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 1tzc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 Q N -0.554 119.247 119.800 0.001 0.000 2.084 3 Q HA -0.117 4.213 4.340 -0.017 0.000 0.202 3 Q C 1.828 177.819 176.000 -0.014 0.000 0.978 3 Q CA 1.871 57.675 55.803 0.000 0.000 0.844 3 Q CB -0.269 28.467 28.738 -0.004 0.000 0.898 3 Q HN 0.680 nan 8.270 nan 0.000 0.426 4 L N 0.462 121.668 121.223 -0.028 0.000 2.027 4 L HA -0.148 4.182 4.340 -0.017 0.000 0.206 4 L C 2.149 178.994 176.870 -0.041 0.000 1.074 4 L CA 1.435 56.231 54.840 -0.073 0.000 0.745 4 L CB -0.816 41.219 42.059 -0.039 0.000 0.898 4 L HN 0.357 nan 8.230 nan 0.000 0.433 5 L N -0.461 120.789 121.223 0.045 0.000 2.042 5 L HA -0.233 4.097 4.340 -0.017 0.000 0.210 5 L C 2.522 179.416 176.870 0.039 0.000 1.076 5 L CA 1.996 56.888 54.840 0.086 0.000 0.749 5 L CB -0.925 41.153 42.059 0.031 0.000 0.893 5 L HN 0.458 nan 8.230 nan 0.000 0.432 6 Q N -0.355 119.454 119.800 0.015 0.000 2.124 6 Q HA -0.210 4.120 4.340 -0.017 0.000 0.202 6 Q C 1.882 177.898 176.000 0.027 0.000 0.977 6 Q CA 1.979 57.792 55.803 0.018 0.000 0.850 6 Q CB -0.361 28.394 28.738 0.028 0.000 0.901 6 Q HN 0.573 nan 8.270 nan 0.000 0.429 7 D N -1.188 119.226 120.400 0.023 0.000 2.097 7 D HA -0.164 4.466 4.640 -0.017 0.000 0.195 7 D C 1.695 178.006 176.300 0.017 0.000 0.989 7 D CA 1.248 55.319 54.000 0.117 0.000 0.827 7 D CB -0.377 40.449 40.800 0.043 0.000 0.966 7 D HN 0.407 nan 8.370 nan 0.000 0.456 8 Y N 0.753 120.950 120.300 -0.172 0.000 2.165 8 Y HA -0.149 4.389 4.550 -0.021 0.000 0.286 8 Y C 2.518 178.133 175.900 -0.475 0.000 1.155 8 Y CA 0.525 58.226 58.100 -0.665 0.000 1.164 8 Y CB -0.267 37.813 38.460 -0.633 0.000 0.978 8 Y HN -0.049 nan 8.280 nan 0.000 0.513 9 L N -0.201 120.967 121.223 -0.091 0.000 2.131 9 L HA -0.222 4.108 4.340 -0.017 0.000 0.210 9 L C 1.254 178.077 176.870 -0.077 0.000 1.092 9 L CA 0.956 55.748 54.840 -0.080 0.000 0.759 9 L CB -0.390 41.641 42.059 -0.046 0.000 0.903 9 L HN 0.280 nan 8.230 nan 0.000 0.435 10 N N -1.378 117.256 118.700 -0.109 0.000 2.314 10 N HA -0.081 4.649 4.740 -0.017 0.000 0.200 10 N C 1.198 176.428 175.510 -0.467 0.000 1.135 10 N CA 0.134 53.036 53.050 -0.246 0.000 0.835 10 N CB 0.050 38.383 38.487 -0.257 0.000 0.989 10 N HN 0.316 nan 8.380 nan 0.000 0.478 11 W N 2.414 123.449 121.300 -0.443 0.000 2.325 11 W HA -0.185 4.461 4.660 -0.022 0.000 0.299 11 W C 2.122 178.479 176.519 -0.270 0.000 1.215 11 W CA 1.119 58.243 57.345 -0.368 0.000 1.244 11 W CB -0.464 28.960 29.460 -0.060 0.000 1.140 11 W HN 0.402 nan 8.180 nan 0.000 0.523 12 E N -0.771 119.446 120.200 0.028 0.000 2.204 12 E HA -0.193 4.147 4.350 -0.017 0.000 0.194 12 E C 1.472 178.065 176.600 -0.012 0.000 0.989 12 E CA 1.358 57.776 56.400 0.030 0.000 0.824 12 E CB -0.782 28.945 29.700 0.044 0.000 0.756 12 E HN 0.138 nan 8.360 nan 0.000 0.477 13 N N 0.197 118.834 118.700 -0.105 0.000 2.512 13 N HA -0.089 4.641 4.740 -0.017 0.000 0.183 13 N C 0.485 176.100 175.510 0.174 0.000 1.073 13 N CA 0.858 53.900 53.050 -0.014 0.000 0.911 13 N CB -0.071 38.392 38.487 -0.039 0.000 0.964 13 N HN 0.528 nan 8.380 nan 0.000 0.447 14 Y N -0.065 120.260 120.300 0.042 0.000 2.458 14 Y HA 0.341 4.881 4.550 -0.017 0.000 0.256 14 Y C 0.546 176.432 175.900 -0.023 0.000 1.159 14 Y CA -0.807 57.291 58.100 -0.003 0.000 1.261 14 Y CB 0.563 38.995 38.460 -0.047 0.000 1.119 14 Y HN -0.149 nan 8.280 nan 0.000 0.524 15 I N 2.643 123.286 120.570 0.121 0.000 2.598 15 I HA -0.054 4.106 4.170 -0.017 0.000 0.284 15 I C -0.242 175.936 176.117 0.103 0.000 1.140 15 I CA 0.277 61.627 61.300 0.084 0.000 1.420 15 I CB 0.542 38.581 38.000 0.066 0.000 1.387 15 I HN 0.053 nan 8.210 nan 0.000 0.553 16 L N 7.478 128.775 121.223 0.122 0.000 2.305 16 L HA 0.330 4.660 4.340 -0.017 0.000 0.281 16 L C 1.301 178.289 176.870 0.197 0.000 1.085 16 L CA -0.676 54.238 54.840 0.123 0.000 0.813 16 L CB 0.966 43.095 42.059 0.117 0.000 1.157 16 L HN 0.615 nan 8.230 nan 0.000 0.436 17 R N 2.627 123.172 120.500 0.075 0.000 2.210 17 R HA 0.115 4.445 4.340 -0.017 0.000 0.203 17 R C 0.323 176.526 176.300 -0.161 0.000 1.010 17 R CA 0.489 56.627 56.100 0.063 0.000 1.008 17 R CB 0.053 30.367 30.300 0.023 0.000 0.923 17 R HN 0.701 nan 8.270 nan 0.000 0.469 18 R N -0.961 119.323 120.500 -0.360 0.000 2.716 18 R HA 0.515 4.845 4.340 -0.017 0.000 0.271 18 R C -0.950 175.104 176.300 -0.410 0.000 1.028 18 R CA -0.860 54.897 56.100 -0.572 0.000 0.883 18 R CB 1.469 31.622 30.300 -0.245 0.000 1.250 18 R HN -0.132 nan 8.270 nan 0.000 0.465 19 V N -2.107 117.628 119.914 -0.299 0.000 3.040 19 V HA 0.679 4.789 4.120 -0.017 0.000 0.312 19 V C -1.420 174.684 176.094 0.017 0.000 1.115 19 V CA -0.783 61.489 62.300 -0.046 0.000 0.998 19 V CB 2.432 34.318 31.823 0.105 0.000 1.042 19 V HN 0.857 nan 8.190 nan 0.000 0.433 20 D N 2.661 123.104 120.400 0.071 0.000 2.787 20 D HA 0.716 5.346 4.640 -0.017 0.000 0.246 20 D C -1.272 175.115 176.300 0.145 0.000 1.150 20 D CA 0.246 54.251 54.000 0.008 0.000 0.864 20 D CB 2.466 43.245 40.800 -0.036 0.000 1.481 20 D HN 0.764 nan 8.370 nan 0.000 0.509 21 F N -0.670 119.268 119.950 -0.020 0.000 2.665 21 F HA 0.532 5.051 4.527 -0.014 0.000 0.308 21 F C -2.940 172.858 175.800 -0.003 0.000 1.112 21 F CA -1.981 56.010 58.000 -0.015 0.000 0.972 21 F CB 0.788 39.780 39.000 -0.013 0.000 1.295 21 F HN -0.071 nan 8.300 nan 0.000 0.440 22 P HA 0.204 nan 4.420 nan 0.000 0.275 22 P C 0.246 177.634 177.300 0.146 0.000 1.228 22 P CA -0.282 62.847 63.100 0.049 0.000 0.786 22 P CB 1.394 33.148 31.700 0.089 0.000 0.927 23 T N -2.670 111.921 114.554 0.062 0.000 3.122 23 T HA 0.268 4.608 4.350 -0.017 0.000 0.250 23 T C 0.555 175.348 174.700 0.155 0.000 1.067 23 T CA -0.143 62.029 62.100 0.119 0.000 0.966 23 T CB -0.540 68.333 68.868 0.008 0.000 1.002 23 T HN 0.605 nan 8.240 nan 0.000 0.542 24 S N 0.262 116.074 115.700 0.185 0.000 2.615 24 S HA 0.753 5.213 4.470 -0.017 0.000 0.269 24 S C -1.464 173.318 174.600 0.304 0.000 1.161 24 S CA -1.179 57.128 58.200 0.180 0.000 0.817 24 S CB 1.610 64.835 63.200 0.042 0.000 1.131 24 S HN 0.722 nan 8.310 nan 0.000 0.467 25 Y N -2.325 117.990 120.300 0.026 0.000 2.713 25 Y HA 0.774 5.314 4.550 -0.016 0.000 0.335 25 Y C -1.940 173.967 175.900 0.011 0.000 1.222 25 Y CA -1.576 56.536 58.100 0.020 0.000 1.061 25 Y CB 0.634 39.110 38.460 0.027 0.000 1.314 25 Y HN 0.559 nan 8.280 nan 0.000 0.453 26 V N 2.273 122.241 119.914 0.089 0.000 2.459 26 V HA 0.631 4.741 4.120 -0.017 0.000 0.295 26 V C -0.833 175.291 176.094 0.051 0.000 1.029 26 V CA -0.828 61.468 62.300 -0.006 0.000 0.874 26 V CB 1.414 33.246 31.823 0.016 0.000 0.985 26 V HN 0.650 nan 8.190 nan 0.000 0.438 27 V N 3.749 123.653 119.914 -0.016 0.000 2.376 27 V HA 0.423 4.533 4.120 -0.017 0.000 0.287 27 V C 0.222 176.313 176.094 -0.006 0.000 1.015 27 V CA -0.619 61.695 62.300 0.023 0.000 0.834 27 V CB 0.895 32.734 31.823 0.027 0.000 1.001 27 V HN 1.046 nan 8.190 nan 0.000 0.428 28 E N 3.657 123.860 120.200 0.005 0.000 2.297 28 E HA -0.285 4.055 4.350 -0.017 0.000 0.228 28 E C 1.318 177.910 176.600 -0.013 0.000 1.213 28 E CA 0.611 57.009 56.400 -0.005 0.000 0.712 28 E CB -1.197 28.498 29.700 -0.009 0.000 1.202 28 E HN 1.490 nan 8.360 nan 0.000 0.376 29 G N -0.130 108.663 108.800 -0.012 0.000 2.245 29 G HA2 -0.372 3.578 3.960 -0.017 0.000 0.264 29 G HA3 -0.372 3.578 3.960 -0.017 0.000 0.264 29 G C 0.041 174.922 174.900 -0.031 0.000 0.985 29 G CA 0.732 45.821 45.100 -0.017 0.000 0.625 29 G HN 0.417 nan 8.290 nan 0.000 0.536 30 E N 0.134 120.307 120.200 -0.044 0.000 2.197 30 E HA 0.507 4.847 4.350 -0.017 0.000 0.281 30 E C -0.025 176.514 176.600 -0.102 0.000 0.995 30 E CA -0.769 55.593 56.400 -0.064 0.000 0.808 30 E CB 2.350 32.011 29.700 -0.066 0.000 1.093 30 E HN 0.091 nan 8.360 nan 0.000 0.394 31 V N 3.855 123.705 119.914 -0.106 0.000 2.488 31 V HA 0.104 4.214 4.120 -0.017 0.000 0.277 31 V C -0.014 175.953 176.094 -0.213 0.000 1.046 31 V CA -0.429 61.782 62.300 -0.149 0.000 0.986 31 V CB 1.171 32.937 31.823 -0.095 0.000 0.989 31 V HN 0.398 nan 8.190 nan 0.000 0.475 32 V N 6.573 126.251 119.914 -0.394 0.000 2.435 32 V HA 0.513 4.623 4.120 -0.017 0.000 0.290 32 V C 0.170 176.066 176.094 -0.330 0.000 1.030 32 V CA -0.824 61.214 62.300 -0.436 0.000 0.881 32 V CB 1.634 33.001 31.823 -0.760 0.000 0.983 32 V HN 0.785 nan 8.190 nan 0.000 0.445 33 R N 4.153 124.575 120.500 -0.130 0.000 2.393 33 R HA 0.536 4.866 4.340 -0.017 0.000 0.310 33 R C -0.912 175.418 176.300 0.050 0.000 0.968 33 R CA -0.903 55.181 56.100 -0.025 0.000 0.867 33 R CB 1.692 31.977 30.300 -0.024 0.000 1.124 33 R HN 0.493 nan 8.270 nan 0.000 0.450 34 I N 3.945 124.589 120.570 0.123 0.000 2.421 34 I HA 0.081 4.241 4.170 -0.017 0.000 0.291 34 I C 0.311 176.466 176.117 0.064 0.000 1.089 34 I CA 0.611 61.998 61.300 0.145 0.000 1.354 34 I CB -0.142 38.005 38.000 0.245 0.000 1.413 34 I HN 0.585 nan 8.210 nan 0.000 0.513 35 E N 3.829 124.040 120.200 0.018 0.000 2.367 35 E HA 0.669 5.009 4.350 -0.017 0.000 0.273 35 E C -0.667 175.846 176.600 -0.145 0.000 0.903 35 E CA -1.088 55.279 56.400 -0.055 0.000 0.764 35 E CB 1.975 31.653 29.700 -0.036 0.000 1.252 35 E HN 0.606 nan 8.360 nan 0.000 0.446 36 A N 2.989 125.628 122.820 -0.301 0.000 2.546 36 A HA 0.290 4.600 4.320 -0.017 0.000 0.243 36 A C -0.284 177.197 177.584 -0.172 0.000 1.063 36 A CA 0.363 52.046 52.037 -0.589 0.000 0.757 36 A CB -0.005 18.604 19.000 -0.652 0.000 0.991 36 A HN 0.416 nan 8.150 nan 0.000 0.503 37 M N 2.934 122.550 119.600 0.026 0.000 2.530 37 M HA 0.313 4.783 4.480 -0.017 0.000 0.307 37 M C -2.004 174.459 176.300 0.271 0.000 1.161 37 M CA -2.102 53.295 55.300 0.163 0.000 0.903 37 M CB 1.397 34.104 32.600 0.178 0.000 1.711 37 M HN 0.292 nan 8.290 nan 0.000 0.451 38 P HA -0.081 nan 4.420 nan 0.000 0.217 38 P C -0.250 177.124 177.300 0.123 0.000 1.148 38 P CA 1.366 64.561 63.100 0.158 0.000 0.828 38 P CB 0.261 32.028 31.700 0.112 0.000 0.783 39 R N -0.310 120.264 120.500 0.122 0.000 2.295 39 R HA 0.469 4.799 4.340 -0.017 0.000 0.324 39 R C -0.860 175.464 176.300 0.040 0.000 0.968 39 R CA -0.598 55.507 56.100 0.008 0.000 0.837 39 R CB 0.628 30.933 30.300 0.009 0.000 1.133 39 R HN -0.069 nan 8.270 nan 0.000 0.450 40 L N 4.591 125.771 121.223 -0.073 0.000 2.294 40 L HA 0.445 4.775 4.340 -0.017 0.000 0.283 40 L C -1.536 175.252 176.870 -0.135 0.000 1.015 40 L CA -0.496 54.361 54.840 0.028 0.000 0.831 40 L CB 0.398 42.489 42.059 0.053 0.000 1.217 40 L HN 0.521 nan 8.230 nan 0.000 0.420 41 Y N 5.587 125.946 120.300 0.098 0.000 2.313 41 Y HA 0.576 5.115 4.550 -0.019 0.000 0.332 41 Y C 0.121 176.057 175.900 0.061 0.000 1.071 41 Y CA -0.312 57.829 58.100 0.070 0.000 1.169 41 Y CB 1.149 39.652 38.460 0.073 0.000 1.192 41 Y HN 0.398 nan 8.280 nan 0.000 0.487 42 I N 3.419 124.081 120.570 0.154 0.000 2.439 42 I HA 0.331 4.491 4.170 -0.017 0.000 0.285 42 I C -0.574 175.586 176.117 0.073 0.000 1.021 42 I CA -0.628 60.731 61.300 0.098 0.000 1.091 42 I CB 1.589 39.627 38.000 0.063 0.000 1.242 42 I HN 0.588 nan 8.210 nan 0.000 0.439 43 S N 4.217 119.951 115.700 0.056 0.000 2.638 43 S HA 1.010 5.470 4.470 -0.017 0.000 0.298 43 S C -0.166 174.430 174.600 -0.008 0.000 1.111 43 S CA -0.558 57.654 58.200 0.019 0.000 1.027 43 S CB 2.358 65.566 63.200 0.014 0.000 1.064 43 S HN 1.109 nan 8.310 nan 0.000 0.525 44 G N 0.962 109.739 108.800 -0.037 0.000 2.352 44 G HA2 0.388 4.338 3.960 -0.017 0.000 0.305 44 G HA3 0.388 4.338 3.960 -0.017 0.000 0.305 44 G C -1.637 173.223 174.900 -0.067 0.000 1.537 44 G CA -1.020 44.052 45.100 -0.046 0.000 0.959 44 G HN 0.625 nan 8.290 nan 0.000 0.668 45 M N 0.978 120.535 119.600 -0.071 0.000 2.508 45 M HA 0.724 5.194 4.480 -0.017 0.000 0.327 45 M C 1.266 177.535 176.300 -0.051 0.000 1.160 45 M CA 0.259 55.510 55.300 -0.082 0.000 0.980 45 M CB 0.389 32.923 32.600 -0.111 0.000 1.693 45 M HN 2.354 nan 8.290 nan 0.000 0.452 46 G N 2.232 111.004 108.800 -0.047 0.000 2.660 46 G HA2 -0.316 3.634 3.960 -0.017 0.000 0.321 46 G HA3 -0.316 3.634 3.960 -0.017 0.000 0.321 46 G C 0.808 175.700 174.900 -0.013 0.000 1.246 46 G CA 0.683 45.768 45.100 -0.026 0.000 1.000 46 G HN 1.083 nan 8.290 nan 0.000 0.550 47 G N -0.683 108.109 108.800 -0.014 0.000 2.498 47 G HA2 0.138 4.088 3.960 -0.017 0.000 0.219 47 G HA3 0.138 4.088 3.960 -0.017 0.000 0.219 47 G C 1.955 176.853 174.900 -0.004 0.000 1.119 47 G CA 2.053 47.147 45.100 -0.010 0.000 0.766 47 G HN 0.949 nan 8.290 nan 0.000 0.552 48 S N -0.070 115.630 115.700 0.001 0.000 2.456 48 S HA 0.091 4.551 4.470 -0.017 0.000 0.224 48 S C 2.425 177.025 174.600 -0.000 0.000 1.035 48 S CA 0.581 58.789 58.200 0.014 0.000 0.940 48 S CB 0.056 63.272 63.200 0.025 0.000 0.799 48 S HN 0.454 nan 8.310 nan 0.000 0.508 49 G N 1.016 109.807 108.800 -0.016 0.000 2.534 49 G HA2 -0.103 3.847 3.960 -0.017 0.000 0.217 49 G HA3 -0.103 3.847 3.960 -0.017 0.000 0.217 49 G C 1.405 176.290 174.900 -0.024 0.000 1.128 49 G CA 0.591 45.673 45.100 -0.029 0.000 0.784 49 G HN 0.385 nan 8.290 nan 0.000 0.542 50 V N 0.673 120.582 119.914 -0.008 0.000 2.453 50 V HA -0.205 3.905 4.120 -0.017 0.000 0.252 50 V C 2.859 178.951 176.094 -0.004 0.000 1.068 50 V CA 2.056 64.357 62.300 0.001 0.000 1.070 50 V CB -0.237 31.602 31.823 0.027 0.000 0.664 50 V HN 0.216 nan 8.190 nan 0.000 0.461 51 V N 0.528 120.446 119.914 0.007 0.000 2.295 51 V HA -0.240 3.870 4.120 -0.017 0.000 0.246 51 V C 2.842 178.947 176.094 0.018 0.000 1.049 51 V CA 2.189 64.503 62.300 0.024 0.000 1.024 51 V CB -1.394 30.449 31.823 0.034 0.000 0.648 51 V HN 0.673 nan 8.190 nan 0.000 0.447 52 A N -0.011 122.811 122.820 0.004 0.000 1.883 52 A HA -0.289 4.021 4.320 -0.017 0.000 0.217 52 A C 2.009 179.569 177.584 -0.040 0.000 1.186 52 A CA 2.237 54.271 52.037 -0.004 0.000 0.624 52 A CB -0.703 18.291 19.000 -0.010 0.000 0.822 52 A HN 0.555 nan 8.150 nan 0.000 0.444 53 D N -0.096 120.269 120.400 -0.059 0.000 2.117 53 D HA -0.092 4.538 4.640 -0.017 0.000 0.197 53 D C 1.965 178.180 176.300 -0.143 0.000 0.987 53 D CA 1.087 55.033 54.000 -0.089 0.000 0.829 53 D CB -0.314 40.444 40.800 -0.070 0.000 0.961 53 D HN 0.469 nan 8.370 nan 0.000 0.460 54 L N 0.326 121.456 121.223 -0.154 0.000 2.109 54 L HA -0.025 4.305 4.340 -0.017 0.000 0.207 54 L C 2.487 179.099 176.870 -0.431 0.000 1.086 54 L CA 0.468 55.103 54.840 -0.342 0.000 0.760 54 L CB -0.173 41.735 42.059 -0.251 0.000 0.910 54 L HN -0.010 nan 8.230 nan 0.000 0.437 55 I N -0.359 120.151 120.570 -0.099 0.000 2.315 55 I HA -0.283 3.877 4.170 -0.017 0.000 0.248 55 I C 2.829 178.863 176.117 -0.138 0.000 1.117 55 I CA 1.054 62.385 61.300 0.052 0.000 1.404 55 I CB -0.312 37.800 38.000 0.186 0.000 1.071 55 I HN 0.262 nan 8.210 nan 0.000 0.419 56 R N 1.101 121.513 120.500 -0.147 0.000 2.081 56 R HA -0.201 4.129 4.340 -0.017 0.000 0.235 56 R C 1.852 178.005 176.300 -0.244 0.000 1.131 56 R CA 2.005 58.003 56.100 -0.170 0.000 0.960 56 R CB -0.158 30.069 30.300 -0.122 0.000 0.856 56 R HN 0.257 nan 8.270 nan 0.000 0.436 57 D N 0.049 120.270 120.400 -0.297 0.000 2.116 57 D HA -0.196 4.434 4.640 -0.017 0.000 0.193 57 D C 1.754 177.856 176.300 -0.329 0.000 0.998 57 D CA 1.525 55.328 54.000 -0.329 0.000 0.836 57 D CB -0.442 40.100 40.800 -0.430 0.000 0.951 57 D HN 0.289 nan 8.370 nan 0.000 0.449 58 F N 1.137 120.923 119.950 -0.275 0.000 2.134 58 F HA -0.200 4.318 4.527 -0.015 0.000 0.299 58 F C 2.753 178.054 175.800 -0.831 0.000 1.097 58 F CA 0.995 58.790 58.000 -0.340 0.000 1.264 58 F CB -0.314 38.484 39.000 -0.336 0.000 1.001 58 F HN -0.019 nan 8.300 nan 0.000 0.479 59 S N 0.657 115.813 115.700 -0.907 0.000 2.399 59 S HA -0.154 4.306 4.470 -0.017 0.000 0.231 59 S C 1.810 176.182 174.600 -0.380 0.000 1.022 59 S CA 1.023 58.677 58.200 -0.911 0.000 0.983 59 S CB -0.843 62.114 63.200 -0.406 0.000 0.803 59 S HN 0.414 nan 8.310 nan 0.000 0.480 60 L N 0.732 121.791 121.223 -0.273 0.000 2.095 60 L HA 0.003 4.333 4.340 -0.017 0.000 0.204 60 L C 2.988 179.737 176.870 -0.201 0.000 1.080 60 L CA 1.416 56.156 54.840 -0.167 0.000 0.759 60 L CB -1.130 40.862 42.059 -0.112 0.000 0.914 60 L HN 0.330 nan 8.230 nan 0.000 0.439 61 T N -1.454 112.927 114.554 -0.288 0.000 2.821 61 T HA -0.178 4.162 4.350 -0.017 0.000 0.267 61 T C 1.019 175.359 174.700 -0.600 0.000 1.046 61 T CA 1.461 63.271 62.100 -0.483 0.000 1.139 61 T CB -0.248 68.243 68.868 -0.628 0.000 0.871 61 T HN 0.405 nan 8.240 nan 0.000 0.454 62 W N 1.065 122.310 121.300 -0.092 0.000 3.132 62 W HA 0.410 5.059 4.660 -0.018 0.000 0.364 62 W C 0.631 177.210 176.519 0.099 0.000 1.129 62 W CA -0.809 56.546 57.345 0.017 0.000 1.815 62 W CB -0.243 29.274 29.460 0.095 0.000 1.099 62 W HN 0.115 nan 8.180 nan 0.000 0.605 63 N N 0.143 118.928 118.700 0.141 0.000 2.738 63 N HA -0.188 4.542 4.740 -0.017 0.000 0.249 63 N C -0.613 175.088 175.510 0.318 0.000 1.047 63 N CA 0.485 53.632 53.050 0.161 0.000 0.707 63 N CB -1.145 37.420 38.487 0.130 0.000 0.937 63 N HN 0.034 nan 8.380 nan 0.000 0.545 64 W N 0.698 122.053 121.300 0.092 0.000 2.158 64 W HA 0.176 4.826 4.660 -0.017 0.000 0.339 64 W C 1.118 177.648 176.519 0.018 0.000 1.294 64 W CA -0.398 56.976 57.345 0.049 0.000 1.231 64 W CB 0.063 29.534 29.460 0.017 0.000 1.143 64 W HN 0.207 nan 8.180 nan 0.000 0.571 65 E N 1.507 121.843 120.200 0.226 0.000 2.232 65 E HA 0.299 4.639 4.350 -0.017 0.000 0.296 65 E C -0.646 176.023 176.600 0.113 0.000 1.372 65 E CA -0.205 56.278 56.400 0.139 0.000 1.527 65 E CB 0.473 30.237 29.700 0.107 0.000 1.424 65 E HN 0.132 nan 8.360 nan 0.000 0.485 66 V N 0.847 120.828 119.914 0.113 0.000 3.023 66 V HA 0.160 4.270 4.120 -0.017 0.000 0.294 66 V C -1.667 174.455 176.094 0.047 0.000 1.324 66 V CA -0.798 61.528 62.300 0.043 0.000 0.979 66 V CB 2.262 33.977 31.823 -0.180 0.000 1.093 66 V HN 0.388 nan 8.190 nan 0.000 0.434 67 E N 4.449 124.654 120.200 0.010 0.000 2.081 67 E HA 0.580 4.920 4.350 -0.017 0.000 0.276 67 E C -1.368 175.177 176.600 -0.091 0.000 0.950 67 E CA -0.452 55.931 56.400 -0.029 0.000 0.776 67 E CB 1.613 31.295 29.700 -0.031 0.000 1.094 67 E HN 0.596 nan 8.360 nan 0.000 0.402 68 V N 6.729 126.595 119.914 -0.080 0.000 2.407 68 V HA 0.355 4.465 4.120 -0.017 0.000 0.278 68 V C 0.161 176.171 176.094 -0.141 0.000 1.037 68 V CA -0.455 61.783 62.300 -0.102 0.000 0.900 68 V CB 1.080 32.877 31.823 -0.044 0.000 0.983 68 V HN 0.650 nan 8.190 nan 0.000 0.459 69 I N 4.069 124.512 120.570 -0.211 0.000 2.418 69 I HA 0.619 4.780 4.170 -0.017 0.000 0.287 69 I C 0.378 176.467 176.117 -0.046 0.000 1.008 69 I CA -0.552 60.650 61.300 -0.163 0.000 1.104 69 I CB 1.834 39.652 38.000 -0.303 0.000 1.264 69 I HN 0.665 nan 8.210 nan 0.000 0.438 70 A N 6.537 129.343 122.820 -0.023 0.000 2.366 70 A HA 0.671 4.981 4.320 -0.017 0.000 0.272 70 A C -0.416 177.181 177.584 0.022 0.000 1.135 70 A CA -0.300 51.733 52.037 -0.007 0.000 0.804 70 A CB 0.635 19.605 19.000 -0.051 0.000 1.064 70 A HN 0.477 nan 8.150 nan 0.000 0.499 71 V N 3.944 123.878 119.914 0.033 0.000 2.349 71 V HA 0.316 4.426 4.120 -0.017 0.000 0.284 71 V C -0.039 176.036 176.094 -0.033 0.000 1.014 71 V CA -0.435 61.880 62.300 0.025 0.000 0.826 71 V CB 1.175 33.035 31.823 0.062 0.000 1.009 71 V HN 0.904 nan 8.190 nan 0.000 0.431 72 K N 3.192 123.555 120.400 -0.061 0.000 3.122 72 K HA 0.519 4.829 4.320 -0.017 0.000 0.193 72 K C -1.001 175.521 176.600 -0.130 0.000 1.141 72 K CA -0.351 55.874 56.287 -0.102 0.000 0.975 72 K CB 0.858 33.294 32.500 -0.107 0.000 1.173 72 K HN 0.690 nan 8.250 nan 0.000 0.546 73 D N -1.374 118.930 120.400 -0.159 0.000 2.671 73 D HA 0.129 4.759 4.640 -0.017 0.000 0.273 73 D C 0.326 176.429 176.300 -0.329 0.000 1.264 73 D CA -0.603 53.277 54.000 -0.200 0.000 0.788 73 D CB 0.645 41.424 40.800 -0.035 0.000 1.324 73 D HN -0.012 nan 8.370 nan 0.000 0.424 74 Y N 0.112 120.065 120.300 -0.578 0.000 2.274 74 Y HA 0.111 4.653 4.550 -0.013 0.000 0.290 74 Y C 0.685 176.212 175.900 -0.623 0.000 1.145 74 Y CA 0.999 58.567 58.100 -0.887 0.000 1.203 74 Y CB -0.021 37.382 38.460 -1.762 0.000 0.984 74 Y HN 0.142 nan 8.280 nan 0.000 0.533 75 F N 0.278 120.279 119.950 0.085 0.000 2.402 75 F HA 0.394 4.917 4.527 -0.007 0.000 0.355 75 F C -0.495 175.200 175.800 -0.175 0.000 1.123 75 F CA -1.206 56.777 58.000 -0.028 0.000 1.021 75 F CB 1.093 40.091 39.000 -0.003 0.000 1.160 75 F HN -0.296 nan 8.300 nan 0.000 0.451 76 L N 4.981 126.046 121.223 -0.262 0.000 2.295 76 L HA 0.482 4.812 4.340 -0.017 0.000 0.285 76 L C 0.364 176.844 176.870 -0.649 0.000 1.035 76 L CA -0.180 54.373 54.840 -0.479 0.000 0.806 76 L CB 1.045 42.744 42.059 -0.599 0.000 1.214 76 L HN 0.431 nan 8.230 nan 0.000 0.426 77 K N 4.016 124.243 120.400 -0.288 0.000 2.373 77 K HA 0.396 4.706 4.320 -0.017 0.000 0.202 77 K C 0.019 176.611 176.600 -0.012 0.000 1.025 77 K CA 0.086 56.307 56.287 -0.109 0.000 1.115 77 K CB 0.402 32.890 32.500 -0.020 0.000 0.858 77 K HN 0.666 nan 8.250 nan 0.000 0.525 78 A N 1.237 123.984 122.820 -0.122 0.000 2.488 78 A HA 0.120 4.430 4.320 -0.017 0.000 0.249 78 A C 1.126 178.773 177.584 0.105 0.000 1.083 78 A CA 0.009 51.993 52.037 -0.089 0.000 0.768 78 A CB 0.302 18.936 19.000 -0.610 0.000 1.017 78 A HN 0.210 nan 8.150 nan 0.000 0.496 79 R N 0.245 120.806 120.500 0.103 0.000 2.161 79 R HA 0.021 4.351 4.340 -0.017 0.000 0.213 79 R C -0.416 175.927 176.300 0.072 0.000 1.055 79 R CA 1.449 57.602 56.100 0.089 0.000 0.996 79 R CB 0.099 30.445 30.300 0.077 0.000 0.901 79 R HN 1.008 nan 8.270 nan 0.000 0.456 80 D N -3.005 117.456 120.400 0.101 0.000 2.713 80 D HA 0.526 5.156 4.640 -0.017 0.000 0.306 80 D C -0.130 176.290 176.300 0.200 0.000 1.299 80 D CA -0.176 53.892 54.000 0.113 0.000 0.823 80 D CB 0.743 41.601 40.800 0.097 0.000 1.353 80 D HN 0.050 nan 8.370 nan 0.000 0.447 81 G N -1.511 107.415 108.800 0.210 0.000 2.331 81 G HA2 0.468 4.418 3.960 -0.017 0.000 0.402 81 G HA3 0.468 4.418 3.960 -0.017 0.000 0.402 81 G C -2.226 172.828 174.900 0.257 0.000 1.275 81 G CA -0.486 44.799 45.100 0.308 0.000 1.003 81 G HN 1.046 nan 8.290 nan 0.000 0.500 82 L N -0.430 120.978 121.223 0.307 0.000 2.365 82 L HA 0.935 5.265 4.340 -0.017 0.000 0.273 82 L C -0.801 176.243 176.870 0.290 0.000 1.000 82 L CA -1.058 53.933 54.840 0.251 0.000 0.819 82 L CB 1.657 43.855 42.059 0.231 0.000 1.284 82 L HN 1.040 nan 8.230 nan 0.000 0.418 83 L N 5.873 127.228 121.223 0.219 0.000 2.296 83 L HA 0.628 4.958 4.340 -0.017 0.000 0.286 83 L C -1.064 175.879 176.870 0.121 0.000 1.023 83 L CA -0.023 54.934 54.840 0.194 0.000 0.812 83 L CB 1.245 43.397 42.059 0.154 0.000 1.223 83 L HN 0.576 nan 8.230 nan 0.000 0.421 84 I N 5.381 126.015 120.570 0.106 0.000 2.330 84 I HA 0.551 4.711 4.170 -0.017 0.000 0.289 84 I C -0.093 176.045 176.117 0.036 0.000 1.001 84 I CA -0.518 60.808 61.300 0.042 0.000 1.193 84 I CB 1.628 39.653 38.000 0.040 0.000 1.345 84 I HN 0.782 nan 8.210 nan 0.000 0.461 85 A N 7.140 129.963 122.820 0.005 0.000 2.258 85 A HA 0.695 5.005 4.320 -0.017 0.000 0.316 85 A C -0.553 177.021 177.584 -0.016 0.000 1.279 85 A CA -0.455 51.583 52.037 0.002 0.000 0.876 85 A CB 0.713 19.713 19.000 0.000 0.000 1.170 85 A HN 0.457 nan 8.150 nan 0.000 0.520 86 V N 2.368 122.277 119.914 -0.008 0.000 2.370 86 V HA 0.682 4.792 4.120 -0.017 0.000 0.283 86 V C 0.280 176.372 176.094 -0.004 0.000 1.023 86 V CA -0.256 62.039 62.300 -0.007 0.000 0.857 86 V CB 1.210 33.036 31.823 0.006 0.000 0.985 86 V HN 0.875 nan 8.190 nan 0.000 0.443 87 S N 3.133 118.831 115.700 -0.004 0.000 2.750 87 S HA 0.359 4.819 4.470 -0.017 0.000 0.276 87 S C 0.146 174.762 174.600 0.027 0.000 1.165 87 S CA -0.530 57.678 58.200 0.013 0.000 1.047 87 S CB 0.808 64.002 63.200 -0.009 0.000 1.056 87 S HN 0.706 nan 8.310 nan 0.000 0.481 88 Y N 4.921 125.195 120.300 -0.044 0.000 2.040 88 Y HA -0.237 4.302 4.550 -0.019 0.000 0.275 88 Y C 2.465 178.338 175.900 -0.044 0.000 1.171 88 Y CA 3.016 61.088 58.100 -0.047 0.000 1.123 88 Y CB -0.456 37.976 38.460 -0.047 0.000 0.963 88 Y HN 0.782 nan 8.280 nan 0.000 0.493 89 S N -1.050 114.701 115.700 0.085 0.000 2.428 89 S HA 0.065 4.525 4.470 -0.017 0.000 0.230 89 S C 1.930 176.488 174.600 -0.071 0.000 1.014 89 S CA 0.921 59.117 58.200 -0.007 0.000 0.957 89 S CB -0.757 62.492 63.200 0.082 0.000 0.784 89 S HN 1.133 nan 8.310 nan 0.000 0.499 90 G N 1.553 110.323 108.800 -0.050 0.000 2.162 90 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.260 90 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.260 90 G C 0.517 175.402 174.900 -0.026 0.000 0.976 90 G CA 0.367 45.437 45.100 -0.049 0.000 0.655 90 G HN 0.552 nan 8.290 nan 0.000 0.533 91 N N -0.034 118.658 118.700 -0.012 0.000 2.171 91 N HA 0.116 4.847 4.740 -0.017 0.000 0.212 91 N C 0.314 175.822 175.510 -0.004 0.000 1.184 91 N CA 0.464 53.512 53.050 -0.003 0.000 0.888 91 N CB 0.571 39.059 38.487 0.001 0.000 1.038 91 N HN 0.313 nan 8.380 nan 0.000 0.517 92 T N 1.616 116.160 114.554 -0.017 0.000 2.769 92 T HA 0.158 4.498 4.350 -0.017 0.000 0.293 92 T C 1.758 176.419 174.700 -0.065 0.000 0.931 92 T CA -0.137 61.935 62.100 -0.047 0.000 1.139 92 T CB 1.195 70.028 68.868 -0.059 0.000 0.881 92 T HN 0.127 nan 8.240 nan 0.000 0.532 93 I N 2.979 123.503 120.570 -0.077 0.000 2.286 93 I HA -0.190 3.970 4.170 -0.017 0.000 0.248 93 I C 2.030 178.047 176.117 -0.167 0.000 1.115 93 I CA 1.634 62.916 61.300 -0.030 0.000 1.392 93 I CB 0.176 38.198 38.000 0.036 0.000 1.065 93 I HN 0.637 nan 8.210 nan 0.000 0.418 94 E N 0.246 120.150 120.200 -0.494 0.000 2.058 94 E HA -0.209 4.131 4.350 -0.017 0.000 0.194 94 E C 2.036 178.463 176.600 -0.287 0.000 0.997 94 E CA 2.181 58.133 56.400 -0.746 0.000 0.801 94 E CB -0.463 28.734 29.700 -0.837 0.000 0.746 94 E HN 0.459 nan 8.360 nan 0.000 0.450 95 T N 1.013 115.463 114.554 -0.173 0.000 2.821 95 T HA -0.077 4.263 4.350 -0.017 0.000 0.267 95 T C 1.871 176.575 174.700 0.006 0.000 1.046 95 T CA 0.831 62.889 62.100 -0.071 0.000 1.139 95 T CB -0.223 68.609 68.868 -0.060 0.000 0.871 95 T HN 0.057 nan 8.240 nan 0.000 0.454 96 L N -0.541 120.705 121.223 0.038 0.000 2.083 96 L HA -0.094 4.236 4.340 -0.017 0.000 0.209 96 L C 2.427 179.395 176.870 0.164 0.000 1.083 96 L CA 1.358 56.251 54.840 0.088 0.000 0.752 96 L CB -0.651 41.465 42.059 0.095 0.000 0.899 96 L HN 0.210 nan 8.230 nan 0.000 0.433 97 Y N 0.812 121.109 120.300 -0.004 0.000 2.165 97 Y HA -0.287 4.262 4.550 -0.001 0.000 0.286 97 Y C 3.132 179.064 175.900 0.054 0.000 1.155 97 Y CA 1.834 59.957 58.100 0.039 0.000 1.164 97 Y CB -1.085 37.395 38.460 0.033 0.000 0.978 97 Y HN 0.360 nan 8.280 nan 0.000 0.513 98 T N -3.296 111.362 114.554 0.173 0.000 2.788 98 T HA -0.131 4.209 4.350 -0.017 0.000 0.268 98 T C 1.971 176.763 174.700 0.153 0.000 1.044 98 T CA 1.467 63.640 62.100 0.121 0.000 1.139 98 T CB -1.043 67.849 68.868 0.039 0.000 0.867 98 T HN 0.100 nan 8.240 nan 0.000 0.454 99 V N 1.690 121.670 119.914 0.110 0.000 2.453 99 V HA -0.079 4.031 4.120 -0.017 0.000 0.247 99 V C 2.743 178.895 176.094 0.097 0.000 1.048 99 V CA 1.786 64.139 62.300 0.088 0.000 1.049 99 V CB -0.689 31.158 31.823 0.040 0.000 0.672 99 V HN 0.547 nan 8.190 nan 0.000 0.457 100 E N -0.677 119.578 120.200 0.092 0.000 2.077 100 E HA -0.272 4.068 4.350 -0.017 0.000 0.193 100 E C 2.082 178.740 176.600 0.096 0.000 0.989 100 E CA 1.821 58.258 56.400 0.062 0.000 0.800 100 E CB -0.286 29.416 29.700 0.005 0.000 0.746 100 E HN 0.762 nan 8.360 nan 0.000 0.452 101 Y N 1.151 121.467 120.300 0.026 0.000 2.145 101 Y HA -0.242 4.300 4.550 -0.014 0.000 0.286 101 Y C 2.242 178.157 175.900 0.025 0.000 1.145 101 Y CA 1.535 59.655 58.100 0.034 0.000 1.148 101 Y CB -0.305 38.192 38.460 0.062 0.000 0.981 101 Y HN 0.002 nan 8.280 nan 0.000 0.507 102 A N 0.499 123.429 122.820 0.182 0.000 1.908 102 A HA -0.217 4.093 4.320 -0.017 0.000 0.218 102 A C 2.198 179.787 177.584 0.009 0.000 1.181 102 A CA 2.076 54.164 52.037 0.085 0.000 0.627 102 A CB -0.597 18.490 19.000 0.145 0.000 0.818 102 A HN 0.549 nan 8.150 nan 0.000 0.445 103 K N -0.731 119.692 120.400 0.039 0.000 2.057 103 K HA -0.090 4.220 4.320 -0.017 0.000 0.207 103 K C 2.287 178.870 176.600 -0.029 0.000 1.049 103 K CA 1.352 57.665 56.287 0.043 0.000 0.931 103 K CB -0.177 32.362 32.500 0.065 0.000 0.714 103 K HN 0.384 nan 8.250 nan 0.000 0.440 104 R N 0.231 120.683 120.500 -0.080 0.000 2.115 104 R HA -0.010 4.320 4.340 -0.017 0.000 0.230 104 R C 1.682 177.880 176.300 -0.170 0.000 1.111 104 R CA 0.836 56.865 56.100 -0.118 0.000 0.976 104 R CB 0.061 30.282 30.300 -0.132 0.000 0.870 104 R HN 0.001 nan 8.270 nan 0.000 0.445 105 R N 0.516 120.863 120.500 -0.255 0.000 2.334 105 R HA 0.135 4.465 4.340 -0.017 0.000 0.216 105 R C 0.121 176.341 176.300 -0.134 0.000 0.905 105 R CA -0.018 55.925 56.100 -0.261 0.000 1.064 105 R CB -0.012 29.997 30.300 -0.486 0.000 1.046 105 R HN 0.181 nan 8.270 nan 0.000 0.508 106 R N -0.109 120.338 120.500 -0.089 0.000 3.770 106 R HA -0.150 4.180 4.340 -0.017 0.000 0.305 106 R C -0.379 175.907 176.300 -0.023 0.000 1.184 106 R CA 0.618 56.685 56.100 -0.055 0.000 0.823 106 R CB -2.392 27.872 30.300 -0.059 0.000 1.285 106 R HN 0.171 nan 8.270 nan 0.000 0.499 107 I N 2.832 123.404 120.570 0.002 0.000 2.325 107 I HA 0.224 4.384 4.170 -0.017 0.000 0.291 107 I C -1.491 174.696 176.117 0.117 0.000 1.019 107 I CA -2.337 58.997 61.300 0.056 0.000 1.302 107 I CB 0.817 38.856 38.000 0.066 0.000 1.401 107 I HN -0.186 nan 8.210 nan 0.000 0.485 108 P HA 0.156 nan 4.420 nan 0.000 0.268 108 P C -1.024 176.405 177.300 0.214 0.000 1.205 108 P CA -0.164 63.068 63.100 0.220 0.000 0.771 108 P CB 1.020 32.820 31.700 0.168 0.000 0.858 109 A N 2.877 125.835 122.820 0.231 0.000 2.449 109 A HA 0.614 4.924 4.320 -0.017 0.000 0.302 109 A C -1.119 176.445 177.584 -0.032 0.000 1.048 109 A CA -0.620 51.469 52.037 0.086 0.000 0.708 109 A CB 1.567 20.604 19.000 0.062 0.000 1.274 109 A HN 0.284 nan 8.150 nan 0.000 0.410 110 V N 1.398 121.272 119.914 -0.067 0.000 2.487 110 V HA 0.724 4.834 4.120 -0.017 0.000 0.298 110 V C 0.478 176.483 176.094 -0.147 0.000 1.028 110 V CA -0.318 61.877 62.300 -0.175 0.000 0.860 110 V CB 1.477 33.111 31.823 -0.317 0.000 0.991 110 V HN 1.318 nan 8.190 nan 0.000 0.427 111 A N 5.899 128.628 122.820 -0.152 0.000 2.306 111 A HA 0.905 5.215 4.320 -0.017 0.000 0.314 111 A C -0.639 176.878 177.584 -0.111 0.000 1.164 111 A CA -0.495 51.477 52.037 -0.109 0.000 0.822 111 A CB 0.594 19.535 19.000 -0.097 0.000 1.130 111 A HN 0.779 nan 8.150 nan 0.000 0.496 112 I N 1.538 122.060 120.570 -0.081 0.000 2.439 112 I HA 0.568 4.728 4.170 -0.017 0.000 0.285 112 I C -0.023 176.056 176.117 -0.063 0.000 1.021 112 I CA -0.078 61.181 61.300 -0.069 0.000 1.091 112 I CB 2.137 40.109 38.000 -0.047 0.000 1.242 112 I HN 0.725 nan 8.210 nan 0.000 0.439 113 T N 1.545 116.047 114.554 -0.087 0.000 2.733 113 T HA 0.177 4.517 4.350 -0.017 0.000 0.312 113 T C 0.678 175.262 174.700 -0.193 0.000 1.590 113 T CA 0.118 62.140 62.100 -0.130 0.000 1.005 113 T CB 1.526 70.328 68.868 -0.111 0.000 1.528 113 T HN 0.713 nan 8.240 nan 0.000 0.496 114 T N -0.687 113.669 114.554 -0.330 0.000 3.067 114 T HA 0.549 4.889 4.350 -0.017 0.000 0.257 114 T C 1.289 175.857 174.700 -0.221 0.000 1.105 114 T CA 1.418 63.312 62.100 -0.343 0.000 1.104 114 T CB -0.078 68.434 68.868 -0.593 0.000 0.925 114 T HN 1.380 nan 8.240 nan 0.000 0.498 115 G N -0.058 108.632 108.800 -0.183 0.000 2.520 115 G HA2 0.449 4.399 3.960 -0.017 0.000 0.067 115 G HA3 0.449 4.399 3.960 -0.017 0.000 0.067 115 G C 0.410 175.254 174.900 -0.094 0.000 0.977 115 G CA 0.145 45.173 45.100 -0.119 0.000 1.152 115 G HN 1.250 nan 8.290 nan 0.000 0.479 116 G N -0.087 108.668 108.800 -0.075 0.000 2.601 116 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.261 116 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.261 116 G C 0.900 175.777 174.900 -0.039 0.000 1.289 116 G CA 1.181 46.251 45.100 -0.051 0.000 0.920 116 G HN 1.084 nan 8.290 nan 0.000 0.571 117 R N -0.863 119.622 120.500 -0.026 0.000 2.120 117 R HA 0.017 4.347 4.340 -0.017 0.000 0.234 117 R C 2.722 179.008 176.300 -0.023 0.000 1.123 117 R CA 1.527 57.617 56.100 -0.017 0.000 0.975 117 R CB -0.352 29.946 30.300 -0.003 0.000 0.866 117 R HN 0.401 nan 8.270 nan 0.000 0.446 118 L N 0.616 121.821 121.223 -0.030 0.000 2.083 118 L HA -0.035 4.295 4.340 -0.017 0.000 0.209 118 L C 2.004 178.844 176.870 -0.049 0.000 1.083 118 L CA 1.776 56.594 54.840 -0.036 0.000 0.752 118 L CB -0.544 41.490 42.059 -0.041 0.000 0.899 118 L HN 0.116 nan 8.230 nan 0.000 0.433 119 A N -1.563 121.224 122.820 -0.054 0.000 2.209 119 A HA -0.070 4.240 4.320 -0.017 0.000 0.212 119 A C 1.664 179.220 177.584 -0.046 0.000 1.158 119 A CA 0.821 52.824 52.037 -0.057 0.000 0.742 119 A CB -0.303 18.661 19.000 -0.060 0.000 0.790 119 A HN 0.585 nan 8.150 nan 0.000 0.472 120 Q N -1.061 118.717 119.800 -0.037 0.000 2.188 120 Q HA 0.306 4.636 4.340 -0.017 0.000 0.212 120 Q C 0.932 176.918 176.000 -0.024 0.000 0.846 120 Q CA 0.060 55.846 55.803 -0.027 0.000 0.989 120 Q CB 0.367 29.093 28.738 -0.020 0.000 1.114 120 Q HN 0.695 nan 8.270 nan 0.000 0.488 121 M N -0.871 118.709 119.600 -0.033 0.000 2.495 121 M HA 0.152 4.622 4.480 -0.017 0.000 0.237 121 M C 0.632 176.912 176.300 -0.033 0.000 1.131 121 M CA 0.523 55.806 55.300 -0.027 0.000 1.032 121 M CB 0.387 32.970 32.600 -0.029 0.000 1.513 121 M HN 0.350 nan 8.290 nan 0.000 0.488 122 G N 1.816 110.588 108.800 -0.046 0.000 2.143 122 G HA2 -0.207 3.743 3.960 -0.017 0.000 0.248 122 G HA3 -0.207 3.743 3.960 -0.017 0.000 0.248 122 G C 0.062 174.874 174.900 -0.147 0.000 0.991 122 G CA 0.335 45.412 45.100 -0.039 0.000 0.689 122 G HN 0.501 nan 8.290 nan 0.000 0.522 123 V N -3.168 116.579 119.914 -0.278 0.000 2.850 123 V HA 0.900 5.010 4.120 -0.017 0.000 0.315 123 V C -1.986 173.871 176.094 -0.396 0.000 1.064 123 V CA -2.945 58.974 62.300 -0.635 0.000 0.979 123 V CB 1.651 33.153 31.823 -0.534 0.000 1.039 123 V HN 0.009 nan 8.190 nan 0.000 0.452 124 P HA 0.228 nan 4.420 nan 0.000 0.262 124 P C -0.426 176.806 177.300 -0.113 0.000 1.182 124 P CA 0.700 63.733 63.100 -0.113 0.000 0.761 124 P CB 0.153 31.879 31.700 0.042 0.000 0.795 125 T N 2.563 117.090 114.554 -0.045 0.000 2.879 125 T HA 0.342 4.682 4.350 -0.017 0.000 0.290 125 T C -0.514 174.174 174.700 -0.020 0.000 0.993 125 T CA -0.460 61.601 62.100 -0.065 0.000 0.975 125 T CB 1.102 69.931 68.868 -0.065 0.000 0.981 125 T HN -0.067 nan 8.240 nan 0.000 0.439 126 V N 5.000 124.883 119.914 -0.052 0.000 2.350 126 V HA 0.389 4.499 4.120 -0.017 0.000 0.276 126 V C -0.043 176.026 176.094 -0.040 0.000 1.028 126 V CA -0.865 61.424 62.300 -0.017 0.000 0.860 126 V CB 0.872 32.678 31.823 -0.029 0.000 0.990 126 V HN 0.722 nan 8.190 nan 0.000 0.453 127 I N 6.477 127.026 120.570 -0.035 0.000 2.342 127 I HA 0.348 4.508 4.170 -0.017 0.000 0.291 127 I C 0.256 176.338 176.117 -0.058 0.000 1.010 127 I CA 0.026 61.289 61.300 -0.061 0.000 1.308 127 I CB 1.536 39.501 38.000 -0.059 0.000 1.400 127 I HN 0.496 nan 8.210 nan 0.000 0.488 128 V N 6.110 125.975 119.914 -0.082 0.000 2.850 128 V HA 0.701 4.811 4.120 -0.017 0.000 0.315 128 V C -2.429 173.606 176.094 -0.098 0.000 1.064 128 V CA -2.032 60.226 62.300 -0.070 0.000 0.979 128 V CB 1.305 33.099 31.823 -0.049 0.000 1.039 128 V HN 0.556 nan 8.190 nan 0.000 0.452 129 P HA 0.262 nan 4.420 nan 0.000 0.272 129 P C -0.697 176.538 177.300 -0.107 0.000 1.223 129 P CA -0.207 62.829 63.100 -0.106 0.000 0.784 129 P CB 0.539 32.168 31.700 -0.119 0.000 0.923 130 K N 0.685 121.028 120.400 -0.094 0.000 2.138 130 K HA 0.612 4.923 4.320 -0.017 0.000 0.251 130 K C 0.289 176.858 176.600 -0.051 0.000 1.015 130 K CA -0.458 55.839 56.287 0.017 0.000 0.917 130 K CB 0.676 33.183 32.500 0.011 0.000 1.021 130 K HN 0.582 nan 8.250 nan 0.000 0.485 131 A N 0.160 123.010 122.820 0.051 0.000 2.566 131 A HA 0.330 4.640 4.320 -0.017 0.000 0.291 131 A C 0.636 178.186 177.584 -0.056 0.000 1.278 131 A CA -0.546 51.434 52.037 -0.096 0.000 0.711 131 A CB 0.989 19.892 19.000 -0.161 0.000 1.332 131 A HN 0.533 nan 8.150 nan 0.000 0.478 132 S N -1.235 114.413 115.700 -0.086 0.000 2.453 132 S HA 0.399 4.859 4.470 -0.017 0.000 0.231 132 S C 0.606 175.128 174.600 -0.130 0.000 1.005 132 S CA 1.292 59.445 58.200 -0.079 0.000 0.949 132 S CB -0.296 62.862 63.200 -0.070 0.000 0.774 132 S HN 1.640 nan 8.310 nan 0.000 0.510 133 A N -0.164 122.509 122.820 -0.244 0.000 2.608 133 A HA 0.616 4.926 4.320 -0.017 0.000 0.292 133 A C -2.540 174.682 177.584 -0.604 0.000 1.066 133 A CA -1.071 50.763 52.037 -0.337 0.000 0.676 133 A CB 0.167 19.049 19.000 -0.196 0.000 1.277 133 A HN -0.053 nan 8.150 nan 0.000 0.413 134 P HA -0.249 nan 4.420 nan 0.000 0.216 134 P C 1.534 178.656 177.300 -0.297 0.000 1.157 134 P CA 2.122 64.801 63.100 -0.701 0.000 0.880 134 P CB -0.065 31.436 31.700 -0.333 0.000 0.791 135 R N -0.167 120.238 120.500 -0.159 0.000 2.120 135 R HA -0.010 4.321 4.340 -0.017 0.000 0.234 135 R C 1.980 178.326 176.300 0.077 0.000 1.123 135 R CA 1.711 57.810 56.100 -0.002 0.000 0.975 135 R CB -1.493 28.837 30.300 0.050 0.000 0.866 135 R HN 0.055 nan 8.270 nan 0.000 0.446 136 A N 1.102 123.876 122.820 -0.077 0.000 2.168 136 A HA 0.243 4.553 4.320 -0.017 0.000 0.215 136 A C 1.971 179.624 177.584 0.114 0.000 1.152 136 A CA 0.888 52.904 52.037 -0.036 0.000 0.716 136 A CB -0.103 18.767 19.000 -0.217 0.000 0.794 136 A HN 0.495 nan 8.150 nan 0.000 0.465 137 A N -0.852 121.920 122.820 -0.080 0.000 2.460 137 A HA 0.433 4.743 4.320 -0.017 0.000 0.258 137 A C 1.499 178.976 177.584 -0.179 0.000 1.300 137 A CA 0.127 52.097 52.037 -0.113 0.000 0.913 137 A CB -0.448 18.515 19.000 -0.061 0.000 1.031 137 A HN 0.437 nan 8.150 nan 0.000 0.512 138 L N 0.891 121.939 121.223 -0.291 0.000 2.043 138 L HA -0.057 4.273 4.340 -0.017 0.000 0.212 138 L C -0.859 175.753 176.870 -0.431 0.000 1.075 138 L CA 2.592 57.218 54.840 -0.356 0.000 0.752 138 L CB -1.038 40.788 42.059 -0.388 0.000 0.891 138 L HN 0.179 nan 8.230 nan 0.000 0.432 139 P HA -0.213 nan 4.420 nan 0.000 0.215 139 P C 1.436 178.657 177.300 -0.133 0.000 1.153 139 P CA 1.736 64.609 63.100 -0.378 0.000 0.853 139 P CB -0.340 31.127 31.700 -0.389 0.000 0.788 140 Q N -0.328 119.418 119.800 -0.089 0.000 2.123 140 Q HA -0.069 4.261 4.340 -0.017 0.000 0.199 140 Q C 2.161 178.160 176.000 -0.002 0.000 0.966 140 Q CA 1.318 57.113 55.803 -0.014 0.000 0.845 140 Q CB -1.365 27.363 28.738 -0.016 0.000 0.907 140 Q HN 0.283 nan 8.270 nan 0.000 0.439 141 L N 0.257 121.470 121.223 -0.017 0.000 2.027 141 L HA -0.156 4.174 4.340 -0.017 0.000 0.206 141 L C 2.530 179.411 176.870 0.019 0.000 1.074 141 L CA 0.802 55.648 54.840 0.010 0.000 0.745 141 L CB -0.495 41.574 42.059 0.018 0.000 0.898 141 L HN 0.176 nan 8.230 nan 0.000 0.433 142 L N -0.214 121.012 121.223 0.005 0.000 2.027 142 L HA -0.162 4.168 4.340 -0.017 0.000 0.206 142 L C 2.741 179.650 176.870 0.064 0.000 1.074 142 L CA 2.454 57.324 54.840 0.050 0.000 0.745 142 L CB -0.779 41.315 42.059 0.058 0.000 0.898 142 L HN 0.423 nan 8.230 nan 0.000 0.433 143 T N -2.981 111.599 114.554 0.043 0.000 2.867 143 T HA -0.054 4.287 4.350 -0.017 0.000 0.268 143 T C 1.910 176.693 174.700 0.139 0.000 1.057 143 T CA 0.888 63.018 62.100 0.049 0.000 1.136 143 T CB -0.845 68.061 68.868 0.062 0.000 0.874 143 T HN 0.359 nan 8.240 nan 0.000 0.466 144 A N 2.150 125.049 122.820 0.131 0.000 1.883 144 A HA 0.243 4.553 4.320 -0.017 0.000 0.217 144 A C 2.858 180.510 177.584 0.112 0.000 1.186 144 A CA 2.082 54.201 52.037 0.136 0.000 0.624 144 A CB -1.492 17.544 19.000 0.059 0.000 0.822 144 A HN 0.761 nan 8.150 nan 0.000 0.444 145 A N -0.481 122.384 122.820 0.075 0.000 1.902 145 A HA -0.013 4.297 4.320 -0.017 0.000 0.217 145 A C 2.185 179.828 177.584 0.098 0.000 1.181 145 A CA 1.462 53.542 52.037 0.070 0.000 0.623 145 A CB -0.594 18.453 19.000 0.077 0.000 0.818 145 A HN 0.475 nan 8.150 nan 0.000 0.443 146 L N -1.380 119.894 121.223 0.085 0.000 2.046 146 L HA -0.193 4.137 4.340 -0.017 0.000 0.208 146 L C 2.649 179.510 176.870 -0.015 0.000 1.077 146 L CA 1.277 56.137 54.840 0.034 0.000 0.747 146 L CB -0.732 41.296 42.059 -0.052 0.000 0.896 146 L HN 0.470 nan 8.230 nan 0.000 0.432 147 H N -0.800 118.307 119.070 0.061 0.000 2.387 147 H HA -0.112 4.433 4.556 -0.017 0.000 0.299 147 H C 2.385 177.795 175.328 0.137 0.000 1.090 147 H CA 1.572 57.666 56.048 0.078 0.000 1.332 147 H CB -0.019 29.794 29.762 0.085 0.000 1.386 147 H HN 0.156 nan 8.280 nan 0.000 0.516 148 V N 0.413 120.469 119.914 0.237 0.000 2.295 148 V HA -0.202 3.908 4.120 -0.017 0.000 0.246 148 V C 2.782 179.005 176.094 0.214 0.000 1.049 148 V CA 1.296 63.711 62.300 0.192 0.000 1.024 148 V CB -0.634 31.138 31.823 -0.084 0.000 0.648 148 V HN 0.173 nan 8.190 nan 0.000 0.447 149 V N 0.322 120.332 119.914 0.160 0.000 2.343 149 V HA -0.269 3.841 4.120 -0.017 0.000 0.247 149 V C 2.713 178.879 176.094 0.120 0.000 1.051 149 V CA 2.038 64.440 62.300 0.170 0.000 1.036 149 V CB -1.159 30.679 31.823 0.025 0.000 0.654 149 V HN 0.564 nan 8.190 nan 0.000 0.451 150 A N -0.028 122.814 122.820 0.038 0.000 1.902 150 A HA -0.292 4.018 4.320 -0.017 0.000 0.217 150 A C 2.338 179.957 177.584 0.059 0.000 1.181 150 A CA 2.345 54.380 52.037 -0.003 0.000 0.623 150 A CB -0.481 18.511 19.000 -0.013 0.000 0.818 150 A HN 0.565 nan 8.150 nan 0.000 0.443 151 K N -0.533 119.944 120.400 0.128 0.000 2.057 151 K HA -0.050 4.260 4.320 -0.017 0.000 0.206 151 K C 1.703 178.348 176.600 0.075 0.000 1.050 151 K CA 1.572 57.922 56.287 0.105 0.000 0.935 151 K CB -0.182 32.411 32.500 0.155 0.000 0.715 151 K HN 0.213 nan 8.250 nan 0.000 0.439 152 V N 0.122 120.106 119.914 0.118 0.000 2.407 152 V HA -0.148 3.962 4.120 -0.017 0.000 0.245 152 V C 1.517 177.494 176.094 -0.194 0.000 1.041 152 V CA 1.389 63.675 62.300 -0.025 0.000 1.040 152 V CB -0.408 31.403 31.823 -0.021 0.000 0.671 152 V HN 0.299 nan 8.190 nan 0.000 0.455 153 Y N 0.090 120.375 120.300 -0.024 0.000 2.481 153 Y HA 0.432 4.972 4.550 -0.017 0.000 0.258 153 Y C 2.001 177.845 175.900 -0.093 0.000 1.103 153 Y CA 0.541 58.601 58.100 -0.066 0.000 1.287 153 Y CB 0.253 38.639 38.460 -0.123 0.000 1.108 153 Y HN 0.310 nan 8.280 nan 0.000 0.529 154 G N 1.159 109.977 108.800 0.031 0.000 2.153 154 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.252 154 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.252 154 G C 0.135 174.988 174.900 -0.079 0.000 0.994 154 G CA 0.144 45.230 45.100 -0.023 0.000 0.698 154 G HN 0.298 nan 8.290 nan 0.000 0.521 155 I N 0.801 121.280 120.570 -0.152 0.000 2.575 155 I HA 0.175 4.335 4.170 -0.017 0.000 0.285 155 I C 0.455 176.412 176.117 -0.267 0.000 1.085 155 I CA -0.467 60.645 61.300 -0.312 0.000 1.403 155 I CB 0.773 38.350 38.000 -0.704 0.000 1.409 155 I HN 0.019 nan 8.210 nan 0.000 0.557 156 D N 5.565 125.826 120.400 -0.233 0.000 2.344 156 D HA 0.071 4.701 4.640 -0.017 0.000 0.253 156 D C 0.741 176.899 176.300 -0.236 0.000 1.255 156 D CA -0.130 53.752 54.000 -0.197 0.000 0.894 156 D CB 1.113 41.817 40.800 -0.159 0.000 1.067 156 D HN 0.323 nan 8.370 nan 0.000 0.492 157 V N 0.928 120.704 119.914 -0.229 0.000 3.647 157 V HA 0.177 4.287 4.120 -0.017 0.000 0.279 157 V C 0.572 176.511 176.094 -0.258 0.000 1.314 157 V CA -0.283 61.891 62.300 -0.211 0.000 1.125 157 V CB -1.054 30.653 31.823 -0.193 0.000 0.907 157 V HN 0.660 nan 8.190 nan 0.000 0.434 158 K N 1.162 121.411 120.400 -0.252 0.000 3.244 158 K HA -0.132 4.178 4.320 -0.017 0.000 0.270 158 K C -0.177 176.289 176.600 -0.223 0.000 1.016 158 K CA 0.409 56.540 56.287 -0.261 0.000 0.754 158 K CB -1.581 30.707 32.500 -0.354 0.000 1.326 158 K HN 0.463 nan 8.250 nan 0.000 0.465 159 I N 2.312 122.766 120.570 -0.194 0.000 2.598 159 I HA 0.060 4.220 4.170 -0.017 0.000 0.284 159 I C -0.756 175.306 176.117 -0.092 0.000 1.140 159 I CA -1.517 59.694 61.300 -0.148 0.000 1.420 159 I CB -0.643 37.264 38.000 -0.155 0.000 1.387 159 I HN 0.173 nan 8.210 nan 0.000 0.553 160 P HA 0.276 nan 4.420 nan 0.000 0.282 160 P C 0.366 177.661 177.300 -0.009 0.000 1.259 160 P CA -0.469 62.606 63.100 -0.040 0.000 0.826 160 P CB 1.624 33.318 31.700 -0.011 0.000 1.064 161 E N 0.144 120.338 120.200 -0.009 0.000 2.107 161 E HA 0.043 4.383 4.350 -0.017 0.000 0.191 161 E C 1.103 177.715 176.600 0.020 0.000 0.982 161 E CA 1.088 57.492 56.400 0.006 0.000 0.809 161 E CB -0.106 29.593 29.700 -0.000 0.000 0.756 161 E HN 0.748 nan 8.360 nan 0.000 0.459 162 G N -0.787 108.028 108.800 0.025 0.000 2.782 162 G HA2 0.583 4.533 3.960 -0.017 0.000 0.304 162 G HA3 0.583 4.533 3.960 -0.017 0.000 0.304 162 G C -1.238 173.699 174.900 0.062 0.000 1.315 162 G CA -0.742 44.383 45.100 0.041 0.000 0.791 162 G HN -0.005 nan 8.290 nan 0.000 0.519 163 L N 0.238 121.507 121.223 0.077 0.000 2.303 163 L HA 0.512 4.842 4.340 -0.017 0.000 0.266 163 L C -0.109 176.814 176.870 0.089 0.000 1.011 163 L CA -1.180 53.725 54.840 0.107 0.000 0.818 163 L CB 1.821 43.967 42.059 0.144 0.000 1.326 163 L HN 0.381 nan 8.230 nan 0.000 0.435 164 E N 1.077 121.341 120.200 0.105 0.000 2.404 164 E HA 0.201 4.541 4.350 -0.017 0.000 0.261 164 E C -2.253 174.385 176.600 0.062 0.000 1.074 164 E CA -1.620 54.831 56.400 0.086 0.000 0.917 164 E CB -0.098 29.666 29.700 0.106 0.000 0.965 164 E HN 0.254 nan 8.360 nan 0.000 0.433 165 P HA 0.097 nan 4.420 nan 0.000 0.268 165 P C -2.399 174.907 177.300 0.009 0.000 1.208 165 P CA -0.839 62.273 63.100 0.020 0.000 0.777 165 P CB -0.457 31.252 31.700 0.015 0.000 0.875 166 P HA -0.027 nan 4.420 nan 0.000 0.264 166 P C -0.115 177.160 177.300 -0.042 0.000 1.183 166 P CA 0.383 63.454 63.100 -0.049 0.000 0.763 166 P CB 0.099 31.750 31.700 -0.080 0.000 0.807 167 N N 2.925 121.603 118.700 -0.036 0.000 2.521 167 N HA 0.003 4.733 4.740 -0.017 0.000 0.236 167 N C 0.687 176.141 175.510 -0.093 0.000 1.067 167 N CA 0.115 53.151 53.050 -0.025 0.000 0.939 167 N CB 0.103 38.613 38.487 0.038 0.000 1.201 167 N HN 0.319 nan 8.380 nan 0.000 0.511 168 E N 1.999 122.114 120.200 -0.141 0.000 2.110 168 E HA -0.152 4.188 4.350 -0.017 0.000 0.193 168 E C 1.530 177.869 176.600 -0.435 0.000 0.988 168 E CA 1.288 57.495 56.400 -0.321 0.000 0.804 168 E CB 0.112 29.657 29.700 -0.259 0.000 0.745 168 E HN 0.715 nan 8.360 nan 0.000 0.458 169 A N 1.220 123.931 122.820 -0.180 0.000 1.902 169 A HA -0.150 4.160 4.320 -0.017 0.000 0.217 169 A C 2.175 179.758 177.584 -0.003 0.000 1.181 169 A CA 1.030 53.024 52.037 -0.070 0.000 0.623 169 A CB -0.557 18.444 19.000 0.002 0.000 0.818 169 A HN 0.131 nan 8.150 nan 0.000 0.443 170 L N -0.766 120.477 121.223 0.034 0.000 2.109 170 L HA -0.121 4.209 4.340 -0.017 0.000 0.207 170 L C 2.457 179.383 176.870 0.094 0.000 1.086 170 L CA 0.919 55.854 54.840 0.158 0.000 0.760 170 L CB -0.519 41.678 42.059 0.232 0.000 0.910 170 L HN 0.371 nan 8.230 nan 0.000 0.437 171 I N -0.543 120.002 120.570 -0.042 0.000 2.163 171 I HA -0.351 3.809 4.170 -0.017 0.000 0.243 171 I C 2.431 178.592 176.117 0.073 0.000 1.085 171 I CA 1.612 62.877 61.300 -0.059 0.000 1.347 171 I CB -0.433 37.477 38.000 -0.150 0.000 1.044 171 I HN 0.297 nan 8.210 nan 0.000 0.408 172 H N -0.039 119.056 119.070 0.043 0.000 2.387 172 H HA -0.175 4.371 4.556 -0.017 0.000 0.299 172 H C 2.254 177.629 175.328 0.080 0.000 1.090 172 H CA 1.053 57.130 56.048 0.048 0.000 1.332 172 H CB 0.051 29.835 29.762 0.037 0.000 1.386 172 H HN 0.221 nan 8.280 nan 0.000 0.516 173 K N 1.060 121.594 120.400 0.224 0.000 2.057 173 K HA -0.111 4.199 4.320 -0.017 0.000 0.206 173 K C 1.992 178.730 176.600 0.231 0.000 1.050 173 K CA 0.810 57.227 56.287 0.216 0.000 0.935 173 K CB 0.039 32.688 32.500 0.248 0.000 0.715 173 K HN 0.205 nan 8.250 nan 0.000 0.439 174 L N 0.269 121.627 121.223 0.225 0.000 2.093 174 L HA -0.170 4.160 4.340 -0.017 0.000 0.208 174 L C 2.267 179.289 176.870 0.254 0.000 1.085 174 L CA 0.666 55.643 54.840 0.229 0.000 0.755 174 L CB -0.299 41.829 42.059 0.115 0.000 0.904 174 L HN 0.022 nan 8.230 nan 0.000 0.435 175 V N -0.039 119.998 119.914 0.206 0.000 2.287 175 V HA -0.298 3.812 4.120 -0.017 0.000 0.248 175 V C 2.386 178.566 176.094 0.143 0.000 1.053 175 V CA 1.924 64.338 62.300 0.189 0.000 1.027 175 V CB -0.486 31.422 31.823 0.142 0.000 0.646 175 V HN 0.477 nan 8.190 nan 0.000 0.447 176 E N -0.299 119.971 120.200 0.117 0.000 2.051 176 E HA -0.226 4.115 4.350 -0.017 0.000 0.192 176 E C 2.289 178.914 176.600 0.041 0.000 0.991 176 E CA 1.381 57.824 56.400 0.071 0.000 0.799 176 E CB -0.161 29.579 29.700 0.066 0.000 0.748 176 E HN 0.656 nan 8.360 nan 0.000 0.449 177 E N -0.039 120.190 120.200 0.049 0.000 2.106 177 E HA -0.126 4.214 4.350 -0.017 0.000 0.192 177 E C 1.668 178.132 176.600 -0.227 0.000 0.984 177 E CA 0.641 57.003 56.400 -0.063 0.000 0.806 177 E CB -0.052 29.627 29.700 -0.035 0.000 0.750 177 E HN 0.200 nan 8.360 nan 0.000 0.458 178 F N 1.389 121.196 119.950 -0.238 0.000 2.748 178 F HA -0.054 4.463 4.527 -0.018 0.000 0.299 178 F C 2.362 178.028 175.800 -0.224 0.000 1.154 178 F CA 0.566 58.321 58.000 -0.407 0.000 1.446 178 F CB 0.153 38.538 39.000 -1.025 0.000 1.112 178 F HN -0.075 nan 8.300 nan 0.000 0.584 179 Q N 0.492 120.287 119.800 -0.009 0.000 2.297 179 Q HA -0.177 4.153 4.340 -0.017 0.000 0.208 179 Q C 1.525 177.498 176.000 -0.044 0.000 0.981 179 Q CA 1.148 56.949 55.803 -0.003 0.000 0.876 179 Q CB -0.260 28.483 28.738 0.007 0.000 0.921 179 Q HN 0.454 nan 8.270 nan 0.000 0.446 180 K N 0.454 120.791 120.400 -0.105 0.000 2.444 180 K HA 0.079 4.389 4.320 -0.017 0.000 0.193 180 K C -0.222 176.295 176.600 -0.138 0.000 1.024 180 K CA -0.264 55.956 56.287 -0.112 0.000 1.077 180 K CB 0.340 32.765 32.500 -0.124 0.000 0.833 180 K HN -0.072 nan 8.250 nan 0.000 0.517 181 R N 0.551 120.956 120.500 -0.158 0.000 3.188 181 R HA -0.132 4.198 4.340 -0.017 0.000 0.247 181 R C -2.622 173.555 176.300 -0.205 0.000 0.918 181 R CA 0.278 56.295 56.100 -0.138 0.000 0.629 181 R CB -2.096 28.177 30.300 -0.045 0.000 1.087 181 R HN 0.337 nan 8.270 nan 0.000 0.462 182 P HA 0.055 nan 4.420 nan 0.000 0.272 182 P C -0.440 176.713 177.300 -0.245 0.000 1.230 182 P CA -0.080 62.815 63.100 -0.342 0.000 0.788 182 P CB 0.714 32.084 31.700 -0.550 0.000 0.949 183 T N 2.600 117.070 114.554 -0.139 0.000 2.761 183 T HA 0.314 4.654 4.350 -0.017 0.000 0.296 183 T C 0.608 175.196 174.700 -0.186 0.000 0.934 183 T CA -0.037 61.982 62.100 -0.135 0.000 1.091 183 T CB -0.429 68.419 68.868 -0.033 0.000 0.896 183 T HN 0.193 nan 8.240 nan 0.000 0.515 184 I N 4.785 125.232 120.570 -0.204 0.000 2.352 184 I HA 0.273 4.433 4.170 -0.017 0.000 0.290 184 I C -0.010 175.945 176.117 -0.270 0.000 1.036 184 I CA -0.445 60.752 61.300 -0.171 0.000 1.336 184 I CB 0.575 38.519 38.000 -0.094 0.000 1.407 184 I HN 0.333 nan 8.210 nan 0.000 0.497 185 I N 5.846 126.279 120.570 -0.229 0.000 2.404 185 I HA 0.739 4.899 4.170 -0.017 0.000 0.293 185 I C 0.150 176.149 176.117 -0.197 0.000 0.992 185 I CA -0.340 60.785 61.300 -0.293 0.000 1.149 185 I CB 1.438 39.276 38.000 -0.270 0.000 1.315 185 I HN 0.674 nan 8.210 nan 0.000 0.446 186 A N 4.224 126.910 122.820 -0.224 0.000 2.612 186 A HA 0.872 5.182 4.320 -0.017 0.000 0.293 186 A C -0.717 176.726 177.584 -0.235 0.000 1.075 186 A CA -0.507 51.418 52.037 -0.186 0.000 0.680 186 A CB 1.415 20.326 19.000 -0.148 0.000 1.279 186 A HN 0.777 nan 8.150 nan 0.000 0.411 187 A N -0.128 122.535 122.820 -0.263 0.000 2.296 187 A HA 0.541 4.851 4.320 -0.017 0.000 0.264 187 A C 0.907 178.253 177.584 -0.396 0.000 1.097 187 A CA -0.004 51.770 52.037 -0.437 0.000 0.811 187 A CB 0.001 18.641 19.000 -0.601 0.000 1.072 187 A HN 0.816 nan 8.150 nan 0.000 0.495 188 E N 0.494 120.393 120.200 -0.502 0.000 2.160 188 E HA -0.163 4.177 4.350 -0.017 0.000 0.195 188 E C 2.203 178.717 176.600 -0.144 0.000 0.991 188 E CA 1.769 58.026 56.400 -0.239 0.000 0.810 188 E CB -0.350 29.266 29.700 -0.140 0.000 0.742 188 E HN 0.788 nan 8.360 nan 0.000 0.466 189 S N -0.514 115.114 115.700 -0.120 0.000 2.547 189 S HA -0.012 4.448 4.470 -0.017 0.000 0.235 189 S C 1.591 176.119 174.600 -0.120 0.000 0.980 189 S CA 0.593 58.765 58.200 -0.047 0.000 0.941 189 S CB -0.049 63.204 63.200 0.089 0.000 0.763 189 S HN 0.162 nan 8.310 nan 0.000 0.532 190 M N 0.305 119.825 119.600 -0.134 0.000 2.625 190 M HA 0.358 4.828 4.480 -0.017 0.000 0.396 190 M C 1.526 177.772 176.300 -0.090 0.000 1.174 190 M CA -0.286 54.939 55.300 -0.125 0.000 0.898 190 M CB 0.644 33.171 32.600 -0.122 0.000 1.450 190 M HN 0.228 nan 8.290 nan 0.000 0.522 191 R N 1.066 121.521 120.500 -0.074 0.000 2.103 191 R HA -0.123 4.207 4.340 -0.017 0.000 0.242 191 R C 1.917 178.273 176.300 0.093 0.000 1.142 191 R CA 2.259 58.370 56.100 0.019 0.000 0.960 191 R CB -0.316 29.994 30.300 0.017 0.000 0.858 191 R HN 0.486 nan 8.270 nan 0.000 0.439 192 G N 0.101 108.901 108.800 -0.000 0.000 2.418 192 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.217 192 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.217 192 G C 1.436 176.359 174.900 0.037 0.000 1.158 192 G CA 0.886 45.989 45.100 0.004 0.000 0.771 192 G HN 0.238 nan 8.290 nan 0.000 0.545 193 V N 1.618 121.533 119.914 0.002 0.000 2.295 193 V HA -0.151 3.959 4.120 -0.017 0.000 0.246 193 V C 3.333 179.480 176.094 0.090 0.000 1.049 193 V CA 2.070 64.408 62.300 0.062 0.000 1.024 193 V CB -0.975 30.874 31.823 0.043 0.000 0.648 193 V HN 0.480 nan 8.190 nan 0.000 0.447 194 A N -1.106 121.735 122.820 0.035 0.000 1.877 194 A HA -0.244 4.066 4.320 -0.017 0.000 0.216 194 A C 2.099 179.648 177.584 -0.057 0.000 1.186 194 A CA 2.012 54.031 52.037 -0.031 0.000 0.620 194 A CB -0.838 18.080 19.000 -0.137 0.000 0.822 194 A HN 0.568 nan 8.150 nan 0.000 0.443 195 Y N -0.681 119.613 120.300 -0.009 0.000 2.242 195 Y HA -0.170 4.368 4.550 -0.020 0.000 0.291 195 Y C 2.617 178.525 175.900 0.012 0.000 1.137 195 Y CA 1.788 59.885 58.100 -0.004 0.000 1.181 195 Y CB -0.130 38.316 38.460 -0.023 0.000 0.989 195 Y HN 0.317 nan 8.280 nan 0.000 0.527 196 R N 0.435 121.025 120.500 0.149 0.000 2.081 196 R HA -0.132 4.198 4.340 -0.017 0.000 0.235 196 R C 1.949 178.276 176.300 0.045 0.000 1.131 196 R CA 1.716 57.871 56.100 0.092 0.000 0.960 196 R CB -1.106 29.248 30.300 0.089 0.000 0.856 196 R HN 0.194 nan 8.270 nan 0.000 0.436 197 V N 1.354 121.296 119.914 0.048 0.000 2.295 197 V HA -0.256 3.854 4.120 -0.017 0.000 0.246 197 V C 2.472 178.616 176.094 0.083 0.000 1.049 197 V CA 2.270 64.583 62.300 0.021 0.000 1.024 197 V CB -0.626 31.246 31.823 0.082 0.000 0.648 197 V HN 0.445 nan 8.190 nan 0.000 0.447 198 K N 0.245 120.699 120.400 0.090 0.000 2.032 198 K HA -0.247 4.063 4.320 -0.017 0.000 0.209 198 K C 2.006 178.674 176.600 0.113 0.000 1.048 198 K CA 2.044 58.402 56.287 0.118 0.000 0.927 198 K CB -0.228 32.285 32.500 0.023 0.000 0.712 198 K HN 0.442 nan 8.250 nan 0.000 0.441 199 N N 0.989 119.738 118.700 0.083 0.000 2.244 199 N HA -0.126 4.604 4.740 -0.017 0.000 0.183 199 N C 1.564 177.075 175.510 0.001 0.000 1.016 199 N CA 0.949 54.035 53.050 0.060 0.000 0.866 199 N CB -0.122 38.407 38.487 0.071 0.000 0.980 199 N HN 0.294 nan 8.380 nan 0.000 0.430 200 E N 0.181 120.340 120.200 -0.068 0.000 2.072 200 E HA -0.069 4.271 4.350 -0.017 0.000 0.191 200 E C 1.796 178.200 176.600 -0.326 0.000 0.985 200 E CA 0.654 56.921 56.400 -0.222 0.000 0.801 200 E CB -0.345 29.122 29.700 -0.388 0.000 0.750 200 E HN 0.399 nan 8.360 nan 0.000 0.452 201 F N 1.704 121.540 119.950 -0.189 0.000 2.259 201 F HA -0.099 4.416 4.527 -0.020 0.000 0.298 201 F C 2.185 177.952 175.800 -0.056 0.000 1.088 201 F CA 0.626 58.528 58.000 -0.164 0.000 1.358 201 F CB -0.177 38.683 39.000 -0.233 0.000 1.040 201 F HN -0.013 nan 8.300 nan 0.000 0.505 202 N N 0.486 119.254 118.700 0.113 0.000 2.058 202 N HA -0.166 4.564 4.740 -0.017 0.000 0.191 202 N C 1.738 177.267 175.510 0.032 0.000 1.037 202 N CA 1.597 54.692 53.050 0.076 0.000 0.848 202 N CB -0.485 38.040 38.487 0.064 0.000 1.021 202 N HN 0.396 nan 8.380 nan 0.000 0.422 203 E N 0.017 120.217 120.200 -0.000 0.000 2.112 203 E HA 0.021 4.361 4.350 -0.017 0.000 0.190 203 E C 1.202 177.787 176.600 -0.026 0.000 0.979 203 E CA 0.554 56.947 56.400 -0.012 0.000 0.814 203 E CB 0.082 29.772 29.700 -0.016 0.000 0.762 203 E HN 0.329 nan 8.360 nan 0.000 0.460 204 N N 0.470 119.131 118.700 -0.065 0.000 2.349 204 N HA 0.007 4.737 4.740 -0.017 0.000 0.180 204 N C 1.438 176.915 175.510 -0.055 0.000 1.024 204 N CA 1.121 54.124 53.050 -0.078 0.000 0.869 204 N CB -0.008 38.386 38.487 -0.155 0.000 1.022 204 N HN 0.038 nan 8.380 nan 0.000 0.433 205 A N 0.331 123.125 122.820 -0.042 0.000 2.238 205 A HA 0.184 4.494 4.320 -0.017 0.000 0.210 205 A C 0.259 177.881 177.584 0.064 0.000 1.179 205 A CA 0.168 52.227 52.037 0.038 0.000 0.827 205 A CB 0.066 19.156 19.000 0.150 0.000 0.856 205 A HN 0.125 nan 8.150 nan 0.000 0.488 206 K N -0.978 119.453 120.400 0.052 0.000 3.117 206 K HA -0.172 4.138 4.320 -0.017 0.000 0.269 206 K C -0.138 176.502 176.600 0.066 0.000 1.098 206 K CA 1.254 57.570 56.287 0.049 0.000 0.785 206 K CB -2.440 30.079 32.500 0.033 0.000 1.242 206 K HN 0.898 nan 8.250 nan 0.000 0.491 207 I N -4.220 116.408 120.570 0.098 0.000 3.170 207 I HA 0.538 4.698 4.170 -0.017 0.000 0.312 207 I C -0.099 176.078 176.117 0.100 0.000 1.085 207 I CA -0.865 60.494 61.300 0.099 0.000 0.999 207 I CB 2.354 40.428 38.000 0.124 0.000 1.233 207 I HN 0.060 nan 8.210 nan 0.000 0.467 208 E N 2.979 123.225 120.200 0.078 0.000 3.037 208 E HA 0.437 4.777 4.350 -0.017 0.000 0.220 208 E C -2.522 174.109 176.600 0.052 0.000 1.142 208 E CA -2.047 54.392 56.400 0.065 0.000 0.888 208 E CB 0.768 30.496 29.700 0.046 0.000 1.329 208 E HN 0.492 nan 8.360 nan 0.000 0.409 209 P HA 0.153 nan 4.420 nan 0.000 0.286 209 P C -0.508 176.800 177.300 0.014 0.000 1.293 209 P CA -0.295 62.827 63.100 0.035 0.000 0.770 209 P CB 0.956 32.734 31.700 0.130 0.000 1.206 210 S N -2.338 113.340 115.700 -0.038 0.000 2.671 210 S HA 0.688 5.148 4.470 -0.017 0.000 0.277 210 S C -1.089 173.402 174.600 -0.181 0.000 1.165 210 S CA -0.713 57.440 58.200 -0.079 0.000 0.822 210 S CB 1.012 64.179 63.200 -0.055 0.000 1.150 210 S HN 0.188 nan 8.310 nan 0.000 0.479 211 V N 1.109 120.857 119.914 -0.278 0.000 2.709 211 V HA 0.659 4.769 4.120 -0.017 0.000 0.308 211 V C -1.111 174.736 176.094 -0.412 0.000 1.062 211 V CA -0.485 61.551 62.300 -0.440 0.000 0.901 211 V CB 1.843 33.158 31.823 -0.847 0.000 1.003 211 V HN 0.924 nan 8.190 nan 0.000 0.425 212 E N 4.077 123.980 120.200 -0.495 0.000 2.256 212 E HA 0.523 4.863 4.350 -0.017 0.000 0.268 212 E C -1.466 174.882 176.600 -0.422 0.000 0.877 212 E CA -0.656 55.439 56.400 -0.507 0.000 0.757 212 E CB 2.911 32.043 29.700 -0.945 0.000 1.183 212 E HN 0.346 nan 8.360 nan 0.000 0.418 213 I N 3.451 123.866 120.570 -0.259 0.000 2.377 213 I HA 0.360 4.520 4.170 -0.017 0.000 0.293 213 I C 0.342 176.332 176.117 -0.212 0.000 0.987 213 I CA -0.668 60.507 61.300 -0.208 0.000 1.185 213 I CB 0.968 38.911 38.000 -0.095 0.000 1.341 213 I HN 0.358 nan 8.210 nan 0.000 0.455 214 L N 7.449 128.509 121.223 -0.272 0.000 2.379 214 L HA 0.395 4.725 4.340 -0.017 0.000 0.269 214 L C -1.359 175.353 176.870 -0.264 0.000 1.084 214 L CA -1.355 53.299 54.840 -0.309 0.000 0.802 214 L CB 1.066 42.882 42.059 -0.405 0.000 1.175 214 L HN 0.369 nan 8.230 nan 0.000 0.448 215 P HA -0.059 nan 4.420 nan 0.000 0.245 215 P C 0.883 178.215 177.300 0.053 0.000 1.206 215 P CA 0.388 63.434 63.100 -0.090 0.000 0.781 215 P CB 0.413 32.161 31.700 0.080 0.000 0.994 216 E N 2.022 122.255 120.200 0.056 0.000 2.118 216 E HA -0.176 4.164 4.350 -0.017 0.000 0.195 216 E C 1.956 178.678 176.600 0.204 0.000 0.992 216 E CA 1.735 58.229 56.400 0.157 0.000 0.804 216 E CB -1.199 28.537 29.700 0.061 0.000 0.741 216 E HN 0.130 nan 8.360 nan 0.000 0.458 217 A N -0.413 122.457 122.820 0.083 0.000 2.121 217 A HA -0.146 4.164 4.320 -0.017 0.000 0.218 217 A C 1.577 179.386 177.584 0.375 0.000 1.154 217 A CA 1.323 53.478 52.037 0.197 0.000 0.679 217 A CB -0.937 18.071 19.000 0.013 0.000 0.795 217 A HN 0.524 nan 8.150 nan 0.000 0.458 218 H N -1.839 117.308 119.070 0.128 0.000 2.563 218 H HA 0.004 4.550 4.556 -0.016 0.000 0.272 218 H C 0.681 175.819 175.328 -0.317 0.000 1.005 218 H CA 0.495 56.494 56.048 -0.082 0.000 1.171 218 H CB 0.147 29.788 29.762 -0.201 0.000 1.351 218 H HN 0.631 nan 8.280 nan 0.000 0.602 219 H N -0.573 118.618 119.070 0.201 0.000 2.672 219 H HA 0.093 4.639 4.556 -0.017 0.000 0.277 219 H C 0.315 175.702 175.328 0.098 0.000 1.074 219 H CA 0.346 56.465 56.048 0.118 0.000 1.173 219 H CB 0.682 30.500 29.762 0.093 0.000 1.558 219 H HN 0.624 nan 8.280 nan 0.000 0.539 220 N N -1.479 117.335 118.700 0.191 0.000 2.694 220 N HA -0.154 4.576 4.740 -0.017 0.000 0.353 220 N C 1.257 176.849 175.510 0.137 0.000 0.626 220 N CA -0.181 52.958 53.050 0.147 0.000 1.589 220 N CB -0.297 38.286 38.487 0.159 0.000 1.286 220 N HN 0.087 nan 8.380 nan 0.000 1.715 221 W N 1.909 123.231 121.300 0.037 0.000 2.305 221 W HA -0.041 4.611 4.660 -0.014 0.000 0.308 221 W C 1.764 178.293 176.519 0.016 0.000 1.226 221 W CA 1.928 59.285 57.345 0.021 0.000 1.253 221 W CB -0.455 29.014 29.460 0.016 0.000 1.146 221 W HN 0.277 nan 8.180 nan 0.000 0.507 222 I N 1.429 121.852 120.570 -0.245 0.000 2.248 222 I HA -0.292 3.868 4.170 -0.017 0.000 0.248 222 I C 2.240 178.051 176.117 -0.510 0.000 1.107 222 I CA 2.417 63.336 61.300 -0.636 0.000 1.373 222 I CB -0.715 37.184 38.000 -0.170 0.000 1.055 222 I HN 0.043 nan 8.210 nan 0.000 0.418 223 E N 0.114 120.144 120.200 -0.283 0.000 2.150 223 E HA -0.061 4.279 4.350 -0.017 0.000 0.193 223 E C 2.000 178.465 176.600 -0.224 0.000 0.985 223 E CA 1.273 57.549 56.400 -0.207 0.000 0.814 223 E CB -0.490 29.145 29.700 -0.109 0.000 0.752 223 E HN 0.513 nan 8.360 nan 0.000 0.466 224 G N -0.671 107.968 108.800 -0.268 0.000 3.126 224 G HA2 -0.021 3.929 3.960 -0.017 0.000 0.224 224 G HA3 -0.021 3.929 3.960 -0.017 0.000 0.224 224 G C 0.206 174.931 174.900 -0.293 0.000 1.142 224 G CA 0.109 45.081 45.100 -0.214 0.000 0.759 224 G HN 0.183 nan 8.290 nan 0.000 0.550 225 S N 1.102 116.468 115.700 -0.556 0.000 2.546 225 S HA 0.114 4.574 4.470 -0.017 0.000 0.290 225 S C 1.067 175.526 174.600 -0.236 0.000 1.262 225 S CA 0.741 58.612 58.200 -0.548 0.000 1.083 225 S CB 0.235 62.878 63.200 -0.927 0.000 0.859 225 S HN 0.659 nan 8.310 nan 0.000 0.495 226 E N 3.561 123.701 120.200 -0.100 0.000 2.753 226 E HA 0.226 4.566 4.350 -0.017 0.000 0.218 226 E C 0.008 176.597 176.600 -0.017 0.000 0.956 226 E CA -0.547 55.818 56.400 -0.059 0.000 1.244 226 E CB 0.329 29.997 29.700 -0.053 0.000 1.114 226 E HN 0.509 nan 8.360 nan 0.000 0.530 227 R N 0.954 121.466 120.500 0.021 0.000 2.828 227 R HA 0.709 5.039 4.340 -0.017 0.000 0.264 227 R C -0.154 176.158 176.300 0.020 0.000 1.022 227 R CA -0.559 55.553 56.100 0.021 0.000 1.021 227 R CB 1.331 31.655 30.300 0.041 0.000 1.163 227 R HN 0.116 nan 8.270 nan 0.000 0.494 228 A N 1.071 123.877 122.820 -0.023 0.000 2.555 228 A HA 0.228 4.538 4.320 -0.017 0.000 0.233 228 A C -0.127 177.438 177.584 -0.031 0.000 1.060 228 A CA 0.040 52.051 52.037 -0.043 0.000 0.759 228 A CB 0.277 19.217 19.000 -0.099 0.000 0.995 228 A HN 0.343 nan 8.150 nan 0.000 0.506 229 V N 2.640 122.548 119.914 -0.011 0.000 2.540 229 V HA 0.451 4.561 4.120 -0.017 0.000 0.302 229 V C -0.450 175.629 176.094 -0.025 0.000 1.035 229 V CA -0.467 61.843 62.300 0.016 0.000 0.873 229 V CB 1.830 33.725 31.823 0.120 0.000 0.992 229 V HN 0.642 nan 8.190 nan 0.000 0.428 230 V N 4.243 124.124 119.914 -0.055 0.000 2.376 230 V HA 0.745 4.855 4.120 -0.017 0.000 0.287 230 V C 0.296 176.419 176.094 0.047 0.000 1.015 230 V CA -0.446 61.868 62.300 0.024 0.000 0.834 230 V CB 1.519 33.306 31.823 -0.061 0.000 1.001 230 V HN 0.985 nan 8.190 nan 0.000 0.428 231 A N 6.393 129.271 122.820 0.096 0.000 2.312 231 A HA 0.935 5.245 4.320 -0.017 0.000 0.328 231 A C -0.761 176.876 177.584 0.088 0.000 1.158 231 A CA -0.525 51.539 52.037 0.046 0.000 0.821 231 A CB 0.868 19.886 19.000 0.030 0.000 1.170 231 A HN 0.781 nan 8.150 nan 0.000 0.490 232 L N 1.204 122.433 121.223 0.010 0.000 2.346 232 L HA 0.743 5.073 4.340 -0.017 0.000 0.276 232 L C 0.305 177.132 176.870 -0.072 0.000 1.006 232 L CA -0.404 54.420 54.840 -0.026 0.000 0.817 232 L CB 2.127 44.145 42.059 -0.069 0.000 1.272 232 L HN 0.801 nan 8.230 nan 0.000 0.421 233 T N 0.323 114.821 114.554 -0.094 0.000 2.778 233 T HA 0.663 5.003 4.350 -0.017 0.000 0.293 233 T C -1.514 173.103 174.700 -0.139 0.000 1.144 233 T CA -0.386 61.653 62.100 -0.101 0.000 1.010 233 T CB 2.111 70.935 68.868 -0.073 0.000 1.325 233 T HN 0.601 nan 8.240 nan 0.000 0.515 234 S N 0.300 115.917 115.700 -0.138 0.000 2.537 234 S HA 0.561 5.021 4.470 -0.017 0.000 0.271 234 S C -2.373 172.095 174.600 -0.219 0.000 1.148 234 S CA -1.116 56.969 58.200 -0.191 0.000 0.868 234 S CB 2.005 65.107 63.200 -0.163 0.000 1.115 234 S HN 0.530 nan 8.310 nan 0.000 0.461 235 P HA 0.033 nan 4.420 nan 0.000 0.230 235 P C 0.462 177.598 177.300 -0.272 0.000 1.158 235 P CA 1.024 63.938 63.100 -0.310 0.000 0.769 235 P CB -0.264 31.222 31.700 -0.357 0.000 0.807 236 H N -0.619 118.369 119.070 -0.136 0.000 2.595 236 H HA 0.182 4.727 4.556 -0.017 0.000 0.265 236 H C 1.481 176.594 175.328 -0.358 0.000 0.953 236 H CA -0.519 55.366 56.048 -0.272 0.000 1.197 236 H CB 0.036 29.577 29.762 -0.369 0.000 1.438 236 H HN 0.187 nan 8.280 nan 0.000 0.531 237 I N -0.456 120.023 120.570 -0.152 0.000 3.021 237 I HA 0.330 4.491 4.170 -0.017 0.000 0.303 237 I C -2.416 173.622 176.117 -0.131 0.000 1.044 237 I CA -2.554 58.655 61.300 -0.151 0.000 1.266 237 I CB 0.503 38.466 38.000 -0.062 0.000 1.447 237 I HN -0.271 nan 8.210 nan 0.000 0.593 238 P HA 0.010 nan 4.420 nan 0.000 0.266 238 P C 0.169 177.395 177.300 -0.123 0.000 1.193 238 P CA -0.199 62.781 63.100 -0.200 0.000 0.770 238 P CB 0.442 31.906 31.700 -0.393 0.000 0.836 239 K N 2.441 122.786 120.400 -0.091 0.000 2.063 239 K HA -0.203 4.107 4.320 -0.017 0.000 0.208 239 K C 1.495 178.080 176.600 -0.025 0.000 1.048 239 K CA 1.929 58.187 56.287 -0.047 0.000 0.928 239 K CB -0.315 32.163 32.500 -0.036 0.000 0.713 239 K HN 0.425 nan 8.250 nan 0.000 0.442 240 E N -0.822 119.348 120.200 -0.049 0.000 2.118 240 E HA -0.154 4.186 4.350 -0.017 0.000 0.195 240 E C 1.961 178.623 176.600 0.102 0.000 0.992 240 E CA 1.380 57.781 56.400 0.003 0.000 0.804 240 E CB -0.220 29.459 29.700 -0.035 0.000 0.741 240 E HN 0.560 nan 8.360 nan 0.000 0.458 241 H N -0.186 118.862 119.070 -0.036 0.000 2.357 241 H HA -0.034 4.512 4.556 -0.016 0.000 0.301 241 H C 2.082 177.382 175.328 -0.047 0.000 1.082 241 H CA 0.880 56.898 56.048 -0.051 0.000 1.342 241 H CB 0.163 29.880 29.762 -0.076 0.000 1.389 241 H HN 0.188 nan 8.280 nan 0.000 0.511 242 Q N 0.728 120.574 119.800 0.078 0.000 2.084 242 Q HA -0.173 4.157 4.340 -0.017 0.000 0.202 242 Q C 2.006 178.022 176.000 0.026 0.000 0.978 242 Q CA 1.400 57.215 55.803 0.019 0.000 0.844 242 Q CB 0.034 28.764 28.738 -0.012 0.000 0.898 242 Q HN 0.600 nan 8.270 nan 0.000 0.426 243 E N 0.073 120.296 120.200 0.039 0.000 2.110 243 E HA -0.142 4.198 4.350 -0.017 0.000 0.193 243 E C 2.108 178.757 176.600 0.081 0.000 0.988 243 E CA 0.471 56.899 56.400 0.046 0.000 0.804 243 E CB 0.090 29.815 29.700 0.042 0.000 0.745 243 E HN 0.167 nan 8.360 nan 0.000 0.458 244 R N 0.464 121.027 120.500 0.105 0.000 2.081 244 R HA -0.101 4.229 4.340 -0.017 0.000 0.235 244 R C 2.385 178.776 176.300 0.152 0.000 1.131 244 R CA 0.869 57.069 56.100 0.166 0.000 0.960 244 R CB -0.737 29.596 30.300 0.055 0.000 0.856 244 R HN 0.144 nan 8.270 nan 0.000 0.436 245 V N 1.626 121.571 119.914 0.052 0.000 2.307 245 V HA -0.227 3.883 4.120 -0.017 0.000 0.245 245 V C 2.352 178.481 176.094 0.059 0.000 1.045 245 V CA 1.657 63.977 62.300 0.033 0.000 1.024 245 V CB -0.404 31.410 31.823 -0.016 0.000 0.651 245 V HN 0.311 nan 8.190 nan 0.000 0.449 246 K N 0.452 120.877 120.400 0.042 0.000 2.063 246 K HA -0.178 4.132 4.320 -0.017 0.000 0.208 246 K C 2.267 178.891 176.600 0.041 0.000 1.048 246 K CA 1.635 57.939 56.287 0.028 0.000 0.928 246 K CB -0.458 32.050 32.500 0.013 0.000 0.713 246 K HN 0.477 nan 8.250 nan 0.000 0.442 247 A N 0.958 123.815 122.820 0.062 0.000 2.015 247 A HA -0.122 4.188 4.320 -0.017 0.000 0.219 247 A C 2.156 179.759 177.584 0.032 0.000 1.163 247 A CA 1.761 53.816 52.037 0.031 0.000 0.646 247 A CB -0.721 18.289 19.000 0.017 0.000 0.806 247 A HN 0.255 nan 8.150 nan 0.000 0.448 248 T N -0.328 114.312 114.554 0.144 0.000 2.674 248 T HA -0.123 4.217 4.350 -0.017 0.000 0.265 248 T C 1.838 176.603 174.700 0.108 0.000 1.039 248 T CA 1.703 63.926 62.100 0.204 0.000 1.150 248 T CB -0.435 68.630 68.868 0.328 0.000 0.864 248 T HN 0.155 nan 8.240 nan 0.000 0.427 249 V N 1.544 121.506 119.914 0.080 0.000 2.626 249 V HA -0.126 3.984 4.120 -0.017 0.000 0.252 249 V C 2.439 178.539 176.094 0.011 0.000 1.067 249 V CA 1.425 63.751 62.300 0.044 0.000 1.081 249 V CB -0.670 31.168 31.823 0.026 0.000 0.686 249 V HN 0.541 nan 8.190 nan 0.000 0.468 250 E N 0.031 120.232 120.200 0.002 0.000 2.085 250 E HA -0.220 4.120 4.350 -0.017 0.000 0.194 250 E C 2.089 178.670 176.600 -0.031 0.000 0.994 250 E CA 1.658 58.047 56.400 -0.018 0.000 0.801 250 E CB -0.130 29.556 29.700 -0.023 0.000 0.743 250 E HN 0.590 nan 8.360 nan 0.000 0.453 251 I N -0.170 120.377 120.570 -0.039 0.000 2.429 251 I HA -0.122 4.038 4.170 -0.017 0.000 0.247 251 I C 2.094 178.171 176.117 -0.065 0.000 1.099 251 I CA 0.564 61.825 61.300 -0.065 0.000 1.422 251 I CB 0.330 38.269 38.000 -0.102 0.000 1.112 251 I HN 0.028 nan 8.210 nan 0.000 0.430 252 V N -2.048 117.837 119.914 -0.047 0.000 3.528 252 V HA 0.609 4.719 4.120 -0.017 0.000 0.294 252 V C 0.926 177.011 176.094 -0.015 0.000 1.404 252 V CA 0.082 62.350 62.300 -0.053 0.000 1.065 252 V CB -0.751 31.018 31.823 -0.090 0.000 0.904 252 V HN 0.487 nan 8.190 nan 0.000 0.435 253 G N 0.174 108.973 108.800 -0.002 0.000 2.598 253 G HA2 0.344 4.294 3.960 -0.017 0.000 0.244 253 G HA3 0.344 4.294 3.960 -0.017 0.000 0.244 253 G C 0.553 175.466 174.900 0.023 0.000 1.302 253 G CA -0.062 45.039 45.100 0.001 0.000 0.903 253 G HN 2.565 nan 8.290 nan 0.000 0.575 254 G N -2.627 106.178 108.800 0.009 0.000 2.497 254 G HA2 0.522 4.472 3.960 -0.017 0.000 0.686 254 G HA3 0.522 4.472 3.960 -0.017 0.000 0.686 254 G C 0.047 174.947 174.900 -0.000 0.000 1.288 254 G CA 0.638 45.747 45.100 0.015 0.000 0.899 254 G HN 2.654 nan 8.290 nan 0.000 0.608 255 S N -0.938 114.766 115.700 0.008 0.000 2.632 255 S HA 0.817 5.277 4.470 -0.017 0.000 0.271 255 S C 0.113 174.701 174.600 -0.020 0.000 1.260 255 S CA -0.587 57.590 58.200 -0.038 0.000 1.010 255 S CB 1.628 64.819 63.200 -0.015 0.000 0.965 255 S HN 1.002 nan 8.310 nan 0.000 0.534 256 I N 1.946 122.431 120.570 -0.142 0.000 2.478 256 I HA 0.325 4.485 4.170 -0.017 0.000 0.287 256 I C -1.519 174.475 176.117 -0.205 0.000 1.042 256 I CA -0.655 60.599 61.300 -0.078 0.000 1.067 256 I CB 1.365 39.326 38.000 -0.065 0.000 1.233 256 I HN 0.639 nan 8.210 nan 0.000 0.431 257 Y N 4.384 124.667 120.300 -0.029 0.000 2.341 257 Y HA 0.670 5.211 4.550 -0.014 0.000 0.337 257 Y C 0.482 176.292 175.900 -0.150 0.000 1.014 257 Y CA -0.729 57.343 58.100 -0.048 0.000 1.111 257 Y CB 1.899 40.373 38.460 0.023 0.000 1.194 257 Y HN 0.579 nan 8.280 nan 0.000 0.462 258 A N 3.205 126.007 122.820 -0.031 0.000 2.290 258 A HA 0.768 5.079 4.320 -0.017 0.000 0.310 258 A C -1.076 176.392 177.584 -0.194 0.000 1.202 258 A CA -0.582 51.385 52.037 -0.116 0.000 0.837 258 A CB 0.475 19.418 19.000 -0.094 0.000 1.139 258 A HN 0.541 nan 8.150 nan 0.000 0.509 259 V N 2.782 122.539 119.914 -0.262 0.000 2.588 259 V HA 0.280 4.390 4.120 -0.017 0.000 0.304 259 V C -0.110 175.892 176.094 -0.155 0.000 1.042 259 V CA -0.669 61.454 62.300 -0.295 0.000 0.877 259 V CB 1.731 33.270 31.823 -0.473 0.000 0.996 259 V HN 0.995 nan 8.190 nan 0.000 0.425 260 E N 4.320 124.470 120.200 -0.084 0.000 2.259 260 E HA 0.244 4.584 4.350 -0.017 0.000 0.281 260 E C 0.022 176.590 176.600 -0.054 0.000 1.037 260 E CA -0.394 55.974 56.400 -0.053 0.000 0.854 260 E CB 0.900 30.545 29.700 -0.092 0.000 1.051 260 E HN 0.466 nan 8.360 nan 0.000 0.409 261 M N 2.771 122.531 119.600 0.266 0.000 2.571 261 M HA 0.065 4.535 4.480 -0.017 0.000 0.235 261 M C -0.387 176.285 176.300 0.620 0.000 1.216 261 M CA 0.144 55.637 55.300 0.321 0.000 0.979 261 M CB -1.241 31.479 32.600 0.201 0.000 1.616 261 M HN 0.464 nan 8.290 nan 0.000 0.469 262 H N -2.526 116.872 119.070 0.547 0.000 2.508 262 H HA 0.368 4.915 4.556 -0.017 0.000 0.358 262 H C -2.088 173.360 175.328 0.200 0.000 1.212 262 H CA -2.219 53.972 56.048 0.238 0.000 1.356 262 H CB -0.799 28.939 29.762 -0.040 0.000 1.525 262 H HN -0.170 nan 8.280 nan 0.000 0.578 263 P HA -0.205 nan 4.420 nan 0.000 0.216 263 P C 1.389 178.851 177.300 0.270 0.000 1.150 263 P CA 1.976 65.159 63.100 0.138 0.000 0.843 263 P CB 0.195 31.820 31.700 -0.126 0.000 0.787 264 K N -0.449 120.128 120.400 0.294 0.000 2.026 264 K HA -0.108 4.202 4.320 -0.017 0.000 0.208 264 K C 2.220 179.041 176.600 0.368 0.000 1.048 264 K CA 1.882 58.340 56.287 0.285 0.000 0.929 264 K CB -1.015 31.588 32.500 0.172 0.000 0.713 264 K HN 0.093 nan 8.250 nan 0.000 0.439 265 G N 0.193 109.280 108.800 0.478 0.000 2.408 265 G HA2 -0.165 3.785 3.960 -0.017 0.000 0.217 265 G HA3 -0.165 3.785 3.960 -0.017 0.000 0.217 265 G C 1.462 176.521 174.900 0.264 0.000 1.150 265 G CA 0.693 45.944 45.100 0.252 0.000 0.776 265 G HN 0.198 nan 8.290 nan 0.000 0.542 266 V N 0.817 120.918 119.914 0.312 0.000 2.323 266 V HA -0.056 4.054 4.120 -0.017 0.000 0.244 266 V C 2.884 179.199 176.094 0.368 0.000 1.041 266 V CA 1.251 63.755 62.300 0.340 0.000 1.025 266 V CB -0.379 31.674 31.823 0.383 0.000 0.656 266 V HN 0.320 nan 8.190 nan 0.000 0.451 267 L N -0.276 121.160 121.223 0.355 0.000 2.083 267 L HA -0.147 4.183 4.340 -0.017 0.000 0.209 267 L C 2.604 179.726 176.870 0.420 0.000 1.083 267 L CA 1.486 56.562 54.840 0.394 0.000 0.752 267 L CB -0.537 41.699 42.059 0.296 0.000 0.899 267 L HN 0.315 nan 8.230 nan 0.000 0.433 268 S N -0.317 115.574 115.700 0.319 0.000 2.355 268 S HA -0.188 4.272 4.470 -0.017 0.000 0.222 268 S C 1.780 176.500 174.600 0.201 0.000 1.031 268 S CA 1.313 59.657 58.200 0.240 0.000 0.993 268 S CB -0.366 62.964 63.200 0.216 0.000 0.859 268 S HN 0.393 nan 8.310 nan 0.000 0.453 269 F N 2.112 122.125 119.950 0.105 0.000 2.113 269 F HA -0.010 4.507 4.527 -0.017 0.000 0.297 269 F C 1.800 177.605 175.800 0.009 0.000 1.103 269 F CA 1.211 59.239 58.000 0.047 0.000 1.248 269 F CB -0.170 38.864 39.000 0.057 0.000 0.999 269 F HN 0.070 nan 8.300 nan 0.000 0.475 270 L N 0.111 121.351 121.223 0.028 0.000 2.156 270 L HA -0.146 4.184 4.340 -0.017 0.000 0.208 270 L C 2.693 179.411 176.870 -0.252 0.000 1.095 270 L CA 0.838 55.630 54.840 -0.079 0.000 0.770 270 L CB -0.715 41.495 42.059 0.253 0.000 0.914 270 L HN 0.134 nan 8.230 nan 0.000 0.439 271 R N 0.651 121.014 120.500 -0.228 0.000 2.073 271 R HA -0.185 4.146 4.340 -0.017 0.000 0.234 271 R C 1.628 177.546 176.300 -0.637 0.000 1.134 271 R CA 2.005 57.680 56.100 -0.708 0.000 0.952 271 R CB -0.251 29.828 30.300 -0.369 0.000 0.850 271 R HN 0.336 nan 8.270 nan 0.000 0.433 272 D N -0.014 120.126 120.400 -0.435 0.000 2.144 272 D HA -0.107 4.523 4.640 -0.017 0.000 0.199 272 D C 1.975 177.952 176.300 -0.538 0.000 0.984 272 D CA 0.864 54.618 54.000 -0.410 0.000 0.834 272 D CB -0.126 40.513 40.800 -0.268 0.000 0.955 272 D HN 0.070 nan 8.370 nan 0.000 0.465 273 V N 0.956 120.463 119.914 -0.678 0.000 2.343 273 V HA -0.152 3.959 4.120 -0.017 0.000 0.247 273 V C 2.537 178.147 176.094 -0.806 0.000 1.051 273 V CA 1.991 63.874 62.300 -0.695 0.000 1.036 273 V CB -0.994 30.400 31.823 -0.714 0.000 0.654 273 V HN 0.243 nan 8.190 nan 0.000 0.451 274 G N 0.078 108.300 108.800 -0.963 0.000 2.459 274 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.217 274 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.217 274 G C 1.574 175.705 174.900 -1.282 0.000 1.183 274 G CA 1.248 45.445 45.100 -1.506 0.000 0.776 274 G HN 0.484 nan 8.290 nan 0.000 0.552 275 I N 1.449 121.439 120.570 -0.967 0.000 2.163 275 I HA -0.204 3.956 4.170 -0.017 0.000 0.243 275 I C 3.335 179.217 176.117 -0.391 0.000 1.085 275 I CA 1.032 62.006 61.300 -0.542 0.000 1.347 275 I CB -0.309 37.470 38.000 -0.367 0.000 1.044 275 I HN 0.255 nan 8.210 nan 0.000 0.408 276 A N 0.880 123.468 122.820 -0.387 0.000 1.908 276 A HA -0.263 4.047 4.320 -0.017 0.000 0.218 276 A C 2.507 179.918 177.584 -0.289 0.000 1.181 276 A CA 2.505 54.408 52.037 -0.223 0.000 0.627 276 A CB -0.924 18.007 19.000 -0.116 0.000 0.818 276 A HN 0.555 nan 8.150 nan 0.000 0.445 277 S N -0.686 114.588 115.700 -0.709 0.000 2.402 277 S HA -0.079 4.381 4.470 -0.017 0.000 0.229 277 S C 1.718 176.095 174.600 -0.371 0.000 1.021 277 S CA 1.306 58.986 58.200 -0.866 0.000 0.974 277 S CB -0.737 61.632 63.200 -1.386 0.000 0.800 277 S HN 0.240 nan 8.310 nan 0.000 0.484 278 V N 2.155 121.880 119.914 -0.315 0.000 2.453 278 V HA -0.090 4.020 4.120 -0.017 0.000 0.247 278 V C 2.670 178.709 176.094 -0.091 0.000 1.048 278 V CA 1.840 64.049 62.300 -0.152 0.000 1.049 278 V CB -0.640 31.121 31.823 -0.103 0.000 0.672 278 V HN 0.486 nan 8.190 nan 0.000 0.457 279 K N -0.336 120.008 120.400 -0.093 0.000 2.097 279 K HA -0.166 4.144 4.320 -0.017 0.000 0.206 279 K C 2.088 178.688 176.600 -0.001 0.000 1.049 279 K CA 1.313 57.581 56.287 -0.033 0.000 0.933 279 K CB -0.330 32.163 32.500 -0.011 0.000 0.717 279 K HN 0.264 nan 8.250 nan 0.000 0.442 280 L N 1.073 122.308 121.223 0.021 0.000 2.093 280 L HA -0.077 4.253 4.340 -0.017 0.000 0.208 280 L C 2.152 179.049 176.870 0.045 0.000 1.085 280 L CA 1.596 56.480 54.840 0.074 0.000 0.755 280 L CB -0.645 41.531 42.059 0.195 0.000 0.904 280 L HN 0.102 nan 8.230 nan 0.000 0.435 281 A N -0.912 121.914 122.820 0.010 0.000 1.908 281 A HA -0.256 4.054 4.320 -0.017 0.000 0.218 281 A C 2.268 179.855 177.584 0.005 0.000 1.181 281 A CA 1.903 53.943 52.037 0.005 0.000 0.627 281 A CB -0.673 18.315 19.000 -0.020 0.000 0.818 281 A HN 0.582 nan 8.150 nan 0.000 0.445 282 E N -0.513 119.686 120.200 -0.002 0.000 2.058 282 E HA -0.191 4.149 4.350 -0.017 0.000 0.194 282 E C 1.933 178.536 176.600 0.005 0.000 0.997 282 E CA 1.415 57.815 56.400 -0.001 0.000 0.801 282 E CB -0.259 29.438 29.700 -0.006 0.000 0.746 282 E HN 0.709 nan 8.360 nan 0.000 0.450 283 I N 0.527 121.103 120.570 0.010 0.000 2.286 283 I HA -0.272 3.888 4.170 -0.017 0.000 0.248 283 I C 2.316 178.443 176.117 0.016 0.000 1.115 283 I CA 1.145 62.453 61.300 0.012 0.000 1.392 283 I CB -0.139 37.872 38.000 0.019 0.000 1.065 283 I HN 0.000 nan 8.210 nan 0.000 0.418 284 R N 0.690 121.203 120.500 0.022 0.000 2.299 284 R HA 0.095 4.425 4.340 -0.017 0.000 0.197 284 R C 1.230 177.540 176.300 0.016 0.000 0.971 284 R CA 0.666 56.780 56.100 0.023 0.000 1.030 284 R CB 0.004 30.324 30.300 0.033 0.000 0.932 284 R HN 0.487 nan 8.270 nan 0.000 0.477 285 G N 1.573 110.380 108.800 0.011 0.000 2.198 285 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.257 285 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.257 285 G C 0.057 174.962 174.900 0.008 0.000 1.042 285 G CA 0.377 45.482 45.100 0.008 0.000 0.791 285 G HN 0.285 nan 8.290 nan 0.000 0.502 286 V N -2.866 117.053 119.914 0.009 0.000 2.715 286 V HA 0.811 4.921 4.120 -0.017 0.000 0.310 286 V C 0.295 176.391 176.094 0.002 0.000 1.054 286 V CA -1.651 60.653 62.300 0.007 0.000 0.928 286 V CB 2.080 33.910 31.823 0.012 0.000 1.007 286 V HN 0.297 nan 8.190 nan 0.000 0.437 287 N N 5.266 123.966 118.700 0.001 0.000 2.416 287 N HA 0.303 5.033 4.740 -0.017 0.000 0.265 287 N C -1.335 174.171 175.510 -0.005 0.000 1.195 287 N CA -1.840 51.209 53.050 -0.002 0.000 0.943 287 N CB 1.472 39.958 38.487 -0.002 0.000 1.115 287 N HN 0.617 nan 8.380 nan 0.000 0.481 288 P HA -0.105 nan 4.420 nan 0.000 0.222 288 P C 1.423 178.716 177.300 -0.013 0.000 1.153 288 P CA 0.346 63.437 63.100 -0.014 0.000 0.798 288 P CB 0.555 32.245 31.700 -0.017 0.000 0.796 289 L N 0.080 121.295 121.223 -0.012 0.000 2.095 289 L HA 0.248 4.578 4.340 -0.017 0.000 0.204 289 L C 1.156 178.014 176.870 -0.020 0.000 1.080 289 L CA 0.723 55.551 54.840 -0.020 0.000 0.759 289 L CB -1.425 40.621 42.059 -0.022 0.000 0.914 289 L HN -0.186 nan 8.230 nan 0.000 0.439 290 A N -0.548 122.264 122.820 -0.013 0.000 2.488 290 A HA 0.414 4.724 4.320 -0.017 0.000 0.249 290 A C 0.327 177.905 177.584 -0.009 0.000 1.083 290 A CA 0.475 52.506 52.037 -0.010 0.000 0.768 290 A CB -0.517 18.480 19.000 -0.005 0.000 1.017 290 A HN 0.504 nan 8.150 nan 0.000 0.496 291 T N 1.068 115.617 114.554 -0.009 0.000 3.401 291 T HA 0.460 4.800 4.350 -0.017 0.000 0.341 291 T C -1.950 172.749 174.700 -0.003 0.000 1.674 291 T CA -1.124 60.972 62.100 -0.006 0.000 1.600 291 T CB 0.991 69.852 68.868 -0.011 0.000 0.974 291 T HN 0.448 nan 8.240 nan 0.000 0.672 292 P HA -0.093 nan 4.420 nan 0.000 0.218 292 P C 1.394 178.696 177.300 0.004 0.000 1.149 292 P CA 0.847 63.949 63.100 0.003 0.000 0.817 292 P CB 0.313 32.015 31.700 0.004 0.000 0.785 293 R N -0.461 120.042 120.500 0.005 0.000 2.073 293 R HA 0.037 4.367 4.340 -0.017 0.000 0.229 293 R C 2.645 178.947 176.300 0.005 0.000 1.120 293 R CA 0.990 57.094 56.100 0.007 0.000 0.967 293 R CB -0.807 29.499 30.300 0.010 0.000 0.862 293 R HN 0.217 nan 8.270 nan 0.000 0.436 294 I N 1.286 121.857 120.570 0.002 0.000 2.208 294 I HA -0.283 3.877 4.170 -0.017 0.000 0.245 294 I C 1.520 177.636 176.117 -0.002 0.000 1.097 294 I CA 1.343 62.641 61.300 -0.003 0.000 1.363 294 I CB -0.303 37.692 38.000 -0.007 0.000 1.051 294 I HN 0.103 nan 8.210 nan 0.000 0.413 295 D N 1.011 121.410 120.400 -0.001 0.000 2.117 295 D HA -0.130 4.500 4.640 -0.017 0.000 0.198 295 D C 2.259 178.561 176.300 0.004 0.000 0.982 295 D CA 1.509 55.510 54.000 0.001 0.000 0.828 295 D CB -0.260 40.541 40.800 0.002 0.000 0.967 295 D HN 0.339 nan 8.370 nan 0.000 0.464 296 A N 0.581 123.404 122.820 0.005 0.000 1.902 296 A HA -0.123 4.187 4.320 -0.017 0.000 0.217 296 A C 2.346 179.935 177.584 0.009 0.000 1.181 296 A CA 0.938 52.980 52.037 0.008 0.000 0.623 296 A CB -0.795 18.209 19.000 0.008 0.000 0.818 296 A HN 0.208 nan 8.150 nan 0.000 0.443 297 L N -0.867 120.360 121.223 0.007 0.000 2.093 297 L HA -0.181 4.149 4.340 -0.017 0.000 0.208 297 L C 2.538 179.414 176.870 0.009 0.000 1.085 297 L CA 1.562 56.408 54.840 0.009 0.000 0.755 297 L CB -0.328 41.735 42.059 0.006 0.000 0.904 297 L HN 0.341 nan 8.230 nan 0.000 0.435 298 K N -0.310 120.092 120.400 0.004 0.000 2.148 298 K HA -0.124 4.186 4.320 -0.017 0.000 0.204 298 K C 2.213 178.820 176.600 0.012 0.000 1.050 298 K CA 1.006 57.295 56.287 0.004 0.000 0.942 298 K CB -0.060 32.440 32.500 0.000 0.000 0.724 298 K HN 0.269 nan 8.250 nan 0.000 0.446 299 R N 0.427 120.934 120.500 0.012 0.000 2.120 299 R HA -0.088 4.242 4.340 -0.017 0.000 0.234 299 R C 2.174 178.485 176.300 0.018 0.000 1.123 299 R CA 1.238 57.346 56.100 0.015 0.000 0.975 299 R CB -0.114 30.193 30.300 0.012 0.000 0.866 299 R HN 0.148 nan 8.270 nan 0.000 0.446 300 R N -0.114 120.398 120.500 0.019 0.000 2.173 300 R HA 0.112 4.442 4.340 -0.017 0.000 0.208 300 R C 1.580 177.897 176.300 0.030 0.000 1.035 300 R CA 0.693 56.807 56.100 0.022 0.000 1.004 300 R CB 0.286 30.598 30.300 0.020 0.000 0.917 300 R HN 0.159 nan 8.270 nan 0.000 0.462 301 L N -0.096 121.147 121.223 0.034 0.000 2.966 301 L HA 0.209 4.539 4.340 -0.017 0.000 0.262 301 L C 0.380 177.287 176.870 0.061 0.000 1.165 301 L CA -0.276 54.594 54.840 0.050 0.000 0.978 301 L CB 0.494 42.586 42.059 0.054 0.000 1.337 301 L HN 0.117 nan 8.230 nan 0.000 0.563 302 Q N 0.000 119.827 119.800 0.045 0.000 2.315 302 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 302 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 302 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481