 62.100 0.052 0.000 0.995 106 T CB 2.890 71.790 68.868 0.053 0.000 1.072 106 T HN 0.556 nan 8.240 nan 0.000 0.473 107 D N 0.884 121.323 120.400 0.065 0.000 2.295 107 D HA 0.309 4.950 4.640 0.001 0.000 0.088 107 D C 0.238 176.589 176.300 0.086 0.000 1.406 107 D CA -0.163 53.877 54.000 0.066 0.000 1.347 107 D CB -0.097 40.737 40.800 0.057 0.000 2.470 107 D HN 0.771 nan 8.370 nan 0.000 0.195 108 G N 1.121 109.977 108.800 0.094 0.000 3.678 108 G HA2 0.560 4.521 3.960 0.001 0.000 0.344 108 G HA3 0.560 4.521 3.960 0.001 0.000 0.344 108 G C -1.121 173.859 174.900 0.133 0.000 1.450 108 G CA -0.167 44.996 45.100 0.104 0.000 1.078 108 G HN 0.214 nan 8.290 nan 0.000 0.474 109 V N 1.021 121.039 119.914 0.174 0.000 2.864 109 V HA 0.548 4.668 4.120 0.001 0.000 0.314 109 V C -0.314 175.961 176.094 0.301 0.000 1.073 109 V CA -1.039 61.401 62.300 0.232 0.000 0.956 109 V CB 2.515 34.483 31.823 0.242 0.000 1.023 109 V HN 0.505 nan 8.190 nan 0.000 0.435 110 K N 2.964 123.580 120.400 0.361 0.000 2.221 110 K HA 0.709 5.030 4.320 0.001 0.000 0.258 110 K C -1.155 175.860 176.600 0.692 0.000 0.944 110 K CA -0.313 56.223 56.287 0.415 0.000 0.823 110 K CB 1.935 34.560 32.500 0.208 0.000 1.113 110 K HN 0.594 nan 8.250 nan 0.000 0.431 111 F N 1.984 122.262 119.950 0.546 0.000 2.599 111 F HA 0.731 5.259 4.527 0.001 0.000 0.311 111 F C -1.829 174.370 175.800 0.665 0.000 1.076 111 F CA -1.316 57.030 58.000 0.577 0.000 0.937 111 F CB 1.294 40.569 39.000 0.458 0.000 1.282 111 F HN 0.452 nan 8.300 nan 0.000 0.460 112 F N 3.021 123.057 119.950 0.145 0.000 2.581 112 F HA 0.865 5.393 4.527 0.001 0.000 0.311 112 F C -1.743 173.973 175.800 -0.140 0.000 1.113 112 F CA -0.897 57.018 58.000 -0.141 0.000 0.935 112 F CB 1.706 40.828 39.000 0.202 0.000 1.232 112 F HN 0.950 nan 8.300 nan 0.000 0.445 113 A N 3.969 126.335 122.820 -0.757 0.000 2.393 113 A HA 0.735 5.056 4.320 0.001 0.000 0.306 113 A C -1.396 175.565 177.584 -1.039 0.000 1.050 113 A CA -0.331 51.064 52.037 -1.070 0.000 0.724 113 A CB 0.930 19.123 19.000 -1.346 0.000 1.248 113 A HN 1.604 nan 8.150 nan 0.000 0.424 114 C N 1.467 120.327 119.300 -0.734 0.000 2.442 114 C HA 0.939 5.399 4.460 0.001 0.000 0.335 114 C C 0.161 175.056 174.990 -0.159 0.000 1.134 114 C CA 0.410 59.186 59.018 -0.403 0.000 1.344 114 C CB 0.236 27.813 27.740 -0.273 0.000 1.956 114 C HN 1.726 nan 8.230 nan 0.000 0.438 115 G N 3.490 112.230 108.800 -0.100 0.000 2.692 115 G HA2 0.633 4.594 3.960 0.001 0.000 0.291 115 G HA3 0.633 4.594 3.960 0.001 0.000 0.291 115 G C -2.100 172.838 174.900 0.062 0.000 1.423 115 G CA -0.796 44.312 45.100 0.013 0.000 0.843 115 G HN 1.157 nan 8.290 nan 0.000 0.486 116 L N 0.799 122.097 121.223 0.126 0.000 2.307 116 L HA 0.797 5.137 4.340 0.001 0.000 0.282 116 L C -0.008 176.894 176.870 0.052 0.000 1.051 116 L CA -0.516 54.402 54.840 0.130 0.000 0.804 116 L CB 1.805 44.033 42.059 0.281 0.000 1.197 116 L HN 0.512 nan 8.230 nan 0.000 0.431 117 S N 6.050 121.776 115.700 0.043 0.000 2.557 117 S HA 0.693 5.163 4.470 0.001 0.000 0.291 117 S C -0.928 173.677 174.600 0.008 0.000 1.116 117 S CA -0.711 57.504 58.200 0.024 0.000 0.992 117 S CB 1.215 64.477 63.200 0.104 0.000 1.028 117 S HN 0.718 nan 8.310 nan 0.000 0.484 118 M N 5.313 124.882 119.600 -0.051 0.000 2.271 118 M HA 0.607 5.088 4.480 0.001 0.000 0.285 118 M C -2.235 174.049 176.300 -0.027 0.000 1.059 118 M CA -0.488 54.762 55.300 -0.083 0.000 0.940 118 M CB 1.588 34.040 32.600 -0.246 0.000 1.636 118 M HN 0.434 nan 8.290 nan 0.000 0.460 119 V N 5.865 125.788 119.914 0.015 0.000 2.623 119 V HA 0.602 4.723 4.120 0.001 0.000 0.304 119 V C -0.828 175.186 176.094 -0.134 0.000 1.054 119 V CA -0.746 61.531 62.300 -0.038 0.000 0.882 119 V CB 2.027 33.890 31.823 0.066 0.000 1.002 119 V HN 0.681 nan 8.190 nan 0.000 0.424 120 I N 4.075 124.486 120.570 -0.265 0.000 2.418 120 I HA 0.483 4.654 4.170 0.001 0.000 0.287 120 I C -0.559 175.392 176.117 -0.277 0.000 1.008 120 I CA -0.416 60.771 61.300 -0.190 0.000 1.104 120 I CB 1.689 39.620 38.000 -0.116 0.000 1.264 120 I HN 0.637 nan 8.210 nan 0.000 0.438 121 H N 6.075 125.187 119.070 0.070 0.000 2.638 121 H HA 0.363 4.919 4.556 0.001 0.000 0.317 121 H C -2.433 173.016 175.328 0.201 0.000 1.006 121 H CA -1.749 54.336 56.048 0.062 0.000 1.222 121 H CB 1.787 31.523 29.762 -0.044 0.000 1.419 121 H HN 0.212 nan 8.280 nan 0.000 0.489 122 P HA -0.049 nan 4.420 nan 0.000 0.272 122 P C 1.267 178.629 177.300 0.104 0.000 1.230 122 P CA -0.256 62.995 63.100 0.251 0.000 0.788 122 P CB 1.481 33.287 31.700 0.175 0.000 0.949 123 V N 0.068 120.004 119.914 0.037 0.000 2.270 123 V HA -0.129 3.991 4.120 0.001 0.000 0.245 123 V C 1.258 177.289 176.094 -0.105 0.000 1.043 123 V CA 1.543 63.838 62.300 -0.008 0.000 1.014 123 V CB -0.860 30.965 31.823 0.003 0.000 0.645 123 V HN 0.670 nan 8.190 nan 0.000 0.447 124 N N 0.750 119.390 118.700 -0.100 0.000 2.470 124 N HA 0.066 4.807 4.740 0.001 0.000 0.268 124 N C -1.893 173.515 175.510 -0.171 0.000 1.136 124 N CA -1.473 51.465 53.050 -0.187 0.000 0.961 124 N CB 1.812 40.307 38.487 0.013 0.000 1.067 124 N HN 0.047 nan 8.380 nan 0.000 0.468 125 P HA -0.110 nan 4.420 nan 0.000 0.221 125 P C 0.573 177.809 177.300 -0.107 0.000 1.145 125 P CA 1.278 64.256 63.100 -0.204 0.000 0.795 125 P CB 0.089 31.627 31.700 -0.269 0.000 0.775 126 H N -1.458 117.675 119.070 0.105 0.000 2.551 126 H HA 0.312 4.869 4.556 0.001 0.000 0.266 126 H C 0.700 176.130 175.328 0.170 0.000 0.977 126 H CA 0.282 56.461 56.048 0.218 0.000 1.163 126 H CB 0.116 29.954 29.762 0.127 0.000 1.381 126 H HN 0.062 nan 8.280 nan 0.000 0.581 127 A N 3.164 126.074 122.820 0.150 0.000 2.276 127 A HA 0.396 4.717 4.320 0.001 0.000 0.316 127 A C -2.304 175.353 177.584 0.122 0.000 1.229 127 A CA -1.534 50.562 52.037 0.098 0.000 0.851 127 A CB 1.047 20.063 19.000 0.026 0.000 1.165 127 A HN -0.043 nan 8.150 nan 0.000 0.513 128 P HA 0.248 nan 4.420 nan 0.000 0.281 128 P C -0.030 177.383 177.300 0.190 0.000 1.249 128 P CA -0.044 63.137 63.100 0.135 0.000 0.810 128 P CB 0.956 32.722 31.700 0.110 0.000 1.008 129 T N 1.397 115.968 114.554 0.029 0.000 2.900 129 T HA 0.325 4.675 4.350 0.001 0.000 0.307 129 T C 0.301 174.915 174.700 -0.143 0.000 1.065 129 T CA 0.742 62.769 62.100 -0.122 0.000 1.105 129 T CB 0.055 68.710 68.868 -0.355 0.000 0.979 129 T HN 0.523 nan 8.240 nan 0.000 0.544 130 T N 1.396 115.806 114.554 -0.241 0.000 2.843 130 T HA 0.464 4.815 4.350 0.001 0.000 0.302 130 T C -1.986 172.625 174.700 -0.149 0.000 1.232 130 T CA -0.761 61.190 62.100 -0.249 0.000 1.009 130 T CB 1.399 69.991 68.868 -0.461 0.000 1.254 130 T HN 0.732 nan 8.240 nan 0.000 0.504 131 H N 2.658 121.621 119.070 -0.178 0.000 2.996 131 H HA 0.715 5.272 4.556 0.001 0.000 0.368 131 H C -2.171 173.071 175.328 -0.144 0.000 1.185 131 H CA -0.626 55.334 56.048 -0.147 0.000 1.160 131 H CB 1.862 31.571 29.762 -0.088 0.000 1.820 131 H HN 0.697 nan 8.280 nan 0.000 0.547 132 L N 4.649 125.242 121.223 -1.049 0.000 2.513 132 L HA 0.442 4.783 4.340 0.001 0.000 0.261 132 L C -1.937 174.375 176.870 -0.931 0.000 0.945 132 L CA -0.562 53.760 54.840 -0.863 0.000 0.848 132 L CB 2.066 43.739 42.059 -0.645 0.000 1.334 132 L HN 0.725 nan 8.230 nan 0.000 0.407 133 N N 3.020 121.138 118.700 -0.969 0.000 2.371 133 N HA 0.443 5.183 4.740 0.001 0.000 0.280 133 N C -2.267 172.566 175.510 -1.129 0.000 1.084 133 N CA -0.257 52.372 53.050 -0.701 0.000 0.892 133 N CB 2.038 40.295 38.487 -0.383 0.000 1.653 133 N HN 0.593 nan 8.380 nan 0.000 0.480 134 Y N 1.582 121.718 120.300 -0.275 0.000 2.396 134 Y HA 0.462 5.013 4.550 0.001 0.000 0.332 134 Y C 0.122 176.006 175.900 -0.027 0.000 1.034 134 Y CA -0.887 57.087 58.100 -0.209 0.000 1.057 134 Y CB 1.745 40.025 38.460 -0.300 0.000 1.220 134 Y HN 0.474 nan 8.280 nan 0.000 0.440 135 R N 1.161 121.735 120.500 0.122 0.000 2.799 135 R HA 0.689 5.030 4.340 0.001 0.000 0.270 135 R C -2.342 173.985 176.300 0.045 0.000 1.010 135 R CA -1.228 54.906 56.100 0.057 0.000 0.916 135 R CB 2.457 32.748 30.300 -0.016 0.000 1.228 135 R HN 0.593 nan 8.270 nan 0.000 0.469 136 Y N 1.135 121.249 120.300 -0.310 0.000 2.373 136 Y HA 0.545 5.096 4.550 0.001 0.000 0.336 136 Y C -1.833 173.768 175.900 -0.498 0.000 0.979 136 Y CA -1.389 56.367 58.100 -0.575 0.000 1.080 136 Y CB 1.530 39.588 38.460 -0.670 0.000 1.190 136 Y HN 0.593 nan 8.280 nan 0.000 0.446 137 F N 3.531 122.683 119.950 -1.329 0.000 2.483 137 F HA 0.597 5.125 4.527 0.001 0.000 0.329 137 F C -0.181 174.777 175.800 -1.403 0.000 1.064 137 F CA -0.574 56.606 58.000 -1.367 0.000 0.986 137 F CB 1.930 39.599 39.000 -2.218 0.000 1.218 137 F HN 0.501 nan 8.300 nan 0.000 0.484 138 E N 0.175 120.077 120.200 -0.496 0.000 2.321 138 E HA 0.465 4.816 4.350 0.001 0.000 0.278 138 E C -1.576 174.923 176.600 -0.168 0.000 0.902 138 E CA -0.683 55.472 56.400 -0.409 0.000 0.758 138 E CB 1.838 31.250 29.700 -0.481 0.000 1.213 138 E HN 0.637 nan 8.360 nan 0.000 0.426 139 T N 0.048 114.492 114.554 -0.183 0.000 2.908 139 T HA 0.603 4.953 4.350 0.001 0.000 0.290 139 T C -0.828 173.767 174.700 -0.175 0.000 1.034 139 T CA -0.832 61.305 62.100 0.061 0.000 1.010 139 T CB 0.979 70.007 68.868 0.267 0.000 1.068 139 T HN 0.317 nan 8.240 nan 0.000 0.481 140 W N 1.265 122.684 121.300 0.199 0.000 2.819 140 W HA 0.388 5.049 4.660 0.001 0.000 0.337 140 W C -0.252 176.348 176.519 0.134 0.000 1.077 140 W CA -0.867 56.566 57.345 0.146 0.000 1.226 140 W CB 1.966 31.495 29.460 0.115 0.000 1.419 140 W HN 0.625 nan 8.180 nan 0.000 0.502 141 N N 1.610 120.510 118.700 0.333 0.000 2.453 141 N HA -0.062 4.679 4.740 0.001 0.000 0.253 141 N C 1.106 176.741 175.510 0.207 0.000 1.252 141 N CA 0.160 53.345 53.050 0.224 0.000 0.917 141 N CB 0.893 39.478 38.487 0.164 0.000 1.117 141 N HN 0.489 nan 8.380 nan 0.000 0.442 142 Q N 0.943 120.836 119.800 0.155 0.000 2.197 142 Q HA -0.226 4.115 4.340 0.001 0.000 0.207 142 Q C 0.480 176.538 176.000 0.097 0.000 0.984 142 Q CA 1.763 57.639 55.803 0.122 0.000 0.869 142 Q CB 0.024 28.821 28.738 0.098 0.000 0.906 142 Q HN 0.624 nan 8.270 nan 0.000 0.426 143 D N -1.531 118.926 120.400 0.095 0.000 2.378 143 D HA -0.011 4.629 4.640 0.001 0.000 0.227 143 D C 1.049 177.396 176.300 0.078 0.000 1.012 143 D CA 1.016 55.062 54.000 0.076 0.000 0.905 143 D CB -0.210 40.633 40.800 0.073 0.000 0.895 143 D HN 0.467 nan 8.370 nan 0.000 0.532 144 G N -0.748 108.116 108.800 0.108 0.000 2.141 144 G HA2 -0.230 3.731 3.960 0.001 0.000 0.231 144 G HA3 -0.230 3.731 3.960 0.001 0.000 0.231 144 G C 0.239 175.261 174.900 0.204 0.000 0.984 144 G CA 0.295 45.446 45.100 0.085 0.000 0.660 144 G HN 0.494 nan 8.290 nan 0.000 0.525 145 T N 2.287 116.997 114.554 0.260 0.000 2.909 145 T HA 0.560 4.911 4.350 0.001 0.000 0.286 145 T C -2.141 172.790 174.700 0.385 0.000 1.002 145 T CA -1.101 61.170 62.100 0.285 0.000 1.074 145 T CB 1.932 70.902 68.868 0.170 0.000 0.984 145 T HN 0.029 nan 8.240 nan 0.000 0.495 146 P HA -0.022 nan 4.420 nan 0.000 0.266 146 P C 0.208 177.531 177.300 0.037 0.000 1.180 146 P CA 0.436 63.560 63.100 0.039 0.000 0.765 146 P CB 0.660 32.401 31.700 0.068 0.000 0.806 147 Q N 1.216 120.992 119.800 -0.040 0.000 2.361 147 Q HA 0.137 4.478 4.340 0.001 0.000 0.182 147 Q C -0.356 175.650 176.000 0.009 0.000 0.650 147 Q CA 0.461 56.278 55.803 0.022 0.000 0.842 147 Q CB 0.772 29.549 28.738 0.067 0.000 1.211 147 Q HN 0.521 nan 8.270 nan 0.000 0.502 148 T N -0.778 113.784 114.554 0.013 0.000 2.754 148 T HA 0.585 4.935 4.350 0.001 0.000 0.296 148 T C -1.445 173.314 174.700 0.098 0.000 1.205 148 T CA -0.777 61.332 62.100 0.016 0.000 1.009 148 T CB 1.306 70.222 68.868 0.080 0.000 1.368 148 T HN 0.566 nan 8.240 nan 0.000 0.509 149 W N -0.503 120.857 121.300 0.100 0.000 3.118 149 W HA 0.703 5.364 4.660 0.001 0.000 0.328 149 W C -2.646 174.009 176.519 0.226 0.000 1.239 149 W CA -1.602 55.699 57.345 -0.072 0.000 1.176 149 W CB 0.794 30.199 29.460 -0.092 0.000 1.433 149 W HN 1.066 nan 8.180 nan 0.000 0.562 150 W N 0.745 122.184 121.300 0.233 0.000 3.275 150 W HA 0.699 5.360 4.660 0.001 0.000 0.306 150 W C -2.664 174.066 176.519 0.352 0.000 1.259 150 W CA -1.504 56.052 57.345 0.351 0.000 1.194 150 W CB 0.319 29.833 29.460 0.090 0.000 1.375 150 W HN 0.230 nan 8.180 nan 0.000 0.564 151 F N 2.026 122.410 119.950 0.722 0.000 2.470 151 F HA 0.896 5.423 4.527 0.001 0.000 0.329 151 F C 0.937 177.034 175.800 0.494 0.000 1.072 151 F CA -0.101 58.260 58.000 0.603 0.000 0.989 151 F CB 2.221 41.663 39.000 0.736 0.000 1.193 151 F HN 0.716 nan 8.300 nan 0.000 0.481 152 G N -0.557 108.397 108.800 0.255 0.000 2.725 152 G HA2 0.688 4.648 3.960 0.001 0.000 0.288 152 G HA3 0.688 4.648 3.960 0.001 0.000 0.288 152 G C -0.787 173.526 174.900 -0.978 0.000 1.399 152 G CA -0.313 44.481 45.100 -0.509 0.000 0.859 152 G HN 1.093 nan 8.290 nan 0.000 0.479 153 G N -1.900 105.837 108.800 -1.771 0.000 2.403 153 G HA2 0.730 4.691 3.960 0.001 0.000 0.223 153 G HA3 0.730 4.691 3.960 0.001 0.000 0.223 153 G C 0.087 174.094 174.900 -1.488 0.000 1.287 153 G CA 1.014 45.234 45.100 -1.467 0.000 0.982 153 G HN 2.721 nan 8.290 nan 0.000 0.471 154 G N -1.775 106.410 108.800 -1.025 0.000 2.440 154 G HA2 0.616 4.577 3.960 0.001 0.000 0.684 154 G HA3 0.616 4.577 3.960 0.001 0.000 0.684 154 G C -0.402 174.246 174.900 -0.420 0.000 1.309 154 G CA 0.945 45.800 45.100 -0.408 0.000 0.931 154 G HN 2.583 nan 8.290 nan 0.000 0.612 155 A N 0.283 123.050 122.820 -0.088 0.000 2.556 155 A HA 0.978 5.299 4.320 0.001 0.000 0.294 155 A C -0.754 176.895 177.584 0.108 0.000 1.091 155 A CA 0.403 52.432 52.037 -0.013 0.000 0.704 155 A CB 1.914 21.022 19.000 0.180 0.000 1.300 155 A HN 1.867 nan 8.150 nan 0.000 0.406 156 D N -0.288 120.156 120.400 0.073 0.000 2.622 156 D HA 0.517 5.158 4.640 0.001 0.000 0.255 156 D C -1.903 174.096 176.300 -0.503 0.000 1.246 156 D CA -0.422 53.455 54.000 -0.206 0.000 0.795 156 D CB 1.588 42.236 40.800 -0.253 0.000 1.369 156 D HN 0.503 nan 8.370 nan 0.000 0.425 157 L N 0.007 120.801 121.223 -0.715 0.000 2.385 157 L HA 0.518 4.859 4.340 0.001 0.000 0.273 157 L C -0.852 175.783 176.870 -0.392 0.000 0.990 157 L CA 0.072 54.478 54.840 -0.724 0.000 0.821 157 L CB 2.182 43.564 42.059 -1.129 0.000 1.279 157 L HN 0.575 nan 8.230 nan 0.000 0.412 158 T N 5.690 120.095 114.554 -0.248 0.000 3.327 158 T HA 0.391 4.742 4.350 0.001 0.000 0.373 158 T C -2.688 171.953 174.700 -0.099 0.000 1.589 158 T CA -0.868 61.141 62.100 -0.151 0.000 1.497 158 T CB 0.618 69.430 68.868 -0.094 0.000 1.032 158 T HN 0.383 nan 8.240 nan 0.000 0.640 159 P HA 0.347 nan 4.420 nan 0.000 0.274 159 P C 0.261 177.543 177.300 -0.030 0.000 1.231 159 P CA -0.306 62.794 63.100 -0.000 0.000 0.790 159 P CB 1.343 33.062 31.700 0.032 0.000 0.951 160 S N 0.115 115.811 115.700 -0.007 0.000 2.497 160 S HA 0.133 4.604 4.470 0.001 0.000 0.221 160 S C -0.078 174.423 174.600 -0.165 0.000 1.037 160 S CA 0.581 58.718 58.200 -0.104 0.000 0.920 160 S CB -0.285 62.828 63.200 -0.146 0.000 0.800 160 S HN 0.464 nan 8.310 nan 0.000 0.505 161 Y N 0.999 121.379 120.300 0.134 0.000 2.350 161 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 161 Y C -0.499 175.316 175.900 -0.142 0.000 0.961 161 Y CA -1.191 56.925 58.100 0.026 0.000 1.100 161 Y CB 0.965 39.464 38.460 0.065 0.000 1.179 161 Y HN -0.006 nan 8.280 nan 0.000 0.454 162 L N 4.743 125.874 121.223 -0.153 0.000 2.349 162 L HA 0.390 4.730 4.340 0.001 0.000 0.275 162 L C -1.548 175.021 176.870 -0.501 0.000 1.115 162 L CA -0.637 54.111 54.840 -0.153 0.000 0.820 162 L CB -0.072 42.005 42.059 0.031 0.000 1.135 162 L HN 0.471 nan 8.230 nan 0.000 0.445 163 Y N 3.257 123.674 120.300 0.195 0.000 2.329 163 Y HA 0.247 4.798 4.550 0.001 0.000 0.328 163 Y C 0.946 176.980 175.900 0.223 0.000 0.992 163 Y CA -0.610 57.603 58.100 0.188 0.000 1.151 163 Y CB 1.508 40.058 38.460 0.149 0.000 1.150 163 Y HN 0.709 nan 8.280 nan 0.000 0.450 164 E N 2.093 122.519 120.200 0.377 0.000 2.118 164 E HA -0.256 4.094 4.350 0.001 0.000 0.195 164 E C 1.359 178.190 176.600 0.384 0.000 0.992 164 E CA 2.168 58.838 56.400 0.449 0.000 0.804 164 E CB 0.354 30.239 29.700 0.308 0.000 0.741 164 E HN 0.919 nan 8.360 nan 0.000 0.458 165 E N 0.170 120.548 120.200 0.297 0.000 2.153 165 E HA -0.210 4.141 4.350 0.001 0.000 0.194 165 E C 1.427 178.157 176.600 0.218 0.000 0.988 165 E CA 1.342 57.879 56.400 0.228 0.000 0.811 165 E CB -0.090 29.711 29.700 0.167 0.000 0.746 165 E HN 0.242 nan 8.360 nan 0.000 0.466 166 D N 1.068 121.604 120.400 0.227 0.000 2.103 166 D HA -0.066 4.575 4.640 0.001 0.000 0.199 166 D C 2.167 178.563 176.300 0.160 0.000 0.978 166 D CA 1.535 55.645 54.000 0.183 0.000 0.829 166 D CB -0.728 40.180 40.800 0.180 0.000 0.981 166 D HN 0.341 nan 8.370 nan 0.000 0.464 167 G N 0.601 109.439 108.800 0.064 0.000 2.418 167 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 167 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 167 G C 1.541 176.590 174.900 0.248 0.000 1.158 167 G CA 0.558 45.550 45.100 -0.178 0.000 0.771 167 G HN 0.272 nan 8.290 nan 0.000 0.545 168 Q N -0.603 119.439 119.800 0.404 0.000 2.030 168 Q HA -0.104 4.236 4.340 0.001 0.000 0.204 168 Q C 2.511 178.707 176.000 0.327 0.000 0.986 168 Q CA 1.403 57.457 55.803 0.417 0.000 0.843 168 Q CB -0.321 28.618 28.738 0.336 0.000 0.904 168 Q HN 0.439 nan 8.270 nan 0.000 0.420 169 L N -0.100 121.280 121.223 0.263 0.000 2.056 169 L HA -0.128 4.213 4.340 0.001 0.000 0.207 169 L C 2.034 179.045 176.870 0.235 0.000 1.078 169 L CA 1.543 56.505 54.840 0.203 0.000 0.749 169 L CB -0.539 41.614 42.059 0.157 0.000 0.901 169 L HN 0.138 nan 8.230 nan 0.000 0.433 170 F N -0.383 119.652 119.950 0.142 0.000 2.075 170 F HA -0.271 4.257 4.527 0.002 0.000 0.297 170 F C 2.641 178.564 175.800 0.205 0.000 1.113 170 F CA 2.045 60.133 58.000 0.147 0.000 1.218 170 F CB -0.295 38.708 39.000 0.006 0.000 0.984 170 F HN 0.239 nan 8.300 nan 0.000 0.472 171 H N -0.862 118.472 119.070 0.441 0.000 2.321 171 H HA -0.190 4.367 4.556 0.001 0.000 0.300 171 H C 2.175 177.634 175.328 0.219 0.000 1.087 171 H CA 1.795 58.093 56.048 0.416 0.000 1.319 171 H CB -0.577 29.475 29.762 0.483 0.000 1.379 171 H HN 0.274 nan 8.280 nan 0.000 0.501 172 Q N 1.142 121.094 119.800 0.255 0.000 2.112 172 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 172 Q C 2.455 178.464 176.000 0.014 0.000 0.987 172 Q CA 1.235 57.082 55.803 0.073 0.000 0.858 172 Q CB -0.425 28.369 28.738 0.092 0.000 0.905 172 Q HN 0.444 nan 8.270 nan 0.000 0.420 173 L N -1.036 120.207 121.223 0.032 0.000 2.179 173 L HA -0.130 4.211 4.340 0.001 0.000 0.208 173 L C 2.368 179.167 176.870 -0.118 0.000 1.096 173 L CA 0.925 55.721 54.840 -0.074 0.000 0.779 173 L CB -0.519 41.454 42.059 -0.143 0.000 0.922 173 L HN 0.393 nan 8.230 nan 0.000 0.443 174 H N -0.043 118.994 119.070 -0.054 0.000 2.395 174 H HA -0.143 4.414 4.556 0.001 0.000 0.299 174 H C 2.125 177.498 175.328 0.074 0.000 1.070 174 H CA 1.353 57.420 56.048 0.032 0.000 1.356 174 H CB 0.243 30.055 29.762 0.084 0.000 1.401 174 H HN 0.260 nan 8.280 nan 0.000 0.524 175 K N 1.085 121.498 120.400 0.022 0.000 1.987 175 K HA -0.178 4.143 4.320 0.001 0.000 0.216 175 K C 1.635 178.177 176.600 -0.096 0.000 1.051 175 K CA 2.071 58.168 56.287 -0.318 0.000 0.942 175 K CB -0.012 31.958 32.500 -0.884 0.000 0.722 175 K HN 0.038 nan 8.250 nan 0.000 0.444 176 D N 0.287 120.638 120.400 -0.082 0.000 2.191 176 D HA -0.253 4.387 4.640 0.001 0.000 0.190 176 D C 1.782 178.082 176.300 0.001 0.000 1.007 176 D CA 1.834 55.811 54.000 -0.038 0.000 0.865 176 D CB -0.430 40.348 40.800 -0.037 0.000 0.929 176 D HN 0.476 nan 8.370 nan 0.000 0.447 177 A N 0.334 123.165 122.820 0.018 0.000 1.873 177 A HA -0.071 4.250 4.320 0.001 0.000 0.215 177 A C 2.468 180.136 177.584 0.140 0.000 1.186 177 A CA 0.784 52.855 52.037 0.058 0.000 0.616 177 A CB -0.726 18.285 19.000 0.018 0.000 0.823 177 A HN 0.205 nan 8.150 nan 0.000 0.442 178 L N -0.371 120.931 121.223 0.132 0.000 2.046 178 L HA -0.192 4.148 4.340 0.001 0.000 0.208 178 L C 1.898 178.844 176.870 0.125 0.000 1.077 178 L CA 1.464 56.387 54.840 0.138 0.000 0.747 178 L CB -0.702 41.457 42.059 0.168 0.000 0.896 178 L HN 0.310 nan 8.230 nan 0.000 0.432 179 D N 0.196 120.641 120.400 0.076 0.000 2.265 179 D HA -0.174 4.467 4.640 0.001 0.000 0.208 179 D C 2.048 178.358 176.300 0.017 0.000 0.977 179 D CA 1.042 55.066 54.000 0.040 0.000 0.871 179 D CB -0.048 40.757 40.800 0.008 0.000 0.925 179 D HN 0.281 nan 8.370 nan 0.000 0.485 180 K N -0.610 119.798 120.400 0.014 0.000 2.288 180 K HA -0.061 4.259 4.320 0.001 0.000 0.201 180 K C 1.745 178.191 176.600 -0.257 0.000 1.048 180 K CA 0.736 56.955 56.287 -0.113 0.000 0.956 180 K CB 0.192 32.600 32.500 -0.153 0.000 0.746 180 K HN 0.380 nan 8.250 nan 0.000 0.461 181 H N -0.914 118.148 119.070 -0.013 0.000 2.348 181 H HA 0.110 4.667 4.556 0.001 0.000 0.313 181 H C 0.123 175.448 175.328 -0.005 0.000 1.051 181 H CA 0.728 56.769 56.048 -0.010 0.000 1.420 181 H CB 0.741 30.492 29.762 -0.018 0.000 1.484 181 H HN 0.063 nan 8.280 nan 0.000 0.609 182 D N 0.525 120.992 120.400 0.112 0.000 2.891 182 D HA 0.004 4.645 4.640 0.001 0.000 0.224 182 D C 0.727 177.043 176.300 0.027 0.000 1.321 182 D CA 0.063 54.092 54.000 0.050 0.000 0.929 182 D CB 1.843 42.672 40.800 0.049 0.000 1.551 182 D HN 0.232 nan 8.370 nan 0.000 0.574 183 T N 0.707 115.277 114.554 0.026 0.000 2.946 183 T HA -0.080 4.271 4.350 0.001 0.000 0.271 183 T C 1.657 176.378 174.700 0.035 0.000 1.104 183 T CA 1.185 63.306 62.100 0.035 0.000 1.114 183 T CB -0.021 68.866 68.868 0.032 0.000 0.867 183 T HN 0.322 nan 8.240 nan 0.000 0.513 184 A N 0.930 123.754 122.820 0.008 0.000 2.119 184 A HA 0.368 4.689 4.320 0.001 0.000 0.216 184 A C 2.294 179.822 177.584 -0.094 0.000 1.152 184 A CA 0.361 52.392 52.037 -0.010 0.000 0.708 184 A CB -0.666 18.331 19.000 -0.005 0.000 0.805 184 A HN 0.564 nan 8.150 nan 0.000 0.460 185 L N -2.039 119.077 121.223 -0.178 0.000 2.131 185 L HA -0.193 4.148 4.340 0.001 0.000 0.210 185 L C 2.497 179.078 176.870 -0.481 0.000 1.092 185 L CA 1.710 56.223 54.840 -0.546 0.000 0.759 185 L CB -0.492 41.228 42.059 -0.566 0.000 0.903 185 L HN 0.658 nan 8.230 nan 0.000 0.435 186 Y N 1.106 121.299 120.300 -0.179 0.000 2.365 186 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 186 Y C -0.669 175.300 175.900 0.113 0.000 1.119 186 Y CA 0.447 58.561 58.100 0.023 0.000 1.203 186 Y CB -0.877 37.641 38.460 0.098 0.000 1.026 186 Y HN 0.106 nan 8.280 nan 0.000 0.549 187 P HA -0.075 nan 4.420 nan 0.000 0.225 187 P C 1.266 178.553 177.300 -0.021 0.000 1.156 187 P CA 1.371 64.442 63.100 -0.048 0.000 0.787 187 P CB -0.047 31.697 31.700 0.073 0.000 0.802 188 R N -0.522 119.972 120.500 -0.010 0.000 2.055 188 R HA -0.009 4.332 4.340 0.001 0.000 0.228 188 R C 2.130 178.664 176.300 0.390 0.000 1.143 188 R CA 1.408 57.569 56.100 0.101 0.000 0.945 188 R CB -0.706 29.582 30.300 -0.020 0.000 0.841 188 R HN 0.150 nan 8.270 nan 0.000 0.429 189 F N 1.028 121.096 119.950 0.196 0.000 2.259 189 F HA -0.132 4.396 4.527 0.001 0.000 0.298 189 F C 2.626 178.548 175.800 0.203 0.000 1.088 189 F CA 0.002 58.172 58.000 0.283 0.000 1.358 189 F CB -0.113 39.017 39.000 0.217 0.000 1.040 189 F HN 0.065 nan 8.300 nan 0.000 0.505 190 K N 1.958 122.434 120.400 0.126 0.000 2.000 190 K HA -0.272 4.049 4.320 0.001 0.000 0.218 190 K C 2.005 178.722 176.600 0.194 0.000 1.053 190 K CA 1.895 58.188 56.287 0.009 0.000 0.946 190 K CB -0.645 31.568 32.500 -0.479 0.000 0.723 190 K HN 0.165 nan 8.250 nan 0.000 0.446 191 K N -0.654 119.842 120.400 0.161 0.000 2.063 191 K HA -0.196 4.125 4.320 0.001 0.000 0.208 191 K C 2.163 178.933 176.600 0.283 0.000 1.048 191 K CA 1.593 57.984 56.287 0.174 0.000 0.928 191 K CB -0.394 32.170 32.500 0.106 0.000 0.713 191 K HN 0.269 nan 8.250 nan 0.000 0.442 192 W N 1.521 122.917 121.300 0.161 0.000 2.335 192 W HA -0.271 4.389 4.660 0.001 0.000 0.311 192 W C 2.278 178.873 176.519 0.127 0.000 1.213 192 W CA 1.097 58.547 57.345 0.175 0.000 1.274 192 W CB -1.212 28.434 29.460 0.310 0.000 1.148 192 W HN 0.281 nan 8.180 nan 0.000 0.498 193 C N 1.124 120.689 119.300 0.442 0.000 2.403 193 C HA -0.236 4.225 4.460 0.001 0.000 0.277 193 C C 2.405 177.577 174.990 0.302 0.000 1.248 193 C CA 1.989 61.213 59.018 0.343 0.000 1.762 193 C CB -1.397 26.580 27.740 0.394 0.000 2.014 193 C HN 0.241 nan 8.230 nan 0.000 0.486 194 D N 0.087 120.646 120.400 0.264 0.000 2.178 194 D HA -0.103 4.538 4.640 0.001 0.000 0.201 194 D C 2.164 178.541 176.300 0.128 0.000 0.980 194 D CA 1.403 55.520 54.000 0.195 0.000 0.842 194 D CB -0.343 40.552 40.800 0.157 0.000 0.948 194 D HN 0.706 nan 8.370 nan 0.000 0.472 195 E N -0.905 119.366 120.200 0.119 0.000 2.075 195 E HA -0.082 4.268 4.350 0.001 0.000 0.190 195 E C 1.856 178.471 176.600 0.026 0.000 0.969 195 E CA 0.037 56.460 56.400 0.038 0.000 0.815 195 E CB -0.175 29.550 29.700 0.041 0.000 0.776 195 E HN 0.236 nan 8.360 nan 0.000 0.457 196 Y N 0.482 120.690 120.300 -0.153 0.000 2.165 196 Y HA -0.192 4.358 4.550 0.001 0.000 0.286 196 Y C 1.052 176.646 175.900 -0.510 0.000 1.155 196 Y CA 1.460 59.259 58.100 -0.502 0.000 1.164 196 Y CB -0.024 37.625 38.460 -1.352 0.000 0.978 196 Y HN -0.058 nan 8.280 nan 0.000 0.513 197 F N -0.875 118.889 119.950 -0.309 0.000 2.713 197 F HA 0.103 4.630 4.527 0.001 0.000 0.294 197 F C -0.257 175.285 175.800 -0.430 0.000 1.152 197 F CA -0.519 57.036 58.000 -0.742 0.000 1.385 197 F CB -0.593 38.011 39.000 -0.660 0.000 0.981 197 F HN -0.079 nan 8.300 nan 0.000 0.514 198 Y N 1.891 122.074 120.300 -0.195 0.000 2.436 198 Y HA 0.319 4.870 4.550 0.001 0.000 0.336 198 Y C 0.279 176.029 175.900 -0.250 0.000 1.049 198 Y CA -1.120 56.878 58.100 -0.169 0.000 1.294 198 Y CB 0.216 38.579 38.460 -0.161 0.000 1.179 198 Y HN 0.051 nan 8.280 nan 0.000 0.520 199 I N 7.663 127.897 120.570 -0.560 0.000 2.243 199 I HA 0.000 4.171 4.170 0.001 0.000 0.297 199 I C 1.307 176.846 176.117 -0.963 0.000 1.161 199 I CA 0.010 60.929 61.300 -0.634 0.000 1.298 199 I CB 0.042 37.853 38.000 -0.314 0.000 1.475 199 I HN 0.759 nan 8.210 nan 0.000 0.561 200 T N 3.353 117.289 114.554 -1.029 0.000 2.592 200 T HA -0.291 4.059 4.350 0.001 0.000 0.267 200 T C 1.969 176.494 174.700 -0.291 0.000 1.060 200 T CA 2.365 64.129 62.100 -0.558 0.000 1.167 200 T CB -0.449 68.308 68.868 -0.186 0.000 0.863 200 T HN 0.701 nan 8.240 nan 0.000 0.431 201 H N 0.595 119.650 119.070 -0.026 0.000 2.521 201 H HA 0.083 4.640 4.556 0.001 0.000 0.286 201 H C 1.752 177.067 175.328 -0.022 0.000 1.034 201 H CA 0.774 56.838 56.048 0.027 0.000 1.278 201 H CB -0.138 29.685 29.762 0.102 0.000 1.386 201 H HN 0.193 nan 8.280 nan 0.000 0.567 202 R N 1.032 121.222 120.500 -0.517 0.000 2.312 202 R HA 0.063 4.404 4.340 0.001 0.000 0.205 202 R C 0.313 176.473 176.300 -0.235 0.000 0.904 202 R CA 0.009 55.931 56.100 -0.296 0.000 1.052 202 R CB 0.079 30.188 30.300 -0.319 0.000 1.014 202 R HN 0.314 nan 8.270 nan 0.000 0.503 203 K N 1.729 121.914 120.400 -0.360 0.000 3.148 203 K HA -0.234 4.086 4.320 0.001 0.000 0.267 203 K C -0.624 175.883 176.600 -0.155 0.000 0.996 203 K CA 1.252 57.399 56.287 -0.233 0.000 0.737 203 K CB -1.384 31.124 32.500 0.012 0.000 1.308 203 K HN 0.595 nan 8.250 nan 0.000 0.470 204 E N -2.055 117.899 120.200 -0.411 0.000 2.388 204 E HA 0.284 4.634 4.350 0.001 0.000 0.281 204 E C -0.450 176.056 176.600 -0.158 0.000 1.046 204 E CA -0.900 55.432 56.400 -0.114 0.000 0.825 204 E CB 1.055 30.718 29.700 -0.061 0.000 1.243 204 E HN 0.098 nan 8.360 nan 0.000 0.438 205 T N -0.755 113.827 114.554 0.047 0.000 2.802 205 T HA 0.151 4.502 4.350 0.001 0.000 0.305 205 T C 1.194 175.849 174.700 -0.074 0.000 1.053 205 T CA 0.023 62.125 62.100 0.003 0.000 1.058 205 T CB 1.085 69.996 68.868 0.072 0.000 0.988 205 T HN 0.760 nan 8.240 nan 0.000 0.539 206 R N 0.734 121.149 120.500 -0.141 0.000 2.119 206 R HA 0.287 4.627 4.340 0.001 0.000 0.222 206 R C 1.189 177.432 176.300 -0.095 0.000 1.088 206 R CA 0.622 56.642 56.100 -0.133 0.000 0.984 206 R CB -0.458 29.711 30.300 -0.219 0.000 0.884 206 R HN 0.707 nan 8.270 nan 0.000 0.447 207 G N 1.210 109.943 108.800 -0.111 0.000 3.253 207 G HA2 0.386 4.346 3.960 0.001 0.000 0.175 207 G HA3 0.386 4.346 3.960 0.001 0.000 0.175 207 G C 0.190 175.069 174.900 -0.035 0.000 1.098 207 G CA -0.263 44.778 45.100 -0.099 0.000 0.790 207 G HN 0.229 nan 8.290 nan 0.000 0.648 208 I N -1.970 118.558 120.570 -0.071 0.000 4.102 208 I HA 0.570 4.740 4.170 0.001 0.000 0.325 208 I C 0.852 177.030 176.117 0.100 0.000 1.471 208 I CA 0.231 61.552 61.300 0.035 0.000 1.133 208 I CB 0.281 38.186 38.000 -0.159 0.000 1.184 208 I HN 1.162 nan 8.210 nan 0.000 0.451 209 G N 1.441 110.244 108.800 0.004 0.000 2.553 209 G HA2 0.160 4.120 3.960 0.001 0.000 0.242 209 G HA3 0.160 4.120 3.960 0.001 0.000 0.242 209 G C 0.066 174.919 174.900 -0.078 0.000 1.277 209 G CA 0.011 45.167 45.100 0.093 0.000 0.910 209 G HN 1.334 nan 8.290 nan 0.000 0.576 210 G N -1.588 107.278 108.800 0.109 0.000 2.553 210 G HA2 0.578 4.539 3.960 0.001 0.000 0.106 210 G HA3 0.578 4.539 3.960 0.001 0.000 0.106 210 G C -0.528 174.513 174.900 0.234 0.000 1.126 210 G CA 0.315 45.380 45.100 -0.058 0.000 1.075 210 G HN 2.258 nan 8.290 nan 0.000 0.472 211 I N -2.266 118.438 120.570 0.223 0.000 2.646 211 I HA 0.919 5.090 4.170 0.001 0.000 0.299 211 I C -1.274 175.004 176.117 0.270 0.000 1.036 211 I CA -1.216 60.281 61.300 0.328 0.000 1.074 211 I CB 2.319 40.583 38.000 0.440 0.000 1.258 211 I HN 0.534 nan 8.210 nan 0.000 0.430 212 F N 6.594 126.561 119.950 0.028 0.000 2.588 212 F HA 0.750 5.278 4.527 0.002 0.000 0.314 212 F C -1.737 173.607 175.800 -0.760 0.000 1.134 212 F CA -0.746 57.029 58.000 -0.374 0.000 0.961 212 F CB 1.913 40.672 39.000 -0.402 0.000 1.239 212 F HN 0.595 nan 8.300 nan 0.000 0.448 213 F N 3.009 121.893 119.950 -1.777 0.000 2.613 213 F HA 0.822 5.349 4.527 0.001 0.000 0.310 213 F C -1.820 173.045 175.800 -1.558 0.000 1.085 213 F CA -0.701 56.201 58.000 -1.829 0.000 0.945 213 F CB 1.848 39.674 39.000 -1.957 0.000 1.298 213 F HN 0.414 nan 8.300 nan 0.000 0.455 214 D N -0.025 119.844 120.400 -0.886 0.000 2.615 214 D HA 0.243 4.884 4.640 0.001 0.000 0.267 214 D C -1.073 175.309 176.300 0.137 0.000 1.236 214 D CA -0.146 53.630 54.000 -0.374 0.000 0.839 214 D CB 1.800 42.346 40.800 -0.422 0.000 1.380 214 D HN 0.696 nan 8.370 nan 0.000 0.433 215 D N 0.140 120.559 120.400 0.033 0.000 2.782 215 D HA -0.295 4.346 4.640 0.001 0.000 0.231 215 D C -0.498 175.975 176.300 0.287 0.000 1.163 215 D CA 0.752 54.679 54.000 -0.120 0.000 0.680 215 D CB -2.085 38.557 40.800 -0.262 0.000 1.062 215 D HN 0.277 nan 8.370 nan 0.000 0.425 216 Y N 1.808 122.349 120.300 0.401 0.000 2.535 216 Y HA 0.300 4.851 4.550 0.001 0.000 0.349 216 Y C 0.318 176.497 175.900 0.465 0.000 0.992 216 Y CA -0.954 57.400 58.100 0.424 0.000 1.248 216 Y CB 0.570 39.339 38.460 0.516 0.000 1.124 216 Y HN -0.066 nan 8.280 nan 0.000 0.520 217 D N 2.413 122.772 120.400 -0.070 0.000 2.891 217 D HA 0.063 4.704 4.640 0.001 0.000 0.312 217 D C -0.065 176.029 176.300 -0.342 0.000 1.354 217 D CA -0.140 53.648 54.000 -0.353 0.000 0.838 217 D CB -0.097 40.177 40.800 -0.875 0.000 1.117 217 D HN 0.638 nan 8.370 nan 0.000 0.473 218 E N 0.143 119.995 120.200 -0.580 0.000 2.451 218 E HA 0.172 4.522 4.350 0.001 0.000 0.194 218 E C 0.158 176.662 176.600 -0.160 0.000 1.027 218 E CA -0.239 55.917 56.400 -0.406 0.000 0.914 218 E CB 0.636 30.009 29.700 -0.544 0.000 1.054 218 E HN 0.073 nan 8.360 nan 0.000 0.461 219 R N 0.098 120.601 120.500 0.004 0.000 2.844 219 R HA 0.156 4.496 4.340 0.001 0.000 0.264 219 R C -1.115 175.307 176.300 0.204 0.000 1.077 219 R CA -0.912 55.249 56.100 0.103 0.000 0.953 219 R CB 0.048 30.417 30.300 0.115 0.000 1.272 219 R HN 0.002 nan 8.270 nan 0.000 0.447 220 D N 2.412 122.898 120.400 0.142 0.000 2.458 220 D HA 0.061 4.702 4.640 0.001 0.000 0.243 220 D C -1.239 175.099 176.300 0.064 0.000 1.146 220 D CA -1.196 52.876 54.000 0.121 0.000 0.877 220 D CB 0.902 41.737 40.800 0.059 0.000 1.176 220 D HN 0.037 nan 8.370 nan 0.000 0.461 221 P HA -0.213 nan 4.420 nan 0.000 0.218 221 P C 1.079 178.276 177.300 -0.172 0.000 1.146 221 P CA 1.044 64.026 63.100 -0.198 0.000 0.813 221 P CB 0.246 31.615 31.700 -0.551 0.000 0.778 222 Q N 0.255 119.989 119.800 -0.110 0.000 2.170 222 Q HA -0.164 4.177 4.340 0.001 0.000 0.203 222 Q C 2.077 178.040 176.000 -0.061 0.000 0.976 222 Q CA 1.447 57.204 55.803 -0.078 0.000 0.858 222 Q CB -0.415 28.295 28.738 -0.047 0.000 0.907 222 Q HN 0.513 nan 8.270 nan 0.000 0.433 223 E N -0.186 119.993 120.200 -0.035 0.000 2.158 223 E HA -0.032 4.318 4.350 0.001 0.000 0.191 223 E C 2.041 178.602 176.600 -0.064 0.000 0.982 223 E CA 0.304 56.708 56.400 0.007 0.000 0.823 223 E CB 0.064 29.800 29.700 0.061 0.000 0.766 223 E HN 0.303 nan 8.360 nan 0.000 0.468 224 I N 0.970 121.440 120.570 -0.166 0.000 2.315 224 I HA -0.248 3.923 4.170 0.001 0.000 0.248 224 I C 2.268 178.099 176.117 -0.475 0.000 1.117 224 I CA 0.822 61.914 61.300 -0.347 0.000 1.404 224 I CB -0.104 37.577 38.000 -0.532 0.000 1.071 224 I HN 0.113 nan 8.210 nan 0.000 0.419 225 L N 0.610 121.590 121.223 -0.406 0.000 2.079 225 L HA -0.236 4.105 4.340 0.001 0.000 0.210 225 L C 2.489 179.297 176.870 -0.104 0.000 1.081 225 L CA 1.322 56.050 54.840 -0.186 0.000 0.752 225 L CB -0.327 41.689 42.059 -0.071 0.000 0.896 225 L HN 0.164 nan 8.230 nan 0.000 0.433 226 K N -0.230 120.124 120.400 -0.076 0.000 2.296 226 K HA -0.110 4.211 4.320 0.001 0.000 0.200 226 K C 1.980 178.535 176.600 -0.076 0.000 1.048 226 K CA 0.940 57.235 56.287 0.013 0.000 0.966 226 K CB 0.011 32.584 32.500 0.122 0.000 0.754 226 K HN 0.139 nan 8.250 nan 0.000 0.466 227 M N -0.487 118.872 119.600 -0.402 0.000 2.156 227 M HA -0.121 4.360 4.480 0.001 0.000 0.264 227 M C 1.471 177.539 176.300 -0.387 0.000 1.067 227 M CA 1.267 56.080 55.300 -0.812 0.000 1.131 227 M CB 0.076 32.173 32.600 -0.839 0.000 1.368 227 M HN -0.005 nan 8.290 nan 0.000 0.416 228 V N 1.142 120.882 119.914 -0.290 0.000 2.252 228 V HA -0.340 3.781 4.120 0.001 0.000 0.249 228 V C 2.230 178.162 176.094 -0.271 0.000 1.056 228 V CA 2.560 64.667 62.300 -0.321 0.000 1.022 228 V CB -1.058 30.711 31.823 -0.089 0.000 0.641 228 V HN 0.632 nan 8.190 nan 0.000 0.445 229 E N -0.044 120.130 120.200 -0.043 0.000 2.070 229 E HA -0.306 4.045 4.350 0.001 0.000 0.197 229 E C 1.886 178.506 176.600 0.033 0.000 1.004 229 E CA 1.943 58.380 56.400 0.063 0.000 0.805 229 E CB -0.213 29.505 29.700 0.030 0.000 0.744 229 E HN 0.612 nan 8.360 nan 0.000 0.451 230 D N -0.250 120.143 120.400 -0.010 0.000 2.178 230 D HA -0.116 4.525 4.640 0.001 0.000 0.202 230 D C 1.984 178.263 176.300 -0.036 0.000 0.974 230 D CA 0.964 54.973 54.000 0.015 0.000 0.841 230 D CB -0.278 40.586 40.800 0.106 0.000 0.953 230 D HN 0.317 nan 8.370 nan 0.000 0.478 231 C N 0.044 119.268 119.300 -0.127 0.000 2.476 231 C HA -0.070 4.391 4.460 0.001 0.000 0.278 231 C C 2.540 177.464 174.990 -0.111 0.000 1.274 231 C CA -0.106 58.841 59.018 -0.118 0.000 1.713 231 C CB -1.312 26.339 27.740 -0.149 0.000 2.039 231 C HN 0.278 nan 8.230 nan 0.000 0.484 232 F N 1.672 121.467 119.950 -0.259 0.000 2.063 232 F HA -0.277 4.250 4.527 0.001 0.000 0.298 232 F C 2.121 177.917 175.800 -0.006 0.000 1.105 232 F CA 2.087 60.035 58.000 -0.087 0.000 1.215 232 F CB -0.365 38.557 39.000 -0.129 0.000 0.972 232 F HN 0.293 nan 8.300 nan 0.000 0.483 233 D N -0.219 120.265 120.400 0.140 0.000 2.350 233 D HA -0.085 4.556 4.640 0.001 0.000 0.216 233 D C 1.990 178.271 176.300 -0.031 0.000 0.968 233 D CA 1.005 55.041 54.000 0.060 0.000 0.894 233 D CB -0.407 40.410 40.800 0.028 0.000 0.909 233 D HN 0.317 nan 8.370 nan 0.000 0.520 234 A N -0.149 122.581 122.820 -0.150 0.000 2.067 234 A HA -0.035 4.285 4.320 0.001 0.000 0.217 234 A C 1.850 179.214 177.584 -0.367 0.000 1.156 234 A CA 0.177 51.981 52.037 -0.387 0.000 0.683 234 A CB -0.587 17.915 19.000 -0.830 0.000 0.808 234 A HN 0.226 nan 8.150 nan 0.000 0.455 235 F N 0.084 119.890 119.950 -0.240 0.000 2.084 235 F HA -0.089 4.439 4.527 0.001 0.000 0.296 235 F C 1.747 177.582 175.800 0.058 0.000 1.111 235 F CA 1.475 59.437 58.000 -0.064 0.000 1.224 235 F CB -0.195 38.858 39.000 0.089 0.000 0.991 235 F HN 0.157 nan 8.300 nan 0.000 0.471 236 L N 0.969 122.209 121.223 0.029 0.000 2.027 236 L HA -0.013 4.327 4.340 0.001 0.000 0.206 236 L C -0.601 176.231 176.870 -0.063 0.000 1.074 236 L CA 1.835 56.663 54.840 -0.020 0.000 0.745 236 L CB -2.288 39.860 42.059 0.148 0.000 0.898 236 L HN 0.039 nan 8.230 nan 0.000 0.433 237 P HA -0.111 nan 4.420 nan 0.000 0.219 237 P C 1.698 178.966 177.300 -0.053 0.000 1.146 237 P CA 1.659 64.734 63.100 -0.042 0.000 0.808 237 P CB -0.039 31.637 31.700 -0.041 0.000 0.779 238 S N -2.443 113.200 115.700 -0.095 0.000 2.371 238 S HA -0.096 4.375 4.470 0.001 0.000 0.219 238 S C 2.091 176.710 174.600 0.031 0.000 1.040 238 S CA 0.243 58.425 58.200 -0.030 0.000 0.958 238 S CB -1.628 61.515 63.200 -0.095 0.000 0.860 238 S HN -0.029 nan 8.310 nan 0.000 0.487 239 Y N 2.603 122.736 120.300 -0.279 0.000 2.200 239 Y HA 0.152 4.702 4.550 0.001 0.000 0.290 239 Y C 2.077 177.924 175.900 -0.087 0.000 1.137 239 Y CA 0.936 58.887 58.100 -0.248 0.000 1.163 239 Y CB -0.499 37.497 38.460 -0.774 0.000 0.988 239 Y HN 0.200 nan 8.280 nan 0.000 0.518 240 L N -1.329 119.831 121.223 -0.105 0.000 2.027 240 L HA -0.240 4.101 4.340 0.001 0.000 0.206 240 L C 2.258 179.072 176.870 -0.093 0.000 1.074 240 L CA 1.824 56.622 54.840 -0.071 0.000 0.745 240 L CB -1.089 40.976 42.059 0.010 0.000 0.898 240 L HN 0.166 nan 8.230 nan 0.000 0.433 241 T N 0.519 115.036 114.554 -0.061 0.000 2.622 241 T HA -0.209 4.142 4.350 0.001 0.000 0.266 241 T C 1.930 176.593 174.700 -0.061 0.000 1.047 241 T CA 1.595 63.669 62.100 -0.042 0.000 1.159 241 T CB -0.331 68.529 68.868 -0.012 0.000 0.863 241 T HN 0.170 nan 8.240 nan 0.000 0.422 242 I N 0.921 121.457 120.570 -0.057 0.000 2.151 242 I HA -0.209 3.962 4.170 0.001 0.000 0.243 242 I C 2.505 178.534 176.117 -0.147 0.000 1.080 242 I CA 1.252 62.511 61.300 -0.067 0.000 1.339 242 I CB -0.558 37.440 38.000 -0.003 0.000 1.039 242 I HN 0.112 nan 8.210 nan 0.000 0.409 243 V N 0.534 120.288 119.914 -0.267 0.000 2.427 243 V HA -0.239 3.882 4.120 0.001 0.000 0.248 243 V C 2.383 178.375 176.094 -0.170 0.000 1.051 243 V CA 1.599 63.745 62.300 -0.257 0.000 1.048 243 V CB -0.743 30.871 31.823 -0.348 0.000 0.666 243 V HN 0.372 nan 8.190 nan 0.000 0.456 244 K N 0.854 121.173 120.400 -0.136 0.000 2.044 244 K HA -0.236 4.085 4.320 0.001 0.000 0.210 244 K C 2.202 178.747 176.600 -0.092 0.000 1.049 244 K CA 2.066 58.295 56.287 -0.098 0.000 0.927 244 K CB -0.318 32.142 32.500 -0.066 0.000 0.713 244 K HN 0.582 nan 8.250 nan 0.000 0.443 245 R N 0.083 120.525 120.500 -0.096 0.000 2.299 245 R HA 0.073 4.414 4.340 0.001 0.000 0.197 245 R C 1.403 177.622 176.300 -0.134 0.000 0.971 245 R CA 0.526 56.565 56.100 -0.103 0.000 1.030 245 R CB 0.175 30.417 30.300 -0.096 0.000 0.932 245 R HN -0.001 nan 8.270 nan 0.000 0.477 246 R N 1.534 121.960 120.500 -0.124 0.000 2.250 246 R HA 0.053 4.394 4.340 0.001 0.000 0.194 246 R C 1.843 178.121 176.300 -0.037 0.000 0.927 246 R CA 0.940 56.980 56.100 -0.099 0.000 1.052 246 R CB -0.122 30.146 30.300 -0.053 0.000 1.055 246 R HN 0.392 nan 8.270 nan 0.000 0.537 247 K N 0.658 121.019 120.400 -0.065 0.000 2.280 247 K HA -0.088 4.232 4.320 0.001 0.000 0.202 247 K C 0.199 176.796 176.600 -0.006 0.000 1.047 247 K CA 1.707 57.962 56.287 -0.053 0.000 0.942 247 K CB 0.116 32.540 32.500 -0.126 0.000 0.739 247 K HN -0.098 nan 8.250 nan 0.000 0.457 248 D N 0.233 120.620 120.400 -0.022 0.000 2.433 248 D HA 0.143 4.784 4.640 0.001 0.000 0.211 248 D C 0.214 176.501 176.300 -0.022 0.000 1.114 248 D CA -0.027 53.964 54.000 -0.014 0.000 0.837 248 D CB 0.183 40.961 40.800 -0.037 0.000 0.984 248 D HN 0.192 nan 8.370 nan 0.000 0.505 249 M N 2.671 122.246 119.600 -0.041 0.000 2.240 249 M HA 0.011 4.491 4.480 0.001 0.000 0.346 249 M C -2.071 174.209 176.300 -0.034 0.000 1.236 249 M CA -0.426 54.813 55.300 -0.100 0.000 0.986 249 M CB 0.138 32.604 32.600 -0.223 0.000 1.786 249 M HN -0.210 nan 8.290 nan 0.000 0.457 250 P HA 0.115 nan 4.420 nan 0.000 0.272 250 P C -1.667 175.652 177.300 0.032 0.000 1.223 250 P CA 0.161 63.215 63.100 -0.076 0.000 0.784 250 P CB 0.363 32.003 31.700 -0.101 0.000 0.923 251 Y N -1.874 118.439 120.300 0.023 0.000 2.638 251 Y HA 0.702 5.253 4.550 0.001 0.000 0.335 251 Y C -0.858 175.070 175.900 0.048 0.000 1.155 251 Y CA -1.045 57.112 58.100 0.096 0.000 1.046 251 Y CB 0.639 39.208 38.460 0.181 0.000 1.303 251 Y HN 0.536 nan 8.280 nan 0.000 0.460 252 T N -1.621 113.109 114.554 0.294 0.000 2.910 252 T HA 0.303 4.653 4.350 0.001 0.000 0.287 252 T C 0.592 175.437 174.700 0.241 0.000 1.050 252 T CA -0.533 61.661 62.100 0.157 0.000 1.011 252 T CB 1.949 70.880 68.868 0.104 0.000 1.195 252 T HN 1.030 nan 8.240 nan 0.000 0.540 253 K N 0.040 120.529 120.400 0.148 0.000 2.280 253 K HA -0.123 4.197 4.320 0.001 0.000 0.202 253 K C 1.228 177.908 176.600 0.134 0.000 1.047 253 K CA 1.536 57.906 56.287 0.139 0.000 0.942 253 K CB -0.106 32.445 32.500 0.085 0.000 0.739 253 K HN 0.636 nan 8.250 nan 0.000 0.457 254 E N 0.829 121.112 120.200 0.139 0.000 2.190 254 E HA -0.051 4.300 4.350 0.001 0.000 0.191 254 E C 1.482 178.211 176.600 0.214 0.000 0.978 254 E CA 0.927 57.416 56.400 0.148 0.000 0.839 254 E CB 0.196 29.968 29.700 0.119 0.000 0.787 254 E HN 0.436 nan 8.360 nan 0.000 0.473 255 E N 0.816 121.143 120.200 0.213 0.000 2.107 255 E HA -0.131 4.220 4.350 0.001 0.000 0.191 255 E C 2.001 178.739 176.600 0.230 0.000 0.982 255 E CA 0.623 57.182 56.400 0.265 0.000 0.809 255 E CB -0.007 29.687 29.700 -0.010 0.000 0.756 255 E HN 0.262 nan 8.360 nan 0.000 0.459 256 Q N 0.731 120.606 119.800 0.126 0.000 2.096 256 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 256 Q C 2.293 178.321 176.000 0.047 0.000 0.982 256 Q CA 1.379 57.203 55.803 0.034 0.000 0.850 256 Q CB -0.080 28.689 28.738 0.050 0.000 0.901 256 Q HN 0.306 nan 8.270 nan 0.000 0.422 257 Q N -0.124 119.730 119.800 0.090 0.000 2.096 257 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 257 Q C 1.790 177.812 176.000 0.037 0.000 0.982 257 Q CA 1.335 57.167 55.803 0.049 0.000 0.850 257 Q CB -0.235 28.548 28.738 0.075 0.000 0.901 257 Q HN 0.589 nan 8.270 nan 0.000 0.422 258 W N 1.181 122.437 121.300 -0.074 0.000 2.418 258 W HA -0.177 4.484 4.660 0.002 0.000 0.292 258 W C 1.876 178.302 176.519 -0.155 0.000 1.213 258 W CA 1.388 58.652 57.345 -0.134 0.000 1.283 258 W CB -0.091 29.325 29.460 -0.072 0.000 1.119 258 W HN 0.341 nan 8.180 nan 0.000 0.542 259 Q N 0.808 120.576 119.800 -0.054 0.000 2.096 259 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 259 Q C 2.343 178.177 176.000 -0.277 0.000 0.982 259 Q CA 2.405 58.094 55.803 -0.191 0.000 0.850 259 Q CB -0.423 28.264 28.738 -0.085 0.000 0.901 259 Q HN 0.223 nan 8.270 nan 0.000 0.422 260 A N 0.666 123.351 122.820 -0.226 0.000 1.873 260 A HA -0.156 4.165 4.320 0.001 0.000 0.215 260 A C 2.005 179.342 177.584 -0.412 0.000 1.186 260 A CA 1.257 53.139 52.037 -0.258 0.000 0.616 260 A CB -0.654 18.239 19.000 -0.178 0.000 0.823 260 A HN 0.465 nan 8.150 nan 0.000 0.442 261 I N -0.564 119.734 120.570 -0.453 0.000 2.163 261 I HA -0.287 3.883 4.170 0.001 0.000 0.243 261 I C 2.593 178.321 176.117 -0.648 0.000 1.085 261 I CA 1.238 62.190 61.300 -0.581 0.000 1.347 261 I CB -0.229 37.425 38.000 -0.577 0.000 1.044 261 I HN 0.213 nan 8.210 nan 0.000 0.408 262 R N 0.453 120.513 120.500 -0.734 0.000 2.148 262 R HA -0.113 4.227 4.340 0.001 0.000 0.227 262 R C 2.271 178.364 176.300 -0.346 0.000 1.103 262 R CA 1.031 56.779 56.100 -0.586 0.000 0.983 262 R CB -0.746 29.175 30.300 -0.632 0.000 0.874 262 R HN 0.336 nan 8.270 nan 0.000 0.451 263 R N -0.060 120.227 120.500 -0.356 0.000 2.075 263 R HA -0.041 4.300 4.340 0.001 0.000 0.232 263 R C 2.377 178.513 176.300 -0.274 0.000 1.126 263 R CA 1.539 57.485 56.100 -0.257 0.000 0.963 263 R CB -0.913 29.218 30.300 -0.283 0.000 0.858 263 R HN 0.382 nan 8.270 nan 0.000 0.435 264 G N 0.739 109.179 108.800 -0.601 0.000 2.476 264 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 264 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 264 G C 1.290 176.032 174.900 -0.263 0.000 1.164 264 G CA 0.622 45.151 45.100 -0.951 0.000 0.768 264 G HN 0.161 nan 8.290 nan 0.000 0.560 265 R N -0.618 119.748 120.500 -0.224 0.000 2.103 265 R HA -0.124 4.216 4.340 0.001 0.000 0.242 265 R C 2.209 178.563 176.300 0.089 0.000 1.142 265 R CA 1.303 57.379 56.100 -0.040 0.000 0.960 265 R CB -1.081 29.141 30.300 -0.129 0.000 0.858 265 R HN 0.548 nan 8.270 nan 0.000 0.439 266 Y N 1.053 121.328 120.300 -0.041 0.000 2.181 266 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 266 Y C 2.410 178.394 175.900 0.140 0.000 1.146 266 Y CA 1.225 59.352 58.100 0.046 0.000 1.164 266 Y CB -0.092 38.372 38.460 0.007 0.000 0.982 266 Y HN -0.237 nan 8.280 nan 0.000 0.515 267 V N 0.170 120.240 119.914 0.259 0.000 2.261 267 V HA -0.307 3.814 4.120 0.001 0.000 0.246 267 V C 2.066 178.292 176.094 0.219 0.000 1.047 267 V CA 2.281 64.737 62.300 0.260 0.000 1.015 267 V CB -0.628 31.424 31.823 0.382 0.000 0.642 267 V HN 0.391 nan 8.190 nan 0.000 0.446 268 E N -0.616 119.759 120.200 0.292 0.000 2.097 268 E HA -0.292 4.059 4.350 0.001 0.000 0.196 268 E C 2.013 178.719 176.600 0.176 0.000 1.000 268 E CA 1.897 58.450 56.400 0.255 0.000 0.804 268 E CB -0.278 29.653 29.700 0.385 0.000 0.740 268 E HN 0.634 nan 8.360 nan 0.000 0.454 269 F N 1.982 121.982 119.950 0.083 0.000 2.084 269 F HA -0.138 4.390 4.527 0.001 0.000 0.296 269 F C 1.868 177.676 175.800 0.014 0.000 1.111 269 F CA 1.439 59.491 58.000 0.086 0.000 1.224 269 F CB -0.113 38.835 39.000 -0.087 0.000 0.991 269 F HN -0.113 nan 8.300 nan 0.000 0.471 270 N N 0.340 119.065 118.700 0.041 0.000 2.244 270 N HA -0.092 4.648 4.740 0.001 0.000 0.183 270 N C 1.788 177.245 175.510 -0.089 0.000 1.016 270 N CA 1.306 54.359 53.050 0.005 0.000 0.866 270 N CB -0.291 38.229 38.487 0.055 0.000 0.980 270 N HN 0.349 nan 8.380 nan 0.000 0.430 271 L N -0.712 120.454 121.223 -0.095 0.000 2.354 271 L HA 0.180 4.521 4.340 0.001 0.000 0.212 271 L C 1.415 178.144 176.870 -0.234 0.000 1.091 271 L CA 0.516 55.284 54.840 -0.121 0.000 0.828 271 L CB 0.038 42.056 42.059 -0.069 0.000 0.973 271 L HN 0.103 nan 8.230 nan 0.000 0.461 272 I N -2.261 118.083 120.570 -0.375 0.000 2.947 272 I HA -0.104 4.066 4.170 0.001 0.000 0.263 272 I C 1.587 177.247 176.117 -0.762 0.000 1.130 272 I CA 0.776 61.704 61.300 -0.621 0.000 1.448 272 I CB 0.116 37.605 38.000 -0.851 0.000 1.222 272 I HN 0.031 nan 8.210 nan 0.000 0.453 273 Y N -0.189 119.756 120.300 -0.591 0.000 2.462 273 Y HA 0.215 4.765 4.550 0.001 0.000 0.253 273 Y C 0.556 176.008 175.900 -0.746 0.000 1.095 273 Y CA -0.949 56.720 58.100 -0.719 0.000 1.283 273 Y CB -0.128 37.768 38.460 -0.940 0.000 1.138 273 Y HN -0.036 nan 8.280 nan 0.000 0.522 274 D N 1.115 121.136 120.400 -0.632 0.000 2.401 274 D HA 0.050 4.691 4.640 0.001 0.000 0.254 274 D C 1.137 177.451 176.300 0.024 0.000 1.192 274 D CA 0.257 54.170 54.000 -0.145 0.000 0.885 274 D CB 0.756 41.585 40.800 0.049 0.000 1.147 274 D HN 0.105 nan 8.370 nan 0.000 0.478 275 R N 2.738 123.346 120.500 0.180 0.000 2.090 275 R HA -0.002 4.339 4.340 0.001 0.000 0.228 275 R C 2.141 178.555 176.300 0.189 0.000 1.110 275 R CA 0.873 57.069 56.100 0.160 0.000 0.973 275 R CB -0.157 30.254 30.300 0.185 0.000 0.869 275 R HN 0.577 nan 8.270 nan 0.000 0.440 276 G N 0.590 109.522 108.800 0.220 0.000 2.446 276 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 276 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 276 G C 1.372 176.404 174.900 0.220 0.000 1.168 276 G CA 1.381 46.623 45.100 0.236 0.000 0.771 276 G HN 0.229 nan 8.290 nan 0.000 0.551 277 T N 0.779 115.425 114.554 0.154 0.000 2.708 277 T HA -0.144 4.207 4.350 0.001 0.000 0.266 277 T C 2.492 177.234 174.700 0.071 0.000 1.037 277 T CA 1.732 63.889 62.100 0.094 0.000 1.146 277 T CB -0.269 68.629 68.868 0.051 0.000 0.865 277 T HN 0.377 nan 8.240 nan 0.000 0.435 278 Q N -0.220 119.618 119.800 0.063 0.000 2.061 278 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 278 Q C 2.011 178.059 176.000 0.081 0.000 0.984 278 Q CA 1.550 57.374 55.803 0.036 0.000 0.846 278 Q CB -0.366 28.380 28.738 0.012 0.000 0.902 278 Q HN 0.459 nan 8.270 nan 0.000 0.421 279 F N 0.651 120.604 119.950 0.006 0.000 2.046 279 F HA -0.172 4.356 4.527 0.001 0.000 0.297 279 F C 2.100 177.914 175.800 0.024 0.000 1.123 279 F CA 1.941 59.954 58.000 0.021 0.000 1.199 279 F CB -0.942 38.111 39.000 0.088 0.000 0.972 279 F HN 0.069 nan 8.300 nan 0.000 0.474 280 G N 0.564 109.409 108.800 0.075 0.000 2.459 280 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 280 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 280 G C 1.797 176.624 174.900 -0.122 0.000 1.183 280 G CA 1.111 46.183 45.100 -0.046 0.000 0.776 280 G HN 0.439 nan 8.290 nan 0.000 0.552 281 L N -0.425 120.752 121.223 -0.077 0.000 2.349 281 L HA -0.010 4.331 4.340 0.001 0.000 0.220 281 L C 2.781 179.583 176.870 -0.113 0.000 1.130 281 L CA 0.831 55.617 54.840 -0.089 0.000 0.791 281 L CB -0.089 41.931 42.059 -0.065 0.000 0.918 281 L HN 0.206 nan 8.230 nan 0.000 0.444 282 R N -1.504 118.903 120.500 -0.155 0.000 2.476 282 R HA 0.074 4.415 4.340 0.001 0.000 0.276 282 R C 0.716 176.875 176.300 -0.235 0.000 0.941 282 R CA 0.079 56.083 56.100 -0.160 0.000 1.088 282 R CB 0.578 30.804 30.300 -0.124 0.000 1.216 282 R HN 0.128 nan 8.270 nan 0.000 0.533 283 T N 1.496 115.844 114.554 -0.342 0.000 2.728 283 T HA 0.303 4.653 4.350 0.001 0.000 0.296 283 T C -2.523 172.091 174.700 -0.144 0.000 0.940 283 T CA -2.276 59.635 62.100 -0.316 0.000 1.013 283 T CB 1.127 69.681 68.868 -0.524 0.000 0.912 283 T HN -0.188 nan 8.240 nan 0.000 0.484 284 P HA 0.131 nan 4.420 nan 0.000 0.261 284 P C 1.200 178.495 177.300 -0.009 0.000 1.158 284 P CA 1.546 64.627 63.100 -0.031 0.000 0.758 284 P CB 0.003 31.703 31.700 0.001 0.000 0.763 285 G N 2.056 110.849 108.800 -0.012 0.000 2.304 285 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 285 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 285 G C 0.440 175.346 174.900 0.009 0.000 1.014 285 G CA 0.333 45.444 45.100 0.018 0.000 0.619 285 G HN 0.872 nan 8.290 nan 0.000 0.525 286 S N 0.022 115.697 115.700 -0.041 0.000 2.554 286 S HA 0.256 4.726 4.470 0.001 0.000 0.290 286 S C 0.431 174.801 174.600 -0.383 0.000 1.309 286 S CA 0.595 58.689 58.200 -0.176 0.000 1.047 286 S CB 1.003 64.111 63.200 -0.153 0.000 0.828 286 S HN 0.746 nan 8.310 nan 0.000 0.509 287 R N 2.284 122.275 120.500 -0.849 0.000 2.248 287 R HA 0.281 4.622 4.340 0.001 0.000 0.337 287 R C 1.030 177.065 176.300 -0.442 0.000 1.085 287 R CA -0.332 55.333 56.100 -0.725 0.000 0.934 287 R CB 0.022 29.598 30.300 -1.208 0.000 1.034 287 R HN 0.689 nan 8.270 nan 0.000 0.465 288 V N 3.688 123.443 119.914 -0.266 0.000 2.282 288 V HA -0.289 3.832 4.120 0.001 0.000 0.249 288 V C 1.984 177.987 176.094 -0.152 0.000 1.057 288 V CA 1.712 63.910 62.300 -0.171 0.000 1.032 288 V CB -0.363 31.389 31.823 -0.119 0.000 0.645 288 V HN 0.754 nan 8.190 nan 0.000 0.447 289 E N 0.348 120.453 120.200 -0.159 0.000 2.130 289 E HA -0.180 4.171 4.350 0.001 0.000 0.196 289 E C 2.464 178.998 176.600 -0.110 0.000 0.998 289 E CA 1.781 58.113 56.400 -0.113 0.000 0.806 289 E CB -0.374 29.268 29.700 -0.096 0.000 0.738 289 E HN 0.647 nan 8.360 nan 0.000 0.459 290 S N 0.563 116.147 115.700 -0.194 0.000 2.357 290 S HA -0.073 4.398 4.470 0.001 0.000 0.221 290 S C 2.080 176.642 174.600 -0.063 0.000 1.031 290 S CA 0.560 58.677 58.200 -0.140 0.000 0.982 290 S CB -0.149 62.887 63.200 -0.274 0.000 0.853 290 S HN 0.100 nan 8.310 nan 0.000 0.458 291 I N 1.282 121.794 120.570 -0.098 0.000 2.264 291 I HA -0.116 4.055 4.170 0.001 0.000 0.248 291 I C 1.522 177.648 176.117 0.015 0.000 1.111 291 I CA 1.079 62.365 61.300 -0.023 0.000 1.382 291 I CB -0.269 37.704 38.000 -0.045 0.000 1.060 291 I HN 0.195 nan 8.210 nan 0.000 0.418 292 L N -0.140 121.079 121.223 -0.008 0.000 2.592 292 L HA 0.066 4.407 4.340 0.001 0.000 0.227 292 L C 1.924 178.820 176.870 0.044 0.000 1.127 292 L CA 0.575 55.426 54.840 0.019 0.000 0.884 292 L CB -0.680 41.374 42.059 -0.008 0.000 1.065 292 L HN 0.352 nan 8.230 nan 0.000 0.457 293 M N -1.586 118.042 119.600 0.047 0.000 2.629 293 M HA -0.060 4.420 4.480 0.001 0.000 0.257 293 M C 2.061 178.442 176.300 0.136 0.000 1.071 293 M CA 1.802 57.147 55.300 0.074 0.000 1.077 293 M CB -1.304 31.340 32.600 0.074 0.000 1.423 293 M HN 0.195 nan 8.290 nan 0.000 0.508 294 S N 0.347 116.144 115.700 0.161 0.000 2.447 294 S HA 0.087 4.558 4.470 0.001 0.000 0.233 294 S C 0.787 175.605 174.600 0.364 0.000 1.006 294 S CA -0.040 58.314 58.200 0.257 0.000 0.957 294 S CB -0.814 62.528 63.200 0.237 0.000 0.773 294 S HN 0.632 nan 8.310 nan 0.000 0.507 295 L N 3.261 124.614 121.223 0.217 0.000 2.349 295 L HA 0.403 4.744 4.340 0.001 0.000 0.275 295 L C -1.970 174.878 176.870 -0.037 0.000 1.115 295 L CA -2.360 52.569 54.840 0.148 0.000 0.820 295 L CB 0.397 42.508 42.059 0.088 0.000 1.135 295 L HN 0.130 nan 8.230 nan 0.000 0.445 296 P HA -0.014 nan 4.420 nan 0.000 0.272 296 P C 0.073 177.185 177.300 -0.313 0.000 1.240 296 P CA -0.276 62.444 63.100 -0.634 0.000 0.791 296 P CB 0.940 32.191 31.700 -0.748 0.000 0.978 297 E N -0.384 119.609 120.200 -0.345 0.000 2.208 297 E HA -0.121 4.230 4.350 0.001 0.000 0.193 297 E C -0.008 176.226 176.600 -0.610 0.000 0.988 297 E CA 0.906 57.036 56.400 -0.450 0.000 0.828 297 E CB 0.187 29.567 29.700 -0.533 0.000 0.763 297 E HN 0.498 nan 8.360 nan 0.000 0.478 298 H N -1.725 117.280 119.070 -0.108 0.000 2.930 298 H HA 0.646 5.202 4.556 0.001 0.000 0.371 298 H C -0.965 174.279 175.328 -0.139 0.000 1.169 298 H CA -0.357 55.641 56.048 -0.084 0.000 1.157 298 H CB 1.913 31.631 29.762 -0.073 0.000 1.789 298 H HN 0.069 nan 8.280 nan 0.000 0.547 299 A N 1.093 123.925 122.820 0.020 0.000 2.609 299 A HA 0.685 5.006 4.320 0.001 0.000 0.291 299 A C -1.083 176.374 177.584 -0.212 0.000 1.096 299 A CA -0.598 51.319 52.037 -0.200 0.000 0.684 299 A CB 1.874 20.667 19.000 -0.346 0.000 1.282 299 A HN 0.501 nan 8.150 nan 0.000 0.412 300 S N -0.029 115.400 115.700 -0.452 0.000 2.570 300 S HA 0.752 5.223 4.470 0.001 0.000 0.286 300 S C -1.604 172.656 174.600 -0.568 0.000 1.099 300 S CA -0.378 57.662 58.200 -0.267 0.000 0.913 300 S CB 1.004 64.114 63.200 -0.151 0.000 1.085 300 S HN 0.544 nan 8.310 nan 0.000 0.480 301 W N 2.675 123.962 121.300 -0.021 0.000 2.475 301 W HA 0.494 5.154 4.660 0.001 0.000 0.320 301 W C -1.546 174.982 176.519 0.016 0.000 1.022 301 W CA -0.586 56.754 57.345 -0.009 0.000 1.240 301 W CB 1.292 30.759 29.460 0.012 0.000 1.328 301 W HN 0.311 nan 8.180 nan 0.000 0.439 302 L N 3.210 124.524 121.223 0.151 0.000 2.322 302 L HA 0.286 4.627 4.340 0.001 0.000 0.279 302 L C -0.132 176.869 176.870 0.219 0.000 1.036 302 L CA -0.923 54.020 54.840 0.172 0.000 0.807 302 L CB 0.574 42.700 42.059 0.111 0.000 1.226 302 L HN 0.203 nan 8.230 nan 0.000 0.433 303 Y N 3.975 124.345 120.300 0.116 0.000 2.605 303 Y HA 0.064 4.614 4.550 0.001 0.000 0.336 303 Y C 1.021 176.969 175.900 0.080 0.000 1.111 303 Y CA -0.140 58.017 58.100 0.094 0.000 1.422 303 Y CB -0.177 38.328 38.460 0.074 0.000 1.193 303 Y HN 0.772 nan 8.280 nan 0.000 0.526 304 N N 3.483 121.874 118.700 -0.515 0.000 2.725 304 N HA -0.300 4.441 4.740 0.001 0.000 0.251 304 N C -1.120 174.157 175.510 -0.388 0.000 1.031 304 N CA 0.958 53.677 53.050 -0.552 0.000 0.720 304 N CB -1.450 36.494 38.487 -0.904 0.000 0.930 304 N HN 0.811 nan 8.380 nan 0.000 0.543 305 H N 1.630 120.463 119.070 -0.395 0.000 2.646 305 H HA 0.224 4.781 4.556 0.002 0.000 0.325 305 H C -0.526 174.381 175.328 -0.702 0.000 1.075 305 H CA 0.410 56.260 56.048 -0.331 0.000 1.421 305 H CB 0.447 30.149 29.762 -0.100 0.000 1.461 305 H HN 0.358 nan 8.280 nan 0.000 0.525 306 H N 4.013 122.810 119.070 -0.455 0.000 2.689 306 H HA 0.208 4.765 4.556 0.001 0.000 0.346 306 H C -2.378 172.750 175.328 -0.334 0.000 1.037 306 H CA -1.210 54.701 56.048 -0.229 0.000 1.234 306 H CB 1.223 30.916 29.762 -0.114 0.000 1.572 306 H HN 0.488 nan 8.280 nan 0.000 0.524 307 P HA 0.301 nan 4.420 nan 0.000 0.268 307 P C 0.255 177.495 177.300 -0.099 0.000 1.205 307 P CA -0.677 62.349 63.100 -0.123 0.000 0.771 307 P CB 0.679 32.240 31.700 -0.230 0.000 0.858 308 A N 4.001 126.760 122.820 -0.101 0.000 2.555 308 A HA 0.314 4.635 4.320 0.001 0.000 0.233 308 A C -1.947 175.600 177.584 -0.060 0.000 1.060 308 A CA -0.818 51.179 52.037 -0.065 0.000 0.759 308 A CB -1.329 17.641 19.000 -0.050 0.000 0.995 308 A HN 0.531 nan 8.150 nan 0.000 0.506 309 P HA 0.379 nan 4.420 nan 0.000 0.274 309 P C 1.071 178.351 177.300 -0.034 0.000 1.231 309 P CA 1.078 64.156 63.100 -0.035 0.000 0.790 309 P CB 0.791 32.474 31.700 -0.028 0.000 0.951 310 G N 0.850 109.632 108.800 -0.030 0.000 2.228 310 G HA2 -0.295 3.666 3.960 0.001 0.000 0.270 310 G HA3 -0.295 3.666 3.960 0.001 0.000 0.270 310 G C 0.539 175.420 174.900 -0.032 0.000 0.976 310 G CA 0.700 45.785 45.100 -0.025 0.000 0.636 310 G HN 0.865 nan 8.290 nan 0.000 0.542 311 S N -0.511 115.157 115.700 -0.053 0.000 2.580 311 S HA 0.430 4.901 4.470 0.001 0.000 0.266 311 S C 1.454 176.006 174.600 -0.080 0.000 1.354 311 S CA 0.579 58.737 58.200 -0.070 0.000 1.008 311 S CB 0.929 64.057 63.200 -0.120 0.000 0.898 311 S HN 0.499 nan 8.310 nan 0.000 0.555 312 R N 0.795 121.260 120.500 -0.058 0.000 2.096 312 R HA -0.105 4.236 4.340 0.001 0.000 0.235 312 R C 2.245 178.412 176.300 -0.221 0.000 1.127 312 R CA 1.882 57.954 56.100 -0.046 0.000 0.968 312 R CB -0.476 29.906 30.300 0.137 0.000 0.861 312 R HN 0.737 nan 8.270 nan 0.000 0.440 313 E N 0.682 120.586 120.200 -0.492 0.000 2.038 313 E HA -0.192 4.158 4.350 0.001 0.000 0.195 313 E C 1.983 178.352 176.600 -0.385 0.000 1.000 313 E CA 1.665 57.471 56.400 -0.990 0.000 0.803 313 E CB -0.287 28.402 29.700 -1.684 0.000 0.750 313 E HN 0.381 nan 8.360 nan 0.000 0.448 314 A N 1.020 123.693 122.820 -0.246 0.000 1.972 314 A HA -0.224 4.097 4.320 0.001 0.000 0.219 314 A C 1.848 179.420 177.584 -0.020 0.000 1.169 314 A CA 1.486 53.480 52.037 -0.071 0.000 0.635 314 A CB -0.325 18.639 19.000 -0.060 0.000 0.810 314 A HN 0.070 nan 8.150 nan 0.000 0.446 315 K N -0.944 119.431 120.400 -0.041 0.000 2.211 315 K HA -0.062 4.259 4.320 0.001 0.000 0.203 315 K C 1.822 178.444 176.600 0.037 0.000 1.050 315 K CA 1.088 57.375 56.287 -0.001 0.000 0.945 315 K CB -0.279 32.218 32.500 -0.006 0.000 0.732 315 K HN 0.445 nan 8.250 nan 0.000 0.451 316 L N 1.347 122.598 121.223 0.046 0.000 2.044 316 L HA -0.090 4.250 4.340 0.001 0.000 0.205 316 L C 1.876 178.825 176.870 0.132 0.000 1.075 316 L CA 1.448 56.355 54.840 0.111 0.000 0.747 316 L CB -0.380 41.785 42.059 0.176 0.000 0.903 316 L HN 0.056 nan 8.230 nan 0.000 0.435 317 L N -0.652 120.662 121.223 0.151 0.000 2.131 317 L HA -0.201 4.140 4.340 0.001 0.000 0.210 317 L C 2.450 179.377 176.870 0.095 0.000 1.092 317 L CA 1.247 56.170 54.840 0.138 0.000 0.759 317 L CB -0.741 41.415 42.059 0.163 0.000 0.903 317 L HN 0.382 nan 8.230 nan 0.000 0.435 318 E N -0.149 120.095 120.200 0.073 0.000 2.085 318 E HA -0.204 4.147 4.350 0.001 0.000 0.194 318 E C 2.183 178.823 176.600 0.067 0.000 0.994 318 E CA 1.357 57.790 56.400 0.055 0.000 0.801 318 E CB -0.010 29.710 29.700 0.034 0.000 0.743 318 E HN 0.283 nan 8.360 nan 0.000 0.453 319 V N -0.071 119.899 119.914 0.095 0.000 3.052 319 V HA -0.091 4.029 4.120 0.001 0.000 0.254 319 V C 2.051 178.231 176.094 0.143 0.000 1.100 319 V CA 1.420 63.796 62.300 0.126 0.000 1.112 319 V CB 0.320 32.267 31.823 0.206 0.000 0.738 319 V HN 0.260 nan 8.190 nan 0.000 0.469 320 T N -0.180 114.447 114.554 0.121 0.000 3.044 320 T HA -0.074 4.276 4.350 0.001 0.000 0.255 320 T C 1.998 176.764 174.700 0.110 0.000 1.073 320 T CA 1.588 63.752 62.100 0.108 0.000 1.125 320 T CB -0.017 68.899 68.868 0.079 0.000 0.908 320 T HN 0.754 nan 8.240 nan 0.000 0.480 321 T N -0.994 113.621 114.554 0.102 0.000 2.894 321 T HA 0.171 4.522 4.350 0.001 0.000 0.258 321 T C 1.020 175.782 174.700 0.102 0.000 1.043 321 T CA 0.463 62.630 62.100 0.112 0.000 1.141 321 T CB 0.016 68.935 68.868 0.084 0.000 0.873 321 T HN 0.170 nan 8.240 nan 0.000 0.449 322 K N 2.689 123.133 120.400 0.074 0.000 2.530 322 K HA 0.445 4.765 4.320 0.001 0.000 0.230 322 K C -3.122 173.510 176.600 0.054 0.000 1.002 322 K CA -2.506 53.810 56.287 0.048 0.000 1.014 322 K CB 1.354 33.868 32.500 0.022 0.000 1.286 322 K HN 0.080 nan 8.250 nan 0.000 0.480 323 P HA 0.014 nan 4.420 nan 0.000 0.268 323 P C -0.953 176.366 177.300 0.031 0.000 1.205 323 P CA -0.044 63.120 63.100 0.106 0.000 0.771 323 P CB 0.670 32.453 31.700 0.138 0.000 0.858 324 R N 1.036 121.522 120.500 -0.022 0.000 3.055 324 R HA 0.674 5.015 4.340 0.001 0.000 0.231 324 R C -0.401 175.683 176.300 -0.360 0.000 1.443 324 R CA -0.961 54.997 56.100 -0.237 0.000 1.063 324 R CB 0.772 30.825 30.300 -0.411 0.000 1.514 324 R HN 0.188 nan 8.270 nan 0.000 0.510 325 E N -0.749 119.148 120.200 -0.505 0.000 2.222 325 E HA 0.199 4.550 4.350 0.001 0.000 0.267 325 E C -0.615 175.554 176.600 -0.719 0.000 0.963 325 E CA -0.427 55.738 56.400 -0.393 0.000 0.837 325 E CB 1.280 30.907 29.700 -0.121 0.000 1.183 325 E HN 0.728 nan 8.360 nan 0.000 0.403 326 W N -0.176 121.095 121.300 -0.048 0.000 2.121 326 W HA 0.271 4.932 4.660 0.001 0.000 0.275 326 W C 0.365 176.937 176.519 0.088 0.000 0.903 326 W CA -0.076 57.274 57.345 0.009 0.000 1.253 326 W CB 0.669 30.101 29.460 -0.047 0.000 1.016 326 W HN 0.170 nan 8.180 nan 0.000 0.537 327 V N 1.928 122.004 119.914 0.269 0.000 3.211 327 V HA 0.530 4.650 4.120 0.001 0.000 0.319 327 V C -0.011 176.154 176.094 0.118 0.000 1.096 327 V CA -0.493 61.927 62.300 0.200 0.000 1.029 327 V CB 1.660 33.590 31.823 0.177 0.000 1.137 327 V HN -0.305 nan 8.190 nan 0.000 0.453 328 K N 0.000 120.449 120.400 0.082 0.000 2.780 328 K HA 0.000 4.321 4.320 0.001 0.000 0.191 328 K CA 0.000 56.322 56.287 0.058 0.000 0.838 328 K CB 0.000 32.532 32.500 0.053 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543