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 1hau_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDADKLPHTK VTLVAPPQVH PHEQATKSGP KVVEFTMTIE EKKMVIDDKG DATA SEQUENCE TTLQAMTFNG SMPGPTLVVH EGDYVQLTLV NPATNAMPHN VDFHGATGAL DATA SEQUENCE GGAKLTNVNP GEQATLRFKA DRSGTFVYHC APEGMVPWHV VSGMSGTLMV DATA SEQUENCE LPRDGLKDPQ GKPLHYDRAY TIGEFDLYIP KGPDGKYKDY ATLAESYGDT DATA SEQUENCE VQVMRTLTPS HIVFNGKVGA LTGANALTAK VGETVLLIHS QANRDTRPHL DATA SEQUENCE IGGHGDWVWE TGKFANPPQR DLETWFIRGG SAGAALYTFK QPGVYAYLNH DATA SEQUENCE NLIEAFELGA AGHIKVEGKW NDDLMKQIKA PAPIPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.043 176.000 0.072 0.000 1.003 1 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 1 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 2 D N 1.364 121.768 120.400 0.006 0.000 2.382 2 D HA 0.279 4.928 4.640 0.014 0.000 0.259 2 D C 1.162 177.370 176.300 -0.154 0.000 1.224 2 D CA 0.670 54.639 54.000 -0.052 0.000 0.894 2 D CB 1.275 42.053 40.800 -0.037 0.000 1.127 2 D HN 0.206 nan 8.370 nan 0.000 0.487 3 A N 4.535 127.122 122.820 -0.388 0.000 1.986 3 A HA -0.216 4.112 4.320 0.014 0.000 0.220 3 A C 1.721 179.148 177.584 -0.262 0.000 1.171 3 A CA 1.385 53.040 52.037 -0.636 0.000 0.640 3 A CB -0.237 17.984 19.000 -1.298 0.000 0.811 3 A HN 0.650 nan 8.150 nan 0.000 0.451 4 D N -0.430 119.880 120.400 -0.151 0.000 2.309 4 D HA -0.083 4.566 4.640 0.014 0.000 0.212 4 D C 1.337 177.628 176.300 -0.015 0.000 0.968 4 D CA 1.153 55.126 54.000 -0.045 0.000 0.882 4 D CB -0.083 40.684 40.800 -0.055 0.000 0.918 4 D HN 0.565 nan 8.370 nan 0.000 0.503 5 K N -0.389 119.993 120.400 -0.028 0.000 2.373 5 K HA 0.228 4.556 4.320 0.014 0.000 0.202 5 K C 0.542 177.147 176.600 0.008 0.000 1.025 5 K CA -0.164 56.114 56.287 -0.014 0.000 1.115 5 K CB 1.126 33.613 32.500 -0.022 0.000 0.858 5 K HN 0.019 nan 8.250 nan 0.000 0.525 6 L N 2.097 123.331 121.223 0.019 0.000 2.439 6 L HA 0.297 4.645 4.340 0.014 0.000 0.259 6 L C -2.147 174.792 176.870 0.115 0.000 1.129 6 L CA -2.320 52.535 54.840 0.026 0.000 0.803 6 L CB 0.224 42.262 42.059 -0.035 0.000 1.161 6 L HN -0.148 nan 8.230 nan 0.000 0.462 7 P HA 0.098 nan 4.420 nan 0.000 0.271 7 P C -1.170 176.203 177.300 0.122 0.000 1.216 7 P CA 0.139 63.295 63.100 0.094 0.000 0.776 7 P CB 0.344 32.060 31.700 0.028 0.000 0.881 8 H N 0.025 119.056 119.070 -0.066 0.000 2.469 8 H HA 0.507 5.071 4.556 0.014 0.000 0.342 8 H C -0.254 175.022 175.328 -0.088 0.000 1.115 8 H CA -0.482 55.517 56.048 -0.082 0.000 1.204 8 H CB 2.021 31.731 29.762 -0.085 0.000 1.492 8 H HN 0.291 nan 8.280 nan 0.000 0.499 9 T N 2.799 117.327 114.554 -0.044 0.000 2.952 9 T HA 0.245 4.604 4.350 0.014 0.000 0.305 9 T C -0.954 173.645 174.700 -0.168 0.000 1.064 9 T CA -0.926 61.123 62.100 -0.084 0.000 1.008 9 T CB 0.944 69.760 68.868 -0.085 0.000 1.078 9 T HN 0.506 nan 8.240 nan 0.000 0.459 10 K N 2.872 123.182 120.400 -0.149 0.000 2.172 10 K HA 0.684 5.012 4.320 0.014 0.000 0.276 10 K C -0.868 175.587 176.600 -0.241 0.000 1.013 10 K CA -0.830 55.336 56.287 -0.201 0.000 0.913 10 K CB 1.887 34.317 32.500 -0.117 0.000 1.055 10 K HN 0.326 nan 8.250 nan 0.000 0.461 11 V N 2.137 121.831 119.914 -0.367 0.000 2.604 11 V HA 0.202 4.330 4.120 0.014 0.000 0.305 11 V C -0.263 175.721 176.094 -0.183 0.000 1.043 11 V CA -0.751 61.345 62.300 -0.341 0.000 0.888 11 V CB 2.141 33.603 31.823 -0.602 0.000 0.995 11 V HN 0.763 nan 8.190 nan 0.000 0.429 12 T N 6.330 120.822 114.554 -0.104 0.000 2.743 12 T HA 0.520 4.879 4.350 0.014 0.000 0.293 12 T C -0.072 174.643 174.700 0.025 0.000 0.945 12 T CA -0.123 61.968 62.100 -0.014 0.000 1.030 12 T CB 0.341 69.212 68.868 0.005 0.000 0.912 12 T HN 0.324 nan 8.240 nan 0.000 0.483 13 L N 3.993 125.267 121.223 0.085 0.000 2.395 13 L HA 0.588 4.937 4.340 0.014 0.000 0.269 13 L C 0.476 177.430 176.870 0.139 0.000 1.133 13 L CA -0.682 54.244 54.840 0.143 0.000 0.812 13 L CB 0.853 43.002 42.059 0.149 0.000 1.125 13 L HN 0.411 nan 8.230 nan 0.000 0.452 14 V N -0.033 119.986 119.914 0.175 0.000 2.919 14 V HA 0.844 4.973 4.120 0.014 0.000 0.316 14 V C 0.068 176.237 176.094 0.125 0.000 1.077 14 V CA -0.970 61.413 62.300 0.138 0.000 0.977 14 V CB 1.640 33.547 31.823 0.142 0.000 1.039 14 V HN 0.813 nan 8.190 nan 0.000 0.441 15 A N 3.246 126.127 122.820 0.100 0.000 2.401 15 A HA 0.738 5.066 4.320 0.014 0.000 0.259 15 A C -2.267 175.371 177.584 0.090 0.000 1.103 15 A CA -1.364 50.726 52.037 0.088 0.000 0.789 15 A CB -0.524 18.518 19.000 0.069 0.000 1.035 15 A HN 0.850 nan 8.150 nan 0.000 0.491 16 P HA 0.089 nan 4.420 nan 0.000 0.268 16 P C -1.899 175.445 177.300 0.073 0.000 1.208 16 P CA -0.726 62.421 63.100 0.079 0.000 0.777 16 P CB 0.137 31.877 31.700 0.067 0.000 0.875 17 P HA 0.006 nan 4.420 nan 0.000 0.253 17 P C -0.133 177.290 177.300 0.204 0.000 1.260 17 P CA 0.582 63.747 63.100 0.107 0.000 0.800 17 P CB 0.409 32.137 31.700 0.048 0.000 1.162 18 Q N 0.127 120.032 119.800 0.175 0.000 2.396 18 Q HA 0.342 4.691 4.340 0.014 0.000 0.221 18 Q C 0.012 176.076 176.000 0.106 0.000 1.025 18 Q CA -0.394 55.502 55.803 0.155 0.000 0.946 18 Q CB 0.997 29.814 28.738 0.131 0.000 1.224 18 Q HN -0.086 nan 8.270 nan 0.000 0.539 19 V N 1.017 120.976 119.914 0.075 0.000 2.656 19 V HA 0.175 4.303 4.120 0.014 0.000 0.307 19 V C 0.123 176.278 176.094 0.102 0.000 1.051 19 V CA -0.968 61.359 62.300 0.047 0.000 0.893 19 V CB 1.600 33.413 31.823 -0.016 0.000 0.999 19 V HN 0.867 nan 8.190 nan 0.000 0.426 20 H N 3.453 122.615 119.070 0.153 0.000 2.929 20 H HA 0.192 4.756 4.556 0.013 0.000 0.358 20 H C -2.560 172.921 175.328 0.254 0.000 1.111 20 H CA -1.591 54.562 56.048 0.174 0.000 1.409 20 H CB 0.377 30.245 29.762 0.176 0.000 1.373 20 H HN 0.329 nan 8.280 nan 0.000 0.610 21 P HA 0.040 nan 4.420 nan 0.000 0.266 21 P C -0.313 177.187 177.300 0.334 0.000 1.195 21 P CA 0.732 63.957 63.100 0.208 0.000 0.768 21 P CB 0.349 32.125 31.700 0.126 0.000 0.838 22 H N -0.616 118.522 119.070 0.113 0.000 3.003 22 H HA 0.421 4.985 4.556 0.014 0.000 0.327 22 H C -1.208 174.177 175.328 0.096 0.000 1.353 22 H CA -0.910 55.219 56.048 0.136 0.000 1.142 22 H CB 0.984 30.804 29.762 0.096 0.000 1.864 22 H HN 0.339 nan 8.280 nan 0.000 0.529 23 E N 0.796 121.120 120.200 0.206 0.000 2.283 23 E HA 0.187 4.545 4.350 0.014 0.000 0.271 23 E C 0.248 176.996 176.600 0.247 0.000 1.031 23 E CA -0.639 55.818 56.400 0.096 0.000 0.868 23 E CB 2.459 32.193 29.700 0.056 0.000 1.094 23 E HN 0.535 nan 8.360 nan 0.000 0.401 24 Q N 0.757 120.601 119.800 0.073 0.000 1.808 24 Q HA 0.158 4.507 4.340 0.014 0.000 0.286 24 Q C 0.292 176.389 176.000 0.161 0.000 0.955 24 Q CA 0.145 56.005 55.803 0.094 0.000 0.877 24 Q CB -0.111 28.528 28.738 -0.165 0.000 0.917 24 Q HN 0.609 nan 8.270 nan 0.000 0.436 25 A N 0.802 123.645 122.820 0.038 0.000 2.462 25 A HA 0.312 4.641 4.320 0.014 0.000 0.243 25 A C -0.135 177.414 177.584 -0.058 0.000 1.076 25 A CA 0.417 52.455 52.037 0.003 0.000 0.773 25 A CB 0.513 19.503 19.000 -0.017 0.000 1.010 25 A HN 0.273 nan 8.150 nan 0.000 0.493 26 T N 0.629 115.102 114.554 -0.136 0.000 2.909 26 T HA 0.447 4.805 4.350 0.014 0.000 0.299 26 T C 0.501 175.120 174.700 -0.136 0.000 1.073 26 T CA -0.664 61.318 62.100 -0.195 0.000 0.999 26 T CB 1.071 69.683 68.868 -0.426 0.000 1.098 26 T HN 0.628 nan 8.240 nan 0.000 0.477 27 K N 1.508 121.847 120.400 -0.101 0.000 2.379 27 K HA 0.179 4.508 4.320 0.014 0.000 0.194 27 K C 1.034 177.592 176.600 -0.071 0.000 1.031 27 K CA -0.100 56.144 56.287 -0.071 0.000 1.037 27 K CB 0.327 32.795 32.500 -0.053 0.000 0.824 27 K HN 0.498 nan 8.250 nan 0.000 0.516 28 S N 0.742 116.387 115.700 -0.092 0.000 2.568 28 S HA 0.172 4.650 4.470 0.014 0.000 0.282 28 S C 0.525 175.086 174.600 -0.066 0.000 1.338 28 S CA -0.510 57.645 58.200 -0.076 0.000 1.045 28 S CB 0.622 63.768 63.200 -0.090 0.000 0.873 28 S HN 0.302 nan 8.310 nan 0.000 0.516 29 G N 3.196 111.973 108.800 -0.039 0.000 2.557 29 G HA2 0.531 4.499 3.960 0.014 0.000 0.292 29 G HA3 0.531 4.499 3.960 0.014 0.000 0.292 29 G C -2.812 172.082 174.900 -0.011 0.000 1.237 29 G CA -1.555 43.533 45.100 -0.021 0.000 0.978 29 G HN 0.613 nan 8.290 nan 0.000 0.498 30 P HA 0.173 nan 4.420 nan 0.000 0.266 30 P C -0.370 176.947 177.300 0.030 0.000 1.193 30 P CA 0.293 63.412 63.100 0.031 0.000 0.770 30 P CB 0.564 32.300 31.700 0.060 0.000 0.836 31 K N -0.275 120.142 120.400 0.028 0.000 2.522 31 K HA 0.560 4.888 4.320 0.014 0.000 0.275 31 K C -1.606 174.961 176.600 -0.055 0.000 1.006 31 K CA -1.050 55.225 56.287 -0.019 0.000 0.890 31 K CB 0.982 33.459 32.500 -0.037 0.000 1.475 31 K HN 0.001 nan 8.250 nan 0.000 0.441 32 V N 1.964 121.744 119.914 -0.224 0.000 2.348 32 V HA 0.208 4.337 4.120 0.014 0.000 0.270 32 V C -0.481 175.423 176.094 -0.316 0.000 1.037 32 V CA -0.728 61.351 62.300 -0.367 0.000 0.872 32 V CB 1.129 32.395 31.823 -0.928 0.000 1.002 32 V HN 0.486 nan 8.190 nan 0.000 0.464 33 V N 5.353 125.119 119.914 -0.246 0.000 2.350 33 V HA 0.350 4.478 4.120 0.014 0.000 0.276 33 V C 0.200 176.021 176.094 -0.455 0.000 1.028 33 V CA -0.646 61.452 62.300 -0.338 0.000 0.860 33 V CB 1.177 32.830 31.823 -0.284 0.000 0.990 33 V HN 0.888 nan 8.190 nan 0.000 0.453 34 E N 4.553 124.469 120.200 -0.473 0.000 2.197 34 E HA 0.639 4.997 4.350 0.014 0.000 0.281 34 E C -1.352 174.951 176.600 -0.495 0.000 0.995 34 E CA -0.207 55.988 56.400 -0.341 0.000 0.808 34 E CB 1.541 31.145 29.700 -0.160 0.000 1.093 34 E HN 0.547 nan 8.360 nan 0.000 0.394 35 F N 0.291 120.193 119.950 -0.079 0.000 2.588 35 F HA 0.452 4.986 4.527 0.013 0.000 0.314 35 F C 0.091 175.869 175.800 -0.037 0.000 1.069 35 F CA -0.790 57.169 58.000 -0.067 0.000 0.931 35 F CB 2.418 41.373 39.000 -0.075 0.000 1.260 35 F HN 0.151 nan 8.300 nan 0.000 0.465 36 T N 2.938 117.603 114.554 0.185 0.000 2.861 36 T HA 0.659 5.018 4.350 0.014 0.000 0.287 36 T C -0.700 174.062 174.700 0.103 0.000 1.003 36 T CA -0.652 61.517 62.100 0.114 0.000 0.977 36 T CB 1.391 70.303 68.868 0.074 0.000 0.996 36 T HN 0.410 nan 8.240 nan 0.000 0.448 37 M N 2.125 121.778 119.600 0.089 0.000 2.393 37 M HA 0.431 4.919 4.480 0.014 0.000 0.299 37 M C -0.796 175.572 176.300 0.114 0.000 1.103 37 M CA -0.697 54.660 55.300 0.096 0.000 0.910 37 M CB 2.675 35.317 32.600 0.071 0.000 1.659 37 M HN 0.479 nan 8.290 nan 0.000 0.445 38 T N 3.428 118.044 114.554 0.104 0.000 2.779 38 T HA 0.583 4.942 4.350 0.014 0.000 0.280 38 T C -0.097 174.632 174.700 0.049 0.000 0.987 38 T CA -0.513 61.631 62.100 0.073 0.000 0.966 38 T CB 0.911 69.807 68.868 0.048 0.000 0.933 38 T HN 0.429 nan 8.240 nan 0.000 0.442 39 I N 2.781 123.347 120.570 -0.006 0.000 2.575 39 I HA 0.245 4.423 4.170 0.014 0.000 0.285 39 I C 0.730 176.762 176.117 -0.141 0.000 1.085 39 I CA 0.046 61.252 61.300 -0.156 0.000 1.403 39 I CB 0.625 38.432 38.000 -0.321 0.000 1.409 39 I HN 0.593 nan 8.210 nan 0.000 0.557 40 E N 5.848 125.938 120.200 -0.183 0.000 2.265 40 E HA 0.286 4.645 4.350 0.014 0.000 0.262 40 E C -1.256 175.242 176.600 -0.172 0.000 0.889 40 E CA -0.637 55.684 56.400 -0.132 0.000 0.789 40 E CB 1.080 30.733 29.700 -0.079 0.000 1.221 40 E HN 0.515 nan 8.360 nan 0.000 0.414 41 E N 4.406 124.523 120.200 -0.138 0.000 2.229 41 E HA 0.239 4.598 4.350 0.014 0.000 0.283 41 E C -0.654 175.891 176.600 -0.091 0.000 1.030 41 E CA -0.144 56.177 56.400 -0.132 0.000 0.836 41 E CB 1.034 30.681 29.700 -0.089 0.000 1.068 41 E HN 0.381 nan 8.360 nan 0.000 0.401 42 K N 1.643 121.984 120.400 -0.098 0.000 2.568 42 K HA 0.357 4.686 4.320 0.014 0.000 0.273 42 K C -1.194 175.369 176.600 -0.063 0.000 0.951 42 K CA -1.115 55.133 56.287 -0.066 0.000 0.854 42 K CB 1.527 33.989 32.500 -0.062 0.000 1.424 42 K HN 0.147 nan 8.250 nan 0.000 0.427 43 K N 3.429 123.808 120.400 -0.035 0.000 2.322 43 K HA 0.247 4.575 4.320 0.014 0.000 0.283 43 K C -0.506 176.068 176.600 -0.043 0.000 1.042 43 K CA -0.282 55.989 56.287 -0.025 0.000 0.958 43 K CB 0.521 33.021 32.500 0.001 0.000 0.984 43 K HN 0.681 nan 8.250 nan 0.000 0.473 44 M N 2.130 121.695 119.600 -0.060 0.000 2.572 44 M HA 0.338 4.827 4.480 0.014 0.000 0.299 44 M C -0.828 175.425 176.300 -0.079 0.000 1.205 44 M CA -1.326 53.931 55.300 -0.072 0.000 0.876 44 M CB 1.735 34.277 32.600 -0.097 0.000 1.728 44 M HN 0.054 nan 8.290 nan 0.000 0.458 45 V N 3.089 122.960 119.914 -0.072 0.000 2.432 45 V HA 0.169 4.298 4.120 0.014 0.000 0.271 45 V C 0.814 176.846 176.094 -0.103 0.000 1.046 45 V CA -0.245 62.008 62.300 -0.077 0.000 0.945 45 V CB 0.657 32.449 31.823 -0.051 0.000 0.992 45 V HN 0.899 nan 8.190 nan 0.000 0.471 46 I N 0.888 121.368 120.570 -0.150 0.000 4.018 46 I HA 0.470 4.649 4.170 0.014 0.000 0.337 46 I C 0.245 176.270 176.117 -0.154 0.000 1.327 46 I CA 0.033 61.225 61.300 -0.180 0.000 1.100 46 I CB 0.239 38.068 38.000 -0.284 0.000 1.025 46 I HN 0.657 nan 8.210 nan 0.000 0.396 47 D N -0.670 119.665 120.400 -0.108 0.000 2.759 47 D HA 0.111 4.760 4.640 0.014 0.000 0.321 47 D C -0.281 176.006 176.300 -0.022 0.000 1.267 47 D CA -0.221 53.750 54.000 -0.048 0.000 0.933 47 D CB 0.194 40.992 40.800 -0.003 0.000 1.431 47 D HN 0.078 nan 8.370 nan 0.000 0.504 48 D N -0.884 119.517 120.400 0.002 0.000 2.328 48 D HA 0.019 4.667 4.640 0.014 0.000 0.221 48 D C 0.545 176.856 176.300 0.018 0.000 1.072 48 D CA 0.013 54.017 54.000 0.007 0.000 0.850 48 D CB 0.256 41.062 40.800 0.010 0.000 0.922 48 D HN 0.350 nan 8.370 nan 0.000 0.516 49 K N -0.087 120.331 120.400 0.030 0.000 2.353 49 K HA 0.233 4.561 4.320 0.014 0.000 0.195 49 K C 1.079 177.701 176.600 0.036 0.000 1.031 49 K CA 0.478 56.792 56.287 0.045 0.000 1.079 49 K CB 1.043 33.593 32.500 0.084 0.000 0.857 49 K HN 0.225 nan 8.250 nan 0.000 0.535 50 G N 1.862 110.671 108.800 0.014 0.000 2.159 50 G HA2 -0.219 3.749 3.960 0.014 0.000 0.227 50 G HA3 -0.219 3.749 3.960 0.014 0.000 0.227 50 G C 0.162 175.058 174.900 -0.006 0.000 0.986 50 G CA -0.037 45.064 45.100 0.002 0.000 0.651 50 G HN 0.228 nan 8.290 nan 0.000 0.523 51 T N 2.168 116.713 114.554 -0.016 0.000 2.928 51 T HA 0.467 4.825 4.350 0.014 0.000 0.305 51 T C 0.907 175.539 174.700 -0.113 0.000 1.035 51 T CA 1.076 63.138 62.100 -0.063 0.000 1.145 51 T CB 1.094 69.849 68.868 -0.188 0.000 0.963 51 T HN 1.006 nan 8.240 nan 0.000 0.545 52 T N 0.976 115.482 114.554 -0.079 0.000 2.940 52 T HA 0.715 5.073 4.350 0.014 0.000 0.288 52 T C -0.795 173.868 174.700 -0.061 0.000 1.033 52 T CA -1.103 60.957 62.100 -0.067 0.000 1.033 52 T CB 1.460 70.317 68.868 -0.018 0.000 1.079 52 T HN 0.366 nan 8.240 nan 0.000 0.496 53 L N 1.224 122.412 121.223 -0.057 0.000 2.385 53 L HA 0.475 4.823 4.340 0.014 0.000 0.273 53 L C -0.544 176.329 176.870 0.003 0.000 0.990 53 L CA -0.529 54.292 54.840 -0.031 0.000 0.821 53 L CB 2.128 44.125 42.059 -0.103 0.000 1.279 53 L HN 0.619 nan 8.230 nan 0.000 0.412 54 Q N 4.230 124.068 119.800 0.063 0.000 2.452 54 Q HA 0.463 4.812 4.340 0.014 0.000 0.230 54 Q C -0.348 175.622 176.000 -0.049 0.000 1.180 54 Q CA 0.033 55.859 55.803 0.039 0.000 0.914 54 Q CB 0.927 29.730 28.738 0.108 0.000 1.408 54 Q HN 0.760 nan 8.270 nan 0.000 0.520 55 A N 3.533 126.291 122.820 -0.103 0.000 2.282 55 A HA 0.805 5.134 4.320 0.014 0.000 0.319 55 A C -0.149 177.296 177.584 -0.232 0.000 1.121 55 A CA -0.489 51.442 52.037 -0.176 0.000 0.836 55 A CB 0.866 19.759 19.000 -0.178 0.000 1.146 55 A HN 0.694 nan 8.150 nan 0.000 0.494 56 M N 1.797 121.218 119.600 -0.299 0.000 2.204 56 M HA 0.431 4.920 4.480 0.014 0.000 0.293 56 M C -0.488 175.595 176.300 -0.361 0.000 0.994 56 M CA -0.330 54.754 55.300 -0.361 0.000 0.925 56 M CB 2.321 34.637 32.600 -0.473 0.000 1.577 56 M HN 0.868 nan 8.290 nan 0.000 0.439 57 T N -0.820 113.517 114.554 -0.362 0.000 2.896 57 T HA 0.730 5.088 4.350 0.014 0.000 0.297 57 T C -1.001 173.503 174.700 -0.327 0.000 1.108 57 T CA -0.677 61.252 62.100 -0.285 0.000 1.004 57 T CB 1.372 70.146 68.868 -0.157 0.000 1.159 57 T HN 0.301 nan 8.240 nan 0.000 0.499 58 F N 2.205 122.124 119.950 -0.051 0.000 2.391 58 F HA 0.469 5.004 4.527 0.013 0.000 0.359 58 F C 1.145 176.948 175.800 0.005 0.000 1.122 58 F CA -0.434 57.564 58.000 -0.004 0.000 1.120 58 F CB 0.493 39.558 39.000 0.108 0.000 1.142 58 F HN 0.753 nan 8.300 nan 0.000 0.483 59 N N 2.208 121.000 118.700 0.154 0.000 2.782 59 N HA -0.196 4.553 4.740 0.014 0.000 0.251 59 N C 1.043 176.584 175.510 0.052 0.000 1.101 59 N CA 1.270 54.379 53.050 0.099 0.000 0.764 59 N CB -1.171 37.390 38.487 0.123 0.000 1.122 59 N HN 1.075 nan 8.380 nan 0.000 0.561 60 G N -2.374 106.432 108.800 0.010 0.000 2.184 60 G HA2 -0.289 3.679 3.960 0.014 0.000 0.264 60 G HA3 -0.289 3.679 3.960 0.014 0.000 0.264 60 G C 0.092 174.978 174.900 -0.023 0.000 0.975 60 G CA 1.197 46.285 45.100 -0.019 0.000 0.642 60 G HN 1.459 nan 8.290 nan 0.000 0.536 61 S N -1.050 114.650 115.700 -0.000 0.000 2.638 61 S HA 0.866 5.345 4.470 0.014 0.000 0.302 61 S C -0.458 174.114 174.600 -0.047 0.000 1.096 61 S CA -0.877 57.315 58.200 -0.014 0.000 0.953 61 S CB 2.232 65.450 63.200 0.030 0.000 1.107 61 S HN 0.369 nan 8.310 nan 0.000 0.503 62 M N 2.558 122.094 119.600 -0.107 0.000 2.134 62 M HA 0.450 4.938 4.480 0.014 0.000 0.310 62 M C -2.577 173.735 176.300 0.021 0.000 0.966 62 M CA -1.964 53.202 55.300 -0.224 0.000 0.922 62 M CB 2.465 34.666 32.600 -0.665 0.000 1.537 62 M HN 0.548 nan 8.290 nan 0.000 0.424 63 P HA 0.248 nan 4.420 nan 0.000 0.279 63 P C 0.063 177.460 177.300 0.161 0.000 1.282 63 P CA -0.215 63.074 63.100 0.315 0.000 0.788 63 P CB 0.452 32.304 31.700 0.252 0.000 1.139 64 G N 0.025 108.939 108.800 0.189 0.000 2.667 64 G HA2 0.319 4.287 3.960 0.014 0.000 0.250 64 G HA3 0.319 4.287 3.960 0.014 0.000 0.250 64 G C -2.285 172.723 174.900 0.179 0.000 1.212 64 G CA -0.948 44.297 45.100 0.242 0.000 0.874 64 G HN 0.411 nan 8.290 nan 0.000 0.561 65 P HA 0.143 nan 4.420 nan 0.000 0.272 65 P C -0.054 177.340 177.300 0.157 0.000 1.223 65 P CA -0.055 63.133 63.100 0.147 0.000 0.784 65 P CB 0.570 32.352 31.700 0.136 0.000 0.923 66 T N 2.784 117.404 114.554 0.110 0.000 2.794 66 T HA 0.312 4.671 4.350 0.014 0.000 0.296 66 T C 0.243 174.981 174.700 0.064 0.000 0.949 66 T CA -0.242 61.903 62.100 0.074 0.000 1.101 66 T CB -0.122 68.746 68.868 0.001 0.000 0.905 66 T HN 0.152 nan 8.240 nan 0.000 0.516 67 L N 3.789 125.011 121.223 -0.000 0.000 2.289 67 L HA 0.599 4.947 4.340 0.014 0.000 0.285 67 L C -0.390 176.487 176.870 0.012 0.000 1.049 67 L CA -0.992 53.769 54.840 -0.131 0.000 0.804 67 L CB 1.159 42.845 42.059 -0.620 0.000 1.195 67 L HN 0.305 nan 8.230 nan 0.000 0.428 68 V N 4.204 124.249 119.914 0.219 0.000 2.444 68 V HA 0.598 4.727 4.120 0.014 0.000 0.294 68 V C 0.115 176.306 176.094 0.161 0.000 1.022 68 V CA -0.582 61.700 62.300 -0.029 0.000 0.850 68 V CB 1.999 33.522 31.823 -0.500 0.000 0.992 68 V HN 0.637 nan 8.190 nan 0.000 0.426 69 V N 1.770 121.698 119.914 0.023 0.000 3.156 69 V HA 0.740 4.869 4.120 0.014 0.000 0.310 69 V C -1.069 174.931 176.094 -0.157 0.000 1.234 69 V CA -0.902 61.425 62.300 0.045 0.000 1.065 69 V CB 2.306 34.177 31.823 0.080 0.000 1.088 69 V HN 0.825 nan 8.190 nan 0.000 0.451 70 H N -0.234 118.864 119.070 0.045 0.000 2.573 70 H HA 0.541 5.105 4.556 0.014 0.000 0.351 70 H C -0.214 175.120 175.328 0.010 0.000 1.163 70 H CA -0.275 55.795 56.048 0.036 0.000 1.205 70 H CB 1.460 31.239 29.762 0.029 0.000 1.605 70 H HN 0.922 nan 8.280 nan 0.000 0.525 71 E N 1.047 121.322 120.200 0.124 0.000 2.558 71 E HA 0.068 4.427 4.350 0.014 0.000 0.255 71 E C 0.585 177.200 176.600 0.025 0.000 0.968 71 E CA 1.123 57.559 56.400 0.061 0.000 0.939 71 E CB 0.026 29.771 29.700 0.076 0.000 0.921 71 E HN 0.963 nan 8.360 nan 0.000 0.477 72 G N 4.081 112.852 108.800 -0.049 0.000 2.213 72 G HA2 -0.211 3.758 3.960 0.014 0.000 0.236 72 G HA3 -0.211 3.758 3.960 0.014 0.000 0.236 72 G C -0.034 174.783 174.900 -0.139 0.000 0.991 72 G CA 0.108 45.155 45.100 -0.089 0.000 0.629 72 G HN 0.629 nan 8.290 nan 0.000 0.517 73 D N -0.137 120.202 120.400 -0.100 0.000 2.360 73 D HA 0.516 5.165 4.640 0.014 0.000 0.242 73 D C 0.066 176.192 176.300 -0.290 0.000 1.184 73 D CA 0.255 54.201 54.000 -0.090 0.000 0.930 73 D CB 0.357 41.146 40.800 -0.018 0.000 1.161 73 D HN 0.214 nan 8.370 nan 0.000 0.447 74 Y N -0.411 119.777 120.300 -0.186 0.000 2.342 74 Y HA 0.346 4.905 4.550 0.014 0.000 0.334 74 Y C 0.303 175.971 175.900 -0.387 0.000 1.067 74 Y CA -0.772 57.158 58.100 -0.284 0.000 1.128 74 Y CB 1.382 39.692 38.460 -0.251 0.000 1.200 74 Y HN -0.058 nan 8.280 nan 0.000 0.464 75 V N 3.646 123.230 119.914 -0.550 0.000 2.439 75 V HA 0.311 4.440 4.120 0.014 0.000 0.282 75 V C -0.501 175.335 176.094 -0.430 0.000 1.039 75 V CA -0.769 61.191 62.300 -0.567 0.000 0.913 75 V CB 1.422 32.589 31.823 -1.093 0.000 0.983 75 V HN 0.727 nan 8.190 nan 0.000 0.460 76 Q N 4.135 123.820 119.800 -0.191 0.000 2.363 76 Q HA 0.604 4.952 4.340 0.014 0.000 0.265 76 Q C -1.544 174.455 176.000 -0.003 0.000 1.032 76 Q CA -0.609 55.129 55.803 -0.108 0.000 0.746 76 Q CB 1.717 30.398 28.738 -0.095 0.000 1.237 76 Q HN 0.717 nan 8.270 nan 0.000 0.475 77 L N 3.166 124.404 121.223 0.024 0.000 2.322 77 L HA 0.597 4.946 4.340 0.014 0.000 0.281 77 L C -0.998 175.928 176.870 0.093 0.000 1.014 77 L CA 0.101 54.999 54.840 0.097 0.000 0.815 77 L CB 2.230 44.365 42.059 0.126 0.000 1.247 77 L HN 0.511 nan 8.230 nan 0.000 0.421 78 T N 6.199 120.808 114.554 0.091 0.000 2.744 78 T HA 0.462 4.821 4.350 0.014 0.000 0.291 78 T C -0.689 174.066 174.700 0.091 0.000 0.957 78 T CA -0.086 62.062 62.100 0.080 0.000 1.002 78 T CB 0.724 69.629 68.868 0.061 0.000 0.919 78 T HN 0.466 nan 8.240 nan 0.000 0.468 79 L N 6.100 127.382 121.223 0.099 0.000 2.280 79 L HA 0.601 4.950 4.340 0.014 0.000 0.287 79 L C -0.858 176.073 176.870 0.101 0.000 1.023 79 L CA -0.415 54.494 54.840 0.116 0.000 0.819 79 L CB 0.967 43.112 42.059 0.144 0.000 1.212 79 L HN 0.393 nan 8.230 nan 0.000 0.420 80 V N 4.656 124.626 119.914 0.094 0.000 2.398 80 V HA 0.461 4.589 4.120 0.014 0.000 0.286 80 V C -0.242 175.894 176.094 0.069 0.000 1.026 80 V CA -0.670 61.675 62.300 0.074 0.000 0.868 80 V CB 1.422 33.280 31.823 0.059 0.000 0.982 80 V HN 0.765 nan 8.190 nan 0.000 0.443 81 N N 6.494 125.237 118.700 0.071 0.000 2.706 81 N HA 0.427 5.176 4.740 0.014 0.000 0.240 81 N C -2.778 172.767 175.510 0.058 0.000 1.039 81 N CA -2.082 51.013 53.050 0.076 0.000 0.888 81 N CB 1.504 40.068 38.487 0.128 0.000 1.128 81 N HN 0.281 nan 8.380 nan 0.000 0.512 82 P HA 0.004 nan 4.420 nan 0.000 0.269 82 P C 0.137 177.457 177.300 0.033 0.000 1.211 82 P CA 0.050 63.168 63.100 0.031 0.000 0.781 82 P CB 0.643 32.355 31.700 0.019 0.000 0.877 83 A N 1.360 124.196 122.820 0.026 0.000 2.206 83 A HA -0.068 4.260 4.320 0.014 0.000 0.211 83 A C 1.632 179.228 177.584 0.021 0.000 1.158 83 A CA 1.597 53.648 52.037 0.024 0.000 0.761 83 A CB -1.426 17.586 19.000 0.020 0.000 0.801 83 A HN 0.626 nan 8.150 nan 0.000 0.473 84 T N -2.042 112.523 114.554 0.018 0.000 3.113 84 T HA 0.039 4.397 4.350 0.014 0.000 0.256 84 T C 0.642 175.351 174.700 0.015 0.000 1.131 84 T CA -0.034 62.074 62.100 0.014 0.000 1.074 84 T CB -0.310 68.563 68.868 0.008 0.000 0.944 84 T HN 0.269 nan 8.240 nan 0.000 0.516 85 N N 1.014 119.728 118.700 0.024 0.000 2.463 85 N HA 0.587 5.336 4.740 0.014 0.000 0.270 85 N C 0.927 176.459 175.510 0.037 0.000 1.205 85 N CA 0.134 53.206 53.050 0.036 0.000 0.974 85 N CB 1.422 39.952 38.487 0.072 0.000 1.197 85 N HN 0.279 nan 8.380 nan 0.000 0.504 86 A N 0.416 123.256 122.820 0.034 0.000 2.140 86 A HA 0.221 4.549 4.320 0.014 0.000 0.209 86 A C 0.380 177.965 177.584 0.001 0.000 1.181 86 A CA 0.606 52.656 52.037 0.020 0.000 0.824 86 A CB 0.195 19.209 19.000 0.023 0.000 0.879 86 A HN 0.475 nan 8.150 nan 0.000 0.480 87 M N 0.167 119.753 119.600 -0.023 0.000 2.705 87 M HA 0.437 4.925 4.480 0.014 0.000 0.311 87 M C -2.921 173.222 176.300 -0.262 0.000 1.214 87 M CA -2.941 52.278 55.300 -0.135 0.000 0.920 87 M CB 0.855 33.321 32.600 -0.224 0.000 1.687 87 M HN -0.114 nan 8.290 nan 0.000 0.481 88 P HA 0.359 nan 4.420 nan 0.000 0.282 88 P C -1.108 175.923 177.300 -0.448 0.000 1.249 88 P CA 0.158 63.123 63.100 -0.226 0.000 0.806 88 P CB 1.081 32.711 31.700 -0.118 0.000 0.984 89 H N 0.935 120.022 119.070 0.028 0.000 2.943 89 H HA 0.487 5.052 4.556 0.015 0.000 0.323 89 H C 0.040 175.386 175.328 0.031 0.000 1.296 89 H CA -0.288 55.774 56.048 0.024 0.000 1.155 89 H CB 2.165 31.943 29.762 0.026 0.000 1.882 89 H HN 0.563 nan 8.280 nan 0.000 0.553 90 N N -0.899 117.923 118.700 0.204 0.000 3.441 90 N HA 0.365 5.113 4.740 0.014 0.000 0.313 90 N C -1.833 173.800 175.510 0.205 0.000 1.526 90 N CA -0.668 52.476 53.050 0.157 0.000 0.871 90 N CB 1.766 40.301 38.487 0.080 0.000 1.779 90 N HN 0.397 nan 8.380 nan 0.000 0.529 91 V N -0.470 119.514 119.914 0.116 0.000 2.851 91 V HA 0.570 4.699 4.120 0.014 0.000 0.307 91 V C -1.886 174.146 176.094 -0.102 0.000 1.129 91 V CA -0.540 61.768 62.300 0.014 0.000 0.932 91 V CB 1.769 33.516 31.823 -0.128 0.000 1.024 91 V HN 0.964 nan 8.190 nan 0.000 0.426 92 D N 5.510 125.756 120.400 -0.256 0.000 2.381 92 D HA 0.393 5.042 4.640 0.014 0.000 0.235 92 D C -1.154 174.938 176.300 -0.346 0.000 1.068 92 D CA -0.140 53.701 54.000 -0.265 0.000 0.832 92 D CB 0.995 41.581 40.800 -0.358 0.000 1.101 92 D HN 0.298 nan 8.370 nan 0.000 0.515 93 F N 2.769 122.592 119.950 -0.211 0.000 2.404 93 F HA 0.259 4.794 4.527 0.013 0.000 0.358 93 F C 1.768 177.486 175.800 -0.137 0.000 1.120 93 F CA -0.431 57.437 58.000 -0.220 0.000 1.144 93 F CB 1.170 39.866 39.000 -0.506 0.000 1.133 93 F HN 0.543 nan 8.300 nan 0.000 0.495 94 H N 1.940 121.029 119.070 0.032 0.000 2.521 94 H HA -0.053 4.512 4.556 0.015 0.000 0.286 94 H C 2.002 177.237 175.328 -0.155 0.000 1.034 94 H CA 0.422 56.494 56.048 0.040 0.000 1.278 94 H CB 0.374 30.263 29.762 0.212 0.000 1.386 94 H HN 0.904 nan 8.280 nan 0.000 0.567 95 G N 0.200 108.801 108.800 -0.331 0.000 2.920 95 G HA2 0.210 4.179 3.960 0.014 0.000 0.208 95 G HA3 0.210 4.179 3.960 0.014 0.000 0.208 95 G C 0.487 175.018 174.900 -0.615 0.000 1.159 95 G CA 0.356 44.812 45.100 -1.074 0.000 0.784 95 G HN 0.331 nan 8.290 nan 0.000 0.535 96 A N -0.511 121.962 122.820 -0.577 0.000 2.281 96 A HA 0.761 5.090 4.320 0.014 0.000 0.329 96 A C -0.205 177.198 177.584 -0.302 0.000 1.122 96 A CA -0.321 51.330 52.037 -0.643 0.000 0.850 96 A CB 1.103 19.361 19.000 -1.238 0.000 1.207 96 A HN 0.049 nan 8.150 nan 0.000 0.495 97 T N 0.627 115.069 114.554 -0.187 0.000 2.770 97 T HA 0.669 5.027 4.350 0.014 0.000 0.283 97 T C 0.175 174.836 174.700 -0.065 0.000 0.988 97 T CA 0.660 62.702 62.100 -0.097 0.000 0.957 97 T CB 0.898 69.734 68.868 -0.053 0.000 0.930 97 T HN 2.215 nan 8.240 nan 0.000 0.443 98 G N 2.003 110.772 108.800 -0.052 0.000 2.663 98 G HA2 0.374 4.342 3.960 0.014 0.000 0.686 98 G HA3 0.374 4.342 3.960 0.014 0.000 0.686 98 G C 0.210 175.094 174.900 -0.026 0.000 1.288 98 G CA -0.324 44.760 45.100 -0.027 0.000 0.836 98 G HN 1.853 nan 8.290 nan 0.000 0.584 99 A N -0.692 122.122 122.820 -0.009 0.000 2.640 99 A HA 0.102 4.430 4.320 0.014 0.000 0.300 99 A C 1.408 178.988 177.584 -0.006 0.000 1.499 99 A CA 1.617 53.653 52.037 -0.002 0.000 0.759 99 A CB -1.880 17.125 19.000 0.008 0.000 1.048 99 A HN 2.557 nan 8.150 nan 0.000 0.450 100 L N -3.564 117.653 121.223 -0.010 0.000 3.660 100 L HA -0.273 4.075 4.340 0.014 0.000 0.440 100 L C 1.626 178.483 176.870 -0.022 0.000 1.262 100 L CA 0.838 55.673 54.840 -0.009 0.000 0.837 100 L CB -1.989 40.071 42.059 0.002 0.000 1.689 100 L HN 2.343 nan 8.230 nan 0.000 0.890 101 G N -1.612 107.163 108.800 -0.042 0.000 2.168 101 G HA2 -0.003 3.965 3.960 0.014 0.000 0.263 101 G HA3 -0.003 3.965 3.960 0.014 0.000 0.263 101 G C 1.129 175.993 174.900 -0.059 0.000 0.977 101 G CA 0.704 45.762 45.100 -0.070 0.000 0.659 101 G HN 1.875 nan 8.290 nan 0.000 0.533 102 G N -1.548 107.239 108.800 -0.022 0.000 2.201 102 G HA2 0.178 4.147 3.960 0.014 0.000 0.212 102 G HA3 0.178 4.147 3.960 0.014 0.000 0.212 102 G C 1.517 176.445 174.900 0.046 0.000 0.994 102 G CA 1.168 46.288 45.100 0.034 0.000 0.644 102 G HN 1.950 nan 8.290 nan 0.000 0.508 103 A N 0.289 123.118 122.820 0.015 0.000 1.969 103 A HA 0.188 4.517 4.320 0.014 0.000 0.218 103 A C 2.008 179.607 177.584 0.025 0.000 1.169 103 A CA 2.376 54.422 52.037 0.016 0.000 0.635 103 A CB -0.329 18.668 19.000 -0.005 0.000 0.810 103 A HN 0.442 nan 8.150 nan 0.000 0.445 104 K N -0.524 119.889 120.400 0.021 0.000 2.283 104 K HA 0.103 4.432 4.320 0.014 0.000 0.202 104 K C 1.194 177.812 176.600 0.029 0.000 1.048 104 K CA 0.824 57.123 56.287 0.021 0.000 0.948 104 K CB -0.196 32.314 32.500 0.016 0.000 0.742 104 K HN 0.523 nan 8.250 nan 0.000 0.458 105 L N -0.448 120.799 121.223 0.040 0.000 2.640 105 L HA 0.139 4.488 4.340 0.014 0.000 0.230 105 L C 0.642 177.549 176.870 0.061 0.000 1.123 105 L CA 0.321 55.191 54.840 0.048 0.000 0.900 105 L CB 0.461 42.553 42.059 0.055 0.000 1.146 105 L HN 0.106 nan 8.230 nan 0.000 0.484 106 T N -4.855 109.739 114.554 0.067 0.000 3.296 106 T HA 0.224 4.582 4.350 0.014 0.000 0.285 106 T C 0.404 175.150 174.700 0.076 0.000 1.014 106 T CA -0.524 61.626 62.100 0.083 0.000 0.920 106 T CB -0.326 68.609 68.868 0.112 0.000 1.143 106 T HN -0.042 nan 8.240 nan 0.000 0.522 107 N N 3.136 121.868 118.700 0.054 0.000 2.400 107 N HA 0.274 5.022 4.740 0.014 0.000 0.267 107 N C -0.183 175.354 175.510 0.046 0.000 1.208 107 N CA 0.063 53.138 53.050 0.042 0.000 0.951 107 N CB 1.475 39.974 38.487 0.020 0.000 1.227 107 N HN 0.524 nan 8.380 nan 0.000 0.488 108 V N 0.613 120.565 119.914 0.063 0.000 2.409 108 V HA 0.478 4.606 4.120 0.014 0.000 0.291 108 V C 0.221 176.349 176.094 0.056 0.000 1.020 108 V CA -1.222 61.117 62.300 0.065 0.000 0.848 108 V CB 1.544 33.420 31.823 0.088 0.000 0.990 108 V HN 0.303 nan 8.190 nan 0.000 0.430 109 N N 4.309 123.031 118.700 0.036 0.000 2.445 109 N HA 0.444 5.193 4.740 0.014 0.000 0.264 109 N C -2.738 172.798 175.510 0.043 0.000 1.227 109 N CA -1.649 51.416 53.050 0.024 0.000 0.963 109 N CB 0.764 39.258 38.487 0.012 0.000 1.188 109 N HN 0.457 nan 8.380 nan 0.000 0.491 110 P HA 0.042 nan 4.420 nan 0.000 0.261 110 P C 0.654 177.975 177.300 0.036 0.000 1.183 110 P CA 0.797 63.924 63.100 0.046 0.000 0.761 110 P CB 0.107 31.828 31.700 0.036 0.000 0.785 111 G N 1.706 110.529 108.800 0.038 0.000 2.157 111 G HA2 -0.192 3.776 3.960 0.014 0.000 0.239 111 G HA3 -0.192 3.776 3.960 0.014 0.000 0.239 111 G C -0.117 174.803 174.900 0.032 0.000 0.982 111 G CA -0.285 44.834 45.100 0.030 0.000 0.650 111 G HN 0.543 nan 8.290 nan 0.000 0.527 112 E N -0.385 119.839 120.200 0.040 0.000 2.378 112 E HA 0.683 5.041 4.350 0.014 0.000 0.265 112 E C -0.030 176.600 176.600 0.051 0.000 0.932 112 E CA -0.813 55.611 56.400 0.041 0.000 0.795 112 E CB 1.424 31.147 29.700 0.040 0.000 1.296 112 E HN 0.525 nan 8.360 nan 0.000 0.438 113 Q N -0.290 119.539 119.800 0.049 0.000 2.462 113 Q HA 0.846 5.194 4.340 0.014 0.000 0.285 113 Q C -1.775 174.257 176.000 0.055 0.000 1.035 113 Q CA -1.210 54.627 55.803 0.056 0.000 0.799 113 Q CB 2.230 30.999 28.738 0.051 0.000 1.452 113 Q HN 0.487 nan 8.270 nan 0.000 0.404 114 A N 0.732 123.590 122.820 0.064 0.000 2.587 114 A HA 0.838 5.166 4.320 0.014 0.000 0.293 114 A C -1.203 176.422 177.584 0.069 0.000 1.087 114 A CA -0.624 51.450 52.037 0.062 0.000 0.692 114 A CB 2.386 21.426 19.000 0.067 0.000 1.291 114 A HN 0.620 nan 8.150 nan 0.000 0.407 115 T N 1.287 115.878 114.554 0.062 0.000 2.841 115 T HA 0.581 4.939 4.350 0.014 0.000 0.285 115 T C -1.117 173.624 174.700 0.067 0.000 0.991 115 T CA -0.213 61.925 62.100 0.063 0.000 0.966 115 T CB 1.101 69.996 68.868 0.045 0.000 0.962 115 T HN 0.788 nan 8.240 nan 0.000 0.438 116 L N 2.791 124.064 121.223 0.083 0.000 2.362 116 L HA 0.789 5.138 4.340 0.014 0.000 0.271 116 L C -0.515 176.398 176.870 0.072 0.000 1.002 116 L CA -0.686 54.214 54.840 0.099 0.000 0.818 116 L CB 1.739 43.893 42.059 0.158 0.000 1.298 116 L HN 0.606 nan 8.230 nan 0.000 0.420 117 R N 3.856 124.401 120.500 0.075 0.000 2.621 117 R HA 0.717 5.065 4.340 0.014 0.000 0.292 117 R C -1.902 174.472 176.300 0.123 0.000 0.969 117 R CA -0.531 55.580 56.100 0.018 0.000 0.887 117 R CB 1.340 31.639 30.300 -0.002 0.000 1.180 117 R HN 0.651 nan 8.270 nan 0.000 0.450 118 F N 0.414 120.357 119.950 -0.013 0.000 2.613 118 F HA 0.490 5.025 4.527 0.014 0.000 0.310 118 F C -1.248 174.498 175.800 -0.090 0.000 1.085 118 F CA -1.271 56.706 58.000 -0.039 0.000 0.945 118 F CB 1.279 40.193 39.000 -0.143 0.000 1.298 118 F HN 0.298 nan 8.300 nan 0.000 0.455 119 K N 1.911 122.308 120.400 -0.005 0.000 2.297 119 K HA 0.672 5.001 4.320 0.014 0.000 0.286 119 K C -0.487 176.002 176.600 -0.187 0.000 1.053 119 K CA -0.411 55.597 56.287 -0.464 0.000 0.940 119 K CB 1.136 33.356 32.500 -0.468 0.000 1.019 119 K HN 0.934 nan 8.250 nan 0.000 0.475 120 A N 4.774 127.414 122.820 -0.300 0.000 3.016 120 A HA 0.097 4.426 4.320 0.014 0.000 0.303 120 A C 0.008 177.520 177.584 -0.120 0.000 1.507 120 A CA -0.567 51.394 52.037 -0.127 0.000 1.196 120 A CB -0.225 18.689 19.000 -0.143 0.000 1.169 120 A HN 0.872 nan 8.150 nan 0.000 0.544 121 D N 0.503 120.843 120.400 -0.101 0.000 2.328 121 D HA 0.031 4.679 4.640 0.014 0.000 0.221 121 D C 0.326 176.623 176.300 -0.005 0.000 1.072 121 D CA 0.200 54.161 54.000 -0.066 0.000 0.850 121 D CB 0.146 40.904 40.800 -0.069 0.000 0.922 121 D HN 0.469 nan 8.370 nan 0.000 0.516 122 R N 0.338 120.852 120.500 0.023 0.000 2.532 122 R HA 0.383 4.732 4.340 0.014 0.000 0.297 122 R C -0.458 175.987 176.300 0.241 0.000 0.984 122 R CA -0.608 55.568 56.100 0.126 0.000 0.884 122 R CB 1.984 32.386 30.300 0.169 0.000 1.182 122 R HN 0.072 nan 8.270 nan 0.000 0.442 123 S N 1.146 116.963 115.700 0.195 0.000 2.580 123 S HA 0.818 5.297 4.470 0.014 0.000 0.274 123 S C 0.475 175.099 174.600 0.040 0.000 1.329 123 S CA 0.185 58.503 58.200 0.198 0.000 1.036 123 S CB 1.616 64.931 63.200 0.192 0.000 0.919 123 S HN 0.905 nan 8.310 nan 0.000 0.515 124 G N 1.037 109.748 108.800 -0.148 0.000 2.369 124 G HA2 0.350 4.319 3.960 0.014 0.000 0.307 124 G HA3 0.350 4.319 3.960 0.014 0.000 0.307 124 G C -0.668 173.784 174.900 -0.747 0.000 1.327 124 G CA -0.403 44.075 45.100 -1.036 0.000 0.963 124 G HN 1.438 nan 8.290 nan 0.000 0.590 125 T N -1.237 112.772 114.554 -0.908 0.000 2.767 125 T HA 0.741 5.100 4.350 0.014 0.000 0.288 125 T C -0.705 173.702 174.700 -0.488 0.000 0.963 125 T CA -0.370 61.474 62.100 -0.427 0.000 1.019 125 T CB 0.991 69.684 68.868 -0.292 0.000 0.923 125 T HN 0.595 nan 8.240 nan 0.000 0.468 126 F N 1.121 121.040 119.950 -0.051 0.000 2.563 126 F HA 0.575 5.110 4.527 0.014 0.000 0.316 126 F C 0.053 175.839 175.800 -0.023 0.000 1.076 126 F CA -1.401 56.607 58.000 0.012 0.000 0.921 126 F CB 1.831 40.882 39.000 0.086 0.000 1.209 126 F HN 0.352 nan 8.300 nan 0.000 0.462 127 V N 2.402 122.366 119.914 0.083 0.000 2.775 127 V HA 0.170 4.298 4.120 0.014 0.000 0.299 127 V C -0.780 175.153 176.094 -0.269 0.000 1.062 127 V CA -0.402 61.782 62.300 -0.194 0.000 1.063 127 V CB 0.805 32.426 31.823 -0.336 0.000 0.994 127 V HN 0.640 nan 8.190 nan 0.000 0.483 128 Y N 2.810 122.927 120.300 -0.305 0.000 2.485 128 Y HA 0.872 5.430 4.550 0.013 0.000 0.345 128 Y C -0.489 175.233 175.900 -0.296 0.000 0.998 128 Y CA -1.336 56.451 58.100 -0.521 0.000 1.059 128 Y CB 1.309 39.207 38.460 -0.937 0.000 1.234 128 Y HN 0.866 nan 8.280 nan 0.000 0.461 129 H N 0.377 119.374 119.070 -0.121 0.000 2.981 129 H HA 0.563 5.127 4.556 0.014 0.000 0.327 129 H C -1.500 173.973 175.328 0.241 0.000 1.342 129 H CA -1.510 54.593 56.048 0.092 0.000 1.123 129 H CB 0.945 30.714 29.762 0.012 0.000 1.851 129 H HN 1.101 nan 8.280 nan 0.000 0.531 130 C N 1.614 121.216 119.300 0.502 0.000 2.466 130 C HA 0.848 5.317 4.460 0.014 0.000 0.379 130 C C 0.472 175.628 174.990 0.277 0.000 1.251 130 C CA 0.548 59.773 59.018 0.344 0.000 2.263 130 C CB -0.568 27.331 27.740 0.264 0.000 2.511 130 C HN 1.004 nan 8.230 nan 0.000 0.573 131 A N 6.174 129.067 122.820 0.121 0.000 3.307 131 A HA 0.517 4.845 4.320 0.014 0.000 0.289 131 A C -2.953 174.624 177.584 -0.013 0.000 1.138 131 A CA -0.650 51.444 52.037 0.095 0.000 0.860 131 A CB 0.171 19.245 19.000 0.123 0.000 1.318 131 A HN 0.733 nan 8.150 nan 0.000 0.551 132 P HA 0.263 nan 4.420 nan 0.000 0.276 132 P C -0.181 177.061 177.300 -0.097 0.000 1.235 132 P CA 0.146 63.144 63.100 -0.170 0.000 0.772 132 P CB 0.481 31.954 31.700 -0.379 0.000 0.871 133 E N 1.935 122.105 120.200 -0.049 0.000 2.652 133 E HA 0.117 4.476 4.350 0.014 0.000 0.255 133 E C 1.296 177.887 176.600 -0.015 0.000 0.952 133 E CA 1.075 57.464 56.400 -0.018 0.000 0.947 133 E CB -0.451 29.241 29.700 -0.013 0.000 0.912 133 E HN 0.817 nan 8.360 nan 0.000 0.489 134 G N 3.415 112.222 108.800 0.012 0.000 2.205 134 G HA2 -0.317 3.652 3.960 0.014 0.000 0.261 134 G HA3 -0.317 3.652 3.960 0.014 0.000 0.261 134 G C 0.549 175.489 174.900 0.066 0.000 0.980 134 G CA 0.608 45.725 45.100 0.028 0.000 0.632 134 G HN 0.573 nan 8.290 nan 0.000 0.533 135 M N -0.527 119.115 119.600 0.070 0.000 3.017 135 M HA 0.496 4.984 4.480 0.014 0.000 0.423 135 M C 1.133 177.553 176.300 0.200 0.000 1.395 135 M CA -0.341 55.081 55.300 0.203 0.000 0.816 135 M CB 0.333 33.100 32.600 0.279 0.000 1.440 135 M HN -0.077 nan 8.290 nan 0.000 0.506 136 V N 2.163 122.157 119.914 0.133 0.000 2.261 136 V HA -0.099 4.030 4.120 0.014 0.000 0.246 136 V C -0.197 176.016 176.094 0.198 0.000 1.047 136 V CA 2.232 64.614 62.300 0.137 0.000 1.015 136 V CB -1.659 30.238 31.823 0.124 0.000 0.642 136 V HN 0.362 nan 8.190 nan 0.000 0.446 137 P HA -0.195 nan 4.420 nan 0.000 0.217 137 P C 1.435 178.902 177.300 0.279 0.000 1.150 137 P CA 1.669 64.870 63.100 0.168 0.000 0.832 137 P CB -0.194 31.565 31.700 0.099 0.000 0.787 138 W N 1.204 122.601 121.300 0.161 0.000 2.355 138 W HA -0.156 4.513 4.660 0.015 0.000 0.309 138 W C 2.462 179.106 176.519 0.208 0.000 1.206 138 W CA 1.565 59.025 57.345 0.192 0.000 1.284 138 W CB -1.380 28.259 29.460 0.298 0.000 1.145 138 W HN 0.106 nan 8.180 nan 0.000 0.502 139 H N -1.347 117.741 119.070 0.031 0.000 2.387 139 H HA -0.137 4.427 4.556 0.014 0.000 0.299 139 H C 2.169 177.472 175.328 -0.043 0.000 1.090 139 H CA 1.847 57.812 56.048 -0.137 0.000 1.332 139 H CB -0.333 29.410 29.762 -0.031 0.000 1.386 139 H HN 0.018 nan 8.280 nan 0.000 0.516 140 V N 1.162 121.185 119.914 0.181 0.000 2.323 140 V HA -0.194 3.934 4.120 0.014 0.000 0.244 140 V C 2.795 178.982 176.094 0.155 0.000 1.041 140 V CA 1.594 63.977 62.300 0.138 0.000 1.025 140 V CB -0.410 31.445 31.823 0.054 0.000 0.656 140 V HN 0.388 nan 8.190 nan 0.000 0.451 141 V N -2.421 117.599 119.914 0.178 0.000 3.141 141 V HA -0.056 4.072 4.120 0.014 0.000 0.265 141 V C 1.910 178.108 176.094 0.174 0.000 1.126 141 V CA 1.885 64.333 62.300 0.247 0.000 1.141 141 V CB -0.467 31.567 31.823 0.352 0.000 0.743 141 V HN 0.449 nan 8.190 nan 0.000 0.492 142 S N 0.549 116.267 115.700 0.030 0.000 2.603 142 S HA 0.439 4.917 4.470 0.014 0.000 0.220 142 S C 1.542 176.038 174.600 -0.172 0.000 0.967 142 S CA 0.874 59.007 58.200 -0.112 0.000 0.920 142 S CB 0.348 63.334 63.200 -0.355 0.000 0.773 142 S HN 1.262 nan 8.310 nan 0.000 0.529 143 G N 1.069 109.810 108.800 -0.099 0.000 2.227 143 G HA2 -0.150 3.819 3.960 0.014 0.000 0.168 143 G HA3 -0.150 3.819 3.960 0.014 0.000 0.168 143 G C 0.132 175.017 174.900 -0.024 0.000 1.006 143 G CA -0.611 44.362 45.100 -0.210 0.000 0.684 143 G HN 0.401 nan 8.290 nan 0.000 0.489 144 M N 2.803 122.402 119.600 -0.001 0.000 3.237 144 M HA 0.460 4.948 4.480 0.014 0.000 0.266 144 M C 0.432 176.947 176.300 0.359 0.000 1.456 144 M CA 0.572 55.887 55.300 0.025 0.000 1.593 144 M CB 0.017 32.483 32.600 -0.224 0.000 1.129 144 M HN 0.539 nan 8.290 nan 0.000 0.547 145 S N 0.235 116.157 115.700 0.371 0.000 2.567 145 S HA 0.972 5.450 4.470 0.014 0.000 0.270 145 S C -0.631 173.842 174.600 -0.211 0.000 1.152 145 S CA -0.487 57.764 58.200 0.085 0.000 0.835 145 S CB 2.267 65.469 63.200 0.003 0.000 1.115 145 S HN 0.655 nan 8.310 nan 0.000 0.459 146 G N 0.040 108.304 108.800 -0.893 0.000 2.554 146 G HA2 0.657 4.626 3.960 0.014 0.000 0.306 146 G HA3 0.657 4.626 3.960 0.014 0.000 0.306 146 G C -1.583 172.816 174.900 -0.834 0.000 1.320 146 G CA -0.514 44.064 45.100 -0.869 0.000 0.800 146 G HN 0.914 nan 8.290 nan 0.000 0.481 147 T N 0.317 114.683 114.554 -0.313 0.000 2.841 147 T HA 0.549 4.907 4.350 0.014 0.000 0.283 147 T C -1.048 173.769 174.700 0.195 0.000 1.000 147 T CA -0.299 61.768 62.100 -0.055 0.000 0.977 147 T CB 1.762 70.603 68.868 -0.046 0.000 0.979 147 T HN 0.632 nan 8.240 nan 0.000 0.446 148 L N 3.826 125.213 121.223 0.274 0.000 2.280 148 L HA 0.685 5.033 4.340 0.014 0.000 0.287 148 L C -0.533 176.458 176.870 0.201 0.000 1.023 148 L CA -0.515 54.483 54.840 0.263 0.000 0.819 148 L CB 0.930 43.221 42.059 0.386 0.000 1.212 148 L HN 0.738 nan 8.230 nan 0.000 0.420 149 M N 5.929 125.581 119.600 0.086 0.000 2.149 149 M HA 0.504 4.993 4.480 0.014 0.000 0.342 149 M C -1.457 174.879 176.300 0.059 0.000 1.068 149 M CA -0.613 54.723 55.300 0.059 0.000 0.991 149 M CB 1.199 33.782 32.600 -0.027 0.000 1.596 149 M HN 0.425 nan 8.290 nan 0.000 0.439 150 V N 7.207 127.207 119.914 0.144 0.000 2.294 150 V HA 0.321 4.449 4.120 0.014 0.000 0.272 150 V C -0.040 176.133 176.094 0.132 0.000 1.027 150 V CA -0.583 61.785 62.300 0.113 0.000 0.823 150 V CB 0.547 32.483 31.823 0.189 0.000 1.030 150 V HN 0.823 nan 8.190 nan 0.000 0.457 151 L N 7.224 128.424 121.223 -0.038 0.000 2.371 151 L HA 0.391 4.740 4.340 0.014 0.000 0.272 151 L C -2.053 174.851 176.870 0.058 0.000 1.124 151 L CA -1.755 53.066 54.840 -0.033 0.000 0.816 151 L CB 1.145 43.076 42.059 -0.212 0.000 1.129 151 L HN 0.364 nan 8.230 nan 0.000 0.448 152 P HA 0.022 nan 4.420 nan 0.000 0.266 152 P C 0.122 177.513 177.300 0.152 0.000 1.195 152 P CA -0.064 63.090 63.100 0.090 0.000 0.768 152 P CB 0.543 32.264 31.700 0.035 0.000 0.838 153 R N 2.253 122.835 120.500 0.137 0.000 2.152 153 R HA -0.128 4.221 4.340 0.014 0.000 0.232 153 R C 1.205 177.533 176.300 0.047 0.000 1.117 153 R CA 1.638 57.804 56.100 0.109 0.000 0.981 153 R CB -0.234 30.089 30.300 0.038 0.000 0.870 153 R HN 0.613 nan 8.270 nan 0.000 0.451 154 D N -1.063 119.356 120.400 0.033 0.000 2.328 154 D HA 0.068 4.717 4.640 0.014 0.000 0.226 154 D C 0.770 177.070 176.300 -0.000 0.000 1.066 154 D CA 0.711 54.715 54.000 0.006 0.000 0.861 154 D CB 0.192 40.993 40.800 0.001 0.000 0.912 154 D HN 0.291 nan 8.370 nan 0.000 0.521 155 G N 0.726 109.533 108.800 0.012 0.000 2.760 155 G HA2 -0.213 3.756 3.960 0.014 0.000 0.246 155 G HA3 -0.213 3.756 3.960 0.014 0.000 0.246 155 G C -0.565 174.273 174.900 -0.103 0.000 1.359 155 G CA -0.477 44.604 45.100 -0.032 0.000 0.861 155 G HN 0.270 nan 8.290 nan 0.000 0.541 156 L N 0.379 121.505 121.223 -0.161 0.000 2.417 156 L HA 0.551 4.900 4.340 0.014 0.000 0.268 156 L C 0.496 177.324 176.870 -0.069 0.000 1.158 156 L CA -0.472 54.236 54.840 -0.219 0.000 0.819 156 L CB 0.922 42.808 42.059 -0.289 0.000 1.112 156 L HN 0.455 nan 8.230 nan 0.000 0.458 157 K N 1.180 121.577 120.400 -0.005 0.000 2.443 157 K HA 0.370 4.698 4.320 0.014 0.000 0.251 157 K C -0.935 175.593 176.600 -0.121 0.000 0.972 157 K CA -0.840 55.421 56.287 -0.044 0.000 0.833 157 K CB 1.975 34.458 32.500 -0.028 0.000 1.317 157 K HN 0.584 nan 8.250 nan 0.000 0.441 158 D N -0.143 120.060 120.400 -0.327 0.000 2.478 158 D HA 0.263 4.911 4.640 0.014 0.000 0.269 158 D C -1.779 174.289 176.300 -0.387 0.000 1.232 158 D CA -1.588 51.997 54.000 -0.691 0.000 1.059 158 D CB 0.022 40.229 40.800 -0.988 0.000 1.104 158 D HN 0.060 nan 8.370 nan 0.000 0.566 159 P HA -0.055 nan 4.420 nan 0.000 0.222 159 P C 0.728 177.978 177.300 -0.082 0.000 1.147 159 P CA 1.316 64.327 63.100 -0.149 0.000 0.790 159 P CB 0.081 31.739 31.700 -0.071 0.000 0.780 160 Q N -1.615 118.130 119.800 -0.093 0.000 2.360 160 Q HA 0.284 4.633 4.340 0.014 0.000 0.202 160 Q C 0.983 176.954 176.000 -0.050 0.000 0.915 160 Q CA 0.454 56.229 55.803 -0.046 0.000 0.943 160 Q CB -0.016 28.708 28.738 -0.024 0.000 1.064 160 Q HN 0.186 nan 8.270 nan 0.000 0.511 161 G N 1.661 110.418 108.800 -0.072 0.000 2.132 161 G HA2 -0.262 3.707 3.960 0.014 0.000 0.234 161 G HA3 -0.262 3.707 3.960 0.014 0.000 0.234 161 G C -0.151 174.713 174.900 -0.060 0.000 0.989 161 G CA -0.192 44.876 45.100 -0.053 0.000 0.676 161 G HN 0.178 nan 8.290 nan 0.000 0.522 162 K N 0.930 121.278 120.400 -0.087 0.000 2.174 162 K HA 0.451 4.780 4.320 0.014 0.000 0.275 162 K C -2.426 174.124 176.600 -0.084 0.000 1.015 162 K CA -1.807 54.437 56.287 -0.072 0.000 0.933 162 K CB 1.169 33.633 32.500 -0.061 0.000 1.025 162 K HN 0.024 nan 8.250 nan 0.000 0.463 163 P HA 0.121 nan 4.420 nan 0.000 0.271 163 P C -0.828 176.454 177.300 -0.029 0.000 1.216 163 P CA 0.049 63.125 63.100 -0.040 0.000 0.776 163 P CB 0.554 32.237 31.700 -0.028 0.000 0.881 164 L N 2.929 124.145 121.223 -0.012 0.000 2.346 164 L HA 0.545 4.893 4.340 0.014 0.000 0.274 164 L C 0.189 177.119 176.870 0.101 0.000 1.007 164 L CA -0.657 54.207 54.840 0.040 0.000 0.818 164 L CB 1.795 43.870 42.059 0.026 0.000 1.284 164 L HN 0.514 nan 8.230 nan 0.000 0.424 165 H N 2.270 121.345 119.070 0.009 0.000 2.851 165 H HA 0.420 4.984 4.556 0.014 0.000 0.372 165 H C -1.799 173.537 175.328 0.013 0.000 1.158 165 H CA -0.503 55.505 56.048 -0.067 0.000 1.159 165 H CB 2.239 31.938 29.762 -0.105 0.000 1.757 165 H HN 0.525 nan 8.280 nan 0.000 0.546 166 Y N 1.455 121.433 120.300 -0.536 0.000 2.509 166 Y HA 0.358 4.915 4.550 0.013 0.000 0.341 166 Y C 0.362 175.949 175.900 -0.522 0.000 1.038 166 Y CA -1.081 56.814 58.100 -0.342 0.000 1.089 166 Y CB 0.938 39.283 38.460 -0.191 0.000 1.241 166 Y HN 0.396 nan 8.280 nan 0.000 0.468 167 D N 1.128 121.495 120.400 -0.055 0.000 2.240 167 D HA 0.091 4.740 4.640 0.014 0.000 0.206 167 D C 0.053 176.343 176.300 -0.015 0.000 0.963 167 D CA 0.949 54.931 54.000 -0.031 0.000 0.863 167 D CB 0.380 41.218 40.800 0.062 0.000 0.973 167 D HN 0.581 nan 8.370 nan 0.000 0.501 168 R N -0.445 120.082 120.500 0.045 0.000 2.643 168 R HA 0.674 5.023 4.340 0.014 0.000 0.269 168 R C -1.354 174.864 176.300 -0.136 0.000 1.037 168 R CA -0.647 55.404 56.100 -0.082 0.000 0.894 168 R CB 2.493 32.652 30.300 -0.236 0.000 1.238 168 R HN -0.104 nan 8.270 nan 0.000 0.459 169 A N 2.176 124.854 122.820 -0.238 0.000 2.355 169 A HA 0.746 5.075 4.320 0.014 0.000 0.317 169 A C -1.621 175.739 177.584 -0.374 0.000 1.094 169 A CA -0.467 51.395 52.037 -0.292 0.000 0.764 169 A CB 0.836 19.733 19.000 -0.171 0.000 1.230 169 A HN 0.569 nan 8.150 nan 0.000 0.448 170 Y N -0.085 120.174 120.300 -0.069 0.000 2.485 170 Y HA 0.696 5.252 4.550 0.011 0.000 0.345 170 Y C 0.578 176.420 175.900 -0.098 0.000 0.998 170 Y CA -0.558 57.502 58.100 -0.066 0.000 1.059 170 Y CB 2.619 41.032 38.460 -0.079 0.000 1.234 170 Y HN 0.589 nan 8.280 nan 0.000 0.461 171 T N 4.083 118.700 114.554 0.104 0.000 2.812 171 T HA 0.738 5.096 4.350 0.014 0.000 0.282 171 T C -1.167 173.493 174.700 -0.067 0.000 0.990 171 T CA -0.389 61.707 62.100 -0.007 0.000 0.960 171 T CB 0.114 68.979 68.868 -0.005 0.000 0.948 171 T HN 0.464 nan 8.240 nan 0.000 0.438 172 I N 3.843 124.304 120.570 -0.181 0.000 2.436 172 I HA 0.575 4.754 4.170 0.014 0.000 0.289 172 I C 0.648 176.538 176.117 -0.378 0.000 1.010 172 I CA -0.698 60.398 61.300 -0.339 0.000 1.098 172 I CB 2.122 39.749 38.000 -0.622 0.000 1.266 172 I HN 0.738 nan 8.210 nan 0.000 0.434 173 G N 4.310 112.975 108.800 -0.226 0.000 2.417 173 G HA2 0.505 4.474 3.960 0.014 0.000 0.320 173 G HA3 0.505 4.474 3.960 0.014 0.000 0.320 173 G C -1.108 173.615 174.900 -0.295 0.000 1.204 173 G CA -0.347 44.600 45.100 -0.254 0.000 0.923 173 G HN 0.612 nan 8.290 nan 0.000 0.466 174 E N 1.946 121.886 120.200 -0.435 0.000 2.151 174 E HA 0.527 4.886 4.350 0.014 0.000 0.275 174 E C -1.300 175.030 176.600 -0.450 0.000 0.936 174 E CA -0.694 55.637 56.400 -0.114 0.000 0.777 174 E CB 0.965 30.788 29.700 0.205 0.000 1.108 174 E HN 0.260 nan 8.360 nan 0.000 0.401 175 F N 3.823 123.823 119.950 0.082 0.000 2.460 175 F HA 0.188 4.723 4.527 0.014 0.000 0.341 175 F C -0.197 175.604 175.800 0.002 0.000 1.130 175 F CA -1.119 56.901 58.000 0.034 0.000 0.962 175 F CB 1.244 40.250 39.000 0.009 0.000 1.171 175 F HN 0.349 nan 8.300 nan 0.000 0.436 176 D N 4.893 125.363 120.400 0.116 0.000 2.325 176 D HA 0.296 4.944 4.640 0.014 0.000 0.251 176 D C -0.495 175.740 176.300 -0.108 0.000 1.196 176 D CA -0.017 53.971 54.000 -0.020 0.000 0.866 176 D CB 1.281 42.088 40.800 0.012 0.000 1.101 176 D HN 0.384 nan 8.370 nan 0.000 0.476 177 L N 1.652 122.721 121.223 -0.256 0.000 2.334 177 L HA 0.369 4.718 4.340 0.014 0.000 0.273 177 L C -0.697 175.890 176.870 -0.470 0.000 1.013 177 L CA -1.205 53.515 54.840 -0.201 0.000 0.816 177 L CB 1.226 43.238 42.059 -0.080 0.000 1.278 177 L HN 0.333 nan 8.230 nan 0.000 0.431 178 Y N 2.719 123.085 120.300 0.110 0.000 2.837 178 Y HA 0.448 5.006 4.550 0.015 0.000 0.356 178 Y C -0.081 175.900 175.900 0.134 0.000 1.035 178 Y CA -0.380 57.791 58.100 0.117 0.000 1.165 178 Y CB 0.546 39.063 38.460 0.095 0.000 1.147 178 Y HN 0.323 nan 8.280 nan 0.000 0.628 179 I N 4.705 125.396 120.570 0.201 0.000 2.304 179 I HA 0.294 4.472 4.170 0.014 0.000 0.291 179 I C -2.325 174.012 176.117 0.367 0.000 1.018 179 I CA -2.107 59.327 61.300 0.223 0.000 1.260 179 I CB 1.235 39.243 38.000 0.013 0.000 1.390 179 I HN 0.193 nan 8.210 nan 0.000 0.475 180 P HA 0.169 nan 4.420 nan 0.000 0.271 180 P C -0.911 176.552 177.300 0.272 0.000 1.218 180 P CA -0.304 62.968 63.100 0.287 0.000 0.780 180 P CB 0.613 32.479 31.700 0.277 0.000 0.901 181 K N 1.302 121.778 120.400 0.126 0.000 2.138 181 K HA 0.580 4.908 4.320 0.014 0.000 0.263 181 K C 0.703 177.296 176.600 -0.012 0.000 0.965 181 K CA -0.715 55.559 56.287 -0.023 0.000 0.868 181 K CB 1.572 33.979 32.500 -0.154 0.000 1.083 181 K HN 0.543 nan 8.250 nan 0.000 0.443 182 G N 1.482 110.258 108.800 -0.041 0.000 2.543 182 G HA2 0.164 4.132 3.960 0.014 0.000 0.290 182 G HA3 0.164 4.132 3.960 0.014 0.000 0.290 182 G C -1.742 173.134 174.900 -0.039 0.000 1.310 182 G CA -1.138 43.943 45.100 -0.030 0.000 1.025 182 G HN 0.335 nan 8.290 nan 0.000 0.502 183 P HA -0.020 nan 4.420 nan 0.000 0.222 183 P C 0.829 178.107 177.300 -0.036 0.000 1.147 183 P CA 1.230 64.313 63.100 -0.027 0.000 0.790 183 P CB 0.165 31.854 31.700 -0.018 0.000 0.780 184 D N -1.961 118.414 120.400 -0.043 0.000 2.328 184 D HA 0.126 4.774 4.640 0.014 0.000 0.221 184 D C 1.352 177.613 176.300 -0.065 0.000 1.072 184 D CA 0.290 54.263 54.000 -0.046 0.000 0.850 184 D CB -0.986 39.789 40.800 -0.041 0.000 0.922 184 D HN 0.173 nan 8.370 nan 0.000 0.516 185 G N 0.181 108.930 108.800 -0.084 0.000 2.148 185 G HA2 -0.315 3.654 3.960 0.014 0.000 0.254 185 G HA3 -0.315 3.654 3.960 0.014 0.000 0.254 185 G C 0.095 174.882 174.900 -0.189 0.000 0.981 185 G CA 0.322 45.347 45.100 -0.125 0.000 0.670 185 G HN 0.482 nan 8.290 nan 0.000 0.528 186 K N -0.648 119.652 120.400 -0.166 0.000 2.156 186 K HA 0.568 4.896 4.320 0.014 0.000 0.250 186 K C -0.239 176.243 176.600 -0.197 0.000 0.955 186 K CA -1.024 55.154 56.287 -0.182 0.000 0.855 186 K CB 1.143 33.599 32.500 -0.073 0.000 1.101 186 K HN 0.089 nan 8.250 nan 0.000 0.434 187 Y N 1.739 122.042 120.300 0.006 0.000 2.497 187 Y HA -0.000 4.559 4.550 0.015 0.000 0.334 187 Y C 0.770 176.640 175.900 -0.050 0.000 1.199 187 Y CA 0.327 58.435 58.100 0.012 0.000 1.425 187 Y CB 0.348 38.840 38.460 0.053 0.000 1.291 187 Y HN 0.224 nan 8.280 nan 0.000 0.562 188 K N 2.123 122.568 120.400 0.074 0.000 2.185 188 K HA 0.118 4.447 4.320 0.014 0.000 0.271 188 K C -0.763 175.652 176.600 -0.309 0.000 1.013 188 K CA -0.595 55.574 56.287 -0.197 0.000 0.943 188 K CB 0.562 32.845 32.500 -0.361 0.000 0.998 188 K HN 0.559 nan 8.250 nan 0.000 0.468 189 D N 1.851 122.013 120.400 -0.397 0.000 2.391 189 D HA 0.202 4.851 4.640 0.014 0.000 0.245 189 D C -1.341 174.711 176.300 -0.413 0.000 1.069 189 D CA -0.434 53.401 54.000 -0.275 0.000 0.831 189 D CB 0.699 41.432 40.800 -0.113 0.000 1.204 189 D HN 0.253 nan 8.370 nan 0.000 0.503 190 Y N 1.006 121.333 120.300 0.046 0.000 2.387 190 Y HA 0.460 5.018 4.550 0.014 0.000 0.336 190 Y C 1.235 177.159 175.900 0.040 0.000 1.067 190 Y CA -0.802 57.327 58.100 0.049 0.000 1.114 190 Y CB 2.112 40.614 38.460 0.069 0.000 1.208 190 Y HN 0.477 nan 8.280 nan 0.000 0.458 191 A N 1.296 124.229 122.820 0.189 0.000 1.930 191 A HA 0.049 4.377 4.320 0.014 0.000 0.215 191 A C 0.999 178.652 177.584 0.115 0.000 1.176 191 A CA 1.621 53.726 52.037 0.114 0.000 0.632 191 A CB -0.552 18.499 19.000 0.084 0.000 0.819 191 A HN 0.713 nan 8.150 nan 0.000 0.445 192 T N -4.677 109.960 114.554 0.139 0.000 2.926 192 T HA 0.494 4.852 4.350 0.014 0.000 0.289 192 T C 0.713 175.486 174.700 0.122 0.000 1.054 192 T CA -0.141 62.023 62.100 0.107 0.000 1.015 192 T CB 1.104 70.022 68.868 0.083 0.000 1.167 192 T HN 0.176 nan 8.240 nan 0.000 0.526 193 L N 1.582 122.866 121.223 0.103 0.000 2.027 193 L HA 0.205 4.553 4.340 0.014 0.000 0.206 193 L C 2.750 179.758 176.870 0.230 0.000 1.074 193 L CA 2.494 57.417 54.840 0.138 0.000 0.745 193 L CB -1.457 40.641 42.059 0.065 0.000 0.898 193 L HN 0.931 nan 8.230 nan 0.000 0.433 194 A N -0.754 122.173 122.820 0.178 0.000 1.940 194 A HA -0.241 4.087 4.320 0.014 0.000 0.219 194 A C 2.167 179.786 177.584 0.059 0.000 1.176 194 A CA 1.870 53.999 52.037 0.153 0.000 0.631 194 A CB -0.684 18.366 19.000 0.083 0.000 0.814 194 A HN 0.632 nan 8.150 nan 0.000 0.446 195 E N 0.189 120.412 120.200 0.037 0.000 2.268 195 E HA -0.126 4.232 4.350 0.014 0.000 0.195 195 E C 2.150 178.588 176.600 -0.269 0.000 0.995 195 E CA 1.162 57.556 56.400 -0.009 0.000 0.836 195 E CB -0.123 29.646 29.700 0.115 0.000 0.763 195 E HN 0.823 nan 8.360 nan 0.000 0.491 196 S N -0.249 115.168 115.700 -0.471 0.000 2.489 196 S HA -0.144 4.334 4.470 0.014 0.000 0.228 196 S C 1.795 176.103 174.600 -0.486 0.000 0.995 196 S CA 0.138 57.737 58.200 -1.002 0.000 0.934 196 S CB -0.307 62.513 63.200 -0.632 0.000 0.771 196 S HN 0.352 nan 8.310 nan 0.000 0.522 197 Y N 3.116 123.131 120.300 -0.476 0.000 2.030 197 Y HA -0.055 4.503 4.550 0.014 0.000 0.274 197 Y C 2.519 178.104 175.900 -0.526 0.000 1.153 197 Y CA 1.564 59.203 58.100 -0.769 0.000 1.115 197 Y CB -1.167 36.759 38.460 -0.890 0.000 0.969 197 Y HN 0.272 nan 8.280 nan 0.000 0.488 198 G N -0.411 108.143 108.800 -0.411 0.000 2.440 198 G HA2 -0.273 3.695 3.960 0.014 0.000 0.218 198 G HA3 -0.273 3.695 3.960 0.014 0.000 0.218 198 G C 1.320 176.034 174.900 -0.311 0.000 1.154 198 G CA 1.236 46.119 45.100 -0.361 0.000 0.767 198 G HN 0.446 nan 8.290 nan 0.000 0.552 199 D N 0.036 120.311 120.400 -0.209 0.000 2.149 199 D HA -0.037 4.611 4.640 0.014 0.000 0.201 199 D C 2.701 178.930 176.300 -0.118 0.000 0.972 199 D CA 1.242 55.190 54.000 -0.088 0.000 0.835 199 D CB -0.518 40.330 40.800 0.079 0.000 0.966 199 D HN 0.209 nan 8.370 nan 0.000 0.476 200 T N 0.602 115.026 114.554 -0.215 0.000 2.777 200 T HA -0.068 4.290 4.350 0.014 0.000 0.266 200 T C 2.241 176.808 174.700 -0.220 0.000 1.040 200 T CA 0.614 62.630 62.100 -0.139 0.000 1.141 200 T CB -0.177 68.628 68.868 -0.106 0.000 0.868 200 T HN -0.025 nan 8.240 nan 0.000 0.444 201 V N 1.479 121.118 119.914 -0.459 0.000 2.407 201 V HA -0.195 3.934 4.120 0.014 0.000 0.248 201 V C 2.581 178.531 176.094 -0.240 0.000 1.055 201 V CA 1.626 63.681 62.300 -0.408 0.000 1.049 201 V CB -0.691 30.770 31.823 -0.604 0.000 0.662 201 V HN 0.482 nan 8.190 nan 0.000 0.455 202 Q N -0.205 119.478 119.800 -0.195 0.000 2.084 202 Q HA -0.178 4.170 4.340 0.014 0.000 0.202 202 Q C 2.228 178.195 176.000 -0.055 0.000 0.978 202 Q CA 2.006 57.745 55.803 -0.106 0.000 0.844 202 Q CB -0.030 28.662 28.738 -0.078 0.000 0.898 202 Q HN 0.559 nan 8.270 nan 0.000 0.426 203 V N 0.522 120.425 119.914 -0.018 0.000 2.358 203 V HA -0.279 3.850 4.120 0.014 0.000 0.246 203 V C 2.271 178.383 176.094 0.030 0.000 1.047 203 V CA 1.722 64.064 62.300 0.071 0.000 1.035 203 V CB -0.506 31.424 31.823 0.177 0.000 0.658 203 V HN 0.433 nan 8.190 nan 0.000 0.452 204 M N -0.436 119.075 119.600 -0.148 0.000 2.106 204 M HA -0.238 4.251 4.480 0.014 0.000 0.259 204 M C 2.372 178.499 176.300 -0.287 0.000 1.068 204 M CA 1.964 56.968 55.300 -0.494 0.000 1.100 204 M CB -0.531 31.784 32.600 -0.475 0.000 1.351 204 M HN 0.169 nan 8.290 nan 0.000 0.404 205 R N -0.253 120.154 120.500 -0.155 0.000 2.241 205 R HA -0.104 4.245 4.340 0.014 0.000 0.224 205 R C 2.203 178.478 176.300 -0.042 0.000 1.101 205 R CA 1.701 57.745 56.100 -0.092 0.000 0.995 205 R CB -0.659 29.596 30.300 -0.074 0.000 0.870 205 R HN 0.564 nan 8.270 nan 0.000 0.463 206 T N -1.691 112.857 114.554 -0.009 0.000 3.035 206 T HA 0.020 4.378 4.350 0.014 0.000 0.268 206 T C 1.149 175.884 174.700 0.057 0.000 1.109 206 T CA 0.439 62.557 62.100 0.031 0.000 1.119 206 T CB -0.132 68.773 68.868 0.061 0.000 0.900 206 T HN 0.312 nan 8.240 nan 0.000 0.503 207 L N 0.149 121.409 121.223 0.061 0.000 4.232 207 L HA -0.139 4.210 4.340 0.014 0.000 0.415 207 L C -0.463 176.541 176.870 0.222 0.000 1.168 207 L CA 0.618 55.526 54.840 0.113 0.000 0.966 207 L CB -2.830 39.266 42.059 0.063 0.000 2.052 207 L HN 0.377 nan 8.230 nan 0.000 0.887 208 T N 0.513 115.229 114.554 0.269 0.000 2.842 208 T HA 0.482 4.841 4.350 0.014 0.000 0.308 208 T C -2.212 172.594 174.700 0.177 0.000 1.041 208 T CA -1.151 61.064 62.100 0.191 0.000 0.964 208 T CB 1.689 70.623 68.868 0.110 0.000 0.972 208 T HN -0.091 nan 8.240 nan 0.000 0.460 209 P HA 0.164 nan 4.420 nan 0.000 0.271 209 P C 0.835 178.027 177.300 -0.181 0.000 1.218 209 P CA -0.329 62.525 63.100 -0.410 0.000 0.780 209 P CB 0.750 32.188 31.700 -0.438 0.000 0.901 210 S N 0.758 116.367 115.700 -0.152 0.000 2.425 210 S HA 0.005 4.483 4.470 0.014 0.000 0.225 210 S C 0.556 174.962 174.600 -0.323 0.000 1.024 210 S CA 0.546 58.697 58.200 -0.082 0.000 0.951 210 S CB -0.551 62.719 63.200 0.118 0.000 0.796 210 S HN 0.550 nan 8.310 nan 0.000 0.498 211 H N -0.472 118.492 119.070 -0.178 0.000 2.961 211 H HA 0.590 5.155 4.556 0.014 0.000 0.371 211 H C -1.468 173.763 175.328 -0.163 0.000 1.190 211 H CA -0.959 54.991 56.048 -0.163 0.000 1.138 211 H CB 1.775 31.429 29.762 -0.180 0.000 1.816 211 H HN 0.126 nan 8.280 nan 0.000 0.551 212 I N 2.662 123.223 120.570 -0.015 0.000 2.497 212 I HA 0.213 4.392 4.170 0.014 0.000 0.284 212 I C -0.297 175.791 176.117 -0.048 0.000 1.060 212 I CA -0.860 60.419 61.300 -0.034 0.000 1.071 212 I CB 1.872 39.832 38.000 -0.067 0.000 1.216 212 I HN 0.255 nan 8.210 nan 0.000 0.442 213 V N 1.916 121.854 119.914 0.041 0.000 2.960 213 V HA 0.628 4.757 4.120 0.014 0.000 0.315 213 V C -0.890 175.348 176.094 0.240 0.000 1.087 213 V CA -0.723 61.594 62.300 0.027 0.000 0.982 213 V CB 2.280 34.120 31.823 0.030 0.000 1.039 213 V HN 0.324 nan 8.190 nan 0.000 0.437 214 F N 2.488 122.460 119.950 0.038 0.000 2.404 214 F HA 0.549 5.084 4.527 0.013 0.000 0.345 214 F C 0.992 176.836 175.800 0.073 0.000 1.110 214 F CA -0.890 57.135 58.000 0.042 0.000 1.130 214 F CB 0.320 39.313 39.000 -0.012 0.000 1.129 214 F HN 0.815 nan 8.300 nan 0.000 0.500 215 N N 1.895 120.793 118.700 0.331 0.000 2.727 215 N HA -0.182 4.566 4.740 0.014 0.000 0.249 215 N C 0.981 176.526 175.510 0.059 0.000 1.048 215 N CA 1.326 54.487 53.050 0.186 0.000 0.714 215 N CB -1.214 37.339 38.487 0.109 0.000 0.959 215 N HN 1.066 nan 8.380 nan 0.000 0.544 216 G N -1.671 107.126 108.800 -0.005 0.000 2.234 216 G HA2 -0.325 3.644 3.960 0.014 0.000 0.235 216 G HA3 -0.325 3.644 3.960 0.014 0.000 0.235 216 G C -0.046 174.795 174.900 -0.100 0.000 0.997 216 G CA 0.876 45.890 45.100 -0.142 0.000 0.623 216 G HN 0.970 nan 8.290 nan 0.000 0.514 217 K N -1.329 119.045 120.400 -0.044 0.000 2.642 217 K HA 0.673 5.001 4.320 0.014 0.000 0.290 217 K C -0.556 176.014 176.600 -0.050 0.000 1.006 217 K CA -0.876 55.371 56.287 -0.067 0.000 0.869 217 K CB 1.346 33.804 32.500 -0.070 0.000 1.499 217 K HN 0.411 nan 8.250 nan 0.000 0.403 218 V N 1.712 121.589 119.914 -0.060 0.000 2.599 218 V HA 0.279 4.408 4.120 0.014 0.000 0.300 218 V C 1.430 177.487 176.094 -0.062 0.000 1.034 218 V CA 1.621 63.882 62.300 -0.064 0.000 1.115 218 V CB 0.126 31.928 31.823 -0.034 0.000 0.934 218 V HN 1.083 nan 8.190 nan 0.000 0.485 219 G N 3.923 112.671 108.800 -0.088 0.000 2.148 219 G HA2 -0.230 3.739 3.960 0.014 0.000 0.254 219 G HA3 -0.230 3.739 3.960 0.014 0.000 0.254 219 G C 0.972 175.846 174.900 -0.045 0.000 0.981 219 G CA 0.478 45.531 45.100 -0.077 0.000 0.670 219 G HN 1.357 nan 8.290 nan 0.000 0.528 220 A N -0.488 122.318 122.820 -0.023 0.000 1.940 220 A HA 0.244 4.572 4.320 0.014 0.000 0.219 220 A C 1.879 179.469 177.584 0.010 0.000 1.176 220 A CA 1.683 53.722 52.037 0.004 0.000 0.631 220 A CB -0.152 18.867 19.000 0.031 0.000 0.814 220 A HN 0.984 nan 8.150 nan 0.000 0.446 221 L N 0.853 122.086 121.223 0.016 0.000 3.094 221 L HA 0.206 4.555 4.340 0.014 0.000 0.254 221 L C 0.291 177.150 176.870 -0.018 0.000 1.298 221 L CA -0.086 54.763 54.840 0.015 0.000 1.050 221 L CB -0.117 41.981 42.059 0.065 0.000 1.420 221 L HN 0.459 nan 8.230 nan 0.000 0.548 222 T N -4.600 109.932 114.554 -0.036 0.000 2.907 222 T HA 0.766 5.125 4.350 0.014 0.000 0.290 222 T C 0.881 175.640 174.700 0.098 0.000 1.066 222 T CA 0.059 62.149 62.100 -0.018 0.000 1.012 222 T CB 2.473 71.231 68.868 -0.182 0.000 1.184 222 T HN 0.270 nan 8.240 nan 0.000 0.522 223 G N 1.413 110.343 108.800 0.217 0.000 2.665 223 G HA2 -0.238 3.730 3.960 0.014 0.000 0.326 223 G HA3 -0.238 3.730 3.960 0.014 0.000 0.326 223 G C 1.391 176.344 174.900 0.088 0.000 1.231 223 G CA 1.463 46.645 45.100 0.136 0.000 0.992 223 G HN 1.851 nan 8.290 nan 0.000 0.549 224 A N -0.209 122.646 122.820 0.058 0.000 2.015 224 A HA 0.059 4.387 4.320 0.014 0.000 0.219 224 A C 1.850 179.456 177.584 0.037 0.000 1.163 224 A CA 2.047 54.109 52.037 0.042 0.000 0.646 224 A CB -0.288 18.731 19.000 0.032 0.000 0.806 224 A HN 0.617 nan 8.150 nan 0.000 0.448 225 N N 0.290 119.012 118.700 0.036 0.000 2.276 225 N HA 0.271 5.019 4.740 0.014 0.000 0.212 225 N C 0.342 175.861 175.510 0.015 0.000 1.127 225 N CA 0.554 53.617 53.050 0.022 0.000 0.834 225 N CB 0.203 38.699 38.487 0.015 0.000 1.014 225 N HN 0.455 nan 8.380 nan 0.000 0.491 226 A N 0.847 123.690 122.820 0.039 0.000 2.466 226 A HA 0.285 4.613 4.320 0.014 0.000 0.238 226 A C 0.657 178.214 177.584 -0.044 0.000 1.074 226 A CA -0.181 51.881 52.037 0.041 0.000 0.774 226 A CB 0.296 19.362 19.000 0.110 0.000 1.015 226 A HN 0.264 nan 8.150 nan 0.000 0.498 227 L N 0.987 122.129 121.223 -0.135 0.000 2.452 227 L HA 0.431 4.780 4.340 0.014 0.000 0.267 227 L C 0.935 177.718 176.870 -0.145 0.000 1.188 227 L CA -0.099 54.537 54.840 -0.341 0.000 0.821 227 L CB 0.666 42.312 42.059 -0.687 0.000 1.102 227 L HN 0.902 nan 8.230 nan 0.000 0.470 228 T N -0.760 113.769 114.554 -0.042 0.000 2.907 228 T HA 0.895 5.254 4.350 0.014 0.000 0.292 228 T C -0.583 174.169 174.700 0.086 0.000 1.043 228 T CA -0.609 61.506 62.100 0.026 0.000 1.003 228 T CB 2.368 71.268 68.868 0.052 0.000 1.084 228 T HN 0.871 nan 8.240 nan 0.000 0.483 229 A N 1.446 124.239 122.820 -0.045 0.000 2.536 229 A HA 0.825 5.153 4.320 0.014 0.000 0.293 229 A C -1.583 175.939 177.584 -0.103 0.000 1.119 229 A CA -1.147 50.851 52.037 -0.066 0.000 0.654 229 A CB 1.302 20.197 19.000 -0.175 0.000 1.291 229 A HN 0.845 nan 8.150 nan 0.000 0.439 230 K N 0.179 120.553 120.400 -0.042 0.000 2.375 230 K HA 0.597 4.925 4.320 0.014 0.000 0.249 230 K C -0.916 175.709 176.600 0.042 0.000 0.942 230 K CA -0.877 55.408 56.287 -0.002 0.000 0.806 230 K CB 2.356 34.876 32.500 0.032 0.000 1.227 230 K HN 0.446 nan 8.250 nan 0.000 0.430 231 V N 1.728 121.681 119.914 0.066 0.000 2.694 231 V HA 0.024 4.153 4.120 0.014 0.000 0.306 231 V C 1.394 177.540 176.094 0.087 0.000 1.054 231 V CA 2.036 64.402 62.300 0.111 0.000 1.161 231 V CB 0.391 32.271 31.823 0.095 0.000 0.916 231 V HN 1.181 nan 8.190 nan 0.000 0.490 232 G N 3.489 112.340 108.800 0.084 0.000 2.234 232 G HA2 -0.194 3.775 3.960 0.014 0.000 0.235 232 G HA3 -0.194 3.775 3.960 0.014 0.000 0.235 232 G C 0.111 175.047 174.900 0.061 0.000 0.997 232 G CA 0.143 45.272 45.100 0.048 0.000 0.623 232 G HN 0.653 nan 8.290 nan 0.000 0.514 233 E N 0.968 121.232 120.200 0.106 0.000 2.343 233 E HA 0.499 4.858 4.350 0.014 0.000 0.269 233 E C -0.383 176.291 176.600 0.124 0.000 1.047 233 E CA 0.078 56.550 56.400 0.121 0.000 0.874 233 E CB 0.829 30.613 29.700 0.140 0.000 1.033 233 E HN 0.129 nan 8.360 nan 0.000 0.409 234 T N 2.049 116.665 114.554 0.103 0.000 2.758 234 T HA 0.335 4.694 4.350 0.014 0.000 0.285 234 T C -0.413 174.361 174.700 0.125 0.000 0.981 234 T CA -0.570 61.578 62.100 0.080 0.000 0.965 234 T CB 0.921 69.848 68.868 0.098 0.000 0.927 234 T HN 0.086 nan 8.240 nan 0.000 0.448 235 V N 4.189 124.178 119.914 0.126 0.000 2.581 235 V HA 0.510 4.639 4.120 0.014 0.000 0.303 235 V C -0.377 175.747 176.094 0.050 0.000 1.041 235 V CA -0.989 61.390 62.300 0.130 0.000 0.907 235 V CB 1.864 33.861 31.823 0.290 0.000 0.994 235 V HN 0.688 nan 8.190 nan 0.000 0.442 236 L N 6.002 127.167 121.223 -0.097 0.000 2.265 236 L HA 0.560 4.908 4.340 0.014 0.000 0.289 236 L C -0.762 176.046 176.870 -0.104 0.000 1.033 236 L CA 0.246 54.949 54.840 -0.229 0.000 0.814 236 L CB 0.728 42.315 42.059 -0.787 0.000 1.203 236 L HN 0.535 nan 8.230 nan 0.000 0.423 237 L N 6.957 128.178 121.223 -0.003 0.000 2.276 237 L HA 0.484 4.833 4.340 0.014 0.000 0.286 237 L C -0.416 176.496 176.870 0.070 0.000 1.024 237 L CA -0.328 54.526 54.840 0.024 0.000 0.826 237 L CB 1.085 43.149 42.059 0.009 0.000 1.211 237 L HN 0.551 nan 8.230 nan 0.000 0.422 238 I N 2.593 123.178 120.570 0.025 0.000 2.353 238 I HA 0.264 4.443 4.170 0.014 0.000 0.293 238 I C -0.264 175.899 176.117 0.076 0.000 0.992 238 I CA -0.235 61.092 61.300 0.045 0.000 1.268 238 I CB 1.010 38.998 38.000 -0.020 0.000 1.387 238 I HN 0.567 nan 8.210 nan 0.000 0.478 239 H N 4.545 123.632 119.070 0.028 0.000 2.744 239 H HA 0.474 5.039 4.556 0.015 0.000 0.339 239 H C -0.787 174.504 175.328 -0.062 0.000 1.004 239 H CA -0.553 55.492 56.048 -0.005 0.000 1.257 239 H CB 1.234 31.063 29.762 0.111 0.000 1.552 239 H HN 0.662 nan 8.280 nan 0.000 0.522 240 S N 4.663 120.390 115.700 0.044 0.000 2.501 240 S HA 0.403 4.881 4.470 0.014 0.000 0.301 240 S C -0.738 173.809 174.600 -0.089 0.000 1.096 240 S CA -0.955 57.218 58.200 -0.046 0.000 1.063 240 S CB 2.285 65.396 63.200 -0.149 0.000 1.042 240 S HN 0.640 nan 8.310 nan 0.000 0.494 241 Q N 1.084 120.815 119.800 -0.116 0.000 2.444 241 Q HA 0.493 4.842 4.340 0.014 0.000 0.251 241 Q C -0.034 175.872 176.000 -0.157 0.000 0.939 241 Q CA -0.407 55.295 55.803 -0.169 0.000 0.740 241 Q CB 1.553 30.224 28.738 -0.111 0.000 1.308 241 Q HN 0.965 nan 8.270 nan 0.000 0.461 242 A N 3.154 125.855 122.820 -0.198 0.000 2.208 242 A HA 0.005 4.334 4.320 0.014 0.000 0.209 242 A C 1.156 178.667 177.584 -0.121 0.000 1.161 242 A CA 1.246 53.190 52.037 -0.157 0.000 0.782 242 A CB 0.157 19.044 19.000 -0.188 0.000 0.816 242 A HN 0.613 nan 8.150 nan 0.000 0.477 243 N N -1.559 117.093 118.700 -0.079 0.000 2.272 243 N HA 0.136 4.884 4.740 0.014 0.000 0.228 243 N C 0.199 175.708 175.510 -0.002 0.000 1.206 243 N CA 0.048 53.082 53.050 -0.027 0.000 0.855 243 N CB 0.526 39.031 38.487 0.030 0.000 1.248 243 N HN 0.318 nan 8.380 nan 0.000 0.476 244 R N 0.300 120.788 120.500 -0.019 0.000 2.698 244 R HA 0.274 4.623 4.340 0.014 0.000 0.275 244 R C -1.420 174.838 176.300 -0.069 0.000 1.001 244 R CA -0.632 55.465 56.100 -0.006 0.000 0.896 244 R CB 1.005 31.331 30.300 0.043 0.000 1.218 244 R HN 0.035 nan 8.270 nan 0.000 0.462 245 D N 1.102 121.454 120.400 -0.079 0.000 2.400 245 D HA 0.128 4.776 4.640 0.014 0.000 0.238 245 D C -0.126 176.043 176.300 -0.218 0.000 1.157 245 D CA 0.690 54.547 54.000 -0.238 0.000 0.889 245 D CB 1.495 42.216 40.800 -0.131 0.000 1.199 245 D HN 0.441 nan 8.370 nan 0.000 0.436 246 T N -0.770 113.552 114.554 -0.388 0.000 2.843 246 T HA 0.551 4.909 4.350 0.014 0.000 0.302 246 T C -1.589 172.941 174.700 -0.284 0.000 1.232 246 T CA -1.017 60.940 62.100 -0.238 0.000 1.009 246 T CB 1.103 69.863 68.868 -0.180 0.000 1.254 246 T HN 0.524 nan 8.240 nan 0.000 0.504 247 R N 2.171 122.566 120.500 -0.175 0.000 2.607 247 R HA 0.439 4.788 4.340 0.014 0.000 0.278 247 R C -3.194 172.902 176.300 -0.340 0.000 1.637 247 R CA -1.840 54.170 56.100 -0.150 0.000 1.325 247 R CB 0.900 31.242 30.300 0.069 0.000 1.211 247 R HN 0.314 nan 8.270 nan 0.000 0.565 248 P HA 0.091 nan 4.420 nan 0.000 0.271 248 P C -1.086 175.549 177.300 -1.108 0.000 1.218 248 P CA 0.012 62.560 63.100 -0.919 0.000 0.780 248 P CB 0.560 31.623 31.700 -1.060 0.000 0.901 249 H N 1.263 119.794 119.070 -0.900 0.000 3.038 249 H HA 0.545 5.110 4.556 0.015 0.000 0.362 249 H C -1.937 173.242 175.328 -0.248 0.000 1.167 249 H CA -0.840 54.872 56.048 -0.560 0.000 1.197 249 H CB 0.858 30.516 29.762 -0.173 0.000 1.840 249 H HN 0.169 nan 8.280 nan 0.000 0.540 250 L N 6.339 127.229 121.223 -0.555 0.000 2.283 250 L HA 0.427 4.776 4.340 0.014 0.000 0.281 250 L C -0.902 175.705 176.870 -0.439 0.000 1.033 250 L CA -0.262 54.452 54.840 -0.210 0.000 0.848 250 L CB -0.065 41.983 42.059 -0.018 0.000 1.226 250 L HN 0.642 nan 8.230 nan 0.000 0.429 251 I N 6.031 126.498 120.570 -0.172 0.000 2.662 251 I HA 0.182 4.361 4.170 0.014 0.000 0.285 251 I C 1.470 177.637 176.117 0.084 0.000 1.161 251 I CA 1.088 62.402 61.300 0.024 0.000 1.415 251 I CB 0.048 38.167 38.000 0.199 0.000 1.385 251 I HN 0.911 nan 8.210 nan 0.000 0.552 252 G N 4.066 112.887 108.800 0.035 0.000 2.195 252 G HA2 -0.160 3.809 3.960 0.014 0.000 0.246 252 G HA3 -0.160 3.809 3.960 0.014 0.000 0.246 252 G C 0.285 175.297 174.900 0.187 0.000 0.984 252 G CA -0.162 44.976 45.100 0.063 0.000 0.633 252 G HN 1.048 nan 8.290 nan 0.000 0.525 253 G N -1.550 107.222 108.800 -0.047 0.000 3.135 253 G HA2 0.774 4.742 3.960 0.014 0.000 0.278 253 G HA3 0.774 4.742 3.960 0.014 0.000 0.278 253 G C -1.014 173.378 174.900 -0.847 0.000 1.302 253 G CA -0.220 44.658 45.100 -0.370 0.000 0.880 253 G HN 0.578 nan 8.290 nan 0.000 0.574 254 H N -2.390 116.309 119.070 -0.619 0.000 2.942 254 H HA 0.577 5.141 4.556 0.014 0.000 0.316 254 H C 0.067 175.269 175.328 -0.211 0.000 1.323 254 H CA -0.095 55.826 56.048 -0.211 0.000 1.144 254 H CB 1.802 31.534 29.762 -0.049 0.000 1.866 254 H HN 0.782 nan 8.280 nan 0.000 0.545 255 G N 0.244 109.089 108.800 0.074 0.000 2.475 255 G HA2 0.127 4.096 3.960 0.014 0.000 0.322 255 G HA3 0.127 4.096 3.960 0.014 0.000 0.322 255 G C -0.202 174.594 174.900 -0.174 0.000 1.044 255 G CA -0.359 44.557 45.100 -0.306 0.000 1.047 255 G HN 0.571 nan 8.290 nan 0.000 0.436 256 D N 1.982 122.337 120.400 -0.076 0.000 2.097 256 D HA -0.046 4.603 4.640 0.014 0.000 0.195 256 D C -0.061 175.879 176.300 -0.599 0.000 0.989 256 D CA 1.230 55.067 54.000 -0.272 0.000 0.827 256 D CB 0.239 40.937 40.800 -0.171 0.000 0.966 256 D HN 0.569 nan 8.370 nan 0.000 0.456 257 W N -0.267 120.927 121.300 -0.177 0.000 2.968 257 W HA 0.470 5.138 4.660 0.013 0.000 0.337 257 W C -1.234 175.024 176.519 -0.433 0.000 1.060 257 W CA -0.707 56.440 57.345 -0.331 0.000 1.240 257 W CB 1.654 30.919 29.460 -0.324 0.000 1.370 257 W HN -0.460 nan 8.180 nan 0.000 0.459 258 V N 2.790 122.514 119.914 -0.316 0.000 2.638 258 V HA 0.407 4.535 4.120 0.014 0.000 0.306 258 V C -0.836 175.080 176.094 -0.295 0.000 1.052 258 V CA -0.919 61.184 62.300 -0.328 0.000 0.885 258 V CB 1.971 33.502 31.823 -0.486 0.000 0.999 258 V HN 0.546 nan 8.190 nan 0.000 0.424 259 W N 4.044 125.334 121.300 -0.016 0.000 2.243 259 W HA 0.301 4.970 4.660 0.014 0.000 0.331 259 W C 1.185 177.695 176.519 -0.015 0.000 0.895 259 W CA -0.373 56.985 57.345 0.022 0.000 1.580 259 W CB 1.003 30.505 29.460 0.070 0.000 1.568 259 W HN 0.963 nan 8.180 nan 0.000 0.372 260 E N -0.373 119.918 120.200 0.153 0.000 2.204 260 E HA -0.171 4.187 4.350 0.014 0.000 0.194 260 E C 1.607 178.288 176.600 0.135 0.000 0.989 260 E CA 1.763 58.271 56.400 0.180 0.000 0.824 260 E CB -0.203 29.641 29.700 0.241 0.000 0.756 260 E HN 0.166 nan 8.360 nan 0.000 0.477 261 T N -2.998 111.621 114.554 0.108 0.000 3.129 261 T HA 0.301 4.660 4.350 0.014 0.000 0.251 261 T C 1.537 176.205 174.700 -0.054 0.000 1.117 261 T CA 0.155 62.279 62.100 0.041 0.000 1.034 261 T CB 0.282 69.178 68.868 0.046 0.000 0.968 261 T HN 0.450 nan 8.240 nan 0.000 0.526 262 G N 1.716 110.488 108.800 -0.047 0.000 2.160 262 G HA2 -0.212 3.756 3.960 0.014 0.000 0.251 262 G HA3 -0.212 3.756 3.960 0.014 0.000 0.251 262 G C -0.194 174.340 174.900 -0.610 0.000 1.008 262 G CA -0.139 44.800 45.100 -0.269 0.000 0.724 262 G HN 0.544 nan 8.290 nan 0.000 0.514 263 K N -0.015 120.161 120.400 -0.373 0.000 2.425 263 K HA 0.528 4.856 4.320 0.014 0.000 0.259 263 K C 0.377 176.847 176.600 -0.216 0.000 0.978 263 K CA -1.204 54.831 56.287 -0.421 0.000 0.883 263 K CB 0.751 33.124 32.500 -0.211 0.000 1.110 263 K HN -0.005 nan 8.250 nan 0.000 0.436 264 F N 0.747 120.540 119.950 -0.262 0.000 2.699 264 F HA -0.002 4.534 4.527 0.014 0.000 0.298 264 F C 1.880 177.665 175.800 -0.026 0.000 1.154 264 F CA 0.165 57.951 58.000 -0.356 0.000 1.457 264 F CB -0.591 38.115 39.000 -0.490 0.000 1.106 264 F HN 0.611 nan 8.300 nan 0.000 0.585 265 A N -0.752 122.169 122.820 0.168 0.000 2.167 265 A HA -0.000 4.328 4.320 0.014 0.000 0.214 265 A C 1.084 178.772 177.584 0.175 0.000 1.151 265 A CA 0.254 52.381 52.037 0.151 0.000 0.735 265 A CB -0.533 18.529 19.000 0.103 0.000 0.802 265 A HN 0.161 nan 8.150 nan 0.000 0.467 266 N N 1.022 119.862 118.700 0.233 0.000 2.508 266 N HA 0.359 5.107 4.740 0.014 0.000 0.285 266 N C -3.041 172.634 175.510 0.276 0.000 1.144 266 N CA -1.432 51.747 53.050 0.215 0.000 0.978 266 N CB 0.629 39.231 38.487 0.191 0.000 1.180 266 N HN 0.046 nan 8.380 nan 0.000 0.484 267 P HA 0.193 nan 4.420 nan 0.000 0.271 267 P C -2.402 174.810 177.300 -0.148 0.000 1.216 267 P CA -0.858 62.255 63.100 0.022 0.000 0.776 267 P CB -0.186 31.512 31.700 -0.003 0.000 0.881 268 P HA 0.147 nan 4.420 nan 0.000 0.274 268 P C -0.445 176.731 177.300 -0.206 0.000 1.246 268 P CA -0.107 62.525 63.100 -0.779 0.000 0.795 268 P CB 0.881 31.750 31.700 -1.385 0.000 1.006 269 Q N 0.499 120.202 119.800 -0.162 0.000 2.214 269 Q HA 0.370 4.719 4.340 0.014 0.000 0.251 269 Q C 0.346 176.290 176.000 -0.094 0.000 0.936 269 Q CA -0.635 55.136 55.803 -0.053 0.000 0.894 269 Q CB 1.738 30.441 28.738 -0.059 0.000 1.252 269 Q HN 0.486 nan 8.270 nan 0.000 0.448 270 R N 0.174 120.557 120.500 -0.195 0.000 2.832 270 R HA 0.412 4.760 4.340 0.014 0.000 0.271 270 R C -0.767 175.341 176.300 -0.320 0.000 0.996 270 R CA -0.660 55.143 56.100 -0.495 0.000 0.977 270 R CB 0.997 30.717 30.300 -0.968 0.000 1.168 270 R HN 0.497 nan 8.270 nan 0.000 0.482 271 D N 0.256 120.454 120.400 -0.336 0.000 2.945 271 D HA -0.143 4.505 4.640 0.014 0.000 0.225 271 D C -0.370 175.912 176.300 -0.029 0.000 1.158 271 D CA 0.903 54.779 54.000 -0.205 0.000 0.805 271 D CB -0.930 39.732 40.800 -0.231 0.000 1.098 271 D HN 0.458 nan 8.370 nan 0.000 0.426 272 L N 0.925 122.163 121.223 0.025 0.000 2.416 272 L HA 0.064 4.413 4.340 0.014 0.000 0.272 272 L C 2.221 179.301 176.870 0.351 0.000 1.161 272 L CA 0.157 55.102 54.840 0.176 0.000 0.845 272 L CB 0.601 42.779 42.059 0.197 0.000 1.119 272 L HN 0.126 nan 8.230 nan 0.000 0.464 273 E N 0.857 121.251 120.200 0.323 0.000 2.086 273 E HA 0.004 4.362 4.350 0.014 0.000 0.190 273 E C -0.170 176.668 176.600 0.396 0.000 0.975 273 E CA 0.548 57.147 56.400 0.332 0.000 0.813 273 E CB 0.280 30.110 29.700 0.216 0.000 0.768 273 E HN 0.585 nan 8.360 nan 0.000 0.457 274 T N 0.802 115.534 114.554 0.297 0.000 2.952 274 T HA 0.423 4.782 4.350 0.014 0.000 0.305 274 T C -1.532 173.323 174.700 0.258 0.000 1.064 274 T CA -0.878 61.286 62.100 0.107 0.000 1.008 274 T CB 1.037 69.867 68.868 -0.064 0.000 1.078 274 T HN 0.372 nan 8.240 nan 0.000 0.459 275 W N 1.772 123.125 121.300 0.088 0.000 2.869 275 W HA 0.881 5.549 4.660 0.013 0.000 0.345 275 W C -1.439 175.173 176.519 0.155 0.000 1.191 275 W CA -1.429 55.976 57.345 0.100 0.000 1.104 275 W CB 0.683 30.193 29.460 0.084 0.000 1.471 275 W HN 0.492 nan 8.180 nan 0.000 0.612 276 F N 2.599 122.659 119.950 0.182 0.000 2.507 276 F HA 0.519 5.055 4.527 0.015 0.000 0.328 276 F C -1.021 174.816 175.800 0.062 0.000 1.136 276 F CA -1.776 56.252 58.000 0.046 0.000 0.930 276 F CB 0.892 39.915 39.000 0.038 0.000 1.166 276 F HN 0.113 nan 8.300 nan 0.000 0.436 277 I N 6.114 126.403 120.570 -0.468 0.000 2.312 277 I HA 0.351 4.529 4.170 0.014 0.000 0.290 277 I C 0.207 175.935 176.117 -0.648 0.000 1.008 277 I CA -0.639 60.432 61.300 -0.381 0.000 1.226 277 I CB 1.172 38.999 38.000 -0.289 0.000 1.371 277 I HN 0.537 nan 8.210 nan 0.000 0.468 278 R N 3.323 123.579 120.500 -0.406 0.000 2.537 278 R HA 0.318 4.666 4.340 0.014 0.000 0.280 278 R C 0.806 176.995 176.300 -0.185 0.000 1.058 278 R CA -0.125 55.802 56.100 -0.287 0.000 1.057 278 R CB 0.413 30.688 30.300 -0.042 0.000 0.973 278 R HN 0.835 nan 8.270 nan 0.000 0.438 279 G N 0.685 109.400 108.800 -0.142 0.000 2.305 279 G HA2 0.309 4.277 3.960 0.014 0.000 0.243 279 G HA3 0.309 4.277 3.960 0.014 0.000 0.243 279 G C 0.806 175.693 174.900 -0.021 0.000 1.288 279 G CA 0.251 45.305 45.100 -0.076 0.000 0.901 279 G HN 0.814 nan 8.290 nan 0.000 0.516 280 G N 0.172 108.971 108.800 -0.003 0.000 2.130 280 G HA2 0.121 4.090 3.960 0.014 0.000 0.216 280 G HA3 0.121 4.090 3.960 0.014 0.000 0.216 280 G C 0.356 175.362 174.900 0.177 0.000 0.999 280 G CA 0.751 45.919 45.100 0.112 0.000 0.686 280 G HN 2.191 nan 8.290 nan 0.000 0.515 281 S N -1.647 114.084 115.700 0.053 0.000 2.625 281 S HA 0.974 5.453 4.470 0.014 0.000 0.271 281 S C -0.447 174.136 174.600 -0.028 0.000 1.161 281 S CA 0.232 58.459 58.200 0.045 0.000 0.820 281 S CB 2.062 65.268 63.200 0.009 0.000 1.137 281 S HN 2.011 nan 8.310 nan 0.000 0.470 282 A N 0.017 122.807 122.820 -0.051 0.000 2.386 282 A HA 0.961 5.289 4.320 0.014 0.000 0.311 282 A C 0.163 177.706 177.584 -0.068 0.000 1.068 282 A CA -0.367 51.636 52.037 -0.057 0.000 0.743 282 A CB 1.217 20.172 19.000 -0.075 0.000 1.258 282 A HN 1.652 nan 8.150 nan 0.000 0.429 283 G N -0.603 108.207 108.800 0.017 0.000 2.816 283 G HA2 0.883 4.852 3.960 0.014 0.000 0.288 283 G HA3 0.883 4.852 3.960 0.014 0.000 0.288 283 G C -0.699 174.270 174.900 0.115 0.000 1.334 283 G CA -0.200 44.934 45.100 0.056 0.000 0.978 283 G HN 1.889 nan 8.290 nan 0.000 0.493 284 A N -1.444 121.480 122.820 0.173 0.000 2.547 284 A HA 0.924 5.252 4.320 0.014 0.000 0.297 284 A C -0.553 177.163 177.584 0.219 0.000 1.056 284 A CA 0.083 52.243 52.037 0.206 0.000 0.688 284 A CB 1.497 20.630 19.000 0.222 0.000 1.282 284 A HN 2.180 nan 8.150 nan 0.000 0.400 285 A N 1.361 124.247 122.820 0.110 0.000 2.454 285 A HA 0.836 5.164 4.320 0.014 0.000 0.302 285 A C -1.221 176.402 177.584 0.065 0.000 1.079 285 A CA -0.451 51.549 52.037 -0.062 0.000 0.731 285 A CB 1.103 19.817 19.000 -0.478 0.000 1.299 285 A HN 0.910 nan 8.150 nan 0.000 0.413 286 L N 1.390 122.672 121.223 0.100 0.000 2.334 286 L HA 0.618 4.967 4.340 0.014 0.000 0.276 286 L C -1.199 175.746 176.870 0.124 0.000 1.014 286 L CA -0.684 54.241 54.840 0.142 0.000 0.815 286 L CB 1.832 44.045 42.059 0.258 0.000 1.268 286 L HN 0.786 nan 8.230 nan 0.000 0.428 287 Y N 1.016 121.265 120.300 -0.086 0.000 2.470 287 Y HA 0.421 4.979 4.550 0.013 0.000 0.341 287 Y C -0.740 175.007 175.900 -0.256 0.000 1.021 287 Y CA -0.883 57.088 58.100 -0.215 0.000 1.025 287 Y CB 2.231 40.475 38.460 -0.359 0.000 1.266 287 Y HN 0.431 nan 8.280 nan 0.000 0.448 288 T N 7.259 121.271 114.554 -0.904 0.000 2.756 288 T HA 0.381 4.739 4.350 0.014 0.000 0.290 288 T C -0.720 173.352 174.700 -1.045 0.000 0.985 288 T CA -0.257 61.444 62.100 -0.666 0.000 0.955 288 T CB -0.338 68.340 68.868 -0.318 0.000 0.930 288 T HN 0.344 nan 8.240 nan 0.000 0.451 289 F N 2.651 122.307 119.950 -0.491 0.000 2.538 289 F HA 0.216 4.753 4.527 0.017 0.000 0.371 289 F C 1.662 177.369 175.800 -0.155 0.000 1.087 289 F CA 0.097 57.919 58.000 -0.297 0.000 1.250 289 F CB 0.758 39.697 39.000 -0.102 0.000 1.110 289 F HN 0.492 nan 8.300 nan 0.000 0.570 290 K N 1.062 121.529 120.400 0.112 0.000 2.412 290 K HA 0.165 4.493 4.320 0.014 0.000 0.202 290 K C -0.118 176.533 176.600 0.084 0.000 1.102 290 K CA 0.045 56.370 56.287 0.063 0.000 1.027 290 K CB 0.682 33.188 32.500 0.011 0.000 0.931 290 K HN 0.488 nan 8.250 nan 0.000 0.557 291 Q N 0.738 120.676 119.800 0.230 0.000 2.359 291 Q HA 0.361 4.710 4.340 0.014 0.000 0.274 291 Q C -2.704 173.524 176.000 0.379 0.000 1.074 291 Q CA -2.063 53.838 55.803 0.163 0.000 0.810 291 Q CB 2.433 31.200 28.738 0.047 0.000 1.342 291 Q HN -0.044 nan 8.270 nan 0.000 0.427 292 P HA 0.539 nan 4.420 nan 0.000 0.279 292 P C 0.008 177.517 177.300 0.350 0.000 1.282 292 P CA 0.244 63.533 63.100 0.315 0.000 0.788 292 P CB 0.926 32.777 31.700 0.251 0.000 1.139 293 G N -1.941 107.003 108.800 0.240 0.000 2.384 293 G HA2 0.005 3.974 3.960 0.014 0.000 0.668 293 G HA3 0.005 3.974 3.960 0.014 0.000 0.668 293 G C -1.478 173.503 174.900 0.134 0.000 1.280 293 G CA -0.614 44.569 45.100 0.138 0.000 0.992 293 G HN 0.447 nan 8.290 nan 0.000 0.512 294 V N 0.864 120.790 119.914 0.019 0.000 2.439 294 V HA 0.636 4.764 4.120 0.014 0.000 0.282 294 V C -0.461 175.652 176.094 0.031 0.000 1.039 294 V CA -0.322 61.999 62.300 0.035 0.000 0.913 294 V CB 0.984 32.743 31.823 -0.106 0.000 0.983 294 V HN 0.607 nan 8.190 nan 0.000 0.460 295 Y N 2.125 122.481 120.300 0.094 0.000 2.468 295 Y HA 0.742 5.300 4.550 0.013 0.000 0.342 295 Y C 0.386 176.415 175.900 0.215 0.000 1.021 295 Y CA -0.857 57.347 58.100 0.173 0.000 1.079 295 Y CB 1.900 40.519 38.460 0.265 0.000 1.226 295 Y HN 0.673 nan 8.280 nan 0.000 0.460 296 A N 2.305 125.344 122.820 0.364 0.000 2.317 296 A HA 0.570 4.898 4.320 0.014 0.000 0.327 296 A C -2.036 175.751 177.584 0.339 0.000 1.178 296 A CA -0.590 51.673 52.037 0.377 0.000 0.817 296 A CB 0.303 19.494 19.000 0.318 0.000 1.189 296 A HN 0.698 nan 8.150 nan 0.000 0.489 297 Y N 4.076 124.502 120.300 0.211 0.000 2.356 297 Y HA 0.571 5.130 4.550 0.015 0.000 0.334 297 Y C -0.970 175.083 175.900 0.255 0.000 0.958 297 Y CA -1.038 57.175 58.100 0.187 0.000 1.196 297 Y CB 0.902 39.470 38.460 0.181 0.000 1.137 297 Y HN 0.741 nan 8.280 nan 0.000 0.485 298 L N 2.747 123.814 121.223 -0.260 0.000 2.491 298 L HA 0.577 4.925 4.340 0.014 0.000 0.254 298 L C -1.149 175.596 176.870 -0.208 0.000 1.048 298 L CA -1.375 53.364 54.840 -0.168 0.000 0.855 298 L CB 0.949 42.837 42.059 -0.286 0.000 1.466 298 L HN 0.530 nan 8.230 nan 0.000 0.409 299 N N 0.241 118.853 118.700 -0.146 0.000 2.442 299 N HA 0.065 4.813 4.740 0.014 0.000 0.265 299 N C 0.032 175.458 175.510 -0.141 0.000 1.138 299 N CA 0.182 53.156 53.050 -0.127 0.000 0.956 299 N CB 0.242 38.679 38.487 -0.082 0.000 1.067 299 N HN 0.783 nan 8.380 nan 0.000 0.474 300 H N 3.219 122.190 119.070 -0.165 0.000 2.645 300 H HA 0.064 4.628 4.556 0.014 0.000 0.300 300 H C -0.322 174.948 175.328 -0.097 0.000 1.065 300 H CA -0.008 55.950 56.048 -0.149 0.000 1.173 300 H CB -0.180 29.444 29.762 -0.231 0.000 1.383 300 H HN 0.530 nan 8.280 nan 0.000 0.566 301 N N 1.559 120.275 118.700 0.028 0.000 2.439 301 N HA -0.016 4.733 4.740 0.014 0.000 0.243 301 N C 1.081 176.572 175.510 -0.032 0.000 1.088 301 N CA -0.164 52.899 53.050 0.022 0.000 0.940 301 N CB 0.408 38.900 38.487 0.009 0.000 1.180 301 N HN 0.365 nan 8.380 nan 0.000 0.505 302 L N 3.778 124.993 121.223 -0.014 0.000 2.275 302 L HA -0.098 4.251 4.340 0.014 0.000 0.215 302 L C 1.983 178.897 176.870 0.074 0.000 1.119 302 L CA 0.743 55.593 54.840 0.018 0.000 0.790 302 L CB -0.111 41.988 42.059 0.067 0.000 0.919 302 L HN 0.574 nan 8.230 nan 0.000 0.443 303 I N -0.261 120.326 120.570 0.029 0.000 2.202 303 I HA -0.247 3.932 4.170 0.014 0.000 0.242 303 I C 2.416 178.517 176.117 -0.026 0.000 1.091 303 I CA 1.295 62.606 61.300 0.018 0.000 1.368 303 I CB -0.333 37.670 38.000 0.004 0.000 1.058 303 I HN 0.256 nan 8.210 nan 0.000 0.410 304 E N 1.070 121.237 120.200 -0.055 0.000 2.085 304 E HA -0.241 4.117 4.350 0.014 0.000 0.194 304 E C 2.309 178.801 176.600 -0.180 0.000 0.994 304 E CA 1.447 57.788 56.400 -0.098 0.000 0.801 304 E CB -0.171 29.482 29.700 -0.079 0.000 0.743 304 E HN 0.547 nan 8.360 nan 0.000 0.453 305 A N 0.529 123.203 122.820 -0.243 0.000 1.840 305 A HA -0.099 4.230 4.320 0.014 0.000 0.214 305 A C 1.809 179.089 177.584 -0.507 0.000 1.198 305 A CA 1.086 52.841 52.037 -0.469 0.000 0.608 305 A CB -0.553 18.046 19.000 -0.668 0.000 0.839 305 A HN 0.156 nan 8.150 nan 0.000 0.443 306 F N -0.398 119.471 119.950 -0.136 0.000 2.387 306 F HA 0.104 4.640 4.527 0.014 0.000 0.294 306 F C 2.461 178.206 175.800 -0.092 0.000 1.093 306 F CA 0.981 58.917 58.000 -0.107 0.000 1.420 306 F CB 0.085 39.033 39.000 -0.087 0.000 1.086 306 F HN 0.129 nan 8.300 nan 0.000 0.531 307 E N 0.002 120.240 120.200 0.064 0.000 2.102 307 E HA 0.094 4.452 4.350 0.014 0.000 0.190 307 E C 2.231 178.799 176.600 -0.053 0.000 0.971 307 E CA 0.809 57.214 56.400 0.009 0.000 0.821 307 E CB -0.111 29.588 29.700 -0.001 0.000 0.777 307 E HN 0.337 nan 8.360 nan 0.000 0.460 308 L N -1.247 119.923 121.223 -0.089 0.000 2.513 308 L HA 0.252 4.601 4.340 0.014 0.000 0.222 308 L C 1.352 178.149 176.870 -0.121 0.000 1.096 308 L CA 0.695 55.462 54.840 -0.121 0.000 0.857 308 L CB 0.421 42.409 42.059 -0.118 0.000 1.026 308 L HN 0.268 nan 8.230 nan 0.000 0.469 309 G N -0.123 108.573 108.800 -0.174 0.000 2.318 309 G HA2 -0.157 3.811 3.960 0.014 0.000 0.172 309 G HA3 -0.157 3.811 3.960 0.014 0.000 0.172 309 G C 0.427 175.082 174.900 -0.409 0.000 1.002 309 G CA -0.137 44.831 45.100 -0.219 0.000 0.697 309 G HN 0.271 nan 8.290 nan 0.000 0.483 310 A N 0.421 122.937 122.820 -0.506 0.000 3.056 310 A HA 0.877 5.206 4.320 0.014 0.000 0.274 310 A C 0.619 177.496 177.584 -1.179 0.000 1.661 310 A CA 1.163 52.646 52.037 -0.922 0.000 1.363 310 A CB -0.698 17.984 19.000 -0.530 0.000 1.139 310 A HN 2.042 nan 8.150 nan 0.000 0.598 311 A N 0.484 122.627 122.820 -1.129 0.000 2.547 311 A HA 0.855 5.183 4.320 0.014 0.000 0.297 311 A C -0.080 177.306 177.584 -0.329 0.000 1.056 311 A CA 0.057 51.698 52.037 -0.659 0.000 0.688 311 A CB 1.175 19.804 19.000 -0.618 0.000 1.282 311 A HN 1.560 nan 8.150 nan 0.000 0.400 312 G N -0.251 108.584 108.800 0.060 0.000 2.766 312 G HA2 0.683 4.652 3.960 0.014 0.000 0.288 312 G HA3 0.683 4.652 3.960 0.014 0.000 0.288 312 G C -1.407 173.559 174.900 0.110 0.000 1.408 312 G CA -0.541 44.615 45.100 0.093 0.000 0.852 312 G HN 0.847 nan 8.290 nan 0.000 0.487 313 H N -1.289 117.867 119.070 0.144 0.000 2.622 313 H HA 0.590 5.154 4.556 0.013 0.000 0.363 313 H C -0.652 174.732 175.328 0.093 0.000 1.151 313 H CA -0.696 55.431 56.048 0.132 0.000 1.184 313 H CB 2.713 32.531 29.762 0.093 0.000 1.643 313 H HN 0.213 nan 8.280 nan 0.000 0.531 314 I N 2.273 123.005 120.570 0.269 0.000 2.418 314 I HA 0.226 4.405 4.170 0.014 0.000 0.287 314 I C -0.564 175.619 176.117 0.110 0.000 1.008 314 I CA -0.605 60.766 61.300 0.119 0.000 1.104 314 I CB 1.760 39.816 38.000 0.093 0.000 1.264 314 I HN 0.320 nan 8.210 nan 0.000 0.438 315 K N 6.268 126.685 120.400 0.028 0.000 2.293 315 K HA 0.623 4.952 4.320 0.014 0.000 0.267 315 K C -1.424 175.153 176.600 -0.040 0.000 1.010 315 K CA -0.459 55.845 56.287 0.028 0.000 0.875 315 K CB 1.540 34.056 32.500 0.027 0.000 1.106 315 K HN 0.407 nan 8.250 nan 0.000 0.450 316 V N 4.487 124.392 119.914 -0.015 0.000 2.409 316 V HA 0.268 4.397 4.120 0.014 0.000 0.291 316 V C -0.224 175.880 176.094 0.017 0.000 1.020 316 V CA -0.906 61.334 62.300 -0.100 0.000 0.848 316 V CB 1.544 33.231 31.823 -0.227 0.000 0.990 316 V HN 0.755 nan 8.190 nan 0.000 0.430 317 E N 2.515 122.718 120.200 0.005 0.000 2.283 317 E HA 0.786 5.144 4.350 0.014 0.000 0.271 317 E C 0.363 177.001 176.600 0.063 0.000 1.031 317 E CA 0.153 56.580 56.400 0.044 0.000 0.868 317 E CB 2.261 31.981 29.700 0.033 0.000 1.094 317 E HN 0.988 nan 8.360 nan 0.000 0.401 318 G N 1.350 110.201 108.800 0.084 0.000 2.356 318 G HA2 0.009 3.978 3.960 0.014 0.000 0.288 318 G HA3 0.009 3.978 3.960 0.014 0.000 0.288 318 G C -1.328 173.641 174.900 0.116 0.000 1.302 318 G CA -0.907 44.246 45.100 0.089 0.000 0.887 318 G HN 0.301 nan 8.290 nan 0.000 0.521 319 K N 0.304 120.769 120.400 0.109 0.000 2.156 319 K HA 0.311 4.639 4.320 0.014 0.000 0.271 319 K C -0.322 176.380 176.600 0.169 0.000 0.995 319 K CA -0.813 55.555 56.287 0.135 0.000 0.890 319 K CB 1.138 33.693 32.500 0.092 0.000 1.073 319 K HN 0.569 nan 8.250 nan 0.000 0.454 320 W N 4.747 126.077 121.300 0.052 0.000 2.210 320 W HA 0.030 4.698 4.660 0.013 0.000 0.330 320 W C -0.453 176.098 176.519 0.053 0.000 1.334 320 W CA 0.110 57.489 57.345 0.056 0.000 1.227 320 W CB 0.632 30.118 29.460 0.042 0.000 1.178 320 W HN 0.536 nan 8.180 nan 0.000 0.560 321 N N 4.531 122.810 118.700 -0.701 0.000 2.558 321 N HA 0.038 4.786 4.740 0.014 0.000 0.242 321 N C 0.259 175.475 175.510 -0.490 0.000 0.979 321 N CA -0.139 52.655 53.050 -0.427 0.000 0.931 321 N CB 0.527 38.827 38.487 -0.312 0.000 1.122 321 N HN 0.314 nan 8.380 nan 0.000 0.508 322 D N 1.424 121.773 120.400 -0.085 0.000 2.350 322 D HA -0.081 4.568 4.640 0.014 0.000 0.216 322 D C 0.340 176.663 176.300 0.039 0.000 0.968 322 D CA 0.678 54.751 54.000 0.122 0.000 0.894 322 D CB 0.442 41.370 40.800 0.214 0.000 0.909 322 D HN 0.575 nan 8.370 nan 0.000 0.520 323 D N -0.111 120.274 120.400 -0.025 0.000 2.224 323 D HA -0.024 4.625 4.640 0.014 0.000 0.205 323 D C 2.168 178.450 176.300 -0.031 0.000 0.965 323 D CA 0.284 54.275 54.000 -0.015 0.000 0.852 323 D CB 0.272 41.059 40.800 -0.020 0.000 0.947 323 D HN 0.292 nan 8.370 nan 0.000 0.494 324 L N -0.984 120.187 121.223 -0.088 0.000 2.249 324 L HA 0.197 4.545 4.340 0.014 0.000 0.207 324 L C 0.987 177.844 176.870 -0.020 0.000 1.090 324 L CA 0.327 55.123 54.840 -0.072 0.000 0.802 324 L CB 0.309 42.289 42.059 -0.131 0.000 0.947 324 L HN -0.045 nan 8.230 nan 0.000 0.453 325 M N -0.206 119.391 119.600 -0.005 0.000 2.325 325 M HA 0.324 4.813 4.480 0.014 0.000 0.285 325 M C -1.796 174.702 176.300 0.329 0.000 1.119 325 M CA -0.514 54.884 55.300 0.164 0.000 0.959 325 M CB 2.271 35.022 32.600 0.251 0.000 1.737 325 M HN -0.219 nan 8.290 nan 0.000 0.486 326 K N 3.016 123.572 120.400 0.259 0.000 2.513 326 K HA 0.312 4.641 4.320 0.014 0.000 0.251 326 K C -1.532 175.156 176.600 0.147 0.000 0.939 326 K CA -0.532 55.900 56.287 0.243 0.000 0.793 326 K CB 2.425 35.027 32.500 0.169 0.000 1.241 326 K HN 0.819 nan 8.250 nan 0.000 0.431 327 Q N 6.004 125.863 119.800 0.098 0.000 2.324 327 Q HA 0.087 4.436 4.340 0.014 0.000 0.257 327 Q C 0.680 176.702 176.000 0.037 0.000 1.080 327 Q CA -0.333 55.495 55.803 0.042 0.000 0.907 327 Q CB 0.529 29.260 28.738 -0.012 0.000 1.274 327 Q HN 0.646 nan 8.270 nan 0.000 0.434 328 I N 2.562 123.155 120.570 0.039 0.000 2.233 328 I HA -0.103 4.076 4.170 0.014 0.000 0.243 328 I C 0.517 176.645 176.117 0.018 0.000 1.093 328 I CA 1.494 62.813 61.300 0.031 0.000 1.380 328 I CB -0.410 37.609 38.000 0.031 0.000 1.067 328 I HN 0.562 nan 8.210 nan 0.000 0.413 329 K N 0.904 121.312 120.400 0.013 0.000 2.578 329 K HA 0.547 4.876 4.320 0.014 0.000 0.250 329 K C -0.734 175.865 176.600 -0.002 0.000 0.955 329 K CA -0.369 55.921 56.287 0.005 0.000 0.825 329 K CB 2.875 35.378 32.500 0.005 0.000 1.151 329 K HN -0.011 nan 8.250 nan 0.000 0.432 330 A N 3.811 126.625 122.820 -0.009 0.000 2.406 330 A HA 0.391 4.719 4.320 0.014 0.000 0.243 330 A C -2.095 175.481 177.584 -0.014 0.000 1.082 330 A CA -0.883 51.144 52.037 -0.017 0.000 0.786 330 A CB -0.594 18.391 19.000 -0.025 0.000 1.029 330 A HN 0.387 nan 8.150 nan 0.000 0.495 331 P HA 0.346 nan 4.420 nan 0.000 0.262 331 P C -0.386 176.906 177.300 -0.013 0.000 1.182 331 P CA 0.960 64.051 63.100 -0.014 0.000 0.761 331 P CB 0.531 32.221 31.700 -0.018 0.000 0.795 332 A N 4.068 126.882 122.820 -0.010 0.000 2.610 332 A HA 0.665 4.994 4.320 0.014 0.000 0.291 332 A C -2.743 174.837 177.584 -0.007 0.000 1.086 332 A CA -1.254 50.777 52.037 -0.009 0.000 0.677 332 A CB -0.297 18.699 19.000 -0.007 0.000 1.278 332 A HN 0.350 nan 8.150 nan 0.000 0.414 333 P HA 0.288 nan 4.420 nan 0.000 0.264 333 P C -0.477 176.820 177.300 -0.005 0.000 1.183 333 P CA 0.201 63.298 63.100 -0.006 0.000 0.763 333 P CB 0.105 31.802 31.700 -0.006 0.000 0.807 334 I N 5.328 125.895 120.570 -0.004 0.000 2.710 334 I HA 0.041 4.219 4.170 0.014 0.000 0.286 334 I C -1.414 174.701 176.117 -0.003 0.000 1.181 334 I CA -1.352 59.946 61.300 -0.003 0.000 1.430 334 I CB 0.051 38.050 38.000 -0.003 0.000 1.367 334 I HN 0.310 nan 8.210 nan 0.000 0.577 335 P HA 0.269 nan 4.420 nan 0.000 0.282 335 P C -0.911 176.388 177.300 -0.001 0.000 1.262 335 P CA -0.276 62.823 63.100 -0.001 0.000 0.773 335 P CB 0.792 32.492 31.700 -0.001 0.000 0.879 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.349 4.340 0.014 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535