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 1pr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 E N 4.082 124.140 120.200 -0.236 0.000 2.498 2 E HA 0.121 4.471 4.350 0.000 0.000 0.252 2 E C 0.107 176.165 176.600 -0.904 0.000 1.025 2 E CA 0.412 56.523 56.400 -0.481 0.000 0.938 2 E CB 0.256 29.699 29.700 -0.429 0.000 0.947 2 E HN 0.709 nan 8.360 nan 0.000 0.478 3 L N 4.088 124.935 121.223 -0.627 0.000 2.693 3 L HA 0.216 4.557 4.340 0.000 0.000 0.235 3 L C -0.106 176.563 176.870 -0.335 0.000 1.127 3 L CA -0.432 54.112 54.840 -0.493 0.000 0.914 3 L CB -0.193 41.757 42.059 -0.183 0.000 1.193 3 L HN 0.411 nan 8.230 nan 0.000 0.502 4 F N -0.101 119.850 119.950 0.002 0.000 2.829 4 F HA -0.250 4.277 4.527 0.000 0.000 0.237 4 F C 0.987 176.781 175.800 -0.009 0.000 1.017 4 F CA 0.304 58.301 58.000 -0.005 0.000 0.882 4 F CB -2.228 36.768 39.000 -0.007 0.000 0.795 4 F HN 0.075 nan 8.300 nan 0.000 0.848 5 L N -0.199 121.083 121.223 0.098 0.000 2.463 5 L HA 0.326 4.666 4.340 0.000 0.000 0.219 5 L C 1.902 178.802 176.870 0.049 0.000 1.088 5 L CA 0.474 55.351 54.840 0.061 0.000 0.849 5 L CB -0.262 41.812 42.059 0.024 0.000 1.012 5 L HN 0.501 nan 8.230 nan 0.000 0.468 6 A N 0.347 123.197 122.820 0.050 0.000 2.587 6 A HA 0.297 4.617 4.320 0.000 0.000 0.235 6 A C 1.505 179.104 177.584 0.025 0.000 1.044 6 A CA 0.909 52.962 52.037 0.026 0.000 0.754 6 A CB -0.350 18.667 19.000 0.027 0.000 0.968 6 A HN 0.617 nan 8.150 nan 0.000 0.509 7 G N 1.809 110.613 108.800 0.006 0.000 2.267 7 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 7 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 7 G C 0.473 175.376 174.900 0.006 0.000 0.998 7 G CA 0.624 45.727 45.100 0.004 0.000 0.620 7 G HN 1.127 nan 8.290 nan 0.000 0.529 8 R N 0.110 120.618 120.500 0.013 0.000 2.528 8 R HA 0.649 4.989 4.340 0.000 0.000 0.271 8 R C 0.094 176.398 176.300 0.008 0.000 1.056 8 R CA -0.825 55.281 56.100 0.011 0.000 1.117 8 R CB 0.968 31.278 30.300 0.017 0.000 1.085 8 R HN 0.258 nan 8.270 nan 0.000 0.530 9 R N 1.007 121.510 120.500 0.005 0.000 2.207 9 R HA 0.287 4.627 4.340 0.000 0.000 0.334 9 R C -0.975 175.327 176.300 0.004 0.000 1.013 9 R CA -0.354 55.749 56.100 0.005 0.000 0.858 9 R CB 0.894 31.195 30.300 0.001 0.000 1.094 9 R HN 0.404 nan 8.270 nan 0.000 0.457 10 V N 6.145 126.064 119.914 0.008 0.000 2.513 10 V HA 0.370 4.490 4.120 0.000 0.000 0.299 10 V C -0.216 175.880 176.094 0.004 0.000 1.035 10 V CA -0.945 61.359 62.300 0.007 0.000 0.889 10 V CB 1.679 33.509 31.823 0.011 0.000 0.988 10 V HN 0.673 nan 8.190 nan 0.000 0.440 11 L N 5.052 126.273 121.223 -0.002 0.000 2.295 11 L HA 0.724 5.064 4.340 0.000 0.000 0.285 11 L C -0.936 175.931 176.870 -0.005 0.000 1.035 11 L CA -0.344 54.492 54.840 -0.006 0.000 0.806 11 L CB 1.604 43.655 42.059 -0.014 0.000 1.214 11 L HN 0.506 nan 8.230 nan 0.000 0.426 12 V N 3.158 123.070 119.914 -0.004 0.000 2.444 12 V HA 0.406 4.526 4.120 0.000 0.000 0.294 12 V C 0.184 176.274 176.094 -0.007 0.000 1.022 12 V CA -0.556 61.742 62.300 -0.003 0.000 0.850 12 V CB 1.837 33.661 31.823 0.002 0.000 0.992 12 V HN 0.861 nan 8.190 nan 0.000 0.426 13 T N 0.564 115.113 114.554 -0.009 0.000 2.928 13 T HA 0.604 4.954 4.350 0.000 0.000 0.284 13 T C 0.949 175.645 174.700 -0.007 0.000 1.008 13 T CA 0.228 62.321 62.100 -0.011 0.000 1.057 13 T CB 1.504 70.364 68.868 -0.015 0.000 1.018 13 T HN 1.963 nan 8.240 nan 0.000 0.493 14 G N 0.619 109.415 108.800 -0.007 0.000 2.295 14 G HA2 -0.054 3.906 3.960 0.000 0.000 0.287 14 G HA3 -0.054 3.906 3.960 0.000 0.000 0.287 14 G C 0.795 175.692 174.900 -0.005 0.000 1.055 14 G CA 0.069 45.166 45.100 -0.004 0.000 0.922 14 G HN 1.508 nan 8.290 nan 0.000 0.503 15 A N -0.647 122.168 122.820 -0.008 0.000 2.206 15 A HA 0.483 4.804 4.320 0.000 0.000 0.211 15 A C 2.466 180.043 177.584 -0.012 0.000 1.158 15 A CA 1.758 53.789 52.037 -0.009 0.000 0.761 15 A CB -0.197 18.797 19.000 -0.010 0.000 0.801 15 A HN 1.482 nan 8.150 nan 0.000 0.473 16 G N -0.477 108.316 108.800 -0.012 0.000 2.421 16 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 16 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 16 G C 0.775 175.667 174.900 -0.013 0.000 1.143 16 G CA 0.493 45.585 45.100 -0.014 0.000 0.784 16 G HN 0.497 nan 8.290 nan 0.000 0.541 17 K N -2.017 118.377 120.400 -0.010 0.000 2.439 17 K HA 0.529 4.849 4.320 0.000 0.000 0.260 17 K C 0.755 177.351 176.600 -0.007 0.000 1.032 17 K CA -0.502 55.779 56.287 -0.009 0.000 0.882 17 K CB 1.974 34.469 32.500 -0.008 0.000 1.420 17 K HN 0.176 nan 8.250 nan 0.000 0.455 18 G N 1.096 109.893 108.800 -0.007 0.000 2.634 18 G HA2 -0.356 3.604 3.960 0.000 0.000 0.309 18 G HA3 -0.356 3.604 3.960 0.000 0.000 0.309 18 G C 0.914 175.811 174.900 -0.004 0.000 1.265 18 G CA 0.723 45.821 45.100 -0.005 0.000 0.998 18 G HN 0.597 nan 8.290 nan 0.000 0.551 19 I N 1.773 122.342 120.570 -0.001 0.000 2.286 19 I HA -0.055 4.115 4.170 0.000 0.000 0.248 19 I C 3.085 179.202 176.117 0.001 0.000 1.115 19 I CA 1.792 63.092 61.300 0.000 0.000 1.392 19 I CB -0.704 37.299 38.000 0.004 0.000 1.065 19 I HN 0.614 nan 8.210 nan 0.000 0.418 20 G N 0.414 109.215 108.800 0.001 0.000 2.418 20 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 20 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 20 G C 1.784 176.683 174.900 -0.003 0.000 1.158 20 G CA 0.616 45.717 45.100 0.000 0.000 0.771 20 G HN 0.263 nan 8.290 nan 0.000 0.545 21 R N 0.161 120.657 120.500 -0.006 0.000 2.081 21 R HA -0.037 4.303 4.340 0.000 0.000 0.235 21 R C 2.761 179.055 176.300 -0.009 0.000 1.131 21 R CA 1.511 57.605 56.100 -0.011 0.000 0.960 21 R CB -0.618 29.674 30.300 -0.014 0.000 0.856 21 R HN 0.333 nan 8.270 nan 0.000 0.436 22 G N -1.026 107.770 108.800 -0.008 0.000 2.422 22 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 22 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 22 G C 1.246 176.146 174.900 -0.000 0.000 1.140 22 G CA 1.115 46.211 45.100 -0.007 0.000 0.775 22 G HN 0.331 nan 8.290 nan 0.000 0.545 23 T N 0.878 115.434 114.554 0.003 0.000 2.777 23 T HA -0.086 4.264 4.350 0.000 0.000 0.266 23 T C 2.555 177.266 174.700 0.018 0.000 1.040 23 T CA 1.090 63.196 62.100 0.010 0.000 1.141 23 T CB -0.212 68.662 68.868 0.010 0.000 0.868 23 T HN 0.061 nan 8.240 nan 0.000 0.444 24 V N 1.910 121.832 119.914 0.014 0.000 2.287 24 V HA -0.241 3.879 4.120 0.000 0.000 0.248 24 V C 2.677 178.798 176.094 0.046 0.000 1.053 24 V CA 1.691 64.006 62.300 0.024 0.000 1.027 24 V CB -0.713 31.112 31.823 0.003 0.000 0.646 24 V HN 0.546 nan 8.190 nan 0.000 0.447 25 Q N -0.131 119.685 119.800 0.025 0.000 2.050 25 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 25 Q C 2.466 178.509 176.000 0.072 0.000 0.980 25 Q CA 1.786 57.614 55.803 0.041 0.000 0.840 25 Q CB -0.468 28.275 28.738 0.008 0.000 0.898 25 Q HN 0.667 nan 8.270 nan 0.000 0.424 26 A N 1.216 124.061 122.820 0.041 0.000 1.883 26 A HA -0.178 4.142 4.320 0.000 0.000 0.217 26 A C 2.143 179.752 177.584 0.041 0.000 1.186 26 A CA 1.251 53.307 52.037 0.033 0.000 0.624 26 A CB -0.761 18.248 19.000 0.016 0.000 0.822 26 A HN 0.273 nan 8.150 nan 0.000 0.444 27 L N -1.582 119.671 121.223 0.049 0.000 2.046 27 L HA -0.203 4.137 4.340 0.000 0.000 0.208 27 L C 2.721 179.625 176.870 0.056 0.000 1.077 27 L CA 1.617 56.483 54.840 0.044 0.000 0.747 27 L CB -0.683 41.401 42.059 0.043 0.000 0.896 27 L HN 0.612 nan 8.230 nan 0.000 0.432 28 H N 0.273 119.343 119.070 -0.001 0.000 2.387 28 H HA -0.194 4.362 4.556 0.000 0.000 0.299 28 H C 2.060 177.388 175.328 -0.000 0.000 1.099 28 H CA 1.635 57.682 56.048 -0.001 0.000 1.315 28 H CB 0.371 30.132 29.762 -0.003 0.000 1.380 28 H HN 0.364 nan 8.280 nan 0.000 0.513 29 A N 0.200 123.056 122.820 0.060 0.000 1.969 29 A HA -0.119 4.201 4.320 0.000 0.000 0.218 29 A C 2.439 179.994 177.584 -0.047 0.000 1.169 29 A CA 1.785 53.824 52.037 0.003 0.000 0.635 29 A CB -0.807 18.216 19.000 0.040 0.000 0.810 29 A HN 0.616 nan 8.150 nan 0.000 0.445 30 T N -4.263 110.271 114.554 -0.033 0.000 3.169 30 T HA 0.399 4.749 4.350 0.000 0.000 0.250 30 T C 1.228 175.899 174.700 -0.047 0.000 1.111 30 T CA 1.055 63.136 62.100 -0.031 0.000 1.010 30 T CB -0.212 68.649 68.868 -0.012 0.000 0.984 30 T HN 1.681 nan 8.240 nan 0.000 0.537 31 G N 0.643 109.385 108.800 -0.097 0.000 2.157 31 G HA2 -0.026 3.934 3.960 0.000 0.000 0.248 31 G HA3 -0.026 3.934 3.960 0.000 0.000 0.248 31 G C 0.293 175.153 174.900 -0.067 0.000 0.979 31 G CA -0.132 44.908 45.100 -0.100 0.000 0.650 31 G HN 1.177 nan 8.290 nan 0.000 0.529 32 A N -0.358 122.435 122.820 -0.047 0.000 2.332 32 A HA 0.791 5.111 4.320 0.000 0.000 0.258 32 A C 0.655 178.232 177.584 -0.011 0.000 1.087 32 A CA 0.039 52.067 52.037 -0.015 0.000 0.802 32 A CB 0.388 19.390 19.000 0.005 0.000 1.042 32 A HN 0.506 nan 8.150 nan 0.000 0.489 33 R N 0.106 120.608 120.500 0.004 0.000 2.265 33 R HA 0.506 4.846 4.340 0.000 0.000 0.319 33 R C -1.172 175.146 176.300 0.030 0.000 1.006 33 R CA -0.213 55.898 56.100 0.019 0.000 0.880 33 R CB 1.473 31.779 30.300 0.011 0.000 1.077 33 R HN 0.423 nan 8.270 nan 0.000 0.454 34 V N 4.206 124.151 119.914 0.051 0.000 2.459 34 V HA 0.332 4.452 4.120 0.000 0.000 0.295 34 V C -0.316 175.795 176.094 0.029 0.000 1.029 34 V CA -0.875 61.451 62.300 0.044 0.000 0.874 34 V CB 1.978 33.839 31.823 0.064 0.000 0.985 34 V HN 0.441 nan 8.190 nan 0.000 0.438 35 V N 4.148 124.071 119.914 0.014 0.000 2.350 35 V HA 0.687 4.807 4.120 0.000 0.000 0.276 35 V C 0.471 176.564 176.094 -0.001 0.000 1.028 35 V CA -0.401 61.901 62.300 0.003 0.000 0.860 35 V CB 1.363 33.183 31.823 -0.004 0.000 0.990 35 V HN 0.975 nan 8.190 nan 0.000 0.453 36 A N 5.537 128.355 122.820 -0.004 0.000 2.256 36 A HA 0.773 5.094 4.320 0.000 0.000 0.317 36 A C -0.601 176.976 177.584 -0.012 0.000 1.318 36 A CA -0.447 51.585 52.037 -0.008 0.000 0.894 36 A CB 0.946 19.939 19.000 -0.011 0.000 1.165 36 A HN 0.631 nan 8.150 nan 0.000 0.525 37 V N 2.152 122.058 119.914 -0.014 0.000 2.398 37 V HA 0.767 4.887 4.120 0.000 0.000 0.286 37 V C 0.357 176.442 176.094 -0.014 0.000 1.026 37 V CA -0.133 62.157 62.300 -0.017 0.000 0.868 37 V CB 1.309 33.119 31.823 -0.022 0.000 0.982 37 V HN 0.935 nan 8.190 nan 0.000 0.443 38 S N 2.570 118.262 115.700 -0.014 0.000 2.588 38 S HA 0.459 4.929 4.470 0.000 0.000 0.269 38 S C 0.511 175.105 174.600 -0.010 0.000 1.157 38 S CA -0.663 57.530 58.200 -0.011 0.000 0.824 38 S CB 2.156 65.349 63.200 -0.011 0.000 1.126 38 S HN 0.758 nan 8.310 nan 0.000 0.464 39 R N 0.275 120.770 120.500 -0.008 0.000 2.119 39 R HA 0.128 4.468 4.340 0.000 0.000 0.222 39 R C -0.176 176.121 176.300 -0.006 0.000 1.088 39 R CA 1.035 57.132 56.100 -0.006 0.000 0.984 39 R CB -0.058 30.241 30.300 -0.003 0.000 0.884 39 R HN 0.573 nan 8.270 nan 0.000 0.447 40 T N 0.402 114.951 114.554 -0.007 0.000 2.770 40 T HA 0.065 4.415 4.350 0.000 0.000 0.283 40 T C 0.139 174.834 174.700 -0.009 0.000 0.988 40 T CA -0.535 61.560 62.100 -0.008 0.000 0.957 40 T CB 1.888 70.751 68.868 -0.008 0.000 0.930 40 T HN 0.025 nan 8.240 nan 0.000 0.443 41 Q N 3.615 123.410 119.800 -0.009 0.000 2.096 41 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 41 Q C 2.233 178.227 176.000 -0.011 0.000 0.982 41 Q CA 2.214 58.011 55.803 -0.010 0.000 0.850 41 Q CB -0.474 28.259 28.738 -0.008 0.000 0.901 41 Q HN 0.858 nan 8.270 nan 0.000 0.422 42 A N -0.002 122.811 122.820 -0.010 0.000 2.015 42 A HA -0.141 4.179 4.320 0.000 0.000 0.219 42 A C 1.620 179.196 177.584 -0.014 0.000 1.163 42 A CA 1.498 53.529 52.037 -0.011 0.000 0.646 42 A CB -0.455 18.539 19.000 -0.010 0.000 0.806 42 A HN 0.413 nan 8.150 nan 0.000 0.448 43 D N 0.166 120.557 120.400 -0.014 0.000 2.144 43 D HA -0.084 4.556 4.640 0.000 0.000 0.200 43 D C 1.846 178.134 176.300 -0.020 0.000 0.978 43 D CA 1.011 55.002 54.000 -0.016 0.000 0.833 43 D CB -0.222 40.569 40.800 -0.014 0.000 0.961 43 D HN 0.476 nan 8.370 nan 0.000 0.470 44 L N 0.688 121.900 121.223 -0.018 0.000 2.179 44 L HA -0.080 4.260 4.340 0.000 0.000 0.208 44 L C 1.900 178.756 176.870 -0.024 0.000 1.096 44 L CA 0.662 55.489 54.840 -0.022 0.000 0.779 44 L CB -0.184 41.864 42.059 -0.018 0.000 0.922 44 L HN -0.137 nan 8.230 nan 0.000 0.443 45 D N 0.155 120.543 120.400 -0.020 0.000 2.104 45 D HA -0.183 4.457 4.640 0.000 0.000 0.194 45 D C 2.379 178.664 176.300 -0.025 0.000 0.994 45 D CA 1.986 55.974 54.000 -0.020 0.000 0.830 45 D CB -0.172 40.619 40.800 -0.016 0.000 0.959 45 D HN 0.356 nan 8.370 nan 0.000 0.452 46 S N 0.114 115.799 115.700 -0.025 0.000 2.453 46 S HA -0.075 4.395 4.470 0.000 0.000 0.231 46 S C 1.943 176.519 174.600 -0.040 0.000 1.005 46 S CA 0.181 58.364 58.200 -0.028 0.000 0.949 46 S CB -0.290 62.896 63.200 -0.023 0.000 0.774 46 S HN 0.119 nan 8.310 nan 0.000 0.510 47 L N 2.781 123.978 121.223 -0.043 0.000 2.093 47 L HA 0.067 4.407 4.340 0.000 0.000 0.208 47 L C 2.568 179.388 176.870 -0.083 0.000 1.085 47 L CA 1.662 56.466 54.840 -0.061 0.000 0.755 47 L CB -0.770 41.258 42.059 -0.051 0.000 0.904 47 L HN 0.386 nan 8.230 nan 0.000 0.435 48 V N -2.907 116.969 119.914 -0.063 0.000 2.515 48 V HA -0.170 3.951 4.120 0.000 0.000 0.250 48 V C 2.555 178.608 176.094 -0.068 0.000 1.058 48 V CA 1.512 63.772 62.300 -0.067 0.000 1.064 48 V CB -0.943 30.856 31.823 -0.039 0.000 0.675 48 V HN 0.418 nan 8.190 nan 0.000 0.461 49 R N 0.614 121.081 120.500 -0.054 0.000 2.115 49 R HA -0.055 4.285 4.340 0.000 0.000 0.226 49 R C 2.360 178.627 176.300 -0.056 0.000 1.100 49 R CA 1.839 57.913 56.100 -0.044 0.000 0.980 49 R CB -0.136 30.146 30.300 -0.031 0.000 0.875 49 R HN 0.760 nan 8.270 nan 0.000 0.445 50 E N -1.132 119.023 120.200 -0.076 0.000 2.250 50 E HA -0.008 4.342 4.350 0.000 0.000 0.192 50 E C 0.226 176.731 176.600 -0.159 0.000 0.986 50 E CA 0.341 56.690 56.400 -0.085 0.000 0.849 50 E CB 0.424 30.080 29.700 -0.073 0.000 0.797 50 E HN 0.151 nan 8.360 nan 0.000 0.482 51 C N 2.958 122.100 119.300 -0.263 0.000 3.169 51 C HA 0.353 4.813 4.460 0.000 0.000 0.232 51 C C -2.496 172.224 174.990 -0.450 0.000 1.316 51 C CA -1.903 56.725 59.018 -0.650 0.000 1.545 51 C CB -0.578 26.679 27.740 -0.806 0.000 1.785 51 C HN 0.145 nan 8.230 nan 0.000 0.454 52 P HA 0.304 nan 4.420 nan 0.000 0.266 52 P C 1.022 178.393 177.300 0.118 0.000 1.195 52 P CA 1.651 64.749 63.100 -0.003 0.000 0.768 52 P CB 0.523 32.247 31.700 0.040 0.000 0.838 53 G N 2.178 111.023 108.800 0.074 0.000 2.232 53 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 53 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 53 G C 0.253 175.205 174.900 0.088 0.000 0.996 53 G CA 0.096 45.257 45.100 0.101 0.000 0.626 53 G HN 0.703 nan 8.290 nan 0.000 0.509 54 I N -0.190 120.420 120.570 0.065 0.000 2.836 54 I HA 0.621 4.791 4.170 0.000 0.000 0.285 54 I C 0.057 176.185 176.117 0.018 0.000 1.174 54 I CA -0.406 60.921 61.300 0.045 0.000 1.405 54 I CB 0.561 38.563 38.000 0.004 0.000 1.385 54 I HN 0.169 nan 8.210 nan 0.000 0.594 55 E N 6.267 126.476 120.200 0.015 0.000 2.081 55 E HA 0.362 4.712 4.350 0.000 0.000 0.281 55 E C -2.380 174.218 176.600 -0.004 0.000 0.986 55 E CA -1.888 54.514 56.400 0.004 0.000 0.796 55 E CB 0.642 30.344 29.700 0.003 0.000 1.085 55 E HN 0.509 nan 8.360 nan 0.000 0.398 56 P HA 0.144 nan 4.420 nan 0.000 0.284 56 P C -0.718 176.575 177.300 -0.012 0.000 1.253 56 P CA -0.482 62.610 63.100 -0.012 0.000 0.800 56 P CB 1.239 32.930 31.700 -0.015 0.000 0.961 57 V N 3.213 123.118 119.914 -0.014 0.000 2.443 57 V HA 0.217 4.338 4.120 0.000 0.000 0.293 57 V C -0.061 176.023 176.094 -0.016 0.000 1.021 57 V CA -0.517 61.773 62.300 -0.016 0.000 0.848 57 V CB 1.856 33.667 31.823 -0.020 0.000 0.998 57 V HN 0.719 nan 8.190 nan 0.000 0.424 58 C N 6.443 125.735 119.300 -0.014 0.000 2.255 58 C HA 0.878 5.338 4.460 0.000 0.000 0.326 58 C C -0.271 174.712 174.990 -0.012 0.000 1.258 58 C CA -0.082 58.929 59.018 -0.012 0.000 1.676 58 C CB 0.012 27.746 27.740 -0.010 0.000 2.314 58 C HN 0.850 nan 8.230 nan 0.000 0.509 59 V N 5.974 125.880 119.914 -0.012 0.000 3.167 59 V HA 0.426 4.546 4.120 0.000 0.000 0.293 59 V C -1.408 174.682 176.094 -0.008 0.000 1.379 59 V CA -0.397 61.896 62.300 -0.012 0.000 1.019 59 V CB 2.148 33.959 31.823 -0.021 0.000 1.115 59 V HN 0.851 nan 8.190 nan 0.000 0.442 60 D N 4.273 124.673 120.400 -0.001 0.000 2.339 60 D HA 0.273 4.913 4.640 0.000 0.000 0.241 60 D C 1.033 177.337 176.300 0.007 0.000 1.183 60 D CA 0.004 54.007 54.000 0.006 0.000 0.859 60 D CB 1.432 42.240 40.800 0.015 0.000 1.067 60 D HN 0.572 nan 8.370 nan 0.000 0.484 61 L N 2.989 124.214 121.223 0.003 0.000 2.456 61 L HA 0.015 4.355 4.340 0.000 0.000 0.224 61 L C 2.313 179.201 176.870 0.029 0.000 1.148 61 L CA 0.672 55.511 54.840 -0.001 0.000 0.825 61 L CB 0.063 42.116 42.059 -0.010 0.000 0.937 61 L HN 0.461 nan 8.230 nan 0.000 0.450 62 G N -1.335 107.490 108.800 0.042 0.000 2.776 62 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 62 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 62 G C 0.300 175.261 174.900 0.102 0.000 1.145 62 G CA 0.001 45.144 45.100 0.072 0.000 0.791 62 G HN 0.198 nan 8.290 nan 0.000 0.530 63 D N -0.364 120.089 120.400 0.087 0.000 2.454 63 D HA 0.047 4.687 4.640 0.000 0.000 0.225 63 D C 0.872 177.261 176.300 0.148 0.000 1.081 63 D CA -1.120 52.947 54.000 0.112 0.000 0.864 63 D CB 0.153 40.995 40.800 0.070 0.000 1.040 63 D HN 0.146 nan 8.370 nan 0.000 0.517 64 W N 4.078 125.387 121.300 0.016 0.000 2.333 64 W HA -0.220 4.440 4.660 0.000 0.000 0.316 64 W C 0.842 177.368 176.519 0.011 0.000 1.215 64 W CA 1.422 58.776 57.345 0.015 0.000 1.278 64 W CB 0.160 29.630 29.460 0.018 0.000 1.154 64 W HN 0.441 nan 8.180 nan 0.000 0.486 65 E N 0.494 120.869 120.200 0.291 0.000 2.077 65 E HA -0.130 4.220 4.350 0.000 0.000 0.193 65 E C 2.423 179.052 176.600 0.049 0.000 0.989 65 E CA 2.061 58.565 56.400 0.174 0.000 0.800 65 E CB -0.953 28.846 29.700 0.166 0.000 0.746 65 E HN 0.228 nan 8.360 nan 0.000 0.452 66 A N 0.258 123.103 122.820 0.041 0.000 1.933 66 A HA -0.184 4.136 4.320 0.000 0.000 0.218 66 A C 2.334 179.897 177.584 -0.034 0.000 1.175 66 A CA 1.960 54.001 52.037 0.007 0.000 0.628 66 A CB -0.953 18.056 19.000 0.015 0.000 0.814 66 A HN 0.256 nan 8.150 nan 0.000 0.444 67 T N -0.523 113.990 114.554 -0.068 0.000 2.708 67 T HA -0.159 4.191 4.350 0.000 0.000 0.266 67 T C 1.863 176.466 174.700 -0.163 0.000 1.037 67 T CA 1.487 63.513 62.100 -0.124 0.000 1.146 67 T CB -0.242 68.519 68.868 -0.178 0.000 0.865 67 T HN 0.698 nan 8.240 nan 0.000 0.435 68 E N 0.992 121.061 120.200 -0.218 0.000 2.058 68 E HA -0.209 4.141 4.350 0.000 0.000 0.194 68 E C 2.385 178.929 176.600 -0.094 0.000 0.997 68 E CA 1.144 57.431 56.400 -0.189 0.000 0.801 68 E CB -0.002 29.590 29.700 -0.180 0.000 0.746 68 E HN 0.409 nan 8.360 nan 0.000 0.450 69 R N -0.216 120.249 120.500 -0.058 0.000 2.092 69 R HA -0.056 4.284 4.340 0.000 0.000 0.231 69 R C 2.344 178.623 176.300 -0.036 0.000 1.119 69 R CA 1.047 57.129 56.100 -0.032 0.000 0.970 69 R CB -0.181 30.112 30.300 -0.012 0.000 0.864 69 R HN 0.159 nan 8.270 nan 0.000 0.440 70 A N 0.568 123.361 122.820 -0.045 0.000 1.930 70 A HA 0.001 4.321 4.320 0.000 0.000 0.215 70 A C 1.884 179.440 177.584 -0.047 0.000 1.176 70 A CA 0.921 52.934 52.037 -0.040 0.000 0.632 70 A CB -0.031 18.946 19.000 -0.039 0.000 0.819 70 A HN 0.178 nan 8.150 nan 0.000 0.445 71 L N -1.371 119.812 121.223 -0.067 0.000 2.664 71 L HA 0.163 4.503 4.340 0.000 0.000 0.233 71 L C 2.370 179.201 176.870 -0.064 0.000 1.113 71 L CA 0.450 55.249 54.840 -0.067 0.000 0.896 71 L CB -0.033 41.973 42.059 -0.089 0.000 1.163 71 L HN 0.451 nan 8.230 nan 0.000 0.497 72 G N 0.289 109.052 108.800 -0.063 0.000 2.448 72 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 72 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 72 G C 1.249 176.126 174.900 -0.038 0.000 1.127 72 G CA 1.003 46.071 45.100 -0.054 0.000 0.766 72 G HN 0.450 nan 8.290 nan 0.000 0.552 73 S N -0.400 115.281 115.700 -0.032 0.000 2.506 73 S HA 0.376 4.846 4.470 0.000 0.000 0.245 73 S C 1.019 175.606 174.600 -0.022 0.000 1.088 73 S CA -0.081 58.105 58.200 -0.023 0.000 1.099 73 S CB 1.061 64.250 63.200 -0.019 0.000 0.805 73 S HN 0.047 nan 8.310 nan 0.000 0.461 74 V N 1.032 120.931 119.914 -0.026 0.000 3.471 74 V HA 0.491 4.611 4.120 0.000 0.000 0.258 74 V C 1.164 177.247 176.094 -0.018 0.000 1.192 74 V CA 1.353 63.639 62.300 -0.023 0.000 1.116 74 V CB -0.312 31.495 31.823 -0.028 0.000 0.792 74 V HN 1.025 nan 8.190 nan 0.000 0.459 75 G N 1.176 109.964 108.800 -0.019 0.000 2.526 75 G HA2 -0.105 3.855 3.960 0.000 0.000 0.250 75 G HA3 -0.105 3.855 3.960 0.000 0.000 0.250 75 G C -2.631 172.259 174.900 -0.016 0.000 1.289 75 G CA -0.330 44.761 45.100 -0.015 0.000 0.947 75 G HN 0.330 nan 8.290 nan 0.000 0.517 76 P HA 0.499 nan 4.420 nan 0.000 0.271 76 P C -0.568 176.725 177.300 -0.012 0.000 1.233 76 P CA 0.003 63.095 63.100 -0.013 0.000 0.764 76 P CB 1.349 33.043 31.700 -0.010 0.000 0.825 77 V N 4.123 124.029 119.914 -0.014 0.000 2.483 77 V HA 0.147 4.267 4.120 0.000 0.000 0.297 77 V C 0.705 176.793 176.094 -0.011 0.000 1.027 77 V CA -0.230 62.063 62.300 -0.012 0.000 0.855 77 V CB 1.857 33.670 31.823 -0.017 0.000 0.995 77 V HN 0.482 nan 8.190 nan 0.000 0.424 78 D N 3.609 124.005 120.400 -0.006 0.000 2.277 78 D HA 0.215 4.855 4.640 0.000 0.000 0.209 78 D C 0.187 176.485 176.300 -0.003 0.000 0.970 78 D CA 0.970 54.968 54.000 -0.003 0.000 0.874 78 D CB 0.947 41.748 40.800 0.002 0.000 0.982 78 D HN 0.306 nan 8.370 nan 0.000 0.504 79 L N 0.765 121.986 121.223 -0.002 0.000 2.422 79 L HA 0.468 4.808 4.340 0.000 0.000 0.264 79 L C -1.311 175.557 176.870 -0.004 0.000 0.984 79 L CA -0.997 53.842 54.840 -0.002 0.000 0.819 79 L CB 2.926 44.987 42.059 0.002 0.000 1.330 79 L HN -0.177 nan 8.230 nan 0.000 0.410 80 L N 3.089 124.309 121.223 -0.004 0.000 2.436 80 L HA 0.708 5.048 4.340 0.000 0.000 0.268 80 L C -1.302 175.567 176.870 -0.003 0.000 0.974 80 L CA -0.374 54.462 54.840 -0.006 0.000 0.826 80 L CB 2.200 44.253 42.059 -0.010 0.000 1.291 80 L HN 0.272 nan 8.230 nan 0.000 0.406 81 V N 4.887 124.800 119.914 -0.002 0.000 2.350 81 V HA 0.482 4.602 4.120 0.000 0.000 0.285 81 V C -0.355 175.738 176.094 -0.002 0.000 1.014 81 V CA -0.713 61.588 62.300 0.001 0.000 0.831 81 V CB 1.336 33.161 31.823 0.005 0.000 1.000 81 V HN 0.727 nan 8.190 nan 0.000 0.433 82 N N 4.721 123.421 118.700 -0.001 0.000 2.602 82 N HA 0.147 4.887 4.740 0.000 0.000 0.238 82 N C 0.697 176.207 175.510 -0.001 0.000 1.084 82 N CA 0.025 53.072 53.050 -0.004 0.000 0.952 82 N CB 0.897 39.382 38.487 -0.003 0.000 1.244 82 N HN 0.746 nan 8.380 nan 0.000 0.512 83 N N 1.262 119.962 118.700 -0.000 0.000 2.397 83 N HA 0.006 4.746 4.740 0.000 0.000 0.190 83 N C 0.053 175.567 175.510 0.007 0.000 1.099 83 N CA -0.157 52.896 53.050 0.005 0.000 0.876 83 N CB 0.576 39.066 38.487 0.006 0.000 1.143 83 N HN 0.340 nan 8.380 nan 0.000 0.468 84 A N 1.183 124.003 122.820 0.002 0.000 2.540 84 A HA 0.527 4.847 4.320 0.000 0.000 0.239 84 A C 0.083 177.671 177.584 0.008 0.000 1.061 84 A CA 0.396 52.435 52.037 0.004 0.000 0.758 84 A CB 0.078 19.077 19.000 -0.002 0.000 0.991 84 A HN 0.463 nan 8.150 nan 0.000 0.502 85 A N 1.279 124.112 122.820 0.021 0.000 2.601 85 A HA 0.682 5.002 4.320 0.000 0.000 0.291 85 A C -0.554 177.058 177.584 0.047 0.000 1.075 85 A CA 0.114 52.172 52.037 0.035 0.000 0.671 85 A CB 0.829 19.874 19.000 0.074 0.000 1.277 85 A HN 2.320 nan 8.150 nan 0.000 0.417 86 V N -1.992 117.955 119.914 0.054 0.000 2.680 86 V HA 0.950 5.070 4.120 0.000 0.000 0.309 86 V C -0.025 176.122 176.094 0.088 0.000 1.052 86 V CA -0.240 62.083 62.300 0.039 0.000 0.908 86 V CB 1.441 33.270 31.823 0.010 0.000 1.001 86 V HN 2.181 nan 8.190 nan 0.000 0.431 87 A N 5.885 128.694 122.820 -0.018 0.000 2.399 87 A HA 0.778 5.098 4.320 0.000 0.000 0.327 87 A C -0.508 176.988 177.584 -0.147 0.000 1.367 87 A CA -0.528 51.419 52.037 -0.149 0.000 0.842 87 A CB 0.111 18.836 19.000 -0.458 0.000 1.142 87 A HN 0.966 nan 8.150 nan 0.000 0.495 88 L N 3.926 125.102 121.223 -0.079 0.000 2.272 88 L HA 0.389 4.729 4.340 0.000 0.000 0.284 88 L C -0.687 176.119 176.870 -0.106 0.000 1.045 88 L CA -0.233 54.562 54.840 -0.076 0.000 0.842 88 L CB 0.710 42.757 42.059 -0.021 0.000 1.224 88 L HN 0.526 nan 8.230 nan 0.000 0.430 89 L N 4.571 125.689 121.223 -0.174 0.000 2.265 89 L HA 0.468 4.808 4.340 0.000 0.000 0.288 89 L C -0.264 176.541 176.870 -0.108 0.000 1.058 89 L CA -0.223 54.483 54.840 -0.224 0.000 0.809 89 L CB 1.071 42.912 42.059 -0.363 0.000 1.179 89 L HN 0.664 nan 8.230 nan 0.000 0.429 90 Q N 4.052 123.824 119.800 -0.047 0.000 2.345 90 Q HA 0.431 4.771 4.340 0.000 0.000 0.275 90 Q C -2.608 173.419 176.000 0.045 0.000 1.063 90 Q CA -2.104 53.696 55.803 -0.005 0.000 0.819 90 Q CB 2.664 31.404 28.738 0.004 0.000 1.356 90 Q HN 0.322 nan 8.270 nan 0.000 0.418 91 P HA -0.081 nan 4.420 nan 0.000 0.266 91 P C -0.041 177.335 177.300 0.126 0.000 1.195 91 P CA 0.052 63.213 63.100 0.101 0.000 0.768 91 P CB 0.380 32.123 31.700 0.073 0.000 0.838 92 F N 3.707 123.696 119.950 0.065 0.000 2.087 92 F HA -0.232 4.295 4.527 0.000 0.000 0.299 92 F C 1.612 177.445 175.800 0.054 0.000 1.100 92 F CA 1.799 59.842 58.000 0.070 0.000 1.226 92 F CB -0.668 38.375 39.000 0.072 0.000 0.983 92 F HN 0.170 nan 8.300 nan 0.000 0.479 93 L N -0.378 120.823 121.223 -0.037 0.000 2.551 93 L HA -0.074 4.266 4.340 0.000 0.000 0.228 93 L C 1.446 178.225 176.870 -0.151 0.000 1.153 93 L CA 0.930 55.677 54.840 -0.156 0.000 0.851 93 L CB -0.478 41.593 42.059 0.019 0.000 0.959 93 L HN 0.207 nan 8.230 nan 0.000 0.451 94 E N -1.036 119.103 120.200 -0.102 0.000 2.538 94 E HA 0.100 4.451 4.350 0.000 0.000 0.207 94 E C 0.114 176.669 176.600 -0.074 0.000 1.002 94 E CA -0.275 56.082 56.400 -0.072 0.000 0.952 94 E CB 0.921 30.604 29.700 -0.027 0.000 1.031 94 E HN 0.064 nan 8.360 nan 0.000 0.476 95 V N 2.828 122.673 119.914 -0.115 0.000 2.617 95 V HA -0.048 4.072 4.120 0.000 0.000 0.304 95 V C 0.762 176.830 176.094 -0.043 0.000 1.040 95 V CA 0.596 62.864 62.300 -0.052 0.000 1.149 95 V CB 0.499 32.292 31.823 -0.051 0.000 0.914 95 V HN 0.268 nan 8.190 nan 0.000 0.487 96 T N 2.044 116.604 114.554 0.012 0.000 2.945 96 T HA 0.354 4.704 4.350 0.000 0.000 0.286 96 T C 0.955 175.691 174.700 0.059 0.000 1.025 96 T CA -0.764 61.343 62.100 0.012 0.000 1.039 96 T CB 1.620 70.496 68.868 0.014 0.000 1.068 96 T HN 0.592 nan 8.240 nan 0.000 0.497 97 K N 0.392 120.809 120.400 0.030 0.000 2.044 97 K HA -0.222 4.098 4.320 0.000 0.000 0.210 97 K C 1.731 178.408 176.600 0.128 0.000 1.049 97 K CA 2.030 58.348 56.287 0.052 0.000 0.927 97 K CB -0.209 32.293 32.500 0.004 0.000 0.713 97 K HN 0.690 nan 8.250 nan 0.000 0.443 98 E N 0.204 120.457 120.200 0.089 0.000 2.072 98 E HA -0.123 4.227 4.350 0.000 0.000 0.191 98 E C 1.820 178.489 176.600 0.116 0.000 0.985 98 E CA 1.378 57.833 56.400 0.091 0.000 0.801 98 E CB -0.282 29.451 29.700 0.054 0.000 0.750 98 E HN 0.434 nan 8.360 nan 0.000 0.452 99 A N 0.211 123.098 122.820 0.111 0.000 1.933 99 A HA -0.162 4.158 4.320 0.000 0.000 0.218 99 A C 2.106 179.794 177.584 0.172 0.000 1.175 99 A CA 1.222 53.323 52.037 0.107 0.000 0.628 99 A CB -0.812 18.235 19.000 0.079 0.000 0.814 99 A HN 0.337 nan 8.150 nan 0.000 0.444 100 F N 1.216 121.227 119.950 0.100 0.000 2.051 100 F HA -0.224 4.303 4.527 0.000 0.000 0.296 100 F C 1.910 177.845 175.800 0.225 0.000 1.122 100 F CA 2.281 60.392 58.000 0.185 0.000 1.201 100 F CB -0.177 38.903 39.000 0.133 0.000 0.978 100 F HN 0.229 nan 8.300 nan 0.000 0.472 101 D N 0.059 120.696 120.400 0.395 0.000 2.104 101 D HA -0.208 4.432 4.640 0.000 0.000 0.194 101 D C 2.255 178.646 176.300 0.152 0.000 0.994 101 D CA 1.382 55.552 54.000 0.283 0.000 0.830 101 D CB -0.490 40.439 40.800 0.216 0.000 0.959 101 D HN 0.127 nan 8.370 nan 0.000 0.452 102 R N 0.946 121.512 120.500 0.111 0.000 2.091 102 R HA -0.040 4.300 4.340 0.000 0.000 0.238 102 R C 2.126 178.440 176.300 0.024 0.000 1.136 102 R CA 1.583 57.722 56.100 0.065 0.000 0.959 102 R CB -0.671 29.660 30.300 0.051 0.000 0.856 102 R HN -0.005 nan 8.270 nan 0.000 0.437 103 S N -0.384 115.309 115.700 -0.013 0.000 2.368 103 S HA -0.056 4.414 4.470 0.000 0.000 0.224 103 S C 1.679 176.131 174.600 -0.246 0.000 1.029 103 S CA 1.331 59.455 58.200 -0.128 0.000 0.988 103 S CB -0.341 62.748 63.200 -0.185 0.000 0.838 103 S HN 0.291 nan 8.310 nan 0.000 0.462 104 F N 1.722 121.538 119.950 -0.223 0.000 2.325 104 F HA 0.037 4.565 4.527 0.000 0.000 0.299 104 F C 2.360 178.120 175.800 -0.067 0.000 1.090 104 F CA 0.711 58.589 58.000 -0.203 0.000 1.392 104 F CB -0.198 38.592 39.000 -0.351 0.000 1.053 104 F HN 0.205 nan 8.300 nan 0.000 0.521 105 E N -0.375 119.897 120.200 0.120 0.000 2.106 105 E HA -0.143 4.207 4.350 0.000 0.000 0.192 105 E C 2.237 178.887 176.600 0.083 0.000 0.984 105 E CA 1.344 57.817 56.400 0.121 0.000 0.806 105 E CB -0.118 29.652 29.700 0.116 0.000 0.750 105 E HN 0.190 nan 8.360 nan 0.000 0.458 106 V N 1.497 121.429 119.914 0.030 0.000 2.379 106 V HA -0.131 3.989 4.120 0.000 0.000 0.243 106 V C 1.467 177.549 176.094 -0.020 0.000 1.035 106 V CA 1.417 63.723 62.300 0.010 0.000 1.035 106 V CB -0.334 31.489 31.823 -0.000 0.000 0.673 106 V HN 0.190 nan 8.190 nan 0.000 0.457 107 N N -0.532 118.119 118.700 -0.082 0.000 2.457 107 N HA 0.032 4.772 4.740 0.000 0.000 0.180 107 N C 1.204 176.648 175.510 -0.110 0.000 1.050 107 N CA 0.781 53.754 53.050 -0.129 0.000 0.906 107 N CB 0.510 38.844 38.487 -0.254 0.000 0.968 107 N HN 0.381 nan 8.380 nan 0.000 0.445 108 L N -1.020 120.172 121.223 -0.053 0.000 2.598 108 L HA 0.310 4.650 4.340 0.000 0.000 0.205 108 L C 1.846 178.776 176.870 0.100 0.000 1.054 108 L CA 0.317 55.173 54.840 0.027 0.000 0.934 108 L CB -0.162 41.949 42.059 0.088 0.000 1.704 108 L HN -0.226 nan 8.230 nan 0.000 0.491 109 R N 0.060 120.648 120.500 0.147 0.000 2.096 109 R HA -0.098 4.242 4.340 0.000 0.000 0.235 109 R C 1.955 178.381 176.300 0.210 0.000 1.127 109 R CA 1.529 57.758 56.100 0.216 0.000 0.968 109 R CB -0.170 30.279 30.300 0.249 0.000 0.861 109 R HN 0.467 nan 8.270 nan 0.000 0.440 110 A N 0.063 122.957 122.820 0.124 0.000 1.969 110 A HA -0.078 4.242 4.320 0.000 0.000 0.218 110 A C 2.189 179.782 177.584 0.015 0.000 1.169 110 A CA 1.303 53.370 52.037 0.049 0.000 0.635 110 A CB -0.333 18.681 19.000 0.023 0.000 0.810 110 A HN 0.215 nan 8.150 nan 0.000 0.445 111 V N 0.242 120.175 119.914 0.031 0.000 2.343 111 V HA -0.282 3.838 4.120 0.000 0.000 0.247 111 V C 2.399 178.510 176.094 0.027 0.000 1.051 111 V CA 2.058 64.369 62.300 0.019 0.000 1.036 111 V CB -0.675 31.159 31.823 0.020 0.000 0.654 111 V HN 0.584 nan 8.190 nan 0.000 0.451 112 I N -0.412 120.200 120.570 0.070 0.000 2.142 112 I HA -0.313 3.857 4.170 0.000 0.000 0.240 112 I C 2.671 178.814 176.117 0.044 0.000 1.078 112 I CA 1.977 63.331 61.300 0.090 0.000 1.343 112 I CB -0.388 37.713 38.000 0.168 0.000 1.046 112 I HN 0.369 nan 8.210 nan 0.000 0.405 113 Q N 0.698 120.491 119.800 -0.012 0.000 2.020 113 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 113 Q C 2.337 178.215 176.000 -0.203 0.000 0.982 113 Q CA 2.109 57.754 55.803 -0.263 0.000 0.838 113 Q CB 0.070 28.386 28.738 -0.703 0.000 0.899 113 Q HN 0.345 nan 8.270 nan 0.000 0.423 114 V N 0.414 120.243 119.914 -0.143 0.000 2.358 114 V HA -0.229 3.891 4.120 0.000 0.000 0.246 114 V C 2.295 178.348 176.094 -0.069 0.000 1.047 114 V CA 1.884 64.120 62.300 -0.108 0.000 1.035 114 V CB -0.568 31.209 31.823 -0.078 0.000 0.658 114 V HN 0.329 nan 8.190 nan 0.000 0.452 115 S N -0.541 115.134 115.700 -0.042 0.000 2.383 115 S HA -0.282 4.188 4.470 0.000 0.000 0.229 115 S C 1.996 176.581 174.600 -0.026 0.000 1.030 115 S CA 1.578 59.764 58.200 -0.023 0.000 1.002 115 S CB -0.322 62.877 63.200 -0.002 0.000 0.829 115 S HN 0.665 nan 8.310 nan 0.000 0.467 116 Q N 0.404 120.188 119.800 -0.027 0.000 2.084 116 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 116 Q C 2.143 178.117 176.000 -0.043 0.000 0.978 116 Q CA 1.291 57.080 55.803 -0.022 0.000 0.844 116 Q CB -0.345 28.392 28.738 -0.003 0.000 0.898 116 Q HN 0.521 nan 8.270 nan 0.000 0.426 117 I N -0.219 120.311 120.570 -0.066 0.000 2.226 117 I HA -0.261 3.910 4.170 0.000 0.000 0.245 117 I C 2.149 178.234 176.117 -0.053 0.000 1.100 117 I CA 0.858 62.117 61.300 -0.068 0.000 1.374 117 I CB -0.159 37.785 38.000 -0.093 0.000 1.057 117 I HN 0.044 nan 8.210 nan 0.000 0.413 118 V N 0.792 120.676 119.914 -0.049 0.000 2.358 118 V HA -0.239 3.881 4.120 0.000 0.000 0.246 118 V C 2.651 178.721 176.094 -0.040 0.000 1.047 118 V CA 1.890 64.167 62.300 -0.039 0.000 1.035 118 V CB -0.947 30.857 31.823 -0.032 0.000 0.658 118 V HN 0.477 nan 8.190 nan 0.000 0.452 119 A N -0.039 122.756 122.820 -0.042 0.000 1.898 119 A HA -0.213 4.107 4.320 0.000 0.000 0.216 119 A C 2.362 179.895 177.584 -0.084 0.000 1.181 119 A CA 1.738 53.740 52.037 -0.057 0.000 0.620 119 A CB -0.480 18.490 19.000 -0.050 0.000 0.819 119 A HN 0.490 nan 8.150 nan 0.000 0.442 120 R N -0.842 119.615 120.500 -0.071 0.000 2.091 120 R HA -0.123 4.218 4.340 0.000 0.000 0.238 120 R C 2.381 178.641 176.300 -0.067 0.000 1.136 120 R CA 1.312 57.367 56.100 -0.075 0.000 0.959 120 R CB -0.667 29.603 30.300 -0.050 0.000 0.856 120 R HN 0.537 nan 8.270 nan 0.000 0.437 121 G N 0.731 109.500 108.800 -0.051 0.000 2.418 121 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 121 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 121 G C 1.411 176.288 174.900 -0.039 0.000 1.158 121 G CA 0.422 45.498 45.100 -0.040 0.000 0.771 121 G HN 0.135 nan 8.290 nan 0.000 0.545 122 L N -0.082 121.115 121.223 -0.044 0.000 2.093 122 L HA 0.026 4.366 4.340 0.000 0.000 0.208 122 L C 2.801 179.645 176.870 -0.043 0.000 1.085 122 L CA 0.640 55.459 54.840 -0.036 0.000 0.755 122 L CB -0.240 41.801 42.059 -0.031 0.000 0.904 122 L HN 0.199 nan 8.230 nan 0.000 0.435 123 I N -0.515 120.003 120.570 -0.086 0.000 2.353 123 I HA -0.231 3.939 4.170 0.000 0.000 0.248 123 I C 2.728 178.814 176.117 -0.052 0.000 1.119 123 I CA 0.975 62.207 61.300 -0.113 0.000 1.417 123 I CB -0.357 37.466 38.000 -0.296 0.000 1.078 123 I HN 0.174 nan 8.210 nan 0.000 0.421 124 A N 0.881 123.673 122.820 -0.048 0.000 1.902 124 A HA -0.175 4.145 4.320 0.000 0.000 0.217 124 A C 2.318 179.894 177.584 -0.013 0.000 1.181 124 A CA 1.410 53.432 52.037 -0.025 0.000 0.623 124 A CB -0.493 18.492 19.000 -0.025 0.000 0.818 124 A HN 0.329 nan 8.150 nan 0.000 0.443 125 R N -1.247 119.244 120.500 -0.014 0.000 2.307 125 R HA 0.145 4.485 4.340 0.000 0.000 0.199 125 R C 1.175 177.475 176.300 -0.000 0.000 1.000 125 R CA 0.473 56.569 56.100 -0.007 0.000 1.023 125 R CB -0.235 30.059 30.300 -0.010 0.000 0.908 125 R HN 0.681 nan 8.270 nan 0.000 0.473 126 G N 1.576 110.379 108.800 0.005 0.000 2.273 126 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 126 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 126 G C 0.105 175.016 174.900 0.019 0.000 1.047 126 G CA 0.506 45.618 45.100 0.021 0.000 0.869 126 G HN 0.290 nan 8.290 nan 0.000 0.502 127 V N -3.460 116.462 119.914 0.012 0.000 2.919 127 V HA 0.966 5.087 4.120 0.000 0.000 0.316 127 V C -2.055 174.049 176.094 0.016 0.000 1.077 127 V CA -2.788 59.518 62.300 0.010 0.000 0.977 127 V CB 2.129 33.953 31.823 0.002 0.000 1.039 127 V HN 0.073 nan 8.190 nan 0.000 0.441 128 P HA 0.713 nan 4.420 nan 0.000 0.276 128 P C -0.016 177.292 177.300 0.012 0.000 1.252 128 P CA 0.174 63.286 63.100 0.020 0.000 0.802 128 P CB 1.260 32.969 31.700 0.015 0.000 1.035 129 G N -1.093 107.715 108.800 0.013 0.000 2.682 129 G HA2 0.700 4.660 3.960 0.000 0.000 0.303 129 G HA3 0.700 4.660 3.960 0.000 0.000 0.303 129 G C -2.141 172.761 174.900 0.003 0.000 1.341 129 G CA -0.409 44.695 45.100 0.006 0.000 0.784 129 G HN 0.597 nan 8.290 nan 0.000 0.497 130 A N -0.755 122.064 122.820 -0.002 0.000 2.566 130 A HA 0.771 5.091 4.320 0.000 0.000 0.297 130 A C -1.485 176.096 177.584 -0.005 0.000 1.059 130 A CA -0.450 51.583 52.037 -0.006 0.000 0.691 130 A CB 1.174 20.162 19.000 -0.019 0.000 1.282 130 A HN 0.828 nan 8.150 nan 0.000 0.401 131 I N 1.562 122.130 120.570 -0.002 0.000 2.498 131 I HA 0.521 4.691 4.170 0.000 0.000 0.290 131 I C -0.882 175.237 176.117 0.003 0.000 1.032 131 I CA -1.024 60.276 61.300 0.001 0.000 1.073 131 I CB 2.254 40.257 38.000 0.004 0.000 1.251 131 I HN 0.340 nan 8.210 nan 0.000 0.426 132 V N 5.330 125.247 119.914 0.005 0.000 2.448 132 V HA 0.406 4.526 4.120 0.000 0.000 0.295 132 V C -0.399 175.702 176.094 0.012 0.000 1.025 132 V CA -0.796 61.511 62.300 0.011 0.000 0.859 132 V CB 1.661 33.492 31.823 0.013 0.000 0.988 132 V HN 0.612 nan 8.190 nan 0.000 0.431 133 N N 3.161 121.871 118.700 0.017 0.000 2.426 133 N HA 0.401 5.142 4.740 0.000 0.000 0.275 133 N C -0.544 174.975 175.510 0.015 0.000 1.019 133 N CA -0.333 52.725 53.050 0.013 0.000 0.941 133 N CB 2.159 40.656 38.487 0.015 0.000 1.123 133 N HN 0.401 nan 8.380 nan 0.000 0.486 134 V N 1.603 121.522 119.914 0.009 0.000 2.389 134 V HA 0.167 4.287 4.120 0.000 0.000 0.264 134 V C 1.012 177.109 176.094 0.004 0.000 1.049 134 V CA -0.056 62.250 62.300 0.011 0.000 0.932 134 V CB 0.624 32.454 31.823 0.012 0.000 1.011 134 V HN 0.664 nan 8.190 nan 0.000 0.475 135 S N 3.687 119.393 115.700 0.010 0.000 3.006 135 S HA 0.732 5.202 4.470 0.000 0.000 0.225 135 S C 0.185 174.793 174.600 0.013 0.000 1.097 135 S CA 0.219 58.421 58.200 0.003 0.000 1.260 135 S CB 1.483 64.706 63.200 0.038 0.000 1.085 135 S HN 0.828 nan 8.310 nan 0.000 0.568 136 S N -1.022 114.700 115.700 0.037 0.000 2.565 136 S HA 0.227 4.697 4.470 0.000 0.000 0.274 136 S C 0.224 174.877 174.600 0.089 0.000 1.144 136 S CA 0.075 58.302 58.200 0.045 0.000 0.849 136 S CB 1.036 64.294 63.200 0.097 0.000 1.103 136 S HN 0.770 nan 8.310 nan 0.000 0.455 137 Q N 1.223 121.004 119.800 -0.032 0.000 2.181 137 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 137 Q C 2.002 178.194 176.000 0.319 0.000 0.980 137 Q CA 2.397 58.219 55.803 0.033 0.000 0.862 137 Q CB -0.656 27.899 28.738 -0.304 0.000 0.905 137 Q HN 0.833 nan 8.270 nan 0.000 0.429 138 c N 1.217 119.916 118.600 0.166 0.000 2.511 138 c HA 0.173 4.743 4.570 0.000 0.000 0.277 138 c C 2.703 176.892 174.090 0.165 0.000 1.451 138 c CA 0.417 56.854 56.329 0.179 0.000 1.735 138 c CB -1.479 41.152 42.510 0.202 0.000 1.704 138 c HN 0.689 nan 8.230 nan 0.000 0.571 139 S N 0.057 115.867 115.700 0.183 0.000 2.447 139 S HA -0.122 4.348 4.470 0.000 0.000 0.233 139 S C 1.554 176.207 174.600 0.089 0.000 1.006 139 S CA 1.383 59.653 58.200 0.116 0.000 0.957 139 S CB -0.465 62.815 63.200 0.134 0.000 0.773 139 S HN 0.882 nan 8.310 nan 0.000 0.507 140 Q N -0.460 119.407 119.800 0.112 0.000 2.113 140 Q HA 0.349 4.689 4.340 0.000 0.000 0.225 140 Q C -0.650 175.333 176.000 -0.028 0.000 0.786 140 Q CA -0.267 55.481 55.803 -0.091 0.000 0.989 140 Q CB 0.974 29.419 28.738 -0.490 0.000 1.174 140 Q HN 0.223 nan 8.270 nan 0.000 0.470 141 R N 0.650 121.231 120.500 0.135 0.000 2.514 141 R HA 0.580 4.920 4.340 0.000 0.000 0.296 141 R C -0.924 175.475 176.300 0.165 0.000 1.012 141 R CA -0.472 55.735 56.100 0.178 0.000 0.897 141 R CB 1.589 32.117 30.300 0.381 0.000 1.184 141 R HN 0.062 nan 8.270 nan 0.000 0.440 142 A N 2.437 125.334 122.820 0.128 0.000 2.445 142 A HA 0.480 4.800 4.320 0.000 0.000 0.242 142 A C -0.063 177.595 177.584 0.123 0.000 1.075 142 A CA -0.158 51.951 52.037 0.120 0.000 0.777 142 A CB 0.567 19.623 19.000 0.093 0.000 1.013 142 A HN 0.385 nan 8.150 nan 0.000 0.493 143 V N 1.876 121.853 119.914 0.105 0.000 2.638 143 V HA 0.310 4.430 4.120 0.000 0.000 0.306 143 V C 0.330 176.506 176.094 0.137 0.000 1.052 143 V CA -0.694 61.639 62.300 0.056 0.000 0.885 143 V CB 1.829 33.547 31.823 -0.174 0.000 0.999 143 V HN 0.995 nan 8.190 nan 0.000 0.424 144 T N 4.701 119.349 114.554 0.157 0.000 2.923 144 T HA 0.045 4.396 4.350 0.000 0.000 0.304 144 T C 0.941 175.820 174.700 0.299 0.000 1.044 144 T CA 0.787 63.002 62.100 0.190 0.000 1.141 144 T CB -0.204 68.750 68.868 0.143 0.000 1.023 144 T HN 0.896 nan 8.240 nan 0.000 0.533 145 N N 0.484 119.328 118.700 0.240 0.000 2.909 145 N HA -0.168 4.572 4.740 0.000 0.000 0.242 145 N C -0.144 175.453 175.510 0.145 0.000 0.975 145 N CA 1.055 54.207 53.050 0.170 0.000 0.921 145 N CB -1.306 37.227 38.487 0.077 0.000 1.112 145 N HN 0.773 nan 8.380 nan 0.000 0.581 146 H N -0.991 118.157 119.070 0.130 0.000 2.469 146 H HA 0.318 4.874 4.556 0.000 0.000 0.286 146 H C 1.490 176.945 175.328 0.213 0.000 1.106 146 H CA 0.413 56.568 56.048 0.177 0.000 1.055 146 H CB 0.340 30.235 29.762 0.222 0.000 1.618 146 H HN 0.338 nan 8.280 nan 0.000 0.559 147 S N -0.936 114.940 115.700 0.294 0.000 2.353 147 S HA -0.172 4.298 4.470 0.000 0.000 0.222 147 S C 2.089 176.857 174.600 0.280 0.000 1.035 147 S CA 1.462 59.837 58.200 0.292 0.000 1.025 147 S CB -0.732 62.691 63.200 0.372 0.000 0.902 147 S HN 0.183 nan 8.310 nan 0.000 0.440 148 V N 0.866 120.938 119.914 0.264 0.000 2.270 148 V HA -0.119 4.001 4.120 0.000 0.000 0.245 148 V C 2.301 178.451 176.094 0.093 0.000 1.043 148 V CA 2.029 64.463 62.300 0.224 0.000 1.014 148 V CB -1.116 30.825 31.823 0.196 0.000 0.645 148 V HN 0.594 nan 8.190 nan 0.000 0.447 149 Y N 0.491 120.789 120.300 -0.002 0.000 2.128 149 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 149 Y C 2.602 178.509 175.900 0.012 0.000 1.154 149 Y CA 2.031 60.110 58.100 -0.036 0.000 1.149 149 Y CB -0.720 37.742 38.460 0.004 0.000 0.976 149 Y HN 0.249 nan 8.280 nan 0.000 0.505 150 c N -0.484 118.201 118.600 0.142 0.000 2.425 150 c HA -0.156 4.414 4.570 0.000 0.000 0.277 150 c C 2.921 177.005 174.090 -0.010 0.000 1.280 150 c CA 1.509 57.870 56.329 0.053 0.000 1.744 150 c CB -1.373 41.248 42.510 0.186 0.000 1.989 150 c HN 0.636 nan 8.230 nan 0.000 0.491 151 S N 0.812 116.545 115.700 0.055 0.000 2.383 151 S HA -0.167 4.303 4.470 0.000 0.000 0.227 151 S C 2.066 176.667 174.600 0.002 0.000 1.026 151 S CA 1.971 60.242 58.200 0.120 0.000 0.981 151 S CB -0.598 62.793 63.200 0.319 0.000 0.818 151 S HN 0.905 nan 8.310 nan 0.000 0.472 152 T N 0.448 114.793 114.554 -0.348 0.000 2.833 152 T HA 0.002 4.352 4.350 0.000 0.000 0.269 152 T C 1.657 176.164 174.700 -0.321 0.000 1.054 152 T CA 0.823 62.546 62.100 -0.628 0.000 1.135 152 T CB -0.159 68.164 68.868 -0.908 0.000 0.869 152 T HN 0.110 nan 8.240 nan 0.000 0.466 153 K N 1.164 121.376 120.400 -0.313 0.000 2.167 153 K HA 0.215 4.536 4.320 0.000 0.000 0.203 153 K C 2.657 179.214 176.600 -0.071 0.000 1.052 153 K CA 1.118 57.277 56.287 -0.214 0.000 0.956 153 K CB -1.076 31.261 32.500 -0.272 0.000 0.735 153 K HN 0.529 nan 8.250 nan 0.000 0.451 154 G N 1.315 110.094 108.800 -0.034 0.000 2.422 154 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 154 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 154 G C 1.683 176.605 174.900 0.035 0.000 1.146 154 G CA 1.098 46.208 45.100 0.017 0.000 0.769 154 G HN 0.353 nan 8.290 nan 0.000 0.547 155 A N 0.318 123.172 122.820 0.057 0.000 1.930 155 A HA 0.093 4.413 4.320 0.000 0.000 0.217 155 A C 2.323 179.939 177.584 0.053 0.000 1.175 155 A CA 1.584 53.677 52.037 0.093 0.000 0.627 155 A CB -0.368 18.756 19.000 0.206 0.000 0.815 155 A HN 0.417 nan 8.150 nan 0.000 0.443 156 L N 0.102 121.331 121.223 0.010 0.000 2.046 156 L HA -0.146 4.194 4.340 0.000 0.000 0.208 156 L C 1.646 178.530 176.870 0.023 0.000 1.077 156 L CA 2.443 57.285 54.840 0.004 0.000 0.747 156 L CB -0.683 41.353 42.059 -0.038 0.000 0.896 156 L HN 0.312 nan 8.230 nan 0.000 0.432 157 D N -0.824 119.593 120.400 0.028 0.000 2.104 157 D HA -0.248 4.392 4.640 0.000 0.000 0.194 157 D C 2.126 178.449 176.300 0.038 0.000 0.994 157 D CA 1.671 55.696 54.000 0.043 0.000 0.830 157 D CB -0.183 40.646 40.800 0.048 0.000 0.959 157 D HN 0.284 nan 8.370 nan 0.000 0.452 158 M N 0.109 119.731 119.600 0.035 0.000 2.175 158 M HA -0.014 4.466 4.480 0.000 0.000 0.264 158 M C 1.782 178.106 176.300 0.039 0.000 1.063 158 M CA 0.790 56.111 55.300 0.035 0.000 1.119 158 M CB -0.451 32.171 32.600 0.036 0.000 1.377 158 M HN 0.067 nan 8.290 nan 0.000 0.415 159 L N -0.479 120.770 121.223 0.044 0.000 2.042 159 L HA -0.169 4.171 4.340 0.000 0.000 0.210 159 L C 1.981 178.875 176.870 0.041 0.000 1.076 159 L CA 2.153 57.021 54.840 0.046 0.000 0.749 159 L CB -1.308 40.782 42.059 0.052 0.000 0.893 159 L HN 0.339 nan 8.230 nan 0.000 0.432 160 T N -0.256 114.320 114.554 0.038 0.000 2.699 160 T HA -0.247 4.103 4.350 0.000 0.000 0.268 160 T C 1.896 176.618 174.700 0.036 0.000 1.036 160 T CA 2.030 64.152 62.100 0.036 0.000 1.147 160 T CB -0.191 68.701 68.868 0.040 0.000 0.862 160 T HN 0.396 nan 8.240 nan 0.000 0.446 161 K N 0.298 120.719 120.400 0.036 0.000 2.062 161 K HA 0.000 4.320 4.320 0.000 0.000 0.205 161 K C 2.343 178.962 176.600 0.031 0.000 1.051 161 K CA 0.920 57.226 56.287 0.032 0.000 0.941 161 K CB -0.227 32.290 32.500 0.029 0.000 0.719 161 K HN 0.189 nan 8.250 nan 0.000 0.440 162 V N 1.515 121.450 119.914 0.034 0.000 2.453 162 V HA -0.217 3.903 4.120 0.000 0.000 0.247 162 V C 2.228 178.345 176.094 0.038 0.000 1.048 162 V CA 1.489 63.809 62.300 0.034 0.000 1.049 162 V CB -0.445 31.400 31.823 0.036 0.000 0.672 162 V HN 0.309 nan 8.190 nan 0.000 0.457 163 M N 0.359 119.982 119.600 0.039 0.000 2.080 163 M HA -0.190 4.290 4.480 0.000 0.000 0.260 163 M C 2.473 178.798 176.300 0.041 0.000 1.068 163 M CA 2.311 57.636 55.300 0.041 0.000 1.109 163 M CB -0.651 31.971 32.600 0.037 0.000 1.342 163 M HN 0.402 nan 8.290 nan 0.000 0.405 164 A N 0.315 123.157 122.820 0.036 0.000 1.917 164 A HA -0.207 4.113 4.320 0.000 0.000 0.219 164 A C 2.095 179.698 177.584 0.032 0.000 1.182 164 A CA 1.755 53.811 52.037 0.033 0.000 0.633 164 A CB -0.898 18.120 19.000 0.029 0.000 0.819 164 A HN 0.469 nan 8.150 nan 0.000 0.448 165 L N -0.037 121.205 121.223 0.031 0.000 2.005 165 L HA -0.122 4.218 4.340 0.000 0.000 0.207 165 L C 2.164 179.053 176.870 0.031 0.000 1.072 165 L CA 2.523 57.379 54.840 0.027 0.000 0.744 165 L CB -0.735 41.339 42.059 0.025 0.000 0.895 165 L HN 0.509 nan 8.230 nan 0.000 0.433 166 E N -0.689 119.538 120.200 0.044 0.000 2.208 166 E HA -0.113 4.237 4.350 0.000 0.000 0.193 166 E C 2.055 178.714 176.600 0.099 0.000 0.988 166 E CA 1.105 57.541 56.400 0.061 0.000 0.828 166 E CB -0.061 29.678 29.700 0.064 0.000 0.763 166 E HN 0.526 nan 8.360 nan 0.000 0.478 167 L N -0.303 120.978 121.223 0.095 0.000 2.585 167 L HA 0.177 4.517 4.340 0.000 0.000 0.226 167 L C 2.314 179.249 176.870 0.108 0.000 1.113 167 L CA 0.068 54.995 54.840 0.146 0.000 0.876 167 L CB -0.055 42.063 42.059 0.098 0.000 1.072 167 L HN 0.129 nan 8.230 nan 0.000 0.468 168 G N 2.045 110.876 108.800 0.052 0.000 2.513 168 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 168 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 168 G C -0.602 174.293 174.900 -0.008 0.000 1.160 168 G CA 0.866 45.980 45.100 0.022 0.000 0.767 168 G HN 0.317 nan 8.290 nan 0.000 0.571 169 P HA -0.036 nan 4.420 nan 0.000 0.222 169 P C 1.081 178.253 177.300 -0.213 0.000 1.147 169 P CA 0.827 63.834 63.100 -0.155 0.000 0.790 169 P CB 0.020 31.575 31.700 -0.241 0.000 0.780 170 H N -0.624 118.448 119.070 0.004 0.000 2.526 170 H HA 0.215 4.771 4.556 0.000 0.000 0.274 170 H C 0.452 175.781 175.328 0.001 0.000 0.999 170 H CA 0.256 56.305 56.048 0.003 0.000 1.157 170 H CB -0.032 29.732 29.762 0.004 0.000 1.407 170 H HN 0.113 nan 8.280 nan 0.000 0.568 171 K N 0.344 120.791 120.400 0.079 0.000 3.129 171 K HA -0.162 4.158 4.320 0.000 0.000 0.273 171 K C -0.529 176.101 176.600 0.049 0.000 1.123 171 K CA 0.454 56.770 56.287 0.048 0.000 0.800 171 K CB -1.727 30.795 32.500 0.037 0.000 1.238 171 K HN 0.295 nan 8.250 nan 0.000 0.492 172 I N 1.423 122.031 120.570 0.063 0.000 2.362 172 I HA 0.239 4.409 4.170 0.000 0.000 0.289 172 I C 0.502 176.638 176.117 0.031 0.000 0.994 172 I CA -0.638 60.687 61.300 0.042 0.000 1.158 172 I CB 1.382 39.410 38.000 0.047 0.000 1.315 172 I HN -0.013 nan 8.210 nan 0.000 0.451 173 R N 4.912 125.421 120.500 0.014 0.000 2.457 173 R HA 0.734 5.074 4.340 0.000 0.000 0.284 173 R C -1.122 175.183 176.300 0.008 0.000 1.024 173 R CA -0.786 55.319 56.100 0.007 0.000 1.025 173 R CB 1.934 32.228 30.300 -0.010 0.000 1.063 173 R HN 0.327 nan 8.270 nan 0.000 0.493 174 V N 3.075 122.997 119.914 0.013 0.000 2.524 174 V HA 0.369 4.489 4.120 0.000 0.000 0.297 174 V C -0.523 175.584 176.094 0.021 0.000 1.035 174 V CA -0.931 61.379 62.300 0.017 0.000 0.867 174 V CB 1.581 33.418 31.823 0.024 0.000 1.004 174 V HN 0.790 nan 8.190 nan 0.000 0.426 175 N N 1.949 120.662 118.700 0.021 0.000 2.509 175 N HA 0.858 5.598 4.740 0.000 0.000 0.280 175 N C -0.759 174.775 175.510 0.040 0.000 1.306 175 N CA -0.454 52.616 53.050 0.034 0.000 0.782 175 N CB 2.826 41.332 38.487 0.032 0.000 1.493 175 N HN 0.772 nan 8.380 nan 0.000 0.498 176 A N 0.293 123.146 122.820 0.056 0.000 2.374 176 A HA 0.693 5.013 4.320 0.000 0.000 0.317 176 A C -0.394 177.227 177.584 0.062 0.000 1.094 176 A CA -0.630 51.441 52.037 0.057 0.000 0.765 176 A CB 0.914 19.956 19.000 0.069 0.000 1.268 176 A HN 0.368 nan 8.150 nan 0.000 0.438 177 V N -0.387 119.553 119.914 0.043 0.000 2.581 177 V HA 0.696 4.816 4.120 0.000 0.000 0.303 177 V C -0.768 175.325 176.094 -0.002 0.000 1.041 177 V CA -0.933 61.381 62.300 0.024 0.000 0.907 177 V CB 1.515 33.349 31.823 0.018 0.000 0.994 177 V HN 0.731 nan 8.190 nan 0.000 0.442 178 N N 4.104 122.765 118.700 -0.064 0.000 2.804 178 N HA 0.504 5.244 4.740 0.000 0.000 0.251 178 N C -3.051 172.312 175.510 -0.245 0.000 1.250 178 N CA -1.108 51.867 53.050 -0.126 0.000 0.820 178 N CB 1.555 39.954 38.487 -0.147 0.000 1.156 178 N HN 0.528 nan 8.380 nan 0.000 0.512 179 P HA 0.134 nan 4.420 nan 0.000 0.277 179 P C 0.567 177.733 177.300 -0.223 0.000 1.240 179 P CA -0.319 62.678 63.100 -0.172 0.000 0.798 179 P CB 0.946 32.590 31.700 -0.093 0.000 0.979 180 T N 0.726 115.127 114.554 -0.256 0.000 2.773 180 T HA 0.131 4.481 4.350 0.000 0.000 0.337 180 T C 0.155 174.660 174.700 -0.326 0.000 1.086 180 T CA -0.500 61.406 62.100 -0.323 0.000 0.998 180 T CB 0.109 68.820 68.868 -0.262 0.000 1.281 180 T HN 0.043 nan 8.240 nan 0.000 0.525 181 V N 1.816 121.415 119.914 -0.524 0.000 2.694 181 V HA 0.214 4.334 4.120 0.000 0.000 0.306 181 V C 0.051 175.902 176.094 -0.406 0.000 1.054 181 V CA 0.171 62.057 62.300 -0.690 0.000 1.161 181 V CB 0.737 31.664 31.823 -1.493 0.000 0.916 181 V HN 0.580 nan 8.190 nan 0.000 0.490 182 V N 6.163 125.923 119.914 -0.257 0.000 2.656 182 V HA 0.354 4.475 4.120 0.000 0.000 0.307 182 V C 0.257 176.300 176.094 -0.084 0.000 1.051 182 V CA -0.786 61.448 62.300 -0.111 0.000 0.893 182 V CB 2.047 33.843 31.823 -0.046 0.000 0.999 182 V HN 0.737 nan 8.190 nan 0.000 0.426 183 M N 3.750 123.334 119.600 -0.027 0.000 3.376 183 M HA 0.147 4.627 4.480 0.000 0.000 0.218 183 M C 0.948 177.251 176.300 0.005 0.000 1.295 183 M CA 0.031 55.328 55.300 -0.005 0.000 1.386 183 M CB -0.835 31.790 32.600 0.041 0.000 1.205 183 M HN 0.991 nan 8.290 nan 0.000 0.496 184 T N -2.431 112.120 114.554 -0.004 0.000 2.715 184 T HA 0.180 4.530 4.350 0.000 0.000 0.320 184 T C 1.542 176.243 174.700 0.001 0.000 1.046 184 T CA 0.049 62.149 62.100 -0.001 0.000 0.983 184 T CB 0.412 69.278 68.868 -0.004 0.000 1.183 184 T HN 0.456 nan 8.240 nan 0.000 0.522 185 S N 0.101 115.798 115.700 -0.004 0.000 2.387 185 S HA -0.208 4.262 4.470 0.000 0.000 0.230 185 S C 2.093 176.683 174.600 -0.015 0.000 1.035 185 S CA 1.548 59.743 58.200 -0.009 0.000 1.014 185 S CB -0.824 62.368 63.200 -0.013 0.000 0.836 185 S HN 0.670 nan 8.310 nan 0.000 0.466 186 M N 1.857 121.449 119.600 -0.013 0.000 2.117 186 M HA -0.032 4.448 4.480 0.000 0.000 0.262 186 M C 2.160 178.466 176.300 0.011 0.000 1.065 186 M CA 1.781 57.068 55.300 -0.021 0.000 1.114 186 M CB -0.563 32.027 32.600 -0.018 0.000 1.361 186 M HN 0.464 nan 8.290 nan 0.000 0.408 187 G N -0.980 107.844 108.800 0.039 0.000 2.408 187 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 187 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 187 G C 1.253 176.227 174.900 0.125 0.000 1.156 187 G CA 0.263 45.440 45.100 0.128 0.000 0.793 187 G HN 0.452 nan 8.290 nan 0.000 0.535 188 Q N 0.113 119.939 119.800 0.042 0.000 2.224 188 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 188 Q C 2.701 178.693 176.000 -0.014 0.000 0.970 188 Q CA 1.207 57.026 55.803 0.028 0.000 0.865 188 Q CB -0.173 28.575 28.738 0.016 0.000 0.922 188 Q HN 0.447 nan 8.270 nan 0.000 0.445 189 A N -0.921 121.869 122.820 -0.050 0.000 2.119 189 A HA -0.090 4.231 4.320 0.000 0.000 0.217 189 A C 1.780 179.258 177.584 -0.177 0.000 1.153 189 A CA 1.618 53.598 52.037 -0.096 0.000 0.692 189 A CB -0.075 18.865 19.000 -0.100 0.000 0.799 189 A HN 0.332 nan 8.150 nan 0.000 0.458 190 T N -2.821 111.563 114.554 -0.285 0.000 3.085 190 T HA 0.017 4.368 4.350 0.000 0.000 0.241 190 T C 0.919 175.242 174.700 -0.628 0.000 0.988 190 T CA 0.421 62.153 62.100 -0.613 0.000 1.117 190 T CB -0.186 67.995 68.868 -1.145 0.000 0.978 190 T HN 0.684 nan 8.240 nan 0.000 0.454 191 W N 2.592 123.842 121.300 -0.083 0.000 3.223 191 W HA 0.305 4.965 4.660 0.000 0.000 0.389 191 W C 1.978 178.479 176.519 -0.029 0.000 1.118 191 W CA -0.353 56.937 57.345 -0.092 0.000 1.902 191 W CB -0.192 29.120 29.460 -0.247 0.000 1.094 191 W HN 0.245 nan 8.180 nan 0.000 0.666 192 S N -1.277 114.482 115.700 0.097 0.000 2.446 192 S HA -0.103 4.367 4.470 0.000 0.000 0.225 192 S C 0.677 175.331 174.600 0.090 0.000 1.016 192 S CA 0.271 58.524 58.200 0.089 0.000 0.943 192 S CB -0.240 62.983 63.200 0.038 0.000 0.786 192 S HN 0.158 nan 8.310 nan 0.000 0.508 193 D N 3.469 123.915 120.400 0.076 0.000 2.450 193 D HA 0.166 4.806 4.640 0.000 0.000 0.247 193 D C -1.685 174.693 176.300 0.131 0.000 1.162 193 D CA -2.008 52.051 54.000 0.099 0.000 0.879 193 D CB 1.133 42.000 40.800 0.112 0.000 1.163 193 D HN -0.002 nan 8.370 nan 0.000 0.472 194 P HA -0.163 nan 4.420 nan 0.000 0.217 194 P C 1.249 178.631 177.300 0.137 0.000 1.150 194 P CA 1.126 64.302 63.100 0.126 0.000 0.832 194 P CB -0.185 31.578 31.700 0.104 0.000 0.787 195 H N 0.142 119.264 119.070 0.087 0.000 2.491 195 H HA -0.025 4.531 4.556 0.000 0.000 0.290 195 H C 1.471 176.876 175.328 0.129 0.000 1.050 195 H CA 1.082 57.183 56.048 0.089 0.000 1.309 195 H CB 0.068 29.869 29.762 0.065 0.000 1.392 195 H HN -0.094 nan 8.280 nan 0.000 0.554 196 K N 1.114 121.403 120.400 -0.185 0.000 1.991 196 K HA 0.033 4.353 4.320 0.000 0.000 0.207 196 K C 2.463 179.158 176.600 0.157 0.000 1.045 196 K CA 1.202 57.426 56.287 -0.105 0.000 0.937 196 K CB -0.831 31.714 32.500 0.074 0.000 0.720 196 K HN 0.351 nan 8.250 nan 0.000 0.438 197 A N 1.571 124.557 122.820 0.275 0.000 2.024 197 A HA -0.215 4.105 4.320 0.000 0.000 0.220 197 A C 2.135 179.862 177.584 0.238 0.000 1.164 197 A CA 2.084 54.378 52.037 0.429 0.000 0.643 197 A CB -0.320 18.971 19.000 0.484 0.000 0.806 197 A HN 0.277 nan 8.150 nan 0.000 0.451 198 K N -0.444 120.015 120.400 0.098 0.000 2.026 198 K HA -0.090 4.231 4.320 0.000 0.000 0.208 198 K C 1.968 178.591 176.600 0.039 0.000 1.048 198 K CA 2.231 58.541 56.287 0.038 0.000 0.929 198 K CB -0.887 31.634 32.500 0.035 0.000 0.713 198 K HN 0.325 nan 8.250 nan 0.000 0.439 199 T N 0.646 115.212 114.554 0.021 0.000 2.699 199 T HA -0.209 4.141 4.350 0.000 0.000 0.268 199 T C 1.760 176.529 174.700 0.114 0.000 1.036 199 T CA 1.996 64.131 62.100 0.059 0.000 1.147 199 T CB -0.250 68.647 68.868 0.048 0.000 0.862 199 T HN 0.304 nan 8.240 nan 0.000 0.446 200 M N 0.056 119.742 119.600 0.142 0.000 2.287 200 M HA 0.132 4.612 4.480 0.000 0.000 0.266 200 M C 1.735 178.125 176.300 0.151 0.000 1.079 200 M CA 0.901 56.300 55.300 0.164 0.000 1.146 200 M CB -0.192 32.410 32.600 0.003 0.000 1.374 200 M HN 0.061 nan 8.290 nan 0.000 0.435 201 L N 1.134 122.386 121.223 0.049 0.000 2.079 201 L HA -0.214 4.126 4.340 0.000 0.000 0.210 201 L C 1.837 178.677 176.870 -0.051 0.000 1.081 201 L CA 1.752 56.520 54.840 -0.121 0.000 0.752 201 L CB -1.640 40.274 42.059 -0.242 0.000 0.896 201 L HN 0.404 nan 8.230 nan 0.000 0.433 202 N N -0.292 118.405 118.700 -0.004 0.000 2.453 202 N HA -0.120 4.620 4.740 0.000 0.000 0.183 202 N C 1.470 176.981 175.510 0.001 0.000 1.041 202 N CA 0.637 53.684 53.050 -0.005 0.000 0.900 202 N CB -0.104 38.389 38.487 0.009 0.000 0.961 202 N HN 0.392 nan 8.380 nan 0.000 0.443 203 R N 0.029 120.556 120.500 0.045 0.000 2.359 203 R HA 0.321 4.661 4.340 0.000 0.000 0.231 203 R C -0.078 176.230 176.300 0.014 0.000 0.913 203 R CA 0.001 56.094 56.100 -0.011 0.000 1.075 203 R CB 0.498 30.781 30.300 -0.028 0.000 1.087 203 R HN 0.097 nan 8.270 nan 0.000 0.515 204 I N 1.370 121.976 120.570 0.061 0.000 2.359 204 I HA 0.210 4.380 4.170 0.000 0.000 0.284 204 I C -1.783 174.321 176.117 -0.022 0.000 1.018 204 I CA -2.450 58.882 61.300 0.054 0.000 1.173 204 I CB 1.979 40.013 38.000 0.056 0.000 1.326 204 I HN -0.252 nan 8.210 nan 0.000 0.462 205 P HA -0.169 nan 4.420 nan 0.000 0.217 205 P C 1.433 178.702 177.300 -0.051 0.000 1.151 205 P CA 1.441 64.516 63.100 -0.041 0.000 0.849 205 P CB 0.226 31.905 31.700 -0.036 0.000 0.787 206 L N -2.584 118.603 121.223 -0.061 0.000 2.599 206 L HA 0.191 4.531 4.340 0.000 0.000 0.230 206 L C 1.208 178.023 176.870 -0.091 0.000 1.141 206 L CA 0.433 55.228 54.840 -0.075 0.000 0.877 206 L CB -1.130 40.874 42.059 -0.091 0.000 1.009 206 L HN 0.108 nan 8.230 nan 0.000 0.447 207 G N 2.046 110.786 108.800 -0.100 0.000 2.323 207 G HA2 -0.316 3.644 3.960 0.000 0.000 0.292 207 G HA3 -0.316 3.644 3.960 0.000 0.000 0.292 207 G C 0.090 174.872 174.900 -0.197 0.000 1.040 207 G CA 1.070 46.091 45.100 -0.133 0.000 0.942 207 G HN 0.595 nan 8.290 nan 0.000 0.506 208 K N -2.043 118.216 120.400 -0.235 0.000 2.615 208 K HA 0.756 5.076 4.320 0.000 0.000 0.291 208 K C -0.816 175.612 176.600 -0.288 0.000 1.017 208 K CA -1.422 54.679 56.287 -0.310 0.000 0.882 208 K CB 0.815 33.221 32.500 -0.158 0.000 1.522 208 K HN -0.034 nan 8.250 nan 0.000 0.412 209 F N 1.021 120.923 119.950 -0.079 0.000 2.370 209 F HA 0.588 5.116 4.527 0.000 0.000 0.319 209 F C 0.824 176.580 175.800 -0.072 0.000 1.129 209 F CA -0.552 57.384 58.000 -0.108 0.000 1.109 209 F CB 1.134 40.068 39.000 -0.110 0.000 1.262 209 F HN 0.754 nan 8.300 nan 0.000 0.534 210 A N 0.946 123.856 122.820 0.149 0.000 2.388 210 A HA 0.441 4.761 4.320 0.000 0.000 0.257 210 A C -0.071 177.638 177.584 0.208 0.000 1.095 210 A CA -0.605 51.508 52.037 0.127 0.000 0.791 210 A CB 0.022 19.040 19.000 0.030 0.000 1.029 210 A HN 0.606 nan 8.150 nan 0.000 0.489 211 E N 1.541 121.971 120.200 0.383 0.000 2.283 211 E HA 0.245 4.595 4.350 0.000 0.000 0.271 211 E C 1.320 177.943 176.600 0.039 0.000 1.031 211 E CA -0.698 55.776 56.400 0.122 0.000 0.868 211 E CB 1.130 30.795 29.700 -0.059 0.000 1.094 211 E HN 0.284 nan 8.360 nan 0.000 0.401 212 V N 1.655 121.562 119.914 -0.011 0.000 2.317 212 V HA -0.332 3.788 4.120 0.000 0.000 0.251 212 V C 2.374 178.436 176.094 -0.053 0.000 1.065 212 V CA 2.631 64.918 62.300 -0.021 0.000 1.049 212 V CB -0.658 31.151 31.823 -0.023 0.000 0.651 212 V HN 0.813 nan 8.190 nan 0.000 0.450 213 E N -0.646 119.473 120.200 -0.134 0.000 2.153 213 E HA -0.280 4.070 4.350 0.000 0.000 0.194 213 E C 2.053 178.560 176.600 -0.155 0.000 0.988 213 E CA 1.605 57.908 56.400 -0.162 0.000 0.811 213 E CB -0.370 29.199 29.700 -0.219 0.000 0.746 213 E HN 0.747 nan 8.360 nan 0.000 0.466 214 H N 0.363 119.423 119.070 -0.017 0.000 2.387 214 H HA -0.073 4.483 4.556 0.000 0.000 0.299 214 H C 2.380 177.694 175.328 -0.024 0.000 1.090 214 H CA 1.642 57.675 56.048 -0.026 0.000 1.332 214 H CB -0.093 29.649 29.762 -0.034 0.000 1.386 214 H HN 0.157 nan 8.280 nan 0.000 0.516 215 V N 0.574 120.543 119.914 0.090 0.000 2.379 215 V HA -0.161 3.959 4.120 0.000 0.000 0.245 215 V C 2.826 178.940 176.094 0.034 0.000 1.044 215 V CA 1.026 63.353 62.300 0.046 0.000 1.036 215 V CB -0.636 31.202 31.823 0.025 0.000 0.664 215 V HN 0.154 nan 8.190 nan 0.000 0.453 216 V N 0.767 120.692 119.914 0.018 0.000 2.332 216 V HA -0.256 3.865 4.120 0.000 0.000 0.248 216 V C 2.414 178.526 176.094 0.029 0.000 1.055 216 V CA 2.114 64.424 62.300 0.016 0.000 1.038 216 V CB -0.907 30.916 31.823 -0.000 0.000 0.651 216 V HN 0.548 nan 8.190 nan 0.000 0.450 217 N N 0.560 119.276 118.700 0.026 0.000 2.094 217 N HA -0.170 4.570 4.740 0.000 0.000 0.191 217 N C 1.860 177.417 175.510 0.078 0.000 1.023 217 N CA 1.827 54.901 53.050 0.039 0.000 0.857 217 N CB -0.508 37.995 38.487 0.026 0.000 1.013 217 N HN 0.517 nan 8.380 nan 0.000 0.426 218 A N 0.726 123.591 122.820 0.076 0.000 1.930 218 A HA -0.017 4.303 4.320 0.000 0.000 0.217 218 A C 2.363 180.028 177.584 0.134 0.000 1.175 218 A CA 0.769 52.873 52.037 0.112 0.000 0.627 218 A CB -0.540 18.501 19.000 0.069 0.000 0.815 218 A HN 0.221 nan 8.150 nan 0.000 0.443 219 I N -0.329 120.289 120.570 0.080 0.000 2.226 219 I HA -0.250 3.920 4.170 0.000 0.000 0.245 219 I C 2.348 178.499 176.117 0.057 0.000 1.100 219 I CA 1.051 62.386 61.300 0.059 0.000 1.374 219 I CB -0.275 37.746 38.000 0.035 0.000 1.057 219 I HN 0.287 nan 8.210 nan 0.000 0.413 220 L N -0.374 120.888 121.223 0.065 0.000 2.046 220 L HA -0.241 4.099 4.340 0.000 0.000 0.208 220 L C 2.557 179.471 176.870 0.072 0.000 1.077 220 L CA 1.476 56.348 54.840 0.053 0.000 0.747 220 L CB -0.599 41.489 42.059 0.048 0.000 0.896 220 L HN 0.243 nan 8.230 nan 0.000 0.432 221 F N 0.531 120.472 119.950 -0.015 0.000 2.102 221 F HA -0.219 4.308 4.527 0.000 0.000 0.298 221 F C 2.201 177.997 175.800 -0.007 0.000 1.105 221 F CA 1.463 59.453 58.000 -0.018 0.000 1.239 221 F CB -0.032 38.960 39.000 -0.014 0.000 0.991 221 F HN -0.126 nan 8.300 nan 0.000 0.474 222 L N 0.029 121.178 121.223 -0.122 0.000 2.275 222 L HA -0.177 4.163 4.340 0.000 0.000 0.215 222 L C 2.195 178.974 176.870 -0.151 0.000 1.119 222 L CA 0.701 55.431 54.840 -0.184 0.000 0.790 222 L CB -0.469 41.588 42.059 -0.004 0.000 0.919 222 L HN 0.308 nan 8.230 nan 0.000 0.443 223 L N -0.983 120.183 121.223 -0.094 0.000 2.270 223 L HA -0.000 4.340 4.340 0.000 0.000 0.210 223 L C 1.615 178.438 176.870 -0.079 0.000 1.104 223 L CA -0.008 54.794 54.840 -0.062 0.000 0.804 223 L CB -0.111 41.934 42.059 -0.024 0.000 0.937 223 L HN 0.287 nan 8.230 nan 0.000 0.450 224 S N -1.382 114.243 115.700 -0.124 0.000 2.603 224 S HA 0.032 4.502 4.470 0.000 0.000 0.268 224 S C 0.672 175.196 174.600 -0.128 0.000 1.317 224 S CA -0.685 57.452 58.200 -0.105 0.000 1.012 224 S CB 1.006 64.131 63.200 -0.125 0.000 0.926 224 S HN 0.102 nan 8.310 nan 0.000 0.539 225 D N 0.546 120.935 120.400 -0.018 0.000 2.378 225 D HA 0.015 4.655 4.640 0.000 0.000 0.227 225 D C 1.494 177.781 176.300 -0.023 0.000 1.012 225 D CA 0.196 54.204 54.000 0.014 0.000 0.905 225 D CB -0.014 40.865 40.800 0.132 0.000 0.895 225 D HN 0.364 nan 8.370 nan 0.000 0.532 226 R N 0.689 121.133 120.500 -0.094 0.000 2.152 226 R HA -0.049 4.291 4.340 0.000 0.000 0.232 226 R C 1.647 177.821 176.300 -0.211 0.000 1.117 226 R CA 0.501 56.546 56.100 -0.090 0.000 0.981 226 R CB -0.749 29.532 30.300 -0.032 0.000 0.870 226 R HN 0.156 nan 8.270 nan 0.000 0.451 227 S N -1.255 114.174 115.700 -0.452 0.000 2.537 227 S HA 0.221 4.691 4.470 0.000 0.000 0.246 227 S C 1.465 175.956 174.600 -0.180 0.000 1.036 227 S CA -0.090 57.841 58.200 -0.448 0.000 1.041 227 S CB 0.638 63.319 63.200 -0.865 0.000 0.799 227 S HN 0.262 nan 8.310 nan 0.000 0.456 228 G N 1.747 110.490 108.800 -0.095 0.000 2.485 228 G HA2 -0.124 3.836 3.960 0.000 0.000 0.221 228 G HA3 -0.124 3.836 3.960 0.000 0.000 0.221 228 G C 1.084 175.973 174.900 -0.018 0.000 1.115 228 G CA 0.597 45.672 45.100 -0.041 0.000 0.751 228 G HN 0.532 nan 8.290 nan 0.000 0.567 229 M N 1.190 120.786 119.600 -0.006 0.000 2.475 229 M HA 0.209 4.689 4.480 0.000 0.000 0.283 229 M C -0.197 176.111 176.300 0.014 0.000 1.165 229 M CA 0.285 55.590 55.300 0.009 0.000 0.976 229 M CB 0.205 32.818 32.600 0.021 0.000 1.428 229 M HN -0.137 nan 8.290 nan 0.000 0.495 230 T N 0.520 115.074 114.554 -0.000 0.000 2.772 230 T HA 0.444 4.794 4.350 0.000 0.000 0.288 230 T C -0.162 174.542 174.700 0.006 0.000 0.994 230 T CA -0.055 62.054 62.100 0.015 0.000 0.951 230 T CB 1.710 70.595 68.868 0.028 0.000 0.933 230 T HN 0.122 nan 8.240 nan 0.000 0.447 231 T N 1.368 115.934 114.554 0.020 0.000 2.923 231 T HA 0.556 4.906 4.350 0.000 0.000 0.311 231 T C 0.793 175.511 174.700 0.030 0.000 1.183 231 T CA 0.623 62.734 62.100 0.019 0.000 1.020 231 T CB 1.007 69.883 68.868 0.015 0.000 1.165 231 T HN 0.915 nan 8.240 nan 0.000 0.482 232 G N 2.265 111.085 108.800 0.032 0.000 2.143 232 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 232 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 232 G C 0.275 175.203 174.900 0.048 0.000 0.981 232 G CA 0.762 45.885 45.100 0.037 0.000 0.665 232 G HN 1.537 nan 8.290 nan 0.000 0.528 233 S N -0.646 115.088 115.700 0.057 0.000 2.713 233 S HA 0.792 5.262 4.470 0.000 0.000 0.283 233 S C 0.153 174.812 174.600 0.097 0.000 1.161 233 S CA 0.536 58.783 58.200 0.078 0.000 0.999 233 S CB 1.949 65.201 63.200 0.086 0.000 1.039 233 S HN 1.450 nan 8.310 nan 0.000 0.548 234 T N 0.041 114.677 114.554 0.137 0.000 2.977 234 T HA 0.455 4.805 4.350 0.000 0.000 0.346 234 T C -0.491 174.335 174.700 0.210 0.000 1.140 234 T CA -0.582 61.633 62.100 0.191 0.000 1.040 234 T CB 0.067 69.106 68.868 0.286 0.000 1.046 234 T HN 0.666 nan 8.240 nan 0.000 0.494 235 L N 5.912 127.211 121.223 0.128 0.000 2.325 235 L HA 0.410 4.750 4.340 0.000 0.000 0.284 235 L C -2.188 174.667 176.870 -0.024 0.000 1.089 235 L CA -2.264 52.626 54.840 0.083 0.000 0.836 235 L CB 0.963 43.074 42.059 0.086 0.000 1.184 235 L HN 0.384 nan 8.230 nan 0.000 0.444 236 P HA 0.036 nan 4.420 nan 0.000 0.276 236 P C -0.608 176.541 177.300 -0.252 0.000 1.235 236 P CA -0.108 62.758 63.100 -0.390 0.000 0.772 236 P CB 1.474 32.886 31.700 -0.480 0.000 0.871 237 V N 3.568 123.316 119.914 -0.277 0.000 2.592 237 V HA 0.109 4.229 4.120 0.000 0.000 0.278 237 V C 0.478 176.434 176.094 -0.229 0.000 1.087 237 V CA -0.104 62.081 62.300 -0.191 0.000 1.282 237 V CB -0.204 31.554 31.823 -0.108 0.000 1.543 237 V HN 0.557 nan 8.190 nan 0.000 0.606 238 E N 0.049 120.085 120.200 -0.273 0.000 2.887 238 E HA 0.380 4.730 4.350 0.000 0.000 0.206 238 E C 1.276 177.800 176.600 -0.128 0.000 0.983 238 E CA 0.026 56.277 56.400 -0.248 0.000 1.141 238 E CB 0.426 29.885 29.700 -0.401 0.000 1.061 238 E HN 0.397 nan 8.360 nan 0.000 0.468 239 G N 0.520 109.241 108.800 -0.131 0.000 2.233 239 G HA2 -0.164 3.796 3.960 0.000 0.000 0.270 239 G HA3 -0.164 3.796 3.960 0.000 0.000 0.270 239 G C 1.095 175.969 174.900 -0.043 0.000 1.011 239 G CA 0.633 45.676 45.100 -0.094 0.000 0.762 239 G HN 1.456 nan 8.290 nan 0.000 0.511 240 G N -1.944 106.838 108.800 -0.029 0.000 2.141 240 G HA2 -0.186 3.774 3.960 0.000 0.000 0.231 240 G HA3 -0.186 3.774 3.960 0.000 0.000 0.231 240 G C 0.937 175.876 174.900 0.064 0.000 0.984 240 G CA 0.836 45.943 45.100 0.011 0.000 0.660 240 G HN 1.369 nan 8.290 nan 0.000 0.525 241 F N 0.292 120.206 119.950 -0.060 0.000 2.115 241 F HA -0.063 4.464 4.527 0.000 0.000 0.300 241 F C 2.205 178.096 175.800 0.152 0.000 1.092 241 F CA 2.723 60.724 58.000 0.000 0.000 1.245 241 F CB -0.064 38.898 39.000 -0.065 0.000 0.995 241 F HN 0.306 nan 8.300 nan 0.000 0.481 242 W N 0.093 121.468 121.300 0.126 0.000 2.519 242 W HA 0.092 4.752 4.660 0.000 0.000 0.266 242 W C 2.459 178.953 176.519 -0.042 0.000 1.253 242 W CA 1.008 58.387 57.345 0.058 0.000 1.274 242 W CB -1.515 27.999 29.460 0.090 0.000 1.114 242 W HN 0.120 nan 8.180 nan 0.000 0.596 243 A N -0.565 122.350 122.820 0.159 0.000 2.066 243 A HA 0.005 4.325 4.320 0.000 0.000 0.218 243 A C 1.121 178.697 177.584 -0.013 0.000 1.157 243 A CA 1.374 53.449 52.037 0.063 0.000 0.670 243 A CB -0.798 18.226 19.000 0.041 0.000 0.804 243 A HN 0.173 nan 8.150 nan 0.000 0.453 244 C N 0.000 119.253 119.300 -0.079 0.000 2.653 244 C HA 0.000 4.460 4.460 0.000 0.000 0.325 244 C CA 0.000 58.953 59.018 -0.109 0.000 1.963 244 C CB 0.000 27.675 27.740 -0.108 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568