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 3fk4_1_A DATA FIRST_RESID 3 DATA SEQUENCE GIIATYLIHD DSHNLEKKAE QIALGLTIGX XXXXXXXXXE QLKQHKGNVI DATA SEQUENCE HVEELAEHEH TNSYLRKKVK RGIIKIEYPL LNFSPDLPAI LTTTFGKLSL DATA SEQUENCE DGEVKLIDLT FSDELKKHFP GPKFGIDGIR NLLQVHDRPL LMSIFKGMIG DATA SEQUENCE RNIGYLKTQL RDQAIGGVDI VKDDEILFEN ALTPLTKRIV SGKEVLQSVY DATA SEQUENCE ETYGHKTLYA VNLTGRTFDL KENAKRAVQA GADILLFNVF AYGLDVLQSL DATA SEQUENCE AEDDEIPVPI MAHPAVSGAY SASKLYGVSS PLLLGKLLRY AGADFSLFPS DATA SEQUENCE PYXXXXXXKE EALAISKYLT EDDASFKKSF SVPSAGIHPG FVPFIVRDFG DATA SEQUENCE KDVVINAGGG IHGHPNGAQG GGKAFRTAID ATLQNKPLHE VDDINLHSAL DATA SEQUENCE QIWG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 3 G C 0.000 175.046 174.900 0.243 0.000 0.946 3 G CA 0.000 45.216 45.100 0.193 0.000 0.502 4 I N 0.829 121.554 120.570 0.258 0.000 2.722 4 I HA 0.618 4.792 4.170 0.007 0.000 0.295 4 I C -1.491 174.700 176.117 0.123 0.000 1.161 4 I CA -1.219 60.142 61.300 0.102 0.000 1.032 4 I CB 2.333 40.252 38.000 -0.136 0.000 1.244 4 I HN 0.323 nan 8.210 nan 0.000 0.421 5 I N 6.743 127.350 120.570 0.062 0.000 2.355 5 I HA 0.503 4.677 4.170 0.007 0.000 0.288 5 I C 0.087 176.196 176.117 -0.013 0.000 0.999 5 I CA -0.428 60.904 61.300 0.054 0.000 1.163 5 I CB 1.731 39.757 38.000 0.042 0.000 1.316 5 I HN 0.581 nan 8.210 nan 0.000 0.454 6 A N 4.585 127.399 122.820 -0.011 0.000 2.290 6 A HA 0.687 5.011 4.320 0.007 0.000 0.310 6 A C -0.117 177.219 177.584 -0.413 0.000 1.202 6 A CA -0.332 51.544 52.037 -0.269 0.000 0.837 6 A CB 0.585 19.399 19.000 -0.310 0.000 1.139 6 A HN 0.629 nan 8.150 nan 0.000 0.509 7 T N 3.096 117.388 114.554 -0.437 0.000 2.756 7 T HA 0.528 4.882 4.350 0.007 0.000 0.290 7 T C -1.094 173.391 174.700 -0.358 0.000 0.985 7 T CA 0.303 62.238 62.100 -0.276 0.000 0.955 7 T CB -0.074 68.715 68.868 -0.133 0.000 0.930 7 T HN 0.426 nan 8.240 nan 0.000 0.451 8 Y N 2.097 122.408 120.300 0.017 0.000 2.446 8 Y HA 0.585 5.139 4.550 0.007 0.000 0.338 8 Y C -0.067 175.839 175.900 0.010 0.000 1.055 8 Y CA -1.581 56.529 58.100 0.017 0.000 1.101 8 Y CB 1.139 39.642 38.460 0.072 0.000 1.221 8 Y HN 0.286 nan 8.280 nan 0.000 0.460 9 L N 5.430 126.758 121.223 0.174 0.000 2.294 9 L HA 0.550 4.894 4.340 0.007 0.000 0.283 9 L C -1.137 175.799 176.870 0.111 0.000 1.015 9 L CA -0.463 54.429 54.840 0.087 0.000 0.831 9 L CB 0.539 42.633 42.059 0.057 0.000 1.217 9 L HN 0.789 nan 8.230 nan 0.000 0.420 10 I N 3.748 124.340 120.570 0.038 0.000 2.530 10 I HA 0.347 4.521 4.170 0.007 0.000 0.297 10 I C -0.974 175.093 176.117 -0.083 0.000 1.011 10 I CA -0.680 60.645 61.300 0.043 0.000 1.107 10 I CB 1.842 39.855 38.000 0.022 0.000 1.285 10 I HN 0.635 nan 8.210 nan 0.000 0.436 11 H N 4.348 123.378 119.070 -0.067 0.000 2.572 11 H HA 0.247 4.807 4.556 0.007 0.000 0.248 11 H C -1.015 174.254 175.328 -0.100 0.000 1.397 11 H CA -0.532 55.459 56.048 -0.095 0.000 1.319 11 H CB 0.084 29.790 29.762 -0.093 0.000 1.452 11 H HN 0.399 nan 8.280 nan 0.000 0.535 12 D N 1.716 122.068 120.400 -0.080 0.000 2.382 12 D HA -0.069 4.575 4.640 0.007 0.000 0.259 12 D C 0.864 177.035 176.300 -0.214 0.000 1.224 12 D CA 0.002 53.935 54.000 -0.112 0.000 0.894 12 D CB 0.775 41.503 40.800 -0.119 0.000 1.127 12 D HN 0.599 nan 8.370 nan 0.000 0.487 13 D N 1.245 121.570 120.400 -0.125 0.000 2.355 13 D HA -0.134 4.510 4.640 0.007 0.000 0.218 13 D C 1.060 177.338 176.300 -0.037 0.000 1.004 13 D CA 0.284 54.213 54.000 -0.118 0.000 0.880 13 D CB -0.044 40.752 40.800 -0.007 0.000 0.911 13 D HN 0.323 nan 8.370 nan 0.000 0.528 14 S N -0.362 115.321 115.700 -0.028 0.000 2.548 14 S HA -0.077 4.397 4.470 0.007 0.000 0.215 14 S C 0.744 175.441 174.600 0.162 0.000 0.976 14 S CA -0.238 58.011 58.200 0.082 0.000 0.908 14 S CB -0.783 62.439 63.200 0.036 0.000 0.781 14 S HN 0.324 nan 8.310 nan 0.000 0.519 15 H N 0.944 120.010 119.070 -0.006 0.000 2.861 15 H HA -0.126 4.434 4.556 0.007 0.000 0.289 15 H C -0.356 174.961 175.328 -0.017 0.000 1.176 15 H CA 0.984 57.024 56.048 -0.013 0.000 1.146 15 H CB -1.905 27.851 29.762 -0.009 0.000 1.330 15 H HN 0.500 nan 8.280 nan 0.000 0.379 16 N N 0.848 119.576 118.700 0.046 0.000 2.790 16 N HA 0.147 4.891 4.740 0.007 0.000 0.256 16 N C 1.156 176.660 175.510 -0.009 0.000 1.409 16 N CA -0.292 52.771 53.050 0.022 0.000 0.799 16 N CB 0.261 38.763 38.487 0.024 0.000 1.170 16 N HN 0.206 nan 8.380 nan 0.000 0.507 17 L N 0.545 121.753 121.223 -0.024 0.000 2.043 17 L HA -0.185 4.159 4.340 0.007 0.000 0.212 17 L C 1.951 178.800 176.870 -0.034 0.000 1.075 17 L CA 1.122 55.939 54.840 -0.039 0.000 0.752 17 L CB -0.069 41.958 42.059 -0.052 0.000 0.891 17 L HN 0.360 nan 8.230 nan 0.000 0.432 18 E N 0.462 120.643 120.200 -0.031 0.000 2.023 18 E HA -0.264 4.090 4.350 0.007 0.000 0.196 18 E C 2.065 178.653 176.600 -0.021 0.000 1.003 18 E CA 1.400 57.782 56.400 -0.030 0.000 0.809 18 E CB -0.254 29.430 29.700 -0.026 0.000 0.755 18 E HN 0.407 nan 8.360 nan 0.000 0.449 19 K N 0.992 121.383 120.400 -0.014 0.000 2.032 19 K HA -0.211 4.113 4.320 0.007 0.000 0.209 19 K C 2.176 178.768 176.600 -0.013 0.000 1.048 19 K CA 1.721 58.003 56.287 -0.010 0.000 0.927 19 K CB -0.026 32.472 32.500 -0.003 0.000 0.712 19 K HN -0.164 nan 8.250 nan 0.000 0.441 20 K N 0.696 121.086 120.400 -0.016 0.000 2.032 20 K HA -0.099 4.225 4.320 0.007 0.000 0.209 20 K C 1.781 178.366 176.600 -0.026 0.000 1.048 20 K CA 1.740 58.014 56.287 -0.022 0.000 0.927 20 K CB -0.652 31.831 32.500 -0.027 0.000 0.712 20 K HN 0.276 nan 8.250 nan 0.000 0.441 21 A N 0.933 123.739 122.820 -0.023 0.000 1.917 21 A HA -0.194 4.130 4.320 0.007 0.000 0.219 21 A C 2.077 179.651 177.584 -0.016 0.000 1.182 21 A CA 1.956 53.983 52.037 -0.016 0.000 0.633 21 A CB -0.609 18.383 19.000 -0.013 0.000 0.819 21 A HN 0.378 nan 8.150 nan 0.000 0.448 22 E N -0.258 119.933 120.200 -0.016 0.000 2.150 22 E HA -0.158 4.196 4.350 0.007 0.000 0.193 22 E C 2.192 178.787 176.600 -0.009 0.000 0.985 22 E CA 1.103 57.496 56.400 -0.013 0.000 0.814 22 E CB -0.287 29.407 29.700 -0.010 0.000 0.752 22 E HN 0.794 nan 8.360 nan 0.000 0.466 23 Q N -0.167 119.627 119.800 -0.010 0.000 2.123 23 Q HA -0.027 4.317 4.340 0.007 0.000 0.199 23 Q C 2.312 178.309 176.000 -0.004 0.000 0.966 23 Q CA 0.817 56.616 55.803 -0.006 0.000 0.845 23 Q CB 0.049 28.781 28.738 -0.009 0.000 0.907 23 Q HN 0.297 nan 8.270 nan 0.000 0.439 24 I N 0.460 121.020 120.570 -0.016 0.000 2.202 24 I HA -0.230 3.944 4.170 0.007 0.000 0.242 24 I C 2.422 178.556 176.117 0.028 0.000 1.091 24 I CA 0.831 62.123 61.300 -0.014 0.000 1.368 24 I CB -0.427 37.529 38.000 -0.074 0.000 1.058 24 I HN 0.138 nan 8.210 nan 0.000 0.410 25 A N 0.891 123.710 122.820 -0.001 0.000 1.940 25 A HA -0.180 4.144 4.320 0.007 0.000 0.219 25 A C 2.315 179.906 177.584 0.011 0.000 1.176 25 A CA 1.627 53.645 52.037 -0.032 0.000 0.631 25 A CB -0.716 18.250 19.000 -0.056 0.000 0.814 25 A HN 0.395 nan 8.150 nan 0.000 0.446 26 L N -1.490 119.746 121.223 0.021 0.000 2.102 26 L HA 0.025 4.369 4.340 0.007 0.000 0.202 26 L C 2.845 179.747 176.870 0.053 0.000 1.076 26 L CA 0.841 55.702 54.840 0.035 0.000 0.761 26 L CB -0.763 41.309 42.059 0.022 0.000 0.921 26 L HN 0.471 nan 8.230 nan 0.000 0.444 27 G N 0.123 108.949 108.800 0.044 0.000 2.450 27 G HA2 -0.210 3.755 3.960 0.007 0.000 0.220 27 G HA3 -0.210 3.755 3.960 0.007 0.000 0.220 27 G C 1.438 176.381 174.900 0.071 0.000 1.130 27 G CA 0.534 45.659 45.100 0.043 0.000 0.760 27 G HN 0.269 nan 8.290 nan 0.000 0.557 28 L N 0.970 122.268 121.223 0.124 0.000 2.592 28 L HA 0.194 4.538 4.340 0.007 0.000 0.227 28 L C 2.102 179.109 176.870 0.229 0.000 1.127 28 L CA 0.735 55.685 54.840 0.184 0.000 0.884 28 L CB -0.129 42.113 42.059 0.305 0.000 1.065 28 L HN 0.435 nan 8.230 nan 0.000 0.457 29 T N -2.925 111.737 114.554 0.180 0.000 2.614 29 T HA 0.159 4.513 4.350 0.007 0.000 0.163 29 T C 1.350 176.118 174.700 0.113 0.000 0.806 29 T CA -0.013 62.197 62.100 0.182 0.000 1.020 29 T CB -0.309 68.674 68.868 0.192 0.000 2.539 29 T HN 0.090 nan 8.240 nan 0.000 0.380 30 I N 0.216 120.844 120.570 0.097 0.000 3.578 30 I HA 0.536 4.710 4.170 0.007 0.000 0.295 30 I C 1.234 177.377 176.117 0.043 0.000 1.280 30 I CA 0.152 61.491 61.300 0.064 0.000 1.347 30 I CB -1.184 36.858 38.000 0.071 0.000 1.051 30 I HN 0.923 nan 8.210 nan 0.000 0.460 43 Q N 1.000 120.826 119.800 0.042 0.000 2.541 43 Q HA 0.003 4.347 4.340 0.007 0.000 0.215 43 Q C 1.817 177.880 176.000 0.106 0.000 0.977 43 Q CA 0.516 56.355 55.803 0.060 0.000 0.934 43 Q CB 0.195 28.968 28.738 0.058 0.000 0.988 43 Q HN 0.166 nan 8.270 nan 0.000 0.521 44 L N 0.053 121.332 121.223 0.093 0.000 2.354 44 L HA 0.001 4.345 4.340 0.007 0.000 0.212 44 L C 1.830 178.776 176.870 0.126 0.000 1.091 44 L CA 1.167 56.084 54.840 0.129 0.000 0.828 44 L CB -0.020 42.084 42.059 0.076 0.000 0.973 44 L HN -0.038 nan 8.230 nan 0.000 0.461 45 K N -0.685 119.757 120.400 0.070 0.000 2.281 45 K HA -0.260 4.064 4.320 0.007 0.000 0.203 45 K C 1.882 178.496 176.600 0.023 0.000 1.046 45 K CA 1.270 57.583 56.287 0.044 0.000 0.938 45 K CB -0.104 32.410 32.500 0.023 0.000 0.737 45 K HN 0.427 nan 8.250 nan 0.000 0.458 46 Q N 0.165 119.967 119.800 0.004 0.000 2.291 46 Q HA -0.169 4.175 4.340 0.007 0.000 0.206 46 Q C 0.541 176.377 176.000 -0.274 0.000 0.976 46 Q CA 1.436 57.161 55.803 -0.130 0.000 0.875 46 Q CB 0.131 28.766 28.738 -0.172 0.000 0.927 46 Q HN 0.514 nan 8.270 nan 0.000 0.450 47 H N -1.238 117.851 119.070 0.032 0.000 2.755 47 H HA 0.260 4.820 4.556 0.007 0.000 0.273 47 H C -0.539 174.828 175.328 0.065 0.000 1.055 47 H CA -0.323 55.756 56.048 0.052 0.000 1.191 47 H CB 0.590 30.384 29.762 0.053 0.000 1.536 47 H HN -0.050 nan 8.280 nan 0.000 0.529 48 K N 1.461 121.933 120.400 0.120 0.000 2.401 48 K HA 0.171 4.495 4.320 0.007 0.000 0.278 48 K C 0.422 177.050 176.600 0.047 0.000 1.018 48 K CA -0.161 56.175 56.287 0.081 0.000 0.981 48 K CB 0.518 33.047 32.500 0.048 0.000 0.933 48 K HN 0.331 nan 8.250 nan 0.000 0.477 49 G N 3.153 111.966 108.800 0.022 0.000 2.444 49 G HA2 0.138 4.102 3.960 0.007 0.000 0.268 49 G HA3 0.138 4.102 3.960 0.007 0.000 0.268 49 G C -0.917 173.926 174.900 -0.095 0.000 1.203 49 G CA -0.640 44.404 45.100 -0.093 0.000 0.835 49 G HN 0.812 nan 8.290 nan 0.000 0.543 50 N N 0.002 118.626 118.700 -0.127 0.000 2.354 50 N HA 0.357 5.101 4.740 0.007 0.000 0.287 50 N C -0.725 174.741 175.510 -0.074 0.000 1.016 50 N CA -0.786 52.220 53.050 -0.072 0.000 0.871 50 N CB 2.837 41.301 38.487 -0.038 0.000 1.299 50 N HN 0.228 nan 8.380 nan 0.000 0.482 51 V N 3.823 123.712 119.914 -0.041 0.000 2.415 51 V HA 0.037 4.161 4.120 0.007 0.000 0.267 51 V C 1.121 177.219 176.094 0.007 0.000 1.042 51 V CA 0.021 62.310 62.300 -0.018 0.000 1.000 51 V CB 0.212 32.027 31.823 -0.014 0.000 1.015 51 V HN 0.743 nan 8.190 nan 0.000 0.478 52 I N 3.348 123.937 120.570 0.030 0.000 2.703 52 I HA 0.151 4.325 4.170 0.007 0.000 0.259 52 I C 0.765 176.968 176.117 0.143 0.000 1.151 52 I CA 1.151 62.490 61.300 0.065 0.000 1.470 52 I CB -0.715 37.320 38.000 0.059 0.000 1.112 52 I HN 0.778 nan 8.210 nan 0.000 0.437 53 H N -1.181 117.893 119.070 0.008 0.000 3.094 53 H HA 0.579 5.140 4.556 0.007 0.000 0.346 53 H C -1.595 173.742 175.328 0.014 0.000 1.238 53 H CA -0.529 55.525 56.048 0.009 0.000 1.209 53 H CB 1.765 31.532 29.762 0.009 0.000 1.911 53 H HN -0.289 nan 8.280 nan 0.000 0.540 54 V N 3.309 122.831 119.914 -0.654 0.000 2.638 54 V HA 0.391 4.515 4.120 0.007 0.000 0.306 54 V C -0.771 175.010 176.094 -0.523 0.000 1.052 54 V CA -0.677 61.397 62.300 -0.377 0.000 0.885 54 V CB 1.660 33.354 31.823 -0.215 0.000 0.999 54 V HN 0.793 nan 8.190 nan 0.000 0.424 55 E N 2.927 123.015 120.200 -0.186 0.000 2.244 55 E HA 0.417 4.771 4.350 0.007 0.000 0.260 55 E C -0.594 175.981 176.600 -0.042 0.000 0.884 55 E CA -0.400 55.968 56.400 -0.052 0.000 0.777 55 E CB 1.357 31.139 29.700 0.136 0.000 1.197 55 E HN 0.715 nan 8.360 nan 0.000 0.416 56 E N 3.611 123.783 120.200 -0.046 0.000 2.373 56 E HA 0.287 4.641 4.350 0.007 0.000 0.267 56 E C -0.258 176.316 176.600 -0.043 0.000 1.032 56 E CA -0.071 56.299 56.400 -0.049 0.000 0.889 56 E CB 1.016 30.693 29.700 -0.038 0.000 0.984 56 E HN 0.451 nan 8.360 nan 0.000 0.425 57 L N 1.132 122.311 121.223 -0.074 0.000 2.309 57 L HA 0.561 4.906 4.340 0.007 0.000 0.261 57 L C -0.001 176.817 176.870 -0.086 0.000 1.021 57 L CA -1.250 53.542 54.840 -0.080 0.000 0.823 57 L CB 1.576 43.559 42.059 -0.128 0.000 1.366 57 L HN 0.539 nan 8.230 nan 0.000 0.423 58 A N 0.717 123.507 122.820 -0.050 0.000 2.483 58 A HA 0.119 4.443 4.320 0.007 0.000 0.238 58 A C -0.002 177.551 177.584 -0.052 0.000 1.070 58 A CA 0.078 52.114 52.037 -0.001 0.000 0.770 58 A CB 0.124 19.177 19.000 0.088 0.000 1.008 58 A HN 0.766 nan 8.150 nan 0.000 0.497 59 E N 0.474 120.689 120.200 0.025 0.000 2.343 59 E HA 0.230 4.584 4.350 0.007 0.000 0.269 59 E C -0.820 175.919 176.600 0.232 0.000 1.047 59 E CA -0.172 56.248 56.400 0.033 0.000 0.874 59 E CB 0.312 30.040 29.700 0.047 0.000 1.033 59 E HN 0.774 nan 8.360 nan 0.000 0.409 60 H N 3.382 122.468 119.070 0.028 0.000 2.762 60 H HA 0.113 4.673 4.556 0.007 0.000 0.310 60 H C 0.091 175.434 175.328 0.025 0.000 1.004 60 H CA -0.540 55.531 56.048 0.038 0.000 1.267 60 H CB 1.331 31.152 29.762 0.097 0.000 1.437 60 H HN 0.654 nan 8.280 nan 0.000 0.498 61 E N 1.688 121.913 120.200 0.042 0.000 2.150 61 E HA -0.164 4.190 4.350 0.007 0.000 0.193 61 E C 1.138 177.735 176.600 -0.004 0.000 0.985 61 E CA 0.667 57.049 56.400 -0.029 0.000 0.814 61 E CB 0.227 29.844 29.700 -0.138 0.000 0.752 61 E HN 0.639 nan 8.360 nan 0.000 0.466 62 H N 0.061 119.184 119.070 0.088 0.000 2.387 62 H HA -0.038 4.522 4.556 0.007 0.000 0.299 62 H C 2.151 177.554 175.328 0.125 0.000 1.090 62 H CA 1.489 57.584 56.048 0.078 0.000 1.332 62 H CB -0.253 29.524 29.762 0.025 0.000 1.386 62 H HN 0.114 nan 8.280 nan 0.000 0.516 63 T N 1.301 116.016 114.554 0.268 0.000 2.857 63 T HA -0.080 4.274 4.350 0.007 0.000 0.266 63 T C 1.914 176.742 174.700 0.214 0.000 1.048 63 T CA 0.677 62.922 62.100 0.242 0.000 1.139 63 T CB 0.022 69.035 68.868 0.241 0.000 0.874 63 T HN 0.402 nan 8.240 nan 0.000 0.455 64 N N 1.424 120.228 118.700 0.173 0.000 2.104 64 N HA -0.063 4.681 4.740 0.007 0.000 0.190 64 N C 2.134 177.713 175.510 0.114 0.000 1.024 64 N CA 1.165 54.291 53.050 0.126 0.000 0.853 64 N CB -0.385 38.163 38.487 0.102 0.000 1.008 64 N HN 0.278 nan 8.380 nan 0.000 0.424 65 S N 0.399 116.180 115.700 0.135 0.000 2.355 65 S HA -0.129 4.345 4.470 0.007 0.000 0.222 65 S C 1.822 176.504 174.600 0.136 0.000 1.031 65 S CA 0.589 58.864 58.200 0.125 0.000 0.993 65 S CB -0.453 62.837 63.200 0.149 0.000 0.859 65 S HN 0.416 nan 8.310 nan 0.000 0.453 66 Y N 2.054 122.395 120.300 0.068 0.000 2.224 66 Y HA 0.008 4.562 4.550 0.007 0.000 0.289 66 Y C 1.635 177.561 175.900 0.043 0.000 1.146 66 Y CA 1.214 59.344 58.100 0.051 0.000 1.182 66 Y CB -0.286 38.201 38.460 0.045 0.000 0.983 66 Y HN 0.147 nan 8.280 nan 0.000 0.524 67 L N -0.192 121.026 121.223 -0.009 0.000 2.591 67 L HA 0.078 4.422 4.340 0.007 0.000 0.228 67 L C 0.398 177.237 176.870 -0.052 0.000 1.133 67 L CA 0.191 54.985 54.840 -0.076 0.000 0.880 67 L CB -0.137 41.941 42.059 0.032 0.000 1.033 67 L HN -0.004 nan 8.230 nan 0.000 0.450 68 R N 1.351 121.836 120.500 -0.026 0.000 3.322 68 R HA -0.209 4.135 4.340 0.007 0.000 0.253 68 R C -0.593 175.715 176.300 0.014 0.000 0.987 68 R CA 0.844 56.939 56.100 -0.008 0.000 0.666 68 R CB -1.860 28.420 30.300 -0.034 0.000 1.072 68 R HN 0.630 nan 8.270 nan 0.000 0.447 69 K N -2.105 118.318 120.400 0.038 0.000 2.622 69 K HA 0.328 4.652 4.320 0.007 0.000 0.273 69 K C -1.290 175.362 176.600 0.085 0.000 0.957 69 K CA -1.293 55.029 56.287 0.057 0.000 0.861 69 K CB 1.329 33.858 32.500 0.048 0.000 1.405 69 K HN -0.049 nan 8.250 nan 0.000 0.406 70 K N 1.759 122.235 120.400 0.127 0.000 2.276 70 K HA 0.366 4.690 4.320 0.007 0.000 0.283 70 K C -0.202 176.475 176.600 0.128 0.000 1.044 70 K CA -0.832 55.561 56.287 0.177 0.000 0.944 70 K CB 1.308 33.958 32.500 0.250 0.000 1.012 70 K HN 0.510 nan 8.250 nan 0.000 0.472 71 V N -0.321 119.608 119.914 0.025 0.000 2.735 71 V HA 0.450 4.574 4.120 0.007 0.000 0.310 71 V C -0.696 175.276 176.094 -0.203 0.000 1.061 71 V CA -1.136 61.074 62.300 -0.152 0.000 0.913 71 V CB 1.724 33.554 31.823 0.011 0.000 1.005 71 V HN 0.708 nan 8.190 nan 0.000 0.428 72 K N 3.674 123.847 120.400 -0.378 0.000 2.234 72 K HA 0.533 4.857 4.320 0.007 0.000 0.277 72 K C -0.137 176.318 176.600 -0.241 0.000 1.038 72 K CA -0.601 55.542 56.287 -0.239 0.000 0.888 72 K CB 0.945 33.315 32.500 -0.216 0.000 1.091 72 K HN 0.850 nan 8.250 nan 0.000 0.467 73 R N 1.881 122.215 120.500 -0.276 0.000 2.459 73 R HA 0.517 4.861 4.340 0.007 0.000 0.281 73 R C -0.067 176.083 176.300 -0.250 0.000 1.050 73 R CA -0.453 55.405 56.100 -0.404 0.000 1.055 73 R CB 1.600 31.568 30.300 -0.553 0.000 1.045 73 R HN 0.830 nan 8.270 nan 0.000 0.495 74 G N 1.372 110.038 108.800 -0.223 0.000 2.466 74 G HA2 0.399 4.363 3.960 0.007 0.000 0.291 74 G HA3 0.399 4.363 3.960 0.007 0.000 0.291 74 G C -1.503 173.357 174.900 -0.067 0.000 1.460 74 G CA -0.766 44.263 45.100 -0.120 0.000 0.791 74 G HN 0.399 nan 8.290 nan 0.000 0.505 75 I N 0.735 121.295 120.570 -0.016 0.000 2.406 75 I HA 0.484 4.658 4.170 0.007 0.000 0.290 75 I C -0.440 175.719 176.117 0.069 0.000 0.999 75 I CA -0.752 60.572 61.300 0.040 0.000 1.124 75 I CB 1.816 39.849 38.000 0.056 0.000 1.289 75 I HN 0.221 nan 8.210 nan 0.000 0.441 76 I N 6.575 127.216 120.570 0.120 0.000 2.433 76 I HA 0.372 4.546 4.170 0.007 0.000 0.292 76 I C -0.448 175.786 176.117 0.195 0.000 1.001 76 I CA -0.759 60.627 61.300 0.143 0.000 1.119 76 I CB 1.687 39.780 38.000 0.155 0.000 1.289 76 I HN 0.394 nan 8.210 nan 0.000 0.438 77 K N 7.184 127.676 120.400 0.152 0.000 2.358 77 K HA 0.671 4.995 4.320 0.007 0.000 0.260 77 K C -1.126 175.530 176.600 0.093 0.000 0.956 77 K CA -0.474 55.881 56.287 0.113 0.000 0.834 77 K CB 2.202 34.767 32.500 0.107 0.000 1.102 77 K HN 0.467 nan 8.250 nan 0.000 0.431 78 I N 1.775 122.396 120.570 0.085 0.000 2.509 78 I HA 0.217 4.391 4.170 0.007 0.000 0.293 78 I C -0.285 175.741 176.117 -0.152 0.000 1.020 78 I CA -0.744 60.529 61.300 -0.045 0.000 1.088 78 I CB 2.106 40.071 38.000 -0.057 0.000 1.267 78 I HN 0.560 nan 8.210 nan 0.000 0.430 79 E N 5.693 125.775 120.200 -0.196 0.000 2.134 79 E HA 0.334 4.689 4.350 0.007 0.000 0.278 79 E C -1.746 174.735 176.600 -0.198 0.000 0.959 79 E CA -0.562 55.774 56.400 -0.106 0.000 0.783 79 E CB 0.907 30.595 29.700 -0.020 0.000 1.095 79 E HN 0.392 nan 8.360 nan 0.000 0.399 80 Y N 4.707 125.079 120.300 0.119 0.000 2.335 80 Y HA 0.300 4.854 4.550 0.007 0.000 0.339 80 Y C -2.031 174.007 175.900 0.231 0.000 0.987 80 Y CA -2.554 55.655 58.100 0.181 0.000 1.140 80 Y CB 1.168 39.747 38.460 0.199 0.000 1.173 80 Y HN 0.501 nan 8.280 nan 0.000 0.486 81 P HA -0.100 nan 4.420 nan 0.000 0.266 81 P C 0.854 178.185 177.300 0.051 0.000 1.195 81 P CA -0.071 63.101 63.100 0.121 0.000 0.768 81 P CB 0.848 32.564 31.700 0.027 0.000 0.838 82 L N 3.127 124.292 121.223 -0.097 0.000 2.127 82 L HA -0.153 4.191 4.340 0.007 0.000 0.211 82 L C 1.617 178.171 176.870 -0.527 0.000 1.089 82 L CA 1.985 56.578 54.840 -0.411 0.000 0.757 82 L CB -1.237 40.704 42.059 -0.196 0.000 0.899 82 L HN 0.384 nan 8.230 nan 0.000 0.434 83 L N -0.099 120.971 121.223 -0.255 0.000 2.456 83 L HA -0.122 4.222 4.340 0.007 0.000 0.224 83 L C 1.673 178.528 176.870 -0.024 0.000 1.148 83 L CA 0.838 55.583 54.840 -0.158 0.000 0.825 83 L CB -0.800 41.153 42.059 -0.177 0.000 0.937 83 L HN 0.299 nan 8.230 nan 0.000 0.450 84 N N -0.513 118.174 118.700 -0.022 0.000 2.398 84 N HA 0.093 4.837 4.740 0.007 0.000 0.188 84 N C -0.431 175.201 175.510 0.203 0.000 1.122 84 N CA 0.236 53.405 53.050 0.198 0.000 0.866 84 N CB 0.228 38.932 38.487 0.362 0.000 0.970 84 N HN 0.339 nan 8.380 nan 0.000 0.462 85 F N -2.622 117.361 119.950 0.054 0.000 2.678 85 F HA 0.528 5.059 4.527 0.006 0.000 0.308 85 F C -0.321 175.477 175.800 -0.004 0.000 1.118 85 F CA -1.898 56.112 58.000 0.017 0.000 0.959 85 F CB 0.417 39.412 39.000 -0.008 0.000 1.305 85 F HN -0.200 nan 8.300 nan 0.000 0.443 86 S N 1.029 116.837 115.700 0.180 0.000 2.564 86 S HA 0.395 4.869 4.470 0.007 0.000 0.278 86 S C -2.319 172.389 174.600 0.179 0.000 1.333 86 S CA -1.059 57.185 58.200 0.072 0.000 1.048 86 S CB 0.688 63.929 63.200 0.068 0.000 0.900 86 S HN 0.669 nan 8.310 nan 0.000 0.505 87 P HA 0.215 nan 4.420 nan 0.000 0.226 87 P C -1.185 176.151 177.300 0.059 0.000 1.783 87 P CA -0.046 63.048 63.100 -0.009 0.000 0.980 87 P CB -1.101 30.205 31.700 -0.657 0.000 1.967 88 D N -1.258 119.289 120.400 0.246 0.000 2.570 88 D HA 0.196 4.840 4.640 0.007 0.000 0.244 88 D C 1.190 177.703 176.300 0.355 0.000 1.178 88 D CA -0.944 53.227 54.000 0.285 0.000 0.881 88 D CB 0.671 41.553 40.800 0.136 0.000 1.453 88 D HN -0.179 nan 8.370 nan 0.000 0.447 89 L N -0.441 121.010 121.223 0.380 0.000 2.083 89 L HA 0.020 4.364 4.340 0.007 0.000 0.209 89 L C -0.793 176.148 176.870 0.118 0.000 1.083 89 L CA 1.177 56.154 54.840 0.229 0.000 0.752 89 L CB -1.351 40.830 42.059 0.204 0.000 0.899 89 L HN 0.365 nan 8.230 nan 0.000 0.433 90 P HA -0.137 nan 4.420 nan 0.000 0.216 90 P C 1.528 178.867 177.300 0.065 0.000 1.153 90 P CA 1.680 64.833 63.100 0.089 0.000 0.848 90 P CB 0.052 31.810 31.700 0.096 0.000 0.787 91 A N -0.851 122.016 122.820 0.078 0.000 1.898 91 A HA -0.143 4.181 4.320 0.007 0.000 0.216 91 A C 2.195 179.752 177.584 -0.045 0.000 1.181 91 A CA 1.276 53.353 52.037 0.066 0.000 0.620 91 A CB -1.571 17.516 19.000 0.145 0.000 0.819 91 A HN 0.085 nan 8.150 nan 0.000 0.442 92 I N -0.292 120.210 120.570 -0.113 0.000 2.179 92 I HA -0.256 3.918 4.170 0.007 0.000 0.242 92 I C 2.353 178.307 176.117 -0.273 0.000 1.088 92 I CA 1.134 62.203 61.300 -0.385 0.000 1.357 92 I CB -0.269 37.524 38.000 -0.345 0.000 1.051 92 I HN 0.290 nan 8.210 nan 0.000 0.409 93 L N -0.212 120.946 121.223 -0.109 0.000 2.093 93 L HA -0.183 4.161 4.340 0.007 0.000 0.208 93 L C 2.589 179.465 176.870 0.010 0.000 1.085 93 L CA 1.394 56.215 54.840 -0.032 0.000 0.755 93 L CB -0.854 41.222 42.059 0.028 0.000 0.904 93 L HN 0.255 nan 8.230 nan 0.000 0.435 94 T N -1.277 113.272 114.554 -0.009 0.000 2.746 94 T HA -0.168 4.186 4.350 0.007 0.000 0.267 94 T C 1.919 176.592 174.700 -0.046 0.000 1.039 94 T CA 1.898 63.998 62.100 0.001 0.000 1.142 94 T CB -0.192 68.685 68.868 0.014 0.000 0.866 94 T HN 0.311 nan 8.240 nan 0.000 0.444 95 T N 1.895 116.374 114.554 -0.125 0.000 2.737 95 T HA -0.100 4.254 4.350 0.007 0.000 0.265 95 T C 2.445 176.945 174.700 -0.332 0.000 1.038 95 T CA 1.828 63.801 62.100 -0.212 0.000 1.144 95 T CB -0.540 68.145 68.868 -0.305 0.000 0.866 95 T HN 0.665 nan 8.240 nan 0.000 0.434 96 T N -1.508 112.837 114.554 -0.348 0.000 3.043 96 T HA 0.127 4.481 4.350 0.007 0.000 0.263 96 T C 1.027 175.879 174.700 0.254 0.000 1.094 96 T CA 0.385 62.349 62.100 -0.226 0.000 1.127 96 T CB -0.149 68.563 68.868 -0.261 0.000 0.905 96 T HN 0.279 nan 8.240 nan 0.000 0.490 97 F N 0.359 120.298 119.950 -0.019 0.000 2.960 97 F HA 0.536 5.067 4.527 0.007 0.000 0.345 97 F C 1.750 177.569 175.800 0.031 0.000 1.147 97 F CA -0.983 57.054 58.000 0.062 0.000 1.099 97 F CB 0.166 39.216 39.000 0.084 0.000 1.219 97 F HN 0.140 nan 8.300 nan 0.000 0.525 98 G N 0.903 109.704 108.800 0.002 0.000 2.480 98 G HA2 -0.325 3.640 3.960 0.007 0.000 0.216 98 G HA3 -0.325 3.640 3.960 0.007 0.000 0.216 98 G C 1.677 176.493 174.900 -0.140 0.000 1.200 98 G CA 1.440 46.506 45.100 -0.056 0.000 0.782 98 G HN 0.250 nan 8.290 nan 0.000 0.554 99 K N 0.092 120.419 120.400 -0.121 0.000 2.044 99 K HA 0.119 4.443 4.320 0.007 0.000 0.204 99 K C 2.307 178.778 176.600 -0.216 0.000 1.049 99 K CA 0.667 56.876 56.287 -0.129 0.000 0.945 99 K CB -0.789 31.669 32.500 -0.069 0.000 0.724 99 K HN 0.160 nan 8.250 nan 0.000 0.440 100 L N 1.910 122.975 121.223 -0.263 0.000 2.261 100 L HA -0.113 4.231 4.340 0.007 0.000 0.216 100 L C 2.234 178.726 176.870 -0.630 0.000 1.114 100 L CA 1.969 56.609 54.840 -0.334 0.000 0.777 100 L CB -1.168 40.782 42.059 -0.182 0.000 0.910 100 L HN 0.438 nan 8.230 nan 0.000 0.440 101 S N -1.567 113.504 115.700 -1.048 0.000 2.469 101 S HA -0.097 4.377 4.470 0.007 0.000 0.238 101 S C 1.543 175.930 174.600 -0.355 0.000 0.998 101 S CA 0.905 58.512 58.200 -0.988 0.000 0.957 101 S CB -0.353 62.409 63.200 -0.731 0.000 0.764 101 S HN 0.464 nan 8.310 nan 0.000 0.514 102 L N 0.256 121.320 121.223 -0.265 0.000 2.906 102 L HA 0.425 4.769 4.340 0.007 0.000 0.255 102 L C 1.243 178.050 176.870 -0.106 0.000 1.166 102 L CA 0.167 54.915 54.840 -0.153 0.000 0.977 102 L CB 0.306 42.290 42.059 -0.125 0.000 1.313 102 L HN 0.173 nan 8.230 nan 0.000 0.549 103 D N 0.103 120.441 120.400 -0.103 0.000 2.339 103 D HA 0.288 4.932 4.640 0.007 0.000 0.217 103 D C 1.077 177.381 176.300 0.007 0.000 1.050 103 D CA 0.923 54.892 54.000 -0.052 0.000 0.856 103 D CB 0.528 41.288 40.800 -0.067 0.000 0.922 103 D HN 0.280 nan 8.370 nan 0.000 0.518 104 G N 0.268 109.102 108.800 0.058 0.000 2.255 104 G HA2 -0.172 3.792 3.960 0.007 0.000 0.216 104 G HA3 -0.172 3.792 3.960 0.007 0.000 0.216 104 G C -1.113 173.994 174.900 0.345 0.000 1.307 104 G CA -0.867 44.333 45.100 0.167 0.000 1.162 104 G HN 0.073 nan 8.290 nan 0.000 0.494 105 E N 0.227 120.575 120.200 0.247 0.000 1.858 105 E HA 0.466 4.820 4.350 0.007 0.000 0.278 105 E C -0.117 176.549 176.600 0.110 0.000 1.172 105 E CA 0.448 56.886 56.400 0.064 0.000 1.127 105 E CB 0.971 30.647 29.700 -0.041 0.000 1.084 105 E HN 1.129 nan 8.360 nan 0.000 0.455 106 V N 2.297 122.332 119.914 0.201 0.000 2.777 106 V HA 0.472 4.596 4.120 0.007 0.000 0.306 106 V C -1.395 174.936 176.094 0.394 0.000 1.112 106 V CA -0.817 61.634 62.300 0.252 0.000 0.917 106 V CB 1.911 33.863 31.823 0.215 0.000 1.018 106 V HN 0.403 nan 8.190 nan 0.000 0.426 107 K N 5.243 125.818 120.400 0.293 0.000 2.378 107 K HA 0.593 4.917 4.320 0.007 0.000 0.252 107 K C -1.631 174.974 176.600 0.008 0.000 0.931 107 K CA -0.902 55.487 56.287 0.170 0.000 0.794 107 K CB 1.979 34.530 32.500 0.085 0.000 1.181 107 K HN 0.669 nan 8.250 nan 0.000 0.425 108 L N 6.446 127.424 121.223 -0.408 0.000 2.315 108 L HA 0.183 4.527 4.340 0.007 0.000 0.283 108 L C 0.392 177.068 176.870 -0.323 0.000 1.089 108 L CA 0.183 54.741 54.840 -0.470 0.000 0.833 108 L CB 0.529 42.060 42.059 -0.880 0.000 1.170 108 L HN 0.769 nan 8.230 nan 0.000 0.442 109 I N 2.490 122.913 120.570 -0.244 0.000 2.927 109 I HA 0.252 4.426 4.170 0.007 0.000 0.268 109 I C 0.325 176.299 176.117 -0.238 0.000 1.153 109 I CA 0.512 61.697 61.300 -0.192 0.000 1.459 109 I CB -0.530 37.404 38.000 -0.110 0.000 1.149 109 I HN 0.624 nan 8.210 nan 0.000 0.443 110 D N -0.477 119.764 120.400 -0.264 0.000 2.622 110 D HA 0.549 5.193 4.640 0.007 0.000 0.255 110 D C -1.469 174.686 176.300 -0.242 0.000 1.246 110 D CA -0.307 53.532 54.000 -0.269 0.000 0.795 110 D CB 1.938 42.618 40.800 -0.201 0.000 1.369 110 D HN -0.165 nan 8.370 nan 0.000 0.425 111 L N 1.386 122.506 121.223 -0.171 0.000 2.439 111 L HA 0.469 4.813 4.340 0.007 0.000 0.270 111 L C -0.674 176.273 176.870 0.128 0.000 0.972 111 L CA -0.633 54.168 54.840 -0.065 0.000 0.836 111 L CB 2.384 44.430 42.059 -0.021 0.000 1.255 111 L HN 0.323 nan 8.230 nan 0.000 0.404 112 T N 2.875 117.504 114.554 0.124 0.000 2.801 112 T HA 0.482 4.836 4.350 0.007 0.000 0.306 112 T C -0.380 174.515 174.700 0.326 0.000 1.020 112 T CA -0.300 61.942 62.100 0.237 0.000 0.948 112 T CB 0.072 69.018 68.868 0.131 0.000 0.962 112 T HN 0.032 nan 8.240 nan 0.000 0.465 113 F N 2.892 122.932 119.950 0.151 0.000 2.410 113 F HA 0.372 4.903 4.527 0.007 0.000 0.348 113 F C 1.487 177.390 175.800 0.172 0.000 1.106 113 F CA -1.238 56.879 58.000 0.194 0.000 1.163 113 F CB 0.579 39.741 39.000 0.269 0.000 1.129 113 F HN 0.514 nan 8.300 nan 0.000 0.516 114 S N 1.381 117.273 115.700 0.320 0.000 2.600 114 S HA 0.073 4.547 4.470 0.007 0.000 0.265 114 S C 0.870 175.599 174.600 0.213 0.000 1.325 114 S CA -0.736 57.594 58.200 0.217 0.000 1.002 114 S CB 0.766 64.069 63.200 0.171 0.000 0.921 114 S HN 0.617 nan 8.310 nan 0.000 0.554 115 D N 0.656 121.132 120.400 0.127 0.000 2.178 115 D HA -0.124 4.520 4.640 0.007 0.000 0.201 115 D C 1.767 178.117 176.300 0.083 0.000 0.980 115 D CA 1.595 55.636 54.000 0.069 0.000 0.842 115 D CB -0.174 40.639 40.800 0.021 0.000 0.948 115 D HN 0.822 nan 8.370 nan 0.000 0.472 116 E N 1.117 121.386 120.200 0.114 0.000 2.047 116 E HA -0.148 4.206 4.350 0.007 0.000 0.191 116 E C 2.011 178.761 176.600 0.249 0.000 0.987 116 E CA 0.563 57.039 56.400 0.126 0.000 0.799 116 E CB -0.479 29.289 29.700 0.113 0.000 0.752 116 E HN 0.151 nan 8.360 nan 0.000 0.449 117 L N 0.922 122.349 121.223 0.340 0.000 2.093 117 L HA -0.042 4.302 4.340 0.007 0.000 0.208 117 L C 1.887 179.195 176.870 0.729 0.000 1.085 117 L CA 1.861 57.031 54.840 0.549 0.000 0.755 117 L CB -0.413 41.949 42.059 0.505 0.000 0.904 117 L HN 0.040 nan 8.230 nan 0.000 0.435 118 K N -0.546 120.168 120.400 0.524 0.000 2.211 118 K HA -0.184 4.140 4.320 0.007 0.000 0.204 118 K C 2.004 178.793 176.600 0.315 0.000 1.047 118 K CA 1.118 57.671 56.287 0.442 0.000 0.935 118 K CB -0.141 32.365 32.500 0.010 0.000 0.728 118 K HN 0.313 nan 8.250 nan 0.000 0.452 119 K N 0.120 120.607 120.400 0.146 0.000 2.360 119 K HA -0.139 4.185 4.320 0.007 0.000 0.201 119 K C 1.136 177.681 176.600 -0.091 0.000 1.046 119 K CA 1.125 57.384 56.287 -0.046 0.000 0.945 119 K CB -0.059 32.345 32.500 -0.159 0.000 0.750 119 K HN 0.331 nan 8.250 nan 0.000 0.464 120 H N -1.748 117.369 119.070 0.079 0.000 2.539 120 H HA 0.109 4.669 4.556 0.007 0.000 0.267 120 H C -0.475 174.581 175.328 -0.453 0.000 0.982 120 H CA 0.145 56.076 56.048 -0.195 0.000 1.146 120 H CB 0.149 29.719 29.762 -0.320 0.000 1.382 120 H HN -0.063 nan 8.280 nan 0.000 0.577 121 F N 0.393 120.520 119.950 0.294 0.000 2.522 121 F HA 0.274 4.805 4.527 0.007 0.000 0.324 121 F C -1.368 174.602 175.800 0.284 0.000 1.077 121 F CA -2.617 55.544 58.000 0.269 0.000 0.944 121 F CB 1.709 40.855 39.000 0.243 0.000 1.175 121 F HN -0.131 nan 8.300 nan 0.000 0.468 122 P HA 0.137 nan 4.420 nan 0.000 0.219 122 P C 0.474 177.950 177.300 0.294 0.000 1.154 122 P CA 1.126 64.366 63.100 0.234 0.000 0.826 122 P CB 0.463 32.242 31.700 0.132 0.000 0.795 123 G N 0.885 109.814 108.800 0.214 0.000 2.860 123 G HA2 -0.148 3.816 3.960 0.007 0.000 0.553 123 G HA3 -0.148 3.816 3.960 0.007 0.000 0.553 123 G C -2.969 171.998 174.900 0.113 0.000 1.439 123 G CA -0.683 44.503 45.100 0.143 0.000 0.879 123 G HN 0.118 nan 8.290 nan 0.000 0.545 124 P HA 0.200 nan 4.420 nan 0.000 0.269 124 P C 0.851 178.196 177.300 0.076 0.000 1.209 124 P CA -0.011 63.144 63.100 0.091 0.000 0.776 124 P CB 0.629 32.376 31.700 0.078 0.000 0.876 125 K N 1.240 121.692 120.400 0.087 0.000 2.062 125 K HA -0.031 4.293 4.320 0.007 0.000 0.205 125 K C 1.354 177.816 176.600 -0.230 0.000 1.051 125 K CA 1.652 57.899 56.287 -0.067 0.000 0.941 125 K CB -0.172 32.283 32.500 -0.074 0.000 0.719 125 K HN 0.431 nan 8.250 nan 0.000 0.440 126 F N -0.082 119.872 119.950 0.006 0.000 2.419 126 F HA 0.181 4.711 4.527 0.005 0.000 0.283 126 F C 1.411 177.198 175.800 -0.021 0.000 1.044 126 F CA 0.457 58.456 58.000 -0.002 0.000 1.376 126 F CB -0.191 38.809 39.000 -0.001 0.000 1.131 126 F HN 0.142 nan 8.300 nan 0.000 0.585 127 G N 1.161 110.048 108.800 0.146 0.000 2.804 127 G HA2 -0.284 3.680 3.960 0.007 0.000 0.230 127 G HA3 -0.284 3.680 3.960 0.007 0.000 0.230 127 G C 0.692 175.587 174.900 -0.009 0.000 1.386 127 G CA -0.083 45.032 45.100 0.024 0.000 0.875 127 G HN 0.244 nan 8.290 nan 0.000 0.557 128 I N 0.261 120.736 120.570 -0.158 0.000 2.163 128 I HA -0.170 4.004 4.170 0.007 0.000 0.243 128 I C 2.463 178.572 176.117 -0.013 0.000 1.085 128 I CA 2.084 63.188 61.300 -0.328 0.000 1.347 128 I CB -0.335 37.305 38.000 -0.599 0.000 1.044 128 I HN 0.548 nan 8.210 nan 0.000 0.408 129 D N 0.748 121.152 120.400 0.006 0.000 2.144 129 D HA -0.123 4.521 4.640 0.007 0.000 0.200 129 D C 2.169 178.552 176.300 0.139 0.000 0.978 129 D CA 1.594 55.640 54.000 0.077 0.000 0.833 129 D CB -0.495 40.333 40.800 0.047 0.000 0.961 129 D HN 0.432 nan 8.370 nan 0.000 0.470 130 G N 1.103 109.999 108.800 0.159 0.000 2.408 130 G HA2 -0.171 3.793 3.960 0.007 0.000 0.217 130 G HA3 -0.171 3.793 3.960 0.007 0.000 0.217 130 G C 1.619 176.705 174.900 0.309 0.000 1.150 130 G CA 0.131 45.394 45.100 0.272 0.000 0.776 130 G HN 0.144 nan 8.290 nan 0.000 0.542 131 I N 0.793 121.504 120.570 0.235 0.000 2.202 131 I HA -0.040 4.134 4.170 0.007 0.000 0.242 131 I C 2.790 178.996 176.117 0.149 0.000 1.091 131 I CA 0.897 62.289 61.300 0.154 0.000 1.368 131 I CB -0.983 37.110 38.000 0.155 0.000 1.058 131 I HN 0.171 nan 8.210 nan 0.000 0.410 132 R N 0.629 121.258 120.500 0.215 0.000 2.081 132 R HA -0.158 4.186 4.340 0.007 0.000 0.235 132 R C 2.015 178.342 176.300 0.045 0.000 1.131 132 R CA 1.653 57.831 56.100 0.130 0.000 0.960 132 R CB -0.406 30.012 30.300 0.196 0.000 0.856 132 R HN 0.545 nan 8.270 nan 0.000 0.436 133 N N 0.406 119.192 118.700 0.142 0.000 2.142 133 N HA -0.157 4.587 4.740 0.007 0.000 0.186 133 N C 1.736 177.301 175.510 0.093 0.000 1.023 133 N CA 0.519 53.667 53.050 0.164 0.000 0.852 133 N CB -0.052 38.543 38.487 0.180 0.000 0.998 133 N HN 0.027 nan 8.380 nan 0.000 0.424 134 L N 1.299 122.577 121.223 0.092 0.000 2.017 134 L HA -0.084 4.260 4.340 0.007 0.000 0.208 134 L C 1.717 178.568 176.870 -0.031 0.000 1.073 134 L CA 1.566 56.431 54.840 0.041 0.000 0.745 134 L CB -0.345 41.722 42.059 0.012 0.000 0.894 134 L HN 0.188 nan 8.230 nan 0.000 0.432 135 L N -1.369 119.825 121.223 -0.050 0.000 2.341 135 L HA 0.031 4.375 4.340 0.007 0.000 0.214 135 L C 0.647 177.440 176.870 -0.127 0.000 1.115 135 L CA 0.065 54.845 54.840 -0.100 0.000 0.820 135 L CB -0.098 41.906 42.059 -0.093 0.000 0.944 135 L HN 0.324 nan 8.230 nan 0.000 0.452 136 Q N 0.068 119.770 119.800 -0.164 0.000 2.481 136 Q HA -0.145 4.199 4.340 0.007 0.000 0.283 136 Q C -0.946 174.802 176.000 -0.420 0.000 1.292 136 Q CA 0.413 56.043 55.803 -0.288 0.000 0.819 136 Q CB -1.991 26.707 28.738 -0.066 0.000 1.202 136 Q HN 0.215 nan 8.270 nan 0.000 0.446 137 V N 1.643 121.295 119.914 -0.437 0.000 2.325 137 V HA 0.238 4.362 4.120 0.007 0.000 0.280 137 V C 1.006 176.944 176.094 -0.260 0.000 1.016 137 V CA -0.634 61.524 62.300 -0.237 0.000 0.818 137 V CB 1.334 33.112 31.823 -0.074 0.000 1.019 137 V HN 0.333 nan 8.190 nan 0.000 0.434 138 H N 1.797 120.920 119.070 0.087 0.000 2.547 138 H HA 0.101 4.660 4.556 0.006 0.000 0.272 138 H C 1.328 176.709 175.328 0.089 0.000 0.971 138 H CA 1.329 57.429 56.048 0.087 0.000 1.245 138 H CB 0.997 30.799 29.762 0.067 0.000 1.440 138 H HN 0.744 nan 8.280 nan 0.000 0.540 139 D N 0.114 120.620 120.400 0.177 0.000 2.932 139 D HA 0.011 4.655 4.640 0.007 0.000 0.294 139 D C 0.870 177.247 176.300 0.129 0.000 1.119 139 D CA -0.206 53.879 54.000 0.142 0.000 0.980 139 D CB 0.697 41.569 40.800 0.119 0.000 1.361 139 D HN 0.191 nan 8.370 nan 0.000 0.466 140 R N 0.609 121.177 120.500 0.114 0.000 2.738 140 R HA 0.359 4.703 4.340 0.007 0.000 0.268 140 R C -2.422 173.952 176.300 0.125 0.000 1.062 140 R CA -1.077 55.088 56.100 0.108 0.000 1.158 140 R CB -0.485 29.866 30.300 0.086 0.000 1.046 140 R HN -0.063 nan 8.270 nan 0.000 0.493 141 P HA 0.009 nan 4.420 nan 0.000 0.269 141 P C -0.547 176.792 177.300 0.064 0.000 1.215 141 P CA -0.035 63.146 63.100 0.135 0.000 0.780 141 P CB 0.503 32.280 31.700 0.127 0.000 0.898 142 L N 1.636 122.858 121.223 -0.002 0.000 2.439 142 L HA 0.468 4.812 4.340 0.007 0.000 0.259 142 L C 0.146 176.949 176.870 -0.111 0.000 1.129 142 L CA -0.742 54.040 54.840 -0.097 0.000 0.803 142 L CB 0.298 42.199 42.059 -0.264 0.000 1.161 142 L HN 0.233 nan 8.230 nan 0.000 0.462 143 L N 2.334 123.480 121.223 -0.129 0.000 2.356 143 L HA 0.614 4.958 4.340 0.007 0.000 0.277 143 L C -0.687 176.044 176.870 -0.232 0.000 0.996 143 L CA -0.106 54.624 54.840 -0.184 0.000 0.822 143 L CB 1.584 43.559 42.059 -0.140 0.000 1.256 143 L HN 0.626 nan 8.230 nan 0.000 0.413 144 M N 3.997 123.415 119.600 -0.303 0.000 2.572 144 M HA 0.807 5.292 4.480 0.007 0.000 0.299 144 M C -1.112 174.983 176.300 -0.342 0.000 1.205 144 M CA -0.147 54.972 55.300 -0.302 0.000 0.876 144 M CB 2.215 34.633 32.600 -0.303 0.000 1.728 144 M HN 0.823 nan 8.290 nan 0.000 0.458 145 S N 3.196 118.711 115.700 -0.307 0.000 2.720 145 S HA 0.849 5.323 4.470 0.007 0.000 0.287 145 S C -0.998 173.453 174.600 -0.248 0.000 1.168 145 S CA -0.869 57.151 58.200 -0.300 0.000 0.832 145 S CB 1.641 64.638 63.200 -0.337 0.000 1.166 145 S HN 0.738 nan 8.310 nan 0.000 0.493 146 I N 0.427 120.895 120.570 -0.169 0.000 2.769 146 I HA 0.460 4.634 4.170 0.007 0.000 0.298 146 I C -1.052 175.097 176.117 0.055 0.000 1.128 146 I CA -0.858 60.387 61.300 -0.091 0.000 1.031 146 I CB 1.611 39.607 38.000 -0.007 0.000 1.235 146 I HN 0.546 nan 8.210 nan 0.000 0.423 147 F N 3.070 123.071 119.950 0.084 0.000 2.553 147 F HA 0.201 4.732 4.527 0.006 0.000 0.356 147 F C 0.636 176.427 175.800 -0.016 0.000 1.142 147 F CA 0.253 58.268 58.000 0.024 0.000 1.322 147 F CB 0.327 39.317 39.000 -0.016 0.000 1.126 147 F HN 0.287 nan 8.300 nan 0.000 0.599 148 K N 0.827 121.243 120.400 0.027 0.000 2.463 148 K HA 0.489 4.813 4.320 0.007 0.000 0.255 148 K C 0.112 176.767 176.600 0.091 0.000 0.942 148 K CA -0.186 56.118 56.287 0.028 0.000 0.814 148 K CB 1.405 33.885 32.500 -0.034 0.000 1.122 148 K HN 0.823 nan 8.250 nan 0.000 0.425 149 G N 4.314 113.165 108.800 0.085 0.000 2.256 149 G HA2 -0.259 3.705 3.960 0.007 0.000 0.272 149 G HA3 -0.259 3.705 3.960 0.007 0.000 0.272 149 G C 0.523 175.426 174.900 0.005 0.000 1.076 149 G CA 0.482 45.607 45.100 0.043 0.000 0.882 149 G HN 0.701 nan 8.290 nan 0.000 0.497 150 M N -0.423 119.200 119.600 0.038 0.000 2.254 150 M HA 0.123 4.607 4.480 0.007 0.000 0.265 150 M C 1.401 177.645 176.300 -0.093 0.000 1.066 150 M CA 1.010 56.299 55.300 -0.019 0.000 1.123 150 M CB -0.187 32.374 32.600 -0.065 0.000 1.388 150 M HN 0.253 nan 8.290 nan 0.000 0.425 151 I N 1.644 122.173 120.570 -0.068 0.000 2.741 151 I HA -0.026 4.148 4.170 0.007 0.000 0.288 151 I C 1.513 177.573 176.117 -0.095 0.000 1.192 151 I CA 0.948 62.212 61.300 -0.059 0.000 1.426 151 I CB -1.024 36.961 38.000 -0.024 0.000 1.367 151 I HN 0.677 nan 8.210 nan 0.000 0.563 152 G N 5.769 114.519 108.800 -0.083 0.000 2.205 152 G HA2 -0.230 3.734 3.960 0.007 0.000 0.261 152 G HA3 -0.230 3.734 3.960 0.007 0.000 0.261 152 G C 0.509 175.324 174.900 -0.143 0.000 0.980 152 G CA -0.258 44.785 45.100 -0.095 0.000 0.632 152 G HN 0.502 nan 8.290 nan 0.000 0.533 153 R N 0.813 121.193 120.500 -0.200 0.000 2.643 153 R HA 0.528 4.872 4.340 0.007 0.000 0.272 153 R C 0.642 176.875 176.300 -0.113 0.000 0.995 153 R CA -0.424 55.517 56.100 -0.265 0.000 1.032 153 R CB 0.626 30.529 30.300 -0.662 0.000 1.126 153 R HN 0.565 nan 8.270 nan 0.000 0.505 154 N N 0.131 118.800 118.700 -0.053 0.000 2.418 154 N HA 0.027 4.771 4.740 0.007 0.000 0.283 154 N C 0.936 176.462 175.510 0.026 0.000 1.267 154 N CA -0.533 52.513 53.050 -0.007 0.000 0.975 154 N CB 0.326 38.814 38.487 0.001 0.000 1.167 154 N HN 0.461 nan 8.380 nan 0.000 0.581 155 I N -0.160 120.416 120.570 0.010 0.000 2.286 155 I HA -0.015 4.159 4.170 0.007 0.000 0.248 155 I C 2.044 178.168 176.117 0.013 0.000 1.115 155 I CA 1.557 62.857 61.300 -0.000 0.000 1.392 155 I CB -0.895 37.106 38.000 0.002 0.000 1.065 155 I HN 0.786 nan 8.210 nan 0.000 0.418 156 G N -0.914 107.907 108.800 0.035 0.000 2.422 156 G HA2 -0.356 3.608 3.960 0.007 0.000 0.218 156 G HA3 -0.356 3.608 3.960 0.007 0.000 0.218 156 G C 1.713 176.644 174.900 0.052 0.000 1.146 156 G CA 1.032 46.154 45.100 0.038 0.000 0.769 156 G HN 0.495 nan 8.290 nan 0.000 0.547 157 Y N 0.764 121.035 120.300 -0.049 0.000 2.200 157 Y HA 0.017 4.571 4.550 0.007 0.000 0.290 157 Y C 2.470 178.327 175.900 -0.071 0.000 1.137 157 Y CA 1.572 59.641 58.100 -0.053 0.000 1.163 157 Y CB -0.263 38.157 38.460 -0.067 0.000 0.988 157 Y HN 0.143 nan 8.280 nan 0.000 0.518 158 L N 0.300 121.499 121.223 -0.041 0.000 2.017 158 L HA -0.259 4.085 4.340 0.007 0.000 0.208 158 L C 2.289 179.092 176.870 -0.111 0.000 1.073 158 L CA 1.940 56.634 54.840 -0.243 0.000 0.745 158 L CB -0.403 41.460 42.059 -0.327 0.000 0.894 158 L HN 0.160 nan 8.230 nan 0.000 0.432 159 K N -0.970 119.388 120.400 -0.069 0.000 2.063 159 K HA -0.171 4.153 4.320 0.007 0.000 0.208 159 K C 1.909 178.487 176.600 -0.036 0.000 1.048 159 K CA 2.054 58.322 56.287 -0.032 0.000 0.928 159 K CB -0.337 32.153 32.500 -0.016 0.000 0.713 159 K HN 0.383 nan 8.250 nan 0.000 0.442 160 T N 1.105 115.616 114.554 -0.071 0.000 2.777 160 T HA -0.137 4.217 4.350 0.007 0.000 0.266 160 T C 1.836 176.481 174.700 -0.093 0.000 1.040 160 T CA 1.085 63.134 62.100 -0.084 0.000 1.141 160 T CB -0.073 68.732 68.868 -0.106 0.000 0.868 160 T HN 0.264 nan 8.240 nan 0.000 0.444 161 Q N 0.028 119.748 119.800 -0.132 0.000 2.084 161 Q HA -0.051 4.293 4.340 0.007 0.000 0.202 161 Q C 2.359 178.375 176.000 0.027 0.000 0.978 161 Q CA 0.984 56.765 55.803 -0.038 0.000 0.844 161 Q CB -0.308 28.416 28.738 -0.024 0.000 0.898 161 Q HN 0.319 nan 8.270 nan 0.000 0.426 162 L N 1.042 122.322 121.223 0.094 0.000 2.017 162 L HA -0.197 4.147 4.340 0.007 0.000 0.208 162 L C 2.427 179.240 176.870 -0.096 0.000 1.073 162 L CA 1.783 56.592 54.840 -0.051 0.000 0.745 162 L CB -0.469 41.594 42.059 0.006 0.000 0.894 162 L HN 0.056 nan 8.230 nan 0.000 0.432 163 R N -0.636 119.825 120.500 -0.066 0.000 2.083 163 R HA -0.186 4.158 4.340 0.007 0.000 0.237 163 R C 1.921 178.146 176.300 -0.126 0.000 1.137 163 R CA 1.968 58.016 56.100 -0.087 0.000 0.951 163 R CB -0.362 29.901 30.300 -0.061 0.000 0.851 163 R HN 0.435 nan 8.270 nan 0.000 0.434 164 D N 0.318 120.658 120.400 -0.100 0.000 2.117 164 D HA -0.167 4.477 4.640 0.007 0.000 0.197 164 D C 2.022 178.240 176.300 -0.136 0.000 0.987 164 D CA 1.277 55.213 54.000 -0.106 0.000 0.829 164 D CB -0.183 40.586 40.800 -0.051 0.000 0.961 164 D HN 0.443 nan 8.370 nan 0.000 0.460 165 Q N 0.346 120.060 119.800 -0.142 0.000 2.079 165 Q HA -0.042 4.302 4.340 0.007 0.000 0.200 165 Q C 2.227 178.129 176.000 -0.163 0.000 0.974 165 Q CA 1.346 57.036 55.803 -0.188 0.000 0.840 165 Q CB -0.078 28.511 28.738 -0.248 0.000 0.898 165 Q HN 0.209 nan 8.270 nan 0.000 0.430 166 A N 0.993 123.730 122.820 -0.138 0.000 1.873 166 A HA -0.153 4.171 4.320 0.007 0.000 0.215 166 A C 2.047 179.562 177.584 -0.115 0.000 1.186 166 A CA 1.067 53.068 52.037 -0.060 0.000 0.616 166 A CB -0.621 18.350 19.000 -0.047 0.000 0.823 166 A HN 0.296 nan 8.150 nan 0.000 0.442 167 I N -0.059 120.358 120.570 -0.255 0.000 2.361 167 I HA -0.210 3.964 4.170 0.007 0.000 0.251 167 I C 2.510 178.467 176.117 -0.266 0.000 1.133 167 I CA 1.048 62.099 61.300 -0.415 0.000 1.413 167 I CB -0.455 37.223 38.000 -0.536 0.000 1.073 167 I HN 0.413 nan 8.210 nan 0.000 0.424 168 G N -0.114 108.560 108.800 -0.210 0.000 2.559 168 G HA2 0.041 4.005 3.960 0.007 0.000 0.216 168 G HA3 0.041 4.005 3.960 0.007 0.000 0.216 168 G C 1.354 176.128 174.900 -0.209 0.000 1.126 168 G CA 0.727 45.718 45.100 -0.182 0.000 0.778 168 G HN 0.597 nan 8.290 nan 0.000 0.543 169 G N -1.673 106.948 108.800 -0.300 0.000 2.163 169 G HA2 -0.208 3.756 3.960 0.007 0.000 0.213 169 G HA3 -0.208 3.756 3.960 0.007 0.000 0.213 169 G C 0.246 174.978 174.900 -0.280 0.000 0.991 169 G CA -0.019 44.776 45.100 -0.509 0.000 0.653 169 G HN 0.637 nan 8.290 nan 0.000 0.518 170 V N 1.574 121.420 119.914 -0.114 0.000 2.655 170 V HA 0.194 4.318 4.120 0.007 0.000 0.300 170 V C 1.325 177.480 176.094 0.102 0.000 1.044 170 V CA 0.772 63.034 62.300 -0.063 0.000 1.095 170 V CB 1.244 32.976 31.823 -0.151 0.000 0.952 170 V HN 0.323 nan 8.190 nan 0.000 0.485 171 D N 3.306 123.715 120.400 0.015 0.000 2.240 171 D HA 0.175 4.819 4.640 0.007 0.000 0.206 171 D C 0.319 176.555 176.300 -0.108 0.000 0.963 171 D CA 1.205 55.197 54.000 -0.012 0.000 0.863 171 D CB 0.717 41.484 40.800 -0.054 0.000 0.973 171 D HN 0.413 nan 8.370 nan 0.000 0.501 172 I N 0.963 121.438 120.570 -0.158 0.000 2.571 172 I HA 0.185 4.359 4.170 0.007 0.000 0.289 172 I C -0.958 175.029 176.117 -0.217 0.000 1.115 172 I CA -0.755 60.428 61.300 -0.195 0.000 1.045 172 I CB 3.211 41.041 38.000 -0.284 0.000 1.238 172 I HN -0.391 nan 8.210 nan 0.000 0.424 173 V N 6.169 125.967 119.914 -0.193 0.000 2.459 173 V HA 0.474 4.598 4.120 0.007 0.000 0.295 173 V C -0.218 175.806 176.094 -0.117 0.000 1.029 173 V CA -0.653 61.480 62.300 -0.278 0.000 0.874 173 V CB 1.952 33.489 31.823 -0.478 0.000 0.985 173 V HN 0.766 nan 8.190 nan 0.000 0.438 174 K N 2.139 122.467 120.400 -0.119 0.000 2.267 174 K HA 0.632 4.956 4.320 0.007 0.000 0.246 174 K C -0.928 175.803 176.600 0.217 0.000 0.954 174 K CA -0.940 55.382 56.287 0.058 0.000 0.824 174 K CB 1.910 34.389 32.500 -0.035 0.000 1.167 174 K HN 0.387 nan 8.250 nan 0.000 0.431 175 D N 1.522 122.131 120.400 0.349 0.000 2.378 175 D HA -0.052 4.593 4.640 0.007 0.000 0.238 175 D C -0.443 175.966 176.300 0.182 0.000 1.180 175 D CA 0.361 54.587 54.000 0.377 0.000 0.895 175 D CB 0.700 41.603 40.800 0.171 0.000 1.192 175 D HN 0.584 nan 8.370 nan 0.000 0.438 176 D N 0.607 121.098 120.400 0.152 0.000 2.424 176 D HA -0.088 4.556 4.640 0.007 0.000 0.244 176 D C 1.021 177.272 176.300 -0.082 0.000 1.134 176 D CA -0.124 53.906 54.000 0.049 0.000 0.881 176 D CB 0.989 41.813 40.800 0.040 0.000 1.191 176 D HN 0.267 nan 8.370 nan 0.000 0.445 177 E N 3.238 123.363 120.200 -0.125 0.000 2.130 177 E HA -0.201 4.153 4.350 0.007 0.000 0.196 177 E C 1.382 177.777 176.600 -0.342 0.000 0.998 177 E CA 1.695 57.918 56.400 -0.295 0.000 0.806 177 E CB -0.396 29.117 29.700 -0.311 0.000 0.738 177 E HN 0.702 nan 8.360 nan 0.000 0.459 178 I N -1.204 119.215 120.570 -0.253 0.000 3.884 178 I HA 0.288 4.462 4.170 0.007 0.000 0.330 178 I C -0.011 175.810 176.117 -0.493 0.000 1.451 178 I CA -0.743 60.371 61.300 -0.310 0.000 1.165 178 I CB 0.045 38.050 38.000 0.009 0.000 1.097 178 I HN -0.057 nan 8.210 nan 0.000 0.404 179 L N 2.191 123.113 121.223 -0.502 0.000 2.283 179 L HA 0.528 4.872 4.340 0.007 0.000 0.287 179 L C -0.910 175.632 176.870 -0.547 0.000 1.073 179 L CA 0.278 54.907 54.840 -0.352 0.000 0.822 179 L CB 0.086 42.039 42.059 -0.177 0.000 1.186 179 L HN 0.021 nan 8.230 nan 0.000 0.436 180 F N 1.819 121.772 119.950 0.005 0.000 2.518 180 F HA 0.468 4.999 4.527 0.007 0.000 0.338 180 F C 0.530 176.338 175.800 0.012 0.000 1.065 180 F CA -0.937 57.073 58.000 0.016 0.000 1.012 180 F CB 0.563 39.573 39.000 0.016 0.000 1.297 180 F HN 0.386 nan 8.300 nan 0.000 0.489 181 E N 2.147 122.482 120.200 0.226 0.000 2.465 181 E HA 0.091 4.445 4.350 0.007 0.000 0.260 181 E C -0.829 175.833 176.600 0.104 0.000 0.980 181 E CA 0.280 56.753 56.400 0.122 0.000 0.927 181 E CB -0.039 29.725 29.700 0.107 0.000 0.934 181 E HN 0.637 nan 8.360 nan 0.000 0.459 182 N N 2.205 120.942 118.700 0.063 0.000 2.825 182 N HA 0.294 5.038 4.740 0.007 0.000 0.253 182 N C -0.230 175.295 175.510 0.025 0.000 1.426 182 N CA -0.200 52.877 53.050 0.045 0.000 0.851 182 N CB 0.879 39.391 38.487 0.043 0.000 1.470 182 N HN 0.318 nan 8.380 nan 0.000 0.517 183 A N 0.293 123.124 122.820 0.017 0.000 2.015 183 A HA 0.072 4.396 4.320 0.007 0.000 0.219 183 A C 1.961 179.548 177.584 0.004 0.000 1.163 183 A CA 0.887 52.930 52.037 0.010 0.000 0.646 183 A CB -0.595 18.409 19.000 0.007 0.000 0.806 183 A HN 0.570 nan 8.150 nan 0.000 0.448 184 L N -0.820 120.402 121.223 -0.001 0.000 2.102 184 L HA 0.017 4.361 4.340 0.007 0.000 0.202 184 L C 1.279 178.143 176.870 -0.009 0.000 1.076 184 L CA 1.449 56.284 54.840 -0.009 0.000 0.761 184 L CB -0.269 41.777 42.059 -0.022 0.000 0.921 184 L HN 0.483 nan 8.230 nan 0.000 0.444 185 T N -2.162 112.386 114.554 -0.011 0.000 3.514 185 T HA 0.362 4.716 4.350 0.007 0.000 0.259 185 T C -2.546 172.154 174.700 -0.000 0.000 1.466 185 T CA -1.730 60.361 62.100 -0.014 0.000 1.562 185 T CB 0.236 69.078 68.868 -0.042 0.000 0.924 185 T HN -0.095 nan 8.240 nan 0.000 0.678 186 P HA 0.112 nan 4.420 nan 0.000 0.272 186 P C 1.439 178.746 177.300 0.013 0.000 1.223 186 P CA -0.719 62.391 63.100 0.016 0.000 0.784 186 P CB 1.338 33.048 31.700 0.017 0.000 0.923 187 L N 1.999 123.227 121.223 0.010 0.000 2.012 187 L HA -0.298 4.046 4.340 0.007 0.000 0.236 187 L C 2.426 179.292 176.870 -0.006 0.000 1.099 187 L CA 3.639 58.475 54.840 -0.006 0.000 0.821 187 L CB -1.382 40.671 42.059 -0.009 0.000 0.918 187 L HN 0.521 nan 8.230 nan 0.000 0.445 188 T N -3.060 111.494 114.554 -0.000 0.000 2.803 188 T HA -0.279 4.075 4.350 0.007 0.000 0.269 188 T C 1.794 176.504 174.700 0.018 0.000 1.052 188 T CA 1.644 63.746 62.100 0.003 0.000 1.136 188 T CB -0.296 68.574 68.868 0.004 0.000 0.864 188 T HN 0.344 nan 8.240 nan 0.000 0.467 189 K N 0.907 121.319 120.400 0.021 0.000 2.062 189 K HA -0.006 4.318 4.320 0.007 0.000 0.205 189 K C 2.762 179.392 176.600 0.049 0.000 1.051 189 K CA 0.574 56.878 56.287 0.028 0.000 0.941 189 K CB -0.061 32.451 32.500 0.020 0.000 0.719 189 K HN 0.281 nan 8.250 nan 0.000 0.440 190 R N 0.449 120.984 120.500 0.059 0.000 2.083 190 R HA -0.131 4.213 4.340 0.007 0.000 0.237 190 R C 2.381 178.816 176.300 0.225 0.000 1.137 190 R CA 1.685 57.864 56.100 0.132 0.000 0.951 190 R CB -0.492 29.896 30.300 0.147 0.000 0.851 190 R HN 0.272 nan 8.270 nan 0.000 0.434 191 I N 0.248 120.886 120.570 0.113 0.000 2.142 191 I HA -0.257 3.917 4.170 0.007 0.000 0.240 191 I C 2.422 178.602 176.117 0.106 0.000 1.078 191 I CA 1.172 62.525 61.300 0.087 0.000 1.343 191 I CB -0.324 37.667 38.000 -0.016 0.000 1.046 191 I HN -0.049 nan 8.210 nan 0.000 0.405 192 V N 0.178 120.132 119.914 0.067 0.000 2.295 192 V HA -0.289 3.835 4.120 0.007 0.000 0.246 192 V C 2.544 178.677 176.094 0.065 0.000 1.049 192 V CA 2.279 64.612 62.300 0.054 0.000 1.024 192 V CB -0.591 31.254 31.823 0.036 0.000 0.648 192 V HN 0.374 nan 8.190 nan 0.000 0.447 193 S N 0.379 116.119 115.700 0.068 0.000 2.368 193 S HA -0.120 4.354 4.470 0.007 0.000 0.225 193 S C 2.051 176.691 174.600 0.067 0.000 1.030 193 S CA 1.355 59.588 58.200 0.056 0.000 0.999 193 S CB -0.689 62.536 63.200 0.041 0.000 0.844 193 S HN 0.702 nan 8.310 nan 0.000 0.459 194 G N 1.569 110.440 108.800 0.118 0.000 2.418 194 G HA2 -0.232 3.732 3.960 0.007 0.000 0.217 194 G HA3 -0.232 3.732 3.960 0.007 0.000 0.217 194 G C 1.296 176.264 174.900 0.113 0.000 1.158 194 G CA 1.043 46.213 45.100 0.116 0.000 0.771 194 G HN 0.494 nan 8.290 nan 0.000 0.545 195 K N 0.254 120.732 120.400 0.129 0.000 2.063 195 K HA -0.168 4.156 4.320 0.007 0.000 0.208 195 K C 2.349 178.985 176.600 0.059 0.000 1.048 195 K CA 1.743 58.081 56.287 0.085 0.000 0.928 195 K CB -0.126 32.414 32.500 0.066 0.000 0.713 195 K HN 0.244 nan 8.250 nan 0.000 0.442 196 E N 0.479 120.712 120.200 0.056 0.000 2.106 196 E HA -0.117 4.237 4.350 0.007 0.000 0.192 196 E C 1.786 178.415 176.600 0.048 0.000 0.984 196 E CA 1.166 57.595 56.400 0.048 0.000 0.806 196 E CB -0.213 29.513 29.700 0.042 0.000 0.750 196 E HN 0.167 nan 8.360 nan 0.000 0.458 197 V N 0.701 120.639 119.914 0.039 0.000 2.261 197 V HA -0.251 3.873 4.120 0.007 0.000 0.246 197 V C 2.486 178.601 176.094 0.035 0.000 1.047 197 V CA 1.834 64.150 62.300 0.028 0.000 1.015 197 V CB -0.489 31.337 31.823 0.005 0.000 0.642 197 V HN 0.308 nan 8.190 nan 0.000 0.446 198 L N -0.415 120.827 121.223 0.032 0.000 2.141 198 L HA -0.183 4.161 4.340 0.007 0.000 0.209 198 L C 2.581 179.501 176.870 0.083 0.000 1.094 198 L CA 1.349 56.211 54.840 0.036 0.000 0.763 198 L CB -0.578 41.488 42.059 0.012 0.000 0.908 198 L HN 0.369 nan 8.230 nan 0.000 0.437 199 Q N 0.179 120.029 119.800 0.083 0.000 2.079 199 Q HA -0.135 4.209 4.340 0.007 0.000 0.200 199 Q C 2.293 178.388 176.000 0.158 0.000 0.974 199 Q CA 2.043 57.920 55.803 0.124 0.000 0.840 199 Q CB -0.188 28.602 28.738 0.087 0.000 0.898 199 Q HN 0.285 nan 8.270 nan 0.000 0.430 200 S N -0.776 114.991 115.700 0.113 0.000 2.356 200 S HA -0.116 4.358 4.470 0.007 0.000 0.223 200 S C 1.880 176.571 174.600 0.151 0.000 1.032 200 S CA 1.301 59.567 58.200 0.110 0.000 1.005 200 S CB -0.398 62.852 63.200 0.084 0.000 0.867 200 S HN 0.288 nan 8.310 nan 0.000 0.449 201 V N 0.594 120.599 119.914 0.152 0.000 2.407 201 V HA -0.173 3.951 4.120 0.007 0.000 0.248 201 V C 1.934 178.188 176.094 0.267 0.000 1.055 201 V CA 1.751 64.170 62.300 0.198 0.000 1.049 201 V CB -0.738 31.116 31.823 0.051 0.000 0.662 201 V HN 0.550 nan 8.190 nan 0.000 0.455 202 Y N 1.359 121.718 120.300 0.099 0.000 2.163 202 Y HA -0.215 4.338 4.550 0.005 0.000 0.288 202 Y C 2.512 178.465 175.900 0.088 0.000 1.136 202 Y CA 2.018 60.165 58.100 0.080 0.000 1.147 202 Y CB -0.320 38.154 38.460 0.024 0.000 0.987 202 Y HN 0.333 nan 8.280 nan 0.000 0.509 203 E N -1.096 119.097 120.200 -0.012 0.000 2.130 203 E HA -0.196 4.158 4.350 0.007 0.000 0.196 203 E C 1.901 178.426 176.600 -0.124 0.000 0.998 203 E CA 1.952 58.292 56.400 -0.100 0.000 0.806 203 E CB -0.081 29.633 29.700 0.022 0.000 0.738 203 E HN 0.452 nan 8.360 nan 0.000 0.459 204 T N -1.124 113.408 114.554 -0.036 0.000 3.021 204 T HA 0.013 4.367 4.350 0.007 0.000 0.245 204 T C 1.055 175.610 174.700 -0.242 0.000 1.028 204 T CA 0.512 62.539 62.100 -0.121 0.000 1.139 204 T CB -0.022 68.791 68.868 -0.092 0.000 0.884 204 T HN 0.190 nan 8.240 nan 0.000 0.457 205 Y N 0.590 120.854 120.300 -0.061 0.000 2.478 205 Y HA 0.370 4.924 4.550 0.006 0.000 0.261 205 Y C 1.987 177.863 175.900 -0.040 0.000 1.127 205 Y CA -0.022 58.061 58.100 -0.029 0.000 1.288 205 Y CB 0.267 38.740 38.460 0.023 0.000 1.084 205 Y HN 0.323 nan 8.280 nan 0.000 0.530 206 G N 0.281 109.059 108.800 -0.037 0.000 2.155 206 G HA2 -0.370 3.594 3.960 0.007 0.000 0.257 206 G HA3 -0.370 3.594 3.960 0.007 0.000 0.257 206 G C -0.181 174.816 174.900 0.162 0.000 0.983 206 G CA 0.593 45.609 45.100 -0.140 0.000 0.676 206 G HN 0.540 nan 8.290 nan 0.000 0.528 207 H N -0.257 118.929 119.070 0.194 0.000 2.511 207 H HA 0.693 5.254 4.556 0.008 0.000 0.328 207 H C -0.084 175.419 175.328 0.292 0.000 1.044 207 H CA -0.915 55.262 56.048 0.215 0.000 1.212 207 H CB 1.255 31.080 29.762 0.106 0.000 1.428 207 H HN 0.090 nan 8.280 nan 0.000 0.483 208 K N 3.418 123.640 120.400 -0.297 0.000 2.234 208 K HA 0.335 4.659 4.320 0.007 0.000 0.277 208 K C -0.945 175.366 176.600 -0.483 0.000 1.038 208 K CA -0.340 55.760 56.287 -0.311 0.000 0.888 208 K CB 0.781 33.044 32.500 -0.396 0.000 1.091 208 K HN 0.669 nan 8.250 nan 0.000 0.467 209 T N 4.593 118.989 114.554 -0.263 0.000 2.888 209 T HA 0.497 4.851 4.350 0.007 0.000 0.284 209 T C -0.500 174.129 174.700 -0.118 0.000 1.017 209 T CA -0.709 61.286 62.100 -0.175 0.000 1.022 209 T CB 0.634 69.459 68.868 -0.072 0.000 1.013 209 T HN 0.364 nan 8.240 nan 0.000 0.465 210 L N 2.370 123.532 121.223 -0.103 0.000 2.334 210 L HA 0.524 4.868 4.340 0.007 0.000 0.273 210 L C -1.122 175.757 176.870 0.014 0.000 1.013 210 L CA -1.205 53.600 54.840 -0.059 0.000 0.816 210 L CB 1.310 43.312 42.059 -0.096 0.000 1.278 210 L HN 0.580 nan 8.230 nan 0.000 0.431 211 Y N 2.170 122.409 120.300 -0.102 0.000 2.334 211 Y HA 0.595 5.149 4.550 0.006 0.000 0.336 211 Y C -0.293 175.561 175.900 -0.078 0.000 0.960 211 Y CA -1.835 56.221 58.100 -0.073 0.000 1.164 211 Y CB 1.413 39.869 38.460 -0.006 0.000 1.155 211 Y HN 0.539 nan 8.280 nan 0.000 0.478 212 A N 6.930 129.792 122.820 0.070 0.000 2.316 212 A HA 0.556 4.880 4.320 0.007 0.000 0.311 212 A C -1.028 176.425 177.584 -0.218 0.000 1.339 212 A CA -0.509 51.446 52.037 -0.136 0.000 0.960 212 A CB 0.055 18.961 19.000 -0.156 0.000 1.152 212 A HN 0.654 nan 8.150 nan 0.000 0.547 213 V N 4.095 123.754 119.914 -0.424 0.000 2.481 213 V HA 0.203 4.327 4.120 0.007 0.000 0.286 213 V C 0.521 176.504 176.094 -0.185 0.000 1.042 213 V CA -0.872 61.160 62.300 -0.446 0.000 0.928 213 V CB 1.258 32.696 31.823 -0.641 0.000 0.986 213 V HN 0.971 nan 8.190 nan 0.000 0.462 214 N N 4.377 123.009 118.700 -0.113 0.000 2.447 214 N HA 0.112 4.856 4.740 0.007 0.000 0.263 214 N C -0.846 174.645 175.510 -0.031 0.000 1.226 214 N CA -0.376 52.635 53.050 -0.064 0.000 0.906 214 N CB 0.519 38.938 38.487 -0.112 0.000 1.060 214 N HN 0.553 nan 8.380 nan 0.000 0.468 215 L N 4.657 125.904 121.223 0.040 0.000 2.277 215 L HA 0.348 4.692 4.340 0.007 0.000 0.284 215 L C 0.132 177.095 176.870 0.155 0.000 1.028 215 L CA -0.075 54.792 54.840 0.045 0.000 0.835 215 L CB 0.816 42.858 42.059 -0.028 0.000 1.215 215 L HN 0.604 nan 8.230 nan 0.000 0.425 216 T N 1.181 115.831 114.554 0.159 0.000 2.676 216 T HA 1.013 5.367 4.350 0.007 0.000 0.269 216 T C 0.273 175.133 174.700 0.266 0.000 0.952 216 T CA -0.409 61.880 62.100 0.315 0.000 1.040 216 T CB 1.246 70.363 68.868 0.414 0.000 1.352 216 T HN 1.280 nan 8.240 nan 0.000 0.554 217 G N 0.267 109.273 108.800 0.343 0.000 2.526 217 G HA2 0.092 4.056 3.960 0.007 0.000 0.250 217 G HA3 0.092 4.056 3.960 0.007 0.000 0.250 217 G C -1.134 173.938 174.900 0.287 0.000 1.289 217 G CA -0.985 44.256 45.100 0.235 0.000 0.947 217 G HN 0.785 nan 8.290 nan 0.000 0.517 218 R N 0.104 120.725 120.500 0.202 0.000 2.543 218 R HA 0.418 4.762 4.340 0.007 0.000 0.277 218 R C 1.906 178.329 176.300 0.205 0.000 1.074 218 R CA 0.433 56.665 56.100 0.219 0.000 1.076 218 R CB -0.041 30.368 30.300 0.181 0.000 0.993 218 R HN 0.695 nan 8.270 nan 0.000 0.459 219 T N 2.218 116.903 114.554 0.219 0.000 2.653 219 T HA -0.175 4.179 4.350 0.007 0.000 0.268 219 T C 1.301 175.882 174.700 -0.198 0.000 1.035 219 T CA 1.667 63.773 62.100 0.009 0.000 1.154 219 T CB -0.215 68.580 68.868 -0.122 0.000 0.862 219 T HN 0.450 nan 8.240 nan 0.000 0.441 220 F N 1.333 121.334 119.950 0.085 0.000 2.771 220 F HA 0.083 4.614 4.527 0.006 0.000 0.299 220 F C 1.627 177.443 175.800 0.027 0.000 1.177 220 F CA 0.230 58.259 58.000 0.047 0.000 1.450 220 F CB -0.128 38.900 39.000 0.046 0.000 1.114 220 F HN 0.132 nan 8.300 nan 0.000 0.587 221 D N -0.953 119.521 120.400 0.123 0.000 2.441 221 D HA 0.129 4.773 4.640 0.007 0.000 0.210 221 D C 2.281 178.583 176.300 0.003 0.000 1.102 221 D CA 0.225 54.270 54.000 0.075 0.000 0.840 221 D CB 0.091 40.939 40.800 0.081 0.000 0.990 221 D HN 0.250 nan 8.370 nan 0.000 0.505 222 L N 0.785 121.974 121.223 -0.056 0.000 2.042 222 L HA -0.188 4.156 4.340 0.007 0.000 0.210 222 L C 2.352 179.136 176.870 -0.143 0.000 1.076 222 L CA 1.327 56.077 54.840 -0.149 0.000 0.749 222 L CB -0.274 41.612 42.059 -0.289 0.000 0.893 222 L HN -0.074 nan 8.230 nan 0.000 0.432 223 K N -0.262 120.074 120.400 -0.106 0.000 2.057 223 K HA -0.236 4.088 4.320 0.007 0.000 0.207 223 K C 2.074 178.642 176.600 -0.053 0.000 1.049 223 K CA 1.568 57.804 56.287 -0.084 0.000 0.931 223 K CB -0.121 32.350 32.500 -0.049 0.000 0.714 223 K HN 0.338 nan 8.250 nan 0.000 0.440 224 E N 1.279 121.464 120.200 -0.025 0.000 2.051 224 E HA -0.193 4.161 4.350 0.007 0.000 0.192 224 E C 1.488 178.075 176.600 -0.022 0.000 0.991 224 E CA 1.411 57.804 56.400 -0.012 0.000 0.799 224 E CB 0.013 29.719 29.700 0.010 0.000 0.748 224 E HN 0.326 nan 8.360 nan 0.000 0.449 225 N N -0.048 118.634 118.700 -0.030 0.000 2.188 225 N HA -0.127 4.617 4.740 0.007 0.000 0.184 225 N C 1.817 177.293 175.510 -0.057 0.000 1.018 225 N CA 0.869 53.899 53.050 -0.033 0.000 0.858 225 N CB -0.119 38.351 38.487 -0.027 0.000 0.989 225 N HN 0.191 nan 8.380 nan 0.000 0.426 226 A N 1.511 124.280 122.820 -0.086 0.000 1.902 226 A HA -0.147 4.177 4.320 0.007 0.000 0.217 226 A C 1.983 179.527 177.584 -0.067 0.000 1.181 226 A CA 1.358 53.334 52.037 -0.101 0.000 0.623 226 A CB -0.235 18.679 19.000 -0.142 0.000 0.818 226 A HN 0.186 nan 8.150 nan 0.000 0.443 227 K N -0.731 119.639 120.400 -0.050 0.000 2.155 227 K HA -0.030 4.294 4.320 0.007 0.000 0.203 227 K C 2.239 178.824 176.600 -0.025 0.000 1.052 227 K CA 1.053 57.321 56.287 -0.032 0.000 0.948 227 K CB -0.112 32.374 32.500 -0.023 0.000 0.728 227 K HN 0.380 nan 8.250 nan 0.000 0.448 228 R N 0.503 120.988 120.500 -0.025 0.000 2.092 228 R HA -0.058 4.286 4.340 0.007 0.000 0.231 228 R C 2.371 178.656 176.300 -0.024 0.000 1.119 228 R CA 1.230 57.319 56.100 -0.018 0.000 0.970 228 R CB -0.305 29.988 30.300 -0.013 0.000 0.864 228 R HN 0.162 nan 8.270 nan 0.000 0.440 229 A N 0.671 123.468 122.820 -0.038 0.000 1.877 229 A HA -0.115 4.209 4.320 0.007 0.000 0.216 229 A C 2.345 179.903 177.584 -0.044 0.000 1.186 229 A CA 1.359 53.366 52.037 -0.051 0.000 0.620 229 A CB -0.606 18.349 19.000 -0.075 0.000 0.822 229 A HN 0.108 nan 8.150 nan 0.000 0.443 230 V N 0.146 120.037 119.914 -0.038 0.000 2.287 230 V HA -0.344 3.781 4.120 0.007 0.000 0.248 230 V C 2.762 178.847 176.094 -0.015 0.000 1.053 230 V CA 2.414 64.699 62.300 -0.025 0.000 1.027 230 V CB -0.835 30.978 31.823 -0.016 0.000 0.646 230 V HN 0.789 nan 8.190 nan 0.000 0.447 231 Q N -0.101 119.692 119.800 -0.012 0.000 2.135 231 Q HA -0.217 4.127 4.340 0.007 0.000 0.204 231 Q C 2.092 178.090 176.000 -0.003 0.000 0.981 231 Q CA 1.968 57.768 55.803 -0.005 0.000 0.856 231 Q CB -0.269 28.467 28.738 -0.004 0.000 0.902 231 Q HN 0.651 nan 8.270 nan 0.000 0.425 232 A N -0.442 122.374 122.820 -0.007 0.000 2.168 232 A HA 0.178 4.502 4.320 0.007 0.000 0.215 232 A C 1.426 179.011 177.584 0.000 0.000 1.152 232 A CA 1.069 53.105 52.037 -0.002 0.000 0.716 232 A CB -0.333 18.664 19.000 -0.006 0.000 0.794 232 A HN 0.671 nan 8.150 nan 0.000 0.465 233 G N -2.235 106.561 108.800 -0.007 0.000 2.135 233 G HA2 0.211 4.175 3.960 0.007 0.000 0.183 233 G HA3 0.211 4.175 3.960 0.007 0.000 0.183 233 G C 0.287 175.177 174.900 -0.017 0.000 1.004 233 G CA 0.068 45.165 45.100 -0.005 0.000 0.677 233 G HN 1.479 nan 8.290 nan 0.000 0.512 234 A N -0.114 122.681 122.820 -0.041 0.000 2.531 234 A HA 0.512 4.836 4.320 0.007 0.000 0.236 234 A C 1.220 178.760 177.584 -0.073 0.000 1.062 234 A CA 1.058 53.046 52.037 -0.081 0.000 0.760 234 A CB 0.359 19.291 19.000 -0.112 0.000 0.995 234 A HN 0.226 nan 8.150 nan 0.000 0.501 235 D N 0.190 120.538 120.400 -0.087 0.000 2.202 235 D HA 0.121 4.765 4.640 0.007 0.000 0.214 235 D C 0.327 176.555 176.300 -0.120 0.000 0.967 235 D CA 1.223 55.171 54.000 -0.086 0.000 0.871 235 D CB 0.112 40.875 40.800 -0.061 0.000 1.020 235 D HN 0.390 nan 8.370 nan 0.000 0.474 236 I N 1.043 121.533 120.570 -0.132 0.000 2.686 236 I HA 0.295 4.469 4.170 0.007 0.000 0.295 236 I C -0.402 175.639 176.117 -0.127 0.000 1.114 236 I CA -0.702 60.524 61.300 -0.123 0.000 1.038 236 I CB 2.126 40.039 38.000 -0.144 0.000 1.238 236 I HN -0.168 nan 8.210 nan 0.000 0.420 237 L N 5.173 126.347 121.223 -0.080 0.000 2.272 237 L HA 0.421 4.765 4.340 0.007 0.000 0.289 237 L C -0.434 176.427 176.870 -0.015 0.000 1.032 237 L CA -0.809 53.985 54.840 -0.076 0.000 0.810 237 L CB 1.613 43.619 42.059 -0.088 0.000 1.205 237 L HN 0.327 nan 8.230 nan 0.000 0.422 238 L N 4.392 125.608 121.223 -0.013 0.000 2.276 238 L HA 0.494 4.838 4.340 0.007 0.000 0.286 238 L C -1.095 175.882 176.870 0.179 0.000 1.061 238 L CA 0.309 55.180 54.840 0.051 0.000 0.807 238 L CB 0.804 42.861 42.059 -0.003 0.000 1.177 238 L HN 0.338 nan 8.230 nan 0.000 0.429 239 F N 4.615 124.575 119.950 0.017 0.000 2.539 239 F HA 0.466 4.998 4.527 0.008 0.000 0.318 239 F C -0.158 175.709 175.800 0.113 0.000 1.135 239 F CA -0.989 57.028 58.000 0.029 0.000 0.915 239 F CB 1.353 40.341 39.000 -0.021 0.000 1.176 239 F HN 0.467 nan 8.300 nan 0.000 0.440 240 N N 5.867 124.405 118.700 -0.271 0.000 3.050 240 N HA 0.095 4.839 4.740 0.007 0.000 0.289 240 N C 1.399 176.603 175.510 -0.510 0.000 1.209 240 N CA 0.111 53.050 53.050 -0.185 0.000 1.154 240 N CB 0.896 39.367 38.487 -0.027 0.000 1.444 240 N HN 0.493 nan 8.380 nan 0.000 0.529 241 V N 0.323 119.885 119.914 -0.586 0.000 2.277 241 V HA -0.289 3.835 4.120 0.007 0.000 0.253 241 V C 1.452 177.213 176.094 -0.556 0.000 1.067 241 V CA 1.742 63.635 62.300 -0.679 0.000 1.047 241 V CB -0.607 30.859 31.823 -0.595 0.000 0.649 241 V HN 0.450 nan 8.190 nan 0.000 0.447 242 F N 0.167 120.097 119.950 -0.034 0.000 2.802 242 F HA 0.231 4.763 4.527 0.007 0.000 0.300 242 F C 2.048 177.861 175.800 0.023 0.000 1.168 242 F CA 0.692 58.724 58.000 0.054 0.000 1.433 242 F CB -0.622 38.453 39.000 0.126 0.000 1.115 242 F HN 0.095 nan 8.300 nan 0.000 0.582 243 A N -1.887 120.920 122.820 -0.021 0.000 2.195 243 A HA 0.067 4.391 4.320 0.007 0.000 0.210 243 A C 1.233 178.572 177.584 -0.409 0.000 1.165 243 A CA 0.820 52.736 52.037 -0.202 0.000 0.806 243 A CB -0.404 18.411 19.000 -0.308 0.000 0.847 243 A HN 0.401 nan 8.150 nan 0.000 0.482 244 Y N -1.060 119.178 120.300 -0.105 0.000 2.678 244 Y HA 0.460 5.015 4.550 0.008 0.000 0.274 244 Y C 1.227 177.121 175.900 -0.010 0.000 1.114 244 Y CA 0.266 58.340 58.100 -0.043 0.000 1.274 244 Y CB 0.490 38.949 38.460 -0.003 0.000 1.438 244 Y HN 0.379 nan 8.280 nan 0.000 0.493 245 G N -0.497 108.362 108.800 0.098 0.000 2.351 245 G HA2 -0.039 3.925 3.960 0.007 0.000 0.472 245 G HA3 -0.039 3.925 3.960 0.007 0.000 0.472 245 G C -0.165 174.727 174.900 -0.014 0.000 1.570 245 G CA -0.622 44.506 45.100 0.047 0.000 0.921 245 G HN 0.143 nan 8.290 nan 0.000 0.674 246 L N 0.446 121.617 121.223 -0.087 0.000 2.081 246 L HA -0.081 4.263 4.340 0.007 0.000 0.212 246 L C 2.543 179.440 176.870 0.046 0.000 1.080 246 L CA 2.141 56.937 54.840 -0.073 0.000 0.754 246 L CB -0.133 41.898 42.059 -0.047 0.000 0.893 246 L HN 0.768 nan 8.230 nan 0.000 0.433 247 D N -0.696 119.750 120.400 0.076 0.000 2.219 247 D HA -0.141 4.504 4.640 0.007 0.000 0.205 247 D C 2.043 178.387 176.300 0.072 0.000 0.970 247 D CA 0.738 54.796 54.000 0.097 0.000 0.851 247 D CB 0.259 41.117 40.800 0.097 0.000 0.943 247 D HN 0.048 nan 8.370 nan 0.000 0.488 248 V N 0.370 120.331 119.914 0.079 0.000 2.379 248 V HA -0.135 3.989 4.120 0.007 0.000 0.245 248 V C 2.402 178.521 176.094 0.042 0.000 1.044 248 V CA 1.276 63.610 62.300 0.058 0.000 1.036 248 V CB -0.525 31.379 31.823 0.134 0.000 0.664 248 V HN 0.289 nan 8.190 nan 0.000 0.453 249 L N 0.409 121.727 121.223 0.159 0.000 2.012 249 L HA -0.241 4.103 4.340 0.007 0.000 0.210 249 L C 2.452 179.339 176.870 0.028 0.000 1.073 249 L CA 2.420 57.331 54.840 0.118 0.000 0.748 249 L CB -0.940 41.227 42.059 0.181 0.000 0.891 249 L HN 0.398 nan 8.230 nan 0.000 0.431 250 Q N -0.811 119.027 119.800 0.063 0.000 2.077 250 Q HA -0.225 4.119 4.340 0.007 0.000 0.206 250 Q C 2.178 178.199 176.000 0.036 0.000 0.989 250 Q CA 2.334 58.183 55.803 0.077 0.000 0.853 250 Q CB -0.124 28.695 28.738 0.136 0.000 0.907 250 Q HN 0.672 nan 8.270 nan 0.000 0.418 251 S N 0.439 116.145 115.700 0.010 0.000 2.382 251 S HA -0.099 4.375 4.470 0.007 0.000 0.228 251 S C 1.845 176.416 174.600 -0.048 0.000 1.027 251 S CA 0.945 59.136 58.200 -0.015 0.000 0.991 251 S CB -0.154 63.031 63.200 -0.025 0.000 0.823 251 S HN 0.344 nan 8.310 nan 0.000 0.469 252 L N 0.982 122.147 121.223 -0.097 0.000 2.027 252 L HA -0.069 4.276 4.340 0.007 0.000 0.206 252 L C 2.790 179.621 176.870 -0.064 0.000 1.074 252 L CA 1.196 55.955 54.840 -0.136 0.000 0.745 252 L CB -0.698 41.193 42.059 -0.279 0.000 0.898 252 L HN 0.308 nan 8.230 nan 0.000 0.433 253 A N -0.128 122.676 122.820 -0.028 0.000 1.972 253 A HA -0.199 4.125 4.320 0.007 0.000 0.219 253 A C 2.088 179.685 177.584 0.022 0.000 1.169 253 A CA 1.502 53.551 52.037 0.021 0.000 0.635 253 A CB -0.393 18.637 19.000 0.050 0.000 0.810 253 A HN 0.476 nan 8.150 nan 0.000 0.446 254 E N -0.174 120.034 120.200 0.014 0.000 2.358 254 E HA -0.062 4.292 4.350 0.007 0.000 0.195 254 E C -0.120 176.479 176.600 -0.001 0.000 1.010 254 E CA 0.053 56.460 56.400 0.012 0.000 0.856 254 E CB 0.079 29.788 29.700 0.014 0.000 0.795 254 E HN 0.444 nan 8.360 nan 0.000 0.504 255 D N 1.601 121.995 120.400 -0.009 0.000 2.325 255 D HA -0.049 4.595 4.640 0.007 0.000 0.251 255 D C 0.251 176.546 176.300 -0.008 0.000 1.196 255 D CA -0.125 53.867 54.000 -0.012 0.000 0.866 255 D CB 0.897 41.682 40.800 -0.024 0.000 1.101 255 D HN 0.037 nan 8.370 nan 0.000 0.476 256 D N 2.245 122.640 120.400 -0.009 0.000 2.363 256 D HA -0.120 4.524 4.640 0.007 0.000 0.226 256 D C 0.627 176.926 176.300 -0.003 0.000 1.020 256 D CA 0.552 54.545 54.000 -0.010 0.000 0.892 256 D CB -0.097 40.692 40.800 -0.018 0.000 0.900 256 D HN 0.478 nan 8.370 nan 0.000 0.531 257 E N -0.307 119.891 120.200 -0.003 0.000 2.437 257 E HA 0.234 4.588 4.350 0.007 0.000 0.189 257 E C 0.158 176.758 176.600 -0.001 0.000 1.054 257 E CA -0.051 56.348 56.400 -0.002 0.000 0.874 257 E CB 0.383 30.080 29.700 -0.005 0.000 1.011 257 E HN 0.385 nan 8.360 nan 0.000 0.474 258 I N 2.125 122.698 120.570 0.005 0.000 2.833 258 I HA 0.148 4.322 4.170 0.007 0.000 0.286 258 I C -2.149 174.003 176.117 0.058 0.000 1.287 258 I CA -1.477 59.829 61.300 0.009 0.000 1.046 258 I CB 1.302 39.290 38.000 -0.020 0.000 1.612 258 I HN -0.175 nan 8.210 nan 0.000 0.585 259 P HA 0.073 nan 4.420 nan 0.000 0.246 259 P C -0.186 177.295 177.300 0.301 0.000 1.686 259 P CA 0.257 63.449 63.100 0.153 0.000 0.867 259 P CB -0.097 31.662 31.700 0.098 0.000 1.733 260 V N -4.180 115.890 119.914 0.261 0.000 3.040 260 V HA 0.732 4.856 4.120 0.007 0.000 0.312 260 V C -3.089 173.061 176.094 0.093 0.000 1.115 260 V CA -3.355 59.014 62.300 0.115 0.000 0.998 260 V CB 1.732 33.545 31.823 -0.017 0.000 1.042 260 V HN -0.237 nan 8.190 nan 0.000 0.433 261 P HA 0.506 nan 4.420 nan 0.000 0.272 261 P C -0.851 176.487 177.300 0.063 0.000 1.230 261 P CA -0.059 62.958 63.100 -0.137 0.000 0.788 261 P CB 0.461 31.989 31.700 -0.287 0.000 0.949 262 I N 1.491 122.162 120.570 0.168 0.000 2.436 262 I HA 0.417 4.591 4.170 0.007 0.000 0.289 262 I C -0.042 176.248 176.117 0.289 0.000 1.010 262 I CA -0.668 60.727 61.300 0.159 0.000 1.098 262 I CB 1.635 39.703 38.000 0.114 0.000 1.266 262 I HN 0.216 nan 8.210 nan 0.000 0.434 263 M N 6.274 126.009 119.600 0.225 0.000 2.101 263 M HA 0.645 5.129 4.480 0.007 0.000 0.340 263 M C -0.622 175.799 176.300 0.202 0.000 1.057 263 M CA -0.419 55.017 55.300 0.226 0.000 0.984 263 M CB 1.196 33.738 32.600 -0.096 0.000 1.560 263 M HN 0.704 nan 8.290 nan 0.000 0.435 264 A N 4.289 127.247 122.820 0.230 0.000 2.331 264 A HA 0.364 4.688 4.320 0.007 0.000 0.283 264 A C -1.033 176.662 177.584 0.184 0.000 1.142 264 A CA -0.391 51.770 52.037 0.206 0.000 0.812 264 A CB 0.295 19.406 19.000 0.185 0.000 1.074 264 A HN 0.908 nan 8.150 nan 0.000 0.497 265 H N 4.309 123.436 119.070 0.095 0.000 2.469 265 H HA 0.368 4.927 4.556 0.007 0.000 0.342 265 H C -2.097 173.319 175.328 0.147 0.000 1.115 265 H CA -1.845 54.252 56.048 0.082 0.000 1.204 265 H CB 2.351 32.136 29.762 0.038 0.000 1.492 265 H HN 0.437 nan 8.280 nan 0.000 0.499 266 P HA 0.030 nan 4.420 nan 0.000 0.242 266 P C 0.089 177.517 177.300 0.213 0.000 1.197 266 P CA -0.025 63.153 63.100 0.130 0.000 0.765 266 P CB -0.112 31.580 31.700 -0.014 0.000 0.936 267 A N 0.579 123.642 122.820 0.405 0.000 2.584 267 A HA 0.141 4.465 4.320 0.007 0.000 0.239 267 A C 1.450 179.168 177.584 0.223 0.000 1.043 267 A CA 0.740 52.966 52.037 0.314 0.000 0.756 267 A CB -0.578 18.593 19.000 0.286 0.000 0.963 267 A HN 0.125 nan 8.150 nan 0.000 0.511 268 V N 0.864 120.861 119.914 0.138 0.000 0.971 268 V HA -0.362 3.762 4.120 0.007 0.000 0.059 268 V C 2.216 178.366 176.094 0.092 0.000 2.449 268 V CA 2.727 65.086 62.300 0.098 0.000 3.363 268 V CB -2.626 29.263 31.823 0.111 0.000 1.322 268 V HN 1.732 nan 8.190 nan 0.000 1.083 269 S N 1.072 116.813 115.700 0.068 0.000 2.442 269 S HA -0.054 4.420 4.470 0.007 0.000 0.236 269 S C 1.894 176.472 174.600 -0.037 0.000 1.007 269 S CA 1.946 60.070 58.200 -0.127 0.000 0.965 269 S CB -0.496 62.344 63.200 -0.600 0.000 0.773 269 S HN 1.382 nan 8.310 nan 0.000 0.504 270 G N 1.361 110.148 108.800 -0.022 0.000 2.448 270 G HA2 0.063 4.027 3.960 0.007 0.000 0.219 270 G HA3 0.063 4.027 3.960 0.007 0.000 0.219 270 G C 1.594 176.486 174.900 -0.014 0.000 1.127 270 G CA 0.636 45.726 45.100 -0.016 0.000 0.766 270 G HN 0.798 nan 8.290 nan 0.000 0.552 271 A N -0.243 122.548 122.820 -0.050 0.000 2.019 271 A HA 0.058 4.382 4.320 0.007 0.000 0.219 271 A C 2.106 179.616 177.584 -0.124 0.000 1.164 271 A CA 1.315 53.277 52.037 -0.125 0.000 0.644 271 A CB -0.403 18.457 19.000 -0.234 0.000 0.805 271 A HN 0.443 nan 8.150 nan 0.000 0.449 272 Y N -0.064 120.205 120.300 -0.050 0.000 2.389 272 Y HA -0.015 4.539 4.550 0.007 0.000 0.292 272 Y C 2.808 178.682 175.900 -0.043 0.000 1.117 272 Y CA 1.259 59.336 58.100 -0.039 0.000 1.195 272 Y CB 0.053 38.450 38.460 -0.104 0.000 1.076 272 Y HN 0.402 nan 8.280 nan 0.000 0.548 273 S N -1.024 114.729 115.700 0.088 0.000 2.524 273 S HA 0.276 4.750 4.470 0.007 0.000 0.215 273 S C 1.917 176.523 174.600 0.010 0.000 0.986 273 S CA 0.178 58.387 58.200 0.014 0.000 0.911 273 S CB -0.102 63.062 63.200 -0.060 0.000 0.805 273 S HN 0.225 nan 8.310 nan 0.000 0.501 274 A N 1.848 124.679 122.820 0.018 0.000 1.940 274 A HA 0.098 4.422 4.320 0.007 0.000 0.219 274 A C 1.525 179.120 177.584 0.019 0.000 1.176 274 A CA 1.300 53.343 52.037 0.011 0.000 0.631 274 A CB -0.868 18.137 19.000 0.009 0.000 0.814 274 A HN 0.549 nan 8.150 nan 0.000 0.446 275 S N -1.145 114.587 115.700 0.054 0.000 2.584 275 S HA 0.313 4.787 4.470 0.007 0.000 0.273 275 S C 0.785 175.395 174.600 0.017 0.000 1.311 275 S CA -0.450 57.787 58.200 0.061 0.000 1.034 275 S CB 0.788 64.101 63.200 0.189 0.000 0.939 275 S HN 0.411 nan 8.310 nan 0.000 0.513 276 K N 3.058 123.438 120.400 -0.034 0.000 2.379 276 K HA 0.246 4.570 4.320 0.007 0.000 0.194 276 K C 1.057 177.599 176.600 -0.098 0.000 1.031 276 K CA 0.355 56.619 56.287 -0.039 0.000 1.037 276 K CB 0.054 32.540 32.500 -0.023 0.000 0.824 276 K HN 0.563 nan 8.250 nan 0.000 0.516 277 L N -0.754 120.315 121.223 -0.257 0.000 2.470 277 L HA 0.173 4.517 4.340 0.007 0.000 0.219 277 L C 0.307 176.839 176.870 -0.563 0.000 1.071 277 L CA 0.181 54.674 54.840 -0.579 0.000 0.850 277 L CB 0.114 41.560 42.059 -1.022 0.000 1.040 277 L HN -0.010 nan 8.230 nan 0.000 0.475 278 Y N -0.704 119.641 120.300 0.074 0.000 2.773 278 Y HA 0.739 5.293 4.550 0.007 0.000 0.323 278 Y C 0.967 176.962 175.900 0.158 0.000 1.183 278 Y CA -0.551 57.638 58.100 0.148 0.000 1.144 278 Y CB 0.147 38.680 38.460 0.122 0.000 1.340 278 Y HN 0.022 nan 8.280 nan 0.000 0.531 279 G N -0.348 108.731 108.800 0.464 0.000 2.542 279 G HA2 -0.057 3.907 3.960 0.007 0.000 0.235 279 G HA3 -0.057 3.907 3.960 0.007 0.000 0.235 279 G C -1.694 173.249 174.900 0.072 0.000 1.286 279 G CA -0.441 44.857 45.100 0.330 0.000 0.904 279 G HN 0.850 nan 8.290 nan 0.000 0.577 280 V N 0.655 120.566 119.914 -0.006 0.000 2.656 280 V HA 0.670 4.794 4.120 0.007 0.000 0.307 280 V C 0.866 176.870 176.094 -0.151 0.000 1.051 280 V CA 0.046 62.227 62.300 -0.198 0.000 0.893 280 V CB 1.570 33.244 31.823 -0.248 0.000 0.999 280 V HN 1.810 nan 8.190 nan 0.000 0.426 281 S N 2.438 118.028 115.700 -0.182 0.000 2.572 281 S HA 0.096 4.570 4.470 0.007 0.000 0.279 281 S C 1.393 175.887 174.600 -0.176 0.000 1.341 281 S CA 0.515 58.626 58.200 -0.148 0.000 1.043 281 S CB 1.292 64.406 63.200 -0.143 0.000 0.887 281 S HN 0.796 nan 8.310 nan 0.000 0.516 282 S N 2.889 118.503 115.700 -0.144 0.000 2.368 282 S HA 0.007 4.482 4.470 0.007 0.000 0.225 282 S C -0.944 173.548 174.600 -0.180 0.000 1.030 282 S CA 1.330 59.433 58.200 -0.161 0.000 0.999 282 S CB -1.448 61.681 63.200 -0.119 0.000 0.844 282 S HN 0.732 nan 8.310 nan 0.000 0.459 283 P HA -0.053 nan 4.420 nan 0.000 0.216 283 P C 1.518 178.654 177.300 -0.273 0.000 1.150 283 P CA 0.666 63.684 63.100 -0.137 0.000 0.837 283 P CB -0.035 31.657 31.700 -0.013 0.000 0.786 284 L N -1.305 119.711 121.223 -0.345 0.000 2.044 284 L HA -0.084 4.260 4.340 0.007 0.000 0.205 284 L C 2.111 178.790 176.870 -0.319 0.000 1.075 284 L CA 1.747 56.331 54.840 -0.427 0.000 0.747 284 L CB -1.274 40.558 42.059 -0.378 0.000 0.903 284 L HN -0.130 nan 8.230 nan 0.000 0.435 285 L N -1.095 119.974 121.223 -0.257 0.000 1.988 285 L HA -0.186 4.158 4.340 0.007 0.000 0.207 285 L C 2.334 179.182 176.870 -0.036 0.000 1.071 285 L CA 1.379 56.109 54.840 -0.183 0.000 0.744 285 L CB -0.530 41.295 42.059 -0.390 0.000 0.893 285 L HN 0.245 nan 8.230 nan 0.000 0.433 286 L N -1.173 119.994 121.223 -0.094 0.000 2.492 286 L HA 0.063 4.407 4.340 0.007 0.000 0.223 286 L C 1.996 178.852 176.870 -0.022 0.000 1.132 286 L CA 0.506 55.352 54.840 0.010 0.000 0.850 286 L CB -0.591 41.458 42.059 -0.017 0.000 0.966 286 L HN 0.286 nan 8.230 nan 0.000 0.454 287 G N -0.051 108.686 108.800 -0.104 0.000 2.598 287 G HA2 -0.053 3.911 3.960 0.007 0.000 0.225 287 G HA3 -0.053 3.911 3.960 0.007 0.000 0.225 287 G C 1.348 176.163 174.900 -0.141 0.000 1.631 287 G CA 0.084 45.138 45.100 -0.077 0.000 0.821 287 G HN 0.007 nan 8.290 nan 0.000 0.610 288 K N 0.014 120.231 120.400 -0.306 0.000 1.985 288 K HA 0.057 4.381 4.320 0.007 0.000 0.210 288 K C 2.579 178.712 176.600 -0.779 0.000 1.047 288 K CA 1.183 57.111 56.287 -0.599 0.000 0.932 288 K CB -0.395 31.604 32.500 -0.836 0.000 0.716 288 K HN 0.259 nan 8.250 nan 0.000 0.439 289 L N 1.004 121.891 121.223 -0.561 0.000 2.083 289 L HA -0.186 4.159 4.340 0.007 0.000 0.209 289 L C 2.520 179.246 176.870 -0.240 0.000 1.083 289 L CA 0.929 55.510 54.840 -0.432 0.000 0.752 289 L CB -0.443 41.480 42.059 -0.226 0.000 0.899 289 L HN 0.290 nan 8.230 nan 0.000 0.433 290 L N -0.372 120.777 121.223 -0.122 0.000 2.046 290 L HA -0.224 4.120 4.340 0.007 0.000 0.208 290 L C 2.905 179.744 176.870 -0.052 0.000 1.077 290 L CA 1.257 56.079 54.840 -0.030 0.000 0.747 290 L CB -0.464 41.635 42.059 0.066 0.000 0.896 290 L HN 0.291 nan 8.230 nan 0.000 0.432 291 R N -0.729 119.712 120.500 -0.099 0.000 2.073 291 R HA -0.218 4.126 4.340 0.007 0.000 0.234 291 R C 2.453 178.669 176.300 -0.139 0.000 1.134 291 R CA 1.742 57.800 56.100 -0.070 0.000 0.952 291 R CB -0.324 29.954 30.300 -0.036 0.000 0.850 291 R HN 0.184 nan 8.270 nan 0.000 0.433 292 Y N 0.202 120.148 120.300 -0.590 0.000 2.224 292 Y HA -0.060 4.494 4.550 0.007 0.000 0.289 292 Y C 2.350 178.023 175.900 -0.378 0.000 1.146 292 Y CA 0.733 58.284 58.100 -0.916 0.000 1.182 292 Y CB -0.845 36.970 38.460 -1.074 0.000 0.983 292 Y HN 0.253 nan 8.280 nan 0.000 0.524 293 A N -0.968 121.832 122.820 -0.034 0.000 2.119 293 A HA 0.291 4.615 4.320 0.007 0.000 0.217 293 A C 2.071 179.695 177.584 0.068 0.000 1.153 293 A CA 1.422 53.502 52.037 0.072 0.000 0.692 293 A CB -0.812 18.212 19.000 0.041 0.000 0.799 293 A HN 0.609 nan 8.150 nan 0.000 0.458 294 G N -2.807 106.014 108.800 0.036 0.000 2.183 294 G HA2 0.232 4.196 3.960 0.007 0.000 0.168 294 G HA3 0.232 4.196 3.960 0.007 0.000 0.168 294 G C 0.248 175.199 174.900 0.085 0.000 1.008 294 G CA 0.012 45.151 45.100 0.064 0.000 0.677 294 G HN 1.406 nan 8.290 nan 0.000 0.498 295 A N 0.479 123.348 122.820 0.083 0.000 2.454 295 A HA 0.563 4.887 4.320 0.007 0.000 0.260 295 A C 1.071 178.724 177.584 0.115 0.000 1.106 295 A CA 0.628 52.742 52.037 0.127 0.000 0.780 295 A CB 0.301 19.385 19.000 0.139 0.000 1.044 295 A HN 0.210 nan 8.150 nan 0.000 0.498 296 D N 1.114 121.593 120.400 0.131 0.000 2.289 296 D HA 0.099 4.743 4.640 0.007 0.000 0.207 296 D C -0.523 175.649 176.300 -0.213 0.000 0.966 296 D CA 1.386 55.364 54.000 -0.038 0.000 0.868 296 D CB 0.149 40.902 40.800 -0.079 0.000 0.943 296 D HN 0.560 nan 8.370 nan 0.000 0.514 297 F N -0.397 119.640 119.950 0.145 0.000 2.588 297 F HA 0.293 4.823 4.527 0.006 0.000 0.310 297 F C -0.021 175.856 175.800 0.128 0.000 1.082 297 F CA -1.004 57.084 58.000 0.147 0.000 0.929 297 F CB 2.292 41.332 39.000 0.068 0.000 1.254 297 F HN -0.430 nan 8.300 nan 0.000 0.455 298 S N 2.867 118.773 115.700 0.343 0.000 2.707 298 S HA 0.715 5.189 4.470 0.007 0.000 0.303 298 S C -1.413 173.323 174.600 0.227 0.000 1.132 298 S CA -0.471 57.901 58.200 0.286 0.000 1.046 298 S CB 0.471 63.856 63.200 0.309 0.000 1.004 298 S HN 0.480 nan 8.310 nan 0.000 0.483 299 L N 6.125 127.398 121.223 0.084 0.000 2.312 299 L HA 0.733 5.077 4.340 0.007 0.000 0.281 299 L C -0.346 176.499 176.870 -0.041 0.000 1.070 299 L CA -0.002 54.752 54.840 -0.144 0.000 0.805 299 L CB 0.618 42.545 42.059 -0.221 0.000 1.174 299 L HN 0.700 nan 8.230 nan 0.000 0.434 300 F N 1.152 121.034 119.950 -0.113 0.000 2.654 300 F HA 0.718 5.249 4.527 0.007 0.000 0.308 300 F C -2.888 172.847 175.800 -0.108 0.000 1.108 300 F CA -3.001 54.938 58.000 -0.103 0.000 0.957 300 F CB 0.575 39.538 39.000 -0.062 0.000 1.309 300 F HN 0.203 nan 8.300 nan 0.000 0.446 301 P HA 0.112 nan 4.420 nan 0.000 0.264 301 P C -0.358 176.988 177.300 0.076 0.000 1.183 301 P CA 0.176 63.299 63.100 0.037 0.000 0.763 301 P CB 0.761 32.483 31.700 0.037 0.000 0.807 302 S N 4.186 119.851 115.700 -0.057 0.000 2.652 302 S HA 0.422 4.896 4.470 0.007 0.000 0.270 302 S C -1.781 172.692 174.600 -0.212 0.000 1.243 302 S CA -1.139 56.997 58.200 -0.107 0.000 0.999 302 S CB 0.525 63.667 63.200 -0.095 0.000 0.973 302 S HN 0.351 nan 8.310 nan 0.000 0.544 303 P HA 0.257 nan 4.420 nan 0.000 0.249 303 P C -1.085 175.857 177.300 -0.598 0.000 1.544 303 P CA 0.000 62.815 63.100 -0.475 0.000 0.932 303 P CB -0.402 31.047 31.700 -0.418 0.000 1.524 312 E N 1.105 121.274 120.200 -0.053 0.000 2.268 312 E HA -0.207 4.147 4.350 0.007 0.000 0.195 312 E C 1.219 177.787 176.600 -0.053 0.000 0.995 312 E CA 1.078 57.443 56.400 -0.058 0.000 0.836 312 E CB 0.241 29.913 29.700 -0.046 0.000 0.763 312 E HN 0.493 nan 8.360 nan 0.000 0.491 313 E N 1.374 121.548 120.200 -0.043 0.000 2.038 313 E HA -0.230 4.124 4.350 0.007 0.000 0.195 313 E C 1.949 178.505 176.600 -0.073 0.000 1.000 313 E CA 1.636 58.007 56.400 -0.050 0.000 0.803 313 E CB -0.199 29.477 29.700 -0.040 0.000 0.750 313 E HN 0.234 nan 8.360 nan 0.000 0.448 314 A N 0.355 123.161 122.820 -0.024 0.000 1.908 314 A HA -0.156 4.168 4.320 0.007 0.000 0.218 314 A C 2.321 179.937 177.584 0.053 0.000 1.181 314 A CA 1.568 53.633 52.037 0.046 0.000 0.627 314 A CB -0.790 18.375 19.000 0.277 0.000 0.818 314 A HN 0.355 nan 8.150 nan 0.000 0.445 315 L N -1.008 120.223 121.223 0.014 0.000 2.201 315 L HA -0.151 4.193 4.340 0.007 0.000 0.212 315 L C 3.007 179.831 176.870 -0.076 0.000 1.105 315 L CA 0.784 55.592 54.840 -0.052 0.000 0.775 315 L CB -0.473 41.486 42.059 -0.166 0.000 0.913 315 L HN 0.467 nan 8.230 nan 0.000 0.440 316 A N 0.505 123.272 122.820 -0.088 0.000 1.872 316 A HA -0.129 4.195 4.320 0.007 0.000 0.214 316 A C 2.188 179.740 177.584 -0.052 0.000 1.187 316 A CA 1.111 53.102 52.037 -0.077 0.000 0.614 316 A CB -0.490 18.506 19.000 -0.006 0.000 0.826 316 A HN 0.282 nan 8.150 nan 0.000 0.442 317 I N -0.603 119.872 120.570 -0.158 0.000 2.118 317 I HA -0.283 3.891 4.170 0.007 0.000 0.241 317 I C 2.836 178.833 176.117 -0.199 0.000 1.070 317 I CA 1.730 62.870 61.300 -0.266 0.000 1.327 317 I CB -0.448 37.087 38.000 -0.775 0.000 1.034 317 I HN 0.391 nan 8.210 nan 0.000 0.405 318 S N 0.589 116.165 115.700 -0.207 0.000 2.374 318 S HA -0.265 4.209 4.470 0.007 0.000 0.227 318 S C 2.207 176.811 174.600 0.007 0.000 1.037 318 S CA 1.699 59.927 58.200 0.047 0.000 1.024 318 S CB -0.275 63.144 63.200 0.364 0.000 0.861 318 S HN 0.279 nan 8.310 nan 0.000 0.456 319 K N -0.206 120.138 120.400 -0.094 0.000 2.044 319 K HA -0.159 4.165 4.320 0.007 0.000 0.210 319 K C 1.780 178.217 176.600 -0.270 0.000 1.049 319 K CA 1.843 57.997 56.287 -0.222 0.000 0.927 319 K CB -0.555 31.716 32.500 -0.382 0.000 0.713 319 K HN 0.530 nan 8.250 nan 0.000 0.443 320 Y N 1.001 121.261 120.300 -0.067 0.000 2.373 320 Y HA -0.047 4.506 4.550 0.007 0.000 0.293 320 Y C 2.212 178.082 175.900 -0.051 0.000 1.129 320 Y CA 0.725 58.780 58.100 -0.075 0.000 1.226 320 Y CB -0.202 38.174 38.460 -0.141 0.000 1.000 320 Y HN -0.013 nan 8.280 nan 0.000 0.549 321 L N -0.738 120.532 121.223 0.078 0.000 2.201 321 L HA -0.140 4.204 4.340 0.007 0.000 0.212 321 L C 1.981 178.878 176.870 0.045 0.000 1.105 321 L CA 1.886 56.765 54.840 0.064 0.000 0.775 321 L CB -0.513 41.598 42.059 0.086 0.000 0.913 321 L HN 0.340 nan 8.230 nan 0.000 0.440 322 T N -4.270 110.298 114.554 0.024 0.000 3.004 322 T HA 0.084 4.438 4.350 0.007 0.000 0.266 322 T C 0.555 175.254 174.700 -0.002 0.000 0.986 322 T CA -0.545 61.556 62.100 0.002 0.000 0.902 322 T CB -0.138 68.725 68.868 -0.007 0.000 1.118 322 T HN 0.372 nan 8.240 nan 0.000 0.522 323 E N 2.137 122.332 120.200 -0.008 0.000 2.442 323 E HA 0.051 4.405 4.350 0.007 0.000 0.262 323 E C -0.951 175.665 176.600 0.026 0.000 1.004 323 E CA -0.460 55.931 56.400 -0.015 0.000 0.928 323 E CB 0.244 29.921 29.700 -0.038 0.000 0.937 323 E HN 0.238 nan 8.360 nan 0.000 0.446 324 D N 2.415 122.821 120.400 0.010 0.000 2.455 324 D HA 0.045 4.689 4.640 0.007 0.000 0.241 324 D C -0.564 175.757 176.300 0.035 0.000 1.138 324 D CA 0.839 54.848 54.000 0.015 0.000 0.877 324 D CB 0.644 41.443 40.800 -0.002 0.000 1.187 324 D HN 0.448 nan 8.370 nan 0.000 0.451 325 D N 0.357 120.776 120.400 0.032 0.000 2.738 325 D HA 0.186 4.830 4.640 0.007 0.000 0.218 325 D C 0.115 176.383 176.300 -0.054 0.000 1.345 325 D CA -0.607 53.404 54.000 0.019 0.000 0.943 325 D CB 1.453 42.324 40.800 0.120 0.000 1.514 325 D HN 0.226 nan 8.370 nan 0.000 0.585 326 A N 2.317 125.079 122.820 -0.095 0.000 2.178 326 A HA -0.052 4.272 4.320 0.007 0.000 0.218 326 A C 1.746 179.193 177.584 -0.229 0.000 1.157 326 A CA 1.318 53.280 52.037 -0.126 0.000 0.689 326 A CB 0.094 19.032 19.000 -0.103 0.000 0.787 326 A HN 0.420 nan 8.150 nan 0.000 0.465 327 S N -1.383 114.070 115.700 -0.413 0.000 2.478 327 S HA 0.324 4.798 4.470 0.007 0.000 0.222 327 S C -0.238 173.808 174.600 -0.922 0.000 1.008 327 S CA 0.228 57.958 58.200 -0.784 0.000 0.928 327 S CB -0.061 62.396 63.200 -1.238 0.000 0.781 327 S HN 0.439 nan 8.310 nan 0.000 0.518 328 F N 1.340 121.229 119.950 -0.100 0.000 2.588 328 F HA 0.482 5.013 4.527 0.006 0.000 0.310 328 F C 0.040 175.817 175.800 -0.038 0.000 1.082 328 F CA -1.567 56.389 58.000 -0.073 0.000 0.929 328 F CB 1.116 40.060 39.000 -0.092 0.000 1.254 328 F HN -0.373 nan 8.300 nan 0.000 0.455 329 K N 1.443 121.949 120.400 0.176 0.000 2.219 329 K HA 0.303 4.627 4.320 0.007 0.000 0.258 329 K C -0.331 176.317 176.600 0.080 0.000 1.008 329 K CA -0.662 55.674 56.287 0.081 0.000 0.928 329 K CB 0.758 33.288 32.500 0.049 0.000 0.983 329 K HN 0.545 nan 8.250 nan 0.000 0.484 330 K N 0.758 121.168 120.400 0.017 0.000 2.154 330 K HA 0.183 4.507 4.320 0.007 0.000 0.264 330 K C -0.366 176.201 176.600 -0.056 0.000 1.008 330 K CA -0.293 55.986 56.287 -0.013 0.000 0.937 330 K CB 1.264 33.727 32.500 -0.061 0.000 1.002 330 K HN 0.406 nan 8.250 nan 0.000 0.469 331 S N 1.174 116.851 115.700 -0.039 0.000 2.593 331 S HA 0.366 4.840 4.470 0.007 0.000 0.297 331 S C -0.571 173.997 174.600 -0.054 0.000 1.112 331 S CA -0.767 57.412 58.200 -0.036 0.000 1.043 331 S CB 0.493 63.719 63.200 0.043 0.000 1.054 331 S HN 0.330 nan 8.310 nan 0.000 0.516 332 F N 2.170 122.064 119.950 -0.094 0.000 2.467 332 F HA 0.170 4.701 4.527 0.006 0.000 0.362 332 F C 1.022 176.888 175.800 0.110 0.000 1.090 332 F CA 0.137 58.124 58.000 -0.020 0.000 1.202 332 F CB 0.641 39.574 39.000 -0.111 0.000 1.113 332 F HN 0.399 nan 8.300 nan 0.000 0.541 333 S N 3.285 119.201 115.700 0.361 0.000 2.545 333 S HA 0.427 4.901 4.470 0.007 0.000 0.275 333 S C -0.328 174.312 174.600 0.067 0.000 1.299 333 S CA -0.713 57.684 58.200 0.327 0.000 1.048 333 S CB 1.332 64.742 63.200 0.351 0.000 0.938 333 S HN 0.381 nan 8.310 nan 0.000 0.496 334 V N 5.125 124.877 119.914 -0.270 0.000 2.383 334 V HA 0.264 4.388 4.120 0.007 0.000 0.261 334 V C -2.661 172.850 176.094 -0.972 0.000 0.987 334 V CA -1.901 60.121 62.300 -0.464 0.000 0.853 334 V CB 0.510 32.192 31.823 -0.235 0.000 1.095 334 V HN 0.581 nan 8.190 nan 0.000 0.461 335 P HA 0.234 nan 4.420 nan 0.000 0.264 335 P C -0.153 176.825 177.300 -0.537 0.000 1.193 335 P CA 0.774 63.269 63.100 -1.009 0.000 0.763 335 P CB 0.647 31.932 31.700 -0.691 0.000 0.810 336 S N 1.742 117.195 115.700 -0.411 0.000 2.568 336 S HA 0.818 5.292 4.470 0.007 0.000 0.293 336 S C -0.790 173.716 174.600 -0.157 0.000 1.089 336 S CA -0.102 57.944 58.200 -0.257 0.000 0.945 336 S CB 1.831 64.878 63.200 -0.255 0.000 1.077 336 S HN 0.724 nan 8.310 nan 0.000 0.485 337 A N 0.156 122.901 122.820 -0.124 0.000 2.435 337 A HA 0.389 4.713 4.320 0.007 0.000 0.686 337 A C 0.887 178.418 177.584 -0.089 0.000 0.138 337 A CA 0.209 52.194 52.037 -0.087 0.000 0.024 337 A CB -1.573 17.388 19.000 -0.064 0.000 3.974 337 A HN 2.642 nan 8.150 nan 0.000 0.548 338 G N -0.103 108.649 108.800 -0.079 0.000 2.273 338 G HA2 -0.042 3.922 3.960 0.007 0.000 0.280 338 G HA3 -0.042 3.922 3.960 0.007 0.000 0.280 338 G C 0.019 174.818 174.900 -0.169 0.000 1.047 338 G CA 0.725 45.772 45.100 -0.089 0.000 0.869 338 G HN 1.848 nan 8.290 nan 0.000 0.502 339 I N 0.588 121.096 120.570 -0.103 0.000 2.465 339 I HA 0.609 4.784 4.170 0.007 0.000 0.291 339 I C 0.270 176.467 176.117 0.134 0.000 1.014 339 I CA -1.186 60.074 61.300 -0.067 0.000 1.093 339 I CB 1.845 39.813 38.000 -0.054 0.000 1.267 339 I HN 0.457 nan 8.210 nan 0.000 0.431 340 H N 4.278 123.509 119.070 0.267 0.000 2.977 340 H HA 0.501 5.061 4.556 0.007 0.000 0.350 340 H C -2.767 172.535 175.328 -0.045 0.000 1.238 340 H CA -2.240 53.885 56.048 0.128 0.000 1.124 340 H CB 0.530 30.229 29.762 -0.104 0.000 1.866 340 H HN 0.091 nan 8.280 nan 0.000 0.550 341 P HA -0.175 nan 4.420 nan 0.000 0.218 341 P C 1.625 178.874 177.300 -0.085 0.000 1.152 341 P CA 2.853 65.632 63.100 -0.535 0.000 0.857 341 P CB -0.229 31.148 31.700 -0.538 0.000 0.787 342 G N -1.915 107.003 108.800 0.196 0.000 2.448 342 G HA2 -0.242 3.722 3.960 0.007 0.000 0.219 342 G HA3 -0.242 3.722 3.960 0.007 0.000 0.219 342 G C 1.023 175.669 174.900 -0.424 0.000 1.127 342 G CA 0.289 45.359 45.100 -0.050 0.000 0.766 342 G HN 0.205 nan 8.290 nan 0.000 0.552 343 F N 0.409 120.045 119.950 -0.524 0.000 2.780 343 F HA 0.120 4.651 4.527 0.007 0.000 0.299 343 F C 2.502 178.115 175.800 -0.313 0.000 1.146 343 F CA -0.270 57.369 58.000 -0.601 0.000 1.428 343 F CB 0.089 38.657 39.000 -0.721 0.000 1.115 343 F HN -0.054 nan 8.300 nan 0.000 0.583 344 V N 1.220 121.144 119.914 0.018 0.000 2.324 344 V HA -0.276 3.848 4.120 0.007 0.000 0.250 344 V C -0.240 175.928 176.094 0.125 0.000 1.060 344 V CA 2.119 64.480 62.300 0.103 0.000 1.042 344 V CB -1.628 30.268 31.823 0.121 0.000 0.650 344 V HN 0.202 nan 8.190 nan 0.000 0.450 345 P HA -0.117 nan 4.420 nan 0.000 0.215 345 P C 1.664 179.168 177.300 0.341 0.000 1.157 345 P CA 1.413 64.633 63.100 0.199 0.000 0.868 345 P CB -0.134 31.678 31.700 0.188 0.000 0.788 346 F N -0.902 119.064 119.950 0.027 0.000 2.134 346 F HA -0.123 4.408 4.527 0.007 0.000 0.299 346 F C 2.284 178.159 175.800 0.125 0.000 1.097 346 F CA 0.575 58.606 58.000 0.052 0.000 1.264 346 F CB -1.561 37.437 39.000 -0.003 0.000 1.001 346 F HN -0.129 nan 8.300 nan 0.000 0.479 347 I N -0.812 119.935 120.570 0.295 0.000 2.179 347 I HA -0.268 3.906 4.170 0.007 0.000 0.242 347 I C 2.239 178.617 176.117 0.435 0.000 1.088 347 I CA 1.008 62.570 61.300 0.438 0.000 1.357 347 I CB -0.621 37.544 38.000 0.274 0.000 1.051 347 I HN -0.120 nan 8.210 nan 0.000 0.409 348 V N 1.653 121.738 119.914 0.285 0.000 2.515 348 V HA -0.231 3.893 4.120 0.007 0.000 0.250 348 V C 2.589 178.795 176.094 0.185 0.000 1.058 348 V CA 2.109 64.549 62.300 0.232 0.000 1.064 348 V CB -0.973 30.954 31.823 0.174 0.000 0.675 348 V HN 0.522 nan 8.190 nan 0.000 0.461 349 R N 0.615 121.211 120.500 0.160 0.000 2.066 349 R HA -0.124 4.220 4.340 0.007 0.000 0.232 349 R C 1.760 178.079 176.300 0.031 0.000 1.131 349 R CA 1.992 58.141 56.100 0.081 0.000 0.955 349 R CB -0.704 29.623 30.300 0.045 0.000 0.851 349 R HN 0.355 nan 8.270 nan 0.000 0.432 350 D N 0.009 120.429 120.400 0.034 0.000 2.123 350 D HA -0.076 4.568 4.640 0.007 0.000 0.200 350 D C 1.408 177.471 176.300 -0.396 0.000 0.976 350 D CA 1.205 55.084 54.000 -0.202 0.000 0.831 350 D CB -0.022 40.632 40.800 -0.243 0.000 0.974 350 D HN 0.285 nan 8.370 nan 0.000 0.469 351 F N -0.278 119.762 119.950 0.150 0.000 2.720 351 F HA 0.362 4.894 4.527 0.007 0.000 0.301 351 F C 1.536 177.402 175.800 0.109 0.000 1.103 351 F CA 0.363 58.446 58.000 0.138 0.000 1.291 351 F CB 0.598 39.709 39.000 0.185 0.000 1.086 351 F HN -0.025 nan 8.300 nan 0.000 0.592 352 G N 0.714 109.653 108.800 0.231 0.000 2.685 352 G HA2 -0.231 3.733 3.960 0.007 0.000 0.387 352 G HA3 -0.231 3.733 3.960 0.007 0.000 0.387 352 G C 0.508 175.519 174.900 0.185 0.000 1.324 352 G CA -0.317 44.881 45.100 0.165 0.000 0.878 352 G HN 0.146 nan 8.290 nan 0.000 0.527 353 K N -0.288 120.198 120.400 0.145 0.000 2.228 353 K HA 0.021 4.345 4.320 0.007 0.000 0.202 353 K C 0.419 177.132 176.600 0.189 0.000 1.051 353 K CA 0.918 57.297 56.287 0.152 0.000 0.960 353 K CB 0.062 32.634 32.500 0.121 0.000 0.743 353 K HN 0.400 nan 8.250 nan 0.000 0.458 354 D N 1.775 122.271 120.400 0.160 0.000 2.688 354 D HA 0.050 4.694 4.640 0.007 0.000 0.228 354 D C -0.834 175.629 176.300 0.273 0.000 1.116 354 D CA 0.287 54.380 54.000 0.155 0.000 1.023 354 D CB 0.288 41.042 40.800 -0.077 0.000 1.100 354 D HN -0.144 nan 8.370 nan 0.000 0.487 355 V N 0.250 120.411 119.914 0.411 0.000 3.130 355 V HA 0.440 4.564 4.120 0.007 0.000 0.310 355 V C -1.047 175.205 176.094 0.262 0.000 1.158 355 V CA -0.714 61.802 62.300 0.360 0.000 1.029 355 V CB 2.794 34.751 31.823 0.224 0.000 1.057 355 V HN -0.080 nan 8.190 nan 0.000 0.436 356 V N 5.946 125.921 119.914 0.102 0.000 2.370 356 V HA 0.467 4.591 4.120 0.007 0.000 0.283 356 V C -0.105 175.914 176.094 -0.124 0.000 1.023 356 V CA -0.634 61.616 62.300 -0.083 0.000 0.857 356 V CB 1.434 33.170 31.823 -0.146 0.000 0.985 356 V HN 0.606 nan 8.190 nan 0.000 0.443 357 I N 4.611 125.105 120.570 -0.126 0.000 2.363 357 I HA 0.187 4.361 4.170 0.007 0.000 0.292 357 I C 0.472 176.415 176.117 -0.291 0.000 1.075 357 I CA 0.134 61.340 61.300 -0.158 0.000 1.333 357 I CB 0.479 38.417 38.000 -0.103 0.000 1.415 357 I HN 0.568 nan 8.210 nan 0.000 0.502 358 N N 5.805 124.332 118.700 -0.288 0.000 2.469 358 N HA 0.278 5.022 4.740 0.007 0.000 0.239 358 N C 0.742 176.027 175.510 -0.376 0.000 1.053 358 N CA -0.145 52.712 53.050 -0.322 0.000 0.937 358 N CB 1.355 39.679 38.487 -0.271 0.000 1.163 358 N HN 0.652 nan 8.380 nan 0.000 0.509 359 A N 2.704 125.186 122.820 -0.562 0.000 2.119 359 A HA 0.282 4.606 4.320 0.007 0.000 0.217 359 A C 1.327 178.745 177.584 -0.277 0.000 1.153 359 A CA 0.948 52.606 52.037 -0.632 0.000 0.692 359 A CB -0.985 17.454 19.000 -0.934 0.000 0.799 359 A HN 0.919 nan 8.150 nan 0.000 0.458 360 G N -1.629 107.031 108.800 -0.235 0.000 2.575 360 G HA2 -0.038 3.926 3.960 0.007 0.000 0.267 360 G HA3 -0.038 3.926 3.960 0.007 0.000 0.267 360 G C 1.015 175.867 174.900 -0.081 0.000 1.264 360 G CA 0.024 45.045 45.100 -0.131 0.000 0.935 360 G HN 1.275 nan 8.290 nan 0.000 0.568 361 G N -0.016 108.785 108.800 0.002 0.000 2.880 361 G HA2 0.413 4.377 3.960 0.007 0.000 0.209 361 G HA3 0.413 4.377 3.960 0.007 0.000 0.209 361 G C 1.607 176.590 174.900 0.138 0.000 1.157 361 G CA 1.338 46.515 45.100 0.128 0.000 0.779 361 G HN 1.727 nan 8.290 nan 0.000 0.539 362 G N 0.964 109.774 108.800 0.016 0.000 2.509 362 G HA2 -0.150 3.814 3.960 0.007 0.000 0.218 362 G HA3 -0.150 3.814 3.960 0.007 0.000 0.218 362 G C 1.560 176.499 174.900 0.066 0.000 1.124 362 G CA 0.445 45.538 45.100 -0.013 0.000 0.776 362 G HN 0.451 nan 8.290 nan 0.000 0.547 363 I N -0.072 120.500 120.570 0.003 0.000 2.454 363 I HA -0.173 4.001 4.170 0.007 0.000 0.254 363 I C 2.135 178.228 176.117 -0.041 0.000 1.156 363 I CA 0.939 62.234 61.300 -0.008 0.000 1.433 363 I CB -0.006 37.862 38.000 -0.220 0.000 1.082 363 I HN 0.233 nan 8.210 nan 0.000 0.432 364 H N -0.294 118.847 119.070 0.118 0.000 2.547 364 H HA 0.069 4.629 4.556 0.006 0.000 0.272 364 H C 2.035 177.471 175.328 0.180 0.000 0.989 364 H CA 0.992 57.110 56.048 0.116 0.000 1.214 364 H CB -0.158 29.652 29.762 0.081 0.000 1.389 364 H HN 0.454 nan 8.280 nan 0.000 0.577 365 G N -0.074 108.933 108.800 0.346 0.000 2.777 365 G HA2 -0.133 3.831 3.960 0.007 0.000 0.211 365 G HA3 -0.133 3.831 3.960 0.007 0.000 0.211 365 G C 0.700 175.833 174.900 0.388 0.000 1.149 365 G CA -0.241 45.099 45.100 0.400 0.000 0.785 365 G HN 0.362 nan 8.290 nan 0.000 0.536 366 H N 1.970 121.210 119.070 0.284 0.000 2.897 366 H HA 0.043 4.603 4.556 0.007 0.000 0.347 366 H C -0.921 174.432 175.328 0.043 0.000 1.068 366 H CA -1.061 55.080 56.048 0.155 0.000 1.426 366 H CB 1.807 31.654 29.762 0.141 0.000 1.410 366 H HN 0.010 nan 8.280 nan 0.000 0.597 367 P HA -0.175 nan 4.420 nan 0.000 0.218 367 P C 0.353 177.730 177.300 0.128 0.000 1.146 367 P CA 1.230 64.280 63.100 -0.084 0.000 0.820 367 P CB 0.441 31.991 31.700 -0.250 0.000 0.778 368 N N -0.096 118.860 118.700 0.427 0.000 2.376 368 N HA 0.196 4.940 4.740 0.007 0.000 0.249 368 N C 1.033 176.625 175.510 0.137 0.000 1.140 368 N CA 0.659 53.847 53.050 0.231 0.000 0.870 368 N CB 0.493 39.085 38.487 0.175 0.000 1.124 368 N HN 0.159 nan 8.380 nan 0.000 0.505 369 G N 0.980 109.879 108.800 0.165 0.000 2.692 369 G HA2 -0.323 3.641 3.960 0.007 0.000 0.248 369 G HA3 -0.323 3.641 3.960 0.007 0.000 0.248 369 G C 0.949 175.880 174.900 0.052 0.000 1.340 369 G CA -0.081 45.088 45.100 0.115 0.000 0.896 369 G HN 0.333 nan 8.290 nan 0.000 0.570 370 A N -1.304 121.526 122.820 0.016 0.000 1.972 370 A HA -0.043 4.281 4.320 0.007 0.000 0.219 370 A C 2.382 179.883 177.584 -0.138 0.000 1.169 370 A CA 2.442 54.403 52.037 -0.126 0.000 0.635 370 A CB -0.454 18.438 19.000 -0.180 0.000 0.810 370 A HN 0.787 nan 8.150 nan 0.000 0.446 371 Q N -0.890 118.845 119.800 -0.108 0.000 2.050 371 Q HA -0.138 4.207 4.340 0.007 0.000 0.202 371 Q C 2.244 178.139 176.000 -0.176 0.000 0.980 371 Q CA 1.355 57.080 55.803 -0.130 0.000 0.840 371 Q CB -0.428 28.252 28.738 -0.096 0.000 0.898 371 Q HN 0.690 nan 8.270 nan 0.000 0.424 372 G N 0.189 108.849 108.800 -0.232 0.000 2.408 372 G HA2 -0.173 3.791 3.960 0.007 0.000 0.217 372 G HA3 -0.173 3.791 3.960 0.007 0.000 0.217 372 G C 1.350 175.786 174.900 -0.773 0.000 1.150 372 G CA 0.713 45.523 45.100 -0.484 0.000 0.776 372 G HN 0.466 nan 8.290 nan 0.000 0.542 373 G N 0.835 109.295 108.800 -0.568 0.000 2.418 373 G HA2 0.054 4.018 3.960 0.007 0.000 0.217 373 G HA3 0.054 4.018 3.960 0.007 0.000 0.217 373 G C 1.759 176.669 174.900 0.017 0.000 1.158 373 G CA 1.347 46.329 45.100 -0.196 0.000 0.771 373 G HN 0.557 nan 8.290 nan 0.000 0.545 374 G N 0.576 109.348 108.800 -0.046 0.000 2.408 374 G HA2 -0.134 3.830 3.960 0.007 0.000 0.217 374 G HA3 -0.134 3.830 3.960 0.007 0.000 0.217 374 G C 1.821 176.719 174.900 -0.003 0.000 1.150 374 G CA 1.060 46.160 45.100 0.000 0.000 0.776 374 G HN 0.475 nan 8.290 nan 0.000 0.542 375 K N 0.522 120.871 120.400 -0.084 0.000 2.097 375 K HA 0.112 4.436 4.320 0.007 0.000 0.205 375 K C 2.932 179.507 176.600 -0.043 0.000 1.050 375 K CA 0.851 57.094 56.287 -0.072 0.000 0.938 375 K CB -0.177 32.266 32.500 -0.094 0.000 0.718 375 K HN 0.255 nan 8.250 nan 0.000 0.442 376 A N 0.901 123.675 122.820 -0.077 0.000 1.883 376 A HA -0.170 4.154 4.320 0.007 0.000 0.217 376 A C 1.946 179.477 177.584 -0.088 0.000 1.186 376 A CA 1.391 53.382 52.037 -0.077 0.000 0.624 376 A CB -0.724 18.224 19.000 -0.086 0.000 0.822 376 A HN 0.185 nan 8.150 nan 0.000 0.444 377 F N -0.159 119.783 119.950 -0.012 0.000 2.113 377 F HA -0.112 4.419 4.527 0.007 0.000 0.297 377 F C 2.637 178.426 175.800 -0.018 0.000 1.103 377 F CA 1.525 59.520 58.000 -0.009 0.000 1.248 377 F CB -0.189 38.790 39.000 -0.036 0.000 0.999 377 F HN 0.062 nan 8.300 nan 0.000 0.475 378 R N -0.140 120.449 120.500 0.148 0.000 2.081 378 R HA -0.101 4.243 4.340 0.007 0.000 0.235 378 R C 2.101 178.429 176.300 0.047 0.000 1.131 378 R CA 1.828 57.968 56.100 0.066 0.000 0.960 378 R CB -1.655 28.643 30.300 -0.002 0.000 0.856 378 R HN 0.247 nan 8.270 nan 0.000 0.436 379 T N 1.286 115.856 114.554 0.027 0.000 2.777 379 T HA -0.077 4.277 4.350 0.007 0.000 0.266 379 T C 1.952 176.668 174.700 0.027 0.000 1.040 379 T CA 1.468 63.579 62.100 0.018 0.000 1.141 379 T CB -0.271 68.599 68.868 0.004 0.000 0.868 379 T HN 0.356 nan 8.240 nan 0.000 0.444 380 A N 1.235 124.069 122.820 0.024 0.000 1.908 380 A HA -0.058 4.266 4.320 0.007 0.000 0.218 380 A C 2.298 179.918 177.584 0.061 0.000 1.181 380 A CA 1.298 53.350 52.037 0.026 0.000 0.627 380 A CB -0.849 18.143 19.000 -0.012 0.000 0.818 380 A HN 0.521 nan 8.150 nan 0.000 0.445 381 I N -0.157 120.465 120.570 0.087 0.000 2.142 381 I HA -0.252 3.922 4.170 0.007 0.000 0.240 381 I C 1.935 178.096 176.117 0.074 0.000 1.078 381 I CA 1.627 62.984 61.300 0.095 0.000 1.343 381 I CB -0.508 37.553 38.000 0.102 0.000 1.046 381 I HN 0.269 nan 8.210 nan 0.000 0.405 382 D N 1.040 121.476 120.400 0.060 0.000 2.144 382 D HA -0.155 4.489 4.640 0.007 0.000 0.199 382 D C 2.228 178.556 176.300 0.046 0.000 0.984 382 D CA 1.564 55.595 54.000 0.050 0.000 0.834 382 D CB -0.171 40.653 40.800 0.039 0.000 0.955 382 D HN 0.370 nan 8.370 nan 0.000 0.465 383 A N 0.558 123.402 122.820 0.041 0.000 1.877 383 A HA -0.178 4.146 4.320 0.007 0.000 0.216 383 A C 2.405 180.018 177.584 0.048 0.000 1.186 383 A CA 2.217 54.275 52.037 0.036 0.000 0.620 383 A CB -1.029 17.988 19.000 0.029 0.000 0.822 383 A HN 0.200 nan 8.150 nan 0.000 0.443 384 T N 0.827 115.417 114.554 0.060 0.000 2.699 384 T HA -0.155 4.199 4.350 0.007 0.000 0.268 384 T C 1.680 176.423 174.700 0.072 0.000 1.036 384 T CA 1.646 63.790 62.100 0.074 0.000 1.147 384 T CB -0.481 68.441 68.868 0.091 0.000 0.862 384 T HN 0.389 nan 8.240 nan 0.000 0.446 385 L N 0.564 121.828 121.223 0.069 0.000 2.362 385 L HA -0.029 4.315 4.340 0.007 0.000 0.219 385 L C 2.209 179.111 176.870 0.054 0.000 1.134 385 L CA 1.102 55.981 54.840 0.066 0.000 0.807 385 L CB -0.462 41.638 42.059 0.067 0.000 0.927 385 L HN 0.354 nan 8.230 nan 0.000 0.447 386 Q N -0.406 119.422 119.800 0.047 0.000 2.219 386 Q HA 0.095 4.439 4.340 0.007 0.000 0.209 386 Q C -0.125 175.897 176.000 0.037 0.000 0.854 386 Q CA -0.170 55.656 55.803 0.038 0.000 0.960 386 Q CB 0.498 29.254 28.738 0.031 0.000 1.116 386 Q HN 0.386 nan 8.270 nan 0.000 0.500 387 N N 0.819 119.546 118.700 0.046 0.000 2.713 387 N HA -0.187 4.557 4.740 0.007 0.000 0.251 387 N C -1.138 174.399 175.510 0.045 0.000 1.117 387 N CA 1.048 54.127 53.050 0.049 0.000 0.770 387 N CB -0.976 37.536 38.487 0.042 0.000 1.137 387 N HN 0.223 nan 8.380 nan 0.000 0.566 388 K N 0.654 121.076 120.400 0.037 0.000 2.258 388 K HA 0.321 4.646 4.320 0.007 0.000 0.284 388 K C -2.349 174.272 176.600 0.035 0.000 1.051 388 K CA -1.615 54.687 56.287 0.024 0.000 0.923 388 K CB 0.755 33.260 32.500 0.008 0.000 1.046 388 K HN -0.039 nan 8.250 nan 0.000 0.474 389 P HA -0.074 nan 4.420 nan 0.000 0.267 389 P C 0.305 177.644 177.300 0.065 0.000 1.200 389 P CA -0.162 62.998 63.100 0.100 0.000 0.772 389 P CB 0.475 32.265 31.700 0.149 0.000 0.855 390 L N 2.088 123.392 121.223 0.135 0.000 2.109 390 L HA -0.133 4.211 4.340 0.007 0.000 0.207 390 L C 2.340 179.269 176.870 0.098 0.000 1.086 390 L CA 1.707 56.599 54.840 0.086 0.000 0.760 390 L CB -1.604 40.492 42.059 0.062 0.000 0.910 390 L HN 0.586 nan 8.230 nan 0.000 0.437 391 H N -0.593 118.479 119.070 0.004 0.000 2.495 391 H HA 0.007 4.567 4.556 0.007 0.000 0.287 391 H C 0.906 176.237 175.328 0.006 0.000 1.033 391 H CA 1.038 57.095 56.048 0.015 0.000 1.307 391 H CB -0.332 29.435 29.762 0.009 0.000 1.401 391 H HN 0.473 nan 8.280 nan 0.000 0.555 392 E N 1.214 121.093 120.200 -0.534 0.000 2.437 392 E HA 0.178 4.532 4.350 0.007 0.000 0.189 392 E C -0.210 176.283 176.600 -0.177 0.000 1.054 392 E CA -0.173 55.984 56.400 -0.406 0.000 0.874 392 E CB 0.809 30.246 29.700 -0.439 0.000 1.011 392 E HN 0.136 nan 8.360 nan 0.000 0.474 393 V N 2.145 121.996 119.914 -0.106 0.000 2.432 393 V HA 0.045 4.169 4.120 0.007 0.000 0.275 393 V C -0.132 175.934 176.094 -0.047 0.000 1.043 393 V CA -0.641 61.626 62.300 -0.054 0.000 0.925 393 V CB 1.270 33.082 31.823 -0.019 0.000 0.985 393 V HN 0.045 nan 8.190 nan 0.000 0.466 394 D N 4.471 124.841 120.400 -0.050 0.000 2.453 394 D HA 0.242 4.886 4.640 0.007 0.000 0.223 394 D C -0.537 175.747 176.300 -0.027 0.000 1.183 394 D CA 0.181 54.150 54.000 -0.053 0.000 0.933 394 D CB 0.132 40.899 40.800 -0.054 0.000 1.038 394 D HN 0.627 nan 8.370 nan 0.000 0.513 395 D N 4.109 124.504 120.400 -0.008 0.000 2.738 395 D HA 0.005 4.649 4.640 0.007 0.000 0.218 395 D C 1.528 177.864 176.300 0.060 0.000 1.345 395 D CA -0.477 53.534 54.000 0.017 0.000 0.943 395 D CB 1.006 41.817 40.800 0.018 0.000 1.514 395 D HN 0.400 nan 8.370 nan 0.000 0.585 396 I N 1.502 122.106 120.570 0.056 0.000 2.194 396 I HA -0.242 3.932 4.170 0.007 0.000 0.246 396 I C 1.451 177.646 176.117 0.131 0.000 1.093 396 I CA 1.047 62.406 61.300 0.099 0.000 1.355 396 I CB -0.396 37.644 38.000 0.066 0.000 1.046 396 I HN 0.186 nan 8.210 nan 0.000 0.413 397 N N 1.155 119.921 118.700 0.109 0.000 2.080 397 N HA -0.156 4.588 4.740 0.007 0.000 0.189 397 N C 1.913 177.542 175.510 0.198 0.000 1.036 397 N CA 1.367 54.517 53.050 0.166 0.000 0.846 397 N CB -0.212 38.277 38.487 0.003 0.000 1.015 397 N HN 0.272 nan 8.380 nan 0.000 0.423 398 L N 0.775 122.053 121.223 0.092 0.000 2.083 398 L HA -0.153 4.191 4.340 0.007 0.000 0.209 398 L C 2.136 179.042 176.870 0.061 0.000 1.083 398 L CA 1.798 56.670 54.840 0.054 0.000 0.752 398 L CB -0.921 41.154 42.059 0.027 0.000 0.899 398 L HN 0.246 nan 8.230 nan 0.000 0.433 399 H N -0.323 118.742 119.070 -0.009 0.000 2.270 399 H HA -0.136 4.424 4.556 0.007 0.000 0.299 399 H C 2.372 177.656 175.328 -0.073 0.000 1.077 399 H CA 2.138 58.165 56.048 -0.034 0.000 1.294 399 H CB -0.476 29.268 29.762 -0.031 0.000 1.371 399 H HN 0.538 nan 8.280 nan 0.000 0.491 400 S N 0.013 115.557 115.700 -0.260 0.000 2.440 400 S HA -0.125 4.349 4.470 0.007 0.000 0.238 400 S C 2.355 176.690 174.600 -0.442 0.000 1.010 400 S CA 0.890 58.844 58.200 -0.410 0.000 0.972 400 S CB -0.701 62.323 63.200 -0.295 0.000 0.774 400 S HN 0.612 nan 8.310 nan 0.000 0.501 401 A N 2.335 125.002 122.820 -0.255 0.000 1.854 401 A HA 0.219 4.543 4.320 0.007 0.000 0.214 401 A C 2.281 179.727 177.584 -0.230 0.000 1.192 401 A CA 1.247 53.168 52.037 -0.193 0.000 0.611 401 A CB -0.844 18.186 19.000 0.051 0.000 0.832 401 A HN 0.521 nan 8.150 nan 0.000 0.442 402 L N -0.944 120.167 121.223 -0.187 0.000 2.191 402 L HA -0.189 4.156 4.340 0.007 0.000 0.212 402 L C 2.736 179.456 176.870 -0.250 0.000 1.103 402 L CA 1.378 56.110 54.840 -0.180 0.000 0.769 402 L CB -0.369 41.634 42.059 -0.093 0.000 0.908 402 L HN 0.422 nan 8.230 nan 0.000 0.438 403 Q N 0.396 119.982 119.800 -0.357 0.000 2.137 403 Q HA -0.037 4.307 4.340 0.007 0.000 0.198 403 Q C 2.025 177.805 176.000 -0.367 0.000 0.960 403 Q CA 1.416 57.001 55.803 -0.363 0.000 0.847 403 Q CB 0.129 28.577 28.738 -0.483 0.000 0.915 403 Q HN 0.507 nan 8.270 nan 0.000 0.448 404 I N -2.133 118.127 120.570 -0.515 0.000 2.731 404 I HA -0.055 4.119 4.170 0.007 0.000 0.260 404 I C 1.263 177.021 176.117 -0.600 0.000 1.138 404 I CA 0.558 61.454 61.300 -0.672 0.000 1.461 404 I CB -0.114 37.254 38.000 -1.053 0.000 1.128 404 I HN 0.220 nan 8.210 nan 0.000 0.438 405 W N 1.052 122.164 121.300 -0.314 0.000 2.683 405 W HA 0.411 5.075 4.660 0.007 0.000 0.267 405 W C 1.181 177.395 176.519 -0.508 0.000 1.243 405 W CA 0.439 57.528 57.345 -0.426 0.000 1.380 405 W CB 0.370 29.449 29.460 -0.634 0.000 1.063 405 W HN 0.136 nan 8.180 nan 0.000 0.599 406 G N 0.000 108.645 108.800 -0.258 0.000 5.446 406 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 406 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 406 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925