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 1dgh_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRDPASDQMQ HWKEQRAAQK ADVLTTGAGN PVGDKLNVIT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITK YSKAKVFEHI DATA SEQUENCE GKKTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDPILFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMN GYGSHTFKLV NANGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE SQEDPDYGIR DLFNAIATGK YPSWTFYIQV MTFNQAETFP FNPFDLTKVW DATA SEQUENCE PHKDYPLIPV GKLVLNRNPV NYFAEVEQIA FDPSNMPPGI EASPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLHI PVNCPYRARV ANYQRDGPMC MQDNQGGAPN DATA SEQUENCE YYPNSFGAPE QQPSALEHSI QYSGEVRRFN TANDDNVTQV RAFYVNVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQIF IQKKAVKNFT EVHPDYGSHI QALLDKYN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.622 174.600 0.037 0.000 1.055 4 S CA 0.000 58.224 58.200 0.040 0.000 1.107 4 S CB 0.000 63.246 63.200 0.077 0.000 0.593 5 R N 1.802 122.318 120.500 0.027 0.000 2.417 5 R HA 0.593 4.934 4.340 0.000 0.000 0.189 5 R C -0.223 176.105 176.300 0.047 0.000 1.249 5 R CA -0.451 55.667 56.100 0.029 0.000 1.171 5 R CB -0.514 29.795 30.300 0.015 0.000 2.071 5 R HN 0.823 nan 8.270 nan 0.000 0.537 6 D N 0.628 121.056 120.400 0.046 0.000 2.368 6 D HA 0.021 4.662 4.640 0.000 0.000 0.240 6 D C -1.825 174.535 176.300 0.099 0.000 1.169 6 D CA -1.359 52.684 54.000 0.073 0.000 0.906 6 D CB 0.363 41.202 40.800 0.064 0.000 1.187 6 D HN 0.054 nan 8.370 nan 0.000 0.435 7 P HA -0.152 nan 4.420 nan 0.000 0.216 7 P C 1.344 178.789 177.300 0.243 0.000 1.150 7 P CA 2.394 65.654 63.100 0.267 0.000 0.843 7 P CB 0.003 31.895 31.700 0.320 0.000 0.787 8 A N -0.744 122.186 122.820 0.184 0.000 1.908 8 A HA -0.194 4.126 4.320 0.000 0.000 0.218 8 A C 2.346 179.862 177.584 -0.113 0.000 1.181 8 A CA 2.235 54.217 52.037 -0.092 0.000 0.627 8 A CB -1.544 17.374 19.000 -0.137 0.000 0.818 8 A HN 0.130 nan 8.150 nan 0.000 0.445 9 S N 0.107 115.778 115.700 -0.049 0.000 2.399 9 S HA -0.108 4.362 4.470 0.000 0.000 0.231 9 S C 1.013 175.559 174.600 -0.090 0.000 1.022 9 S CA 1.275 59.438 58.200 -0.062 0.000 0.983 9 S CB -0.296 62.884 63.200 -0.032 0.000 0.803 9 S HN 0.578 nan 8.310 nan 0.000 0.480 10 D N 1.040 121.365 120.400 -0.126 0.000 2.319 10 D HA 0.033 4.673 4.640 0.000 0.000 0.230 10 D C 1.759 177.865 176.300 -0.323 0.000 1.094 10 D CA 0.012 53.830 54.000 -0.305 0.000 0.856 10 D CB -0.168 40.292 40.800 -0.568 0.000 0.915 10 D HN 0.269 nan 8.370 nan 0.000 0.517 11 Q N 0.554 120.294 119.800 -0.100 0.000 2.029 11 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 11 Q C 1.856 177.909 176.000 0.087 0.000 0.999 11 Q CA 1.382 57.206 55.803 0.035 0.000 0.857 11 Q CB -0.106 28.618 28.738 -0.023 0.000 0.926 11 Q HN 0.354 nan 8.270 nan 0.000 0.415 12 M N -0.150 119.464 119.600 0.023 0.000 2.175 12 M HA -0.174 4.306 4.480 0.000 0.000 0.264 12 M C 2.238 178.624 176.300 0.144 0.000 1.063 12 M CA 1.203 56.548 55.300 0.076 0.000 1.119 12 M CB -0.256 32.343 32.600 -0.003 0.000 1.377 12 M HN 0.139 nan 8.290 nan 0.000 0.415 13 Q N 0.008 119.828 119.800 0.033 0.000 2.050 13 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 13 Q C 1.956 178.058 176.000 0.170 0.000 0.980 13 Q CA 1.719 57.551 55.803 0.050 0.000 0.840 13 Q CB -0.506 28.195 28.738 -0.062 0.000 0.898 13 Q HN 0.565 nan 8.270 nan 0.000 0.424 14 H N -1.706 117.453 119.070 0.147 0.000 2.353 14 H HA -0.147 4.409 4.556 0.000 0.000 0.300 14 H C 1.643 177.063 175.328 0.153 0.000 1.090 14 H CA 1.123 57.251 56.048 0.133 0.000 1.327 14 H CB -0.769 29.079 29.762 0.143 0.000 1.383 14 H HN 0.376 nan 8.280 nan 0.000 0.508 15 W N 2.360 123.758 121.300 0.165 0.000 2.335 15 W HA -0.190 4.470 4.660 0.000 0.000 0.311 15 W C 2.697 179.261 176.519 0.074 0.000 1.213 15 W CA 2.199 59.606 57.345 0.103 0.000 1.274 15 W CB -0.029 29.476 29.460 0.075 0.000 1.148 15 W HN 0.084 nan 8.180 nan 0.000 0.498 16 K N 0.424 121.056 120.400 0.387 0.000 2.032 16 K HA -0.256 4.064 4.320 0.000 0.000 0.209 16 K C 1.844 178.461 176.600 0.029 0.000 1.048 16 K CA 2.188 58.610 56.287 0.225 0.000 0.927 16 K CB -0.418 32.222 32.500 0.233 0.000 0.712 16 K HN 0.222 nan 8.250 nan 0.000 0.441 17 E N 0.404 120.643 120.200 0.065 0.000 2.110 17 E HA -0.206 4.144 4.350 0.000 0.000 0.193 17 E C 2.133 178.703 176.600 -0.049 0.000 0.988 17 E CA 1.199 57.615 56.400 0.027 0.000 0.804 17 E CB 0.008 29.758 29.700 0.084 0.000 0.745 17 E HN 0.423 nan 8.360 nan 0.000 0.458 18 Q N 0.229 119.970 119.800 -0.098 0.000 2.364 18 Q HA -0.087 4.253 4.340 0.000 0.000 0.209 18 Q C 0.846 176.714 176.000 -0.219 0.000 0.977 18 Q CA 0.724 56.431 55.803 -0.159 0.000 0.885 18 Q CB 0.060 28.675 28.738 -0.204 0.000 0.941 18 Q HN 0.079 nan 8.270 nan 0.000 0.464 19 R N -0.286 120.055 120.500 -0.266 0.000 3.039 19 R HA 0.289 4.630 4.340 0.000 0.000 0.336 19 R C 1.110 177.330 176.300 -0.133 0.000 1.258 19 R CA 0.016 55.963 56.100 -0.255 0.000 1.125 19 R CB 0.337 30.390 30.300 -0.412 0.000 1.427 19 R HN 0.132 nan 8.270 nan 0.000 0.588 20 A N 1.666 124.431 122.820 -0.092 0.000 1.906 20 A HA -0.268 4.052 4.320 0.000 0.000 0.222 20 A C 1.612 179.171 177.584 -0.041 0.000 1.282 20 A CA 2.119 54.125 52.037 -0.051 0.000 0.675 20 A CB -0.472 18.502 19.000 -0.042 0.000 0.838 20 A HN 0.480 nan 8.150 nan 0.000 0.469 21 A N 0.002 122.793 122.820 -0.047 0.000 3.030 21 A HA 0.293 4.613 4.320 0.000 0.000 0.273 21 A C 0.720 178.283 177.584 -0.034 0.000 1.841 21 A CA -0.167 51.849 52.037 -0.035 0.000 1.479 21 A CB -0.440 18.538 19.000 -0.036 0.000 1.048 21 A HN 0.442 nan 8.150 nan 0.000 0.612 22 Q N 0.322 120.109 119.800 -0.022 0.000 2.656 22 Q HA -0.135 4.205 4.340 0.000 0.000 0.211 22 Q C 0.284 176.286 176.000 0.005 0.000 0.936 22 Q CA 0.760 56.559 55.803 -0.007 0.000 1.031 22 Q CB -0.457 28.287 28.738 0.009 0.000 1.029 22 Q HN 0.568 nan 8.270 nan 0.000 0.608 23 K N 1.347 121.745 120.400 -0.003 0.000 2.167 23 K HA 0.213 4.533 4.320 0.000 0.000 0.275 23 K C -0.704 175.907 176.600 0.018 0.000 1.103 23 K CA -0.117 56.174 56.287 0.007 0.000 0.963 23 K CB -0.297 32.203 32.500 -0.000 0.000 1.243 23 K HN 0.138 nan 8.250 nan 0.000 0.407 24 A N 4.070 126.912 122.820 0.037 0.000 2.483 24 A HA 0.073 4.393 4.320 0.000 0.000 0.238 24 A C -0.029 177.587 177.584 0.054 0.000 1.070 24 A CA -0.159 51.917 52.037 0.064 0.000 0.770 24 A CB 0.088 19.134 19.000 0.077 0.000 1.008 24 A HN 0.762 nan 8.150 nan 0.000 0.497 25 D N 0.344 120.786 120.400 0.071 0.000 2.361 25 D HA 0.208 4.848 4.640 0.000 0.000 0.239 25 D C 0.028 176.353 176.300 0.041 0.000 1.200 25 D CA 0.249 54.282 54.000 0.053 0.000 0.915 25 D CB 0.888 41.728 40.800 0.067 0.000 1.170 25 D HN 0.205 nan 8.370 nan 0.000 0.444 26 V N 2.536 122.467 119.914 0.028 0.000 2.488 26 V HA -0.014 4.106 4.120 0.000 0.000 0.277 26 V C 0.439 176.543 176.094 0.017 0.000 1.046 26 V CA -0.566 61.746 62.300 0.020 0.000 0.986 26 V CB 1.095 32.926 31.823 0.014 0.000 0.989 26 V HN 0.290 nan 8.190 nan 0.000 0.475 27 L N 7.269 128.500 121.223 0.013 0.000 2.410 27 L HA 0.485 4.825 4.340 0.000 0.000 0.273 27 L C 0.481 177.352 176.870 0.001 0.000 1.144 27 L CA 0.826 55.670 54.840 0.006 0.000 0.863 27 L CB 0.589 42.650 42.059 0.004 0.000 1.140 27 L HN 0.941 nan 8.230 nan 0.000 0.463 28 T N 0.789 115.340 114.554 -0.005 0.000 2.888 28 T HA 0.739 5.089 4.350 0.000 0.000 0.288 28 T C 0.240 174.930 174.700 -0.017 0.000 1.063 28 T CA -0.140 61.955 62.100 -0.008 0.000 1.010 28 T CB 1.173 70.037 68.868 -0.007 0.000 1.214 28 T HN 0.795 nan 8.240 nan 0.000 0.533 29 T N -1.778 112.768 114.554 -0.014 0.000 2.770 29 T HA 0.482 4.832 4.350 0.000 0.000 0.281 29 T C 1.826 176.509 174.700 -0.029 0.000 0.981 29 T CA -0.103 61.985 62.100 -0.019 0.000 0.955 29 T CB 0.166 69.030 68.868 -0.007 0.000 1.060 29 T HN 0.946 nan 8.240 nan 0.000 0.531 30 G N -0.212 108.567 108.800 -0.036 0.000 2.450 30 G HA2 0.038 3.998 3.960 0.000 0.000 0.220 30 G HA3 0.038 3.998 3.960 0.000 0.000 0.220 30 G C 1.400 176.287 174.900 -0.021 0.000 1.130 30 G CA 0.483 45.558 45.100 -0.042 0.000 0.760 30 G HN 1.124 nan 8.290 nan 0.000 0.557 31 A N -0.341 122.473 122.820 -0.011 0.000 2.302 31 A HA 0.497 4.817 4.320 0.000 0.000 0.219 31 A C 1.958 179.539 177.584 -0.004 0.000 1.243 31 A CA 1.102 53.136 52.037 -0.004 0.000 0.856 31 A CB -0.552 18.448 19.000 0.001 0.000 0.893 31 A HN 1.546 nan 8.150 nan 0.000 0.491 32 G N -0.335 108.461 108.800 -0.008 0.000 2.179 32 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 32 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 32 G C -0.005 174.893 174.900 -0.002 0.000 0.977 32 G CA 0.179 45.275 45.100 -0.005 0.000 0.641 32 G HN 0.682 nan 8.290 nan 0.000 0.533 33 N N 2.128 120.827 118.700 -0.001 0.000 2.497 33 N HA 0.460 5.201 4.740 0.000 0.000 0.268 33 N C -2.615 172.897 175.510 0.002 0.000 1.171 33 N CA -1.065 51.987 53.050 0.002 0.000 0.948 33 N CB 0.914 39.404 38.487 0.004 0.000 1.069 33 N HN 0.142 nan 8.380 nan 0.000 0.460 34 P HA 0.038 nan 4.420 nan 0.000 0.271 34 P C -0.781 176.522 177.300 0.006 0.000 1.216 34 P CA -0.138 62.965 63.100 0.005 0.000 0.776 34 P CB 0.746 32.449 31.700 0.005 0.000 0.881 35 V N 3.207 123.125 119.914 0.006 0.000 2.394 35 V HA 0.347 4.467 4.120 0.000 0.000 0.282 35 V C 1.535 177.635 176.094 0.009 0.000 1.031 35 V CA 0.317 62.622 62.300 0.009 0.000 0.881 35 V CB 1.004 32.832 31.823 0.008 0.000 0.982 35 V HN 0.794 nan 8.190 nan 0.000 0.451 36 G N 2.736 111.542 108.800 0.010 0.000 2.408 36 G HA2 -0.015 3.945 3.960 0.000 0.000 0.215 36 G HA3 -0.015 3.945 3.960 0.000 0.000 0.215 36 G C 0.177 175.081 174.900 0.007 0.000 1.156 36 G CA 0.615 45.720 45.100 0.008 0.000 0.793 36 G HN 0.667 nan 8.290 nan 0.000 0.535 37 D N -1.362 119.044 120.400 0.009 0.000 2.613 37 D HA 0.197 4.837 4.640 0.000 0.000 0.230 37 D C -0.288 176.020 176.300 0.013 0.000 1.365 37 D CA -0.537 53.467 54.000 0.008 0.000 0.976 37 D CB 1.145 41.947 40.800 0.004 0.000 1.415 37 D HN -0.028 nan 8.370 nan 0.000 0.589 38 K N 3.816 124.223 120.400 0.012 0.000 2.576 38 K HA 0.280 4.601 4.320 0.000 0.000 0.209 38 K C 0.483 177.092 176.600 0.014 0.000 1.049 38 K CA -0.084 56.215 56.287 0.019 0.000 1.140 38 K CB 0.302 32.810 32.500 0.012 0.000 0.871 38 K HN 0.485 nan 8.250 nan 0.000 0.479 39 L N -0.179 121.048 121.223 0.007 0.000 2.858 39 L HA 0.236 4.576 4.340 0.000 0.000 0.251 39 L C -0.729 176.136 176.870 -0.008 0.000 1.149 39 L CA -0.021 54.818 54.840 -0.002 0.000 0.955 39 L CB 0.436 42.491 42.059 -0.006 0.000 1.289 39 L HN 0.068 nan 8.230 nan 0.000 0.542 40 N N -1.425 117.271 118.700 -0.007 0.000 2.264 40 N HA 0.379 5.119 4.740 0.000 0.000 0.288 40 N C -1.100 174.392 175.510 -0.031 0.000 1.094 40 N CA -0.370 52.665 53.050 -0.025 0.000 0.817 40 N CB 3.183 41.655 38.487 -0.025 0.000 1.604 40 N HN -0.291 nan 8.380 nan 0.000 0.473 41 V N 1.813 121.682 119.914 -0.075 0.000 3.036 41 V HA 0.426 4.546 4.120 0.000 0.000 0.308 41 V C -0.167 175.874 176.094 -0.089 0.000 1.070 41 V CA -0.612 61.617 62.300 -0.118 0.000 1.056 41 V CB 1.050 32.704 31.823 -0.282 0.000 1.084 41 V HN 0.539 nan 8.190 nan 0.000 0.471 42 I N 3.882 124.405 120.570 -0.080 0.000 2.352 42 I HA 0.319 4.489 4.170 0.000 0.000 0.290 42 I C 0.339 176.417 176.117 -0.065 0.000 1.036 42 I CA 0.122 61.391 61.300 -0.052 0.000 1.336 42 I CB 1.002 38.988 38.000 -0.023 0.000 1.407 42 I HN 0.763 nan 8.210 nan 0.000 0.497 43 T N 2.492 117.014 114.554 -0.053 0.000 2.916 43 T HA 0.402 4.752 4.350 0.000 0.000 0.292 43 T C -0.466 174.214 174.700 -0.034 0.000 1.064 43 T CA -0.796 61.274 62.100 -0.051 0.000 1.011 43 T CB 2.164 70.998 68.868 -0.057 0.000 1.152 43 T HN 0.223 nan 8.240 nan 0.000 0.510 44 V N 2.169 122.066 119.914 -0.029 0.000 2.299 44 V HA 0.609 4.729 4.120 0.000 0.000 0.255 44 V C 0.665 176.747 176.094 -0.020 0.000 1.100 44 V CA 1.270 63.557 62.300 -0.021 0.000 0.938 44 V CB -0.830 30.983 31.823 -0.017 0.000 1.139 44 V HN 1.746 nan 8.190 nan 0.000 0.490 45 G N 6.879 115.668 108.800 -0.019 0.000 2.730 45 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 45 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 45 G C -1.820 173.067 174.900 -0.022 0.000 1.343 45 G CA -0.321 44.769 45.100 -0.018 0.000 0.826 45 G HN 0.544 nan 8.290 nan 0.000 0.582 46 P HA -0.086 nan 4.420 nan 0.000 0.216 46 P C 1.373 178.658 177.300 -0.026 0.000 1.153 46 P CA 1.555 64.641 63.100 -0.022 0.000 0.858 46 P CB 0.020 31.709 31.700 -0.018 0.000 0.789 47 R N -0.714 119.772 120.500 -0.023 0.000 2.791 47 R HA 0.380 4.720 4.340 0.000 0.000 0.357 47 R C 0.714 176.998 176.300 -0.026 0.000 1.173 47 R CA -0.311 55.774 56.100 -0.025 0.000 1.060 47 R CB 0.566 30.854 30.300 -0.020 0.000 1.406 47 R HN 0.147 nan 8.270 nan 0.000 0.580 48 G N 1.273 110.056 108.800 -0.029 0.000 2.521 48 G HA2 0.489 4.449 3.960 0.000 0.000 0.323 48 G HA3 0.489 4.449 3.960 0.000 0.000 0.323 48 G C -2.584 172.294 174.900 -0.037 0.000 1.211 48 G CA -1.320 43.762 45.100 -0.029 0.000 0.979 48 G HN -0.091 nan 8.290 nan 0.000 0.490 49 P HA 0.259 nan 4.420 nan 0.000 0.272 49 P C -0.389 176.879 177.300 -0.054 0.000 1.240 49 P CA -0.638 62.437 63.100 -0.041 0.000 0.791 49 P CB 0.714 32.397 31.700 -0.029 0.000 0.978 50 L N 1.882 123.062 121.223 -0.071 0.000 2.380 50 L HA 0.287 4.627 4.340 0.000 0.000 0.273 50 L C -1.037 175.800 176.870 -0.054 0.000 1.138 50 L CA 0.052 54.835 54.840 -0.096 0.000 0.832 50 L CB -0.308 41.655 42.059 -0.160 0.000 1.124 50 L HN 0.104 nan 8.230 nan 0.000 0.454 51 L N 5.070 126.267 121.223 -0.043 0.000 2.322 51 L HA 0.345 4.686 4.340 0.000 0.000 0.279 51 L C 1.131 178.011 176.870 0.017 0.000 1.036 51 L CA -0.250 54.583 54.840 -0.010 0.000 0.807 51 L CB 1.607 43.662 42.059 -0.007 0.000 1.226 51 L HN 0.489 nan 8.230 nan 0.000 0.433 52 V N 1.118 121.050 119.914 0.030 0.000 2.720 52 V HA -0.261 3.859 4.120 0.000 0.000 0.256 52 V C 2.184 178.310 176.094 0.055 0.000 1.082 52 V CA 1.509 63.840 62.300 0.053 0.000 1.101 52 V CB -0.585 31.263 31.823 0.041 0.000 0.693 52 V HN 0.922 nan 8.190 nan 0.000 0.479 53 Q N -0.299 119.523 119.800 0.037 0.000 2.297 53 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 53 Q C 0.947 176.975 176.000 0.046 0.000 0.981 53 Q CA 0.944 56.767 55.803 0.033 0.000 0.876 53 Q CB -0.037 28.713 28.738 0.020 0.000 0.921 53 Q HN 0.562 nan 8.270 nan 0.000 0.446 54 D N 0.063 120.500 120.400 0.062 0.000 2.455 54 D HA -0.020 4.620 4.640 0.000 0.000 0.234 54 D C 1.003 177.385 176.300 0.136 0.000 1.224 54 D CA -0.113 53.941 54.000 0.090 0.000 0.999 54 D CB 0.901 41.752 40.800 0.085 0.000 1.072 54 D HN 0.115 nan 8.370 nan 0.000 0.514 55 V N 1.608 121.575 119.914 0.088 0.000 2.719 55 V HA -0.103 4.017 4.120 0.000 0.000 0.252 55 V C 2.082 178.214 176.094 0.064 0.000 1.065 55 V CA 0.528 62.870 62.300 0.070 0.000 1.086 55 V CB -0.468 31.380 31.823 0.042 0.000 0.700 55 V HN 0.274 nan 8.190 nan 0.000 0.467 56 V N 0.369 120.328 119.914 0.076 0.000 2.332 56 V HA -0.229 3.891 4.120 0.000 0.000 0.248 56 V C 2.337 178.479 176.094 0.081 0.000 1.055 56 V CA 2.748 65.086 62.300 0.063 0.000 1.038 56 V CB -0.981 30.881 31.823 0.064 0.000 0.651 56 V HN 0.633 nan 8.190 nan 0.000 0.450 57 F N 1.640 121.588 119.950 -0.003 0.000 2.051 57 F HA -0.207 4.320 4.527 0.000 0.000 0.296 57 F C 2.497 178.302 175.800 0.009 0.000 1.122 57 F CA 2.442 60.439 58.000 -0.004 0.000 1.201 57 F CB -0.930 38.065 39.000 -0.008 0.000 0.978 57 F HN 0.118 nan 8.300 nan 0.000 0.472 58 T N -0.149 114.306 114.554 -0.164 0.000 2.684 58 T HA -0.277 4.073 4.350 0.000 0.000 0.267 58 T C 1.503 176.091 174.700 -0.185 0.000 1.036 58 T CA 1.855 63.812 62.100 -0.238 0.000 1.148 58 T CB -0.699 68.163 68.868 -0.011 0.000 0.863 58 T HN 0.468 nan 8.240 nan 0.000 0.436 59 D N 0.749 121.096 120.400 -0.088 0.000 2.104 59 D HA -0.158 4.482 4.640 0.000 0.000 0.194 59 D C 2.156 178.426 176.300 -0.051 0.000 0.994 59 D CA 1.496 55.468 54.000 -0.046 0.000 0.830 59 D CB -0.108 40.680 40.800 -0.020 0.000 0.959 59 D HN 0.556 nan 8.370 nan 0.000 0.452 60 E N -1.246 118.896 120.200 -0.096 0.000 2.076 60 E HA -0.165 4.185 4.350 0.000 0.000 0.190 60 E C 1.979 178.537 176.600 -0.071 0.000 0.979 60 E CA 0.602 56.960 56.400 -0.071 0.000 0.807 60 E CB -0.113 29.538 29.700 -0.081 0.000 0.761 60 E HN 0.241 nan 8.360 nan 0.000 0.454 61 M N 0.898 120.339 119.600 -0.266 0.000 2.132 61 M HA -0.018 4.462 4.480 0.000 0.000 0.263 61 M C 2.001 178.270 176.300 -0.052 0.000 1.065 61 M CA 1.764 56.919 55.300 -0.242 0.000 1.122 61 M CB -0.340 31.857 32.600 -0.673 0.000 1.365 61 M HN 0.164 nan 8.290 nan 0.000 0.411 62 A N -1.659 121.108 122.820 -0.088 0.000 1.972 62 A HA -0.227 4.093 4.320 0.000 0.000 0.219 62 A C 2.078 179.654 177.584 -0.013 0.000 1.169 62 A CA 2.148 54.161 52.037 -0.039 0.000 0.635 62 A CB -1.165 17.813 19.000 -0.038 0.000 0.810 62 A HN 0.748 nan 8.150 nan 0.000 0.446 63 H N -2.204 116.847 119.070 -0.031 0.000 2.372 63 H HA -0.019 4.537 4.556 0.000 0.000 0.301 63 H C 1.631 176.951 175.328 -0.013 0.000 1.065 63 H CA 1.693 57.725 56.048 -0.027 0.000 1.364 63 H CB -0.240 29.507 29.762 -0.024 0.000 1.406 63 H HN 0.469 nan 8.280 nan 0.000 0.521 64 F N 1.393 121.338 119.950 -0.008 0.000 2.134 64 F HA -0.184 4.343 4.527 0.000 0.000 0.299 64 F C 1.571 177.313 175.800 -0.097 0.000 1.097 64 F CA 1.662 59.635 58.000 -0.045 0.000 1.264 64 F CB -0.251 38.722 39.000 -0.045 0.000 1.001 64 F HN 0.165 nan 8.300 nan 0.000 0.479 65 D N 0.240 120.575 120.400 -0.109 0.000 2.309 65 D HA -0.115 4.525 4.640 0.000 0.000 0.212 65 D C 1.550 177.701 176.300 -0.248 0.000 0.968 65 D CA 1.029 54.914 54.000 -0.190 0.000 0.882 65 D CB -0.252 40.517 40.800 -0.052 0.000 0.918 65 D HN 0.433 nan 8.370 nan 0.000 0.503 66 R N 0.001 120.328 120.500 -0.288 0.000 2.577 66 R HA 0.194 4.535 4.340 0.000 0.000 0.344 66 R C 1.233 177.323 176.300 -0.350 0.000 1.037 66 R CA -0.124 55.801 56.100 -0.292 0.000 1.102 66 R CB 0.589 30.718 30.300 -0.285 0.000 1.313 66 R HN 0.133 nan 8.270 nan 0.000 0.561 67 E N 0.919 120.889 120.200 -0.384 0.000 2.106 67 E HA -0.068 4.282 4.350 0.000 0.000 0.192 67 E C 0.260 176.690 176.600 -0.284 0.000 0.984 67 E CA 0.871 57.050 56.400 -0.367 0.000 0.806 67 E CB 0.252 29.739 29.700 -0.353 0.000 0.750 67 E HN 0.102 nan 8.360 nan 0.000 0.458 68 R N 1.355 121.734 120.500 -0.201 0.000 2.441 68 R HA 0.329 4.669 4.340 0.000 0.000 0.284 68 R C 0.479 176.774 176.300 -0.009 0.000 1.070 68 R CA -0.128 55.928 56.100 -0.073 0.000 1.047 68 R CB 0.495 30.748 30.300 -0.078 0.000 1.016 68 R HN 0.174 nan 8.270 nan 0.000 0.477 69 I N -1.030 119.594 120.570 0.089 0.000 2.957 69 I HA 0.593 4.763 4.170 0.000 0.000 0.310 69 I C -2.287 173.853 176.117 0.038 0.000 1.063 69 I CA -3.034 58.303 61.300 0.062 0.000 1.033 69 I CB 1.781 39.852 38.000 0.118 0.000 1.230 69 I HN 0.236 nan 8.210 nan 0.000 0.447 70 P HA 0.109 nan 4.420 nan 0.000 0.268 70 P C -0.995 176.328 177.300 0.039 0.000 1.205 70 P CA -0.101 63.007 63.100 0.013 0.000 0.771 70 P CB 0.432 32.123 31.700 -0.015 0.000 0.858 71 E N 2.390 122.626 120.200 0.060 0.000 2.345 71 E HA 0.239 4.589 4.350 0.000 0.000 0.259 71 E C -0.458 176.184 176.600 0.070 0.000 1.117 71 E CA -0.920 55.523 56.400 0.071 0.000 0.913 71 E CB 0.642 30.389 29.700 0.078 0.000 1.057 71 E HN 0.245 nan 8.360 nan 0.000 0.432 72 R N 0.671 121.218 120.500 0.078 0.000 2.638 72 R HA -0.051 4.289 4.340 0.000 0.000 0.268 72 R C 1.037 177.380 176.300 0.072 0.000 1.006 72 R CA 0.077 56.223 56.100 0.078 0.000 1.088 72 R CB 0.542 30.910 30.300 0.114 0.000 0.950 72 R HN 0.543 nan 8.270 nan 0.000 0.419 73 V N 3.722 123.667 119.914 0.050 0.000 2.490 73 V HA -0.114 4.006 4.120 0.000 0.000 0.250 73 V C 0.499 176.627 176.094 0.057 0.000 1.061 73 V CA 1.716 64.042 62.300 0.043 0.000 1.064 73 V CB 0.213 32.047 31.823 0.018 0.000 0.670 73 V HN 0.540 nan 8.190 nan 0.000 0.461 74 V N -4.148 115.833 119.914 0.112 0.000 3.049 74 V HA 0.588 4.708 4.120 0.000 0.000 0.309 74 V C 0.066 176.337 176.094 0.295 0.000 1.148 74 V CA -0.701 61.697 62.300 0.164 0.000 0.990 74 V CB 1.509 33.498 31.823 0.276 0.000 1.039 74 V HN 0.444 nan 8.190 nan 0.000 0.430 75 H N 0.565 119.694 119.070 0.098 0.000 2.903 75 H HA -0.211 4.345 4.556 0.000 0.000 0.285 75 H C 1.493 176.883 175.328 0.104 0.000 1.231 75 H CA 0.748 56.865 56.048 0.115 0.000 1.135 75 H CB -1.173 28.671 29.762 0.136 0.000 1.328 75 H HN 1.213 nan 8.280 nan 0.000 0.388 76 A N 0.628 123.543 122.820 0.158 0.000 1.902 76 A HA -0.111 4.209 4.320 0.000 0.000 0.217 76 A C 1.559 179.233 177.584 0.151 0.000 1.181 76 A CA 1.554 53.672 52.037 0.135 0.000 0.623 76 A CB 0.002 19.058 19.000 0.093 0.000 0.818 76 A HN 0.207 nan 8.150 nan 0.000 0.443 77 K N 0.395 120.879 120.400 0.140 0.000 2.284 77 K HA 0.501 4.821 4.320 0.000 0.000 0.287 77 K C -0.019 176.703 176.600 0.203 0.000 1.081 77 K CA 0.667 57.049 56.287 0.159 0.000 0.910 77 K CB 0.310 32.883 32.500 0.121 0.000 1.088 77 K HN 0.349 nan 8.250 nan 0.000 0.478 78 G N 1.290 110.240 108.800 0.249 0.000 2.687 78 G HA2 0.768 4.729 3.960 0.000 0.000 0.291 78 G HA3 0.768 4.729 3.960 0.000 0.000 0.291 78 G C -1.704 173.397 174.900 0.335 0.000 1.420 78 G CA -0.489 44.764 45.100 0.256 0.000 0.796 78 G HN 0.691 nan 8.290 nan 0.000 0.485 79 A N -1.446 121.533 122.820 0.265 0.000 2.454 79 A HA 0.989 5.309 4.320 0.000 0.000 0.302 79 A C -0.042 177.642 177.584 0.168 0.000 1.079 79 A CA -0.054 52.184 52.037 0.335 0.000 0.731 79 A CB 1.918 21.165 19.000 0.412 0.000 1.299 79 A HN 1.995 nan 8.150 nan 0.000 0.413 80 G N -0.932 107.954 108.800 0.143 0.000 2.619 80 G HA2 0.890 4.850 3.960 0.000 0.000 0.296 80 G HA3 0.890 4.850 3.960 0.000 0.000 0.296 80 G C -0.693 174.178 174.900 -0.048 0.000 1.334 80 G CA 0.040 45.093 45.100 -0.079 0.000 0.934 80 G HN 1.945 nan 8.290 nan 0.000 0.476 81 A N -0.332 122.290 122.820 -0.330 0.000 2.581 81 A HA 0.902 5.222 4.320 0.000 0.000 0.290 81 A C -2.001 175.181 177.584 -0.672 0.000 1.119 81 A CA -0.716 51.196 52.037 -0.208 0.000 0.670 81 A CB 1.110 20.136 19.000 0.044 0.000 1.280 81 A HN 0.804 nan 8.150 nan 0.000 0.425 82 F N -1.026 118.937 119.950 0.020 0.000 2.613 82 F HA 0.838 5.365 4.527 0.000 0.000 0.314 82 F C 0.870 176.671 175.800 0.002 0.000 1.075 82 F CA 0.413 58.421 58.000 0.013 0.000 0.945 82 F CB 2.522 41.541 39.000 0.030 0.000 1.310 82 F HN 1.183 nan 8.300 nan 0.000 0.467 83 G N 0.252 109.159 108.800 0.178 0.000 2.637 83 G HA2 0.463 4.423 3.960 0.000 0.000 0.112 83 G HA3 0.463 4.423 3.960 0.000 0.000 0.112 83 G C -2.045 172.971 174.900 0.193 0.000 1.181 83 G CA -0.189 44.979 45.100 0.113 0.000 1.150 83 G HN 0.852 nan 8.290 nan 0.000 0.561 84 Y N -1.607 118.719 120.300 0.044 0.000 2.670 84 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 84 Y C -1.777 174.180 175.900 0.095 0.000 1.185 84 Y CA -2.086 56.050 58.100 0.061 0.000 1.053 84 Y CB 1.635 40.124 38.460 0.050 0.000 1.298 84 Y HN 0.781 nan 8.280 nan 0.000 0.459 85 F N 1.885 121.916 119.950 0.135 0.000 2.482 85 F HA 0.639 5.166 4.527 0.000 0.000 0.331 85 F C -0.889 175.064 175.800 0.255 0.000 1.115 85 F CA -0.836 57.209 58.000 0.075 0.000 0.955 85 F CB 1.808 40.853 39.000 0.075 0.000 1.136 85 F HN 0.761 nan 8.300 nan 0.000 0.452 86 E N 5.372 125.251 120.200 -0.535 0.000 2.224 86 E HA 0.503 4.853 4.350 0.000 0.000 0.265 86 E C -1.583 174.618 176.600 -0.665 0.000 0.878 86 E CA -0.914 55.255 56.400 -0.385 0.000 0.759 86 E CB 1.980 31.704 29.700 0.041 0.000 1.164 86 E HN 0.557 nan 8.360 nan 0.000 0.414 87 V N 3.923 123.570 119.914 -0.445 0.000 2.555 87 V HA 0.079 4.199 4.120 0.000 0.000 0.286 87 V C 1.228 177.300 176.094 -0.037 0.000 1.044 87 V CA 0.704 62.900 62.300 -0.175 0.000 1.026 87 V CB 0.988 32.844 31.823 0.055 0.000 0.981 87 V HN 0.964 nan 8.190 nan 0.000 0.480 88 T N 0.132 114.725 114.554 0.066 0.000 2.959 88 T HA 0.273 4.623 4.350 0.000 0.000 0.254 88 T C 0.351 174.998 174.700 -0.088 0.000 1.003 88 T CA 0.083 62.207 62.100 0.039 0.000 0.950 88 T CB 0.103 69.053 68.868 0.136 0.000 1.090 88 T HN 0.666 nan 8.240 nan 0.000 0.503 89 H N 0.245 119.361 119.070 0.078 0.000 2.946 89 H HA 0.648 5.204 4.556 0.000 0.000 0.365 89 H C -1.547 173.835 175.328 0.090 0.000 1.197 89 H CA -0.949 55.149 56.048 0.083 0.000 1.131 89 H CB 1.428 31.245 29.762 0.092 0.000 1.849 89 H HN -0.012 nan 8.280 nan 0.000 0.555 90 D N 1.932 122.446 120.400 0.191 0.000 2.380 90 D HA 0.120 4.761 4.640 0.000 0.000 0.230 90 D C 0.369 176.724 176.300 0.092 0.000 1.154 90 D CA -0.282 53.788 54.000 0.116 0.000 0.859 90 D CB 0.405 41.247 40.800 0.069 0.000 1.045 90 D HN 0.627 nan 8.370 nan 0.000 0.495 91 I N 1.011 121.625 120.570 0.074 0.000 3.856 91 I HA 0.159 4.329 4.170 0.000 0.000 0.330 91 I C 1.370 177.488 176.117 0.002 0.000 1.546 91 I CA -0.430 60.908 61.300 0.064 0.000 1.132 91 I CB 0.238 38.298 38.000 0.099 0.000 1.157 91 I HN 0.127 nan 8.210 nan 0.000 0.440 92 T N -0.990 113.555 114.554 -0.015 0.000 3.025 92 T HA -0.123 4.227 4.350 0.000 0.000 0.270 92 T C 1.579 176.226 174.700 -0.089 0.000 1.126 92 T CA 1.341 63.428 62.100 -0.021 0.000 1.105 92 T CB -0.423 68.428 68.868 -0.029 0.000 0.884 92 T HN 0.720 nan 8.240 nan 0.000 0.522 93 K N -0.307 119.960 120.400 -0.222 0.000 2.366 93 K HA 0.005 4.325 4.320 0.000 0.000 0.198 93 K C 1.291 177.689 176.600 -0.337 0.000 1.044 93 K CA 0.744 56.830 56.287 -0.334 0.000 0.973 93 K CB -0.327 31.868 32.500 -0.508 0.000 0.767 93 K HN 0.519 nan 8.250 nan 0.000 0.475 94 Y N 0.331 120.617 120.300 -0.023 0.000 2.539 94 Y HA 0.188 4.738 4.550 0.000 0.000 0.284 94 Y C 1.014 176.896 175.900 -0.030 0.000 1.134 94 Y CA -0.553 57.529 58.100 -0.031 0.000 1.251 94 Y CB 1.094 39.536 38.460 -0.030 0.000 1.260 94 Y HN -0.022 nan 8.280 nan 0.000 0.528 95 S N 0.266 116.050 115.700 0.141 0.000 2.547 95 S HA 0.260 4.730 4.470 0.000 0.000 0.281 95 S C 0.027 174.689 174.600 0.104 0.000 1.118 95 S CA -0.895 57.377 58.200 0.120 0.000 0.947 95 S CB 1.153 64.468 63.200 0.192 0.000 1.053 95 S HN 0.368 nan 8.310 nan 0.000 0.482 96 K N 2.579 123.010 120.400 0.052 0.000 2.404 96 K HA 0.445 4.765 4.320 0.000 0.000 0.194 96 K C 0.644 177.244 176.600 -0.000 0.000 1.023 96 K CA 0.035 56.332 56.287 0.017 0.000 1.094 96 K CB 0.018 32.511 32.500 -0.011 0.000 0.841 96 K HN 0.513 nan 8.250 nan 0.000 0.523 97 A N 2.384 125.208 122.820 0.007 0.000 2.567 97 A HA -0.012 4.309 4.320 0.000 0.000 0.240 97 A C 0.645 178.142 177.584 -0.144 0.000 1.053 97 A CA -0.037 51.915 52.037 -0.142 0.000 0.755 97 A CB 0.223 19.018 19.000 -0.342 0.000 0.978 97 A HN 0.392 nan 8.150 nan 0.000 0.507 98 K N 2.190 122.491 120.400 -0.164 0.000 2.152 98 K HA -0.128 4.192 4.320 0.000 0.000 0.206 98 K C 1.673 178.196 176.600 -0.128 0.000 1.048 98 K CA 1.306 57.524 56.287 -0.115 0.000 0.933 98 K CB -0.274 32.173 32.500 -0.089 0.000 0.721 98 K HN 0.569 nan 8.250 nan 0.000 0.447 99 V N 0.746 120.488 119.914 -0.287 0.000 2.688 99 V HA -0.197 3.923 4.120 0.000 0.000 0.256 99 V C 0.897 176.904 176.094 -0.146 0.000 1.084 99 V CA 1.659 63.790 62.300 -0.283 0.000 1.103 99 V CB -0.307 31.174 31.823 -0.570 0.000 0.688 99 V HN 0.183 nan 8.190 nan 0.000 0.480 100 F N 0.271 120.255 119.950 0.058 0.000 2.682 100 F HA 0.232 4.759 4.527 0.000 0.000 0.308 100 F C 2.051 177.865 175.800 0.024 0.000 1.093 100 F CA 0.043 58.104 58.000 0.102 0.000 1.244 100 F CB -0.520 38.530 39.000 0.084 0.000 1.052 100 F HN 0.356 nan 8.300 nan 0.000 0.573 101 E N 0.345 120.600 120.200 0.092 0.000 2.187 101 E HA -0.213 4.137 4.350 0.000 0.000 0.199 101 E C -0.222 176.205 176.600 -0.288 0.000 1.004 101 E CA 1.616 57.950 56.400 -0.109 0.000 0.813 101 E CB -0.383 29.208 29.700 -0.182 0.000 0.736 101 E HN 0.468 nan 8.360 nan 0.000 0.468 102 H N -1.101 118.021 119.070 0.088 0.000 2.894 102 H HA 0.415 4.972 4.556 0.000 0.000 0.367 102 H C -0.875 174.484 175.328 0.053 0.000 1.144 102 H CA -0.990 55.092 56.048 0.056 0.000 1.180 102 H CB 1.776 31.555 29.762 0.028 0.000 1.758 102 H HN -0.044 nan 8.280 nan 0.000 0.541 103 I N 2.213 122.895 120.570 0.186 0.000 2.556 103 I HA 0.121 4.291 4.170 0.000 0.000 0.284 103 I C 1.171 177.319 176.117 0.052 0.000 1.114 103 I CA 1.255 62.608 61.300 0.088 0.000 1.418 103 I CB 0.576 38.600 38.000 0.040 0.000 1.394 103 I HN 1.092 nan 8.210 nan 0.000 0.552 104 G N 4.742 113.551 108.800 0.015 0.000 2.195 104 G HA2 -0.264 3.696 3.960 0.000 0.000 0.224 104 G HA3 -0.264 3.696 3.960 0.000 0.000 0.224 104 G C 0.393 175.287 174.900 -0.010 0.000 0.990 104 G CA -0.244 44.850 45.100 -0.009 0.000 0.639 104 G HN 0.620 nan 8.290 nan 0.000 0.514 105 K N 1.504 121.919 120.400 0.025 0.000 2.383 105 K HA 0.412 4.732 4.320 0.000 0.000 0.286 105 K C 0.128 176.733 176.600 0.009 0.000 1.051 105 K CA -0.063 56.246 56.287 0.036 0.000 0.974 105 K CB 0.173 32.732 32.500 0.098 0.000 0.968 105 K HN 0.257 nan 8.250 nan 0.000 0.475 106 K N 2.673 123.077 120.400 0.006 0.000 2.138 106 K HA 0.265 4.585 4.320 0.000 0.000 0.263 106 K C -0.877 175.789 176.600 0.111 0.000 0.965 106 K CA -0.679 55.631 56.287 0.038 0.000 0.868 106 K CB 1.994 34.443 32.500 -0.084 0.000 1.083 106 K HN 0.479 nan 8.250 nan 0.000 0.443 107 T N 3.803 118.495 114.554 0.230 0.000 2.841 107 T HA 0.305 4.655 4.350 0.000 0.000 0.285 107 T C -2.658 172.208 174.700 0.276 0.000 0.991 107 T CA -1.768 60.481 62.100 0.248 0.000 0.966 107 T CB 1.741 70.811 68.868 0.336 0.000 0.962 107 T HN 0.252 nan 8.240 nan 0.000 0.438 108 P HA 0.290 nan 4.420 nan 0.000 0.266 108 P C -0.563 176.931 177.300 0.323 0.000 1.195 108 P CA -0.286 62.994 63.100 0.300 0.000 0.768 108 P CB 0.297 32.170 31.700 0.287 0.000 0.838 109 I N -1.010 119.688 120.570 0.214 0.000 2.934 109 I HA 0.911 5.081 4.170 0.000 0.000 0.306 109 I C -1.253 174.916 176.117 0.085 0.000 1.110 109 I CA -1.533 59.732 61.300 -0.057 0.000 1.019 109 I CB 2.654 40.395 38.000 -0.431 0.000 1.227 109 I HN 0.221 nan 8.210 nan 0.000 0.434 110 A N 3.987 126.745 122.820 -0.104 0.000 2.371 110 A HA 0.867 5.187 4.320 0.000 0.000 0.311 110 A C -1.107 176.284 177.584 -0.322 0.000 1.068 110 A CA -0.615 51.319 52.037 -0.171 0.000 0.744 110 A CB 1.822 20.875 19.000 0.088 0.000 1.239 110 A HN 0.582 nan 8.150 nan 0.000 0.435 111 V N 1.714 121.321 119.914 -0.511 0.000 2.925 111 V HA 0.709 4.829 4.120 0.000 0.000 0.311 111 V C -0.218 175.541 176.094 -0.559 0.000 1.104 111 V CA -0.664 61.310 62.300 -0.543 0.000 0.954 111 V CB 2.152 33.569 31.823 -0.676 0.000 1.022 111 V HN 0.974 nan 8.190 nan 0.000 0.427 112 R N 2.593 122.729 120.500 -0.605 0.000 2.538 112 R HA 0.628 4.968 4.340 0.000 0.000 0.292 112 R C -1.914 174.023 176.300 -0.604 0.000 1.008 112 R CA -0.404 55.427 56.100 -0.448 0.000 0.896 112 R CB 1.415 31.679 30.300 -0.060 0.000 1.187 112 R HN 0.563 nan 8.270 nan 0.000 0.440 113 F N 1.779 121.516 119.950 -0.355 0.000 2.432 113 F HA 0.608 5.136 4.527 0.000 0.000 0.329 113 F C 0.486 176.123 175.800 -0.272 0.000 1.076 113 F CA -0.216 57.483 58.000 -0.500 0.000 1.018 113 F CB 2.188 40.479 39.000 -1.181 0.000 1.201 113 F HN 0.628 nan 8.300 nan 0.000 0.489 114 S N -1.132 114.645 115.700 0.128 0.000 2.615 114 S HA 0.571 5.041 4.470 0.000 0.000 0.268 114 S C -0.681 174.073 174.600 0.257 0.000 1.146 114 S CA -0.853 57.484 58.200 0.229 0.000 0.818 114 S CB 1.162 64.527 63.200 0.276 0.000 1.111 114 S HN 0.758 nan 8.310 nan 0.000 0.465 115 T N -1.303 113.362 114.554 0.184 0.000 2.891 115 T HA 0.737 5.087 4.350 0.000 0.000 0.294 115 T C 0.846 175.490 174.700 -0.093 0.000 1.065 115 T CA 0.008 62.162 62.100 0.090 0.000 0.936 115 T CB 0.316 69.230 68.868 0.076 0.000 1.415 115 T HN 0.726 nan 8.240 nan 0.000 0.572 116 V N -0.267 119.550 119.914 -0.163 0.000 3.001 116 V HA 0.337 4.457 4.120 0.000 0.000 0.228 116 V C 2.845 178.819 176.094 -0.201 0.000 1.204 116 V CA 0.701 62.787 62.300 -0.357 0.000 1.247 116 V CB -0.974 30.684 31.823 -0.276 0.000 1.093 116 V HN 1.002 nan 8.190 nan 0.000 0.504 117 A N 0.705 123.428 122.820 -0.162 0.000 1.897 117 A HA 0.230 4.550 4.320 0.000 0.000 0.215 117 A C 1.640 179.157 177.584 -0.112 0.000 1.181 117 A CA 1.210 53.145 52.037 -0.169 0.000 0.620 117 A CB -1.124 17.748 19.000 -0.213 0.000 0.821 117 A HN 0.600 nan 8.150 nan 0.000 0.443 118 G N 0.253 109.010 108.800 -0.072 0.000 2.484 118 G HA2 0.385 4.345 3.960 0.000 0.000 0.235 118 G HA3 0.385 4.345 3.960 0.000 0.000 0.235 118 G C -0.212 174.681 174.900 -0.012 0.000 1.282 118 G CA -0.189 44.887 45.100 -0.039 0.000 0.857 118 G HN 0.475 nan 8.290 nan 0.000 0.571 119 E N 0.091 120.287 120.200 -0.006 0.000 2.622 119 E HA 0.362 4.712 4.350 0.000 0.000 0.255 119 E C 0.489 177.116 176.600 0.044 0.000 1.313 119 E CA -0.301 56.111 56.400 0.020 0.000 1.011 119 E CB 0.413 30.124 29.700 0.018 0.000 1.173 119 E HN 0.319 nan 8.360 nan 0.000 0.601 120 S N 0.155 115.890 115.700 0.059 0.000 2.488 120 S HA 0.413 4.883 4.470 0.000 0.000 0.278 120 S C 0.885 175.515 174.600 0.050 0.000 1.259 120 S CA 0.491 58.734 58.200 0.071 0.000 1.061 120 S CB 0.232 63.483 63.200 0.085 0.000 0.910 120 S HN 0.753 nan 8.310 nan 0.000 0.491 121 G N 2.568 111.395 108.800 0.045 0.000 2.316 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.203 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.203 121 G C 0.309 175.227 174.900 0.029 0.000 0.999 121 G CA -0.095 45.023 45.100 0.031 0.000 0.649 121 G HN 1.011 nan 8.290 nan 0.000 0.489 122 S N 0.671 116.390 115.700 0.032 0.000 2.608 122 S HA 0.739 5.209 4.470 0.000 0.000 0.261 122 S C 0.718 175.341 174.600 0.038 0.000 1.314 122 S CA 0.576 58.792 58.200 0.026 0.000 0.992 122 S CB 1.627 64.837 63.200 0.016 0.000 0.935 122 S HN 1.911 nan 8.310 nan 0.000 0.564 123 A N 0.609 123.448 122.820 0.031 0.000 2.340 123 A HA 0.395 4.716 4.320 0.000 0.000 0.268 123 A C 0.627 178.245 177.584 0.056 0.000 1.100 123 A CA -0.574 51.487 52.037 0.040 0.000 0.803 123 A CB -0.076 18.937 19.000 0.022 0.000 1.043 123 A HN 0.872 nan 8.150 nan 0.000 0.488 124 D N 0.449 120.895 120.400 0.077 0.000 2.137 124 D HA -0.048 4.592 4.640 0.000 0.000 0.202 124 D C 1.419 177.761 176.300 0.070 0.000 0.970 124 D CA 2.153 56.214 54.000 0.101 0.000 0.837 124 D CB -0.282 40.597 40.800 0.131 0.000 0.981 124 D HN 0.669 nan 8.370 nan 0.000 0.475 125 T N 0.093 114.666 114.554 0.031 0.000 4.309 125 T HA 0.354 4.704 4.350 0.000 0.000 0.242 125 T C 0.300 174.990 174.700 -0.017 0.000 1.142 125 T CA -0.571 61.517 62.100 -0.021 0.000 1.042 125 T CB -1.025 67.763 68.868 -0.134 0.000 1.366 125 T HN -0.059 nan 8.240 nan 0.000 0.942 126 V N -1.209 118.709 119.914 0.007 0.000 3.001 126 V HA 0.646 4.767 4.120 0.000 0.000 0.314 126 V C 0.093 176.186 176.094 -0.002 0.000 1.099 126 V CA -1.909 60.392 62.300 0.000 0.000 0.989 126 V CB 1.842 33.666 31.823 0.002 0.000 1.040 126 V HN 0.535 nan 8.190 nan 0.000 0.434 127 R N 1.715 122.200 120.500 -0.024 0.000 2.449 127 R HA 0.481 4.821 4.340 0.000 0.000 0.296 127 R C -1.055 175.210 176.300 -0.057 0.000 1.047 127 R CA 0.533 56.597 56.100 -0.060 0.000 1.018 127 R CB 0.010 30.228 30.300 -0.136 0.000 0.962 127 R HN 1.016 nan 8.270 nan 0.000 0.428 128 D N 3.611 124.003 120.400 -0.013 0.000 2.951 128 D HA 0.157 4.797 4.640 0.000 0.000 0.262 128 D C -2.804 173.557 176.300 0.102 0.000 1.110 128 D CA -0.731 53.289 54.000 0.034 0.000 0.724 128 D CB 1.575 42.385 40.800 0.016 0.000 1.516 128 D HN 0.237 nan 8.370 nan 0.000 0.447 129 P HA 0.332 nan 4.420 nan 0.000 0.274 129 P C -0.634 176.795 177.300 0.214 0.000 1.260 129 P CA -0.495 62.734 63.100 0.215 0.000 0.793 129 P CB 0.637 32.526 31.700 0.315 0.000 1.048 130 R N -0.345 120.311 120.500 0.260 0.000 2.599 130 R HA 0.538 4.878 4.340 0.000 0.000 0.295 130 R C 0.271 176.785 176.300 0.358 0.000 0.963 130 R CA -0.638 55.635 56.100 0.288 0.000 0.883 130 R CB 1.856 32.325 30.300 0.281 0.000 1.171 130 R HN 0.617 nan 8.270 nan 0.000 0.450 131 G N 1.252 110.290 108.800 0.395 0.000 2.415 131 G HA2 0.415 4.375 3.960 0.000 0.000 0.269 131 G HA3 0.415 4.375 3.960 0.000 0.000 0.269 131 G C -1.053 173.982 174.900 0.224 0.000 1.209 131 G CA -0.006 45.294 45.100 0.333 0.000 0.835 131 G HN 0.381 nan 8.290 nan 0.000 0.534 132 F N 2.371 122.277 119.950 -0.075 0.000 2.971 132 F HA 0.590 5.118 4.527 0.000 0.000 0.373 132 F C 0.111 175.678 175.800 -0.388 0.000 1.288 132 F CA -1.851 56.027 58.000 -0.203 0.000 1.204 132 F CB 0.619 39.616 39.000 -0.005 0.000 1.852 132 F HN 0.650 nan 8.300 nan 0.000 0.624 133 A N 3.219 125.801 122.820 -0.397 0.000 2.309 133 A HA 0.767 5.087 4.320 0.000 0.000 0.298 133 A C -1.107 175.901 177.584 -0.960 0.000 1.165 133 A CA -0.419 51.087 52.037 -0.886 0.000 0.821 133 A CB 0.899 18.907 19.000 -1.654 0.000 1.102 133 A HN 0.311 nan 8.150 nan 0.000 0.500 134 V N 2.817 122.243 119.914 -0.813 0.000 2.487 134 V HA 0.422 4.542 4.120 0.000 0.000 0.298 134 V C 0.011 175.755 176.094 -0.583 0.000 1.028 134 V CA -0.717 61.128 62.300 -0.759 0.000 0.860 134 V CB 1.609 32.815 31.823 -1.028 0.000 0.991 134 V HN 0.919 nan 8.190 nan 0.000 0.427 135 K N 4.228 124.375 120.400 -0.421 0.000 2.293 135 K HA 0.570 4.890 4.320 0.000 0.000 0.267 135 K C -1.616 174.571 176.600 -0.689 0.000 1.010 135 K CA -0.462 55.586 56.287 -0.399 0.000 0.875 135 K CB 0.724 33.003 32.500 -0.368 0.000 1.106 135 K HN 0.479 nan 8.250 nan 0.000 0.450 136 F N 4.395 124.017 119.950 -0.546 0.000 2.361 136 F HA 0.253 4.780 4.527 0.000 0.000 0.364 136 F C -0.463 175.150 175.800 -0.311 0.000 1.120 136 F CA -0.682 57.092 58.000 -0.377 0.000 1.102 136 F CB 0.621 39.452 39.000 -0.281 0.000 1.183 136 F HN 0.426 nan 8.300 nan 0.000 0.476 137 Y N 1.810 122.123 120.300 0.021 0.000 2.568 137 Y HA 0.205 4.755 4.550 0.000 0.000 0.338 137 Y C 1.160 176.996 175.900 -0.107 0.000 1.245 137 Y CA -0.772 57.259 58.100 -0.115 0.000 1.667 137 Y CB -0.511 37.751 38.460 -0.329 0.000 1.568 137 Y HN 0.557 nan 8.280 nan 0.000 0.471 138 T N -2.411 112.173 114.554 0.051 0.000 2.824 138 T HA 0.200 4.550 4.350 0.000 0.000 0.277 138 T C 1.009 175.686 174.700 -0.038 0.000 0.975 138 T CA -0.694 61.408 62.100 0.005 0.000 0.966 138 T CB 1.119 69.967 68.868 -0.033 0.000 1.054 138 T HN 0.501 nan 8.240 nan 0.000 0.533 139 E N -0.132 120.040 120.200 -0.046 0.000 2.274 139 E HA 0.033 4.383 4.350 0.000 0.000 0.194 139 E C 0.639 177.208 176.600 -0.051 0.000 0.996 139 E CA 0.617 56.987 56.400 -0.050 0.000 0.840 139 E CB -0.003 29.673 29.700 -0.039 0.000 0.772 139 E HN 0.554 nan 8.360 nan 0.000 0.491 140 D N 0.260 120.624 120.400 -0.061 0.000 2.561 140 D HA 0.259 4.899 4.640 0.000 0.000 0.232 140 D C 0.321 176.589 176.300 -0.054 0.000 1.198 140 D CA 0.551 54.513 54.000 -0.063 0.000 0.826 140 D CB 0.143 40.891 40.800 -0.087 0.000 0.992 140 D HN 0.179 nan 8.370 nan 0.000 0.490 141 G N 0.722 109.498 108.800 -0.041 0.000 2.710 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.668 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.668 141 G C -0.334 174.562 174.900 -0.006 0.000 1.320 141 G CA -1.040 44.046 45.100 -0.023 0.000 0.860 141 G HN 0.160 nan 8.290 nan 0.000 0.538 142 N N -0.487 118.215 118.700 0.003 0.000 2.530 142 N HA 0.449 5.189 4.740 0.000 0.000 0.273 142 N C -0.597 174.958 175.510 0.074 0.000 1.173 142 N CA 0.048 53.097 53.050 -0.002 0.000 0.967 142 N CB 1.010 39.462 38.487 -0.059 0.000 1.109 142 N HN 0.667 nan 8.380 nan 0.000 0.453 143 W N 2.714 123.928 121.300 -0.142 0.000 2.411 143 W HA 0.350 5.010 4.660 0.000 0.000 0.317 143 W C -1.400 175.076 176.519 -0.072 0.000 1.030 143 W CA -0.943 56.293 57.345 -0.180 0.000 1.239 143 W CB 0.578 29.806 29.460 -0.386 0.000 1.304 143 W HN 0.317 nan 8.180 nan 0.000 0.437 144 D N 6.021 126.346 120.400 -0.126 0.000 2.392 144 D HA 0.180 4.820 4.640 0.000 0.000 0.228 144 D C -0.936 175.096 176.300 -0.446 0.000 1.074 144 D CA -0.382 53.478 54.000 -0.233 0.000 0.838 144 D CB 1.813 42.609 40.800 -0.008 0.000 1.067 144 D HN 0.340 nan 8.370 nan 0.000 0.511 145 L N 4.118 124.936 121.223 -0.675 0.000 2.287 145 L HA 0.240 4.580 4.340 0.000 0.000 0.280 145 L C -0.854 175.766 176.870 -0.416 0.000 1.055 145 L CA -0.615 53.850 54.840 -0.625 0.000 0.863 145 L CB 1.010 42.541 42.059 -0.881 0.000 1.245 145 L HN 0.075 nan 8.230 nan 0.000 0.432 146 V N 5.840 125.586 119.914 -0.281 0.000 2.267 146 V HA 0.536 4.656 4.120 0.000 0.000 0.254 146 V C 1.062 177.071 176.094 -0.142 0.000 1.144 146 V CA -0.047 62.080 62.300 -0.287 0.000 0.992 146 V CB -0.245 31.393 31.823 -0.309 0.000 1.199 146 V HN 0.820 nan 8.190 nan 0.000 0.493 147 G N 2.953 111.684 108.800 -0.114 0.000 2.521 147 G HA2 0.554 4.514 3.960 0.000 0.000 0.323 147 G HA3 0.554 4.514 3.960 0.000 0.000 0.323 147 G C -0.604 174.324 174.900 0.048 0.000 1.211 147 G CA -0.576 44.516 45.100 -0.014 0.000 0.979 147 G HN 0.483 nan 8.290 nan 0.000 0.490 148 N N -1.583 117.176 118.700 0.098 0.000 2.545 148 N HA 0.179 4.919 4.740 0.000 0.000 0.289 148 N C 0.507 176.172 175.510 0.257 0.000 1.279 148 N CA -0.676 52.503 53.050 0.215 0.000 0.824 148 N CB 1.494 40.124 38.487 0.238 0.000 1.395 148 N HN 0.678 nan 8.380 nan 0.000 0.526 149 N N -1.845 117.043 118.700 0.314 0.000 2.362 149 N HA 0.009 4.749 4.740 0.000 0.000 0.211 149 N C -0.338 175.404 175.510 0.386 0.000 1.170 149 N CA -0.111 53.159 53.050 0.368 0.000 0.828 149 N CB 0.420 39.099 38.487 0.320 0.000 1.034 149 N HN 0.262 nan 8.380 nan 0.000 0.475 150 T N -0.208 114.485 114.554 0.233 0.000 2.903 150 T HA 0.335 4.685 4.350 0.000 0.000 0.299 150 T C -2.404 172.007 174.700 -0.483 0.000 1.093 150 T CA -2.003 60.027 62.100 -0.117 0.000 1.002 150 T CB 2.057 70.919 68.868 -0.011 0.000 1.127 150 T HN -0.133 nan 8.240 nan 0.000 0.488 151 P HA 0.228 nan 4.420 nan 0.000 0.245 151 P C 0.423 177.436 177.300 -0.478 0.000 1.206 151 P CA 0.180 62.813 63.100 -0.778 0.000 0.781 151 P CB -0.085 31.125 31.700 -0.817 0.000 0.994 152 I N -5.745 114.556 120.570 -0.448 0.000 3.516 152 I HA 0.681 4.851 4.170 0.000 0.000 0.302 152 I C -0.953 175.015 176.117 -0.248 0.000 1.143 152 I CA -1.620 59.427 61.300 -0.422 0.000 1.003 152 I CB 1.650 39.237 38.000 -0.687 0.000 1.347 152 I HN -0.296 nan 8.210 nan 0.000 0.486 153 F N -0.893 118.793 119.950 -0.440 0.000 2.715 153 F HA 0.483 5.010 4.527 0.000 0.000 0.318 153 F C -0.162 175.403 175.800 -0.392 0.000 1.141 153 F CA -0.722 57.059 58.000 -0.365 0.000 0.950 153 F CB 1.901 40.836 39.000 -0.109 0.000 1.374 153 F HN 0.405 nan 8.300 nan 0.000 0.477 154 F N 2.046 121.509 119.950 -0.812 0.000 2.234 154 F HA 0.045 4.572 4.527 0.000 0.000 0.299 154 F C 0.767 176.412 175.800 -0.258 0.000 1.087 154 F CA 0.911 58.545 58.000 -0.610 0.000 1.340 154 F CB -0.241 38.155 39.000 -1.006 0.000 1.031 154 F HN 0.104 nan 8.300 nan 0.000 0.500 155 I N -1.685 118.991 120.570 0.178 0.000 3.067 155 I HA 0.500 4.670 4.170 0.000 0.000 0.312 155 I C 0.591 176.840 176.117 0.221 0.000 1.073 155 I CA -1.131 60.296 61.300 0.211 0.000 1.016 155 I CB 2.260 40.439 38.000 0.297 0.000 1.227 155 I HN -0.048 nan 8.210 nan 0.000 0.456 156 R N -0.057 120.538 120.500 0.158 0.000 2.509 156 R HA 0.396 4.736 4.340 0.000 0.000 0.297 156 R C -0.661 175.714 176.300 0.125 0.000 0.951 156 R CA -0.322 55.854 56.100 0.127 0.000 1.103 156 R CB 0.422 30.772 30.300 0.082 0.000 1.283 156 R HN 0.704 nan 8.270 nan 0.000 0.534 157 D N 1.525 122.016 120.400 0.151 0.000 2.757 157 D HA 0.190 4.831 4.640 0.000 0.000 0.249 157 D C -1.921 174.482 176.300 0.172 0.000 1.168 157 D CA -2.175 51.904 54.000 0.133 0.000 0.870 157 D CB 2.678 43.549 40.800 0.117 0.000 1.411 157 D HN -0.173 nan 8.370 nan 0.000 0.525 158 P HA -0.088 nan 4.420 nan 0.000 0.219 158 P C 1.709 179.121 177.300 0.187 0.000 1.146 158 P CA 0.404 63.592 63.100 0.147 0.000 0.808 158 P CB 0.629 32.367 31.700 0.064 0.000 0.779 159 I N -1.108 119.549 120.570 0.145 0.000 3.083 159 I HA -0.117 4.053 4.170 0.000 0.000 0.273 159 I C 1.713 177.929 176.117 0.164 0.000 1.297 159 I CA 0.643 62.020 61.300 0.129 0.000 1.452 159 I CB -0.065 37.987 38.000 0.085 0.000 1.078 159 I HN -0.145 nan 8.210 nan 0.000 0.484 160 L N -1.102 120.259 121.223 0.229 0.000 2.585 160 L HA 0.030 4.370 4.340 0.000 0.000 0.226 160 L C 1.765 178.819 176.870 0.306 0.000 1.113 160 L CA 0.175 55.184 54.840 0.283 0.000 0.876 160 L CB -0.257 42.010 42.059 0.346 0.000 1.072 160 L HN 0.148 nan 8.230 nan 0.000 0.468 161 F N 1.993 122.047 119.950 0.173 0.000 2.095 161 F HA -0.152 4.375 4.527 0.000 0.000 0.298 161 F C -0.465 175.355 175.800 0.034 0.000 1.104 161 F CA 1.745 59.859 58.000 0.191 0.000 1.232 161 F CB -0.894 38.207 39.000 0.168 0.000 0.987 161 F HN 0.088 nan 8.300 nan 0.000 0.475 162 P HA -0.151 nan 4.420 nan 0.000 0.215 162 P C 1.814 178.730 177.300 -0.641 0.000 1.153 162 P CA 2.223 65.118 63.100 -0.342 0.000 0.853 162 P CB -0.048 31.512 31.700 -0.233 0.000 0.788 163 S N -1.283 114.195 115.700 -0.370 0.000 2.368 163 S HA -0.169 4.302 4.470 0.000 0.000 0.225 163 S C 1.652 175.869 174.600 -0.638 0.000 1.030 163 S CA 1.061 59.054 58.200 -0.345 0.000 0.999 163 S CB -1.236 61.941 63.200 -0.039 0.000 0.844 163 S HN 0.184 nan 8.310 nan 0.000 0.459 164 F N 2.230 121.634 119.950 -0.909 0.000 2.095 164 F HA -0.163 4.364 4.527 0.000 0.000 0.298 164 F C 1.889 177.165 175.800 -0.873 0.000 1.104 164 F CA 1.278 58.521 58.000 -1.261 0.000 1.232 164 F CB -0.134 38.445 39.000 -0.702 0.000 0.987 164 F HN 0.088 nan 8.300 nan 0.000 0.475 165 I N 0.549 120.496 120.570 -1.039 0.000 2.286 165 I HA -0.300 3.870 4.170 0.000 0.000 0.248 165 I C 2.368 178.131 176.117 -0.590 0.000 1.115 165 I CA 1.666 62.401 61.300 -0.943 0.000 1.392 165 I CB -1.842 35.724 38.000 -0.724 0.000 1.065 165 I HN 0.360 nan 8.210 nan 0.000 0.418 166 H N 0.510 119.257 119.070 -0.538 0.000 2.319 166 H HA -0.145 4.411 4.556 0.000 0.000 0.299 166 H C 2.468 177.533 175.328 -0.439 0.000 1.092 166 H CA 1.629 57.444 56.048 -0.389 0.000 1.302 166 H CB 0.169 29.767 29.762 -0.273 0.000 1.373 166 H HN 0.376 nan 8.280 nan 0.000 0.497 167 S N 0.498 115.937 115.700 -0.435 0.000 2.442 167 S HA -0.141 4.329 4.470 0.000 0.000 0.236 167 S C 1.837 176.097 174.600 -0.567 0.000 1.007 167 S CA 0.846 58.764 58.200 -0.471 0.000 0.965 167 S CB 0.036 62.903 63.200 -0.555 0.000 0.773 167 S HN 0.371 nan 8.310 nan 0.000 0.504 168 Q N 0.835 120.191 119.800 -0.739 0.000 2.389 168 Q HA 0.267 4.607 4.340 0.000 0.000 0.204 168 Q C 0.917 176.648 176.000 -0.448 0.000 0.944 168 Q CA 0.633 56.014 55.803 -0.704 0.000 0.908 168 Q CB 0.120 28.282 28.738 -0.959 0.000 1.002 168 Q HN 0.662 nan 8.270 nan 0.000 0.493 169 K N 0.218 120.392 120.400 -0.376 0.000 2.552 169 K HA 0.325 4.645 4.320 0.000 0.000 0.288 169 K C 0.243 176.697 176.600 -0.243 0.000 0.976 169 K CA -0.614 55.508 56.287 -0.276 0.000 1.407 169 K CB 0.464 32.823 32.500 -0.235 0.000 1.832 169 K HN -0.130 nan 8.250 nan 0.000 0.806 170 R N 1.286 121.640 120.500 -0.244 0.000 2.457 170 R HA 0.135 4.475 4.340 0.000 0.000 0.284 170 R C -0.257 175.940 176.300 -0.172 0.000 1.024 170 R CA -0.537 55.416 56.100 -0.245 0.000 1.025 170 R CB 0.536 30.578 30.300 -0.429 0.000 1.063 170 R HN 0.436 nan 8.270 nan 0.000 0.493 171 N N 2.681 121.308 118.700 -0.122 0.000 2.454 171 N HA -0.014 4.726 4.740 0.000 0.000 0.260 171 N C -1.441 174.041 175.510 -0.047 0.000 1.218 171 N CA -1.119 51.885 53.050 -0.077 0.000 0.904 171 N CB 0.764 39.224 38.487 -0.044 0.000 1.065 171 N HN 0.323 nan 8.380 nan 0.000 0.462 172 P HA -0.210 nan 4.420 nan 0.000 0.221 172 P C 0.539 177.833 177.300 -0.011 0.000 1.145 172 P CA 1.392 64.464 63.100 -0.048 0.000 0.795 172 P CB 0.296 31.949 31.700 -0.078 0.000 0.775 173 Q N 0.180 119.977 119.800 -0.005 0.000 2.387 173 Q HA -0.025 4.315 4.340 0.000 0.000 0.208 173 Q C 2.076 178.088 176.000 0.020 0.000 0.935 173 Q CA 1.462 57.266 55.803 0.001 0.000 0.891 173 Q CB -0.209 28.527 28.738 -0.004 0.000 1.007 173 Q HN 0.184 nan 8.270 nan 0.000 0.548 174 T N -3.172 111.398 114.554 0.026 0.000 3.067 174 T HA -0.032 4.318 4.350 0.000 0.000 0.261 174 T C 0.335 175.100 174.700 0.108 0.000 1.110 174 T CA 0.888 63.013 62.100 0.042 0.000 1.113 174 T CB -0.174 68.705 68.868 0.019 0.000 0.917 174 T HN 0.609 nan 8.240 nan 0.000 0.499 175 H N 0.023 119.067 119.070 -0.044 0.000 2.899 175 H HA -0.105 4.451 4.556 0.000 0.000 0.282 175 H C -0.760 174.543 175.328 -0.042 0.000 1.198 175 H CA 0.464 56.483 56.048 -0.047 0.000 1.140 175 H CB -2.237 27.502 29.762 -0.039 0.000 1.317 175 H HN 0.550 nan 8.280 nan 0.000 0.375 176 L N 0.450 121.640 121.223 -0.055 0.000 2.334 176 L HA 0.402 4.742 4.340 0.000 0.000 0.273 176 L C 0.572 177.383 176.870 -0.098 0.000 1.013 176 L CA -1.354 53.443 54.840 -0.073 0.000 0.816 176 L CB 1.290 43.334 42.059 -0.025 0.000 1.278 176 L HN -0.096 nan 8.230 nan 0.000 0.431 177 K N 1.668 122.012 120.400 -0.093 0.000 2.489 177 K HA 0.040 4.360 4.320 0.000 0.000 0.278 177 K C -0.670 175.897 176.600 -0.054 0.000 1.000 177 K CA 0.240 56.477 56.287 -0.083 0.000 1.012 177 K CB 0.373 32.847 32.500 -0.043 0.000 0.903 177 K HN 0.448 nan 8.250 nan 0.000 0.485 178 D N 3.888 124.250 120.400 -0.064 0.000 2.440 178 D HA 0.175 4.815 4.640 0.000 0.000 0.252 178 D C -1.764 174.522 176.300 -0.023 0.000 1.180 178 D CA -2.001 51.974 54.000 -0.042 0.000 0.894 178 D CB 1.481 42.249 40.800 -0.053 0.000 1.111 178 D HN 0.086 nan 8.370 nan 0.000 0.544 179 P HA -0.091 nan 4.420 nan 0.000 0.222 179 P C 0.673 178.060 177.300 0.144 0.000 1.147 179 P CA 0.635 63.789 63.100 0.091 0.000 0.790 179 P CB 0.831 32.510 31.700 -0.035 0.000 0.780 180 D N -0.675 119.763 120.400 0.063 0.000 2.117 180 D HA -0.071 4.569 4.640 0.000 0.000 0.198 180 D C 2.159 178.487 176.300 0.047 0.000 0.982 180 D CA 1.146 55.180 54.000 0.056 0.000 0.828 180 D CB -0.604 40.219 40.800 0.039 0.000 0.967 180 D HN 0.138 nan 8.370 nan 0.000 0.464 181 M N -0.349 119.248 119.600 -0.005 0.000 2.099 181 M HA -0.136 4.344 4.480 0.000 0.000 0.262 181 M C 2.227 178.444 176.300 -0.139 0.000 1.067 181 M CA 0.827 56.093 55.300 -0.056 0.000 1.124 181 M CB -0.105 32.431 32.600 -0.108 0.000 1.353 181 M HN -0.091 nan 8.290 nan 0.000 0.410 182 V N -0.941 118.836 119.914 -0.229 0.000 2.255 182 V HA -0.286 3.834 4.120 0.000 0.000 0.247 182 V C 1.725 177.474 176.094 -0.576 0.000 1.051 182 V CA 2.122 64.082 62.300 -0.567 0.000 1.018 182 V CB -0.756 30.753 31.823 -0.525 0.000 0.641 182 V HN 0.590 nan 8.190 nan 0.000 0.445 183 W N -0.276 121.022 121.300 -0.003 0.000 2.658 183 W HA 0.010 4.670 4.660 0.000 0.000 0.263 183 W C 2.235 178.802 176.519 0.081 0.000 1.274 183 W CA 0.758 58.183 57.345 0.133 0.000 1.343 183 W CB -0.236 29.306 29.460 0.137 0.000 1.106 183 W HN 0.285 nan 8.180 nan 0.000 0.615 184 D N -0.065 120.449 120.400 0.190 0.000 2.117 184 D HA -0.236 4.404 4.640 0.000 0.000 0.198 184 D C 1.831 178.227 176.300 0.160 0.000 0.982 184 D CA 1.216 55.297 54.000 0.136 0.000 0.828 184 D CB -0.426 40.443 40.800 0.115 0.000 0.967 184 D HN 0.110 nan 8.370 nan 0.000 0.464 185 F N -0.358 119.591 119.950 -0.001 0.000 2.084 185 F HA -0.116 4.411 4.527 0.000 0.000 0.296 185 F C 1.893 177.764 175.800 0.118 0.000 1.111 185 F CA 1.322 59.324 58.000 0.004 0.000 1.224 185 F CB -0.249 38.688 39.000 -0.105 0.000 0.991 185 F HN 0.013 nan 8.300 nan 0.000 0.471 186 W N 1.034 122.400 121.300 0.109 0.000 2.358 186 W HA -0.168 4.492 4.660 0.000 0.000 0.303 186 W C 3.070 179.570 176.519 -0.032 0.000 1.208 186 W CA 1.840 59.182 57.345 -0.004 0.000 1.274 186 W CB -1.638 27.781 29.460 -0.068 0.000 1.138 186 W HN 0.257 nan 8.180 nan 0.000 0.515 187 S N -0.763 115.107 115.700 0.284 0.000 2.428 187 S HA -0.108 4.362 4.470 0.000 0.000 0.230 187 S C 1.837 176.448 174.600 0.018 0.000 1.014 187 S CA 0.862 59.140 58.200 0.130 0.000 0.957 187 S CB -0.699 62.585 63.200 0.140 0.000 0.784 187 S HN 0.018 nan 8.310 nan 0.000 0.499 188 L N 0.955 122.171 121.223 -0.013 0.000 2.240 188 L HA 0.306 4.646 4.340 0.000 0.000 0.211 188 L C 0.889 177.672 176.870 -0.146 0.000 1.106 188 L CA 0.997 55.797 54.840 -0.067 0.000 0.793 188 L CB -0.472 41.545 42.059 -0.069 0.000 0.927 188 L HN 0.194 nan 8.230 nan 0.000 0.446 189 R N 0.264 120.628 120.500 -0.226 0.000 2.664 189 R HA 0.284 4.624 4.340 0.000 0.000 0.281 189 R C -1.867 174.351 176.300 -0.137 0.000 1.383 189 R CA -1.965 53.988 56.100 -0.245 0.000 1.563 189 R CB 0.069 30.060 30.300 -0.515 0.000 1.131 189 R HN 0.050 nan 8.270 nan 0.000 0.599 190 P HA -0.101 nan 4.420 nan 0.000 0.236 190 P C -0.002 177.229 177.300 -0.116 0.000 1.172 190 P CA 0.727 63.750 63.100 -0.127 0.000 0.759 190 P CB 0.519 32.145 31.700 -0.123 0.000 0.843 191 E N 0.659 120.807 120.200 -0.087 0.000 2.204 191 E HA -0.130 4.220 4.350 0.000 0.000 0.195 191 E C 2.140 178.682 176.600 -0.097 0.000 0.990 191 E CA 1.545 57.903 56.400 -0.071 0.000 0.821 191 E CB -0.957 28.723 29.700 -0.033 0.000 0.750 191 E HN 0.398 nan 8.360 nan 0.000 0.477 192 S N 0.604 116.244 115.700 -0.099 0.000 2.507 192 S HA -0.067 4.403 4.470 0.000 0.000 0.235 192 S C 1.847 176.308 174.600 -0.232 0.000 0.988 192 S CA 0.371 58.487 58.200 -0.139 0.000 0.944 192 S CB -0.448 62.693 63.200 -0.098 0.000 0.762 192 S HN 0.184 nan 8.310 nan 0.000 0.526 193 L N 0.668 121.777 121.223 -0.191 0.000 2.081 193 L HA -0.223 4.117 4.340 0.000 0.000 0.212 193 L C 2.835 179.678 176.870 -0.046 0.000 1.080 193 L CA 2.174 56.932 54.840 -0.136 0.000 0.754 193 L CB -0.788 41.190 42.059 -0.135 0.000 0.893 193 L HN 0.515 nan 8.230 nan 0.000 0.433 194 H N -0.893 118.015 119.070 -0.271 0.000 2.270 194 H HA -0.234 4.322 4.556 0.000 0.000 0.299 194 H C 2.421 177.327 175.328 -0.704 0.000 1.077 194 H CA 1.469 57.251 56.048 -0.444 0.000 1.294 194 H CB 0.334 29.783 29.762 -0.522 0.000 1.371 194 H HN 0.180 nan 8.280 nan 0.000 0.491 195 Q N 0.534 119.932 119.800 -0.669 0.000 2.167 195 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 195 Q C 2.283 177.973 176.000 -0.516 0.000 0.970 195 Q CA 1.362 56.622 55.803 -0.905 0.000 0.855 195 Q CB -0.301 27.616 28.738 -1.369 0.000 0.911 195 Q HN 0.336 nan 8.270 nan 0.000 0.438 196 V N 0.104 119.837 119.914 -0.303 0.000 2.343 196 V HA -0.270 3.850 4.120 0.000 0.000 0.247 196 V C 2.188 178.455 176.094 0.288 0.000 1.051 196 V CA 1.991 64.263 62.300 -0.047 0.000 1.036 196 V CB -0.676 31.003 31.823 -0.240 0.000 0.654 196 V HN 0.375 nan 8.190 nan 0.000 0.451 197 S N -0.615 115.253 115.700 0.281 0.000 2.368 197 S HA -0.118 4.352 4.470 0.000 0.000 0.225 197 S C 1.801 176.734 174.600 0.555 0.000 1.030 197 S CA 1.523 60.038 58.200 0.525 0.000 0.999 197 S CB -0.429 63.139 63.200 0.613 0.000 0.844 197 S HN 0.585 nan 8.310 nan 0.000 0.459 198 F N 0.813 120.723 119.950 -0.067 0.000 2.113 198 F HA -0.098 4.429 4.527 0.000 0.000 0.297 198 F C 2.311 178.117 175.800 0.010 0.000 1.103 198 F CA 0.370 58.283 58.000 -0.145 0.000 1.248 198 F CB -0.264 38.516 39.000 -0.367 0.000 0.999 198 F HN 0.183 nan 8.300 nan 0.000 0.475 199 L N -0.079 121.258 121.223 0.190 0.000 2.012 199 L HA -0.233 4.107 4.340 0.000 0.000 0.210 199 L C 1.591 178.443 176.870 -0.030 0.000 1.073 199 L CA 1.967 56.838 54.840 0.053 0.000 0.748 199 L CB -0.926 41.146 42.059 0.021 0.000 0.891 199 L HN -0.003 nan 8.230 nan 0.000 0.431 200 F N -0.554 119.518 119.950 0.203 0.000 2.804 200 F HA 0.121 4.648 4.527 0.000 0.000 0.303 200 F C 1.707 177.618 175.800 0.185 0.000 1.154 200 F CA 0.260 58.379 58.000 0.199 0.000 1.401 200 F CB -0.612 38.522 39.000 0.223 0.000 1.106 200 F HN 0.186 nan 8.300 nan 0.000 0.568 201 S N -1.004 114.883 115.700 0.312 0.000 2.646 201 S HA 0.100 4.570 4.470 0.000 0.000 0.273 201 S C 1.159 175.848 174.600 0.148 0.000 1.168 201 S CA -0.590 57.756 58.200 0.244 0.000 1.013 201 S CB 0.514 63.895 63.200 0.301 0.000 1.098 201 S HN 0.062 nan 8.310 nan 0.000 0.544 202 D N 0.500 120.963 120.400 0.104 0.000 2.178 202 D HA -0.042 4.598 4.640 0.000 0.000 0.201 202 D C 1.728 178.066 176.300 0.062 0.000 0.980 202 D CA 1.106 55.147 54.000 0.068 0.000 0.842 202 D CB -0.292 40.533 40.800 0.043 0.000 0.948 202 D HN 0.510 nan 8.370 nan 0.000 0.472 203 R N 0.338 120.879 120.500 0.067 0.000 2.328 203 R HA 0.121 4.461 4.340 0.000 0.000 0.200 203 R C 1.932 178.273 176.300 0.069 0.000 0.983 203 R CA 0.277 56.415 56.100 0.064 0.000 1.062 203 R CB -0.106 30.223 30.300 0.048 0.000 0.956 203 R HN 0.089 nan 8.270 nan 0.000 0.479 204 G N 1.066 109.902 108.800 0.060 0.000 2.471 204 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 204 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 204 G C 0.775 175.693 174.900 0.030 0.000 1.125 204 G CA 0.365 45.483 45.100 0.030 0.000 0.775 204 G HN 0.198 nan 8.290 nan 0.000 0.548 205 I N 1.133 121.726 120.570 0.038 0.000 2.641 205 I HA 0.247 4.417 4.170 0.000 0.000 0.275 205 I C -2.725 173.419 176.117 0.045 0.000 1.129 205 I CA -1.947 59.374 61.300 0.034 0.000 1.094 205 I CB 2.494 40.500 38.000 0.010 0.000 1.232 205 I HN -0.176 nan 8.210 nan 0.000 0.503 206 P HA -0.011 nan 4.420 nan 0.000 0.269 206 P C -0.357 176.992 177.300 0.081 0.000 1.215 206 P CA -0.120 63.034 63.100 0.090 0.000 0.780 206 P CB 0.658 32.432 31.700 0.124 0.000 0.898 207 D N 1.915 122.372 120.400 0.094 0.000 2.558 207 D HA 0.339 4.979 4.640 0.000 0.000 0.221 207 D C 0.733 177.157 176.300 0.207 0.000 1.143 207 D CA 0.692 54.771 54.000 0.131 0.000 1.010 207 D CB -1.165 39.651 40.800 0.026 0.000 1.068 207 D HN 0.567 nan 8.370 nan 0.000 0.511 208 G N 2.992 111.884 108.800 0.152 0.000 2.728 208 G HA2 -0.248 3.713 3.960 0.000 0.000 0.294 208 G HA3 -0.248 3.713 3.960 0.000 0.000 0.294 208 G C 0.636 175.420 174.900 -0.193 0.000 1.342 208 G CA -0.474 44.570 45.100 -0.092 0.000 0.866 208 G HN 0.525 nan 8.290 nan 0.000 0.534 209 H N 0.397 119.343 119.070 -0.207 0.000 2.525 209 H HA 0.086 4.642 4.556 0.000 0.000 0.275 209 H C 2.709 177.800 175.328 -0.395 0.000 0.984 209 H CA 1.238 56.964 56.048 -0.537 0.000 1.264 209 H CB 0.188 29.174 29.762 -1.293 0.000 1.432 209 H HN 0.519 nan 8.280 nan 0.000 0.549 210 R N 0.325 120.742 120.500 -0.138 0.000 2.236 210 R HA -0.013 4.327 4.340 0.000 0.000 0.208 210 R C 0.288 176.379 176.300 -0.348 0.000 1.036 210 R CA 0.579 56.563 56.100 -0.193 0.000 1.001 210 R CB 0.010 30.093 30.300 -0.362 0.000 0.896 210 R HN 0.400 nan 8.270 nan 0.000 0.464 211 H N 0.302 119.388 119.070 0.027 0.000 2.539 211 H HA 0.246 4.802 4.556 0.000 0.000 0.293 211 H C -0.108 175.288 175.328 0.114 0.000 1.156 211 H CA -0.353 55.718 56.048 0.038 0.000 1.012 211 H CB 0.125 29.898 29.762 0.018 0.000 1.600 211 H HN 0.106 nan 8.280 nan 0.000 0.538 212 M N -1.731 118.042 119.600 0.288 0.000 2.531 212 M HA 0.526 5.006 4.480 0.000 0.000 0.286 212 M C -1.403 175.190 176.300 0.488 0.000 1.232 212 M CA -1.166 54.328 55.300 0.323 0.000 0.877 212 M CB 2.203 34.970 32.600 0.278 0.000 1.726 212 M HN -0.195 nan 8.290 nan 0.000 0.463 213 N N 0.387 119.298 118.700 0.351 0.000 2.408 213 N HA 0.763 5.503 4.740 0.000 0.000 0.260 213 N C -0.542 175.015 175.510 0.077 0.000 1.242 213 N CA -0.026 53.153 53.050 0.215 0.000 0.959 213 N CB 1.472 39.906 38.487 -0.090 0.000 1.201 213 N HN 0.893 nan 8.380 nan 0.000 0.511 214 G N -0.429 108.039 108.800 -0.553 0.000 2.591 214 G HA2 0.657 4.617 3.960 0.000 0.000 0.306 214 G HA3 0.657 4.617 3.960 0.000 0.000 0.306 214 G C -1.794 172.008 174.900 -1.830 0.000 1.334 214 G CA -0.309 44.075 45.100 -1.193 0.000 0.981 214 G HN 0.399 nan 8.290 nan 0.000 0.491 215 Y N -0.272 119.473 120.300 -0.925 0.000 2.534 215 Y HA 0.501 5.051 4.550 0.000 0.000 0.345 215 Y C 1.172 176.896 175.900 -0.292 0.000 1.031 215 Y CA -0.473 57.269 58.100 -0.597 0.000 1.022 215 Y CB 2.587 40.807 38.460 -0.401 0.000 1.292 215 Y HN 0.625 nan 8.280 nan 0.000 0.459 216 G N -0.111 108.752 108.800 0.106 0.000 2.511 216 G HA2 0.121 4.081 3.960 0.000 0.000 0.217 216 G HA3 0.121 4.081 3.960 0.000 0.000 0.217 216 G C 0.847 175.855 174.900 0.180 0.000 1.133 216 G CA 0.881 46.161 45.100 0.300 0.000 0.792 216 G HN 0.723 nan 8.290 nan 0.000 0.539 217 S N -0.853 114.828 115.700 -0.032 0.000 1.577 217 S HA -0.247 4.223 4.470 0.000 0.000 0.240 217 S C 0.941 175.356 174.600 -0.308 0.000 0.755 217 S CA 1.315 59.363 58.200 -0.253 0.000 1.398 217 S CB -1.299 61.692 63.200 -0.349 0.000 1.552 217 S HN 0.662 nan 8.310 nan 0.000 0.510 218 H N 2.104 121.085 119.070 -0.148 0.000 2.822 218 H HA 0.284 4.840 4.556 0.000 0.000 0.373 218 H C 0.533 175.593 175.328 -0.448 0.000 1.223 218 H CA 1.078 56.898 56.048 -0.379 0.000 1.436 218 H CB 0.006 29.346 29.762 -0.703 0.000 1.439 218 H HN 0.399 nan 8.280 nan 0.000 0.618 219 T N 2.776 117.153 114.554 -0.295 0.000 2.806 219 T HA 0.356 4.706 4.350 0.000 0.000 0.290 219 T C -0.063 174.498 174.700 -0.232 0.000 0.966 219 T CA -0.222 61.747 62.100 -0.218 0.000 1.060 219 T CB 0.089 68.959 68.868 0.002 0.000 0.927 219 T HN 0.209 nan 8.240 nan 0.000 0.485 220 F N 1.252 121.277 119.950 0.126 0.000 2.661 220 F HA 0.638 5.165 4.527 0.000 0.000 0.347 220 F C 0.432 176.411 175.800 0.299 0.000 1.086 220 F CA -1.213 56.914 58.000 0.212 0.000 1.016 220 F CB 1.576 40.733 39.000 0.261 0.000 1.368 220 F HN 0.234 nan 8.300 nan 0.000 0.505 221 K N 1.440 122.125 120.400 0.475 0.000 2.324 221 K HA 0.666 4.986 4.320 0.000 0.000 0.253 221 K C -1.868 174.838 176.600 0.177 0.000 0.932 221 K CA -0.437 56.030 56.287 0.300 0.000 0.799 221 K CB 1.219 33.868 32.500 0.248 0.000 1.154 221 K HN 0.588 nan 8.250 nan 0.000 0.425 222 L N 4.162 125.436 121.223 0.084 0.000 2.322 222 L HA 0.540 4.880 4.340 0.000 0.000 0.281 222 L C -0.867 175.990 176.870 -0.022 0.000 1.014 222 L CA -1.291 53.582 54.840 0.055 0.000 0.815 222 L CB 1.942 44.042 42.059 0.068 0.000 1.247 222 L HN 0.356 nan 8.230 nan 0.000 0.421 223 V N 2.082 121.982 119.914 -0.022 0.000 2.540 223 V HA 0.362 4.482 4.120 0.000 0.000 0.302 223 V C -0.256 175.824 176.094 -0.023 0.000 1.035 223 V CA -0.854 61.404 62.300 -0.070 0.000 0.873 223 V CB 1.795 33.581 31.823 -0.061 0.000 0.992 223 V HN 0.900 nan 8.190 nan 0.000 0.428 224 N N 4.004 122.684 118.700 -0.033 0.000 2.491 224 N HA 0.507 5.247 4.740 0.000 0.000 0.279 224 N C 1.059 176.555 175.510 -0.023 0.000 1.236 224 N CA -0.144 52.895 53.050 -0.019 0.000 0.982 224 N CB 1.031 39.501 38.487 -0.029 0.000 1.194 224 N HN 0.543 nan 8.380 nan 0.000 0.582 225 A N -0.108 122.698 122.820 -0.024 0.000 2.024 225 A HA -0.193 4.127 4.320 0.000 0.000 0.220 225 A C 1.370 178.942 177.584 -0.019 0.000 1.164 225 A CA 1.489 53.514 52.037 -0.021 0.000 0.643 225 A CB -1.265 17.721 19.000 -0.024 0.000 0.806 225 A HN 0.839 nan 8.150 nan 0.000 0.451 226 N N -1.168 117.517 118.700 -0.025 0.000 2.461 226 N HA 0.282 5.023 4.740 0.000 0.000 0.188 226 N C 0.968 176.467 175.510 -0.018 0.000 1.134 226 N CA 0.441 53.477 53.050 -0.023 0.000 0.878 226 N CB 0.139 38.608 38.487 -0.031 0.000 0.972 226 N HN 0.606 nan 8.380 nan 0.000 0.456 227 G N 0.974 109.765 108.800 -0.014 0.000 2.159 227 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 227 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 227 G C -0.292 174.599 174.900 -0.015 0.000 0.977 227 G CA -0.169 44.938 45.100 0.012 0.000 0.652 227 G HN 0.389 nan 8.290 nan 0.000 0.531 228 E N 0.310 120.464 120.200 -0.076 0.000 2.301 228 E HA 0.641 4.991 4.350 0.000 0.000 0.275 228 E C 0.418 176.860 176.600 -0.264 0.000 1.030 228 E CA 0.253 56.562 56.400 -0.152 0.000 0.852 228 E CB 1.412 31.047 29.700 -0.109 0.000 1.060 228 E HN 0.731 nan 8.360 nan 0.000 0.401 229 A N 2.043 124.568 122.820 -0.492 0.000 2.413 229 A HA 0.735 5.055 4.320 0.000 0.000 0.307 229 A C -0.738 176.563 177.584 -0.473 0.000 1.087 229 A CA -0.700 50.983 52.037 -0.590 0.000 0.750 229 A CB 1.290 19.617 19.000 -1.121 0.000 1.296 229 A HN 0.436 nan 8.150 nan 0.000 0.423 230 V N -1.684 118.125 119.914 -0.175 0.000 3.159 230 V HA 0.786 4.906 4.120 0.000 0.000 0.308 230 V C -1.293 174.826 176.094 0.041 0.000 1.190 230 V CA -1.064 61.246 62.300 0.016 0.000 1.037 230 V CB 1.188 33.035 31.823 0.040 0.000 1.060 230 V HN 0.772 nan 8.190 nan 0.000 0.437 231 Y N 1.117 121.586 120.300 0.283 0.000 2.376 231 Y HA 0.829 5.379 4.550 -0.000 0.000 0.325 231 Y C 0.711 176.770 175.900 0.264 0.000 1.199 231 Y CA -0.041 58.225 58.100 0.277 0.000 1.206 231 Y CB 1.635 40.266 38.460 0.284 0.000 1.229 231 Y HN 1.263 nan 8.280 nan 0.000 0.480 232 C N 0.441 119.972 119.300 0.385 0.000 3.340 232 C HA 0.833 5.293 4.460 0.000 0.000 0.333 232 C C -1.574 173.276 174.990 -0.233 0.000 1.464 232 C CA -1.203 57.872 59.018 0.095 0.000 1.337 232 C CB 2.099 29.737 27.740 -0.171 0.000 1.740 232 C HN 0.713 nan 8.230 nan 0.000 0.450 233 K N 0.365 120.541 120.400 -0.374 0.000 2.469 233 K HA 0.662 4.982 4.320 0.000 0.000 0.254 233 K C -1.892 174.541 176.600 -0.278 0.000 0.939 233 K CA -0.110 55.942 56.287 -0.391 0.000 0.812 233 K CB 1.852 34.080 32.500 -0.452 0.000 1.301 233 K HN 0.730 nan 8.250 nan 0.000 0.433 234 F N 1.891 121.873 119.950 0.053 0.000 2.436 234 F HA 0.397 4.924 4.527 -0.000 0.000 0.340 234 F C 0.683 176.401 175.800 -0.135 0.000 1.113 234 F CA -0.382 57.616 58.000 -0.003 0.000 1.022 234 F CB 1.223 40.258 39.000 0.058 0.000 1.128 234 F HN 0.249 nan 8.300 nan 0.000 0.466 235 H N 3.012 122.071 119.070 -0.018 0.000 2.679 235 H HA 0.352 4.908 4.556 0.000 0.000 0.360 235 H C -1.527 173.780 175.328 -0.035 0.000 1.105 235 H CA -0.867 55.130 56.048 -0.084 0.000 1.196 235 H CB 2.351 32.134 29.762 0.035 0.000 1.636 235 H HN 0.684 nan 8.280 nan 0.000 0.531 236 Y N 0.547 120.764 120.300 -0.137 0.000 2.373 236 Y HA 0.360 4.910 4.550 0.000 0.000 0.327 236 Y C -0.574 175.482 175.900 0.260 0.000 1.036 236 Y CA -1.324 56.819 58.100 0.071 0.000 1.265 236 Y CB 0.702 39.180 38.460 0.029 0.000 1.108 236 Y HN 0.140 nan 8.280 nan 0.000 0.471 237 K N 2.000 122.676 120.400 0.460 0.000 2.249 237 K HA 0.175 4.495 4.320 0.000 0.000 0.280 237 K C 0.159 176.978 176.600 0.364 0.000 1.033 237 K CA -0.364 56.144 56.287 0.369 0.000 0.946 237 K CB 1.768 34.457 32.500 0.316 0.000 1.005 237 K HN 0.798 nan 8.250 nan 0.000 0.469 238 T N 1.730 116.405 114.554 0.203 0.000 2.853 238 T HA 0.018 4.368 4.350 0.000 0.000 0.298 238 T C 0.461 175.024 174.700 -0.229 0.000 0.978 238 T CA -0.330 61.584 62.100 -0.309 0.000 1.152 238 T CB 0.106 68.872 68.868 -0.170 0.000 0.914 238 T HN 0.285 nan 8.240 nan 0.000 0.539 239 D N 3.840 124.022 120.400 -0.364 0.000 2.363 239 D HA 0.010 4.650 4.640 0.000 0.000 0.220 239 D C 1.586 177.782 176.300 -0.174 0.000 0.994 239 D CA 0.669 54.561 54.000 -0.180 0.000 0.890 239 D CB 0.320 41.032 40.800 -0.146 0.000 0.906 239 D HN 0.604 nan 8.370 nan 0.000 0.530 240 Q N -0.043 119.592 119.800 -0.275 0.000 2.392 240 Q HA 0.329 4.669 4.340 0.000 0.000 0.203 240 Q C 0.735 176.752 176.000 0.029 0.000 0.917 240 Q CA 0.250 55.937 55.803 -0.192 0.000 0.939 240 Q CB 0.655 29.096 28.738 -0.496 0.000 1.063 240 Q HN 0.186 nan 8.270 nan 0.000 0.516 241 G N 0.542 109.353 108.800 0.019 0.000 2.722 241 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 241 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 241 G C -0.614 174.393 174.900 0.178 0.000 1.282 241 G CA -0.820 44.338 45.100 0.096 0.000 0.817 241 G HN 0.182 nan 8.290 nan 0.000 0.605 242 I N 1.345 121.991 120.570 0.127 0.000 2.618 242 I HA 0.414 4.584 4.170 0.000 0.000 0.284 242 I C 0.754 176.922 176.117 0.085 0.000 1.146 242 I CA 0.763 62.143 61.300 0.133 0.000 1.425 242 I CB 0.979 39.041 38.000 0.104 0.000 1.383 242 I HN 0.597 nan 8.210 nan 0.000 0.562 243 K N 5.906 126.350 120.400 0.074 0.000 2.565 243 K HA 0.406 4.726 4.320 0.000 0.000 0.251 243 K C -1.495 175.100 176.600 -0.009 0.000 0.956 243 K CA -0.712 55.540 56.287 -0.059 0.000 0.809 243 K CB 1.058 33.332 32.500 -0.376 0.000 1.267 243 K HN 0.556 nan 8.250 nan 0.000 0.438 244 N N 3.228 121.922 118.700 -0.010 0.000 2.457 244 N HA 0.515 5.255 4.740 0.000 0.000 0.290 244 N C -0.884 174.618 175.510 -0.012 0.000 1.232 244 N CA -0.610 52.446 53.050 0.010 0.000 0.852 244 N CB 1.344 39.845 38.487 0.024 0.000 1.313 244 N HN 0.367 nan 8.380 nan 0.000 0.522 245 L N 0.739 121.955 121.223 -0.011 0.000 2.325 245 L HA 0.354 4.694 4.340 0.000 0.000 0.278 245 L C 0.856 177.712 176.870 -0.024 0.000 1.023 245 L CA -0.736 54.081 54.840 -0.038 0.000 0.811 245 L CB 1.635 43.648 42.059 -0.075 0.000 1.249 245 L HN 0.619 nan 8.230 nan 0.000 0.431 246 S N 1.257 116.941 115.700 -0.027 0.000 2.593 246 S HA 0.152 4.622 4.470 0.000 0.000 0.269 246 S C 1.169 175.764 174.600 -0.009 0.000 1.334 246 S CA -0.864 57.330 58.200 -0.010 0.000 1.015 246 S CB 1.438 64.632 63.200 -0.010 0.000 0.912 246 S HN 0.344 nan 8.310 nan 0.000 0.541 247 V N 1.519 121.440 119.914 0.012 0.000 2.332 247 V HA -0.190 3.930 4.120 0.000 0.000 0.248 247 V C 2.759 178.855 176.094 0.002 0.000 1.055 247 V CA 2.435 64.746 62.300 0.019 0.000 1.038 247 V CB -1.223 30.627 31.823 0.046 0.000 0.651 247 V HN 1.050 nan 8.190 nan 0.000 0.450 248 E N -0.172 120.027 120.200 -0.002 0.000 2.047 248 E HA -0.244 4.106 4.350 0.000 0.000 0.191 248 E C 1.883 178.465 176.600 -0.030 0.000 0.987 248 E CA 1.450 57.843 56.400 -0.011 0.000 0.799 248 E CB -0.063 29.633 29.700 -0.007 0.000 0.752 248 E HN 0.583 nan 8.360 nan 0.000 0.449 249 D N 0.191 120.565 120.400 -0.043 0.000 2.144 249 D HA -0.112 4.529 4.640 0.000 0.000 0.200 249 D C 1.796 178.031 176.300 -0.108 0.000 0.978 249 D CA 1.236 55.192 54.000 -0.074 0.000 0.833 249 D CB -0.284 40.466 40.800 -0.082 0.000 0.961 249 D HN 0.285 nan 8.370 nan 0.000 0.470 250 A N 1.046 123.810 122.820 -0.094 0.000 1.902 250 A HA -0.073 4.247 4.320 0.000 0.000 0.217 250 A C 2.311 179.848 177.584 -0.079 0.000 1.181 250 A CA 2.222 54.196 52.037 -0.105 0.000 0.623 250 A CB -0.685 18.278 19.000 -0.061 0.000 0.818 250 A HN 0.236 nan 8.150 nan 0.000 0.443 251 A N -0.498 122.294 122.820 -0.047 0.000 1.877 251 A HA -0.162 4.158 4.320 0.000 0.000 0.216 251 A C 2.280 179.841 177.584 -0.038 0.000 1.186 251 A CA 1.692 53.712 52.037 -0.029 0.000 0.620 251 A CB -0.507 18.485 19.000 -0.013 0.000 0.822 251 A HN 0.531 nan 8.150 nan 0.000 0.443 252 R N -0.415 120.056 120.500 -0.048 0.000 2.073 252 R HA -0.055 4.285 4.340 0.000 0.000 0.234 252 R C 2.025 178.290 176.300 -0.059 0.000 1.134 252 R CA 1.523 57.596 56.100 -0.046 0.000 0.952 252 R CB -0.391 29.882 30.300 -0.046 0.000 0.850 252 R HN 0.542 nan 8.270 nan 0.000 0.433 253 L N 0.661 121.821 121.223 -0.105 0.000 2.083 253 L HA -0.148 4.193 4.340 0.000 0.000 0.209 253 L C 2.523 179.348 176.870 -0.076 0.000 1.083 253 L CA 1.496 56.255 54.840 -0.136 0.000 0.752 253 L CB -0.491 41.373 42.059 -0.326 0.000 0.899 253 L HN 0.337 nan 8.230 nan 0.000 0.433 254 S N -1.016 114.646 115.700 -0.063 0.000 2.469 254 S HA -0.242 4.228 4.470 0.000 0.000 0.238 254 S C 1.844 176.438 174.600 -0.009 0.000 0.998 254 S CA 1.222 59.407 58.200 -0.025 0.000 0.957 254 S CB -0.178 63.010 63.200 -0.019 0.000 0.764 254 S HN 0.540 nan 8.310 nan 0.000 0.514 255 Q N 0.970 120.762 119.800 -0.014 0.000 2.387 255 Q HA 0.082 4.422 4.340 0.000 0.000 0.208 255 Q C 1.780 177.781 176.000 0.000 0.000 0.935 255 Q CA 0.791 56.591 55.803 -0.005 0.000 0.891 255 Q CB -0.134 28.599 28.738 -0.007 0.000 1.007 255 Q HN 0.742 nan 8.270 nan 0.000 0.548 256 E N 0.539 120.736 120.200 -0.004 0.000 2.106 256 E HA -0.110 4.240 4.350 0.000 0.000 0.192 256 E C -0.101 176.513 176.600 0.025 0.000 0.984 256 E CA 0.999 57.404 56.400 0.007 0.000 0.806 256 E CB 0.271 29.972 29.700 0.002 0.000 0.750 256 E HN 0.123 nan 8.360 nan 0.000 0.458 257 D N -1.325 119.096 120.400 0.035 0.000 2.411 257 D HA 0.134 4.774 4.640 0.000 0.000 0.239 257 D C -2.347 174.001 176.300 0.080 0.000 1.307 257 D CA -1.944 52.099 54.000 0.071 0.000 0.930 257 D CB 1.123 42.003 40.800 0.132 0.000 1.395 257 D HN -0.260 nan 8.370 nan 0.000 0.536 258 P HA -0.011 nan 4.420 nan 0.000 0.223 258 P C -0.023 177.324 177.300 0.079 0.000 1.144 258 P CA 0.851 63.983 63.100 0.052 0.000 0.783 258 P CB 0.327 32.047 31.700 0.033 0.000 0.771 259 D N -2.538 117.913 120.400 0.084 0.000 2.615 259 D HA 0.044 4.684 4.640 0.000 0.000 0.236 259 D C 1.079 177.445 176.300 0.110 0.000 1.233 259 D CA -0.414 53.636 54.000 0.084 0.000 0.829 259 D CB -0.584 40.236 40.800 0.033 0.000 1.024 259 D HN 0.207 nan 8.370 nan 0.000 0.490 260 Y N 1.843 122.143 120.300 -0.001 0.000 2.151 260 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 260 Y C 2.308 178.186 175.900 -0.037 0.000 1.166 260 Y CA 2.225 60.315 58.100 -0.015 0.000 1.163 260 Y CB -0.020 38.423 38.460 -0.029 0.000 0.974 260 Y HN 0.118 nan 8.280 nan 0.000 0.511 261 G N 0.109 108.904 108.800 -0.009 0.000 2.402 261 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 261 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 261 G C 1.643 176.522 174.900 -0.035 0.000 1.162 261 G CA 1.229 46.182 45.100 -0.246 0.000 0.777 261 G HN 0.503 nan 8.290 nan 0.000 0.539 262 I N -0.043 120.594 120.570 0.110 0.000 2.202 262 I HA -0.125 4.045 4.170 0.000 0.000 0.242 262 I C 2.831 179.030 176.117 0.137 0.000 1.091 262 I CA 1.162 62.573 61.300 0.185 0.000 1.368 262 I CB -0.270 37.819 38.000 0.148 0.000 1.058 262 I HN 0.102 nan 8.210 nan 0.000 0.410 263 R N 1.076 121.599 120.500 0.039 0.000 2.083 263 R HA -0.267 4.073 4.340 0.000 0.000 0.237 263 R C 2.018 178.330 176.300 0.020 0.000 1.137 263 R CA 2.534 58.649 56.100 0.025 0.000 0.951 263 R CB -0.401 29.883 30.300 -0.028 0.000 0.851 263 R HN 0.361 nan 8.270 nan 0.000 0.434 264 D N -0.129 120.184 120.400 -0.145 0.000 2.116 264 D HA -0.227 4.413 4.640 0.000 0.000 0.193 264 D C 1.937 178.225 176.300 -0.021 0.000 0.998 264 D CA 1.422 55.313 54.000 -0.181 0.000 0.836 264 D CB -0.078 40.471 40.800 -0.419 0.000 0.951 264 D HN 0.211 nan 8.370 nan 0.000 0.449 265 L N -0.637 120.613 121.223 0.044 0.000 2.046 265 L HA -0.013 4.327 4.340 0.000 0.000 0.208 265 L C 2.015 178.996 176.870 0.184 0.000 1.077 265 L CA 1.557 56.475 54.840 0.129 0.000 0.747 265 L CB -0.963 41.226 42.059 0.218 0.000 0.896 265 L HN 0.187 nan 8.230 nan 0.000 0.432 266 F N 0.389 120.401 119.950 0.105 0.000 2.102 266 F HA -0.245 4.282 4.527 0.000 0.000 0.298 266 F C 2.343 178.206 175.800 0.105 0.000 1.105 266 F CA 1.899 59.974 58.000 0.126 0.000 1.239 266 F CB -0.364 38.709 39.000 0.121 0.000 0.991 266 F HN 0.230 nan 8.300 nan 0.000 0.474 267 N N 0.657 119.549 118.700 0.320 0.000 2.166 267 N HA -0.138 4.602 4.740 0.000 0.000 0.186 267 N C 2.001 177.558 175.510 0.079 0.000 1.019 267 N CA 1.318 54.489 53.050 0.202 0.000 0.856 267 N CB -0.830 37.746 38.487 0.149 0.000 0.993 267 N HN 0.408 nan 8.380 nan 0.000 0.426 268 A N 1.445 124.298 122.820 0.054 0.000 1.865 268 A HA -0.108 4.212 4.320 0.000 0.000 0.217 268 A C 2.335 179.926 177.584 0.011 0.000 1.191 268 A CA 1.122 53.169 52.037 0.017 0.000 0.623 268 A CB -0.754 18.256 19.000 0.017 0.000 0.826 268 A HN 0.222 nan 8.150 nan 0.000 0.444 269 I N -0.377 120.225 120.570 0.054 0.000 2.252 269 I HA -0.247 3.924 4.170 0.000 0.000 0.245 269 I C 2.950 179.110 176.117 0.071 0.000 1.102 269 I CA 0.980 62.363 61.300 0.138 0.000 1.385 269 I CB -0.370 37.686 38.000 0.093 0.000 1.064 269 I HN 0.361 nan 8.210 nan 0.000 0.414 270 A N 0.625 123.407 122.820 -0.063 0.000 1.978 270 A HA -0.208 4.112 4.320 0.000 0.000 0.220 270 A C 2.220 179.812 177.584 0.014 0.000 1.170 270 A CA 2.283 54.297 52.037 -0.039 0.000 0.636 270 A CB -1.030 17.972 19.000 0.003 0.000 0.810 270 A HN 0.531 nan 8.150 nan 0.000 0.448 271 T N -4.814 109.734 114.554 -0.011 0.000 3.163 271 T HA 0.437 4.788 4.350 0.000 0.000 0.252 271 T C 1.251 175.867 174.700 -0.141 0.000 1.056 271 T CA 0.960 63.036 62.100 -0.039 0.000 0.947 271 T CB 0.132 68.991 68.868 -0.016 0.000 1.016 271 T HN 1.670 nan 8.240 nan 0.000 0.554 272 G N 2.030 110.670 108.800 -0.267 0.000 2.176 272 G HA2 -0.257 3.704 3.960 0.000 0.000 0.253 272 G HA3 -0.257 3.704 3.960 0.000 0.000 0.253 272 G C 0.193 174.589 174.900 -0.841 0.000 0.979 272 G CA -0.039 44.651 45.100 -0.683 0.000 0.641 272 G HN 0.595 nan 8.290 nan 0.000 0.530 273 K N 1.163 121.307 120.400 -0.427 0.000 2.502 273 K HA 0.301 4.621 4.320 0.000 0.000 0.244 273 K C -0.270 176.241 176.600 -0.149 0.000 1.249 273 K CA -0.383 55.747 56.287 -0.261 0.000 1.193 273 K CB -0.217 32.209 32.500 -0.123 0.000 1.674 273 K HN 0.531 nan 8.250 nan 0.000 0.302 274 Y N 3.014 123.314 120.300 0.000 0.000 2.713 274 Y HA 0.004 4.554 4.550 0.000 0.000 0.341 274 Y C -1.383 174.507 175.900 -0.017 0.000 1.167 274 Y CA -2.186 55.922 58.100 0.014 0.000 1.503 274 Y CB -0.321 38.160 38.460 0.036 0.000 1.199 274 Y HN 0.337 nan 8.280 nan 0.000 0.525 275 P HA 0.079 nan 4.420 nan 0.000 0.271 275 P C -0.721 176.553 177.300 -0.043 0.000 1.218 275 P CA -0.218 62.835 63.100 -0.079 0.000 0.780 275 P CB 1.555 33.214 31.700 -0.068 0.000 0.901 276 S N 1.505 117.013 115.700 -0.320 0.000 2.595 276 S HA 0.699 5.169 4.470 0.000 0.000 0.281 276 S C -1.435 173.014 174.600 -0.252 0.000 1.117 276 S CA -0.805 57.360 58.200 -0.059 0.000 0.873 276 S CB 1.634 64.839 63.200 0.009 0.000 1.108 276 S HN 0.534 nan 8.310 nan 0.000 0.477 277 W N 0.819 122.223 121.300 0.173 0.000 2.883 277 W HA 0.391 5.051 4.660 0.000 0.000 0.335 277 W C -0.894 175.757 176.519 0.220 0.000 1.083 277 W CA -0.694 56.795 57.345 0.240 0.000 1.233 277 W CB 2.524 32.205 29.460 0.368 0.000 1.412 277 W HN 0.605 nan 8.180 nan 0.000 0.490 278 T N 3.111 117.885 114.554 0.367 0.000 2.743 278 T HA 0.214 4.564 4.350 0.000 0.000 0.293 278 T C -0.662 174.150 174.700 0.186 0.000 0.945 278 T CA -0.098 62.113 62.100 0.185 0.000 1.030 278 T CB 0.480 69.374 68.868 0.043 0.000 0.912 278 T HN 0.124 nan 8.240 nan 0.000 0.483 279 F N 4.321 124.292 119.950 0.035 0.000 2.411 279 F HA 0.511 5.038 4.527 0.000 0.000 0.350 279 F C -0.668 175.113 175.800 -0.033 0.000 1.114 279 F CA -0.559 57.539 58.000 0.164 0.000 1.135 279 F CB 0.314 39.539 39.000 0.375 0.000 1.120 279 F HN 0.530 nan 8.300 nan 0.000 0.495 280 Y N 5.137 125.391 120.300 -0.078 0.000 2.662 280 Y HA 0.715 5.265 4.550 0.000 0.000 0.335 280 Y C -0.296 175.576 175.900 -0.048 0.000 1.066 280 Y CA -1.333 56.760 58.100 -0.012 0.000 1.116 280 Y CB 1.672 40.108 38.460 -0.039 0.000 1.308 280 Y HN 0.437 nan 8.280 nan 0.000 0.502 281 I N -1.436 119.257 120.570 0.205 0.000 2.827 281 I HA 0.591 4.761 4.170 0.000 0.000 0.298 281 I C -1.721 174.436 176.117 0.067 0.000 1.235 281 I CA -1.104 60.248 61.300 0.087 0.000 1.021 281 I CB 2.534 40.523 38.000 -0.017 0.000 1.259 281 I HN 0.494 nan 8.210 nan 0.000 0.427 282 Q N 2.806 122.656 119.800 0.084 0.000 2.309 282 Q HA 0.757 5.097 4.340 0.000 0.000 0.264 282 Q C -1.366 174.765 176.000 0.218 0.000 1.008 282 Q CA -1.044 54.879 55.803 0.201 0.000 0.853 282 Q CB 3.339 32.298 28.738 0.369 0.000 1.314 282 Q HN 0.590 nan 8.270 nan 0.000 0.448 283 V N 2.938 122.967 119.914 0.192 0.000 2.604 283 V HA 0.541 4.661 4.120 0.000 0.000 0.305 283 V C -0.627 175.542 176.094 0.126 0.000 1.043 283 V CA -0.680 61.659 62.300 0.064 0.000 0.888 283 V CB 1.874 33.505 31.823 -0.319 0.000 0.995 283 V HN 0.775 nan 8.190 nan 0.000 0.429 284 M N 4.768 124.379 119.600 0.018 0.000 2.165 284 M HA 0.449 4.929 4.480 0.000 0.000 0.283 284 M C 0.054 176.386 176.300 0.053 0.000 0.978 284 M CA -0.310 54.894 55.300 -0.160 0.000 0.948 284 M CB 1.962 33.965 32.600 -0.996 0.000 1.599 284 M HN 0.901 nan 8.290 nan 0.000 0.450 285 T N 1.004 115.622 114.554 0.107 0.000 2.766 285 T HA 0.228 4.578 4.350 0.000 0.000 0.295 285 T C 0.750 175.631 174.700 0.302 0.000 1.024 285 T CA -0.246 61.969 62.100 0.193 0.000 1.018 285 T CB 0.446 69.396 68.868 0.138 0.000 1.002 285 T HN 0.531 nan 8.240 nan 0.000 0.532 286 F N 0.996 120.964 119.950 0.030 0.000 2.269 286 F HA 0.018 4.544 4.527 -0.000 0.000 0.301 286 F C 2.540 178.388 175.800 0.081 0.000 1.082 286 F CA 0.823 58.880 58.000 0.095 0.000 1.360 286 F CB -1.038 37.988 39.000 0.044 0.000 1.041 286 F HN 0.624 nan 8.300 nan 0.000 0.512 287 N N 0.564 119.403 118.700 0.232 0.000 2.171 287 N HA -0.161 4.579 4.740 0.000 0.000 0.184 287 N C 1.671 177.236 175.510 0.091 0.000 1.021 287 N CA 1.336 54.466 53.050 0.133 0.000 0.854 287 N CB -0.238 38.309 38.487 0.099 0.000 0.994 287 N HN 0.357 nan 8.380 nan 0.000 0.426 288 Q N -0.385 119.467 119.800 0.086 0.000 2.224 288 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 288 Q C 1.892 177.889 176.000 -0.005 0.000 0.970 288 Q CA 1.207 57.047 55.803 0.062 0.000 0.865 288 Q CB -0.092 28.702 28.738 0.094 0.000 0.922 288 Q HN 0.459 nan 8.270 nan 0.000 0.445 289 A N 1.034 123.822 122.820 -0.053 0.000 2.015 289 A HA -0.166 4.154 4.320 0.000 0.000 0.219 289 A C 1.789 179.331 177.584 -0.071 0.000 1.163 289 A CA 1.025 52.957 52.037 -0.176 0.000 0.646 289 A CB -0.088 18.815 19.000 -0.162 0.000 0.806 289 A HN 0.164 nan 8.150 nan 0.000 0.448 290 E N -0.361 119.844 120.200 0.007 0.000 2.208 290 E HA -0.101 4.249 4.350 0.000 0.000 0.193 290 E C 2.094 178.707 176.600 0.022 0.000 0.988 290 E CA 1.672 58.085 56.400 0.023 0.000 0.828 290 E CB -0.509 29.216 29.700 0.043 0.000 0.763 290 E HN 0.802 nan 8.360 nan 0.000 0.478 291 T N -2.300 112.277 114.554 0.038 0.000 3.044 291 T HA 0.067 4.417 4.350 0.000 0.000 0.250 291 T C 0.719 175.445 174.700 0.045 0.000 1.081 291 T CA -0.483 61.635 62.100 0.030 0.000 1.040 291 T CB -0.479 68.409 68.868 0.033 0.000 0.962 291 T HN -0.031 nan 8.240 nan 0.000 0.506 292 F N 3.408 123.293 119.950 -0.109 0.000 2.612 292 F HA 0.205 4.732 4.527 0.000 0.000 0.389 292 F C -1.423 174.290 175.800 -0.144 0.000 1.055 292 F CA -2.022 55.904 58.000 -0.123 0.000 1.232 292 F CB 0.978 39.848 39.000 -0.216 0.000 1.044 292 F HN 0.035 nan 8.300 nan 0.000 0.560 293 P HA -0.083 nan 4.420 nan 0.000 0.228 293 P C -0.787 175.904 177.300 -1.014 0.000 1.151 293 P CA 1.402 64.019 63.100 -0.805 0.000 0.770 293 P CB 0.040 31.177 31.700 -0.939 0.000 0.786 294 F N -2.615 117.055 119.950 -0.467 0.000 2.706 294 F HA 0.282 4.809 4.527 0.000 0.000 0.328 294 F C 0.553 176.415 175.800 0.104 0.000 1.123 294 F CA -1.422 56.493 58.000 -0.142 0.000 0.978 294 F CB 0.402 39.341 39.000 -0.101 0.000 1.404 294 F HN -0.450 nan 8.300 nan 0.000 0.497 295 N N 3.285 122.172 118.700 0.311 0.000 2.420 295 N HA 0.162 4.902 4.740 0.000 0.000 0.262 295 N C -1.851 173.716 175.510 0.095 0.000 1.144 295 N CA -1.502 51.634 53.050 0.143 0.000 0.952 295 N CB 1.097 39.654 38.487 0.117 0.000 1.081 295 N HN 0.196 nan 8.380 nan 0.000 0.480 296 P HA -0.084 nan 4.420 nan 0.000 0.234 296 P C -0.181 176.808 177.300 -0.518 0.000 1.167 296 P CA 0.875 63.656 63.100 -0.533 0.000 0.763 296 P CB -0.017 31.020 31.700 -1.105 0.000 0.835 297 F N -0.741 119.187 119.950 -0.036 0.000 2.639 297 F HA 0.264 4.791 4.527 0.001 0.000 0.302 297 F C 0.784 176.561 175.800 -0.039 0.000 1.097 297 F CA -1.284 56.660 58.000 -0.092 0.000 1.294 297 F CB -0.458 38.454 39.000 -0.147 0.000 1.027 297 F HN -0.170 nan 8.300 nan 0.000 0.550 298 D N 1.442 121.903 120.400 0.102 0.000 2.325 298 D HA 0.041 4.681 4.640 0.000 0.000 0.251 298 D C 1.094 177.404 176.300 0.016 0.000 1.196 298 D CA 0.019 54.063 54.000 0.075 0.000 0.866 298 D CB 1.162 42.009 40.800 0.078 0.000 1.101 298 D HN 0.115 nan 8.370 nan 0.000 0.476 299 L N 4.020 125.250 121.223 0.013 0.000 2.549 299 L HA -0.033 4.307 4.340 0.000 0.000 0.229 299 L C 1.946 178.751 176.870 -0.109 0.000 1.158 299 L CA 1.453 56.260 54.840 -0.054 0.000 0.842 299 L CB -0.562 41.489 42.059 -0.012 0.000 0.952 299 L HN 0.609 nan 8.230 nan 0.000 0.452 300 T N -4.142 110.363 114.554 -0.082 0.000 3.144 300 T HA 0.156 4.506 4.350 0.000 0.000 0.249 300 T C 0.600 175.240 174.700 -0.100 0.000 1.089 300 T CA -0.311 61.712 62.100 -0.128 0.000 0.989 300 T CB -0.060 68.759 68.868 -0.081 0.000 0.992 300 T HN -0.039 nan 8.240 nan 0.000 0.540 301 K N 1.891 122.222 120.400 -0.115 0.000 2.318 301 K HA 0.657 4.977 4.320 0.000 0.000 0.249 301 K C -0.290 176.257 176.600 -0.088 0.000 0.942 301 K CA -0.776 55.451 56.287 -0.101 0.000 0.808 301 K CB 2.582 35.035 32.500 -0.079 0.000 1.189 301 K HN 0.184 nan 8.250 nan 0.000 0.428 302 V N -2.044 117.860 119.914 -0.016 0.000 2.994 302 V HA 0.619 4.740 4.120 0.000 0.000 0.318 302 V C -1.040 175.219 176.094 0.276 0.000 1.085 302 V CA -0.992 61.297 62.300 -0.018 0.000 0.998 302 V CB 1.645 33.449 31.823 -0.031 0.000 1.063 302 V HN 0.558 nan 8.190 nan 0.000 0.447 303 W N 1.293 122.591 121.300 -0.003 0.000 2.291 303 W HA 0.586 5.246 4.660 -0.000 0.000 0.312 303 W C -2.522 174.077 176.519 0.134 0.000 1.061 303 W CA -2.820 54.562 57.345 0.061 0.000 1.296 303 W CB 0.105 29.423 29.460 -0.238 0.000 1.223 303 W HN 0.432 nan 8.180 nan 0.000 0.421 304 P HA -0.080 nan 4.420 nan 0.000 0.260 304 P C 0.812 178.282 177.300 0.284 0.000 1.172 304 P CA 0.825 64.080 63.100 0.258 0.000 0.760 304 P CB 0.499 32.365 31.700 0.278 0.000 0.773 305 H N 2.012 121.214 119.070 0.221 0.000 2.422 305 H HA -0.200 4.356 4.556 0.000 0.000 0.298 305 H C 2.027 177.412 175.328 0.095 0.000 1.098 305 H CA 1.337 57.467 56.048 0.137 0.000 1.315 305 H CB 0.168 29.967 29.762 0.061 0.000 1.382 305 H HN 0.441 nan 8.280 nan 0.000 0.523 306 K N 0.689 121.214 120.400 0.210 0.000 2.009 306 K HA -0.185 4.135 4.320 0.000 0.000 0.210 306 K C 1.218 177.837 176.600 0.031 0.000 1.049 306 K CA 2.093 58.443 56.287 0.105 0.000 0.929 306 K CB 0.109 32.662 32.500 0.089 0.000 0.714 306 K HN 0.356 nan 8.250 nan 0.000 0.440 307 D N -1.104 119.305 120.400 0.015 0.000 2.249 307 D HA -0.082 4.558 4.640 0.000 0.000 0.205 307 D C -0.086 175.834 176.300 -0.633 0.000 0.962 307 D CA 0.943 54.787 54.000 -0.259 0.000 0.860 307 D CB 0.265 40.949 40.800 -0.194 0.000 0.955 307 D HN 0.248 nan 8.370 nan 0.000 0.505 308 Y N 0.273 120.646 120.300 0.121 0.000 2.705 308 Y HA 0.315 4.865 4.550 0.000 0.000 0.355 308 Y C -2.447 173.542 175.900 0.147 0.000 1.039 308 Y CA -2.378 55.798 58.100 0.126 0.000 1.233 308 Y CB 1.465 40.038 38.460 0.187 0.000 1.103 308 Y HN -0.219 nan 8.280 nan 0.000 0.624 309 P HA 0.017 nan 4.420 nan 0.000 0.267 309 P C -0.188 177.136 177.300 0.040 0.000 1.200 309 P CA 0.027 63.172 63.100 0.074 0.000 0.772 309 P CB 0.895 32.615 31.700 0.033 0.000 0.855 310 L N 3.573 124.736 121.223 -0.100 0.000 2.410 310 L HA 0.221 4.561 4.340 0.000 0.000 0.273 310 L C 0.459 177.334 176.870 0.008 0.000 1.152 310 L CA 0.117 54.844 54.840 -0.190 0.000 0.855 310 L CB -0.142 41.521 42.059 -0.660 0.000 1.129 310 L HN 0.256 nan 8.230 nan 0.000 0.463 311 I N 5.847 126.495 120.570 0.131 0.000 2.355 311 I HA 0.293 4.463 4.170 0.000 0.000 0.288 311 I C -1.982 174.274 176.117 0.232 0.000 0.999 311 I CA -2.110 59.284 61.300 0.157 0.000 1.163 311 I CB 1.760 39.832 38.000 0.120 0.000 1.316 311 I HN 0.364 nan 8.210 nan 0.000 0.454 312 P HA 0.050 nan 4.420 nan 0.000 0.268 312 P C 0.095 177.296 177.300 -0.166 0.000 1.205 312 P CA 0.089 63.035 63.100 -0.256 0.000 0.771 312 P CB 2.155 33.456 31.700 -0.666 0.000 0.858 313 V N 1.340 121.278 119.914 0.039 0.000 3.141 313 V HA 0.423 4.543 4.120 0.000 0.000 0.225 313 V C 1.019 177.344 176.094 0.384 0.000 1.352 313 V CA 1.203 63.681 62.300 0.296 0.000 1.316 313 V CB 0.230 32.344 31.823 0.486 0.000 1.126 313 V HN 0.853 nan 8.190 nan 0.000 0.493 314 G N -0.260 108.783 108.800 0.406 0.000 2.500 314 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 314 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 314 G C -2.012 173.035 174.900 0.244 0.000 1.242 314 G CA -0.419 44.814 45.100 0.222 0.000 0.859 314 G HN -0.044 nan 8.290 nan 0.000 0.481 315 K N -0.168 120.286 120.400 0.090 0.000 2.426 315 K HA 0.607 4.927 4.320 0.000 0.000 0.251 315 K C -1.340 175.380 176.600 0.201 0.000 0.941 315 K CA -0.599 55.792 56.287 0.174 0.000 0.808 315 K CB 2.502 35.055 32.500 0.087 0.000 1.265 315 K HN 0.355 nan 8.250 nan 0.000 0.432 316 L N 2.179 123.558 121.223 0.260 0.000 2.325 316 L HA 0.493 4.833 4.340 0.000 0.000 0.281 316 L C -0.716 176.228 176.870 0.122 0.000 1.004 316 L CA -1.081 53.861 54.840 0.169 0.000 0.823 316 L CB 1.784 43.956 42.059 0.189 0.000 1.236 316 L HN 0.141 nan 8.230 nan 0.000 0.415 317 V N 4.691 124.483 119.914 -0.203 0.000 2.531 317 V HA 0.403 4.523 4.120 0.000 0.000 0.301 317 V C -0.550 175.433 176.094 -0.185 0.000 1.034 317 V CA -0.575 61.578 62.300 -0.245 0.000 0.865 317 V CB 2.339 33.775 31.823 -0.646 0.000 0.995 317 V HN 0.367 nan 8.190 nan 0.000 0.424 318 L N 5.625 126.880 121.223 0.053 0.000 2.277 318 L HA 0.526 4.866 4.340 0.000 0.000 0.284 318 L C 0.508 177.389 176.870 0.018 0.000 1.028 318 L CA 0.036 54.919 54.840 0.073 0.000 0.835 318 L CB 1.128 43.319 42.059 0.220 0.000 1.215 318 L HN 0.885 nan 8.230 nan 0.000 0.425 319 N N 2.218 120.839 118.700 -0.131 0.000 2.241 319 N HA 0.156 4.896 4.740 0.000 0.000 0.238 319 N C 0.017 175.385 175.510 -0.238 0.000 1.244 319 N CA -0.346 52.406 53.050 -0.496 0.000 0.880 319 N CB 0.584 38.510 38.487 -0.935 0.000 1.179 319 N HN 0.424 nan 8.380 nan 0.000 0.513 320 R N 0.280 120.778 120.500 -0.004 0.000 2.533 320 R HA 0.353 4.693 4.340 0.000 0.000 0.288 320 R C -1.295 175.103 176.300 0.165 0.000 1.039 320 R CA -0.532 55.606 56.100 0.064 0.000 0.909 320 R CB 0.941 31.291 30.300 0.082 0.000 1.195 320 R HN 0.005 nan 8.270 nan 0.000 0.438 321 N N 3.129 121.869 118.700 0.067 0.000 2.445 321 N HA 0.338 5.078 4.740 0.000 0.000 0.264 321 N C -2.444 173.220 175.510 0.257 0.000 1.227 321 N CA -1.436 51.671 53.050 0.095 0.000 0.963 321 N CB 0.903 39.211 38.487 -0.298 0.000 1.188 321 N HN 0.371 nan 8.380 nan 0.000 0.491 322 P HA 0.142 nan 4.420 nan 0.000 0.277 322 P C 0.567 178.033 177.300 0.277 0.000 1.240 322 P CA -0.352 62.960 63.100 0.354 0.000 0.798 322 P CB 0.949 32.902 31.700 0.422 0.000 0.979 323 V N 0.561 120.569 119.914 0.158 0.000 2.685 323 V HA 0.043 4.163 4.120 0.000 0.000 0.244 323 V C 0.868 177.076 176.094 0.190 0.000 1.054 323 V CA 1.219 63.622 62.300 0.172 0.000 1.076 323 V CB -0.556 31.325 31.823 0.096 0.000 0.725 323 V HN 0.641 nan 8.190 nan 0.000 0.467 324 N N -1.061 117.741 118.700 0.169 0.000 2.504 324 N HA 0.134 4.874 4.740 0.000 0.000 0.280 324 N C 0.242 175.899 175.510 0.245 0.000 1.052 324 N CA -0.393 52.773 53.050 0.194 0.000 0.887 324 N CB 1.810 40.387 38.487 0.150 0.000 1.323 324 N HN 0.226 nan 8.380 nan 0.000 0.509 325 Y N 4.333 124.740 120.300 0.178 0.000 2.114 325 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 325 Y C 1.745 177.755 175.900 0.182 0.000 1.165 325 Y CA 1.953 60.165 58.100 0.186 0.000 1.148 325 Y CB -0.144 38.416 38.460 0.166 0.000 0.972 325 Y HN 0.659 nan 8.280 nan 0.000 0.504 326 F N 0.239 120.346 119.950 0.260 0.000 2.069 326 F HA -0.226 4.301 4.527 0.000 0.000 0.298 326 F C 2.363 178.189 175.800 0.043 0.000 1.113 326 F CA 1.886 59.978 58.000 0.152 0.000 1.214 326 F CB -0.783 38.302 39.000 0.142 0.000 0.978 326 F HN 0.089 nan 8.300 nan 0.000 0.474 327 A N -0.289 122.646 122.820 0.192 0.000 1.933 327 A HA -0.175 4.145 4.320 0.000 0.000 0.218 327 A C 2.007 179.566 177.584 -0.042 0.000 1.175 327 A CA 1.984 54.062 52.037 0.068 0.000 0.628 327 A CB -0.667 18.411 19.000 0.130 0.000 0.814 327 A HN 0.601 nan 8.150 nan 0.000 0.444 328 E N -1.334 118.858 120.200 -0.014 0.000 2.389 328 E HA 0.112 4.462 4.350 0.000 0.000 0.199 328 E C 1.427 178.034 176.600 0.011 0.000 0.978 328 E CA 0.614 57.043 56.400 0.048 0.000 0.912 328 E CB 0.460 30.241 29.700 0.135 0.000 0.907 328 E HN 0.422 nan 8.360 nan 0.000 0.494 329 V N 0.184 119.955 119.914 -0.238 0.000 2.854 329 V HA -0.040 4.080 4.120 0.000 0.000 0.236 329 V C 2.006 177.860 176.094 -0.401 0.000 1.157 329 V CA 0.716 62.767 62.300 -0.415 0.000 1.187 329 V CB 0.011 31.297 31.823 -0.895 0.000 0.949 329 V HN 0.004 nan 8.190 nan 0.000 0.488 330 E N 1.011 120.928 120.200 -0.472 0.000 2.110 330 E HA -0.222 4.128 4.350 0.000 0.000 0.193 330 E C 2.111 178.494 176.600 -0.362 0.000 0.988 330 E CA 1.655 57.873 56.400 -0.305 0.000 0.804 330 E CB -0.162 29.399 29.700 -0.232 0.000 0.745 330 E HN 0.620 nan 8.360 nan 0.000 0.458 331 Q N -0.390 119.131 119.800 -0.465 0.000 2.425 331 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 331 Q C 0.415 176.261 176.000 -0.256 0.000 0.933 331 Q CA -0.242 55.338 55.803 -0.371 0.000 0.939 331 Q CB 0.264 28.772 28.738 -0.383 0.000 1.044 331 Q HN 0.358 nan 8.270 nan 0.000 0.513 332 I N 1.107 121.524 120.570 -0.255 0.000 2.692 332 I HA 0.061 4.231 4.170 0.000 0.000 0.284 332 I C -0.671 175.185 176.117 -0.434 0.000 1.159 332 I CA -0.135 60.966 61.300 -0.332 0.000 1.423 332 I CB 0.580 38.365 38.000 -0.359 0.000 1.380 332 I HN -0.044 nan 8.210 nan 0.000 0.580 333 A N 7.619 130.082 122.820 -0.595 0.000 2.359 333 A HA 0.681 5.001 4.320 0.000 0.000 0.303 333 A C -1.362 175.844 177.584 -0.630 0.000 1.066 333 A CA -0.411 51.210 52.037 -0.694 0.000 0.730 333 A CB 0.630 19.043 19.000 -0.979 0.000 1.211 333 A HN 0.578 nan 8.150 nan 0.000 0.439 334 F N 1.638 121.562 119.950 -0.044 0.000 2.444 334 F HA 0.445 4.972 4.527 0.000 0.000 0.342 334 F C -0.299 175.600 175.800 0.165 0.000 1.121 334 F CA -0.422 57.578 58.000 0.001 0.000 0.997 334 F CB 2.161 41.112 39.000 -0.081 0.000 1.130 334 F HN 0.423 nan 8.300 nan 0.000 0.454 335 D N 5.245 125.776 120.400 0.218 0.000 2.440 335 D HA 0.239 4.880 4.640 0.000 0.000 0.239 335 D C -2.014 174.265 176.300 -0.035 0.000 1.084 335 D CA -1.592 52.489 54.000 0.136 0.000 0.843 335 D CB 2.091 43.026 40.800 0.226 0.000 1.097 335 D HN 0.168 nan 8.370 nan 0.000 0.531 336 P HA -0.156 nan 4.420 nan 0.000 0.218 336 P C 1.323 178.639 177.300 0.027 0.000 1.146 336 P CA 1.092 64.109 63.100 -0.139 0.000 0.813 336 P CB 0.285 31.820 31.700 -0.275 0.000 0.778 337 S N -2.352 113.367 115.700 0.031 0.000 2.561 337 S HA -0.040 4.430 4.470 0.000 0.000 0.225 337 S C 0.810 175.464 174.600 0.091 0.000 0.977 337 S CA 0.120 58.366 58.200 0.078 0.000 0.926 337 S CB -1.249 62.000 63.200 0.081 0.000 0.769 337 S HN 0.205 nan 8.310 nan 0.000 0.533 338 N N 1.746 120.502 118.700 0.093 0.000 2.466 338 N HA 0.337 5.077 4.740 0.000 0.000 0.263 338 N C -1.044 174.556 175.510 0.149 0.000 1.178 338 N CA 0.137 53.244 53.050 0.096 0.000 0.983 338 N CB 0.122 38.656 38.487 0.078 0.000 1.331 338 N HN 0.383 nan 8.380 nan 0.000 0.500 339 M N 2.911 122.564 119.600 0.088 0.000 2.327 339 M HA 0.430 4.910 4.480 0.000 0.000 0.298 339 M C -2.383 173.873 176.300 -0.074 0.000 1.065 339 M CA -1.745 53.562 55.300 0.012 0.000 0.916 339 M CB 2.528 35.141 32.600 0.021 0.000 1.630 339 M HN 0.230 nan 8.290 nan 0.000 0.442 340 P HA 0.485 nan 4.420 nan 0.000 0.278 340 P C -2.872 174.327 177.300 -0.168 0.000 1.266 340 P CA -1.639 61.359 63.100 -0.169 0.000 0.807 340 P CB -0.326 31.234 31.700 -0.234 0.000 1.094 341 P HA 0.117 nan 4.420 nan 0.000 0.265 341 P C 0.931 178.166 177.300 -0.108 0.000 1.193 341 P CA 1.405 64.456 63.100 -0.081 0.000 0.765 341 P CB -0.153 31.512 31.700 -0.057 0.000 0.823 342 G N 2.265 111.023 108.800 -0.069 0.000 2.238 342 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 342 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 342 G C -0.037 174.832 174.900 -0.052 0.000 0.996 342 G CA -0.360 44.708 45.100 -0.053 0.000 0.632 342 G HN 0.486 nan 8.290 nan 0.000 0.503 343 I N 1.289 121.789 120.570 -0.116 0.000 2.447 343 I HA 0.584 4.754 4.170 0.000 0.000 0.287 343 I C -0.257 175.861 176.117 0.002 0.000 1.023 343 I CA -0.661 60.581 61.300 -0.095 0.000 1.083 343 I CB 1.934 39.690 38.000 -0.407 0.000 1.245 343 I HN 0.129 nan 8.210 nan 0.000 0.434 344 E N 3.337 123.617 120.200 0.133 0.000 2.431 344 E HA 0.782 5.132 4.350 0.000 0.000 0.268 344 E C -0.903 175.880 176.600 0.305 0.000 0.953 344 E CA -1.090 55.418 56.400 0.181 0.000 0.810 344 E CB 2.260 32.054 29.700 0.157 0.000 1.369 344 E HN 0.615 nan 8.360 nan 0.000 0.440 345 A N 0.718 123.680 122.820 0.237 0.000 2.286 345 A HA 0.569 4.890 4.320 0.000 0.000 0.286 345 A C -0.081 177.583 177.584 0.133 0.000 1.097 345 A CA -0.326 51.823 52.037 0.186 0.000 0.821 345 A CB 0.741 19.790 19.000 0.081 0.000 1.076 345 A HN 0.507 nan 8.150 nan 0.000 0.490 346 S N 0.448 116.146 115.700 -0.003 0.000 2.718 346 S HA 0.661 5.132 4.470 0.000 0.000 0.300 346 S C -2.262 172.154 174.600 -0.308 0.000 1.117 346 S CA -1.216 56.934 58.200 -0.084 0.000 1.002 346 S CB 1.453 64.588 63.200 -0.107 0.000 1.092 346 S HN 0.486 nan 8.310 nan 0.000 0.542 347 P HA 0.050 nan 4.420 nan 0.000 0.251 347 P C -0.269 176.792 177.300 -0.399 0.000 1.251 347 P CA 0.119 62.909 63.100 -0.517 0.000 0.763 347 P CB -0.599 30.739 31.700 -0.602 0.000 1.067 348 D N 1.426 121.632 120.400 -0.323 0.000 2.426 348 D HA -0.052 4.588 4.640 0.000 0.000 0.261 348 D C 1.151 177.373 176.300 -0.130 0.000 1.245 348 D CA 0.306 54.234 54.000 -0.120 0.000 0.917 348 D CB 0.707 41.455 40.800 -0.085 0.000 1.123 348 D HN 0.025 nan 8.370 nan 0.000 0.508 349 K N 3.462 123.826 120.400 -0.061 0.000 2.127 349 K HA -0.193 4.128 4.320 0.000 0.000 0.208 349 K C 1.933 178.509 176.600 -0.039 0.000 1.047 349 K CA 1.093 57.354 56.287 -0.043 0.000 0.927 349 K CB -0.016 32.490 32.500 0.010 0.000 0.716 349 K HN 0.533 nan 8.250 nan 0.000 0.450 350 M N 0.291 119.885 119.600 -0.010 0.000 2.132 350 M HA -0.112 4.368 4.480 0.000 0.000 0.263 350 M C 2.332 178.545 176.300 -0.145 0.000 1.065 350 M CA 1.115 56.422 55.300 0.011 0.000 1.122 350 M CB -0.812 31.882 32.600 0.157 0.000 1.365 350 M HN 0.163 nan 8.290 nan 0.000 0.411 351 L N 1.039 122.009 121.223 -0.422 0.000 2.017 351 L HA -0.176 4.164 4.340 0.000 0.000 0.208 351 L C 2.457 179.143 176.870 -0.306 0.000 1.073 351 L CA 1.850 56.251 54.840 -0.731 0.000 0.745 351 L CB -0.885 40.624 42.059 -0.916 0.000 0.894 351 L HN 0.284 nan 8.230 nan 0.000 0.432 352 Q N -0.127 119.550 119.800 -0.205 0.000 2.112 352 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 352 Q C 2.121 178.100 176.000 -0.035 0.000 0.987 352 Q CA 1.770 57.509 55.803 -0.106 0.000 0.858 352 Q CB -0.916 27.760 28.738 -0.103 0.000 0.905 352 Q HN 0.691 nan 8.270 nan 0.000 0.420 353 G N 0.770 109.551 108.800 -0.031 0.000 2.408 353 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 353 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 353 G C 1.518 176.469 174.900 0.084 0.000 1.150 353 G CA 0.359 45.481 45.100 0.037 0.000 0.776 353 G HN 0.277 nan 8.290 nan 0.000 0.542 354 R N -0.141 120.370 120.500 0.020 0.000 2.148 354 R HA 0.154 4.495 4.340 0.000 0.000 0.227 354 R C 2.451 178.829 176.300 0.130 0.000 1.103 354 R CA 0.328 56.498 56.100 0.117 0.000 0.983 354 R CB -0.350 29.974 30.300 0.040 0.000 0.874 354 R HN 0.328 nan 8.270 nan 0.000 0.451 355 L N -0.248 121.014 121.223 0.064 0.000 2.127 355 L HA -0.199 4.141 4.340 0.000 0.000 0.211 355 L C 2.193 179.152 176.870 0.150 0.000 1.089 355 L CA 1.281 56.170 54.840 0.082 0.000 0.757 355 L CB -0.360 41.736 42.059 0.063 0.000 0.899 355 L HN 0.191 nan 8.230 nan 0.000 0.434 356 F N 0.412 120.389 119.950 0.044 0.000 2.220 356 F HA 0.106 4.633 4.527 0.000 0.000 0.290 356 F C 2.452 178.278 175.800 0.044 0.000 1.080 356 F CA 0.765 58.790 58.000 0.042 0.000 1.318 356 F CB -0.341 38.668 39.000 0.015 0.000 1.063 356 F HN -0.084 nan 8.300 nan 0.000 0.498 357 A N 0.230 122.911 122.820 -0.231 0.000 1.917 357 A HA -0.235 4.085 4.320 0.000 0.000 0.219 357 A C 2.094 179.405 177.584 -0.455 0.000 1.182 357 A CA 2.120 53.911 52.037 -0.409 0.000 0.633 357 A CB -1.705 17.191 19.000 -0.173 0.000 0.819 357 A HN 0.617 nan 8.150 nan 0.000 0.448 358 Y N -0.150 119.944 120.300 -0.343 0.000 2.133 358 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 358 Y C -0.050 175.552 175.900 -0.498 0.000 1.134 358 Y CA 1.878 59.723 58.100 -0.425 0.000 1.133 358 Y CB -1.442 36.910 38.460 -0.181 0.000 0.987 358 Y HN 0.289 nan 8.280 nan 0.000 0.502 359 P HA -0.144 nan 4.420 nan 0.000 0.217 359 P C 0.825 178.049 177.300 -0.127 0.000 1.150 359 P CA 2.060 65.209 63.100 0.081 0.000 0.832 359 P CB 0.011 31.798 31.700 0.145 0.000 0.787 360 D N -1.550 118.646 120.400 -0.339 0.000 2.084 360 D HA -0.158 4.482 4.640 0.000 0.000 0.194 360 D C 2.024 178.150 176.300 -0.291 0.000 0.990 360 D CA 1.568 55.334 54.000 -0.390 0.000 0.826 360 D CB -0.796 39.483 40.800 -0.869 0.000 0.971 360 D HN -0.039 nan 8.370 nan 0.000 0.453 361 T N -1.934 112.382 114.554 -0.395 0.000 2.915 361 T HA -0.108 4.243 4.350 0.000 0.000 0.269 361 T C 1.503 176.055 174.700 -0.247 0.000 1.071 361 T CA 1.313 63.231 62.100 -0.303 0.000 1.132 361 T CB -0.377 68.255 68.868 -0.393 0.000 0.878 361 T HN 0.338 nan 8.240 nan 0.000 0.479 362 H N -0.035 118.835 119.070 -0.335 0.000 2.423 362 H HA 0.128 4.684 4.556 0.000 0.000 0.297 362 H C 2.564 177.594 175.328 -0.498 0.000 1.075 362 H CA 0.888 56.572 56.048 -0.605 0.000 1.342 362 H CB 0.167 29.157 29.762 -1.287 0.000 1.395 362 H HN 0.230 nan 8.280 nan 0.000 0.530 363 R N -0.539 119.868 120.500 -0.154 0.000 2.189 363 R HA -0.121 4.220 4.340 0.000 0.000 0.223 363 R C 1.838 178.160 176.300 0.035 0.000 1.092 363 R CA 1.269 57.383 56.100 0.024 0.000 0.989 363 R CB -0.053 30.298 30.300 0.085 0.000 0.876 363 R HN 0.493 nan 8.270 nan 0.000 0.457 364 H N 1.057 120.082 119.070 -0.076 0.000 2.300 364 H HA -0.000 4.556 4.556 0.000 0.000 0.312 364 H C 2.126 177.430 175.328 -0.040 0.000 1.057 364 H CA 1.512 57.530 56.048 -0.050 0.000 1.380 364 H CB 0.103 29.829 29.762 -0.060 0.000 1.424 364 H HN 0.048 nan 8.280 nan 0.000 0.534 365 R N 0.056 120.407 120.500 -0.248 0.000 2.189 365 R HA 0.052 4.392 4.340 0.000 0.000 0.218 365 R C 1.300 177.504 176.300 -0.160 0.000 1.074 365 R CA 1.734 57.669 56.100 -0.274 0.000 0.991 365 R CB -0.115 30.144 30.300 -0.068 0.000 0.883 365 R HN 0.413 nan 8.270 nan 0.000 0.457 366 L N -0.728 120.427 121.223 -0.115 0.000 2.433 366 L HA 0.431 4.771 4.340 0.000 0.000 0.200 366 L C 0.708 177.570 176.870 -0.015 0.000 1.059 366 L CA 0.374 55.177 54.840 -0.062 0.000 0.835 366 L CB 0.492 42.511 42.059 -0.067 0.000 1.076 366 L HN 0.494 nan 8.230 nan 0.000 0.481 367 G N -1.218 107.585 108.800 0.006 0.000 2.317 367 G HA2 -0.022 3.938 3.960 0.000 0.000 0.445 367 G HA3 -0.022 3.938 3.960 0.000 0.000 0.445 367 G C -2.679 172.288 174.900 0.111 0.000 1.486 367 G CA -0.794 44.328 45.100 0.036 0.000 0.991 367 G HN -0.234 nan 8.290 nan 0.000 0.660 368 P HA -0.100 nan 4.420 nan 0.000 0.217 368 P C 0.987 178.298 177.300 0.017 0.000 1.151 368 P CA 1.554 64.696 63.100 0.071 0.000 0.849 368 P CB 0.004 31.715 31.700 0.019 0.000 0.787 369 N N -1.725 116.918 118.700 -0.094 0.000 2.451 369 N HA 0.065 4.805 4.740 0.000 0.000 0.264 369 N C 0.805 176.176 175.510 -0.231 0.000 1.167 369 N CA -0.367 52.467 53.050 -0.360 0.000 0.898 369 N CB -0.357 37.729 38.487 -0.669 0.000 1.176 369 N HN 0.295 nan 8.380 nan 0.000 0.507 370 Y N -1.098 119.130 120.300 -0.120 0.000 2.315 370 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 370 Y C 1.274 177.144 175.900 -0.051 0.000 1.154 370 Y CA 0.748 58.799 58.100 -0.082 0.000 1.229 370 Y CB -0.280 38.131 38.460 -0.081 0.000 0.980 370 Y HN 0.117 nan 8.280 nan 0.000 0.540 371 L N 0.264 121.132 121.223 -0.591 0.000 2.465 371 L HA -0.118 4.222 4.340 0.000 0.000 0.224 371 L C 1.987 178.861 176.870 0.007 0.000 1.145 371 L CA 0.874 55.507 54.840 -0.344 0.000 0.834 371 L CB -0.655 41.174 42.059 -0.383 0.000 0.944 371 L HN 0.488 nan 8.230 nan 0.000 0.451 372 H N -0.413 118.580 119.070 -0.128 0.000 2.512 372 H HA 0.122 4.678 4.556 0.000 0.000 0.279 372 H C 0.858 176.161 175.328 -0.041 0.000 0.999 372 H CA -0.431 55.577 56.048 -0.067 0.000 1.283 372 H CB 0.400 30.135 29.762 -0.045 0.000 1.421 372 H HN 0.222 nan 8.280 nan 0.000 0.554 373 I N 2.849 123.472 120.570 0.088 0.000 2.662 373 I HA -0.082 4.088 4.170 0.000 0.000 0.285 373 I C -1.369 174.757 176.117 0.016 0.000 1.161 373 I CA -1.400 59.925 61.300 0.042 0.000 1.415 373 I CB 0.804 38.816 38.000 0.021 0.000 1.385 373 I HN -0.047 nan 8.210 nan 0.000 0.552 374 P HA -0.280 nan 4.420 nan 0.000 0.221 374 P C 1.726 179.007 177.300 -0.032 0.000 1.160 374 P CA 1.247 64.317 63.100 -0.050 0.000 0.933 374 P CB 0.150 31.799 31.700 -0.085 0.000 0.793 375 V N -0.766 119.137 119.914 -0.017 0.000 2.594 375 V HA -0.192 3.928 4.120 0.000 0.000 0.253 375 V C 1.582 177.757 176.094 0.135 0.000 1.069 375 V CA 2.042 64.377 62.300 0.059 0.000 1.082 375 V CB -0.964 30.889 31.823 0.049 0.000 0.680 375 V HN 0.125 nan 8.190 nan 0.000 0.469 376 N N -1.192 117.540 118.700 0.053 0.000 2.392 376 N HA 0.051 4.791 4.740 0.000 0.000 0.177 376 N C 0.656 176.213 175.510 0.078 0.000 1.066 376 N CA 0.530 53.594 53.050 0.023 0.000 0.895 376 N CB -0.356 38.113 38.487 -0.031 0.000 0.988 376 N HN 0.476 nan 8.380 nan 0.000 0.457 377 C N 4.437 123.801 119.300 0.107 0.000 2.648 377 C HA 0.134 4.594 4.460 0.000 0.000 0.419 377 C C -1.775 173.346 174.990 0.220 0.000 1.352 377 C CA -1.178 57.903 59.018 0.106 0.000 1.816 377 C CB 0.076 27.852 27.740 0.060 0.000 2.598 377 C HN 0.255 nan 8.230 nan 0.000 0.598 378 P HA 0.090 nan 4.420 nan 0.000 0.231 378 P C -0.109 177.232 177.300 0.069 0.000 1.811 378 P CA 0.064 63.239 63.100 0.125 0.000 1.051 378 P CB -0.594 31.129 31.700 0.038 0.000 1.951 379 Y N 0.698 121.006 120.300 0.014 0.000 2.716 379 Y HA 0.058 4.608 4.550 0.000 0.000 0.302 379 Y C 1.278 177.151 175.900 -0.045 0.000 1.160 379 Y CA 0.263 58.326 58.100 -0.062 0.000 1.362 379 Y CB -0.540 37.833 38.460 -0.144 0.000 0.988 379 Y HN -0.006 nan 8.280 nan 0.000 0.546 380 R N 0.717 121.021 120.500 -0.327 0.000 2.546 380 R HA 0.610 4.950 4.340 0.000 0.000 0.320 380 R C -0.438 175.799 176.300 -0.105 0.000 1.021 380 R CA 0.331 56.291 56.100 -0.234 0.000 1.088 380 R CB 0.649 30.758 30.300 -0.319 0.000 1.278 380 R HN 0.313 nan 8.270 nan 0.000 0.557 381 A N 0.873 123.651 122.820 -0.069 0.000 2.515 381 A HA 0.479 4.799 4.320 0.000 0.000 0.298 381 A C -1.201 176.360 177.584 -0.039 0.000 1.059 381 A CA -0.804 51.204 52.037 -0.048 0.000 0.698 381 A CB 1.321 20.295 19.000 -0.043 0.000 1.289 381 A HN 0.237 nan 8.150 nan 0.000 0.404 382 R N 1.904 122.379 120.500 -0.042 0.000 2.202 382 R HA 0.505 4.845 4.340 0.000 0.000 0.334 382 R C -1.292 174.974 176.300 -0.057 0.000 1.036 382 R CA -0.231 55.841 56.100 -0.047 0.000 0.878 382 R CB 0.502 30.773 30.300 -0.048 0.000 1.067 382 R HN 0.463 nan 8.270 nan 0.000 0.457 383 V N 4.200 124.077 119.914 -0.063 0.000 2.455 383 V HA 0.469 4.589 4.120 0.000 0.000 0.273 383 V C 0.014 176.051 176.094 -0.096 0.000 1.045 383 V CA -0.121 62.136 62.300 -0.072 0.000 0.976 383 V CB 0.970 32.752 31.823 -0.069 0.000 0.993 383 V HN 0.904 nan 8.190 nan 0.000 0.475 384 A N 6.254 129.005 122.820 -0.115 0.000 2.442 384 A HA 0.797 5.117 4.320 0.000 0.000 0.284 384 A C -0.335 177.112 177.584 -0.227 0.000 1.058 384 A CA -0.671 51.266 52.037 -0.167 0.000 0.738 384 A CB 1.055 19.962 19.000 -0.154 0.000 1.242 384 A HN 0.917 nan 8.150 nan 0.000 0.421 385 N N -0.035 118.480 118.700 -0.308 0.000 3.588 385 N HA 0.310 5.050 4.740 0.000 0.000 0.340 385 N C -1.033 174.105 175.510 -0.620 0.000 1.609 385 N CA -0.600 52.219 53.050 -0.385 0.000 0.811 385 N CB 0.642 39.052 38.487 -0.128 0.000 2.184 385 N HN 0.297 nan 8.380 nan 0.000 0.577 386 Y N 0.057 120.325 120.300 -0.053 0.000 2.681 386 Y HA 0.328 4.879 4.550 0.001 0.000 0.267 386 Y C 0.010 175.922 175.900 0.020 0.000 1.166 386 Y CA -0.416 57.678 58.100 -0.010 0.000 1.209 386 Y CB 0.508 38.974 38.460 0.010 0.000 1.161 386 Y HN 0.171 nan 8.280 nan 0.000 0.534 387 Q N 1.381 121.221 119.800 0.068 0.000 2.243 387 Q HA 0.543 4.884 4.340 0.000 0.000 0.252 387 Q C -0.173 175.859 176.000 0.053 0.000 0.909 387 Q CA -0.547 55.298 55.803 0.069 0.000 0.922 387 Q CB 1.449 30.217 28.738 0.050 0.000 1.215 387 Q HN 0.150 nan 8.270 nan 0.000 0.427 388 R N 1.678 122.217 120.500 0.064 0.000 2.799 388 R HA 0.341 4.681 4.340 0.000 0.000 0.270 388 R C -0.641 175.691 176.300 0.053 0.000 1.010 388 R CA -0.631 55.503 56.100 0.058 0.000 0.916 388 R CB 1.175 31.512 30.300 0.061 0.000 1.228 388 R HN 0.713 nan 8.270 nan 0.000 0.469 389 D N -0.025 120.406 120.400 0.053 0.000 3.307 389 D HA -0.211 4.429 4.640 0.000 0.000 0.197 389 D C 0.446 176.760 176.300 0.023 0.000 1.363 389 D CA 2.100 56.125 54.000 0.042 0.000 1.100 389 D CB -1.109 39.713 40.800 0.036 0.000 0.616 389 D HN 0.927 nan 8.370 nan 0.000 0.719 390 G N -1.335 107.474 108.800 0.014 0.000 2.690 390 G HA2 0.140 4.101 3.960 0.000 0.000 0.686 390 G HA3 0.140 4.101 3.960 0.000 0.000 0.686 390 G C -2.912 171.981 174.900 -0.011 0.000 1.277 390 G CA -0.415 44.682 45.100 -0.004 0.000 0.799 390 G HN 0.506 nan 8.290 nan 0.000 0.613 391 P HA 0.312 nan 4.420 nan 0.000 0.265 391 P C 0.798 178.088 177.300 -0.017 0.000 1.187 391 P CA 0.254 63.350 63.100 -0.006 0.000 0.766 391 P CB 0.268 31.966 31.700 -0.002 0.000 0.820 392 M N -0.446 119.155 119.600 0.003 0.000 2.303 392 M HA -0.184 4.296 4.480 0.000 0.000 0.189 392 M C -0.268 176.048 176.300 0.025 0.000 0.688 392 M CA 0.168 55.478 55.300 0.016 0.000 0.479 392 M CB -2.439 30.170 32.600 0.015 0.000 1.094 392 M HN 0.393 nan 8.290 nan 0.000 0.907 393 C N 1.938 121.265 119.300 0.046 0.000 2.459 393 C HA 0.272 4.732 4.460 0.000 0.000 0.358 393 C C 1.747 176.833 174.990 0.160 0.000 1.162 393 C CA -0.281 58.807 59.018 0.118 0.000 1.559 393 C CB -0.599 27.198 27.740 0.095 0.000 2.132 393 C HN 0.624 nan 8.230 nan 0.000 0.536 394 M N 3.722 123.482 119.600 0.267 0.000 2.633 394 M HA 0.176 4.657 4.480 0.000 0.000 0.226 394 M C 0.865 177.185 176.300 0.034 0.000 1.137 394 M CA 0.921 56.304 55.300 0.139 0.000 1.020 394 M CB -0.558 32.122 32.600 0.133 0.000 1.675 394 M HN 0.747 nan 8.290 nan 0.000 0.500 395 Q N -1.135 118.658 119.800 -0.012 0.000 3.226 395 Q HA 0.209 4.549 4.340 0.000 0.000 0.276 395 Q C 0.436 176.407 176.000 -0.048 0.000 1.029 395 Q CA -0.479 55.266 55.803 -0.098 0.000 0.854 395 Q CB 0.505 29.087 28.738 -0.260 0.000 1.567 395 Q HN 0.201 nan 8.270 nan 0.000 0.481 396 D N -0.411 119.952 120.400 -0.062 0.000 2.363 396 D HA -0.095 4.545 4.640 0.000 0.000 0.226 396 D C 0.091 176.375 176.300 -0.027 0.000 1.020 396 D CA 0.296 54.274 54.000 -0.037 0.000 0.892 396 D CB -0.251 40.524 40.800 -0.042 0.000 0.900 396 D HN 0.578 nan 8.370 nan 0.000 0.531 397 N N 1.103 119.786 118.700 -0.028 0.000 2.725 397 N HA -0.297 4.443 4.740 0.000 0.000 0.249 397 N C -0.546 174.951 175.510 -0.021 0.000 1.103 397 N CA 1.175 54.225 53.050 0.001 0.000 0.707 397 N CB -1.550 36.954 38.487 0.028 0.000 1.043 397 N HN 0.503 nan 8.380 nan 0.000 0.553 398 Q N -3.437 116.333 119.800 -0.050 0.000 2.489 398 Q HA -0.223 4.117 4.340 0.000 0.000 0.259 398 Q C 1.081 177.053 176.000 -0.046 0.000 0.934 398 Q CA 1.332 57.097 55.803 -0.063 0.000 1.131 398 Q CB -1.731 26.956 28.738 -0.085 0.000 1.472 398 Q HN 0.990 nan 8.270 nan 0.000 0.560 399 G N -0.700 108.081 108.800 -0.031 0.000 2.614 399 G HA2 -0.360 3.600 3.960 0.000 0.000 0.303 399 G HA3 -0.360 3.600 3.960 0.000 0.000 0.303 399 G C 0.520 175.412 174.900 -0.013 0.000 1.270 399 G CA 0.329 45.417 45.100 -0.021 0.000 0.988 399 G HN 0.886 nan 8.290 nan 0.000 0.551 400 G N 0.527 109.320 108.800 -0.011 0.000 3.371 400 G HA2 0.630 4.590 3.960 0.000 0.000 0.248 400 G HA3 0.630 4.590 3.960 0.000 0.000 0.248 400 G C 0.736 175.633 174.900 -0.005 0.000 1.161 400 G CA 1.201 46.298 45.100 -0.005 0.000 0.796 400 G HN 1.798 nan 8.290 nan 0.000 0.539 401 A N 1.116 123.927 122.820 -0.015 0.000 2.540 401 A HA 0.482 4.802 4.320 0.000 0.000 0.239 401 A C -1.905 175.682 177.584 0.006 0.000 1.061 401 A CA -0.722 51.304 52.037 -0.019 0.000 0.758 401 A CB 0.028 18.989 19.000 -0.065 0.000 0.991 401 A HN 0.190 nan 8.150 nan 0.000 0.502 402 P HA -0.021 nan 4.420 nan 0.000 0.260 402 P C 0.282 177.665 177.300 0.138 0.000 1.172 402 P CA 0.509 63.645 63.100 0.060 0.000 0.760 402 P CB 0.209 31.917 31.700 0.013 0.000 0.773 403 N N 2.402 121.250 118.700 0.247 0.000 2.276 403 N HA 0.022 4.762 4.740 0.000 0.000 0.212 403 N C -0.527 175.280 175.510 0.494 0.000 1.127 403 N CA -0.555 52.711 53.050 0.360 0.000 0.834 403 N CB -0.092 38.537 38.487 0.237 0.000 1.014 403 N HN 0.427 nan 8.380 nan 0.000 0.491 404 Y N -2.558 117.910 120.300 0.280 0.000 2.512 404 Y HA 0.636 5.186 4.550 0.000 0.000 0.348 404 Y C -1.698 174.039 175.900 -0.272 0.000 0.990 404 Y CA -1.759 56.347 58.100 0.010 0.000 1.033 404 Y CB 0.939 39.416 38.460 0.029 0.000 1.259 404 Y HN -0.093 nan 8.280 nan 0.000 0.461 405 Y N 4.668 124.591 120.300 -0.629 0.000 2.391 405 Y HA 0.678 5.229 4.550 0.001 0.000 0.341 405 Y C -2.492 173.273 175.900 -0.226 0.000 0.965 405 Y CA -2.936 54.751 58.100 -0.689 0.000 1.067 405 Y CB 1.729 39.551 38.460 -1.062 0.000 1.199 405 Y HN 0.764 nan 8.280 nan 0.000 0.450 406 P HA 0.355 nan 4.420 nan 0.000 0.276 406 P C -1.581 175.603 177.300 -0.193 0.000 1.261 406 P CA -0.430 62.290 63.100 -0.633 0.000 0.800 406 P CB 1.437 32.800 31.700 -0.561 0.000 1.066 407 N N -1.853 116.776 118.700 -0.118 0.000 2.708 407 N HA 0.130 4.870 4.740 0.000 0.000 0.257 407 N C -0.725 174.805 175.510 0.033 0.000 1.373 407 N CA -0.761 52.283 53.050 -0.010 0.000 0.843 407 N CB 1.158 39.476 38.487 -0.281 0.000 1.503 407 N HN 0.220 nan 8.380 nan 0.000 0.504 408 S N 0.044 115.764 115.700 0.033 0.000 2.574 408 S HA 0.292 4.762 4.470 0.000 0.000 0.242 408 S C -0.407 173.879 174.600 -0.523 0.000 0.982 408 S CA -0.459 57.593 58.200 -0.248 0.000 0.977 408 S CB -0.704 62.276 63.200 -0.367 0.000 0.814 408 S HN 0.477 nan 8.310 nan 0.000 0.464 409 F N 1.043 121.011 119.950 0.030 0.000 2.668 409 F HA 0.385 4.912 4.527 -0.000 0.000 0.301 409 F C 1.583 177.399 175.800 0.027 0.000 1.106 409 F CA -0.326 57.694 58.000 0.034 0.000 1.289 409 F CB 0.379 39.407 39.000 0.047 0.000 1.006 409 F HN 0.293 nan 8.300 nan 0.000 0.535 410 G N 0.614 109.480 108.800 0.111 0.000 2.143 410 G HA2 -0.156 3.804 3.960 0.000 0.000 0.249 410 G HA3 -0.156 3.804 3.960 0.000 0.000 0.249 410 G C 0.478 175.432 174.900 0.090 0.000 0.981 410 G CA -0.068 45.084 45.100 0.086 0.000 0.665 410 G HN 0.658 nan 8.290 nan 0.000 0.528 411 A N 0.207 123.104 122.820 0.128 0.000 2.327 411 A HA 0.720 5.040 4.320 0.000 0.000 0.255 411 A C -1.160 176.478 177.584 0.090 0.000 1.099 411 A CA -0.624 51.466 52.037 0.090 0.000 0.801 411 A CB -0.096 19.001 19.000 0.162 0.000 1.062 411 A HN 0.223 nan 8.150 nan 0.000 0.496 412 P HA 0.021 nan 4.420 nan 0.000 0.263 412 P C -0.483 176.813 177.300 -0.007 0.000 1.168 412 P CA 0.800 63.847 63.100 -0.088 0.000 0.759 412 P CB 0.300 31.832 31.700 -0.280 0.000 0.782 413 E N 2.094 122.296 120.200 0.003 0.000 2.227 413 E HA 0.139 4.490 4.350 0.000 0.000 0.268 413 E C 0.010 176.617 176.600 0.012 0.000 0.907 413 E CA -0.693 55.749 56.400 0.070 0.000 0.786 413 E CB 1.364 31.139 29.700 0.125 0.000 1.191 413 E HN 0.465 nan 8.360 nan 0.000 0.411 414 Q N 1.123 120.965 119.800 0.070 0.000 2.364 414 Q HA 0.197 4.537 4.340 0.000 0.000 0.267 414 Q C -0.499 175.535 176.000 0.057 0.000 0.999 414 Q CA -0.278 55.558 55.803 0.054 0.000 0.886 414 Q CB 0.604 29.422 28.738 0.133 0.000 1.243 414 Q HN 0.045 nan 8.270 nan 0.000 0.415 415 Q N 2.810 122.627 119.800 0.030 0.000 2.431 415 Q HA 0.264 4.604 4.340 0.000 0.000 0.249 415 Q C -2.013 174.002 176.000 0.025 0.000 1.025 415 Q CA -2.433 53.384 55.803 0.023 0.000 0.835 415 Q CB 1.596 30.337 28.738 0.006 0.000 1.207 415 Q HN 0.545 nan 8.270 nan 0.000 0.490 416 P HA -0.263 nan 4.420 nan 0.000 0.218 416 P C 0.972 178.284 177.300 0.019 0.000 1.152 416 P CA 1.722 64.838 63.100 0.027 0.000 0.857 416 P CB 0.283 31.998 31.700 0.025 0.000 0.787 417 S N -0.786 114.921 115.700 0.013 0.000 2.440 417 S HA -0.121 4.349 4.470 0.000 0.000 0.238 417 S C 1.896 176.500 174.600 0.007 0.000 1.010 417 S CA 1.103 59.307 58.200 0.007 0.000 0.972 417 S CB -1.171 62.029 63.200 0.001 0.000 0.774 417 S HN 0.173 nan 8.310 nan 0.000 0.501 418 A N 0.443 123.268 122.820 0.008 0.000 2.238 418 A HA 0.453 4.773 4.320 0.000 0.000 0.208 418 A C 0.725 178.320 177.584 0.018 0.000 1.177 418 A CA -0.316 51.724 52.037 0.006 0.000 0.804 418 A CB -0.444 18.556 19.000 0.000 0.000 0.823 418 A HN 0.499 nan 8.150 nan 0.000 0.482 419 L N 1.172 122.410 121.223 0.025 0.000 2.514 419 L HA 0.140 4.480 4.340 0.000 0.000 0.280 419 L C 0.160 177.056 176.870 0.044 0.000 1.223 419 L CA 0.195 55.055 54.840 0.033 0.000 0.864 419 L CB 0.172 42.249 42.059 0.029 0.000 1.118 419 L HN 0.370 nan 8.230 nan 0.000 0.494 420 E N 1.882 122.114 120.200 0.054 0.000 2.392 420 E HA 0.130 4.480 4.350 0.000 0.000 0.256 420 E C -0.751 175.909 176.600 0.100 0.000 1.145 420 E CA -0.031 56.419 56.400 0.082 0.000 0.929 420 E CB 0.183 29.934 29.700 0.086 0.000 0.998 420 E HN 0.576 nan 8.360 nan 0.000 0.442 421 H N 0.267 119.358 119.070 0.035 0.000 2.767 421 H HA 0.258 4.815 4.556 0.001 0.000 0.316 421 H C -0.777 174.581 175.328 0.050 0.000 1.059 421 H CA -0.400 55.663 56.048 0.025 0.000 1.461 421 H CB 0.472 30.243 29.762 0.015 0.000 1.475 421 H HN 0.379 nan 8.280 nan 0.000 0.531 422 S N 5.607 121.040 115.700 -0.445 0.000 2.489 422 S HA 0.549 5.019 4.470 0.000 0.000 0.291 422 S C -0.284 174.084 174.600 -0.387 0.000 1.151 422 S CA -0.914 57.117 58.200 -0.283 0.000 1.082 422 S CB 1.009 64.129 63.200 -0.135 0.000 1.019 422 S HN 0.583 nan 8.310 nan 0.000 0.492 423 I N 1.708 122.184 120.570 -0.156 0.000 2.740 423 I HA 0.417 4.587 4.170 0.000 0.000 0.303 423 I C -0.242 175.740 176.117 -0.225 0.000 1.044 423 I CA -0.895 60.297 61.300 -0.180 0.000 1.064 423 I CB 2.037 39.924 38.000 -0.188 0.000 1.249 423 I HN 0.504 nan 8.210 nan 0.000 0.433 424 Q N 3.770 123.427 119.800 -0.239 0.000 2.290 424 Q HA 0.396 4.736 4.340 0.000 0.000 0.259 424 Q C -1.855 173.995 176.000 -0.250 0.000 0.941 424 Q CA -0.371 55.348 55.803 -0.141 0.000 0.912 424 Q CB 1.332 30.034 28.738 -0.060 0.000 1.244 424 Q HN 0.435 nan 8.270 nan 0.000 0.441 425 Y N 0.371 120.689 120.300 0.030 0.000 2.446 425 Y HA 0.484 5.033 4.550 -0.000 0.000 0.338 425 Y C 0.297 176.207 175.900 0.018 0.000 1.055 425 Y CA -0.536 57.575 58.100 0.019 0.000 1.101 425 Y CB 2.371 40.832 38.460 0.002 0.000 1.221 425 Y HN 0.423 nan 8.280 nan 0.000 0.460 426 S N 0.575 116.378 115.700 0.172 0.000 2.541 426 S HA 0.862 5.333 4.470 0.000 0.000 0.280 426 S C -0.509 174.143 174.600 0.087 0.000 1.112 426 S CA -0.071 58.194 58.200 0.107 0.000 0.925 426 S CB 1.592 64.834 63.200 0.071 0.000 1.067 426 S HN 1.166 nan 8.310 nan 0.000 0.479 427 G N 2.270 111.126 108.800 0.094 0.000 2.351 427 G HA2 0.137 4.097 3.960 0.000 0.000 0.353 427 G HA3 0.137 4.097 3.960 0.000 0.000 0.353 427 G C -1.756 173.246 174.900 0.169 0.000 1.358 427 G CA -0.962 44.209 45.100 0.119 0.000 0.995 427 G HN 0.628 nan 8.290 nan 0.000 0.611 428 E N -1.138 119.218 120.200 0.261 0.000 2.373 428 E HA 0.408 4.758 4.350 0.000 0.000 0.263 428 E C -0.103 176.646 176.600 0.248 0.000 1.073 428 E CA -0.523 55.999 56.400 0.204 0.000 0.894 428 E CB 1.979 31.760 29.700 0.135 0.000 1.008 428 E HN 0.278 nan 8.360 nan 0.000 0.420 429 V N 3.949 123.938 119.914 0.126 0.000 2.339 429 V HA 0.251 4.371 4.120 0.000 0.000 0.261 429 V C 0.203 176.317 176.094 0.033 0.000 1.058 429 V CA 0.239 62.602 62.300 0.105 0.000 0.897 429 V CB -0.645 31.209 31.823 0.052 0.000 1.052 429 V HN 0.650 nan 8.190 nan 0.000 0.480 430 R N 3.705 124.215 120.500 0.016 0.000 2.835 430 R HA 0.573 4.913 4.340 0.000 0.000 0.271 430 R C -1.176 175.012 176.300 -0.186 0.000 1.013 430 R CA -1.241 54.760 56.100 -0.165 0.000 0.876 430 R CB 1.450 31.546 30.300 -0.340 0.000 1.348 430 R HN 0.301 nan 8.270 nan 0.000 0.453 431 R N 0.925 121.294 120.500 -0.219 0.000 2.205 431 R HA 0.285 4.625 4.340 0.000 0.000 0.342 431 R C -1.024 175.156 176.300 -0.200 0.000 1.058 431 R CA -0.207 55.828 56.100 -0.108 0.000 0.904 431 R CB 0.216 30.481 30.300 -0.059 0.000 1.089 431 R HN 0.255 nan 8.270 nan 0.000 0.471 432 F N 1.912 121.867 119.950 0.008 0.000 2.411 432 F HA 0.128 4.655 4.527 -0.000 0.000 0.355 432 F C 1.044 176.856 175.800 0.019 0.000 1.117 432 F CA -0.759 57.249 58.000 0.015 0.000 1.139 432 F CB 0.671 39.682 39.000 0.018 0.000 1.120 432 F HN 0.412 nan 8.300 nan 0.000 0.493 433 N N 1.324 120.115 118.700 0.152 0.000 2.492 433 N HA 0.092 4.832 4.740 0.000 0.000 0.262 433 N C 0.428 176.009 175.510 0.119 0.000 1.202 433 N CA 0.268 53.380 53.050 0.104 0.000 0.926 433 N CB 0.724 39.248 38.487 0.061 0.000 1.078 433 N HN 0.698 nan 8.380 nan 0.000 0.454 434 T N -0.368 114.242 114.554 0.093 0.000 3.275 434 T HA 0.364 4.714 4.350 0.000 0.000 0.298 434 T C 1.175 175.909 174.700 0.057 0.000 0.988 434 T CA 0.028 62.177 62.100 0.082 0.000 0.936 434 T CB -0.070 68.851 68.868 0.088 0.000 1.159 434 T HN 0.383 nan 8.240 nan 0.000 0.519 435 A N 2.580 125.426 122.820 0.044 0.000 2.019 435 A HA 0.023 4.343 4.320 0.000 0.000 0.219 435 A C 1.668 179.259 177.584 0.012 0.000 1.164 435 A CA 1.232 53.281 52.037 0.021 0.000 0.644 435 A CB -0.680 18.326 19.000 0.011 0.000 0.805 435 A HN 0.669 nan 8.150 nan 0.000 0.449 436 N N -0.089 118.625 118.700 0.023 0.000 2.238 436 N HA 0.140 4.880 4.740 0.000 0.000 0.222 436 N C -0.976 174.552 175.510 0.030 0.000 1.133 436 N CA -0.156 52.905 53.050 0.019 0.000 0.854 436 N CB 0.405 38.903 38.487 0.018 0.000 1.041 436 N HN 0.171 nan 8.380 nan 0.000 0.510 437 D N 2.053 122.478 120.400 0.041 0.000 2.745 437 D HA -0.036 4.604 4.640 0.000 0.000 0.229 437 D C -0.523 175.820 176.300 0.071 0.000 1.088 437 D CA 0.485 54.522 54.000 0.061 0.000 1.054 437 D CB -0.520 40.323 40.800 0.071 0.000 1.132 437 D HN 0.129 nan 8.370 nan 0.000 0.464 438 D N 0.979 121.418 120.400 0.065 0.000 3.845 438 D HA -0.229 4.411 4.640 0.000 0.000 0.227 438 D C -0.386 175.925 176.300 0.019 0.000 1.092 438 D CA 0.478 54.524 54.000 0.076 0.000 1.148 438 D CB -0.641 40.278 40.800 0.197 0.000 0.803 438 D HN 0.455 nan 8.370 nan 0.000 0.395 439 N N 1.563 120.254 118.700 -0.015 0.000 2.235 439 N HA 0.119 4.859 4.740 0.000 0.000 0.209 439 N C 1.402 176.866 175.510 -0.077 0.000 1.122 439 N CA 0.321 53.336 53.050 -0.058 0.000 0.845 439 N CB 0.873 39.323 38.487 -0.062 0.000 1.004 439 N HN 0.331 nan 8.380 nan 0.000 0.499 440 V N -5.682 114.201 119.914 -0.052 0.000 3.229 440 V HA 0.153 4.273 4.120 0.000 0.000 0.239 440 V C 1.849 177.923 176.094 -0.033 0.000 1.390 440 V CA 0.190 62.468 62.300 -0.037 0.000 1.231 440 V CB -0.192 31.632 31.823 0.002 0.000 1.025 440 V HN -0.055 nan 8.190 nan 0.000 0.461 441 T N 1.440 115.998 114.554 0.005 0.000 2.565 441 T HA -0.339 4.011 4.350 0.000 0.000 0.265 441 T C 1.902 176.587 174.700 -0.024 0.000 1.082 441 T CA 3.031 65.164 62.100 0.056 0.000 1.173 441 T CB -0.517 68.493 68.868 0.237 0.000 0.864 441 T HN 0.657 nan 8.240 nan 0.000 0.425 442 Q N 0.131 119.805 119.800 -0.210 0.000 2.297 442 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 442 Q C 2.556 178.340 176.000 -0.360 0.000 0.962 442 Q CA 0.821 56.444 55.803 -0.299 0.000 0.879 442 Q CB -0.221 28.230 28.738 -0.478 0.000 0.947 442 Q HN 0.429 nan 8.270 nan 0.000 0.462 443 V N 0.618 120.298 119.914 -0.389 0.000 2.453 443 V HA -0.226 3.894 4.120 0.000 0.000 0.247 443 V C 2.249 178.433 176.094 0.149 0.000 1.048 443 V CA 1.829 64.037 62.300 -0.154 0.000 1.049 443 V CB -0.572 31.213 31.823 -0.063 0.000 0.672 443 V HN 0.275 nan 8.190 nan 0.000 0.457 444 R N 0.658 121.230 120.500 0.121 0.000 2.092 444 R HA -0.112 4.228 4.340 0.000 0.000 0.231 444 R C 2.264 178.677 176.300 0.188 0.000 1.119 444 R CA 1.509 57.729 56.100 0.199 0.000 0.970 444 R CB -0.432 29.981 30.300 0.188 0.000 0.864 444 R HN 0.476 nan 8.270 nan 0.000 0.440 445 A N 0.337 123.244 122.820 0.145 0.000 1.902 445 A HA -0.175 4.146 4.320 0.000 0.000 0.217 445 A C 1.941 179.634 177.584 0.181 0.000 1.181 445 A CA 1.197 53.317 52.037 0.140 0.000 0.623 445 A CB -0.742 18.333 19.000 0.125 0.000 0.818 445 A HN 0.533 nan 8.150 nan 0.000 0.443 446 F N -0.888 119.121 119.950 0.099 0.000 2.102 446 F HA -0.167 4.360 4.527 0.000 0.000 0.298 446 F C 2.098 177.951 175.800 0.089 0.000 1.105 446 F CA 1.700 59.792 58.000 0.153 0.000 1.239 446 F CB -0.683 38.507 39.000 0.316 0.000 0.991 446 F HN 0.366 nan 8.300 nan 0.000 0.474 447 Y N 0.044 120.248 120.300 -0.160 0.000 2.145 447 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 447 Y C 2.231 177.923 175.900 -0.345 0.000 1.145 447 Y CA 2.311 60.176 58.100 -0.392 0.000 1.148 447 Y CB -0.426 37.812 38.460 -0.370 0.000 0.981 447 Y HN -0.066 nan 8.280 nan 0.000 0.507 448 V N 0.478 120.297 119.914 -0.158 0.000 2.302 448 V HA -0.260 3.860 4.120 0.000 0.000 0.243 448 V C 1.438 177.422 176.094 -0.183 0.000 1.036 448 V CA 2.407 64.588 62.300 -0.200 0.000 1.020 448 V CB -0.670 31.134 31.823 -0.030 0.000 0.657 448 V HN 0.444 nan 8.190 nan 0.000 0.453 449 N N -0.142 118.499 118.700 -0.099 0.000 2.336 449 N HA -0.038 4.702 4.740 0.000 0.000 0.177 449 N C 1.612 177.068 175.510 -0.090 0.000 1.018 449 N CA 0.830 53.840 53.050 -0.067 0.000 0.878 449 N CB 0.106 38.598 38.487 0.008 0.000 0.997 449 N HN 0.266 nan 8.380 nan 0.000 0.433 450 V N 1.629 121.469 119.914 -0.122 0.000 2.446 450 V HA 0.034 4.154 4.120 0.000 0.000 0.244 450 V C 0.956 176.907 176.094 -0.239 0.000 1.039 450 V CA 0.884 63.111 62.300 -0.122 0.000 1.045 450 V CB -0.332 31.489 31.823 -0.003 0.000 0.681 450 V HN 0.175 nan 8.190 nan 0.000 0.459 451 L N 1.426 122.395 121.223 -0.423 0.000 2.379 451 L HA 0.384 4.724 4.340 0.000 0.000 0.269 451 L C 0.168 176.841 176.870 -0.328 0.000 1.084 451 L CA -0.442 54.151 54.840 -0.411 0.000 0.802 451 L CB 0.831 42.535 42.059 -0.592 0.000 1.175 451 L HN 0.400 nan 8.230 nan 0.000 0.448 452 N N -0.604 117.947 118.700 -0.248 0.000 2.643 452 N HA 0.143 4.883 4.740 0.000 0.000 0.305 452 N C 0.466 175.850 175.510 -0.210 0.000 1.283 452 N CA -0.678 52.254 53.050 -0.197 0.000 0.946 452 N CB 0.440 38.852 38.487 -0.126 0.000 1.149 452 N HN 0.369 nan 8.380 nan 0.000 0.600 453 E N -0.191 119.918 120.200 -0.152 0.000 2.051 453 E HA -0.159 4.191 4.350 0.000 0.000 0.192 453 E C 1.221 177.769 176.600 -0.085 0.000 0.991 453 E CA 1.377 57.703 56.400 -0.123 0.000 0.799 453 E CB -0.289 29.363 29.700 -0.080 0.000 0.748 453 E HN 0.617 nan 8.360 nan 0.000 0.449 454 E N 0.580 120.740 120.200 -0.067 0.000 2.077 454 E HA -0.167 4.183 4.350 0.000 0.000 0.193 454 E C 2.154 178.726 176.600 -0.046 0.000 0.989 454 E CA 1.126 57.503 56.400 -0.039 0.000 0.800 454 E CB -0.234 29.446 29.700 -0.032 0.000 0.746 454 E HN 0.347 nan 8.360 nan 0.000 0.452 455 Q N -0.072 119.676 119.800 -0.085 0.000 2.172 455 Q HA -0.007 4.334 4.340 0.000 0.000 0.200 455 Q C 2.163 178.096 176.000 -0.111 0.000 0.964 455 Q CA 0.885 56.632 55.803 -0.092 0.000 0.855 455 Q CB -0.036 28.622 28.738 -0.132 0.000 0.918 455 Q HN 0.182 nan 8.270 nan 0.000 0.444 456 R N 0.725 121.118 120.500 -0.177 0.000 2.073 456 R HA -0.078 4.263 4.340 0.000 0.000 0.229 456 R C 2.250 178.530 176.300 -0.033 0.000 1.120 456 R CA 1.068 57.059 56.100 -0.183 0.000 0.967 456 R CB -0.152 29.934 30.300 -0.357 0.000 0.862 456 R HN 0.092 nan 8.270 nan 0.000 0.436 457 K N 1.132 121.535 120.400 0.005 0.000 2.032 457 K HA -0.173 4.147 4.320 0.000 0.000 0.209 457 K C 2.122 178.708 176.600 -0.024 0.000 1.048 457 K CA 1.468 57.780 56.287 0.042 0.000 0.927 457 K CB 0.050 32.619 32.500 0.115 0.000 0.712 457 K HN 0.077 nan 8.250 nan 0.000 0.441 458 R N 0.362 120.867 120.500 0.008 0.000 2.081 458 R HA -0.139 4.201 4.340 0.000 0.000 0.235 458 R C 2.425 178.764 176.300 0.064 0.000 1.131 458 R CA 1.248 57.370 56.100 0.037 0.000 0.960 458 R CB -0.508 29.818 30.300 0.045 0.000 0.856 458 R HN 0.204 nan 8.270 nan 0.000 0.436 459 L N 0.905 122.170 121.223 0.070 0.000 1.990 459 L HA -0.243 4.097 4.340 0.000 0.000 0.213 459 L C 2.105 179.026 176.870 0.085 0.000 1.072 459 L CA 1.770 56.697 54.840 0.145 0.000 0.755 459 L CB -0.785 41.370 42.059 0.159 0.000 0.889 459 L HN 0.184 nan 8.230 nan 0.000 0.432 460 C N -0.087 119.193 119.300 -0.033 0.000 2.429 460 C HA -0.132 4.329 4.460 0.000 0.000 0.277 460 C C 2.564 177.458 174.990 -0.160 0.000 1.262 460 C CA 1.013 59.917 59.018 -0.189 0.000 1.733 460 C CB -1.053 26.396 27.740 -0.484 0.000 2.010 460 C HN 0.621 nan 8.230 nan 0.000 0.483 461 E N 0.990 121.140 120.200 -0.085 0.000 2.110 461 E HA -0.175 4.175 4.350 0.000 0.000 0.193 461 E C 1.795 178.468 176.600 0.123 0.000 0.988 461 E CA 1.102 57.525 56.400 0.037 0.000 0.804 461 E CB -0.201 29.542 29.700 0.071 0.000 0.745 461 E HN 0.613 nan 8.360 nan 0.000 0.458 462 N N 0.766 119.557 118.700 0.152 0.000 2.142 462 N HA -0.102 4.638 4.740 0.000 0.000 0.186 462 N C 1.895 177.571 175.510 0.276 0.000 1.023 462 N CA 0.887 54.119 53.050 0.302 0.000 0.852 462 N CB -0.174 38.574 38.487 0.435 0.000 0.998 462 N HN 0.174 nan 8.380 nan 0.000 0.424 463 I N 1.028 121.569 120.570 -0.049 0.000 2.142 463 I HA -0.228 3.942 4.170 0.000 0.000 0.240 463 I C 2.289 178.279 176.117 -0.213 0.000 1.078 463 I CA 1.125 62.144 61.300 -0.468 0.000 1.343 463 I CB -0.394 37.244 38.000 -0.603 0.000 1.046 463 I HN 0.062 nan 8.210 nan 0.000 0.405 464 A N 0.970 123.707 122.820 -0.139 0.000 1.940 464 A HA -0.162 4.158 4.320 0.000 0.000 0.219 464 A C 2.409 180.128 177.584 0.224 0.000 1.176 464 A CA 1.943 53.957 52.037 -0.038 0.000 0.631 464 A CB -1.481 17.467 19.000 -0.087 0.000 0.814 464 A HN 0.503 nan 8.150 nan 0.000 0.446 465 G N -1.935 107.038 108.800 0.288 0.000 2.450 465 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 465 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 465 G C 1.612 176.634 174.900 0.204 0.000 1.130 465 G CA 1.277 46.503 45.100 0.211 0.000 0.760 465 G HN 0.735 nan 8.290 nan 0.000 0.557 466 H N -0.552 118.640 119.070 0.203 0.000 2.439 466 H HA 0.137 4.693 4.556 0.000 0.000 0.299 466 H C 2.354 177.814 175.328 0.219 0.000 1.033 466 H CA 0.588 56.815 56.048 0.299 0.000 1.348 466 H CB 0.139 30.251 29.762 0.582 0.000 1.449 466 H HN 0.215 nan 8.280 nan 0.000 0.544 467 L N 2.765 124.007 121.223 0.032 0.000 2.191 467 L HA -0.145 4.195 4.340 0.000 0.000 0.212 467 L C 2.392 179.106 176.870 -0.261 0.000 1.103 467 L CA 1.758 56.306 54.840 -0.486 0.000 0.769 467 L CB -0.545 40.948 42.059 -0.943 0.000 0.908 467 L HN 0.298 nan 8.230 nan 0.000 0.438 468 K N -1.751 118.599 120.400 -0.084 0.000 2.211 468 K HA -0.161 4.159 4.320 0.000 0.000 0.204 468 K C 1.222 177.798 176.600 -0.040 0.000 1.047 468 K CA 1.793 58.075 56.287 -0.008 0.000 0.935 468 K CB -0.515 32.079 32.500 0.157 0.000 0.728 468 K HN 0.285 nan 8.250 nan 0.000 0.452 469 D N 0.902 121.258 120.400 -0.072 0.000 2.349 469 D HA 0.103 4.743 4.640 0.000 0.000 0.224 469 D C 0.287 176.556 176.300 -0.052 0.000 1.029 469 D CA 0.463 54.424 54.000 -0.065 0.000 0.879 469 D CB 0.324 41.069 40.800 -0.092 0.000 0.906 469 D HN 0.433 nan 8.370 nan 0.000 0.528 470 A N 0.470 123.252 122.820 -0.064 0.000 2.271 470 A HA 0.294 4.615 4.320 0.000 0.000 0.288 470 A C 0.540 178.077 177.584 -0.079 0.000 1.094 470 A CA -0.481 51.529 52.037 -0.044 0.000 0.828 470 A CB 0.829 19.817 19.000 -0.020 0.000 1.091 470 A HN -0.037 nan 8.150 nan 0.000 0.493 471 Q N 0.043 119.786 119.800 -0.095 0.000 2.474 471 Q HA 0.047 4.388 4.340 0.000 0.000 0.256 471 Q C 0.884 176.816 176.000 -0.113 0.000 1.048 471 Q CA -0.526 55.240 55.803 -0.061 0.000 0.922 471 Q CB 0.370 29.131 28.738 0.038 0.000 1.288 471 Q HN 0.648 nan 8.270 nan 0.000 0.484 472 I N 1.386 121.960 120.570 0.006 0.000 2.163 472 I HA -0.300 3.870 4.170 0.000 0.000 0.243 472 I C 2.146 178.274 176.117 0.019 0.000 1.085 472 I CA 1.651 62.958 61.300 0.012 0.000 1.347 472 I CB -1.210 36.826 38.000 0.060 0.000 1.044 472 I HN 0.743 nan 8.210 nan 0.000 0.408 473 F N 0.845 120.798 119.950 0.005 0.000 2.269 473 F HA -0.080 4.447 4.527 0.000 0.000 0.301 473 F C 2.249 178.060 175.800 0.019 0.000 1.082 473 F CA 1.161 59.166 58.000 0.009 0.000 1.360 473 F CB -1.029 37.979 39.000 0.013 0.000 1.041 473 F HN -0.070 nan 8.300 nan 0.000 0.512 474 I N 0.463 120.546 120.570 -0.812 0.000 2.333 474 I HA -0.182 3.988 4.170 0.000 0.000 0.246 474 I C 2.482 178.459 176.117 -0.233 0.000 1.106 474 I CA 0.956 61.906 61.300 -0.584 0.000 1.411 474 I CB -0.582 37.072 38.000 -0.575 0.000 1.082 474 I HN 0.223 nan 8.210 nan 0.000 0.420 475 Q N 0.716 120.387 119.800 -0.214 0.000 2.084 475 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 475 Q C 2.174 178.108 176.000 -0.110 0.000 0.978 475 Q CA 1.191 56.886 55.803 -0.180 0.000 0.844 475 Q CB -0.026 28.618 28.738 -0.157 0.000 0.898 475 Q HN 0.313 nan 8.270 nan 0.000 0.426 476 K N 1.043 121.405 120.400 -0.063 0.000 2.026 476 K HA -0.142 4.179 4.320 0.000 0.000 0.208 476 K C 1.887 178.476 176.600 -0.017 0.000 1.048 476 K CA 1.176 57.450 56.287 -0.022 0.000 0.929 476 K CB -0.258 32.255 32.500 0.021 0.000 0.713 476 K HN 0.072 nan 8.250 nan 0.000 0.439 477 K N 0.668 121.063 120.400 -0.009 0.000 2.097 477 K HA -0.040 4.280 4.320 0.000 0.000 0.205 477 K C 1.992 178.570 176.600 -0.037 0.000 1.050 477 K CA 1.113 57.399 56.287 -0.002 0.000 0.938 477 K CB -0.066 32.453 32.500 0.032 0.000 0.718 477 K HN 0.119 nan 8.250 nan 0.000 0.442 478 A N 0.164 122.962 122.820 -0.037 0.000 1.898 478 A HA -0.091 4.229 4.320 0.000 0.000 0.216 478 A C 2.193 179.738 177.584 -0.065 0.000 1.181 478 A CA 1.490 53.495 52.037 -0.053 0.000 0.620 478 A CB -0.578 18.408 19.000 -0.023 0.000 0.819 478 A HN 0.141 nan 8.150 nan 0.000 0.442 479 V N 0.360 120.276 119.914 0.002 0.000 2.427 479 V HA -0.242 3.878 4.120 0.000 0.000 0.248 479 V C 2.515 178.605 176.094 -0.006 0.000 1.051 479 V CA 2.265 64.595 62.300 0.050 0.000 1.048 479 V CB -0.612 31.201 31.823 -0.017 0.000 0.666 479 V HN 0.687 nan 8.190 nan 0.000 0.456 480 K N 0.292 120.667 120.400 -0.041 0.000 2.103 480 K HA -0.223 4.097 4.320 0.000 0.000 0.207 480 K C 1.965 178.514 176.600 -0.086 0.000 1.048 480 K CA 1.803 58.062 56.287 -0.047 0.000 0.930 480 K CB -0.124 32.355 32.500 -0.036 0.000 0.716 480 K HN 0.456 nan 8.250 nan 0.000 0.444 481 N N 0.209 118.809 118.700 -0.165 0.000 2.142 481 N HA -0.116 4.624 4.740 0.000 0.000 0.186 481 N C 1.626 176.954 175.510 -0.303 0.000 1.023 481 N CA 1.139 54.033 53.050 -0.260 0.000 0.852 481 N CB -0.395 37.864 38.487 -0.380 0.000 0.998 481 N HN 0.138 nan 8.380 nan 0.000 0.424 482 F N 1.450 121.267 119.950 -0.221 0.000 2.234 482 F HA -0.035 4.493 4.527 0.000 0.000 0.299 482 F C 2.435 178.084 175.800 -0.251 0.000 1.087 482 F CA 0.848 58.602 58.000 -0.410 0.000 1.340 482 F CB -0.958 37.612 39.000 -0.718 0.000 1.031 482 F HN -0.011 nan 8.300 nan 0.000 0.500 483 T N -0.795 113.763 114.554 0.007 0.000 2.867 483 T HA -0.150 4.201 4.350 0.000 0.000 0.268 483 T C 1.770 176.474 174.700 0.006 0.000 1.057 483 T CA 1.274 63.383 62.100 0.015 0.000 1.136 483 T CB -0.230 68.637 68.868 -0.001 0.000 0.874 483 T HN 0.319 nan 8.240 nan 0.000 0.466 484 E N 0.360 120.549 120.200 -0.018 0.000 2.150 484 E HA -0.064 4.287 4.350 0.000 0.000 0.193 484 E C 2.242 178.852 176.600 0.016 0.000 0.985 484 E CA 0.578 56.967 56.400 -0.017 0.000 0.814 484 E CB -0.073 29.604 29.700 -0.039 0.000 0.752 484 E HN 0.264 nan 8.360 nan 0.000 0.466 485 V N -0.202 119.745 119.914 0.055 0.000 2.270 485 V HA -0.160 3.960 4.120 0.000 0.000 0.245 485 V C 0.660 176.874 176.094 0.201 0.000 1.043 485 V CA 1.685 64.070 62.300 0.140 0.000 1.014 485 V CB -0.285 31.698 31.823 0.265 0.000 0.645 485 V HN 0.304 nan 8.190 nan 0.000 0.447 486 H N -1.018 118.110 119.070 0.096 0.000 3.154 486 H HA 0.240 4.796 4.556 0.000 0.000 0.330 486 H C -2.274 173.095 175.328 0.068 0.000 1.033 486 H CA -1.043 55.051 56.048 0.077 0.000 1.393 486 H CB 2.232 32.038 29.762 0.074 0.000 1.951 486 H HN -0.152 nan 8.280 nan 0.000 0.466 487 P HA -0.201 nan 4.420 nan 0.000 0.217 487 P C 0.480 177.889 177.300 0.181 0.000 1.148 487 P CA 1.365 64.484 63.100 0.033 0.000 0.834 487 P CB 0.528 32.188 31.700 -0.067 0.000 0.783 488 D N -1.828 118.837 120.400 0.442 0.000 2.277 488 D HA -0.107 4.533 4.640 0.000 0.000 0.208 488 D C 1.966 178.458 176.300 0.320 0.000 0.962 488 D CA 0.529 54.746 54.000 0.361 0.000 0.865 488 D CB -0.704 40.333 40.800 0.395 0.000 0.939 488 D HN 0.348 nan 8.370 nan 0.000 0.510 489 Y N 1.319 121.631 120.300 0.019 0.000 2.153 489 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 489 Y C 2.451 178.284 175.900 -0.111 0.000 1.127 489 Y CA 1.154 59.072 58.100 -0.304 0.000 1.131 489 Y CB 0.030 38.072 38.460 -0.696 0.000 0.995 489 Y HN -0.033 nan 8.280 nan 0.000 0.505 490 G N -0.377 108.445 108.800 0.037 0.000 2.418 490 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 490 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 490 G C 1.758 176.659 174.900 0.002 0.000 1.158 490 G CA 1.143 46.227 45.100 -0.027 0.000 0.771 490 G HN 0.523 nan 8.290 nan 0.000 0.545 491 S N -0.238 115.497 115.700 0.057 0.000 2.383 491 S HA -0.166 4.305 4.470 0.000 0.000 0.227 491 S C 2.137 176.786 174.600 0.082 0.000 1.026 491 S CA 1.533 59.763 58.200 0.049 0.000 0.981 491 S CB -0.618 62.612 63.200 0.049 0.000 0.818 491 S HN 0.432 nan 8.310 nan 0.000 0.472 492 H N 2.080 121.155 119.070 0.007 0.000 2.353 492 H HA 0.150 4.706 4.556 0.000 0.000 0.300 492 H C 1.838 177.126 175.328 -0.067 0.000 1.090 492 H CA 1.663 57.710 56.048 -0.001 0.000 1.327 492 H CB -0.591 29.211 29.762 0.066 0.000 1.383 492 H HN 0.480 nan 8.280 nan 0.000 0.508 493 I N 0.160 120.718 120.570 -0.019 0.000 2.202 493 I HA -0.255 3.915 4.170 0.000 0.000 0.242 493 I C 2.572 178.595 176.117 -0.157 0.000 1.091 493 I CA 1.448 62.631 61.300 -0.195 0.000 1.368 493 I CB -0.260 37.522 38.000 -0.364 0.000 1.058 493 I HN 0.235 nan 8.210 nan 0.000 0.410 494 Q N 1.351 121.091 119.800 -0.100 0.000 2.135 494 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 494 Q C 2.098 178.042 176.000 -0.093 0.000 0.981 494 Q CA 2.203 57.951 55.803 -0.092 0.000 0.856 494 Q CB -0.288 28.417 28.738 -0.054 0.000 0.902 494 Q HN 0.505 nan 8.270 nan 0.000 0.425 495 A N -0.187 122.600 122.820 -0.055 0.000 1.898 495 A HA -0.099 4.221 4.320 0.000 0.000 0.216 495 A C 2.087 179.587 177.584 -0.139 0.000 1.181 495 A CA 1.332 53.334 52.037 -0.059 0.000 0.620 495 A CB -0.682 18.315 19.000 -0.005 0.000 0.819 495 A HN 0.437 nan 8.150 nan 0.000 0.442 496 L N -0.566 120.545 121.223 -0.186 0.000 2.093 496 L HA -0.145 4.195 4.340 0.000 0.000 0.208 496 L C 2.521 178.953 176.870 -0.730 0.000 1.085 496 L CA 0.861 55.437 54.840 -0.441 0.000 0.755 496 L CB -0.467 41.361 42.059 -0.384 0.000 0.904 496 L HN 0.362 nan 8.230 nan 0.000 0.435 497 L N -0.628 120.336 121.223 -0.432 0.000 2.046 497 L HA -0.228 4.112 4.340 0.000 0.000 0.208 497 L C 2.259 179.000 176.870 -0.215 0.000 1.077 497 L CA 1.039 55.694 54.840 -0.310 0.000 0.747 497 L CB -0.665 41.282 42.059 -0.187 0.000 0.896 497 L HN 0.284 nan 8.230 nan 0.000 0.432 498 D N 0.605 120.900 120.400 -0.175 0.000 2.133 498 D HA -0.225 4.415 4.640 0.000 0.000 0.195 498 D C 2.100 178.352 176.300 -0.081 0.000 0.997 498 D CA 1.752 55.692 54.000 -0.100 0.000 0.840 498 D CB -0.057 40.697 40.800 -0.077 0.000 0.947 498 D HN 0.473 nan 8.370 nan 0.000 0.452 499 K N -0.369 119.950 120.400 -0.136 0.000 2.155 499 K HA -0.119 4.201 4.320 0.000 0.000 0.203 499 K C 1.899 178.560 176.600 0.101 0.000 1.052 499 K CA 0.864 57.127 56.287 -0.040 0.000 0.948 499 K CB -0.437 32.040 32.500 -0.039 0.000 0.728 499 K HN 0.059 nan 8.250 nan 0.000 0.448 500 Y N 1.881 122.173 120.300 -0.013 0.000 2.293 500 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 500 Y C 0.724 176.613 175.900 -0.017 0.000 1.137 500 Y CA -0.276 57.815 58.100 -0.015 0.000 1.202 500 Y CB -1.120 37.325 38.460 -0.024 0.000 0.990 500 Y HN 0.177 nan 8.280 nan 0.000 0.537 501 N N 0.000 118.769 118.700 0.116 0.000 1.763 501 N HA 0.000 4.740 4.740 0.000 0.000 0.220 501 N CA 0.000 53.084 53.050 0.056 0.000 0.885 501 N CB 0.000 38.498 38.487 0.018 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667