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 3b6i_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 1.036 121.459 120.400 0.038 0.000 2.213 3 K HA 0.634 4.955 4.320 0.001 0.000 0.270 3 K C -1.062 175.675 176.600 0.229 0.000 1.002 3 K CA -0.627 55.726 56.287 0.109 0.000 0.868 3 K CB 2.176 34.675 32.500 -0.002 0.000 1.093 3 K HN 0.395 nan 8.250 nan 0.000 0.454 4 V N 4.535 124.574 119.914 0.208 0.000 2.407 4 V HA 0.258 4.379 4.120 0.001 0.000 0.291 4 V C -0.900 175.167 176.094 -0.045 0.000 1.018 4 V CA -0.967 61.381 62.300 0.080 0.000 0.842 4 V CB 1.368 33.196 31.823 0.008 0.000 0.996 4 V HN 0.549 nan 8.190 nan 0.000 0.426 5 L N 6.808 127.847 121.223 -0.307 0.000 2.282 5 L HA 0.626 4.967 4.340 0.001 0.000 0.288 5 L C -0.311 176.357 176.870 -0.336 0.000 1.033 5 L CA 0.101 54.573 54.840 -0.614 0.000 0.807 5 L CB 1.683 43.024 42.059 -1.197 0.000 1.209 5 L HN 0.440 nan 8.230 nan 0.000 0.423 6 V N 6.748 126.541 119.914 -0.202 0.000 2.318 6 V HA 0.339 4.460 4.120 0.001 0.000 0.271 6 V C -0.285 175.792 176.094 -0.029 0.000 1.030 6 V CA -0.446 61.822 62.300 -0.053 0.000 0.844 6 V CB 0.987 32.825 31.823 0.025 0.000 1.015 6 V HN 0.623 nan 8.190 nan 0.000 0.460 7 L N 8.228 129.384 121.223 -0.111 0.000 2.305 7 L HA 0.713 5.054 4.340 0.001 0.000 0.284 7 L C -0.750 176.106 176.870 -0.025 0.000 1.013 7 L CA -0.209 54.528 54.840 -0.172 0.000 0.819 7 L CB 1.110 42.945 42.059 -0.374 0.000 1.227 7 L HN 0.658 nan 8.230 nan 0.000 0.417 8 Y N 3.620 123.849 120.300 -0.119 0.000 2.609 8 Y HA 0.667 5.217 4.550 0.001 0.000 0.342 8 Y C -1.979 173.892 175.900 -0.048 0.000 1.058 8 Y CA -1.506 56.542 58.100 -0.086 0.000 1.055 8 Y CB 1.150 39.602 38.460 -0.015 0.000 1.292 8 Y HN 0.585 nan 8.280 nan 0.000 0.476 9 Y N 1.449 121.716 120.300 -0.056 0.000 2.409 9 Y HA 0.717 5.268 4.550 0.001 0.000 0.343 9 Y C -1.025 174.990 175.900 0.190 0.000 0.973 9 Y CA -0.816 57.244 58.100 -0.067 0.000 1.064 9 Y CB 2.069 40.478 38.460 -0.084 0.000 1.207 9 Y HN 0.871 nan 8.280 nan 0.000 0.452 10 S N 5.978 121.111 115.700 -0.945 0.000 2.546 10 S HA 0.377 4.847 4.470 0.001 0.000 0.272 10 S C -0.068 174.055 174.600 -0.795 0.000 1.140 10 S CA -0.694 57.160 58.200 -0.577 0.000 0.920 10 S CB 1.430 64.625 63.200 -0.008 0.000 1.083 10 S HN 1.003 nan 8.310 nan 0.000 0.476 11 M N 4.037 123.355 119.600 -0.469 0.000 2.557 11 M HA 0.396 4.876 4.480 0.001 0.000 0.262 11 M C -0.017 176.010 176.300 -0.456 0.000 1.168 11 M CA 1.457 56.550 55.300 -0.346 0.000 1.194 11 M CB 0.141 32.489 32.600 -0.420 0.000 1.311 11 M HN 0.803 nan 8.290 nan 0.000 0.489 12 Y N -0.451 119.865 120.300 0.026 0.000 2.584 12 Y HA 0.457 5.008 4.550 0.001 0.000 0.254 12 Y C 1.314 177.190 175.900 -0.040 0.000 1.177 12 Y CA 0.098 58.211 58.100 0.022 0.000 1.216 12 Y CB 0.569 39.092 38.460 0.104 0.000 1.172 12 Y HN 0.493 nan 8.280 nan 0.000 0.529 13 G N -0.377 108.453 108.800 0.051 0.000 2.217 13 G HA2 -0.383 3.577 3.960 0.001 0.000 0.246 13 G HA3 -0.383 3.577 3.960 0.001 0.000 0.246 13 G C 0.710 175.549 174.900 -0.101 0.000 0.990 13 G CA 0.737 45.806 45.100 -0.051 0.000 0.627 13 G HN 0.529 nan 8.290 nan 0.000 0.522 14 H N 0.256 119.342 119.070 0.027 0.000 2.321 14 H HA 0.136 4.693 4.556 0.001 0.000 0.300 14 H C 2.715 178.050 175.328 0.011 0.000 1.087 14 H CA 1.627 57.688 56.048 0.021 0.000 1.319 14 H CB -0.078 29.709 29.762 0.042 0.000 1.379 14 H HN 0.390 nan 8.280 nan 0.000 0.501 15 I N 0.835 121.489 120.570 0.140 0.000 2.315 15 I HA -0.194 3.977 4.170 0.001 0.000 0.248 15 I C 2.370 178.426 176.117 -0.101 0.000 1.117 15 I CA 1.210 62.574 61.300 0.106 0.000 1.404 15 I CB -0.851 37.208 38.000 0.099 0.000 1.071 15 I HN 0.454 nan 8.210 nan 0.000 0.419 16 E N 0.777 120.824 120.200 -0.255 0.000 2.058 16 E HA -0.224 4.127 4.350 0.001 0.000 0.194 16 E C 2.019 178.426 176.600 -0.322 0.000 0.997 16 E CA 2.142 58.219 56.400 -0.537 0.000 0.801 16 E CB 0.134 29.683 29.700 -0.252 0.000 0.746 16 E HN 0.376 nan 8.360 nan 0.000 0.450 17 T N 1.207 115.661 114.554 -0.167 0.000 2.708 17 T HA -0.158 4.193 4.350 0.001 0.000 0.266 17 T C 1.841 176.470 174.700 -0.118 0.000 1.037 17 T CA 1.478 63.505 62.100 -0.122 0.000 1.146 17 T CB -0.094 68.722 68.868 -0.087 0.000 0.865 17 T HN 0.189 nan 8.240 nan 0.000 0.435 18 M N 1.140 120.698 119.600 -0.071 0.000 2.108 18 M HA -0.018 4.462 4.480 0.001 0.000 0.261 18 M C 2.818 178.938 176.300 -0.300 0.000 1.066 18 M CA 1.424 56.656 55.300 -0.114 0.000 1.107 18 M CB -1.387 31.258 32.600 0.074 0.000 1.356 18 M HN 0.325 nan 8.290 nan 0.000 0.406 19 A N 0.208 122.906 122.820 -0.204 0.000 1.902 19 A HA -0.153 4.167 4.320 0.001 0.000 0.217 19 A C 2.255 179.699 177.584 -0.233 0.000 1.181 19 A CA 1.258 53.160 52.037 -0.224 0.000 0.623 19 A CB -0.442 18.385 19.000 -0.289 0.000 0.818 19 A HN 0.341 nan 8.150 nan 0.000 0.443 20 R N -0.242 120.133 120.500 -0.209 0.000 2.092 20 R HA -0.037 4.304 4.340 0.001 0.000 0.231 20 R C 2.369 178.587 176.300 -0.137 0.000 1.119 20 R CA 1.361 57.374 56.100 -0.144 0.000 0.970 20 R CB -1.197 29.033 30.300 -0.117 0.000 0.864 20 R HN 0.534 nan 8.270 nan 0.000 0.440 21 A N 0.754 123.477 122.820 -0.161 0.000 1.898 21 A HA -0.091 4.229 4.320 0.001 0.000 0.216 21 A C 2.495 179.974 177.584 -0.175 0.000 1.181 21 A CA 1.427 53.377 52.037 -0.145 0.000 0.620 21 A CB -0.592 18.327 19.000 -0.136 0.000 0.819 21 A HN 0.081 nan 8.150 nan 0.000 0.442 22 V N 0.001 119.747 119.914 -0.281 0.000 2.287 22 V HA -0.297 3.824 4.120 0.001 0.000 0.248 22 V C 3.071 179.064 176.094 -0.169 0.000 1.053 22 V CA 2.102 64.230 62.300 -0.287 0.000 1.027 22 V CB -1.279 30.239 31.823 -0.508 0.000 0.646 22 V HN 0.622 nan 8.190 nan 0.000 0.447 23 A N -0.630 122.105 122.820 -0.142 0.000 1.933 23 A HA -0.256 4.065 4.320 0.001 0.000 0.218 23 A C 2.154 179.697 177.584 -0.069 0.000 1.175 23 A CA 1.923 53.909 52.037 -0.086 0.000 0.628 23 A CB -0.493 18.468 19.000 -0.066 0.000 0.814 23 A HN 0.643 nan 8.150 nan 0.000 0.444 24 E N -0.699 119.456 120.200 -0.074 0.000 2.038 24 E HA -0.168 4.182 4.350 0.001 0.000 0.195 24 E C 2.192 178.764 176.600 -0.047 0.000 1.000 24 E CA 0.982 57.350 56.400 -0.053 0.000 0.803 24 E CB -0.449 29.219 29.700 -0.053 0.000 0.750 24 E HN 0.609 nan 8.360 nan 0.000 0.448 25 G N 1.097 109.861 108.800 -0.060 0.000 2.446 25 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 25 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 25 G C 1.706 176.573 174.900 -0.055 0.000 1.168 25 G CA 1.027 46.095 45.100 -0.052 0.000 0.771 25 G HN 0.363 nan 8.290 nan 0.000 0.551 26 A N 1.223 124.004 122.820 -0.065 0.000 1.933 26 A HA -0.041 4.279 4.320 0.001 0.000 0.218 26 A C 2.712 180.273 177.584 -0.038 0.000 1.175 26 A CA 2.572 54.575 52.037 -0.057 0.000 0.628 26 A CB -0.705 18.262 19.000 -0.057 0.000 0.814 26 A HN 0.790 nan 8.150 nan 0.000 0.444 27 S N -0.439 115.242 115.700 -0.032 0.000 2.447 27 S HA -0.099 4.372 4.470 0.001 0.000 0.233 27 S C 1.602 176.193 174.600 -0.016 0.000 1.006 27 S CA 1.090 59.278 58.200 -0.020 0.000 0.957 27 S CB -0.186 63.003 63.200 -0.018 0.000 0.773 27 S HN 0.432 nan 8.310 nan 0.000 0.507 28 K N 1.398 121.787 120.400 -0.017 0.000 2.280 28 K HA 0.145 4.466 4.320 0.001 0.000 0.202 28 K C 0.386 176.982 176.600 -0.008 0.000 1.047 28 K CA 0.264 56.546 56.287 -0.009 0.000 0.942 28 K CB -0.859 31.639 32.500 -0.004 0.000 0.739 28 K HN 0.371 nan 8.250 nan 0.000 0.457 29 V N 3.884 123.789 119.914 -0.014 0.000 2.405 29 V HA 0.005 4.126 4.120 0.001 0.000 0.264 29 V C -0.050 176.038 176.094 -0.010 0.000 1.048 29 V CA -0.684 61.608 62.300 -0.014 0.000 0.966 29 V CB 0.651 32.458 31.823 -0.027 0.000 1.015 29 V HN 0.112 nan 8.190 nan 0.000 0.477 30 D N 4.069 124.466 120.400 -0.006 0.000 2.443 30 D HA 0.347 4.987 4.640 0.001 0.000 0.239 30 D C 1.298 177.595 176.300 -0.006 0.000 1.136 30 D CA 1.376 55.374 54.000 -0.004 0.000 0.879 30 D CB 1.190 41.989 40.800 -0.002 0.000 1.195 30 D HN 0.871 nan 8.370 nan 0.000 0.443 31 G N 0.837 109.634 108.800 -0.005 0.000 2.179 31 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 31 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 31 G C 0.418 175.315 174.900 -0.005 0.000 0.977 31 G CA 0.330 45.427 45.100 -0.005 0.000 0.641 31 G HN 0.849 nan 8.290 nan 0.000 0.533 32 A N 0.351 123.168 122.820 -0.006 0.000 2.276 32 A HA 0.653 4.973 4.320 0.001 0.000 0.300 32 A C 0.241 177.830 177.584 0.008 0.000 1.235 32 A CA 0.296 52.332 52.037 -0.002 0.000 0.867 32 A CB 0.518 19.512 19.000 -0.012 0.000 1.137 32 A HN 0.530 nan 8.150 nan 0.000 0.527 33 E N 2.904 123.117 120.200 0.022 0.000 2.115 33 E HA 0.474 4.824 4.350 0.001 0.000 0.282 33 E C -1.292 175.345 176.600 0.062 0.000 0.987 33 E CA -0.347 56.074 56.400 0.035 0.000 0.797 33 E CB 0.892 30.612 29.700 0.033 0.000 1.086 33 E HN 0.394 nan 8.360 nan 0.000 0.397 34 V N 5.105 125.046 119.914 0.045 0.000 2.459 34 V HA 0.396 4.516 4.120 0.001 0.000 0.295 34 V C -0.345 175.774 176.094 0.042 0.000 1.029 34 V CA -0.756 61.565 62.300 0.035 0.000 0.874 34 V CB 1.679 33.502 31.823 0.000 0.000 0.985 34 V HN 0.484 nan 8.190 nan 0.000 0.438 35 V N 5.038 124.971 119.914 0.032 0.000 2.709 35 V HA 0.529 4.650 4.120 0.001 0.000 0.308 35 V C -0.499 175.569 176.094 -0.042 0.000 1.062 35 V CA -0.650 61.665 62.300 0.025 0.000 0.901 35 V CB 2.349 34.240 31.823 0.113 0.000 1.003 35 V HN 0.592 nan 8.190 nan 0.000 0.425 36 V N 5.008 124.920 119.914 -0.004 0.000 2.384 36 V HA 0.586 4.707 4.120 0.001 0.000 0.287 36 V C -0.098 176.020 176.094 0.040 0.000 1.020 36 V CA -0.649 61.670 62.300 0.033 0.000 0.850 36 V CB 1.512 33.377 31.823 0.070 0.000 0.987 36 V HN 0.859 nan 8.190 nan 0.000 0.436 37 K N 4.114 124.513 120.400 -0.003 0.000 2.482 37 K HA 0.685 5.006 4.320 0.001 0.000 0.257 37 K C -0.860 175.567 176.600 -0.288 0.000 0.969 37 K CA -1.054 55.176 56.287 -0.094 0.000 0.842 37 K CB 3.388 35.814 32.500 -0.124 0.000 1.359 37 K HN 0.782 nan 8.250 nan 0.000 0.441 38 R N -0.639 119.595 120.500 -0.444 0.000 2.732 38 R HA 0.541 4.882 4.340 0.001 0.000 0.278 38 R C 0.052 176.046 176.300 -0.510 0.000 0.976 38 R CA -0.874 54.763 56.100 -0.772 0.000 0.963 38 R CB 0.937 30.709 30.300 -0.880 0.000 1.150 38 R HN 0.376 nan 8.270 nan 0.000 0.478 39 V N -1.491 118.110 119.914 -0.521 0.000 3.003 39 V HA 0.401 4.521 4.120 0.001 0.000 0.305 39 V C -2.265 173.720 176.094 -0.183 0.000 1.078 39 V CA -2.140 59.873 62.300 -0.479 0.000 1.083 39 V CB 0.140 31.634 31.823 -0.549 0.000 1.039 39 V HN 0.702 nan 8.190 nan 0.000 0.481 40 P HA 0.197 nan 4.420 nan 0.000 0.268 40 P C -0.494 176.780 177.300 -0.043 0.000 1.205 40 P CA 0.082 63.160 63.100 -0.036 0.000 0.771 40 P CB 0.335 32.048 31.700 0.021 0.000 0.858 41 E N 1.230 121.386 120.200 -0.073 0.000 2.384 41 E HA 0.063 4.413 4.350 0.001 0.000 0.266 41 E C 0.770 177.314 176.600 -0.093 0.000 1.012 41 E CA 0.397 56.743 56.400 -0.090 0.000 0.901 41 E CB 0.197 29.735 29.700 -0.271 0.000 0.967 41 E HN 0.504 nan 8.360 nan 0.000 0.435 42 T N 1.025 115.523 114.554 -0.093 0.000 2.990 42 T HA 0.222 4.573 4.350 0.001 0.000 0.249 42 T C 1.035 175.715 174.700 -0.033 0.000 1.039 42 T CA -0.233 61.827 62.100 -0.066 0.000 1.036 42 T CB 0.009 68.829 68.868 -0.081 0.000 0.994 42 T HN 0.384 nan 8.240 nan 0.000 0.489 43 M N 2.721 122.317 119.600 -0.006 0.000 2.249 43 M HA 0.259 4.739 4.480 0.001 0.000 0.340 43 M C -2.308 174.013 176.300 0.035 0.000 1.166 43 M CA -1.703 53.625 55.300 0.047 0.000 1.115 43 M CB 0.102 32.793 32.600 0.152 0.000 1.606 43 M HN -0.024 nan 8.290 nan 0.000 0.448 44 P HA 0.051 nan 4.420 nan 0.000 0.265 44 P C -2.162 175.181 177.300 0.071 0.000 1.193 44 P CA -0.839 62.285 63.100 0.039 0.000 0.765 44 P CB -0.048 31.676 31.700 0.040 0.000 0.823 45 P HA -0.246 nan 4.420 nan 0.000 0.216 45 P C 1.614 178.993 177.300 0.132 0.000 1.150 45 P CA 1.550 64.693 63.100 0.072 0.000 0.843 45 P CB -0.224 31.493 31.700 0.028 0.000 0.787 46 Q N -0.216 119.638 119.800 0.090 0.000 2.119 46 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 46 Q C 2.110 178.165 176.000 0.092 0.000 0.972 46 Q CA 1.558 57.410 55.803 0.082 0.000 0.847 46 Q CB -1.452 27.318 28.738 0.053 0.000 0.903 46 Q HN 0.294 nan 8.270 nan 0.000 0.433 47 L N -0.217 121.066 121.223 0.101 0.000 2.109 47 L HA -0.064 4.276 4.340 0.001 0.000 0.207 47 L C 2.519 179.462 176.870 0.121 0.000 1.086 47 L CA 1.058 55.955 54.840 0.094 0.000 0.760 47 L CB -0.471 41.638 42.059 0.084 0.000 0.910 47 L HN 0.077 nan 8.230 nan 0.000 0.437 48 F N 1.304 121.262 119.950 0.013 0.000 2.069 48 F HA -0.280 4.247 4.527 0.001 0.000 0.298 48 F C 2.379 178.185 175.800 0.010 0.000 1.113 48 F CA 1.986 59.987 58.000 0.002 0.000 1.214 48 F CB -0.014 38.984 39.000 -0.003 0.000 0.978 48 F HN 0.002 nan 8.300 nan 0.000 0.474 49 E N 0.219 120.508 120.200 0.150 0.000 2.051 49 E HA -0.236 4.114 4.350 0.001 0.000 0.192 49 E C 2.181 178.776 176.600 -0.008 0.000 0.991 49 E CA 1.502 57.935 56.400 0.055 0.000 0.799 49 E CB -0.295 29.472 29.700 0.111 0.000 0.748 49 E HN 0.336 nan 8.360 nan 0.000 0.449 50 K N 0.109 120.519 120.400 0.018 0.000 2.147 50 K HA -0.086 4.235 4.320 0.001 0.000 0.205 50 K C 1.731 178.331 176.600 0.000 0.000 1.049 50 K CA 1.211 57.506 56.287 0.014 0.000 0.936 50 K CB -0.073 32.443 32.500 0.027 0.000 0.722 50 K HN 0.142 nan 8.250 nan 0.000 0.446 51 A N 0.170 122.976 122.820 -0.023 0.000 2.235 51 A HA 0.163 4.483 4.320 0.001 0.000 0.208 51 A C 1.183 178.791 177.584 0.040 0.000 1.172 51 A CA 0.829 52.870 52.037 0.005 0.000 0.786 51 A CB -0.392 18.607 19.000 -0.002 0.000 0.804 51 A HN 0.532 nan 8.150 nan 0.000 0.479 52 G N -1.255 107.517 108.800 -0.046 0.000 2.160 52 G HA2 -0.012 3.948 3.960 0.001 0.000 0.244 52 G HA3 -0.012 3.948 3.960 0.001 0.000 0.244 52 G C 0.661 175.528 174.900 -0.055 0.000 1.022 52 G CA 0.289 45.389 45.100 0.000 0.000 0.741 52 G HN 1.363 nan 8.290 nan 0.000 0.508 53 G N -0.564 107.886 108.800 -0.584 0.000 2.554 53 G HA2 0.421 4.381 3.960 0.001 0.000 0.238 53 G HA3 0.421 4.381 3.960 0.001 0.000 0.238 53 G C 0.180 174.791 174.900 -0.482 0.000 1.259 53 G CA 0.269 44.651 45.100 -1.198 0.000 0.843 53 G HN 0.577 nan 8.290 nan 0.000 0.582 54 K N 0.520 120.829 120.400 -0.152 0.000 2.211 54 K HA 0.337 4.658 4.320 0.001 0.000 0.275 54 K C 0.712 177.465 176.600 0.254 0.000 1.024 54 K CA -0.496 55.842 56.287 0.084 0.000 0.887 54 K CB 0.524 33.057 32.500 0.055 0.000 1.084 54 K HN 0.585 nan 8.250 nan 0.000 0.463 55 T N 1.693 116.366 114.554 0.200 0.000 2.930 55 T HA 0.142 4.493 4.350 0.001 0.000 0.306 55 T C -0.132 174.621 174.700 0.088 0.000 1.045 55 T CA -0.449 61.740 62.100 0.149 0.000 1.134 55 T CB 0.908 69.836 68.868 0.100 0.000 0.961 55 T HN 0.589 nan 8.240 nan 0.000 0.545 56 Q N 0.765 120.599 119.800 0.057 0.000 2.347 56 Q HA 0.391 4.731 4.340 0.001 0.000 0.271 56 Q C 1.067 177.090 176.000 0.039 0.000 1.064 56 Q CA -0.744 55.095 55.803 0.059 0.000 0.800 56 Q CB 2.146 30.940 28.738 0.094 0.000 1.304 56 Q HN 0.929 nan 8.270 nan 0.000 0.438 57 T N -1.708 112.873 114.554 0.045 0.000 2.951 57 T HA 0.103 4.454 4.350 0.001 0.000 0.268 57 T C 0.964 175.684 174.700 0.034 0.000 1.073 57 T CA 0.396 62.515 62.100 0.031 0.000 1.134 57 T CB 0.033 68.916 68.868 0.026 0.000 0.884 57 T HN 0.598 nan 8.240 nan 0.000 0.479 58 A N 3.476 126.335 122.820 0.065 0.000 2.531 58 A HA 0.456 4.777 4.320 0.001 0.000 0.236 58 A C -2.139 175.446 177.584 0.002 0.000 1.062 58 A CA -1.145 50.929 52.037 0.062 0.000 0.760 58 A CB -0.349 18.749 19.000 0.162 0.000 0.995 58 A HN 0.322 nan 8.150 nan 0.000 0.501 59 P HA 0.219 nan 4.420 nan 0.000 0.269 59 P C -0.589 176.677 177.300 -0.056 0.000 1.215 59 P CA -0.214 62.875 63.100 -0.018 0.000 0.780 59 P CB 0.479 32.180 31.700 0.001 0.000 0.898 60 V N 2.133 122.016 119.914 -0.052 0.000 2.461 60 V HA 0.389 4.510 4.120 0.001 0.000 0.275 60 V C 0.775 176.852 176.094 -0.029 0.000 1.047 60 V CA -0.444 61.813 62.300 -0.072 0.000 0.955 60 V CB 0.417 32.211 31.823 -0.049 0.000 0.988 60 V HN 0.672 nan 8.190 nan 0.000 0.471 61 A N 4.237 127.021 122.820 -0.061 0.000 2.351 61 A HA 0.638 4.959 4.320 0.001 0.000 0.257 61 A C 0.627 178.349 177.584 0.230 0.000 1.087 61 A CA -0.008 52.055 52.037 0.043 0.000 0.798 61 A CB 0.405 19.373 19.000 -0.054 0.000 1.033 61 A HN 0.977 nan 8.150 nan 0.000 0.488 62 T N -0.637 114.063 114.554 0.243 0.000 2.928 62 T HA 0.525 4.876 4.350 0.001 0.000 0.284 62 T C -2.147 172.714 174.700 0.269 0.000 1.008 62 T CA -1.695 60.548 62.100 0.238 0.000 1.057 62 T CB 1.324 70.260 68.868 0.113 0.000 1.018 62 T HN 0.281 nan 8.240 nan 0.000 0.493 63 P HA -0.092 nan 4.420 nan 0.000 0.216 63 P C 1.474 178.772 177.300 -0.002 0.000 1.150 63 P CA 1.017 63.957 63.100 -0.266 0.000 0.837 63 P CB 0.052 31.483 31.700 -0.448 0.000 0.786 64 Q N -0.025 119.789 119.800 0.023 0.000 2.124 64 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 64 Q C 1.987 178.041 176.000 0.091 0.000 0.977 64 Q CA 1.559 57.391 55.803 0.050 0.000 0.850 64 Q CB -1.033 27.727 28.738 0.037 0.000 0.901 64 Q HN 0.548 nan 8.270 nan 0.000 0.429 65 E N -0.119 120.158 120.200 0.129 0.000 2.418 65 E HA -0.138 4.213 4.350 0.001 0.000 0.197 65 E C 1.153 177.912 176.600 0.264 0.000 1.026 65 E CA 0.325 56.826 56.400 0.168 0.000 0.862 65 E CB -0.163 29.651 29.700 0.189 0.000 0.799 65 E HN 0.188 nan 8.360 nan 0.000 0.518 66 L N 1.407 122.774 121.223 0.240 0.000 2.191 66 L HA -0.112 4.229 4.340 0.001 0.000 0.212 66 L C 2.516 179.531 176.870 0.242 0.000 1.103 66 L CA 1.703 56.700 54.840 0.260 0.000 0.769 66 L CB -0.638 41.538 42.059 0.195 0.000 0.908 66 L HN 0.316 nan 8.230 nan 0.000 0.438 67 A N -0.954 121.956 122.820 0.149 0.000 2.125 67 A HA -0.176 4.145 4.320 0.001 0.000 0.219 67 A C 1.776 179.386 177.584 0.044 0.000 1.156 67 A CA 1.562 53.654 52.037 0.093 0.000 0.671 67 A CB -0.469 18.570 19.000 0.064 0.000 0.794 67 A HN 0.394 nan 8.150 nan 0.000 0.459 68 D N -1.734 118.663 120.400 -0.004 0.000 2.347 68 D HA 0.070 4.710 4.640 0.001 0.000 0.215 68 D C -0.290 175.764 176.300 -0.410 0.000 0.976 68 D CA 0.641 54.496 54.000 -0.242 0.000 0.884 68 D CB -0.060 40.488 40.800 -0.419 0.000 0.915 68 D HN 0.559 nan 8.370 nan 0.000 0.526 69 Y N 0.486 120.788 120.300 0.003 0.000 2.457 69 Y HA 0.206 4.757 4.550 0.001 0.000 0.333 69 Y C 1.377 177.273 175.900 -0.006 0.000 1.119 69 Y CA -0.843 57.252 58.100 -0.008 0.000 1.143 69 Y CB 1.379 39.825 38.460 -0.024 0.000 1.230 69 Y HN -0.280 nan 8.280 nan 0.000 0.469 70 D N 0.987 121.470 120.400 0.138 0.000 2.305 70 D HA 0.202 4.843 4.640 0.001 0.000 0.206 70 D C -0.026 176.312 176.300 0.064 0.000 0.974 70 D CA 0.640 54.683 54.000 0.072 0.000 0.871 70 D CB 0.522 41.343 40.800 0.036 0.000 0.947 70 D HN 0.459 nan 8.370 nan 0.000 0.516 71 A N 0.572 123.439 122.820 0.078 0.000 2.520 71 A HA 0.653 4.974 4.320 0.001 0.000 0.298 71 A C -1.199 176.371 177.584 -0.023 0.000 1.051 71 A CA -0.569 51.484 52.037 0.027 0.000 0.690 71 A CB 1.471 20.470 19.000 -0.002 0.000 1.281 71 A HN 0.011 nan 8.150 nan 0.000 0.402 72 I N 2.481 123.007 120.570 -0.075 0.000 2.466 72 I HA 0.404 4.575 4.170 0.001 0.000 0.289 72 I C -0.914 175.021 176.117 -0.304 0.000 1.026 72 I CA -0.299 60.815 61.300 -0.311 0.000 1.078 72 I CB 1.931 39.622 38.000 -0.514 0.000 1.249 72 I HN 0.500 nan 8.210 nan 0.000 0.429 73 I N 6.040 126.454 120.570 -0.259 0.000 2.328 73 I HA 0.342 4.513 4.170 0.001 0.000 0.287 73 I C -0.843 175.278 176.117 0.006 0.000 1.012 73 I CA -0.392 60.921 61.300 0.022 0.000 1.195 73 I CB 0.654 38.737 38.000 0.139 0.000 1.350 73 I HN 0.318 nan 8.210 nan 0.000 0.464 74 F N 3.914 123.953 119.950 0.149 0.000 2.411 74 F HA 0.589 5.116 4.527 0.001 0.000 0.350 74 F C 1.021 176.582 175.800 -0.400 0.000 1.114 74 F CA -0.490 57.495 58.000 -0.025 0.000 1.135 74 F CB 1.552 40.548 39.000 -0.007 0.000 1.120 74 F HN 0.398 nan 8.300 nan 0.000 0.495 75 G N 1.063 109.537 108.800 -0.543 0.000 2.470 75 G HA2 0.547 4.508 3.960 0.001 0.000 0.320 75 G HA3 0.547 4.508 3.960 0.001 0.000 0.320 75 G C -1.311 173.343 174.900 -0.411 0.000 1.245 75 G CA -0.601 43.687 45.100 -1.353 0.000 0.935 75 G HN 0.629 nan 8.290 nan 0.000 0.476 76 T N 2.773 117.151 114.554 -0.293 0.000 2.956 76 T HA 0.698 5.049 4.350 0.001 0.000 0.312 76 T C -2.905 171.787 174.700 -0.012 0.000 1.151 76 T CA -1.411 60.665 62.100 -0.040 0.000 1.024 76 T CB 2.560 71.425 68.868 -0.005 0.000 1.140 76 T HN 0.335 nan 8.240 nan 0.000 0.473 77 P HA 0.241 nan 4.420 nan 0.000 0.274 77 P C -0.157 177.152 177.300 0.014 0.000 1.246 77 P CA -0.142 62.989 63.100 0.051 0.000 0.795 77 P CB 0.428 32.188 31.700 0.100 0.000 1.006 78 T N 1.850 116.392 114.554 -0.021 0.000 2.913 78 T HA 0.208 4.559 4.350 0.001 0.000 0.297 78 T C 0.055 174.693 174.700 -0.103 0.000 1.029 78 T CA -0.411 61.658 62.100 -0.051 0.000 1.104 78 T CB -0.277 68.561 68.868 -0.050 0.000 0.964 78 T HN 0.209 nan 8.240 nan 0.000 0.532 79 R N 3.997 124.424 120.500 -0.122 0.000 2.407 79 R HA 0.219 4.560 4.340 0.001 0.000 0.298 79 R C -0.676 175.541 176.300 -0.137 0.000 1.166 79 R CA -0.601 55.339 56.100 -0.267 0.000 1.006 79 R CB 0.037 30.229 30.300 -0.180 0.000 1.145 79 R HN 0.812 nan 8.270 nan 0.000 0.538 80 F N 1.371 121.318 119.950 -0.006 0.000 3.027 80 F HA -0.260 4.267 4.527 0.001 0.000 0.276 80 F C 1.322 177.107 175.800 -0.024 0.000 0.967 80 F CA 1.307 59.299 58.000 -0.014 0.000 0.929 80 F CB -2.000 36.993 39.000 -0.013 0.000 0.873 80 F HN 0.919 nan 8.300 nan 0.000 0.787 81 G N -0.619 108.233 108.800 0.086 0.000 2.162 81 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 81 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 81 G C 0.205 175.105 174.900 -0.000 0.000 0.976 81 G CA 0.282 45.402 45.100 0.032 0.000 0.655 81 G HN 0.680 nan 8.290 nan 0.000 0.533 82 N N -0.511 118.192 118.700 0.005 0.000 2.545 82 N HA 0.686 5.427 4.740 0.001 0.000 0.289 82 N C 0.818 176.305 175.510 -0.039 0.000 1.279 82 N CA -0.643 52.393 53.050 -0.023 0.000 0.824 82 N CB 0.858 39.342 38.487 -0.005 0.000 1.395 82 N HN 0.429 nan 8.380 nan 0.000 0.526 83 M N 0.057 119.626 119.600 -0.051 0.000 2.219 83 M HA 0.190 4.670 4.480 0.001 0.000 0.307 83 M C 0.382 176.654 176.300 -0.046 0.000 1.116 83 M CA -0.203 55.068 55.300 -0.048 0.000 1.181 83 M CB 0.191 32.758 32.600 -0.056 0.000 1.410 83 M HN 0.420 nan 8.290 nan 0.000 0.454 84 S N 0.987 116.661 115.700 -0.044 0.000 2.593 84 S HA 0.351 4.822 4.470 0.001 0.000 0.269 84 S C 1.163 175.688 174.600 -0.125 0.000 1.334 84 S CA -0.459 57.690 58.200 -0.085 0.000 1.015 84 S CB 0.899 64.038 63.200 -0.101 0.000 0.912 84 S HN 0.915 nan 8.310 nan 0.000 0.541 85 G N 0.981 109.700 108.800 -0.135 0.000 2.469 85 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 85 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 85 G C 1.238 176.035 174.900 -0.172 0.000 1.136 85 G CA 0.997 46.023 45.100 -0.123 0.000 0.759 85 G HN 0.745 nan 8.290 nan 0.000 0.562 86 Q N -0.834 118.765 119.800 -0.335 0.000 2.050 86 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 86 Q C 2.410 178.296 176.000 -0.190 0.000 0.980 86 Q CA 1.633 57.200 55.803 -0.393 0.000 0.840 86 Q CB -0.346 27.810 28.738 -0.971 0.000 0.898 86 Q HN 0.493 nan 8.270 nan 0.000 0.424 87 M N 0.033 119.536 119.600 -0.163 0.000 2.132 87 M HA -0.085 4.396 4.480 0.001 0.000 0.263 87 M C 1.891 178.220 176.300 0.047 0.000 1.065 87 M CA 1.549 56.844 55.300 -0.008 0.000 1.122 87 M CB -0.057 32.545 32.600 0.005 0.000 1.365 87 M HN -0.043 nan 8.290 nan 0.000 0.411 88 R N -0.512 119.977 120.500 -0.017 0.000 2.073 88 R HA -0.079 4.262 4.340 0.001 0.000 0.234 88 R C 1.890 178.193 176.300 0.005 0.000 1.134 88 R CA 2.502 58.592 56.100 -0.015 0.000 0.952 88 R CB -1.220 29.054 30.300 -0.043 0.000 0.850 88 R HN 0.461 nan 8.270 nan 0.000 0.433 89 T N 0.534 115.087 114.554 -0.002 0.000 2.684 89 T HA -0.160 4.191 4.350 0.001 0.000 0.267 89 T C 1.455 176.181 174.700 0.044 0.000 1.036 89 T CA 1.607 63.708 62.100 0.003 0.000 1.148 89 T CB -0.481 68.378 68.868 -0.016 0.000 0.863 89 T HN 0.266 nan 8.240 nan 0.000 0.436 90 F N 1.535 121.457 119.950 -0.047 0.000 2.095 90 F HA -0.046 4.482 4.527 0.001 0.000 0.298 90 F C 1.965 177.774 175.800 0.014 0.000 1.104 90 F CA 1.239 59.230 58.000 -0.014 0.000 1.232 90 F CB -0.387 38.608 39.000 -0.008 0.000 0.987 90 F HN 0.043 nan 8.300 nan 0.000 0.475 91 L N -0.129 121.199 121.223 0.175 0.000 2.191 91 L HA -0.214 4.127 4.340 0.001 0.000 0.212 91 L C 1.710 178.578 176.870 -0.004 0.000 1.103 91 L CA 1.159 56.051 54.840 0.088 0.000 0.769 91 L CB -0.789 41.324 42.059 0.090 0.000 0.908 91 L HN 0.077 nan 8.230 nan 0.000 0.438 92 D N -0.210 120.169 120.400 -0.035 0.000 2.350 92 D HA -0.151 4.490 4.640 0.001 0.000 0.216 92 D C 1.802 178.055 176.300 -0.079 0.000 0.968 92 D CA 0.878 54.841 54.000 -0.062 0.000 0.894 92 D CB -0.008 40.755 40.800 -0.061 0.000 0.909 92 D HN 0.427 nan 8.370 nan 0.000 0.520 93 Q N -0.593 119.129 119.800 -0.129 0.000 2.320 93 Q HA 0.046 4.386 4.340 0.001 0.000 0.201 93 Q C 0.906 176.830 176.000 -0.127 0.000 0.910 93 Q CA 0.341 56.050 55.803 -0.156 0.000 0.946 93 Q CB 0.358 28.948 28.738 -0.247 0.000 1.062 93 Q HN 0.236 nan 8.270 nan 0.000 0.503 94 T N -4.316 110.212 114.554 -0.043 0.000 3.206 94 T HA 0.170 4.521 4.350 0.001 0.000 0.253 94 T C 1.546 176.380 174.700 0.224 0.000 1.042 94 T CA 0.229 62.383 62.100 0.090 0.000 0.931 94 T CB 0.509 69.486 68.868 0.182 0.000 1.029 94 T HN 0.228 nan 8.240 nan 0.000 0.564 95 G N 1.681 110.549 108.800 0.113 0.000 2.422 95 G HA2 0.031 3.992 3.960 0.001 0.000 0.218 95 G HA3 0.031 3.992 3.960 0.001 0.000 0.218 95 G C 1.489 176.531 174.900 0.235 0.000 1.146 95 G CA 0.471 45.651 45.100 0.134 0.000 0.769 95 G HN 0.600 nan 8.290 nan 0.000 0.547 96 G N 1.035 109.930 108.800 0.158 0.000 2.421 96 G HA2 -0.161 3.800 3.960 0.001 0.000 0.216 96 G HA3 -0.161 3.800 3.960 0.001 0.000 0.216 96 G C 1.792 176.797 174.900 0.174 0.000 1.171 96 G CA 0.767 45.952 45.100 0.140 0.000 0.775 96 G HN 0.416 nan 8.290 nan 0.000 0.543 97 L N -1.267 120.081 121.223 0.208 0.000 2.042 97 L HA -0.087 4.253 4.340 0.001 0.000 0.210 97 L C 2.631 179.701 176.870 0.334 0.000 1.076 97 L CA 1.524 56.508 54.840 0.239 0.000 0.749 97 L CB -0.494 41.703 42.059 0.229 0.000 0.893 97 L HN 0.463 nan 8.230 nan 0.000 0.432 98 W N 1.059 122.512 121.300 0.253 0.000 2.335 98 W HA -0.246 4.414 4.660 -0.001 0.000 0.311 98 W C 2.533 179.089 176.519 0.063 0.000 1.213 98 W CA 1.961 59.361 57.345 0.092 0.000 1.274 98 W CB -0.119 29.248 29.460 -0.156 0.000 1.148 98 W HN 0.096 nan 8.180 nan 0.000 0.498 99 A N -0.293 122.647 122.820 0.201 0.000 2.015 99 A HA -0.152 4.169 4.320 0.001 0.000 0.219 99 A C 1.982 179.478 177.584 -0.147 0.000 1.163 99 A CA 2.053 54.077 52.037 -0.023 0.000 0.646 99 A CB -1.242 17.878 19.000 0.199 0.000 0.806 99 A HN 0.374 nan 8.150 nan 0.000 0.448 100 S N -1.966 113.701 115.700 -0.054 0.000 2.575 100 S HA 0.384 4.855 4.470 0.001 0.000 0.215 100 S C 1.325 175.879 174.600 -0.077 0.000 0.966 100 S CA 0.954 59.122 58.200 -0.053 0.000 0.911 100 S CB -0.342 62.861 63.200 0.005 0.000 0.780 100 S HN 1.856 nan 8.310 nan 0.000 0.514 101 G N 1.001 109.728 108.800 -0.120 0.000 2.198 101 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 101 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 101 G C 0.917 175.865 174.900 0.079 0.000 1.025 101 G CA 0.206 45.270 45.100 -0.059 0.000 0.769 101 G HN 1.165 nan 8.290 nan 0.000 0.507 102 A N -0.832 122.050 122.820 0.102 0.000 2.015 102 A HA 0.310 4.631 4.320 0.001 0.000 0.219 102 A C 2.193 179.855 177.584 0.129 0.000 1.163 102 A CA 1.623 53.723 52.037 0.104 0.000 0.646 102 A CB -0.119 18.938 19.000 0.096 0.000 0.806 102 A HN 0.869 nan 8.150 nan 0.000 0.448 103 L N -2.126 119.204 121.223 0.178 0.000 2.640 103 L HA 0.190 4.531 4.340 0.001 0.000 0.230 103 L C 0.449 177.412 176.870 0.155 0.000 1.123 103 L CA -0.508 54.416 54.840 0.140 0.000 0.900 103 L CB -0.269 41.816 42.059 0.044 0.000 1.146 103 L HN 0.402 nan 8.230 nan 0.000 0.484 104 Y N 1.473 121.823 120.300 0.083 0.000 2.721 104 Y HA 0.206 4.757 4.550 0.001 0.000 0.329 104 Y C 1.483 177.408 175.900 0.041 0.000 1.211 104 Y CA 1.143 59.276 58.100 0.056 0.000 1.512 104 Y CB 0.656 39.119 38.460 0.004 0.000 1.249 104 Y HN 0.268 nan 8.280 nan 0.000 0.549 105 G N 3.767 112.388 108.800 -0.299 0.000 2.184 105 G HA2 -0.316 3.644 3.960 0.001 0.000 0.264 105 G HA3 -0.316 3.644 3.960 0.001 0.000 0.264 105 G C 0.327 175.206 174.900 -0.034 0.000 0.975 105 G CA 0.271 45.303 45.100 -0.113 0.000 0.642 105 G HN 0.579 nan 8.290 nan 0.000 0.536 106 K N 0.070 120.467 120.400 -0.005 0.000 2.258 106 K HA 0.538 4.859 4.320 0.001 0.000 0.264 106 K C 0.873 177.480 176.600 0.012 0.000 1.007 106 K CA -0.484 55.817 56.287 0.024 0.000 0.941 106 K CB 0.768 33.305 32.500 0.062 0.000 0.966 106 K HN 0.221 nan 8.250 nan 0.000 0.480 107 L N 1.803 123.036 121.223 0.016 0.000 2.397 107 L HA 0.313 4.653 4.340 0.001 0.000 0.271 107 L C 0.089 177.000 176.870 0.068 0.000 1.148 107 L CA -0.360 54.487 54.840 0.011 0.000 0.825 107 L CB 1.003 43.051 42.059 -0.018 0.000 1.117 107 L HN 0.697 nan 8.230 nan 0.000 0.456 108 A N 2.638 125.515 122.820 0.095 0.000 2.414 108 A HA 0.783 5.104 4.320 0.001 0.000 0.306 108 A C -0.733 176.984 177.584 0.223 0.000 1.054 108 A CA -0.396 51.781 52.037 0.233 0.000 0.724 108 A CB 2.093 21.279 19.000 0.309 0.000 1.267 108 A HN 0.551 nan 8.150 nan 0.000 0.418 109 S N -0.029 115.877 115.700 0.344 0.000 2.579 109 S HA 0.758 5.228 4.470 0.001 0.000 0.272 109 S C -1.556 173.344 174.600 0.501 0.000 1.141 109 S CA -0.336 58.091 58.200 0.378 0.000 0.843 109 S CB 1.642 65.005 63.200 0.272 0.000 1.122 109 S HN 1.193 nan 8.310 nan 0.000 0.468 110 V N 3.675 123.898 119.914 0.514 0.000 2.841 110 V HA 0.737 4.857 4.120 0.001 0.000 0.310 110 V C -1.065 175.274 176.094 0.409 0.000 1.090 110 V CA -0.763 61.785 62.300 0.414 0.000 0.930 110 V CB 1.457 33.449 31.823 0.281 0.000 1.014 110 V HN 0.829 nan 8.190 nan 0.000 0.425 111 F N 1.196 121.243 119.950 0.162 0.000 2.603 111 F HA 0.948 5.475 4.527 0.001 0.000 0.317 111 F C -0.181 175.668 175.800 0.082 0.000 1.066 111 F CA -0.622 57.440 58.000 0.103 0.000 0.941 111 F CB 2.028 41.077 39.000 0.082 0.000 1.291 111 F HN 0.480 nan 8.300 nan 0.000 0.472 112 S N 0.367 116.159 115.700 0.154 0.000 2.851 112 S HA 0.830 5.300 4.470 0.001 0.000 0.313 112 S C -1.494 173.160 174.600 0.090 0.000 1.163 112 S CA -0.363 57.858 58.200 0.035 0.000 0.850 112 S CB 1.702 64.902 63.200 0.000 0.000 1.245 112 S HN 1.091 nan 8.310 nan 0.000 0.558 113 S N 0.287 116.011 115.700 0.039 0.000 2.535 113 S HA 0.688 5.159 4.470 0.001 0.000 0.272 113 S C -1.230 173.360 174.600 -0.018 0.000 1.149 113 S CA -0.014 58.203 58.200 0.027 0.000 0.888 113 S CB 1.184 64.415 63.200 0.052 0.000 1.110 113 S HN 1.199 nan 8.310 nan 0.000 0.463 114 T N 0.502 115.028 114.554 -0.046 0.000 2.841 114 T HA 0.675 5.026 4.350 0.001 0.000 0.296 114 T C 1.148 175.789 174.700 -0.099 0.000 1.166 114 T CA -0.166 61.897 62.100 -0.062 0.000 1.007 114 T CB 0.973 69.819 68.868 -0.037 0.000 1.253 114 T HN 0.819 nan 8.240 nan 0.000 0.511 115 G N 0.270 109.014 108.800 -0.093 0.000 2.394 115 G HA2 0.132 4.092 3.960 0.001 0.000 0.214 115 G HA3 0.132 4.092 3.960 0.001 0.000 0.214 115 G C 1.117 175.975 174.900 -0.070 0.000 1.176 115 G CA 1.218 46.255 45.100 -0.104 0.000 0.786 115 G HN 1.326 nan 8.290 nan 0.000 0.533 116 T N -4.217 110.312 114.554 -0.042 0.000 3.337 116 T HA 0.498 4.849 4.350 0.001 0.000 0.299 116 T C 1.398 176.090 174.700 -0.014 0.000 0.998 116 T CA 0.648 62.732 62.100 -0.025 0.000 0.948 116 T CB 0.634 69.493 68.868 -0.015 0.000 1.170 116 T HN 1.428 nan 8.240 nan 0.000 0.508 117 G N 1.087 109.878 108.800 -0.016 0.000 2.420 117 G HA2 -0.098 3.863 3.960 0.001 0.000 0.221 117 G HA3 -0.098 3.863 3.960 0.001 0.000 0.221 117 G C 0.636 175.537 174.900 0.002 0.000 1.117 117 G CA -0.210 44.887 45.100 -0.006 0.000 0.657 117 G HN 1.183 nan 8.290 nan 0.000 0.512 118 G N -0.103 108.701 108.800 0.007 0.000 2.343 118 G HA2 0.527 4.487 3.960 0.001 0.000 0.254 118 G HA3 0.527 4.487 3.960 0.001 0.000 0.254 118 G C 1.409 176.320 174.900 0.017 0.000 1.277 118 G CA 1.782 46.892 45.100 0.017 0.000 0.909 118 G HN 2.054 nan 8.290 nan 0.000 0.502 119 G N 1.799 110.607 108.800 0.013 0.000 2.195 119 G HA2 -0.308 3.652 3.960 0.001 0.000 0.224 119 G HA3 -0.308 3.652 3.960 0.001 0.000 0.224 119 G C 1.211 176.103 174.900 -0.013 0.000 0.990 119 G CA 0.892 45.995 45.100 0.005 0.000 0.639 119 G HN 1.038 nan 8.290 nan 0.000 0.514 120 Q N 0.224 120.021 119.800 -0.004 0.000 2.170 120 Q HA 0.048 4.388 4.340 0.001 0.000 0.203 120 Q C 1.928 177.924 176.000 -0.007 0.000 0.976 120 Q CA 1.703 57.504 55.803 -0.004 0.000 0.858 120 Q CB -0.326 28.418 28.738 0.010 0.000 0.907 120 Q HN 0.645 nan 8.270 nan 0.000 0.433 121 E N 0.652 120.858 120.200 0.009 0.000 2.046 121 E HA -0.138 4.213 4.350 0.001 0.000 0.190 121 E C 2.319 178.806 176.600 -0.189 0.000 0.982 121 E CA 0.920 57.320 56.400 0.001 0.000 0.800 121 E CB 0.043 29.800 29.700 0.095 0.000 0.756 121 E HN 0.376 nan 8.360 nan 0.000 0.449 122 Q N 0.318 120.037 119.800 -0.135 0.000 2.124 122 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 122 Q C 2.289 178.189 176.000 -0.168 0.000 0.977 122 Q CA 1.422 57.132 55.803 -0.155 0.000 0.850 122 Q CB -0.597 28.092 28.738 -0.081 0.000 0.901 122 Q HN 0.283 nan 8.270 nan 0.000 0.429 123 T N 1.660 116.136 114.554 -0.129 0.000 2.684 123 T HA -0.099 4.251 4.350 0.001 0.000 0.267 123 T C 2.066 176.648 174.700 -0.196 0.000 1.036 123 T CA 1.080 63.105 62.100 -0.124 0.000 1.148 123 T CB -0.203 68.617 68.868 -0.080 0.000 0.863 123 T HN 0.191 nan 8.240 nan 0.000 0.436 124 I N 1.613 122.025 120.570 -0.264 0.000 2.163 124 I HA -0.178 3.993 4.170 0.001 0.000 0.240 124 I C 2.995 178.636 176.117 -0.794 0.000 1.081 124 I CA 1.643 62.686 61.300 -0.428 0.000 1.353 124 I CB -0.695 37.079 38.000 -0.376 0.000 1.054 124 I HN 0.394 nan 8.210 nan 0.000 0.407 125 T N -1.759 112.282 114.554 -0.856 0.000 2.904 125 T HA -0.122 4.229 4.350 0.001 0.000 0.267 125 T C 1.963 176.473 174.700 -0.316 0.000 1.059 125 T CA 1.196 62.773 62.100 -0.872 0.000 1.137 125 T CB -0.654 67.775 68.868 -0.732 0.000 0.879 125 T HN 0.439 nan 8.240 nan 0.000 0.467 126 S N 1.153 116.710 115.700 -0.237 0.000 2.423 126 S HA -0.107 4.363 4.470 0.001 0.000 0.231 126 S C 2.079 176.636 174.600 -0.072 0.000 1.014 126 S CA 1.268 59.402 58.200 -0.109 0.000 0.965 126 S CB -1.309 61.834 63.200 -0.095 0.000 0.785 126 S HN 0.548 nan 8.310 nan 0.000 0.495 127 T N 0.812 115.296 114.554 -0.116 0.000 2.857 127 T HA -0.025 4.326 4.350 0.001 0.000 0.266 127 T C 1.258 175.999 174.700 0.067 0.000 1.048 127 T CA 1.072 63.127 62.100 -0.075 0.000 1.139 127 T CB -0.406 68.394 68.868 -0.113 0.000 0.874 127 T HN 0.504 nan 8.240 nan 0.000 0.455 128 W N 2.092 123.358 121.300 -0.058 0.000 2.325 128 W HA -0.118 4.542 4.660 0.001 0.000 0.299 128 W C 2.580 179.100 176.519 0.001 0.000 1.215 128 W CA 0.703 58.034 57.345 -0.023 0.000 1.244 128 W CB -1.812 27.644 29.460 -0.007 0.000 1.140 128 W HN 0.270 nan 8.180 nan 0.000 0.523 129 T N -0.286 114.413 114.554 0.241 0.000 2.635 129 T HA -0.227 4.124 4.350 0.001 0.000 0.267 129 T C 1.734 176.561 174.700 0.211 0.000 1.040 129 T CA 2.705 64.923 62.100 0.196 0.000 1.156 129 T CB -0.802 68.134 68.868 0.113 0.000 0.863 129 T HN 0.065 nan 8.240 nan 0.000 0.430 130 T N 2.072 116.675 114.554 0.083 0.000 2.746 130 T HA -0.020 4.331 4.350 0.001 0.000 0.267 130 T C 1.873 176.673 174.700 0.167 0.000 1.039 130 T CA 0.694 62.817 62.100 0.039 0.000 1.142 130 T CB -0.386 68.453 68.868 -0.049 0.000 0.866 130 T HN 0.057 nan 8.240 nan 0.000 0.444 131 L N 1.341 122.631 121.223 0.112 0.000 2.079 131 L HA -0.028 4.313 4.340 0.001 0.000 0.210 131 L C 2.785 179.762 176.870 0.178 0.000 1.081 131 L CA 1.585 56.501 54.840 0.128 0.000 0.752 131 L CB -1.452 40.651 42.059 0.073 0.000 0.896 131 L HN 0.240 nan 8.230 nan 0.000 0.433 132 A N -1.713 121.207 122.820 0.167 0.000 1.933 132 A HA -0.214 4.107 4.320 0.001 0.000 0.218 132 A C 2.206 179.877 177.584 0.145 0.000 1.175 132 A CA 1.316 53.421 52.037 0.114 0.000 0.628 132 A CB -0.781 18.275 19.000 0.094 0.000 0.814 132 A HN 0.537 nan 8.150 nan 0.000 0.444 133 H N -1.528 117.612 119.070 0.116 0.000 2.421 133 H HA -0.116 4.441 4.556 0.001 0.000 0.298 133 H C 1.344 176.837 175.328 0.274 0.000 1.087 133 H CA 1.534 57.673 56.048 0.151 0.000 1.330 133 H CB -0.066 29.709 29.762 0.021 0.000 1.388 133 H HN 0.597 nan 8.280 nan 0.000 0.526 134 H N -0.294 118.998 119.070 0.371 0.000 2.547 134 H HA 0.027 4.584 4.556 0.002 0.000 0.266 134 H C 1.313 176.711 175.328 0.117 0.000 0.988 134 H CA 0.743 56.983 56.048 0.320 0.000 1.147 134 H CB 0.335 30.246 29.762 0.249 0.000 1.365 134 H HN 0.581 nan 8.280 nan 0.000 0.589 135 G N 1.322 110.173 108.800 0.086 0.000 2.160 135 G HA2 -0.297 3.664 3.960 0.001 0.000 0.251 135 G HA3 -0.297 3.664 3.960 0.001 0.000 0.251 135 G C 0.347 174.989 174.900 -0.431 0.000 1.008 135 G CA 0.268 45.155 45.100 -0.355 0.000 0.724 135 G HN 0.252 nan 8.290 nan 0.000 0.514 136 M N 0.096 119.627 119.600 -0.114 0.000 2.238 136 M HA 0.360 4.841 4.480 0.001 0.000 0.347 136 M C 0.854 177.086 176.300 -0.113 0.000 1.173 136 M CA -0.286 54.968 55.300 -0.077 0.000 1.147 136 M CB 1.241 33.875 32.600 0.056 0.000 1.547 136 M HN -0.090 nan 8.290 nan 0.000 0.455 137 V N 4.564 124.414 119.914 -0.106 0.000 2.470 137 V HA 0.171 4.292 4.120 0.001 0.000 0.276 137 V C 0.187 176.216 176.094 -0.108 0.000 1.040 137 V CA -0.085 62.150 62.300 -0.109 0.000 1.008 137 V CB 0.313 32.084 31.823 -0.087 0.000 0.990 137 V HN 0.601 nan 8.190 nan 0.000 0.477 138 I N 5.525 125.984 120.570 -0.186 0.000 2.342 138 I HA 0.289 4.460 4.170 0.001 0.000 0.291 138 I C -0.275 175.679 176.117 -0.272 0.000 1.010 138 I CA -0.250 60.859 61.300 -0.318 0.000 1.308 138 I CB 1.549 39.164 38.000 -0.643 0.000 1.400 138 I HN 0.289 nan 8.210 nan 0.000 0.488 139 V N 8.717 128.548 119.914 -0.138 0.000 2.304 139 V HA 0.318 4.438 4.120 0.001 0.000 0.278 139 V C -2.004 174.181 176.094 0.152 0.000 1.018 139 V CA -1.491 60.820 62.300 0.018 0.000 0.814 139 V CB 0.780 32.638 31.823 0.058 0.000 1.021 139 V HN 0.589 nan 8.190 nan 0.000 0.440 140 P HA 0.392 nan 4.420 nan 0.000 0.277 140 P C 0.761 178.229 177.300 0.281 0.000 1.271 140 P CA -0.404 62.900 63.100 0.339 0.000 0.795 140 P CB 1.535 33.439 31.700 0.340 0.000 1.101 141 I N -4.445 116.245 120.570 0.201 0.000 4.070 141 I HA 0.313 4.484 4.170 0.001 0.000 0.328 141 I C 1.087 177.170 176.117 -0.057 0.000 1.298 141 I CA 0.116 61.469 61.300 0.087 0.000 1.173 141 I CB -0.520 37.571 38.000 0.152 0.000 1.051 141 I HN 0.499 nan 8.210 nan 0.000 0.409 142 G N 2.447 111.204 108.800 -0.072 0.000 2.582 142 G HA2 -0.356 3.604 3.960 0.001 0.000 0.288 142 G HA3 -0.356 3.604 3.960 0.001 0.000 0.288 142 G C -0.224 174.467 174.900 -0.348 0.000 1.247 142 G CA 0.860 45.896 45.100 -0.107 0.000 0.972 142 G HN 0.483 nan 8.290 nan 0.000 0.557 143 Y N 1.345 121.560 120.300 -0.142 0.000 2.713 143 Y HA 0.554 5.104 4.550 0.001 0.000 0.269 143 Y C 2.125 177.951 175.900 -0.124 0.000 1.106 143 Y CA 0.714 58.688 58.100 -0.211 0.000 1.174 143 Y CB 0.215 38.536 38.460 -0.231 0.000 1.186 143 Y HN 0.751 nan 8.280 nan 0.000 0.555 144 A N 0.520 123.251 122.820 -0.149 0.000 1.969 144 A HA 0.147 4.468 4.320 0.001 0.000 0.218 144 A C 1.603 178.938 177.584 -0.414 0.000 1.169 144 A CA 0.960 52.826 52.037 -0.285 0.000 0.635 144 A CB -0.512 18.204 19.000 -0.474 0.000 0.810 144 A HN 0.306 nan 8.150 nan 0.000 0.445 145 A N 0.111 122.622 122.820 -0.516 0.000 2.350 145 A HA 0.421 4.741 4.320 0.001 0.000 0.293 145 A C 0.899 178.424 177.584 -0.100 0.000 1.231 145 A CA -0.455 51.355 52.037 -0.379 0.000 0.883 145 A CB 0.202 18.999 19.000 -0.338 0.000 1.133 145 A HN 0.330 nan 8.150 nan 0.000 0.533 146 Q N 1.906 121.718 119.800 0.019 0.000 2.234 146 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 146 Q C 1.205 177.335 176.000 0.216 0.000 0.980 146 Q CA 1.856 57.797 55.803 0.231 0.000 0.869 146 Q CB -0.206 28.599 28.738 0.110 0.000 0.912 146 Q HN 0.923 nan 8.270 nan 0.000 0.436 147 E N 0.356 120.590 120.200 0.058 0.000 2.267 147 E HA -0.116 4.235 4.350 0.001 0.000 0.197 147 E C 1.796 178.393 176.600 -0.005 0.000 0.998 147 E CA 0.478 56.895 56.400 0.029 0.000 0.830 147 E CB -0.258 29.437 29.700 -0.009 0.000 0.751 147 E HN 0.312 nan 8.360 nan 0.000 0.491 148 L N -0.642 120.523 121.223 -0.097 0.000 2.362 148 L HA -0.089 4.252 4.340 0.001 0.000 0.219 148 L C 1.292 178.027 176.870 -0.225 0.000 1.134 148 L CA 0.656 55.359 54.840 -0.227 0.000 0.807 148 L CB -0.180 41.623 42.059 -0.427 0.000 0.927 148 L HN 0.163 nan 8.230 nan 0.000 0.447 149 F N -1.108 118.878 119.950 0.060 0.000 2.743 149 F HA 0.015 4.543 4.527 0.001 0.000 0.297 149 F C 1.095 176.906 175.800 0.018 0.000 1.131 149 F CA -0.191 57.834 58.000 0.043 0.000 1.426 149 F CB 0.009 39.019 39.000 0.018 0.000 1.116 149 F HN -0.043 nan 8.300 nan 0.000 0.583 150 D N 0.891 121.380 120.400 0.148 0.000 2.336 150 D HA 0.132 4.772 4.640 0.001 0.000 0.249 150 D C 0.546 176.877 176.300 0.052 0.000 1.213 150 D CA 0.087 54.139 54.000 0.087 0.000 0.870 150 D CB 1.281 42.118 40.800 0.062 0.000 1.076 150 D HN 0.068 nan 8.370 nan 0.000 0.483 151 V N 1.794 121.737 119.914 0.049 0.000 3.121 151 V HA 0.165 4.286 4.120 0.001 0.000 0.344 151 V C 1.364 177.472 176.094 0.023 0.000 1.390 151 V CA 0.401 62.720 62.300 0.031 0.000 1.177 151 V CB -0.326 31.516 31.823 0.032 0.000 1.163 151 V HN 0.454 nan 8.190 nan 0.000 0.484 152 S N 0.449 116.163 115.700 0.023 0.000 2.446 152 S HA 0.082 4.553 4.470 0.001 0.000 0.225 152 S C 0.818 175.425 174.600 0.012 0.000 1.016 152 S CA 0.430 58.640 58.200 0.017 0.000 0.943 152 S CB -0.274 62.936 63.200 0.017 0.000 0.786 152 S HN 0.925 nan 8.310 nan 0.000 0.508 153 Q N 0.122 119.929 119.800 0.012 0.000 2.423 153 Q HA 0.683 5.024 4.340 0.001 0.000 0.278 153 Q C -1.317 174.687 176.000 0.007 0.000 1.097 153 Q CA -1.136 54.672 55.803 0.008 0.000 0.809 153 Q CB 1.919 30.662 28.738 0.008 0.000 1.391 153 Q HN -0.020 nan 8.270 nan 0.000 0.428 154 V N 2.635 122.552 119.914 0.004 0.000 2.493 154 V HA 0.117 4.238 4.120 0.001 0.000 0.292 154 V C -0.102 175.993 176.094 0.002 0.000 1.016 154 V CA 0.627 62.928 62.300 0.002 0.000 1.097 154 V CB -0.816 31.008 31.823 0.001 0.000 0.947 154 V HN 0.854 nan 8.190 nan 0.000 0.479 155 R N 3.591 124.090 120.500 -0.001 0.000 2.594 155 R HA 0.689 5.030 4.340 0.001 0.000 0.265 155 R C -0.117 176.177 176.300 -0.009 0.000 1.070 155 R CA -0.466 55.632 56.100 -0.003 0.000 0.909 155 R CB 1.020 31.317 30.300 -0.004 0.000 1.243 155 R HN 0.643 nan 8.270 nan 0.000 0.455 156 G N 0.259 109.056 108.800 -0.005 0.000 2.553 156 G HA2 0.535 4.495 3.960 0.001 0.000 0.278 156 G HA3 0.535 4.495 3.960 0.001 0.000 0.278 156 G C 0.130 175.016 174.900 -0.023 0.000 1.349 156 G CA -0.523 44.573 45.100 -0.006 0.000 1.037 156 G HN 1.296 nan 8.290 nan 0.000 0.508 157 G N -1.891 106.893 108.800 -0.026 0.000 3.225 157 G HA2 0.475 4.436 3.960 0.001 0.000 0.686 157 G HA3 0.475 4.436 3.960 0.001 0.000 0.686 157 G C -0.271 174.551 174.900 -0.130 0.000 1.105 157 G CA 0.378 45.439 45.100 -0.065 0.000 0.831 157 G HN 1.984 nan 8.290 nan 0.000 0.578 158 T N 0.206 114.653 114.554 -0.179 0.000 2.865 158 T HA 0.850 5.201 4.350 0.001 0.000 0.294 158 T C -1.770 172.632 174.700 -0.497 0.000 1.119 158 T CA -0.880 61.017 62.100 -0.339 0.000 1.007 158 T CB 3.003 71.717 68.868 -0.257 0.000 1.225 158 T HN 0.351 nan 8.240 nan 0.000 0.515 159 P HA -0.036 nan 4.420 nan 0.000 0.228 159 P C 0.577 177.695 177.300 -0.303 0.000 1.151 159 P CA 0.866 63.536 63.100 -0.716 0.000 0.770 159 P CB -0.243 30.985 31.700 -0.787 0.000 0.786 160 Y N 0.158 120.476 120.300 0.030 0.000 2.475 160 Y HA 0.417 4.968 4.550 0.002 0.000 0.289 160 Y C 1.744 177.784 175.900 0.235 0.000 1.121 160 Y CA 0.231 58.443 58.100 0.187 0.000 1.257 160 Y CB -0.483 37.890 38.460 -0.145 0.000 1.026 160 Y HN -0.008 nan 8.280 nan 0.000 0.555 161 G N -1.118 107.800 108.800 0.197 0.000 2.347 161 G HA2 0.460 4.421 3.960 0.001 0.000 0.303 161 G HA3 0.460 4.421 3.960 0.001 0.000 0.303 161 G C -1.396 173.583 174.900 0.133 0.000 1.481 161 G CA -0.754 44.476 45.100 0.218 0.000 0.914 161 G HN 0.266 nan 8.290 nan 0.000 0.638 162 A N -0.019 122.895 122.820 0.156 0.000 2.445 162 A HA 0.826 5.147 4.320 0.001 0.000 0.242 162 A C 0.976 178.650 177.584 0.151 0.000 1.075 162 A CA 1.160 53.260 52.037 0.105 0.000 0.777 162 A CB 0.307 19.341 19.000 0.057 0.000 1.013 162 A HN 2.371 nan 8.150 nan 0.000 0.493 163 T N -1.486 113.122 114.554 0.090 0.000 2.864 163 T HA 0.708 5.058 4.350 0.001 0.000 0.299 163 T C -0.452 174.289 174.700 0.069 0.000 1.166 163 T CA -0.164 61.996 62.100 0.099 0.000 1.007 163 T CB 1.750 70.653 68.868 0.058 0.000 1.219 163 T HN 1.022 nan 8.240 nan 0.000 0.506 164 T N 0.629 115.226 114.554 0.072 0.000 2.907 164 T HA 0.689 5.040 4.350 0.001 0.000 0.292 164 T C -1.163 173.546 174.700 0.015 0.000 1.043 164 T CA -0.887 61.244 62.100 0.052 0.000 1.003 164 T CB 0.848 69.769 68.868 0.088 0.000 1.084 164 T HN 0.657 nan 8.240 nan 0.000 0.483 165 I N 3.772 124.344 120.570 0.002 0.000 2.330 165 I HA 0.424 4.594 4.170 0.001 0.000 0.289 165 I C 1.101 177.180 176.117 -0.062 0.000 1.001 165 I CA -0.755 60.525 61.300 -0.033 0.000 1.193 165 I CB 1.659 39.647 38.000 -0.019 0.000 1.345 165 I HN 0.831 nan 8.210 nan 0.000 0.461 166 A N 4.894 127.608 122.820 -0.177 0.000 2.178 166 A HA 0.508 4.829 4.320 0.001 0.000 0.211 166 A C 1.124 178.608 177.584 -0.166 0.000 1.157 166 A CA 0.493 52.317 52.037 -0.355 0.000 0.780 166 A CB -0.317 18.147 19.000 -0.895 0.000 0.828 166 A HN 1.029 nan 8.150 nan 0.000 0.476 167 G N -2.377 106.360 108.800 -0.106 0.000 2.716 167 G HA2 0.173 4.133 3.960 0.001 0.000 0.686 167 G HA3 0.173 4.133 3.960 0.001 0.000 0.686 167 G C 0.925 175.775 174.900 -0.084 0.000 1.337 167 G CA -0.272 44.787 45.100 -0.068 0.000 0.829 167 G HN 1.170 nan 8.290 nan 0.000 0.599 168 G N 0.327 109.091 108.800 -0.059 0.000 2.505 168 G HA2 -0.126 3.835 3.960 0.001 0.000 0.220 168 G HA3 -0.126 3.835 3.960 0.001 0.000 0.220 168 G C 1.277 176.131 174.900 -0.076 0.000 1.145 168 G CA 2.005 47.071 45.100 -0.057 0.000 0.761 168 G HN 1.497 nan 8.290 nan 0.000 0.571 169 D N -1.070 119.284 120.400 -0.076 0.000 2.340 169 D HA 0.256 4.897 4.640 0.001 0.000 0.217 169 D C 1.625 177.849 176.300 -0.128 0.000 1.081 169 D CA 0.472 54.414 54.000 -0.097 0.000 0.842 169 D CB -0.481 40.276 40.800 -0.070 0.000 0.934 169 D HN 0.547 nan 8.370 nan 0.000 0.511 170 G N 0.619 109.348 108.800 -0.119 0.000 2.162 170 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 170 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 170 G C 1.119 176.063 174.900 0.073 0.000 0.976 170 G CA 0.859 45.908 45.100 -0.085 0.000 0.655 170 G HN 0.678 nan 8.290 nan 0.000 0.533 171 S N -0.761 114.951 115.700 0.020 0.000 2.527 171 S HA 0.256 4.726 4.470 0.001 0.000 0.222 171 S C 1.174 175.817 174.600 0.071 0.000 0.985 171 S CA 0.368 58.588 58.200 0.034 0.000 0.921 171 S CB 0.233 63.430 63.200 -0.006 0.000 0.772 171 S HN 0.645 nan 8.310 nan 0.000 0.529 172 R N 1.522 122.080 120.500 0.096 0.000 2.594 172 R HA 0.344 4.685 4.340 0.001 0.000 0.272 172 R C -0.090 176.313 176.300 0.171 0.000 1.074 172 R CA -0.089 56.068 56.100 0.095 0.000 1.105 172 R CB 0.290 30.623 30.300 0.056 0.000 1.008 172 R HN 0.343 nan 8.270 nan 0.000 0.472 173 Q N 1.802 121.655 119.800 0.088 0.000 2.301 173 Q HA 0.359 4.699 4.340 0.001 0.000 0.267 173 Q C -2.270 173.772 176.000 0.070 0.000 1.035 173 Q CA -2.316 53.523 55.803 0.060 0.000 0.856 173 Q CB 1.475 30.210 28.738 -0.005 0.000 1.337 173 Q HN 0.346 nan 8.270 nan 0.000 0.450 174 P HA -0.043 nan 4.420 nan 0.000 0.262 174 P C -0.298 177.015 177.300 0.021 0.000 1.182 174 P CA 0.361 63.491 63.100 0.051 0.000 0.761 174 P CB 0.474 32.195 31.700 0.035 0.000 0.795 175 S N 2.703 118.415 115.700 0.019 0.000 2.624 175 S HA 0.092 4.563 4.470 0.001 0.000 0.263 175 S C 1.252 175.853 174.600 0.002 0.000 1.287 175 S CA -0.458 57.748 58.200 0.009 0.000 0.990 175 S CB 0.661 63.867 63.200 0.009 0.000 0.950 175 S HN 0.320 nan 8.310 nan 0.000 0.561 176 Q N 1.004 120.804 119.800 0.000 0.000 2.096 176 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 176 Q C 2.053 178.052 176.000 -0.001 0.000 0.982 176 Q CA 2.036 57.838 55.803 -0.002 0.000 0.850 176 Q CB -0.643 28.095 28.738 -0.001 0.000 0.901 176 Q HN 0.867 nan 8.270 nan 0.000 0.422 177 E N 0.488 120.688 120.200 0.001 0.000 2.072 177 E HA -0.165 4.186 4.350 0.001 0.000 0.191 177 E C 2.000 178.598 176.600 -0.004 0.000 0.985 177 E CA 0.784 57.184 56.400 -0.000 0.000 0.801 177 E CB 0.010 29.710 29.700 0.001 0.000 0.750 177 E HN 0.473 nan 8.360 nan 0.000 0.452 178 E N 0.773 120.971 120.200 -0.002 0.000 2.051 178 E HA -0.183 4.168 4.350 0.001 0.000 0.192 178 E C 2.222 178.817 176.600 -0.009 0.000 0.991 178 E CA 0.859 57.258 56.400 -0.002 0.000 0.799 178 E CB -0.105 29.601 29.700 0.010 0.000 0.748 178 E HN 0.205 nan 8.360 nan 0.000 0.449 179 L N 0.685 121.901 121.223 -0.013 0.000 2.131 179 L HA -0.165 4.176 4.340 0.001 0.000 0.210 179 L C 2.488 179.345 176.870 -0.021 0.000 1.092 179 L CA 0.724 55.547 54.840 -0.029 0.000 0.759 179 L CB -0.220 41.822 42.059 -0.029 0.000 0.903 179 L HN 0.044 nan 8.230 nan 0.000 0.435 180 S N -0.044 115.654 115.700 -0.004 0.000 2.383 180 S HA -0.077 4.393 4.470 0.001 0.000 0.227 180 S C 1.950 176.574 174.600 0.040 0.000 1.026 180 S CA 1.082 59.291 58.200 0.015 0.000 0.981 180 S CB -0.186 63.021 63.200 0.012 0.000 0.818 180 S HN 0.293 nan 8.310 nan 0.000 0.472 181 I N 1.612 122.195 120.570 0.021 0.000 2.252 181 I HA -0.176 3.994 4.170 0.001 0.000 0.245 181 I C 2.674 178.826 176.117 0.059 0.000 1.102 181 I CA 1.036 62.360 61.300 0.041 0.000 1.385 181 I CB -0.475 37.521 38.000 -0.007 0.000 1.064 181 I HN 0.248 nan 8.210 nan 0.000 0.414 182 A N 0.844 123.656 122.820 -0.014 0.000 1.877 182 A HA -0.214 4.107 4.320 0.001 0.000 0.216 182 A C 2.424 179.951 177.584 -0.094 0.000 1.186 182 A CA 1.539 53.515 52.037 -0.101 0.000 0.620 182 A CB -0.593 18.298 19.000 -0.182 0.000 0.822 182 A HN 0.291 nan 8.150 nan 0.000 0.443 183 R N -2.243 118.230 120.500 -0.045 0.000 2.081 183 R HA -0.169 4.172 4.340 0.001 0.000 0.235 183 R C 2.162 178.465 176.300 0.005 0.000 1.131 183 R CA 1.754 57.835 56.100 -0.032 0.000 0.960 183 R CB -0.522 29.774 30.300 -0.005 0.000 0.856 183 R HN 0.725 nan 8.270 nan 0.000 0.436 184 Y N 1.670 121.955 120.300 -0.025 0.000 2.145 184 Y HA -0.304 4.247 4.550 0.001 0.000 0.286 184 Y C 2.539 178.467 175.900 0.046 0.000 1.145 184 Y CA 2.013 60.116 58.100 0.005 0.000 1.148 184 Y CB -0.348 38.103 38.460 -0.016 0.000 0.981 184 Y HN 0.071 nan 8.280 nan 0.000 0.507 185 Q N -0.251 119.524 119.800 -0.042 0.000 2.096 185 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 185 Q C 2.416 178.359 176.000 -0.096 0.000 0.982 185 Q CA 1.916 57.692 55.803 -0.045 0.000 0.850 185 Q CB -0.689 28.083 28.738 0.057 0.000 0.901 185 Q HN 0.620 nan 8.270 nan 0.000 0.422 186 G N 0.381 109.111 108.800 -0.117 0.000 2.421 186 G HA2 -0.284 3.677 3.960 0.001 0.000 0.216 186 G HA3 -0.284 3.677 3.960 0.001 0.000 0.216 186 G C 1.068 175.897 174.900 -0.118 0.000 1.171 186 G CA 0.926 45.959 45.100 -0.112 0.000 0.775 186 G HN 0.479 nan 8.290 nan 0.000 0.543 187 E N -0.654 119.460 120.200 -0.144 0.000 2.058 187 E HA -0.208 4.143 4.350 0.001 0.000 0.194 187 E C 2.153 178.662 176.600 -0.152 0.000 0.997 187 E CA 1.294 57.615 56.400 -0.131 0.000 0.801 187 E CB -0.300 29.330 29.700 -0.117 0.000 0.746 187 E HN 0.540 nan 8.360 nan 0.000 0.450 188 Y N 1.340 121.374 120.300 -0.443 0.000 2.163 188 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 188 Y C 2.167 177.959 175.900 -0.180 0.000 1.136 188 Y CA 1.075 58.943 58.100 -0.385 0.000 1.147 188 Y CB -0.406 37.654 38.460 -0.668 0.000 0.987 188 Y HN -0.192 nan 8.280 nan 0.000 0.509 189 V N 0.546 120.313 119.914 -0.246 0.000 2.295 189 V HA -0.319 3.802 4.120 0.001 0.000 0.246 189 V C 2.706 178.687 176.094 -0.188 0.000 1.049 189 V CA 1.890 64.049 62.300 -0.234 0.000 1.024 189 V CB -1.646 30.131 31.823 -0.077 0.000 0.648 189 V HN 0.553 nan 8.190 nan 0.000 0.447 190 A N 0.498 123.238 122.820 -0.133 0.000 1.933 190 A HA -0.099 4.221 4.320 0.001 0.000 0.218 190 A C 2.421 179.945 177.584 -0.101 0.000 1.175 190 A CA 1.963 53.945 52.037 -0.092 0.000 0.628 190 A CB -1.239 17.721 19.000 -0.066 0.000 0.814 190 A HN 0.533 nan 8.150 nan 0.000 0.444 191 G N -0.146 108.579 108.800 -0.126 0.000 2.446 191 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 191 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 191 G C 1.471 176.291 174.900 -0.134 0.000 1.168 191 G CA 1.244 46.280 45.100 -0.107 0.000 0.771 191 G HN 0.462 nan 8.290 nan 0.000 0.551 192 L N 1.524 122.608 121.223 -0.231 0.000 2.042 192 L HA 0.099 4.440 4.340 0.001 0.000 0.210 192 L C 3.086 179.881 176.870 -0.125 0.000 1.076 192 L CA 2.106 56.818 54.840 -0.213 0.000 0.749 192 L CB -0.922 40.936 42.059 -0.336 0.000 0.893 192 L HN 0.260 nan 8.230 nan 0.000 0.432 193 A N -1.310 121.445 122.820 -0.109 0.000 1.908 193 A HA -0.163 4.158 4.320 0.001 0.000 0.218 193 A C 2.270 179.829 177.584 -0.042 0.000 1.181 193 A CA 2.100 54.101 52.037 -0.060 0.000 0.627 193 A CB -1.053 17.922 19.000 -0.042 0.000 0.818 193 A HN 0.310 nan 8.150 nan 0.000 0.445 194 V N -0.115 119.771 119.914 -0.045 0.000 2.358 194 V HA -0.228 3.893 4.120 0.001 0.000 0.246 194 V C 2.468 178.545 176.094 -0.029 0.000 1.047 194 V CA 2.224 64.505 62.300 -0.031 0.000 1.035 194 V CB -0.633 31.173 31.823 -0.027 0.000 0.658 194 V HN 0.609 nan 8.190 nan 0.000 0.452 195 K N -0.315 120.061 120.400 -0.039 0.000 2.074 195 K HA -0.180 4.141 4.320 0.001 0.000 0.209 195 K C 2.160 178.745 176.600 -0.024 0.000 1.048 195 K CA 1.632 57.901 56.287 -0.030 0.000 0.926 195 K CB -0.157 32.318 32.500 -0.040 0.000 0.713 195 K HN 0.349 nan 8.250 nan 0.000 0.444 196 L N 0.316 121.521 121.223 -0.030 0.000 2.095 196 L HA -0.099 4.242 4.340 0.001 0.000 0.204 196 L C 1.426 178.289 176.870 -0.012 0.000 1.080 196 L CA 1.044 55.871 54.840 -0.020 0.000 0.759 196 L CB -0.035 42.009 42.059 -0.025 0.000 0.914 196 L HN 0.301 nan 8.230 nan 0.000 0.439 197 N N -0.899 117.793 118.700 -0.013 0.000 2.197 197 N HA 0.143 4.884 4.740 0.001 0.000 0.201 197 N C 0.670 176.174 175.510 -0.009 0.000 1.148 197 N CA 0.839 53.884 53.050 -0.008 0.000 0.883 197 N CB 1.539 40.023 38.487 -0.005 0.000 1.012 197 N HN 0.314 nan 8.380 nan 0.000 0.507 198 G N 0.000 108.793 108.800 -0.011 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925