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 2pr2_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLLDGKRILV SGIITDSSIA FHIARVAQEQ GAQLVLTGFD RLRLIQRITD DATA SEQUENCE RLPAKAPLLE LDVQNEEHLA SLAGRVTEAI GAGNKLDGVV HSIGFMPQTG DATA SEQUENCE MGINPFFDAP YADVSKGIHI SAYSYASMAK ALLPIMNPGG SIVGMDFDPS DATA SEQUENCE RAMPAYNWMT VAKSALESVN RFVAREAGKY GVRSNLVAAG PIRTLAMSAI DATA SEQUENCE VGGALGEEAG AQIQLLEEGW DQRAPIGWNM KDATPVAKTV CALLSDWLPA DATA SEQUENCE TTGDIIYADG GAHTQLL 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 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.939 174.900 0.065 0.000 0.946 3 G CA 0.000 45.123 45.100 0.039 0.000 0.502 4 L N 1.141 122.403 121.223 0.064 0.000 2.127 4 L HA 0.140 4.481 4.340 0.002 0.000 0.211 4 L C 1.509 178.453 176.870 0.124 0.000 1.089 4 L CA 1.806 56.711 54.840 0.108 0.000 0.757 4 L CB 0.082 42.189 42.059 0.081 0.000 0.899 4 L HN 0.423 nan 8.230 nan 0.000 0.434 5 L N -0.791 120.479 121.223 0.078 0.000 3.168 5 L HA 0.292 4.633 4.340 0.002 0.000 0.277 5 L C -0.231 176.664 176.870 0.043 0.000 1.245 5 L CA -0.380 54.497 54.840 0.061 0.000 1.035 5 L CB -0.597 41.490 42.059 0.046 0.000 1.399 5 L HN 0.058 nan 8.230 nan 0.000 0.580 6 D N 0.843 121.272 120.400 0.047 0.000 2.662 6 D HA 0.288 4.929 4.640 0.002 0.000 0.233 6 D C 1.511 177.826 176.300 0.025 0.000 1.129 6 D CA 1.732 55.752 54.000 0.034 0.000 0.851 6 D CB 0.458 41.282 40.800 0.040 0.000 1.152 6 D HN 0.447 nan 8.370 nan 0.000 0.507 7 G N 2.869 111.679 108.800 0.017 0.000 2.212 7 G HA2 -0.349 3.612 3.960 0.002 0.000 0.267 7 G HA3 -0.349 3.612 3.960 0.002 0.000 0.267 7 G C 0.142 175.047 174.900 0.009 0.000 1.002 7 G CA 0.310 45.416 45.100 0.011 0.000 0.729 7 G HN 0.517 nan 8.290 nan 0.000 0.517 8 K N 0.094 120.501 120.400 0.012 0.000 2.174 8 K HA 0.420 4.741 4.320 0.002 0.000 0.275 8 K C 0.511 177.113 176.600 0.003 0.000 1.015 8 K CA -0.502 55.790 56.287 0.009 0.000 0.933 8 K CB 1.100 33.609 32.500 0.015 0.000 1.025 8 K HN 0.246 nan 8.250 nan 0.000 0.463 9 R N 2.811 123.311 120.500 -0.001 0.000 2.255 9 R HA 0.433 4.774 4.340 0.002 0.000 0.326 9 R C -0.259 176.037 176.300 -0.006 0.000 0.986 9 R CA -0.325 55.772 56.100 -0.005 0.000 0.847 9 R CB 0.585 30.881 30.300 -0.007 0.000 1.111 9 R HN 0.479 nan 8.270 nan 0.000 0.452 10 I N 4.048 124.613 120.570 -0.007 0.000 2.499 10 I HA 0.212 4.383 4.170 0.002 0.000 0.288 10 I C -0.813 175.298 176.117 -0.010 0.000 1.048 10 I CA -1.148 60.148 61.300 -0.005 0.000 1.062 10 I CB 2.049 40.050 38.000 0.001 0.000 1.238 10 I HN 0.275 nan 8.210 nan 0.000 0.426 11 L N 8.375 129.592 121.223 -0.010 0.000 2.276 11 L HA 0.594 4.935 4.340 0.002 0.000 0.286 11 L C -0.852 176.017 176.870 -0.002 0.000 1.061 11 L CA -0.246 54.587 54.840 -0.011 0.000 0.807 11 L CB 1.417 43.467 42.059 -0.016 0.000 1.177 11 L HN 0.314 nan 8.230 nan 0.000 0.429 12 V N 4.989 124.900 119.914 -0.005 0.000 2.487 12 V HA 0.554 4.675 4.120 0.002 0.000 0.298 12 V C 0.210 176.305 176.094 0.001 0.000 1.028 12 V CA -0.468 61.834 62.300 0.003 0.000 0.860 12 V CB 1.817 33.635 31.823 -0.008 0.000 0.991 12 V HN 0.976 nan 8.190 nan 0.000 0.427 13 S N 2.527 118.228 115.700 0.001 0.000 2.718 13 S HA 0.850 5.321 4.470 0.002 0.000 0.300 13 S C 0.871 175.469 174.600 -0.003 0.000 1.117 13 S CA 0.075 58.267 58.200 -0.014 0.000 1.002 13 S CB 1.731 64.894 63.200 -0.061 0.000 1.092 13 S HN 2.224 nan 8.310 nan 0.000 0.542 14 G N -0.057 108.747 108.800 0.007 0.000 2.157 14 G HA2 -0.204 3.757 3.960 0.002 0.000 0.248 14 G HA3 -0.204 3.757 3.960 0.002 0.000 0.248 14 G C -0.060 174.887 174.900 0.077 0.000 0.979 14 G CA -0.005 45.113 45.100 0.030 0.000 0.650 14 G HN 0.807 nan 8.290 nan 0.000 0.529 15 I N 0.157 120.778 120.570 0.085 0.000 2.556 15 I HA 0.383 4.554 4.170 0.002 0.000 0.284 15 I C 1.372 177.554 176.117 0.109 0.000 1.114 15 I CA 0.117 61.488 61.300 0.118 0.000 1.418 15 I CB 1.097 39.178 38.000 0.135 0.000 1.394 15 I HN 0.131 nan 8.210 nan 0.000 0.552 16 I N 3.832 124.463 120.570 0.102 0.000 5.010 16 I HA 0.063 4.234 4.170 0.002 0.000 0.329 16 I C 0.488 176.628 176.117 0.038 0.000 1.229 16 I CA 0.642 61.988 61.300 0.076 0.000 1.399 16 I CB 0.821 38.877 38.000 0.094 0.000 1.459 16 I HN 0.727 nan 8.210 nan 0.000 0.500 17 T N -2.597 111.967 114.554 0.017 0.000 2.778 17 T HA 0.327 4.678 4.350 0.002 0.000 0.293 17 T C 0.139 174.704 174.700 -0.224 0.000 1.144 17 T CA 0.173 62.230 62.100 -0.071 0.000 1.010 17 T CB 1.085 69.917 68.868 -0.059 0.000 1.325 17 T HN 0.165 nan 8.240 nan 0.000 0.515 18 D N 0.232 120.370 120.400 -0.436 0.000 2.378 18 D HA 0.013 4.654 4.640 0.002 0.000 0.227 18 D C 1.495 177.461 176.300 -0.556 0.000 1.012 18 D CA 0.778 54.195 54.000 -0.973 0.000 0.905 18 D CB -0.121 40.206 40.800 -0.788 0.000 0.895 18 D HN 0.511 nan 8.370 nan 0.000 0.532 19 S N -1.563 114.029 115.700 -0.180 0.000 2.593 19 S HA 0.228 4.699 4.470 0.002 0.000 0.236 19 S C 0.483 175.167 174.600 0.141 0.000 0.991 19 S CA -0.805 57.432 58.200 0.062 0.000 0.963 19 S CB 0.015 63.238 63.200 0.038 0.000 0.865 19 S HN 0.016 nan 8.310 nan 0.000 0.488 20 S N 1.717 117.484 115.700 0.111 0.000 2.562 20 S HA 0.331 4.803 4.470 0.002 0.000 0.281 20 S C 1.398 176.158 174.600 0.266 0.000 1.333 20 S CA -0.470 57.831 58.200 0.167 0.000 1.052 20 S CB 0.286 63.578 63.200 0.153 0.000 0.884 20 S HN 0.428 nan 8.310 nan 0.000 0.506 21 I N 2.281 122.982 120.570 0.218 0.000 2.208 21 I HA -0.266 3.905 4.170 0.002 0.000 0.245 21 I C 2.484 178.728 176.117 0.212 0.000 1.097 21 I CA 1.501 62.936 61.300 0.224 0.000 1.363 21 I CB -0.473 37.622 38.000 0.160 0.000 1.051 21 I HN 0.774 nan 8.210 nan 0.000 0.413 22 A N 0.376 123.295 122.820 0.165 0.000 1.972 22 A HA -0.243 4.078 4.320 0.002 0.000 0.219 22 A C 2.216 179.860 177.584 0.101 0.000 1.169 22 A CA 1.247 53.355 52.037 0.118 0.000 0.635 22 A CB -0.918 18.136 19.000 0.090 0.000 0.810 22 A HN 0.461 nan 8.150 nan 0.000 0.446 23 F N 0.318 120.260 119.950 -0.013 0.000 2.126 23 F HA -0.223 4.305 4.527 0.002 0.000 0.299 23 F C 2.488 178.183 175.800 -0.175 0.000 1.096 23 F CA 2.219 60.148 58.000 -0.119 0.000 1.255 23 F CB -0.208 38.670 39.000 -0.203 0.000 0.997 23 F HN 0.383 nan 8.300 nan 0.000 0.479 24 H N -0.154 119.047 119.070 0.218 0.000 2.395 24 H HA -0.029 4.528 4.556 0.002 0.000 0.299 24 H C 2.505 177.842 175.328 0.015 0.000 1.070 24 H CA 1.795 57.916 56.048 0.121 0.000 1.356 24 H CB -0.416 29.432 29.762 0.143 0.000 1.401 24 H HN 0.329 nan 8.280 nan 0.000 0.524 25 I N 0.944 121.588 120.570 0.123 0.000 2.127 25 I HA -0.287 3.884 4.170 0.002 0.000 0.241 25 I C 2.867 178.974 176.117 -0.017 0.000 1.075 25 I CA 1.221 62.556 61.300 0.058 0.000 1.334 25 I CB -0.344 37.694 38.000 0.064 0.000 1.040 25 I HN 0.152 nan 8.210 nan 0.000 0.405 26 A N 0.653 123.421 122.820 -0.088 0.000 1.908 26 A HA -0.264 4.058 4.320 0.002 0.000 0.218 26 A C 2.446 179.908 177.584 -0.204 0.000 1.181 26 A CA 1.980 53.922 52.037 -0.158 0.000 0.627 26 A CB -0.710 18.152 19.000 -0.230 0.000 0.818 26 A HN 0.404 nan 8.150 nan 0.000 0.445 27 R N -0.408 119.917 120.500 -0.292 0.000 2.070 27 R HA -0.111 4.230 4.340 0.002 0.000 0.233 27 R C 1.912 178.162 176.300 -0.084 0.000 1.137 27 R CA 2.022 57.983 56.100 -0.231 0.000 0.945 27 R CB -0.540 29.621 30.300 -0.231 0.000 0.845 27 R HN 0.262 nan 8.270 nan 0.000 0.430 28 V N 1.221 121.120 119.914 -0.026 0.000 2.407 28 V HA -0.204 3.917 4.120 0.002 0.000 0.248 28 V C 2.486 178.579 176.094 -0.002 0.000 1.055 28 V CA 1.836 64.140 62.300 0.008 0.000 1.049 28 V CB -0.576 31.270 31.823 0.038 0.000 0.662 28 V HN 0.590 nan 8.190 nan 0.000 0.455 29 A N -0.956 121.856 122.820 -0.013 0.000 1.898 29 A HA -0.250 4.071 4.320 0.002 0.000 0.216 29 A C 2.177 179.752 177.584 -0.016 0.000 1.181 29 A CA 1.717 53.750 52.037 -0.007 0.000 0.620 29 A CB -0.394 18.600 19.000 -0.010 0.000 0.819 29 A HN 0.601 nan 8.150 nan 0.000 0.442 30 Q N -0.582 119.194 119.800 -0.040 0.000 2.046 30 Q HA -0.192 4.149 4.340 0.002 0.000 0.200 30 Q C 1.921 177.908 176.000 -0.022 0.000 0.975 30 Q CA 1.520 57.301 55.803 -0.037 0.000 0.836 30 Q CB -0.220 28.481 28.738 -0.062 0.000 0.896 30 Q HN 0.750 nan 8.270 nan 0.000 0.428 31 E N 0.268 120.456 120.200 -0.021 0.000 2.233 31 E HA -0.205 4.146 4.350 0.002 0.000 0.199 31 E C 1.369 177.970 176.600 0.002 0.000 1.004 31 E CA 0.810 57.206 56.400 -0.007 0.000 0.819 31 E CB 0.153 29.853 29.700 -0.000 0.000 0.738 31 E HN 0.200 nan 8.360 nan 0.000 0.478 32 Q N -1.081 118.722 119.800 0.005 0.000 2.220 32 Q HA 0.139 4.481 4.340 0.002 0.000 0.205 32 Q C 0.819 176.830 176.000 0.018 0.000 0.865 32 Q CA 0.565 56.377 55.803 0.016 0.000 0.960 32 Q CB 1.305 30.058 28.738 0.025 0.000 1.097 32 Q HN 0.387 nan 8.270 nan 0.000 0.493 33 G N 0.120 108.926 108.800 0.009 0.000 2.175 33 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 33 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 33 G C 0.364 175.268 174.900 0.007 0.000 0.982 33 G CA 0.052 45.158 45.100 0.010 0.000 0.641 33 G HN 0.560 nan 8.290 nan 0.000 0.527 34 A N -0.090 122.732 122.820 0.004 0.000 2.407 34 A HA 0.630 4.951 4.320 0.002 0.000 0.248 34 A C 0.543 178.121 177.584 -0.009 0.000 1.082 34 A CA 0.657 52.694 52.037 0.000 0.000 0.785 34 A CB 0.521 19.521 19.000 0.000 0.000 1.020 34 A HN 0.652 nan 8.150 nan 0.000 0.489 35 Q N 2.028 121.824 119.800 -0.008 0.000 2.340 35 Q HA 0.548 4.889 4.340 0.002 0.000 0.259 35 Q C -1.428 174.562 176.000 -0.016 0.000 0.964 35 Q CA -0.273 55.523 55.803 -0.013 0.000 0.900 35 Q CB 0.578 29.311 28.738 -0.009 0.000 1.228 35 Q HN 0.731 nan 8.270 nan 0.000 0.449 36 L N 3.337 124.546 121.223 -0.024 0.000 2.334 36 L HA 0.615 4.956 4.340 0.002 0.000 0.275 36 L C -0.507 176.348 176.870 -0.025 0.000 1.036 36 L CA -1.063 53.761 54.840 -0.027 0.000 0.807 36 L CB 1.880 43.914 42.059 -0.041 0.000 1.231 36 L HN 0.366 nan 8.230 nan 0.000 0.438 37 V N 3.632 123.533 119.914 -0.022 0.000 2.555 37 V HA 0.490 4.611 4.120 0.002 0.000 0.302 37 V C -0.134 175.948 176.094 -0.021 0.000 1.038 37 V CA -0.461 61.826 62.300 -0.021 0.000 0.887 37 V CB 2.166 33.977 31.823 -0.019 0.000 0.991 37 V HN 0.484 nan 8.190 nan 0.000 0.434 38 L N 4.116 125.327 121.223 -0.019 0.000 2.346 38 L HA 0.773 5.114 4.340 0.002 0.000 0.274 38 L C 0.134 177.000 176.870 -0.008 0.000 1.007 38 L CA -0.468 54.364 54.840 -0.014 0.000 0.818 38 L CB 2.281 44.332 42.059 -0.014 0.000 1.284 38 L HN 0.749 nan 8.230 nan 0.000 0.424 39 T N -0.940 113.614 114.554 -0.000 0.000 2.856 39 T HA 0.826 5.177 4.350 0.002 0.000 0.283 39 T C -0.201 174.518 174.700 0.031 0.000 1.008 39 T CA -0.631 61.474 62.100 0.007 0.000 0.997 39 T CB 1.958 70.828 68.868 0.003 0.000 0.992 39 T HN 0.759 nan 8.240 nan 0.000 0.454 40 G N 1.318 110.146 108.800 0.047 0.000 2.574 40 G HA2 0.637 4.598 3.960 0.002 0.000 0.299 40 G HA3 0.637 4.598 3.960 0.002 0.000 0.299 40 G C -1.962 173.028 174.900 0.151 0.000 1.298 40 G CA -0.894 44.255 45.100 0.082 0.000 0.952 40 G HN 0.767 nan 8.290 nan 0.000 0.477 41 F N 1.697 121.644 119.950 -0.004 0.000 2.449 41 F HA 0.528 5.056 4.527 0.001 0.000 0.342 41 F C 0.593 176.391 175.800 -0.004 0.000 1.127 41 F CA -0.475 57.524 58.000 -0.003 0.000 0.975 41 F CB 1.743 40.729 39.000 -0.023 0.000 1.146 41 F HN 0.796 nan 8.300 nan 0.000 0.444 42 D N 3.337 123.420 120.400 -0.528 0.000 4.295 42 D HA -0.293 4.348 4.640 0.002 0.000 0.191 42 D C 0.052 176.157 176.300 -0.324 0.000 1.005 42 D CA 1.732 55.324 54.000 -0.680 0.000 2.235 42 D CB -0.775 39.164 40.800 -1.434 0.000 1.149 42 D HN 0.641 nan 8.370 nan 0.000 0.414 43 R N 0.782 121.120 120.500 -0.269 0.000 3.268 43 R HA 0.279 4.620 4.340 0.002 0.000 0.217 43 R C 0.938 177.189 176.300 -0.082 0.000 1.568 43 R CA -0.225 55.792 56.100 -0.139 0.000 1.322 43 R CB -0.104 30.134 30.300 -0.103 0.000 1.280 43 R HN 0.290 nan 8.270 nan 0.000 0.667 44 L N 0.813 121.993 121.223 -0.073 0.000 2.109 44 L HA -0.051 4.290 4.340 0.002 0.000 0.207 44 L C 1.923 178.777 176.870 -0.027 0.000 1.086 44 L CA 1.634 56.449 54.840 -0.041 0.000 0.760 44 L CB -0.495 41.540 42.059 -0.039 0.000 0.910 44 L HN 0.486 nan 8.230 nan 0.000 0.437 45 R N -0.590 119.892 120.500 -0.030 0.000 2.092 45 R HA -0.166 4.175 4.340 0.002 0.000 0.231 45 R C 2.145 178.436 176.300 -0.015 0.000 1.119 45 R CA 0.911 56.999 56.100 -0.020 0.000 0.970 45 R CB -0.424 29.863 30.300 -0.022 0.000 0.864 45 R HN 0.178 nan 8.270 nan 0.000 0.440 46 L N 1.307 122.518 121.223 -0.019 0.000 1.970 46 L HA -0.167 4.174 4.340 0.002 0.000 0.212 46 L C 2.012 178.883 176.870 0.001 0.000 1.071 46 L CA 1.753 56.585 54.840 -0.013 0.000 0.751 46 L CB -0.388 41.659 42.059 -0.020 0.000 0.889 46 L HN 0.073 nan 8.230 nan 0.000 0.432 47 I N -0.702 119.871 120.570 0.005 0.000 2.208 47 I HA -0.313 3.858 4.170 0.002 0.000 0.245 47 I C 2.600 178.736 176.117 0.033 0.000 1.097 47 I CA 1.147 62.464 61.300 0.027 0.000 1.363 47 I CB -0.530 37.487 38.000 0.029 0.000 1.051 47 I HN 0.429 nan 8.210 nan 0.000 0.413 48 Q N 0.927 120.737 119.800 0.016 0.000 2.029 48 Q HA -0.265 4.076 4.340 0.002 0.000 0.209 48 Q C 2.303 178.317 176.000 0.023 0.000 0.999 48 Q CA 1.781 57.593 55.803 0.015 0.000 0.857 48 Q CB -0.512 28.228 28.738 0.002 0.000 0.926 48 Q HN 0.345 nan 8.270 nan 0.000 0.415 49 R N -0.214 120.296 120.500 0.016 0.000 2.091 49 R HA -0.144 4.197 4.340 0.002 0.000 0.238 49 R C 2.375 178.694 176.300 0.033 0.000 1.136 49 R CA 1.505 57.615 56.100 0.017 0.000 0.959 49 R CB -0.424 29.878 30.300 0.004 0.000 0.856 49 R HN 0.294 nan 8.270 nan 0.000 0.437 50 I N 0.407 121.001 120.570 0.040 0.000 2.202 50 I HA -0.249 3.922 4.170 0.002 0.000 0.242 50 I C 2.445 178.677 176.117 0.191 0.000 1.091 50 I CA 1.926 63.266 61.300 0.065 0.000 1.368 50 I CB -0.427 37.592 38.000 0.031 0.000 1.058 50 I HN 0.312 nan 8.210 nan 0.000 0.410 51 T N -2.808 111.842 114.554 0.161 0.000 2.962 51 T HA -0.136 4.215 4.350 0.002 0.000 0.270 51 T C 1.556 176.308 174.700 0.087 0.000 1.088 51 T CA 0.990 63.175 62.100 0.143 0.000 1.127 51 T CB -0.458 68.448 68.868 0.063 0.000 0.883 51 T HN 0.195 nan 8.240 nan 0.000 0.493 52 D N 1.594 122.038 120.400 0.073 0.000 2.265 52 D HA -0.072 4.569 4.640 0.002 0.000 0.208 52 D C 2.007 178.345 176.300 0.063 0.000 0.977 52 D CA 0.672 54.701 54.000 0.048 0.000 0.871 52 D CB -0.090 40.731 40.800 0.034 0.000 0.925 52 D HN 0.423 nan 8.370 nan 0.000 0.485 53 R N -0.032 120.541 120.500 0.122 0.000 2.310 53 R HA 0.072 4.413 4.340 0.002 0.000 0.202 53 R C 0.555 176.939 176.300 0.141 0.000 0.933 53 R CA -0.308 55.880 56.100 0.146 0.000 1.054 53 R CB -0.118 30.292 30.300 0.183 0.000 0.985 53 R HN 0.125 nan 8.270 nan 0.000 0.489 54 L N 3.194 124.440 121.223 0.038 0.000 2.467 54 L HA 0.076 4.417 4.340 0.002 0.000 0.270 54 L C -0.890 175.949 176.870 -0.051 0.000 1.205 54 L CA -1.567 53.203 54.840 -0.116 0.000 0.828 54 L CB 0.172 42.101 42.059 -0.216 0.000 1.101 54 L HN -0.059 nan 8.230 nan 0.000 0.479 55 P HA -0.052 nan 4.420 nan 0.000 0.223 55 P C -0.153 177.131 177.300 -0.026 0.000 1.144 55 P CA 0.906 63.989 63.100 -0.027 0.000 0.783 55 P CB 0.427 32.111 31.700 -0.028 0.000 0.771 56 A N -1.257 121.539 122.820 -0.040 0.000 2.532 56 A HA 0.566 4.888 4.320 0.002 0.000 0.290 56 A C -0.690 176.874 177.584 -0.033 0.000 1.143 56 A CA -0.810 51.209 52.037 -0.030 0.000 0.728 56 A CB 1.364 20.347 19.000 -0.029 0.000 1.317 56 A HN -0.160 nan 8.150 nan 0.000 0.414 57 K N -0.123 120.264 120.400 -0.023 0.000 2.185 57 K HA 0.656 4.977 4.320 0.002 0.000 0.271 57 K C -0.436 176.149 176.600 -0.025 0.000 1.013 57 K CA 0.151 56.426 56.287 -0.021 0.000 0.943 57 K CB 1.115 33.607 32.500 -0.013 0.000 0.998 57 K HN 1.048 nan 8.250 nan 0.000 0.468 58 A N 4.212 127.017 122.820 -0.025 0.000 2.488 58 A HA 0.481 4.802 4.320 0.002 0.000 0.298 58 A C -2.735 174.837 177.584 -0.020 0.000 1.044 58 A CA -1.503 50.518 52.037 -0.026 0.000 0.693 58 A CB 1.116 20.094 19.000 -0.037 0.000 1.272 58 A HN 0.531 nan 8.150 nan 0.000 0.402 59 P HA 0.333 nan 4.420 nan 0.000 0.268 59 P C -0.783 176.507 177.300 -0.018 0.000 1.204 59 P CA -0.077 63.013 63.100 -0.017 0.000 0.768 59 P CB 0.399 32.089 31.700 -0.018 0.000 0.842 60 L N 4.677 125.891 121.223 -0.016 0.000 2.295 60 L HA 0.460 4.801 4.340 0.002 0.000 0.285 60 L C -1.107 175.749 176.870 -0.023 0.000 1.035 60 L CA -0.256 54.575 54.840 -0.015 0.000 0.806 60 L CB 0.459 42.513 42.059 -0.009 0.000 1.214 60 L HN 0.224 nan 8.230 nan 0.000 0.426 61 L N 3.823 125.030 121.223 -0.026 0.000 2.362 61 L HA 0.543 4.884 4.340 0.002 0.000 0.271 61 L C -0.187 176.654 176.870 -0.048 0.000 1.002 61 L CA -0.739 54.075 54.840 -0.044 0.000 0.818 61 L CB 1.934 43.966 42.059 -0.046 0.000 1.298 61 L HN 0.588 nan 8.230 nan 0.000 0.420 62 E N 2.679 122.825 120.200 -0.090 0.000 2.316 62 E HA 0.374 4.725 4.350 0.002 0.000 0.275 62 E C -1.485 175.038 176.600 -0.128 0.000 1.029 62 E CA -0.545 55.796 56.400 -0.098 0.000 0.871 62 E CB 1.217 30.828 29.700 -0.149 0.000 1.022 62 E HN 0.392 nan 8.360 nan 0.000 0.418 63 L N 5.505 126.756 121.223 0.046 0.000 2.504 63 L HA 0.298 4.639 4.340 0.002 0.000 0.265 63 L C -1.644 175.400 176.870 0.290 0.000 0.975 63 L CA -0.541 54.388 54.840 0.148 0.000 0.864 63 L CB 1.739 43.836 42.059 0.062 0.000 1.212 63 L HN 0.455 nan 8.230 nan 0.000 0.416 64 D N 3.919 124.628 120.400 0.516 0.000 2.396 64 D HA 0.128 4.769 4.640 0.002 0.000 0.225 64 D C 1.016 177.314 176.300 -0.004 0.000 1.121 64 D CA -0.105 54.026 54.000 0.219 0.000 0.853 64 D CB 1.697 42.606 40.800 0.182 0.000 1.043 64 D HN 0.376 nan 8.370 nan 0.000 0.500 65 V N 4.023 123.862 119.914 -0.125 0.000 2.794 65 V HA -0.217 3.904 4.120 0.002 0.000 0.260 65 V C 2.042 178.040 176.094 -0.159 0.000 1.103 65 V CA 1.754 63.989 62.300 -0.109 0.000 1.125 65 V CB -0.310 31.438 31.823 -0.126 0.000 0.702 65 V HN 0.640 nan 8.190 nan 0.000 0.494 66 Q N -0.835 118.786 119.800 -0.298 0.000 2.392 66 Q HA 0.059 4.400 4.340 0.002 0.000 0.203 66 Q C 0.761 176.678 176.000 -0.139 0.000 0.917 66 Q CA -0.046 55.529 55.803 -0.379 0.000 0.939 66 Q CB 0.113 28.574 28.738 -0.461 0.000 1.063 66 Q HN 0.666 nan 8.270 nan 0.000 0.516 67 N N 0.948 119.563 118.700 -0.142 0.000 2.439 67 N HA -0.005 4.736 4.740 0.002 0.000 0.249 67 N C 0.623 176.105 175.510 -0.047 0.000 1.003 67 N CA -0.082 52.860 53.050 -0.181 0.000 0.942 67 N CB 0.741 38.891 38.487 -0.561 0.000 1.115 67 N HN -0.076 nan 8.380 nan 0.000 0.505 68 E N 2.446 122.646 120.200 0.000 0.000 2.085 68 E HA -0.238 4.113 4.350 0.002 0.000 0.194 68 E C 0.801 177.437 176.600 0.059 0.000 0.994 68 E CA 1.466 57.894 56.400 0.046 0.000 0.801 68 E CB 0.083 29.809 29.700 0.043 0.000 0.743 68 E HN 0.751 nan 8.360 nan 0.000 0.453 69 E N -0.192 120.041 120.200 0.055 0.000 2.072 69 E HA -0.144 4.207 4.350 0.002 0.000 0.191 69 E C 2.127 178.835 176.600 0.179 0.000 0.985 69 E CA 0.670 57.131 56.400 0.102 0.000 0.801 69 E CB -0.336 29.427 29.700 0.106 0.000 0.750 69 E HN 0.548 nan 8.360 nan 0.000 0.452 70 H N 0.733 119.815 119.070 0.020 0.000 2.319 70 H HA -0.131 4.426 4.556 0.002 0.000 0.299 70 H C 2.400 177.736 175.328 0.013 0.000 1.092 70 H CA 0.973 57.031 56.048 0.017 0.000 1.302 70 H CB -0.020 29.755 29.762 0.022 0.000 1.373 70 H HN 0.098 nan 8.280 nan 0.000 0.497 71 L N 0.210 121.527 121.223 0.157 0.000 2.027 71 L HA -0.152 4.189 4.340 0.002 0.000 0.206 71 L C 2.963 179.865 176.870 0.054 0.000 1.074 71 L CA 0.804 55.694 54.840 0.083 0.000 0.745 71 L CB -0.389 41.715 42.059 0.076 0.000 0.898 71 L HN 0.282 nan 8.230 nan 0.000 0.433 72 A N -0.184 122.672 122.820 0.059 0.000 1.933 72 A HA -0.199 4.122 4.320 0.002 0.000 0.218 72 A C 2.396 179.999 177.584 0.031 0.000 1.175 72 A CA 1.998 54.060 52.037 0.040 0.000 0.628 72 A CB -0.561 18.464 19.000 0.042 0.000 0.814 72 A HN 0.523 nan 8.150 nan 0.000 0.444 73 S N -1.022 114.700 115.700 0.036 0.000 2.575 73 S HA 0.169 4.640 4.470 0.002 0.000 0.215 73 S C 1.674 176.275 174.600 0.002 0.000 0.966 73 S CA 0.317 58.527 58.200 0.017 0.000 0.911 73 S CB -0.177 63.032 63.200 0.015 0.000 0.780 73 S HN 0.371 nan 8.310 nan 0.000 0.514 74 L N 1.847 123.073 121.223 0.005 0.000 1.994 74 L HA -0.055 4.286 4.340 0.002 0.000 0.208 74 L C 2.818 179.678 176.870 -0.016 0.000 1.071 74 L CA 2.239 57.074 54.840 -0.009 0.000 0.745 74 L CB -1.590 40.469 42.059 -0.001 0.000 0.892 74 L HN 0.471 nan 8.230 nan 0.000 0.431 75 A N -0.124 122.686 122.820 -0.016 0.000 1.892 75 A HA -0.202 4.119 4.320 0.002 0.000 0.218 75 A C 2.347 179.922 177.584 -0.014 0.000 1.188 75 A CA 1.935 53.961 52.037 -0.019 0.000 0.631 75 A CB -1.428 17.560 19.000 -0.020 0.000 0.822 75 A HN 0.545 nan 8.150 nan 0.000 0.447 76 G N -0.648 108.147 108.800 -0.009 0.000 2.476 76 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 76 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 76 G C 1.768 176.661 174.900 -0.012 0.000 1.164 76 G CA 1.057 46.152 45.100 -0.008 0.000 0.768 76 G HN 0.596 nan 8.290 nan 0.000 0.560 77 R N -0.356 120.134 120.500 -0.017 0.000 2.115 77 R HA 0.039 4.380 4.340 0.002 0.000 0.230 77 R C 2.655 178.941 176.300 -0.022 0.000 1.111 77 R CA 0.892 56.978 56.100 -0.023 0.000 0.976 77 R CB -0.348 29.931 30.300 -0.034 0.000 0.870 77 R HN 0.332 nan 8.270 nan 0.000 0.445 78 V N 0.809 120.710 119.914 -0.022 0.000 2.270 78 V HA -0.240 3.881 4.120 0.002 0.000 0.245 78 V C 2.645 178.729 176.094 -0.017 0.000 1.043 78 V CA 2.341 64.628 62.300 -0.021 0.000 1.014 78 V CB -0.805 31.004 31.823 -0.023 0.000 0.645 78 V HN 0.525 nan 8.190 nan 0.000 0.447 79 T N -1.811 112.734 114.554 -0.015 0.000 2.833 79 T HA -0.263 4.088 4.350 0.002 0.000 0.269 79 T C 1.751 176.445 174.700 -0.010 0.000 1.054 79 T CA 1.782 63.875 62.100 -0.011 0.000 1.135 79 T CB -0.390 68.473 68.868 -0.008 0.000 0.869 79 T HN 0.574 nan 8.240 nan 0.000 0.466 80 E N 1.318 121.511 120.200 -0.011 0.000 2.077 80 E HA -0.092 4.259 4.350 0.002 0.000 0.193 80 E C 2.424 179.017 176.600 -0.012 0.000 0.989 80 E CA 1.114 57.507 56.400 -0.011 0.000 0.800 80 E CB -0.380 29.313 29.700 -0.012 0.000 0.746 80 E HN 0.694 nan 8.360 nan 0.000 0.452 81 A N 1.172 123.984 122.820 -0.014 0.000 1.968 81 A HA -0.080 4.241 4.320 0.002 0.000 0.217 81 A C 2.083 179.660 177.584 -0.013 0.000 1.169 81 A CA 1.143 53.172 52.037 -0.015 0.000 0.638 81 A CB -0.479 18.511 19.000 -0.018 0.000 0.812 81 A HN 0.469 nan 8.150 nan 0.000 0.446 82 I N -4.613 115.950 120.570 -0.012 0.000 3.956 82 I HA 0.509 4.680 4.170 0.002 0.000 0.333 82 I C 0.808 176.921 176.117 -0.008 0.000 1.302 82 I CA 0.248 61.542 61.300 -0.010 0.000 1.122 82 I CB -0.231 37.762 38.000 -0.011 0.000 1.013 82 I HN 0.337 nan 8.210 nan 0.000 0.405 83 G N 2.070 110.865 108.800 -0.007 0.000 3.039 83 G HA2 0.103 4.064 3.960 0.002 0.000 0.686 83 G HA3 0.103 4.064 3.960 0.002 0.000 0.686 83 G C -0.064 174.834 174.900 -0.004 0.000 1.066 83 G CA -0.552 44.544 45.100 -0.006 0.000 0.774 83 G HN 0.827 nan 8.290 nan 0.000 0.591 84 A N 1.039 123.857 122.820 -0.003 0.000 2.587 84 A HA 0.635 4.956 4.320 0.002 0.000 0.233 84 A C 2.193 179.777 177.584 -0.001 0.000 1.049 84 A CA 2.376 54.412 52.037 -0.002 0.000 0.754 84 A CB -0.000 18.999 19.000 -0.001 0.000 0.977 84 A HN 3.006 nan 8.150 nan 0.000 0.509 85 G N 1.557 110.357 108.800 0.001 0.000 2.184 85 G HA2 -0.237 3.724 3.960 0.002 0.000 0.264 85 G HA3 -0.237 3.724 3.960 0.002 0.000 0.264 85 G C 0.135 175.035 174.900 0.001 0.000 0.975 85 G CA 0.383 45.484 45.100 0.002 0.000 0.642 85 G HN 0.888 nan 8.290 nan 0.000 0.536 86 N N 0.687 119.387 118.700 -0.000 0.000 2.456 86 N HA 0.572 5.313 4.740 0.002 0.000 0.296 86 N C 0.076 175.584 175.510 -0.002 0.000 1.102 86 N CA -0.116 52.933 53.050 -0.001 0.000 0.924 86 N CB 1.292 39.777 38.487 -0.003 0.000 1.186 86 N HN 0.310 nan 8.380 nan 0.000 0.492 87 K N 0.929 121.328 120.400 -0.002 0.000 2.352 87 K HA 0.510 4.831 4.320 0.002 0.000 0.240 87 K C -0.147 176.448 176.600 -0.009 0.000 1.017 87 K CA -0.784 55.500 56.287 -0.005 0.000 0.851 87 K CB 1.770 34.271 32.500 0.002 0.000 1.261 87 K HN 0.282 nan 8.250 nan 0.000 0.451 88 L N 1.402 122.616 121.223 -0.016 0.000 2.417 88 L HA 0.104 4.445 4.340 0.002 0.000 0.268 88 L C 0.848 177.709 176.870 -0.015 0.000 1.158 88 L CA 0.069 54.898 54.840 -0.018 0.000 0.819 88 L CB 0.469 42.510 42.059 -0.029 0.000 1.112 88 L HN 0.616 nan 8.230 nan 0.000 0.458 89 D N 1.075 121.469 120.400 -0.010 0.000 2.423 89 D HA 0.181 4.823 4.640 0.002 0.000 0.208 89 D C 0.551 176.848 176.300 -0.006 0.000 1.068 89 D CA 0.360 54.356 54.000 -0.007 0.000 0.860 89 D CB 1.441 42.240 40.800 -0.001 0.000 0.992 89 D HN 0.656 nan 8.370 nan 0.000 0.504 90 G N 0.156 108.952 108.800 -0.007 0.000 2.718 90 G HA2 0.501 4.462 3.960 0.002 0.000 0.295 90 G HA3 0.501 4.462 3.960 0.002 0.000 0.295 90 G C -1.594 173.303 174.900 -0.005 0.000 1.421 90 G CA -0.350 44.749 45.100 -0.001 0.000 0.902 90 G HN -0.069 nan 8.290 nan 0.000 0.501 91 V N 0.561 120.476 119.914 0.003 0.000 2.668 91 V HA 0.557 4.678 4.120 0.002 0.000 0.304 91 V C -0.607 175.516 176.094 0.049 0.000 1.071 91 V CA -0.692 61.611 62.300 0.005 0.000 0.894 91 V CB 1.910 33.714 31.823 -0.032 0.000 1.008 91 V HN 0.682 nan 8.190 nan 0.000 0.425 92 V N 4.128 124.079 119.914 0.062 0.000 2.378 92 V HA 0.416 4.537 4.120 0.002 0.000 0.288 92 V C -0.288 175.891 176.094 0.141 0.000 1.016 92 V CA -0.619 61.745 62.300 0.107 0.000 0.840 92 V CB 1.478 33.346 31.823 0.075 0.000 0.994 92 V HN 0.889 nan 8.190 nan 0.000 0.431 93 H N 3.776 122.921 119.070 0.125 0.000 2.594 93 H HA 0.419 4.976 4.556 0.002 0.000 0.304 93 H C -0.238 175.157 175.328 0.112 0.000 1.068 93 H CA 0.099 56.234 56.048 0.146 0.000 1.308 93 H CB 1.647 31.600 29.762 0.317 0.000 1.409 93 H HN 0.625 nan 8.280 nan 0.000 0.460 94 S N 6.849 122.539 115.700 -0.015 0.000 2.526 94 S HA 0.354 4.825 4.470 0.002 0.000 0.220 94 S C -0.649 173.940 174.600 -0.018 0.000 1.159 94 S CA -0.509 57.721 58.200 0.052 0.000 1.196 94 S CB -0.623 62.619 63.200 0.070 0.000 1.225 94 S HN 0.576 nan 8.310 nan 0.000 0.432 95 I N 1.489 121.988 120.570 -0.118 0.000 2.465 95 I HA 0.708 4.879 4.170 0.002 0.000 0.291 95 I C 0.274 176.439 176.117 0.079 0.000 1.014 95 I CA -0.716 60.518 61.300 -0.109 0.000 1.093 95 I CB 2.223 40.010 38.000 -0.356 0.000 1.267 95 I HN 0.438 nan 8.210 nan 0.000 0.431 96 G N 5.213 114.085 108.800 0.120 0.000 2.746 96 G HA2 0.703 4.664 3.960 0.002 0.000 0.297 96 G HA3 0.703 4.664 3.960 0.002 0.000 0.297 96 G C -2.077 172.979 174.900 0.261 0.000 1.426 96 G CA -0.377 44.835 45.100 0.186 0.000 0.989 96 G HN 0.363 nan 8.290 nan 0.000 0.520 97 F N 1.734 121.726 119.950 0.070 0.000 2.654 97 F HA 0.780 5.307 4.527 -0.000 0.000 0.314 97 F C -1.418 174.428 175.800 0.078 0.000 1.116 97 F CA -1.055 56.979 58.000 0.056 0.000 1.017 97 F CB 2.524 41.520 39.000 -0.007 0.000 1.285 97 F HN 0.585 nan 8.300 nan 0.000 0.448 98 M N 8.195 127.374 119.600 -0.703 0.000 2.255 98 M HA 0.518 4.999 4.480 0.002 0.000 0.275 98 M C -2.870 172.976 176.300 -0.756 0.000 1.050 98 M CA -1.999 52.989 55.300 -0.520 0.000 0.978 98 M CB 1.873 34.416 32.600 -0.094 0.000 1.761 98 M HN 0.228 nan 8.290 nan 0.000 0.479 99 P HA 0.086 nan 4.420 nan 0.000 0.265 99 P C 0.229 177.420 177.300 -0.182 0.000 1.193 99 P CA 0.165 63.053 63.100 -0.354 0.000 0.765 99 P CB 0.524 32.166 31.700 -0.097 0.000 0.823 100 Q N 1.419 121.145 119.800 -0.122 0.000 2.593 100 Q HA -0.395 3.946 4.340 0.002 0.000 0.238 100 Q C 1.817 177.805 176.000 -0.021 0.000 1.101 100 Q CA 3.033 58.807 55.803 -0.048 0.000 1.014 100 Q CB -1.983 26.745 28.738 -0.017 0.000 0.951 100 Q HN 0.499 nan 8.270 nan 0.000 0.568 101 T N -0.354 114.191 114.554 -0.014 0.000 2.736 101 T HA -0.247 4.105 4.350 0.002 0.000 0.265 101 T C 1.408 176.133 174.700 0.041 0.000 1.031 101 T CA 1.970 64.070 62.100 0.001 0.000 1.155 101 T CB -0.514 68.338 68.868 -0.027 0.000 0.849 101 T HN 0.640 nan 8.240 nan 0.000 0.471 102 G N -0.039 108.787 108.800 0.043 0.000 2.921 102 G HA2 0.399 4.360 3.960 0.002 0.000 0.213 102 G HA3 0.399 4.360 3.960 0.002 0.000 0.213 102 G C 0.378 175.445 174.900 0.278 0.000 1.143 102 G CA -0.128 45.086 45.100 0.190 0.000 0.764 102 G HN 0.594 nan 8.290 nan 0.000 0.542 103 M N -1.701 117.975 119.600 0.126 0.000 2.386 103 M HA 0.738 5.219 4.480 0.002 0.000 0.293 103 M C 0.153 176.461 176.300 0.014 0.000 1.120 103 M CA -0.207 55.147 55.300 0.089 0.000 0.909 103 M CB 2.400 35.037 32.600 0.063 0.000 1.661 103 M HN 0.457 nan 8.290 nan 0.000 0.452 104 G N 1.947 110.740 108.800 -0.011 0.000 2.637 104 G HA2 -0.167 3.794 3.960 0.002 0.000 0.211 104 G HA3 -0.167 3.794 3.960 0.002 0.000 0.211 104 G C -0.120 174.771 174.900 -0.015 0.000 1.213 104 G CA 0.097 45.170 45.100 -0.045 0.000 1.207 104 G HN 0.753 nan 8.290 nan 0.000 0.559 105 I N 2.199 122.764 120.570 -0.007 0.000 2.286 105 I HA 0.179 4.350 4.170 0.002 0.000 0.245 105 I C 1.137 177.269 176.117 0.024 0.000 1.104 105 I CA 0.476 61.777 61.300 0.002 0.000 1.397 105 I CB -0.550 37.450 38.000 0.001 0.000 1.072 105 I HN 0.427 nan 8.210 nan 0.000 0.417 106 N N 2.225 120.949 118.700 0.039 0.000 2.294 106 N HA -0.016 4.725 4.740 0.002 0.000 0.263 106 N C -2.319 173.245 175.510 0.091 0.000 1.281 106 N CA -0.664 52.425 53.050 0.065 0.000 0.846 106 N CB 0.076 38.607 38.487 0.074 0.000 1.061 106 N HN 0.077 nan 8.380 nan 0.000 0.478 107 P HA -0.044 nan 4.420 nan 0.000 0.266 107 P C 0.864 178.274 177.300 0.183 0.000 1.195 107 P CA -0.170 62.991 63.100 0.102 0.000 0.768 107 P CB 0.339 32.096 31.700 0.095 0.000 0.838 108 F N 2.775 122.718 119.950 -0.011 0.000 2.115 108 F HA -0.248 4.280 4.527 0.003 0.000 0.300 108 F C 1.587 177.627 175.800 0.400 0.000 1.092 108 F CA 1.731 59.769 58.000 0.064 0.000 1.245 108 F CB -0.438 38.416 39.000 -0.244 0.000 0.995 108 F HN 0.176 nan 8.300 nan 0.000 0.481 109 F N 0.338 120.421 119.950 0.222 0.000 2.604 109 F HA -0.052 4.476 4.527 0.001 0.000 0.298 109 F C 1.761 177.608 175.800 0.079 0.000 1.131 109 F CA 0.778 58.860 58.000 0.136 0.000 1.457 109 F CB -0.955 38.137 39.000 0.154 0.000 1.095 109 F HN 0.013 nan 8.300 nan 0.000 0.574 110 D N -0.459 120.096 120.400 0.257 0.000 2.369 110 D HA 0.192 4.833 4.640 0.002 0.000 0.211 110 D C 0.790 177.128 176.300 0.063 0.000 1.077 110 D CA 0.150 54.234 54.000 0.141 0.000 0.842 110 D CB 0.037 40.911 40.800 0.124 0.000 0.947 110 D HN 0.003 nan 8.370 nan 0.000 0.509 111 A N 2.060 124.901 122.820 0.036 0.000 2.404 111 A HA 0.460 4.781 4.320 0.002 0.000 0.273 111 A C -2.218 175.244 177.584 -0.204 0.000 1.144 111 A CA -0.957 51.006 52.037 -0.123 0.000 0.806 111 A CB 0.143 18.966 19.000 -0.295 0.000 1.080 111 A HN -0.090 nan 8.150 nan 0.000 0.509 112 P HA 0.100 nan 4.420 nan 0.000 0.274 112 P C 0.380 177.572 177.300 -0.180 0.000 1.231 112 P CA -0.239 62.791 63.100 -0.117 0.000 0.790 112 P CB 0.371 32.030 31.700 -0.068 0.000 0.951 113 Y N 2.600 122.759 120.300 -0.234 0.000 2.256 113 Y HA -0.255 4.296 4.550 0.001 0.000 0.288 113 Y C 2.298 178.085 175.900 -0.188 0.000 1.155 113 Y CA 2.173 60.119 58.100 -0.258 0.000 1.203 113 Y CB -0.887 37.457 38.460 -0.194 0.000 0.980 113 Y HN 0.441 nan 8.280 nan 0.000 0.530 114 A N -0.069 122.640 122.820 -0.185 0.000 1.908 114 A HA -0.208 4.113 4.320 0.002 0.000 0.218 114 A C 1.970 179.414 177.584 -0.233 0.000 1.181 114 A CA 2.069 53.987 52.037 -0.198 0.000 0.627 114 A CB -0.745 18.211 19.000 -0.074 0.000 0.818 114 A HN 0.502 nan 8.150 nan 0.000 0.445 115 D N -0.363 119.912 120.400 -0.209 0.000 2.097 115 D HA -0.082 4.559 4.640 0.002 0.000 0.197 115 D C 2.111 178.265 176.300 -0.243 0.000 0.984 115 D CA 1.417 55.319 54.000 -0.163 0.000 0.826 115 D CB -0.527 40.192 40.800 -0.135 0.000 0.973 115 D HN 0.206 nan 8.370 nan 0.000 0.460 116 V N 0.728 120.380 119.914 -0.437 0.000 2.343 116 V HA -0.224 3.897 4.120 0.002 0.000 0.247 116 V C 2.587 178.409 176.094 -0.453 0.000 1.051 116 V CA 1.882 63.881 62.300 -0.501 0.000 1.036 116 V CB -0.599 30.724 31.823 -0.834 0.000 0.654 116 V HN 0.192 nan 8.190 nan 0.000 0.451 117 S N -0.660 114.584 115.700 -0.759 0.000 2.368 117 S HA -0.278 4.193 4.470 0.002 0.000 0.225 117 S C 2.145 176.627 174.600 -0.197 0.000 1.030 117 S CA 2.140 59.977 58.200 -0.605 0.000 0.999 117 S CB -0.278 62.459 63.200 -0.773 0.000 0.844 117 S HN 0.613 nan 8.310 nan 0.000 0.459 118 K N 0.087 120.416 120.400 -0.117 0.000 2.057 118 K HA -0.063 4.258 4.320 0.002 0.000 0.207 118 K C 2.169 178.861 176.600 0.153 0.000 1.049 118 K CA 1.404 57.723 56.287 0.053 0.000 0.931 118 K CB -0.855 31.701 32.500 0.093 0.000 0.714 118 K HN 0.447 nan 8.250 nan 0.000 0.440 119 G N 1.294 110.169 108.800 0.125 0.000 2.418 119 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 119 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 119 G C 1.495 176.494 174.900 0.164 0.000 1.158 119 G CA 0.943 46.148 45.100 0.174 0.000 0.771 119 G HN 0.279 nan 8.290 nan 0.000 0.545 120 I N -0.472 120.162 120.570 0.107 0.000 2.353 120 I HA -0.108 4.063 4.170 0.002 0.000 0.248 120 I C 2.404 178.642 176.117 0.201 0.000 1.119 120 I CA 1.080 62.460 61.300 0.133 0.000 1.417 120 I CB -0.375 37.679 38.000 0.092 0.000 1.078 120 I HN 0.316 nan 8.210 nan 0.000 0.421 121 H N 1.229 120.327 119.070 0.047 0.000 2.290 121 H HA -0.181 4.376 4.556 0.001 0.000 0.298 121 H C 2.404 177.818 175.328 0.144 0.000 1.087 121 H CA 1.860 57.944 56.048 0.060 0.000 1.291 121 H CB 0.192 29.932 29.762 -0.036 0.000 1.369 121 H HN 0.206 nan 8.280 nan 0.000 0.492 122 I N -0.258 120.423 120.570 0.186 0.000 2.286 122 I HA -0.186 3.985 4.170 0.002 0.000 0.245 122 I C 2.356 178.590 176.117 0.195 0.000 1.104 122 I CA 0.916 62.259 61.300 0.072 0.000 1.397 122 I CB -0.042 37.940 38.000 -0.030 0.000 1.072 122 I HN 0.229 nan 8.210 nan 0.000 0.417 123 S N 0.282 116.111 115.700 0.216 0.000 2.406 123 S HA 0.119 4.590 4.470 0.002 0.000 0.224 123 S C 1.884 176.580 174.600 0.160 0.000 1.030 123 S CA 1.030 59.353 58.200 0.204 0.000 0.958 123 S CB 0.192 63.486 63.200 0.158 0.000 0.811 123 S HN 0.508 nan 8.310 nan 0.000 0.489 124 A N -0.284 122.635 122.820 0.164 0.000 1.993 124 A HA 0.331 4.653 4.320 0.002 0.000 0.202 124 A C 1.740 179.428 177.584 0.173 0.000 1.461 124 A CA 0.044 52.147 52.037 0.110 0.000 0.824 124 A CB -0.915 18.149 19.000 0.105 0.000 1.024 124 A HN 0.416 nan 8.150 nan 0.000 0.507 125 Y N 2.251 122.624 120.300 0.122 0.000 2.242 125 Y HA -0.207 4.345 4.550 0.002 0.000 0.291 125 Y C 2.754 178.747 175.900 0.154 0.000 1.137 125 Y CA 2.183 60.355 58.100 0.120 0.000 1.181 125 Y CB -0.058 38.462 38.460 0.099 0.000 0.989 125 Y HN 0.412 nan 8.280 nan 0.000 0.527 126 S N -0.889 114.991 115.700 0.301 0.000 2.440 126 S HA -0.303 4.168 4.470 0.002 0.000 0.238 126 S C 1.871 176.553 174.600 0.136 0.000 1.010 126 S CA 1.211 59.546 58.200 0.224 0.000 0.972 126 S CB -1.293 62.092 63.200 0.308 0.000 0.774 126 S HN 0.664 nan 8.310 nan 0.000 0.501 127 Y N 2.683 122.904 120.300 -0.131 0.000 2.145 127 Y HA -0.040 4.511 4.550 0.001 0.000 0.286 127 Y C 2.684 178.475 175.900 -0.183 0.000 1.145 127 Y CA 1.048 58.959 58.100 -0.315 0.000 1.148 127 Y CB -1.035 37.125 38.460 -0.501 0.000 0.981 127 Y HN 0.336 nan 8.280 nan 0.000 0.507 128 A N -0.454 122.258 122.820 -0.181 0.000 1.877 128 A HA -0.223 4.098 4.320 0.002 0.000 0.216 128 A C 2.440 179.836 177.584 -0.314 0.000 1.186 128 A CA 2.482 54.352 52.037 -0.278 0.000 0.620 128 A CB -1.338 17.473 19.000 -0.314 0.000 0.822 128 A HN 0.587 nan 8.150 nan 0.000 0.443 129 S N -0.883 114.607 115.700 -0.351 0.000 2.428 129 S HA -0.055 4.416 4.470 0.002 0.000 0.230 129 S C 2.018 176.549 174.600 -0.116 0.000 1.014 129 S CA 1.330 59.402 58.200 -0.214 0.000 0.957 129 S CB -0.499 62.622 63.200 -0.132 0.000 0.784 129 S HN 0.476 nan 8.310 nan 0.000 0.499 130 M N 1.654 121.192 119.600 -0.103 0.000 2.086 130 M HA -0.047 4.434 4.480 0.002 0.000 0.261 130 M C 2.774 178.971 176.300 -0.172 0.000 1.067 130 M CA 1.699 56.945 55.300 -0.091 0.000 1.116 130 M CB -0.841 31.747 32.600 -0.020 0.000 1.348 130 M HN 0.567 nan 8.290 nan 0.000 0.407 131 A N 0.358 123.011 122.820 -0.279 0.000 1.940 131 A HA -0.238 4.083 4.320 0.002 0.000 0.219 131 A C 2.141 179.592 177.584 -0.221 0.000 1.176 131 A CA 2.138 53.998 52.037 -0.296 0.000 0.631 131 A CB -0.739 18.038 19.000 -0.371 0.000 0.814 131 A HN 0.507 nan 8.150 nan 0.000 0.446 132 K N -0.382 119.913 120.400 -0.176 0.000 2.057 132 K HA -0.022 4.299 4.320 0.002 0.000 0.206 132 K C 2.059 178.596 176.600 -0.106 0.000 1.050 132 K CA 1.191 57.403 56.287 -0.125 0.000 0.935 132 K CB -0.315 32.128 32.500 -0.094 0.000 0.715 132 K HN 0.341 nan 8.250 nan 0.000 0.439 133 A N 0.799 123.563 122.820 -0.093 0.000 2.014 133 A HA 0.009 4.330 4.320 0.002 0.000 0.218 133 A C 1.908 179.441 177.584 -0.085 0.000 1.163 133 A CA 0.899 52.897 52.037 -0.065 0.000 0.652 133 A CB -0.137 18.841 19.000 -0.037 0.000 0.808 133 A HN 0.334 nan 8.150 nan 0.000 0.449 134 L N -1.479 119.668 121.223 -0.126 0.000 2.537 134 L HA 0.180 4.522 4.340 0.002 0.000 0.224 134 L C 2.126 178.880 176.870 -0.194 0.000 1.065 134 L CA 0.043 54.805 54.840 -0.131 0.000 0.860 134 L CB -0.165 41.825 42.059 -0.115 0.000 1.086 134 L HN 0.277 nan 8.230 nan 0.000 0.482 135 L N 0.780 121.821 121.223 -0.303 0.000 2.043 135 L HA -0.187 4.154 4.340 0.002 0.000 0.212 135 L C -0.354 176.200 176.870 -0.528 0.000 1.075 135 L CA 1.682 56.183 54.840 -0.565 0.000 0.752 135 L CB -1.493 40.025 42.059 -0.902 0.000 0.891 135 L HN 0.214 nan 8.230 nan 0.000 0.432 136 P HA -0.165 nan 4.420 nan 0.000 0.220 136 P C 1.013 178.307 177.300 -0.011 0.000 1.144 136 P CA 1.384 64.465 63.100 -0.031 0.000 0.800 136 P CB -0.128 31.574 31.700 0.004 0.000 0.772 137 I N -6.586 113.948 120.570 -0.060 0.000 3.736 137 I HA 0.362 4.533 4.170 0.002 0.000 0.338 137 I C 0.026 176.119 176.117 -0.040 0.000 1.558 137 I CA -0.242 61.040 61.300 -0.031 0.000 1.147 137 I CB -0.366 37.617 38.000 -0.028 0.000 1.275 137 I HN -0.260 nan 8.210 nan 0.000 0.454 138 M N 1.370 120.937 119.600 -0.055 0.000 2.364 138 M HA 0.436 4.917 4.480 0.002 0.000 0.334 138 M C -0.534 175.775 176.300 0.015 0.000 1.107 138 M CA -0.528 54.746 55.300 -0.043 0.000 0.988 138 M CB 1.685 34.226 32.600 -0.099 0.000 1.673 138 M HN 0.119 nan 8.290 nan 0.000 0.441 139 N N 2.786 121.493 118.700 0.012 0.000 2.525 139 N HA 0.323 5.064 4.740 0.002 0.000 0.271 139 N C -2.494 173.037 175.510 0.035 0.000 1.194 139 N CA -1.229 51.836 53.050 0.026 0.000 0.964 139 N CB 0.254 38.747 38.487 0.010 0.000 1.126 139 N HN 0.253 nan 8.380 nan 0.000 0.452 140 P HA -0.008 nan 4.420 nan 0.000 0.264 140 P C 0.822 178.129 177.300 0.011 0.000 1.179 140 P CA 0.888 64.008 63.100 0.033 0.000 0.763 140 P CB 0.321 32.032 31.700 0.018 0.000 0.806 141 G N 1.424 110.227 108.800 0.007 0.000 2.176 141 G HA2 -0.181 3.780 3.960 0.002 0.000 0.253 141 G HA3 -0.181 3.780 3.960 0.002 0.000 0.253 141 G C 0.690 175.585 174.900 -0.008 0.000 0.979 141 G CA -0.096 44.997 45.100 -0.012 0.000 0.641 141 G HN 0.899 nan 8.290 nan 0.000 0.530 142 G N -0.516 108.286 108.800 0.003 0.000 2.684 142 G HA2 0.522 4.483 3.960 0.002 0.000 0.255 142 G HA3 0.522 4.483 3.960 0.002 0.000 0.255 142 G C 0.098 174.998 174.900 0.001 0.000 1.219 142 G CA 0.970 46.069 45.100 -0.001 0.000 0.901 142 G HN 1.368 nan 8.290 nan 0.000 0.548 143 S N -0.990 114.711 115.700 0.000 0.000 2.619 143 S HA 0.531 5.002 4.470 0.002 0.000 0.280 143 S C -0.663 173.945 174.600 0.013 0.000 1.150 143 S CA -0.729 57.479 58.200 0.013 0.000 0.978 143 S CB 0.628 63.843 63.200 0.024 0.000 1.041 143 S HN 0.451 nan 8.310 nan 0.000 0.485 144 I N 4.346 124.928 120.570 0.020 0.000 2.354 144 I HA 0.570 4.741 4.170 0.002 0.000 0.292 144 I C -0.757 175.439 176.117 0.131 0.000 0.989 144 I CA -0.865 60.456 61.300 0.036 0.000 1.188 144 I CB 1.866 39.831 38.000 -0.058 0.000 1.342 144 I HN 0.285 nan 8.210 nan 0.000 0.457 145 V N 4.698 124.712 119.914 0.166 0.000 2.588 145 V HA 0.757 4.878 4.120 0.002 0.000 0.304 145 V C 0.292 176.540 176.094 0.258 0.000 1.042 145 V CA -0.485 61.917 62.300 0.171 0.000 0.877 145 V CB 1.795 33.678 31.823 0.099 0.000 0.996 145 V HN 0.908 nan 8.190 nan 0.000 0.425 146 G N 3.594 112.483 108.800 0.148 0.000 2.498 146 G HA2 0.693 4.654 3.960 0.002 0.000 0.312 146 G HA3 0.693 4.654 3.960 0.002 0.000 0.312 146 G C -0.921 173.960 174.900 -0.031 0.000 1.230 146 G CA -0.862 44.274 45.100 0.061 0.000 0.968 146 G HN 0.377 nan 8.290 nan 0.000 0.481 147 M N 1.335 120.963 119.600 0.046 0.000 2.188 147 M HA 0.428 4.909 4.480 0.002 0.000 0.357 147 M C -0.887 175.379 176.300 -0.057 0.000 1.204 147 M CA -0.730 54.583 55.300 0.022 0.000 1.095 147 M CB 1.236 33.891 32.600 0.093 0.000 1.604 147 M HN 0.627 nan 8.290 nan 0.000 0.464 148 D N 2.388 122.733 120.400 -0.091 0.000 2.552 148 D HA 0.731 5.372 4.640 0.002 0.000 0.239 148 D C -1.709 174.547 176.300 -0.073 0.000 1.139 148 D CA -0.255 53.636 54.000 -0.181 0.000 0.914 148 D CB 1.796 42.445 40.800 -0.251 0.000 1.461 148 D HN 0.390 nan 8.370 nan 0.000 0.462 149 F N -0.403 119.481 119.950 -0.110 0.000 2.588 149 F HA 0.475 5.003 4.527 0.001 0.000 0.314 149 F C -0.334 175.423 175.800 -0.071 0.000 1.069 149 F CA -1.254 56.677 58.000 -0.114 0.000 0.931 149 F CB 1.107 40.001 39.000 -0.176 0.000 1.260 149 F HN 0.043 nan 8.300 nan 0.000 0.465 150 D N 4.056 124.629 120.400 0.288 0.000 2.356 150 D HA 0.130 4.771 4.640 0.002 0.000 0.272 150 D C -1.701 174.741 176.300 0.236 0.000 1.337 150 D CA -1.716 52.422 54.000 0.229 0.000 0.970 150 D CB 0.852 41.813 40.800 0.270 0.000 1.092 150 D HN 0.419 nan 8.370 nan 0.000 0.516 151 P HA 0.042 nan 4.420 nan 0.000 0.266 151 P C 0.695 178.031 177.300 0.059 0.000 1.381 151 P CA -0.023 63.128 63.100 0.084 0.000 0.940 151 P CB 0.132 31.807 31.700 -0.041 0.000 1.435 152 S N -0.701 115.038 115.700 0.064 0.000 2.481 152 S HA 0.038 4.509 4.470 0.002 0.000 0.231 152 S C 1.000 175.614 174.600 0.024 0.000 0.996 152 S CA 0.096 58.321 58.200 0.042 0.000 0.942 152 S CB -0.387 62.843 63.200 0.050 0.000 0.768 152 S HN 0.122 nan 8.310 nan 0.000 0.520 153 R N 0.420 120.936 120.500 0.027 0.000 2.740 153 R HA 0.740 5.081 4.340 0.002 0.000 0.282 153 R C -0.472 175.830 176.300 0.003 0.000 0.969 153 R CA -0.378 55.724 56.100 0.002 0.000 0.918 153 R CB 1.708 32.003 30.300 -0.009 0.000 1.175 153 R HN 0.250 nan 8.270 nan 0.000 0.464 154 A N 3.510 126.310 122.820 -0.034 0.000 2.366 154 A HA 0.508 4.829 4.320 0.002 0.000 0.249 154 A C 0.073 177.642 177.584 -0.026 0.000 1.084 154 A CA -0.100 51.903 52.037 -0.058 0.000 0.794 154 A CB 0.304 19.221 19.000 -0.138 0.000 1.034 154 A HN 0.765 nan 8.150 nan 0.000 0.491 155 M N 0.965 120.562 119.600 -0.004 0.000 2.470 155 M HA 0.568 5.049 4.480 0.002 0.000 0.285 155 M C -3.019 173.309 176.300 0.046 0.000 1.213 155 M CA -1.889 53.438 55.300 0.045 0.000 0.901 155 M CB 1.819 34.481 32.600 0.104 0.000 1.718 155 M HN 0.383 nan 8.290 nan 0.000 0.469 156 P HA 0.267 nan 4.420 nan 0.000 0.270 156 P C 0.549 177.851 177.300 0.003 0.000 1.223 156 P CA 0.954 64.053 63.100 -0.001 0.000 0.785 156 P CB 0.959 32.651 31.700 -0.013 0.000 0.923 157 A N 1.127 123.913 122.820 -0.057 0.000 2.617 157 A HA -0.343 3.978 4.320 0.002 0.000 0.236 157 A C 1.673 179.159 177.584 -0.162 0.000 0.551 157 A CA 1.948 53.894 52.037 -0.152 0.000 1.144 157 A CB -3.038 15.786 19.000 -0.294 0.000 1.384 157 A HN 0.540 nan 8.150 nan 0.000 0.694 158 Y N 0.033 120.335 120.300 0.003 0.000 2.373 158 Y HA -0.047 4.504 4.550 0.002 0.000 0.293 158 Y C 1.815 177.788 175.900 0.122 0.000 1.129 158 Y CA 1.172 59.304 58.100 0.053 0.000 1.226 158 Y CB -0.202 38.271 38.460 0.021 0.000 1.000 158 Y HN 0.678 nan 8.280 nan 0.000 0.549 159 N N -1.453 117.363 118.700 0.194 0.000 1.150 159 N HA -0.356 4.385 4.740 0.002 0.000 0.130 159 N C 0.830 176.452 175.510 0.187 0.000 0.650 159 N CA 1.976 55.110 53.050 0.140 0.000 0.910 159 N CB -1.586 37.047 38.487 0.242 0.000 1.255 159 N HN 0.447 nan 8.380 nan 0.000 0.537 160 W N 0.324 121.833 121.300 0.349 0.000 2.392 160 W HA 0.016 4.678 4.660 0.003 0.000 0.279 160 W C 2.616 179.256 176.519 0.201 0.000 1.225 160 W CA 0.991 58.489 57.345 0.256 0.000 1.233 160 W CB -0.333 29.191 29.460 0.107 0.000 1.122 160 W HN 0.407 nan 8.180 nan 0.000 0.561 161 M N 0.296 120.134 119.600 0.397 0.000 2.159 161 M HA -0.162 4.319 4.480 0.002 0.000 0.263 161 M C 1.920 178.410 176.300 0.316 0.000 1.063 161 M CA 2.023 57.535 55.300 0.352 0.000 1.110 161 M CB -1.006 31.852 32.600 0.430 0.000 1.374 161 M HN -0.189 nan 8.290 nan 0.000 0.411 162 T N -0.396 114.381 114.554 0.372 0.000 2.708 162 T HA -0.116 4.235 4.350 0.002 0.000 0.266 162 T C 1.855 176.612 174.700 0.094 0.000 1.037 162 T CA 1.780 64.033 62.100 0.254 0.000 1.146 162 T CB -0.620 68.402 68.868 0.258 0.000 0.865 162 T HN 0.246 nan 8.240 nan 0.000 0.435 163 V N 1.937 121.941 119.914 0.151 0.000 2.332 163 V HA -0.215 3.906 4.120 0.002 0.000 0.248 163 V C 2.929 179.115 176.094 0.154 0.000 1.055 163 V CA 1.717 64.118 62.300 0.168 0.000 1.038 163 V CB -1.318 30.685 31.823 0.299 0.000 0.651 163 V HN 0.551 nan 8.190 nan 0.000 0.450 164 A N -0.416 122.504 122.820 0.168 0.000 1.940 164 A HA -0.220 4.101 4.320 0.002 0.000 0.219 164 A C 2.291 179.863 177.584 -0.020 0.000 1.176 164 A CA 1.754 53.853 52.037 0.104 0.000 0.631 164 A CB -0.388 18.688 19.000 0.126 0.000 0.814 164 A HN 0.427 nan 8.150 nan 0.000 0.446 165 K N 0.104 120.413 120.400 -0.151 0.000 2.062 165 K HA -0.006 4.315 4.320 0.002 0.000 0.205 165 K C 2.303 178.797 176.600 -0.177 0.000 1.051 165 K CA 1.305 57.409 56.287 -0.305 0.000 0.941 165 K CB -0.750 31.312 32.500 -0.730 0.000 0.719 165 K HN 0.445 nan 8.250 nan 0.000 0.440 166 S N 1.382 117.028 115.700 -0.092 0.000 2.365 166 S HA -0.191 4.280 4.470 0.002 0.000 0.225 166 S C 2.115 176.716 174.600 0.001 0.000 1.039 166 S CA 1.499 59.683 58.200 -0.028 0.000 1.033 166 S CB -0.289 62.922 63.200 0.019 0.000 0.887 166 S HN 0.465 nan 8.310 nan 0.000 0.447 167 A N 1.383 124.221 122.820 0.030 0.000 1.902 167 A HA -0.036 4.286 4.320 0.002 0.000 0.217 167 A C 2.113 179.711 177.584 0.024 0.000 1.181 167 A CA 1.212 53.283 52.037 0.057 0.000 0.623 167 A CB -0.770 18.288 19.000 0.095 0.000 0.818 167 A HN 0.467 nan 8.150 nan 0.000 0.443 168 L N -0.365 120.835 121.223 -0.039 0.000 2.012 168 L HA -0.221 4.120 4.340 0.002 0.000 0.210 168 L C 2.543 179.326 176.870 -0.145 0.000 1.073 168 L CA 2.239 57.010 54.840 -0.115 0.000 0.748 168 L CB -0.601 41.338 42.059 -0.202 0.000 0.891 168 L HN 0.546 nan 8.230 nan 0.000 0.431 169 E N -0.867 119.253 120.200 -0.132 0.000 2.085 169 E HA -0.255 4.096 4.350 0.002 0.000 0.194 169 E C 2.222 178.799 176.600 -0.038 0.000 0.994 169 E CA 1.577 57.908 56.400 -0.115 0.000 0.801 169 E CB -0.107 29.537 29.700 -0.093 0.000 0.743 169 E HN 0.385 nan 8.360 nan 0.000 0.453 170 S N 0.067 115.781 115.700 0.023 0.000 2.368 170 S HA -0.108 4.363 4.470 0.002 0.000 0.224 170 S C 2.131 176.860 174.600 0.215 0.000 1.029 170 S CA 0.686 58.956 58.200 0.115 0.000 0.988 170 S CB -0.029 63.259 63.200 0.146 0.000 0.838 170 S HN 0.055 nan 8.310 nan 0.000 0.462 171 V N 2.601 122.611 119.914 0.160 0.000 2.332 171 V HA -0.180 3.941 4.120 0.002 0.000 0.248 171 V C 2.377 178.601 176.094 0.216 0.000 1.055 171 V CA 2.138 64.559 62.300 0.202 0.000 1.038 171 V CB -1.129 30.770 31.823 0.127 0.000 0.651 171 V HN 0.596 nan 8.190 nan 0.000 0.450 172 N N 0.607 119.363 118.700 0.093 0.000 2.094 172 N HA -0.233 4.508 4.740 0.002 0.000 0.191 172 N C 1.919 177.475 175.510 0.077 0.000 1.023 172 N CA 1.812 54.915 53.050 0.087 0.000 0.857 172 N CB -0.222 38.188 38.487 -0.128 0.000 1.013 172 N HN 0.445 nan 8.380 nan 0.000 0.426 173 R N -1.440 119.067 120.500 0.011 0.000 2.148 173 R HA -0.048 4.293 4.340 0.002 0.000 0.227 173 R C 1.695 177.881 176.300 -0.189 0.000 1.103 173 R CA 1.132 57.164 56.100 -0.114 0.000 0.983 173 R CB -0.326 29.849 30.300 -0.208 0.000 0.874 173 R HN 0.305 nan 8.270 nan 0.000 0.451 174 F N -0.100 119.870 119.950 0.033 0.000 2.187 174 F HA -0.100 4.428 4.527 0.002 0.000 0.295 174 F C 2.364 178.182 175.800 0.029 0.000 1.091 174 F CA 0.726 58.744 58.000 0.030 0.000 1.308 174 F CB -0.500 38.516 39.000 0.027 0.000 1.030 174 F HN -0.271 nan 8.300 nan 0.000 0.487 175 V N 0.216 120.254 119.914 0.206 0.000 2.392 175 V HA -0.353 3.768 4.120 0.002 0.000 0.249 175 V C 2.594 178.732 176.094 0.073 0.000 1.059 175 V CA 1.798 64.161 62.300 0.106 0.000 1.051 175 V CB -1.401 30.476 31.823 0.089 0.000 0.658 175 V HN 0.368 nan 8.190 nan 0.000 0.455 176 A N 0.091 122.952 122.820 0.069 0.000 1.940 176 A HA -0.260 4.061 4.320 0.002 0.000 0.219 176 A C 2.364 179.967 177.584 0.032 0.000 1.176 176 A CA 2.005 54.064 52.037 0.037 0.000 0.631 176 A CB -0.494 18.511 19.000 0.009 0.000 0.814 176 A HN 0.557 nan 8.150 nan 0.000 0.446 177 R N -0.564 119.953 120.500 0.029 0.000 2.081 177 R HA -0.112 4.229 4.340 0.002 0.000 0.235 177 R C 2.024 178.368 176.300 0.075 0.000 1.131 177 R CA 1.394 57.517 56.100 0.039 0.000 0.960 177 R CB -0.278 30.052 30.300 0.048 0.000 0.856 177 R HN 0.478 nan 8.270 nan 0.000 0.436 178 E N 0.729 120.988 120.200 0.097 0.000 2.046 178 E HA -0.080 4.271 4.350 0.002 0.000 0.190 178 E C 2.060 178.772 176.600 0.186 0.000 0.982 178 E CA 1.306 57.783 56.400 0.129 0.000 0.800 178 E CB -0.344 29.416 29.700 0.102 0.000 0.756 178 E HN 0.325 nan 8.360 nan 0.000 0.449 179 A N 1.292 124.178 122.820 0.110 0.000 1.933 179 A HA -0.078 4.243 4.320 0.002 0.000 0.218 179 A C 2.484 180.170 177.584 0.170 0.000 1.175 179 A CA 1.857 53.959 52.037 0.109 0.000 0.628 179 A CB -1.174 17.836 19.000 0.016 0.000 0.814 179 A HN 0.329 nan 8.150 nan 0.000 0.444 180 G N 0.102 108.966 108.800 0.108 0.000 2.503 180 G HA2 -0.309 3.652 3.960 0.002 0.000 0.221 180 G HA3 -0.309 3.652 3.960 0.002 0.000 0.221 180 G C 1.582 176.522 174.900 0.067 0.000 1.131 180 G CA 1.240 46.384 45.100 0.073 0.000 0.756 180 G HN 0.628 nan 8.290 nan 0.000 0.572 181 K N -0.786 119.656 120.400 0.071 0.000 2.280 181 K HA -0.054 4.267 4.320 0.002 0.000 0.202 181 K C 1.482 177.978 176.600 -0.173 0.000 1.047 181 K CA 0.854 57.104 56.287 -0.061 0.000 0.942 181 K CB -0.133 32.293 32.500 -0.124 0.000 0.739 181 K HN 0.521 nan 8.250 nan 0.000 0.457 182 Y N -0.344 119.949 120.300 -0.011 0.000 2.458 182 Y HA 0.196 4.747 4.550 0.002 0.000 0.256 182 Y C 1.293 177.183 175.900 -0.015 0.000 1.159 182 Y CA 0.044 58.136 58.100 -0.014 0.000 1.261 182 Y CB 0.806 39.256 38.460 -0.017 0.000 1.119 182 Y HN 0.157 nan 8.280 nan 0.000 0.524 183 G N 0.719 109.580 108.800 0.103 0.000 2.179 183 G HA2 -0.257 3.704 3.960 0.002 0.000 0.257 183 G HA3 -0.257 3.704 3.960 0.002 0.000 0.257 183 G C -0.295 174.641 174.900 0.060 0.000 1.010 183 G CA 0.350 45.484 45.100 0.058 0.000 0.736 183 G HN 0.151 nan 8.290 nan 0.000 0.513 184 V N -0.096 119.869 119.914 0.085 0.000 2.483 184 V HA 0.648 4.769 4.120 0.002 0.000 0.295 184 V C 0.775 176.889 176.094 0.034 0.000 1.035 184 V CA -0.885 61.443 62.300 0.047 0.000 0.896 184 V CB 1.690 33.528 31.823 0.024 0.000 0.986 184 V HN 0.410 nan 8.190 nan 0.000 0.447 185 R N 1.820 122.332 120.500 0.021 0.000 2.500 185 R HA 0.676 5.017 4.340 0.002 0.000 0.277 185 R C -0.355 175.965 176.300 0.033 0.000 1.026 185 R CA -0.143 55.972 56.100 0.025 0.000 1.058 185 R CB 1.547 31.861 30.300 0.022 0.000 1.078 185 R HN 0.694 nan 8.270 nan 0.000 0.509 186 S N 1.199 116.929 115.700 0.050 0.000 2.614 186 S HA 0.555 5.026 4.470 0.002 0.000 0.288 186 S C -1.426 173.227 174.600 0.088 0.000 1.137 186 S CA -0.743 57.517 58.200 0.099 0.000 0.992 186 S CB 0.498 63.769 63.200 0.118 0.000 1.026 186 S HN 0.701 nan 8.310 nan 0.000 0.486 187 N N 2.044 120.801 118.700 0.096 0.000 2.708 187 N HA 0.627 5.368 4.740 0.002 0.000 0.257 187 N C -2.130 173.356 175.510 -0.040 0.000 1.373 187 N CA -0.757 52.300 53.050 0.013 0.000 0.843 187 N CB 0.962 39.452 38.487 0.006 0.000 1.503 187 N HN 0.330 nan 8.380 nan 0.000 0.504 188 L N 0.985 122.131 121.223 -0.128 0.000 2.342 188 L HA 0.608 4.949 4.340 0.002 0.000 0.271 188 L C -0.900 175.868 176.870 -0.170 0.000 1.008 188 L CA -0.933 53.791 54.840 -0.193 0.000 0.818 188 L CB 1.939 43.828 42.059 -0.283 0.000 1.296 188 L HN 0.348 nan 8.230 nan 0.000 0.427 189 V N 2.433 122.268 119.914 -0.132 0.000 2.370 189 V HA 0.663 4.784 4.120 0.002 0.000 0.283 189 V C 0.210 176.211 176.094 -0.154 0.000 1.023 189 V CA -0.858 61.370 62.300 -0.121 0.000 0.857 189 V CB 1.379 33.190 31.823 -0.021 0.000 0.985 189 V HN 0.856 nan 8.190 nan 0.000 0.443 190 A N 4.813 127.472 122.820 -0.268 0.000 2.279 190 A HA 0.798 5.119 4.320 0.002 0.000 0.306 190 A C 0.442 177.998 177.584 -0.046 0.000 1.300 190 A CA -0.071 51.842 52.037 -0.206 0.000 0.925 190 A CB 0.298 19.044 19.000 -0.423 0.000 1.152 190 A HN 1.148 nan 8.150 nan 0.000 0.544 191 A N 2.568 125.392 122.820 0.007 0.000 2.282 191 A HA 0.768 5.089 4.320 0.002 0.000 0.319 191 A C 0.845 178.305 177.584 -0.206 0.000 1.121 191 A CA 0.077 52.122 52.037 0.013 0.000 0.836 191 A CB 0.456 19.515 19.000 0.100 0.000 1.146 191 A HN 1.400 nan 8.150 nan 0.000 0.494 192 G N 0.032 108.455 108.800 -0.628 0.000 2.588 192 G HA2 0.529 4.490 3.960 0.002 0.000 0.278 192 G HA3 0.529 4.490 3.960 0.002 0.000 0.278 192 G C -2.554 171.887 174.900 -0.765 0.000 1.307 192 G CA -1.225 42.985 45.100 -1.484 0.000 1.016 192 G HN 0.585 nan 8.290 nan 0.000 0.503 193 P HA 0.307 nan 4.420 nan 0.000 0.275 193 P C -0.701 176.671 177.300 0.119 0.000 1.227 193 P CA 0.002 62.908 63.100 -0.323 0.000 0.781 193 P CB 1.324 32.810 31.700 -0.357 0.000 0.906 194 I N 3.145 123.757 120.570 0.069 0.000 2.533 194 I HA 0.243 4.414 4.170 0.002 0.000 0.290 194 I C 0.745 176.886 176.117 0.039 0.000 1.056 194 I CA -0.970 60.376 61.300 0.076 0.000 1.057 194 I CB 2.190 40.240 38.000 0.083 0.000 1.240 194 I HN 0.173 nan 8.210 nan 0.000 0.423 195 R N 4.043 124.551 120.500 0.014 0.000 3.206 195 R HA 0.127 4.468 4.340 0.002 0.000 0.209 195 R C 0.440 176.753 176.300 0.021 0.000 1.632 195 R CA -0.138 55.969 56.100 0.012 0.000 1.234 195 R CB -0.752 29.545 30.300 -0.004 0.000 1.270 195 R HN 0.729 nan 8.270 nan 0.000 0.665 196 T N -2.463 112.116 114.554 0.041 0.000 2.754 196 T HA 0.113 4.464 4.350 0.002 0.000 0.286 196 T C 1.732 176.454 174.700 0.036 0.000 0.997 196 T CA -0.821 61.310 62.100 0.051 0.000 0.982 196 T CB 1.075 69.986 68.868 0.073 0.000 1.027 196 T HN 0.313 nan 8.240 nan 0.000 0.529 197 L N 0.656 121.898 121.223 0.032 0.000 1.970 197 L HA -0.084 4.257 4.340 0.002 0.000 0.212 197 L C 2.991 179.879 176.870 0.030 0.000 1.071 197 L CA 2.271 57.124 54.840 0.023 0.000 0.751 197 L CB -1.358 40.711 42.059 0.017 0.000 0.889 197 L HN 0.988 nan 8.230 nan 0.000 0.432 198 A N -0.521 122.325 122.820 0.045 0.000 1.892 198 A HA -0.333 3.988 4.320 0.002 0.000 0.218 198 A C 2.167 179.773 177.584 0.036 0.000 1.188 198 A CA 2.377 54.443 52.037 0.048 0.000 0.631 198 A CB -0.653 18.390 19.000 0.071 0.000 0.822 198 A HN 0.528 nan 8.150 nan 0.000 0.447 199 M N 0.251 119.877 119.600 0.043 0.000 2.117 199 M HA -0.087 4.394 4.480 0.002 0.000 0.262 199 M C 2.208 178.518 176.300 0.017 0.000 1.065 199 M CA 2.164 57.484 55.300 0.034 0.000 1.114 199 M CB -0.789 31.838 32.600 0.046 0.000 1.361 199 M HN 0.339 nan 8.290 nan 0.000 0.408 200 S N 0.226 115.936 115.700 0.016 0.000 2.399 200 S HA -0.046 4.425 4.470 0.002 0.000 0.231 200 S C 2.029 176.631 174.600 0.004 0.000 1.022 200 S CA 1.072 59.277 58.200 0.008 0.000 0.983 200 S CB -0.696 62.508 63.200 0.007 0.000 0.803 200 S HN 0.651 nan 8.310 nan 0.000 0.480 201 A N 1.565 124.389 122.820 0.006 0.000 1.877 201 A HA -0.040 4.281 4.320 0.002 0.000 0.216 201 A C 2.058 179.639 177.584 -0.006 0.000 1.186 201 A CA 1.192 53.231 52.037 0.003 0.000 0.620 201 A CB -0.684 18.322 19.000 0.010 0.000 0.822 201 A HN 0.475 nan 8.150 nan 0.000 0.443 202 I N -0.306 120.257 120.570 -0.011 0.000 2.226 202 I HA -0.207 3.964 4.170 0.002 0.000 0.245 202 I C 2.468 178.562 176.117 -0.037 0.000 1.100 202 I CA 1.474 62.754 61.300 -0.033 0.000 1.374 202 I CB -0.215 37.753 38.000 -0.052 0.000 1.057 202 I HN 0.296 nan 8.210 nan 0.000 0.413 203 V N 0.621 120.520 119.914 -0.025 0.000 2.759 203 V HA -0.069 4.052 4.120 0.002 0.000 0.256 203 V C 2.077 178.163 176.094 -0.013 0.000 1.080 203 V CA 2.018 64.306 62.300 -0.019 0.000 1.101 203 V CB -0.876 30.943 31.823 -0.007 0.000 0.698 203 V HN 0.443 nan 8.190 nan 0.000 0.477 204 G N -0.345 108.449 108.800 -0.010 0.000 2.598 204 G HA2 0.310 4.271 3.960 0.002 0.000 0.215 204 G HA3 0.310 4.271 3.960 0.002 0.000 0.215 204 G C 1.222 176.117 174.900 -0.009 0.000 1.131 204 G CA 0.494 45.590 45.100 -0.007 0.000 0.785 204 G HN 1.671 nan 8.290 nan 0.000 0.539 205 G N -1.332 107.459 108.800 -0.015 0.000 2.141 205 G HA2 0.114 4.075 3.960 0.002 0.000 0.164 205 G HA3 0.114 4.075 3.960 0.002 0.000 0.164 205 G C 1.062 175.953 174.900 -0.015 0.000 1.009 205 G CA 0.757 45.847 45.100 -0.016 0.000 0.677 205 G HN 0.980 nan 8.290 nan 0.000 0.508 206 A N -0.665 122.146 122.820 -0.015 0.000 1.972 206 A HA 0.380 4.701 4.320 0.002 0.000 0.219 206 A C 1.782 179.357 177.584 -0.014 0.000 1.169 206 A CA 1.783 53.814 52.037 -0.010 0.000 0.635 206 A CB -0.073 18.924 19.000 -0.005 0.000 0.810 206 A HN 0.913 nan 8.150 nan 0.000 0.446 207 L N -0.700 120.507 121.223 -0.027 0.000 2.928 207 L HA 0.436 4.777 4.340 0.002 0.000 0.246 207 L C 0.839 177.692 176.870 -0.028 0.000 1.239 207 L CA 0.776 55.597 54.840 -0.031 0.000 1.035 207 L CB -0.626 41.402 42.059 -0.052 0.000 1.360 207 L HN 0.617 nan 8.230 nan 0.000 0.529 208 G N -0.401 108.387 108.800 -0.021 0.000 2.699 208 G HA2 -0.196 3.765 3.960 0.002 0.000 0.686 208 G HA3 -0.196 3.765 3.960 0.002 0.000 0.686 208 G C 0.404 175.291 174.900 -0.021 0.000 1.301 208 G CA -0.061 45.029 45.100 -0.016 0.000 0.816 208 G HN 0.132 nan 8.290 nan 0.000 0.595 209 E N 0.090 120.281 120.200 -0.015 0.000 2.072 209 E HA 0.015 4.366 4.350 0.002 0.000 0.190 209 E C 2.266 178.855 176.600 -0.019 0.000 0.982 209 E CA 2.157 58.548 56.400 -0.015 0.000 0.803 209 E CB -0.131 29.564 29.700 -0.009 0.000 0.755 209 E HN 0.592 nan 8.360 nan 0.000 0.453 210 E N 0.051 120.240 120.200 -0.019 0.000 2.058 210 E HA -0.120 4.231 4.350 0.002 0.000 0.194 210 E C 1.894 178.473 176.600 -0.036 0.000 0.997 210 E CA 1.514 57.901 56.400 -0.022 0.000 0.801 210 E CB -0.435 29.255 29.700 -0.018 0.000 0.746 210 E HN 0.355 nan 8.360 nan 0.000 0.450 211 A N 0.390 123.182 122.820 -0.047 0.000 1.877 211 A HA -0.098 4.223 4.320 0.002 0.000 0.216 211 A C 2.449 179.981 177.584 -0.087 0.000 1.186 211 A CA 1.844 53.832 52.037 -0.080 0.000 0.620 211 A CB -1.316 17.628 19.000 -0.092 0.000 0.822 211 A HN 0.371 nan 8.150 nan 0.000 0.443 212 G N -0.412 108.351 108.800 -0.061 0.000 2.446 212 G HA2 -0.059 3.902 3.960 0.002 0.000 0.217 212 G HA3 -0.059 3.902 3.960 0.002 0.000 0.217 212 G C 1.778 176.657 174.900 -0.035 0.000 1.168 212 G CA 1.690 46.761 45.100 -0.049 0.000 0.771 212 G HN 0.846 nan 8.290 nan 0.000 0.551 213 A N 0.267 123.071 122.820 -0.026 0.000 1.902 213 A HA -0.090 4.232 4.320 0.002 0.000 0.217 213 A C 2.359 179.937 177.584 -0.011 0.000 1.181 213 A CA 2.047 54.076 52.037 -0.013 0.000 0.623 213 A CB -0.433 18.560 19.000 -0.011 0.000 0.818 213 A HN 0.468 nan 8.150 nan 0.000 0.443 214 Q N -0.512 119.273 119.800 -0.024 0.000 2.079 214 Q HA -0.095 4.246 4.340 0.002 0.000 0.200 214 Q C 2.033 178.032 176.000 -0.001 0.000 0.974 214 Q CA 1.381 57.174 55.803 -0.016 0.000 0.840 214 Q CB -0.266 28.452 28.738 -0.032 0.000 0.898 214 Q HN 0.627 nan 8.270 nan 0.000 0.430 215 I N 0.794 121.341 120.570 -0.039 0.000 2.163 215 I HA -0.315 3.856 4.170 0.002 0.000 0.243 215 I C 2.437 178.575 176.117 0.034 0.000 1.085 215 I CA 1.657 62.946 61.300 -0.018 0.000 1.347 215 I CB -1.132 36.816 38.000 -0.087 0.000 1.044 215 I HN 0.388 nan 8.210 nan 0.000 0.408 216 Q N 0.870 120.681 119.800 0.019 0.000 2.124 216 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 216 Q C 2.433 178.466 176.000 0.056 0.000 0.977 216 Q CA 1.355 57.179 55.803 0.035 0.000 0.850 216 Q CB 0.012 28.763 28.738 0.021 0.000 0.901 216 Q HN 0.486 nan 8.270 nan 0.000 0.429 217 L N 0.149 121.402 121.223 0.050 0.000 2.056 217 L HA -0.177 4.164 4.340 0.002 0.000 0.207 217 L C 2.421 179.347 176.870 0.093 0.000 1.078 217 L CA 0.468 55.343 54.840 0.058 0.000 0.749 217 L CB -0.497 41.585 42.059 0.038 0.000 0.901 217 L HN 0.415 nan 8.230 nan 0.000 0.433 218 L N 0.457 121.749 121.223 0.115 0.000 2.013 218 L HA -0.265 4.076 4.340 0.002 0.000 0.212 218 L C 2.340 179.363 176.870 0.255 0.000 1.073 218 L CA 2.082 57.034 54.840 0.187 0.000 0.753 218 L CB -0.748 41.436 42.059 0.209 0.000 0.890 218 L HN 0.384 nan 8.230 nan 0.000 0.432 219 E N -0.306 120.003 120.200 0.182 0.000 2.077 219 E HA -0.244 4.107 4.350 0.002 0.000 0.193 219 E C 1.946 178.690 176.600 0.239 0.000 0.989 219 E CA 1.552 58.068 56.400 0.193 0.000 0.800 219 E CB -0.050 29.724 29.700 0.123 0.000 0.746 219 E HN 0.623 nan 8.360 nan 0.000 0.452 220 E N 0.152 120.451 120.200 0.166 0.000 2.072 220 E HA -0.128 4.223 4.350 0.002 0.000 0.191 220 E C 2.234 178.922 176.600 0.146 0.000 0.985 220 E CA 0.889 57.373 56.400 0.140 0.000 0.801 220 E CB -0.246 29.507 29.700 0.089 0.000 0.750 220 E HN 0.318 nan 8.360 nan 0.000 0.452 221 G N 0.960 109.839 108.800 0.132 0.000 2.462 221 G HA2 -0.257 3.704 3.960 0.002 0.000 0.220 221 G HA3 -0.257 3.704 3.960 0.002 0.000 0.220 221 G C 1.106 176.054 174.900 0.079 0.000 1.121 221 G CA 0.339 45.485 45.100 0.078 0.000 0.758 221 G HN 0.284 nan 8.290 nan 0.000 0.559 222 W N 1.156 122.461 121.300 0.009 0.000 2.379 222 W HA -0.082 4.579 4.660 0.002 0.000 0.307 222 W C 2.079 178.627 176.519 0.049 0.000 1.200 222 W CA 1.713 59.044 57.345 -0.024 0.000 1.297 222 W CB -0.342 29.068 29.460 -0.082 0.000 1.140 222 W HN 0.367 nan 8.180 nan 0.000 0.507 223 D N -0.266 120.367 120.400 0.388 0.000 2.144 223 D HA -0.217 4.424 4.640 0.002 0.000 0.199 223 D C 2.161 178.551 176.300 0.151 0.000 0.984 223 D CA 1.722 55.908 54.000 0.310 0.000 0.834 223 D CB -0.147 40.816 40.800 0.272 0.000 0.955 223 D HN 0.227 nan 8.370 nan 0.000 0.465 224 Q N -0.296 119.559 119.800 0.092 0.000 2.020 224 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 224 Q C 2.450 178.440 176.000 -0.016 0.000 0.982 224 Q CA 1.088 56.910 55.803 0.032 0.000 0.838 224 Q CB -0.106 28.642 28.738 0.017 0.000 0.899 224 Q HN 0.282 nan 8.270 nan 0.000 0.423 225 R N 0.667 121.119 120.500 -0.080 0.000 2.092 225 R HA 0.046 4.387 4.340 0.002 0.000 0.231 225 R C 0.759 176.983 176.300 -0.127 0.000 1.119 225 R CA 0.563 56.573 56.100 -0.150 0.000 0.970 225 R CB -0.313 29.813 30.300 -0.290 0.000 0.864 225 R HN 0.095 nan 8.270 nan 0.000 0.440 226 A N 2.704 125.474 122.820 -0.083 0.000 2.505 226 A HA 0.109 4.430 4.320 0.002 0.000 0.271 226 A C -1.699 175.904 177.584 0.032 0.000 1.112 226 A CA -0.990 51.050 52.037 0.004 0.000 0.781 226 A CB 0.128 19.232 19.000 0.173 0.000 1.059 226 A HN 0.031 nan 8.150 nan 0.000 0.508 227 P HA -0.151 nan 4.420 nan 0.000 0.221 227 P C 0.770 178.096 177.300 0.044 0.000 1.145 227 P CA 1.196 64.303 63.100 0.011 0.000 0.795 227 P CB -0.073 31.622 31.700 -0.009 0.000 0.775 228 I N -5.703 114.915 120.570 0.080 0.000 3.941 228 I HA 0.494 4.665 4.170 0.002 0.000 0.335 228 I C 0.722 176.916 176.117 0.128 0.000 1.402 228 I CA -0.344 61.013 61.300 0.094 0.000 1.112 228 I CB -0.504 37.556 38.000 0.100 0.000 1.043 228 I HN -0.111 nan 8.210 nan 0.000 0.395 229 G N 1.126 110.019 108.800 0.156 0.000 2.787 229 G HA2 -0.257 3.704 3.960 0.002 0.000 0.685 229 G HA3 -0.257 3.704 3.960 0.002 0.000 0.685 229 G C -1.247 173.869 174.900 0.360 0.000 1.437 229 G CA -0.303 44.918 45.100 0.202 0.000 0.872 229 G HN 0.499 nan 8.290 nan 0.000 0.566 230 W N 2.362 123.741 121.300 0.131 0.000 2.900 230 W HA 0.564 5.225 4.660 0.001 0.000 0.336 230 W C -0.994 175.572 176.519 0.078 0.000 1.064 230 W CA -0.925 56.508 57.345 0.148 0.000 1.237 230 W CB 2.103 31.746 29.460 0.305 0.000 1.391 230 W HN 0.632 nan 8.180 nan 0.000 0.468 231 N N 5.754 124.066 118.700 -0.647 0.000 2.621 231 N HA 0.135 4.877 4.740 0.002 0.000 0.237 231 N C 1.023 176.053 175.510 -0.799 0.000 0.997 231 N CA -0.296 52.439 53.050 -0.525 0.000 0.918 231 N CB 0.712 38.992 38.487 -0.343 0.000 1.122 231 N HN 0.531 nan 8.380 nan 0.000 0.510 232 M N 1.846 121.139 119.600 -0.511 0.000 2.435 232 M HA -0.092 4.389 4.480 0.002 0.000 0.262 232 M C 1.272 177.461 176.300 -0.185 0.000 1.065 232 M CA 1.308 56.462 55.300 -0.243 0.000 1.076 232 M CB -0.276 32.343 32.600 0.032 0.000 1.403 232 M HN 0.250 nan 8.290 nan 0.000 0.454 233 K N -0.149 120.135 120.400 -0.193 0.000 2.387 233 K HA 0.150 4.471 4.320 0.002 0.000 0.198 233 K C -0.668 175.816 176.600 -0.193 0.000 1.022 233 K CA 0.164 56.365 56.287 -0.143 0.000 1.128 233 K CB 0.085 32.531 32.500 -0.089 0.000 0.853 233 K HN 0.203 nan 8.250 nan 0.000 0.523 234 D N 0.893 121.121 120.400 -0.286 0.000 2.462 234 D HA 0.319 4.960 4.640 0.002 0.000 0.245 234 D C 0.027 176.114 176.300 -0.356 0.000 1.122 234 D CA -0.506 53.309 54.000 -0.307 0.000 0.864 234 D CB 1.712 42.346 40.800 -0.276 0.000 1.098 234 D HN 0.143 nan 8.370 nan 0.000 0.541 235 A N 2.813 125.409 122.820 -0.373 0.000 2.251 235 A HA 0.015 4.336 4.320 0.002 0.000 0.209 235 A C 1.935 179.405 177.584 -0.191 0.000 1.187 235 A CA 0.922 52.798 52.037 -0.268 0.000 0.823 235 A CB -0.340 18.522 19.000 -0.229 0.000 0.846 235 A HN 0.571 nan 8.150 nan 0.000 0.486 236 T N 0.198 114.621 114.554 -0.218 0.000 2.821 236 T HA -0.051 4.300 4.350 0.002 0.000 0.267 236 T C -0.238 174.443 174.700 -0.033 0.000 1.046 236 T CA 1.654 63.705 62.100 -0.083 0.000 1.139 236 T CB -0.896 67.945 68.868 -0.045 0.000 0.871 236 T HN 0.318 nan 8.240 nan 0.000 0.454 237 P HA -0.061 nan 4.420 nan 0.000 0.216 237 P C 1.838 179.180 177.300 0.071 0.000 1.150 237 P CA 1.023 64.124 63.100 0.002 0.000 0.843 237 P CB -0.341 31.337 31.700 -0.037 0.000 0.787 238 V N -0.998 118.966 119.914 0.083 0.000 2.488 238 V HA -0.078 4.043 4.120 0.002 0.000 0.246 238 V C 2.056 178.209 176.094 0.098 0.000 1.046 238 V CA 1.951 64.329 62.300 0.130 0.000 1.053 238 V CB -1.391 30.542 31.823 0.183 0.000 0.679 238 V HN 0.054 nan 8.190 nan 0.000 0.458 239 A N 0.469 123.339 122.820 0.083 0.000 1.908 239 A HA -0.208 4.113 4.320 0.002 0.000 0.218 239 A C 2.279 179.906 177.584 0.071 0.000 1.181 239 A CA 2.178 54.268 52.037 0.089 0.000 0.627 239 A CB -0.615 18.451 19.000 0.111 0.000 0.818 239 A HN 0.626 nan 8.150 nan 0.000 0.445 240 K N -0.895 119.542 120.400 0.061 0.000 2.057 240 K HA -0.101 4.220 4.320 0.002 0.000 0.207 240 K C 2.098 178.736 176.600 0.064 0.000 1.049 240 K CA 1.707 58.026 56.287 0.054 0.000 0.931 240 K CB -0.524 32.001 32.500 0.042 0.000 0.714 240 K HN 0.512 nan 8.250 nan 0.000 0.440 241 T N 1.477 116.076 114.554 0.076 0.000 2.708 241 T HA -0.107 4.244 4.350 0.002 0.000 0.266 241 T C 2.131 176.875 174.700 0.073 0.000 1.037 241 T CA 1.270 63.418 62.100 0.081 0.000 1.146 241 T CB -0.270 68.656 68.868 0.096 0.000 0.865 241 T HN -0.056 nan 8.240 nan 0.000 0.435 242 V N 1.076 121.033 119.914 0.072 0.000 2.287 242 V HA -0.227 3.894 4.120 0.002 0.000 0.248 242 V C 2.868 179.002 176.094 0.067 0.000 1.053 242 V CA 1.447 63.787 62.300 0.067 0.000 1.027 242 V CB -0.932 30.933 31.823 0.070 0.000 0.646 242 V HN 0.608 nan 8.190 nan 0.000 0.447 243 C N 0.285 119.625 119.300 0.066 0.000 2.425 243 C HA -0.098 4.363 4.460 0.002 0.000 0.277 243 C C 3.113 178.155 174.990 0.086 0.000 1.280 243 C CA 0.680 59.738 59.018 0.067 0.000 1.744 243 C CB -1.440 26.335 27.740 0.058 0.000 1.989 243 C HN 0.642 nan 8.230 nan 0.000 0.491 244 A N 0.167 123.040 122.820 0.088 0.000 1.908 244 A HA -0.157 4.164 4.320 0.002 0.000 0.218 244 A C 2.110 179.767 177.584 0.121 0.000 1.181 244 A CA 1.606 53.710 52.037 0.113 0.000 0.627 244 A CB -0.583 18.475 19.000 0.097 0.000 0.818 244 A HN 0.634 nan 8.150 nan 0.000 0.445 245 L N -0.951 120.326 121.223 0.090 0.000 2.179 245 L HA -0.046 4.295 4.340 0.002 0.000 0.208 245 L C 2.243 179.154 176.870 0.069 0.000 1.096 245 L CA 0.544 55.430 54.840 0.076 0.000 0.779 245 L CB -0.264 41.830 42.059 0.059 0.000 0.922 245 L HN 0.360 nan 8.230 nan 0.000 0.443 246 L N -0.860 120.404 121.223 0.069 0.000 2.376 246 L HA -0.056 4.285 4.340 0.002 0.000 0.219 246 L C 1.774 178.681 176.870 0.061 0.000 1.133 246 L CA 0.089 54.964 54.840 0.057 0.000 0.816 246 L CB -0.458 41.632 42.059 0.052 0.000 0.933 246 L HN 0.298 nan 8.230 nan 0.000 0.449 247 S N -1.220 114.537 115.700 0.096 0.000 2.640 247 S HA 0.049 4.520 4.470 0.002 0.000 0.262 247 S C 0.683 175.308 174.600 0.042 0.000 1.232 247 S CA -0.539 57.736 58.200 0.125 0.000 0.988 247 S CB 0.684 64.055 63.200 0.284 0.000 1.034 247 S HN 0.114 nan 8.310 nan 0.000 0.569 248 D N -0.704 119.654 120.400 -0.071 0.000 2.328 248 D HA 0.113 4.754 4.640 0.002 0.000 0.221 248 D C 0.375 176.376 176.300 -0.499 0.000 1.072 248 D CA 0.302 54.119 54.000 -0.306 0.000 0.850 248 D CB -0.143 40.392 40.800 -0.442 0.000 0.922 248 D HN 0.664 nan 8.370 nan 0.000 0.516 249 W N 0.055 121.366 121.300 0.018 0.000 3.003 249 W HA 0.118 4.779 4.660 0.002 0.000 0.257 249 W C 0.515 177.047 176.519 0.021 0.000 1.308 249 W CA -0.229 57.128 57.345 0.019 0.000 1.529 249 W CB 0.506 29.978 29.460 0.020 0.000 1.115 249 W HN -0.157 nan 8.180 nan 0.000 0.659 250 L N 2.541 123.848 121.223 0.140 0.000 2.825 250 L HA 0.271 4.612 4.340 0.002 0.000 0.236 250 L C -1.575 175.314 176.870 0.031 0.000 1.301 250 L CA -1.831 53.065 54.840 0.093 0.000 0.977 250 L CB -0.236 41.879 42.059 0.094 0.000 1.300 250 L HN -0.147 nan 8.230 nan 0.000 0.486 251 P HA 0.053 nan 4.420 nan 0.000 0.241 251 P C 0.825 178.117 177.300 -0.014 0.000 1.191 251 P CA 0.439 63.517 63.100 -0.036 0.000 0.771 251 P CB 0.755 32.403 31.700 -0.087 0.000 0.929 252 A N -0.927 121.895 122.820 0.003 0.000 2.564 252 A HA 0.345 4.666 4.320 0.002 0.000 0.279 252 A C 0.375 177.968 177.584 0.015 0.000 1.232 252 A CA 0.061 52.102 52.037 0.007 0.000 0.950 252 A CB -0.278 18.727 19.000 0.009 0.000 1.138 252 A HN 0.020 nan 8.150 nan 0.000 0.526 253 T N 0.472 115.038 114.554 0.020 0.000 2.770 253 T HA 0.606 4.957 4.350 0.002 0.000 0.283 253 T C -0.496 174.215 174.700 0.018 0.000 0.988 253 T CA -0.118 61.996 62.100 0.023 0.000 0.957 253 T CB 1.442 70.331 68.868 0.035 0.000 0.930 253 T HN 0.203 nan 8.240 nan 0.000 0.443 254 T N 0.937 115.498 114.554 0.012 0.000 2.830 254 T HA 0.532 4.884 4.350 0.002 0.000 0.322 254 T C 0.733 175.432 174.700 -0.001 0.000 1.501 254 T CA 0.546 62.653 62.100 0.011 0.000 1.036 254 T CB 0.974 69.850 68.868 0.013 0.000 1.379 254 T HN 1.027 nan 8.240 nan 0.000 0.493 255 G N 2.298 111.098 108.800 -0.001 0.000 2.187 255 G HA2 -0.166 3.795 3.960 0.002 0.000 0.261 255 G HA3 -0.166 3.795 3.960 0.002 0.000 0.261 255 G C -0.127 174.754 174.900 -0.032 0.000 1.000 255 G CA 0.779 45.867 45.100 -0.021 0.000 0.718 255 G HN 0.800 nan 8.290 nan 0.000 0.519 256 D N -0.814 119.569 120.400 -0.028 0.000 2.525 256 D HA 0.745 5.387 4.640 0.002 0.000 0.249 256 D C 0.162 176.416 176.300 -0.078 0.000 1.072 256 D CA -0.593 53.388 54.000 -0.032 0.000 1.067 256 D CB 1.387 42.185 40.800 -0.004 0.000 1.282 256 D HN 0.125 nan 8.370 nan 0.000 0.587 257 I N 1.628 122.139 120.570 -0.099 0.000 2.447 257 I HA 0.306 4.477 4.170 0.002 0.000 0.287 257 I C -0.703 175.254 176.117 -0.268 0.000 1.023 257 I CA -0.725 60.418 61.300 -0.261 0.000 1.083 257 I CB 1.874 39.623 38.000 -0.418 0.000 1.245 257 I HN 0.139 nan 8.210 nan 0.000 0.434 258 I N 6.434 126.857 120.570 -0.246 0.000 2.336 258 I HA 0.243 4.415 4.170 0.002 0.000 0.292 258 I C -0.731 175.255 176.117 -0.217 0.000 0.991 258 I CA -0.320 60.918 61.300 -0.103 0.000 1.227 258 I CB 0.665 38.668 38.000 0.005 0.000 1.366 258 I HN 0.269 nan 8.210 nan 0.000 0.466 259 Y N 5.286 125.585 120.300 -0.001 0.000 2.454 259 Y HA 0.548 5.099 4.550 0.002 0.000 0.345 259 Y C 0.615 176.559 175.900 0.074 0.000 0.970 259 Y CA -0.726 57.358 58.100 -0.026 0.000 1.204 259 Y CB 0.982 39.350 38.460 -0.154 0.000 1.122 259 Y HN 0.623 nan 8.280 nan 0.000 0.514 260 A N 3.096 126.019 122.820 0.172 0.000 3.095 260 A HA 0.290 4.611 4.320 0.002 0.000 0.301 260 A C 0.226 177.958 177.584 0.245 0.000 1.432 260 A CA -0.378 51.801 52.037 0.236 0.000 1.140 260 A CB -0.521 18.606 19.000 0.213 0.000 1.174 260 A HN 0.761 nan 8.150 nan 0.000 0.546 261 D N -0.089 120.435 120.400 0.206 0.000 2.562 261 D HA 0.197 4.838 4.640 0.002 0.000 0.246 261 D C 0.894 177.284 176.300 0.150 0.000 1.347 261 D CA 0.552 54.516 54.000 -0.059 0.000 0.800 261 D CB -0.417 40.509 40.800 0.211 0.000 1.111 261 D HN 0.975 nan 8.370 nan 0.000 0.508 262 G N 0.347 109.379 108.800 0.386 0.000 2.184 262 G HA2 -0.152 3.809 3.960 0.002 0.000 0.264 262 G HA3 -0.152 3.809 3.960 0.002 0.000 0.264 262 G C 1.284 176.304 174.900 0.199 0.000 0.975 262 G CA 0.692 46.030 45.100 0.396 0.000 0.642 262 G HN 1.452 nan 8.290 nan 0.000 0.536 263 G N -0.920 107.975 108.800 0.159 0.000 2.179 263 G HA2 0.087 4.048 3.960 0.002 0.000 0.260 263 G HA3 0.087 4.048 3.960 0.002 0.000 0.260 263 G C 1.787 176.632 174.900 -0.092 0.000 0.977 263 G CA 1.342 46.467 45.100 0.040 0.000 0.641 263 G HN 2.093 nan 8.290 nan 0.000 0.533 264 A N 0.855 123.595 122.820 -0.132 0.000 1.927 264 A HA -0.184 4.137 4.320 0.002 0.000 0.220 264 A C 2.032 179.377 177.584 -0.399 0.000 1.185 264 A CA 2.493 54.275 52.037 -0.426 0.000 0.639 264 A CB -0.873 17.484 19.000 -1.071 0.000 0.820 264 A HN 1.508 nan 8.150 nan 0.000 0.451 265 H N -0.045 118.804 119.070 -0.369 0.000 2.545 265 H HA -0.056 4.501 4.556 0.002 0.000 0.282 265 H C 1.487 176.645 175.328 -0.284 0.000 1.020 265 H CA 1.815 57.667 56.048 -0.327 0.000 1.243 265 H CB -0.944 28.635 29.762 -0.305 0.000 1.377 265 H HN 0.519 nan 8.280 nan 0.000 0.581 266 T N -1.774 112.342 114.554 -0.731 0.000 3.107 266 T HA 0.110 4.461 4.350 0.002 0.000 0.249 266 T C 0.402 174.909 174.700 -0.322 0.000 1.096 266 T CA -0.353 61.395 62.100 -0.586 0.000 1.012 266 T CB 0.225 68.784 68.868 -0.515 0.000 0.977 266 T HN 0.182 nan 8.240 nan 0.000 0.527 267 Q N 0.442 120.074 119.800 -0.280 0.000 2.337 267 Q HA 0.452 4.794 4.340 0.002 0.000 0.270 267 Q C 0.231 176.115 176.000 -0.192 0.000 1.043 267 Q CA -0.675 55.005 55.803 -0.204 0.000 0.794 267 Q CB 2.453 31.082 28.738 -0.182 0.000 1.281 267 Q HN 0.145 nan 8.270 nan 0.000 0.446 268 L N 2.950 124.085 121.223 -0.148 0.000 2.023 268 L HA 0.090 4.431 4.340 0.002 0.000 0.205 268 L C 0.451 177.247 176.870 -0.123 0.000 1.073 268 L CA 1.837 56.601 54.840 -0.127 0.000 0.745 268 L CB 0.125 42.126 42.059 -0.097 0.000 0.900 268 L HN 0.687 nan 8.230 nan 0.000 0.435 269 L N 0.000 121.160 121.223 -0.106 0.000 2.949 269 L HA 0.000 4.341 4.340 0.002 0.000 0.249 269 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 269 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502