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 1qqw_1_A 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 QALLDKYNA 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 0.000 174.618 174.600 0.030 0.000 1.055 4 S CA 0.000 58.218 58.200 0.030 0.000 1.107 4 S CB 0.000 63.215 63.200 0.024 0.000 0.593 5 R N 2.092 122.609 120.500 0.029 0.000 3.006 5 R HA 0.585 4.925 4.340 0.000 0.000 0.235 5 R C -1.418 174.913 176.300 0.052 0.000 1.362 5 R CA -0.821 55.298 56.100 0.031 0.000 1.067 5 R CB -0.070 30.239 30.300 0.016 0.000 1.396 5 R HN 0.540 nan 8.270 nan 0.000 0.504 6 D N 1.127 121.560 120.400 0.056 0.000 2.423 6 D HA -0.012 4.629 4.640 0.000 0.000 0.238 6 D C -1.549 174.823 176.300 0.120 0.000 1.142 6 D CA -1.524 52.528 54.000 0.086 0.000 0.884 6 D CB 0.316 41.162 40.800 0.078 0.000 1.199 6 D HN 0.214 nan 8.370 nan 0.000 0.438 7 P HA -0.221 nan 4.420 nan 0.000 0.218 7 P C 1.141 178.625 177.300 0.307 0.000 1.146 7 P CA 1.924 65.202 63.100 0.296 0.000 0.813 7 P CB 0.004 31.886 31.700 0.303 0.000 0.778 8 A N -0.279 122.688 122.820 0.244 0.000 1.969 8 A HA -0.080 4.241 4.320 0.000 0.000 0.218 8 A C 2.446 180.003 177.584 -0.045 0.000 1.169 8 A CA 1.741 53.803 52.037 0.041 0.000 0.635 8 A CB -1.232 17.740 19.000 -0.047 0.000 0.810 8 A HN 0.172 nan 8.150 nan 0.000 0.445 9 S N 0.101 115.799 115.700 -0.003 0.000 2.414 9 S HA -0.044 4.426 4.470 0.000 0.000 0.227 9 S C 0.543 175.116 174.600 -0.044 0.000 1.022 9 S CA 0.660 58.842 58.200 -0.030 0.000 0.958 9 S CB -0.120 63.072 63.200 -0.014 0.000 0.797 9 S HN 0.568 nan 8.310 nan 0.000 0.493 10 D N 1.666 122.031 120.400 -0.058 0.000 3.060 10 D HA 0.085 4.725 4.640 0.000 0.000 0.245 10 D C 1.233 177.435 176.300 -0.163 0.000 1.274 10 D CA -0.033 53.858 54.000 -0.182 0.000 0.864 10 D CB 0.286 40.859 40.800 -0.379 0.000 1.073 10 D HN 0.287 nan 8.370 nan 0.000 0.473 11 Q N 0.697 120.490 119.800 -0.011 0.000 1.922 11 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 11 Q C 2.024 178.097 176.000 0.122 0.000 0.979 11 Q CA 0.816 56.679 55.803 0.100 0.000 0.841 11 Q CB -0.026 28.742 28.738 0.050 0.000 0.903 11 Q HN 0.324 nan 8.270 nan 0.000 0.431 12 M N 0.624 120.260 119.600 0.060 0.000 2.116 12 M HA -0.291 4.189 4.480 0.000 0.000 0.255 12 M C 2.258 178.651 176.300 0.156 0.000 1.075 12 M CA 2.139 57.491 55.300 0.086 0.000 1.087 12 M CB -0.363 32.243 32.600 0.009 0.000 1.340 12 M HN 0.216 nan 8.290 nan 0.000 0.402 13 Q N 0.015 119.845 119.800 0.049 0.000 2.030 13 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 13 Q C 1.587 177.655 176.000 0.113 0.000 0.986 13 Q CA 2.124 57.942 55.803 0.025 0.000 0.843 13 Q CB -0.526 28.145 28.738 -0.111 0.000 0.904 13 Q HN 0.649 nan 8.270 nan 0.000 0.420 14 H N -2.208 116.952 119.070 0.151 0.000 2.421 14 H HA -0.130 4.426 4.556 0.000 0.000 0.298 14 H C 1.443 176.862 175.328 0.151 0.000 1.087 14 H CA 0.856 56.983 56.048 0.133 0.000 1.330 14 H CB -0.192 29.653 29.762 0.138 0.000 1.388 14 H HN 0.415 nan 8.280 nan 0.000 0.526 15 W N 2.547 123.944 121.300 0.162 0.000 2.355 15 W HA -0.204 4.456 4.660 0.000 0.000 0.309 15 W C 2.581 179.145 176.519 0.075 0.000 1.206 15 W CA 1.807 59.215 57.345 0.105 0.000 1.284 15 W CB 0.059 29.567 29.460 0.081 0.000 1.145 15 W HN 0.019 nan 8.180 nan 0.000 0.502 16 K N 0.524 121.154 120.400 0.383 0.000 2.097 16 K HA -0.249 4.071 4.320 0.000 0.000 0.206 16 K C 1.827 178.439 176.600 0.020 0.000 1.049 16 K CA 2.107 58.522 56.287 0.212 0.000 0.933 16 K CB -0.475 32.168 32.500 0.238 0.000 0.717 16 K HN 0.119 nan 8.250 nan 0.000 0.442 17 E N 0.369 120.606 120.200 0.061 0.000 2.265 17 E HA -0.147 4.203 4.350 0.000 0.000 0.196 17 E C 1.900 178.472 176.600 -0.047 0.000 0.996 17 E CA 1.061 57.480 56.400 0.033 0.000 0.832 17 E CB 0.170 29.935 29.700 0.109 0.000 0.756 17 E HN 0.410 nan 8.360 nan 0.000 0.491 18 Q N -0.278 119.445 119.800 -0.129 0.000 2.297 18 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 18 Q C 0.113 175.963 176.000 -0.251 0.000 0.962 18 Q CA 0.490 56.170 55.803 -0.204 0.000 0.879 18 Q CB 0.401 28.960 28.738 -0.299 0.000 0.947 18 Q HN -0.041 nan 8.270 nan 0.000 0.462 19 R N 0.669 120.987 120.500 -0.302 0.000 3.235 19 R HA 0.290 4.630 4.340 0.000 0.000 0.232 19 R C 0.262 176.487 176.300 -0.126 0.000 1.475 19 R CA -0.085 55.864 56.100 -0.252 0.000 1.405 19 R CB -0.459 29.651 30.300 -0.317 0.000 1.266 19 R HN 0.166 nan 8.270 nan 0.000 0.650 20 A N 2.168 124.930 122.820 -0.096 0.000 2.404 20 A HA -0.083 4.237 4.320 0.000 0.000 0.189 20 A C 1.624 179.183 177.584 -0.041 0.000 1.145 20 A CA 1.609 53.612 52.037 -0.056 0.000 0.839 20 A CB -0.695 18.277 19.000 -0.048 0.000 0.848 20 A HN 0.555 nan 8.150 nan 0.000 0.545 21 A N -0.797 122.002 122.820 -0.035 0.000 2.251 21 A HA 0.192 4.512 4.320 0.000 0.000 0.209 21 A C 0.870 178.439 177.584 -0.025 0.000 1.187 21 A CA 0.153 52.176 52.037 -0.024 0.000 0.823 21 A CB -0.435 18.554 19.000 -0.019 0.000 0.846 21 A HN 0.671 nan 8.150 nan 0.000 0.486 22 Q N 1.106 120.882 119.800 -0.039 0.000 2.286 22 Q HA 0.105 4.445 4.340 0.000 0.000 0.290 22 Q C -0.241 175.746 176.000 -0.021 0.000 1.049 22 Q CA 0.251 56.032 55.803 -0.037 0.000 0.923 22 Q CB 1.004 29.705 28.738 -0.062 0.000 1.183 22 Q HN 0.189 nan 8.270 nan 0.000 0.383 23 K N 0.982 121.378 120.400 -0.007 0.000 2.107 23 K HA 0.374 4.694 4.320 0.000 0.000 0.251 23 K C -0.471 176.143 176.600 0.022 0.000 1.012 23 K CA -0.259 56.033 56.287 0.008 0.000 0.920 23 K CB 1.085 33.590 32.500 0.009 0.000 1.033 23 K HN 0.771 nan 8.250 nan 0.000 0.478 24 A N 2.598 125.442 122.820 0.040 0.000 2.477 24 A HA 0.065 4.385 4.320 0.000 0.000 0.246 24 A C -0.380 177.237 177.584 0.055 0.000 1.078 24 A CA -0.036 52.041 52.037 0.066 0.000 0.770 24 A CB -0.100 18.943 19.000 0.072 0.000 1.011 24 A HN 0.750 nan 8.150 nan 0.000 0.494 25 D N 0.325 120.769 120.400 0.072 0.000 2.378 25 D HA 0.307 4.947 4.640 0.000 0.000 0.238 25 D C -0.016 176.309 176.300 0.041 0.000 1.180 25 D CA 0.493 54.526 54.000 0.055 0.000 0.895 25 D CB 0.623 41.465 40.800 0.070 0.000 1.192 25 D HN 0.275 nan 8.370 nan 0.000 0.438 26 V N 2.658 122.588 119.914 0.027 0.000 2.488 26 V HA 0.045 4.165 4.120 0.000 0.000 0.277 26 V C 0.072 176.175 176.094 0.015 0.000 1.046 26 V CA -0.613 61.699 62.300 0.019 0.000 0.986 26 V CB 1.061 32.892 31.823 0.013 0.000 0.989 26 V HN 0.358 nan 8.190 nan 0.000 0.475 27 L N 7.163 128.392 121.223 0.011 0.000 2.456 27 L HA 0.339 4.679 4.340 0.000 0.000 0.277 27 L C 0.675 177.544 176.870 -0.001 0.000 1.124 27 L CA 0.850 55.692 54.840 0.002 0.000 0.880 27 L CB 0.358 42.417 42.059 -0.001 0.000 1.192 27 L HN 0.969 nan 8.230 nan 0.000 0.463 28 T N 0.976 115.526 114.554 -0.006 0.000 2.922 28 T HA 0.731 5.081 4.350 0.000 0.000 0.281 28 T C 0.644 175.334 174.700 -0.016 0.000 1.005 28 T CA 0.012 62.108 62.100 -0.007 0.000 0.982 28 T CB 1.123 69.987 68.868 -0.006 0.000 1.158 28 T HN 0.711 nan 8.240 nan 0.000 0.566 29 T N -1.691 112.856 114.554 -0.013 0.000 2.994 29 T HA 0.486 4.837 4.350 0.000 0.000 0.322 29 T C 1.767 176.450 174.700 -0.028 0.000 1.199 29 T CA 0.044 62.134 62.100 -0.018 0.000 0.945 29 T CB -0.447 68.417 68.868 -0.007 0.000 1.754 29 T HN 0.830 nan 8.240 nan 0.000 0.571 30 G N -0.216 108.569 108.800 -0.026 0.000 2.396 30 G HA2 0.217 4.177 3.960 0.000 0.000 0.214 30 G HA3 0.217 4.177 3.960 0.000 0.000 0.214 30 G C 1.667 176.560 174.900 -0.012 0.000 1.166 30 G CA 0.473 45.556 45.100 -0.027 0.000 0.793 30 G HN 0.990 nan 8.290 nan 0.000 0.533 31 A N -0.413 122.404 122.820 -0.004 0.000 2.235 31 A HA 0.453 4.773 4.320 0.000 0.000 0.208 31 A C 1.976 179.560 177.584 -0.001 0.000 1.172 31 A CA 1.471 53.508 52.037 0.001 0.000 0.786 31 A CB -0.416 18.587 19.000 0.004 0.000 0.804 31 A HN 1.583 nan 8.150 nan 0.000 0.479 32 G N -0.856 107.942 108.800 -0.004 0.000 2.201 32 G HA2 -0.222 3.738 3.960 0.000 0.000 0.212 32 G HA3 -0.222 3.738 3.960 0.000 0.000 0.212 32 G C -0.084 174.816 174.900 -0.001 0.000 0.994 32 G CA -0.083 45.015 45.100 -0.003 0.000 0.644 32 G HN 0.641 nan 8.290 nan 0.000 0.508 33 N N 3.170 121.870 118.700 0.000 0.000 2.513 33 N HA 0.448 5.188 4.740 0.000 0.000 0.268 33 N C -2.347 173.164 175.510 0.002 0.000 1.180 33 N CA -1.055 51.996 53.050 0.002 0.000 0.948 33 N CB 1.306 39.795 38.487 0.004 0.000 1.083 33 N HN 0.197 nan 8.380 nan 0.000 0.455 34 P HA 0.008 nan 4.420 nan 0.000 0.269 34 P C -0.660 176.644 177.300 0.005 0.000 1.215 34 P CA -0.119 62.983 63.100 0.004 0.000 0.780 34 P CB 0.801 32.503 31.700 0.005 0.000 0.898 35 V N 1.710 121.627 119.914 0.005 0.000 2.417 35 V HA 0.402 4.522 4.120 0.000 0.000 0.291 35 V C 1.643 177.741 176.094 0.007 0.000 1.024 35 V CA 0.116 62.420 62.300 0.007 0.000 0.861 35 V CB 0.934 32.760 31.823 0.006 0.000 0.985 35 V HN 0.793 nan 8.190 nan 0.000 0.436 36 G N 2.539 111.344 108.800 0.008 0.000 2.396 36 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 36 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 36 G C 0.143 175.046 174.900 0.006 0.000 1.166 36 G CA 0.721 45.825 45.100 0.007 0.000 0.793 36 G HN 0.683 nan 8.290 nan 0.000 0.533 37 D N -1.561 118.843 120.400 0.007 0.000 2.891 37 D HA 0.215 4.855 4.640 0.000 0.000 0.224 37 D C -0.158 176.148 176.300 0.010 0.000 1.321 37 D CA -0.618 53.385 54.000 0.005 0.000 0.929 37 D CB 1.440 42.241 40.800 0.001 0.000 1.551 37 D HN -0.074 nan 8.370 nan 0.000 0.574 38 K N 3.874 124.278 120.400 0.008 0.000 2.414 38 K HA 0.229 4.550 4.320 0.000 0.000 0.204 38 K C 0.400 177.005 176.600 0.009 0.000 1.026 38 K CA -0.136 56.160 56.287 0.014 0.000 1.108 38 K CB 0.300 32.804 32.500 0.006 0.000 0.855 38 K HN 0.526 nan 8.250 nan 0.000 0.517 39 L N 0.182 121.405 121.223 -0.000 0.000 2.693 39 L HA 0.238 4.579 4.340 0.000 0.000 0.235 39 L C -0.129 176.731 176.870 -0.016 0.000 1.127 39 L CA -0.036 54.798 54.840 -0.009 0.000 0.914 39 L CB 0.270 42.322 42.059 -0.012 0.000 1.193 39 L HN 0.017 nan 8.230 nan 0.000 0.502 40 N N -0.703 117.988 118.700 -0.016 0.000 2.264 40 N HA 0.297 5.038 4.740 0.000 0.000 0.288 40 N C -1.196 174.287 175.510 -0.045 0.000 1.094 40 N CA -0.212 52.817 53.050 -0.034 0.000 0.817 40 N CB 3.544 42.014 38.487 -0.030 0.000 1.604 40 N HN -0.301 nan 8.380 nan 0.000 0.473 41 V N 1.859 121.718 119.914 -0.092 0.000 3.036 41 V HA 0.439 4.559 4.120 0.000 0.000 0.308 41 V C 0.204 176.239 176.094 -0.097 0.000 1.070 41 V CA -0.486 61.730 62.300 -0.141 0.000 1.056 41 V CB 1.193 32.834 31.823 -0.302 0.000 1.084 41 V HN 0.477 nan 8.190 nan 0.000 0.471 42 I N 3.893 124.412 120.570 -0.084 0.000 2.342 42 I HA 0.386 4.556 4.170 0.000 0.000 0.291 42 I C 0.148 176.229 176.117 -0.060 0.000 1.010 42 I CA 0.124 61.394 61.300 -0.051 0.000 1.308 42 I CB 1.344 39.332 38.000 -0.020 0.000 1.400 42 I HN 0.801 nan 8.210 nan 0.000 0.488 43 T N 2.477 117.002 114.554 -0.048 0.000 2.883 43 T HA 0.345 4.696 4.350 0.000 0.000 0.296 43 T C -0.562 174.121 174.700 -0.029 0.000 1.117 43 T CA -0.773 61.301 62.100 -0.044 0.000 1.006 43 T CB 1.965 70.802 68.868 -0.053 0.000 1.191 43 T HN 0.231 nan 8.240 nan 0.000 0.508 44 V N 2.050 121.950 119.914 -0.024 0.000 2.356 44 V HA 0.608 4.729 4.120 0.000 0.000 0.258 44 V C 0.660 176.744 176.094 -0.017 0.000 1.065 44 V CA 1.399 63.688 62.300 -0.017 0.000 0.935 44 V CB -0.757 31.059 31.823 -0.013 0.000 1.061 44 V HN 1.847 nan 8.190 nan 0.000 0.484 45 G N 6.874 115.664 108.800 -0.017 0.000 2.730 45 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 45 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 45 G C -1.866 173.022 174.900 -0.020 0.000 1.343 45 G CA -0.294 44.796 45.100 -0.016 0.000 0.826 45 G HN 0.567 nan 8.290 nan 0.000 0.582 46 P HA -0.039 nan 4.420 nan 0.000 0.216 46 P C 1.335 178.620 177.300 -0.025 0.000 1.150 46 P CA 1.349 64.436 63.100 -0.022 0.000 0.837 46 P CB 0.068 31.758 31.700 -0.018 0.000 0.786 47 R N -0.475 120.011 120.500 -0.022 0.000 2.696 47 R HA 0.370 4.710 4.340 0.000 0.000 0.355 47 R C 0.841 177.127 176.300 -0.023 0.000 1.138 47 R CA -0.130 55.957 56.100 -0.023 0.000 1.059 47 R CB 0.562 30.852 30.300 -0.018 0.000 1.380 47 R HN 0.130 nan 8.270 nan 0.000 0.578 48 G N 1.840 110.625 108.800 -0.025 0.000 2.488 48 G HA2 0.461 4.421 3.960 0.000 0.000 0.318 48 G HA3 0.461 4.421 3.960 0.000 0.000 0.318 48 G C -2.529 172.353 174.900 -0.031 0.000 1.188 48 G CA -1.128 43.958 45.100 -0.024 0.000 0.944 48 G HN -0.105 nan 8.290 nan 0.000 0.495 49 P HA 0.270 nan 4.420 nan 0.000 0.273 49 P C -0.409 176.866 177.300 -0.043 0.000 1.250 49 P CA -0.676 62.404 63.100 -0.033 0.000 0.793 49 P CB 0.648 32.336 31.700 -0.021 0.000 1.011 50 L N 1.165 122.355 121.223 -0.055 0.000 2.350 50 L HA 0.430 4.770 4.340 0.000 0.000 0.275 50 L C -0.854 175.996 176.870 -0.033 0.000 1.099 50 L CA -0.248 54.548 54.840 -0.073 0.000 0.808 50 L CB -0.034 41.945 42.059 -0.134 0.000 1.149 50 L HN 0.162 nan 8.230 nan 0.000 0.442 51 L N 3.057 124.268 121.223 -0.020 0.000 2.330 51 L HA 0.585 4.925 4.340 0.000 0.000 0.271 51 L C 0.887 177.780 176.870 0.037 0.000 1.013 51 L CA -1.083 53.762 54.840 0.008 0.000 0.816 51 L CB 1.225 43.287 42.059 0.006 0.000 1.287 51 L HN 0.400 nan 8.230 nan 0.000 0.435 52 V N 0.190 120.132 119.914 0.047 0.000 2.720 52 V HA -0.223 3.897 4.120 0.000 0.000 0.256 52 V C 2.406 178.539 176.094 0.064 0.000 1.082 52 V CA 1.659 63.998 62.300 0.066 0.000 1.101 52 V CB -0.984 30.868 31.823 0.049 0.000 0.693 52 V HN 0.980 nan 8.190 nan 0.000 0.479 53 Q N -0.039 119.789 119.800 0.045 0.000 2.173 53 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 53 Q C 1.175 177.208 176.000 0.054 0.000 0.989 53 Q CA 1.482 57.309 55.803 0.039 0.000 0.872 53 Q CB -0.148 28.606 28.738 0.026 0.000 0.909 53 Q HN 0.551 nan 8.270 nan 0.000 0.420 54 D N 0.058 120.501 120.400 0.072 0.000 2.429 54 D HA -0.039 4.601 4.640 0.000 0.000 0.253 54 D C 0.802 177.187 176.300 0.141 0.000 1.294 54 D CA -0.030 54.032 54.000 0.102 0.000 1.063 54 D CB 0.823 41.690 40.800 0.110 0.000 1.096 54 D HN 0.126 nan 8.370 nan 0.000 0.516 55 V N 1.593 121.561 119.914 0.089 0.000 3.306 55 V HA -0.049 4.071 4.120 0.000 0.000 0.264 55 V C 1.977 178.104 176.094 0.055 0.000 1.149 55 V CA 0.263 62.602 62.300 0.065 0.000 1.143 55 V CB -0.074 31.771 31.823 0.038 0.000 0.767 55 V HN 0.264 nan 8.190 nan 0.000 0.476 56 V N 0.242 120.202 119.914 0.077 0.000 2.453 56 V HA -0.136 3.984 4.120 0.000 0.000 0.247 56 V C 2.224 178.372 176.094 0.089 0.000 1.048 56 V CA 2.508 64.847 62.300 0.064 0.000 1.049 56 V CB -0.660 31.202 31.823 0.065 0.000 0.672 56 V HN 0.650 nan 8.190 nan 0.000 0.457 57 F N 1.739 121.689 119.950 0.000 0.000 2.039 57 F HA -0.177 4.350 4.527 0.000 0.000 0.294 57 F C 2.498 178.307 175.800 0.015 0.000 1.130 57 F CA 2.434 60.434 58.000 0.001 0.000 1.189 57 F CB -1.093 37.906 39.000 -0.000 0.000 0.983 57 F HN 0.133 nan 8.300 nan 0.000 0.471 58 T N 0.105 114.461 114.554 -0.331 0.000 2.653 58 T HA -0.301 4.049 4.350 0.000 0.000 0.268 58 T C 1.510 176.068 174.700 -0.237 0.000 1.035 58 T CA 1.914 63.783 62.100 -0.385 0.000 1.154 58 T CB -0.748 68.066 68.868 -0.091 0.000 0.862 58 T HN 0.409 nan 8.240 nan 0.000 0.441 59 D N 0.716 121.048 120.400 -0.113 0.000 2.106 59 D HA -0.148 4.492 4.640 0.000 0.000 0.191 59 D C 2.190 178.457 176.300 -0.055 0.000 0.997 59 D CA 1.576 55.542 54.000 -0.056 0.000 0.834 59 D CB -0.180 40.604 40.800 -0.026 0.000 0.956 59 D HN 0.546 nan 8.370 nan 0.000 0.448 60 E N -1.213 118.931 120.200 -0.093 0.000 2.015 60 E HA -0.197 4.153 4.350 0.000 0.000 0.191 60 E C 2.032 178.603 176.600 -0.048 0.000 0.991 60 E CA 0.816 57.175 56.400 -0.068 0.000 0.802 60 E CB -0.169 29.486 29.700 -0.076 0.000 0.759 60 E HN 0.171 nan 8.360 nan 0.000 0.447 61 M N 1.201 120.664 119.600 -0.228 0.000 2.073 61 M HA -0.202 4.278 4.480 0.000 0.000 0.258 61 M C 2.038 178.331 176.300 -0.010 0.000 1.070 61 M CA 2.117 57.305 55.300 -0.187 0.000 1.103 61 M CB -0.750 31.462 32.600 -0.647 0.000 1.321 61 M HN 0.199 nan 8.290 nan 0.000 0.405 62 A N -0.955 121.815 122.820 -0.083 0.000 1.859 62 A HA -0.277 4.043 4.320 0.000 0.000 0.217 62 A C 2.343 179.932 177.584 0.008 0.000 1.198 62 A CA 2.215 54.230 52.037 -0.036 0.000 0.629 62 A CB -1.530 17.444 19.000 -0.044 0.000 0.830 62 A HN 0.763 nan 8.150 nan 0.000 0.446 63 H N -1.456 117.595 119.070 -0.031 0.000 2.319 63 H HA -0.216 4.341 4.556 0.000 0.000 0.297 63 H C 1.954 177.278 175.328 -0.006 0.000 1.097 63 H CA 2.346 58.380 56.048 -0.023 0.000 1.285 63 H CB -0.558 29.195 29.762 -0.016 0.000 1.368 63 H HN 0.497 nan 8.280 nan 0.000 0.495 64 F N 2.219 122.217 119.950 0.080 0.000 2.192 64 F HA -0.189 4.338 4.527 0.000 0.000 0.301 64 F C 1.608 177.384 175.800 -0.040 0.000 1.079 64 F CA 1.712 59.726 58.000 0.024 0.000 1.303 64 F CB -0.372 38.624 39.000 -0.007 0.000 1.024 64 F HN 0.085 nan 8.300 nan 0.000 0.494 65 D N 0.223 120.494 120.400 -0.215 0.000 2.378 65 D HA -0.028 4.612 4.640 0.000 0.000 0.227 65 D C 1.118 177.252 176.300 -0.275 0.000 1.012 65 D CA 0.731 54.551 54.000 -0.299 0.000 0.905 65 D CB -0.142 40.587 40.800 -0.118 0.000 0.895 65 D HN 0.386 nan 8.370 nan 0.000 0.532 66 R N -0.493 119.837 120.500 -0.283 0.000 2.668 66 R HA 0.231 4.572 4.340 0.000 0.000 0.435 66 R C 1.015 177.140 176.300 -0.292 0.000 1.059 66 R CA -0.101 55.841 56.100 -0.263 0.000 1.073 66 R CB 0.582 30.729 30.300 -0.254 0.000 1.401 66 R HN -0.014 nan 8.270 nan 0.000 0.590 67 E N 0.402 120.429 120.200 -0.289 0.000 2.112 67 E HA 0.021 4.372 4.350 0.000 0.000 0.190 67 E C 0.408 176.919 176.600 -0.149 0.000 0.979 67 E CA 0.710 56.963 56.400 -0.245 0.000 0.814 67 E CB 0.394 29.974 29.700 -0.200 0.000 0.762 67 E HN 0.027 nan 8.360 nan 0.000 0.460 68 R N 0.679 121.118 120.500 -0.103 0.000 2.679 68 R HA 0.320 4.660 4.340 0.000 0.000 0.269 68 R C 0.267 176.593 176.300 0.043 0.000 1.076 68 R CA -0.073 56.031 56.100 0.006 0.000 1.160 68 R CB 0.077 30.358 30.300 -0.032 0.000 1.054 68 R HN 0.190 nan 8.270 nan 0.000 0.507 69 I N -2.301 118.323 120.570 0.090 0.000 2.841 69 I HA 0.437 4.607 4.170 0.000 0.000 0.298 69 I C -2.520 173.604 176.117 0.012 0.000 1.304 69 I CA -2.646 58.680 61.300 0.043 0.000 1.019 69 I CB 2.084 40.132 38.000 0.080 0.000 1.282 69 I HN 0.273 nan 8.210 nan 0.000 0.432 70 P HA 0.027 nan 4.420 nan 0.000 0.260 70 P C -0.746 176.552 177.300 -0.002 0.000 1.172 70 P CA 0.231 63.320 63.100 -0.019 0.000 0.760 70 P CB 0.323 31.983 31.700 -0.068 0.000 0.773 71 E N 3.109 123.325 120.200 0.026 0.000 2.349 71 E HA 0.194 4.544 4.350 0.000 0.000 0.262 71 E C -0.432 176.189 176.600 0.036 0.000 1.088 71 E CA -0.919 55.500 56.400 0.032 0.000 0.899 71 E CB 0.713 30.441 29.700 0.047 0.000 1.044 71 E HN 0.241 nan 8.360 nan 0.000 0.420 72 R N 0.904 121.427 120.500 0.038 0.000 2.566 72 R HA -0.074 4.266 4.340 0.000 0.000 0.273 72 R C 1.097 177.428 176.300 0.053 0.000 0.981 72 R CA 0.393 56.520 56.100 0.044 0.000 1.091 72 R CB 0.565 30.906 30.300 0.068 0.000 0.924 72 R HN 0.602 nan 8.270 nan 0.000 0.411 73 V N 4.245 124.185 119.914 0.042 0.000 2.720 73 V HA -0.076 4.044 4.120 0.000 0.000 0.256 73 V C 0.378 176.513 176.094 0.068 0.000 1.082 73 V CA 1.586 63.915 62.300 0.048 0.000 1.101 73 V CB 0.079 31.924 31.823 0.037 0.000 0.693 73 V HN 0.485 nan 8.190 nan 0.000 0.479 74 V N -3.651 116.331 119.914 0.113 0.000 3.087 74 V HA 0.559 4.679 4.120 0.000 0.000 0.306 74 V C -0.004 176.262 176.094 0.286 0.000 1.187 74 V CA -0.790 61.622 62.300 0.187 0.000 0.999 74 V CB 1.376 33.410 31.823 0.351 0.000 1.049 74 V HN 0.438 nan 8.190 nan 0.000 0.431 75 H N 0.394 119.516 119.070 0.086 0.000 2.756 75 H HA -0.224 4.332 4.556 0.000 0.000 0.315 75 H C 1.452 176.819 175.328 0.066 0.000 1.210 75 H CA 0.671 56.771 56.048 0.088 0.000 1.150 75 H CB -0.935 28.884 29.762 0.094 0.000 1.463 75 H HN 1.195 nan 8.280 nan 0.000 0.427 76 A N 0.718 123.613 122.820 0.124 0.000 1.858 76 A HA -0.102 4.218 4.320 0.000 0.000 0.216 76 A C 1.566 179.217 177.584 0.111 0.000 1.190 76 A CA 1.027 53.123 52.037 0.099 0.000 0.617 76 A CB 0.139 19.177 19.000 0.064 0.000 0.827 76 A HN 0.134 nan 8.150 nan 0.000 0.443 77 K N 1.176 121.639 120.400 0.103 0.000 2.292 77 K HA 0.444 4.765 4.320 0.000 0.000 0.290 77 K C -0.107 176.585 176.600 0.153 0.000 1.083 77 K CA 0.512 56.871 56.287 0.121 0.000 0.918 77 K CB 0.215 32.771 32.500 0.093 0.000 1.089 77 K HN 0.442 nan 8.250 nan 0.000 0.473 78 G N 0.901 109.809 108.800 0.179 0.000 2.921 78 G HA2 0.788 4.748 3.960 0.000 0.000 0.291 78 G HA3 0.788 4.748 3.960 0.000 0.000 0.291 78 G C -1.688 173.333 174.900 0.202 0.000 1.370 78 G CA -0.557 44.639 45.100 0.160 0.000 0.847 78 G HN 0.560 nan 8.290 nan 0.000 0.532 79 A N -1.530 121.350 122.820 0.100 0.000 2.515 79 A HA 0.930 5.250 4.320 0.000 0.000 0.298 79 A C -0.154 177.461 177.584 0.053 0.000 1.059 79 A CA 0.048 52.176 52.037 0.152 0.000 0.698 79 A CB 1.771 20.825 19.000 0.090 0.000 1.289 79 A HN 1.892 nan 8.150 nan 0.000 0.404 80 G N -0.648 108.172 108.800 0.034 0.000 2.533 80 G HA2 0.928 4.888 3.960 0.000 0.000 0.304 80 G HA3 0.928 4.888 3.960 0.000 0.000 0.304 80 G C -0.573 174.213 174.900 -0.189 0.000 1.263 80 G CA -0.072 44.936 45.100 -0.153 0.000 0.964 80 G HN 2.025 nan 8.290 nan 0.000 0.479 81 A N -0.354 122.211 122.820 -0.425 0.000 2.610 81 A HA 0.842 5.162 4.320 0.000 0.000 0.291 81 A C -1.864 175.304 177.584 -0.694 0.000 1.086 81 A CA -0.733 51.064 52.037 -0.401 0.000 0.677 81 A CB 0.965 19.936 19.000 -0.050 0.000 1.278 81 A HN 0.684 nan 8.150 nan 0.000 0.414 82 F N -0.385 119.577 119.950 0.020 0.000 2.577 82 F HA 0.804 5.331 4.527 0.000 0.000 0.318 82 F C 0.987 176.783 175.800 -0.006 0.000 1.065 82 F CA 0.502 58.505 58.000 0.004 0.000 0.929 82 F CB 2.788 41.786 39.000 -0.003 0.000 1.237 82 F HN 1.072 nan 8.300 nan 0.000 0.468 83 G N 0.486 109.413 108.800 0.212 0.000 2.795 83 G HA2 0.489 4.449 3.960 0.000 0.000 0.127 83 G HA3 0.489 4.449 3.960 0.000 0.000 0.127 83 G C -1.948 173.089 174.900 0.228 0.000 1.203 83 G CA -0.212 44.969 45.100 0.136 0.000 1.145 83 G HN 0.826 nan 8.290 nan 0.000 0.580 84 Y N -1.849 118.484 120.300 0.054 0.000 2.741 84 Y HA 0.775 5.325 4.550 0.000 0.000 0.339 84 Y C -2.081 173.890 175.900 0.119 0.000 1.226 84 Y CA -2.020 56.123 58.100 0.072 0.000 1.072 84 Y CB 1.325 39.814 38.460 0.049 0.000 1.331 84 Y HN 0.840 nan 8.280 nan 0.000 0.453 85 F N 2.113 122.143 119.950 0.133 0.000 2.495 85 F HA 0.648 5.176 4.527 0.000 0.000 0.327 85 F C -0.870 175.071 175.800 0.236 0.000 1.103 85 F CA -0.576 57.463 58.000 0.064 0.000 0.949 85 F CB 1.816 40.870 39.000 0.089 0.000 1.142 85 F HN 0.751 nan 8.300 nan 0.000 0.457 86 E N 5.583 125.374 120.200 -0.682 0.000 2.224 86 E HA 0.431 4.781 4.350 0.000 0.000 0.265 86 E C -1.707 174.447 176.600 -0.743 0.000 0.878 86 E CA -0.804 55.326 56.400 -0.450 0.000 0.759 86 E CB 2.150 31.849 29.700 -0.000 0.000 1.164 86 E HN 0.560 nan 8.360 nan 0.000 0.414 87 V N 4.104 123.751 119.914 -0.445 0.000 2.555 87 V HA 0.057 4.177 4.120 0.000 0.000 0.286 87 V C 1.349 177.418 176.094 -0.042 0.000 1.044 87 V CA 0.845 63.043 62.300 -0.169 0.000 1.026 87 V CB 1.128 32.977 31.823 0.044 0.000 0.981 87 V HN 0.948 nan 8.190 nan 0.000 0.480 88 T N 1.006 115.607 114.554 0.079 0.000 2.999 88 T HA 0.197 4.547 4.350 0.000 0.000 0.247 88 T C 0.474 175.273 174.700 0.165 0.000 1.012 88 T CA 0.163 62.357 62.100 0.157 0.000 1.048 88 T CB 0.126 69.163 68.868 0.282 0.000 1.020 88 T HN 0.613 nan 8.240 nan 0.000 0.478 89 H N 1.016 120.127 119.070 0.068 0.000 2.679 89 H HA 0.589 5.145 4.556 0.000 0.000 0.367 89 H C -1.146 174.239 175.328 0.095 0.000 1.162 89 H CA -1.343 54.755 56.048 0.084 0.000 1.181 89 H CB 1.360 31.181 29.762 0.098 0.000 1.693 89 H HN 0.155 nan 8.280 nan 0.000 0.538 90 D N 2.836 123.339 120.400 0.172 0.000 2.339 90 D HA 0.094 4.734 4.640 0.000 0.000 0.241 90 D C 0.454 176.828 176.300 0.122 0.000 1.183 90 D CA -0.168 53.909 54.000 0.129 0.000 0.859 90 D CB 0.556 41.404 40.800 0.080 0.000 1.067 90 D HN 0.710 nan 8.370 nan 0.000 0.484 91 I N 1.239 121.878 120.570 0.115 0.000 3.947 91 I HA 0.113 4.283 4.170 0.000 0.000 0.327 91 I C 1.629 177.783 176.117 0.062 0.000 1.519 91 I CA -0.482 60.884 61.300 0.111 0.000 1.122 91 I CB 0.318 38.401 38.000 0.139 0.000 1.146 91 I HN 0.151 nan 8.210 nan 0.000 0.442 92 T N -0.691 113.898 114.554 0.059 0.000 2.996 92 T HA -0.191 4.159 4.350 0.000 0.000 0.271 92 T C 1.635 176.331 174.700 -0.008 0.000 1.126 92 T CA 1.592 63.730 62.100 0.064 0.000 1.103 92 T CB -0.428 68.484 68.868 0.074 0.000 0.870 92 T HN 0.724 nan 8.240 nan 0.000 0.528 93 K N -0.821 119.510 120.400 -0.115 0.000 2.486 93 K HA -0.025 4.295 4.320 0.000 0.000 0.194 93 K C 0.933 177.363 176.600 -0.284 0.000 1.033 93 K CA 0.529 56.675 56.287 -0.235 0.000 1.004 93 K CB -0.173 32.106 32.500 -0.368 0.000 0.798 93 K HN 0.415 nan 8.250 nan 0.000 0.495 94 Y N 0.888 121.175 120.300 -0.022 0.000 2.576 94 Y HA 0.174 4.725 4.550 0.000 0.000 0.282 94 Y C 1.206 177.083 175.900 -0.039 0.000 1.139 94 Y CA 0.062 58.137 58.100 -0.042 0.000 1.265 94 Y CB 0.431 38.861 38.460 -0.051 0.000 1.376 94 Y HN 0.106 nan 8.280 nan 0.000 0.511 95 S N 0.852 116.645 115.700 0.155 0.000 2.536 95 S HA 0.319 4.790 4.470 0.000 0.000 0.298 95 S C 0.285 174.971 174.600 0.143 0.000 1.083 95 S CA -0.777 57.501 58.200 0.130 0.000 0.995 95 S CB 1.643 64.950 63.200 0.177 0.000 1.058 95 S HN 0.369 nan 8.310 nan 0.000 0.488 96 K N 2.374 122.828 120.400 0.091 0.000 2.374 96 K HA 0.345 4.666 4.320 0.000 0.000 0.196 96 K C 0.647 177.273 176.600 0.044 0.000 1.023 96 K CA 0.102 56.428 56.287 0.065 0.000 1.103 96 K CB -0.154 32.362 32.500 0.027 0.000 0.848 96 K HN 0.662 nan 8.250 nan 0.000 0.528 97 A N 2.429 125.270 122.820 0.035 0.000 2.580 97 A HA -0.063 4.257 4.320 0.000 0.000 0.244 97 A C 0.861 178.345 177.584 -0.167 0.000 1.045 97 A CA 0.185 52.134 52.037 -0.147 0.000 0.761 97 A CB 0.118 18.898 19.000 -0.367 0.000 0.962 97 A HN 0.411 nan 8.150 nan 0.000 0.512 98 K N 2.035 122.331 120.400 -0.173 0.000 2.218 98 K HA -0.123 4.197 4.320 0.000 0.000 0.205 98 K C 1.583 178.087 176.600 -0.160 0.000 1.046 98 K CA 1.537 57.756 56.287 -0.114 0.000 0.933 98 K CB -0.189 32.255 32.500 -0.093 0.000 0.728 98 K HN 0.589 nan 8.250 nan 0.000 0.454 99 V N -0.040 119.651 119.914 -0.372 0.000 2.759 99 V HA -0.128 3.992 4.120 0.000 0.000 0.256 99 V C 0.657 176.549 176.094 -0.336 0.000 1.080 99 V CA 1.410 63.452 62.300 -0.430 0.000 1.101 99 V CB -0.252 31.114 31.823 -0.762 0.000 0.698 99 V HN 0.234 nan 8.190 nan 0.000 0.477 100 F N -0.462 119.490 119.950 0.002 0.000 2.678 100 F HA 0.330 4.857 4.527 0.000 0.000 0.305 100 F C 1.840 177.665 175.800 0.041 0.000 1.090 100 F CA -0.517 57.518 58.000 0.058 0.000 1.272 100 F CB -0.513 38.522 39.000 0.059 0.000 1.060 100 F HN 0.138 nan 8.300 nan 0.000 0.576 101 E N 0.981 121.263 120.200 0.137 0.000 2.164 101 E HA -0.282 4.068 4.350 0.000 0.000 0.233 101 E C 0.035 176.759 176.600 0.207 0.000 1.073 101 E CA 2.452 58.943 56.400 0.152 0.000 0.941 101 E CB -0.264 29.538 29.700 0.170 0.000 0.820 101 E HN 0.664 nan 8.360 nan 0.000 0.486 102 H N -3.320 115.810 119.070 0.100 0.000 3.016 102 H HA 0.479 5.036 4.556 0.000 0.000 0.362 102 H C -0.692 174.687 175.328 0.084 0.000 1.233 102 H CA -0.962 55.134 56.048 0.080 0.000 1.124 102 H CB 0.503 30.293 29.762 0.048 0.000 1.850 102 H HN -0.073 nan 8.280 nan 0.000 0.549 103 I N 1.748 122.375 120.570 0.095 0.000 2.710 103 I HA 0.213 4.383 4.170 0.000 0.000 0.286 103 I C 1.365 177.499 176.117 0.027 0.000 1.181 103 I CA 1.762 63.084 61.300 0.037 0.000 1.430 103 I CB 0.595 38.628 38.000 0.055 0.000 1.367 103 I HN 1.121 nan 8.210 nan 0.000 0.577 104 G N 4.326 113.103 108.800 -0.038 0.000 2.175 104 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 104 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 104 G C 0.452 175.306 174.900 -0.076 0.000 0.982 104 G CA -0.342 44.750 45.100 -0.014 0.000 0.641 104 G HN 0.579 nan 8.290 nan 0.000 0.527 105 K N 1.295 121.523 120.400 -0.286 0.000 2.383 105 K HA 0.323 4.643 4.320 0.000 0.000 0.286 105 K C 0.202 176.747 176.600 -0.091 0.000 1.051 105 K CA 0.007 56.111 56.287 -0.305 0.000 0.974 105 K CB 0.202 32.338 32.500 -0.607 0.000 0.968 105 K HN 0.212 nan 8.250 nan 0.000 0.475 106 K N 2.404 122.796 120.400 -0.014 0.000 2.138 106 K HA 0.295 4.615 4.320 0.000 0.000 0.263 106 K C -0.776 175.899 176.600 0.126 0.000 0.965 106 K CA -0.584 55.738 56.287 0.060 0.000 0.868 106 K CB 1.928 34.401 32.500 -0.044 0.000 1.083 106 K HN 0.471 nan 8.250 nan 0.000 0.443 107 T N 4.013 118.717 114.554 0.251 0.000 3.031 107 T HA 0.248 4.599 4.350 0.000 0.000 0.305 107 T C -2.703 172.164 174.700 0.277 0.000 0.985 107 T CA -1.522 60.726 62.100 0.245 0.000 1.008 107 T CB 1.610 70.655 68.868 0.295 0.000 1.005 107 T HN 0.364 nan 8.240 nan 0.000 0.444 108 P HA 0.157 nan 4.420 nan 0.000 0.263 108 P C -0.432 177.060 177.300 0.319 0.000 1.175 108 P CA -0.040 63.202 63.100 0.236 0.000 0.761 108 P CB 0.320 32.109 31.700 0.148 0.000 0.794 109 I N -0.648 120.062 120.570 0.234 0.000 3.108 109 I HA 0.913 5.084 4.170 0.000 0.000 0.312 109 I C -1.176 175.095 176.117 0.257 0.000 1.095 109 I CA -1.685 59.657 61.300 0.070 0.000 1.000 109 I CB 2.490 40.308 38.000 -0.303 0.000 1.229 109 I HN 0.288 nan 8.210 nan 0.000 0.454 110 A N 2.626 125.491 122.820 0.075 0.000 2.422 110 A HA 0.834 5.154 4.320 0.000 0.000 0.302 110 A C -1.241 176.296 177.584 -0.078 0.000 1.041 110 A CA -0.561 51.561 52.037 0.142 0.000 0.708 110 A CB 1.748 20.915 19.000 0.278 0.000 1.257 110 A HN 0.584 nan 8.150 nan 0.000 0.414 111 V N 1.786 121.564 119.914 -0.226 0.000 2.841 111 V HA 0.707 4.827 4.120 0.000 0.000 0.310 111 V C -0.197 175.614 176.094 -0.471 0.000 1.090 111 V CA -0.676 61.406 62.300 -0.364 0.000 0.930 111 V CB 2.137 33.672 31.823 -0.480 0.000 1.014 111 V HN 0.932 nan 8.190 nan 0.000 0.425 112 R N 2.479 122.594 120.500 -0.641 0.000 2.515 112 R HA 0.595 4.935 4.340 0.000 0.000 0.291 112 R C -1.842 174.032 176.300 -0.711 0.000 1.046 112 R CA -0.393 55.385 56.100 -0.536 0.000 0.914 112 R CB 1.455 31.604 30.300 -0.251 0.000 1.191 112 R HN 0.590 nan 8.270 nan 0.000 0.435 113 F N 1.414 121.123 119.950 -0.402 0.000 2.403 113 F HA 0.569 5.096 4.527 0.000 0.000 0.326 113 F C 0.808 176.486 175.800 -0.204 0.000 1.081 113 F CA -0.113 57.632 58.000 -0.424 0.000 1.041 113 F CB 1.942 40.432 39.000 -0.850 0.000 1.234 113 F HN 0.569 nan 8.300 nan 0.000 0.503 114 S N -1.318 114.498 115.700 0.193 0.000 2.655 114 S HA 0.620 5.090 4.470 0.000 0.000 0.266 114 S C -0.588 174.166 174.600 0.256 0.000 1.149 114 S CA -0.511 57.830 58.200 0.235 0.000 0.818 114 S CB 1.210 64.555 63.200 0.242 0.000 1.130 114 S HN 0.756 nan 8.310 nan 0.000 0.476 115 T N -1.534 113.115 114.554 0.158 0.000 2.960 115 T HA 0.784 5.134 4.350 0.000 0.000 0.279 115 T C 0.756 175.360 174.700 -0.160 0.000 1.171 115 T CA 0.291 62.425 62.100 0.057 0.000 0.952 115 T CB 0.004 68.900 68.868 0.047 0.000 2.127 115 T HN 0.914 nan 8.240 nan 0.000 0.573 116 V N -0.525 119.269 119.914 -0.200 0.000 3.889 116 V HA 0.427 4.547 4.120 0.000 0.000 0.184 116 V C 2.678 178.662 176.094 -0.184 0.000 1.311 116 V CA 0.386 62.461 62.300 -0.374 0.000 1.277 116 V CB -0.743 30.909 31.823 -0.285 0.000 1.364 116 V HN 0.926 nan 8.190 nan 0.000 0.567 117 A N 0.788 123.514 122.820 -0.156 0.000 1.968 117 A HA 0.260 4.580 4.320 0.000 0.000 0.217 117 A C 1.598 179.117 177.584 -0.108 0.000 1.169 117 A CA 1.154 53.096 52.037 -0.159 0.000 0.638 117 A CB -1.062 17.812 19.000 -0.210 0.000 0.812 117 A HN 0.721 nan 8.150 nan 0.000 0.446 118 G N 1.480 110.233 108.800 -0.078 0.000 2.265 118 G HA2 0.335 4.295 3.960 0.000 0.000 0.240 118 G HA3 0.335 4.295 3.960 0.000 0.000 0.240 118 G C 0.095 174.983 174.900 -0.021 0.000 1.270 118 G CA -0.264 44.809 45.100 -0.046 0.000 0.901 118 G HN 0.551 nan 8.290 nan 0.000 0.507 119 E N 2.150 122.338 120.200 -0.020 0.000 2.605 119 E HA 0.066 4.416 4.350 0.000 0.000 0.255 119 E C 1.384 178.000 176.600 0.026 0.000 1.369 119 E CA -0.429 55.973 56.400 0.003 0.000 1.017 119 E CB 0.172 29.872 29.700 0.001 0.000 1.086 119 E HN 0.328 nan 8.360 nan 0.000 0.605 120 S N -0.069 115.655 115.700 0.039 0.000 2.402 120 S HA -0.133 4.338 4.470 0.000 0.000 0.233 120 S C 1.578 176.201 174.600 0.040 0.000 1.030 120 S CA 1.543 59.775 58.200 0.052 0.000 1.003 120 S CB -0.406 62.830 63.200 0.060 0.000 0.813 120 S HN 0.683 nan 8.310 nan 0.000 0.477 121 G N 0.640 109.457 108.800 0.028 0.000 2.939 121 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 121 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 121 G C 0.574 175.483 174.900 0.015 0.000 1.160 121 G CA 0.393 45.505 45.100 0.020 0.000 0.770 121 G HN 0.595 nan 8.290 nan 0.000 0.543 122 S N 0.248 115.957 115.700 0.014 0.000 2.592 122 S HA 0.518 4.988 4.470 0.000 0.000 0.256 122 S C 0.548 175.159 174.600 0.019 0.000 1.369 122 S CA 0.115 58.319 58.200 0.008 0.000 0.984 122 S CB 0.980 64.179 63.200 -0.001 0.000 0.919 122 S HN 0.732 nan 8.310 nan 0.000 0.576 123 A N 0.277 123.106 122.820 0.014 0.000 2.279 123 A HA 0.488 4.809 4.320 0.000 0.000 0.303 123 A C 0.667 178.276 177.584 0.043 0.000 1.108 123 A CA -0.616 51.436 52.037 0.025 0.000 0.830 123 A CB 0.179 19.184 19.000 0.008 0.000 1.106 123 A HN 0.870 nan 8.150 nan 0.000 0.493 124 D N 0.323 120.763 120.400 0.068 0.000 2.144 124 D HA -0.044 4.596 4.640 0.000 0.000 0.207 124 D C 1.365 177.702 176.300 0.061 0.000 0.970 124 D CA 2.199 56.255 54.000 0.093 0.000 0.853 124 D CB -0.510 40.373 40.800 0.137 0.000 1.007 124 D HN 0.680 nan 8.370 nan 0.000 0.469 125 T N 0.504 115.081 114.554 0.039 0.000 4.282 125 T HA 0.307 4.657 4.350 0.000 0.000 0.231 125 T C 0.072 174.761 174.700 -0.019 0.000 1.004 125 T CA -0.422 61.672 62.100 -0.010 0.000 1.146 125 T CB -1.076 67.730 68.868 -0.103 0.000 1.285 125 T HN -0.186 nan 8.240 nan 0.000 0.971 126 V N 0.993 120.906 119.914 -0.002 0.000 2.841 126 V HA 0.528 4.648 4.120 0.000 0.000 0.310 126 V C 0.319 176.405 176.094 -0.013 0.000 1.090 126 V CA -1.721 60.570 62.300 -0.016 0.000 0.930 126 V CB 1.847 33.659 31.823 -0.019 0.000 1.014 126 V HN 0.708 nan 8.190 nan 0.000 0.425 127 R N 2.230 122.707 120.500 -0.038 0.000 2.483 127 R HA 0.337 4.677 4.340 0.000 0.000 0.329 127 R C -1.034 175.241 176.300 -0.042 0.000 0.961 127 R CA 0.836 56.904 56.100 -0.054 0.000 1.041 127 R CB -0.168 30.056 30.300 -0.126 0.000 0.930 127 R HN 0.895 nan 8.270 nan 0.000 0.413 128 D N 4.090 124.498 120.400 0.014 0.000 2.751 128 D HA 0.223 4.863 4.640 0.000 0.000 0.236 128 D C -2.880 173.487 176.300 0.113 0.000 1.196 128 D CA -1.256 52.774 54.000 0.049 0.000 0.741 128 D CB 1.832 42.641 40.800 0.016 0.000 1.474 128 D HN 0.244 nan 8.370 nan 0.000 0.452 129 P HA 0.367 nan 4.420 nan 0.000 0.269 129 P C -0.619 176.802 177.300 0.201 0.000 1.215 129 P CA -0.346 62.870 63.100 0.194 0.000 0.780 129 P CB 0.583 32.419 31.700 0.226 0.000 0.898 130 R N 0.874 121.525 120.500 0.251 0.000 2.474 130 R HA 0.660 5.000 4.340 0.000 0.000 0.295 130 R C 0.316 176.828 176.300 0.352 0.000 0.980 130 R CA -0.428 55.845 56.100 0.289 0.000 0.934 130 R CB 0.812 31.292 30.300 0.300 0.000 1.101 130 R HN 0.602 nan 8.270 nan 0.000 0.469 131 G N 1.713 110.736 108.800 0.372 0.000 2.338 131 G HA2 0.432 4.392 3.960 0.000 0.000 0.298 131 G HA3 0.432 4.392 3.960 0.000 0.000 0.298 131 G C -1.351 173.641 174.900 0.153 0.000 1.140 131 G CA -0.007 45.279 45.100 0.310 0.000 0.860 131 G HN 0.379 nan 8.290 nan 0.000 0.470 132 F N 2.729 122.628 119.950 -0.085 0.000 2.824 132 F HA 0.631 5.158 4.527 0.000 0.000 0.375 132 F C 0.159 175.712 175.800 -0.411 0.000 1.190 132 F CA -1.722 56.118 58.000 -0.267 0.000 1.180 132 F CB 0.966 39.963 39.000 -0.005 0.000 1.477 132 F HN 0.657 nan 8.300 nan 0.000 0.542 133 A N 3.586 126.181 122.820 -0.375 0.000 2.303 133 A HA 0.881 5.201 4.320 0.000 0.000 0.317 133 A C -1.286 175.936 177.584 -0.603 0.000 1.149 133 A CA -0.527 51.066 52.037 -0.739 0.000 0.822 133 A CB 1.248 19.197 19.000 -1.752 0.000 1.131 133 A HN 0.399 nan 8.150 nan 0.000 0.493 134 V N 1.427 121.064 119.914 -0.462 0.000 2.623 134 V HA 0.461 4.582 4.120 0.000 0.000 0.304 134 V C -0.289 175.583 176.094 -0.371 0.000 1.054 134 V CA -0.786 61.228 62.300 -0.477 0.000 0.882 134 V CB 1.647 32.954 31.823 -0.861 0.000 1.002 134 V HN 0.921 nan 8.190 nan 0.000 0.424 135 K N 3.671 123.858 120.400 -0.355 0.000 2.339 135 K HA 0.627 4.948 4.320 0.000 0.000 0.264 135 K C -1.648 174.546 176.600 -0.677 0.000 0.986 135 K CA -0.495 55.500 56.287 -0.487 0.000 0.866 135 K CB 0.866 32.996 32.500 -0.618 0.000 1.103 135 K HN 0.520 nan 8.250 nan 0.000 0.441 136 F N 3.850 123.486 119.950 -0.524 0.000 2.405 136 F HA 0.248 4.775 4.527 0.000 0.000 0.355 136 F C -0.233 175.374 175.800 -0.322 0.000 1.121 136 F CA -0.575 57.219 58.000 -0.345 0.000 1.112 136 F CB 0.724 39.551 39.000 -0.289 0.000 1.126 136 F HN 0.452 nan 8.300 nan 0.000 0.481 137 Y N 1.570 121.862 120.300 -0.013 0.000 2.767 137 Y HA 0.175 4.725 4.550 0.000 0.000 0.354 137 Y C 1.135 176.938 175.900 -0.162 0.000 1.292 137 Y CA -0.831 57.173 58.100 -0.160 0.000 1.749 137 Y CB -0.468 37.782 38.460 -0.351 0.000 1.841 137 Y HN 0.559 nan 8.280 nan 0.000 0.454 138 T N -2.931 111.635 114.554 0.019 0.000 2.788 138 T HA 0.090 4.440 4.350 0.000 0.000 0.287 138 T C 1.178 175.838 174.700 -0.066 0.000 1.007 138 T CA -0.489 61.596 62.100 -0.024 0.000 1.005 138 T CB 1.051 69.885 68.868 -0.057 0.000 1.012 138 T HN 0.472 nan 8.240 nan 0.000 0.530 139 E N 0.296 120.457 120.200 -0.064 0.000 2.106 139 E HA -0.009 4.341 4.350 0.000 0.000 0.192 139 E C 0.847 177.407 176.600 -0.067 0.000 0.984 139 E CA 1.037 57.399 56.400 -0.064 0.000 0.806 139 E CB -0.096 29.578 29.700 -0.045 0.000 0.750 139 E HN 0.630 nan 8.360 nan 0.000 0.458 140 D N 0.249 120.603 120.400 -0.077 0.000 2.881 140 D HA 0.306 4.946 4.640 0.000 0.000 0.240 140 D C 0.097 176.351 176.300 -0.077 0.000 1.249 140 D CA 0.649 54.601 54.000 -0.079 0.000 0.839 140 D CB -0.055 40.686 40.800 -0.097 0.000 1.042 140 D HN 0.215 nan 8.370 nan 0.000 0.475 141 G N 0.615 109.374 108.800 -0.068 0.000 2.710 141 G HA2 -0.219 3.741 3.960 0.000 0.000 0.668 141 G HA3 -0.219 3.741 3.960 0.000 0.000 0.668 141 G C -0.464 174.405 174.900 -0.052 0.000 1.320 141 G CA -1.079 43.986 45.100 -0.059 0.000 0.860 141 G HN 0.185 nan 8.290 nan 0.000 0.538 142 N N -0.551 118.117 118.700 -0.053 0.000 2.518 142 N HA 0.542 5.282 4.740 0.000 0.000 0.283 142 N C -0.764 174.763 175.510 0.027 0.000 1.119 142 N CA -0.169 52.835 53.050 -0.078 0.000 0.983 142 N CB 1.265 39.647 38.487 -0.174 0.000 1.139 142 N HN 0.688 nan 8.380 nan 0.000 0.465 143 W N 2.779 123.975 121.300 -0.174 0.000 2.475 143 W HA 0.367 5.027 4.660 0.000 0.000 0.320 143 W C -1.393 175.090 176.519 -0.060 0.000 1.022 143 W CA -0.910 56.336 57.345 -0.165 0.000 1.240 143 W CB 0.564 29.834 29.460 -0.315 0.000 1.328 143 W HN 0.331 nan 8.180 nan 0.000 0.439 144 D N 5.605 125.939 120.400 -0.109 0.000 2.280 144 D HA 0.205 4.846 4.640 0.000 0.000 0.236 144 D C -0.789 175.280 176.300 -0.385 0.000 1.082 144 D CA -0.316 53.562 54.000 -0.204 0.000 0.834 144 D CB 1.928 42.737 40.800 0.014 0.000 1.100 144 D HN 0.337 nan 8.370 nan 0.000 0.486 145 L N 4.289 125.198 121.223 -0.523 0.000 2.426 145 L HA 0.211 4.551 4.340 0.000 0.000 0.255 145 L C -0.920 175.767 176.870 -0.304 0.000 1.080 145 L CA -0.793 53.738 54.840 -0.515 0.000 0.960 145 L CB 0.656 42.243 42.059 -0.786 0.000 1.326 145 L HN 0.084 nan 8.230 nan 0.000 0.441 146 V N 3.385 123.192 119.914 -0.178 0.000 2.381 146 V HA 0.620 4.740 4.120 0.000 0.000 0.257 146 V C 1.066 177.135 176.094 -0.041 0.000 1.057 146 V CA 0.111 62.307 62.300 -0.173 0.000 1.013 146 V CB -0.366 31.351 31.823 -0.176 0.000 1.069 146 V HN 0.728 nan 8.190 nan 0.000 0.484 147 G N 3.529 112.318 108.800 -0.018 0.000 2.685 147 G HA2 0.629 4.589 3.960 0.000 0.000 0.298 147 G HA3 0.629 4.589 3.960 0.000 0.000 0.298 147 G C -0.820 174.170 174.900 0.149 0.000 1.277 147 G CA -0.739 44.421 45.100 0.101 0.000 0.986 147 G HN 0.495 nan 8.290 nan 0.000 0.487 148 N N -0.915 117.889 118.700 0.174 0.000 2.813 148 N HA 0.264 5.005 4.740 0.000 0.000 0.320 148 N C 0.611 176.268 175.510 0.246 0.000 1.315 148 N CA -0.710 52.485 53.050 0.242 0.000 0.871 148 N CB 1.025 39.654 38.487 0.237 0.000 1.241 148 N HN 0.542 nan 8.380 nan 0.000 0.602 149 N N -1.616 117.248 118.700 0.273 0.000 2.203 149 N HA 0.023 4.763 4.740 0.000 0.000 0.207 149 N C -0.375 175.368 175.510 0.388 0.000 1.130 149 N CA -0.078 53.152 53.050 0.299 0.000 0.861 149 N CB 0.240 38.925 38.487 0.329 0.000 1.005 149 N HN 0.376 nan 8.380 nan 0.000 0.507 150 T N 0.302 114.966 114.554 0.184 0.000 2.861 150 T HA 0.400 4.750 4.350 0.000 0.000 0.287 150 T C -2.450 172.024 174.700 -0.376 0.000 1.003 150 T CA -1.887 60.002 62.100 -0.351 0.000 0.977 150 T CB 2.329 70.739 68.868 -0.763 0.000 0.996 150 T HN -0.199 nan 8.240 nan 0.000 0.448 151 P HA 0.207 nan 4.420 nan 0.000 0.245 151 P C 0.220 177.217 177.300 -0.506 0.000 1.212 151 P CA 0.243 62.892 63.100 -0.751 0.000 0.774 151 P CB -0.314 30.827 31.700 -0.932 0.000 0.999 152 I N -5.811 114.440 120.570 -0.532 0.000 3.466 152 I HA 0.678 4.848 4.170 0.000 0.000 0.311 152 I C -0.783 175.162 176.117 -0.285 0.000 1.155 152 I CA -1.586 59.462 61.300 -0.420 0.000 0.959 152 I CB 1.411 39.064 38.000 -0.578 0.000 1.332 152 I HN -0.343 nan 8.210 nan 0.000 0.483 153 F N -0.520 119.197 119.950 -0.388 0.000 2.643 153 F HA 0.528 5.055 4.527 0.000 0.000 0.314 153 F C 0.070 175.693 175.800 -0.295 0.000 1.096 153 F CA -0.716 57.091 58.000 -0.321 0.000 0.953 153 F CB 1.841 40.772 39.000 -0.114 0.000 1.345 153 F HN 0.418 nan 8.300 nan 0.000 0.468 154 F N 1.978 121.702 119.950 -0.378 0.000 2.134 154 F HA -0.035 4.492 4.527 0.000 0.000 0.299 154 F C 0.823 176.631 175.800 0.015 0.000 1.097 154 F CA 1.310 59.180 58.000 -0.217 0.000 1.264 154 F CB -0.428 38.291 39.000 -0.468 0.000 1.001 154 F HN 0.118 nan 8.300 nan 0.000 0.479 155 I N -2.030 118.770 120.570 0.384 0.000 3.067 155 I HA 0.497 4.667 4.170 0.000 0.000 0.312 155 I C 0.374 176.633 176.117 0.237 0.000 1.073 155 I CA -1.166 60.303 61.300 0.282 0.000 1.016 155 I CB 2.236 40.417 38.000 0.302 0.000 1.227 155 I HN -0.117 nan 8.210 nan 0.000 0.456 156 R N -0.288 120.308 120.500 0.160 0.000 2.535 156 R HA 0.413 4.753 4.340 0.000 0.000 0.323 156 R C -0.714 175.648 176.300 0.104 0.000 0.979 156 R CA -0.351 55.819 56.100 0.117 0.000 1.120 156 R CB 0.294 30.649 30.300 0.092 0.000 1.306 156 R HN 0.588 nan 8.270 nan 0.000 0.540 157 D N 1.426 121.902 120.400 0.125 0.000 2.620 157 D HA 0.201 4.841 4.640 0.000 0.000 0.252 157 D C -1.832 174.546 176.300 0.131 0.000 1.207 157 D CA -2.333 51.733 54.000 0.110 0.000 0.884 157 D CB 2.360 43.227 40.800 0.111 0.000 1.262 157 D HN -0.200 nan 8.370 nan 0.000 0.552 158 P HA -0.151 nan 4.420 nan 0.000 0.217 158 P C 1.702 179.092 177.300 0.150 0.000 1.148 158 P CA 0.482 63.638 63.100 0.093 0.000 0.828 158 P CB 0.602 32.316 31.700 0.023 0.000 0.783 159 I N -1.436 119.207 120.570 0.121 0.000 2.850 159 I HA -0.173 3.997 4.170 0.000 0.000 0.266 159 I C 1.959 178.167 176.117 0.152 0.000 1.257 159 I CA 1.105 62.474 61.300 0.116 0.000 1.465 159 I CB -0.359 37.691 38.000 0.083 0.000 1.091 159 I HN -0.183 nan 8.210 nan 0.000 0.467 160 L N -1.913 119.438 121.223 0.213 0.000 2.463 160 L HA 0.040 4.380 4.340 0.000 0.000 0.219 160 L C 1.983 179.017 176.870 0.273 0.000 1.088 160 L CA 0.267 55.270 54.840 0.273 0.000 0.849 160 L CB -0.603 41.676 42.059 0.365 0.000 1.012 160 L HN 0.136 nan 8.230 nan 0.000 0.468 161 F N 2.209 122.246 119.950 0.144 0.000 2.063 161 F HA -0.228 4.300 4.527 0.000 0.000 0.298 161 F C -0.508 175.321 175.800 0.049 0.000 1.109 161 F CA 2.116 60.210 58.000 0.157 0.000 1.212 161 F CB -1.330 37.737 39.000 0.112 0.000 0.973 161 F HN 0.079 nan 8.300 nan 0.000 0.480 162 P HA -0.191 nan 4.420 nan 0.000 0.214 162 P C 1.863 178.845 177.300 -0.529 0.000 1.163 162 P CA 2.745 65.708 63.100 -0.228 0.000 0.889 162 P CB -0.219 31.392 31.700 -0.148 0.000 0.790 163 S N -0.777 114.728 115.700 -0.325 0.000 2.356 163 S HA -0.200 4.271 4.470 0.000 0.000 0.223 163 S C 1.743 176.034 174.600 -0.514 0.000 1.032 163 S CA 1.220 59.233 58.200 -0.312 0.000 1.005 163 S CB -1.576 61.594 63.200 -0.050 0.000 0.867 163 S HN 0.112 nan 8.310 nan 0.000 0.449 164 F N 2.926 122.389 119.950 -0.812 0.000 2.091 164 F HA -0.152 4.375 4.527 0.000 0.000 0.299 164 F C 1.843 177.144 175.800 -0.833 0.000 1.103 164 F CA 1.196 58.486 58.000 -1.184 0.000 1.228 164 F CB -0.384 38.156 39.000 -0.766 0.000 0.984 164 F HN 0.063 nan 8.300 nan 0.000 0.477 165 I N -0.072 119.973 120.570 -0.874 0.000 2.493 165 I HA -0.257 3.913 4.170 0.000 0.000 0.254 165 I C 2.428 178.246 176.117 -0.498 0.000 1.160 165 I CA 1.361 62.181 61.300 -0.801 0.000 1.445 165 I CB -1.806 35.803 38.000 -0.653 0.000 1.086 165 I HN 0.369 nan 8.210 nan 0.000 0.433 166 H N 0.434 119.192 119.070 -0.520 0.000 2.326 166 H HA -0.117 4.439 4.556 0.000 0.000 0.301 166 H C 2.497 177.570 175.328 -0.424 0.000 1.081 166 H CA 1.553 57.378 56.048 -0.371 0.000 1.334 166 H CB 0.335 29.939 29.762 -0.262 0.000 1.385 166 H HN 0.343 nan 8.280 nan 0.000 0.504 167 S N 0.559 116.006 115.700 -0.421 0.000 2.399 167 S HA -0.158 4.313 4.470 0.000 0.000 0.231 167 S C 1.896 176.150 174.600 -0.578 0.000 1.022 167 S CA 0.881 58.794 58.200 -0.478 0.000 0.983 167 S CB -0.033 62.816 63.200 -0.585 0.000 0.803 167 S HN 0.344 nan 8.310 nan 0.000 0.480 168 Q N 0.968 120.309 119.800 -0.765 0.000 2.369 168 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 168 Q C 0.959 176.693 176.000 -0.442 0.000 0.963 168 Q CA 0.774 56.147 55.803 -0.717 0.000 0.894 168 Q CB -0.001 28.181 28.738 -0.926 0.000 0.965 168 Q HN 0.631 nan 8.270 nan 0.000 0.475 169 K N 0.589 120.767 120.400 -0.370 0.000 2.727 169 K HA 0.312 4.632 4.320 0.000 0.000 0.299 169 K C 0.568 177.024 176.600 -0.240 0.000 0.996 169 K CA -0.622 55.502 56.287 -0.271 0.000 1.212 169 K CB 0.330 32.691 32.500 -0.232 0.000 1.529 169 K HN -0.019 nan 8.250 nan 0.000 0.646 170 R N 1.799 122.159 120.500 -0.234 0.000 2.615 170 R HA 0.122 4.462 4.340 0.000 0.000 0.270 170 R C 0.564 176.766 176.300 -0.165 0.000 1.081 170 R CA -0.504 55.456 56.100 -0.233 0.000 1.154 170 R CB 0.098 30.169 30.300 -0.383 0.000 1.063 170 R HN 0.535 nan 8.270 nan 0.000 0.519 171 N N 2.458 121.088 118.700 -0.116 0.000 2.518 171 N HA 0.009 4.749 4.740 0.000 0.000 0.266 171 N C -1.528 173.959 175.510 -0.039 0.000 1.196 171 N CA -1.317 51.690 53.050 -0.073 0.000 0.947 171 N CB 1.106 39.568 38.487 -0.041 0.000 1.098 171 N HN 0.314 nan 8.380 nan 0.000 0.450 172 P HA -0.182 nan 4.420 nan 0.000 0.216 172 P C 0.912 178.207 177.300 -0.009 0.000 1.150 172 P CA 1.522 64.597 63.100 -0.042 0.000 0.837 172 P CB 0.341 32.004 31.700 -0.063 0.000 0.786 173 Q N 0.045 119.843 119.800 -0.004 0.000 2.287 173 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 173 Q C 2.075 178.087 176.000 0.021 0.000 0.946 173 Q CA 1.686 57.491 55.803 0.002 0.000 0.868 173 Q CB -0.413 28.325 28.738 -0.001 0.000 0.967 173 Q HN 0.209 nan 8.270 nan 0.000 0.516 174 T N -3.182 111.389 114.554 0.029 0.000 2.978 174 T HA -0.054 4.297 4.350 0.000 0.000 0.262 174 T C 0.438 175.206 174.700 0.113 0.000 1.063 174 T CA 1.025 63.151 62.100 0.045 0.000 1.140 174 T CB -0.237 68.645 68.868 0.022 0.000 0.886 174 T HN 0.644 nan 8.240 nan 0.000 0.470 175 H N 0.153 119.197 119.070 -0.044 0.000 3.022 175 H HA -0.100 4.457 4.556 0.000 0.000 0.258 175 H C -0.921 174.380 175.328 -0.044 0.000 1.212 175 H CA 0.420 56.439 56.048 -0.049 0.000 1.126 175 H CB -2.302 27.435 29.762 -0.041 0.000 1.267 175 H HN 0.577 nan 8.280 nan 0.000 0.345 176 L N 0.085 121.260 121.223 -0.080 0.000 2.342 176 L HA 0.481 4.821 4.340 0.000 0.000 0.271 176 L C 0.666 177.473 176.870 -0.104 0.000 1.008 176 L CA -1.463 53.319 54.840 -0.097 0.000 0.818 176 L CB 1.409 43.448 42.059 -0.033 0.000 1.296 176 L HN -0.114 nan 8.230 nan 0.000 0.427 177 K N 1.201 121.540 120.400 -0.102 0.000 2.527 177 K HA 0.023 4.343 4.320 0.000 0.000 0.278 177 K C -0.500 176.073 176.600 -0.046 0.000 0.981 177 K CA 0.574 56.810 56.287 -0.085 0.000 1.009 177 K CB 0.094 32.564 32.500 -0.050 0.000 0.895 177 K HN 0.447 nan 8.250 nan 0.000 0.493 178 D N 4.055 124.422 120.400 -0.055 0.000 2.420 178 D HA 0.248 4.889 4.640 0.000 0.000 0.255 178 D C -2.114 174.178 176.300 -0.013 0.000 1.185 178 D CA -2.330 51.653 54.000 -0.029 0.000 0.904 178 D CB 1.374 42.147 40.800 -0.045 0.000 1.102 178 D HN 0.129 nan 8.370 nan 0.000 0.534 179 P HA -0.113 nan 4.420 nan 0.000 0.217 179 P C 0.835 178.194 177.300 0.099 0.000 1.148 179 P CA 0.806 63.958 63.100 0.086 0.000 0.828 179 P CB 0.538 32.284 31.700 0.077 0.000 0.783 180 D N -1.580 118.845 120.400 0.041 0.000 2.117 180 D HA -0.127 4.513 4.640 0.000 0.000 0.197 180 D C 1.940 178.258 176.300 0.030 0.000 0.987 180 D CA 1.197 55.214 54.000 0.030 0.000 0.829 180 D CB -0.442 40.372 40.800 0.024 0.000 0.961 180 D HN 0.139 nan 8.370 nan 0.000 0.460 181 M N -0.311 119.278 119.600 -0.018 0.000 2.062 181 M HA -0.118 4.362 4.480 0.000 0.000 0.259 181 M C 2.376 178.591 176.300 -0.142 0.000 1.076 181 M CA 0.836 56.098 55.300 -0.062 0.000 1.122 181 M CB -0.751 31.777 32.600 -0.121 0.000 1.312 181 M HN -0.117 nan 8.290 nan 0.000 0.412 182 V N -0.118 119.629 119.914 -0.279 0.000 2.252 182 V HA -0.302 3.818 4.120 0.000 0.000 0.255 182 V C 1.902 177.619 176.094 -0.629 0.000 1.071 182 V CA 2.496 64.425 62.300 -0.619 0.000 1.050 182 V CB -0.992 30.475 31.823 -0.593 0.000 0.654 182 V HN 0.560 nan 8.190 nan 0.000 0.448 183 W N -0.497 120.766 121.300 -0.061 0.000 2.576 183 W HA 0.051 4.712 4.660 0.000 0.000 0.270 183 W C 2.271 178.852 176.519 0.104 0.000 1.255 183 W CA 0.728 58.151 57.345 0.131 0.000 1.314 183 W CB -0.326 29.177 29.460 0.071 0.000 1.101 183 W HN 0.274 nan 8.180 nan 0.000 0.595 184 D N -0.025 120.495 120.400 0.201 0.000 2.144 184 D HA -0.246 4.394 4.640 0.000 0.000 0.199 184 D C 1.821 178.230 176.300 0.182 0.000 0.984 184 D CA 1.239 55.338 54.000 0.165 0.000 0.834 184 D CB -0.371 40.512 40.800 0.139 0.000 0.955 184 D HN 0.120 nan 8.370 nan 0.000 0.465 185 F N -0.360 119.595 119.950 0.008 0.000 2.098 185 F HA -0.073 4.454 4.527 0.000 0.000 0.294 185 F C 1.934 177.816 175.800 0.138 0.000 1.107 185 F CA 1.219 59.229 58.000 0.016 0.000 1.234 185 F CB -0.411 38.525 39.000 -0.107 0.000 1.002 185 F HN -0.024 nan 8.300 nan 0.000 0.472 186 W N 1.023 122.415 121.300 0.154 0.000 2.342 186 W HA -0.194 4.467 4.660 0.000 0.000 0.297 186 W C 3.080 179.585 176.519 -0.022 0.000 1.213 186 W CA 1.904 59.272 57.345 0.038 0.000 1.251 186 W CB -1.656 27.778 29.460 -0.044 0.000 1.136 186 W HN 0.300 nan 8.180 nan 0.000 0.526 187 S N -0.530 115.338 115.700 0.280 0.000 2.481 187 S HA -0.079 4.392 4.470 0.000 0.000 0.231 187 S C 1.756 176.378 174.600 0.036 0.000 0.996 187 S CA 0.894 59.180 58.200 0.143 0.000 0.942 187 S CB -0.494 62.805 63.200 0.166 0.000 0.768 187 S HN 0.256 nan 8.310 nan 0.000 0.520 188 L N 0.007 121.219 121.223 -0.017 0.000 2.513 188 L HA 0.315 4.655 4.340 0.000 0.000 0.222 188 L C 0.675 177.459 176.870 -0.143 0.000 1.096 188 L CA 0.044 54.839 54.840 -0.075 0.000 0.857 188 L CB 0.066 42.073 42.059 -0.088 0.000 1.026 188 L HN 0.106 nan 8.230 nan 0.000 0.469 189 R N 0.740 121.120 120.500 -0.199 0.000 2.664 189 R HA 0.236 4.576 4.340 0.000 0.000 0.281 189 R C -2.002 174.258 176.300 -0.066 0.000 1.383 189 R CA -1.996 53.997 56.100 -0.178 0.000 1.563 189 R CB 0.052 30.138 30.300 -0.358 0.000 1.131 189 R HN -0.057 nan 8.270 nan 0.000 0.599 190 P HA -0.201 nan 4.420 nan 0.000 0.227 190 P C 0.870 178.145 177.300 -0.042 0.000 1.145 190 P CA 1.071 64.129 63.100 -0.069 0.000 0.769 190 P CB 0.340 31.999 31.700 -0.069 0.000 0.769 191 E N 0.686 120.879 120.200 -0.012 0.000 2.347 191 E HA -0.087 4.263 4.350 0.000 0.000 0.196 191 E C 1.447 178.069 176.600 0.037 0.000 1.008 191 E CA 1.148 57.555 56.400 0.012 0.000 0.852 191 E CB -0.668 29.050 29.700 0.030 0.000 0.783 191 E HN 0.320 nan 8.360 nan 0.000 0.505 192 S N 0.951 116.688 115.700 0.061 0.000 2.489 192 S HA -0.001 4.470 4.470 0.000 0.000 0.228 192 S C 2.126 176.720 174.600 -0.009 0.000 0.995 192 S CA 0.137 58.407 58.200 0.116 0.000 0.934 192 S CB -0.557 62.818 63.200 0.291 0.000 0.771 192 S HN 0.175 nan 8.310 nan 0.000 0.522 193 L N 1.272 122.476 121.223 -0.031 0.000 1.976 193 L HA -0.292 4.048 4.340 0.000 0.000 0.223 193 L C 2.759 179.689 176.870 0.100 0.000 1.081 193 L CA 2.416 57.257 54.840 0.001 0.000 0.784 193 L CB -1.010 41.038 42.059 -0.018 0.000 0.896 193 L HN 0.488 nan 8.230 nan 0.000 0.438 194 H N -0.831 118.205 119.070 -0.056 0.000 2.296 194 H HA -0.354 4.203 4.556 0.000 0.000 0.291 194 H C 2.410 177.612 175.328 -0.209 0.000 1.074 194 H CA 2.032 58.007 56.048 -0.122 0.000 1.176 194 H CB 0.063 29.723 29.762 -0.171 0.000 1.357 194 H HN 0.245 nan 8.280 nan 0.000 0.520 195 Q N 0.603 120.230 119.800 -0.288 0.000 2.112 195 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 195 Q C 2.386 178.178 176.000 -0.347 0.000 0.987 195 Q CA 1.957 57.409 55.803 -0.585 0.000 0.858 195 Q CB -0.660 27.384 28.738 -1.157 0.000 0.905 195 Q HN 0.407 nan 8.270 nan 0.000 0.420 196 V N 0.168 119.970 119.914 -0.186 0.000 2.287 196 V HA -0.311 3.809 4.120 0.000 0.000 0.248 196 V C 2.279 178.564 176.094 0.318 0.000 1.053 196 V CA 2.134 64.471 62.300 0.061 0.000 1.027 196 V CB -0.849 30.904 31.823 -0.117 0.000 0.646 196 V HN 0.426 nan 8.190 nan 0.000 0.447 197 S N -0.584 115.316 115.700 0.335 0.000 2.400 197 S HA -0.208 4.262 4.470 0.000 0.000 0.232 197 S C 1.722 176.597 174.600 0.458 0.000 1.025 197 S CA 1.903 60.402 58.200 0.498 0.000 0.993 197 S CB -0.437 63.108 63.200 0.575 0.000 0.808 197 S HN 0.614 nan 8.310 nan 0.000 0.478 198 F N 1.885 121.855 119.950 0.033 0.000 2.149 198 F HA 0.098 4.625 4.527 0.000 0.000 0.294 198 F C 1.844 177.691 175.800 0.079 0.000 1.095 198 F CA 0.559 58.551 58.000 -0.014 0.000 1.276 198 F CB -0.525 38.289 39.000 -0.309 0.000 1.023 198 F HN 0.131 nan 8.300 nan 0.000 0.480 199 L N -0.223 121.216 121.223 0.359 0.000 2.012 199 L HA -0.168 4.172 4.340 0.000 0.000 0.210 199 L C 1.708 178.616 176.870 0.062 0.000 1.073 199 L CA 1.978 56.943 54.840 0.209 0.000 0.748 199 L CB -1.248 40.885 42.059 0.123 0.000 0.891 199 L HN 0.128 nan 8.230 nan 0.000 0.431 200 F N -0.399 119.677 119.950 0.210 0.000 2.804 200 F HA 0.100 4.627 4.527 0.000 0.000 0.303 200 F C 1.765 177.643 175.800 0.129 0.000 1.154 200 F CA 0.323 58.434 58.000 0.185 0.000 1.401 200 F CB -0.467 38.667 39.000 0.224 0.000 1.106 200 F HN 0.222 nan 8.300 nan 0.000 0.568 201 S N -0.789 115.039 115.700 0.214 0.000 2.632 201 S HA 0.057 4.527 4.470 0.000 0.000 0.267 201 S C 1.235 175.850 174.600 0.026 0.000 1.193 201 S CA -0.523 57.735 58.200 0.097 0.000 1.003 201 S CB 0.605 63.814 63.200 0.014 0.000 1.073 201 S HN 0.086 nan 8.310 nan 0.000 0.553 202 D N 0.125 120.510 120.400 -0.024 0.000 2.269 202 D HA 0.039 4.679 4.640 0.000 0.000 0.208 202 D C 1.774 178.059 176.300 -0.025 0.000 0.963 202 D CA 0.655 54.644 54.000 -0.019 0.000 0.864 202 D CB -0.173 40.609 40.800 -0.030 0.000 0.936 202 D HN 0.406 nan 8.370 nan 0.000 0.505 203 R N 0.382 120.827 120.500 -0.092 0.000 2.323 203 R HA 0.055 4.395 4.340 0.000 0.000 0.198 203 R C 1.938 178.279 176.300 0.068 0.000 0.988 203 R CA 0.325 56.398 56.100 -0.045 0.000 1.041 203 R CB -0.251 29.899 30.300 -0.251 0.000 0.926 203 R HN 0.136 nan 8.270 nan 0.000 0.476 204 G N 0.962 109.786 108.800 0.041 0.000 2.448 204 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 204 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 204 G C 0.864 175.805 174.900 0.070 0.000 1.127 204 G CA 0.352 45.496 45.100 0.074 0.000 0.766 204 G HN 0.219 nan 8.290 nan 0.000 0.552 205 I N 2.105 122.708 120.570 0.055 0.000 2.623 205 I HA 0.240 4.410 4.170 0.000 0.000 0.275 205 I C -2.510 173.641 176.117 0.057 0.000 1.108 205 I CA -2.058 59.269 61.300 0.046 0.000 1.120 205 I CB 2.360 40.368 38.000 0.013 0.000 1.249 205 I HN -0.110 nan 8.210 nan 0.000 0.500 206 P HA -0.019 nan 4.420 nan 0.000 0.271 206 P C -0.435 176.919 177.300 0.090 0.000 1.218 206 P CA -0.032 63.130 63.100 0.103 0.000 0.780 206 P CB 1.164 32.947 31.700 0.139 0.000 0.901 207 D N 1.913 122.384 120.400 0.118 0.000 2.608 207 D HA 0.320 4.960 4.640 0.000 0.000 0.224 207 D C 0.788 177.226 176.300 0.230 0.000 1.123 207 D CA 0.592 54.694 54.000 0.171 0.000 1.030 207 D CB -1.085 39.782 40.800 0.111 0.000 1.093 207 D HN 0.658 nan 8.370 nan 0.000 0.497 208 G N 2.454 111.317 108.800 0.104 0.000 2.592 208 G HA2 -0.192 3.769 3.960 0.000 0.000 0.684 208 G HA3 -0.192 3.769 3.960 0.000 0.000 0.684 208 G C 0.482 175.225 174.900 -0.262 0.000 1.291 208 G CA -0.689 44.333 45.100 -0.129 0.000 0.891 208 G HN 0.469 nan 8.290 nan 0.000 0.544 209 H N 0.258 119.203 119.070 -0.208 0.000 2.562 209 H HA 0.087 4.643 4.556 0.000 0.000 0.267 209 H C 2.615 177.782 175.328 -0.269 0.000 0.959 209 H CA 1.124 56.908 56.048 -0.441 0.000 1.204 209 H CB 0.446 29.516 29.762 -1.153 0.000 1.430 209 H HN 0.490 nan 8.280 nan 0.000 0.545 210 R N 0.225 120.655 120.500 -0.116 0.000 2.246 210 R HA 0.022 4.363 4.340 0.000 0.000 0.199 210 R C 0.283 176.373 176.300 -0.349 0.000 0.984 210 R CA 0.371 56.374 56.100 -0.163 0.000 1.015 210 R CB 0.265 30.329 30.300 -0.394 0.000 0.930 210 R HN 0.294 nan 8.270 nan 0.000 0.475 211 H N 0.947 120.045 119.070 0.046 0.000 2.533 211 H HA 0.259 4.815 4.556 0.000 0.000 0.281 211 H C -0.021 175.384 175.328 0.127 0.000 1.238 211 H CA 0.058 56.131 56.048 0.042 0.000 1.024 211 H CB -0.149 29.626 29.762 0.021 0.000 1.604 211 H HN 0.187 nan 8.280 nan 0.000 0.531 212 M N -1.307 118.478 119.600 0.308 0.000 2.569 212 M HA 0.457 4.937 4.480 0.000 0.000 0.279 212 M C -1.290 175.312 176.300 0.503 0.000 1.253 212 M CA -1.074 54.440 55.300 0.357 0.000 0.867 212 M CB 2.084 34.882 32.600 0.330 0.000 1.727 212 M HN -0.268 nan 8.290 nan 0.000 0.467 213 N N 0.012 118.921 118.700 0.349 0.000 2.476 213 N HA 0.840 5.581 4.740 0.000 0.000 0.276 213 N C -0.743 174.679 175.510 -0.146 0.000 1.204 213 N CA -0.174 52.974 53.050 0.163 0.000 0.974 213 N CB 1.804 40.269 38.487 -0.038 0.000 1.204 213 N HN 0.914 nan 8.380 nan 0.000 0.543 214 G N -0.437 107.872 108.800 -0.817 0.000 2.620 214 G HA2 0.673 4.633 3.960 0.000 0.000 0.301 214 G HA3 0.673 4.633 3.960 0.000 0.000 0.301 214 G C -1.907 171.697 174.900 -2.161 0.000 1.347 214 G CA -0.364 43.940 45.100 -1.326 0.000 0.971 214 G HN 0.411 nan 8.290 nan 0.000 0.488 215 Y N -0.579 119.259 120.300 -0.771 0.000 2.562 215 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 215 Y C 1.157 176.953 175.900 -0.174 0.000 1.045 215 Y CA -0.580 57.222 58.100 -0.497 0.000 1.028 215 Y CB 2.197 40.466 38.460 -0.319 0.000 1.297 215 Y HN 0.640 nan 8.280 nan 0.000 0.463 216 G N -0.083 108.812 108.800 0.157 0.000 2.534 216 G HA2 0.072 4.032 3.960 0.000 0.000 0.217 216 G HA3 0.072 4.032 3.960 0.000 0.000 0.217 216 G C 0.932 175.936 174.900 0.173 0.000 1.128 216 G CA 0.964 46.257 45.100 0.321 0.000 0.784 216 G HN 0.719 nan 8.290 nan 0.000 0.542 217 S N -1.009 114.673 115.700 -0.031 0.000 1.694 217 S HA -0.242 4.229 4.470 0.000 0.000 0.236 217 S C 1.023 175.429 174.600 -0.324 0.000 0.821 217 S CA 1.365 59.418 58.200 -0.244 0.000 1.530 217 S CB -1.254 61.751 63.200 -0.325 0.000 1.703 217 S HN 0.699 nan 8.310 nan 0.000 0.517 218 H N 1.350 120.343 119.070 -0.128 0.000 2.730 218 H HA 0.292 4.848 4.556 0.000 0.000 0.376 218 H C 0.467 175.560 175.328 -0.393 0.000 1.299 218 H CA 0.953 56.812 56.048 -0.314 0.000 1.447 218 H CB 0.014 29.470 29.762 -0.510 0.000 1.493 218 H HN 0.342 nan 8.280 nan 0.000 0.619 219 T N 2.432 116.814 114.554 -0.286 0.000 2.767 219 T HA 0.329 4.679 4.350 0.000 0.000 0.288 219 T C -0.133 174.430 174.700 -0.228 0.000 0.963 219 T CA -0.277 61.663 62.100 -0.267 0.000 1.019 219 T CB -0.075 68.721 68.868 -0.120 0.000 0.923 219 T HN 0.192 nan 8.240 nan 0.000 0.468 220 F N 1.667 121.647 119.950 0.050 0.000 2.572 220 F HA 0.625 5.152 4.527 0.000 0.000 0.342 220 F C 0.574 176.515 175.800 0.235 0.000 1.064 220 F CA -1.130 56.960 58.000 0.150 0.000 1.008 220 F CB 1.382 40.493 39.000 0.184 0.000 1.303 220 F HN 0.221 nan 8.300 nan 0.000 0.492 221 K N 1.383 122.028 120.400 0.409 0.000 2.270 221 K HA 0.669 4.989 4.320 0.000 0.000 0.255 221 K C -1.819 174.848 176.600 0.111 0.000 0.936 221 K CA -0.452 55.964 56.287 0.216 0.000 0.809 221 K CB 1.242 33.839 32.500 0.162 0.000 1.131 221 K HN 0.593 nan 8.250 nan 0.000 0.427 222 L N 3.980 125.207 121.223 0.007 0.000 2.346 222 L HA 0.564 4.905 4.340 0.000 0.000 0.276 222 L C -1.045 175.786 176.870 -0.066 0.000 1.006 222 L CA -1.276 53.561 54.840 -0.004 0.000 0.817 222 L CB 2.109 44.169 42.059 0.002 0.000 1.272 222 L HN 0.378 nan 8.230 nan 0.000 0.421 223 V N 1.983 121.876 119.914 -0.036 0.000 2.531 223 V HA 0.354 4.474 4.120 0.000 0.000 0.301 223 V C -0.282 175.811 176.094 -0.002 0.000 1.034 223 V CA -0.957 61.311 62.300 -0.053 0.000 0.865 223 V CB 1.702 33.506 31.823 -0.031 0.000 0.995 223 V HN 0.869 nan 8.190 nan 0.000 0.424 224 N N 4.067 122.764 118.700 -0.005 0.000 2.405 224 N HA 0.402 5.142 4.740 0.000 0.000 0.269 224 N C 1.102 176.617 175.510 0.009 0.000 1.249 224 N CA -0.118 52.938 53.050 0.010 0.000 0.974 224 N CB 1.115 39.598 38.487 -0.007 0.000 1.204 224 N HN 0.595 nan 8.380 nan 0.000 0.565 225 A N -0.637 122.189 122.820 0.009 0.000 2.225 225 A HA -0.110 4.210 4.320 0.000 0.000 0.215 225 A C 0.637 178.224 177.584 0.006 0.000 1.164 225 A CA 0.919 52.961 52.037 0.009 0.000 0.710 225 A CB -1.154 17.851 19.000 0.008 0.000 0.780 225 A HN 0.814 nan 8.150 nan 0.000 0.473 226 N N -1.196 117.505 118.700 0.001 0.000 2.389 226 N HA 0.364 5.105 4.740 0.000 0.000 0.260 226 N C 0.845 176.362 175.510 0.011 0.000 1.191 226 N CA 0.288 53.339 53.050 0.001 0.000 0.885 226 N CB 0.572 39.053 38.487 -0.011 0.000 1.162 226 N HN 0.412 nan 8.380 nan 0.000 0.512 227 G N 0.915 109.732 108.800 0.029 0.000 2.186 227 G HA2 -0.330 3.630 3.960 0.000 0.000 0.266 227 G HA3 -0.330 3.630 3.960 0.000 0.000 0.266 227 G C -0.170 174.773 174.900 0.072 0.000 0.982 227 G CA 0.288 45.433 45.100 0.076 0.000 0.670 227 G HN 0.444 nan 8.290 nan 0.000 0.533 228 E N 0.514 120.703 120.200 -0.018 0.000 2.259 228 E HA 0.539 4.889 4.350 0.000 0.000 0.281 228 E C 0.361 176.830 176.600 -0.218 0.000 1.037 228 E CA 0.382 56.718 56.400 -0.106 0.000 0.854 228 E CB 1.372 31.011 29.700 -0.102 0.000 1.051 228 E HN 0.605 nan 8.360 nan 0.000 0.409 229 A N 2.654 125.199 122.820 -0.459 0.000 2.355 229 A HA 0.665 4.985 4.320 0.000 0.000 0.324 229 A C -0.376 176.778 177.584 -0.716 0.000 1.117 229 A CA -0.712 50.969 52.037 -0.593 0.000 0.785 229 A CB 1.329 19.765 19.000 -0.940 0.000 1.254 229 A HN 0.422 nan 8.150 nan 0.000 0.453 230 V N -1.055 118.636 119.914 -0.372 0.000 3.049 230 V HA 0.730 4.851 4.120 0.000 0.000 0.309 230 V C -1.170 174.858 176.094 -0.110 0.000 1.148 230 V CA -1.084 61.083 62.300 -0.222 0.000 0.990 230 V CB 0.912 32.685 31.823 -0.082 0.000 1.039 230 V HN 0.762 nan 8.190 nan 0.000 0.430 231 Y N 1.770 122.235 120.300 0.276 0.000 2.298 231 Y HA 0.785 5.336 4.550 0.000 0.000 0.329 231 Y C 0.896 176.910 175.900 0.190 0.000 1.293 231 Y CA 0.266 58.534 58.100 0.280 0.000 1.388 231 Y CB 1.326 40.027 38.460 0.402 0.000 1.309 231 Y HN 1.276 nan 8.280 nan 0.000 0.544 232 C N -0.476 118.985 119.300 0.268 0.000 3.306 232 C HA 0.782 5.242 4.460 0.000 0.000 0.335 232 C C -1.755 173.022 174.990 -0.354 0.000 1.382 232 C CA -1.459 57.529 59.018 -0.048 0.000 1.254 232 C CB 1.983 29.576 27.740 -0.244 0.000 1.555 232 C HN 0.758 nan 8.230 nan 0.000 0.463 233 K N 0.692 120.798 120.400 -0.490 0.000 2.513 233 K HA 0.574 4.894 4.320 0.000 0.000 0.251 233 K C -1.870 174.379 176.600 -0.584 0.000 0.939 233 K CA -0.086 55.862 56.287 -0.565 0.000 0.793 233 K CB 2.018 34.117 32.500 -0.669 0.000 1.241 233 K HN 0.680 nan 8.250 nan 0.000 0.431 234 F N 2.613 122.403 119.950 -0.267 0.000 2.408 234 F HA 0.349 4.876 4.527 0.000 0.000 0.344 234 F C 0.807 176.293 175.800 -0.524 0.000 1.112 234 F CA -0.203 57.627 58.000 -0.284 0.000 1.096 234 F CB 0.932 39.892 39.000 -0.066 0.000 1.129 234 F HN 0.260 nan 8.300 nan 0.000 0.486 235 H N 3.245 122.333 119.070 0.030 0.000 2.759 235 H HA 0.311 4.868 4.556 0.000 0.000 0.354 235 H C -1.602 173.714 175.328 -0.021 0.000 1.074 235 H CA -0.844 55.188 56.048 -0.026 0.000 1.226 235 H CB 1.884 31.754 29.762 0.180 0.000 1.648 235 H HN 0.585 nan 8.280 nan 0.000 0.529 236 Y N 0.505 120.785 120.300 -0.033 0.000 2.349 236 Y HA 0.353 4.903 4.550 0.000 0.000 0.324 236 Y C -0.372 175.734 175.900 0.342 0.000 1.005 236 Y CA -1.370 56.804 58.100 0.124 0.000 1.240 236 Y CB 0.711 39.169 38.460 -0.002 0.000 1.117 236 Y HN 0.195 nan 8.280 nan 0.000 0.463 237 K N 1.521 122.232 120.400 0.518 0.000 2.218 237 K HA 0.250 4.571 4.320 0.000 0.000 0.276 237 K C 0.128 176.932 176.600 0.341 0.000 1.022 237 K CA -0.520 56.013 56.287 0.410 0.000 0.946 237 K CB 1.790 34.486 32.500 0.326 0.000 1.000 237 K HN 0.789 nan 8.250 nan 0.000 0.468 238 T N 1.321 115.933 114.554 0.096 0.000 2.799 238 T HA 0.021 4.371 4.350 0.000 0.000 0.296 238 T C 0.269 174.807 174.700 -0.271 0.000 0.947 238 T CA -0.355 61.437 62.100 -0.512 0.000 1.141 238 T CB 0.036 68.711 68.868 -0.322 0.000 0.891 238 T HN 0.295 nan 8.240 nan 0.000 0.533 239 D N 3.977 124.170 120.400 -0.346 0.000 2.363 239 D HA 0.047 4.687 4.640 0.000 0.000 0.226 239 D C 1.355 177.576 176.300 -0.131 0.000 1.020 239 D CA 0.581 54.500 54.000 -0.135 0.000 0.892 239 D CB 0.376 41.129 40.800 -0.079 0.000 0.900 239 D HN 0.626 nan 8.370 nan 0.000 0.531 240 Q N -0.350 119.326 119.800 -0.207 0.000 2.282 240 Q HA 0.382 4.722 4.340 0.000 0.000 0.206 240 Q C 0.703 176.770 176.000 0.112 0.000 0.878 240 Q CA 0.140 55.897 55.803 -0.077 0.000 0.944 240 Q CB 1.245 29.828 28.738 -0.259 0.000 1.100 240 Q HN 0.161 nan 8.270 nan 0.000 0.509 241 G N 0.689 109.523 108.800 0.058 0.000 2.712 241 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 241 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 241 G C -0.833 174.162 174.900 0.159 0.000 1.321 241 G CA -0.736 44.422 45.100 0.097 0.000 0.813 241 G HN 0.141 nan 8.290 nan 0.000 0.599 242 I N 0.173 120.809 120.570 0.109 0.000 2.352 242 I HA 0.594 4.764 4.170 0.000 0.000 0.290 242 I C 0.571 176.725 176.117 0.063 0.000 1.036 242 I CA -0.046 61.328 61.300 0.125 0.000 1.336 242 I CB 1.285 39.354 38.000 0.115 0.000 1.407 242 I HN 0.491 nan 8.210 nan 0.000 0.497 243 K N 5.442 125.885 120.400 0.072 0.000 2.427 243 K HA 0.555 4.875 4.320 0.000 0.000 0.252 243 K C -1.231 175.387 176.600 0.030 0.000 0.931 243 K CA -0.951 55.316 56.287 -0.033 0.000 0.793 243 K CB 2.041 34.374 32.500 -0.279 0.000 1.211 243 K HN 0.556 nan 8.250 nan 0.000 0.426 244 N N 3.005 121.709 118.700 0.007 0.000 2.249 244 N HA 0.385 5.125 4.740 0.000 0.000 0.296 244 N C -0.773 174.736 175.510 -0.001 0.000 1.051 244 N CA -0.705 52.358 53.050 0.022 0.000 0.815 244 N CB 1.751 40.252 38.487 0.023 0.000 1.487 244 N HN 0.293 nan 8.380 nan 0.000 0.475 245 L N 0.793 122.016 121.223 -0.001 0.000 2.417 245 L HA 0.314 4.654 4.340 0.000 0.000 0.268 245 L C 1.441 178.296 176.870 -0.026 0.000 1.158 245 L CA -0.480 54.343 54.840 -0.030 0.000 0.819 245 L CB 0.466 42.487 42.059 -0.063 0.000 1.112 245 L HN 0.590 nan 8.230 nan 0.000 0.458 246 S N 1.185 116.865 115.700 -0.032 0.000 2.614 246 S HA 0.223 4.693 4.470 0.000 0.000 0.265 246 S C 1.213 175.800 174.600 -0.022 0.000 1.303 246 S CA -0.792 57.395 58.200 -0.021 0.000 1.000 246 S CB 1.366 64.553 63.200 -0.021 0.000 0.935 246 S HN 0.348 nan 8.310 nan 0.000 0.551 247 V N 1.920 121.830 119.914 -0.007 0.000 2.282 247 V HA -0.200 3.920 4.120 0.000 0.000 0.249 247 V C 2.662 178.744 176.094 -0.020 0.000 1.057 247 V CA 2.560 64.858 62.300 -0.004 0.000 1.032 247 V CB -1.499 30.332 31.823 0.013 0.000 0.645 247 V HN 0.893 nan 8.190 nan 0.000 0.447 248 E N 0.269 120.457 120.200 -0.021 0.000 2.038 248 E HA -0.195 4.155 4.350 0.000 0.000 0.195 248 E C 2.055 178.627 176.600 -0.046 0.000 1.000 248 E CA 1.596 57.978 56.400 -0.029 0.000 0.803 248 E CB -0.457 29.229 29.700 -0.023 0.000 0.750 248 E HN 0.609 nan 8.360 nan 0.000 0.448 249 D N 0.200 120.567 120.400 -0.055 0.000 2.092 249 D HA -0.185 4.455 4.640 0.000 0.000 0.193 249 D C 1.928 178.158 176.300 -0.118 0.000 0.994 249 D CA 1.623 55.572 54.000 -0.085 0.000 0.828 249 D CB -0.315 40.432 40.800 -0.088 0.000 0.963 249 D HN 0.210 nan 8.370 nan 0.000 0.450 250 A N 1.417 124.174 122.820 -0.105 0.000 1.908 250 A HA -0.126 4.194 4.320 0.000 0.000 0.218 250 A C 2.372 179.900 177.584 -0.094 0.000 1.181 250 A CA 2.504 54.472 52.037 -0.115 0.000 0.627 250 A CB -0.737 18.220 19.000 -0.072 0.000 0.818 250 A HN 0.264 nan 8.150 nan 0.000 0.445 251 A N -0.017 122.764 122.820 -0.066 0.000 1.865 251 A HA -0.204 4.116 4.320 0.000 0.000 0.217 251 A C 2.274 179.824 177.584 -0.056 0.000 1.191 251 A CA 2.006 54.013 52.037 -0.051 0.000 0.623 251 A CB -0.602 18.376 19.000 -0.037 0.000 0.826 251 A HN 0.632 nan 8.150 nan 0.000 0.444 252 R N -0.210 120.252 120.500 -0.062 0.000 2.082 252 R HA -0.112 4.228 4.340 0.000 0.000 0.234 252 R C 2.012 178.268 176.300 -0.074 0.000 1.136 252 R CA 1.961 58.025 56.100 -0.060 0.000 0.935 252 R CB -0.602 29.662 30.300 -0.060 0.000 0.842 252 R HN 0.464 nan 8.270 nan 0.000 0.430 253 L N 1.170 122.321 121.223 -0.120 0.000 2.187 253 L HA -0.159 4.181 4.340 0.000 0.000 0.213 253 L C 2.759 179.572 176.870 -0.096 0.000 1.100 253 L CA 1.406 56.153 54.840 -0.156 0.000 0.765 253 L CB -0.474 41.375 42.059 -0.349 0.000 0.904 253 L HN 0.406 nan 8.230 nan 0.000 0.437 254 S N 0.264 115.916 115.700 -0.080 0.000 2.420 254 S HA -0.266 4.205 4.470 0.000 0.000 0.237 254 S C 1.784 176.370 174.600 -0.024 0.000 1.023 254 S CA 2.033 60.206 58.200 -0.044 0.000 0.991 254 S CB 0.030 63.206 63.200 -0.040 0.000 0.792 254 S HN 0.735 nan 8.310 nan 0.000 0.488 255 Q N -0.963 118.821 119.800 -0.027 0.000 2.422 255 Q HA 0.369 4.709 4.340 0.000 0.000 0.255 255 Q C 1.870 177.864 176.000 -0.010 0.000 0.864 255 Q CA 0.068 55.862 55.803 -0.014 0.000 0.968 255 Q CB -0.514 28.214 28.738 -0.015 0.000 1.130 255 Q HN 0.362 nan 8.270 nan 0.000 0.556 256 E N 0.858 121.047 120.200 -0.017 0.000 2.085 256 E HA -0.143 4.207 4.350 0.000 0.000 0.194 256 E C -0.189 176.418 176.600 0.012 0.000 0.994 256 E CA 1.503 57.898 56.400 -0.008 0.000 0.801 256 E CB 0.185 29.874 29.700 -0.020 0.000 0.743 256 E HN 0.302 nan 8.360 nan 0.000 0.453 257 D N -1.762 118.652 120.400 0.022 0.000 2.527 257 D HA 0.136 4.776 4.640 0.000 0.000 0.242 257 D C -2.320 174.028 176.300 0.080 0.000 1.285 257 D CA -1.643 52.395 54.000 0.064 0.000 0.886 257 D CB 1.026 41.902 40.800 0.125 0.000 1.402 257 D HN -0.221 nan 8.370 nan 0.000 0.528 258 P HA -0.024 nan 4.420 nan 0.000 0.223 258 P C -0.067 177.278 177.300 0.074 0.000 1.144 258 P CA 0.860 63.989 63.100 0.048 0.000 0.783 258 P CB 0.312 32.027 31.700 0.025 0.000 0.771 259 D N -2.600 117.847 120.400 0.078 0.000 2.738 259 D HA 0.059 4.699 4.640 0.000 0.000 0.246 259 D C 1.031 177.395 176.300 0.107 0.000 1.270 259 D CA -0.465 53.578 54.000 0.072 0.000 0.833 259 D CB -0.760 40.048 40.800 0.013 0.000 1.040 259 D HN 0.189 nan 8.370 nan 0.000 0.487 260 Y N 1.487 121.794 120.300 0.011 0.000 2.097 260 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 260 Y C 2.335 178.243 175.900 0.012 0.000 1.152 260 Y CA 2.176 60.280 58.100 0.005 0.000 1.136 260 Y CB -0.024 38.428 38.460 -0.013 0.000 0.975 260 Y HN 0.138 nan 8.280 nan 0.000 0.498 261 G N 0.179 108.998 108.800 0.032 0.000 2.422 261 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 261 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 261 G C 1.609 176.584 174.900 0.125 0.000 1.146 261 G CA 1.340 46.395 45.100 -0.075 0.000 0.769 261 G HN 0.505 nan 8.290 nan 0.000 0.547 262 I N 0.093 120.752 120.570 0.148 0.000 2.163 262 I HA -0.111 4.060 4.170 0.000 0.000 0.240 262 I C 2.800 178.974 176.117 0.095 0.000 1.081 262 I CA 1.362 62.746 61.300 0.139 0.000 1.353 262 I CB -0.253 37.796 38.000 0.082 0.000 1.054 262 I HN 0.113 nan 8.210 nan 0.000 0.407 263 R N 1.140 121.650 120.500 0.017 0.000 2.083 263 R HA -0.275 4.065 4.340 0.000 0.000 0.237 263 R C 2.002 178.308 176.300 0.009 0.000 1.137 263 R CA 2.525 58.627 56.100 0.005 0.000 0.951 263 R CB -0.499 29.784 30.300 -0.028 0.000 0.851 263 R HN 0.399 nan 8.270 nan 0.000 0.434 264 D N -0.039 120.274 120.400 -0.144 0.000 2.104 264 D HA -0.225 4.415 4.640 0.000 0.000 0.194 264 D C 1.985 178.263 176.300 -0.038 0.000 0.994 264 D CA 1.470 55.360 54.000 -0.183 0.000 0.830 264 D CB -0.078 40.456 40.800 -0.444 0.000 0.959 264 D HN 0.284 nan 8.370 nan 0.000 0.452 265 L N -0.779 120.454 121.223 0.017 0.000 2.056 265 L HA 0.021 4.361 4.340 0.000 0.000 0.207 265 L C 2.014 178.964 176.870 0.134 0.000 1.078 265 L CA 1.466 56.344 54.840 0.063 0.000 0.749 265 L CB -0.881 41.222 42.059 0.072 0.000 0.901 265 L HN 0.163 nan 8.230 nan 0.000 0.433 266 F N 0.636 120.612 119.950 0.043 0.000 2.046 266 F HA -0.280 4.247 4.527 0.000 0.000 0.297 266 F C 2.384 178.228 175.800 0.075 0.000 1.123 266 F CA 2.112 60.157 58.000 0.074 0.000 1.199 266 F CB -0.420 38.624 39.000 0.074 0.000 0.972 266 F HN 0.231 nan 8.300 nan 0.000 0.474 267 N N 0.805 119.696 118.700 0.319 0.000 2.069 267 N HA -0.215 4.525 4.740 0.000 0.000 0.191 267 N C 2.016 177.573 175.510 0.079 0.000 1.031 267 N CA 1.533 54.701 53.050 0.197 0.000 0.852 267 N CB -1.037 37.539 38.487 0.149 0.000 1.018 267 N HN 0.424 nan 8.380 nan 0.000 0.423 268 A N 1.709 124.561 122.820 0.054 0.000 1.869 268 A HA -0.171 4.149 4.320 0.000 0.000 0.218 268 A C 2.412 180.013 177.584 0.029 0.000 1.203 268 A CA 1.423 53.474 52.037 0.023 0.000 0.638 268 A CB -0.999 18.011 19.000 0.016 0.000 0.831 268 A HN 0.258 nan 8.150 nan 0.000 0.450 269 I N -0.442 120.168 120.570 0.067 0.000 2.208 269 I HA -0.306 3.864 4.170 0.000 0.000 0.245 269 I C 2.892 179.070 176.117 0.101 0.000 1.097 269 I CA 1.073 62.470 61.300 0.161 0.000 1.363 269 I CB -0.232 37.804 38.000 0.061 0.000 1.051 269 I HN 0.397 nan 8.210 nan 0.000 0.413 270 A N -0.102 122.698 122.820 -0.033 0.000 2.019 270 A HA -0.180 4.140 4.320 0.000 0.000 0.219 270 A C 1.913 179.506 177.584 0.015 0.000 1.164 270 A CA 2.022 54.044 52.037 -0.025 0.000 0.644 270 A CB -0.857 18.149 19.000 0.009 0.000 0.805 270 A HN 0.517 nan 8.150 nan 0.000 0.449 271 T N -4.640 109.908 114.554 -0.010 0.000 3.269 271 T HA 0.457 4.807 4.350 0.000 0.000 0.269 271 T C 1.035 175.640 174.700 -0.159 0.000 0.993 271 T CA 0.699 62.772 62.100 -0.046 0.000 0.909 271 T CB -0.224 68.632 68.868 -0.020 0.000 1.115 271 T HN 1.566 nan 8.240 nan 0.000 0.543 272 G N 1.671 110.298 108.800 -0.288 0.000 2.233 272 G HA2 -0.318 3.642 3.960 0.000 0.000 0.270 272 G HA3 -0.318 3.642 3.960 0.000 0.000 0.270 272 G C 0.352 174.787 174.900 -0.775 0.000 1.011 272 G CA 0.434 45.069 45.100 -0.775 0.000 0.762 272 G HN 0.608 nan 8.290 nan 0.000 0.511 273 K N 0.309 120.451 120.400 -0.429 0.000 2.969 273 K HA 0.397 4.717 4.320 0.000 0.000 0.222 273 K C 0.243 176.787 176.600 -0.093 0.000 1.172 273 K CA -0.782 55.371 56.287 -0.222 0.000 1.192 273 K CB -0.267 32.174 32.500 -0.099 0.000 1.111 273 K HN 0.354 nan 8.250 nan 0.000 0.457 274 Y N 0.782 121.096 120.300 0.024 0.000 2.887 274 Y HA -0.048 4.502 4.550 0.000 0.000 0.350 274 Y C -1.841 174.080 175.900 0.034 0.000 1.294 274 Y CA -2.280 55.847 58.100 0.045 0.000 1.622 274 Y CB -0.953 37.548 38.460 0.069 0.000 1.201 274 Y HN 0.235 nan 8.280 nan 0.000 0.546 275 P HA 0.170 nan 4.420 nan 0.000 0.271 275 P C -0.272 177.113 177.300 0.142 0.000 1.218 275 P CA -0.208 62.928 63.100 0.060 0.000 0.780 275 P CB 1.148 32.933 31.700 0.142 0.000 0.901 276 S N 1.426 117.058 115.700 -0.114 0.000 2.570 276 S HA 0.719 5.189 4.470 0.000 0.000 0.286 276 S C -1.849 172.720 174.600 -0.051 0.000 1.099 276 S CA -0.570 57.678 58.200 0.079 0.000 0.913 276 S CB 0.735 63.965 63.200 0.051 0.000 1.085 276 S HN 0.350 nan 8.310 nan 0.000 0.480 277 W N 1.582 122.990 121.300 0.180 0.000 3.138 277 W HA 0.334 4.994 4.660 0.000 0.000 0.331 277 W C -0.892 175.768 176.519 0.235 0.000 1.166 277 W CA -0.628 56.867 57.345 0.250 0.000 1.212 277 W CB 2.018 31.687 29.460 0.348 0.000 1.399 277 W HN 0.461 nan 8.180 nan 0.000 0.514 278 T N 2.681 117.498 114.554 0.440 0.000 2.829 278 T HA 0.343 4.694 4.350 0.000 0.000 0.282 278 T C -0.801 174.071 174.700 0.287 0.000 0.990 278 T CA -0.230 62.027 62.100 0.261 0.000 1.028 278 T CB 1.085 70.030 68.868 0.128 0.000 0.951 278 T HN 0.137 nan 8.240 nan 0.000 0.460 279 F N 3.457 123.433 119.950 0.044 0.000 2.411 279 F HA 0.522 5.049 4.527 0.000 0.000 0.355 279 F C -0.706 175.058 175.800 -0.060 0.000 1.117 279 F CA -0.319 57.787 58.000 0.177 0.000 1.139 279 F CB 0.452 39.683 39.000 0.386 0.000 1.120 279 F HN 0.541 nan 8.300 nan 0.000 0.493 280 Y N 4.735 125.086 120.300 0.085 0.000 2.633 280 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 280 Y C -0.655 175.310 175.900 0.108 0.000 1.045 280 Y CA -1.355 56.827 58.100 0.136 0.000 1.098 280 Y CB 1.852 40.390 38.460 0.131 0.000 1.296 280 Y HN 0.384 nan 8.280 nan 0.000 0.494 281 I N -1.279 119.478 120.570 0.311 0.000 2.680 281 I HA 0.459 4.629 4.170 0.000 0.000 0.291 281 I C -1.456 174.735 176.117 0.124 0.000 1.244 281 I CA -1.009 60.382 61.300 0.151 0.000 1.042 281 I CB 2.131 40.145 38.000 0.023 0.000 1.277 281 I HN 0.445 nan 8.210 nan 0.000 0.423 282 Q N 3.698 123.575 119.800 0.127 0.000 2.303 282 Q HA 0.653 4.993 4.340 0.000 0.000 0.257 282 Q C -1.048 175.058 176.000 0.177 0.000 0.941 282 Q CA -0.801 55.117 55.803 0.192 0.000 0.931 282 Q CB 2.444 31.370 28.738 0.314 0.000 1.215 282 Q HN 0.657 nan 8.270 nan 0.000 0.437 283 V N 4.267 124.258 119.914 0.127 0.000 2.532 283 V HA 0.523 4.643 4.120 0.000 0.000 0.295 283 V C -0.178 176.009 176.094 0.155 0.000 1.041 283 V CA -0.561 61.762 62.300 0.039 0.000 0.926 283 V CB 1.724 33.380 31.823 -0.277 0.000 0.992 283 V HN 0.789 nan 8.190 nan 0.000 0.457 284 M N 4.470 124.143 119.600 0.123 0.000 2.238 284 M HA 0.384 4.864 4.480 0.000 0.000 0.278 284 M C -0.161 176.226 176.300 0.145 0.000 1.040 284 M CA -0.343 54.958 55.300 0.001 0.000 0.969 284 M CB 2.060 34.291 32.600 -0.614 0.000 1.694 284 M HN 0.894 nan 8.290 nan 0.000 0.472 285 T N 0.996 115.633 114.554 0.139 0.000 2.828 285 T HA 0.271 4.622 4.350 0.000 0.000 0.290 285 T C 0.865 175.776 174.700 0.351 0.000 1.019 285 T CA -0.276 61.925 62.100 0.168 0.000 1.031 285 T CB 0.452 69.381 68.868 0.100 0.000 1.001 285 T HN 0.516 nan 8.240 nan 0.000 0.531 286 F N 1.243 121.238 119.950 0.076 0.000 2.202 286 F HA -0.054 4.473 4.527 0.000 0.000 0.301 286 F C 2.433 178.293 175.800 0.100 0.000 1.082 286 F CA 0.547 58.630 58.000 0.138 0.000 1.313 286 F CB -1.380 37.672 39.000 0.086 0.000 1.024 286 F HN 0.623 nan 8.300 nan 0.000 0.495 287 N N 0.655 119.508 118.700 0.255 0.000 2.028 287 N HA -0.209 4.531 4.740 0.000 0.000 0.194 287 N C 1.852 177.426 175.510 0.106 0.000 1.050 287 N CA 1.704 54.841 53.050 0.146 0.000 0.848 287 N CB -0.702 37.845 38.487 0.100 0.000 1.038 287 N HN 0.457 nan 8.380 nan 0.000 0.423 288 Q N 1.052 120.911 119.800 0.098 0.000 2.181 288 Q HA -0.032 4.309 4.340 0.000 0.000 0.205 288 Q C 2.088 178.102 176.000 0.023 0.000 0.980 288 Q CA 1.385 57.235 55.803 0.079 0.000 0.862 288 Q CB -0.398 28.414 28.738 0.124 0.000 0.905 288 Q HN 0.322 nan 8.270 nan 0.000 0.429 289 A N 1.378 124.196 122.820 -0.003 0.000 1.997 289 A HA -0.281 4.039 4.320 0.000 0.000 0.221 289 A C 1.801 179.352 177.584 -0.054 0.000 1.172 289 A CA 1.962 53.930 52.037 -0.116 0.000 0.645 289 A CB -0.351 18.663 19.000 0.023 0.000 0.813 289 A HN 0.453 nan 8.150 nan 0.000 0.454 290 E N -1.114 119.099 120.200 0.021 0.000 2.045 290 E HA -0.066 4.284 4.350 0.000 0.000 0.190 290 E C 2.351 178.971 176.600 0.033 0.000 0.968 290 E CA 1.417 57.832 56.400 0.025 0.000 0.813 290 E CB -0.346 29.372 29.700 0.030 0.000 0.780 290 E HN 0.758 nan 8.360 nan 0.000 0.455 291 T N -0.244 114.334 114.554 0.040 0.000 2.760 291 T HA -0.246 4.104 4.350 0.000 0.000 0.269 291 T C 0.796 175.513 174.700 0.029 0.000 1.047 291 T CA 0.323 62.438 62.100 0.025 0.000 1.139 291 T CB -0.679 68.209 68.868 0.032 0.000 0.855 291 T HN 0.044 nan 8.240 nan 0.000 0.471 292 F N 5.386 125.268 119.950 -0.114 0.000 2.512 292 F HA 0.152 4.679 4.527 0.000 0.000 0.406 292 F C -1.171 174.521 175.800 -0.180 0.000 0.990 292 F CA -2.584 55.325 58.000 -0.151 0.000 1.137 292 F CB 0.596 39.461 39.000 -0.225 0.000 0.960 292 F HN 0.052 nan 8.300 nan 0.000 0.533 293 P HA -0.150 nan 4.420 nan 0.000 0.229 293 P C -0.292 176.402 177.300 -1.010 0.000 1.150 293 P CA 1.409 63.993 63.100 -0.860 0.000 0.765 293 P CB -0.098 30.996 31.700 -1.010 0.000 0.783 294 F N -1.140 118.417 119.950 -0.656 0.000 2.814 294 F HA 0.399 4.927 4.527 0.000 0.000 0.353 294 F C 0.743 176.604 175.800 0.101 0.000 1.177 294 F CA -1.699 56.157 58.000 -0.241 0.000 1.036 294 F CB -0.335 38.539 39.000 -0.209 0.000 1.455 294 F HN -0.401 nan 8.300 nan 0.000 0.520 295 N N 3.001 121.925 118.700 0.374 0.000 2.415 295 N HA 0.276 5.016 4.740 0.000 0.000 0.246 295 N C -1.949 173.636 175.510 0.125 0.000 1.078 295 N CA -2.364 50.801 53.050 0.193 0.000 0.942 295 N CB 0.837 39.416 38.487 0.153 0.000 1.140 295 N HN 0.058 nan 8.380 nan 0.000 0.501 296 P HA -0.136 nan 4.420 nan 0.000 0.222 296 P C -0.137 176.814 177.300 -0.583 0.000 1.142 296 P CA 1.226 63.977 63.100 -0.580 0.000 0.788 296 P CB -0.095 30.935 31.700 -1.117 0.000 0.767 297 F N -1.053 118.894 119.950 -0.006 0.000 2.647 297 F HA 0.261 4.788 4.527 0.000 0.000 0.300 297 F C 0.769 176.555 175.800 -0.023 0.000 1.106 297 F CA -1.250 56.707 58.000 -0.071 0.000 1.313 297 F CB -0.391 38.538 39.000 -0.118 0.000 1.007 297 F HN -0.185 nan 8.300 nan 0.000 0.536 298 D N 1.668 122.129 120.400 0.102 0.000 2.365 298 D HA 0.042 4.682 4.640 0.000 0.000 0.237 298 D C 1.222 177.538 176.300 0.027 0.000 1.190 298 D CA -0.006 54.043 54.000 0.082 0.000 0.867 298 D CB 1.120 41.970 40.800 0.083 0.000 1.050 298 D HN 0.151 nan 8.370 nan 0.000 0.491 299 L N 4.233 125.469 121.223 0.022 0.000 2.353 299 L HA -0.105 4.235 4.340 0.000 0.000 0.220 299 L C 2.064 178.903 176.870 -0.053 0.000 1.133 299 L CA 1.659 56.477 54.840 -0.037 0.000 0.798 299 L CB -0.599 41.456 42.059 -0.006 0.000 0.922 299 L HN 0.574 nan 8.230 nan 0.000 0.445 300 T N -3.812 110.735 114.554 -0.011 0.000 3.235 300 T HA 0.155 4.506 4.350 0.000 0.000 0.251 300 T C 0.616 175.336 174.700 0.033 0.000 1.060 300 T CA -0.380 61.715 62.100 -0.008 0.000 0.949 300 T CB -0.116 68.766 68.868 0.024 0.000 1.020 300 T HN -0.005 nan 8.240 nan 0.000 0.564 301 K N 1.219 121.613 120.400 -0.010 0.000 2.395 301 K HA 0.726 5.047 4.320 0.000 0.000 0.245 301 K C -0.712 175.917 176.600 0.047 0.000 1.017 301 K CA -0.845 55.459 56.287 0.028 0.000 0.852 301 K CB 2.421 34.942 32.500 0.035 0.000 1.311 301 K HN 0.176 nan 8.250 nan 0.000 0.452 302 V N -2.182 117.836 119.914 0.175 0.000 2.925 302 V HA 0.608 4.728 4.120 0.000 0.000 0.311 302 V C -1.660 174.678 176.094 0.407 0.000 1.104 302 V CA -0.944 61.446 62.300 0.150 0.000 0.954 302 V CB 1.901 33.787 31.823 0.105 0.000 1.022 302 V HN 0.604 nan 8.190 nan 0.000 0.427 303 W N 3.505 124.788 121.300 -0.029 0.000 2.357 303 W HA 0.587 5.248 4.660 0.000 0.000 0.317 303 W C -2.376 174.162 176.519 0.032 0.000 1.101 303 W CA -2.500 54.813 57.345 -0.054 0.000 1.380 303 W CB 0.099 29.371 29.460 -0.314 0.000 1.266 303 W HN 0.434 nan 8.180 nan 0.000 0.419 304 P HA -0.094 nan 4.420 nan 0.000 0.264 304 P C 0.579 178.032 177.300 0.255 0.000 1.183 304 P CA 0.659 63.954 63.100 0.325 0.000 0.763 304 P CB 0.690 32.587 31.700 0.328 0.000 0.807 305 H N 2.289 121.466 119.070 0.178 0.000 2.457 305 H HA -0.115 4.442 4.556 0.000 0.000 0.294 305 H C 1.831 177.209 175.328 0.083 0.000 1.064 305 H CA 1.333 57.449 56.048 0.113 0.000 1.330 305 H CB -0.052 29.733 29.762 0.038 0.000 1.395 305 H HN 0.425 nan 8.280 nan 0.000 0.541 306 K N 0.435 120.948 120.400 0.188 0.000 2.057 306 K HA -0.106 4.214 4.320 0.000 0.000 0.206 306 K C 0.901 177.496 176.600 -0.008 0.000 1.050 306 K CA 1.466 57.803 56.287 0.084 0.000 0.935 306 K CB -0.040 32.503 32.500 0.072 0.000 0.715 306 K HN 0.405 nan 8.250 nan 0.000 0.439 307 D N -0.074 120.294 120.400 -0.053 0.000 2.213 307 D HA -0.031 4.609 4.640 0.000 0.000 0.205 307 D C 0.044 175.924 176.300 -0.701 0.000 0.961 307 D CA 0.868 54.633 54.000 -0.393 0.000 0.853 307 D CB 0.171 40.691 40.800 -0.468 0.000 0.967 307 D HN 0.254 nan 8.370 nan 0.000 0.496 308 Y N 1.069 121.380 120.300 0.019 0.000 2.705 308 Y HA 0.288 4.838 4.550 0.000 0.000 0.355 308 Y C -2.284 173.634 175.900 0.031 0.000 1.039 308 Y CA -2.397 55.711 58.100 0.014 0.000 1.233 308 Y CB 1.413 39.876 38.460 0.004 0.000 1.103 308 Y HN -0.158 nan 8.280 nan 0.000 0.624 309 P HA 0.070 nan 4.420 nan 0.000 0.272 309 P C -0.248 177.120 177.300 0.112 0.000 1.223 309 P CA -0.126 63.043 63.100 0.115 0.000 0.784 309 P CB 1.510 33.264 31.700 0.089 0.000 0.923 310 L N 2.115 123.389 121.223 0.086 0.000 2.417 310 L HA 0.310 4.650 4.340 0.000 0.000 0.268 310 L C 0.698 177.686 176.870 0.196 0.000 1.158 310 L CA -0.149 54.746 54.840 0.091 0.000 0.819 310 L CB -0.263 41.736 42.059 -0.100 0.000 1.112 310 L HN 0.235 nan 8.230 nan 0.000 0.458 311 I N 3.763 124.497 120.570 0.274 0.000 2.418 311 I HA 0.321 4.491 4.170 0.000 0.000 0.287 311 I C -2.184 174.095 176.117 0.270 0.000 1.008 311 I CA -2.079 59.373 61.300 0.254 0.000 1.104 311 I CB 1.853 39.967 38.000 0.190 0.000 1.264 311 I HN 0.371 nan 8.210 nan 0.000 0.438 312 P HA 0.043 nan 4.420 nan 0.000 0.267 312 P C 0.198 177.398 177.300 -0.167 0.000 1.205 312 P CA 0.118 63.055 63.100 -0.272 0.000 0.765 312 P CB 1.849 33.157 31.700 -0.654 0.000 0.828 313 V N 2.186 122.106 119.914 0.010 0.000 2.996 313 V HA 0.423 4.543 4.120 0.000 0.000 0.235 313 V C 1.148 177.403 176.094 0.269 0.000 1.205 313 V CA 1.412 63.853 62.300 0.235 0.000 1.225 313 V CB 0.079 32.164 31.823 0.437 0.000 0.995 313 V HN 0.832 nan 8.190 nan 0.000 0.484 314 G N -0.283 108.673 108.800 0.260 0.000 2.578 314 G HA2 0.562 4.522 3.960 0.000 0.000 0.302 314 G HA3 0.562 4.522 3.960 0.000 0.000 0.302 314 G C -1.984 172.957 174.900 0.069 0.000 1.243 314 G CA -0.418 44.714 45.100 0.053 0.000 0.843 314 G HN 0.062 nan 8.290 nan 0.000 0.486 315 K N -0.970 119.356 120.400 -0.123 0.000 2.375 315 K HA 0.798 5.118 4.320 0.000 0.000 0.249 315 K C -1.635 174.994 176.600 0.049 0.000 0.942 315 K CA -0.635 55.671 56.287 0.031 0.000 0.806 315 K CB 1.880 34.387 32.500 0.011 0.000 1.227 315 K HN 0.309 nan 8.250 nan 0.000 0.430 316 L N 3.423 124.763 121.223 0.195 0.000 2.319 316 L HA 0.538 4.878 4.340 0.000 0.000 0.281 316 L C -1.446 175.489 176.870 0.109 0.000 1.005 316 L CA -0.553 54.389 54.840 0.171 0.000 0.828 316 L CB 1.729 43.965 42.059 0.295 0.000 1.227 316 L HN 0.386 nan 8.230 nan 0.000 0.415 317 V N 5.478 125.273 119.914 -0.199 0.000 2.588 317 V HA 0.480 4.600 4.120 0.000 0.000 0.304 317 V C -0.283 175.738 176.094 -0.121 0.000 1.042 317 V CA -0.690 61.492 62.300 -0.197 0.000 0.877 317 V CB 2.050 33.540 31.823 -0.555 0.000 0.996 317 V HN 0.438 nan 8.190 nan 0.000 0.425 318 L N 4.904 126.180 121.223 0.088 0.000 2.301 318 L HA 0.503 4.843 4.340 0.000 0.000 0.278 318 L C 0.581 177.456 176.870 0.009 0.000 1.022 318 L CA -0.116 54.777 54.840 0.089 0.000 0.854 318 L CB 0.871 43.058 42.059 0.214 0.000 1.226 318 L HN 0.947 nan 8.230 nan 0.000 0.429 319 N N 2.741 121.351 118.700 -0.150 0.000 2.291 319 N HA 0.222 4.962 4.740 0.000 0.000 0.244 319 N C 0.037 175.357 175.510 -0.317 0.000 1.216 319 N CA -0.699 51.994 53.050 -0.595 0.000 0.879 319 N CB 0.887 38.869 38.487 -0.842 0.000 1.167 319 N HN 0.475 nan 8.380 nan 0.000 0.515 320 R N 0.507 120.973 120.500 -0.056 0.000 2.522 320 R HA 0.238 4.578 4.340 0.000 0.000 0.273 320 R C -1.752 174.612 176.300 0.107 0.000 1.133 320 R CA -0.462 55.658 56.100 0.035 0.000 0.969 320 R CB 1.290 31.643 30.300 0.090 0.000 1.235 320 R HN 0.171 nan 8.270 nan 0.000 0.433 321 N N 3.472 122.187 118.700 0.024 0.000 2.493 321 N HA 0.399 5.139 4.740 0.000 0.000 0.275 321 N C -2.374 173.273 175.510 0.228 0.000 1.186 321 N CA -1.397 51.656 53.050 0.006 0.000 0.978 321 N CB 0.963 39.210 38.487 -0.401 0.000 1.184 321 N HN 0.353 nan 8.380 nan 0.000 0.487 322 P HA 0.064 nan 4.420 nan 0.000 0.278 322 P C 0.225 177.726 177.300 0.335 0.000 1.238 322 P CA -0.264 63.086 63.100 0.416 0.000 0.794 322 P CB 1.231 33.158 31.700 0.378 0.000 0.955 323 V N 0.737 120.805 119.914 0.257 0.000 2.649 323 V HA 0.012 4.133 4.120 0.000 0.000 0.248 323 V C 1.165 177.395 176.094 0.226 0.000 1.054 323 V CA 1.308 63.742 62.300 0.224 0.000 1.073 323 V CB -0.803 31.113 31.823 0.154 0.000 0.699 323 V HN 0.696 nan 8.190 nan 0.000 0.463 324 N N -1.180 117.653 118.700 0.221 0.000 2.519 324 N HA 0.139 4.879 4.740 0.000 0.000 0.286 324 N C 0.195 175.864 175.510 0.265 0.000 1.079 324 N CA -0.400 52.785 53.050 0.225 0.000 0.878 324 N CB 1.777 40.372 38.487 0.180 0.000 1.375 324 N HN 0.166 nan 8.380 nan 0.000 0.514 325 Y N 4.259 124.670 120.300 0.184 0.000 2.040 325 Y HA -0.303 4.247 4.550 0.000 0.000 0.275 325 Y C 1.800 177.807 175.900 0.178 0.000 1.171 325 Y CA 2.104 60.306 58.100 0.171 0.000 1.123 325 Y CB -0.303 38.242 38.460 0.142 0.000 0.963 325 Y HN 0.669 nan 8.280 nan 0.000 0.493 326 F N 0.059 120.130 119.950 0.202 0.000 2.126 326 F HA -0.253 4.274 4.527 0.000 0.000 0.299 326 F C 2.318 178.131 175.800 0.021 0.000 1.096 326 F CA 1.874 59.937 58.000 0.105 0.000 1.255 326 F CB -0.641 38.441 39.000 0.138 0.000 0.997 326 F HN 0.129 nan 8.300 nan 0.000 0.479 327 A N -0.446 122.547 122.820 0.289 0.000 1.897 327 A HA -0.118 4.202 4.320 0.000 0.000 0.215 327 A C 1.983 179.601 177.584 0.056 0.000 1.181 327 A CA 1.733 53.877 52.037 0.178 0.000 0.620 327 A CB -0.575 18.535 19.000 0.184 0.000 0.821 327 A HN 0.536 nan 8.150 nan 0.000 0.443 328 E N -1.272 118.968 120.200 0.067 0.000 2.415 328 E HA 0.123 4.474 4.350 0.000 0.000 0.197 328 E C 1.354 177.971 176.600 0.028 0.000 1.007 328 E CA 0.541 57.018 56.400 0.129 0.000 0.890 328 E CB 0.519 30.407 29.700 0.314 0.000 0.891 328 E HN 0.396 nan 8.360 nan 0.000 0.496 329 V N 0.026 119.811 119.914 -0.215 0.000 3.001 329 V HA -0.045 4.075 4.120 0.000 0.000 0.228 329 V C 1.921 177.762 176.094 -0.422 0.000 1.204 329 V CA 0.628 62.690 62.300 -0.398 0.000 1.247 329 V CB 0.021 31.372 31.823 -0.786 0.000 1.093 329 V HN 0.001 nan 8.190 nan 0.000 0.504 330 E N 0.770 120.621 120.200 -0.583 0.000 2.160 330 E HA -0.242 4.108 4.350 0.000 0.000 0.195 330 E C 2.073 178.428 176.600 -0.409 0.000 0.991 330 E CA 1.683 57.827 56.400 -0.426 0.000 0.810 330 E CB -0.105 29.330 29.700 -0.441 0.000 0.742 330 E HN 0.613 nan 8.360 nan 0.000 0.466 331 Q N -0.675 118.878 119.800 -0.413 0.000 2.408 331 Q HA 0.161 4.502 4.340 0.000 0.000 0.205 331 Q C 0.237 176.116 176.000 -0.202 0.000 0.919 331 Q CA -0.286 55.331 55.803 -0.310 0.000 0.932 331 Q CB 0.309 28.895 28.738 -0.254 0.000 1.058 331 Q HN 0.314 nan 8.270 nan 0.000 0.517 332 I N 1.221 121.687 120.570 -0.174 0.000 2.618 332 I HA 0.041 4.211 4.170 0.000 0.000 0.284 332 I C -0.655 175.319 176.117 -0.238 0.000 1.146 332 I CA -0.006 61.181 61.300 -0.189 0.000 1.425 332 I CB 0.559 38.473 38.000 -0.143 0.000 1.383 332 I HN -0.062 nan 8.210 nan 0.000 0.562 333 A N 7.433 130.005 122.820 -0.414 0.000 2.342 333 A HA 0.740 5.060 4.320 0.000 0.000 0.323 333 A C -1.315 175.962 177.584 -0.511 0.000 1.125 333 A CA -0.433 51.263 52.037 -0.569 0.000 0.785 333 A CB 0.572 18.875 19.000 -1.163 0.000 1.221 333 A HN 0.587 nan 8.150 nan 0.000 0.463 334 F N 1.268 121.172 119.950 -0.077 0.000 2.482 334 F HA 0.408 4.935 4.527 0.000 0.000 0.331 334 F C -0.223 175.720 175.800 0.238 0.000 1.115 334 F CA -0.460 57.558 58.000 0.030 0.000 0.955 334 F CB 2.283 41.267 39.000 -0.027 0.000 1.136 334 F HN 0.460 nan 8.300 nan 0.000 0.452 335 D N 5.357 125.906 120.400 0.248 0.000 2.471 335 D HA 0.222 4.862 4.640 0.000 0.000 0.245 335 D C -2.075 174.234 176.300 0.015 0.000 1.116 335 D CA -1.374 52.736 54.000 0.182 0.000 0.853 335 D CB 2.126 43.057 40.800 0.220 0.000 1.123 335 D HN 0.176 nan 8.370 nan 0.000 0.540 336 P HA -0.103 nan 4.420 nan 0.000 0.226 336 P C 1.057 178.369 177.300 0.021 0.000 1.146 336 P CA 0.862 63.883 63.100 -0.131 0.000 0.773 336 P CB 0.321 31.802 31.700 -0.365 0.000 0.772 337 S N -1.577 114.136 115.700 0.021 0.000 2.470 337 S HA -0.026 4.444 4.470 0.000 0.000 0.225 337 S C 0.887 175.535 174.600 0.080 0.000 1.006 337 S CA 0.190 58.427 58.200 0.061 0.000 0.934 337 S CB -0.959 62.280 63.200 0.065 0.000 0.778 337 S HN 0.322 nan 8.310 nan 0.000 0.517 338 N N 2.188 120.942 118.700 0.090 0.000 2.744 338 N HA 0.200 4.940 4.740 0.000 0.000 0.290 338 N C -0.950 174.650 175.510 0.151 0.000 1.206 338 N CA 0.145 53.250 53.050 0.090 0.000 1.119 338 N CB -0.136 38.392 38.487 0.067 0.000 1.449 338 N HN 0.347 nan 8.380 nan 0.000 0.514 339 M N 2.350 121.994 119.600 0.073 0.000 2.190 339 M HA 0.421 4.901 4.480 0.000 0.000 0.312 339 M C -2.391 173.834 176.300 -0.125 0.000 0.990 339 M CA -1.832 53.444 55.300 -0.041 0.000 0.927 339 M CB 1.858 34.447 32.600 -0.018 0.000 1.571 339 M HN 0.106 nan 8.290 nan 0.000 0.427 340 P HA 0.470 nan 4.420 nan 0.000 0.278 340 P C -2.793 174.385 177.300 -0.205 0.000 1.266 340 P CA -1.580 61.403 63.100 -0.194 0.000 0.807 340 P CB -0.589 30.980 31.700 -0.218 0.000 1.094 341 P HA 0.034 nan 4.420 nan 0.000 0.263 341 P C 1.022 178.247 177.300 -0.125 0.000 1.168 341 P CA 1.645 64.688 63.100 -0.095 0.000 0.759 341 P CB -0.272 31.390 31.700 -0.064 0.000 0.782 342 G N 1.955 110.708 108.800 -0.079 0.000 2.259 342 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 342 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 342 G C -0.062 174.798 174.900 -0.067 0.000 1.001 342 G CA -0.232 44.833 45.100 -0.058 0.000 0.627 342 G HN 0.501 nan 8.290 nan 0.000 0.501 343 I N 1.238 121.723 120.570 -0.141 0.000 2.499 343 I HA 0.598 4.768 4.170 0.000 0.000 0.288 343 I C -0.349 175.749 176.117 -0.031 0.000 1.048 343 I CA -0.707 60.522 61.300 -0.119 0.000 1.062 343 I CB 2.044 39.808 38.000 -0.393 0.000 1.238 343 I HN 0.127 nan 8.210 nan 0.000 0.426 344 E N 3.202 123.460 120.200 0.096 0.000 2.423 344 E HA 0.770 5.120 4.350 0.000 0.000 0.269 344 E C -0.672 176.082 176.600 0.257 0.000 0.948 344 E CA -1.024 55.460 56.400 0.141 0.000 0.802 344 E CB 2.251 32.021 29.700 0.117 0.000 1.339 344 E HN 0.613 nan 8.360 nan 0.000 0.445 345 A N 0.766 123.697 122.820 0.185 0.000 2.275 345 A HA 0.617 4.938 4.320 0.000 0.000 0.282 345 A C -0.013 177.618 177.584 0.077 0.000 1.275 345 A CA 0.144 52.252 52.037 0.119 0.000 0.842 345 A CB 0.691 19.704 19.000 0.021 0.000 1.280 345 A HN 0.463 nan 8.150 nan 0.000 0.508 346 S N -2.039 113.624 115.700 -0.062 0.000 2.651 346 S HA 0.606 5.076 4.470 0.000 0.000 0.279 346 S C -2.658 171.762 174.600 -0.299 0.000 1.148 346 S CA -0.887 57.248 58.200 -0.108 0.000 0.837 346 S CB 1.223 64.387 63.200 -0.060 0.000 1.138 346 S HN 0.233 nan 8.310 nan 0.000 0.478 347 P HA -0.006 nan 4.420 nan 0.000 0.227 347 P C -0.170 176.916 177.300 -0.357 0.000 1.145 347 P CA 0.767 63.563 63.100 -0.507 0.000 0.769 347 P CB -0.363 30.881 31.700 -0.759 0.000 0.769 348 D N 0.512 120.729 120.400 -0.304 0.000 2.455 348 D HA -0.096 4.544 4.640 0.000 0.000 0.265 348 D C 1.099 177.324 176.300 -0.125 0.000 1.284 348 D CA 0.481 54.414 54.000 -0.112 0.000 0.944 348 D CB 0.411 41.150 40.800 -0.102 0.000 1.121 348 D HN 0.083 nan 8.370 nan 0.000 0.525 349 K N 3.382 123.748 120.400 -0.057 0.000 2.059 349 K HA -0.211 4.110 4.320 0.000 0.000 0.212 349 K C 1.991 178.551 176.600 -0.068 0.000 1.050 349 K CA 1.077 57.336 56.287 -0.046 0.000 0.927 349 K CB -0.109 32.397 32.500 0.011 0.000 0.714 349 K HN 0.490 nan 8.250 nan 0.000 0.447 350 M N 0.576 120.147 119.600 -0.047 0.000 2.108 350 M HA -0.155 4.325 4.480 0.000 0.000 0.261 350 M C 2.349 178.504 176.300 -0.241 0.000 1.066 350 M CA 1.336 56.597 55.300 -0.064 0.000 1.107 350 M CB -0.869 31.773 32.600 0.069 0.000 1.356 350 M HN 0.193 nan 8.290 nan 0.000 0.406 351 L N 0.241 121.197 121.223 -0.444 0.000 2.179 351 L HA -0.117 4.224 4.340 0.000 0.000 0.208 351 L C 2.369 179.041 176.870 -0.330 0.000 1.096 351 L CA 1.497 55.930 54.840 -0.677 0.000 0.779 351 L CB -0.548 41.016 42.059 -0.826 0.000 0.922 351 L HN 0.224 nan 8.230 nan 0.000 0.443 352 Q N 0.081 119.748 119.800 -0.221 0.000 2.084 352 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 352 Q C 2.105 178.061 176.000 -0.073 0.000 0.978 352 Q CA 1.685 57.409 55.803 -0.132 0.000 0.844 352 Q CB -0.778 27.890 28.738 -0.116 0.000 0.898 352 Q HN 0.673 nan 8.270 nan 0.000 0.426 353 G N 0.372 109.132 108.800 -0.067 0.000 2.443 353 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 353 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 353 G C 1.553 176.477 174.900 0.040 0.000 1.131 353 G CA 0.125 45.225 45.100 -0.001 0.000 0.775 353 G HN 0.229 nan 8.290 nan 0.000 0.547 354 R N -0.406 120.070 120.500 -0.039 0.000 2.148 354 R HA 0.201 4.541 4.340 0.000 0.000 0.223 354 R C 2.391 178.722 176.300 0.053 0.000 1.088 354 R CA 0.161 56.275 56.100 0.023 0.000 0.985 354 R CB -0.266 29.956 30.300 -0.130 0.000 0.880 354 R HN 0.326 nan 8.270 nan 0.000 0.451 355 L N -0.262 120.966 121.223 0.008 0.000 2.187 355 L HA -0.210 4.130 4.340 0.000 0.000 0.213 355 L C 1.988 178.943 176.870 0.140 0.000 1.100 355 L CA 1.281 56.147 54.840 0.042 0.000 0.765 355 L CB -0.271 41.806 42.059 0.030 0.000 0.904 355 L HN 0.223 nan 8.230 nan 0.000 0.437 356 F N -0.216 119.746 119.950 0.021 0.000 2.419 356 F HA 0.219 4.746 4.527 0.000 0.000 0.283 356 F C 2.419 178.241 175.800 0.037 0.000 1.044 356 F CA 0.578 58.595 58.000 0.028 0.000 1.376 356 F CB -0.357 38.644 39.000 0.003 0.000 1.131 356 F HN -0.110 nan 8.300 nan 0.000 0.585 357 A N 0.673 123.409 122.820 -0.141 0.000 1.915 357 A HA -0.285 4.035 4.320 0.000 0.000 0.220 357 A C 2.011 179.352 177.584 -0.405 0.000 1.198 357 A CA 2.489 54.337 52.037 -0.315 0.000 0.647 357 A CB -1.713 17.215 19.000 -0.119 0.000 0.825 357 A HN 0.600 nan 8.150 nan 0.000 0.456 358 Y N -0.105 119.980 120.300 -0.357 0.000 2.109 358 Y HA -0.060 4.490 4.550 0.000 0.000 0.285 358 Y C -0.020 175.542 175.900 -0.563 0.000 1.131 358 Y CA 1.736 59.557 58.100 -0.465 0.000 1.121 358 Y CB -1.756 36.561 38.460 -0.239 0.000 0.987 358 Y HN 0.295 nan 8.280 nan 0.000 0.495 359 P HA -0.126 nan 4.420 nan 0.000 0.218 359 P C 0.914 178.166 177.300 -0.081 0.000 1.149 359 P CA 2.063 65.210 63.100 0.079 0.000 0.817 359 P CB 0.001 31.784 31.700 0.138 0.000 0.785 360 D N -1.358 118.840 120.400 -0.337 0.000 2.117 360 D HA -0.147 4.493 4.640 0.000 0.000 0.197 360 D C 2.019 178.158 176.300 -0.268 0.000 0.987 360 D CA 1.517 55.275 54.000 -0.405 0.000 0.829 360 D CB -0.695 39.515 40.800 -0.983 0.000 0.961 360 D HN -0.032 nan 8.370 nan 0.000 0.460 361 T N -1.958 112.381 114.554 -0.358 0.000 2.951 361 T HA -0.079 4.271 4.350 0.000 0.000 0.268 361 T C 1.498 176.094 174.700 -0.173 0.000 1.073 361 T CA 1.177 63.128 62.100 -0.249 0.000 1.134 361 T CB -0.391 68.276 68.868 -0.333 0.000 0.884 361 T HN 0.332 nan 8.240 nan 0.000 0.479 362 H N 0.227 119.138 119.070 -0.265 0.000 2.387 362 H HA 0.086 4.643 4.556 0.000 0.000 0.299 362 H C 2.492 177.608 175.328 -0.353 0.000 1.090 362 H CA 0.967 56.705 56.048 -0.516 0.000 1.332 362 H CB 0.148 29.223 29.762 -1.145 0.000 1.386 362 H HN 0.237 nan 8.280 nan 0.000 0.516 363 R N -0.435 120.082 120.500 0.028 0.000 2.285 363 R HA -0.114 4.226 4.340 0.000 0.000 0.213 363 R C 1.652 178.012 176.300 0.100 0.000 1.068 363 R CA 1.165 57.355 56.100 0.150 0.000 1.004 363 R CB -0.021 30.379 30.300 0.165 0.000 0.873 363 R HN 0.513 nan 8.270 nan 0.000 0.467 364 H N 0.230 119.285 119.070 -0.026 0.000 2.406 364 H HA 0.131 4.688 4.556 0.000 0.000 0.304 364 H C 2.136 177.449 175.328 -0.024 0.000 1.042 364 H CA 0.776 56.810 56.048 -0.023 0.000 1.360 364 H CB 0.208 29.946 29.762 -0.041 0.000 1.448 364 H HN -0.094 nan 8.280 nan 0.000 0.553 365 R N -0.063 120.305 120.500 -0.221 0.000 2.066 365 R HA -0.025 4.315 4.340 0.000 0.000 0.232 365 R C 1.501 177.693 176.300 -0.180 0.000 1.131 365 R CA 2.029 57.978 56.100 -0.252 0.000 0.955 365 R CB -0.003 30.245 30.300 -0.085 0.000 0.851 365 R HN 0.439 nan 8.270 nan 0.000 0.432 366 L N -1.820 119.330 121.223 -0.120 0.000 2.362 366 L HA 0.413 4.753 4.340 0.000 0.000 0.204 366 L C 0.854 177.725 176.870 0.002 0.000 1.060 366 L CA 0.241 55.044 54.840 -0.062 0.000 0.827 366 L CB 0.602 42.620 42.059 -0.068 0.000 1.027 366 L HN 0.431 nan 8.230 nan 0.000 0.474 367 G N -1.094 107.733 108.800 0.046 0.000 2.347 367 G HA2 0.042 4.003 3.960 0.000 0.000 0.321 367 G HA3 0.042 4.003 3.960 0.000 0.000 0.321 367 G C -2.754 172.244 174.900 0.163 0.000 1.412 367 G CA -0.648 44.497 45.100 0.075 0.000 0.990 367 G HN -0.278 nan 8.290 nan 0.000 0.637 368 P HA 0.041 nan 4.420 nan 0.000 0.223 368 P C 0.788 178.056 177.300 -0.055 0.000 1.151 368 P CA 0.909 64.049 63.100 0.066 0.000 0.787 368 P CB 0.198 31.912 31.700 0.023 0.000 0.788 369 N N -0.758 117.869 118.700 -0.121 0.000 2.538 369 N HA 0.071 4.811 4.740 0.000 0.000 0.291 369 N C 0.575 175.908 175.510 -0.296 0.000 1.323 369 N CA -0.338 52.477 53.050 -0.393 0.000 0.934 369 N CB -0.469 37.729 38.487 -0.483 0.000 1.255 369 N HN 0.291 nan 8.380 nan 0.000 0.509 370 Y N -1.303 118.913 120.300 -0.141 0.000 2.571 370 Y HA 0.158 4.708 4.550 0.000 0.000 0.294 370 Y C 1.228 177.084 175.900 -0.073 0.000 1.141 370 Y CA 0.464 58.510 58.100 -0.091 0.000 1.308 370 Y CB -0.340 38.067 38.460 -0.087 0.000 1.002 370 Y HN 0.000 nan 8.280 nan 0.000 0.551 371 L N 0.208 121.109 121.223 -0.537 0.000 2.610 371 L HA -0.009 4.331 4.340 0.000 0.000 0.232 371 L C 1.603 178.494 176.870 0.036 0.000 1.149 371 L CA 0.619 55.280 54.840 -0.298 0.000 0.872 371 L CB -0.570 41.254 42.059 -0.391 0.000 0.992 371 L HN 0.467 nan 8.230 nan 0.000 0.447 372 H N -0.887 118.126 119.070 -0.095 0.000 2.562 372 H HA 0.205 4.761 4.556 0.000 0.000 0.267 372 H C 0.786 176.106 175.328 -0.014 0.000 0.959 372 H CA -0.510 55.511 56.048 -0.045 0.000 1.204 372 H CB 0.728 30.468 29.762 -0.035 0.000 1.430 372 H HN 0.184 nan 8.280 nan 0.000 0.545 373 I N 3.081 123.725 120.570 0.123 0.000 2.598 373 I HA -0.067 4.103 4.170 0.000 0.000 0.284 373 I C -1.345 174.804 176.117 0.053 0.000 1.140 373 I CA -1.582 59.765 61.300 0.079 0.000 1.420 373 I CB 0.910 38.950 38.000 0.065 0.000 1.387 373 I HN -0.023 nan 8.210 nan 0.000 0.553 374 P HA -0.292 nan 4.420 nan 0.000 0.218 374 P C 1.695 179.005 177.300 0.017 0.000 1.132 374 P CA 1.767 64.861 63.100 -0.011 0.000 0.968 374 P CB -0.191 31.479 31.700 -0.050 0.000 0.783 375 V N -1.568 118.357 119.914 0.019 0.000 2.380 375 V HA -0.261 3.859 4.120 0.000 0.000 0.251 375 V C 1.948 178.129 176.094 0.144 0.000 1.063 375 V CA 2.404 64.754 62.300 0.083 0.000 1.055 375 V CB -1.569 30.300 31.823 0.077 0.000 0.657 375 V HN 0.118 nan 8.190 nan 0.000 0.455 376 N N -0.249 118.486 118.700 0.059 0.000 2.395 376 N HA 0.014 4.754 4.740 0.000 0.000 0.175 376 N C 1.056 176.605 175.510 0.065 0.000 1.029 376 N CA 0.975 54.033 53.050 0.013 0.000 0.897 376 N CB -0.281 38.213 38.487 0.012 0.000 0.991 376 N HN 0.634 nan 8.380 nan 0.000 0.441 377 C N 4.856 124.222 119.300 0.110 0.000 2.634 377 C HA 0.139 4.599 4.460 0.000 0.000 0.418 377 C C -1.909 173.211 174.990 0.216 0.000 1.373 377 C CA -1.228 57.860 59.018 0.117 0.000 1.756 377 C CB 0.011 27.805 27.740 0.091 0.000 2.589 377 C HN 0.241 nan 8.230 nan 0.000 0.602 378 P HA 0.126 nan 4.420 nan 0.000 0.231 378 P C 0.117 177.456 177.300 0.066 0.000 1.811 378 P CA 0.012 63.173 63.100 0.101 0.000 1.051 378 P CB -0.685 31.016 31.700 0.001 0.000 1.951 379 Y N 1.124 121.459 120.300 0.059 0.000 2.315 379 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 379 Y C 1.613 177.506 175.900 -0.013 0.000 1.154 379 Y CA 0.643 58.733 58.100 -0.017 0.000 1.229 379 Y CB -0.785 37.626 38.460 -0.081 0.000 0.980 379 Y HN -0.060 nan 8.280 nan 0.000 0.540 380 R N 1.475 121.644 120.500 -0.552 0.000 2.325 380 R HA 0.421 4.761 4.340 0.000 0.000 0.214 380 R C -0.083 176.124 176.300 -0.155 0.000 0.961 380 R CA 0.621 56.505 56.100 -0.360 0.000 1.086 380 R CB -0.294 29.735 30.300 -0.452 0.000 1.037 380 R HN 0.486 nan 8.270 nan 0.000 0.493 381 A N 0.886 123.644 122.820 -0.104 0.000 2.532 381 A HA 0.653 4.974 4.320 0.000 0.000 0.290 381 A C -1.039 176.518 177.584 -0.046 0.000 1.143 381 A CA -0.853 51.144 52.037 -0.067 0.000 0.728 381 A CB 1.591 20.551 19.000 -0.066 0.000 1.317 381 A HN 0.121 nan 8.150 nan 0.000 0.414 382 R N 0.727 121.198 120.500 -0.048 0.000 2.239 382 R HA 0.537 4.877 4.340 0.000 0.000 0.332 382 R C -1.633 174.631 176.300 -0.060 0.000 0.988 382 R CA -0.181 55.890 56.100 -0.048 0.000 0.859 382 R CB 0.361 30.633 30.300 -0.048 0.000 1.148 382 R HN 0.433 nan 8.270 nan 0.000 0.482 383 V N 3.870 123.748 119.914 -0.059 0.000 2.455 383 V HA 0.620 4.741 4.120 0.000 0.000 0.273 383 V C 0.029 176.066 176.094 -0.095 0.000 1.045 383 V CA 0.175 62.433 62.300 -0.070 0.000 0.976 383 V CB 0.832 32.623 31.823 -0.054 0.000 0.993 383 V HN 0.892 nan 8.190 nan 0.000 0.475 384 A N 5.075 127.819 122.820 -0.127 0.000 2.550 384 A HA 0.750 5.070 4.320 0.000 0.000 0.282 384 A C -0.388 177.030 177.584 -0.277 0.000 1.071 384 A CA -0.690 51.237 52.037 -0.183 0.000 0.838 384 A CB 0.914 19.817 19.000 -0.163 0.000 1.361 384 A HN 0.882 nan 8.150 nan 0.000 0.408 385 N N 0.139 118.631 118.700 -0.346 0.000 3.643 385 N HA 0.468 5.208 4.740 0.000 0.000 0.336 385 N C -0.441 174.615 175.510 -0.756 0.000 1.559 385 N CA -0.403 52.353 53.050 -0.491 0.000 0.644 385 N CB 0.324 38.686 38.487 -0.208 0.000 2.909 385 N HN 0.266 nan 8.380 nan 0.000 0.592 386 Y N -0.627 119.640 120.300 -0.055 0.000 2.738 386 Y HA 0.409 4.959 4.550 0.000 0.000 0.249 386 Y C -0.251 175.655 175.900 0.010 0.000 1.153 386 Y CA -0.588 57.502 58.100 -0.016 0.000 1.165 386 Y CB 0.581 39.042 38.460 0.002 0.000 1.235 386 Y HN 0.169 nan 8.280 nan 0.000 0.559 387 Q N 1.521 121.362 119.800 0.067 0.000 2.259 387 Q HA 0.572 4.912 4.340 0.000 0.000 0.246 387 Q C -0.182 175.848 176.000 0.050 0.000 0.920 387 Q CA -0.410 55.428 55.803 0.058 0.000 0.895 387 Q CB 1.466 30.217 28.738 0.023 0.000 1.220 387 Q HN 0.166 nan 8.270 nan 0.000 0.439 388 R N 1.215 121.748 120.500 0.054 0.000 2.752 388 R HA 0.317 4.657 4.340 0.000 0.000 0.271 388 R C -0.875 175.452 176.300 0.044 0.000 1.026 388 R CA -0.741 55.391 56.100 0.052 0.000 0.901 388 R CB 0.879 31.216 30.300 0.060 0.000 1.243 388 R HN 0.706 nan 8.270 nan 0.000 0.463 389 D N -0.338 120.090 120.400 0.046 0.000 3.582 389 D HA -0.081 4.559 4.640 0.000 0.000 0.258 389 D C 0.195 176.510 176.300 0.026 0.000 1.930 389 D CA 2.356 56.379 54.000 0.038 0.000 1.144 389 D CB -0.692 40.128 40.800 0.033 0.000 0.858 389 D HN 0.961 nan 8.370 nan 0.000 1.045 390 G N -1.529 107.282 108.800 0.018 0.000 2.674 390 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 390 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 390 G C -2.884 172.020 174.900 0.007 0.000 1.195 390 G CA -0.467 44.635 45.100 0.002 0.000 0.776 390 G HN 0.512 nan 8.290 nan 0.000 0.654 391 P HA 0.228 nan 4.420 nan 0.000 0.267 391 P C 0.839 178.149 177.300 0.016 0.000 1.201 391 P CA 0.269 63.377 63.100 0.013 0.000 0.775 391 P CB 0.308 32.015 31.700 0.012 0.000 0.854 392 M N -1.307 118.310 119.600 0.029 0.000 2.516 392 M HA -0.173 4.307 4.480 0.000 0.000 0.183 392 M C -0.114 176.233 176.300 0.077 0.000 0.928 392 M CA 0.347 55.675 55.300 0.046 0.000 0.573 392 M CB -2.473 30.153 32.600 0.043 0.000 1.126 392 M HN 0.456 nan 8.290 nan 0.000 0.859 393 C N 2.443 121.794 119.300 0.085 0.000 2.289 393 C HA 0.506 4.966 4.460 0.000 0.000 0.340 393 C C 0.914 175.988 174.990 0.140 0.000 1.152 393 C CA -0.544 58.562 59.018 0.148 0.000 1.650 393 C CB -0.342 27.460 27.740 0.103 0.000 2.203 393 C HN 0.624 nan 8.230 nan 0.000 0.511 394 M N 3.498 123.220 119.600 0.204 0.000 2.012 394 M HA 0.405 4.885 4.480 0.000 0.000 0.248 394 M C 0.646 176.882 176.300 -0.107 0.000 1.238 394 M CA 0.919 56.237 55.300 0.030 0.000 0.980 394 M CB 0.171 32.780 32.600 0.015 0.000 1.346 394 M HN 0.916 nan 8.290 nan 0.000 0.511 395 Q N 0.558 120.283 119.800 -0.126 0.000 0.972 395 Q HA -0.224 4.116 4.340 0.000 0.000 0.312 395 Q C -0.407 175.547 176.000 -0.077 0.000 1.045 395 Q CA 2.198 57.918 55.803 -0.137 0.000 0.590 395 Q CB -1.072 27.520 28.738 -0.244 0.000 4.803 395 Q HN 0.909 nan 8.270 nan 0.000 0.429 396 D N -0.016 120.341 120.400 -0.073 0.000 2.538 396 D HA 0.213 4.853 4.640 0.000 0.000 0.231 396 D C 0.019 176.304 176.300 -0.026 0.000 1.229 396 D CA 0.557 54.534 54.000 -0.040 0.000 0.828 396 D CB -0.334 40.443 40.800 -0.038 0.000 1.035 396 D HN 0.582 nan 8.370 nan 0.000 0.495 397 N N 1.609 120.296 118.700 -0.022 0.000 2.678 397 N HA -0.310 4.430 4.740 0.000 0.000 0.249 397 N C -0.223 175.284 175.510 -0.006 0.000 1.119 397 N CA 1.360 54.416 53.050 0.009 0.000 0.718 397 N CB -1.257 37.246 38.487 0.026 0.000 1.060 397 N HN 0.505 nan 8.380 nan 0.000 0.552 398 Q N -3.632 116.150 119.800 -0.031 0.000 2.493 398 Q HA -0.186 4.154 4.340 0.000 0.000 0.260 398 Q C 0.823 176.806 176.000 -0.028 0.000 0.905 398 Q CA 1.316 57.095 55.803 -0.040 0.000 1.140 398 Q CB -1.509 27.199 28.738 -0.050 0.000 1.435 398 Q HN 1.002 nan 8.270 nan 0.000 0.581 399 G N -1.223 107.566 108.800 -0.019 0.000 2.598 399 G HA2 -0.266 3.695 3.960 0.000 0.000 0.269 399 G HA3 -0.266 3.695 3.960 0.000 0.000 0.269 399 G C 0.265 175.163 174.900 -0.003 0.000 1.289 399 G CA -0.112 44.981 45.100 -0.012 0.000 0.926 399 G HN 0.908 nan 8.290 nan 0.000 0.567 400 G N 0.005 108.804 108.800 -0.002 0.000 3.636 400 G HA2 0.723 4.684 3.960 0.000 0.000 0.260 400 G HA3 0.723 4.684 3.960 0.000 0.000 0.260 400 G C 0.290 175.192 174.900 0.004 0.000 1.014 400 G CA 1.313 46.415 45.100 0.003 0.000 1.797 400 G HN 1.709 nan 8.290 nan 0.000 0.637 401 A N 1.809 124.635 122.820 0.009 0.000 2.294 401 A HA 0.863 5.184 4.320 0.000 0.000 0.330 401 A C -2.143 175.468 177.584 0.044 0.000 1.133 401 A CA -1.551 50.495 52.037 0.014 0.000 0.836 401 A CB 0.922 19.918 19.000 -0.007 0.000 1.190 401 A HN 0.299 nan 8.150 nan 0.000 0.492 402 P HA 0.006 nan 4.420 nan 0.000 0.260 402 P C -0.327 177.079 177.300 0.177 0.000 1.185 402 P CA 0.319 63.447 63.100 0.046 0.000 0.763 402 P CB -0.051 31.593 31.700 -0.094 0.000 0.776 403 N N 2.449 121.311 118.700 0.271 0.000 2.320 403 N HA 0.097 4.838 4.740 0.000 0.000 0.237 403 N C -0.490 175.239 175.510 0.366 0.000 1.129 403 N CA -0.754 52.510 53.050 0.356 0.000 0.854 403 N CB -0.266 38.364 38.487 0.238 0.000 1.083 403 N HN 0.390 nan 8.380 nan 0.000 0.504 404 Y N -3.264 117.062 120.300 0.043 0.000 2.562 404 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 404 Y C -1.955 173.646 175.900 -0.498 0.000 1.045 404 Y CA -1.896 56.084 58.100 -0.199 0.000 1.028 404 Y CB 0.811 39.230 38.460 -0.069 0.000 1.297 404 Y HN -0.067 nan 8.280 nan 0.000 0.463 405 Y N 4.658 124.589 120.300 -0.615 0.000 2.361 405 Y HA 0.739 5.290 4.550 0.000 0.000 0.337 405 Y C -2.448 173.351 175.900 -0.168 0.000 0.965 405 Y CA -2.782 54.963 58.100 -0.592 0.000 1.091 405 Y CB 1.653 39.682 38.460 -0.718 0.000 1.182 405 Y HN 0.785 nan 8.280 nan 0.000 0.450 406 P HA 0.504 nan 4.420 nan 0.000 0.306 406 P C -1.710 175.467 177.300 -0.203 0.000 1.309 406 P CA -0.573 62.173 63.100 -0.589 0.000 0.759 406 P CB 1.538 32.895 31.700 -0.572 0.000 1.314 407 N N -3.633 114.974 118.700 -0.155 0.000 3.127 407 N HA 0.268 5.008 4.740 0.000 0.000 0.239 407 N C -1.379 174.153 175.510 0.037 0.000 1.407 407 N CA -0.823 52.221 53.050 -0.010 0.000 0.891 407 N CB 0.401 38.665 38.487 -0.371 0.000 1.447 407 N HN 0.138 nan 8.380 nan 0.000 0.507 408 S N -0.293 115.451 115.700 0.074 0.000 2.449 408 S HA 0.397 4.867 4.470 0.000 0.000 0.237 408 S C -0.906 173.404 174.600 -0.484 0.000 1.214 408 S CA -0.520 57.569 58.200 -0.185 0.000 1.226 408 S CB -1.087 61.953 63.200 -0.266 0.000 0.904 408 S HN 0.520 nan 8.310 nan 0.000 0.490 409 F N 0.921 120.875 119.950 0.007 0.000 2.825 409 F HA 0.443 4.970 4.527 0.000 0.000 0.322 409 F C 1.532 177.342 175.800 0.018 0.000 1.127 409 F CA -0.297 57.714 58.000 0.017 0.000 1.164 409 F CB 0.808 39.824 39.000 0.026 0.000 1.101 409 F HN 0.459 nan 8.300 nan 0.000 0.529 410 G N 0.774 109.650 108.800 0.126 0.000 2.176 410 G HA2 -0.168 3.792 3.960 0.000 0.000 0.253 410 G HA3 -0.168 3.792 3.960 0.000 0.000 0.253 410 G C 0.626 175.588 174.900 0.104 0.000 0.979 410 G CA -0.071 45.087 45.100 0.097 0.000 0.641 410 G HN 0.658 nan 8.290 nan 0.000 0.530 411 A N 0.620 123.527 122.820 0.145 0.000 2.433 411 A HA 0.588 4.908 4.320 0.000 0.000 0.250 411 A C -1.039 176.612 177.584 0.111 0.000 1.113 411 A CA 0.080 52.197 52.037 0.135 0.000 0.794 411 A CB -0.202 18.973 19.000 0.292 0.000 1.067 411 A HN 0.272 nan 8.150 nan 0.000 0.510 412 P HA 0.167 nan 4.420 nan 0.000 0.267 412 P C -0.528 176.788 177.300 0.026 0.000 1.200 412 P CA 0.354 63.401 63.100 -0.087 0.000 0.772 412 P CB 0.399 31.926 31.700 -0.288 0.000 0.855 413 E N 1.064 121.280 120.200 0.028 0.000 2.299 413 E HA 0.186 4.536 4.350 0.000 0.000 0.265 413 E C -0.166 176.447 176.600 0.021 0.000 0.911 413 E CA -0.873 55.596 56.400 0.115 0.000 0.789 413 E CB 1.274 31.083 29.700 0.182 0.000 1.246 413 E HN 0.483 nan 8.360 nan 0.000 0.427 414 Q N 0.540 120.388 119.800 0.081 0.000 2.373 414 Q HA 0.168 4.508 4.340 0.000 0.000 0.255 414 Q C -0.349 175.683 176.000 0.053 0.000 0.980 414 Q CA -0.108 55.722 55.803 0.045 0.000 0.882 414 Q CB 1.071 29.877 28.738 0.113 0.000 1.249 414 Q HN 0.350 nan 8.270 nan 0.000 0.438 415 Q N 2.745 122.559 119.800 0.023 0.000 2.400 415 Q HA 0.184 4.524 4.340 0.000 0.000 0.255 415 Q C -1.747 174.267 176.000 0.023 0.000 1.008 415 Q CA -2.274 53.540 55.803 0.019 0.000 0.841 415 Q CB 1.195 29.933 28.738 0.001 0.000 1.220 415 Q HN 0.560 nan 8.270 nan 0.000 0.474 416 P HA -0.129 nan 4.420 nan 0.000 0.234 416 P C 0.632 177.943 177.300 0.019 0.000 1.162 416 P CA 0.896 64.012 63.100 0.028 0.000 0.759 416 P CB 0.299 32.016 31.700 0.028 0.000 0.813 417 S N -1.251 114.458 115.700 0.014 0.000 2.524 417 S HA 0.278 4.748 4.470 0.000 0.000 0.216 417 S C 1.712 176.317 174.600 0.008 0.000 0.987 417 S CA 0.263 58.469 58.200 0.010 0.000 0.909 417 S CB -0.342 62.861 63.200 0.005 0.000 0.781 417 S HN 0.125 nan 8.310 nan 0.000 0.521 418 A N 1.170 123.994 122.820 0.007 0.000 2.460 418 A HA 0.523 4.843 4.320 0.000 0.000 0.258 418 A C 0.500 178.092 177.584 0.013 0.000 1.300 418 A CA -0.477 51.562 52.037 0.002 0.000 0.913 418 A CB -0.222 18.773 19.000 -0.008 0.000 1.031 418 A HN 0.494 nan 8.150 nan 0.000 0.512 419 L N 0.904 122.140 121.223 0.021 0.000 2.461 419 L HA 0.135 4.475 4.340 0.000 0.000 0.272 419 L C 0.339 177.233 176.870 0.039 0.000 1.197 419 L CA -0.197 54.660 54.840 0.028 0.000 0.836 419 L CB 0.643 42.718 42.059 0.026 0.000 1.105 419 L HN 0.409 nan 8.230 nan 0.000 0.477 420 E N 0.196 120.423 120.200 0.046 0.000 2.392 420 E HA 0.086 4.437 4.350 0.000 0.000 0.256 420 E C -0.570 176.090 176.600 0.101 0.000 1.145 420 E CA -0.242 56.202 56.400 0.074 0.000 0.929 420 E CB 0.363 30.104 29.700 0.068 0.000 0.998 420 E HN 0.370 nan 8.360 nan 0.000 0.442 421 H N -0.198 118.901 119.070 0.049 0.000 2.646 421 H HA 0.258 4.814 4.556 0.000 0.000 0.325 421 H C -0.738 174.642 175.328 0.085 0.000 1.075 421 H CA 0.021 56.107 56.048 0.063 0.000 1.421 421 H CB 0.752 30.558 29.762 0.074 0.000 1.461 421 H HN 0.201 nan 8.280 nan 0.000 0.525 422 S N 4.913 120.359 115.700 -0.423 0.000 2.480 422 S HA 0.456 4.926 4.470 0.000 0.000 0.286 422 S C -0.507 173.956 174.600 -0.229 0.000 1.180 422 S CA -0.711 57.362 58.200 -0.213 0.000 1.075 422 S CB 0.096 63.221 63.200 -0.124 0.000 0.996 422 S HN 0.558 nan 8.310 nan 0.000 0.487 423 I N 3.125 123.728 120.570 0.055 0.000 2.569 423 I HA 0.360 4.530 4.170 0.000 0.000 0.296 423 I C -0.081 176.104 176.117 0.113 0.000 1.028 423 I CA -0.814 60.552 61.300 0.111 0.000 1.082 423 I CB 1.936 40.054 38.000 0.197 0.000 1.264 423 I HN 0.382 nan 8.210 nan 0.000 0.429 424 Q N 4.298 124.085 119.800 -0.021 0.000 2.279 424 Q HA 0.361 4.701 4.340 0.000 0.000 0.256 424 Q C -1.663 174.244 176.000 -0.156 0.000 0.937 424 Q CA -0.018 55.782 55.803 -0.005 0.000 0.933 424 Q CB 1.306 30.036 28.738 -0.013 0.000 1.189 424 Q HN 0.432 nan 8.270 nan 0.000 0.417 425 Y N 0.185 120.484 120.300 -0.003 0.000 2.675 425 Y HA 0.552 5.102 4.550 0.000 0.000 0.328 425 Y C 0.217 176.115 175.900 -0.003 0.000 1.092 425 Y CA -0.561 57.532 58.100 -0.012 0.000 1.190 425 Y CB 2.232 40.679 38.460 -0.022 0.000 1.350 425 Y HN 0.600 nan 8.280 nan 0.000 0.525 426 S N -0.459 115.344 115.700 0.172 0.000 2.614 426 S HA 0.613 5.083 4.470 0.000 0.000 0.280 426 S C -0.807 173.847 174.600 0.089 0.000 1.111 426 S CA 0.120 58.380 58.200 0.101 0.000 0.847 426 S CB 0.924 64.157 63.200 0.056 0.000 1.079 426 S HN 1.727 nan 8.310 nan 0.000 0.452 427 G N 2.494 111.348 108.800 0.090 0.000 2.331 427 G HA2 0.169 4.129 3.960 0.000 0.000 0.402 427 G HA3 0.169 4.129 3.960 0.000 0.000 0.402 427 G C -1.525 173.466 174.900 0.151 0.000 1.275 427 G CA -0.502 44.667 45.100 0.114 0.000 1.003 427 G HN 0.839 nan 8.290 nan 0.000 0.500 428 E N -1.268 119.073 120.200 0.236 0.000 2.345 428 E HA 0.474 4.825 4.350 0.000 0.000 0.259 428 E C -0.328 176.415 176.600 0.238 0.000 1.117 428 E CA -0.574 55.944 56.400 0.197 0.000 0.913 428 E CB 1.989 31.781 29.700 0.153 0.000 1.057 428 E HN 0.344 nan 8.360 nan 0.000 0.432 429 V N 3.016 122.992 119.914 0.102 0.000 2.239 429 V HA 0.295 4.415 4.120 0.000 0.000 0.267 429 V C -0.228 175.849 176.094 -0.028 0.000 1.056 429 V CA -0.332 62.017 62.300 0.082 0.000 0.830 429 V CB -0.520 31.328 31.823 0.041 0.000 1.090 429 V HN 0.625 nan 8.190 nan 0.000 0.459 430 R N 2.521 122.937 120.500 -0.139 0.000 2.870 430 R HA 0.740 5.080 4.340 0.000 0.000 0.262 430 R C -0.772 175.320 176.300 -0.346 0.000 1.112 430 R CA -1.293 54.624 56.100 -0.306 0.000 0.976 430 R CB 1.490 31.515 30.300 -0.459 0.000 1.261 430 R HN 0.208 nan 8.270 nan 0.000 0.453 431 R N 0.786 121.120 120.500 -0.278 0.000 2.308 431 R HA 0.250 4.590 4.340 0.000 0.000 0.325 431 R C -0.982 175.209 176.300 -0.182 0.000 1.161 431 R CA -0.176 55.844 56.100 -0.133 0.000 1.022 431 R CB -0.019 30.243 30.300 -0.064 0.000 1.091 431 R HN 0.301 nan 8.270 nan 0.000 0.497 432 F N 1.859 121.820 119.950 0.019 0.000 2.472 432 F HA 0.033 4.561 4.527 0.000 0.000 0.364 432 F C 1.384 177.202 175.800 0.029 0.000 1.090 432 F CA -0.225 57.790 58.000 0.026 0.000 1.188 432 F CB 0.337 39.356 39.000 0.032 0.000 1.105 432 F HN 0.432 nan 8.300 nan 0.000 0.536 433 N N 2.412 121.206 118.700 0.156 0.000 2.452 433 N HA -0.002 4.738 4.740 0.000 0.000 0.266 433 N C 0.090 175.675 175.510 0.124 0.000 1.209 433 N CA 0.095 53.211 53.050 0.109 0.000 0.929 433 N CB 0.605 39.133 38.487 0.068 0.000 1.063 433 N HN 0.766 nan 8.380 nan 0.000 0.472 434 T N 0.759 115.378 114.554 0.108 0.000 3.308 434 T HA 0.340 4.690 4.350 0.000 0.000 0.270 434 T C 0.992 175.735 174.700 0.072 0.000 0.992 434 T CA -0.547 61.611 62.100 0.096 0.000 0.931 434 T CB 0.674 69.604 68.868 0.103 0.000 1.142 434 T HN 0.438 nan 8.240 nan 0.000 0.525 435 A N 2.061 124.917 122.820 0.060 0.000 2.072 435 A HA 0.162 4.482 4.320 0.000 0.000 0.216 435 A C 1.457 179.059 177.584 0.031 0.000 1.156 435 A CA 0.208 52.269 52.037 0.040 0.000 0.701 435 A CB -0.088 18.929 19.000 0.029 0.000 0.816 435 A HN 0.548 nan 8.150 nan 0.000 0.458 436 N N 0.814 119.538 118.700 0.039 0.000 2.535 436 N HA 0.105 4.845 4.740 0.000 0.000 0.294 436 N C -1.195 174.341 175.510 0.044 0.000 1.408 436 N CA -0.106 52.964 53.050 0.033 0.000 0.927 436 N CB 0.614 39.120 38.487 0.032 0.000 1.276 436 N HN 0.125 nan 8.380 nan 0.000 0.505 437 D N 1.598 122.027 120.400 0.048 0.000 3.008 437 D HA 0.022 4.662 4.640 0.000 0.000 0.242 437 D C -0.390 175.938 176.300 0.047 0.000 1.222 437 D CA 0.337 54.374 54.000 0.063 0.000 0.883 437 D CB -0.542 40.299 40.800 0.068 0.000 1.110 437 D HN 0.239 nan 8.370 nan 0.000 0.455 438 D N 0.247 120.674 120.400 0.045 0.000 5.070 438 D HA -0.207 4.433 4.640 0.000 0.000 0.239 438 D C -0.554 175.722 176.300 -0.039 0.000 1.194 438 D CA 0.415 54.434 54.000 0.032 0.000 1.284 438 D CB -0.758 40.113 40.800 0.118 0.000 0.729 438 D HN 0.278 nan 8.370 nan 0.000 0.365 439 N N 1.875 120.556 118.700 -0.031 0.000 2.200 439 N HA 0.232 4.972 4.740 0.000 0.000 0.224 439 N C 1.109 176.587 175.510 -0.054 0.000 1.179 439 N CA 0.255 53.273 53.050 -0.052 0.000 0.877 439 N CB 1.226 39.694 38.487 -0.031 0.000 1.072 439 N HN 0.359 nan 8.380 nan 0.000 0.519 440 V N -5.522 114.370 119.914 -0.037 0.000 3.350 440 V HA 0.200 4.321 4.120 0.000 0.000 0.246 440 V C 1.750 177.848 176.094 0.006 0.000 1.363 440 V CA 0.321 62.619 62.300 -0.003 0.000 1.162 440 V CB -0.088 31.752 31.823 0.028 0.000 0.947 440 V HN -0.045 nan 8.190 nan 0.000 0.454 441 T N 0.955 115.519 114.554 0.015 0.000 2.597 441 T HA -0.292 4.059 4.350 0.000 0.000 0.267 441 T C 1.922 176.644 174.700 0.035 0.000 1.053 441 T CA 2.939 65.081 62.100 0.070 0.000 1.165 441 T CB -0.383 68.600 68.868 0.193 0.000 0.863 441 T HN 0.600 nan 8.240 nan 0.000 0.427 442 Q N -0.101 119.638 119.800 -0.102 0.000 2.167 442 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 442 Q C 2.571 178.445 176.000 -0.209 0.000 0.970 442 Q CA 0.905 56.612 55.803 -0.160 0.000 0.855 442 Q CB -0.201 28.330 28.738 -0.345 0.000 0.911 442 Q HN 0.367 nan 8.270 nan 0.000 0.438 443 V N 0.763 120.505 119.914 -0.287 0.000 2.287 443 V HA -0.308 3.813 4.120 0.000 0.000 0.248 443 V C 2.295 178.514 176.094 0.209 0.000 1.053 443 V CA 2.115 64.366 62.300 -0.082 0.000 1.027 443 V CB -0.584 31.243 31.823 0.007 0.000 0.646 443 V HN 0.315 nan 8.190 nan 0.000 0.447 444 R N 0.376 120.984 120.500 0.180 0.000 2.083 444 R HA -0.165 4.175 4.340 0.000 0.000 0.237 444 R C 2.266 178.718 176.300 0.253 0.000 1.137 444 R CA 1.694 57.950 56.100 0.261 0.000 0.951 444 R CB -0.543 29.882 30.300 0.209 0.000 0.851 444 R HN 0.485 nan 8.270 nan 0.000 0.434 445 A N -0.154 122.781 122.820 0.192 0.000 2.076 445 A HA -0.178 4.142 4.320 0.000 0.000 0.220 445 A C 1.855 179.567 177.584 0.214 0.000 1.160 445 A CA 1.191 53.333 52.037 0.176 0.000 0.653 445 A CB -0.636 18.459 19.000 0.159 0.000 0.801 445 A HN 0.563 nan 8.150 nan 0.000 0.455 446 F N -1.450 118.564 119.950 0.107 0.000 2.147 446 F HA -0.021 4.506 4.527 0.000 0.000 0.291 446 F C 2.051 177.900 175.800 0.081 0.000 1.093 446 F CA 1.345 59.418 58.000 0.121 0.000 1.263 446 F CB -0.625 38.492 39.000 0.195 0.000 1.036 446 F HN 0.306 nan 8.300 nan 0.000 0.481 447 Y N 0.315 120.602 120.300 -0.021 0.000 2.315 447 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 447 Y C 1.660 177.391 175.900 -0.282 0.000 1.154 447 Y CA 1.902 59.838 58.100 -0.273 0.000 1.229 447 Y CB -0.252 38.066 38.460 -0.237 0.000 0.980 447 Y HN 0.003 nan 8.280 nan 0.000 0.540 448 V N 0.095 119.907 119.914 -0.171 0.000 2.523 448 V HA -0.173 3.948 4.120 0.000 0.000 0.226 448 V C 1.598 177.569 176.094 -0.204 0.000 1.107 448 V CA 1.691 63.864 62.300 -0.213 0.000 1.121 448 V CB -0.814 31.009 31.823 0.000 0.000 0.753 448 V HN 0.222 nan 8.190 nan 0.000 0.497 449 N N 0.378 119.024 118.700 -0.090 0.000 2.166 449 N HA -0.139 4.602 4.740 0.000 0.000 0.186 449 N C 1.571 177.015 175.510 -0.109 0.000 1.019 449 N CA 1.315 54.320 53.050 -0.074 0.000 0.856 449 N CB -0.380 38.104 38.487 -0.004 0.000 0.993 449 N HN 0.294 nan 8.380 nan 0.000 0.426 450 V N 0.748 120.580 119.914 -0.136 0.000 2.270 450 V HA -0.112 4.008 4.120 0.000 0.000 0.245 450 V C 1.102 177.021 176.094 -0.292 0.000 1.043 450 V CA 1.327 63.522 62.300 -0.175 0.000 1.014 450 V CB -0.498 31.209 31.823 -0.193 0.000 0.645 450 V HN 0.130 nan 8.190 nan 0.000 0.447 451 L N 0.210 121.160 121.223 -0.456 0.000 2.569 451 L HA 0.435 4.775 4.340 0.000 0.000 0.247 451 L C 0.184 176.851 176.870 -0.339 0.000 1.135 451 L CA -0.347 54.241 54.840 -0.421 0.000 0.812 451 L CB 0.399 42.127 42.059 -0.551 0.000 1.431 451 L HN 0.444 nan 8.230 nan 0.000 0.499 452 N N -2.155 116.368 118.700 -0.296 0.000 3.455 452 N HA 0.223 4.964 4.740 0.000 0.000 0.358 452 N C 0.414 175.776 175.510 -0.247 0.000 1.580 452 N CA -0.673 52.230 53.050 -0.244 0.000 0.692 452 N CB 0.066 38.453 38.487 -0.166 0.000 1.978 452 N HN 0.344 nan 8.380 nan 0.000 0.651 453 E N 0.139 120.230 120.200 -0.181 0.000 2.005 453 E HA -0.141 4.210 4.350 0.000 0.000 0.198 453 E C 1.237 177.765 176.600 -0.120 0.000 1.010 453 E CA 1.466 57.775 56.400 -0.152 0.000 0.825 453 E CB -0.453 29.181 29.700 -0.110 0.000 0.769 453 E HN 0.550 nan 8.360 nan 0.000 0.456 454 E N 0.526 120.669 120.200 -0.094 0.000 2.037 454 E HA -0.284 4.066 4.350 0.000 0.000 0.214 454 E C 2.180 178.738 176.600 -0.069 0.000 1.041 454 E CA 1.809 58.170 56.400 -0.065 0.000 0.872 454 E CB -0.692 28.972 29.700 -0.060 0.000 0.785 454 E HN 0.400 nan 8.360 nan 0.000 0.476 455 Q N 0.242 119.980 119.800 -0.103 0.000 2.156 455 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 455 Q C 2.339 178.272 176.000 -0.112 0.000 0.995 455 Q CA 1.858 57.593 55.803 -0.113 0.000 0.877 455 Q CB -0.273 28.361 28.738 -0.173 0.000 0.920 455 Q HN 0.196 nan 8.270 nan 0.000 0.416 456 R N 0.402 120.796 120.500 -0.176 0.000 2.081 456 R HA -0.119 4.222 4.340 0.000 0.000 0.235 456 R C 2.315 178.646 176.300 0.053 0.000 1.131 456 R CA 1.273 57.278 56.100 -0.158 0.000 0.960 456 R CB -0.146 29.938 30.300 -0.359 0.000 0.856 456 R HN 0.160 nan 8.270 nan 0.000 0.436 457 K N 0.787 121.232 120.400 0.074 0.000 1.984 457 K HA -0.195 4.125 4.320 0.000 0.000 0.209 457 K C 2.150 178.805 176.600 0.092 0.000 1.046 457 K CA 1.415 57.831 56.287 0.215 0.000 0.934 457 K CB -0.071 32.505 32.500 0.127 0.000 0.717 457 K HN -0.047 nan 8.250 nan 0.000 0.438 458 R N 0.710 121.236 120.500 0.043 0.000 2.096 458 R HA -0.185 4.156 4.340 0.000 0.000 0.240 458 R C 2.483 178.811 176.300 0.046 0.000 1.139 458 R CA 1.725 57.847 56.100 0.036 0.000 0.952 458 R CB -0.537 29.775 30.300 0.021 0.000 0.854 458 R HN 0.269 nan 8.270 nan 0.000 0.436 459 L N 0.196 121.447 121.223 0.047 0.000 1.956 459 L HA -0.267 4.073 4.340 0.000 0.000 0.216 459 L C 2.129 179.020 176.870 0.034 0.000 1.073 459 L CA 2.027 56.922 54.840 0.092 0.000 0.762 459 L CB -1.037 41.081 42.059 0.098 0.000 0.889 459 L HN 0.294 nan 8.230 nan 0.000 0.433 460 C N -0.193 119.078 119.300 -0.049 0.000 2.401 460 C HA -0.198 4.262 4.460 0.000 0.000 0.276 460 C C 2.605 177.461 174.990 -0.225 0.000 1.233 460 C CA 1.199 60.079 59.018 -0.230 0.000 1.753 460 C CB -1.072 26.313 27.740 -0.592 0.000 2.029 460 C HN 0.675 nan 8.230 nan 0.000 0.478 461 E N 0.910 121.029 120.200 -0.135 0.000 2.021 461 E HA -0.188 4.162 4.350 0.000 0.000 0.200 461 E C 1.997 178.612 176.600 0.025 0.000 1.015 461 E CA 1.582 57.966 56.400 -0.027 0.000 0.824 461 E CB -0.158 29.560 29.700 0.030 0.000 0.762 461 E HN 0.526 nan 8.360 nan 0.000 0.454 462 N N 0.337 119.084 118.700 0.078 0.000 2.037 462 N HA -0.219 4.521 4.740 0.000 0.000 0.196 462 N C 1.938 177.525 175.510 0.128 0.000 1.034 462 N CA 1.380 54.550 53.050 0.200 0.000 0.861 462 N CB -0.449 38.250 38.487 0.353 0.000 1.039 462 N HN 0.208 nan 8.380 nan 0.000 0.427 463 I N 1.127 121.593 120.570 -0.173 0.000 2.076 463 I HA -0.295 3.875 4.170 0.000 0.000 0.237 463 I C 2.405 178.320 176.117 -0.337 0.000 1.059 463 I CA 1.463 62.394 61.300 -0.615 0.000 1.317 463 I CB -0.497 37.129 38.000 -0.623 0.000 1.037 463 I HN 0.087 nan 8.210 nan 0.000 0.398 464 A N 0.975 123.653 122.820 -0.236 0.000 1.917 464 A HA -0.221 4.099 4.320 0.000 0.000 0.219 464 A C 2.432 180.059 177.584 0.072 0.000 1.182 464 A CA 2.200 54.174 52.037 -0.105 0.000 0.633 464 A CB -1.691 17.289 19.000 -0.034 0.000 0.819 464 A HN 0.539 nan 8.150 nan 0.000 0.448 465 G N -1.905 106.951 108.800 0.094 0.000 2.475 465 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 465 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 465 G C 1.559 176.513 174.900 0.090 0.000 1.125 465 G CA 1.359 46.463 45.100 0.007 0.000 0.755 465 G HN 0.810 nan 8.290 nan 0.000 0.565 466 H N -0.547 118.553 119.070 0.051 0.000 2.320 466 H HA 0.097 4.653 4.556 0.000 0.000 0.309 466 H C 2.400 177.740 175.328 0.020 0.000 1.057 466 H CA 0.703 56.857 56.048 0.176 0.000 1.374 466 H CB 0.114 30.192 29.762 0.528 0.000 1.421 466 H HN 0.232 nan 8.280 nan 0.000 0.532 467 L N 2.607 123.590 121.223 -0.400 0.000 2.549 467 L HA -0.111 4.229 4.340 0.000 0.000 0.230 467 L C 2.103 178.683 176.870 -0.483 0.000 1.162 467 L CA 1.299 55.533 54.840 -1.010 0.000 0.834 467 L CB -0.356 40.801 42.059 -1.503 0.000 0.947 467 L HN 0.287 nan 8.230 nan 0.000 0.452 468 K N -1.896 118.381 120.400 -0.204 0.000 2.103 468 K HA -0.089 4.231 4.320 0.000 0.000 0.204 468 K C 1.410 177.972 176.600 -0.063 0.000 1.052 468 K CA 1.390 57.640 56.287 -0.061 0.000 0.945 468 K CB -0.527 32.058 32.500 0.142 0.000 0.722 468 K HN 0.170 nan 8.250 nan 0.000 0.443 469 D N 1.344 121.712 120.400 -0.053 0.000 2.392 469 D HA 0.044 4.685 4.640 0.000 0.000 0.228 469 D C 0.228 176.502 176.300 -0.043 0.000 1.003 469 D CA 0.642 54.629 54.000 -0.021 0.000 0.917 469 D CB 0.114 40.934 40.800 0.033 0.000 0.890 469 D HN 0.459 nan 8.370 nan 0.000 0.532 470 A N -0.026 122.730 122.820 -0.106 0.000 2.256 470 A HA 0.352 4.672 4.320 0.000 0.000 0.318 470 A C 0.391 177.897 177.584 -0.130 0.000 1.103 470 A CA -0.508 51.462 52.037 -0.113 0.000 0.860 470 A CB 0.938 19.840 19.000 -0.163 0.000 1.182 470 A HN -0.026 nan 8.150 nan 0.000 0.501 471 Q N -0.155 119.541 119.800 -0.174 0.000 2.337 471 Q HA 0.134 4.474 4.340 0.000 0.000 0.270 471 Q C 0.613 176.470 176.000 -0.238 0.000 1.002 471 Q CA -0.313 55.383 55.803 -0.178 0.000 0.888 471 Q CB 0.740 29.354 28.738 -0.207 0.000 1.222 471 Q HN 0.635 nan 8.270 nan 0.000 0.400 472 I N 2.458 122.976 120.570 -0.087 0.000 2.113 472 I HA -0.383 3.788 4.170 0.000 0.000 0.242 472 I C 1.863 177.953 176.117 -0.046 0.000 1.064 472 I CA 1.724 62.995 61.300 -0.048 0.000 1.320 472 I CB -0.568 37.448 38.000 0.027 0.000 1.028 472 I HN 0.781 nan 8.210 nan 0.000 0.406 473 F N 0.125 120.077 119.950 0.003 0.000 2.192 473 F HA -0.186 4.341 4.527 0.000 0.000 0.301 473 F C 2.154 177.963 175.800 0.015 0.000 1.079 473 F CA 1.469 59.474 58.000 0.008 0.000 1.303 473 F CB -1.192 37.815 39.000 0.012 0.000 1.024 473 F HN 0.047 nan 8.300 nan 0.000 0.494 474 I N 0.246 120.275 120.570 -0.901 0.000 2.333 474 I HA -0.193 3.977 4.170 0.000 0.000 0.246 474 I C 2.595 178.572 176.117 -0.233 0.000 1.106 474 I CA 1.006 61.940 61.300 -0.610 0.000 1.411 474 I CB -0.541 37.051 38.000 -0.679 0.000 1.082 474 I HN 0.215 nan 8.210 nan 0.000 0.420 475 Q N 0.729 120.390 119.800 -0.231 0.000 2.096 475 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 475 Q C 2.202 178.146 176.000 -0.094 0.000 0.982 475 Q CA 1.492 57.192 55.803 -0.171 0.000 0.850 475 Q CB -0.034 28.611 28.738 -0.155 0.000 0.901 475 Q HN 0.420 nan 8.270 nan 0.000 0.422 476 K N 0.924 121.293 120.400 -0.051 0.000 1.991 476 K HA -0.196 4.124 4.320 0.000 0.000 0.212 476 K C 2.020 178.617 176.600 -0.004 0.000 1.049 476 K CA 1.156 57.438 56.287 -0.010 0.000 0.932 476 K CB -0.370 32.148 32.500 0.030 0.000 0.717 476 K HN 0.110 nan 8.250 nan 0.000 0.441 477 K N 0.696 121.104 120.400 0.013 0.000 2.001 477 K HA -0.256 4.064 4.320 0.000 0.000 0.223 477 K C 2.266 178.849 176.600 -0.029 0.000 1.055 477 K CA 1.990 58.286 56.287 0.015 0.000 0.965 477 K CB -0.362 32.168 32.500 0.050 0.000 0.730 477 K HN 0.227 nan 8.250 nan 0.000 0.449 478 A N 0.371 123.177 122.820 -0.024 0.000 1.915 478 A HA -0.221 4.100 4.320 0.000 0.000 0.220 478 A C 2.303 179.819 177.584 -0.113 0.000 1.198 478 A CA 2.326 54.313 52.037 -0.083 0.000 0.647 478 A CB -0.981 18.041 19.000 0.037 0.000 0.825 478 A HN 0.227 nan 8.150 nan 0.000 0.456 479 V N -0.096 119.832 119.914 0.024 0.000 2.343 479 V HA -0.281 3.839 4.120 0.000 0.000 0.247 479 V C 2.503 178.605 176.094 0.013 0.000 1.051 479 V CA 2.365 64.714 62.300 0.081 0.000 1.036 479 V CB -0.667 31.167 31.823 0.018 0.000 0.654 479 V HN 0.600 nan 8.190 nan 0.000 0.451 480 K N 0.003 120.388 120.400 -0.024 0.000 2.103 480 K HA -0.210 4.110 4.320 0.000 0.000 0.207 480 K C 2.068 178.628 176.600 -0.066 0.000 1.048 480 K CA 1.614 57.883 56.287 -0.029 0.000 0.930 480 K CB -0.163 32.323 32.500 -0.022 0.000 0.716 480 K HN 0.491 nan 8.250 nan 0.000 0.444 481 N N 0.059 118.670 118.700 -0.149 0.000 2.142 481 N HA -0.118 4.622 4.740 0.000 0.000 0.186 481 N C 1.710 177.061 175.510 -0.266 0.000 1.023 481 N CA 1.140 54.048 53.050 -0.238 0.000 0.852 481 N CB -0.324 37.943 38.487 -0.368 0.000 0.998 481 N HN 0.091 nan 8.380 nan 0.000 0.424 482 F N 1.707 121.536 119.950 -0.201 0.000 2.234 482 F HA -0.049 4.478 4.527 0.000 0.000 0.299 482 F C 2.486 178.152 175.800 -0.223 0.000 1.087 482 F CA 0.870 58.634 58.000 -0.393 0.000 1.340 482 F CB -1.059 37.551 39.000 -0.650 0.000 1.031 482 F HN -0.007 nan 8.300 nan 0.000 0.500 483 T N -0.652 113.929 114.554 0.046 0.000 2.915 483 T HA -0.124 4.226 4.350 0.000 0.000 0.269 483 T C 1.777 176.504 174.700 0.044 0.000 1.071 483 T CA 1.066 63.198 62.100 0.054 0.000 1.132 483 T CB -0.163 68.725 68.868 0.033 0.000 0.878 483 T HN 0.265 nan 8.240 nan 0.000 0.479 484 E N 0.834 121.043 120.200 0.015 0.000 2.150 484 E HA -0.056 4.294 4.350 0.000 0.000 0.193 484 E C 2.417 179.044 176.600 0.047 0.000 0.985 484 E CA 0.767 57.174 56.400 0.012 0.000 0.814 484 E CB -0.220 29.471 29.700 -0.016 0.000 0.752 484 E HN 0.370 nan 8.360 nan 0.000 0.466 485 V N -0.334 119.635 119.914 0.091 0.000 2.323 485 V HA -0.122 3.998 4.120 0.000 0.000 0.244 485 V C 0.829 177.066 176.094 0.238 0.000 1.041 485 V CA 1.461 63.867 62.300 0.177 0.000 1.025 485 V CB -0.352 31.650 31.823 0.297 0.000 0.656 485 V HN 0.269 nan 8.190 nan 0.000 0.451 486 H N -1.218 117.931 119.070 0.131 0.000 3.129 486 H HA 0.253 4.809 4.556 0.000 0.000 0.342 486 H C -2.288 173.104 175.328 0.107 0.000 1.092 486 H CA -1.084 55.039 56.048 0.126 0.000 1.310 486 H CB 2.456 32.309 29.762 0.151 0.000 1.932 486 H HN -0.198 nan 8.280 nan 0.000 0.507 487 P HA -0.197 nan 4.420 nan 0.000 0.216 487 P C 0.657 178.123 177.300 0.277 0.000 1.153 487 P CA 1.419 64.603 63.100 0.139 0.000 0.858 487 P CB 0.512 32.233 31.700 0.035 0.000 0.789 488 D N -1.592 119.143 120.400 0.558 0.000 2.117 488 D HA -0.164 4.476 4.640 0.000 0.000 0.198 488 D C 1.991 178.464 176.300 0.288 0.000 0.982 488 D CA 0.834 55.047 54.000 0.355 0.000 0.828 488 D CB -1.008 39.964 40.800 0.286 0.000 0.967 488 D HN 0.091 nan 8.370 nan 0.000 0.464 489 Y N 1.877 122.171 120.300 -0.011 0.000 2.128 489 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 489 Y C 2.350 178.170 175.900 -0.133 0.000 1.154 489 Y CA 1.690 59.590 58.100 -0.333 0.000 1.149 489 Y CB -0.791 37.270 38.460 -0.666 0.000 0.976 489 Y HN -0.040 nan 8.280 nan 0.000 0.505 490 G N -0.908 107.946 108.800 0.091 0.000 2.404 490 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 490 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 490 G C 1.914 176.831 174.900 0.028 0.000 1.189 490 G CA 1.602 46.713 45.100 0.019 0.000 0.789 490 G HN 0.510 nan 8.290 nan 0.000 0.533 491 S N -0.079 115.669 115.700 0.080 0.000 2.359 491 S HA -0.247 4.223 4.470 0.000 0.000 0.224 491 S C 2.024 176.683 174.600 0.099 0.000 1.035 491 S CA 1.737 59.979 58.200 0.070 0.000 1.018 491 S CB -1.079 62.169 63.200 0.078 0.000 0.876 491 S HN 0.650 nan 8.310 nan 0.000 0.448 492 H N 0.971 120.049 119.070 0.014 0.000 2.353 492 H HA -0.062 4.495 4.556 0.000 0.000 0.298 492 H C 2.073 177.369 175.328 -0.053 0.000 1.103 492 H CA 1.656 57.703 56.048 -0.001 0.000 1.293 492 H CB -0.172 29.619 29.762 0.048 0.000 1.372 492 H HN 0.416 nan 8.280 nan 0.000 0.501 493 I N 0.486 121.010 120.570 -0.077 0.000 2.163 493 I HA -0.271 3.899 4.170 0.000 0.000 0.240 493 I C 2.764 178.786 176.117 -0.158 0.000 1.081 493 I CA 0.960 62.122 61.300 -0.231 0.000 1.353 493 I CB -0.245 37.547 38.000 -0.346 0.000 1.054 493 I HN 0.329 nan 8.210 nan 0.000 0.407 494 Q N 0.852 120.596 119.800 -0.094 0.000 2.096 494 Q HA -0.268 4.073 4.340 0.000 0.000 0.208 494 Q C 2.258 178.204 176.000 -0.090 0.000 0.993 494 Q CA 2.477 58.233 55.803 -0.078 0.000 0.862 494 Q CB -0.643 28.074 28.738 -0.035 0.000 0.915 494 Q HN 0.581 nan 8.270 nan 0.000 0.416 495 A N 0.134 122.923 122.820 -0.052 0.000 1.883 495 A HA -0.176 4.145 4.320 0.000 0.000 0.217 495 A C 2.336 179.831 177.584 -0.148 0.000 1.186 495 A CA 1.604 53.606 52.037 -0.058 0.000 0.624 495 A CB -0.881 18.128 19.000 0.014 0.000 0.822 495 A HN 0.420 nan 8.150 nan 0.000 0.444 496 L N -0.622 120.490 121.223 -0.184 0.000 2.083 496 L HA -0.179 4.161 4.340 0.000 0.000 0.209 496 L C 2.591 179.057 176.870 -0.673 0.000 1.083 496 L CA 0.864 55.473 54.840 -0.384 0.000 0.752 496 L CB -0.455 41.440 42.059 -0.274 0.000 0.899 496 L HN 0.403 nan 8.230 nan 0.000 0.433 497 L N -0.613 120.379 121.223 -0.385 0.000 1.976 497 L HA -0.243 4.098 4.340 0.000 0.000 0.209 497 L C 2.252 178.960 176.870 -0.270 0.000 1.071 497 L CA 1.261 55.925 54.840 -0.294 0.000 0.746 497 L CB -0.746 41.212 42.059 -0.169 0.000 0.890 497 L HN 0.275 nan 8.230 nan 0.000 0.432 498 D N 0.061 120.341 120.400 -0.200 0.000 2.203 498 D HA -0.243 4.397 4.640 0.000 0.000 0.199 498 D C 2.031 178.238 176.300 -0.154 0.000 0.997 498 D CA 1.341 55.259 54.000 -0.136 0.000 0.863 498 D CB -0.046 40.694 40.800 -0.101 0.000 0.928 498 D HN 0.180 nan 8.370 nan 0.000 0.458 499 K N -0.345 119.887 120.400 -0.280 0.000 2.001 499 K HA -0.139 4.181 4.320 0.000 0.000 0.208 499 K C 2.011 178.550 176.600 -0.102 0.000 1.048 499 K CA 0.990 57.133 56.287 -0.240 0.000 0.932 499 K CB -0.248 32.026 32.500 -0.377 0.000 0.715 499 K HN 0.082 nan 8.250 nan 0.000 0.437 500 Y N 0.757 121.041 120.300 -0.025 0.000 2.200 500 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 500 Y C 1.958 177.844 175.900 -0.024 0.000 1.137 500 Y CA 0.717 58.802 58.100 -0.024 0.000 1.163 500 Y CB -1.009 37.432 38.460 -0.033 0.000 0.988 500 Y HN 0.149 nan 8.280 nan 0.000 0.518 501 N N 0.400 119.142 118.700 0.071 0.000 2.348 501 N HA -0.058 4.682 4.740 0.000 0.000 0.185 501 N C 0.864 176.388 175.510 0.022 0.000 1.019 501 N CA 0.798 53.867 53.050 0.030 0.000 0.880 501 N CB -0.378 38.101 38.487 -0.013 0.000 0.965 501 N HN 0.322 nan 8.380 nan 0.000 0.437 502 A N 0.000 122.831 122.820 0.018 0.000 2.254 502 A HA 0.000 4.320 4.320 0.000 0.000 0.244 502 A CA 0.000 52.046 52.037 0.015 0.000 0.836 502 A CB 0.000 19.002 19.000 0.004 0.000 0.831 502 A HN 0.000 nan 8.150 nan 0.000 0.486