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 1j1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVSEIFVEL QGFLAAEQDI REEIRKVVQS LEQTAREILT LLQGVHQGAG DATA SEQUENCE FQDIPKRCLK AREHFGTVKT HLTSLKTKFP AEQYYRFHEH WRFVLQRLVF DATA SEQUENCE LAAFVVYLET ETLVTREAVT EILGIEPDRE KGFHLDVEDY LSGVLILASE DATA SEQUENCE LSRLSVNSVT AGDYSRPLHI STFINELDSG FRLLNLKNDS LRKRYDGLKY DATA SEQUENCE DVKKVEEVVY DLSIRGF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 S N 0.546 116.278 115.700 0.053 0.000 2.632 2 S HA 0.443 4.912 4.470 -0.001 0.000 0.267 2 S C 1.159 175.817 174.600 0.096 0.000 1.276 2 S CA -0.285 57.951 58.200 0.060 0.000 0.998 2 S CB 1.320 64.548 63.200 0.047 0.000 0.953 2 S HN 0.897 nan 8.310 nan 0.000 0.547 3 V N -0.419 119.560 119.914 0.109 0.000 2.392 3 V HA -0.114 4.005 4.120 -0.001 0.000 0.249 3 V C 2.410 178.655 176.094 0.251 0.000 1.059 3 V CA 2.284 64.702 62.300 0.197 0.000 1.051 3 V CB -1.596 30.308 31.823 0.135 0.000 0.658 3 V HN 0.968 nan 8.190 nan 0.000 0.455 4 S N 0.466 116.243 115.700 0.128 0.000 2.368 4 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 4 S C 1.964 176.645 174.600 0.135 0.000 1.030 4 S CA 1.938 60.205 58.200 0.111 0.000 0.999 4 S CB -0.485 62.744 63.200 0.049 0.000 0.844 4 S HN 0.831 nan 8.310 nan 0.000 0.459 5 E N 0.402 120.664 120.200 0.104 0.000 2.106 5 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 5 E C 2.063 178.714 176.600 0.086 0.000 0.984 5 E CA 1.256 57.702 56.400 0.076 0.000 0.806 5 E CB -0.215 29.516 29.700 0.052 0.000 0.750 5 E HN 0.560 nan 8.360 nan 0.000 0.458 6 I N 0.286 120.925 120.570 0.115 0.000 2.179 6 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 6 I C 1.927 178.054 176.117 0.016 0.000 1.088 6 I CA 1.200 62.536 61.300 0.060 0.000 1.357 6 I CB -0.172 37.859 38.000 0.053 0.000 1.051 6 I HN 0.049 nan 8.210 nan 0.000 0.409 7 F N 0.014 119.985 119.950 0.035 0.000 2.259 7 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 7 F C 2.367 178.180 175.800 0.023 0.000 1.088 7 F CA 0.932 58.953 58.000 0.036 0.000 1.358 7 F CB -0.618 38.399 39.000 0.029 0.000 1.040 7 F HN -0.203 nan 8.300 nan 0.000 0.505 8 V N -0.230 119.782 119.914 0.165 0.000 2.407 8 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 8 V C 2.345 178.437 176.094 -0.002 0.000 1.055 8 V CA 2.043 64.387 62.300 0.073 0.000 1.049 8 V CB -0.478 31.372 31.823 0.045 0.000 0.662 8 V HN 0.345 nan 8.190 nan 0.000 0.455 9 E N 0.071 120.256 120.200 -0.025 0.000 2.047 9 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 9 E C 2.188 178.701 176.600 -0.145 0.000 0.987 9 E CA 1.153 57.473 56.400 -0.133 0.000 0.799 9 E CB -0.094 29.570 29.700 -0.060 0.000 0.752 9 E HN 0.565 nan 8.360 nan 0.000 0.449 10 L N 0.805 122.037 121.223 0.016 0.000 2.275 10 L HA -0.175 4.165 4.340 -0.001 0.000 0.215 10 L C 2.768 179.700 176.870 0.104 0.000 1.119 10 L CA 0.894 55.809 54.840 0.125 0.000 0.790 10 L CB -0.387 41.635 42.059 -0.062 0.000 0.919 10 L HN 0.282 nan 8.230 nan 0.000 0.443 11 Q N 0.438 120.268 119.800 0.050 0.000 2.046 11 Q HA -0.156 4.183 4.340 -0.001 0.000 0.200 11 Q C 2.227 178.238 176.000 0.019 0.000 0.975 11 Q CA 1.706 57.543 55.803 0.057 0.000 0.836 11 Q CB -0.219 28.551 28.738 0.054 0.000 0.896 11 Q HN 0.479 nan 8.270 nan 0.000 0.428 12 G N 0.106 108.859 108.800 -0.079 0.000 2.440 12 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 12 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 12 G C 1.029 175.893 174.900 -0.060 0.000 1.154 12 G CA 0.797 45.819 45.100 -0.130 0.000 0.767 12 G HN 0.313 nan 8.290 nan 0.000 0.552 13 F N 0.756 120.722 119.950 0.028 0.000 2.075 13 F HA 0.076 4.602 4.527 -0.001 0.000 0.297 13 F C 2.715 178.544 175.800 0.048 0.000 1.113 13 F CA 0.612 58.633 58.000 0.035 0.000 1.218 13 F CB -0.797 38.214 39.000 0.018 0.000 0.984 13 F HN 0.015 nan 8.300 nan 0.000 0.472 14 L N -0.576 120.792 121.223 0.241 0.000 2.046 14 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 14 L C 2.686 179.636 176.870 0.132 0.000 1.077 14 L CA 1.203 56.140 54.840 0.161 0.000 0.747 14 L CB -1.132 41.001 42.059 0.124 0.000 0.896 14 L HN 0.144 nan 8.230 nan 0.000 0.432 15 A N 0.078 122.961 122.820 0.105 0.000 1.933 15 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 15 A C 2.521 180.155 177.584 0.085 0.000 1.175 15 A CA 1.788 53.870 52.037 0.076 0.000 0.628 15 A CB -0.595 18.433 19.000 0.046 0.000 0.814 15 A HN 0.419 nan 8.150 nan 0.000 0.444 16 A N -0.379 122.507 122.820 0.111 0.000 1.898 16 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 16 A C 2.030 179.698 177.584 0.140 0.000 1.181 16 A CA 1.680 53.789 52.037 0.120 0.000 0.620 16 A CB -0.517 18.579 19.000 0.160 0.000 0.819 16 A HN 0.675 nan 8.150 nan 0.000 0.442 17 E N -0.734 119.576 120.200 0.182 0.000 2.077 17 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 17 E C 2.033 178.748 176.600 0.191 0.000 0.989 17 E CA 1.225 57.764 56.400 0.231 0.000 0.800 17 E CB -0.118 29.721 29.700 0.232 0.000 0.746 17 E HN 0.545 nan 8.360 nan 0.000 0.452 18 Q N 0.351 120.231 119.800 0.132 0.000 2.230 18 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 18 Q C 1.571 177.599 176.000 0.046 0.000 0.963 18 Q CA 1.002 56.859 55.803 0.092 0.000 0.866 18 Q CB 0.052 28.836 28.738 0.075 0.000 0.931 18 Q HN 0.420 nan 8.270 nan 0.000 0.452 19 D N 0.318 120.744 120.400 0.042 0.000 2.144 19 D HA -0.071 4.569 4.640 -0.001 0.000 0.200 19 D C 1.972 178.260 176.300 -0.021 0.000 0.978 19 D CA 0.613 54.620 54.000 0.013 0.000 0.833 19 D CB 0.031 40.843 40.800 0.021 0.000 0.961 19 D HN 0.273 nan 8.370 nan 0.000 0.470 20 I N 0.898 121.451 120.570 -0.029 0.000 2.202 20 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 20 I C 2.564 178.553 176.117 -0.213 0.000 1.091 20 I CA 0.887 62.107 61.300 -0.133 0.000 1.368 20 I CB -0.113 37.759 38.000 -0.212 0.000 1.058 20 I HN -0.099 nan 8.210 nan 0.000 0.410 21 R N 0.481 120.889 120.500 -0.154 0.000 2.091 21 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 21 R C 2.231 178.407 176.300 -0.208 0.000 1.136 21 R CA 1.472 57.430 56.100 -0.237 0.000 0.959 21 R CB -0.339 29.902 30.300 -0.098 0.000 0.856 21 R HN 0.254 nan 8.270 nan 0.000 0.437 22 E N 0.664 120.803 120.200 -0.103 0.000 2.058 22 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 22 E C 1.974 178.531 176.600 -0.071 0.000 0.997 22 E CA 1.270 57.629 56.400 -0.069 0.000 0.801 22 E CB -0.042 29.638 29.700 -0.034 0.000 0.746 22 E HN 0.199 nan 8.360 nan 0.000 0.450 23 E N 0.040 120.197 120.200 -0.072 0.000 2.058 23 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 23 E C 2.334 178.900 176.600 -0.057 0.000 0.997 23 E CA 0.894 57.259 56.400 -0.059 0.000 0.801 23 E CB -0.321 29.347 29.700 -0.053 0.000 0.746 23 E HN 0.377 nan 8.360 nan 0.000 0.450 24 I N 0.738 121.260 120.570 -0.079 0.000 2.226 24 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 24 I C 2.555 178.673 176.117 0.002 0.000 1.100 24 I CA 1.065 62.351 61.300 -0.023 0.000 1.374 24 I CB -0.250 37.720 38.000 -0.050 0.000 1.057 24 I HN 0.016 nan 8.210 nan 0.000 0.413 25 R N 0.969 121.432 120.500 -0.062 0.000 2.105 25 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 25 R C 2.233 178.535 176.300 0.003 0.000 1.135 25 R CA 1.279 57.368 56.100 -0.017 0.000 0.967 25 R CB -0.238 30.035 30.300 -0.046 0.000 0.861 25 R HN 0.414 nan 8.270 nan 0.000 0.442 26 K N 0.082 120.469 120.400 -0.022 0.000 2.103 26 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 26 K C 2.069 178.636 176.600 -0.054 0.000 1.052 26 K CA 1.049 57.316 56.287 -0.033 0.000 0.945 26 K CB 0.031 32.505 32.500 -0.043 0.000 0.722 26 K HN -0.007 nan 8.250 nan 0.000 0.443 27 V N 1.252 121.132 119.914 -0.057 0.000 2.307 27 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 27 V C 2.286 178.357 176.094 -0.037 0.000 1.045 27 V CA 1.392 63.632 62.300 -0.100 0.000 1.024 27 V CB -0.324 31.452 31.823 -0.079 0.000 0.651 27 V HN 0.051 nan 8.190 nan 0.000 0.449 28 V N -0.367 119.580 119.914 0.055 0.000 2.469 28 V HA -0.272 3.847 4.120 -0.001 0.000 0.251 28 V C 2.622 178.787 176.094 0.119 0.000 1.064 28 V CA 1.718 64.102 62.300 0.141 0.000 1.066 28 V CB -0.672 31.293 31.823 0.236 0.000 0.667 28 V HN 0.531 nan 8.190 nan 0.000 0.461 29 Q N -0.181 119.659 119.800 0.067 0.000 2.084 29 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 29 Q C 2.568 178.602 176.000 0.056 0.000 0.978 29 Q CA 1.976 57.816 55.803 0.060 0.000 0.844 29 Q CB -0.489 28.266 28.738 0.028 0.000 0.898 29 Q HN 0.647 nan 8.270 nan 0.000 0.426 30 S N 0.981 116.679 115.700 -0.005 0.000 2.382 30 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 30 S C 1.901 176.598 174.600 0.162 0.000 1.027 30 S CA 0.594 58.792 58.200 -0.003 0.000 0.991 30 S CB -0.180 62.813 63.200 -0.345 0.000 0.823 30 S HN 0.157 nan 8.310 nan 0.000 0.469 31 L N 2.177 123.500 121.223 0.166 0.000 2.017 31 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 31 L C 2.205 179.181 176.870 0.177 0.000 1.073 31 L CA 1.740 56.717 54.840 0.228 0.000 0.745 31 L CB -1.061 41.110 42.059 0.185 0.000 0.894 31 L HN 0.347 nan 8.230 nan 0.000 0.432 32 E N -1.375 118.933 120.200 0.179 0.000 2.204 32 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 32 E C 2.029 178.715 176.600 0.145 0.000 0.990 32 E CA 0.935 57.455 56.400 0.200 0.000 0.821 32 E CB -0.069 29.781 29.700 0.250 0.000 0.750 32 E HN 0.600 nan 8.360 nan 0.000 0.477 33 Q N 0.395 120.267 119.800 0.121 0.000 2.096 33 Q HA -0.104 4.235 4.340 -0.001 0.000 0.197 33 Q C 1.976 178.011 176.000 0.059 0.000 0.964 33 Q CA 1.440 57.298 55.803 0.091 0.000 0.838 33 Q CB 0.170 28.964 28.738 0.094 0.000 0.906 33 Q HN 0.140 nan 8.270 nan 0.000 0.444 34 T N 0.714 115.317 114.554 0.081 0.000 2.788 34 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 34 T C 1.719 176.322 174.700 -0.163 0.000 1.044 34 T CA 1.152 63.253 62.100 0.001 0.000 1.139 34 T CB -0.297 68.613 68.868 0.069 0.000 0.867 34 T HN 0.436 nan 8.240 nan 0.000 0.454 35 A N 1.791 124.576 122.820 -0.059 0.000 1.877 35 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 35 A C 2.377 179.924 177.584 -0.062 0.000 1.186 35 A CA 1.313 53.305 52.037 -0.074 0.000 0.620 35 A CB -0.491 18.525 19.000 0.027 0.000 0.822 35 A HN 0.381 nan 8.150 nan 0.000 0.443 36 R N -0.466 120.036 120.500 0.003 0.000 2.105 36 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 36 R C 2.093 178.369 176.300 -0.040 0.000 1.135 36 R CA 1.640 57.755 56.100 0.024 0.000 0.967 36 R CB -0.283 30.052 30.300 0.059 0.000 0.861 36 R HN 0.692 nan 8.270 nan 0.000 0.442 37 E N 0.372 120.498 120.200 -0.122 0.000 2.106 37 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 37 E C 1.966 178.381 176.600 -0.308 0.000 0.984 37 E CA 0.953 57.233 56.400 -0.200 0.000 0.806 37 E CB 0.000 29.539 29.700 -0.269 0.000 0.750 37 E HN 0.314 nan 8.360 nan 0.000 0.458 38 I N 0.622 120.934 120.570 -0.430 0.000 2.202 38 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 38 I C 2.410 178.430 176.117 -0.162 0.000 1.091 38 I CA 0.479 61.544 61.300 -0.392 0.000 1.368 38 I CB -0.142 37.538 38.000 -0.534 0.000 1.058 38 I HN 0.158 nan 8.210 nan 0.000 0.410 39 L N 0.541 121.719 121.223 -0.075 0.000 2.042 39 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 39 L C 2.453 179.373 176.870 0.083 0.000 1.076 39 L CA 2.120 56.998 54.840 0.063 0.000 0.749 39 L CB -0.917 41.223 42.059 0.136 0.000 0.893 39 L HN 0.143 nan 8.230 nan 0.000 0.432 40 T N -0.135 114.439 114.554 0.034 0.000 2.759 40 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 40 T C 1.940 176.666 174.700 0.043 0.000 1.042 40 T CA 1.853 63.982 62.100 0.048 0.000 1.140 40 T CB -0.324 68.558 68.868 0.023 0.000 0.864 40 T HN 0.318 nan 8.240 nan 0.000 0.455 41 L N 0.070 121.294 121.223 0.001 0.000 2.141 41 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 41 L C 2.297 179.175 176.870 0.013 0.000 1.094 41 L CA 1.016 55.857 54.840 0.001 0.000 0.763 41 L CB -0.374 41.667 42.059 -0.029 0.000 0.908 41 L HN 0.278 nan 8.230 nan 0.000 0.437 42 L N -1.375 119.865 121.223 0.028 0.000 2.168 42 L HA -0.092 4.248 4.340 -0.001 0.000 0.203 42 L C 2.351 179.309 176.870 0.147 0.000 1.078 42 L CA 0.623 55.474 54.840 0.018 0.000 0.780 42 L CB -0.376 41.668 42.059 -0.025 0.000 0.939 42 L HN 0.229 nan 8.230 nan 0.000 0.451 43 Q N 0.280 120.247 119.800 0.279 0.000 2.508 43 Q HA -0.113 4.226 4.340 -0.001 0.000 0.214 43 Q C 2.034 178.216 176.000 0.304 0.000 0.979 43 Q CA 0.867 56.921 55.803 0.419 0.000 0.911 43 Q CB -0.232 28.741 28.738 0.392 0.000 0.969 43 Q HN 0.592 nan 8.270 nan 0.000 0.504 44 G N 0.382 109.282 108.800 0.167 0.000 2.509 44 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 44 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 44 G C 1.311 176.273 174.900 0.104 0.000 1.124 44 G CA 0.185 45.356 45.100 0.119 0.000 0.776 44 G HN 0.316 nan 8.290 nan 0.000 0.547 45 V N 0.271 120.238 119.914 0.089 0.000 3.078 45 V HA -0.071 4.049 4.120 -0.001 0.000 0.265 45 V C 2.057 178.197 176.094 0.077 0.000 1.122 45 V CA 1.167 63.514 62.300 0.077 0.000 1.141 45 V CB -0.632 31.215 31.823 0.040 0.000 0.735 45 V HN 0.500 nan 8.190 nan 0.000 0.498 46 H N -0.530 118.656 119.070 0.193 0.000 2.547 46 H HA 0.181 4.736 4.556 -0.001 0.000 0.272 46 H C 0.819 176.190 175.328 0.072 0.000 0.989 46 H CA 0.384 56.532 56.048 0.167 0.000 1.214 46 H CB 0.377 30.236 29.762 0.161 0.000 1.389 46 H HN 0.518 nan 8.280 nan 0.000 0.577 47 Q N -1.079 118.791 119.800 0.118 0.000 2.445 47 Q HA 0.527 4.866 4.340 -0.001 0.000 0.281 47 Q C 0.111 176.082 176.000 -0.049 0.000 1.101 47 Q CA -0.129 55.697 55.803 0.038 0.000 0.833 47 Q CB 2.586 31.355 28.738 0.053 0.000 1.416 47 Q HN 0.374 nan 8.270 nan 0.000 0.451 48 G N -0.233 108.533 108.800 -0.057 0.000 2.758 48 G HA2 0.168 4.128 3.960 -0.001 0.000 0.686 48 G HA3 0.168 4.128 3.960 -0.001 0.000 0.686 48 G C -0.767 174.041 174.900 -0.154 0.000 1.389 48 G CA -0.607 44.441 45.100 -0.087 0.000 0.845 48 G HN 0.866 nan 8.290 nan 0.000 0.572 49 A N 0.540 123.283 122.820 -0.128 0.000 2.388 49 A HA 0.974 5.294 4.320 -0.001 0.000 0.257 49 A C 1.717 179.180 177.584 -0.202 0.000 1.095 49 A CA 1.719 53.667 52.037 -0.147 0.000 0.791 49 A CB 0.341 19.289 19.000 -0.087 0.000 1.029 49 A HN 2.989 nan 8.150 nan 0.000 0.489 50 G N -0.033 108.615 108.800 -0.253 0.000 2.752 50 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.234 50 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.234 50 G C -0.273 174.355 174.900 -0.452 0.000 1.367 50 G CA 0.417 45.382 45.100 -0.225 0.000 0.879 50 G HN 1.189 nan 8.290 nan 0.000 0.563 51 F N 0.370 120.318 119.950 -0.003 0.000 2.790 51 F HA 0.319 4.846 4.527 -0.001 0.000 0.371 51 F C 1.925 177.714 175.800 -0.018 0.000 1.293 51 F CA -0.237 57.758 58.000 -0.009 0.000 1.205 51 F CB 0.949 39.944 39.000 -0.007 0.000 1.047 51 F HN 0.451 nan 8.300 nan 0.000 0.510 52 Q N 0.488 120.341 119.800 0.089 0.000 2.364 52 Q HA -0.166 4.173 4.340 -0.001 0.000 0.207 52 Q C 1.364 177.390 176.000 0.043 0.000 0.970 52 Q CA 1.462 57.298 55.803 0.055 0.000 0.888 52 Q CB -0.066 28.684 28.738 0.020 0.000 0.951 52 Q HN 0.515 nan 8.270 nan 0.000 0.469 53 D N -0.007 120.420 120.400 0.045 0.000 2.349 53 D HA -0.076 4.564 4.640 -0.001 0.000 0.224 53 D C 1.495 177.813 176.300 0.030 0.000 1.029 53 D CA 0.184 54.202 54.000 0.029 0.000 0.879 53 D CB -0.224 40.587 40.800 0.019 0.000 0.906 53 D HN 0.262 nan 8.370 nan 0.000 0.528 54 I N 0.917 121.518 120.570 0.053 0.000 2.127 54 I HA -0.209 3.960 4.170 -0.001 0.000 0.241 54 I C -0.442 175.658 176.117 -0.029 0.000 1.075 54 I CA 1.391 62.695 61.300 0.007 0.000 1.334 54 I CB -1.343 36.657 38.000 0.001 0.000 1.040 54 I HN 0.045 nan 8.210 nan 0.000 0.405 55 P HA -0.205 nan 4.420 nan 0.000 0.215 55 P C 1.569 178.857 177.300 -0.020 0.000 1.157 55 P CA 1.502 64.587 63.100 -0.025 0.000 0.868 55 P CB -0.065 31.625 31.700 -0.017 0.000 0.788 56 K N 0.003 120.397 120.400 -0.010 0.000 2.032 56 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 56 K C 2.152 178.747 176.600 -0.009 0.000 1.048 56 K CA 1.445 57.728 56.287 -0.006 0.000 0.927 56 K CB -0.139 32.361 32.500 -0.001 0.000 0.712 56 K HN -0.034 nan 8.250 nan 0.000 0.441 57 R N -0.290 120.200 120.500 -0.016 0.000 2.115 57 R HA -0.074 4.265 4.340 -0.001 0.000 0.230 57 R C 2.494 178.771 176.300 -0.039 0.000 1.111 57 R CA 1.279 57.364 56.100 -0.025 0.000 0.976 57 R CB -0.378 29.902 30.300 -0.035 0.000 0.870 57 R HN 0.296 nan 8.270 nan 0.000 0.445 58 C N 0.591 119.860 119.300 -0.051 0.000 2.450 58 C HA 0.017 4.476 4.460 -0.001 0.000 0.279 58 C C 2.505 177.494 174.990 -0.003 0.000 1.335 58 C CA 0.112 59.102 59.018 -0.047 0.000 1.749 58 C CB -0.759 26.941 27.740 -0.067 0.000 1.963 58 C HN 0.409 nan 8.230 nan 0.000 0.501 59 L N 1.516 122.737 121.223 -0.003 0.000 2.027 59 L HA -0.075 4.264 4.340 -0.001 0.000 0.206 59 L C 2.383 179.269 176.870 0.028 0.000 1.074 59 L CA 1.913 56.760 54.840 0.012 0.000 0.745 59 L CB -1.086 40.974 42.059 0.003 0.000 0.898 59 L HN 0.369 nan 8.230 nan 0.000 0.433 60 K N -0.759 119.654 120.400 0.021 0.000 2.097 60 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 60 K C 2.045 178.679 176.600 0.058 0.000 1.050 60 K CA 1.220 57.528 56.287 0.035 0.000 0.938 60 K CB -0.098 32.419 32.500 0.028 0.000 0.718 60 K HN 0.343 nan 8.250 nan 0.000 0.442 61 A N 1.801 124.645 122.820 0.040 0.000 1.858 61 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 61 A C 2.081 179.753 177.584 0.147 0.000 1.190 61 A CA 1.333 53.388 52.037 0.031 0.000 0.617 61 A CB -0.450 18.561 19.000 0.018 0.000 0.827 61 A HN 0.189 nan 8.150 nan 0.000 0.443 62 R N -0.251 120.379 120.500 0.216 0.000 2.127 62 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 62 R C 2.039 178.473 176.300 0.224 0.000 1.134 62 R CA 1.587 57.871 56.100 0.306 0.000 0.975 62 R CB -0.284 30.102 30.300 0.144 0.000 0.865 62 R HN 0.703 nan 8.270 nan 0.000 0.447 63 E N -0.742 119.532 120.200 0.124 0.000 2.150 63 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 63 E C 1.770 178.403 176.600 0.055 0.000 0.985 63 E CA 0.626 57.066 56.400 0.066 0.000 0.814 63 E CB -0.070 29.642 29.700 0.021 0.000 0.752 63 E HN 0.381 nan 8.360 nan 0.000 0.466 64 H N -0.517 118.537 119.070 -0.026 0.000 2.524 64 H HA -0.010 4.546 4.556 -0.001 0.000 0.282 64 H C 1.331 176.575 175.328 -0.140 0.000 1.016 64 H CA 0.717 56.701 56.048 -0.107 0.000 1.270 64 H CB 0.010 29.668 29.762 -0.174 0.000 1.394 64 H HN 0.179 nan 8.280 nan 0.000 0.568 65 F N -0.263 119.748 119.950 0.103 0.000 2.502 65 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 65 F C 2.586 178.387 175.800 0.001 0.000 1.111 65 F CA 0.593 58.621 58.000 0.048 0.000 1.445 65 F CB -0.006 39.009 39.000 0.025 0.000 1.081 65 F HN 0.191 nan 8.300 nan 0.000 0.558 66 G N -0.516 108.363 108.800 0.133 0.000 2.442 66 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.219 66 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.219 66 G C 1.692 176.572 174.900 -0.034 0.000 1.141 66 G CA 1.531 46.652 45.100 0.035 0.000 0.763 66 G HN 0.269 nan 8.290 nan 0.000 0.554 67 T N 0.777 115.280 114.554 -0.084 0.000 2.821 67 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 67 T C 2.524 177.053 174.700 -0.285 0.000 1.046 67 T CA 1.007 62.973 62.100 -0.223 0.000 1.139 67 T CB -0.172 68.564 68.868 -0.220 0.000 0.871 67 T HN 0.072 nan 8.240 nan 0.000 0.454 68 V N 1.898 121.765 119.914 -0.078 0.000 2.295 68 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 68 V C 2.481 178.580 176.094 0.008 0.000 1.049 68 V CA 1.626 63.930 62.300 0.007 0.000 1.024 68 V CB -0.498 31.451 31.823 0.211 0.000 0.648 68 V HN 0.512 nan 8.190 nan 0.000 0.447 69 K N -0.317 120.099 120.400 0.027 0.000 2.063 69 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 69 K C 2.193 178.769 176.600 -0.039 0.000 1.048 69 K CA 1.932 58.218 56.287 -0.002 0.000 0.928 69 K CB -0.630 31.873 32.500 0.006 0.000 0.713 69 K HN 0.461 nan 8.250 nan 0.000 0.442 70 T N 0.618 115.133 114.554 -0.064 0.000 2.652 70 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 70 T C 1.682 176.407 174.700 0.042 0.000 1.039 70 T CA 1.497 63.571 62.100 -0.044 0.000 1.153 70 T CB -0.396 68.421 68.868 -0.085 0.000 0.863 70 T HN 0.436 nan 8.240 nan 0.000 0.428 71 H N 0.129 119.174 119.070 -0.043 0.000 2.423 71 H HA 0.127 4.682 4.556 -0.001 0.000 0.297 71 H C 2.218 177.468 175.328 -0.130 0.000 1.075 71 H CA 0.601 56.611 56.048 -0.062 0.000 1.342 71 H CB -0.085 29.661 29.762 -0.027 0.000 1.395 71 H HN 0.205 nan 8.280 nan 0.000 0.530 72 L N -0.048 121.150 121.223 -0.042 0.000 2.217 72 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 72 L C 2.355 179.041 176.870 -0.307 0.000 1.107 72 L CA 0.845 55.525 54.840 -0.267 0.000 0.783 72 L CB -0.155 41.738 42.059 -0.278 0.000 0.919 72 L HN 0.264 nan 8.230 nan 0.000 0.442 73 T N -1.565 112.890 114.554 -0.165 0.000 2.777 73 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 73 T C 2.141 176.756 174.700 -0.141 0.000 1.040 73 T CA 1.688 63.699 62.100 -0.147 0.000 1.141 73 T CB -0.002 68.816 68.868 -0.083 0.000 0.868 73 T HN 0.264 nan 8.240 nan 0.000 0.444 74 S N 0.771 116.413 115.700 -0.096 0.000 2.387 74 S HA -0.026 4.443 4.470 -0.001 0.000 0.226 74 S C 2.004 176.534 174.600 -0.117 0.000 1.026 74 S CA 0.618 58.768 58.200 -0.083 0.000 0.972 74 S CB -0.407 62.769 63.200 -0.040 0.000 0.814 74 S HN 0.325 nan 8.310 nan 0.000 0.477 75 L N 1.849 122.977 121.223 -0.158 0.000 2.083 75 L HA 0.021 4.360 4.340 -0.001 0.000 0.209 75 L C 2.011 178.798 176.870 -0.138 0.000 1.083 75 L CA 1.879 56.628 54.840 -0.152 0.000 0.752 75 L CB -0.602 41.286 42.059 -0.285 0.000 0.899 75 L HN 0.214 nan 8.230 nan 0.000 0.433 76 K N -1.486 118.738 120.400 -0.295 0.000 2.283 76 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 76 K C 1.751 178.117 176.600 -0.391 0.000 1.048 76 K CA 1.474 57.529 56.287 -0.388 0.000 0.948 76 K CB -0.296 32.020 32.500 -0.306 0.000 0.742 76 K HN 0.324 nan 8.250 nan 0.000 0.458 77 T N 1.096 115.513 114.554 -0.227 0.000 3.023 77 T HA -0.002 4.347 4.350 -0.001 0.000 0.266 77 T C 1.234 175.856 174.700 -0.130 0.000 1.093 77 T CA 0.848 62.850 62.100 -0.162 0.000 1.129 77 T CB 0.112 68.917 68.868 -0.104 0.000 0.899 77 T HN 0.051 nan 8.240 nan 0.000 0.491 78 K N 1.210 121.556 120.400 -0.089 0.000 2.444 78 K HA 0.230 4.549 4.320 -0.001 0.000 0.193 78 K C 0.022 176.670 176.600 0.079 0.000 1.024 78 K CA 0.045 56.334 56.287 0.002 0.000 1.077 78 K CB -0.253 32.271 32.500 0.040 0.000 0.833 78 K HN 0.584 nan 8.250 nan 0.000 0.517 79 F N -1.717 118.188 119.950 -0.075 0.000 2.719 79 F HA 0.472 4.998 4.527 -0.001 0.000 0.309 79 F C -3.190 172.653 175.800 0.072 0.000 1.138 79 F CA -2.834 55.129 58.000 -0.062 0.000 0.943 79 F CB 0.527 39.411 39.000 -0.193 0.000 1.304 79 F HN -0.321 nan 8.300 nan 0.000 0.445 80 P HA 0.286 nan 4.420 nan 0.000 0.265 80 P C 0.425 177.858 177.300 0.221 0.000 1.222 80 P CA 0.172 63.373 63.100 0.168 0.000 0.767 80 P CB 1.208 33.062 31.700 0.256 0.000 0.801 81 A N 3.685 126.509 122.820 0.006 0.000 2.194 81 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 81 A C 1.968 179.717 177.584 0.274 0.000 1.162 81 A CA 1.522 53.615 52.037 0.094 0.000 0.674 81 A CB -0.808 18.193 19.000 0.002 0.000 0.789 81 A HN 0.657 nan 8.150 nan 0.000 0.470 82 E N -0.345 120.011 120.200 0.259 0.000 2.230 82 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 82 E C 1.106 177.900 176.600 0.323 0.000 0.987 82 E CA 0.504 57.053 56.400 0.248 0.000 0.841 82 E CB -0.047 29.757 29.700 0.175 0.000 0.783 82 E HN 0.774 nan 8.360 nan 0.000 0.481 83 Q N -0.138 119.926 119.800 0.439 0.000 2.237 83 Q HA 0.020 4.359 4.340 -0.001 0.000 0.252 83 Q C 0.436 176.718 176.000 0.470 0.000 0.877 83 Q CA -0.357 55.690 55.803 0.407 0.000 1.011 83 Q CB 0.159 29.149 28.738 0.420 0.000 1.118 83 Q HN 0.351 nan 8.270 nan 0.000 0.458 84 Y N 0.246 120.791 120.300 0.408 0.000 2.040 84 Y HA -0.382 4.168 4.550 -0.000 0.000 0.275 84 Y C 1.179 177.074 175.900 -0.009 0.000 1.171 84 Y CA 2.010 60.281 58.100 0.286 0.000 1.123 84 Y CB -0.075 38.439 38.460 0.089 0.000 0.963 84 Y HN 0.229 nan 8.280 nan 0.000 0.493 85 Y N -0.184 120.322 120.300 0.343 0.000 2.616 85 Y HA -0.065 4.484 4.550 -0.001 0.000 0.296 85 Y C 2.523 178.366 175.900 -0.096 0.000 1.154 85 Y CA 1.057 59.216 58.100 0.098 0.000 1.325 85 Y CB -0.254 38.257 38.460 0.085 0.000 1.007 85 Y HN 0.130 nan 8.280 nan 0.000 0.542 86 R N -0.517 119.933 120.500 -0.083 0.000 2.127 86 R HA -0.036 4.303 4.340 -0.001 0.000 0.217 86 R C 0.616 176.549 176.300 -0.612 0.000 1.074 86 R CA 1.257 57.126 56.100 -0.385 0.000 0.991 86 R CB -0.122 29.834 30.300 -0.573 0.000 0.895 86 R HN 0.288 nan 8.270 nan 0.000 0.450 87 F N -1.162 118.674 119.950 -0.189 0.000 2.682 87 F HA 0.156 4.682 4.527 -0.002 0.000 0.308 87 F C 1.844 177.185 175.800 -0.765 0.000 1.093 87 F CA -0.349 57.509 58.000 -0.237 0.000 1.244 87 F CB -0.015 38.897 39.000 -0.146 0.000 1.052 87 F HN 0.122 nan 8.300 nan 0.000 0.573 88 H N 2.251 120.726 119.070 -0.991 0.000 2.357 88 H HA -0.186 4.369 4.556 -0.000 0.000 0.296 88 H C 1.917 176.408 175.328 -1.394 0.000 1.108 88 H CA 2.216 57.184 56.048 -1.801 0.000 1.273 88 H CB 0.157 29.327 29.762 -0.986 0.000 1.367 88 H HN 0.337 nan 8.280 nan 0.000 0.498 89 E N 0.689 120.351 120.200 -0.897 0.000 2.273 89 E HA -0.228 4.121 4.350 -0.001 0.000 0.198 89 E C 1.757 177.943 176.600 -0.691 0.000 1.002 89 E CA 1.180 57.154 56.400 -0.710 0.000 0.828 89 E CB -0.939 28.476 29.700 -0.474 0.000 0.747 89 E HN 0.684 nan 8.360 nan 0.000 0.491 90 H N 0.011 118.717 119.070 -0.607 0.000 2.423 90 H HA -0.064 4.491 4.556 -0.002 0.000 0.297 90 H C 1.350 176.583 175.328 -0.159 0.000 1.075 90 H CA 1.583 57.445 56.048 -0.309 0.000 1.342 90 H CB -0.136 29.545 29.762 -0.135 0.000 1.395 90 H HN 0.535 nan 8.280 nan 0.000 0.530 91 W N 0.583 121.889 121.300 0.009 0.000 2.862 91 W HA 0.337 4.996 4.660 -0.002 0.000 0.376 91 W C 1.671 178.178 176.519 -0.021 0.000 1.028 91 W CA -0.691 56.685 57.345 0.053 0.000 1.757 91 W CB -0.345 29.194 29.460 0.131 0.000 1.128 91 W HN 0.008 nan 8.180 nan 0.000 0.566 92 R N 1.234 121.577 120.500 -0.262 0.000 2.096 92 R HA -0.259 4.081 4.340 -0.001 0.000 0.240 92 R C 2.021 178.377 176.300 0.093 0.000 1.139 92 R CA 2.373 58.339 56.100 -0.223 0.000 0.952 92 R CB -0.977 29.116 30.300 -0.346 0.000 0.854 92 R HN 0.082 nan 8.270 nan 0.000 0.436 93 F N 0.635 120.593 119.950 0.015 0.000 2.026 93 F HA -0.228 4.299 4.527 0.001 0.000 0.296 93 F C 2.119 178.002 175.800 0.137 0.000 1.133 93 F CA 1.984 60.027 58.000 0.071 0.000 1.188 93 F CB -0.917 38.112 39.000 0.049 0.000 0.968 93 F HN -0.094 nan 8.300 nan 0.000 0.476 94 V N 1.105 121.034 119.914 0.025 0.000 2.594 94 V HA -0.234 3.886 4.120 -0.001 0.000 0.253 94 V C 2.283 178.399 176.094 0.037 0.000 1.069 94 V CA 1.940 64.197 62.300 -0.072 0.000 1.082 94 V CB -0.527 31.430 31.823 0.223 0.000 0.680 94 V HN 0.571 nan 8.190 nan 0.000 0.469 95 L N -0.362 120.968 121.223 0.179 0.000 2.046 95 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 95 L C 2.650 179.632 176.870 0.188 0.000 1.077 95 L CA 2.021 57.020 54.840 0.265 0.000 0.747 95 L CB -0.286 42.022 42.059 0.416 0.000 0.896 95 L HN 0.396 nan 8.230 nan 0.000 0.432 96 Q N -0.775 119.088 119.800 0.105 0.000 2.167 96 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 96 Q C 2.232 178.271 176.000 0.065 0.000 0.970 96 Q CA 0.920 56.777 55.803 0.091 0.000 0.855 96 Q CB -0.105 28.666 28.738 0.054 0.000 0.911 96 Q HN 0.436 nan 8.270 nan 0.000 0.438 97 R N 0.745 121.197 120.500 -0.080 0.000 2.075 97 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 97 R C 2.293 178.696 176.300 0.172 0.000 1.126 97 R CA 0.944 57.047 56.100 0.004 0.000 0.963 97 R CB -0.621 29.526 30.300 -0.255 0.000 0.858 97 R HN 0.309 nan 8.270 nan 0.000 0.435 98 L N 0.321 121.635 121.223 0.152 0.000 2.083 98 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 98 L C 2.494 179.521 176.870 0.262 0.000 1.083 98 L CA 0.828 55.817 54.840 0.247 0.000 0.752 98 L CB -0.465 41.757 42.059 0.271 0.000 0.899 98 L HN -0.060 nan 8.230 nan 0.000 0.433 99 V N -0.185 119.874 119.914 0.241 0.000 2.295 99 V HA -0.321 3.798 4.120 -0.001 0.000 0.246 99 V C 2.269 178.511 176.094 0.247 0.000 1.049 99 V CA 2.051 64.495 62.300 0.241 0.000 1.024 99 V CB -0.635 31.337 31.823 0.248 0.000 0.648 99 V HN 0.428 nan 8.190 nan 0.000 0.447 100 F N 0.863 120.885 119.950 0.120 0.000 2.095 100 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 100 F C 2.001 177.926 175.800 0.209 0.000 1.104 100 F CA 1.730 59.795 58.000 0.109 0.000 1.232 100 F CB -0.702 38.324 39.000 0.042 0.000 0.987 100 F HN 0.063 nan 8.300 nan 0.000 0.475 101 L N 0.271 121.333 121.223 -0.267 0.000 2.083 101 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 101 L C 2.860 179.809 176.870 0.132 0.000 1.083 101 L CA 1.260 55.966 54.840 -0.223 0.000 0.752 101 L CB -1.318 40.756 42.059 0.026 0.000 0.899 101 L HN 0.313 nan 8.230 nan 0.000 0.433 102 A N 0.009 122.942 122.820 0.189 0.000 1.873 102 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 102 A C 2.543 180.172 177.584 0.074 0.000 1.186 102 A CA 1.605 53.649 52.037 0.012 0.000 0.616 102 A CB -0.716 18.206 19.000 -0.130 0.000 0.823 102 A HN 0.379 nan 8.150 nan 0.000 0.442 103 A N -1.272 121.633 122.820 0.143 0.000 1.933 103 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 103 A C 2.013 179.763 177.584 0.277 0.000 1.175 103 A CA 1.657 53.822 52.037 0.214 0.000 0.628 103 A CB -0.663 18.486 19.000 0.248 0.000 0.814 103 A HN 0.566 nan 8.150 nan 0.000 0.444 104 F N 0.150 120.097 119.950 -0.005 0.000 2.146 104 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 104 F C 2.373 178.190 175.800 0.028 0.000 1.096 104 F CA 1.351 59.342 58.000 -0.016 0.000 1.275 104 F CB -0.758 38.075 39.000 -0.279 0.000 1.008 104 F HN 0.069 nan 8.300 nan 0.000 0.480 105 V N -0.574 119.350 119.914 0.017 0.000 2.358 105 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 105 V C 2.366 178.438 176.094 -0.037 0.000 1.047 105 V CA 1.729 63.982 62.300 -0.079 0.000 1.035 105 V CB -0.337 31.501 31.823 0.025 0.000 0.658 105 V HN 0.187 nan 8.190 nan 0.000 0.452 106 V N -0.986 118.945 119.914 0.028 0.000 2.358 106 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 106 V C 2.140 178.236 176.094 0.004 0.000 1.047 106 V CA 2.500 64.811 62.300 0.019 0.000 1.035 106 V CB -0.770 31.088 31.823 0.058 0.000 0.658 106 V HN 0.745 nan 8.190 nan 0.000 0.452 107 Y N -0.199 120.084 120.300 -0.028 0.000 2.200 107 Y HA -0.192 4.358 4.550 -0.001 0.000 0.290 107 Y C 2.224 178.042 175.900 -0.136 0.000 1.137 107 Y CA 1.364 59.402 58.100 -0.103 0.000 1.163 107 Y CB -0.099 38.303 38.460 -0.096 0.000 0.988 107 Y HN 0.115 nan 8.280 nan 0.000 0.518 108 L N 0.848 122.043 121.223 -0.047 0.000 2.079 108 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 108 L C 2.418 179.155 176.870 -0.221 0.000 1.081 108 L CA 2.102 56.841 54.840 -0.167 0.000 0.752 108 L CB -1.186 40.711 42.059 -0.270 0.000 0.896 108 L HN 0.445 nan 8.230 nan 0.000 0.433 109 E N -1.285 118.803 120.200 -0.187 0.000 2.042 109 E HA -0.135 4.214 4.350 -0.001 0.000 0.189 109 E C 1.657 178.143 176.600 -0.190 0.000 0.974 109 E CA 1.437 57.742 56.400 -0.158 0.000 0.806 109 E CB 0.185 29.821 29.700 -0.107 0.000 0.769 109 E HN 0.497 nan 8.360 nan 0.000 0.451 110 T N -2.684 111.738 114.554 -0.219 0.000 3.054 110 T HA 0.174 4.523 4.350 -0.001 0.000 0.255 110 T C 0.110 174.600 174.700 -0.351 0.000 1.035 110 T CA 0.190 62.157 62.100 -0.222 0.000 0.941 110 T CB 0.137 68.924 68.868 -0.136 0.000 1.026 110 T HN 0.253 nan 8.240 nan 0.000 0.533 111 E N 0.624 120.430 120.200 -0.656 0.000 2.586 111 E HA -0.174 4.175 4.350 -0.001 0.000 0.259 111 E C -0.144 176.087 176.600 -0.615 0.000 1.107 111 E CA 0.812 56.532 56.400 -1.134 0.000 0.754 111 E CB -2.079 27.177 29.700 -0.739 0.000 1.335 111 E HN 0.606 nan 8.360 nan 0.000 0.411 112 T N -0.215 114.168 114.554 -0.285 0.000 2.916 112 T HA 0.558 4.907 4.350 -0.001 0.000 0.292 112 T C -1.261 173.638 174.700 0.332 0.000 1.064 112 T CA -0.850 61.315 62.100 0.108 0.000 1.011 112 T CB 1.460 70.368 68.868 0.067 0.000 1.152 112 T HN 0.156 nan 8.240 nan 0.000 0.510 113 L N 4.176 125.709 121.223 0.517 0.000 2.260 113 L HA 0.601 4.941 4.340 -0.001 0.000 0.289 113 L C 0.139 177.194 176.870 0.307 0.000 1.057 113 L CA -0.238 54.904 54.840 0.503 0.000 0.811 113 L CB 0.645 42.968 42.059 0.441 0.000 1.184 113 L HN 0.485 nan 8.230 nan 0.000 0.429 114 V N 5.914 125.995 119.914 0.279 0.000 2.788 114 V HA 0.077 4.197 4.120 -0.001 0.000 0.307 114 V C 0.739 176.990 176.094 0.261 0.000 1.069 114 V CA 0.227 62.655 62.300 0.213 0.000 1.173 114 V CB 0.864 32.800 31.823 0.188 0.000 0.925 114 V HN 0.988 nan 8.190 nan 0.000 0.492 115 T N 6.501 121.143 114.554 0.147 0.000 2.899 115 T HA 0.187 4.536 4.350 -0.001 0.000 0.295 115 T C 1.151 175.820 174.700 -0.053 0.000 1.033 115 T CA 0.163 62.297 62.100 0.058 0.000 1.084 115 T CB 0.881 69.748 68.868 -0.002 0.000 0.979 115 T HN 0.819 nan 8.240 nan 0.000 0.532 116 R N 1.198 121.430 120.500 -0.447 0.000 2.091 116 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 116 R C 1.743 177.915 176.300 -0.214 0.000 1.136 116 R CA 1.864 57.560 56.100 -0.673 0.000 0.959 116 R CB -0.023 29.678 30.300 -0.998 0.000 0.856 116 R HN 0.564 nan 8.270 nan 0.000 0.437 117 E N 0.296 120.402 120.200 -0.158 0.000 2.051 117 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 117 E C 1.852 178.432 176.600 -0.033 0.000 0.991 117 E CA 1.532 57.888 56.400 -0.072 0.000 0.799 117 E CB -0.356 29.305 29.700 -0.064 0.000 0.748 117 E HN 0.477 nan 8.360 nan 0.000 0.449 118 A N 0.551 123.356 122.820 -0.025 0.000 1.940 118 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 118 A C 2.480 180.058 177.584 -0.010 0.000 1.176 118 A CA 1.479 53.509 52.037 -0.010 0.000 0.631 118 A CB -0.745 18.259 19.000 0.006 0.000 0.814 118 A HN 0.162 nan 8.150 nan 0.000 0.446 119 V N -0.547 119.380 119.914 0.023 0.000 2.407 119 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 119 V C 2.713 178.820 176.094 0.022 0.000 1.055 119 V CA 2.422 64.744 62.300 0.036 0.000 1.049 119 V CB -1.125 30.788 31.823 0.149 0.000 0.662 119 V HN 0.599 nan 8.190 nan 0.000 0.455 120 T N -0.412 114.164 114.554 0.037 0.000 2.759 120 T HA -0.222 4.127 4.350 -0.001 0.000 0.269 120 T C 1.786 176.500 174.700 0.023 0.000 1.042 120 T CA 1.778 63.910 62.100 0.054 0.000 1.140 120 T CB -0.195 68.705 68.868 0.053 0.000 0.864 120 T HN 0.621 nan 8.240 nan 0.000 0.455 121 E N 0.219 120.415 120.200 -0.007 0.000 2.107 121 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 121 E C 2.144 178.712 176.600 -0.052 0.000 0.982 121 E CA 0.672 57.059 56.400 -0.022 0.000 0.809 121 E CB -0.121 29.564 29.700 -0.026 0.000 0.756 121 E HN 0.478 nan 8.360 nan 0.000 0.459 122 I N 0.958 121.467 120.570 -0.101 0.000 2.394 122 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 122 I C 1.976 177.988 176.117 -0.175 0.000 1.136 122 I CA 0.978 62.152 61.300 -0.209 0.000 1.425 122 I CB -0.034 37.733 38.000 -0.389 0.000 1.079 122 I HN 0.113 nan 8.210 nan 0.000 0.425 123 L N 0.181 121.357 121.223 -0.078 0.000 2.558 123 L HA 0.209 4.549 4.340 -0.001 0.000 0.225 123 L C 1.529 178.412 176.870 0.022 0.000 1.128 123 L CA 0.505 55.356 54.840 0.017 0.000 0.868 123 L CB -0.308 41.799 42.059 0.080 0.000 1.006 123 L HN 0.470 nan 8.230 nan 0.000 0.454 124 G N 0.646 109.448 108.800 0.003 0.000 2.143 124 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.248 124 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.248 124 G C 0.280 175.182 174.900 0.004 0.000 0.991 124 G CA -0.092 45.006 45.100 -0.003 0.000 0.689 124 G HN 0.137 nan 8.290 nan 0.000 0.522 125 I N -0.295 120.300 120.570 0.041 0.000 3.078 125 I HA 0.575 4.744 4.170 -0.001 0.000 0.318 125 I C 0.610 176.778 176.117 0.086 0.000 1.016 125 I CA -1.127 60.229 61.300 0.093 0.000 1.130 125 I CB 0.995 39.110 38.000 0.191 0.000 1.397 125 I HN 0.043 nan 8.210 nan 0.000 0.570 126 E N 2.717 122.986 120.200 0.115 0.000 2.204 126 E HA 0.439 4.788 4.350 -0.001 0.000 0.276 126 E C -2.338 174.363 176.600 0.168 0.000 0.974 126 E CA -1.621 54.841 56.400 0.104 0.000 0.815 126 E CB 0.880 30.621 29.700 0.068 0.000 1.119 126 E HN 0.235 nan 8.360 nan 0.000 0.393 127 P HA 0.072 nan 4.420 nan 0.000 0.274 127 P C 0.101 177.475 177.300 0.122 0.000 1.256 127 P CA -0.319 62.835 63.100 0.091 0.000 0.795 127 P CB 0.602 32.320 31.700 0.030 0.000 1.038 128 D N 0.139 120.509 120.400 -0.049 0.000 2.322 128 D HA -0.161 4.478 4.640 -0.001 0.000 0.210 128 D C 0.351 176.559 176.300 -0.153 0.000 0.983 128 D CA 1.457 55.267 54.000 -0.318 0.000 0.902 128 D CB 0.024 40.658 40.800 -0.277 0.000 0.905 128 D HN 0.139 nan 8.370 nan 0.000 0.483 129 R N 0.486 120.982 120.500 -0.006 0.000 2.505 129 R HA 0.254 4.594 4.340 -0.001 0.000 0.284 129 R C 0.228 176.571 176.300 0.072 0.000 1.324 129 R CA -0.042 56.076 56.100 0.030 0.000 1.432 129 R CB 0.631 30.929 30.300 -0.003 0.000 1.107 129 R HN 0.186 nan 8.270 nan 0.000 0.587 130 E N 0.915 121.192 120.200 0.129 0.000 2.108 130 E HA -0.037 4.313 4.350 -0.001 0.000 0.135 130 E C -1.010 175.644 176.600 0.091 0.000 0.799 130 E CA -0.085 56.370 56.400 0.092 0.000 1.327 130 E CB 0.192 29.936 29.700 0.073 0.000 1.948 130 E HN 0.326 nan 8.360 nan 0.000 0.575 131 K N 0.194 120.691 120.400 0.162 0.000 4.926 131 K HA -0.151 4.169 4.320 -0.001 0.000 0.412 131 K C -0.352 176.206 176.600 -0.069 0.000 0.867 131 K CA 1.287 57.617 56.287 0.071 0.000 0.998 131 K CB -0.920 31.626 32.500 0.076 0.000 1.967 131 K HN 0.431 nan 8.250 nan 0.000 0.314 132 G N 2.732 111.359 108.800 -0.288 0.000 2.040 132 G HA2 0.238 4.197 3.960 -0.001 0.000 0.195 132 G HA3 0.238 4.197 3.960 -0.001 0.000 0.195 132 G C -0.796 174.037 174.900 -0.111 0.000 2.245 132 G CA -0.907 44.106 45.100 -0.144 0.000 0.911 132 G HN 0.454 nan 8.290 nan 0.000 0.566 133 F N 2.638 122.456 119.950 -0.221 0.000 2.105 133 F HA -0.219 4.307 4.527 -0.002 0.000 0.282 133 F C 0.331 176.031 175.800 -0.167 0.000 1.063 133 F CA 0.685 58.689 58.000 0.008 0.000 1.013 133 F CB -0.403 38.642 39.000 0.076 0.000 1.436 133 F HN 0.697 nan 8.300 nan 0.000 0.762 134 H N 4.577 123.436 119.070 -0.352 0.000 2.517 134 H HA 0.627 5.183 4.556 -0.001 0.000 0.346 134 H C -0.406 174.899 175.328 -0.039 0.000 1.222 134 H CA -0.802 55.126 56.048 -0.201 0.000 1.314 134 H CB 1.604 31.183 29.762 -0.305 0.000 1.609 134 H HN 0.472 nan 8.280 nan 0.000 0.571 135 L N 2.306 123.656 121.223 0.211 0.000 2.295 135 L HA 0.240 4.579 4.340 -0.001 0.000 0.281 135 L C -0.033 176.949 176.870 0.188 0.000 1.018 135 L CA -0.521 54.465 54.840 0.243 0.000 0.841 135 L CB 0.352 42.542 42.059 0.218 0.000 1.218 135 L HN 0.425 nan 8.230 nan 0.000 0.424 136 D N 2.661 123.206 120.400 0.242 0.000 2.390 136 D HA -0.022 4.617 4.640 -0.001 0.000 0.236 136 D C 1.134 177.549 176.300 0.192 0.000 1.189 136 D CA 0.139 54.263 54.000 0.206 0.000 0.887 136 D CB 1.689 42.640 40.800 0.252 0.000 1.198 136 D HN 0.432 nan 8.370 nan 0.000 0.444 137 V N 2.451 122.445 119.914 0.133 0.000 2.379 137 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 137 V C 2.082 178.298 176.094 0.204 0.000 1.044 137 V CA 1.528 63.917 62.300 0.148 0.000 1.036 137 V CB -0.375 31.486 31.823 0.065 0.000 0.664 137 V HN 0.486 nan 8.190 nan 0.000 0.453 138 E N 0.318 120.615 120.200 0.162 0.000 2.085 138 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 138 E C 1.972 178.696 176.600 0.207 0.000 0.994 138 E CA 1.555 58.053 56.400 0.163 0.000 0.801 138 E CB -0.280 29.501 29.700 0.135 0.000 0.743 138 E HN 0.554 nan 8.360 nan 0.000 0.453 139 D N -0.775 119.779 120.400 0.257 0.000 2.149 139 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 139 D C 1.773 178.233 176.300 0.268 0.000 0.972 139 D CA 0.736 54.901 54.000 0.276 0.000 0.835 139 D CB -0.309 40.704 40.800 0.355 0.000 0.966 139 D HN 0.201 nan 8.370 nan 0.000 0.476 140 Y N 1.772 122.171 120.300 0.164 0.000 2.114 140 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 140 Y C 2.198 178.188 175.900 0.149 0.000 1.143 140 Y CA 1.348 59.534 58.100 0.144 0.000 1.135 140 Y CB -0.562 37.960 38.460 0.103 0.000 0.980 140 Y HN -0.112 nan 8.280 nan 0.000 0.499 141 L N -0.792 120.472 121.223 0.068 0.000 2.131 141 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 141 L C 2.475 179.427 176.870 0.136 0.000 1.092 141 L CA 1.468 56.337 54.840 0.048 0.000 0.759 141 L CB -0.696 41.467 42.059 0.174 0.000 0.903 141 L HN 0.186 nan 8.230 nan 0.000 0.435 142 S N 0.124 115.899 115.700 0.126 0.000 2.356 142 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 142 S C 2.065 176.701 174.600 0.061 0.000 1.032 142 S CA 1.246 59.507 58.200 0.101 0.000 1.005 142 S CB -0.643 62.621 63.200 0.108 0.000 0.867 142 S HN 0.603 nan 8.310 nan 0.000 0.449 143 G N 1.370 110.209 108.800 0.065 0.000 2.442 143 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 143 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 143 G C 1.432 176.377 174.900 0.074 0.000 1.141 143 G CA 1.034 46.190 45.100 0.094 0.000 0.763 143 G HN 0.427 nan 8.290 nan 0.000 0.554 144 V N 0.759 120.659 119.914 -0.022 0.000 2.407 144 V HA -0.097 4.022 4.120 -0.001 0.000 0.248 144 V C 2.882 179.031 176.094 0.091 0.000 1.055 144 V CA 1.332 63.642 62.300 0.017 0.000 1.049 144 V CB -0.345 31.437 31.823 -0.069 0.000 0.662 144 V HN 0.344 nan 8.190 nan 0.000 0.455 145 L N -0.760 120.511 121.223 0.080 0.000 2.093 145 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 145 L C 2.284 179.107 176.870 -0.078 0.000 1.085 145 L CA 1.509 56.342 54.840 -0.011 0.000 0.755 145 L CB -0.393 41.629 42.059 -0.061 0.000 0.904 145 L HN 0.273 nan 8.230 nan 0.000 0.435 146 I N -0.744 119.754 120.570 -0.119 0.000 2.394 146 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 146 I C 2.431 178.309 176.117 -0.399 0.000 1.136 146 I CA 0.823 61.925 61.300 -0.331 0.000 1.425 146 I CB -0.153 37.575 38.000 -0.455 0.000 1.079 146 I HN 0.273 nan 8.210 nan 0.000 0.425 147 L N 1.050 122.231 121.223 -0.070 0.000 2.017 147 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 147 L C 2.774 179.641 176.870 -0.004 0.000 1.073 147 L CA 2.137 57.049 54.840 0.120 0.000 0.745 147 L CB -0.578 41.635 42.059 0.257 0.000 0.894 147 L HN 0.256 nan 8.230 nan 0.000 0.432 148 A N -0.565 122.264 122.820 0.014 0.000 1.908 148 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 148 A C 2.375 179.938 177.584 -0.035 0.000 1.181 148 A CA 2.193 54.238 52.037 0.014 0.000 0.627 148 A CB -0.780 18.230 19.000 0.017 0.000 0.818 148 A HN 0.571 nan 8.150 nan 0.000 0.445 149 S N -0.671 114.979 115.700 -0.084 0.000 2.368 149 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 149 S C 1.956 176.502 174.600 -0.090 0.000 1.030 149 S CA 1.593 59.745 58.200 -0.081 0.000 0.999 149 S CB -0.269 62.855 63.200 -0.128 0.000 0.844 149 S HN 0.715 nan 8.310 nan 0.000 0.459 150 E N 1.039 121.139 120.200 -0.167 0.000 2.106 150 E HA -0.065 4.285 4.350 -0.001 0.000 0.192 150 E C 1.762 178.346 176.600 -0.027 0.000 0.984 150 E CA 0.707 57.024 56.400 -0.138 0.000 0.806 150 E CB -0.280 29.254 29.700 -0.276 0.000 0.750 150 E HN 0.208 nan 8.360 nan 0.000 0.458 151 L N 0.538 121.727 121.223 -0.056 0.000 2.093 151 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 151 L C 2.437 179.335 176.870 0.047 0.000 1.085 151 L CA 1.941 56.773 54.840 -0.013 0.000 0.755 151 L CB -1.113 40.876 42.059 -0.115 0.000 0.904 151 L HN 0.284 nan 8.230 nan 0.000 0.435 152 S N -0.893 114.824 115.700 0.030 0.000 2.402 152 S HA -0.237 4.232 4.470 -0.001 0.000 0.229 152 S C 2.176 176.813 174.600 0.063 0.000 1.021 152 S CA 0.984 59.202 58.200 0.031 0.000 0.974 152 S CB -0.479 62.718 63.200 -0.006 0.000 0.800 152 S HN 0.453 nan 8.310 nan 0.000 0.484 153 R N 0.733 121.283 120.500 0.084 0.000 2.073 153 R HA 0.151 4.490 4.340 -0.001 0.000 0.229 153 R C 2.454 178.903 176.300 0.249 0.000 1.120 153 R CA 1.093 57.258 56.100 0.109 0.000 0.967 153 R CB -0.420 29.896 30.300 0.026 0.000 0.862 153 R HN 0.482 nan 8.270 nan 0.000 0.436 154 L N 0.510 121.948 121.223 0.358 0.000 2.083 154 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 154 L C 2.421 179.446 176.870 0.257 0.000 1.083 154 L CA 1.669 56.730 54.840 0.368 0.000 0.752 154 L CB -0.394 41.818 42.059 0.255 0.000 0.899 154 L HN 0.333 nan 8.230 nan 0.000 0.433 155 S N -0.847 114.957 115.700 0.173 0.000 2.359 155 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 155 S C 1.893 176.571 174.600 0.130 0.000 1.035 155 S CA 1.698 59.976 58.200 0.131 0.000 1.018 155 S CB -0.209 63.043 63.200 0.086 0.000 0.876 155 S HN 0.316 nan 8.310 nan 0.000 0.448 156 V N 2.807 122.794 119.914 0.122 0.000 2.295 156 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 156 V C 2.341 178.514 176.094 0.133 0.000 1.049 156 V CA 1.989 64.348 62.300 0.098 0.000 1.024 156 V CB -0.819 31.050 31.823 0.077 0.000 0.648 156 V HN 0.519 nan 8.190 nan 0.000 0.447 157 N N -0.217 118.605 118.700 0.202 0.000 2.309 157 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 157 N C 2.099 177.749 175.510 0.233 0.000 1.018 157 N CA 1.507 54.688 53.050 0.217 0.000 0.876 157 N CB -0.295 38.386 38.487 0.323 0.000 0.972 157 N HN 0.457 nan 8.380 nan 0.000 0.434 158 S N 0.340 116.248 115.700 0.347 0.000 2.368 158 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 158 S C 2.036 176.811 174.600 0.291 0.000 1.030 158 S CA 0.827 59.324 58.200 0.496 0.000 0.999 158 S CB -0.156 63.296 63.200 0.419 0.000 0.844 158 S HN 0.048 nan 8.310 nan 0.000 0.459 159 V N 1.365 121.380 119.914 0.168 0.000 2.358 159 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 159 V C 2.652 178.829 176.094 0.138 0.000 1.047 159 V CA 2.263 64.612 62.300 0.082 0.000 1.035 159 V CB -1.327 30.430 31.823 -0.110 0.000 0.658 159 V HN 0.548 nan 8.190 nan 0.000 0.452 160 T N 0.472 115.081 114.554 0.092 0.000 2.833 160 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 160 T C 1.816 176.539 174.700 0.039 0.000 1.054 160 T CA 1.472 63.612 62.100 0.067 0.000 1.135 160 T CB -0.333 68.567 68.868 0.053 0.000 0.869 160 T HN 0.554 nan 8.240 nan 0.000 0.466 161 A N 0.278 123.103 122.820 0.008 0.000 2.235 161 A HA 0.491 4.811 4.320 -0.001 0.000 0.208 161 A C 1.915 179.471 177.584 -0.046 0.000 1.172 161 A CA 0.869 52.837 52.037 -0.115 0.000 0.786 161 A CB -0.713 18.035 19.000 -0.421 0.000 0.804 161 A HN 0.732 nan 8.150 nan 0.000 0.479 162 G N -0.662 108.188 108.800 0.083 0.000 2.132 162 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.234 162 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.234 162 G C -0.196 174.728 174.900 0.039 0.000 0.989 162 G CA 0.282 45.404 45.100 0.037 0.000 0.676 162 G HN 0.603 nan 8.290 nan 0.000 0.522 163 D N -0.192 120.363 120.400 0.258 0.000 2.460 163 D HA 0.512 5.151 4.640 -0.001 0.000 0.232 163 D C 0.652 177.194 176.300 0.402 0.000 1.079 163 D CA -0.919 53.252 54.000 0.285 0.000 0.864 163 D CB 0.173 41.236 40.800 0.437 0.000 1.048 163 D HN 0.086 nan 8.370 nan 0.000 0.523 164 Y N 1.565 121.846 120.300 -0.030 0.000 2.461 164 Y HA 0.120 4.669 4.550 -0.001 0.000 0.277 164 Y C 2.115 177.984 175.900 -0.052 0.000 1.182 164 Y CA -0.204 57.864 58.100 -0.052 0.000 1.276 164 Y CB -0.136 38.245 38.460 -0.132 0.000 1.087 164 Y HN 0.340 nan 8.280 nan 0.000 0.519 165 S N -0.445 115.299 115.700 0.074 0.000 2.506 165 S HA 0.021 4.491 4.470 -0.001 0.000 0.230 165 S C 2.112 176.547 174.600 -0.275 0.000 1.066 165 S CA 0.166 58.300 58.200 -0.110 0.000 0.940 165 S CB 0.154 63.296 63.200 -0.097 0.000 0.818 165 S HN 0.333 nan 8.310 nan 0.000 0.518 166 R N 1.393 121.824 120.500 -0.115 0.000 2.096 166 R HA -0.065 4.275 4.340 -0.001 0.000 0.240 166 R C -0.804 175.488 176.300 -0.014 0.000 1.139 166 R CA 2.162 58.221 56.100 -0.069 0.000 0.952 166 R CB -1.572 28.688 30.300 -0.067 0.000 0.854 166 R HN 0.403 nan 8.270 nan 0.000 0.436 167 P HA -0.190 nan 4.420 nan 0.000 0.217 167 P C 1.053 178.377 177.300 0.040 0.000 1.151 167 P CA 1.403 64.527 63.100 0.040 0.000 0.849 167 P CB -0.079 31.635 31.700 0.024 0.000 0.787 168 L N -2.222 118.987 121.223 -0.023 0.000 2.056 168 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 168 L C 2.592 179.525 176.870 0.104 0.000 1.078 168 L CA 1.387 56.231 54.840 0.006 0.000 0.749 168 L CB -1.292 40.736 42.059 -0.051 0.000 0.901 168 L HN 0.132 nan 8.230 nan 0.000 0.433 169 H N 0.231 119.365 119.070 0.107 0.000 2.357 169 H HA -0.056 4.499 4.556 -0.001 0.000 0.301 169 H C 2.419 177.877 175.328 0.217 0.000 1.082 169 H CA 1.275 57.404 56.048 0.135 0.000 1.342 169 H CB -0.266 29.547 29.762 0.086 0.000 1.389 169 H HN 0.293 nan 8.280 nan 0.000 0.511 170 I N -0.132 120.630 120.570 0.320 0.000 2.208 170 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 170 I C 2.662 178.932 176.117 0.255 0.000 1.097 170 I CA 1.283 62.752 61.300 0.282 0.000 1.363 170 I CB -0.269 37.832 38.000 0.167 0.000 1.051 170 I HN 0.138 nan 8.210 nan 0.000 0.413 171 S N 0.026 115.836 115.700 0.183 0.000 2.368 171 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 171 S C 2.073 176.768 174.600 0.159 0.000 1.030 171 S CA 2.180 60.463 58.200 0.138 0.000 0.999 171 S CB -0.269 62.989 63.200 0.097 0.000 0.844 171 S HN 0.424 nan 8.310 nan 0.000 0.459 172 T N 1.354 116.027 114.554 0.197 0.000 2.708 172 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 172 T C 1.342 176.173 174.700 0.218 0.000 1.037 172 T CA 1.516 63.729 62.100 0.188 0.000 1.146 172 T CB -0.552 68.442 68.868 0.209 0.000 0.865 172 T HN 0.503 nan 8.240 nan 0.000 0.435 173 F N 1.662 121.698 119.950 0.143 0.000 2.069 173 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 173 F C 2.021 177.880 175.800 0.099 0.000 1.113 173 F CA 1.174 59.264 58.000 0.149 0.000 1.214 173 F CB -0.438 38.701 39.000 0.232 0.000 0.978 173 F HN 0.086 nan 8.300 nan 0.000 0.474 174 I N 0.242 120.920 120.570 0.179 0.000 2.361 174 I HA -0.313 3.857 4.170 -0.001 0.000 0.251 174 I C 1.991 178.108 176.117 -0.001 0.000 1.133 174 I CA 1.056 62.382 61.300 0.043 0.000 1.413 174 I CB -0.618 37.438 38.000 0.092 0.000 1.073 174 I HN 0.257 nan 8.210 nan 0.000 0.424 175 N N 0.741 119.459 118.700 0.030 0.000 2.270 175 N HA -0.135 4.605 4.740 -0.001 0.000 0.181 175 N C 1.665 177.177 175.510 0.004 0.000 1.016 175 N CA 1.042 54.108 53.050 0.027 0.000 0.870 175 N CB 0.010 38.524 38.487 0.044 0.000 0.979 175 N HN 0.474 nan 8.380 nan 0.000 0.431 176 E N 0.854 121.031 120.200 -0.038 0.000 2.072 176 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 176 E C 2.084 178.628 176.600 -0.093 0.000 0.985 176 E CA 0.582 56.941 56.400 -0.069 0.000 0.801 176 E CB -0.038 29.599 29.700 -0.104 0.000 0.750 176 E HN 0.302 nan 8.360 nan 0.000 0.452 177 L N 1.016 122.142 121.223 -0.161 0.000 2.017 177 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 177 L C 2.403 179.387 176.870 0.190 0.000 1.073 177 L CA 1.196 56.014 54.840 -0.037 0.000 0.745 177 L CB -0.468 41.563 42.059 -0.046 0.000 0.894 177 L HN 0.131 nan 8.230 nan 0.000 0.432 178 D N -0.104 120.380 120.400 0.139 0.000 2.104 178 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 178 D C 2.290 178.701 176.300 0.185 0.000 0.994 178 D CA 1.529 55.644 54.000 0.192 0.000 0.830 178 D CB 0.110 40.966 40.800 0.094 0.000 0.959 178 D HN 0.072 nan 8.370 nan 0.000 0.452 179 S N -0.738 115.019 115.700 0.095 0.000 2.370 179 S HA -0.102 4.368 4.470 -0.001 0.000 0.226 179 S C 2.015 176.645 174.600 0.051 0.000 1.033 179 S CA 1.256 59.495 58.200 0.065 0.000 1.011 179 S CB -0.710 62.509 63.200 0.030 0.000 0.852 179 S HN 0.495 nan 8.310 nan 0.000 0.457 180 G N 0.263 109.077 108.800 0.022 0.000 2.418 180 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 180 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 180 G C 1.117 175.957 174.900 -0.100 0.000 1.158 180 G CA 0.425 45.487 45.100 -0.064 0.000 0.771 180 G HN 0.476 nan 8.290 nan 0.000 0.545 181 F N 0.554 120.474 119.950 -0.049 0.000 2.269 181 F HA 0.091 4.617 4.527 -0.001 0.000 0.301 181 F C 2.649 178.351 175.800 -0.163 0.000 1.082 181 F CA 1.059 58.967 58.000 -0.153 0.000 1.360 181 F CB 0.022 38.941 39.000 -0.135 0.000 1.041 181 F HN 0.038 nan 8.300 nan 0.000 0.512 182 R N 0.284 120.868 120.500 0.141 0.000 2.235 182 R HA -0.050 4.289 4.340 -0.001 0.000 0.213 182 R C 1.631 177.950 176.300 0.032 0.000 1.059 182 R CA 0.698 56.861 56.100 0.105 0.000 0.997 182 R CB -0.200 30.171 30.300 0.118 0.000 0.884 182 R HN 0.325 nan 8.270 nan 0.000 0.462 183 L N 0.580 121.799 121.223 -0.007 0.000 2.492 183 L HA 0.126 4.465 4.340 -0.001 0.000 0.223 183 L C 0.325 177.167 176.870 -0.046 0.000 1.132 183 L CA 0.043 54.866 54.840 -0.027 0.000 0.850 183 L CB 0.032 42.065 42.059 -0.043 0.000 0.966 183 L HN 0.104 nan 8.230 nan 0.000 0.454 184 L N -0.494 120.688 121.223 -0.068 0.000 2.360 184 L HA 0.243 4.582 4.340 -0.001 0.000 0.271 184 L C 0.180 177.015 176.870 -0.057 0.000 1.057 184 L CA -0.142 54.651 54.840 -0.079 0.000 0.803 184 L CB 1.089 43.074 42.059 -0.124 0.000 1.207 184 L HN 0.025 nan 8.230 nan 0.000 0.445 185 N N 2.141 120.814 118.700 -0.044 0.000 2.898 185 N HA 0.328 5.067 4.740 -0.001 0.000 0.245 185 N C -0.938 174.557 175.510 -0.024 0.000 1.185 185 N CA -0.498 52.536 53.050 -0.026 0.000 0.879 185 N CB 0.504 38.980 38.487 -0.018 0.000 1.157 185 N HN 0.499 nan 8.380 nan 0.000 0.503 186 L N 2.828 124.034 121.223 -0.029 0.000 2.462 186 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 186 L C 1.336 178.210 176.870 0.007 0.000 1.166 186 L CA -0.061 54.772 54.840 -0.011 0.000 0.880 186 L CB 0.651 42.700 42.059 -0.015 0.000 1.142 186 L HN 0.399 nan 8.230 nan 0.000 0.473 187 K N 1.236 121.640 120.400 0.006 0.000 2.262 187 K HA 0.064 4.383 4.320 -0.001 0.000 0.200 187 K C 0.684 177.292 176.600 0.014 0.000 1.058 187 K CA 0.165 56.455 56.287 0.006 0.000 0.974 187 K CB -0.125 32.371 32.500 -0.007 0.000 0.910 187 K HN 0.528 nan 8.250 nan 0.000 0.484 188 N N 3.717 122.429 118.700 0.020 0.000 2.411 188 N HA -0.102 4.637 4.740 -0.001 0.000 0.261 188 N C 0.506 176.038 175.510 0.037 0.000 1.248 188 N CA 0.439 53.507 53.050 0.029 0.000 0.885 188 N CB 0.868 39.382 38.487 0.045 0.000 1.062 188 N HN 0.166 nan 8.380 nan 0.000 0.471 189 D N 2.298 122.715 120.400 0.029 0.000 2.183 189 D HA -0.110 4.529 4.640 -0.001 0.000 0.203 189 D C 0.986 177.306 176.300 0.034 0.000 0.969 189 D CA 0.964 54.981 54.000 0.028 0.000 0.842 189 D CB -0.164 40.646 40.800 0.016 0.000 0.957 189 D HN 0.392 nan 8.370 nan 0.000 0.484 190 S N 0.475 116.198 115.700 0.038 0.000 2.355 190 S HA -0.074 4.396 4.470 -0.001 0.000 0.222 190 S C 1.886 176.518 174.600 0.054 0.000 1.031 190 S CA 0.591 58.816 58.200 0.042 0.000 0.993 190 S CB -0.371 62.859 63.200 0.051 0.000 0.859 190 S HN 0.205 nan 8.310 nan 0.000 0.453 191 L N 2.140 123.406 121.223 0.071 0.000 2.046 191 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 191 L C 2.291 179.223 176.870 0.103 0.000 1.077 191 L CA 1.722 56.616 54.840 0.091 0.000 0.747 191 L CB -0.567 41.556 42.059 0.106 0.000 0.896 191 L HN 0.122 nan 8.230 nan 0.000 0.432 192 R N -0.797 119.761 120.500 0.096 0.000 2.120 192 R HA -0.213 4.126 4.340 -0.001 0.000 0.234 192 R C 2.281 178.651 176.300 0.117 0.000 1.123 192 R CA 1.427 57.609 56.100 0.136 0.000 0.975 192 R CB -0.051 30.307 30.300 0.097 0.000 0.866 192 R HN 0.226 nan 8.270 nan 0.000 0.446 193 K N 0.620 121.055 120.400 0.058 0.000 2.001 193 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 193 K C 2.047 178.642 176.600 -0.008 0.000 1.048 193 K CA 1.537 57.834 56.287 0.015 0.000 0.932 193 K CB -0.218 32.286 32.500 0.006 0.000 0.715 193 K HN 0.004 nan 8.250 nan 0.000 0.437 194 R N -0.933 119.571 120.500 0.005 0.000 2.096 194 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 194 R C 2.165 178.428 176.300 -0.063 0.000 1.127 194 R CA 1.601 57.684 56.100 -0.028 0.000 0.968 194 R CB -0.480 29.815 30.300 -0.007 0.000 0.861 194 R HN 0.357 nan 8.270 nan 0.000 0.440 195 Y N 1.703 121.896 120.300 -0.177 0.000 2.315 195 Y HA -0.197 4.352 4.550 -0.001 0.000 0.288 195 Y C 1.401 177.169 175.900 -0.220 0.000 1.154 195 Y CA 1.564 59.482 58.100 -0.303 0.000 1.229 195 Y CB -0.205 38.095 38.460 -0.267 0.000 0.980 195 Y HN 0.107 nan 8.280 nan 0.000 0.540 196 D N -0.432 119.763 120.400 -0.342 0.000 2.310 196 D HA -0.063 4.576 4.640 -0.001 0.000 0.212 196 D C 2.074 178.202 176.300 -0.287 0.000 0.965 196 D CA 1.189 54.962 54.000 -0.378 0.000 0.879 196 D CB -0.327 40.359 40.800 -0.190 0.000 0.921 196 D HN 0.545 nan 8.370 nan 0.000 0.510 197 G N 0.479 109.143 108.800 -0.227 0.000 2.813 197 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.209 197 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.209 197 G C 1.532 176.361 174.900 -0.118 0.000 1.150 197 G CA -0.129 44.882 45.100 -0.149 0.000 0.785 197 G HN 0.171 nan 8.290 nan 0.000 0.535 198 L N 1.714 122.799 121.223 -0.229 0.000 2.046 198 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 198 L C 2.940 179.737 176.870 -0.123 0.000 1.077 198 L CA 2.274 57.001 54.840 -0.188 0.000 0.747 198 L CB -0.420 41.467 42.059 -0.287 0.000 0.896 198 L HN 0.390 nan 8.230 nan 0.000 0.432 199 K N -1.779 118.524 120.400 -0.162 0.000 2.152 199 K HA -0.295 4.024 4.320 -0.001 0.000 0.206 199 K C 2.244 178.818 176.600 -0.043 0.000 1.048 199 K CA 2.099 58.325 56.287 -0.101 0.000 0.933 199 K CB -1.218 31.212 32.500 -0.117 0.000 0.721 199 K HN 0.436 nan 8.250 nan 0.000 0.447 200 Y N 2.755 122.983 120.300 -0.121 0.000 2.224 200 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 200 Y C 1.647 177.504 175.900 -0.073 0.000 1.146 200 Y CA 1.764 59.810 58.100 -0.091 0.000 1.182 200 Y CB -0.063 38.341 38.460 -0.093 0.000 0.983 200 Y HN 0.100 nan 8.280 nan 0.000 0.524 201 D N -0.562 119.821 120.400 -0.028 0.000 2.144 201 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 201 D C 2.395 178.626 176.300 -0.115 0.000 0.978 201 D CA 1.428 55.377 54.000 -0.085 0.000 0.833 201 D CB -0.244 40.554 40.800 -0.004 0.000 0.961 201 D HN 0.330 nan 8.370 nan 0.000 0.470 202 V N 1.338 121.201 119.914 -0.086 0.000 2.295 202 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 202 V C 2.341 178.378 176.094 -0.094 0.000 1.049 202 V CA 1.682 63.944 62.300 -0.063 0.000 1.024 202 V CB -0.310 31.486 31.823 -0.045 0.000 0.648 202 V HN 0.148 nan 8.190 nan 0.000 0.447 203 K N -0.071 120.242 120.400 -0.146 0.000 2.057 203 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 203 K C 2.258 178.736 176.600 -0.203 0.000 1.050 203 K CA 1.469 57.657 56.287 -0.165 0.000 0.935 203 K CB -0.228 32.162 32.500 -0.182 0.000 0.715 203 K HN 0.345 nan 8.250 nan 0.000 0.439 204 K N 1.036 121.247 120.400 -0.315 0.000 2.009 204 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 204 K C 1.930 178.452 176.600 -0.130 0.000 1.049 204 K CA 1.624 57.741 56.287 -0.284 0.000 0.929 204 K CB -0.049 32.222 32.500 -0.381 0.000 0.714 204 K HN -0.066 nan 8.250 nan 0.000 0.440 205 V N 1.592 121.453 119.914 -0.088 0.000 2.427 205 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 205 V C 1.972 178.066 176.094 0.000 0.000 1.051 205 V CA 1.875 64.164 62.300 -0.019 0.000 1.048 205 V CB -0.480 31.351 31.823 0.013 0.000 0.666 205 V HN 0.387 nan 8.190 nan 0.000 0.456 206 E N -0.215 119.976 120.200 -0.016 0.000 2.204 206 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 206 E C 2.229 178.846 176.600 0.027 0.000 0.990 206 E CA 1.095 57.501 56.400 0.009 0.000 0.821 206 E CB -0.046 29.647 29.700 -0.012 0.000 0.750 206 E HN 0.662 nan 8.360 nan 0.000 0.477 207 E N 0.227 120.418 120.200 -0.015 0.000 2.152 207 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 207 E C 1.978 178.639 176.600 0.102 0.000 0.983 207 E CA 0.506 56.909 56.400 0.004 0.000 0.818 207 E CB 0.343 29.999 29.700 -0.073 0.000 0.758 207 E HN 0.049 nan 8.360 nan 0.000 0.467 208 V N 0.275 120.221 119.914 0.053 0.000 2.358 208 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 208 V C 2.310 178.440 176.094 0.061 0.000 1.047 208 V CA 1.140 63.469 62.300 0.049 0.000 1.035 208 V CB -0.198 31.639 31.823 0.022 0.000 0.658 208 V HN 0.173 nan 8.190 nan 0.000 0.452 209 V N -0.443 119.514 119.914 0.072 0.000 2.332 209 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 209 V C 2.234 178.381 176.094 0.090 0.000 1.055 209 V CA 2.598 64.940 62.300 0.070 0.000 1.038 209 V CB -0.840 31.027 31.823 0.073 0.000 0.651 209 V HN 0.705 nan 8.190 nan 0.000 0.450 210 Y N 1.598 121.894 120.300 -0.007 0.000 2.097 210 Y HA -0.286 4.264 4.550 -0.001 0.000 0.282 210 Y C 2.417 178.309 175.900 -0.013 0.000 1.152 210 Y CA 2.239 60.333 58.100 -0.010 0.000 1.136 210 Y CB -0.470 37.980 38.460 -0.016 0.000 0.975 210 Y HN 0.310 nan 8.280 nan 0.000 0.498 211 D N 0.305 120.741 120.400 0.059 0.000 2.123 211 D HA -0.178 4.462 4.640 -0.001 0.000 0.196 211 D C 2.148 178.390 176.300 -0.097 0.000 0.992 211 D CA 1.352 55.315 54.000 -0.062 0.000 0.833 211 D CB -0.335 40.505 40.800 0.068 0.000 0.954 211 D HN 0.324 nan 8.370 nan 0.000 0.455 212 L N 0.685 121.894 121.223 -0.024 0.000 2.027 212 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 212 L C 2.531 179.400 176.870 -0.002 0.000 1.074 212 L CA 1.237 56.119 54.840 0.071 0.000 0.745 212 L CB -1.237 40.854 42.059 0.053 0.000 0.898 212 L HN -0.053 nan 8.230 nan 0.000 0.433 213 S N -0.653 115.006 115.700 -0.068 0.000 2.356 213 S HA -0.165 4.304 4.470 -0.001 0.000 0.223 213 S C 2.025 176.504 174.600 -0.202 0.000 1.032 213 S CA 1.139 59.279 58.200 -0.100 0.000 1.005 213 S CB -0.352 62.804 63.200 -0.074 0.000 0.867 213 S HN 0.397 nan 8.310 nan 0.000 0.449 214 I N 0.715 121.090 120.570 -0.326 0.000 3.241 214 I HA 0.017 4.186 4.170 -0.001 0.000 0.280 214 I C 1.286 177.219 176.117 -0.307 0.000 1.320 214 I CA 0.756 61.847 61.300 -0.348 0.000 1.413 214 I CB -0.099 37.577 38.000 -0.541 0.000 1.060 214 I HN 0.244 nan 8.210 nan 0.000 0.500 215 R N 0.098 120.374 120.500 -0.374 0.000 2.565 215 R HA 0.255 4.594 4.340 -0.001 0.000 0.347 215 R C 0.829 176.674 176.300 -0.760 0.000 1.010 215 R CA 0.512 56.279 56.100 -0.555 0.000 1.126 215 R CB 0.813 30.705 30.300 -0.680 0.000 1.331 215 R HN 0.321 nan 8.270 nan 0.000 0.552 216 G N 1.763 110.299 108.800 -0.440 0.000 2.298 216 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.287 216 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.287 216 G C -0.133 174.680 174.900 -0.145 0.000 1.075 216 G CA 0.107 45.046 45.100 -0.267 0.000 0.960 216 G HN 0.285 nan 8.290 nan 0.000 0.502 217 F N 0.000 119.978 119.950 0.047 0.000 2.286 217 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 217 F CA 0.000 58.074 58.000 0.123 0.000 1.383 217 F CB 0.000 39.126 39.000 0.210 0.000 1.145 217 F HN 0.000 nan 8.300 nan 0.000 0.574