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 3ek5_1_F DATA FIRST_RESID 2 DATA SEQUENCE SELSYRRILL KLSGEALMGD GDYGIDPKVI NRLAHEVIEA QQAGAQVALV DATA SEQUENCE IGGGNIFRGA GLAASGMDRV TGDHMGMLAT VINALAMQDA LEKLGAKVRV DATA SEQUENCE MSAIKINDVC EDFIRRRAIR HLEKGRIAIF AAGTGNPFFT TDSGAALRAI DATA SEQUENCE EIGADLLLKA TKVDGVYDKD PKKHSDAVRY DSLTYDEVIM QGLEVMDTAA DATA SEQUENCE FALARDSDLP LRIFGMSEPG VLLRILHGAQ IGTLVQGRS 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 0.000 174.577 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 E N 1.426 121.603 120.200 -0.038 0.000 2.271 3 E HA -0.200 4.153 4.350 0.005 0.000 0.223 3 E C -0.716 175.830 176.600 -0.091 0.000 1.223 3 E CA 0.967 57.346 56.400 -0.036 0.000 0.704 3 E CB -1.635 28.073 29.700 0.014 0.000 1.194 3 E HN 0.515 nan 8.360 nan 0.000 0.375 4 L N -0.731 120.415 121.223 -0.128 0.000 2.342 4 L HA 0.370 4.713 4.340 0.005 0.000 0.271 4 L C 1.405 178.162 176.870 -0.188 0.000 1.008 4 L CA -0.834 53.893 54.840 -0.188 0.000 0.818 4 L CB 1.739 43.691 42.059 -0.178 0.000 1.296 4 L HN -0.077 nan 8.230 nan 0.000 0.427 5 S N 0.126 115.675 115.700 -0.252 0.000 2.453 5 S HA 0.028 4.501 4.470 0.005 0.000 0.231 5 S C -0.514 173.567 174.600 -0.865 0.000 1.005 5 S CA 1.080 58.962 58.200 -0.531 0.000 0.949 5 S CB -0.116 62.723 63.200 -0.602 0.000 0.774 5 S HN 0.399 nan 8.310 nan 0.000 0.510 6 Y N 0.150 120.421 120.300 -0.049 0.000 2.332 6 Y HA 0.430 4.983 4.550 0.004 0.000 0.325 6 Y C 0.775 176.653 175.900 -0.037 0.000 1.054 6 Y CA -1.139 56.940 58.100 -0.035 0.000 1.119 6 Y CB 1.079 39.518 38.460 -0.035 0.000 1.168 6 Y HN -0.177 nan 8.280 nan 0.000 0.439 7 R N 1.110 121.671 120.500 0.101 0.000 2.075 7 R HA 0.146 4.488 4.340 0.005 0.000 0.220 7 R C 0.449 176.785 176.300 0.061 0.000 1.118 7 R CA 0.340 56.469 56.100 0.050 0.000 0.986 7 R CB 0.368 30.683 30.300 0.026 0.000 0.884 7 R HN 0.401 nan 8.270 nan 0.000 0.439 8 R N 1.884 122.432 120.500 0.079 0.000 2.343 8 R HA 0.362 4.705 4.340 0.005 0.000 0.320 8 R C -0.713 175.633 176.300 0.077 0.000 0.956 8 R CA -0.284 55.861 56.100 0.074 0.000 0.836 8 R CB 0.836 31.182 30.300 0.076 0.000 1.151 8 R HN 0.134 nan 8.270 nan 0.000 0.450 9 I N 1.471 122.079 120.570 0.062 0.000 2.892 9 I HA 0.585 4.758 4.170 0.005 0.000 0.306 9 I C -1.649 174.503 176.117 0.058 0.000 1.078 9 I CA -1.284 60.041 61.300 0.042 0.000 1.032 9 I CB 2.255 40.263 38.000 0.014 0.000 1.229 9 I HN 0.557 nan 8.210 nan 0.000 0.435 10 L N 5.121 126.379 121.223 0.057 0.000 2.406 10 L HA 0.563 4.905 4.340 0.005 0.000 0.272 10 L C -1.741 175.178 176.870 0.081 0.000 0.980 10 L CA -0.846 54.049 54.840 0.091 0.000 0.831 10 L CB 1.801 43.940 42.059 0.133 0.000 1.253 10 L HN 0.708 nan 8.230 nan 0.000 0.406 11 L N 5.841 127.116 121.223 0.086 0.000 2.287 11 L HA 0.517 4.859 4.340 0.005 0.000 0.287 11 L C -0.746 176.190 176.870 0.110 0.000 1.022 11 L CA 0.023 54.929 54.840 0.110 0.000 0.814 11 L CB 1.024 43.150 42.059 0.110 0.000 1.217 11 L HN 0.499 nan 8.230 nan 0.000 0.420 12 K N 5.949 126.422 120.400 0.122 0.000 2.274 12 K HA 0.538 4.861 4.320 0.005 0.000 0.262 12 K C -1.678 174.967 176.600 0.074 0.000 0.961 12 K CA -0.475 55.871 56.287 0.098 0.000 0.833 12 K CB 0.982 33.541 32.500 0.098 0.000 1.102 12 K HN 0.694 nan 8.250 nan 0.000 0.436 13 L N 2.048 123.304 121.223 0.054 0.000 2.341 13 L HA 0.310 4.652 4.340 0.005 0.000 0.267 13 L C 1.412 178.299 176.870 0.028 0.000 1.009 13 L CA -0.425 54.430 54.840 0.026 0.000 0.819 13 L CB 1.973 44.045 42.059 0.021 0.000 1.323 13 L HN 0.732 nan 8.230 nan 0.000 0.425 14 S N 0.041 115.749 115.700 0.014 0.000 2.555 14 S HA 0.067 4.540 4.470 0.005 0.000 0.230 14 S C 1.483 176.101 174.600 0.030 0.000 0.978 14 S CA 0.518 58.732 58.200 0.023 0.000 0.934 14 S CB -0.256 62.951 63.200 0.011 0.000 0.766 14 S HN 1.147 nan 8.310 nan 0.000 0.533 15 G N 2.204 111.020 108.800 0.025 0.000 3.078 15 G HA2 -0.425 3.538 3.960 0.005 0.000 0.227 15 G HA3 -0.425 3.538 3.960 0.005 0.000 0.227 15 G C 0.914 175.828 174.900 0.023 0.000 1.306 15 G CA 0.501 45.619 45.100 0.031 0.000 0.841 15 G HN 0.542 nan 8.290 nan 0.000 0.530 16 E N 1.194 121.408 120.200 0.024 0.000 2.233 16 E HA -0.185 4.168 4.350 0.005 0.000 0.199 16 E C 2.844 179.442 176.600 -0.004 0.000 1.004 16 E CA 1.535 57.943 56.400 0.012 0.000 0.819 16 E CB -0.386 29.320 29.700 0.009 0.000 0.738 16 E HN 0.878 nan 8.360 nan 0.000 0.478 17 A N 1.759 124.574 122.820 -0.007 0.000 1.873 17 A HA -0.198 4.124 4.320 0.005 0.000 0.218 17 A C 2.310 179.884 177.584 -0.017 0.000 1.193 17 A CA 1.308 53.334 52.037 -0.019 0.000 0.629 17 A CB -0.866 18.120 19.000 -0.024 0.000 0.826 17 A HN 0.191 nan 8.150 nan 0.000 0.447 18 L N -1.257 119.962 121.223 -0.006 0.000 2.137 18 L HA -0.294 4.049 4.340 0.005 0.000 0.213 18 L C 2.860 179.717 176.870 -0.022 0.000 1.085 18 L CA 1.628 56.464 54.840 -0.007 0.000 0.760 18 L CB -0.483 41.580 42.059 0.007 0.000 0.893 18 L HN 0.488 nan 8.230 nan 0.000 0.434 19 M N -1.137 118.448 119.600 -0.025 0.000 2.086 19 M HA -0.134 4.349 4.480 0.005 0.000 0.261 19 M C 1.938 178.199 176.300 -0.065 0.000 1.067 19 M CA 1.652 56.920 55.300 -0.053 0.000 1.116 19 M CB -0.741 31.831 32.600 -0.046 0.000 1.348 19 M HN 0.503 nan 8.290 nan 0.000 0.407 20 G N 0.748 109.519 108.800 -0.049 0.000 2.793 20 G HA2 -0.403 3.559 3.960 0.005 0.000 0.334 20 G HA3 -0.403 3.559 3.960 0.005 0.000 0.334 20 G C 0.624 175.489 174.900 -0.058 0.000 1.186 20 G CA 0.802 45.873 45.100 -0.049 0.000 0.960 20 G HN 0.423 nan 8.290 nan 0.000 0.562 21 D N 1.799 122.158 120.400 -0.068 0.000 2.075 21 D HA 0.079 4.722 4.640 0.005 0.000 0.196 21 D C 2.019 178.260 176.300 -0.098 0.000 0.985 21 D CA 1.381 55.338 54.000 -0.072 0.000 0.834 21 D CB -1.101 39.657 40.800 -0.070 0.000 0.987 21 D HN 0.716 nan 8.370 nan 0.000 0.452 22 G N 0.560 109.269 108.800 -0.152 0.000 2.750 22 G HA2 -0.061 3.902 3.960 0.005 0.000 0.250 22 G HA3 -0.061 3.902 3.960 0.005 0.000 0.250 22 G C 0.352 175.140 174.900 -0.186 0.000 1.230 22 G CA -0.183 44.769 45.100 -0.246 0.000 0.883 22 G HN 0.066 nan 8.290 nan 0.000 0.573 23 D N -1.392 118.902 120.400 -0.178 0.000 2.360 23 D HA 0.139 4.782 4.640 0.005 0.000 0.210 23 D C 0.164 176.491 176.300 0.045 0.000 1.047 23 D CA 0.721 54.704 54.000 -0.028 0.000 0.854 23 D CB 0.379 41.214 40.800 0.060 0.000 0.936 23 D HN 0.504 nan 8.370 nan 0.000 0.514 24 Y N -1.829 118.464 120.300 -0.011 0.000 2.689 24 Y HA 0.528 5.080 4.550 0.004 0.000 0.333 24 Y C 0.856 176.756 175.900 0.001 0.000 1.190 24 Y CA -1.028 57.068 58.100 -0.007 0.000 1.063 24 Y CB 0.632 39.087 38.460 -0.009 0.000 1.294 24 Y HN -0.019 nan 8.280 nan 0.000 0.466 25 G N 1.395 110.370 108.800 0.291 0.000 2.581 25 G HA2 -0.222 3.740 3.960 0.005 0.000 0.291 25 G HA3 -0.222 3.740 3.960 0.005 0.000 0.291 25 G C -0.561 174.352 174.900 0.021 0.000 1.277 25 G CA 0.791 45.994 45.100 0.172 0.000 0.959 25 G HN 1.594 nan 8.290 nan 0.000 0.554 26 I N -1.559 119.006 120.570 -0.007 0.000 2.865 26 I HA 0.677 4.850 4.170 0.005 0.000 0.302 26 I C -1.192 174.891 176.117 -0.055 0.000 1.140 26 I CA -0.804 60.478 61.300 -0.030 0.000 1.021 26 I CB 2.543 40.543 38.000 0.000 0.000 1.233 26 I HN 0.764 nan 8.210 nan 0.000 0.427 27 D N 5.062 125.428 120.400 -0.058 0.000 2.192 27 D HA 0.363 5.006 4.640 0.005 0.000 0.246 27 D C -2.269 174.010 176.300 -0.035 0.000 1.042 27 D CA -1.786 52.179 54.000 -0.057 0.000 0.847 27 D CB 2.539 43.296 40.800 -0.071 0.000 1.186 27 D HN 0.311 nan 8.370 nan 0.000 0.461 28 P HA -0.209 nan 4.420 nan 0.000 0.218 28 P C 1.365 178.651 177.300 -0.023 0.000 1.148 28 P CA 0.910 63.998 63.100 -0.020 0.000 0.822 28 P CB 0.304 31.994 31.700 -0.018 0.000 0.784 29 K N 0.933 121.315 120.400 -0.030 0.000 1.988 29 K HA -0.149 4.174 4.320 0.005 0.000 0.221 29 K C 2.005 178.589 176.600 -0.026 0.000 1.053 29 K CA 2.573 58.841 56.287 -0.032 0.000 0.959 29 K CB -1.143 31.337 32.500 -0.033 0.000 0.728 29 K HN 0.072 nan 8.250 nan 0.000 0.447 30 V N -0.552 119.348 119.914 -0.023 0.000 2.828 30 V HA -0.190 3.932 4.120 0.005 0.000 0.260 30 V C 2.288 178.380 176.094 -0.004 0.000 1.101 30 V CA 1.608 63.899 62.300 -0.015 0.000 1.123 30 V CB -0.620 31.192 31.823 -0.018 0.000 0.704 30 V HN 0.281 nan 8.190 nan 0.000 0.493 31 I N 0.605 121.172 120.570 -0.005 0.000 2.235 31 I HA -0.076 4.096 4.170 0.005 0.000 0.241 31 I C 2.586 178.711 176.117 0.012 0.000 1.085 31 I CA 1.439 62.743 61.300 0.006 0.000 1.378 31 I CB -0.609 37.393 38.000 0.004 0.000 1.076 31 I HN 0.300 nan 8.210 nan 0.000 0.415 32 N N 1.045 119.743 118.700 -0.002 0.000 2.104 32 N HA -0.217 4.525 4.740 0.005 0.000 0.190 32 N C 1.909 177.415 175.510 -0.005 0.000 1.024 32 N CA 1.278 54.322 53.050 -0.009 0.000 0.853 32 N CB -0.443 38.014 38.487 -0.049 0.000 1.008 32 N HN 0.353 nan 8.380 nan 0.000 0.424 33 R N 0.722 121.215 120.500 -0.013 0.000 2.093 33 R HA 0.062 4.404 4.340 0.005 0.000 0.224 33 R C 2.276 178.618 176.300 0.070 0.000 1.101 33 R CA 0.470 56.574 56.100 0.006 0.000 0.979 33 R CB -0.254 30.041 30.300 -0.008 0.000 0.877 33 R HN 0.149 nan 8.270 nan 0.000 0.441 34 L N 0.468 121.722 121.223 0.052 0.000 2.093 34 L HA -0.035 4.308 4.340 0.005 0.000 0.208 34 L C 2.334 179.251 176.870 0.078 0.000 1.085 34 L CA 1.639 56.516 54.840 0.061 0.000 0.755 34 L CB -0.300 41.783 42.059 0.040 0.000 0.904 34 L HN 0.263 nan 8.230 nan 0.000 0.435 35 A N -1.233 121.635 122.820 0.080 0.000 1.902 35 A HA -0.277 4.046 4.320 0.005 0.000 0.217 35 A C 2.191 179.854 177.584 0.131 0.000 1.181 35 A CA 1.819 53.909 52.037 0.090 0.000 0.623 35 A CB -1.069 17.983 19.000 0.087 0.000 0.818 35 A HN 0.639 nan 8.150 nan 0.000 0.443 36 H N -0.801 118.280 119.070 0.018 0.000 2.267 36 H HA -0.121 4.438 4.556 0.004 0.000 0.297 36 H C 2.121 177.466 175.328 0.028 0.000 1.080 36 H CA 1.494 57.554 56.048 0.020 0.000 1.278 36 H CB 0.042 29.816 29.762 0.019 0.000 1.365 36 H HN 0.469 nan 8.280 nan 0.000 0.489 37 E N 0.332 120.622 120.200 0.151 0.000 2.169 37 E HA -0.162 4.190 4.350 0.005 0.000 0.202 37 E C 2.376 179.013 176.600 0.061 0.000 1.016 37 E CA 1.014 57.473 56.400 0.098 0.000 0.817 37 E CB -0.156 29.609 29.700 0.107 0.000 0.736 37 E HN 0.287 nan 8.360 nan 0.000 0.462 38 V N 1.439 121.385 119.914 0.053 0.000 2.346 38 V HA -0.198 3.924 4.120 0.005 0.000 0.244 38 V C 2.438 178.534 176.094 0.002 0.000 1.037 38 V CA 0.907 63.225 62.300 0.031 0.000 1.029 38 V CB -0.339 31.502 31.823 0.030 0.000 0.663 38 V HN 0.197 nan 8.190 nan 0.000 0.454 39 I N 0.481 121.040 120.570 -0.019 0.000 2.185 39 I HA -0.335 3.838 4.170 0.005 0.000 0.246 39 I C 2.553 178.635 176.117 -0.059 0.000 1.088 39 I CA 2.239 63.504 61.300 -0.058 0.000 1.347 39 I CB -0.922 36.999 38.000 -0.131 0.000 1.041 39 I HN 0.529 nan 8.210 nan 0.000 0.415 40 E N 0.672 120.839 120.200 -0.055 0.000 2.110 40 E HA -0.186 4.167 4.350 0.005 0.000 0.193 40 E C 2.306 178.904 176.600 -0.004 0.000 0.988 40 E CA 1.306 57.686 56.400 -0.034 0.000 0.804 40 E CB 0.055 29.749 29.700 -0.009 0.000 0.745 40 E HN 0.466 nan 8.360 nan 0.000 0.458 41 A N 1.167 123.990 122.820 0.005 0.000 1.858 41 A HA -0.274 4.049 4.320 0.005 0.000 0.216 41 A C 2.205 179.785 177.584 -0.007 0.000 1.190 41 A CA 1.754 53.794 52.037 0.005 0.000 0.617 41 A CB -0.805 18.202 19.000 0.012 0.000 0.827 41 A HN 0.395 nan 8.150 nan 0.000 0.443 42 Q N -0.824 118.970 119.800 -0.009 0.000 2.152 42 Q HA -0.276 4.067 4.340 0.005 0.000 0.206 42 Q C 2.122 178.113 176.000 -0.014 0.000 0.985 42 Q CA 1.964 57.760 55.803 -0.012 0.000 0.863 42 Q CB -0.237 28.492 28.738 -0.015 0.000 0.904 42 Q HN 0.712 nan 8.270 nan 0.000 0.422 43 Q N 0.120 119.910 119.800 -0.018 0.000 2.030 43 Q HA -0.168 4.175 4.340 0.005 0.000 0.204 43 Q C 2.114 178.111 176.000 -0.004 0.000 0.986 43 Q CA 1.608 57.403 55.803 -0.014 0.000 0.843 43 Q CB -0.836 27.890 28.738 -0.019 0.000 0.904 43 Q HN 0.498 nan 8.270 nan 0.000 0.420 44 A N 0.182 123.002 122.820 -0.000 0.000 1.997 44 A HA -0.066 4.257 4.320 0.005 0.000 0.221 44 A C 1.655 179.223 177.584 -0.027 0.000 1.172 44 A CA 2.270 54.302 52.037 -0.008 0.000 0.645 44 A CB -0.659 18.316 19.000 -0.041 0.000 0.813 44 A HN 0.644 nan 8.150 nan 0.000 0.454 45 G N -3.485 105.302 108.800 -0.023 0.000 2.145 45 G HA2 0.305 4.268 3.960 0.005 0.000 0.145 45 G HA3 0.305 4.268 3.960 0.005 0.000 0.145 45 G C 0.126 175.014 174.900 -0.019 0.000 1.017 45 G CA 0.203 45.291 45.100 -0.020 0.000 0.682 45 G HN 1.535 nan 8.290 nan 0.000 0.504 46 A N -0.134 122.676 122.820 -0.017 0.000 2.293 46 A HA 0.788 5.111 4.320 0.005 0.000 0.302 46 A C 0.329 177.918 177.584 0.007 0.000 1.119 46 A CA -0.289 51.745 52.037 -0.006 0.000 0.823 46 A CB 0.614 19.610 19.000 -0.006 0.000 1.097 46 A HN 0.390 nan 8.150 nan 0.000 0.491 47 Q N 0.977 120.789 119.800 0.020 0.000 2.390 47 Q HA 0.451 4.794 4.340 0.005 0.000 0.249 47 Q C -1.071 174.949 176.000 0.033 0.000 0.996 47 Q CA -0.395 55.425 55.803 0.029 0.000 0.899 47 Q CB 1.450 30.212 28.738 0.041 0.000 1.216 47 Q HN 0.473 nan 8.270 nan 0.000 0.465 48 V N 1.584 121.510 119.914 0.020 0.000 2.427 48 V HA 0.722 4.845 4.120 0.005 0.000 0.286 48 V C -0.087 176.004 176.094 -0.004 0.000 1.034 48 V CA -0.712 61.596 62.300 0.014 0.000 0.893 48 V CB 1.394 33.219 31.823 0.004 0.000 0.982 48 V HN 0.801 nan 8.190 nan 0.000 0.452 49 A N 4.752 127.578 122.820 0.011 0.000 2.355 49 A HA 0.953 5.276 4.320 0.005 0.000 0.324 49 A C -1.324 176.245 177.584 -0.025 0.000 1.117 49 A CA -0.596 51.416 52.037 -0.042 0.000 0.785 49 A CB 1.481 20.549 19.000 0.113 0.000 1.254 49 A HN 0.685 nan 8.150 nan 0.000 0.453 50 L N 1.642 122.801 121.223 -0.107 0.000 2.410 50 L HA 0.671 5.014 4.340 0.005 0.000 0.270 50 L C -1.051 175.830 176.870 0.019 0.000 0.983 50 L CA -0.272 54.554 54.840 -0.023 0.000 0.822 50 L CB 2.220 44.255 42.059 -0.040 0.000 1.285 50 L HN 0.472 nan 8.230 nan 0.000 0.409 51 V N 5.459 125.424 119.914 0.085 0.000 2.577 51 V HA 0.591 4.714 4.120 0.005 0.000 0.303 51 V C -0.532 175.610 176.094 0.080 0.000 1.042 51 V CA -0.429 61.939 62.300 0.114 0.000 0.872 51 V CB 2.137 34.050 31.823 0.150 0.000 0.998 51 V HN 0.540 nan 8.190 nan 0.000 0.423 52 I N 3.214 123.825 120.570 0.069 0.000 2.647 52 I HA 0.578 4.751 4.170 0.005 0.000 0.295 52 I C 0.829 176.981 176.117 0.058 0.000 1.078 52 I CA -0.602 60.732 61.300 0.056 0.000 1.048 52 I CB 2.277 40.305 38.000 0.046 0.000 1.239 52 I HN 0.701 nan 8.210 nan 0.000 0.421 53 G N 2.314 111.148 108.800 0.056 0.000 2.651 53 G HA2 0.385 4.348 3.960 0.005 0.000 0.260 53 G HA3 0.385 4.348 3.960 0.005 0.000 0.260 53 G C 0.724 175.667 174.900 0.071 0.000 1.216 53 G CA 0.105 45.243 45.100 0.063 0.000 0.913 53 G HN 0.865 nan 8.290 nan 0.000 0.535 54 G N -1.539 107.316 108.800 0.091 0.000 3.228 54 G HA2 0.315 4.278 3.960 0.005 0.000 0.245 54 G HA3 0.315 4.278 3.960 0.005 0.000 0.245 54 G C 1.356 176.359 174.900 0.171 0.000 1.051 54 G CA 0.984 46.154 45.100 0.116 0.000 0.809 54 G HN 0.959 nan 8.290 nan 0.000 0.531 55 G N 1.599 110.494 108.800 0.158 0.000 2.527 55 G HA2 -0.235 3.728 3.960 0.005 0.000 0.219 55 G HA3 -0.235 3.728 3.960 0.005 0.000 0.219 55 G C 1.408 176.359 174.900 0.084 0.000 1.117 55 G CA 1.159 46.344 45.100 0.141 0.000 0.759 55 G HN 0.692 nan 8.290 nan 0.000 0.556 56 N N -0.460 118.292 118.700 0.085 0.000 2.354 56 N HA 0.005 4.748 4.740 0.005 0.000 0.179 56 N C 1.667 177.239 175.510 0.104 0.000 1.021 56 N CA 0.493 53.587 53.050 0.073 0.000 0.887 56 N CB -0.016 38.504 38.487 0.056 0.000 0.974 56 N HN 0.205 nan 8.380 nan 0.000 0.437 57 I N -0.428 120.218 120.570 0.127 0.000 3.339 57 I HA 0.115 4.288 4.170 0.005 0.000 0.285 57 I C 0.263 176.488 176.117 0.179 0.000 1.201 57 I CA 0.078 61.462 61.300 0.141 0.000 1.434 57 I CB -0.954 37.124 38.000 0.130 0.000 1.152 57 I HN 0.119 nan 8.210 nan 0.000 0.443 58 F N 5.904 125.873 119.950 0.032 0.000 2.541 58 F HA 0.390 4.921 4.527 0.007 0.000 0.351 58 F C 0.714 176.526 175.800 0.020 0.000 1.209 58 F CA -0.608 57.404 58.000 0.021 0.000 1.277 58 F CB -0.312 38.698 39.000 0.017 0.000 1.632 58 F HN 0.040 nan 8.300 nan 0.000 0.619 59 R N 2.867 123.207 120.500 -0.266 0.000 2.870 59 R HA 0.877 5.220 4.340 0.005 0.000 0.262 59 R C -0.253 175.914 176.300 -0.221 0.000 1.112 59 R CA -0.666 55.254 56.100 -0.300 0.000 0.976 59 R CB 0.860 31.090 30.300 -0.116 0.000 1.261 59 R HN 0.656 nan 8.270 nan 0.000 0.453 60 G N -1.119 107.582 108.800 -0.166 0.000 2.758 60 G HA2 0.080 4.043 3.960 0.005 0.000 0.686 60 G HA3 0.080 4.043 3.960 0.005 0.000 0.686 60 G C 0.539 175.362 174.900 -0.128 0.000 1.389 60 G CA 0.050 45.082 45.100 -0.113 0.000 0.845 60 G HN 1.049 nan 8.290 nan 0.000 0.572 61 A N 0.308 123.077 122.820 -0.084 0.000 1.858 61 A HA 0.230 4.553 4.320 0.005 0.000 0.216 61 A C 2.986 180.535 177.584 -0.060 0.000 1.190 61 A CA 2.958 54.954 52.037 -0.068 0.000 0.617 61 A CB -1.105 17.868 19.000 -0.045 0.000 0.827 61 A HN 2.481 nan 8.150 nan 0.000 0.443 62 G N -0.499 108.271 108.800 -0.050 0.000 2.442 62 G HA2 -0.161 3.802 3.960 0.005 0.000 0.219 62 G HA3 -0.161 3.802 3.960 0.005 0.000 0.219 62 G C 1.560 176.451 174.900 -0.015 0.000 1.141 62 G CA 1.217 46.300 45.100 -0.029 0.000 0.763 62 G HN 0.430 nan 8.290 nan 0.000 0.554 63 L N 0.020 121.218 121.223 -0.041 0.000 2.121 63 L HA 0.254 4.596 4.340 0.005 0.000 0.200 63 L C 2.436 179.288 176.870 -0.030 0.000 1.077 63 L CA 0.735 55.581 54.840 0.010 0.000 0.766 63 L CB -0.187 41.872 42.059 -0.001 0.000 0.931 63 L HN 0.212 nan 8.230 nan 0.000 0.452 64 A N 0.841 123.452 122.820 -0.350 0.000 3.117 64 A HA 0.523 4.846 4.320 0.005 0.000 0.255 64 A C 0.639 178.138 177.584 -0.141 0.000 1.583 64 A CA -0.246 51.524 52.037 -0.446 0.000 1.234 64 A CB -1.004 17.509 19.000 -0.810 0.000 1.076 64 A HN 0.251 nan 8.150 nan 0.000 0.653 65 A N -0.021 122.777 122.820 -0.036 0.000 2.531 65 A HA 0.333 4.655 4.320 0.005 0.000 0.236 65 A C 1.519 179.106 177.584 0.005 0.000 1.062 65 A CA 0.545 52.575 52.037 -0.012 0.000 0.760 65 A CB 0.100 19.107 19.000 0.012 0.000 0.995 65 A HN 0.550 nan 8.150 nan 0.000 0.501 66 S N 2.083 117.781 115.700 -0.003 0.000 2.348 66 S HA -0.071 4.402 4.470 0.005 0.000 0.221 66 S C 1.797 176.409 174.600 0.020 0.000 1.033 66 S CA 1.579 59.782 58.200 0.006 0.000 1.010 66 S CB -0.317 62.882 63.200 -0.001 0.000 0.891 66 S HN 1.121 nan 8.310 nan 0.000 0.442 67 G N 1.078 109.889 108.800 0.017 0.000 3.340 67 G HA2 0.232 4.195 3.960 0.005 0.000 0.240 67 G HA3 0.232 4.195 3.960 0.005 0.000 0.240 67 G C 0.010 174.927 174.900 0.029 0.000 1.327 67 G CA -0.206 44.907 45.100 0.022 0.000 1.170 67 G HN 0.412 nan 8.290 nan 0.000 0.520 68 M N 0.726 120.350 119.600 0.039 0.000 2.209 68 M HA 0.260 4.742 4.480 0.005 0.000 0.355 68 M C -0.056 176.269 176.300 0.041 0.000 1.171 68 M CA -0.825 54.503 55.300 0.046 0.000 1.069 68 M CB 1.011 33.654 32.600 0.072 0.000 1.622 68 M HN 0.037 nan 8.290 nan 0.000 0.459 69 D N 3.800 124.217 120.400 0.029 0.000 2.752 69 D HA -0.137 4.506 4.640 0.005 0.000 0.225 69 D C 0.616 176.905 176.300 -0.019 0.000 1.104 69 D CA 0.553 54.561 54.000 0.013 0.000 0.832 69 D CB 0.755 41.555 40.800 0.000 0.000 1.161 69 D HN 0.714 nan 8.370 nan 0.000 0.505 70 R N 3.140 123.627 120.500 -0.023 0.000 2.075 70 R HA -0.093 4.250 4.340 0.005 0.000 0.232 70 R C 1.941 178.034 176.300 -0.345 0.000 1.126 70 R CA 0.743 56.771 56.100 -0.121 0.000 0.963 70 R CB -0.500 29.785 30.300 -0.025 0.000 0.858 70 R HN 0.431 nan 8.270 nan 0.000 0.435 71 V N 0.411 120.098 119.914 -0.379 0.000 2.229 71 V HA -0.243 3.880 4.120 0.005 0.000 0.243 71 V C 2.316 178.071 176.094 -0.566 0.000 1.042 71 V CA 2.343 64.300 62.300 -0.572 0.000 1.000 71 V CB -0.964 30.609 31.823 -0.416 0.000 0.637 71 V HN 0.364 nan 8.190 nan 0.000 0.446 72 T N 0.762 115.133 114.554 -0.305 0.000 2.624 72 T HA -0.291 4.061 4.350 0.005 0.000 0.266 72 T C 1.861 176.457 174.700 -0.173 0.000 1.050 72 T CA 2.050 64.060 62.100 -0.151 0.000 1.163 72 T CB -1.009 67.830 68.868 -0.049 0.000 0.861 72 T HN 0.652 nan 8.240 nan 0.000 0.443 73 G N 1.144 109.840 108.800 -0.173 0.000 2.422 73 G HA2 -0.227 3.736 3.960 0.005 0.000 0.218 73 G HA3 -0.227 3.736 3.960 0.005 0.000 0.218 73 G C 1.335 175.950 174.900 -0.476 0.000 1.146 73 G CA 1.037 46.015 45.100 -0.204 0.000 0.769 73 G HN 0.407 nan 8.290 nan 0.000 0.547 74 D N -0.370 119.793 120.400 -0.395 0.000 2.162 74 D HA -0.018 4.625 4.640 0.005 0.000 0.203 74 D C 2.223 178.371 176.300 -0.253 0.000 0.967 74 D CA 0.533 54.315 54.000 -0.363 0.000 0.840 74 D CB -0.223 40.347 40.800 -0.383 0.000 0.972 74 D HN 0.233 nan 8.370 nan 0.000 0.482 75 H N 0.346 119.267 119.070 -0.250 0.000 2.293 75 H HA -0.017 4.544 4.556 0.009 0.000 0.300 75 H C 2.265 177.453 175.328 -0.233 0.000 1.082 75 H CA 0.849 56.784 56.048 -0.189 0.000 1.308 75 H CB -0.522 29.160 29.762 -0.133 0.000 1.375 75 H HN 0.180 nan 8.280 nan 0.000 0.495 76 M N -0.356 119.134 119.600 -0.184 0.000 2.108 76 M HA -0.162 4.321 4.480 0.005 0.000 0.257 76 M C 2.546 178.601 176.300 -0.409 0.000 1.071 76 M CA 1.827 56.949 55.300 -0.296 0.000 1.093 76 M CB -0.582 31.786 32.600 -0.386 0.000 1.345 76 M HN 0.357 nan 8.290 nan 0.000 0.403 77 G N -0.113 108.298 108.800 -0.649 0.000 2.404 77 G HA2 -0.180 3.783 3.960 0.005 0.000 0.215 77 G HA3 -0.180 3.783 3.960 0.005 0.000 0.215 77 G C 1.470 176.286 174.900 -0.139 0.000 1.174 77 G CA 0.628 45.484 45.100 -0.407 0.000 0.780 77 G HN 0.332 nan 8.290 nan 0.000 0.537 78 M N 0.064 119.596 119.600 -0.114 0.000 2.110 78 M HA -0.091 4.392 4.480 0.005 0.000 0.257 78 M C 2.629 178.911 176.300 -0.029 0.000 1.071 78 M CA 1.437 56.712 55.300 -0.042 0.000 1.096 78 M CB -0.644 31.945 32.600 -0.018 0.000 1.300 78 M HN 0.142 nan 8.290 nan 0.000 0.411 79 L N -0.223 120.974 121.223 -0.043 0.000 2.043 79 L HA -0.255 4.088 4.340 0.005 0.000 0.212 79 L C 2.805 179.678 176.870 0.004 0.000 1.075 79 L CA 1.397 56.225 54.840 -0.021 0.000 0.752 79 L CB -0.998 41.046 42.059 -0.024 0.000 0.891 79 L HN 0.387 nan 8.230 nan 0.000 0.432 80 A N -0.032 122.792 122.820 0.008 0.000 1.978 80 A HA -0.235 4.088 4.320 0.005 0.000 0.220 80 A C 2.428 180.041 177.584 0.048 0.000 1.170 80 A CA 2.286 54.353 52.037 0.051 0.000 0.636 80 A CB -0.929 18.132 19.000 0.101 0.000 0.810 80 A HN 0.566 nan 8.150 nan 0.000 0.448 81 T N -3.171 111.404 114.554 0.035 0.000 2.951 81 T HA -0.025 4.327 4.350 0.005 0.000 0.268 81 T C 1.651 176.376 174.700 0.041 0.000 1.073 81 T CA 1.284 63.410 62.100 0.042 0.000 1.134 81 T CB -0.498 68.394 68.868 0.040 0.000 0.884 81 T HN 0.060 nan 8.240 nan 0.000 0.479 82 V N 1.778 121.712 119.914 0.033 0.000 2.307 82 V HA -0.050 4.073 4.120 0.005 0.000 0.245 82 V C 2.713 178.826 176.094 0.033 0.000 1.045 82 V CA 1.480 63.800 62.300 0.033 0.000 1.024 82 V CB -0.653 31.185 31.823 0.025 0.000 0.651 82 V HN 0.497 nan 8.190 nan 0.000 0.449 83 I N 0.761 121.351 120.570 0.033 0.000 2.113 83 I HA -0.313 3.860 4.170 0.005 0.000 0.242 83 I C 2.412 178.551 176.117 0.036 0.000 1.064 83 I CA 1.914 63.235 61.300 0.035 0.000 1.320 83 I CB -0.745 37.281 38.000 0.043 0.000 1.028 83 I HN 0.379 nan 8.210 nan 0.000 0.406 84 N N 1.102 119.827 118.700 0.041 0.000 2.166 84 N HA -0.128 4.614 4.740 0.005 0.000 0.186 84 N C 1.892 177.421 175.510 0.031 0.000 1.019 84 N CA 1.594 54.666 53.050 0.038 0.000 0.856 84 N CB -0.407 38.106 38.487 0.043 0.000 0.993 84 N HN 0.408 nan 8.380 nan 0.000 0.426 85 A N 1.228 124.068 122.820 0.033 0.000 1.902 85 A HA -0.064 4.259 4.320 0.005 0.000 0.217 85 A C 2.383 179.979 177.584 0.019 0.000 1.181 85 A CA 0.939 52.991 52.037 0.026 0.000 0.623 85 A CB -0.677 18.343 19.000 0.035 0.000 0.818 85 A HN 0.212 nan 8.150 nan 0.000 0.443 86 L N -1.011 120.225 121.223 0.022 0.000 2.109 86 L HA -0.144 4.199 4.340 0.005 0.000 0.207 86 L C 3.114 179.993 176.870 0.016 0.000 1.086 86 L CA 0.871 55.721 54.840 0.018 0.000 0.760 86 L CB -0.561 41.510 42.059 0.020 0.000 0.910 86 L HN 0.444 nan 8.230 nan 0.000 0.437 87 A N -0.256 122.576 122.820 0.020 0.000 1.883 87 A HA -0.251 4.071 4.320 0.005 0.000 0.217 87 A C 2.324 179.918 177.584 0.015 0.000 1.186 87 A CA 1.670 53.718 52.037 0.019 0.000 0.624 87 A CB -0.452 18.561 19.000 0.023 0.000 0.822 87 A HN 0.254 nan 8.150 nan 0.000 0.444 88 M N -0.632 118.977 119.600 0.015 0.000 2.108 88 M HA -0.203 4.280 4.480 0.005 0.000 0.261 88 M C 2.337 178.641 176.300 0.007 0.000 1.066 88 M CA 2.091 57.398 55.300 0.012 0.000 1.107 88 M CB -1.254 31.352 32.600 0.010 0.000 1.356 88 M HN 0.748 nan 8.290 nan 0.000 0.406 89 Q N 0.138 119.940 119.800 0.003 0.000 2.014 89 Q HA -0.244 4.098 4.340 0.005 0.000 0.207 89 Q C 1.876 177.877 176.000 0.001 0.000 0.993 89 Q CA 2.264 58.065 55.803 -0.003 0.000 0.850 89 Q CB -0.284 28.452 28.738 -0.003 0.000 0.916 89 Q HN 0.466 nan 8.270 nan 0.000 0.417 90 D N -0.670 119.733 120.400 0.006 0.000 2.104 90 D HA -0.195 4.448 4.640 0.005 0.000 0.194 90 D C 1.749 178.055 176.300 0.010 0.000 0.994 90 D CA 1.555 55.559 54.000 0.007 0.000 0.830 90 D CB -0.052 40.754 40.800 0.010 0.000 0.959 90 D HN 0.423 nan 8.370 nan 0.000 0.452 91 A N 0.533 123.362 122.820 0.014 0.000 1.933 91 A HA -0.156 4.167 4.320 0.005 0.000 0.218 91 A C 2.185 179.784 177.584 0.026 0.000 1.175 91 A CA 0.894 52.943 52.037 0.020 0.000 0.628 91 A CB -0.555 18.457 19.000 0.021 0.000 0.814 91 A HN 0.316 nan 8.150 nan 0.000 0.444 92 L N -0.148 121.086 121.223 0.018 0.000 2.131 92 L HA -0.031 4.312 4.340 0.005 0.000 0.206 92 L C 2.244 179.119 176.870 0.009 0.000 1.087 92 L CA 1.795 56.645 54.840 0.016 0.000 0.767 92 L CB -0.725 41.337 42.059 0.004 0.000 0.917 92 L HN 0.490 nan 8.230 nan 0.000 0.441 93 E N -0.869 119.333 120.200 0.004 0.000 2.107 93 E HA -0.197 4.155 4.350 0.005 0.000 0.191 93 E C 2.052 178.655 176.600 0.005 0.000 0.982 93 E CA 0.694 57.093 56.400 -0.001 0.000 0.809 93 E CB -0.004 29.693 29.700 -0.005 0.000 0.756 93 E HN 0.420 nan 8.360 nan 0.000 0.459 94 K N 0.763 121.170 120.400 0.011 0.000 2.074 94 K HA -0.140 4.183 4.320 0.005 0.000 0.209 94 K C 1.854 178.467 176.600 0.022 0.000 1.048 94 K CA 1.045 57.341 56.287 0.016 0.000 0.926 94 K CB -0.186 32.325 32.500 0.019 0.000 0.713 94 K HN 0.143 nan 8.250 nan 0.000 0.444 95 L N 0.033 121.274 121.223 0.030 0.000 2.675 95 L HA 0.032 4.374 4.340 0.005 0.000 0.239 95 L C 1.208 178.085 176.870 0.013 0.000 1.151 95 L CA 0.418 55.280 54.840 0.037 0.000 0.905 95 L CB -0.322 41.774 42.059 0.062 0.000 1.057 95 L HN 0.501 nan 8.230 nan 0.000 0.435 96 G N -0.432 108.371 108.800 0.006 0.000 2.199 96 G HA2 -0.301 3.662 3.960 0.005 0.000 0.254 96 G HA3 -0.301 3.662 3.960 0.005 0.000 0.254 96 G C 0.485 175.378 174.900 -0.011 0.000 0.982 96 G CA 0.018 45.116 45.100 -0.003 0.000 0.632 96 G HN 0.543 nan 8.290 nan 0.000 0.529 97 A N 0.231 123.044 122.820 -0.012 0.000 2.386 97 A HA 0.607 4.930 4.320 0.005 0.000 0.248 97 A C 0.577 178.146 177.584 -0.025 0.000 1.082 97 A CA 0.345 52.370 52.037 -0.020 0.000 0.789 97 A CB 0.379 19.367 19.000 -0.020 0.000 1.025 97 A HN 0.367 nan 8.150 nan 0.000 0.490 98 K N 0.379 120.759 120.400 -0.033 0.000 2.172 98 K HA 0.509 4.832 4.320 0.005 0.000 0.276 98 K C -0.496 176.070 176.600 -0.056 0.000 1.013 98 K CA -0.346 55.913 56.287 -0.047 0.000 0.913 98 K CB 1.391 33.858 32.500 -0.055 0.000 1.055 98 K HN 0.639 nan 8.250 nan 0.000 0.461 99 V N -0.129 119.745 119.914 -0.066 0.000 3.130 99 V HA 0.672 4.795 4.120 0.005 0.000 0.310 99 V C -1.014 175.025 176.094 -0.091 0.000 1.158 99 V CA -1.185 61.073 62.300 -0.069 0.000 1.029 99 V CB 2.334 34.128 31.823 -0.049 0.000 1.057 99 V HN 0.616 nan 8.190 nan 0.000 0.436 100 R N 1.388 121.842 120.500 -0.077 0.000 2.575 100 R HA 0.561 4.904 4.340 0.005 0.000 0.292 100 R C -1.272 175.028 176.300 0.001 0.000 1.246 100 R CA -0.509 55.565 56.100 -0.044 0.000 0.973 100 R CB 1.435 31.722 30.300 -0.022 0.000 1.187 100 R HN 0.735 nan 8.270 nan 0.000 0.478 101 V N 5.085 125.008 119.914 0.015 0.000 2.555 101 V HA 0.393 4.516 4.120 0.005 0.000 0.286 101 V C 0.623 176.784 176.094 0.111 0.000 1.044 101 V CA 0.141 62.462 62.300 0.034 0.000 1.026 101 V CB 0.931 32.773 31.823 0.031 0.000 0.981 101 V HN 0.545 nan 8.190 nan 0.000 0.480 102 M N 4.108 123.818 119.600 0.183 0.000 2.327 102 M HA 0.429 4.912 4.480 0.005 0.000 0.298 102 M C -0.503 175.979 176.300 0.302 0.000 1.065 102 M CA -0.181 55.298 55.300 0.299 0.000 0.916 102 M CB 2.222 35.117 32.600 0.491 0.000 1.630 102 M HN 0.532 nan 8.290 nan 0.000 0.442 103 S N 0.861 116.690 115.700 0.215 0.000 2.475 103 S HA 0.681 5.154 4.470 0.005 0.000 0.298 103 S C 0.756 175.434 174.600 0.131 0.000 1.119 103 S CA -0.242 58.044 58.200 0.142 0.000 1.085 103 S CB 1.627 64.878 63.200 0.085 0.000 1.028 103 S HN 0.788 nan 8.310 nan 0.000 0.489 104 A N 4.479 127.332 122.820 0.055 0.000 2.014 104 A HA 0.207 4.530 4.320 0.005 0.000 0.218 104 A C 0.971 178.563 177.584 0.014 0.000 1.163 104 A CA 0.740 52.780 52.037 0.005 0.000 0.652 104 A CB -0.650 18.294 19.000 -0.094 0.000 0.808 104 A HN 0.920 nan 8.150 nan 0.000 0.449 105 I N -3.072 117.502 120.570 0.006 0.000 2.412 105 I HA 0.444 4.617 4.170 0.005 0.000 0.296 105 I C -0.721 175.397 176.117 0.003 0.000 0.987 105 I CA -0.965 60.328 61.300 -0.012 0.000 1.180 105 I CB 1.512 39.481 38.000 -0.053 0.000 1.340 105 I HN -0.149 nan 8.210 nan 0.000 0.455 106 K N 6.752 127.152 120.400 -0.000 0.000 2.412 106 K HA 0.368 4.690 4.320 0.005 0.000 0.284 106 K C -0.486 176.113 176.600 -0.002 0.000 1.046 106 K CA 0.352 56.644 56.287 0.008 0.000 0.999 106 K CB 0.623 33.125 32.500 0.003 0.000 0.941 106 K HN 0.638 nan 8.250 nan 0.000 0.474 107 I N 2.945 123.521 120.570 0.010 0.000 2.884 107 I HA 0.021 4.194 4.170 0.005 0.000 0.317 107 I C 0.174 176.300 176.117 0.014 0.000 1.498 107 I CA -0.313 60.990 61.300 0.006 0.000 0.796 107 I CB 0.520 38.523 38.000 0.005 0.000 2.162 107 I HN 0.599 nan 8.210 nan 0.000 0.603 108 N N 1.353 120.061 118.700 0.014 0.000 2.258 108 N HA -0.208 4.535 4.740 0.005 0.000 0.187 108 N C 1.048 176.567 175.510 0.015 0.000 1.012 108 N CA 1.718 54.778 53.050 0.018 0.000 0.870 108 N CB 0.073 38.569 38.487 0.014 0.000 0.977 108 N HN 0.471 nan 8.380 nan 0.000 0.434 109 D N -0.299 120.107 120.400 0.010 0.000 2.106 109 D HA -0.148 4.495 4.640 0.005 0.000 0.191 109 D C 1.736 178.043 176.300 0.012 0.000 0.997 109 D CA 1.134 55.140 54.000 0.009 0.000 0.834 109 D CB -0.114 40.690 40.800 0.006 0.000 0.956 109 D HN 0.053 nan 8.370 nan 0.000 0.448 110 V N -0.280 119.643 119.914 0.015 0.000 2.725 110 V HA 0.061 4.184 4.120 0.005 0.000 0.247 110 V C 0.911 177.019 176.094 0.023 0.000 1.058 110 V CA 0.928 63.238 62.300 0.017 0.000 1.080 110 V CB -0.291 31.541 31.823 0.016 0.000 0.713 110 V HN 0.569 nan 8.190 nan 0.000 0.465 111 C N -1.318 118.000 119.300 0.031 0.000 3.231 111 C HA 0.512 4.975 4.460 0.005 0.000 0.343 111 C C -0.369 174.654 174.990 0.055 0.000 1.349 111 C CA -1.403 57.641 59.018 0.043 0.000 1.209 111 C CB 0.920 28.691 27.740 0.051 0.000 1.475 111 C HN 0.568 nan 8.230 nan 0.000 0.460 112 E N 1.237 121.481 120.200 0.074 0.000 2.376 112 E HA 0.458 4.810 4.350 0.005 0.000 0.254 112 E C -0.905 175.754 176.600 0.098 0.000 1.213 112 E CA -0.385 56.063 56.400 0.082 0.000 0.945 112 E CB 0.474 30.235 29.700 0.103 0.000 1.057 112 E HN 0.629 nan 8.360 nan 0.000 0.479 113 D N 0.391 120.839 120.400 0.079 0.000 2.255 113 D HA 0.093 4.736 4.640 0.005 0.000 0.249 113 D C -0.566 175.810 176.300 0.126 0.000 1.078 113 D CA -0.406 53.651 54.000 0.096 0.000 0.896 113 D CB 0.601 41.432 40.800 0.051 0.000 1.194 113 D HN 0.297 nan 8.370 nan 0.000 0.429 114 F N 2.134 122.110 119.950 0.042 0.000 2.557 114 F HA 0.150 4.679 4.527 0.004 0.000 0.384 114 F C -0.293 175.500 175.800 -0.012 0.000 1.057 114 F CA 0.099 58.119 58.000 0.034 0.000 1.169 114 F CB -0.089 38.895 39.000 -0.027 0.000 1.070 114 F HN 0.155 nan 8.300 nan 0.000 0.554 115 I N 8.199 128.311 120.570 -0.762 0.000 2.439 115 I HA 0.268 4.441 4.170 0.005 0.000 0.285 115 I C 0.932 176.476 176.117 -0.955 0.000 1.021 115 I CA -0.723 60.143 61.300 -0.722 0.000 1.091 115 I CB 1.795 39.587 38.000 -0.347 0.000 1.242 115 I HN 0.665 nan 8.210 nan 0.000 0.439 116 R N 5.668 125.597 120.500 -0.950 0.000 2.094 116 R HA -0.146 4.196 4.340 0.005 0.000 0.239 116 R C 1.777 177.883 176.300 -0.324 0.000 1.137 116 R CA 1.985 57.710 56.100 -0.624 0.000 0.943 116 R CB 0.024 30.203 30.300 -0.203 0.000 0.850 116 R HN 0.553 nan 8.270 nan 0.000 0.433 117 R N -0.298 120.055 120.500 -0.246 0.000 2.159 117 R HA -0.095 4.247 4.340 0.005 0.000 0.237 117 R C 2.505 178.686 176.300 -0.197 0.000 1.131 117 R CA 1.361 57.362 56.100 -0.165 0.000 0.982 117 R CB -0.243 29.982 30.300 -0.125 0.000 0.868 117 R HN 0.295 nan 8.270 nan 0.000 0.453 118 R N 0.167 120.489 120.500 -0.296 0.000 2.080 118 R HA 0.074 4.417 4.340 0.005 0.000 0.222 118 R C 2.328 178.316 176.300 -0.521 0.000 1.107 118 R CA 0.988 56.851 56.100 -0.396 0.000 0.980 118 R CB -0.168 29.887 30.300 -0.408 0.000 0.879 118 R HN 0.185 nan 8.270 nan 0.000 0.439 119 A N 1.568 124.177 122.820 -0.353 0.000 1.883 119 A HA -0.178 4.145 4.320 0.005 0.000 0.217 119 A C 2.131 179.721 177.584 0.010 0.000 1.186 119 A CA 1.313 53.307 52.037 -0.072 0.000 0.624 119 A CB -0.606 18.539 19.000 0.241 0.000 0.822 119 A HN 0.187 nan 8.150 nan 0.000 0.444 120 I N -1.156 119.408 120.570 -0.011 0.000 2.069 120 I HA -0.325 3.848 4.170 0.005 0.000 0.237 120 I C 2.680 178.809 176.117 0.020 0.000 1.053 120 I CA 2.009 63.326 61.300 0.029 0.000 1.311 120 I CB -0.371 37.633 38.000 0.006 0.000 1.030 120 I HN 0.312 nan 8.210 nan 0.000 0.398 121 R N 0.698 121.178 120.500 -0.033 0.000 2.140 121 R HA -0.246 4.096 4.340 0.005 0.000 0.250 121 R C 2.216 178.576 176.300 0.100 0.000 1.150 121 R CA 1.994 58.098 56.100 0.007 0.000 0.966 121 R CB -1.004 29.279 30.300 -0.028 0.000 0.869 121 R HN 0.526 nan 8.270 nan 0.000 0.445 122 H N -0.859 118.220 119.070 0.014 0.000 2.387 122 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 122 H C 1.935 177.271 175.328 0.014 0.000 1.099 122 H CA 1.322 57.377 56.048 0.012 0.000 1.315 122 H CB -0.005 29.767 29.762 0.016 0.000 1.380 122 H HN 0.166 nan 8.280 nan 0.000 0.513 123 L N 0.501 121.816 121.223 0.155 0.000 2.141 123 L HA -0.141 4.202 4.340 0.005 0.000 0.209 123 L C 2.177 179.085 176.870 0.065 0.000 1.094 123 L CA 1.071 55.967 54.840 0.094 0.000 0.763 123 L CB -0.217 41.897 42.059 0.092 0.000 0.908 123 L HN 0.327 nan 8.230 nan 0.000 0.437 124 E N 0.416 120.654 120.200 0.063 0.000 2.153 124 E HA -0.191 4.161 4.350 0.005 0.000 0.194 124 E C 1.563 178.185 176.600 0.036 0.000 0.988 124 E CA 0.884 57.309 56.400 0.043 0.000 0.811 124 E CB 0.027 29.749 29.700 0.036 0.000 0.746 124 E HN 0.425 nan 8.360 nan 0.000 0.466 125 K N 0.025 120.453 120.400 0.046 0.000 2.522 125 K HA 0.080 4.403 4.320 0.005 0.000 0.194 125 K C 0.525 177.134 176.600 0.014 0.000 1.026 125 K CA 0.387 56.692 56.287 0.029 0.000 1.119 125 K CB 0.499 33.019 32.500 0.033 0.000 0.856 125 K HN 0.176 nan 8.250 nan 0.000 0.513 126 G N 2.561 111.372 108.800 0.019 0.000 2.333 126 G HA2 -0.301 3.661 3.960 0.005 0.000 0.296 126 G HA3 -0.301 3.661 3.960 0.005 0.000 0.296 126 G C -0.512 174.385 174.900 -0.006 0.000 1.059 126 G CA 0.088 45.192 45.100 0.007 0.000 1.050 126 G HN 0.318 nan 8.290 nan 0.000 0.508 127 R N -1.142 119.357 120.500 -0.003 0.000 2.832 127 R HA 0.720 5.063 4.340 0.005 0.000 0.271 127 R C 0.339 176.628 176.300 -0.020 0.000 0.996 127 R CA -1.113 54.970 56.100 -0.029 0.000 0.977 127 R CB 1.527 31.782 30.300 -0.075 0.000 1.168 127 R HN 0.223 nan 8.270 nan 0.000 0.482 128 I N 1.833 122.379 120.570 -0.041 0.000 2.325 128 I HA 0.239 4.412 4.170 0.005 0.000 0.291 128 I C 0.153 176.214 176.117 -0.094 0.000 1.019 128 I CA -0.347 60.920 61.300 -0.055 0.000 1.302 128 I CB 1.517 39.487 38.000 -0.050 0.000 1.401 128 I HN 0.614 nan 8.210 nan 0.000 0.485 129 A N 8.342 131.073 122.820 -0.149 0.000 2.309 129 A HA 0.651 4.973 4.320 0.005 0.000 0.290 129 A C -0.290 176.964 177.584 -0.550 0.000 1.206 129 A CA -0.261 51.578 52.037 -0.331 0.000 0.850 129 A CB 0.052 18.816 19.000 -0.393 0.000 1.118 129 A HN 0.711 nan 8.150 nan 0.000 0.523 130 I N 3.518 123.819 120.570 -0.448 0.000 2.390 130 I HA 0.301 4.473 4.170 0.005 0.000 0.283 130 I C -1.152 174.813 176.117 -0.254 0.000 1.016 130 I CA -0.259 60.850 61.300 -0.320 0.000 1.151 130 I CB 0.930 38.858 38.000 -0.119 0.000 1.293 130 I HN 0.490 nan 8.210 nan 0.000 0.458 131 F N 4.799 124.779 119.950 0.050 0.000 2.399 131 F HA 0.744 5.271 4.527 -0.000 0.000 0.334 131 F C 0.615 176.419 175.800 0.007 0.000 1.097 131 F CA -0.699 57.317 58.000 0.027 0.000 1.076 131 F CB 1.458 40.441 39.000 -0.028 0.000 1.162 131 F HN 0.379 nan 8.300 nan 0.000 0.495 132 A N 1.466 124.414 122.820 0.213 0.000 2.515 132 A HA 0.787 5.110 4.320 0.005 0.000 0.296 132 A C 0.073 177.692 177.584 0.058 0.000 1.094 132 A CA -0.361 51.741 52.037 0.107 0.000 0.718 132 A CB 1.261 20.310 19.000 0.082 0.000 1.307 132 A HN 1.861 nan 8.150 nan 0.000 0.408 133 A N -0.228 122.609 122.820 0.029 0.000 3.141 133 A HA 0.328 4.651 4.320 0.005 0.000 0.242 133 A C 2.015 179.585 177.584 -0.023 0.000 1.313 133 A CA 1.598 53.636 52.037 0.002 0.000 1.060 133 A CB -2.069 16.930 19.000 -0.001 0.000 1.153 133 A HN 3.253 nan 8.150 nan 0.000 0.847 134 G N -1.221 107.565 108.800 -0.024 0.000 2.596 134 G HA2 -0.184 3.779 3.960 0.005 0.000 0.304 134 G HA3 -0.184 3.779 3.960 0.005 0.000 0.304 134 G C 1.558 176.377 174.900 -0.134 0.000 1.189 134 G CA 2.254 47.325 45.100 -0.049 0.000 0.986 134 G HN 2.305 nan 8.290 nan 0.000 0.548 135 T N -1.508 112.957 114.554 -0.148 0.000 3.086 135 T HA 0.474 4.827 4.350 0.005 0.000 0.250 135 T C 2.390 176.971 174.700 -0.197 0.000 1.074 135 T CA 1.534 63.488 62.100 -0.244 0.000 0.988 135 T CB 0.346 68.985 68.868 -0.382 0.000 0.988 135 T HN 2.769 nan 8.240 nan 0.000 0.530 136 G N 1.528 110.258 108.800 -0.117 0.000 2.184 136 G HA2 -0.235 3.728 3.960 0.005 0.000 0.264 136 G HA3 -0.235 3.728 3.960 0.005 0.000 0.264 136 G C -0.116 174.762 174.900 -0.037 0.000 0.975 136 G CA -0.047 45.014 45.100 -0.065 0.000 0.642 136 G HN 0.622 nan 8.290 nan 0.000 0.536 137 N N 1.058 119.715 118.700 -0.072 0.000 2.384 137 N HA 0.603 5.346 4.740 0.005 0.000 0.301 137 N C -2.540 173.033 175.510 0.105 0.000 1.133 137 N CA -1.200 51.856 53.050 0.010 0.000 0.853 137 N CB 2.442 40.864 38.487 -0.108 0.000 1.241 137 N HN 0.159 nan 8.380 nan 0.000 0.502 138 P HA 0.362 nan 4.420 nan 0.000 0.278 138 P C -0.398 176.923 177.300 0.036 0.000 1.258 138 P CA -0.131 62.868 63.100 -0.167 0.000 0.811 138 P CB 0.767 32.147 31.700 -0.533 0.000 1.063 139 F N -4.109 115.895 119.950 0.092 0.000 2.656 139 F HA -0.199 4.331 4.527 0.005 0.000 0.381 139 F C 0.064 175.801 175.800 -0.105 0.000 0.603 139 F CA 0.568 58.561 58.000 -0.013 0.000 1.335 139 F CB -2.743 36.213 39.000 -0.073 0.000 1.836 139 F HN 0.109 nan 8.300 nan 0.000 0.290 140 F N 0.609 120.611 119.950 0.087 0.000 2.469 140 F HA 0.541 5.072 4.527 0.007 0.000 0.332 140 F C 1.046 176.865 175.800 0.032 0.000 1.103 140 F CA -0.578 57.460 58.000 0.064 0.000 0.979 140 F CB 1.425 40.450 39.000 0.042 0.000 1.137 140 F HN -0.053 nan 8.300 nan 0.000 0.463 141 T N -1.793 112.869 114.554 0.180 0.000 2.788 141 T HA 0.107 4.459 4.350 0.005 0.000 0.287 141 T C 1.131 175.902 174.700 0.118 0.000 1.007 141 T CA -0.496 61.675 62.100 0.118 0.000 1.005 141 T CB 1.049 69.971 68.868 0.089 0.000 1.012 141 T HN 0.634 nan 8.240 nan 0.000 0.530 142 T N 0.805 115.411 114.554 0.086 0.000 2.833 142 T HA -0.110 4.243 4.350 0.005 0.000 0.269 142 T C 1.470 176.216 174.700 0.076 0.000 1.054 142 T CA 1.389 63.532 62.100 0.073 0.000 1.135 142 T CB -0.483 68.424 68.868 0.066 0.000 0.869 142 T HN 0.643 nan 8.240 nan 0.000 0.466 143 D N 1.177 121.629 120.400 0.087 0.000 2.104 143 D HA -0.063 4.580 4.640 0.005 0.000 0.194 143 D C 2.477 178.837 176.300 0.100 0.000 0.994 143 D CA 1.094 55.151 54.000 0.095 0.000 0.830 143 D CB -0.434 40.429 40.800 0.104 0.000 0.959 143 D HN 0.265 nan 8.370 nan 0.000 0.452 144 S N 0.253 116.028 115.700 0.126 0.000 2.359 144 S HA -0.155 4.318 4.470 0.005 0.000 0.223 144 S C 2.166 176.802 174.600 0.061 0.000 1.039 144 S CA 1.480 59.768 58.200 0.146 0.000 1.042 144 S CB -0.849 62.529 63.200 0.296 0.000 0.915 144 S HN 0.438 nan 8.310 nan 0.000 0.439 145 G N 1.277 110.095 108.800 0.030 0.000 2.469 145 G HA2 -0.174 3.789 3.960 0.005 0.000 0.219 145 G HA3 -0.174 3.789 3.960 0.005 0.000 0.219 145 G C 1.531 176.382 174.900 -0.082 0.000 1.150 145 G CA 1.187 46.247 45.100 -0.067 0.000 0.763 145 G HN 0.610 nan 8.290 nan 0.000 0.561 146 A N 0.963 123.781 122.820 -0.003 0.000 1.898 146 A HA 0.351 4.674 4.320 0.005 0.000 0.216 146 A C 2.820 180.413 177.584 0.014 0.000 1.181 146 A CA 2.167 54.220 52.037 0.026 0.000 0.620 146 A CB -0.737 18.305 19.000 0.069 0.000 0.819 146 A HN 0.800 nan 8.150 nan 0.000 0.442 147 A N -0.487 122.349 122.820 0.026 0.000 1.898 147 A HA 0.019 4.342 4.320 0.005 0.000 0.216 147 A C 2.114 179.684 177.584 -0.023 0.000 1.181 147 A CA 1.636 53.690 52.037 0.027 0.000 0.620 147 A CB -0.620 18.414 19.000 0.056 0.000 0.819 147 A HN 0.672 nan 8.150 nan 0.000 0.442 148 L N -0.384 120.801 121.223 -0.064 0.000 2.012 148 L HA -0.150 4.193 4.340 0.005 0.000 0.210 148 L C 2.355 179.117 176.870 -0.180 0.000 1.073 148 L CA 1.919 56.686 54.840 -0.122 0.000 0.748 148 L CB -0.516 41.436 42.059 -0.178 0.000 0.891 148 L HN 0.210 nan 8.230 nan 0.000 0.431 149 R N -0.131 120.208 120.500 -0.268 0.000 2.092 149 R HA 0.028 4.371 4.340 0.005 0.000 0.231 149 R C 2.205 178.433 176.300 -0.120 0.000 1.119 149 R CA 1.221 57.082 56.100 -0.399 0.000 0.970 149 R CB -1.233 28.668 30.300 -0.665 0.000 0.864 149 R HN 0.554 nan 8.270 nan 0.000 0.440 150 A N 1.715 124.517 122.820 -0.031 0.000 1.858 150 A HA -0.134 4.189 4.320 0.005 0.000 0.216 150 A C 2.118 179.719 177.584 0.030 0.000 1.190 150 A CA 1.279 53.339 52.037 0.039 0.000 0.617 150 A CB -0.415 18.613 19.000 0.046 0.000 0.827 150 A HN 0.099 nan 8.150 nan 0.000 0.443 151 I N 0.054 120.626 120.570 0.003 0.000 2.208 151 I HA -0.240 3.933 4.170 0.005 0.000 0.245 151 I C 2.295 178.421 176.117 0.015 0.000 1.097 151 I CA 1.692 62.995 61.300 0.005 0.000 1.363 151 I CB -1.824 36.167 38.000 -0.015 0.000 1.051 151 I HN 0.464 nan 8.210 nan 0.000 0.413 152 E N 1.041 121.245 120.200 0.006 0.000 2.058 152 E HA -0.196 4.156 4.350 0.005 0.000 0.194 152 E C 2.075 178.726 176.600 0.086 0.000 0.997 152 E CA 1.541 57.972 56.400 0.052 0.000 0.801 152 E CB -0.154 29.597 29.700 0.084 0.000 0.746 152 E HN 0.666 nan 8.360 nan 0.000 0.450 153 I N -3.186 117.445 120.570 0.102 0.000 3.684 153 I HA 0.286 4.458 4.170 0.005 0.000 0.304 153 I C 1.036 177.206 176.117 0.088 0.000 1.278 153 I CA 0.408 61.783 61.300 0.125 0.000 1.272 153 I CB -0.133 37.986 38.000 0.197 0.000 1.029 153 I HN 0.078 nan 8.210 nan 0.000 0.458 154 G N 2.105 110.944 108.800 0.066 0.000 2.272 154 G HA2 -0.214 3.749 3.960 0.005 0.000 0.280 154 G HA3 -0.214 3.749 3.960 0.005 0.000 0.280 154 G C 0.391 175.329 174.900 0.064 0.000 1.067 154 G CA 0.101 45.233 45.100 0.054 0.000 0.902 154 G HN 0.950 nan 8.290 nan 0.000 0.500 155 A N -0.288 122.576 122.820 0.072 0.000 2.540 155 A HA 0.461 4.784 4.320 0.005 0.000 0.239 155 A C 1.341 178.969 177.584 0.072 0.000 1.061 155 A CA 0.762 52.845 52.037 0.076 0.000 0.758 155 A CB 0.349 19.396 19.000 0.078 0.000 0.991 155 A HN 0.354 nan 8.150 nan 0.000 0.502 156 D N 0.265 120.721 120.400 0.092 0.000 2.234 156 D HA 0.026 4.669 4.640 0.005 0.000 0.205 156 D C 0.127 176.486 176.300 0.097 0.000 0.962 156 D CA 1.045 55.127 54.000 0.137 0.000 0.855 156 D CB 0.227 41.158 40.800 0.219 0.000 0.951 156 D HN 0.306 nan 8.370 nan 0.000 0.500 157 L N 1.376 122.596 121.223 -0.005 0.000 2.543 157 L HA 0.229 4.571 4.340 0.005 0.000 0.265 157 L C -1.776 175.031 176.870 -0.105 0.000 0.945 157 L CA -0.711 54.018 54.840 -0.185 0.000 0.869 157 L CB 2.342 44.034 42.059 -0.612 0.000 1.294 157 L HN -0.164 nan 8.230 nan 0.000 0.405 158 L N 6.003 127.187 121.223 -0.065 0.000 2.260 158 L HA 0.493 4.835 4.340 0.005 0.000 0.289 158 L C -1.212 175.650 176.870 -0.013 0.000 1.057 158 L CA 0.076 54.913 54.840 -0.004 0.000 0.811 158 L CB 0.921 43.006 42.059 0.043 0.000 1.184 158 L HN 0.527 nan 8.230 nan 0.000 0.429 159 L N 5.788 127.022 121.223 0.018 0.000 2.265 159 L HA 0.472 4.815 4.340 0.005 0.000 0.289 159 L C -0.047 176.958 176.870 0.226 0.000 1.033 159 L CA -0.414 54.471 54.840 0.075 0.000 0.814 159 L CB 1.104 43.168 42.059 0.008 0.000 1.203 159 L HN 0.617 nan 8.230 nan 0.000 0.423 160 K N 3.734 124.299 120.400 0.274 0.000 2.316 160 K HA 0.627 4.950 4.320 0.005 0.000 0.267 160 K C -0.593 176.114 176.600 0.179 0.000 1.025 160 K CA -0.474 55.938 56.287 0.209 0.000 0.896 160 K CB 1.358 33.941 32.500 0.138 0.000 1.124 160 K HN 0.627 nan 8.250 nan 0.000 0.451 161 A N 3.669 126.487 122.820 -0.004 0.000 2.269 161 A HA 0.382 4.705 4.320 0.005 0.000 0.302 161 A C 0.114 177.555 177.584 -0.238 0.000 1.266 161 A CA -0.327 51.442 52.037 -0.446 0.000 0.894 161 A CB 0.328 19.027 19.000 -0.502 0.000 1.147 161 A HN 0.887 nan 8.150 nan 0.000 0.537 162 T N -0.482 113.934 114.554 -0.229 0.000 2.676 162 T HA 0.443 4.796 4.350 0.005 0.000 0.269 162 T C 1.091 175.724 174.700 -0.112 0.000 0.952 162 T CA -0.488 61.544 62.100 -0.114 0.000 1.040 162 T CB 0.844 69.688 68.868 -0.040 0.000 1.352 162 T HN 0.317 nan 8.240 nan 0.000 0.554 163 K N 0.266 120.628 120.400 -0.063 0.000 1.967 163 K HA 0.048 4.371 4.320 0.005 0.000 0.212 163 K C 1.278 177.852 176.600 -0.044 0.000 1.044 163 K CA 1.502 57.756 56.287 -0.056 0.000 0.942 163 K CB -0.861 31.613 32.500 -0.043 0.000 0.726 163 K HN 0.684 nan 8.250 nan 0.000 0.440 164 V N 1.043 120.946 119.914 -0.019 0.000 2.843 164 V HA 0.003 4.126 4.120 0.005 0.000 0.305 164 V C 0.786 176.938 176.094 0.096 0.000 1.065 164 V CA 0.031 62.338 62.300 0.013 0.000 1.116 164 V CB 0.970 32.801 31.823 0.014 0.000 0.968 164 V HN 0.255 nan 8.190 nan 0.000 0.487 165 D N 2.231 122.743 120.400 0.185 0.000 2.352 165 D HA 0.332 4.974 4.640 0.005 0.000 0.232 165 D C 0.675 177.125 176.300 0.251 0.000 1.055 165 D CA 1.338 55.459 54.000 0.203 0.000 0.891 165 D CB -0.158 40.765 40.800 0.205 0.000 0.897 165 D HN 1.120 nan 8.370 nan 0.000 0.529 166 G N -1.628 107.358 108.800 0.311 0.000 2.552 166 G HA2 0.230 4.193 3.960 0.005 0.000 0.137 166 G HA3 0.230 4.193 3.960 0.005 0.000 0.137 166 G C -1.598 173.402 174.900 0.167 0.000 1.135 166 G CA -0.143 45.048 45.100 0.151 0.000 1.047 166 G HN -0.007 nan 8.290 nan 0.000 0.501 167 V N 1.479 121.401 119.914 0.013 0.000 2.349 167 V HA 0.617 4.739 4.120 0.005 0.000 0.284 167 V C -1.386 174.751 176.094 0.072 0.000 1.014 167 V CA -0.524 61.849 62.300 0.121 0.000 0.826 167 V CB 0.590 32.488 31.823 0.125 0.000 1.009 167 V HN 0.518 nan 8.190 nan 0.000 0.431 168 Y N 1.639 122.010 120.300 0.118 0.000 2.446 168 Y HA 0.445 4.998 4.550 0.004 0.000 0.338 168 Y C 0.491 176.478 175.900 0.145 0.000 1.055 168 Y CA -1.783 56.354 58.100 0.062 0.000 1.101 168 Y CB 1.297 39.761 38.460 0.006 0.000 1.221 168 Y HN 0.833 nan 8.280 nan 0.000 0.460 169 D N 1.508 122.077 120.400 0.282 0.000 2.348 169 D HA 0.190 4.833 4.640 0.005 0.000 0.259 169 D C -0.034 176.377 176.300 0.184 0.000 1.296 169 D CA -0.203 53.953 54.000 0.260 0.000 0.931 169 D CB 0.445 41.400 40.800 0.259 0.000 1.067 169 D HN 0.643 nan 8.370 nan 0.000 0.503 170 K N 0.937 121.422 120.400 0.142 0.000 3.587 170 K HA -0.250 4.072 4.320 0.005 0.000 0.294 170 K C -0.295 176.332 176.600 0.046 0.000 1.279 170 K CA 1.397 57.731 56.287 0.079 0.000 1.004 170 K CB -1.179 31.367 32.500 0.077 0.000 1.276 170 K HN 1.018 nan 8.250 nan 0.000 0.459 171 D N -1.701 118.743 120.400 0.073 0.000 10.631 171 D HA -0.081 4.562 4.640 0.005 0.000 0.324 171 D C -2.938 173.273 176.300 -0.147 0.000 3.157 171 D CA -0.036 53.932 54.000 -0.053 0.000 2.757 171 D CB -0.485 40.274 40.800 -0.069 0.000 1.248 171 D HN -0.100 nan 8.370 nan 0.000 0.953 172 P HA 0.047 nan 4.420 nan 0.000 0.266 172 P C 0.374 177.584 177.300 -0.150 0.000 1.195 172 P CA 0.693 63.589 63.100 -0.340 0.000 0.768 172 P CB 0.563 31.963 31.700 -0.499 0.000 0.838 173 K N -0.048 120.304 120.400 -0.080 0.000 9.683 173 K HA -0.148 4.175 4.320 0.005 0.000 0.509 173 K C 0.480 177.081 176.600 0.002 0.000 0.383 173 K CA 1.047 57.312 56.287 -0.037 0.000 1.953 173 K CB -1.709 30.762 32.500 -0.049 0.000 0.708 173 K HN 0.344 nan 8.250 nan 0.000 1.082 174 K N 2.843 123.238 120.400 -0.008 0.000 2.021 174 K HA 0.087 4.410 4.320 0.005 0.000 0.238 174 K C -0.905 175.766 176.600 0.118 0.000 1.149 174 K CA 0.970 57.263 56.287 0.011 0.000 1.105 174 K CB -1.130 31.338 32.500 -0.054 0.000 1.246 174 K HN 0.501 nan 8.250 nan 0.000 0.307 175 H N -0.187 118.878 119.070 -0.008 0.000 4.306 175 H HA -0.145 4.414 4.556 0.005 0.000 0.504 175 H C -0.586 174.745 175.328 0.006 0.000 1.443 175 H CA 0.112 56.161 56.048 0.002 0.000 1.552 175 H CB -0.546 29.222 29.762 0.010 0.000 2.134 175 H HN 0.657 nan 8.280 nan 0.000 0.528 176 S N 3.122 118.840 115.700 0.031 0.000 3.229 176 S HA -0.211 4.262 4.470 0.005 0.000 0.319 176 S C -0.052 174.564 174.600 0.026 0.000 0.897 176 S CA 1.264 59.465 58.200 0.001 0.000 1.333 176 S CB -1.102 62.071 63.200 -0.045 0.000 0.914 176 S HN 0.683 nan 8.310 nan 0.000 0.498 177 D N 0.669 121.092 120.400 0.038 0.000 6.046 177 D HA 0.012 4.655 4.640 0.005 0.000 0.178 177 D C 0.622 176.972 176.300 0.082 0.000 1.205 177 D CA 0.957 54.985 54.000 0.048 0.000 0.863 177 D CB -1.029 39.792 40.800 0.036 0.000 1.299 177 D HN 0.961 nan 8.370 nan 0.000 0.724 178 A N 2.183 125.076 122.820 0.122 0.000 2.622 178 A HA 0.127 4.450 4.320 0.005 0.000 0.235 178 A C 0.610 178.226 177.584 0.055 0.000 1.013 178 A CA -0.170 51.939 52.037 0.120 0.000 0.765 178 A CB 0.436 19.573 19.000 0.228 0.000 0.921 178 A HN 0.507 nan 8.150 nan 0.000 0.506 179 V N 5.289 125.112 119.914 -0.153 0.000 2.405 179 V HA 0.085 4.208 4.120 0.005 0.000 0.264 179 V C 0.986 176.727 176.094 -0.589 0.000 1.048 179 V CA -0.067 62.070 62.300 -0.271 0.000 0.966 179 V CB 0.303 31.991 31.823 -0.226 0.000 1.015 179 V HN 0.853 nan 8.190 nan 0.000 0.477 180 R N 4.937 125.113 120.500 -0.540 0.000 2.543 180 R HA 0.073 4.416 4.340 0.005 0.000 0.348 180 R C -0.769 175.279 176.300 -0.420 0.000 0.981 180 R CA 0.010 55.707 56.100 -0.672 0.000 1.019 180 R CB -0.281 29.683 30.300 -0.559 0.000 0.944 180 R HN 0.599 nan 8.270 nan 0.000 0.425 181 Y N 1.932 122.127 120.300 -0.176 0.000 2.770 181 Y HA -0.104 4.449 4.550 0.004 0.000 0.342 181 Y C 0.927 176.775 175.900 -0.086 0.000 1.221 181 Y CA 0.018 58.059 58.100 -0.098 0.000 1.560 181 Y CB 0.059 38.475 38.460 -0.073 0.000 1.213 181 Y HN 0.555 nan 8.280 nan 0.000 0.525 182 D N 1.257 121.689 120.400 0.052 0.000 2.390 182 D HA -0.011 4.632 4.640 0.005 0.000 0.235 182 D C -0.092 176.235 176.300 0.046 0.000 1.040 182 D CA 0.988 55.005 54.000 0.029 0.000 0.923 182 D CB 0.046 40.856 40.800 0.016 0.000 0.886 182 D HN 0.537 nan 8.370 nan 0.000 0.532 183 S N -1.363 114.381 115.700 0.073 0.000 2.707 183 S HA 0.386 4.858 4.470 0.005 0.000 0.270 183 S C -1.581 173.033 174.600 0.022 0.000 1.031 183 S CA -1.207 57.016 58.200 0.038 0.000 0.866 183 S CB 1.025 64.242 63.200 0.027 0.000 1.114 183 S HN 0.048 nan 8.310 nan 0.000 0.465 184 L N 1.674 122.875 121.223 -0.037 0.000 3.111 184 L HA 0.383 4.725 4.340 0.005 0.000 0.259 184 L C 0.305 177.115 176.870 -0.100 0.000 0.946 184 L CA 0.027 54.809 54.840 -0.097 0.000 1.119 184 L CB 1.840 43.803 42.059 -0.161 0.000 1.698 184 L HN 1.304 nan 8.230 nan 0.000 0.540 185 T N 0.039 114.556 114.554 -0.062 0.000 2.663 185 T HA 0.028 4.381 4.350 0.005 0.000 0.325 185 T C 1.093 175.775 174.700 -0.029 0.000 1.059 185 T CA 0.542 62.622 62.100 -0.033 0.000 1.039 185 T CB 0.462 69.347 68.868 0.029 0.000 0.996 185 T HN 0.432 nan 8.240 nan 0.000 0.539 186 Y N 0.841 121.164 120.300 0.039 0.000 2.130 186 Y HA -0.004 4.549 4.550 0.004 0.000 0.287 186 Y C 2.627 178.599 175.900 0.119 0.000 1.124 186 Y CA 2.050 60.188 58.100 0.064 0.000 1.118 186 Y CB -0.449 37.952 38.460 -0.098 0.000 0.994 186 Y HN 0.728 nan 8.280 nan 0.000 0.497 187 D N -0.237 120.299 120.400 0.227 0.000 2.182 187 D HA -0.178 4.465 4.640 0.005 0.000 0.201 187 D C 1.693 178.054 176.300 0.101 0.000 0.986 187 D CA 1.550 55.636 54.000 0.143 0.000 0.847 187 D CB -0.285 40.566 40.800 0.086 0.000 0.942 187 D HN 0.446 nan 8.370 nan 0.000 0.467 188 E N 0.275 120.514 120.200 0.064 0.000 2.051 188 E HA -0.146 4.207 4.350 0.005 0.000 0.192 188 E C 2.229 178.819 176.600 -0.017 0.000 0.991 188 E CA 0.866 57.264 56.400 -0.003 0.000 0.799 188 E CB 0.009 29.675 29.700 -0.056 0.000 0.748 188 E HN 0.147 nan 8.360 nan 0.000 0.449 189 V N 1.195 121.123 119.914 0.023 0.000 2.332 189 V HA -0.280 3.843 4.120 0.005 0.000 0.248 189 V C 2.195 178.298 176.094 0.015 0.000 1.055 189 V CA 1.609 63.903 62.300 -0.011 0.000 1.038 189 V CB -0.443 31.392 31.823 0.021 0.000 0.651 189 V HN 0.198 nan 8.190 nan 0.000 0.450 190 I N -0.936 119.709 120.570 0.126 0.000 2.163 190 I HA -0.272 3.901 4.170 0.005 0.000 0.240 190 I C 2.494 178.637 176.117 0.044 0.000 1.081 190 I CA 1.846 63.207 61.300 0.102 0.000 1.353 190 I CB -0.490 37.602 38.000 0.153 0.000 1.054 190 I HN 0.210 nan 8.210 nan 0.000 0.407 191 M N 0.095 119.719 119.600 0.039 0.000 2.088 191 M HA -0.357 4.125 4.480 0.005 0.000 0.256 191 M C 2.259 178.561 176.300 0.004 0.000 1.071 191 M CA 2.054 57.366 55.300 0.019 0.000 1.097 191 M CB -0.254 32.354 32.600 0.014 0.000 1.315 191 M HN 0.299 nan 8.290 nan 0.000 0.406 192 Q N -0.820 118.971 119.800 -0.015 0.000 2.435 192 Q HA 0.064 4.406 4.340 0.005 0.000 0.207 192 Q C 0.945 176.934 176.000 -0.018 0.000 0.956 192 Q CA 0.555 56.344 55.803 -0.022 0.000 0.917 192 Q CB 0.048 28.751 28.738 -0.058 0.000 0.997 192 Q HN 0.850 nan 8.270 nan 0.000 0.497 193 G N 1.330 110.116 108.800 -0.023 0.000 2.221 193 G HA2 -0.280 3.683 3.960 0.005 0.000 0.265 193 G HA3 -0.280 3.683 3.960 0.005 0.000 0.265 193 G C -0.111 174.763 174.900 -0.042 0.000 1.041 193 G CA -0.047 45.037 45.100 -0.027 0.000 0.807 193 G HN 0.215 nan 8.290 nan 0.000 0.502 194 L N -0.244 120.938 121.223 -0.068 0.000 2.439 194 L HA 0.484 4.826 4.340 0.005 0.000 0.261 194 L C 0.638 177.427 176.870 -0.134 0.000 1.153 194 L CA -0.623 54.173 54.840 -0.073 0.000 0.808 194 L CB 0.598 42.611 42.059 -0.077 0.000 1.126 194 L HN 0.080 nan 8.230 nan 0.000 0.460 195 E N 0.859 120.997 120.200 -0.103 0.000 2.191 195 E HA 0.324 4.677 4.350 0.005 0.000 0.278 195 E C 0.000 176.511 176.600 -0.148 0.000 0.972 195 E CA -0.123 56.200 56.400 -0.129 0.000 0.804 195 E CB 2.227 31.890 29.700 -0.061 0.000 1.110 195 E HN 0.447 nan 8.360 nan 0.000 0.394 196 V N -0.878 118.905 119.914 -0.218 0.000 3.570 196 V HA 0.356 4.479 4.120 0.005 0.000 0.193 196 V C 0.528 176.581 176.094 -0.067 0.000 1.386 196 V CA -0.136 62.066 62.300 -0.164 0.000 1.285 196 V CB 0.172 31.805 31.823 -0.318 0.000 1.237 196 V HN 0.461 nan 8.190 nan 0.000 0.553 197 M N 1.847 121.391 119.600 -0.093 0.000 2.575 197 M HA 0.465 4.947 4.480 0.005 0.000 0.284 197 M C -1.739 174.571 176.300 0.016 0.000 1.253 197 M CA -0.703 54.618 55.300 0.036 0.000 0.861 197 M CB 2.309 35.013 32.600 0.173 0.000 1.733 197 M HN 0.435 nan 8.290 nan 0.000 0.462 198 D N 0.563 120.991 120.400 0.046 0.000 2.443 198 D HA -0.023 4.619 4.640 0.005 0.000 0.234 198 D C 0.512 176.864 176.300 0.086 0.000 1.172 198 D CA 0.160 54.184 54.000 0.040 0.000 0.878 198 D CB 0.379 41.200 40.800 0.035 0.000 1.204 198 D HN 0.673 nan 8.370 nan 0.000 0.453 199 T N 1.821 116.414 114.554 0.064 0.000 2.594 199 T HA -0.275 4.078 4.350 0.005 0.000 0.266 199 T C 1.955 176.732 174.700 0.129 0.000 1.070 199 T CA 2.676 64.838 62.100 0.105 0.000 1.166 199 T CB -0.623 68.276 68.868 0.053 0.000 0.862 199 T HN 0.700 nan 8.240 nan 0.000 0.436 200 A N 1.479 124.339 122.820 0.066 0.000 1.908 200 A HA 0.107 4.430 4.320 0.005 0.000 0.218 200 A C 2.692 180.347 177.584 0.117 0.000 1.181 200 A CA 2.151 54.223 52.037 0.058 0.000 0.627 200 A CB -1.198 17.780 19.000 -0.036 0.000 0.818 200 A HN 0.593 nan 8.150 nan 0.000 0.445 201 A N -1.563 121.344 122.820 0.145 0.000 1.898 201 A HA 0.016 4.339 4.320 0.005 0.000 0.216 201 A C 2.021 179.735 177.584 0.217 0.000 1.181 201 A CA 1.534 53.674 52.037 0.172 0.000 0.620 201 A CB -0.681 18.420 19.000 0.168 0.000 0.819 201 A HN 0.549 nan 8.150 nan 0.000 0.442 202 F N 0.943 120.938 119.950 0.076 0.000 2.171 202 F HA -0.051 4.479 4.527 0.004 0.000 0.300 202 F C 2.542 178.385 175.800 0.071 0.000 1.090 202 F CA 0.647 58.712 58.000 0.108 0.000 1.293 202 F CB -0.496 38.569 39.000 0.108 0.000 1.013 202 F HN 0.253 nan 8.300 nan 0.000 0.486 203 A N -0.091 122.777 122.820 0.079 0.000 1.902 203 A HA -0.161 4.162 4.320 0.005 0.000 0.217 203 A C 2.123 179.642 177.584 -0.108 0.000 1.181 203 A CA 1.643 53.651 52.037 -0.049 0.000 0.623 203 A CB -1.217 17.793 19.000 0.018 0.000 0.818 203 A HN 0.391 nan 8.150 nan 0.000 0.443 204 L N -0.088 121.117 121.223 -0.030 0.000 1.989 204 L HA -0.103 4.240 4.340 0.005 0.000 0.211 204 L C 2.755 179.564 176.870 -0.102 0.000 1.071 204 L CA 2.327 57.145 54.840 -0.038 0.000 0.749 204 L CB -1.051 41.022 42.059 0.025 0.000 0.890 204 L HN 0.364 nan 8.230 nan 0.000 0.431 205 A N -0.597 122.170 122.820 -0.088 0.000 1.940 205 A HA -0.259 4.064 4.320 0.005 0.000 0.219 205 A C 2.550 179.938 177.584 -0.327 0.000 1.176 205 A CA 1.901 53.887 52.037 -0.085 0.000 0.631 205 A CB -0.649 18.392 19.000 0.068 0.000 0.814 205 A HN 0.522 nan 8.150 nan 0.000 0.446 206 R N -0.325 119.762 120.500 -0.688 0.000 2.062 206 R HA -0.161 4.182 4.340 0.005 0.000 0.231 206 R C 1.439 177.319 176.300 -0.700 0.000 1.136 206 R CA 1.846 57.149 56.100 -1.328 0.000 0.948 206 R CB -0.493 29.140 30.300 -1.112 0.000 0.845 206 R HN 0.384 nan 8.270 nan 0.000 0.430 207 D N 0.063 120.224 120.400 -0.398 0.000 2.228 207 D HA -0.111 4.532 4.640 0.005 0.000 0.203 207 D C 1.248 177.440 176.300 -0.181 0.000 0.988 207 D CA 1.490 55.349 54.000 -0.235 0.000 0.864 207 D CB -0.004 40.707 40.800 -0.148 0.000 0.928 207 D HN 0.185 nan 8.370 nan 0.000 0.469 208 S N -0.032 115.563 115.700 -0.174 0.000 2.557 208 S HA 0.019 4.491 4.470 0.005 0.000 0.223 208 S C -0.501 174.046 174.600 -0.089 0.000 0.969 208 S CA -0.315 57.824 58.200 -0.102 0.000 0.927 208 S CB 0.409 63.571 63.200 -0.063 0.000 0.806 208 S HN 0.123 nan 8.310 nan 0.000 0.489 209 D N 1.557 121.860 120.400 -0.161 0.000 2.927 209 D HA -0.157 4.486 4.640 0.005 0.000 0.236 209 D C -0.759 175.578 176.300 0.061 0.000 1.163 209 D CA 0.306 54.264 54.000 -0.069 0.000 0.801 209 D CB -1.032 39.760 40.800 -0.013 0.000 0.975 209 D HN 0.321 nan 8.370 nan 0.000 0.413 210 L N 1.175 122.457 121.223 0.098 0.000 2.257 210 L HA 0.430 4.772 4.340 0.005 0.000 0.290 210 L C -2.284 174.688 176.870 0.170 0.000 1.044 210 L CA -1.619 53.291 54.840 0.118 0.000 0.810 210 L CB 1.096 43.201 42.059 0.077 0.000 1.193 210 L HN -0.220 nan 8.230 nan 0.000 0.425 211 P HA 0.086 nan 4.420 nan 0.000 0.265 211 P C -0.173 177.122 177.300 -0.007 0.000 1.222 211 P CA -0.042 63.084 63.100 0.042 0.000 0.767 211 P CB 0.674 32.394 31.700 0.034 0.000 0.801 212 L N 4.032 125.248 121.223 -0.012 0.000 2.350 212 L HA 0.355 4.698 4.340 0.005 0.000 0.209 212 L C 0.805 177.646 176.870 -0.048 0.000 1.215 212 L CA 0.636 55.477 54.840 0.003 0.000 2.667 212 L CB -0.691 41.395 42.059 0.044 0.000 2.466 212 L HN 0.363 nan 8.230 nan 0.000 1.095 213 R N -0.306 120.185 120.500 -0.015 0.000 1.500 213 R HA -0.024 4.319 4.340 0.005 0.000 0.406 213 R C -2.056 174.312 176.300 0.113 0.000 1.080 213 R CA 0.090 56.182 56.100 -0.013 0.000 0.519 213 R CB -1.653 28.562 30.300 -0.142 0.000 2.196 213 R HN 0.205 nan 8.270 nan 0.000 0.494 214 I N 6.526 127.183 120.570 0.145 0.000 2.353 214 I HA 0.614 4.787 4.170 0.005 0.000 0.293 214 I C 0.689 176.996 176.117 0.318 0.000 0.992 214 I CA -0.325 61.102 61.300 0.212 0.000 1.268 214 I CB 0.133 38.208 38.000 0.125 0.000 1.387 214 I HN 0.552 nan 8.210 nan 0.000 0.478 215 F N 2.734 122.705 119.950 0.035 0.000 2.817 215 F HA 0.819 5.348 4.527 0.004 0.000 0.317 215 F C -0.442 175.387 175.800 0.048 0.000 1.168 215 F CA -1.125 56.901 58.000 0.043 0.000 0.911 215 F CB 1.566 40.584 39.000 0.030 0.000 1.337 215 F HN 0.472 nan 8.300 nan 0.000 0.464 216 G N 1.378 110.037 108.800 -0.235 0.000 2.415 216 G HA2 0.535 4.498 3.960 0.005 0.000 0.327 216 G HA3 0.535 4.498 3.960 0.005 0.000 0.327 216 G C -0.930 173.764 174.900 -0.343 0.000 1.182 216 G CA -1.042 43.819 45.100 -0.399 0.000 0.924 216 G HN 0.701 nan 8.290 nan 0.000 0.470 217 M N 3.484 122.836 119.600 -0.413 0.000 3.654 217 M HA 0.100 4.583 4.480 0.005 0.000 0.212 217 M C 1.425 177.716 176.300 -0.016 0.000 1.354 217 M CA -0.368 54.890 55.300 -0.071 0.000 1.564 217 M CB 0.205 32.773 32.600 -0.054 0.000 1.056 217 M HN 0.637 nan 8.290 nan 0.000 0.608 218 S N -0.531 115.174 115.700 0.008 0.000 2.371 218 S HA 0.093 4.565 4.470 0.005 0.000 0.219 218 S C 0.661 175.282 174.600 0.034 0.000 1.040 218 S CA 0.175 58.382 58.200 0.011 0.000 0.958 218 S CB -0.045 63.160 63.200 0.008 0.000 0.860 218 S HN 0.566 nan 8.310 nan 0.000 0.487 219 E N 3.314 123.547 120.200 0.056 0.000 2.289 219 E HA 0.306 4.658 4.350 0.005 0.000 0.278 219 E C -2.719 173.924 176.600 0.071 0.000 1.032 219 E CA -2.265 54.169 56.400 0.057 0.000 0.854 219 E CB 0.455 30.190 29.700 0.059 0.000 1.046 219 E HN 0.266 nan 8.360 nan 0.000 0.409 220 P HA 0.092 nan 4.420 nan 0.000 0.276 220 P C 0.447 177.792 177.300 0.074 0.000 1.235 220 P CA 0.251 63.393 63.100 0.071 0.000 0.772 220 P CB 0.792 32.528 31.700 0.060 0.000 0.871 221 G N 1.412 110.263 108.800 0.086 0.000 2.179 221 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 221 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 221 G C 0.866 175.816 174.900 0.084 0.000 0.990 221 G CA 0.050 45.197 45.100 0.078 0.000 0.646 221 G HN 0.383 nan 8.290 nan 0.000 0.517 222 V N 0.296 120.274 119.914 0.107 0.000 2.407 222 V HA -0.102 4.021 4.120 0.005 0.000 0.248 222 V C 2.725 178.863 176.094 0.074 0.000 1.055 222 V CA 2.306 64.677 62.300 0.118 0.000 1.049 222 V CB -0.335 31.614 31.823 0.210 0.000 0.662 222 V HN 0.398 nan 8.190 nan 0.000 0.455 223 L N -0.710 120.566 121.223 0.087 0.000 2.027 223 L HA -0.112 4.230 4.340 0.005 0.000 0.206 223 L C 2.197 179.092 176.870 0.042 0.000 1.074 223 L CA 1.734 56.594 54.840 0.034 0.000 0.745 223 L CB -0.717 41.385 42.059 0.072 0.000 0.898 223 L HN 0.289 nan 8.230 nan 0.000 0.433 224 L N -0.492 120.779 121.223 0.079 0.000 2.042 224 L HA -0.217 4.126 4.340 0.005 0.000 0.210 224 L C 2.642 179.632 176.870 0.200 0.000 1.076 224 L CA 1.722 56.638 54.840 0.128 0.000 0.749 224 L CB -0.642 41.496 42.059 0.131 0.000 0.893 224 L HN 0.230 nan 8.230 nan 0.000 0.432 225 R N -0.524 120.053 120.500 0.130 0.000 2.070 225 R HA -0.122 4.221 4.340 0.005 0.000 0.233 225 R C 2.320 178.688 176.300 0.113 0.000 1.137 225 R CA 1.917 58.087 56.100 0.118 0.000 0.945 225 R CB -0.596 29.740 30.300 0.061 0.000 0.845 225 R HN 0.369 nan 8.270 nan 0.000 0.430 226 I N 1.262 121.858 120.570 0.044 0.000 2.185 226 I HA -0.346 3.827 4.170 0.005 0.000 0.246 226 I C 2.392 178.579 176.117 0.116 0.000 1.088 226 I CA 1.481 62.792 61.300 0.019 0.000 1.347 226 I CB -0.440 37.475 38.000 -0.142 0.000 1.041 226 I HN 0.214 nan 8.210 nan 0.000 0.415 227 L N -0.401 120.880 121.223 0.096 0.000 2.012 227 L HA -0.261 4.081 4.340 0.005 0.000 0.210 227 L C 2.755 179.630 176.870 0.009 0.000 1.073 227 L CA 1.528 56.425 54.840 0.094 0.000 0.748 227 L CB -1.108 40.943 42.059 -0.013 0.000 0.891 227 L HN 0.395 nan 8.230 nan 0.000 0.431 228 H N -0.686 118.398 119.070 0.024 0.000 2.270 228 H HA -0.110 4.449 4.556 0.005 0.000 0.299 228 H C 1.787 177.099 175.328 -0.026 0.000 1.077 228 H CA 1.918 57.962 56.048 -0.006 0.000 1.294 228 H CB 0.193 29.953 29.762 -0.002 0.000 1.371 228 H HN 0.448 nan 8.280 nan 0.000 0.491 229 G N -1.533 107.340 108.800 0.122 0.000 4.554 229 G HA2 0.150 4.113 3.960 0.005 0.000 0.210 229 G HA3 0.150 4.113 3.960 0.005 0.000 0.210 229 G C 0.041 174.978 174.900 0.062 0.000 0.674 229 G CA 0.111 45.242 45.100 0.051 0.000 0.801 229 G HN 0.557 nan 8.290 nan 0.000 0.555 230 A N 0.997 123.860 122.820 0.072 0.000 2.584 230 A HA 0.396 4.719 4.320 0.005 0.000 0.239 230 A C 0.669 178.281 177.584 0.046 0.000 1.043 230 A CA 0.636 52.703 52.037 0.050 0.000 0.756 230 A CB 0.199 19.226 19.000 0.045 0.000 0.963 230 A HN 0.192 nan 8.150 nan 0.000 0.511 231 Q N 2.292 122.114 119.800 0.036 0.000 3.207 231 Q HA 0.259 4.602 4.340 0.005 0.000 0.335 231 Q C -0.175 175.839 176.000 0.024 0.000 1.374 231 Q CA 0.315 56.137 55.803 0.032 0.000 1.023 231 Q CB -0.316 28.438 28.738 0.028 0.000 1.576 231 Q HN 0.710 nan 8.270 nan 0.000 0.515 232 I N -0.884 119.696 120.570 0.018 0.000 2.713 232 I HA 0.411 4.584 4.170 0.005 0.000 0.300 232 I C 1.286 177.428 176.117 0.041 0.000 1.009 232 I CA -0.288 61.032 61.300 0.034 0.000 1.305 232 I CB 0.708 38.733 38.000 0.043 0.000 1.430 232 I HN 0.457 nan 8.210 nan 0.000 0.546 233 G N 3.653 112.500 108.800 0.080 0.000 2.668 233 G HA2 -0.206 3.757 3.960 0.005 0.000 0.266 233 G HA3 -0.206 3.757 3.960 0.005 0.000 0.266 233 G C 0.005 174.925 174.900 0.033 0.000 1.328 233 G CA -0.096 45.058 45.100 0.091 0.000 0.911 233 G HN 0.704 nan 8.290 nan 0.000 0.567 234 T N -0.359 114.217 114.554 0.038 0.000 2.793 234 T HA 0.573 4.925 4.350 0.005 0.000 0.299 234 T C -0.103 174.609 174.700 0.020 0.000 1.038 234 T CA 0.908 63.024 62.100 0.027 0.000 0.948 234 T CB 1.050 69.944 68.868 0.042 0.000 1.231 234 T HN 1.652 nan 8.240 nan 0.000 0.538 235 L N 0.906 122.135 121.223 0.009 0.000 2.737 235 L HA 0.515 4.858 4.340 0.005 0.000 0.261 235 L C -1.452 175.393 176.870 -0.042 0.000 0.949 235 L CA -0.666 54.165 54.840 -0.014 0.000 0.952 235 L CB 0.852 42.914 42.059 0.005 0.000 1.337 235 L HN 0.388 nan 8.230 nan 0.000 0.430 236 V N 4.970 124.833 119.914 -0.085 0.000 2.481 236 V HA 0.817 4.940 4.120 0.005 0.000 0.286 236 V C -0.003 175.926 176.094 -0.276 0.000 1.042 236 V CA -0.182 61.995 62.300 -0.205 0.000 0.928 236 V CB 1.369 33.050 31.823 -0.236 0.000 0.986 236 V HN 0.949 nan 8.190 nan 0.000 0.462 237 Q N 2.461 122.086 119.800 -0.291 0.000 2.776 237 Q HA 0.519 4.862 4.340 0.005 0.000 0.289 237 Q C -0.135 175.884 176.000 0.032 0.000 0.912 237 Q CA 0.127 55.877 55.803 -0.089 0.000 0.789 237 Q CB 1.921 30.665 28.738 0.010 0.000 1.498 237 Q HN 1.361 nan 8.270 nan 0.000 0.408 238 G N 1.143 110.042 108.800 0.164 0.000 2.697 238 G HA2 -0.268 3.695 3.960 0.005 0.000 0.240 238 G HA3 -0.268 3.695 3.960 0.005 0.000 0.240 238 G C -0.202 174.801 174.900 0.172 0.000 1.346 238 G CA 0.431 45.613 45.100 0.136 0.000 0.887 238 G HN 0.667 nan 8.290 nan 0.000 0.569 239 R N -0.725 119.833 120.500 0.097 0.000 2.840 239 R HA 0.577 4.919 4.340 0.005 0.000 0.173 239 R C 1.085 177.416 176.300 0.053 0.000 0.791 239 R CA 1.268 57.417 56.100 0.081 0.000 1.069 239 R CB 0.484 30.812 30.300 0.047 0.000 1.537 239 R HN 1.865 nan 8.270 nan 0.000 0.609 240 S N 0.000 115.724 115.700 0.039 0.000 2.498 240 S HA 0.000 4.473 4.470 0.005 0.000 0.327 240 S CA 0.000 nan 58.200 nan 0.000 1.107 240 S CB 0.000 nan 63.200 nan 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517