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 2vw6_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADKLPHTKVT LVAPPQVHPH EQATKSGPKV VEFTMTIEEK KMVIDDKGTT DATA SEQUENCE LQAMTFNGSM PGPTLVVHEG DYVQLTLVNP ATNAMPHNVD FHGATGALGG DATA SEQUENCE AKLTNVNPGE QATLRFKADR SGTFVYHCAP EGMVPWHVVS GMSGTLMVLP DATA SEQUENCE RDGLKDPQGK PLHYDRAYTI GEFDLYIPKG PDGKYKDYAT LAESYGDTVQ DATA SEQUENCE VMRTLTPSHI VFNGKVGALT GANALTAKVG ETVLLIHSQA NRDTRPHLIG DATA SEQUENCE GHGDWVWETG KFANPPQRDL ETWFIRGGSA GAALYTFKQP GVYAYLNHNL DATA SEQUENCE IEAFELGAAG HIKVEGKWND DLMKQIKAPA PIP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.392 177.584 -0.320 0.000 1.274 3 A CA 0.000 51.654 52.037 -0.638 0.000 0.836 3 A CB 0.000 18.284 19.000 -1.193 0.000 0.831 4 D N 0.690 120.981 120.400 -0.182 0.000 2.348 4 D HA 0.025 4.670 4.640 0.009 0.000 0.216 4 D C 1.404 177.677 176.300 -0.044 0.000 0.970 4 D CA 0.827 54.779 54.000 -0.080 0.000 0.889 4 D CB 0.098 40.859 40.800 -0.065 0.000 0.912 4 D HN 0.567 nan 8.370 nan 0.000 0.524 5 K N -0.221 120.146 120.400 -0.055 0.000 2.400 5 K HA 0.143 4.468 4.320 0.009 0.000 0.194 5 K C 0.724 177.317 176.600 -0.012 0.000 1.033 5 K CA 0.050 56.320 56.287 -0.029 0.000 1.021 5 K CB 0.671 33.156 32.500 -0.025 0.000 0.808 5 K HN 0.080 nan 8.250 nan 0.000 0.505 6 L N 2.041 123.254 121.223 -0.017 0.000 2.379 6 L HA 0.273 4.618 4.340 0.009 0.000 0.269 6 L C -2.238 174.676 176.870 0.074 0.000 1.084 6 L CA -2.409 52.430 54.840 -0.001 0.000 0.802 6 L CB 0.423 42.452 42.059 -0.052 0.000 1.175 6 L HN -0.158 nan 8.230 nan 0.000 0.448 7 P HA 0.137 nan 4.420 nan 0.000 0.271 7 P C -1.201 176.178 177.300 0.132 0.000 1.218 7 P CA -0.087 63.072 63.100 0.098 0.000 0.780 7 P CB 0.411 32.130 31.700 0.032 0.000 0.901 8 H N -0.481 118.553 119.070 -0.061 0.000 2.479 8 H HA 0.603 5.165 4.556 0.009 0.000 0.335 8 H C 0.314 175.595 175.328 -0.078 0.000 1.142 8 H CA -0.111 55.892 56.048 -0.074 0.000 1.234 8 H CB 0.778 30.491 29.762 -0.081 0.000 1.503 8 H HN 0.321 nan 8.280 nan 0.000 0.510 9 T N -0.937 113.601 114.554 -0.026 0.000 2.893 9 T HA 0.628 4.984 4.350 0.009 0.000 0.291 9 T C -0.570 174.040 174.700 -0.150 0.000 1.028 9 T CA -1.157 60.900 62.100 -0.071 0.000 0.995 9 T CB 1.688 70.510 68.868 -0.078 0.000 1.051 9 T HN 0.250 nan 8.240 nan 0.000 0.470 10 K N 1.358 121.665 120.400 -0.154 0.000 2.244 10 K HA 0.717 5.043 4.320 0.009 0.000 0.260 10 K C -0.549 175.884 176.600 -0.278 0.000 0.951 10 K CA -0.853 55.301 56.287 -0.222 0.000 0.826 10 K CB 1.880 34.300 32.500 -0.133 0.000 1.108 10 K HN 0.671 nan 8.250 nan 0.000 0.433 11 V N 2.321 121.956 119.914 -0.465 0.000 2.459 11 V HA 0.385 4.510 4.120 0.009 0.000 0.295 11 V C 0.149 176.070 176.094 -0.288 0.000 1.029 11 V CA -0.667 61.356 62.300 -0.462 0.000 0.874 11 V CB 2.115 33.446 31.823 -0.820 0.000 0.985 11 V HN 0.961 nan 8.190 nan 0.000 0.438 12 T N 6.679 121.136 114.554 -0.162 0.000 2.728 12 T HA 0.499 4.855 4.350 0.009 0.000 0.296 12 T C 0.034 174.734 174.700 0.000 0.000 0.940 12 T CA -0.153 61.917 62.100 -0.051 0.000 1.013 12 T CB 0.237 69.098 68.868 -0.010 0.000 0.912 12 T HN 0.324 nan 8.240 nan 0.000 0.484 13 L N 3.624 124.892 121.223 0.075 0.000 2.452 13 L HA 0.547 4.892 4.340 0.009 0.000 0.267 13 L C 0.545 177.513 176.870 0.162 0.000 1.188 13 L CA -0.577 54.363 54.840 0.168 0.000 0.821 13 L CB 0.572 42.750 42.059 0.198 0.000 1.102 13 L HN 0.426 nan 8.230 nan 0.000 0.470 14 V N -0.289 119.747 119.914 0.204 0.000 2.864 14 V HA 0.854 4.979 4.120 0.009 0.000 0.314 14 V C 0.007 176.188 176.094 0.145 0.000 1.073 14 V CA -0.934 61.461 62.300 0.159 0.000 0.956 14 V CB 1.651 33.571 31.823 0.161 0.000 1.023 14 V HN 0.826 nan 8.190 nan 0.000 0.435 15 A N 3.969 126.859 122.820 0.117 0.000 2.425 15 A HA 0.722 5.047 4.320 0.009 0.000 0.249 15 A C -2.261 175.388 177.584 0.108 0.000 1.084 15 A CA -1.276 50.824 52.037 0.104 0.000 0.781 15 A CB -0.556 18.493 19.000 0.081 0.000 1.019 15 A HN 0.855 nan 8.150 nan 0.000 0.490 16 P HA 0.066 nan 4.420 nan 0.000 0.267 16 P C -1.864 175.493 177.300 0.095 0.000 1.201 16 P CA -0.625 62.535 63.100 0.100 0.000 0.775 16 P CB 0.163 31.914 31.700 0.085 0.000 0.854 17 P HA 0.012 nan 4.420 nan 0.000 0.255 17 P C -0.117 177.327 177.300 0.239 0.000 1.248 17 P CA 0.565 63.754 63.100 0.147 0.000 0.807 17 P CB 0.426 32.190 31.700 0.106 0.000 1.150 18 Q N 0.165 120.082 119.800 0.196 0.000 2.396 18 Q HA 0.335 4.681 4.340 0.009 0.000 0.221 18 Q C 0.009 176.079 176.000 0.116 0.000 1.025 18 Q CA -0.333 55.566 55.803 0.160 0.000 0.946 18 Q CB 0.959 29.779 28.738 0.137 0.000 1.224 18 Q HN -0.083 nan 8.270 nan 0.000 0.539 19 V N 1.096 121.060 119.914 0.083 0.000 2.656 19 V HA 0.170 4.295 4.120 0.009 0.000 0.307 19 V C 0.041 176.198 176.094 0.105 0.000 1.051 19 V CA -0.991 61.345 62.300 0.061 0.000 0.893 19 V CB 1.635 33.466 31.823 0.013 0.000 0.999 19 V HN 0.872 nan 8.190 nan 0.000 0.426 20 H N 3.088 122.266 119.070 0.180 0.000 2.948 20 H HA 0.178 4.740 4.556 0.009 0.000 0.351 20 H C -2.600 172.893 175.328 0.276 0.000 1.079 20 H CA -1.618 54.546 56.048 0.193 0.000 1.407 20 H CB 0.251 30.126 29.762 0.189 0.000 1.373 20 H HN 0.316 nan 8.280 nan 0.000 0.605 21 P HA -0.007 nan 4.420 nan 0.000 0.264 21 P C -0.308 177.196 177.300 0.341 0.000 1.183 21 P CA 0.924 64.150 63.100 0.210 0.000 0.763 21 P CB 0.230 32.017 31.700 0.144 0.000 0.807 22 H N -0.085 119.058 119.070 0.122 0.000 3.014 22 H HA 0.415 4.977 4.556 0.009 0.000 0.337 22 H C -1.119 174.272 175.328 0.105 0.000 1.320 22 H CA -0.918 55.217 56.048 0.144 0.000 1.128 22 H CB 0.994 30.820 29.762 0.107 0.000 1.862 22 H HN 0.311 nan 8.280 nan 0.000 0.536 23 E N 0.881 121.219 120.200 0.229 0.000 2.313 23 E HA 0.140 4.495 4.350 0.009 0.000 0.272 23 E C 0.240 177.019 176.600 0.299 0.000 1.038 23 E CA -0.422 56.061 56.400 0.139 0.000 0.863 23 E CB 2.248 32.009 29.700 0.102 0.000 1.060 23 E HN 0.517 nan 8.360 nan 0.000 0.402 24 Q N 0.887 120.745 119.800 0.097 0.000 1.608 24 Q HA 0.201 4.547 4.340 0.009 0.000 0.634 24 Q C 0.180 176.277 176.000 0.162 0.000 0.919 24 Q CA -0.100 55.768 55.803 0.109 0.000 0.853 24 Q CB -0.184 28.466 28.738 -0.146 0.000 1.994 24 Q HN 0.611 nan 8.270 nan 0.000 0.325 25 A N 0.955 123.784 122.820 0.015 0.000 2.565 25 A HA 0.206 4.531 4.320 0.009 0.000 0.237 25 A C -0.040 177.508 177.584 -0.060 0.000 1.053 25 A CA 0.712 52.740 52.037 -0.015 0.000 0.755 25 A CB 0.076 19.049 19.000 -0.045 0.000 0.980 25 A HN 0.310 nan 8.150 nan 0.000 0.506 26 T N 0.978 115.455 114.554 -0.128 0.000 2.909 26 T HA 0.368 4.724 4.350 0.009 0.000 0.299 26 T C 0.835 175.452 174.700 -0.138 0.000 1.073 26 T CA -0.472 61.517 62.100 -0.184 0.000 0.999 26 T CB 1.497 70.125 68.868 -0.400 0.000 1.098 26 T HN 0.413 nan 8.240 nan 0.000 0.477 27 K N 1.603 121.939 120.400 -0.106 0.000 2.426 27 K HA 0.210 4.536 4.320 0.009 0.000 0.193 27 K C 1.298 177.851 176.600 -0.080 0.000 1.028 27 K CA 0.537 56.777 56.287 -0.079 0.000 1.047 27 K CB -0.145 32.319 32.500 -0.059 0.000 0.821 27 K HN 0.845 nan 8.250 nan 0.000 0.513 28 S N 0.068 115.705 115.700 -0.105 0.000 2.572 28 S HA 0.413 4.889 4.470 0.009 0.000 0.279 28 S C 0.792 175.345 174.600 -0.079 0.000 1.341 28 S CA -0.298 57.849 58.200 -0.088 0.000 1.043 28 S CB 1.185 64.326 63.200 -0.099 0.000 0.887 28 S HN 0.369 nan 8.310 nan 0.000 0.516 29 G N 1.217 109.989 108.800 -0.047 0.000 2.547 29 G HA2 0.566 4.531 3.960 0.009 0.000 0.291 29 G HA3 0.566 4.531 3.960 0.009 0.000 0.291 29 G C -2.904 171.987 174.900 -0.015 0.000 1.211 29 G CA -1.984 43.100 45.100 -0.027 0.000 0.950 29 G HN 0.621 nan 8.290 nan 0.000 0.504 30 P HA 0.185 nan 4.420 nan 0.000 0.266 30 P C -0.500 176.824 177.300 0.041 0.000 1.195 30 P CA 0.408 63.530 63.100 0.037 0.000 0.768 30 P CB 0.569 32.313 31.700 0.073 0.000 0.838 31 K N 0.893 121.316 120.400 0.039 0.000 2.443 31 K HA 0.499 4.824 4.320 0.009 0.000 0.251 31 K C -1.120 175.462 176.600 -0.030 0.000 0.972 31 K CA -1.130 55.151 56.287 -0.010 0.000 0.833 31 K CB 1.940 34.422 32.500 -0.029 0.000 1.317 31 K HN 0.017 nan 8.250 nan 0.000 0.441 32 V N 2.643 122.427 119.914 -0.218 0.000 2.405 32 V HA 0.123 4.248 4.120 0.009 0.000 0.264 32 V C -0.351 175.551 176.094 -0.321 0.000 1.048 32 V CA -0.599 61.476 62.300 -0.375 0.000 0.966 32 V CB 0.815 32.075 31.823 -0.940 0.000 1.015 32 V HN 0.394 nan 8.190 nan 0.000 0.477 33 V N 5.373 125.164 119.914 -0.205 0.000 2.350 33 V HA 0.349 4.474 4.120 0.009 0.000 0.276 33 V C 0.214 176.120 176.094 -0.314 0.000 1.028 33 V CA -0.649 61.508 62.300 -0.239 0.000 0.860 33 V CB 1.190 32.931 31.823 -0.136 0.000 0.990 33 V HN 0.872 nan 8.190 nan 0.000 0.453 34 E N 4.370 124.330 120.200 -0.400 0.000 2.174 34 E HA 0.596 4.951 4.350 0.009 0.000 0.282 34 E C -1.366 174.927 176.600 -0.512 0.000 0.992 34 E CA -0.235 55.988 56.400 -0.295 0.000 0.803 34 E CB 1.584 31.201 29.700 -0.139 0.000 1.090 34 E HN 0.540 nan 8.360 nan 0.000 0.396 35 F N 0.489 120.387 119.950 -0.087 0.000 2.577 35 F HA 0.439 4.972 4.527 0.009 0.000 0.318 35 F C 0.400 176.177 175.800 -0.038 0.000 1.065 35 F CA -0.779 57.178 58.000 -0.073 0.000 0.929 35 F CB 2.408 41.358 39.000 -0.082 0.000 1.237 35 F HN 0.187 nan 8.300 nan 0.000 0.468 36 T N 2.985 117.645 114.554 0.177 0.000 2.886 36 T HA 0.733 5.088 4.350 0.009 0.000 0.292 36 T C -1.022 173.750 174.700 0.120 0.000 1.012 36 T CA -0.513 61.658 62.100 0.119 0.000 0.982 36 T CB 0.802 69.714 68.868 0.072 0.000 1.018 36 T HN 0.568 nan 8.240 nan 0.000 0.451 37 M N 2.744 122.410 119.600 0.111 0.000 2.518 37 M HA 0.436 4.922 4.480 0.009 0.000 0.300 37 M C -0.930 175.448 176.300 0.130 0.000 1.175 37 M CA -0.754 54.621 55.300 0.125 0.000 0.890 37 M CB 2.888 35.566 32.600 0.129 0.000 1.710 37 M HN 0.515 nan 8.290 nan 0.000 0.453 38 T N 3.046 117.669 114.554 0.115 0.000 2.809 38 T HA 0.563 4.918 4.350 0.009 0.000 0.284 38 T C -0.157 174.566 174.700 0.039 0.000 0.992 38 T CA -0.531 61.613 62.100 0.073 0.000 0.957 38 T CB 0.740 69.637 68.868 0.048 0.000 0.942 38 T HN 0.431 nan 8.240 nan 0.000 0.439 39 I N 2.952 123.506 120.570 -0.026 0.000 2.648 39 I HA 0.181 4.357 4.170 0.009 0.000 0.284 39 I C 0.801 176.821 176.117 -0.162 0.000 1.153 39 I CA 0.211 61.396 61.300 -0.191 0.000 1.426 39 I CB 0.444 38.213 38.000 -0.384 0.000 1.381 39 I HN 0.584 nan 8.210 nan 0.000 0.571 40 E N 6.410 126.495 120.200 -0.192 0.000 2.255 40 E HA 0.281 4.637 4.350 0.009 0.000 0.256 40 E C -1.153 175.344 176.600 -0.172 0.000 0.887 40 E CA -0.643 55.676 56.400 -0.136 0.000 0.782 40 E CB 1.060 30.712 29.700 -0.080 0.000 1.214 40 E HN 0.534 nan 8.360 nan 0.000 0.417 41 E N 4.071 124.186 120.200 -0.141 0.000 2.289 41 E HA 0.235 4.591 4.350 0.009 0.000 0.278 41 E C -0.678 175.870 176.600 -0.087 0.000 1.032 41 E CA -0.040 56.283 56.400 -0.128 0.000 0.854 41 E CB 1.011 30.663 29.700 -0.080 0.000 1.046 41 E HN 0.402 nan 8.360 nan 0.000 0.409 42 K N 1.372 121.717 120.400 -0.092 0.000 2.578 42 K HA 0.341 4.666 4.320 0.009 0.000 0.269 42 K C -1.217 175.349 176.600 -0.055 0.000 0.941 42 K CA -1.075 55.176 56.287 -0.061 0.000 0.847 42 K CB 1.363 33.828 32.500 -0.059 0.000 1.397 42 K HN 0.116 nan 8.250 nan 0.000 0.422 43 K N 2.790 123.172 120.400 -0.029 0.000 2.339 43 K HA 0.252 4.578 4.320 0.009 0.000 0.286 43 K C -0.789 175.788 176.600 -0.039 0.000 1.050 43 K CA -0.029 56.246 56.287 -0.019 0.000 0.956 43 K CB 0.579 33.084 32.500 0.008 0.000 0.990 43 K HN 0.571 nan 8.250 nan 0.000 0.475 44 M N 3.280 122.846 119.600 -0.057 0.000 2.535 44 M HA 0.271 4.756 4.480 0.009 0.000 0.314 44 M C -0.834 175.417 176.300 -0.081 0.000 1.153 44 M CA -1.221 54.034 55.300 -0.074 0.000 0.924 44 M CB 2.260 34.798 32.600 -0.103 0.000 1.710 44 M HN 0.171 nan 8.290 nan 0.000 0.451 45 V N 3.552 123.421 119.914 -0.075 0.000 2.461 45 V HA 0.153 4.278 4.120 0.009 0.000 0.275 45 V C 0.613 176.642 176.094 -0.109 0.000 1.047 45 V CA -0.079 62.172 62.300 -0.082 0.000 0.955 45 V CB 0.932 32.723 31.823 -0.054 0.000 0.988 45 V HN 0.864 nan 8.190 nan 0.000 0.471 46 I N 0.781 121.256 120.570 -0.159 0.000 4.227 46 I HA 0.460 4.636 4.170 0.009 0.000 0.334 46 I C 0.239 176.255 176.117 -0.169 0.000 1.341 46 I CA 0.042 61.223 61.300 -0.198 0.000 1.123 46 I CB 0.362 38.178 38.000 -0.306 0.000 1.097 46 I HN 0.644 nan 8.210 nan 0.000 0.399 47 D N -0.400 119.928 120.400 -0.120 0.000 2.664 47 D HA 0.351 4.997 4.640 0.009 0.000 0.292 47 D C 0.453 176.745 176.300 -0.013 0.000 1.214 47 D CA 0.151 54.129 54.000 -0.037 0.000 0.932 47 D CB 0.522 41.350 40.800 0.046 0.000 1.420 47 D HN -0.092 nan 8.370 nan 0.000 0.471 48 D N -1.224 119.183 120.400 0.012 0.000 2.347 48 D HA -0.035 4.611 4.640 0.009 0.000 0.215 48 D C 1.179 177.491 176.300 0.021 0.000 0.976 48 D CA 1.203 55.210 54.000 0.012 0.000 0.884 48 D CB -0.443 40.367 40.800 0.015 0.000 0.915 48 D HN 0.498 nan 8.370 nan 0.000 0.526 49 K N -1.816 118.606 120.400 0.037 0.000 2.440 49 K HA 0.442 4.767 4.320 0.009 0.000 0.206 49 K C 1.356 177.982 176.600 0.043 0.000 1.025 49 K CA 0.357 56.672 56.287 0.047 0.000 1.135 49 K CB 0.320 32.865 32.500 0.075 0.000 0.856 49 K HN 0.366 nan 8.250 nan 0.000 0.502 50 G N 0.955 109.765 108.800 0.017 0.000 2.143 50 G HA2 -0.253 3.712 3.960 0.009 0.000 0.249 50 G HA3 -0.253 3.712 3.960 0.009 0.000 0.249 50 G C 0.016 174.913 174.900 -0.004 0.000 0.981 50 G CA 0.261 45.363 45.100 0.004 0.000 0.665 50 G HN 0.393 nan 8.290 nan 0.000 0.528 51 T N 1.787 116.331 114.554 -0.017 0.000 2.928 51 T HA 0.477 4.833 4.350 0.009 0.000 0.305 51 T C 0.899 175.525 174.700 -0.122 0.000 1.035 51 T CA 0.957 63.016 62.100 -0.069 0.000 1.145 51 T CB 1.187 69.927 68.868 -0.213 0.000 0.963 51 T HN 1.009 nan 8.240 nan 0.000 0.545 52 T N 0.844 115.346 114.554 -0.087 0.000 2.918 52 T HA 0.679 5.035 4.350 0.009 0.000 0.286 52 T C -0.749 173.910 174.700 -0.068 0.000 1.026 52 T CA -1.090 60.967 62.100 -0.072 0.000 1.031 52 T CB 1.371 70.228 68.868 -0.018 0.000 1.046 52 T HN 0.358 nan 8.240 nan 0.000 0.479 53 L N 1.753 122.935 121.223 -0.069 0.000 2.341 53 L HA 0.461 4.806 4.340 0.009 0.000 0.278 53 L C -0.251 176.622 176.870 0.005 0.000 1.005 53 L CA -0.486 54.334 54.840 -0.034 0.000 0.818 53 L CB 1.873 43.873 42.059 -0.100 0.000 1.259 53 L HN 0.632 nan 8.230 nan 0.000 0.418 54 Q N 4.407 124.251 119.800 0.073 0.000 2.431 54 Q HA 0.414 4.760 4.340 0.009 0.000 0.234 54 Q C -0.367 175.615 176.000 -0.031 0.000 1.203 54 Q CA 0.048 55.885 55.803 0.056 0.000 0.902 54 Q CB 0.830 29.648 28.738 0.133 0.000 1.455 54 Q HN 0.762 nan 8.270 nan 0.000 0.515 55 A N 3.523 126.289 122.820 -0.090 0.000 2.282 55 A HA 0.813 5.139 4.320 0.009 0.000 0.319 55 A C -0.203 177.247 177.584 -0.223 0.000 1.121 55 A CA -0.493 51.446 52.037 -0.165 0.000 0.836 55 A CB 1.002 19.902 19.000 -0.166 0.000 1.146 55 A HN 0.701 nan 8.150 nan 0.000 0.494 56 M N 1.515 120.942 119.600 -0.288 0.000 2.267 56 M HA 0.422 4.908 4.480 0.009 0.000 0.289 56 M C -0.598 175.504 176.300 -0.331 0.000 1.043 56 M CA -0.285 54.810 55.300 -0.341 0.000 0.928 56 M CB 2.603 34.931 32.600 -0.454 0.000 1.613 56 M HN 0.900 nan 8.290 nan 0.000 0.450 57 T N -0.648 113.702 114.554 -0.340 0.000 2.906 57 T HA 0.693 5.048 4.350 0.009 0.000 0.295 57 T C -0.925 173.582 174.700 -0.322 0.000 1.061 57 T CA -0.669 61.271 62.100 -0.266 0.000 1.000 57 T CB 1.188 69.966 68.868 -0.149 0.000 1.103 57 T HN 0.282 nan 8.240 nan 0.000 0.486 58 F N 2.436 122.364 119.950 -0.036 0.000 2.424 58 F HA 0.418 4.951 4.527 0.009 0.000 0.356 58 F C 1.286 177.097 175.800 0.018 0.000 1.110 58 F CA -0.263 57.745 58.000 0.014 0.000 1.161 58 F CB 0.339 39.420 39.000 0.136 0.000 1.115 58 F HN 0.748 nan 8.300 nan 0.000 0.507 59 N N 2.161 120.962 118.700 0.167 0.000 2.741 59 N HA -0.205 4.540 4.740 0.009 0.000 0.251 59 N C 1.044 176.589 175.510 0.059 0.000 1.112 59 N CA 1.317 54.433 53.050 0.111 0.000 0.750 59 N CB -1.196 37.376 38.487 0.142 0.000 1.119 59 N HN 1.078 nan 8.380 nan 0.000 0.561 60 G N -2.282 106.527 108.800 0.015 0.000 2.184 60 G HA2 -0.278 3.688 3.960 0.009 0.000 0.264 60 G HA3 -0.278 3.688 3.960 0.009 0.000 0.264 60 G C 0.025 174.913 174.900 -0.020 0.000 0.975 60 G CA 1.106 46.196 45.100 -0.016 0.000 0.642 60 G HN 1.481 nan 8.290 nan 0.000 0.536 61 S N -0.951 114.750 115.700 0.002 0.000 2.566 61 S HA 0.848 5.323 4.470 0.009 0.000 0.298 61 S C -0.447 174.121 174.600 -0.053 0.000 1.083 61 S CA -0.863 57.329 58.200 -0.014 0.000 0.978 61 S CB 2.227 65.447 63.200 0.033 0.000 1.073 61 S HN 0.350 nan 8.310 nan 0.000 0.491 62 M N 3.128 122.644 119.600 -0.140 0.000 2.114 62 M HA 0.440 4.926 4.480 0.009 0.000 0.332 62 M C -2.460 173.808 176.300 -0.052 0.000 1.014 62 M CA -2.091 53.030 55.300 -0.299 0.000 0.956 62 M CB 2.172 34.313 32.600 -0.764 0.000 1.551 62 M HN 0.549 nan 8.290 nan 0.000 0.427 63 P HA 0.172 nan 4.420 nan 0.000 0.277 63 P C 0.118 177.513 177.300 0.159 0.000 1.276 63 P CA -0.215 63.067 63.100 0.303 0.000 0.788 63 P CB 0.376 32.237 31.700 0.269 0.000 1.114 64 G N 0.383 109.303 108.800 0.200 0.000 2.690 64 G HA2 0.231 4.197 3.960 0.009 0.000 0.239 64 G HA3 0.231 4.197 3.960 0.009 0.000 0.239 64 G C -2.217 172.804 174.900 0.202 0.000 1.233 64 G CA -0.777 44.481 45.100 0.263 0.000 0.847 64 G HN 0.430 nan 8.290 nan 0.000 0.588 65 P HA 0.133 nan 4.420 nan 0.000 0.272 65 P C -0.063 177.357 177.300 0.201 0.000 1.223 65 P CA -0.054 63.156 63.100 0.183 0.000 0.784 65 P CB 0.659 32.465 31.700 0.177 0.000 0.923 66 T N 2.693 117.338 114.554 0.151 0.000 2.832 66 T HA 0.319 4.675 4.350 0.009 0.000 0.296 66 T C 0.146 174.919 174.700 0.122 0.000 0.968 66 T CA 0.031 62.202 62.100 0.118 0.000 1.107 66 T CB -0.124 68.766 68.868 0.036 0.000 0.916 66 T HN 0.137 nan 8.240 nan 0.000 0.517 67 L N 4.407 125.657 121.223 0.046 0.000 2.282 67 L HA 0.523 4.869 4.340 0.009 0.000 0.288 67 L C -0.317 176.557 176.870 0.007 0.000 1.033 67 L CA -0.342 54.435 54.840 -0.105 0.000 0.807 67 L CB 1.596 43.239 42.059 -0.694 0.000 1.209 67 L HN 0.374 nan 8.230 nan 0.000 0.423 68 V N 4.373 124.438 119.914 0.252 0.000 2.448 68 V HA 0.802 4.928 4.120 0.009 0.000 0.295 68 V C -0.075 176.126 176.094 0.177 0.000 1.025 68 V CA -0.682 61.613 62.300 -0.009 0.000 0.859 68 V CB 1.818 33.334 31.823 -0.512 0.000 0.988 68 V HN 0.575 nan 8.190 nan 0.000 0.431 69 V N 1.757 121.682 119.914 0.018 0.000 3.105 69 V HA 0.739 4.864 4.120 0.009 0.000 0.311 69 V C -1.020 174.967 176.094 -0.178 0.000 1.287 69 V CA -0.923 61.397 62.300 0.033 0.000 1.066 69 V CB 2.230 34.094 31.823 0.069 0.000 1.105 69 V HN 0.827 nan 8.190 nan 0.000 0.462 70 H N -0.398 118.700 119.070 0.047 0.000 2.573 70 H HA 0.556 5.118 4.556 0.009 0.000 0.351 70 H C -0.292 175.038 175.328 0.003 0.000 1.163 70 H CA -0.268 55.801 56.048 0.035 0.000 1.205 70 H CB 1.471 31.250 29.762 0.028 0.000 1.605 70 H HN 0.926 nan 8.280 nan 0.000 0.525 71 E N 0.947 121.222 120.200 0.125 0.000 2.480 71 E HA 0.105 4.460 4.350 0.009 0.000 0.258 71 E C 0.589 177.195 176.600 0.010 0.000 0.984 71 E CA 1.042 57.474 56.400 0.052 0.000 0.930 71 E CB -0.017 29.725 29.700 0.070 0.000 0.936 71 E HN 0.937 nan 8.360 nan 0.000 0.466 72 G N 4.118 112.873 108.800 -0.076 0.000 2.234 72 G HA2 -0.219 3.747 3.960 0.009 0.000 0.235 72 G HA3 -0.219 3.747 3.960 0.009 0.000 0.235 72 G C -0.001 174.778 174.900 -0.201 0.000 0.997 72 G CA 0.105 45.126 45.100 -0.132 0.000 0.623 72 G HN 0.642 nan 8.290 nan 0.000 0.514 73 D N -0.108 120.213 120.400 -0.131 0.000 2.361 73 D HA 0.492 5.137 4.640 0.009 0.000 0.239 73 D C 0.012 176.111 176.300 -0.335 0.000 1.200 73 D CA 0.437 54.372 54.000 -0.108 0.000 0.915 73 D CB 0.264 41.052 40.800 -0.020 0.000 1.170 73 D HN 0.245 nan 8.370 nan 0.000 0.444 74 Y N -0.602 119.580 120.300 -0.196 0.000 2.352 74 Y HA 0.350 4.905 4.550 0.009 0.000 0.339 74 Y C 0.164 175.824 175.900 -0.400 0.000 0.992 74 Y CA -0.925 56.992 58.100 -0.305 0.000 1.100 74 Y CB 1.450 39.758 38.460 -0.254 0.000 1.192 74 Y HN -0.070 nan 8.280 nan 0.000 0.458 75 V N 3.839 123.395 119.914 -0.597 0.000 2.432 75 V HA 0.283 4.408 4.120 0.009 0.000 0.275 75 V C -0.375 175.421 176.094 -0.497 0.000 1.043 75 V CA -0.649 61.273 62.300 -0.630 0.000 0.925 75 V CB 1.316 32.383 31.823 -1.261 0.000 0.985 75 V HN 0.752 nan 8.190 nan 0.000 0.466 76 Q N 4.279 123.960 119.800 -0.198 0.000 2.394 76 Q HA 0.543 4.889 4.340 0.009 0.000 0.261 76 Q C -1.485 174.515 176.000 -0.000 0.000 1.023 76 Q CA -0.645 55.092 55.803 -0.111 0.000 0.720 76 Q CB 1.607 30.292 28.738 -0.089 0.000 1.241 76 Q HN 0.712 nan 8.270 nan 0.000 0.483 77 L N 3.171 124.400 121.223 0.010 0.000 2.296 77 L HA 0.557 4.902 4.340 0.009 0.000 0.286 77 L C -0.860 176.064 176.870 0.090 0.000 1.023 77 L CA 0.215 55.108 54.840 0.088 0.000 0.812 77 L CB 2.029 44.148 42.059 0.100 0.000 1.223 77 L HN 0.477 nan 8.230 nan 0.000 0.421 78 T N 6.495 121.104 114.554 0.092 0.000 2.733 78 T HA 0.433 4.789 4.350 0.009 0.000 0.294 78 T C -0.581 174.178 174.700 0.098 0.000 0.956 78 T CA -0.050 62.099 62.100 0.082 0.000 0.987 78 T CB 0.442 69.347 68.868 0.061 0.000 0.920 78 T HN 0.472 nan 8.240 nan 0.000 0.470 79 L N 6.193 127.480 121.223 0.108 0.000 2.287 79 L HA 0.628 4.974 4.340 0.009 0.000 0.287 79 L C -0.879 176.055 176.870 0.108 0.000 1.022 79 L CA -0.412 54.505 54.840 0.129 0.000 0.814 79 L CB 1.029 43.186 42.059 0.164 0.000 1.217 79 L HN 0.377 nan 8.230 nan 0.000 0.420 80 V N 4.628 124.600 119.914 0.098 0.000 2.417 80 V HA 0.466 4.592 4.120 0.009 0.000 0.291 80 V C -0.329 175.803 176.094 0.064 0.000 1.024 80 V CA -0.672 61.671 62.300 0.073 0.000 0.861 80 V CB 1.498 33.357 31.823 0.059 0.000 0.985 80 V HN 0.767 nan 8.190 nan 0.000 0.436 81 N N 6.248 124.988 118.700 0.067 0.000 2.707 81 N HA 0.425 5.171 4.740 0.009 0.000 0.235 81 N C -2.836 172.708 175.510 0.057 0.000 1.028 81 N CA -2.090 51.003 53.050 0.071 0.000 0.906 81 N CB 1.475 40.041 38.487 0.132 0.000 1.131 81 N HN 0.287 nan 8.380 nan 0.000 0.509 82 P HA 0.020 nan 4.420 nan 0.000 0.267 82 P C 0.217 177.537 177.300 0.033 0.000 1.201 82 P CA 0.030 63.147 63.100 0.029 0.000 0.775 82 P CB 0.670 32.380 31.700 0.017 0.000 0.854 83 A N 2.236 125.073 122.820 0.028 0.000 2.125 83 A HA -0.137 4.189 4.320 0.009 0.000 0.219 83 A C 1.768 179.366 177.584 0.024 0.000 1.156 83 A CA 2.011 54.064 52.037 0.026 0.000 0.671 83 A CB -1.601 17.411 19.000 0.021 0.000 0.794 83 A HN 0.639 nan 8.150 nan 0.000 0.459 84 T N -1.758 112.809 114.554 0.020 0.000 3.035 84 T HA -0.020 4.335 4.350 0.009 0.000 0.268 84 T C 0.756 175.468 174.700 0.020 0.000 1.109 84 T CA 0.346 62.456 62.100 0.017 0.000 1.119 84 T CB -0.421 68.454 68.868 0.010 0.000 0.900 84 T HN 0.317 nan 8.240 nan 0.000 0.503 85 N N 1.206 119.924 118.700 0.030 0.000 2.467 85 N HA 0.534 5.280 4.740 0.009 0.000 0.262 85 N C 1.058 176.598 175.510 0.050 0.000 1.234 85 N CA 0.276 53.355 53.050 0.047 0.000 0.952 85 N CB 1.250 39.791 38.487 0.089 0.000 1.158 85 N HN 0.309 nan 8.380 nan 0.000 0.463 86 A N 1.090 123.939 122.820 0.049 0.000 2.095 86 A HA 0.175 4.501 4.320 0.009 0.000 0.212 86 A C 0.528 178.120 177.584 0.014 0.000 1.162 86 A CA 0.729 52.785 52.037 0.033 0.000 0.753 86 A CB 0.152 19.174 19.000 0.036 0.000 0.840 86 A HN 0.492 nan 8.150 nan 0.000 0.468 87 M N 0.304 119.900 119.600 -0.006 0.000 2.644 87 M HA 0.410 4.896 4.480 0.009 0.000 0.316 87 M C -2.851 173.264 176.300 -0.308 0.000 1.200 87 M CA -2.769 52.445 55.300 -0.143 0.000 0.944 87 M CB 1.155 33.626 32.600 -0.215 0.000 1.691 87 M HN -0.092 nan 8.290 nan 0.000 0.471 88 P HA 0.338 nan 4.420 nan 0.000 0.276 88 P C -1.068 175.905 177.300 -0.545 0.000 1.244 88 P CA 0.133 63.075 63.100 -0.264 0.000 0.801 88 P CB 1.077 32.696 31.700 -0.134 0.000 1.006 89 H N 0.196 119.269 119.070 0.005 0.000 2.966 89 H HA 0.439 5.001 4.556 0.010 0.000 0.330 89 H C -0.085 175.251 175.328 0.014 0.000 1.292 89 H CA -0.305 55.738 56.048 -0.007 0.000 1.127 89 H CB 2.078 31.835 29.762 -0.008 0.000 1.863 89 H HN 0.566 nan 8.280 nan 0.000 0.543 90 N N -0.930 117.881 118.700 0.186 0.000 3.449 90 N HA 0.419 5.165 4.740 0.009 0.000 0.312 90 N C -1.849 173.792 175.510 0.218 0.000 1.557 90 N CA -0.709 52.436 53.050 0.158 0.000 0.864 90 N CB 1.823 40.361 38.487 0.085 0.000 1.799 90 N HN 0.359 nan 8.380 nan 0.000 0.554 91 V N -0.419 119.584 119.914 0.148 0.000 2.808 91 V HA 0.526 4.652 4.120 0.009 0.000 0.308 91 V C -1.815 174.246 176.094 -0.056 0.000 1.099 91 V CA -0.553 61.782 62.300 0.057 0.000 0.920 91 V CB 1.757 33.547 31.823 -0.055 0.000 1.014 91 V HN 0.909 nan 8.190 nan 0.000 0.425 92 D N 5.569 125.834 120.400 -0.225 0.000 2.414 92 D HA 0.356 5.001 4.640 0.009 0.000 0.232 92 D C -1.093 174.990 176.300 -0.363 0.000 1.070 92 D CA -0.172 53.676 54.000 -0.253 0.000 0.839 92 D CB 0.862 41.438 40.800 -0.373 0.000 1.079 92 D HN 0.283 nan 8.370 nan 0.000 0.521 93 F N 3.042 122.860 119.950 -0.220 0.000 2.390 93 F HA 0.239 4.771 4.527 0.009 0.000 0.361 93 F C 1.906 177.608 175.800 -0.164 0.000 1.124 93 F CA -0.408 57.441 58.000 -0.252 0.000 1.149 93 F CB 0.986 39.632 39.000 -0.591 0.000 1.160 93 F HN 0.519 nan 8.300 nan 0.000 0.501 94 H N 2.106 121.175 119.070 -0.001 0.000 2.489 94 H HA -0.100 4.462 4.556 0.010 0.000 0.293 94 H C 2.075 177.366 175.328 -0.062 0.000 1.066 94 H CA 0.527 56.610 56.048 0.058 0.000 1.305 94 H CB 0.327 30.221 29.762 0.220 0.000 1.386 94 H HN 0.900 nan 8.280 nan 0.000 0.551 95 G N 0.234 108.907 108.800 -0.212 0.000 2.650 95 G HA2 0.142 4.108 3.960 0.009 0.000 0.214 95 G HA3 0.142 4.108 3.960 0.009 0.000 0.214 95 G C 0.518 175.023 174.900 -0.658 0.000 1.136 95 G CA 0.414 44.922 45.100 -0.986 0.000 0.789 95 G HN 0.351 nan 8.290 nan 0.000 0.536 96 A N -0.577 121.854 122.820 -0.650 0.000 2.281 96 A HA 0.742 5.068 4.320 0.009 0.000 0.329 96 A C -0.241 177.159 177.584 -0.305 0.000 1.122 96 A CA -0.319 51.287 52.037 -0.718 0.000 0.850 96 A CB 1.112 19.333 19.000 -1.298 0.000 1.207 96 A HN 0.041 nan 8.150 nan 0.000 0.495 97 T N 0.719 115.165 114.554 -0.180 0.000 2.791 97 T HA 0.671 5.026 4.350 0.009 0.000 0.288 97 T C 0.070 174.739 174.700 -0.052 0.000 0.999 97 T CA 0.579 62.627 62.100 -0.087 0.000 0.952 97 T CB 0.795 69.636 68.868 -0.044 0.000 0.938 97 T HN 2.156 nan 8.240 nan 0.000 0.444 98 G N 1.946 110.719 108.800 -0.045 0.000 2.539 98 G HA2 0.421 4.387 3.960 0.009 0.000 0.686 98 G HA3 0.421 4.387 3.960 0.009 0.000 0.686 98 G C 0.140 175.029 174.900 -0.017 0.000 1.258 98 G CA -0.282 44.807 45.100 -0.019 0.000 0.846 98 G HN 1.737 nan 8.290 nan 0.000 0.647 99 A N -0.295 122.524 122.820 -0.002 0.000 2.687 99 A HA 0.100 4.426 4.320 0.009 0.000 0.299 99 A C 1.424 179.009 177.584 0.002 0.000 1.497 99 A CA 1.540 53.581 52.037 0.006 0.000 0.751 99 A CB -1.951 17.059 19.000 0.017 0.000 1.048 99 A HN 2.568 nan 8.150 nan 0.000 0.464 100 L N -3.886 117.334 121.223 -0.004 0.000 3.678 100 L HA -0.272 4.074 4.340 0.009 0.000 0.425 100 L C 1.608 178.469 176.870 -0.015 0.000 1.240 100 L CA 0.791 55.629 54.840 -0.003 0.000 0.876 100 L CB -2.049 40.016 42.059 0.011 0.000 1.766 100 L HN 2.377 nan 8.230 nan 0.000 0.917 101 G N -1.664 107.114 108.800 -0.037 0.000 2.162 101 G HA2 0.009 3.975 3.960 0.009 0.000 0.260 101 G HA3 0.009 3.975 3.960 0.009 0.000 0.260 101 G C 1.115 175.989 174.900 -0.043 0.000 0.976 101 G CA 0.692 45.752 45.100 -0.067 0.000 0.655 101 G HN 1.867 nan 8.290 nan 0.000 0.533 102 G N -1.415 107.382 108.800 -0.005 0.000 2.201 102 G HA2 0.178 4.143 3.960 0.009 0.000 0.212 102 G HA3 0.178 4.143 3.960 0.009 0.000 0.212 102 G C 1.619 176.555 174.900 0.059 0.000 0.994 102 G CA 1.181 46.312 45.100 0.051 0.000 0.644 102 G HN 1.958 nan 8.290 nan 0.000 0.508 103 A N 0.512 123.351 122.820 0.031 0.000 1.908 103 A HA 0.038 4.363 4.320 0.009 0.000 0.218 103 A C 1.996 179.602 177.584 0.037 0.000 1.181 103 A CA 2.472 54.529 52.037 0.032 0.000 0.627 103 A CB -0.426 18.583 19.000 0.015 0.000 0.818 103 A HN 0.507 nan 8.150 nan 0.000 0.445 104 K N -0.863 119.555 120.400 0.030 0.000 2.362 104 K HA 0.088 4.414 4.320 0.009 0.000 0.200 104 K C 1.036 177.657 176.600 0.035 0.000 1.046 104 K CA 0.742 57.046 56.287 0.028 0.000 0.952 104 K CB -0.152 32.362 32.500 0.022 0.000 0.753 104 K HN 0.527 nan 8.250 nan 0.000 0.466 105 L N -0.469 120.782 121.223 0.047 0.000 2.766 105 L HA 0.098 4.443 4.340 0.009 0.000 0.242 105 L C 0.753 177.662 176.870 0.065 0.000 1.136 105 L CA 0.196 55.068 54.840 0.053 0.000 0.933 105 L CB 0.876 42.970 42.059 0.059 0.000 1.241 105 L HN 0.120 nan 8.230 nan 0.000 0.522 106 T N -5.115 109.482 114.554 0.072 0.000 3.393 106 T HA 0.218 4.573 4.350 0.009 0.000 0.298 106 T C 0.396 175.145 174.700 0.081 0.000 1.004 106 T CA -0.503 61.650 62.100 0.088 0.000 0.956 106 T CB -0.271 68.669 68.868 0.120 0.000 1.182 106 T HN -0.070 nan 8.240 nan 0.000 0.497 107 N N 3.168 121.903 118.700 0.058 0.000 2.406 107 N HA 0.265 5.010 4.740 0.009 0.000 0.265 107 N C -0.173 175.366 175.510 0.048 0.000 1.203 107 N CA 0.125 53.202 53.050 0.045 0.000 0.945 107 N CB 1.470 39.971 38.487 0.023 0.000 1.165 107 N HN 0.529 nan 8.380 nan 0.000 0.485 108 V N 0.736 120.688 119.914 0.064 0.000 2.378 108 V HA 0.447 4.573 4.120 0.009 0.000 0.288 108 V C 0.268 176.396 176.094 0.057 0.000 1.016 108 V CA -1.262 61.079 62.300 0.068 0.000 0.840 108 V CB 1.387 33.266 31.823 0.092 0.000 0.994 108 V HN 0.316 nan 8.190 nan 0.000 0.431 109 N N 4.563 123.284 118.700 0.035 0.000 2.399 109 N HA 0.384 5.130 4.740 0.009 0.000 0.250 109 N C -2.668 172.869 175.510 0.045 0.000 1.272 109 N CA -1.435 51.629 53.050 0.024 0.000 0.928 109 N CB 0.667 39.161 38.487 0.013 0.000 1.158 109 N HN 0.448 nan 8.380 nan 0.000 0.463 110 P HA 0.054 nan 4.420 nan 0.000 0.264 110 P C 0.683 178.006 177.300 0.038 0.000 1.193 110 P CA 0.755 63.886 63.100 0.051 0.000 0.763 110 P CB 0.249 31.974 31.700 0.041 0.000 0.810 111 G N 1.543 110.367 108.800 0.039 0.000 2.175 111 G HA2 -0.203 3.763 3.960 0.009 0.000 0.244 111 G HA3 -0.203 3.763 3.960 0.009 0.000 0.244 111 G C -0.052 174.868 174.900 0.033 0.000 0.982 111 G CA -0.248 44.870 45.100 0.032 0.000 0.641 111 G HN 0.544 nan 8.290 nan 0.000 0.527 112 E N -0.300 119.925 120.200 0.041 0.000 2.320 112 E HA 0.671 5.027 4.350 0.009 0.000 0.264 112 E C 0.057 176.688 176.600 0.052 0.000 0.923 112 E CA -0.733 55.692 56.400 0.042 0.000 0.796 112 E CB 1.383 31.108 29.700 0.041 0.000 1.262 112 E HN 0.546 nan 8.360 nan 0.000 0.428 113 Q N -0.324 119.506 119.800 0.050 0.000 2.511 113 Q HA 0.839 5.185 4.340 0.009 0.000 0.289 113 Q C -1.804 174.231 176.000 0.057 0.000 1.021 113 Q CA -1.172 54.666 55.803 0.058 0.000 0.785 113 Q CB 2.155 30.924 28.738 0.053 0.000 1.472 113 Q HN 0.478 nan 8.270 nan 0.000 0.411 114 A N 0.627 123.487 122.820 0.068 0.000 2.587 114 A HA 0.815 5.140 4.320 0.009 0.000 0.293 114 A C -1.204 176.423 177.584 0.071 0.000 1.087 114 A CA -0.649 51.428 52.037 0.065 0.000 0.692 114 A CB 2.369 21.412 19.000 0.071 0.000 1.291 114 A HN 0.616 nan 8.150 nan 0.000 0.407 115 T N 1.498 116.089 114.554 0.062 0.000 2.809 115 T HA 0.547 4.903 4.350 0.009 0.000 0.284 115 T C -1.010 173.728 174.700 0.064 0.000 0.992 115 T CA -0.175 61.962 62.100 0.061 0.000 0.957 115 T CB 0.932 69.826 68.868 0.044 0.000 0.942 115 T HN 0.743 nan 8.240 nan 0.000 0.439 116 L N 3.186 124.457 121.223 0.079 0.000 2.329 116 L HA 0.731 5.076 4.340 0.009 0.000 0.279 116 L C -0.285 176.619 176.870 0.056 0.000 1.014 116 L CA -0.619 54.277 54.840 0.094 0.000 0.814 116 L CB 1.427 43.580 42.059 0.157 0.000 1.257 116 L HN 0.540 nan 8.230 nan 0.000 0.424 117 R N 4.129 124.661 120.500 0.055 0.000 2.637 117 R HA 0.717 5.062 4.340 0.009 0.000 0.291 117 R C -1.746 174.615 176.300 0.102 0.000 0.963 117 R CA -0.570 55.527 56.100 -0.005 0.000 0.901 117 R CB 1.308 31.598 30.300 -0.016 0.000 1.160 117 R HN 0.681 nan 8.270 nan 0.000 0.457 118 F N 0.155 120.079 119.950 -0.043 0.000 2.631 118 F HA 0.466 4.998 4.527 0.009 0.000 0.308 118 F C -1.273 174.487 175.800 -0.067 0.000 1.097 118 F CA -1.287 56.684 58.000 -0.049 0.000 0.952 118 F CB 1.206 40.121 39.000 -0.142 0.000 1.307 118 F HN 0.277 nan 8.300 nan 0.000 0.450 119 K N 2.035 122.476 120.400 0.069 0.000 2.312 119 K HA 0.636 4.961 4.320 0.009 0.000 0.287 119 K C -0.221 176.301 176.600 -0.129 0.000 1.062 119 K CA -0.345 55.739 56.287 -0.338 0.000 0.934 119 K CB 1.070 33.343 32.500 -0.380 0.000 1.027 119 K HN 0.921 nan 8.250 nan 0.000 0.478 120 A N 4.863 127.516 122.820 -0.278 0.000 3.037 120 A HA 0.047 4.373 4.320 0.009 0.000 0.272 120 A C 0.187 177.685 177.584 -0.144 0.000 1.723 120 A CA -0.385 51.569 52.037 -0.137 0.000 1.413 120 A CB -0.413 18.491 19.000 -0.161 0.000 1.112 120 A HN 0.874 nan 8.150 nan 0.000 0.606 121 D N 0.150 120.477 120.400 -0.122 0.000 2.339 121 D HA 0.018 4.664 4.640 0.009 0.000 0.217 121 D C 0.399 176.684 176.300 -0.025 0.000 1.050 121 D CA 0.275 54.222 54.000 -0.088 0.000 0.856 121 D CB 0.122 40.872 40.800 -0.085 0.000 0.922 121 D HN 0.483 nan 8.370 nan 0.000 0.518 122 R N 0.311 120.804 120.500 -0.012 0.000 2.532 122 R HA 0.416 4.761 4.340 0.009 0.000 0.297 122 R C -0.454 175.979 176.300 0.220 0.000 0.984 122 R CA -0.620 55.541 56.100 0.101 0.000 0.884 122 R CB 1.991 32.380 30.300 0.149 0.000 1.182 122 R HN 0.071 nan 8.270 nan 0.000 0.442 123 S N 1.102 116.928 115.700 0.210 0.000 2.601 123 S HA 0.828 5.303 4.470 0.009 0.000 0.271 123 S C 0.478 175.144 174.600 0.109 0.000 1.305 123 S CA 0.159 58.499 58.200 0.234 0.000 1.022 123 S CB 1.629 64.964 63.200 0.224 0.000 0.940 123 S HN 0.918 nan 8.310 nan 0.000 0.525 124 G N 0.925 109.668 108.800 -0.095 0.000 2.361 124 G HA2 0.336 4.302 3.960 0.009 0.000 0.331 124 G HA3 0.336 4.302 3.960 0.009 0.000 0.331 124 G C -0.592 173.904 174.900 -0.674 0.000 1.324 124 G CA -0.429 44.042 45.100 -1.049 0.000 0.984 124 G HN 1.497 nan 8.290 nan 0.000 0.586 125 T N -1.477 112.554 114.554 -0.871 0.000 2.806 125 T HA 0.738 5.093 4.350 0.009 0.000 0.290 125 T C -0.753 173.664 174.700 -0.471 0.000 0.966 125 T CA -0.370 61.505 62.100 -0.376 0.000 1.060 125 T CB 1.023 69.738 68.868 -0.255 0.000 0.927 125 T HN 0.700 nan 8.240 nan 0.000 0.485 126 F N 1.370 121.285 119.950 -0.060 0.000 2.547 126 F HA 0.489 5.022 4.527 0.009 0.000 0.316 126 F C 0.056 175.830 175.800 -0.043 0.000 1.121 126 F CA -1.361 56.638 58.000 -0.001 0.000 0.911 126 F CB 1.905 40.948 39.000 0.071 0.000 1.179 126 F HN 0.386 nan 8.300 nan 0.000 0.443 127 V N 3.431 123.356 119.914 0.018 0.000 2.763 127 V HA 0.007 4.132 4.120 0.009 0.000 0.306 127 V C -0.581 175.330 176.094 -0.304 0.000 1.059 127 V CA 0.035 62.181 62.300 -0.257 0.000 1.138 127 V CB 0.190 31.774 31.823 -0.399 0.000 0.940 127 V HN 0.641 nan 8.190 nan 0.000 0.489 128 Y N 3.260 123.349 120.300 -0.353 0.000 2.485 128 Y HA 0.864 5.419 4.550 0.009 0.000 0.345 128 Y C -0.479 175.194 175.900 -0.378 0.000 0.998 128 Y CA -1.394 56.343 58.100 -0.604 0.000 1.059 128 Y CB 1.425 39.204 38.460 -1.134 0.000 1.234 128 Y HN 0.856 nan 8.280 nan 0.000 0.461 129 H N 0.152 119.129 119.070 -0.155 0.000 3.042 129 H HA 0.496 5.057 4.556 0.009 0.000 0.346 129 H C -1.473 174.002 175.328 0.245 0.000 1.294 129 H CA -1.535 54.563 56.048 0.083 0.000 1.141 129 H CB 0.756 30.518 29.762 -0.000 0.000 1.872 129 H HN 1.117 nan 8.280 nan 0.000 0.541 130 C N 1.753 121.381 119.300 0.546 0.000 2.652 130 C HA 0.737 5.203 4.460 0.009 0.000 0.412 130 C C 0.752 175.939 174.990 0.328 0.000 1.294 130 C CA 0.706 59.944 59.018 0.367 0.000 2.127 130 C CB -1.067 26.825 27.740 0.254 0.000 2.691 130 C HN 0.954 nan 8.230 nan 0.000 0.615 131 A N 6.542 129.458 122.820 0.161 0.000 3.422 131 A HA 0.514 4.839 4.320 0.009 0.000 0.271 131 A C -2.902 174.685 177.584 0.004 0.000 1.104 131 A CA -0.685 51.430 52.037 0.130 0.000 0.899 131 A CB 0.198 19.302 19.000 0.174 0.000 1.309 131 A HN 0.717 nan 8.150 nan 0.000 0.580 132 P HA 0.212 nan 4.420 nan 0.000 0.281 132 P C -0.044 177.201 177.300 -0.092 0.000 1.252 132 P CA -0.047 62.950 63.100 -0.172 0.000 0.778 132 P CB 0.661 32.113 31.700 -0.415 0.000 0.895 133 E N 2.148 122.321 120.200 -0.044 0.000 2.529 133 E HA 0.110 4.465 4.350 0.009 0.000 0.259 133 E C 1.211 177.807 176.600 -0.006 0.000 0.966 133 E CA 1.142 57.536 56.400 -0.011 0.000 0.937 133 E CB -0.369 29.328 29.700 -0.005 0.000 0.923 133 E HN 0.791 nan 8.360 nan 0.000 0.468 134 G N 3.928 112.742 108.800 0.023 0.000 2.267 134 G HA2 -0.305 3.661 3.960 0.009 0.000 0.257 134 G HA3 -0.305 3.661 3.960 0.009 0.000 0.257 134 G C 0.592 175.546 174.900 0.091 0.000 0.998 134 G CA 0.700 45.826 45.100 0.043 0.000 0.620 134 G HN 0.624 nan 8.290 nan 0.000 0.529 135 M N -0.522 119.137 119.600 0.097 0.000 2.875 135 M HA 0.592 5.077 4.480 0.009 0.000 0.403 135 M C 1.236 177.689 176.300 0.255 0.000 1.304 135 M CA -0.361 55.091 55.300 0.253 0.000 0.854 135 M CB 0.551 33.391 32.600 0.400 0.000 1.415 135 M HN -0.075 nan 8.290 nan 0.000 0.505 136 V N 1.913 121.918 119.914 0.152 0.000 2.233 136 V HA -0.135 3.991 4.120 0.009 0.000 0.247 136 V C -0.200 176.011 176.094 0.196 0.000 1.050 136 V CA 2.303 64.692 62.300 0.147 0.000 1.010 136 V CB -1.880 30.018 31.823 0.124 0.000 0.637 136 V HN 0.408 nan 8.190 nan 0.000 0.444 137 P HA -0.196 nan 4.420 nan 0.000 0.218 137 P C 1.437 178.888 177.300 0.252 0.000 1.149 137 P CA 1.702 64.890 63.100 0.147 0.000 0.817 137 P CB -0.194 31.553 31.700 0.077 0.000 0.785 138 W N 1.309 122.695 121.300 0.142 0.000 2.355 138 W HA -0.164 4.502 4.660 0.010 0.000 0.309 138 W C 2.471 179.093 176.519 0.172 0.000 1.206 138 W CA 1.580 59.023 57.345 0.164 0.000 1.284 138 W CB -1.392 28.233 29.460 0.275 0.000 1.145 138 W HN 0.096 nan 8.180 nan 0.000 0.502 139 H N -1.171 117.894 119.070 -0.010 0.000 2.387 139 H HA -0.139 4.422 4.556 0.009 0.000 0.299 139 H C 2.170 177.462 175.328 -0.059 0.000 1.090 139 H CA 1.979 57.921 56.048 -0.176 0.000 1.332 139 H CB -0.421 29.309 29.762 -0.052 0.000 1.386 139 H HN 0.024 nan 8.280 nan 0.000 0.516 140 V N 1.218 121.228 119.914 0.160 0.000 2.270 140 V HA -0.217 3.909 4.120 0.009 0.000 0.245 140 V C 2.876 179.059 176.094 0.149 0.000 1.043 140 V CA 1.725 64.096 62.300 0.118 0.000 1.014 140 V CB -0.617 31.208 31.823 0.003 0.000 0.645 140 V HN 0.394 nan 8.190 nan 0.000 0.447 141 V N -2.178 117.833 119.914 0.161 0.000 2.913 141 V HA -0.096 4.030 4.120 0.009 0.000 0.260 141 V C 1.999 178.207 176.094 0.190 0.000 1.098 141 V CA 2.053 64.499 62.300 0.243 0.000 1.121 141 V CB -0.556 31.463 31.823 0.328 0.000 0.714 141 V HN 0.463 nan 8.190 nan 0.000 0.487 142 S N 0.495 116.216 115.700 0.035 0.000 2.562 142 S HA 0.413 4.889 4.470 0.009 0.000 0.221 142 S C 1.533 176.041 174.600 -0.154 0.000 0.975 142 S CA 0.939 59.075 58.200 -0.108 0.000 0.918 142 S CB 0.356 63.326 63.200 -0.383 0.000 0.772 142 S HN 1.287 nan 8.310 nan 0.000 0.531 143 G N 0.769 109.533 108.800 -0.059 0.000 2.273 143 G HA2 -0.126 3.839 3.960 0.009 0.000 0.162 143 G HA3 -0.126 3.839 3.960 0.009 0.000 0.162 143 G C 0.128 175.040 174.900 0.019 0.000 1.006 143 G CA -0.614 44.386 45.100 -0.166 0.000 0.704 143 G HN 0.312 nan 8.290 nan 0.000 0.487 144 M N 2.791 122.423 119.600 0.055 0.000 3.213 144 M HA 0.446 4.932 4.480 0.009 0.000 0.275 144 M C 0.474 177.032 176.300 0.429 0.000 1.424 144 M CA 0.472 55.825 55.300 0.088 0.000 1.561 144 M CB -0.543 31.963 32.600 -0.158 0.000 1.109 144 M HN 0.661 nan 8.290 nan 0.000 0.552 145 S N -0.115 115.832 115.700 0.412 0.000 2.565 145 S HA 0.978 5.454 4.470 0.009 0.000 0.269 145 S C -0.512 173.959 174.600 -0.215 0.000 1.153 145 S CA -0.372 57.873 58.200 0.074 0.000 0.835 145 S CB 2.530 65.731 63.200 0.001 0.000 1.122 145 S HN 0.650 nan 8.310 nan 0.000 0.462 146 G N 0.039 108.285 108.800 -0.923 0.000 2.554 146 G HA2 0.639 4.605 3.960 0.009 0.000 0.306 146 G HA3 0.639 4.605 3.960 0.009 0.000 0.306 146 G C -1.600 172.773 174.900 -0.878 0.000 1.320 146 G CA -0.521 44.055 45.100 -0.874 0.000 0.800 146 G HN 0.903 nan 8.290 nan 0.000 0.481 147 T N 0.389 114.750 114.554 -0.321 0.000 2.841 147 T HA 0.540 4.896 4.350 0.009 0.000 0.283 147 T C -0.947 173.882 174.700 0.215 0.000 1.000 147 T CA -0.285 61.784 62.100 -0.053 0.000 0.977 147 T CB 1.724 70.569 68.868 -0.039 0.000 0.979 147 T HN 0.612 nan 8.240 nan 0.000 0.446 148 L N 3.955 125.360 121.223 0.302 0.000 2.265 148 L HA 0.670 5.016 4.340 0.009 0.000 0.289 148 L C -0.443 176.558 176.870 0.219 0.000 1.033 148 L CA -0.453 54.550 54.840 0.273 0.000 0.814 148 L CB 0.853 43.147 42.059 0.392 0.000 1.203 148 L HN 0.724 nan 8.230 nan 0.000 0.423 149 M N 5.872 125.535 119.600 0.105 0.000 2.129 149 M HA 0.493 4.979 4.480 0.009 0.000 0.348 149 M C -1.459 174.894 176.300 0.087 0.000 1.116 149 M CA -0.577 54.780 55.300 0.096 0.000 1.022 149 M CB 1.103 33.707 32.600 0.007 0.000 1.599 149 M HN 0.426 nan 8.290 nan 0.000 0.449 150 V N 7.161 127.186 119.914 0.185 0.000 2.294 150 V HA 0.338 4.463 4.120 0.009 0.000 0.272 150 V C -0.132 176.071 176.094 0.181 0.000 1.027 150 V CA -0.621 61.760 62.300 0.134 0.000 0.823 150 V CB 0.775 32.698 31.823 0.167 0.000 1.030 150 V HN 0.813 nan 8.190 nan 0.000 0.457 151 L N 7.397 128.625 121.223 0.008 0.000 2.371 151 L HA 0.405 4.750 4.340 0.009 0.000 0.272 151 L C -2.136 174.783 176.870 0.082 0.000 1.124 151 L CA -1.651 53.188 54.840 -0.002 0.000 0.816 151 L CB 1.195 43.148 42.059 -0.176 0.000 1.129 151 L HN 0.375 nan 8.230 nan 0.000 0.448 152 P HA 0.047 nan 4.420 nan 0.000 0.269 152 P C 0.101 177.485 177.300 0.140 0.000 1.209 152 P CA -0.201 62.953 63.100 0.091 0.000 0.776 152 P CB 0.577 32.297 31.700 0.034 0.000 0.876 153 R N 1.737 122.310 120.500 0.121 0.000 2.120 153 R HA -0.171 4.175 4.340 0.009 0.000 0.234 153 R C 0.963 177.282 176.300 0.032 0.000 1.123 153 R CA 1.572 57.725 56.100 0.088 0.000 0.975 153 R CB -0.283 30.032 30.300 0.024 0.000 0.866 153 R HN 0.424 nan 8.270 nan 0.000 0.446 154 D N -0.386 120.027 120.400 0.021 0.000 2.358 154 D HA 0.168 4.813 4.640 0.009 0.000 0.224 154 D C -0.117 176.176 176.300 -0.013 0.000 1.123 154 D CA 0.799 54.796 54.000 -0.005 0.000 0.833 154 D CB 0.338 41.131 40.800 -0.011 0.000 0.946 154 D HN 0.438 nan 8.370 nan 0.000 0.505 155 G N -0.034 108.765 108.800 -0.001 0.000 2.828 155 G HA2 -0.234 3.732 3.960 0.009 0.000 0.463 155 G HA3 -0.234 3.732 3.960 0.009 0.000 0.463 155 G C -0.334 174.502 174.900 -0.107 0.000 1.394 155 G CA -0.443 44.627 45.100 -0.049 0.000 0.862 155 G HN 0.261 nan 8.290 nan 0.000 0.540 156 L N 0.387 121.507 121.223 -0.172 0.000 2.461 156 L HA 0.472 4.817 4.340 0.009 0.000 0.272 156 L C 0.616 177.452 176.870 -0.057 0.000 1.197 156 L CA -0.211 54.504 54.840 -0.209 0.000 0.836 156 L CB 0.503 42.405 42.059 -0.263 0.000 1.105 156 L HN 0.443 nan 8.230 nan 0.000 0.477 157 K N 1.350 121.762 120.400 0.019 0.000 2.422 157 K HA 0.331 4.656 4.320 0.009 0.000 0.251 157 K C -0.984 175.574 176.600 -0.071 0.000 0.933 157 K CA -0.861 55.416 56.287 -0.018 0.000 0.798 157 K CB 2.106 34.601 32.500 -0.008 0.000 1.238 157 K HN 0.595 nan 8.250 nan 0.000 0.428 158 D N 0.972 121.189 120.400 -0.306 0.000 2.433 158 D HA 0.186 4.832 4.640 0.009 0.000 0.255 158 D C -1.738 174.348 176.300 -0.356 0.000 1.226 158 D CA -1.585 52.026 54.000 -0.648 0.000 1.015 158 D CB 0.212 40.404 40.800 -1.014 0.000 1.091 158 D HN 0.067 nan 8.370 nan 0.000 0.527 159 P HA -0.074 nan 4.420 nan 0.000 0.222 159 P C 0.648 177.906 177.300 -0.071 0.000 1.147 159 P CA 1.304 64.328 63.100 -0.127 0.000 0.790 159 P CB 0.156 31.829 31.700 -0.045 0.000 0.780 160 Q N -1.733 118.014 119.800 -0.089 0.000 2.360 160 Q HA 0.335 4.681 4.340 0.009 0.000 0.202 160 Q C 1.309 177.281 176.000 -0.047 0.000 0.915 160 Q CA 0.649 56.425 55.803 -0.045 0.000 0.943 160 Q CB -0.559 28.164 28.738 -0.025 0.000 1.064 160 Q HN 0.174 nan 8.270 nan 0.000 0.511 161 G N 0.357 109.116 108.800 -0.067 0.000 2.143 161 G HA2 -0.306 3.660 3.960 0.009 0.000 0.249 161 G HA3 -0.306 3.660 3.960 0.009 0.000 0.249 161 G C -0.100 174.766 174.900 -0.056 0.000 0.981 161 G CA -0.030 45.041 45.100 -0.048 0.000 0.665 161 G HN 0.241 nan 8.290 nan 0.000 0.528 162 K N 1.220 121.570 120.400 -0.083 0.000 2.237 162 K HA 0.405 4.731 4.320 0.009 0.000 0.270 162 K C -2.154 174.396 176.600 -0.084 0.000 1.015 162 K CA -1.598 54.647 56.287 -0.071 0.000 0.949 162 K CB 0.987 33.449 32.500 -0.064 0.000 0.976 162 K HN 0.066 nan 8.250 nan 0.000 0.472 163 P HA 0.077 nan 4.420 nan 0.000 0.268 163 P C -0.789 176.497 177.300 -0.023 0.000 1.205 163 P CA 0.265 63.344 63.100 -0.035 0.000 0.771 163 P CB 0.569 32.257 31.700 -0.020 0.000 0.858 164 L N 3.321 124.536 121.223 -0.014 0.000 2.354 164 L HA 0.605 4.951 4.340 0.009 0.000 0.264 164 L C 0.384 177.303 176.870 0.081 0.000 1.008 164 L CA -0.783 54.069 54.840 0.020 0.000 0.819 164 L CB 2.077 44.114 42.059 -0.036 0.000 1.339 164 L HN 0.613 nan 8.230 nan 0.000 0.420 165 H N 0.296 119.362 119.070 -0.007 0.000 3.017 165 H HA 0.451 5.012 4.556 0.009 0.000 0.346 165 H C -2.008 173.338 175.328 0.031 0.000 1.286 165 H CA -0.820 55.175 56.048 -0.088 0.000 1.120 165 H CB 1.676 31.344 29.762 -0.157 0.000 1.860 165 H HN 0.504 nan 8.280 nan 0.000 0.542 166 Y N -0.578 119.688 120.300 -0.057 0.000 2.524 166 Y HA 0.432 4.988 4.550 0.009 0.000 0.344 166 Y C 0.046 175.990 175.900 0.074 0.000 1.012 166 Y CA -1.132 56.921 58.100 -0.078 0.000 1.068 166 Y CB 1.219 39.656 38.460 -0.038 0.000 1.249 166 Y HN 0.451 nan 8.280 nan 0.000 0.468 167 D N 0.661 121.161 120.400 0.166 0.000 2.327 167 D HA 0.076 4.721 4.640 0.009 0.000 0.205 167 D C 0.065 176.415 176.300 0.082 0.000 0.989 167 D CA 0.746 54.813 54.000 0.111 0.000 0.873 167 D CB 0.472 41.340 40.800 0.114 0.000 0.955 167 D HN 0.511 nan 8.370 nan 0.000 0.515 168 R N 0.017 120.596 120.500 0.132 0.000 2.604 168 R HA 0.560 4.906 4.340 0.009 0.000 0.270 168 R C -1.934 174.335 176.300 -0.051 0.000 1.052 168 R CA -0.430 55.660 56.100 -0.016 0.000 0.902 168 R CB 1.789 32.006 30.300 -0.138 0.000 1.233 168 R HN -0.105 nan 8.270 nan 0.000 0.455 169 A N 3.169 125.890 122.820 -0.166 0.000 2.342 169 A HA 0.751 5.076 4.320 0.009 0.000 0.323 169 A C -1.670 175.701 177.584 -0.355 0.000 1.125 169 A CA -0.414 51.479 52.037 -0.239 0.000 0.785 169 A CB 0.795 19.710 19.000 -0.142 0.000 1.221 169 A HN 0.556 nan 8.150 nan 0.000 0.463 170 Y N -0.195 120.081 120.300 -0.040 0.000 2.499 170 Y HA 0.676 5.231 4.550 0.008 0.000 0.347 170 Y C 0.558 176.419 175.900 -0.064 0.000 0.987 170 Y CA -0.542 57.536 58.100 -0.036 0.000 1.044 170 Y CB 2.616 41.049 38.460 -0.045 0.000 1.245 170 Y HN 0.590 nan 8.280 nan 0.000 0.461 171 T N 3.859 118.492 114.554 0.132 0.000 2.812 171 T HA 0.732 5.088 4.350 0.009 0.000 0.282 171 T C -1.299 173.386 174.700 -0.025 0.000 0.990 171 T CA -0.396 61.721 62.100 0.028 0.000 0.960 171 T CB 0.045 68.925 68.868 0.020 0.000 0.948 171 T HN 0.402 nan 8.240 nan 0.000 0.438 172 I N 4.221 124.710 120.570 -0.134 0.000 2.410 172 I HA 0.535 4.711 4.170 0.009 0.000 0.286 172 I C 0.648 176.540 176.117 -0.375 0.000 1.009 172 I CA -0.395 60.723 61.300 -0.302 0.000 1.111 172 I CB 2.029 39.708 38.000 -0.535 0.000 1.262 172 I HN 0.725 nan 8.210 nan 0.000 0.443 173 G N 4.319 113.006 108.800 -0.187 0.000 2.335 173 G HA2 0.534 4.500 3.960 0.009 0.000 0.316 173 G HA3 0.534 4.500 3.960 0.009 0.000 0.316 173 G C -0.922 173.867 174.900 -0.185 0.000 1.129 173 G CA -0.375 44.611 45.100 -0.190 0.000 0.899 173 G HN 0.590 nan 8.290 nan 0.000 0.448 174 E N 1.876 121.838 120.200 -0.397 0.000 2.166 174 E HA 0.530 4.886 4.350 0.009 0.000 0.275 174 E C -1.321 175.047 176.600 -0.386 0.000 0.941 174 E CA -0.701 55.657 56.400 -0.070 0.000 0.784 174 E CB 0.982 30.788 29.700 0.176 0.000 1.115 174 E HN 0.269 nan 8.360 nan 0.000 0.399 175 F N 3.928 123.922 119.950 0.073 0.000 2.496 175 F HA 0.174 4.707 4.527 0.009 0.000 0.341 175 F C -0.358 175.445 175.800 0.005 0.000 1.134 175 F CA -1.118 56.900 58.000 0.031 0.000 0.968 175 F CB 1.251 40.257 39.000 0.010 0.000 1.205 175 F HN 0.347 nan 8.300 nan 0.000 0.436 176 D N 4.990 125.458 120.400 0.113 0.000 2.325 176 D HA 0.269 4.915 4.640 0.009 0.000 0.251 176 D C -0.396 175.861 176.300 -0.071 0.000 1.196 176 D CA 0.013 54.004 54.000 -0.015 0.000 0.866 176 D CB 1.301 42.113 40.800 0.021 0.000 1.101 176 D HN 0.380 nan 8.370 nan 0.000 0.476 177 L N 1.652 122.740 121.223 -0.226 0.000 2.334 177 L HA 0.370 4.716 4.340 0.009 0.000 0.272 177 L C -0.638 175.974 176.870 -0.429 0.000 1.020 177 L CA -1.188 53.563 54.840 -0.147 0.000 0.812 177 L CB 1.169 43.194 42.059 -0.056 0.000 1.264 177 L HN 0.355 nan 8.230 nan 0.000 0.439 178 Y N 2.242 122.609 120.300 0.112 0.000 2.584 178 Y HA 0.356 4.912 4.550 0.010 0.000 0.358 178 Y C -0.293 175.689 175.900 0.136 0.000 1.028 178 Y CA -0.723 57.449 58.100 0.120 0.000 1.148 178 Y CB 0.539 39.057 38.460 0.097 0.000 1.126 178 Y HN 0.248 nan 8.280 nan 0.000 0.658 179 I N 3.959 124.657 120.570 0.214 0.000 2.337 179 I HA 0.262 4.438 4.170 0.009 0.000 0.291 179 I C -2.323 174.014 176.117 0.366 0.000 1.046 179 I CA -3.124 58.310 61.300 0.224 0.000 1.324 179 I CB 0.438 38.434 38.000 -0.008 0.000 1.409 179 I HN 0.196 nan 8.210 nan 0.000 0.494 180 P HA 0.297 nan 4.420 nan 0.000 0.274 180 P C -0.579 176.887 177.300 0.276 0.000 1.237 180 P CA -0.442 62.834 63.100 0.294 0.000 0.793 180 P CB 0.951 32.824 31.700 0.287 0.000 0.977 181 K N 0.331 120.810 120.400 0.132 0.000 2.281 181 K HA 0.668 4.994 4.320 0.009 0.000 0.242 181 K C 0.411 177.010 176.600 -0.002 0.000 0.971 181 K CA -0.846 55.441 56.287 0.001 0.000 0.834 181 K CB 1.716 34.141 32.500 -0.124 0.000 1.181 181 K HN 0.540 nan 8.250 nan 0.000 0.435 182 G N 0.608 109.385 108.800 -0.039 0.000 2.537 182 G HA2 0.240 4.205 3.960 0.009 0.000 0.297 182 G HA3 0.240 4.205 3.960 0.009 0.000 0.297 182 G C -1.891 172.987 174.900 -0.038 0.000 1.310 182 G CA -1.195 43.887 45.100 -0.031 0.000 1.027 182 G HN 0.324 nan 8.290 nan 0.000 0.505 183 P HA -0.010 nan 4.420 nan 0.000 0.221 183 P C 1.031 178.308 177.300 -0.037 0.000 1.150 183 P CA 1.188 64.272 63.100 -0.028 0.000 0.800 183 P CB 0.127 31.816 31.700 -0.019 0.000 0.787 184 D N -1.183 119.191 120.400 -0.042 0.000 2.378 184 D HA 0.019 4.665 4.640 0.009 0.000 0.227 184 D C 1.483 177.742 176.300 -0.068 0.000 1.012 184 D CA 0.838 54.810 54.000 -0.048 0.000 0.905 184 D CB -1.133 39.642 40.800 -0.042 0.000 0.895 184 D HN 0.229 nan 8.370 nan 0.000 0.532 185 G N -0.129 108.619 108.800 -0.088 0.000 2.179 185 G HA2 -0.327 3.638 3.960 0.009 0.000 0.260 185 G HA3 -0.327 3.638 3.960 0.009 0.000 0.260 185 G C 0.121 174.896 174.900 -0.208 0.000 0.977 185 G CA 0.356 45.376 45.100 -0.133 0.000 0.641 185 G HN 0.511 nan 8.290 nan 0.000 0.533 186 K N -0.354 119.946 120.400 -0.167 0.000 2.110 186 K HA 0.546 4.872 4.320 0.009 0.000 0.263 186 K C -0.078 176.410 176.600 -0.186 0.000 0.975 186 K CA -0.943 55.237 56.287 -0.179 0.000 0.895 186 K CB 0.855 33.313 32.500 -0.071 0.000 1.060 186 K HN 0.119 nan 8.250 nan 0.000 0.448 187 Y N 1.821 122.125 120.300 0.006 0.000 2.610 187 Y HA -0.037 4.518 4.550 0.009 0.000 0.332 187 Y C 0.722 176.592 175.900 -0.049 0.000 1.201 187 Y CA 0.346 58.453 58.100 0.012 0.000 1.465 187 Y CB 0.276 38.767 38.460 0.052 0.000 1.283 187 Y HN 0.251 nan 8.280 nan 0.000 0.563 188 K N 2.735 123.183 120.400 0.080 0.000 2.270 188 K HA 0.071 4.397 4.320 0.009 0.000 0.276 188 K C -0.540 175.878 176.600 -0.303 0.000 1.023 188 K CA -0.449 55.718 56.287 -0.199 0.000 0.955 188 K CB 0.514 32.786 32.500 -0.381 0.000 0.975 188 K HN 0.607 nan 8.250 nan 0.000 0.471 189 D N 2.448 122.636 120.400 -0.353 0.000 2.308 189 D HA 0.175 4.821 4.640 0.009 0.000 0.242 189 D C -1.232 174.851 176.300 -0.360 0.000 1.059 189 D CA -0.427 53.431 54.000 -0.237 0.000 0.830 189 D CB 0.721 41.464 40.800 -0.095 0.000 1.161 189 D HN 0.287 nan 8.370 nan 0.000 0.494 190 Y N 0.994 121.323 120.300 0.047 0.000 2.387 190 Y HA 0.410 4.965 4.550 0.009 0.000 0.336 190 Y C 1.243 177.169 175.900 0.042 0.000 1.067 190 Y CA -0.817 57.313 58.100 0.050 0.000 1.114 190 Y CB 2.126 40.627 38.460 0.069 0.000 1.208 190 Y HN 0.494 nan 8.280 nan 0.000 0.458 191 A N 1.473 124.407 122.820 0.190 0.000 1.968 191 A HA 0.039 4.364 4.320 0.009 0.000 0.217 191 A C 0.928 178.581 177.584 0.115 0.000 1.169 191 A CA 1.700 53.806 52.037 0.116 0.000 0.638 191 A CB -0.524 18.527 19.000 0.085 0.000 0.812 191 A HN 0.719 nan 8.150 nan 0.000 0.446 192 T N -5.186 109.455 114.554 0.144 0.000 2.883 192 T HA 0.479 4.835 4.350 0.009 0.000 0.296 192 T C 0.581 175.359 174.700 0.128 0.000 1.117 192 T CA -0.183 61.983 62.100 0.110 0.000 1.006 192 T CB 1.031 69.950 68.868 0.086 0.000 1.191 192 T HN 0.134 nan 8.240 nan 0.000 0.508 193 L N 1.930 123.222 121.223 0.116 0.000 2.012 193 L HA 0.121 4.467 4.340 0.009 0.000 0.210 193 L C 2.782 179.807 176.870 0.257 0.000 1.073 193 L CA 2.714 57.655 54.840 0.169 0.000 0.748 193 L CB -1.379 40.741 42.059 0.102 0.000 0.891 193 L HN 0.963 nan 8.230 nan 0.000 0.431 194 A N -0.968 121.961 122.820 0.182 0.000 1.940 194 A HA -0.240 4.085 4.320 0.009 0.000 0.219 194 A C 2.161 179.758 177.584 0.021 0.000 1.176 194 A CA 1.872 53.981 52.037 0.119 0.000 0.631 194 A CB -0.650 18.387 19.000 0.061 0.000 0.814 194 A HN 0.641 nan 8.150 nan 0.000 0.446 195 E N 0.143 120.355 120.200 0.019 0.000 2.274 195 E HA -0.107 4.248 4.350 0.009 0.000 0.194 195 E C 2.135 178.528 176.600 -0.345 0.000 0.996 195 E CA 0.998 57.380 56.400 -0.029 0.000 0.840 195 E CB -0.104 29.669 29.700 0.121 0.000 0.772 195 E HN 0.821 nan 8.360 nan 0.000 0.491 196 S N -0.156 115.231 115.700 -0.522 0.000 2.489 196 S HA -0.160 4.316 4.470 0.009 0.000 0.228 196 S C 1.851 176.113 174.600 -0.563 0.000 0.995 196 S CA 0.224 57.793 58.200 -1.051 0.000 0.934 196 S CB -0.314 62.606 63.200 -0.467 0.000 0.771 196 S HN 0.384 nan 8.310 nan 0.000 0.522 197 Y N 2.945 122.909 120.300 -0.561 0.000 2.049 197 Y HA 0.031 4.587 4.550 0.009 0.000 0.277 197 Y C 2.527 178.083 175.900 -0.573 0.000 1.143 197 Y CA 1.567 59.156 58.100 -0.851 0.000 1.115 197 Y CB -1.141 36.687 38.460 -1.054 0.000 0.975 197 Y HN 0.257 nan 8.280 nan 0.000 0.487 198 G N -0.256 108.273 108.800 -0.452 0.000 2.446 198 G HA2 -0.280 3.686 3.960 0.009 0.000 0.217 198 G HA3 -0.280 3.686 3.960 0.009 0.000 0.217 198 G C 1.322 176.020 174.900 -0.336 0.000 1.168 198 G CA 1.222 46.075 45.100 -0.411 0.000 0.771 198 G HN 0.429 nan 8.290 nan 0.000 0.551 199 D N 0.067 120.334 120.400 -0.222 0.000 2.144 199 D HA -0.054 4.591 4.640 0.009 0.000 0.199 199 D C 2.745 178.981 176.300 -0.106 0.000 0.984 199 D CA 1.349 55.297 54.000 -0.088 0.000 0.834 199 D CB -0.511 40.337 40.800 0.080 0.000 0.955 199 D HN 0.223 nan 8.370 nan 0.000 0.465 200 T N 0.395 114.827 114.554 -0.204 0.000 2.777 200 T HA -0.078 4.278 4.350 0.009 0.000 0.266 200 T C 2.245 176.821 174.700 -0.207 0.000 1.040 200 T CA 0.577 62.600 62.100 -0.127 0.000 1.141 200 T CB -0.256 68.553 68.868 -0.099 0.000 0.868 200 T HN -0.032 nan 8.240 nan 0.000 0.444 201 V N 1.522 121.175 119.914 -0.436 0.000 2.332 201 V HA -0.255 3.870 4.120 0.009 0.000 0.248 201 V C 2.629 178.583 176.094 -0.233 0.000 1.055 201 V CA 1.975 64.031 62.300 -0.406 0.000 1.038 201 V CB -0.698 30.756 31.823 -0.615 0.000 0.651 201 V HN 0.495 nan 8.190 nan 0.000 0.450 202 Q N -0.278 119.410 119.800 -0.186 0.000 2.061 202 Q HA -0.201 4.144 4.340 0.009 0.000 0.204 202 Q C 2.198 178.173 176.000 -0.042 0.000 0.984 202 Q CA 2.538 58.283 55.803 -0.097 0.000 0.846 202 Q CB -0.146 28.552 28.738 -0.068 0.000 0.902 202 Q HN 0.524 nan 8.270 nan 0.000 0.421 203 V N 0.662 120.577 119.914 0.002 0.000 2.295 203 V HA -0.319 3.806 4.120 0.009 0.000 0.246 203 V C 2.367 178.504 176.094 0.072 0.000 1.049 203 V CA 2.081 64.440 62.300 0.098 0.000 1.024 203 V CB -0.611 31.335 31.823 0.205 0.000 0.648 203 V HN 0.465 nan 8.190 nan 0.000 0.447 204 M N -0.461 119.069 119.600 -0.118 0.000 2.089 204 M HA -0.255 4.231 4.480 0.009 0.000 0.257 204 M C 2.394 178.537 176.300 -0.261 0.000 1.071 204 M CA 2.024 57.036 55.300 -0.480 0.000 1.096 204 M CB -0.542 31.786 32.600 -0.453 0.000 1.330 204 M HN 0.200 nan 8.290 nan 0.000 0.403 205 R N -0.340 120.074 120.500 -0.144 0.000 2.241 205 R HA -0.102 4.244 4.340 0.009 0.000 0.224 205 R C 2.156 178.437 176.300 -0.033 0.000 1.101 205 R CA 1.702 57.751 56.100 -0.085 0.000 0.995 205 R CB -0.745 29.512 30.300 -0.073 0.000 0.870 205 R HN 0.563 nan 8.270 nan 0.000 0.463 206 T N -1.535 113.021 114.554 0.002 0.000 3.085 206 T HA 0.039 4.395 4.350 0.009 0.000 0.263 206 T C 1.181 175.924 174.700 0.073 0.000 1.127 206 T CA 0.399 62.525 62.100 0.044 0.000 1.103 206 T CB -0.169 68.742 68.868 0.072 0.000 0.921 206 T HN 0.314 nan 8.240 nan 0.000 0.510 207 L N -0.093 121.179 121.223 0.082 0.000 4.429 207 L HA -0.145 4.200 4.340 0.009 0.000 0.422 207 L C -0.378 176.637 176.870 0.243 0.000 1.149 207 L CA 0.746 55.668 54.840 0.138 0.000 0.972 207 L CB -2.862 39.242 42.059 0.075 0.000 2.059 207 L HN 0.376 nan 8.230 nan 0.000 0.870 208 T N 0.474 115.195 114.554 0.279 0.000 2.842 208 T HA 0.489 4.844 4.350 0.009 0.000 0.308 208 T C -2.268 172.516 174.700 0.140 0.000 1.041 208 T CA -1.177 61.031 62.100 0.179 0.000 0.964 208 T CB 1.653 70.583 68.868 0.104 0.000 0.972 208 T HN -0.120 nan 8.240 nan 0.000 0.460 209 P HA 0.151 nan 4.420 nan 0.000 0.271 209 P C 0.914 178.088 177.300 -0.211 0.000 1.216 209 P CA -0.307 62.490 63.100 -0.506 0.000 0.776 209 P CB 0.744 32.154 31.700 -0.483 0.000 0.881 210 S N 1.493 117.099 115.700 -0.157 0.000 2.414 210 S HA -0.043 4.432 4.470 0.009 0.000 0.227 210 S C 0.536 174.937 174.600 -0.331 0.000 1.022 210 S CA 0.740 58.900 58.200 -0.066 0.000 0.958 210 S CB -0.615 62.681 63.200 0.161 0.000 0.797 210 S HN 0.537 nan 8.310 nan 0.000 0.493 211 H N -0.512 118.448 119.070 -0.183 0.000 2.930 211 H HA 0.583 5.145 4.556 0.009 0.000 0.371 211 H C -1.411 173.816 175.328 -0.167 0.000 1.169 211 H CA -0.934 55.015 56.048 -0.164 0.000 1.157 211 H CB 1.745 31.400 29.762 -0.177 0.000 1.789 211 H HN 0.151 nan 8.280 nan 0.000 0.547 212 I N 2.754 123.308 120.570 -0.026 0.000 2.468 212 I HA 0.240 4.415 4.170 0.009 0.000 0.285 212 I C -0.272 175.812 176.117 -0.056 0.000 1.039 212 I CA -0.966 60.311 61.300 -0.038 0.000 1.074 212 I CB 1.948 39.906 38.000 -0.070 0.000 1.228 212 I HN 0.240 nan 8.210 nan 0.000 0.436 213 V N 2.055 121.991 119.914 0.037 0.000 2.769 213 V HA 0.614 4.740 4.120 0.009 0.000 0.312 213 V C -0.809 175.428 176.094 0.238 0.000 1.061 213 V CA -0.717 61.596 62.300 0.022 0.000 0.931 213 V CB 2.156 33.995 31.823 0.026 0.000 1.010 213 V HN 0.338 nan 8.190 nan 0.000 0.433 214 F N 2.815 122.780 119.950 0.024 0.000 2.410 214 F HA 0.525 5.057 4.527 0.008 0.000 0.348 214 F C 1.090 176.925 175.800 0.060 0.000 1.106 214 F CA -0.781 57.240 58.000 0.036 0.000 1.163 214 F CB 0.248 39.239 39.000 -0.014 0.000 1.129 214 F HN 0.827 nan 8.300 nan 0.000 0.516 215 N N 1.728 120.618 118.700 0.316 0.000 2.716 215 N HA -0.185 4.561 4.740 0.009 0.000 0.250 215 N C 0.963 176.494 175.510 0.034 0.000 1.033 215 N CA 1.324 54.469 53.050 0.159 0.000 0.727 215 N CB -1.264 37.287 38.487 0.106 0.000 0.950 215 N HN 1.069 nan 8.380 nan 0.000 0.541 216 G N -1.826 106.959 108.800 -0.026 0.000 2.194 216 G HA2 -0.321 3.645 3.960 0.009 0.000 0.236 216 G HA3 -0.321 3.645 3.960 0.009 0.000 0.236 216 G C -0.019 174.819 174.900 -0.103 0.000 0.987 216 G CA 0.565 45.573 45.100 -0.154 0.000 0.635 216 G HN 0.750 nan 8.290 nan 0.000 0.520 217 K N -0.228 120.145 120.400 -0.047 0.000 2.598 217 K HA 0.476 4.802 4.320 0.009 0.000 0.271 217 K C -0.062 176.509 176.600 -0.049 0.000 0.947 217 K CA -0.641 55.608 56.287 -0.063 0.000 0.854 217 K CB 1.624 34.087 32.500 -0.062 0.000 1.401 217 K HN 0.297 nan 8.250 nan 0.000 0.415 218 V N 2.803 122.682 119.914 -0.059 0.000 2.584 218 V HA 0.111 4.236 4.120 0.009 0.000 0.303 218 V C 1.452 177.502 176.094 -0.073 0.000 1.035 218 V CA 1.901 64.157 62.300 -0.073 0.000 1.172 218 V CB 0.363 32.163 31.823 -0.038 0.000 0.896 218 V HN 1.091 nan 8.190 nan 0.000 0.486 219 G N 3.825 112.560 108.800 -0.109 0.000 2.148 219 G HA2 -0.241 3.724 3.960 0.009 0.000 0.254 219 G HA3 -0.241 3.724 3.960 0.009 0.000 0.254 219 G C 1.001 175.866 174.900 -0.058 0.000 0.981 219 G CA 0.527 45.567 45.100 -0.101 0.000 0.670 219 G HN 1.456 nan 8.290 nan 0.000 0.528 220 A N -0.485 122.317 122.820 -0.029 0.000 1.948 220 A HA 0.176 4.502 4.320 0.009 0.000 0.220 220 A C 1.830 179.422 177.584 0.013 0.000 1.177 220 A CA 1.700 53.739 52.037 0.005 0.000 0.636 220 A CB -0.168 18.853 19.000 0.035 0.000 0.815 220 A HN 1.008 nan 8.150 nan 0.000 0.449 221 L N 0.894 122.128 121.223 0.018 0.000 3.096 221 L HA 0.234 4.580 4.340 0.009 0.000 0.247 221 L C 0.215 177.075 176.870 -0.016 0.000 1.321 221 L CA -0.050 54.802 54.840 0.020 0.000 1.044 221 L CB -0.203 41.901 42.059 0.076 0.000 1.434 221 L HN 0.466 nan 8.230 nan 0.000 0.533 222 T N -4.371 110.170 114.554 -0.023 0.000 2.865 222 T HA 0.789 5.145 4.350 0.009 0.000 0.294 222 T C 0.605 175.352 174.700 0.078 0.000 1.119 222 T CA 0.037 62.146 62.100 0.015 0.000 1.007 222 T CB 2.569 71.363 68.868 -0.123 0.000 1.225 222 T HN 0.327 nan 8.240 nan 0.000 0.515 223 G N 1.322 110.209 108.800 0.145 0.000 2.591 223 G HA2 -0.093 3.872 3.960 0.009 0.000 0.298 223 G HA3 -0.093 3.872 3.960 0.009 0.000 0.298 223 G C 1.323 176.263 174.900 0.067 0.000 1.195 223 G CA 1.231 46.388 45.100 0.094 0.000 0.989 223 G HN 1.926 nan 8.290 nan 0.000 0.551 224 A N -0.062 122.787 122.820 0.048 0.000 2.076 224 A HA -0.009 4.316 4.320 0.009 0.000 0.220 224 A C 1.864 179.471 177.584 0.038 0.000 1.160 224 A CA 2.179 54.239 52.037 0.039 0.000 0.653 224 A CB -0.406 18.613 19.000 0.032 0.000 0.801 224 A HN 0.685 nan 8.150 nan 0.000 0.455 225 N N -0.213 118.508 118.700 0.036 0.000 2.214 225 N HA 0.279 5.025 4.740 0.009 0.000 0.214 225 N C 0.373 175.891 175.510 0.014 0.000 1.132 225 N CA 0.366 53.431 53.050 0.025 0.000 0.856 225 N CB 0.304 38.804 38.487 0.021 0.000 1.020 225 N HN 0.434 nan 8.380 nan 0.000 0.509 226 A N 1.393 124.233 122.820 0.034 0.000 2.555 226 A HA 0.159 4.484 4.320 0.009 0.000 0.233 226 A C 0.749 178.300 177.584 -0.054 0.000 1.060 226 A CA -0.011 52.046 52.037 0.034 0.000 0.759 226 A CB 0.180 19.239 19.000 0.098 0.000 0.995 226 A HN 0.245 nan 8.150 nan 0.000 0.506 227 L N 1.289 122.415 121.223 -0.161 0.000 2.473 227 L HA 0.390 4.735 4.340 0.009 0.000 0.268 227 L C 1.053 177.818 176.870 -0.174 0.000 1.215 227 L CA 0.141 54.728 54.840 -0.422 0.000 0.823 227 L CB 0.239 41.819 42.059 -0.799 0.000 1.099 227 L HN 0.918 nan 8.230 nan 0.000 0.483 228 T N -1.054 113.470 114.554 -0.049 0.000 2.906 228 T HA 0.885 5.240 4.350 0.009 0.000 0.295 228 T C -0.603 174.170 174.700 0.122 0.000 1.061 228 T CA -0.434 61.693 62.100 0.046 0.000 1.000 228 T CB 2.394 71.308 68.868 0.076 0.000 1.103 228 T HN 0.919 nan 8.240 nan 0.000 0.486 229 A N 1.071 123.871 122.820 -0.033 0.000 2.493 229 A HA 0.873 5.199 4.320 0.009 0.000 0.300 229 A C -1.310 176.215 177.584 -0.099 0.000 1.152 229 A CA -1.050 50.961 52.037 -0.044 0.000 0.643 229 A CB 1.031 19.963 19.000 -0.113 0.000 1.316 229 A HN 0.917 nan 8.150 nan 0.000 0.469 230 K N -0.475 119.904 120.400 -0.034 0.000 2.469 230 K HA 0.640 4.966 4.320 0.009 0.000 0.254 230 K C -0.669 175.968 176.600 0.060 0.000 0.939 230 K CA -0.623 55.665 56.287 0.002 0.000 0.812 230 K CB 1.770 34.292 32.500 0.036 0.000 1.301 230 K HN 1.109 nan 8.250 nan 0.000 0.433 231 V N 1.926 121.887 119.914 0.079 0.000 2.681 231 V HA 0.204 4.329 4.120 0.009 0.000 0.306 231 V C 1.712 177.859 176.094 0.089 0.000 1.077 231 V CA 2.177 64.548 62.300 0.118 0.000 1.224 231 V CB -0.021 31.860 31.823 0.097 0.000 0.879 231 V HN 1.261 nan 8.190 nan 0.000 0.494 232 G N 3.377 112.224 108.800 0.079 0.000 2.217 232 G HA2 -0.243 3.722 3.960 0.009 0.000 0.246 232 G HA3 -0.243 3.722 3.960 0.009 0.000 0.246 232 G C 0.174 175.108 174.900 0.056 0.000 0.990 232 G CA 0.304 45.430 45.100 0.044 0.000 0.627 232 G HN 0.785 nan 8.290 nan 0.000 0.522 233 E N 1.016 121.277 120.200 0.102 0.000 2.301 233 E HA 0.564 4.920 4.350 0.009 0.000 0.275 233 E C -0.344 176.316 176.600 0.100 0.000 1.030 233 E CA -0.172 56.297 56.400 0.116 0.000 0.852 233 E CB 0.640 30.426 29.700 0.144 0.000 1.060 233 E HN 0.099 nan 8.360 nan 0.000 0.401 234 T N 3.455 118.038 114.554 0.048 0.000 2.767 234 T HA 0.336 4.692 4.350 0.009 0.000 0.284 234 T C -0.524 174.225 174.700 0.081 0.000 0.973 234 T CA -0.729 61.358 62.100 -0.022 0.000 0.996 234 T CB 0.829 69.596 68.868 -0.169 0.000 0.927 234 T HN 0.367 nan 8.240 nan 0.000 0.456 235 V N 2.507 122.484 119.914 0.104 0.000 2.547 235 V HA 0.766 4.892 4.120 0.009 0.000 0.299 235 V C -0.404 175.736 176.094 0.077 0.000 1.040 235 V CA -1.240 61.148 62.300 0.147 0.000 0.913 235 V CB 1.364 33.372 31.823 0.309 0.000 0.992 235 V HN 0.696 nan 8.190 nan 0.000 0.449 236 L N 5.415 126.622 121.223 -0.027 0.000 2.275 236 L HA 0.607 4.953 4.340 0.009 0.000 0.288 236 L C -0.625 176.204 176.870 -0.068 0.000 1.046 236 L CA -0.107 54.640 54.840 -0.156 0.000 0.805 236 L CB 0.919 42.573 42.059 -0.674 0.000 1.193 236 L HN 0.736 nan 8.230 nan 0.000 0.426 237 L N 7.078 128.304 121.223 0.005 0.000 2.295 237 L HA 0.469 4.815 4.340 0.009 0.000 0.281 237 L C -0.483 176.444 176.870 0.095 0.000 1.018 237 L CA -0.371 54.483 54.840 0.023 0.000 0.841 237 L CB 1.117 43.139 42.059 -0.062 0.000 1.218 237 L HN 0.575 nan 8.230 nan 0.000 0.424 238 I N 2.547 123.148 120.570 0.052 0.000 2.342 238 I HA 0.208 4.384 4.170 0.009 0.000 0.291 238 I C -0.228 175.948 176.117 0.099 0.000 1.010 238 I CA -0.166 61.175 61.300 0.069 0.000 1.308 238 I CB 0.821 38.820 38.000 -0.002 0.000 1.400 238 I HN 0.542 nan 8.210 nan 0.000 0.488 239 H N 4.617 123.720 119.070 0.056 0.000 2.727 239 H HA 0.454 5.016 4.556 0.009 0.000 0.330 239 H C -0.730 174.564 175.328 -0.056 0.000 0.986 239 H CA -0.503 55.554 56.048 0.015 0.000 1.251 239 H CB 1.171 31.005 29.762 0.120 0.000 1.493 239 H HN 0.649 nan 8.280 nan 0.000 0.515 240 S N 4.600 120.266 115.700 -0.057 0.000 2.501 240 S HA 0.425 4.901 4.470 0.009 0.000 0.301 240 S C -0.700 173.807 174.600 -0.154 0.000 1.096 240 S CA -0.983 57.156 58.200 -0.102 0.000 1.063 240 S CB 2.252 65.339 63.200 -0.188 0.000 1.042 240 S HN 0.634 nan 8.310 nan 0.000 0.494 241 Q N 1.032 120.744 119.800 -0.148 0.000 2.444 241 Q HA 0.483 4.828 4.340 0.009 0.000 0.251 241 Q C 0.057 175.943 176.000 -0.190 0.000 0.939 241 Q CA -0.421 55.260 55.803 -0.204 0.000 0.740 241 Q CB 1.592 30.259 28.738 -0.117 0.000 1.308 241 Q HN 0.960 nan 8.270 nan 0.000 0.461 242 A N 3.143 125.816 122.820 -0.245 0.000 2.167 242 A HA -0.031 4.294 4.320 0.009 0.000 0.214 242 A C 1.202 178.696 177.584 -0.150 0.000 1.151 242 A CA 1.479 53.398 52.037 -0.197 0.000 0.735 242 A CB 0.156 19.018 19.000 -0.230 0.000 0.802 242 A HN 0.623 nan 8.150 nan 0.000 0.467 243 N N -1.815 116.820 118.700 -0.108 0.000 2.272 243 N HA 0.141 4.886 4.740 0.009 0.000 0.228 243 N C 0.214 175.717 175.510 -0.011 0.000 1.206 243 N CA 0.044 53.067 53.050 -0.045 0.000 0.855 243 N CB 0.542 39.036 38.487 0.011 0.000 1.248 243 N HN 0.324 nan 8.380 nan 0.000 0.476 244 R N 0.224 120.708 120.500 -0.027 0.000 2.698 244 R HA 0.272 4.618 4.340 0.009 0.000 0.275 244 R C -1.505 174.752 176.300 -0.072 0.000 1.001 244 R CA -0.633 55.463 56.100 -0.007 0.000 0.896 244 R CB 0.990 31.319 30.300 0.048 0.000 1.218 244 R HN 0.023 nan 8.270 nan 0.000 0.462 245 D N 1.259 121.611 120.400 -0.081 0.000 2.423 245 D HA 0.114 4.759 4.640 0.009 0.000 0.238 245 D C -0.180 176.007 176.300 -0.189 0.000 1.142 245 D CA 0.782 54.640 54.000 -0.236 0.000 0.884 245 D CB 1.579 42.317 40.800 -0.104 0.000 1.199 245 D HN 0.407 nan 8.370 nan 0.000 0.438 246 T N -0.102 114.254 114.554 -0.330 0.000 2.841 246 T HA 0.576 4.932 4.350 0.009 0.000 0.296 246 T C -1.337 173.224 174.700 -0.232 0.000 1.166 246 T CA -0.999 60.982 62.100 -0.198 0.000 1.007 246 T CB 1.053 69.837 68.868 -0.141 0.000 1.253 246 T HN 0.492 nan 8.240 nan 0.000 0.511 247 R N 1.967 122.374 120.500 -0.154 0.000 2.547 247 R HA 0.418 4.763 4.340 0.009 0.000 0.280 247 R C -3.168 172.910 176.300 -0.370 0.000 1.630 247 R CA -1.825 54.200 56.100 -0.124 0.000 1.470 247 R CB 0.744 31.090 30.300 0.077 0.000 1.178 247 R HN 0.308 nan 8.270 nan 0.000 0.591 248 P HA 0.059 nan 4.420 nan 0.000 0.269 248 P C -1.067 175.542 177.300 -1.151 0.000 1.209 248 P CA 0.066 62.544 63.100 -1.036 0.000 0.776 248 P CB 0.499 31.446 31.700 -1.254 0.000 0.876 249 H N 1.121 119.683 119.070 -0.846 0.000 3.029 249 H HA 0.554 5.115 4.556 0.009 0.000 0.358 249 H C -1.920 173.341 175.328 -0.111 0.000 1.129 249 H CA -0.855 54.916 56.048 -0.461 0.000 1.230 249 H CB 0.792 30.486 29.762 -0.113 0.000 1.827 249 H HN 0.181 nan 8.280 nan 0.000 0.530 250 L N 6.337 127.317 121.223 -0.406 0.000 2.276 250 L HA 0.448 4.794 4.340 0.009 0.000 0.286 250 L C -1.010 175.691 176.870 -0.282 0.000 1.024 250 L CA -0.305 54.492 54.840 -0.072 0.000 0.826 250 L CB 0.394 42.460 42.059 0.012 0.000 1.211 250 L HN 0.648 nan 8.230 nan 0.000 0.422 251 I N 6.377 127.012 120.570 0.109 0.000 2.436 251 I HA 0.290 4.465 4.170 0.009 0.000 0.289 251 I C 1.350 177.567 176.117 0.165 0.000 1.083 251 I CA 0.666 62.097 61.300 0.220 0.000 1.372 251 I CB 0.369 38.549 38.000 0.300 0.000 1.408 251 I HN 0.921 nan 8.210 nan 0.000 0.516 252 G N 4.184 113.035 108.800 0.085 0.000 2.175 252 G HA2 -0.164 3.802 3.960 0.009 0.000 0.244 252 G HA3 -0.164 3.802 3.960 0.009 0.000 0.244 252 G C 0.283 175.290 174.900 0.178 0.000 0.982 252 G CA -0.155 44.985 45.100 0.067 0.000 0.641 252 G HN 0.969 nan 8.290 nan 0.000 0.527 253 G N -1.475 107.313 108.800 -0.020 0.000 3.243 253 G HA2 0.773 4.739 3.960 0.009 0.000 0.248 253 G HA3 0.773 4.739 3.960 0.009 0.000 0.248 253 G C -0.914 173.519 174.900 -0.778 0.000 1.267 253 G CA -0.201 44.698 45.100 -0.335 0.000 0.906 253 G HN 0.596 nan 8.290 nan 0.000 0.592 254 H N -2.548 116.104 119.070 -0.697 0.000 2.960 254 H HA 0.548 5.110 4.556 0.009 0.000 0.323 254 H C -0.025 175.152 175.328 -0.251 0.000 1.326 254 H CA -0.101 55.796 56.048 -0.252 0.000 1.124 254 H CB 1.789 31.520 29.762 -0.052 0.000 1.853 254 H HN 0.784 nan 8.280 nan 0.000 0.536 255 G N 0.340 109.142 108.800 0.004 0.000 2.475 255 G HA2 0.125 4.091 3.960 0.009 0.000 0.322 255 G HA3 0.125 4.091 3.960 0.009 0.000 0.322 255 G C -0.185 174.573 174.900 -0.237 0.000 1.044 255 G CA -0.346 44.522 45.100 -0.387 0.000 1.047 255 G HN 0.566 nan 8.290 nan 0.000 0.436 256 D N 2.036 122.364 120.400 -0.120 0.000 2.097 256 D HA -0.057 4.588 4.640 0.009 0.000 0.195 256 D C -0.002 175.882 176.300 -0.694 0.000 0.989 256 D CA 1.254 55.054 54.000 -0.333 0.000 0.827 256 D CB 0.210 40.873 40.800 -0.229 0.000 0.966 256 D HN 0.579 nan 8.370 nan 0.000 0.456 257 W N -0.377 120.778 121.300 -0.242 0.000 2.830 257 W HA 0.492 5.157 4.660 0.009 0.000 0.335 257 W C -1.223 174.992 176.519 -0.506 0.000 1.043 257 W CA -0.743 56.361 57.345 -0.401 0.000 1.239 257 W CB 1.713 30.930 29.460 -0.405 0.000 1.378 257 W HN -0.454 nan 8.180 nan 0.000 0.456 258 V N 2.765 122.460 119.914 -0.366 0.000 2.638 258 V HA 0.393 4.519 4.120 0.009 0.000 0.306 258 V C -0.846 175.050 176.094 -0.329 0.000 1.052 258 V CA -0.953 61.120 62.300 -0.379 0.000 0.885 258 V CB 1.916 33.396 31.823 -0.571 0.000 0.999 258 V HN 0.546 nan 8.190 nan 0.000 0.424 259 W N 4.075 125.370 121.300 -0.008 0.000 2.296 259 W HA 0.301 4.966 4.660 0.009 0.000 0.333 259 W C 1.226 177.737 176.519 -0.014 0.000 0.931 259 W CA -0.364 56.992 57.345 0.019 0.000 1.538 259 W CB 0.983 30.476 29.460 0.056 0.000 1.417 259 W HN 0.977 nan 8.180 nan 0.000 0.380 260 E N -0.277 120.019 120.200 0.161 0.000 2.204 260 E HA -0.176 4.180 4.350 0.009 0.000 0.194 260 E C 1.591 178.276 176.600 0.142 0.000 0.989 260 E CA 1.810 58.326 56.400 0.194 0.000 0.824 260 E CB -0.157 29.701 29.700 0.264 0.000 0.756 260 E HN 0.176 nan 8.360 nan 0.000 0.477 261 T N -3.170 111.449 114.554 0.108 0.000 3.100 261 T HA 0.307 4.662 4.350 0.009 0.000 0.253 261 T C 1.518 176.175 174.700 -0.072 0.000 1.118 261 T CA 0.191 62.310 62.100 0.032 0.000 1.058 261 T CB 0.342 69.234 68.868 0.040 0.000 0.953 261 T HN 0.458 nan 8.240 nan 0.000 0.515 262 G N 1.676 110.443 108.800 -0.056 0.000 2.137 262 G HA2 -0.189 3.776 3.960 0.009 0.000 0.237 262 G HA3 -0.189 3.776 3.960 0.009 0.000 0.237 262 G C -0.241 174.258 174.900 -0.668 0.000 1.002 262 G CA -0.226 44.699 45.100 -0.292 0.000 0.702 262 G HN 0.543 nan 8.290 nan 0.000 0.515 263 K N 0.034 120.168 120.400 -0.443 0.000 2.507 263 K HA 0.521 4.846 4.320 0.009 0.000 0.253 263 K C 0.443 176.870 176.600 -0.289 0.000 0.969 263 K CA -1.191 54.806 56.287 -0.483 0.000 0.908 263 K CB 0.758 33.113 32.500 -0.241 0.000 1.127 263 K HN -0.013 nan 8.250 nan 0.000 0.437 264 F N 0.861 120.623 119.950 -0.314 0.000 2.451 264 F HA -0.064 4.469 4.527 0.009 0.000 0.299 264 F C 1.990 177.754 175.800 -0.059 0.000 1.101 264 F CA 0.532 58.257 58.000 -0.460 0.000 1.436 264 F CB -0.619 38.058 39.000 -0.537 0.000 1.074 264 F HN 0.622 nan 8.300 nan 0.000 0.553 265 A N -0.679 122.233 122.820 0.154 0.000 2.168 265 A HA -0.041 4.285 4.320 0.009 0.000 0.215 265 A C 1.105 178.793 177.584 0.174 0.000 1.152 265 A CA 0.333 52.459 52.037 0.148 0.000 0.716 265 A CB -0.630 18.431 19.000 0.101 0.000 0.794 265 A HN 0.177 nan 8.150 nan 0.000 0.465 266 N N 1.232 120.070 118.700 0.230 0.000 2.524 266 N HA 0.301 5.047 4.740 0.009 0.000 0.283 266 N C -2.953 172.740 175.510 0.305 0.000 1.142 266 N CA -1.379 51.808 53.050 0.229 0.000 0.984 266 N CB 0.531 39.140 38.487 0.204 0.000 1.155 266 N HN 0.117 nan 8.380 nan 0.000 0.467 267 P HA 0.153 nan 4.420 nan 0.000 0.271 267 P C -2.446 174.794 177.300 -0.100 0.000 1.216 267 P CA -0.803 62.327 63.100 0.050 0.000 0.771 267 P CB -0.080 31.629 31.700 0.015 0.000 0.864 268 P HA 0.170 nan 4.420 nan 0.000 0.274 268 P C -0.345 176.865 177.300 -0.150 0.000 1.246 268 P CA -0.156 62.522 63.100 -0.703 0.000 0.795 268 P CB 0.933 31.820 31.700 -1.355 0.000 1.006 269 Q N 0.544 120.261 119.800 -0.138 0.000 2.227 269 Q HA 0.345 4.690 4.340 0.009 0.000 0.245 269 Q C 0.393 176.317 176.000 -0.126 0.000 0.926 269 Q CA -0.581 55.194 55.803 -0.048 0.000 0.895 269 Q CB 1.402 30.104 28.738 -0.060 0.000 1.230 269 Q HN 0.464 nan 8.270 nan 0.000 0.450 270 R N 0.306 120.647 120.500 -0.266 0.000 2.787 270 R HA 0.398 4.744 4.340 0.009 0.000 0.271 270 R C -0.781 175.288 176.300 -0.385 0.000 0.993 270 R CA -0.660 55.068 56.100 -0.619 0.000 0.993 270 R CB 1.035 30.648 30.300 -1.145 0.000 1.155 270 R HN 0.529 nan 8.270 nan 0.000 0.486 271 D N 0.219 120.379 120.400 -0.401 0.000 3.041 271 D HA -0.142 4.504 4.640 0.009 0.000 0.220 271 D C -0.313 175.952 176.300 -0.058 0.000 1.157 271 D CA 0.883 54.727 54.000 -0.259 0.000 0.876 271 D CB -1.067 39.572 40.800 -0.267 0.000 1.107 271 D HN 0.471 nan 8.370 nan 0.000 0.422 272 L N 1.005 122.218 121.223 -0.016 0.000 2.456 272 L HA 0.063 4.408 4.340 0.009 0.000 0.272 272 L C 2.242 179.306 176.870 0.323 0.000 1.189 272 L CA 0.180 55.107 54.840 0.145 0.000 0.846 272 L CB 0.485 42.645 42.059 0.170 0.000 1.111 272 L HN 0.112 nan 8.230 nan 0.000 0.475 273 E N 0.756 121.140 120.200 0.307 0.000 2.060 273 E HA 0.011 4.366 4.350 0.009 0.000 0.189 273 E C -0.170 176.654 176.600 0.374 0.000 0.974 273 E CA 0.556 57.132 56.400 0.293 0.000 0.808 273 E CB 0.222 30.051 29.700 0.214 0.000 0.768 273 E HN 0.606 nan 8.360 nan 0.000 0.453 274 T N 0.717 115.463 114.554 0.320 0.000 2.952 274 T HA 0.438 4.794 4.350 0.009 0.000 0.305 274 T C -1.441 173.447 174.700 0.314 0.000 1.064 274 T CA -0.878 61.316 62.100 0.156 0.000 1.008 274 T CB 1.102 69.966 68.868 -0.006 0.000 1.078 274 T HN 0.391 nan 8.240 nan 0.000 0.459 275 W N 1.495 122.849 121.300 0.090 0.000 2.869 275 W HA 0.881 5.547 4.660 0.008 0.000 0.345 275 W C -1.501 175.120 176.519 0.169 0.000 1.191 275 W CA -1.418 55.990 57.345 0.105 0.000 1.104 275 W CB 0.699 30.209 29.460 0.083 0.000 1.471 275 W HN 0.483 nan 8.180 nan 0.000 0.612 276 F N 2.542 122.611 119.950 0.198 0.000 2.536 276 F HA 0.516 5.049 4.527 0.009 0.000 0.322 276 F C -1.071 174.774 175.800 0.075 0.000 1.144 276 F CA -1.882 56.150 58.000 0.054 0.000 0.924 276 F CB 0.933 39.962 39.000 0.048 0.000 1.181 276 F HN 0.120 nan 8.300 nan 0.000 0.438 277 I N 6.216 126.533 120.570 -0.422 0.000 2.328 277 I HA 0.345 4.520 4.170 0.009 0.000 0.287 277 I C 0.170 175.899 176.117 -0.647 0.000 1.012 277 I CA -0.621 60.468 61.300 -0.352 0.000 1.195 277 I CB 1.142 39.003 38.000 -0.232 0.000 1.350 277 I HN 0.528 nan 8.210 nan 0.000 0.464 278 R N 3.410 123.634 120.500 -0.459 0.000 2.489 278 R HA 0.268 4.613 4.340 0.009 0.000 0.287 278 R C 0.879 177.054 176.300 -0.208 0.000 1.053 278 R CA -0.110 55.782 56.100 -0.347 0.000 1.036 278 R CB 0.344 30.593 30.300 -0.085 0.000 0.966 278 R HN 0.824 nan 8.270 nan 0.000 0.432 279 G N 1.041 109.741 108.800 -0.167 0.000 2.178 279 G HA2 0.261 4.226 3.960 0.009 0.000 0.244 279 G HA3 0.261 4.226 3.960 0.009 0.000 0.244 279 G C 0.872 175.752 174.900 -0.033 0.000 1.213 279 G CA 0.303 45.351 45.100 -0.087 0.000 0.912 279 G HN 0.846 nan 8.290 nan 0.000 0.474 280 G N 0.384 109.172 108.800 -0.020 0.000 2.140 280 G HA2 0.135 4.100 3.960 0.009 0.000 0.211 280 G HA3 0.135 4.100 3.960 0.009 0.000 0.211 280 G C 0.341 175.336 174.900 0.160 0.000 1.013 280 G CA 0.699 45.857 45.100 0.097 0.000 0.705 280 G HN 2.248 nan 8.290 nan 0.000 0.508 281 S N -1.678 114.038 115.700 0.027 0.000 2.625 281 S HA 0.968 5.444 4.470 0.009 0.000 0.271 281 S C -0.457 174.112 174.600 -0.052 0.000 1.161 281 S CA 0.223 58.433 58.200 0.016 0.000 0.820 281 S CB 2.057 65.251 63.200 -0.010 0.000 1.137 281 S HN 2.008 nan 8.310 nan 0.000 0.470 282 A N 0.163 122.940 122.820 -0.072 0.000 2.371 282 A HA 0.948 5.274 4.320 0.009 0.000 0.311 282 A C 0.177 177.720 177.584 -0.069 0.000 1.068 282 A CA -0.380 51.618 52.037 -0.066 0.000 0.744 282 A CB 1.185 20.134 19.000 -0.085 0.000 1.239 282 A HN 1.625 nan 8.150 nan 0.000 0.435 283 G N -0.463 108.356 108.800 0.031 0.000 2.685 283 G HA2 0.830 4.795 3.960 0.009 0.000 0.298 283 G HA3 0.830 4.795 3.960 0.009 0.000 0.298 283 G C -0.673 174.316 174.900 0.148 0.000 1.277 283 G CA -0.159 44.993 45.100 0.087 0.000 0.986 283 G HN 1.777 nan 8.290 nan 0.000 0.487 284 A N -1.019 121.925 122.820 0.207 0.000 2.427 284 A HA 0.894 5.220 4.320 0.009 0.000 0.298 284 A C -0.455 177.284 177.584 0.258 0.000 1.036 284 A CA -0.036 52.154 52.037 0.255 0.000 0.701 284 A CB 1.597 20.791 19.000 0.324 0.000 1.250 284 A HN 2.087 nan 8.150 nan 0.000 0.412 285 A N 2.193 125.094 122.820 0.135 0.000 2.393 285 A HA 0.747 5.073 4.320 0.009 0.000 0.306 285 A C -0.973 176.635 177.584 0.041 0.000 1.050 285 A CA -0.408 51.584 52.037 -0.076 0.000 0.724 285 A CB 0.875 19.593 19.000 -0.470 0.000 1.248 285 A HN 0.840 nan 8.150 nan 0.000 0.424 286 L N 2.016 123.283 121.223 0.074 0.000 2.307 286 L HA 0.551 4.896 4.340 0.009 0.000 0.282 286 L C -0.910 175.995 176.870 0.060 0.000 1.051 286 L CA -0.597 54.303 54.840 0.099 0.000 0.804 286 L CB 1.326 43.504 42.059 0.198 0.000 1.197 286 L HN 0.780 nan 8.230 nan 0.000 0.431 287 Y N 1.205 121.412 120.300 -0.155 0.000 2.433 287 Y HA 0.361 4.916 4.550 0.009 0.000 0.337 287 Y C -0.579 175.117 175.900 -0.340 0.000 1.026 287 Y CA -0.821 57.104 58.100 -0.291 0.000 1.037 287 Y CB 2.106 40.308 38.460 -0.430 0.000 1.245 287 Y HN 0.449 nan 8.280 nan 0.000 0.443 288 T N 7.345 121.350 114.554 -0.914 0.000 2.753 288 T HA 0.361 4.717 4.350 0.009 0.000 0.297 288 T C -0.636 173.441 174.700 -1.039 0.000 0.981 288 T CA -0.227 61.452 62.100 -0.702 0.000 0.956 288 T CB -0.399 68.243 68.868 -0.377 0.000 0.936 288 T HN 0.341 nan 8.240 nan 0.000 0.463 289 F N 2.611 122.279 119.950 -0.470 0.000 2.529 289 F HA 0.215 4.749 4.527 0.012 0.000 0.365 289 F C 1.692 177.399 175.800 -0.154 0.000 1.102 289 F CA 0.081 57.919 58.000 -0.269 0.000 1.271 289 F CB 0.745 39.694 39.000 -0.085 0.000 1.120 289 F HN 0.481 nan 8.300 nan 0.000 0.579 290 K N 1.098 121.568 120.400 0.116 0.000 2.412 290 K HA 0.163 4.488 4.320 0.009 0.000 0.202 290 K C -0.160 176.481 176.600 0.068 0.000 1.102 290 K CA 0.062 56.379 56.287 0.050 0.000 1.027 290 K CB 0.737 33.230 32.500 -0.011 0.000 0.931 290 K HN 0.516 nan 8.250 nan 0.000 0.557 291 Q N 1.000 120.935 119.800 0.225 0.000 2.347 291 Q HA 0.358 4.704 4.340 0.009 0.000 0.271 291 Q C -2.734 173.490 176.000 0.374 0.000 1.064 291 Q CA -2.045 53.853 55.803 0.158 0.000 0.800 291 Q CB 2.534 31.291 28.738 0.031 0.000 1.304 291 Q HN -0.028 nan 8.270 nan 0.000 0.438 292 P HA 0.568 nan 4.420 nan 0.000 0.278 292 P C -0.057 177.460 177.300 0.361 0.000 1.266 292 P CA 0.204 63.494 63.100 0.316 0.000 0.807 292 P CB 1.177 33.026 31.700 0.249 0.000 1.094 293 G N -1.446 107.510 108.800 0.260 0.000 2.343 293 G HA2 0.068 4.034 3.960 0.009 0.000 0.465 293 G HA3 0.068 4.034 3.960 0.009 0.000 0.465 293 G C -1.632 173.368 174.900 0.168 0.000 1.282 293 G CA -0.677 44.519 45.100 0.161 0.000 0.996 293 G HN 0.401 nan 8.290 nan 0.000 0.521 294 V N 1.179 121.126 119.914 0.055 0.000 2.364 294 V HA 0.564 4.689 4.120 0.009 0.000 0.272 294 V C -0.381 175.748 176.094 0.058 0.000 1.036 294 V CA -0.492 61.851 62.300 0.072 0.000 0.880 294 V CB 0.500 32.289 31.823 -0.056 0.000 0.991 294 V HN 0.569 nan 8.190 nan 0.000 0.460 295 Y N 2.431 122.785 120.300 0.090 0.000 2.403 295 Y HA 0.715 5.270 4.550 0.008 0.000 0.323 295 Y C 0.571 176.593 175.900 0.203 0.000 1.226 295 Y CA -0.696 57.505 58.100 0.168 0.000 1.235 295 Y CB 1.465 40.078 38.460 0.255 0.000 1.248 295 Y HN 0.674 nan 8.280 nan 0.000 0.489 296 A N 1.872 124.921 122.820 0.382 0.000 2.312 296 A HA 0.564 4.890 4.320 0.009 0.000 0.326 296 A C -2.023 175.802 177.584 0.401 0.000 1.172 296 A CA -0.534 51.740 52.037 0.395 0.000 0.821 296 A CB 0.313 19.494 19.000 0.302 0.000 1.166 296 A HN 0.663 nan 8.150 nan 0.000 0.493 297 Y N 3.506 123.949 120.300 0.239 0.000 2.328 297 Y HA 0.587 5.143 4.550 0.009 0.000 0.333 297 Y C -1.086 174.989 175.900 0.290 0.000 0.958 297 Y CA -1.386 56.846 58.100 0.219 0.000 1.167 297 Y CB 1.213 39.796 38.460 0.205 0.000 1.151 297 Y HN 0.774 nan 8.280 nan 0.000 0.470 298 L N 2.991 124.087 121.223 -0.211 0.000 2.568 298 L HA 0.573 4.919 4.340 0.009 0.000 0.257 298 L C -1.179 175.574 176.870 -0.196 0.000 1.024 298 L CA -1.310 53.437 54.840 -0.154 0.000 0.854 298 L CB 1.204 43.107 42.059 -0.259 0.000 1.460 298 L HN 0.554 nan 8.230 nan 0.000 0.409 299 N N 0.482 119.106 118.700 -0.126 0.000 2.442 299 N HA 0.048 4.794 4.740 0.009 0.000 0.265 299 N C 0.092 175.528 175.510 -0.123 0.000 1.138 299 N CA 0.247 53.224 53.050 -0.121 0.000 0.956 299 N CB 0.218 38.663 38.487 -0.070 0.000 1.067 299 N HN 0.801 nan 8.380 nan 0.000 0.474 300 H N 3.165 122.141 119.070 -0.155 0.000 2.592 300 H HA 0.066 4.628 4.556 0.009 0.000 0.291 300 H C -0.358 174.920 175.328 -0.084 0.000 1.052 300 H CA -0.029 55.938 56.048 -0.136 0.000 1.175 300 H CB -0.140 29.498 29.762 -0.207 0.000 1.378 300 H HN 0.521 nan 8.280 nan 0.000 0.576 301 N N 1.495 120.215 118.700 0.034 0.000 2.415 301 N HA -0.012 4.734 4.740 0.009 0.000 0.246 301 N C 1.087 176.577 175.510 -0.033 0.000 1.078 301 N CA -0.152 52.911 53.050 0.022 0.000 0.942 301 N CB 0.462 38.959 38.487 0.015 0.000 1.140 301 N HN 0.353 nan 8.380 nan 0.000 0.501 302 L N 3.816 125.023 121.223 -0.026 0.000 2.275 302 L HA -0.076 4.270 4.340 0.009 0.000 0.215 302 L C 1.921 178.846 176.870 0.092 0.000 1.119 302 L CA 0.697 55.548 54.840 0.019 0.000 0.790 302 L CB -0.099 41.965 42.059 0.009 0.000 0.919 302 L HN 0.571 nan 8.230 nan 0.000 0.443 303 I N -0.160 120.427 120.570 0.029 0.000 2.202 303 I HA -0.259 3.916 4.170 0.009 0.000 0.242 303 I C 2.396 178.502 176.117 -0.019 0.000 1.091 303 I CA 1.363 62.672 61.300 0.015 0.000 1.368 303 I CB -0.332 37.666 38.000 -0.003 0.000 1.058 303 I HN 0.231 nan 8.210 nan 0.000 0.410 304 E N 1.006 121.178 120.200 -0.046 0.000 2.118 304 E HA -0.232 4.123 4.350 0.009 0.000 0.195 304 E C 2.280 178.782 176.600 -0.162 0.000 0.992 304 E CA 1.362 57.709 56.400 -0.088 0.000 0.804 304 E CB -0.177 29.480 29.700 -0.071 0.000 0.741 304 E HN 0.554 nan 8.360 nan 0.000 0.458 305 A N 0.591 123.292 122.820 -0.199 0.000 1.832 305 A HA -0.095 4.230 4.320 0.009 0.000 0.214 305 A C 1.835 179.168 177.584 -0.419 0.000 1.204 305 A CA 1.031 52.828 52.037 -0.400 0.000 0.606 305 A CB -0.652 18.042 19.000 -0.509 0.000 0.849 305 A HN 0.156 nan 8.150 nan 0.000 0.445 306 F N -0.177 119.680 119.950 -0.155 0.000 2.270 306 F HA 0.044 4.577 4.527 0.009 0.000 0.295 306 F C 2.539 178.277 175.800 -0.104 0.000 1.087 306 F CA 1.188 59.116 58.000 -0.120 0.000 1.365 306 F CB 0.063 39.003 39.000 -0.100 0.000 1.056 306 F HN 0.152 nan 8.300 nan 0.000 0.506 307 E N -0.034 120.205 120.200 0.066 0.000 2.140 307 E HA 0.067 4.422 4.350 0.009 0.000 0.191 307 E C 2.223 178.786 176.600 -0.062 0.000 0.973 307 E CA 0.845 57.247 56.400 0.002 0.000 0.829 307 E CB -0.113 29.582 29.700 -0.007 0.000 0.781 307 E HN 0.363 nan 8.360 nan 0.000 0.466 308 L N -1.277 119.888 121.223 -0.096 0.000 2.556 308 L HA 0.270 4.615 4.340 0.009 0.000 0.226 308 L C 1.333 178.124 176.870 -0.132 0.000 1.089 308 L CA 0.622 55.383 54.840 -0.132 0.000 0.864 308 L CB 0.434 42.417 42.059 -0.127 0.000 1.067 308 L HN 0.246 nan 8.230 nan 0.000 0.477 309 G N 0.071 108.760 108.800 -0.186 0.000 2.205 309 G HA2 -0.163 3.802 3.960 0.009 0.000 0.180 309 G HA3 -0.163 3.802 3.960 0.009 0.000 0.180 309 G C 0.409 175.044 174.900 -0.443 0.000 1.004 309 G CA -0.148 44.809 45.100 -0.238 0.000 0.670 309 G HN 0.289 nan 8.290 nan 0.000 0.496 310 A N 0.222 122.721 122.820 -0.535 0.000 3.091 310 A HA 0.880 5.206 4.320 0.009 0.000 0.264 310 A C 0.685 177.493 177.584 -1.294 0.000 1.673 310 A CA 1.185 52.645 52.037 -0.962 0.000 1.362 310 A CB -0.709 18.000 19.000 -0.485 0.000 1.137 310 A HN 2.104 nan 8.150 nan 0.000 0.617 311 A N 0.079 122.112 122.820 -1.312 0.000 2.566 311 A HA 0.797 5.122 4.320 0.009 0.000 0.297 311 A C -0.093 177.259 177.584 -0.386 0.000 1.059 311 A CA 0.091 51.688 52.037 -0.733 0.000 0.691 311 A CB 0.870 19.470 19.000 -0.667 0.000 1.282 311 A HN 1.497 nan 8.150 nan 0.000 0.401 312 G N -0.194 108.625 108.800 0.031 0.000 2.949 312 G HA2 0.707 4.673 3.960 0.009 0.000 0.285 312 G HA3 0.707 4.673 3.960 0.009 0.000 0.285 312 G C -1.279 173.664 174.900 0.072 0.000 1.395 312 G CA -0.560 44.565 45.100 0.041 0.000 0.901 312 G HN 0.853 nan 8.290 nan 0.000 0.519 313 H N -1.328 117.826 119.070 0.140 0.000 2.690 313 H HA 0.572 5.134 4.556 0.009 0.000 0.368 313 H C -0.692 174.691 175.328 0.092 0.000 1.150 313 H CA -0.723 55.402 56.048 0.128 0.000 1.174 313 H CB 2.700 32.514 29.762 0.086 0.000 1.684 313 H HN 0.207 nan 8.280 nan 0.000 0.538 314 I N 2.303 123.028 120.570 0.258 0.000 2.447 314 I HA 0.223 4.398 4.170 0.009 0.000 0.287 314 I C -0.540 175.633 176.117 0.093 0.000 1.023 314 I CA -0.655 60.703 61.300 0.097 0.000 1.083 314 I CB 1.828 39.858 38.000 0.050 0.000 1.245 314 I HN 0.331 nan 8.210 nan 0.000 0.434 315 K N 6.156 126.571 120.400 0.025 0.000 2.234 315 K HA 0.596 4.922 4.320 0.009 0.000 0.277 315 K C -1.309 175.265 176.600 -0.042 0.000 1.038 315 K CA -0.418 55.886 56.287 0.030 0.000 0.888 315 K CB 1.326 33.846 32.500 0.032 0.000 1.091 315 K HN 0.432 nan 8.250 nan 0.000 0.467 316 V N 3.214 123.116 119.914 -0.021 0.000 2.409 316 V HA 0.163 4.289 4.120 0.009 0.000 0.291 316 V C -0.416 175.686 176.094 0.013 0.000 1.020 316 V CA -0.909 61.321 62.300 -0.116 0.000 0.848 316 V CB 1.592 33.246 31.823 -0.281 0.000 0.990 316 V HN 0.748 nan 8.190 nan 0.000 0.430 317 E N 2.250 122.452 120.200 0.003 0.000 2.318 317 E HA 0.817 5.173 4.350 0.009 0.000 0.265 317 E C 0.557 177.197 176.600 0.066 0.000 1.069 317 E CA 0.127 56.554 56.400 0.045 0.000 0.893 317 E CB 1.744 31.466 29.700 0.036 0.000 1.076 317 E HN 1.551 nan 8.360 nan 0.000 0.414 318 G N -0.356 108.495 108.800 0.086 0.000 2.325 318 G HA2 0.142 4.108 3.960 0.009 0.000 0.285 318 G HA3 0.142 4.108 3.960 0.009 0.000 0.285 318 G C -0.997 173.976 174.900 0.121 0.000 1.303 318 G CA -0.585 44.570 45.100 0.092 0.000 0.970 318 G HN 0.504 nan 8.290 nan 0.000 0.490 319 K N 0.189 120.658 120.400 0.114 0.000 2.211 319 K HA 0.447 4.773 4.320 0.009 0.000 0.275 319 K C 0.069 176.771 176.600 0.171 0.000 1.024 319 K CA -0.624 55.746 56.287 0.139 0.000 0.887 319 K CB 1.204 33.762 32.500 0.097 0.000 1.084 319 K HN 0.626 nan 8.250 nan 0.000 0.463 320 W N 3.950 125.284 121.300 0.056 0.000 2.193 320 W HA 0.073 4.738 4.660 0.008 0.000 0.338 320 W C 0.040 176.592 176.519 0.056 0.000 1.310 320 W CA 0.344 57.724 57.345 0.059 0.000 1.243 320 W CB 0.429 29.916 29.460 0.045 0.000 1.165 320 W HN 0.560 nan 8.180 nan 0.000 0.566 321 N N 4.445 122.674 118.700 -0.786 0.000 2.511 321 N HA 0.031 4.777 4.740 0.009 0.000 0.249 321 N C 0.200 175.414 175.510 -0.494 0.000 0.971 321 N CA -0.136 52.631 53.050 -0.472 0.000 0.938 321 N CB 0.700 38.971 38.487 -0.360 0.000 1.131 321 N HN 0.318 nan 8.380 nan 0.000 0.505 322 D N 1.676 122.040 120.400 -0.059 0.000 2.269 322 D HA -0.070 4.576 4.640 0.009 0.000 0.208 322 D C 0.612 176.946 176.300 0.056 0.000 0.963 322 D CA 0.708 54.793 54.000 0.142 0.000 0.864 322 D CB 0.468 41.394 40.800 0.211 0.000 0.936 322 D HN 0.556 nan 8.370 nan 0.000 0.505 323 D N 0.020 120.414 120.400 -0.010 0.000 2.097 323 D HA -0.091 4.555 4.640 0.009 0.000 0.195 323 D C 2.303 178.589 176.300 -0.023 0.000 0.989 323 D CA 0.500 54.493 54.000 -0.010 0.000 0.827 323 D CB -0.150 40.636 40.800 -0.024 0.000 0.966 323 D HN 0.259 nan 8.370 nan 0.000 0.456 324 L N -0.972 120.200 121.223 -0.085 0.000 2.072 324 L HA 0.037 4.382 4.340 0.009 0.000 0.205 324 L C 1.235 178.088 176.870 -0.027 0.000 1.079 324 L CA 0.625 55.417 54.840 -0.080 0.000 0.752 324 L CB 0.065 42.035 42.059 -0.150 0.000 0.906 324 L HN 0.045 nan 8.230 nan 0.000 0.436 325 M N -0.614 118.977 119.600 -0.016 0.000 2.322 325 M HA 0.323 4.808 4.480 0.009 0.000 0.285 325 M C -1.687 174.844 176.300 0.385 0.000 1.119 325 M CA -0.528 54.880 55.300 0.180 0.000 0.953 325 M CB 2.189 34.946 32.600 0.261 0.000 1.701 325 M HN -0.220 nan 8.290 nan 0.000 0.479 326 K N 3.062 123.632 120.400 0.284 0.000 2.513 326 K HA 0.299 4.624 4.320 0.009 0.000 0.251 326 K C -1.468 175.220 176.600 0.147 0.000 0.939 326 K CA -0.509 55.932 56.287 0.257 0.000 0.793 326 K CB 2.414 35.025 32.500 0.185 0.000 1.241 326 K HN 0.832 nan 8.250 nan 0.000 0.431 327 Q N 6.005 125.859 119.800 0.089 0.000 2.348 327 Q HA 0.075 4.421 4.340 0.009 0.000 0.251 327 Q C 0.744 176.763 176.000 0.031 0.000 1.113 327 Q CA -0.312 55.511 55.803 0.034 0.000 0.902 327 Q CB 0.478 29.202 28.738 -0.023 0.000 1.333 327 Q HN 0.628 nan 8.270 nan 0.000 0.457 328 I N 2.396 122.988 120.570 0.037 0.000 2.233 328 I HA -0.115 4.060 4.170 0.009 0.000 0.243 328 I C 0.477 176.604 176.117 0.017 0.000 1.093 328 I CA 1.455 62.774 61.300 0.030 0.000 1.380 328 I CB -0.427 37.592 38.000 0.032 0.000 1.067 328 I HN 0.501 nan 8.210 nan 0.000 0.413 329 K N 1.147 121.554 120.400 0.011 0.000 2.545 329 K HA 0.541 4.866 4.320 0.009 0.000 0.252 329 K C -0.637 175.961 176.600 -0.003 0.000 0.948 329 K CA -0.422 55.867 56.287 0.003 0.000 0.827 329 K CB 2.494 34.997 32.500 0.004 0.000 1.128 329 K HN -0.010 nan 8.250 nan 0.000 0.429 330 A N 4.029 126.842 122.820 -0.011 0.000 2.466 330 A HA 0.316 4.641 4.320 0.009 0.000 0.238 330 A C -1.931 175.644 177.584 -0.015 0.000 1.074 330 A CA -0.708 51.318 52.037 -0.019 0.000 0.774 330 A CB -0.693 18.291 19.000 -0.027 0.000 1.015 330 A HN 0.394 nan 8.150 nan 0.000 0.498 331 P HA 0.278 nan 4.420 nan 0.000 0.259 331 P C -0.341 176.951 177.300 -0.013 0.000 1.163 331 P CA 1.237 64.329 63.100 -0.015 0.000 0.760 331 P CB 0.314 32.003 31.700 -0.018 0.000 0.762 332 A N 4.385 127.198 122.820 -0.010 0.000 2.606 332 A HA 0.682 5.007 4.320 0.009 0.000 0.293 332 A C -2.710 174.869 177.584 -0.008 0.000 1.082 332 A CA -1.266 50.766 52.037 -0.009 0.000 0.685 332 A CB -0.124 18.871 19.000 -0.008 0.000 1.284 332 A HN 0.342 nan 8.150 nan 0.000 0.408 333 P HA 0.308 nan 4.420 nan 0.000 0.265 333 P C -0.527 176.770 177.300 -0.005 0.000 1.187 333 P CA 0.115 63.211 63.100 -0.006 0.000 0.766 333 P CB 0.102 31.798 31.700 -0.006 0.000 0.820 334 I N 4.089 124.656 120.570 -0.005 0.000 2.668 334 I HA 0.016 4.192 4.170 0.009 0.000 0.285 334 I C -1.068 175.047 176.117 -0.003 0.000 1.168 334 I CA -1.240 60.057 61.300 -0.004 0.000 1.424 334 I CB -0.502 37.495 38.000 -0.004 0.000 1.377 334 I HN 0.400 nan 8.210 nan 0.000 0.560 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.001 0.000 0.726