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 1gs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDADKLPHTK VTLVAPPQVH PHEQATKSGP KVVEFTMTIE EKKMVIDDKG DATA SEQUENCE TTLQAMTFNG SMPGPTLVVH EGDYVQLTLV NPATNAMPHN VNFHGATGAL 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 0.000 176.029 176.000 0.049 0.000 1.003 1 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 1 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 2 D N 0.930 121.321 120.400 -0.016 0.000 2.349 2 D HA 0.173 4.823 4.640 0.016 0.000 0.266 2 D C 1.050 177.246 176.300 -0.174 0.000 1.293 2 D CA 0.733 54.688 54.000 -0.075 0.000 0.926 2 D CB 1.202 41.972 40.800 -0.049 0.000 1.090 2 D HN 0.310 nan 8.370 nan 0.000 0.502 3 A N 4.501 127.085 122.820 -0.393 0.000 1.986 3 A HA -0.224 4.106 4.320 0.016 0.000 0.220 3 A C 1.754 179.149 177.584 -0.314 0.000 1.171 3 A CA 1.425 53.073 52.037 -0.649 0.000 0.640 3 A CB -0.223 18.026 19.000 -1.252 0.000 0.811 3 A HN 0.637 nan 8.150 nan 0.000 0.451 4 D N -0.492 119.796 120.400 -0.187 0.000 2.309 4 D HA -0.079 4.571 4.640 0.016 0.000 0.212 4 D C 1.368 177.648 176.300 -0.034 0.000 0.968 4 D CA 1.156 55.113 54.000 -0.072 0.000 0.882 4 D CB -0.091 40.673 40.800 -0.059 0.000 0.918 4 D HN 0.552 nan 8.370 nan 0.000 0.503 5 K N -0.366 120.002 120.400 -0.054 0.000 2.373 5 K HA 0.229 4.559 4.320 0.016 0.000 0.202 5 K C 0.515 177.105 176.600 -0.018 0.000 1.025 5 K CA -0.144 56.126 56.287 -0.030 0.000 1.115 5 K CB 1.045 33.526 32.500 -0.032 0.000 0.858 5 K HN 0.018 nan 8.250 nan 0.000 0.525 6 L N 2.045 123.253 121.223 -0.025 0.000 2.416 6 L HA 0.329 4.679 4.340 0.016 0.000 0.262 6 L C -2.141 174.775 176.870 0.076 0.000 1.093 6 L CA -2.352 52.486 54.840 -0.005 0.000 0.801 6 L CB 0.317 42.343 42.059 -0.055 0.000 1.191 6 L HN -0.129 nan 8.230 nan 0.000 0.459 7 P HA 0.137 nan 4.420 nan 0.000 0.271 7 P C -1.172 176.212 177.300 0.139 0.000 1.216 7 P CA 0.033 63.187 63.100 0.091 0.000 0.776 7 P CB 0.374 32.093 31.700 0.031 0.000 0.881 8 H N 0.358 119.390 119.070 -0.063 0.000 2.472 8 H HA 0.480 5.046 4.556 0.016 0.000 0.338 8 H C -0.259 175.020 175.328 -0.082 0.000 1.133 8 H CA -0.530 55.472 56.048 -0.077 0.000 1.216 8 H CB 1.630 31.343 29.762 -0.081 0.000 1.497 8 H HN 0.305 nan 8.280 nan 0.000 0.500 9 T N 3.133 117.681 114.554 -0.011 0.000 2.912 9 T HA 0.252 4.611 4.350 0.016 0.000 0.299 9 T C -0.476 174.134 174.700 -0.150 0.000 1.052 9 T CA -0.991 61.071 62.100 -0.064 0.000 0.996 9 T CB 1.855 70.681 68.868 -0.071 0.000 1.070 9 T HN 0.435 nan 8.240 nan 0.000 0.465 10 K N 1.709 122.022 120.400 -0.145 0.000 2.185 10 K HA 0.724 5.054 4.320 0.016 0.000 0.269 10 K C -0.943 175.501 176.600 -0.260 0.000 0.987 10 K CA -0.795 55.366 56.287 -0.209 0.000 0.865 10 K CB 1.839 34.266 32.500 -0.123 0.000 1.090 10 K HN 0.228 nan 8.250 nan 0.000 0.450 11 V N 2.301 121.962 119.914 -0.422 0.000 2.555 11 V HA 0.239 4.369 4.120 0.016 0.000 0.302 11 V C -0.286 175.664 176.094 -0.240 0.000 1.038 11 V CA -0.757 61.300 62.300 -0.405 0.000 0.887 11 V CB 2.055 33.434 31.823 -0.740 0.000 0.991 11 V HN 0.776 nan 8.190 nan 0.000 0.434 12 T N 6.441 120.917 114.554 -0.131 0.000 2.728 12 T HA 0.524 4.884 4.350 0.016 0.000 0.296 12 T C -0.031 174.681 174.700 0.020 0.000 0.940 12 T CA -0.149 61.934 62.100 -0.029 0.000 1.013 12 T CB 0.357 69.227 68.868 0.003 0.000 0.912 12 T HN 0.321 nan 8.240 nan 0.000 0.484 13 L N 3.662 124.937 121.223 0.086 0.000 2.436 13 L HA 0.614 4.963 4.340 0.016 0.000 0.265 13 L C 0.427 177.389 176.870 0.153 0.000 1.168 13 L CA -0.635 54.302 54.840 0.161 0.000 0.815 13 L CB 0.768 42.931 42.059 0.173 0.000 1.109 13 L HN 0.428 nan 8.230 nan 0.000 0.462 14 V N -0.391 119.635 119.914 0.187 0.000 2.914 14 V HA 0.852 4.981 4.120 0.016 0.000 0.314 14 V C -0.018 176.156 176.094 0.134 0.000 1.084 14 V CA -0.964 61.425 62.300 0.148 0.000 0.963 14 V CB 1.613 33.529 31.823 0.153 0.000 1.025 14 V HN 0.829 nan 8.190 nan 0.000 0.432 15 A N 3.730 126.615 122.820 0.108 0.000 2.407 15 A HA 0.717 5.047 4.320 0.016 0.000 0.248 15 A C -2.264 175.380 177.584 0.100 0.000 1.082 15 A CA -1.170 50.925 52.037 0.096 0.000 0.785 15 A CB -0.591 18.454 19.000 0.074 0.000 1.020 15 A HN 0.858 nan 8.150 nan 0.000 0.489 16 P HA 0.102 nan 4.420 nan 0.000 0.268 16 P C -1.823 175.528 177.300 0.085 0.000 1.208 16 P CA -0.733 62.421 63.100 0.090 0.000 0.777 16 P CB 0.225 31.969 31.700 0.073 0.000 0.875 17 P HA -0.002 nan 4.420 nan 0.000 0.249 17 P C -0.042 177.396 177.300 0.229 0.000 1.229 17 P CA 0.647 63.826 63.100 0.132 0.000 0.788 17 P CB 0.413 32.159 31.700 0.078 0.000 1.072 18 Q N 0.206 120.125 119.800 0.198 0.000 2.471 18 Q HA 0.286 4.636 4.340 0.016 0.000 0.223 18 Q C 0.018 176.092 176.000 0.123 0.000 1.045 18 Q CA -0.133 55.771 55.803 0.169 0.000 0.956 18 Q CB 0.753 29.575 28.738 0.140 0.000 1.249 18 Q HN -0.078 nan 8.270 nan 0.000 0.549 19 V N 1.081 121.051 119.914 0.093 0.000 2.638 19 V HA 0.147 4.277 4.120 0.016 0.000 0.306 19 V C 0.067 176.227 176.094 0.110 0.000 1.052 19 V CA -0.967 61.378 62.300 0.074 0.000 0.885 19 V CB 1.566 33.408 31.823 0.032 0.000 0.999 19 V HN 0.873 nan 8.190 nan 0.000 0.424 20 H N 4.497 123.675 119.070 0.181 0.000 3.016 20 H HA 0.120 4.685 4.556 0.015 0.000 0.345 20 H C -2.468 173.024 175.328 0.273 0.000 1.066 20 H CA -1.316 54.849 56.048 0.196 0.000 1.390 20 H CB 0.336 30.215 29.762 0.195 0.000 1.344 20 H HN 0.354 nan 8.280 nan 0.000 0.605 21 P HA 0.027 nan 4.420 nan 0.000 0.266 21 P C -0.238 177.247 177.300 0.308 0.000 1.195 21 P CA 0.784 63.995 63.100 0.184 0.000 0.768 21 P CB 0.462 32.237 31.700 0.126 0.000 0.838 22 H N -0.773 118.362 119.070 0.109 0.000 3.003 22 H HA 0.391 4.957 4.556 0.016 0.000 0.327 22 H C -1.171 174.217 175.328 0.099 0.000 1.353 22 H CA -0.868 55.263 56.048 0.138 0.000 1.142 22 H CB 0.889 30.709 29.762 0.097 0.000 1.864 22 H HN 0.320 nan 8.280 nan 0.000 0.529 23 E N 0.859 121.200 120.200 0.235 0.000 2.313 23 E HA 0.129 4.489 4.350 0.016 0.000 0.272 23 E C 0.293 177.068 176.600 0.292 0.000 1.038 23 E CA -0.415 56.069 56.400 0.140 0.000 0.863 23 E CB 2.360 32.123 29.700 0.105 0.000 1.060 23 E HN 0.509 nan 8.360 nan 0.000 0.402 24 Q N 1.020 120.875 119.800 0.091 0.000 1.808 24 Q HA 0.128 4.478 4.340 0.016 0.000 0.286 24 Q C 0.284 176.367 176.000 0.139 0.000 0.955 24 Q CA 0.236 56.103 55.803 0.108 0.000 0.877 24 Q CB -0.125 28.532 28.738 -0.135 0.000 0.917 24 Q HN 0.609 nan 8.270 nan 0.000 0.436 25 A N 0.669 123.499 122.820 0.017 0.000 2.462 25 A HA 0.322 4.652 4.320 0.016 0.000 0.243 25 A C -0.099 177.447 177.584 -0.062 0.000 1.076 25 A CA 0.374 52.405 52.037 -0.011 0.000 0.773 25 A CB 0.554 19.534 19.000 -0.035 0.000 1.010 25 A HN 0.284 nan 8.150 nan 0.000 0.493 26 T N 0.325 114.799 114.554 -0.133 0.000 2.909 26 T HA 0.471 4.831 4.350 0.016 0.000 0.299 26 T C 0.427 175.049 174.700 -0.131 0.000 1.073 26 T CA -0.609 61.382 62.100 -0.182 0.000 0.999 26 T CB 1.244 69.881 68.868 -0.386 0.000 1.098 26 T HN 0.588 nan 8.240 nan 0.000 0.477 27 K N 1.278 121.619 120.400 -0.099 0.000 2.393 27 K HA 0.291 4.621 4.320 0.016 0.000 0.193 27 K C 0.610 177.168 176.600 -0.071 0.000 1.026 27 K CA -0.054 56.190 56.287 -0.072 0.000 1.064 27 K CB 0.391 32.859 32.500 -0.053 0.000 0.833 27 K HN 0.421 nan 8.250 nan 0.000 0.521 28 S N 0.558 116.203 115.700 -0.092 0.000 2.579 28 S HA 0.243 4.723 4.470 0.016 0.000 0.275 28 S C 0.657 175.220 174.600 -0.062 0.000 1.345 28 S CA -0.626 57.530 58.200 -0.072 0.000 1.031 28 S CB 1.180 64.334 63.200 -0.076 0.000 0.892 28 S HN 0.377 nan 8.310 nan 0.000 0.529 29 G N 1.160 109.939 108.800 -0.035 0.000 2.557 29 G HA2 0.507 4.476 3.960 0.016 0.000 0.292 29 G HA3 0.507 4.476 3.960 0.016 0.000 0.292 29 G C -2.845 172.051 174.900 -0.006 0.000 1.237 29 G CA -1.560 43.529 45.100 -0.017 0.000 0.978 29 G HN 0.418 nan 8.290 nan 0.000 0.498 30 P HA 0.179 nan 4.420 nan 0.000 0.266 30 P C -0.503 176.822 177.300 0.043 0.000 1.193 30 P CA 0.395 63.523 63.100 0.047 0.000 0.770 30 P CB 0.521 32.271 31.700 0.084 0.000 0.836 31 K N 0.415 120.845 120.400 0.049 0.000 2.482 31 K HA 0.517 4.847 4.320 0.016 0.000 0.257 31 K C -1.285 175.306 176.600 -0.015 0.000 0.969 31 K CA -1.107 55.184 56.287 0.007 0.000 0.842 31 K CB 1.987 34.482 32.500 -0.007 0.000 1.359 31 K HN -0.005 nan 8.250 nan 0.000 0.441 32 V N 2.506 122.328 119.914 -0.154 0.000 2.368 32 V HA 0.161 4.291 4.120 0.016 0.000 0.266 32 V C -0.402 175.538 176.094 -0.256 0.000 1.045 32 V CA -0.727 61.405 62.300 -0.280 0.000 0.899 32 V CB 0.982 32.364 31.823 -0.734 0.000 1.006 32 V HN 0.409 nan 8.190 nan 0.000 0.470 33 V N 5.373 125.174 119.914 -0.188 0.000 2.364 33 V HA 0.343 4.473 4.120 0.016 0.000 0.272 33 V C 0.249 176.122 176.094 -0.369 0.000 1.036 33 V CA -0.626 61.515 62.300 -0.264 0.000 0.880 33 V CB 1.088 32.808 31.823 -0.173 0.000 0.991 33 V HN 0.872 nan 8.190 nan 0.000 0.460 34 E N 4.543 124.479 120.200 -0.439 0.000 2.197 34 E HA 0.632 4.992 4.350 0.016 0.000 0.281 34 E C -1.365 174.939 176.600 -0.494 0.000 0.995 34 E CA -0.252 55.960 56.400 -0.315 0.000 0.808 34 E CB 1.620 31.227 29.700 -0.156 0.000 1.093 34 E HN 0.539 nan 8.360 nan 0.000 0.394 35 F N 0.256 120.156 119.950 -0.084 0.000 2.603 35 F HA 0.472 5.008 4.527 0.015 0.000 0.317 35 F C 0.176 175.953 175.800 -0.039 0.000 1.066 35 F CA -0.733 57.224 58.000 -0.070 0.000 0.941 35 F CB 2.380 41.333 39.000 -0.077 0.000 1.291 35 F HN 0.148 nan 8.300 nan 0.000 0.472 36 T N 2.694 117.357 114.554 0.181 0.000 2.886 36 T HA 0.700 5.060 4.350 0.016 0.000 0.292 36 T C -0.763 174.000 174.700 0.104 0.000 1.012 36 T CA -0.684 61.483 62.100 0.112 0.000 0.982 36 T CB 1.476 70.387 68.868 0.071 0.000 1.018 36 T HN 0.406 nan 8.240 nan 0.000 0.451 37 M N 1.944 121.599 119.600 0.092 0.000 2.446 37 M HA 0.435 4.925 4.480 0.016 0.000 0.294 37 M C -0.925 175.445 176.300 0.116 0.000 1.158 37 M CA -0.724 54.638 55.300 0.103 0.000 0.899 37 M CB 2.816 35.471 32.600 0.092 0.000 1.687 37 M HN 0.460 nan 8.290 nan 0.000 0.455 38 T N 3.200 117.817 114.554 0.104 0.000 2.786 38 T HA 0.582 4.942 4.350 0.016 0.000 0.283 38 T C -0.140 174.586 174.700 0.045 0.000 0.992 38 T CA -0.505 61.638 62.100 0.072 0.000 0.954 38 T CB 0.809 69.706 68.868 0.048 0.000 0.934 38 T HN 0.424 nan 8.240 nan 0.000 0.440 39 I N 2.954 123.518 120.570 -0.011 0.000 2.588 39 I HA 0.211 4.391 4.170 0.016 0.000 0.283 39 I C 0.781 176.813 176.117 -0.143 0.000 1.119 39 I CA 0.134 61.335 61.300 -0.166 0.000 1.419 39 I CB 0.532 38.327 38.000 -0.342 0.000 1.394 39 I HN 0.579 nan 8.210 nan 0.000 0.562 40 E N 6.445 126.539 120.200 -0.176 0.000 2.283 40 E HA 0.276 4.636 4.350 0.016 0.000 0.258 40 E C -1.153 175.354 176.600 -0.156 0.000 0.893 40 E CA -0.631 55.697 56.400 -0.120 0.000 0.798 40 E CB 1.010 30.667 29.700 -0.071 0.000 1.242 40 E HN 0.530 nan 8.360 nan 0.000 0.414 41 E N 4.288 124.412 120.200 -0.126 0.000 2.289 41 E HA 0.207 4.567 4.350 0.016 0.000 0.278 41 E C -0.522 176.029 176.600 -0.080 0.000 1.032 41 E CA -0.011 56.317 56.400 -0.119 0.000 0.854 41 E CB 0.995 30.652 29.700 -0.071 0.000 1.046 41 E HN 0.370 nan 8.360 nan 0.000 0.409 42 K N 1.710 122.058 120.400 -0.087 0.000 2.562 42 K HA 0.349 4.679 4.320 0.016 0.000 0.267 42 K C -1.280 175.288 176.600 -0.054 0.000 0.938 42 K CA -1.079 55.173 56.287 -0.058 0.000 0.840 42 K CB 1.468 33.932 32.500 -0.059 0.000 1.390 42 K HN 0.189 nan 8.250 nan 0.000 0.428 43 K N 2.623 123.006 120.400 -0.028 0.000 2.322 43 K HA 0.271 4.601 4.320 0.016 0.000 0.283 43 K C -0.801 175.775 176.600 -0.040 0.000 1.042 43 K CA 0.060 56.335 56.287 -0.019 0.000 0.958 43 K CB 0.637 33.140 32.500 0.006 0.000 0.984 43 K HN 0.600 nan 8.250 nan 0.000 0.473 44 M N 3.347 122.913 119.600 -0.058 0.000 2.530 44 M HA 0.288 4.778 4.480 0.016 0.000 0.307 44 M C -1.047 175.205 176.300 -0.081 0.000 1.161 44 M CA -1.241 54.015 55.300 -0.074 0.000 0.903 44 M CB 2.287 34.824 32.600 -0.104 0.000 1.711 44 M HN 0.180 nan 8.290 nan 0.000 0.451 45 V N 3.526 123.396 119.914 -0.073 0.000 2.432 45 V HA 0.122 4.252 4.120 0.016 0.000 0.271 45 V C 0.558 176.587 176.094 -0.109 0.000 1.046 45 V CA -0.118 62.134 62.300 -0.080 0.000 0.945 45 V CB 0.711 32.502 31.823 -0.053 0.000 0.992 45 V HN 0.835 nan 8.190 nan 0.000 0.471 46 I N 1.000 121.474 120.570 -0.160 0.000 4.082 46 I HA 0.459 4.639 4.170 0.016 0.000 0.337 46 I C 0.230 176.243 176.117 -0.174 0.000 1.352 46 I CA -0.037 61.144 61.300 -0.198 0.000 1.097 46 I CB 0.086 37.906 38.000 -0.300 0.000 1.048 46 I HN 0.654 nan 8.210 nan 0.000 0.393 47 D N -0.617 119.712 120.400 -0.119 0.000 2.812 47 D HA 0.194 4.844 4.640 0.016 0.000 0.318 47 D C -0.199 176.091 176.300 -0.018 0.000 1.234 47 D CA -0.149 53.825 54.000 -0.042 0.000 0.989 47 D CB 0.103 40.923 40.800 0.034 0.000 1.442 47 D HN 0.007 nan 8.370 nan 0.000 0.537 48 D N -1.335 119.070 120.400 0.008 0.000 2.368 48 D HA 0.106 4.756 4.640 0.016 0.000 0.218 48 D C 0.374 176.686 176.300 0.019 0.000 1.112 48 D CA -0.081 53.925 54.000 0.008 0.000 0.834 48 D CB 0.227 41.032 40.800 0.009 0.000 0.953 48 D HN 0.158 nan 8.370 nan 0.000 0.505 49 K N -0.311 120.108 120.400 0.032 0.000 2.414 49 K HA 0.385 4.715 4.320 0.016 0.000 0.204 49 K C 1.127 177.751 176.600 0.041 0.000 1.026 49 K CA 0.401 56.716 56.287 0.047 0.000 1.108 49 K CB 0.669 33.217 32.500 0.081 0.000 0.855 49 K HN 0.150 nan 8.250 nan 0.000 0.517 50 G N 0.368 109.178 108.800 0.016 0.000 2.159 50 G HA2 -0.273 3.697 3.960 0.016 0.000 0.256 50 G HA3 -0.273 3.697 3.960 0.016 0.000 0.256 50 G C 0.183 175.080 174.900 -0.004 0.000 0.977 50 G CA 0.416 45.519 45.100 0.005 0.000 0.652 50 G HN 0.277 nan 8.290 nan 0.000 0.531 51 T N 2.002 116.546 114.554 -0.016 0.000 2.928 51 T HA 0.474 4.833 4.350 0.016 0.000 0.305 51 T C 0.914 175.545 174.700 -0.115 0.000 1.035 51 T CA 0.973 63.033 62.100 -0.066 0.000 1.145 51 T CB 1.123 69.869 68.868 -0.203 0.000 0.963 51 T HN 0.950 nan 8.240 nan 0.000 0.545 52 T N 0.901 115.407 114.554 -0.080 0.000 2.940 52 T HA 0.712 5.072 4.350 0.016 0.000 0.288 52 T C -0.771 173.891 174.700 -0.063 0.000 1.033 52 T CA -1.093 60.966 62.100 -0.069 0.000 1.033 52 T CB 1.424 70.281 68.868 -0.017 0.000 1.079 52 T HN 0.361 nan 8.240 nan 0.000 0.496 53 L N 1.245 122.434 121.223 -0.058 0.000 2.381 53 L HA 0.456 4.806 4.340 0.016 0.000 0.274 53 L C -0.478 176.398 176.870 0.009 0.000 0.988 53 L CA -0.512 54.312 54.840 -0.028 0.000 0.824 53 L CB 2.080 44.081 42.059 -0.096 0.000 1.263 53 L HN 0.616 nan 8.230 nan 0.000 0.410 54 Q N 4.328 124.173 119.800 0.075 0.000 2.452 54 Q HA 0.456 4.806 4.340 0.016 0.000 0.230 54 Q C -0.345 175.637 176.000 -0.031 0.000 1.180 54 Q CA 0.025 55.862 55.803 0.057 0.000 0.914 54 Q CB 0.895 29.712 28.738 0.131 0.000 1.408 54 Q HN 0.759 nan 8.270 nan 0.000 0.520 55 A N 3.347 126.114 122.820 -0.087 0.000 2.269 55 A HA 0.835 5.165 4.320 0.016 0.000 0.319 55 A C -0.173 177.281 177.584 -0.217 0.000 1.110 55 A CA -0.504 51.436 52.037 -0.163 0.000 0.847 55 A CB 0.938 19.839 19.000 -0.166 0.000 1.161 55 A HN 0.677 nan 8.150 nan 0.000 0.497 56 M N 1.544 120.974 119.600 -0.283 0.000 2.267 56 M HA 0.439 4.929 4.480 0.016 0.000 0.289 56 M C -0.556 175.539 176.300 -0.341 0.000 1.043 56 M CA -0.349 54.749 55.300 -0.337 0.000 0.928 56 M CB 2.420 34.754 32.600 -0.443 0.000 1.613 56 M HN 0.874 nan 8.290 nan 0.000 0.450 57 T N -0.977 113.369 114.554 -0.346 0.000 2.896 57 T HA 0.739 5.099 4.350 0.016 0.000 0.297 57 T C -1.001 173.500 174.700 -0.332 0.000 1.108 57 T CA -0.686 61.245 62.100 -0.282 0.000 1.004 57 T CB 1.397 70.172 68.868 -0.155 0.000 1.159 57 T HN 0.302 nan 8.240 nan 0.000 0.499 58 F N 2.140 122.061 119.950 -0.047 0.000 2.404 58 F HA 0.473 5.009 4.527 0.015 0.000 0.358 58 F C 1.170 176.973 175.800 0.005 0.000 1.120 58 F CA -0.402 57.596 58.000 -0.004 0.000 1.144 58 F CB 0.526 39.587 39.000 0.102 0.000 1.133 58 F HN 0.746 nan 8.300 nan 0.000 0.495 59 N N 2.154 120.945 118.700 0.152 0.000 2.782 59 N HA -0.194 4.556 4.740 0.016 0.000 0.251 59 N C 0.995 176.537 175.510 0.054 0.000 1.101 59 N CA 1.305 54.416 53.050 0.102 0.000 0.764 59 N CB -1.194 37.368 38.487 0.126 0.000 1.122 59 N HN 1.081 nan 8.380 nan 0.000 0.561 60 G N -2.409 106.399 108.800 0.014 0.000 2.179 60 G HA2 -0.259 3.711 3.960 0.016 0.000 0.260 60 G HA3 -0.259 3.711 3.960 0.016 0.000 0.260 60 G C 0.034 174.921 174.900 -0.022 0.000 0.977 60 G CA 1.112 46.204 45.100 -0.015 0.000 0.641 60 G HN 1.480 nan 8.290 nan 0.000 0.533 61 S N -1.012 114.685 115.700 -0.005 0.000 2.632 61 S HA 0.865 5.344 4.470 0.016 0.000 0.289 61 S C -0.539 174.021 174.600 -0.066 0.000 1.115 61 S CA -0.896 57.289 58.200 -0.024 0.000 0.889 61 S CB 2.217 65.430 63.200 0.023 0.000 1.116 61 S HN 0.393 nan 8.310 nan 0.000 0.486 62 M N 2.502 122.018 119.600 -0.139 0.000 2.190 62 M HA 0.463 4.953 4.480 0.016 0.000 0.312 62 M C -2.574 173.682 176.300 -0.074 0.000 0.990 62 M CA -1.952 53.172 55.300 -0.293 0.000 0.927 62 M CB 2.385 34.554 32.600 -0.718 0.000 1.571 62 M HN 0.538 nan 8.290 nan 0.000 0.427 63 P HA 0.271 nan 4.420 nan 0.000 0.289 63 P C 0.029 177.413 177.300 0.139 0.000 1.299 63 P CA -0.227 63.028 63.100 0.258 0.000 0.766 63 P CB 0.426 32.280 31.700 0.256 0.000 1.226 64 G N -0.193 108.716 108.800 0.182 0.000 2.651 64 G HA2 0.354 4.324 3.960 0.016 0.000 0.260 64 G HA3 0.354 4.324 3.960 0.016 0.000 0.260 64 G C -2.297 172.714 174.900 0.186 0.000 1.216 64 G CA -1.082 44.163 45.100 0.241 0.000 0.913 64 G HN 0.407 nan 8.290 nan 0.000 0.535 65 P HA 0.141 nan 4.420 nan 0.000 0.272 65 P C -0.116 177.289 177.300 0.175 0.000 1.230 65 P CA -0.012 63.185 63.100 0.161 0.000 0.788 65 P CB 0.620 32.411 31.700 0.151 0.000 0.949 66 T N 2.624 117.259 114.554 0.134 0.000 2.817 66 T HA 0.362 4.721 4.350 0.016 0.000 0.293 66 T C 0.191 174.953 174.700 0.103 0.000 0.964 66 T CA -0.285 61.878 62.100 0.106 0.000 1.085 66 T CB -0.063 68.826 68.868 0.035 0.000 0.921 66 T HN 0.156 nan 8.240 nan 0.000 0.502 67 L N 3.495 124.731 121.223 0.022 0.000 2.295 67 L HA 0.658 5.008 4.340 0.016 0.000 0.285 67 L C -0.477 176.398 176.870 0.008 0.000 1.035 67 L CA -1.098 53.655 54.840 -0.145 0.000 0.806 67 L CB 1.202 42.784 42.059 -0.795 0.000 1.214 67 L HN 0.281 nan 8.230 nan 0.000 0.426 68 V N 4.104 124.180 119.914 0.271 0.000 2.448 68 V HA 0.615 4.744 4.120 0.016 0.000 0.295 68 V C 0.179 176.347 176.094 0.125 0.000 1.025 68 V CA -0.536 61.752 62.300 -0.019 0.000 0.859 68 V CB 1.993 33.493 31.823 -0.538 0.000 0.988 68 V HN 0.654 nan 8.190 nan 0.000 0.431 69 V N 1.981 121.876 119.914 -0.033 0.000 3.105 69 V HA 0.754 4.884 4.120 0.016 0.000 0.311 69 V C -1.048 174.876 176.094 -0.283 0.000 1.287 69 V CA -0.905 61.378 62.300 -0.029 0.000 1.066 69 V CB 2.269 34.125 31.823 0.054 0.000 1.105 69 V HN 0.832 nan 8.190 nan 0.000 0.462 70 H N -0.605 118.496 119.070 0.051 0.000 2.670 70 H HA 0.582 5.148 4.556 0.016 0.000 0.361 70 H C -0.429 174.908 175.328 0.014 0.000 1.169 70 H CA -0.346 55.727 56.048 0.042 0.000 1.198 70 H CB 1.418 31.202 29.762 0.037 0.000 1.700 70 H HN 0.919 nan 8.280 nan 0.000 0.542 71 E N 0.833 121.116 120.200 0.139 0.000 2.480 71 E HA 0.154 4.514 4.350 0.016 0.000 0.258 71 E C 0.546 177.165 176.600 0.032 0.000 0.984 71 E CA 1.027 57.467 56.400 0.068 0.000 0.930 71 E CB -0.078 29.669 29.700 0.079 0.000 0.936 71 E HN 0.929 nan 8.360 nan 0.000 0.466 72 G N 4.290 113.065 108.800 -0.042 0.000 2.284 72 G HA2 -0.207 3.763 3.960 0.016 0.000 0.216 72 G HA3 -0.207 3.763 3.960 0.016 0.000 0.216 72 G C -0.002 174.831 174.900 -0.112 0.000 1.009 72 G CA 0.018 45.079 45.100 -0.066 0.000 0.625 72 G HN 0.626 nan 8.290 nan 0.000 0.501 73 D N 0.017 120.375 120.400 -0.070 0.000 2.363 73 D HA 0.512 5.162 4.640 0.016 0.000 0.240 73 D C -0.094 176.047 176.300 -0.266 0.000 1.236 73 D CA 0.378 54.349 54.000 -0.049 0.000 0.927 73 D CB 0.284 41.091 40.800 0.013 0.000 1.150 73 D HN 0.226 nan 8.370 nan 0.000 0.458 74 Y N -0.577 119.610 120.300 -0.189 0.000 2.377 74 Y HA 0.345 4.905 4.550 0.016 0.000 0.339 74 Y C 0.209 175.869 175.900 -0.401 0.000 1.011 74 Y CA -0.868 57.048 58.100 -0.307 0.000 1.093 74 Y CB 1.448 39.749 38.460 -0.264 0.000 1.201 74 Y HN -0.069 nan 8.280 nan 0.000 0.455 75 V N 3.808 123.355 119.914 -0.612 0.000 2.432 75 V HA 0.285 4.415 4.120 0.016 0.000 0.275 75 V C -0.417 175.400 176.094 -0.462 0.000 1.043 75 V CA -0.637 61.297 62.300 -0.610 0.000 0.925 75 V CB 1.334 32.411 31.823 -1.243 0.000 0.985 75 V HN 0.742 nan 8.190 nan 0.000 0.466 76 Q N 4.304 123.995 119.800 -0.181 0.000 2.347 76 Q HA 0.563 4.913 4.340 0.016 0.000 0.265 76 Q C -1.536 174.464 176.000 0.000 0.000 1.024 76 Q CA -0.641 55.095 55.803 -0.112 0.000 0.731 76 Q CB 1.649 30.320 28.738 -0.113 0.000 1.245 76 Q HN 0.695 nan 8.270 nan 0.000 0.472 77 L N 3.241 124.476 121.223 0.020 0.000 2.296 77 L HA 0.576 4.926 4.340 0.016 0.000 0.286 77 L C -0.900 176.023 176.870 0.088 0.000 1.023 77 L CA 0.190 55.085 54.840 0.092 0.000 0.812 77 L CB 2.103 44.234 42.059 0.121 0.000 1.223 77 L HN 0.517 nan 8.230 nan 0.000 0.421 78 T N 6.288 120.894 114.554 0.087 0.000 2.744 78 T HA 0.449 4.809 4.350 0.016 0.000 0.291 78 T C -0.655 174.098 174.700 0.089 0.000 0.957 78 T CA -0.060 62.086 62.100 0.077 0.000 1.002 78 T CB 0.597 69.501 68.868 0.060 0.000 0.919 78 T HN 0.466 nan 8.240 nan 0.000 0.468 79 L N 6.330 127.611 121.223 0.098 0.000 2.280 79 L HA 0.597 4.947 4.340 0.016 0.000 0.287 79 L C -0.835 176.098 176.870 0.104 0.000 1.023 79 L CA -0.413 54.497 54.840 0.117 0.000 0.819 79 L CB 0.949 43.095 42.059 0.146 0.000 1.212 79 L HN 0.386 nan 8.230 nan 0.000 0.420 80 V N 4.614 124.586 119.914 0.096 0.000 2.435 80 V HA 0.493 4.623 4.120 0.016 0.000 0.290 80 V C -0.255 175.883 176.094 0.074 0.000 1.030 80 V CA -0.692 61.654 62.300 0.076 0.000 0.881 80 V CB 1.545 33.405 31.823 0.061 0.000 0.983 80 V HN 0.772 nan 8.190 nan 0.000 0.445 81 N N 6.001 124.747 118.700 0.076 0.000 2.696 81 N HA 0.440 5.190 4.740 0.016 0.000 0.246 81 N C -2.824 172.726 175.510 0.067 0.000 1.057 81 N CA -2.026 51.076 53.050 0.087 0.000 0.867 81 N CB 1.785 40.356 38.487 0.141 0.000 1.141 81 N HN 0.275 nan 8.380 nan 0.000 0.517 82 P HA 0.050 nan 4.420 nan 0.000 0.270 82 P C 0.191 177.515 177.300 0.039 0.000 1.227 82 P CA -0.035 63.087 63.100 0.037 0.000 0.788 82 P CB 0.647 32.362 31.700 0.025 0.000 0.926 83 A N 1.060 123.898 122.820 0.030 0.000 2.168 83 A HA -0.081 4.249 4.320 0.016 0.000 0.215 83 A C 1.619 179.218 177.584 0.025 0.000 1.152 83 A CA 1.695 53.748 52.037 0.027 0.000 0.716 83 A CB -1.525 17.488 19.000 0.022 0.000 0.794 83 A HN 0.632 nan 8.150 nan 0.000 0.465 84 T N -1.860 112.707 114.554 0.023 0.000 3.085 84 T HA 0.035 4.395 4.350 0.016 0.000 0.263 84 T C 0.662 175.376 174.700 0.023 0.000 1.127 84 T CA -0.034 62.078 62.100 0.019 0.000 1.103 84 T CB -0.311 68.566 68.868 0.014 0.000 0.921 84 T HN 0.286 nan 8.240 nan 0.000 0.510 85 N N 1.091 119.811 118.700 0.034 0.000 2.445 85 N HA 0.571 5.321 4.740 0.016 0.000 0.264 85 N C 0.915 176.452 175.510 0.045 0.000 1.227 85 N CA 0.138 53.218 53.050 0.050 0.000 0.963 85 N CB 1.341 39.887 38.487 0.098 0.000 1.188 85 N HN 0.283 nan 8.380 nan 0.000 0.491 86 A N 0.353 123.199 122.820 0.044 0.000 2.167 86 A HA 0.238 4.568 4.320 0.016 0.000 0.208 86 A C 0.436 178.021 177.584 0.001 0.000 1.198 86 A CA 0.533 52.586 52.037 0.026 0.000 0.863 86 A CB 0.240 19.259 19.000 0.032 0.000 0.904 86 A HN 0.463 nan 8.150 nan 0.000 0.484 87 M N 0.368 119.949 119.600 -0.031 0.000 2.705 87 M HA 0.425 4.915 4.480 0.016 0.000 0.311 87 M C -2.858 173.244 176.300 -0.330 0.000 1.214 87 M CA -2.681 52.529 55.300 -0.151 0.000 0.920 87 M CB 1.180 33.655 32.600 -0.209 0.000 1.687 87 M HN -0.083 nan 8.290 nan 0.000 0.481 88 P HA 0.364 nan 4.420 nan 0.000 0.281 88 P C -1.109 175.893 177.300 -0.497 0.000 1.249 88 P CA 0.096 63.033 63.100 -0.271 0.000 0.810 88 P CB 1.254 32.872 31.700 -0.137 0.000 1.008 89 H N 0.556 119.630 119.070 0.006 0.000 2.943 89 H HA 0.471 5.038 4.556 0.017 0.000 0.323 89 H C -0.000 175.337 175.328 0.015 0.000 1.296 89 H CA -0.231 55.814 56.048 -0.006 0.000 1.155 89 H CB 2.045 31.809 29.762 0.002 0.000 1.882 89 H HN 0.579 nan 8.280 nan 0.000 0.553 90 N N -1.006 117.811 118.700 0.194 0.000 3.441 90 N HA 0.384 5.134 4.740 0.016 0.000 0.313 90 N C -1.877 173.756 175.510 0.204 0.000 1.526 90 N CA -0.682 52.461 53.050 0.155 0.000 0.871 90 N CB 1.775 40.311 38.487 0.081 0.000 1.779 90 N HN 0.378 nan 8.380 nan 0.000 0.529 91 V N 0.030 120.019 119.914 0.125 0.000 2.777 91 V HA 0.609 4.739 4.120 0.016 0.000 0.306 91 V C -1.673 174.382 176.094 -0.065 0.000 1.112 91 V CA -0.638 61.686 62.300 0.041 0.000 0.917 91 V CB 1.732 33.515 31.823 -0.066 0.000 1.018 91 V HN 0.982 nan 8.190 nan 0.000 0.426 92 N N 5.743 124.306 118.700 -0.228 0.000 2.476 92 N HA 0.433 5.183 4.740 0.016 0.000 0.257 92 N C -1.498 173.812 175.510 -0.334 0.000 0.970 92 N CA -0.330 52.568 53.050 -0.253 0.000 0.938 92 N CB 0.898 39.164 38.487 -0.367 0.000 1.144 92 N HN 0.475 nan 8.380 nan 0.000 0.500 93 F N 2.896 122.705 119.950 -0.236 0.000 2.404 93 F HA 0.263 4.799 4.527 0.016 0.000 0.358 93 F C 1.824 177.524 175.800 -0.167 0.000 1.120 93 F CA -0.410 57.437 58.000 -0.255 0.000 1.144 93 F CB 0.818 39.480 39.000 -0.563 0.000 1.133 93 F HN 0.620 nan 8.300 nan 0.000 0.495 94 H N 2.077 121.142 119.070 -0.010 0.000 2.489 94 H HA -0.087 4.479 4.556 0.017 0.000 0.293 94 H C 2.052 177.301 175.328 -0.131 0.000 1.066 94 H CA 0.477 56.540 56.048 0.025 0.000 1.305 94 H CB 0.349 30.228 29.762 0.196 0.000 1.386 94 H HN 0.894 nan 8.280 nan 0.000 0.551 95 G N 0.117 108.753 108.800 -0.273 0.000 2.848 95 G HA2 0.190 4.160 3.960 0.016 0.000 0.208 95 G HA3 0.190 4.160 3.960 0.016 0.000 0.208 95 G C 0.439 174.975 174.900 -0.606 0.000 1.152 95 G CA 0.397 44.898 45.100 -0.999 0.000 0.789 95 G HN 0.342 nan 8.290 nan 0.000 0.531 96 A N -0.660 121.804 122.820 -0.593 0.000 2.299 96 A HA 0.771 5.101 4.320 0.016 0.000 0.332 96 A C -0.279 177.125 177.584 -0.301 0.000 1.131 96 A CA -0.364 51.282 52.037 -0.652 0.000 0.844 96 A CB 1.210 19.438 19.000 -1.287 0.000 1.251 96 A HN 0.034 nan 8.150 nan 0.000 0.486 97 T N 0.699 115.145 114.554 -0.180 0.000 2.791 97 T HA 0.666 5.026 4.350 0.016 0.000 0.288 97 T C 0.126 174.789 174.700 -0.062 0.000 0.999 97 T CA 0.650 62.694 62.100 -0.093 0.000 0.952 97 T CB 0.773 69.611 68.868 -0.050 0.000 0.938 97 T HN 2.193 nan 8.240 nan 0.000 0.444 98 G N 2.084 110.852 108.800 -0.053 0.000 2.555 98 G HA2 0.397 4.367 3.960 0.016 0.000 0.686 98 G HA3 0.397 4.367 3.960 0.016 0.000 0.686 98 G C 0.183 175.067 174.900 -0.026 0.000 1.275 98 G CA -0.299 44.784 45.100 -0.028 0.000 0.871 98 G HN 1.765 nan 8.290 nan 0.000 0.603 99 A N -0.672 122.142 122.820 -0.010 0.000 2.640 99 A HA 0.096 4.426 4.320 0.016 0.000 0.300 99 A C 1.442 179.023 177.584 -0.006 0.000 1.499 99 A CA 1.650 53.686 52.037 -0.002 0.000 0.759 99 A CB -1.910 17.093 19.000 0.006 0.000 1.048 99 A HN 2.553 nan 8.150 nan 0.000 0.450 100 L N -3.771 117.446 121.223 -0.009 0.000 3.678 100 L HA -0.272 4.078 4.340 0.016 0.000 0.425 100 L C 1.553 178.411 176.870 -0.019 0.000 1.240 100 L CA 0.771 55.607 54.840 -0.006 0.000 0.876 100 L CB -2.076 39.988 42.059 0.009 0.000 1.766 100 L HN 2.351 nan 8.230 nan 0.000 0.917 101 G N -1.465 107.309 108.800 -0.044 0.000 2.153 101 G HA2 0.023 3.992 3.960 0.016 0.000 0.252 101 G HA3 0.023 3.992 3.960 0.016 0.000 0.252 101 G C 1.123 175.979 174.900 -0.072 0.000 0.994 101 G CA 0.734 45.787 45.100 -0.079 0.000 0.698 101 G HN 1.877 nan 8.290 nan 0.000 0.521 102 G N -1.720 107.061 108.800 -0.032 0.000 2.201 102 G HA2 0.155 4.125 3.960 0.016 0.000 0.212 102 G HA3 0.155 4.125 3.960 0.016 0.000 0.212 102 G C 1.561 176.485 174.900 0.041 0.000 0.994 102 G CA 1.172 46.285 45.100 0.021 0.000 0.644 102 G HN 1.961 nan 8.290 nan 0.000 0.508 103 A N 0.431 123.261 122.820 0.017 0.000 1.933 103 A HA 0.151 4.481 4.320 0.016 0.000 0.218 103 A C 1.981 179.583 177.584 0.030 0.000 1.175 103 A CA 2.396 54.447 52.037 0.023 0.000 0.628 103 A CB -0.385 18.620 19.000 0.008 0.000 0.814 103 A HN 0.498 nan 8.150 nan 0.000 0.444 104 K N -0.608 119.806 120.400 0.023 0.000 2.362 104 K HA 0.072 4.402 4.320 0.016 0.000 0.200 104 K C 1.064 177.681 176.600 0.029 0.000 1.046 104 K CA 0.785 57.085 56.287 0.022 0.000 0.952 104 K CB -0.181 32.329 32.500 0.017 0.000 0.753 104 K HN 0.525 nan 8.250 nan 0.000 0.466 105 L N -0.411 120.835 121.223 0.039 0.000 2.693 105 L HA 0.115 4.464 4.340 0.016 0.000 0.235 105 L C 0.751 177.654 176.870 0.056 0.000 1.127 105 L CA 0.257 55.124 54.840 0.045 0.000 0.914 105 L CB 0.648 42.736 42.059 0.050 0.000 1.193 105 L HN 0.143 nan 8.230 nan 0.000 0.502 106 T N -5.148 109.443 114.554 0.062 0.000 3.288 106 T HA 0.208 4.568 4.350 0.016 0.000 0.293 106 T C 0.443 175.187 174.700 0.074 0.000 1.008 106 T CA -0.496 61.651 62.100 0.078 0.000 0.929 106 T CB -0.247 68.685 68.868 0.106 0.000 1.152 106 T HN -0.042 nan 8.240 nan 0.000 0.517 107 N N 3.137 121.868 118.700 0.052 0.000 2.406 107 N HA 0.273 5.023 4.740 0.016 0.000 0.265 107 N C -0.191 175.345 175.510 0.044 0.000 1.203 107 N CA 0.157 53.232 53.050 0.041 0.000 0.945 107 N CB 1.522 40.021 38.487 0.020 0.000 1.165 107 N HN 0.512 nan 8.380 nan 0.000 0.485 108 V N 0.711 120.661 119.914 0.059 0.000 2.409 108 V HA 0.478 4.608 4.120 0.016 0.000 0.291 108 V C 0.156 176.278 176.094 0.047 0.000 1.020 108 V CA -1.230 61.106 62.300 0.061 0.000 0.848 108 V CB 1.620 33.496 31.823 0.087 0.000 0.990 108 V HN 0.328 nan 8.190 nan 0.000 0.430 109 N N 4.127 122.844 118.700 0.029 0.000 2.445 109 N HA 0.462 5.212 4.740 0.016 0.000 0.264 109 N C -2.762 172.769 175.510 0.035 0.000 1.227 109 N CA -1.723 51.336 53.050 0.015 0.000 0.963 109 N CB 0.835 39.325 38.487 0.006 0.000 1.188 109 N HN 0.453 nan 8.380 nan 0.000 0.491 110 P HA 0.064 nan 4.420 nan 0.000 0.260 110 P C 0.603 177.924 177.300 0.034 0.000 1.185 110 P CA 0.805 63.931 63.100 0.044 0.000 0.763 110 P CB 0.128 31.848 31.700 0.033 0.000 0.776 111 G N 1.830 110.653 108.800 0.038 0.000 2.179 111 G HA2 -0.171 3.798 3.960 0.016 0.000 0.220 111 G HA3 -0.171 3.798 3.960 0.016 0.000 0.220 111 G C -0.131 174.789 174.900 0.033 0.000 0.990 111 G CA -0.387 44.732 45.100 0.031 0.000 0.646 111 G HN 0.529 nan 8.290 nan 0.000 0.517 112 E N -0.230 119.994 120.200 0.041 0.000 2.359 112 E HA 0.654 5.014 4.350 0.016 0.000 0.266 112 E C -0.032 176.599 176.600 0.051 0.000 0.920 112 E CA -0.814 55.611 56.400 0.041 0.000 0.788 112 E CB 1.491 31.214 29.700 0.038 0.000 1.279 112 E HN 0.521 nan 8.360 nan 0.000 0.438 113 Q N -0.156 119.673 119.800 0.049 0.000 2.501 113 Q HA 0.869 5.219 4.340 0.016 0.000 0.288 113 Q C -1.667 174.366 176.000 0.055 0.000 1.051 113 Q CA -1.192 54.645 55.803 0.057 0.000 0.788 113 Q CB 2.286 31.055 28.738 0.052 0.000 1.469 113 Q HN 0.480 nan 8.270 nan 0.000 0.416 114 A N 0.521 123.379 122.820 0.063 0.000 2.606 114 A HA 0.803 5.133 4.320 0.016 0.000 0.293 114 A C -1.270 176.353 177.584 0.065 0.000 1.082 114 A CA -0.624 51.449 52.037 0.061 0.000 0.685 114 A CB 2.302 21.341 19.000 0.066 0.000 1.284 114 A HN 0.621 nan 8.150 nan 0.000 0.408 115 T N 1.294 115.883 114.554 0.058 0.000 2.879 115 T HA 0.558 4.918 4.350 0.016 0.000 0.290 115 T C -1.109 173.627 174.700 0.060 0.000 0.993 115 T CA -0.208 61.927 62.100 0.058 0.000 0.975 115 T CB 1.053 69.946 68.868 0.043 0.000 0.981 115 T HN 0.815 nan 8.240 nan 0.000 0.439 116 L N 2.965 124.232 121.223 0.074 0.000 2.346 116 L HA 0.781 5.131 4.340 0.016 0.000 0.274 116 L C -0.366 176.541 176.870 0.062 0.000 1.007 116 L CA -0.629 54.264 54.840 0.088 0.000 0.818 116 L CB 1.529 43.673 42.059 0.141 0.000 1.284 116 L HN 0.591 nan 8.230 nan 0.000 0.424 117 R N 4.008 124.547 120.500 0.065 0.000 2.621 117 R HA 0.713 5.063 4.340 0.016 0.000 0.292 117 R C -1.853 174.512 176.300 0.109 0.000 0.969 117 R CA -0.557 55.546 56.100 0.005 0.000 0.887 117 R CB 1.392 31.684 30.300 -0.012 0.000 1.180 117 R HN 0.672 nan 8.270 nan 0.000 0.450 118 F N 0.241 120.164 119.950 -0.044 0.000 2.645 118 F HA 0.486 5.023 4.527 0.016 0.000 0.310 118 F C -1.292 174.428 175.800 -0.133 0.000 1.102 118 F CA -1.262 56.697 58.000 -0.069 0.000 0.952 118 F CB 1.272 40.174 39.000 -0.163 0.000 1.326 118 F HN 0.285 nan 8.300 nan 0.000 0.456 119 K N 1.934 122.290 120.400 -0.073 0.000 2.297 119 K HA 0.667 4.997 4.320 0.016 0.000 0.286 119 K C -0.399 176.048 176.600 -0.255 0.000 1.053 119 K CA -0.430 55.515 56.287 -0.569 0.000 0.940 119 K CB 1.159 33.326 32.500 -0.554 0.000 1.019 119 K HN 0.925 nan 8.250 nan 0.000 0.475 120 A N 4.781 127.371 122.820 -0.382 0.000 3.015 120 A HA 0.080 4.410 4.320 0.016 0.000 0.293 120 A C 0.076 177.569 177.584 -0.151 0.000 1.572 120 A CA -0.502 51.428 52.037 -0.178 0.000 1.274 120 A CB -0.325 18.560 19.000 -0.191 0.000 1.156 120 A HN 0.879 nan 8.150 nan 0.000 0.562 121 D N 0.292 120.618 120.400 -0.124 0.000 2.339 121 D HA 0.017 4.667 4.640 0.016 0.000 0.217 121 D C 0.402 176.693 176.300 -0.014 0.000 1.050 121 D CA 0.289 54.241 54.000 -0.080 0.000 0.856 121 D CB 0.123 40.876 40.800 -0.078 0.000 0.922 121 D HN 0.470 nan 8.370 nan 0.000 0.518 122 R N 0.416 120.919 120.500 0.005 0.000 2.513 122 R HA 0.430 4.780 4.340 0.016 0.000 0.301 122 R C -0.394 176.045 176.300 0.232 0.000 0.968 122 R CA -0.605 55.565 56.100 0.116 0.000 0.872 122 R CB 1.932 32.333 30.300 0.169 0.000 1.177 122 R HN 0.065 nan 8.270 nan 0.000 0.444 123 S N 1.082 116.903 115.700 0.202 0.000 2.580 123 S HA 0.811 5.291 4.470 0.016 0.000 0.274 123 S C 0.484 175.122 174.600 0.063 0.000 1.329 123 S CA 0.075 58.404 58.200 0.216 0.000 1.036 123 S CB 1.627 64.954 63.200 0.212 0.000 0.919 123 S HN 0.898 nan 8.310 nan 0.000 0.515 124 G N 0.962 109.665 108.800 -0.161 0.000 2.368 124 G HA2 0.360 4.330 3.960 0.016 0.000 0.302 124 G HA3 0.360 4.330 3.960 0.016 0.000 0.302 124 G C -0.711 173.717 174.900 -0.786 0.000 1.329 124 G CA -0.420 44.030 45.100 -1.082 0.000 0.935 124 G HN 1.370 nan 8.290 nan 0.000 0.590 125 T N -1.133 112.872 114.554 -0.915 0.000 2.771 125 T HA 0.714 5.074 4.350 0.016 0.000 0.291 125 T C -0.739 173.687 174.700 -0.457 0.000 0.954 125 T CA -0.339 61.512 62.100 -0.413 0.000 1.045 125 T CB 0.815 69.511 68.868 -0.288 0.000 0.917 125 T HN 0.560 nan 8.240 nan 0.000 0.484 126 F N 1.435 121.346 119.950 -0.065 0.000 2.532 126 F HA 0.540 5.076 4.527 0.016 0.000 0.321 126 F C 0.180 175.953 175.800 -0.045 0.000 1.089 126 F CA -1.406 56.591 58.000 -0.005 0.000 0.926 126 F CB 1.727 40.768 39.000 0.069 0.000 1.168 126 F HN 0.347 nan 8.300 nan 0.000 0.459 127 V N 2.826 122.767 119.914 0.045 0.000 2.811 127 V HA 0.082 4.212 4.120 0.016 0.000 0.302 127 V C -0.664 175.250 176.094 -0.299 0.000 1.063 127 V CA -0.218 61.945 62.300 -0.228 0.000 1.088 127 V CB 0.579 32.190 31.823 -0.354 0.000 0.982 127 V HN 0.649 nan 8.190 nan 0.000 0.485 128 Y N 2.582 122.663 120.300 -0.365 0.000 2.446 128 Y HA 0.864 5.424 4.550 0.015 0.000 0.345 128 Y C -0.477 175.188 175.900 -0.391 0.000 0.984 128 Y CA -1.338 56.394 58.100 -0.613 0.000 1.058 128 Y CB 1.333 39.122 38.460 -1.118 0.000 1.220 128 Y HN 0.858 nan 8.280 nan 0.000 0.455 129 H N 0.165 119.142 119.070 -0.155 0.000 3.014 129 H HA 0.521 5.087 4.556 0.016 0.000 0.337 129 H C -1.493 173.963 175.328 0.212 0.000 1.320 129 H CA -1.532 54.552 56.048 0.059 0.000 1.128 129 H CB 0.800 30.553 29.762 -0.016 0.000 1.862 129 H HN 1.118 nan 8.280 nan 0.000 0.536 130 C N 1.623 121.222 119.300 0.499 0.000 2.604 130 C HA 0.802 5.271 4.460 0.016 0.000 0.396 130 C C 0.649 175.832 174.990 0.322 0.000 1.282 130 C CA 0.669 59.899 59.018 0.353 0.000 2.292 130 C CB -0.701 27.192 27.740 0.255 0.000 2.633 130 C HN 1.023 nan 8.230 nan 0.000 0.620 131 A N 5.807 128.719 122.820 0.153 0.000 3.399 131 A HA 0.474 4.804 4.320 0.016 0.000 0.262 131 A C -2.913 174.676 177.584 0.008 0.000 1.145 131 A CA -0.586 51.529 52.037 0.131 0.000 0.916 131 A CB 0.117 19.224 19.000 0.179 0.000 1.360 131 A HN 0.721 nan 8.150 nan 0.000 0.628 132 P HA 0.173 nan 4.420 nan 0.000 0.276 132 P C -0.036 177.216 177.300 -0.080 0.000 1.235 132 P CA 0.051 63.055 63.100 -0.160 0.000 0.772 132 P CB 0.631 32.104 31.700 -0.379 0.000 0.871 133 E N 2.272 122.450 120.200 -0.037 0.000 2.652 133 E HA 0.063 4.423 4.350 0.016 0.000 0.255 133 E C 1.134 177.734 176.600 -0.000 0.000 0.952 133 E CA 1.155 57.551 56.400 -0.006 0.000 0.947 133 E CB -0.516 29.181 29.700 -0.004 0.000 0.912 133 E HN 0.811 nan 8.360 nan 0.000 0.489 134 G N 4.409 113.226 108.800 0.028 0.000 2.253 134 G HA2 -0.218 3.752 3.960 0.016 0.000 0.251 134 G HA3 -0.218 3.752 3.960 0.016 0.000 0.251 134 G C 0.456 175.417 174.900 0.101 0.000 0.998 134 G CA 0.470 45.599 45.100 0.048 0.000 0.621 134 G HN 0.515 nan 8.290 nan 0.000 0.524 135 M N 0.907 120.577 119.600 0.116 0.000 3.017 135 M HA 0.366 4.856 4.480 0.016 0.000 0.423 135 M C 1.673 178.136 176.300 0.271 0.000 1.395 135 M CA -0.297 55.168 55.300 0.276 0.000 0.816 135 M CB 0.042 32.903 32.600 0.435 0.000 1.440 135 M HN 0.027 nan 8.290 nan 0.000 0.506 136 V N 2.419 122.431 119.914 0.164 0.000 2.233 136 V HA -0.169 3.961 4.120 0.016 0.000 0.247 136 V C -0.221 175.991 176.094 0.196 0.000 1.050 136 V CA 2.382 64.775 62.300 0.154 0.000 1.010 136 V CB -1.715 30.184 31.823 0.126 0.000 0.637 136 V HN 0.274 nan 8.190 nan 0.000 0.444 137 P HA -0.205 nan 4.420 nan 0.000 0.216 137 P C 1.442 178.897 177.300 0.258 0.000 1.150 137 P CA 1.790 64.980 63.100 0.150 0.000 0.837 137 P CB -0.215 31.533 31.700 0.081 0.000 0.786 138 W N 1.188 122.576 121.300 0.147 0.000 2.358 138 W HA -0.157 4.514 4.660 0.018 0.000 0.303 138 W C 2.450 179.071 176.519 0.170 0.000 1.208 138 W CA 1.567 59.009 57.345 0.162 0.000 1.274 138 W CB -1.346 28.265 29.460 0.253 0.000 1.138 138 W HN 0.095 nan 8.180 nan 0.000 0.515 139 H N -1.214 117.856 119.070 -0.001 0.000 2.387 139 H HA -0.133 4.433 4.556 0.017 0.000 0.299 139 H C 2.166 177.456 175.328 -0.062 0.000 1.090 139 H CA 1.928 57.874 56.048 -0.169 0.000 1.332 139 H CB -0.379 29.357 29.762 -0.044 0.000 1.386 139 H HN 0.038 nan 8.280 nan 0.000 0.516 140 V N 1.187 121.193 119.914 0.154 0.000 2.323 140 V HA -0.186 3.944 4.120 0.016 0.000 0.244 140 V C 2.807 178.984 176.094 0.138 0.000 1.041 140 V CA 1.545 63.913 62.300 0.113 0.000 1.025 140 V CB -0.431 31.397 31.823 0.007 0.000 0.656 140 V HN 0.380 nan 8.190 nan 0.000 0.451 141 V N -2.392 117.616 119.914 0.157 0.000 3.141 141 V HA -0.045 4.085 4.120 0.016 0.000 0.265 141 V C 1.918 178.116 176.094 0.174 0.000 1.126 141 V CA 1.858 64.300 62.300 0.237 0.000 1.141 141 V CB -0.426 31.605 31.823 0.346 0.000 0.743 141 V HN 0.453 nan 8.190 nan 0.000 0.492 142 S N 0.548 116.261 115.700 0.022 0.000 2.562 142 S HA 0.442 4.922 4.470 0.016 0.000 0.221 142 S C 1.546 176.054 174.600 -0.152 0.000 0.975 142 S CA 0.890 59.020 58.200 -0.116 0.000 0.918 142 S CB 0.418 63.390 63.200 -0.381 0.000 0.772 142 S HN 1.243 nan 8.310 nan 0.000 0.531 143 G N 1.010 109.777 108.800 -0.055 0.000 2.318 143 G HA2 -0.141 3.829 3.960 0.016 0.000 0.172 143 G HA3 -0.141 3.829 3.960 0.016 0.000 0.172 143 G C 0.155 175.065 174.900 0.018 0.000 1.002 143 G CA -0.622 44.386 45.100 -0.153 0.000 0.697 143 G HN 0.386 nan 8.290 nan 0.000 0.483 144 M N 2.866 122.483 119.600 0.028 0.000 3.237 144 M HA 0.443 4.933 4.480 0.016 0.000 0.266 144 M C 0.447 176.977 176.300 0.383 0.000 1.456 144 M CA 0.654 55.988 55.300 0.056 0.000 1.593 144 M CB -0.172 32.324 32.600 -0.173 0.000 1.129 144 M HN 0.530 nan 8.290 nan 0.000 0.547 145 S N -0.014 115.915 115.700 0.383 0.000 2.587 145 S HA 0.973 5.453 4.470 0.016 0.000 0.269 145 S C -0.606 173.862 174.600 -0.219 0.000 1.154 145 S CA -0.461 57.781 58.200 0.069 0.000 0.824 145 S CB 2.285 65.470 63.200 -0.025 0.000 1.118 145 S HN 0.641 nan 8.310 nan 0.000 0.462 146 G N -0.014 108.241 108.800 -0.908 0.000 2.561 146 G HA2 0.642 4.612 3.960 0.016 0.000 0.310 146 G HA3 0.642 4.612 3.960 0.016 0.000 0.310 146 G C -1.576 172.804 174.900 -0.868 0.000 1.292 146 G CA -0.473 44.123 45.100 -0.840 0.000 0.811 146 G HN 0.910 nan 8.290 nan 0.000 0.482 147 T N 0.241 114.593 114.554 -0.337 0.000 2.863 147 T HA 0.561 4.921 4.350 0.016 0.000 0.285 147 T C -1.045 173.763 174.700 0.181 0.000 1.009 147 T CA -0.304 61.748 62.100 -0.080 0.000 0.989 147 T CB 1.766 70.601 68.868 -0.054 0.000 1.004 147 T HN 0.661 nan 8.240 nan 0.000 0.455 148 L N 3.600 124.977 121.223 0.257 0.000 2.280 148 L HA 0.685 5.034 4.340 0.016 0.000 0.287 148 L C -0.523 176.463 176.870 0.193 0.000 1.023 148 L CA -0.505 54.490 54.840 0.259 0.000 0.819 148 L CB 0.940 43.232 42.059 0.388 0.000 1.212 148 L HN 0.730 nan 8.230 nan 0.000 0.420 149 M N 5.898 125.549 119.600 0.085 0.000 2.088 149 M HA 0.490 4.980 4.480 0.016 0.000 0.346 149 M C -1.442 174.898 176.300 0.066 0.000 1.111 149 M CA -0.562 54.776 55.300 0.064 0.000 1.017 149 M CB 1.074 33.663 32.600 -0.017 0.000 1.568 149 M HN 0.439 nan 8.290 nan 0.000 0.445 150 V N 7.213 127.222 119.914 0.158 0.000 2.318 150 V HA 0.335 4.465 4.120 0.016 0.000 0.271 150 V C -0.096 176.100 176.094 0.170 0.000 1.030 150 V CA -0.573 61.804 62.300 0.128 0.000 0.844 150 V CB 0.709 32.646 31.823 0.190 0.000 1.015 150 V HN 0.812 nan 8.190 nan 0.000 0.460 151 L N 7.322 128.563 121.223 0.031 0.000 2.375 151 L HA 0.442 4.792 4.340 0.016 0.000 0.271 151 L C -2.120 174.819 176.870 0.115 0.000 1.107 151 L CA -1.800 53.076 54.840 0.060 0.000 0.806 151 L CB 1.280 43.312 42.059 -0.045 0.000 1.146 151 L HN 0.377 nan 8.230 nan 0.000 0.447 152 P HA 0.000 nan 4.420 nan 0.000 0.267 152 P C 0.051 177.426 177.300 0.126 0.000 1.200 152 P CA -0.091 63.061 63.100 0.086 0.000 0.772 152 P CB 0.509 32.223 31.700 0.023 0.000 0.855 153 R N 2.577 123.140 120.500 0.105 0.000 2.193 153 R HA -0.120 4.230 4.340 0.016 0.000 0.229 153 R C 1.039 177.353 176.300 0.024 0.000 1.110 153 R CA 1.570 57.714 56.100 0.072 0.000 0.988 153 R CB -0.251 30.062 30.300 0.021 0.000 0.871 153 R HN 0.563 nan 8.270 nan 0.000 0.458 154 D N -1.136 119.276 120.400 0.019 0.000 2.328 154 D HA 0.093 4.743 4.640 0.016 0.000 0.221 154 D C 0.677 176.972 176.300 -0.009 0.000 1.072 154 D CA 0.641 54.640 54.000 -0.003 0.000 0.850 154 D CB 0.269 41.067 40.800 -0.004 0.000 0.922 154 D HN 0.312 nan 8.370 nan 0.000 0.516 155 G N 0.817 109.620 108.800 0.005 0.000 2.828 155 G HA2 -0.211 3.759 3.960 0.016 0.000 0.463 155 G HA3 -0.211 3.759 3.960 0.016 0.000 0.463 155 G C -0.525 174.317 174.900 -0.096 0.000 1.394 155 G CA -0.538 44.543 45.100 -0.032 0.000 0.862 155 G HN 0.264 nan 8.290 nan 0.000 0.540 156 L N 0.439 121.569 121.223 -0.155 0.000 2.452 156 L HA 0.530 4.880 4.340 0.016 0.000 0.267 156 L C 0.673 177.502 176.870 -0.068 0.000 1.188 156 L CA -0.346 54.359 54.840 -0.226 0.000 0.821 156 L CB 0.713 42.598 42.059 -0.290 0.000 1.102 156 L HN 0.488 nan 8.230 nan 0.000 0.470 157 K N 1.007 121.403 120.400 -0.007 0.000 2.444 157 K HA 0.377 4.707 4.320 0.016 0.000 0.252 157 K C -1.019 175.513 176.600 -0.114 0.000 0.993 157 K CA -0.824 55.438 56.287 -0.042 0.000 0.847 157 K CB 1.985 34.467 32.500 -0.030 0.000 1.340 157 K HN 0.594 nan 8.250 nan 0.000 0.446 158 D N -0.271 119.934 120.400 -0.324 0.000 2.506 158 D HA 0.269 4.919 4.640 0.016 0.000 0.272 158 D C -1.829 174.214 176.300 -0.427 0.000 1.214 158 D CA -1.643 51.933 54.000 -0.707 0.000 1.067 158 D CB 0.060 40.260 40.800 -0.999 0.000 1.117 158 D HN 0.040 nan 8.370 nan 0.000 0.578 159 P HA -0.048 nan 4.420 nan 0.000 0.222 159 P C 0.645 177.885 177.300 -0.100 0.000 1.147 159 P CA 1.290 64.279 63.100 -0.186 0.000 0.790 159 P CB 0.187 31.826 31.700 -0.103 0.000 0.780 160 Q N -1.822 117.912 119.800 -0.110 0.000 2.319 160 Q HA 0.349 4.699 4.340 0.016 0.000 0.202 160 Q C 1.313 177.280 176.000 -0.055 0.000 0.896 160 Q CA 0.650 56.419 55.803 -0.056 0.000 0.942 160 Q CB -0.445 28.273 28.738 -0.034 0.000 1.083 160 Q HN 0.181 nan 8.270 nan 0.000 0.510 161 G N 0.332 109.085 108.800 -0.078 0.000 2.157 161 G HA2 -0.296 3.674 3.960 0.016 0.000 0.248 161 G HA3 -0.296 3.674 3.960 0.016 0.000 0.248 161 G C -0.145 174.719 174.900 -0.059 0.000 0.979 161 G CA -0.100 44.967 45.100 -0.055 0.000 0.650 161 G HN 0.255 nan 8.290 nan 0.000 0.529 162 K N 1.629 121.980 120.400 -0.081 0.000 2.270 162 K HA 0.413 4.743 4.320 0.016 0.000 0.276 162 K C -2.138 174.420 176.600 -0.070 0.000 1.023 162 K CA -1.485 54.766 56.287 -0.062 0.000 0.955 162 K CB 1.087 33.558 32.500 -0.049 0.000 0.975 162 K HN 0.106 nan 8.250 nan 0.000 0.471 163 P HA 0.071 nan 4.420 nan 0.000 0.271 163 P C -0.852 176.449 177.300 0.001 0.000 1.216 163 P CA 0.201 63.289 63.100 -0.021 0.000 0.771 163 P CB 0.623 32.319 31.700 -0.007 0.000 0.864 164 L N 3.950 125.179 121.223 0.009 0.000 2.362 164 L HA 0.496 4.846 4.340 0.016 0.000 0.271 164 L C 0.677 177.602 176.870 0.091 0.000 1.002 164 L CA -0.824 54.045 54.840 0.049 0.000 0.818 164 L CB 1.815 43.888 42.059 0.024 0.000 1.298 164 L HN 0.582 nan 8.230 nan 0.000 0.420 165 H N 1.439 120.522 119.070 0.021 0.000 2.834 165 H HA 0.548 5.114 4.556 0.016 0.000 0.369 165 H C -1.834 173.524 175.328 0.049 0.000 1.174 165 H CA -0.794 55.225 56.048 -0.048 0.000 1.165 165 H CB 2.008 31.711 29.762 -0.099 0.000 1.820 165 H HN 0.512 nan 8.280 nan 0.000 0.558 166 Y N -0.501 119.738 120.300 -0.100 0.000 2.499 166 Y HA 0.362 4.921 4.550 0.015 0.000 0.347 166 Y C 0.048 175.961 175.900 0.022 0.000 0.987 166 Y CA -1.210 56.803 58.100 -0.144 0.000 1.044 166 Y CB 1.222 39.637 38.460 -0.076 0.000 1.245 166 Y HN 0.450 nan 8.280 nan 0.000 0.461 167 D N 1.082 121.562 120.400 0.133 0.000 2.305 167 D HA 0.029 4.679 4.640 0.016 0.000 0.206 167 D C 0.206 176.546 176.300 0.068 0.000 0.974 167 D CA 0.870 54.929 54.000 0.100 0.000 0.871 167 D CB 0.518 41.383 40.800 0.108 0.000 0.947 167 D HN 0.665 nan 8.370 nan 0.000 0.516 168 R N -0.060 120.510 120.500 0.117 0.000 2.594 168 R HA 0.549 4.899 4.340 0.016 0.000 0.265 168 R C -2.073 174.191 176.300 -0.060 0.000 1.070 168 R CA -0.616 55.470 56.100 -0.023 0.000 0.909 168 R CB 1.607 31.802 30.300 -0.175 0.000 1.243 168 R HN -0.139 nan 8.270 nan 0.000 0.455 169 A N 3.193 125.919 122.820 -0.156 0.000 2.342 169 A HA 0.718 5.048 4.320 0.016 0.000 0.323 169 A C -1.782 175.620 177.584 -0.304 0.000 1.125 169 A CA -0.500 51.410 52.037 -0.210 0.000 0.785 169 A CB 0.882 19.828 19.000 -0.090 0.000 1.221 169 A HN 0.565 nan 8.150 nan 0.000 0.463 170 Y N -0.008 120.272 120.300 -0.033 0.000 2.446 170 Y HA 0.670 5.228 4.550 0.013 0.000 0.345 170 Y C 0.629 176.490 175.900 -0.065 0.000 0.984 170 Y CA -0.552 57.526 58.100 -0.036 0.000 1.058 170 Y CB 2.565 40.995 38.460 -0.050 0.000 1.220 170 Y HN 0.586 nan 8.280 nan 0.000 0.455 171 T N 4.162 118.794 114.554 0.130 0.000 2.792 171 T HA 0.728 5.088 4.350 0.016 0.000 0.280 171 T C -1.206 173.469 174.700 -0.040 0.000 0.990 171 T CA -0.405 61.707 62.100 0.019 0.000 0.960 171 T CB 0.012 68.891 68.868 0.017 0.000 0.939 171 T HN 0.404 nan 8.240 nan 0.000 0.439 172 I N 4.208 124.685 120.570 -0.154 0.000 2.418 172 I HA 0.555 4.735 4.170 0.016 0.000 0.287 172 I C 0.653 176.519 176.117 -0.418 0.000 1.008 172 I CA -0.401 60.702 61.300 -0.328 0.000 1.104 172 I CB 2.048 39.719 38.000 -0.548 0.000 1.264 172 I HN 0.724 nan 8.210 nan 0.000 0.438 173 G N 4.155 112.816 108.800 -0.232 0.000 2.372 173 G HA2 0.573 4.543 3.960 0.016 0.000 0.323 173 G HA3 0.573 4.543 3.960 0.016 0.000 0.323 173 G C -1.050 173.756 174.900 -0.158 0.000 1.152 173 G CA -0.377 44.608 45.100 -0.192 0.000 0.906 173 G HN 0.589 nan 8.290 nan 0.000 0.460 174 E N 2.003 121.976 120.200 -0.378 0.000 2.145 174 E HA 0.505 4.865 4.350 0.016 0.000 0.270 174 E C -1.344 175.028 176.600 -0.381 0.000 0.906 174 E CA -0.701 55.656 56.400 -0.071 0.000 0.761 174 E CB 0.956 30.752 29.700 0.159 0.000 1.116 174 E HN 0.276 nan 8.360 nan 0.000 0.408 175 F N 4.076 124.063 119.950 0.063 0.000 2.403 175 F HA 0.180 4.717 4.527 0.016 0.000 0.355 175 F C -0.171 175.625 175.800 -0.007 0.000 1.119 175 F CA -1.140 56.873 58.000 0.021 0.000 1.007 175 F CB 1.144 40.144 39.000 -0.001 0.000 1.194 175 F HN 0.355 nan 8.300 nan 0.000 0.443 176 D N 5.083 125.538 120.400 0.092 0.000 2.338 176 D HA 0.203 4.853 4.640 0.016 0.000 0.255 176 D C -0.391 175.835 176.300 -0.123 0.000 1.237 176 D CA 0.054 54.032 54.000 -0.037 0.000 0.883 176 D CB 1.032 41.833 40.800 0.002 0.000 1.087 176 D HN 0.384 nan 8.370 nan 0.000 0.485 177 L N 1.827 122.907 121.223 -0.237 0.000 2.334 177 L HA 0.338 4.688 4.340 0.016 0.000 0.275 177 L C -0.547 176.065 176.870 -0.429 0.000 1.036 177 L CA -1.161 53.571 54.840 -0.179 0.000 0.807 177 L CB 1.019 43.031 42.059 -0.078 0.000 1.231 177 L HN 0.338 nan 8.230 nan 0.000 0.438 178 Y N 2.696 123.065 120.300 0.116 0.000 2.747 178 Y HA 0.355 4.915 4.550 0.017 0.000 0.362 178 Y C -0.133 175.854 175.900 0.146 0.000 1.026 178 Y CA -0.775 57.400 58.100 0.126 0.000 1.135 178 Y CB 0.491 39.013 38.460 0.103 0.000 1.175 178 Y HN 0.275 nan 8.280 nan 0.000 0.643 179 I N 3.744 124.443 120.570 0.214 0.000 2.396 179 I HA 0.236 4.416 4.170 0.016 0.000 0.289 179 I C -2.332 174.009 176.117 0.374 0.000 1.056 179 I CA -2.970 58.476 61.300 0.242 0.000 1.365 179 I CB 0.451 38.475 38.000 0.040 0.000 1.407 179 I HN 0.203 nan 8.210 nan 0.000 0.509 180 P HA 0.282 nan 4.420 nan 0.000 0.274 180 P C -0.611 176.840 177.300 0.252 0.000 1.231 180 P CA -0.367 62.898 63.100 0.274 0.000 0.790 180 P CB 0.885 32.751 31.700 0.275 0.000 0.951 181 K N 0.714 121.178 120.400 0.107 0.000 2.208 181 K HA 0.672 5.001 4.320 0.016 0.000 0.247 181 K C 0.457 177.046 176.600 -0.017 0.000 0.953 181 K CA -0.807 55.462 56.287 -0.030 0.000 0.837 181 K CB 1.683 34.080 32.500 -0.173 0.000 1.131 181 K HN 0.532 nan 8.250 nan 0.000 0.431 182 G N 0.657 109.429 108.800 -0.047 0.000 2.557 182 G HA2 0.237 4.207 3.960 0.016 0.000 0.302 182 G HA3 0.237 4.207 3.960 0.016 0.000 0.302 182 G C -1.900 172.975 174.900 -0.041 0.000 1.311 182 G CA -1.247 43.834 45.100 -0.032 0.000 1.030 182 G HN 0.336 nan 8.290 nan 0.000 0.509 183 P HA 0.001 nan 4.420 nan 0.000 0.225 183 P C 0.853 178.130 177.300 -0.037 0.000 1.148 183 P CA 1.055 64.138 63.100 -0.029 0.000 0.779 183 P CB 0.202 31.891 31.700 -0.019 0.000 0.780 184 D N -1.565 118.809 120.400 -0.044 0.000 2.328 184 D HA 0.078 4.728 4.640 0.016 0.000 0.226 184 D C 1.386 177.646 176.300 -0.066 0.000 1.066 184 D CA 0.397 54.369 54.000 -0.047 0.000 0.861 184 D CB -0.970 39.806 40.800 -0.040 0.000 0.912 184 D HN 0.173 nan 8.370 nan 0.000 0.521 185 G N 0.238 108.986 108.800 -0.087 0.000 2.162 185 G HA2 -0.309 3.661 3.960 0.016 0.000 0.260 185 G HA3 -0.309 3.661 3.960 0.016 0.000 0.260 185 G C 0.141 174.928 174.900 -0.187 0.000 0.976 185 G CA 0.348 45.372 45.100 -0.128 0.000 0.655 185 G HN 0.478 nan 8.290 nan 0.000 0.533 186 K N -0.563 119.741 120.400 -0.160 0.000 2.156 186 K HA 0.538 4.868 4.320 0.016 0.000 0.250 186 K C -0.234 176.252 176.600 -0.190 0.000 0.955 186 K CA -0.976 55.210 56.287 -0.168 0.000 0.855 186 K CB 1.086 33.547 32.500 -0.066 0.000 1.101 186 K HN 0.092 nan 8.250 nan 0.000 0.434 187 Y N 1.867 122.168 120.300 0.002 0.000 2.597 187 Y HA -0.018 4.542 4.550 0.017 0.000 0.336 187 Y C 0.794 176.661 175.900 -0.055 0.000 1.216 187 Y CA 0.402 58.506 58.100 0.007 0.000 1.463 187 Y CB 0.307 38.795 38.460 0.047 0.000 1.303 187 Y HN 0.240 nan 8.280 nan 0.000 0.576 188 K N 1.809 122.250 120.400 0.069 0.000 2.202 188 K HA 0.205 4.534 4.320 0.016 0.000 0.264 188 K C -0.936 175.484 176.600 -0.300 0.000 1.010 188 K CA -0.512 55.655 56.287 -0.200 0.000 0.940 188 K CB 0.556 32.826 32.500 -0.384 0.000 0.983 188 K HN 0.596 nan 8.250 nan 0.000 0.475 189 D N 1.138 121.295 120.400 -0.404 0.000 2.593 189 D HA 0.218 4.868 4.640 0.016 0.000 0.251 189 D C -1.532 174.552 176.300 -0.360 0.000 1.140 189 D CA -0.482 53.357 54.000 -0.267 0.000 0.855 189 D CB 0.586 41.324 40.800 -0.102 0.000 1.267 189 D HN 0.235 nan 8.370 nan 0.000 0.532 190 Y N 1.930 122.259 120.300 0.048 0.000 2.387 190 Y HA 0.504 5.064 4.550 0.016 0.000 0.330 190 Y C 1.290 177.215 175.900 0.040 0.000 1.133 190 Y CA -0.817 57.313 58.100 0.049 0.000 1.152 190 Y CB 1.994 40.494 38.460 0.067 0.000 1.215 190 Y HN 0.540 nan 8.280 nan 0.000 0.466 191 A N 1.215 124.146 122.820 0.186 0.000 1.929 191 A HA 0.033 4.363 4.320 0.016 0.000 0.216 191 A C 0.968 178.620 177.584 0.114 0.000 1.176 191 A CA 1.653 53.758 52.037 0.115 0.000 0.628 191 A CB -0.601 18.451 19.000 0.086 0.000 0.816 191 A HN 0.723 nan 8.150 nan 0.000 0.444 192 T N -4.849 109.788 114.554 0.138 0.000 2.916 192 T HA 0.494 4.854 4.350 0.016 0.000 0.292 192 T C 0.651 175.419 174.700 0.113 0.000 1.064 192 T CA -0.173 61.990 62.100 0.104 0.000 1.011 192 T CB 1.158 70.074 68.868 0.080 0.000 1.152 192 T HN 0.153 nan 8.240 nan 0.000 0.510 193 L N 1.867 123.149 121.223 0.099 0.000 2.017 193 L HA 0.174 4.524 4.340 0.016 0.000 0.208 193 L C 2.765 179.761 176.870 0.210 0.000 1.073 193 L CA 2.586 57.509 54.840 0.138 0.000 0.745 193 L CB -1.372 40.739 42.059 0.086 0.000 0.894 193 L HN 0.946 nan 8.230 nan 0.000 0.432 194 A N -0.929 121.987 122.820 0.160 0.000 1.972 194 A HA -0.238 4.092 4.320 0.016 0.000 0.219 194 A C 2.161 179.755 177.584 0.016 0.000 1.169 194 A CA 1.803 53.912 52.037 0.121 0.000 0.635 194 A CB -0.667 18.368 19.000 0.059 0.000 0.810 194 A HN 0.633 nan 8.150 nan 0.000 0.446 195 E N 0.168 120.367 120.200 -0.002 0.000 2.204 195 E HA -0.133 4.227 4.350 0.016 0.000 0.195 195 E C 2.141 178.533 176.600 -0.348 0.000 0.990 195 E CA 1.232 57.597 56.400 -0.058 0.000 0.821 195 E CB -0.113 29.633 29.700 0.077 0.000 0.750 195 E HN 0.819 nan 8.360 nan 0.000 0.477 196 S N -0.352 115.007 115.700 -0.569 0.000 2.522 196 S HA -0.132 4.348 4.470 0.016 0.000 0.227 196 S C 1.736 176.040 174.600 -0.493 0.000 0.986 196 S CA 0.081 57.651 58.200 -1.049 0.000 0.929 196 S CB -0.279 62.533 63.200 -0.646 0.000 0.769 196 S HN 0.362 nan 8.310 nan 0.000 0.529 197 Y N 3.057 123.033 120.300 -0.540 0.000 2.014 197 Y HA -0.033 4.527 4.550 0.016 0.000 0.270 197 Y C 2.518 178.080 175.900 -0.564 0.000 1.145 197 Y CA 1.661 59.250 58.100 -0.852 0.000 1.106 197 Y CB -1.176 36.700 38.460 -0.973 0.000 0.968 197 Y HN 0.256 nan 8.280 nan 0.000 0.484 198 G N -0.301 108.223 108.800 -0.460 0.000 2.446 198 G HA2 -0.289 3.681 3.960 0.016 0.000 0.217 198 G HA3 -0.289 3.681 3.960 0.016 0.000 0.217 198 G C 1.325 176.023 174.900 -0.336 0.000 1.168 198 G CA 1.222 46.061 45.100 -0.434 0.000 0.771 198 G HN 0.454 nan 8.290 nan 0.000 0.551 199 D N 0.198 120.474 120.400 -0.206 0.000 2.123 199 D HA -0.074 4.576 4.640 0.016 0.000 0.196 199 D C 2.734 178.972 176.300 -0.104 0.000 0.992 199 D CA 1.517 55.468 54.000 -0.080 0.000 0.833 199 D CB -0.665 40.182 40.800 0.080 0.000 0.954 199 D HN 0.237 nan 8.370 nan 0.000 0.455 200 T N 0.452 114.896 114.554 -0.184 0.000 2.777 200 T HA -0.078 4.282 4.350 0.016 0.000 0.266 200 T C 2.238 176.825 174.700 -0.188 0.000 1.040 200 T CA 0.612 62.650 62.100 -0.103 0.000 1.141 200 T CB -0.281 68.555 68.868 -0.053 0.000 0.868 200 T HN -0.025 nan 8.240 nan 0.000 0.444 201 V N 1.634 121.300 119.914 -0.415 0.000 2.407 201 V HA -0.221 3.909 4.120 0.016 0.000 0.248 201 V C 2.628 178.587 176.094 -0.225 0.000 1.055 201 V CA 1.831 63.905 62.300 -0.377 0.000 1.049 201 V CB -0.675 30.805 31.823 -0.571 0.000 0.662 201 V HN 0.521 nan 8.190 nan 0.000 0.455 202 Q N -0.239 119.453 119.800 -0.180 0.000 2.084 202 Q HA -0.175 4.175 4.340 0.016 0.000 0.202 202 Q C 2.206 178.178 176.000 -0.048 0.000 0.978 202 Q CA 2.064 57.807 55.803 -0.099 0.000 0.844 202 Q CB -0.030 28.666 28.738 -0.070 0.000 0.898 202 Q HN 0.534 nan 8.270 nan 0.000 0.426 203 V N 0.847 120.757 119.914 -0.007 0.000 2.358 203 V HA -0.291 3.839 4.120 0.016 0.000 0.246 203 V C 2.358 178.478 176.094 0.043 0.000 1.047 203 V CA 1.870 64.219 62.300 0.083 0.000 1.035 203 V CB -0.560 31.377 31.823 0.190 0.000 0.658 203 V HN 0.428 nan 8.190 nan 0.000 0.452 204 M N -0.407 119.110 119.600 -0.139 0.000 2.082 204 M HA -0.243 4.247 4.480 0.016 0.000 0.258 204 M C 2.390 178.518 176.300 -0.286 0.000 1.069 204 M CA 2.021 57.019 55.300 -0.504 0.000 1.102 204 M CB -0.591 31.724 32.600 -0.475 0.000 1.336 204 M HN 0.170 nan 8.290 nan 0.000 0.404 205 R N -0.154 120.253 120.500 -0.156 0.000 2.200 205 R HA -0.127 4.223 4.340 0.016 0.000 0.234 205 R C 2.225 178.500 176.300 -0.041 0.000 1.127 205 R CA 1.788 57.833 56.100 -0.091 0.000 0.989 205 R CB -0.854 29.402 30.300 -0.073 0.000 0.869 205 R HN 0.584 nan 8.270 nan 0.000 0.459 206 T N -1.574 112.976 114.554 -0.007 0.000 3.035 206 T HA 0.021 4.381 4.350 0.016 0.000 0.268 206 T C 1.173 175.909 174.700 0.060 0.000 1.109 206 T CA 0.602 62.722 62.100 0.034 0.000 1.119 206 T CB -0.174 68.733 68.868 0.064 0.000 0.900 206 T HN 0.338 nan 8.240 nan 0.000 0.503 207 L N -0.176 121.088 121.223 0.069 0.000 4.496 207 L HA -0.138 4.212 4.340 0.016 0.000 0.419 207 L C -0.372 176.637 176.870 0.232 0.000 1.139 207 L CA 0.623 55.537 54.840 0.124 0.000 0.975 207 L CB -2.949 39.151 42.059 0.070 0.000 2.099 207 L HN 0.349 nan 8.230 nan 0.000 0.818 208 T N 0.641 115.356 114.554 0.268 0.000 2.821 208 T HA 0.498 4.858 4.350 0.016 0.000 0.307 208 T C -2.204 172.599 174.700 0.172 0.000 1.034 208 T CA -1.162 61.050 62.100 0.187 0.000 0.953 208 T CB 1.655 70.589 68.868 0.110 0.000 0.968 208 T HN -0.112 nan 8.240 nan 0.000 0.462 209 P HA 0.146 nan 4.420 nan 0.000 0.271 209 P C 0.824 178.023 177.300 -0.168 0.000 1.218 209 P CA -0.305 62.537 63.100 -0.430 0.000 0.780 209 P CB 0.680 32.122 31.700 -0.431 0.000 0.901 210 S N 0.661 116.283 115.700 -0.130 0.000 2.446 210 S HA 0.009 4.489 4.470 0.016 0.000 0.225 210 S C 0.504 174.950 174.600 -0.256 0.000 1.016 210 S CA 0.586 58.766 58.200 -0.034 0.000 0.943 210 S CB -0.508 62.802 63.200 0.183 0.000 0.786 210 S HN 0.529 nan 8.310 nan 0.000 0.508 211 H N -0.483 118.487 119.070 -0.167 0.000 2.996 211 H HA 0.548 5.114 4.556 0.017 0.000 0.368 211 H C -1.450 173.785 175.328 -0.155 0.000 1.185 211 H CA -0.886 55.070 56.048 -0.154 0.000 1.160 211 H CB 1.752 31.411 29.762 -0.171 0.000 1.820 211 H HN 0.132 nan 8.280 nan 0.000 0.547 212 I N 2.975 123.540 120.570 -0.008 0.000 2.468 212 I HA 0.228 4.408 4.170 0.016 0.000 0.284 212 I C -0.211 175.887 176.117 -0.032 0.000 1.038 212 I CA -0.930 60.353 61.300 -0.028 0.000 1.083 212 I CB 1.841 39.804 38.000 -0.061 0.000 1.223 212 I HN 0.229 nan 8.210 nan 0.000 0.443 213 V N 2.185 122.129 119.914 0.050 0.000 2.864 213 V HA 0.621 4.751 4.120 0.016 0.000 0.314 213 V C -0.900 175.347 176.094 0.254 0.000 1.073 213 V CA -0.718 61.606 62.300 0.041 0.000 0.956 213 V CB 2.381 34.219 31.823 0.025 0.000 1.023 213 V HN 0.326 nan 8.190 nan 0.000 0.435 214 F N 2.452 122.421 119.950 0.032 0.000 2.404 214 F HA 0.546 5.083 4.527 0.015 0.000 0.345 214 F C 0.994 176.827 175.800 0.054 0.000 1.110 214 F CA -0.859 57.168 58.000 0.045 0.000 1.130 214 F CB 0.413 39.415 39.000 0.002 0.000 1.129 214 F HN 0.839 nan 8.300 nan 0.000 0.500 215 N N 1.833 120.704 118.700 0.284 0.000 2.727 215 N HA -0.179 4.571 4.740 0.016 0.000 0.249 215 N C 0.955 176.476 175.510 0.018 0.000 1.048 215 N CA 1.306 54.433 53.050 0.129 0.000 0.714 215 N CB -1.207 37.334 38.487 0.091 0.000 0.959 215 N HN 1.060 nan 8.380 nan 0.000 0.544 216 G N -1.549 107.217 108.800 -0.056 0.000 2.241 216 G HA2 -0.337 3.633 3.960 0.016 0.000 0.244 216 G HA3 -0.337 3.633 3.960 0.016 0.000 0.244 216 G C -0.061 174.773 174.900 -0.110 0.000 0.998 216 G CA 0.866 45.870 45.100 -0.161 0.000 0.621 216 G HN 0.974 nan 8.290 nan 0.000 0.519 217 K N -1.312 119.056 120.400 -0.054 0.000 2.625 217 K HA 0.639 4.969 4.320 0.016 0.000 0.284 217 K C -0.512 176.057 176.600 -0.051 0.000 0.984 217 K CA -0.882 55.363 56.287 -0.070 0.000 0.865 217 K CB 1.353 33.809 32.500 -0.073 0.000 1.468 217 K HN 0.419 nan 8.250 nan 0.000 0.407 218 V N 1.870 121.749 119.914 -0.058 0.000 2.557 218 V HA 0.208 4.338 4.120 0.016 0.000 0.301 218 V C 1.473 177.527 176.094 -0.065 0.000 1.026 218 V CA 1.750 64.012 62.300 -0.063 0.000 1.137 218 V CB 0.077 31.881 31.823 -0.031 0.000 0.917 218 V HN 1.085 nan 8.190 nan 0.000 0.484 219 G N 3.988 112.729 108.800 -0.098 0.000 2.153 219 G HA2 -0.240 3.730 3.960 0.016 0.000 0.252 219 G HA3 -0.240 3.730 3.960 0.016 0.000 0.252 219 G C 0.990 175.858 174.900 -0.054 0.000 0.994 219 G CA 0.499 45.542 45.100 -0.095 0.000 0.698 219 G HN 1.414 nan 8.290 nan 0.000 0.521 220 A N -0.597 122.208 122.820 -0.026 0.000 1.948 220 A HA 0.189 4.519 4.320 0.016 0.000 0.220 220 A C 1.799 179.390 177.584 0.012 0.000 1.177 220 A CA 1.640 53.679 52.037 0.003 0.000 0.636 220 A CB -0.135 18.882 19.000 0.029 0.000 0.815 220 A HN 0.991 nan 8.150 nan 0.000 0.449 221 L N 1.101 122.336 121.223 0.019 0.000 3.048 221 L HA 0.244 4.593 4.340 0.016 0.000 0.234 221 L C 0.148 177.011 176.870 -0.012 0.000 1.318 221 L CA -0.085 54.768 54.840 0.021 0.000 1.109 221 L CB -0.203 41.906 42.059 0.083 0.000 1.480 221 L HN 0.465 nan 8.230 nan 0.000 0.495 222 T N -4.221 110.322 114.554 -0.017 0.000 2.883 222 T HA 0.795 5.155 4.350 0.016 0.000 0.296 222 T C 0.511 175.258 174.700 0.077 0.000 1.117 222 T CA 0.022 62.135 62.100 0.022 0.000 1.006 222 T CB 2.592 71.404 68.868 -0.093 0.000 1.191 222 T HN 0.361 nan 8.240 nan 0.000 0.508 223 G N 1.337 110.219 108.800 0.136 0.000 2.561 223 G HA2 -0.054 3.916 3.960 0.016 0.000 0.289 223 G HA3 -0.054 3.916 3.960 0.016 0.000 0.289 223 G C 1.269 176.209 174.900 0.066 0.000 1.169 223 G CA 1.090 46.244 45.100 0.089 0.000 0.980 223 G HN 1.920 nan 8.290 nan 0.000 0.550 224 A N -0.249 122.599 122.820 0.046 0.000 2.070 224 A HA 0.058 4.388 4.320 0.016 0.000 0.220 224 A C 1.838 179.444 177.584 0.037 0.000 1.159 224 A CA 2.150 54.210 52.037 0.039 0.000 0.656 224 A CB -0.319 18.699 19.000 0.031 0.000 0.800 224 A HN 0.616 nan 8.150 nan 0.000 0.453 225 N N 0.084 118.804 118.700 0.035 0.000 2.235 225 N HA 0.253 5.003 4.740 0.016 0.000 0.209 225 N C 0.356 175.876 175.510 0.016 0.000 1.122 225 N CA 0.589 53.654 53.050 0.024 0.000 0.845 225 N CB 0.193 38.691 38.487 0.019 0.000 1.004 225 N HN 0.441 nan 8.380 nan 0.000 0.499 226 A N 0.972 123.814 122.820 0.038 0.000 2.483 226 A HA 0.238 4.568 4.320 0.016 0.000 0.238 226 A C 0.730 178.292 177.584 -0.038 0.000 1.070 226 A CA -0.177 51.885 52.037 0.042 0.000 0.770 226 A CB 0.253 19.314 19.000 0.101 0.000 1.008 226 A HN 0.251 nan 8.150 nan 0.000 0.497 227 L N 1.267 122.413 121.223 -0.130 0.000 2.467 227 L HA 0.362 4.711 4.340 0.016 0.000 0.270 227 L C 1.003 177.793 176.870 -0.133 0.000 1.205 227 L CA 0.151 54.781 54.840 -0.349 0.000 0.828 227 L CB 0.381 42.053 42.059 -0.646 0.000 1.101 227 L HN 0.931 nan 8.230 nan 0.000 0.479 228 T N -0.815 113.725 114.554 -0.022 0.000 2.906 228 T HA 0.885 5.245 4.350 0.016 0.000 0.295 228 T C -0.624 174.138 174.700 0.104 0.000 1.061 228 T CA -0.526 61.602 62.100 0.047 0.000 1.000 228 T CB 2.427 71.341 68.868 0.075 0.000 1.103 228 T HN 0.900 nan 8.240 nan 0.000 0.486 229 A N 1.373 124.170 122.820 -0.039 0.000 2.511 229 A HA 0.827 5.156 4.320 0.016 0.000 0.293 229 A C -1.726 175.795 177.584 -0.105 0.000 1.098 229 A CA -1.184 50.819 52.037 -0.056 0.000 0.643 229 A CB 1.143 20.075 19.000 -0.114 0.000 1.302 229 A HN 0.895 nan 8.150 nan 0.000 0.446 230 K N -0.080 120.295 120.400 -0.041 0.000 2.443 230 K HA 0.626 4.956 4.320 0.016 0.000 0.251 230 K C -1.037 175.597 176.600 0.056 0.000 0.972 230 K CA -0.932 55.355 56.287 0.000 0.000 0.833 230 K CB 2.378 34.900 32.500 0.037 0.000 1.317 230 K HN 0.418 nan 8.250 nan 0.000 0.441 231 V N 1.747 121.708 119.914 0.079 0.000 2.617 231 V HA 0.102 4.232 4.120 0.016 0.000 0.304 231 V C 1.335 177.484 176.094 0.092 0.000 1.040 231 V CA 1.956 64.327 62.300 0.119 0.000 1.149 231 V CB 0.312 32.195 31.823 0.101 0.000 0.914 231 V HN 1.154 nan 8.190 nan 0.000 0.487 232 G N 3.583 112.435 108.800 0.087 0.000 2.232 232 G HA2 -0.215 3.755 3.960 0.016 0.000 0.226 232 G HA3 -0.215 3.755 3.960 0.016 0.000 0.226 232 G C 0.204 175.146 174.900 0.070 0.000 0.996 232 G CA 0.230 45.364 45.100 0.056 0.000 0.626 232 G HN 0.726 nan 8.290 nan 0.000 0.509 233 E N 1.140 121.405 120.200 0.108 0.000 2.301 233 E HA 0.553 4.913 4.350 0.016 0.000 0.275 233 E C -0.452 176.212 176.600 0.107 0.000 1.030 233 E CA -0.122 56.352 56.400 0.123 0.000 0.852 233 E CB 0.628 30.414 29.700 0.143 0.000 1.060 233 E HN 0.107 nan 8.360 nan 0.000 0.401 234 T N 3.446 118.029 114.554 0.048 0.000 2.771 234 T HA 0.348 4.708 4.350 0.016 0.000 0.281 234 T C -0.476 174.258 174.700 0.056 0.000 0.982 234 T CA -0.725 61.354 62.100 -0.036 0.000 0.978 234 T CB 0.940 69.682 68.868 -0.209 0.000 0.930 234 T HN 0.376 nan 8.240 nan 0.000 0.447 235 V N 2.289 122.254 119.914 0.084 0.000 2.667 235 V HA 0.811 4.941 4.120 0.016 0.000 0.308 235 V C -0.599 175.521 176.094 0.043 0.000 1.048 235 V CA -1.230 61.138 62.300 0.115 0.000 0.928 235 V CB 1.532 33.506 31.823 0.252 0.000 1.004 235 V HN 0.674 nan 8.190 nan 0.000 0.444 236 L N 4.986 126.169 121.223 -0.066 0.000 2.287 236 L HA 0.602 4.952 4.340 0.016 0.000 0.287 236 L C -0.655 176.165 176.870 -0.084 0.000 1.022 236 L CA -0.187 54.536 54.840 -0.196 0.000 0.814 236 L CB 0.941 42.571 42.059 -0.715 0.000 1.217 236 L HN 0.739 nan 8.230 nan 0.000 0.420 237 L N 7.068 128.291 121.223 -0.000 0.000 2.277 237 L HA 0.462 4.811 4.340 0.016 0.000 0.284 237 L C -0.408 176.516 176.870 0.089 0.000 1.028 237 L CA -0.354 54.503 54.840 0.029 0.000 0.835 237 L CB 0.927 42.980 42.059 -0.011 0.000 1.215 237 L HN 0.558 nan 8.230 nan 0.000 0.425 238 I N 2.480 123.078 120.570 0.047 0.000 2.371 238 I HA 0.190 4.370 4.170 0.016 0.000 0.290 238 I C -0.188 175.980 176.117 0.085 0.000 1.028 238 I CA -0.148 61.188 61.300 0.060 0.000 1.345 238 I CB 0.779 38.776 38.000 -0.006 0.000 1.407 238 I HN 0.530 nan 8.210 nan 0.000 0.501 239 H N 4.597 123.696 119.070 0.049 0.000 2.727 239 H HA 0.446 5.012 4.556 0.017 0.000 0.330 239 H C -0.670 174.623 175.328 -0.058 0.000 0.986 239 H CA -0.481 55.574 56.048 0.011 0.000 1.251 239 H CB 1.160 30.991 29.762 0.116 0.000 1.493 239 H HN 0.649 nan 8.280 nan 0.000 0.515 240 S N 4.481 120.128 115.700 -0.090 0.000 2.537 240 S HA 0.447 4.927 4.470 0.016 0.000 0.301 240 S C -0.667 173.838 174.600 -0.159 0.000 1.092 240 S CA -0.963 57.169 58.200 -0.113 0.000 1.048 240 S CB 2.236 65.319 63.200 -0.195 0.000 1.053 240 S HN 0.624 nan 8.310 nan 0.000 0.501 241 Q N 0.872 120.582 119.800 -0.150 0.000 2.483 241 Q HA 0.481 4.831 4.340 0.016 0.000 0.245 241 Q C -0.084 175.807 176.000 -0.182 0.000 0.902 241 Q CA -0.382 55.304 55.803 -0.196 0.000 0.767 241 Q CB 1.464 30.137 28.738 -0.108 0.000 1.341 241 Q HN 0.956 nan 8.270 nan 0.000 0.453 242 A N 3.065 125.742 122.820 -0.239 0.000 2.208 242 A HA 0.006 4.336 4.320 0.016 0.000 0.209 242 A C 1.173 178.670 177.584 -0.145 0.000 1.161 242 A CA 1.266 53.192 52.037 -0.184 0.000 0.782 242 A CB 0.150 19.016 19.000 -0.224 0.000 0.816 242 A HN 0.598 nan 8.150 nan 0.000 0.477 243 N N -1.451 117.185 118.700 -0.106 0.000 2.266 243 N HA 0.137 4.887 4.740 0.016 0.000 0.217 243 N C 0.187 175.690 175.510 -0.011 0.000 1.211 243 N CA 0.035 53.059 53.050 -0.045 0.000 0.881 243 N CB 0.510 39.004 38.487 0.012 0.000 1.153 243 N HN 0.347 nan 8.380 nan 0.000 0.489 244 R N 0.156 120.639 120.500 -0.028 0.000 2.668 244 R HA 0.244 4.594 4.340 0.016 0.000 0.272 244 R C -1.518 174.745 176.300 -0.063 0.000 1.019 244 R CA -0.623 55.473 56.100 -0.006 0.000 0.894 244 R CB 0.957 31.284 30.300 0.045 0.000 1.228 244 R HN 0.007 nan 8.270 nan 0.000 0.460 245 D N 1.178 121.538 120.400 -0.067 0.000 2.400 245 D HA 0.144 4.793 4.640 0.016 0.000 0.238 245 D C -0.176 176.013 176.300 -0.185 0.000 1.157 245 D CA 0.685 54.557 54.000 -0.214 0.000 0.889 245 D CB 1.551 42.300 40.800 -0.086 0.000 1.199 245 D HN 0.446 nan 8.370 nan 0.000 0.436 246 T N -0.601 113.752 114.554 -0.335 0.000 2.843 246 T HA 0.552 4.912 4.350 0.016 0.000 0.302 246 T C -1.536 173.026 174.700 -0.230 0.000 1.232 246 T CA -1.008 60.975 62.100 -0.195 0.000 1.009 246 T CB 1.109 69.896 68.868 -0.136 0.000 1.254 246 T HN 0.508 nan 8.240 nan 0.000 0.504 247 R N 2.149 122.556 120.500 -0.155 0.000 2.607 247 R HA 0.425 4.774 4.340 0.016 0.000 0.278 247 R C -3.207 172.875 176.300 -0.363 0.000 1.637 247 R CA -1.860 54.157 56.100 -0.137 0.000 1.325 247 R CB 0.850 31.193 30.300 0.070 0.000 1.211 247 R HN 0.317 nan 8.270 nan 0.000 0.565 248 P HA 0.065 nan 4.420 nan 0.000 0.269 248 P C -1.071 175.523 177.300 -1.177 0.000 1.209 248 P CA 0.093 62.583 63.100 -1.016 0.000 0.776 248 P CB 0.497 31.482 31.700 -1.192 0.000 0.876 249 H N 1.363 119.902 119.070 -0.884 0.000 3.029 249 H HA 0.558 5.124 4.556 0.017 0.000 0.358 249 H C -1.866 173.350 175.328 -0.187 0.000 1.129 249 H CA -0.867 54.862 56.048 -0.532 0.000 1.230 249 H CB 0.880 30.541 29.762 -0.167 0.000 1.827 249 H HN 0.186 nan 8.280 nan 0.000 0.530 250 L N 6.395 127.361 121.223 -0.429 0.000 2.276 250 L HA 0.434 4.783 4.340 0.016 0.000 0.286 250 L C -0.953 175.793 176.870 -0.207 0.000 1.024 250 L CA -0.309 54.493 54.840 -0.064 0.000 0.826 250 L CB 0.326 42.370 42.059 -0.026 0.000 1.211 250 L HN 0.627 nan 8.230 nan 0.000 0.422 251 I N 6.325 126.990 120.570 0.158 0.000 2.505 251 I HA 0.252 4.432 4.170 0.016 0.000 0.287 251 I C 1.411 177.638 176.117 0.183 0.000 1.104 251 I CA 0.754 62.198 61.300 0.240 0.000 1.387 251 I CB 0.110 38.278 38.000 0.280 0.000 1.404 251 I HN 0.922 nan 8.210 nan 0.000 0.528 252 G N 4.214 113.072 108.800 0.097 0.000 2.195 252 G HA2 -0.165 3.805 3.960 0.016 0.000 0.246 252 G HA3 -0.165 3.805 3.960 0.016 0.000 0.246 252 G C 0.301 175.307 174.900 0.176 0.000 0.984 252 G CA -0.155 44.993 45.100 0.081 0.000 0.633 252 G HN 1.004 nan 8.290 nan 0.000 0.525 253 G N -1.538 107.239 108.800 -0.039 0.000 3.222 253 G HA2 0.768 4.738 3.960 0.016 0.000 0.263 253 G HA3 0.768 4.738 3.960 0.016 0.000 0.263 253 G C -0.960 173.420 174.900 -0.867 0.000 1.312 253 G CA -0.219 44.654 45.100 -0.379 0.000 0.934 253 G HN 0.566 nan 8.290 nan 0.000 0.577 254 H N -2.477 116.210 119.070 -0.639 0.000 2.942 254 H HA 0.569 5.135 4.556 0.017 0.000 0.316 254 H C 0.022 175.215 175.328 -0.225 0.000 1.323 254 H CA -0.091 55.818 56.048 -0.231 0.000 1.144 254 H CB 1.862 31.594 29.762 -0.050 0.000 1.866 254 H HN 0.777 nan 8.280 nan 0.000 0.545 255 G N 0.285 109.097 108.800 0.019 0.000 2.607 255 G HA2 0.123 4.093 3.960 0.016 0.000 0.332 255 G HA3 0.123 4.093 3.960 0.016 0.000 0.332 255 G C -0.216 174.541 174.900 -0.239 0.000 1.046 255 G CA -0.347 44.517 45.100 -0.393 0.000 1.099 255 G HN 0.556 nan 8.290 nan 0.000 0.451 256 D N 1.994 122.319 120.400 -0.124 0.000 2.097 256 D HA -0.053 4.597 4.640 0.016 0.000 0.195 256 D C -0.018 175.910 176.300 -0.619 0.000 0.989 256 D CA 1.234 55.057 54.000 -0.295 0.000 0.827 256 D CB 0.228 40.913 40.800 -0.192 0.000 0.966 256 D HN 0.566 nan 8.370 nan 0.000 0.456 257 W N -0.351 120.807 121.300 -0.238 0.000 2.900 257 W HA 0.488 5.158 4.660 0.016 0.000 0.336 257 W C -1.183 175.026 176.519 -0.516 0.000 1.064 257 W CA -0.727 56.378 57.345 -0.400 0.000 1.237 257 W CB 1.736 30.949 29.460 -0.412 0.000 1.391 257 W HN -0.452 nan 8.180 nan 0.000 0.468 258 V N 2.770 122.465 119.914 -0.365 0.000 2.638 258 V HA 0.397 4.527 4.120 0.016 0.000 0.306 258 V C -0.850 175.047 176.094 -0.328 0.000 1.052 258 V CA -0.950 61.126 62.300 -0.373 0.000 0.885 258 V CB 1.958 33.462 31.823 -0.531 0.000 0.999 258 V HN 0.550 nan 8.190 nan 0.000 0.424 259 W N 4.054 125.351 121.300 -0.005 0.000 2.243 259 W HA 0.298 4.968 4.660 0.016 0.000 0.331 259 W C 1.225 177.741 176.519 -0.006 0.000 0.895 259 W CA -0.365 56.997 57.345 0.030 0.000 1.580 259 W CB 0.906 30.415 29.460 0.083 0.000 1.568 259 W HN 0.973 nan 8.180 nan 0.000 0.372 260 E N -0.270 120.027 120.200 0.162 0.000 2.150 260 E HA -0.179 4.181 4.350 0.016 0.000 0.193 260 E C 1.591 178.276 176.600 0.140 0.000 0.985 260 E CA 1.830 58.343 56.400 0.188 0.000 0.814 260 E CB -0.196 29.656 29.700 0.252 0.000 0.752 260 E HN 0.166 nan 8.360 nan 0.000 0.466 261 T N -3.030 111.590 114.554 0.110 0.000 3.129 261 T HA 0.306 4.666 4.350 0.016 0.000 0.251 261 T C 1.489 176.157 174.700 -0.053 0.000 1.117 261 T CA 0.170 62.295 62.100 0.043 0.000 1.034 261 T CB 0.272 69.170 68.868 0.049 0.000 0.968 261 T HN 0.447 nan 8.240 nan 0.000 0.526 262 G N 1.828 110.603 108.800 -0.042 0.000 2.176 262 G HA2 -0.214 3.756 3.960 0.016 0.000 0.252 262 G HA3 -0.214 3.756 3.960 0.016 0.000 0.252 262 G C -0.210 174.330 174.900 -0.601 0.000 1.024 262 G CA -0.117 44.826 45.100 -0.262 0.000 0.755 262 G HN 0.556 nan 8.290 nan 0.000 0.507 263 K N -0.134 120.049 120.400 -0.361 0.000 2.483 263 K HA 0.490 4.820 4.320 0.016 0.000 0.256 263 K C 0.392 176.876 176.600 -0.193 0.000 0.961 263 K CA -1.146 54.896 56.287 -0.409 0.000 0.873 263 K CB 0.807 33.183 32.500 -0.206 0.000 1.107 263 K HN -0.018 nan 8.250 nan 0.000 0.432 264 F N 0.850 120.633 119.950 -0.278 0.000 2.604 264 F HA -0.044 4.493 4.527 0.016 0.000 0.298 264 F C 1.970 177.742 175.800 -0.046 0.000 1.131 264 F CA 0.390 58.157 58.000 -0.387 0.000 1.457 264 F CB -0.633 38.064 39.000 -0.505 0.000 1.095 264 F HN 0.620 nan 8.300 nan 0.000 0.574 265 A N -0.718 122.203 122.820 0.168 0.000 2.119 265 A HA -0.029 4.301 4.320 0.016 0.000 0.216 265 A C 1.156 178.842 177.584 0.171 0.000 1.152 265 A CA 0.292 52.417 52.037 0.147 0.000 0.708 265 A CB -0.571 18.491 19.000 0.102 0.000 0.805 265 A HN 0.162 nan 8.150 nan 0.000 0.460 266 N N 1.252 120.085 118.700 0.222 0.000 2.530 266 N HA 0.299 5.048 4.740 0.016 0.000 0.277 266 N C -2.906 172.772 175.510 0.281 0.000 1.168 266 N CA -1.305 51.874 53.050 0.215 0.000 0.979 266 N CB 0.459 39.065 38.487 0.199 0.000 1.141 266 N HN 0.149 nan 8.380 nan 0.000 0.459 267 P HA 0.189 nan 4.420 nan 0.000 0.271 267 P C -2.477 174.755 177.300 -0.113 0.000 1.216 267 P CA -0.884 62.234 63.100 0.030 0.000 0.776 267 P CB 0.035 31.733 31.700 -0.003 0.000 0.881 268 P HA 0.201 nan 4.420 nan 0.000 0.276 268 P C -0.464 176.758 177.300 -0.130 0.000 1.252 268 P CA -0.203 62.486 63.100 -0.686 0.000 0.802 268 P CB 0.975 31.840 31.700 -1.392 0.000 1.035 269 Q N 0.420 120.159 119.800 -0.101 0.000 2.214 269 Q HA 0.377 4.727 4.340 0.016 0.000 0.251 269 Q C 0.326 176.264 176.000 -0.103 0.000 0.936 269 Q CA -0.670 55.125 55.803 -0.014 0.000 0.894 269 Q CB 1.734 30.444 28.738 -0.048 0.000 1.252 269 Q HN 0.466 nan 8.270 nan 0.000 0.448 270 R N 0.229 120.559 120.500 -0.282 0.000 2.828 270 R HA 0.414 4.764 4.340 0.016 0.000 0.264 270 R C -0.726 175.342 176.300 -0.388 0.000 1.022 270 R CA -0.707 55.000 56.100 -0.655 0.000 1.021 270 R CB 0.910 30.482 30.300 -1.213 0.000 1.163 270 R HN 0.505 nan 8.270 nan 0.000 0.494 271 D N 0.051 120.213 120.400 -0.398 0.000 2.945 271 D HA -0.148 4.502 4.640 0.016 0.000 0.225 271 D C -0.372 175.888 176.300 -0.067 0.000 1.158 271 D CA 0.907 54.759 54.000 -0.248 0.000 0.805 271 D CB -0.996 39.652 40.800 -0.254 0.000 1.098 271 D HN 0.447 nan 8.370 nan 0.000 0.426 272 L N 0.874 122.082 121.223 -0.026 0.000 2.426 272 L HA 0.057 4.407 4.340 0.016 0.000 0.271 272 L C 2.220 179.271 176.870 0.301 0.000 1.169 272 L CA 0.140 55.060 54.840 0.132 0.000 0.836 272 L CB 0.546 42.698 42.059 0.154 0.000 1.112 272 L HN 0.115 nan 8.230 nan 0.000 0.465 273 E N 0.734 121.106 120.200 0.286 0.000 2.075 273 E HA 0.025 4.385 4.350 0.016 0.000 0.190 273 E C -0.141 176.649 176.600 0.316 0.000 0.969 273 E CA 0.510 57.074 56.400 0.273 0.000 0.815 273 E CB 0.240 30.072 29.700 0.221 0.000 0.776 273 E HN 0.582 nan 8.360 nan 0.000 0.457 274 T N 0.775 115.506 114.554 0.295 0.000 2.952 274 T HA 0.432 4.792 4.350 0.016 0.000 0.305 274 T C -1.530 173.332 174.700 0.271 0.000 1.064 274 T CA -0.886 61.297 62.100 0.137 0.000 1.008 274 T CB 1.126 69.995 68.868 0.003 0.000 1.078 274 T HN 0.370 nan 8.240 nan 0.000 0.459 275 W N 1.703 123.050 121.300 0.079 0.000 2.869 275 W HA 0.882 5.551 4.660 0.015 0.000 0.345 275 W C -1.504 175.111 176.519 0.160 0.000 1.191 275 W CA -1.415 55.987 57.345 0.094 0.000 1.104 275 W CB 0.679 30.181 29.460 0.071 0.000 1.471 275 W HN 0.495 nan 8.180 nan 0.000 0.612 276 F N 2.482 122.544 119.950 0.187 0.000 2.539 276 F HA 0.540 5.077 4.527 0.017 0.000 0.318 276 F C -1.094 174.750 175.800 0.073 0.000 1.135 276 F CA -1.916 56.115 58.000 0.052 0.000 0.915 276 F CB 1.027 40.054 39.000 0.045 0.000 1.176 276 F HN 0.136 nan 8.300 nan 0.000 0.440 277 I N 6.249 126.547 120.570 -0.453 0.000 2.328 277 I HA 0.346 4.526 4.170 0.016 0.000 0.287 277 I C 0.146 175.888 176.117 -0.625 0.000 1.012 277 I CA -0.587 60.499 61.300 -0.357 0.000 1.195 277 I CB 1.102 38.973 38.000 -0.215 0.000 1.350 277 I HN 0.545 nan 8.210 nan 0.000 0.464 278 R N 3.333 123.576 120.500 -0.428 0.000 2.537 278 R HA 0.301 4.651 4.340 0.016 0.000 0.280 278 R C 0.862 177.046 176.300 -0.193 0.000 1.058 278 R CA -0.137 55.769 56.100 -0.323 0.000 1.057 278 R CB 0.392 30.654 30.300 -0.064 0.000 0.973 278 R HN 0.811 nan 8.270 nan 0.000 0.438 279 G N 0.666 109.376 108.800 -0.149 0.000 2.265 279 G HA2 0.294 4.264 3.960 0.016 0.000 0.240 279 G HA3 0.294 4.264 3.960 0.016 0.000 0.240 279 G C 0.833 175.718 174.900 -0.025 0.000 1.270 279 G CA 0.248 45.301 45.100 -0.078 0.000 0.901 279 G HN 0.823 nan 8.290 nan 0.000 0.507 280 G N 0.147 108.941 108.800 -0.011 0.000 2.130 280 G HA2 0.126 4.096 3.960 0.016 0.000 0.216 280 G HA3 0.126 4.096 3.960 0.016 0.000 0.216 280 G C 0.350 175.344 174.900 0.156 0.000 0.999 280 G CA 0.738 45.901 45.100 0.103 0.000 0.686 280 G HN 2.210 nan 8.290 nan 0.000 0.515 281 S N -1.696 114.025 115.700 0.035 0.000 2.625 281 S HA 0.973 5.453 4.470 0.016 0.000 0.271 281 S C -0.440 174.136 174.600 -0.039 0.000 1.161 281 S CA 0.221 58.438 58.200 0.029 0.000 0.820 281 S CB 2.027 65.227 63.200 -0.000 0.000 1.137 281 S HN 2.006 nan 8.310 nan 0.000 0.470 282 A N -0.079 122.705 122.820 -0.060 0.000 2.401 282 A HA 0.989 5.319 4.320 0.016 0.000 0.310 282 A C 0.134 177.676 177.584 -0.070 0.000 1.075 282 A CA -0.397 51.603 52.037 -0.061 0.000 0.746 282 A CB 1.283 20.231 19.000 -0.086 0.000 1.277 282 A HN 1.747 nan 8.150 nan 0.000 0.425 283 G N -0.826 107.987 108.800 0.021 0.000 2.733 283 G HA2 0.865 4.835 3.960 0.016 0.000 0.288 283 G HA3 0.865 4.835 3.960 0.016 0.000 0.288 283 G C -0.882 174.102 174.900 0.139 0.000 1.373 283 G CA -0.097 45.041 45.100 0.064 0.000 0.895 283 G HN 1.857 nan 8.290 nan 0.000 0.479 284 A N -1.189 121.749 122.820 0.197 0.000 2.520 284 A HA 0.951 5.280 4.320 0.016 0.000 0.298 284 A C -0.515 177.213 177.584 0.240 0.000 1.051 284 A CA 0.032 52.208 52.037 0.231 0.000 0.690 284 A CB 1.604 20.761 19.000 0.262 0.000 1.281 284 A HN 2.216 nan 8.150 nan 0.000 0.402 285 A N 1.534 124.422 122.820 0.113 0.000 2.414 285 A HA 0.796 5.126 4.320 0.016 0.000 0.306 285 A C -1.105 176.498 177.584 0.032 0.000 1.054 285 A CA -0.429 51.560 52.037 -0.080 0.000 0.724 285 A CB 0.995 19.713 19.000 -0.470 0.000 1.267 285 A HN 0.872 nan 8.150 nan 0.000 0.418 286 L N 1.615 122.870 121.223 0.053 0.000 2.325 286 L HA 0.619 4.969 4.340 0.016 0.000 0.278 286 L C -0.999 175.905 176.870 0.057 0.000 1.023 286 L CA -0.665 54.224 54.840 0.081 0.000 0.811 286 L CB 1.633 43.795 42.059 0.173 0.000 1.249 286 L HN 0.777 nan 8.230 nan 0.000 0.431 287 Y N 0.938 121.150 120.300 -0.147 0.000 2.479 287 Y HA 0.399 4.959 4.550 0.016 0.000 0.338 287 Y C -0.791 174.927 175.900 -0.304 0.000 1.055 287 Y CA -0.858 57.082 58.100 -0.266 0.000 1.023 287 Y CB 2.170 40.389 38.460 -0.402 0.000 1.287 287 Y HN 0.445 nan 8.280 nan 0.000 0.447 288 T N 7.286 121.303 114.554 -0.895 0.000 2.756 288 T HA 0.382 4.742 4.350 0.016 0.000 0.290 288 T C -0.687 173.428 174.700 -0.975 0.000 0.985 288 T CA -0.260 61.444 62.100 -0.660 0.000 0.955 288 T CB -0.299 68.356 68.868 -0.355 0.000 0.930 288 T HN 0.355 nan 8.240 nan 0.000 0.451 289 F N 2.607 122.283 119.950 -0.457 0.000 2.529 289 F HA 0.202 4.740 4.527 0.019 0.000 0.365 289 F C 1.650 177.365 175.800 -0.141 0.000 1.102 289 F CA 0.162 58.008 58.000 -0.257 0.000 1.271 289 F CB 0.737 39.700 39.000 -0.063 0.000 1.120 289 F HN 0.501 nan 8.300 nan 0.000 0.579 290 K N 0.979 121.459 120.400 0.133 0.000 2.450 290 K HA 0.168 4.498 4.320 0.016 0.000 0.206 290 K C -0.200 176.451 176.600 0.086 0.000 1.148 290 K CA 0.009 56.335 56.287 0.065 0.000 1.014 290 K CB 0.703 33.203 32.500 -0.000 0.000 0.966 290 K HN 0.488 nan 8.250 nan 0.000 0.566 291 Q N 0.861 120.806 119.800 0.241 0.000 2.372 291 Q HA 0.367 4.717 4.340 0.016 0.000 0.273 291 Q C -2.752 173.482 176.000 0.390 0.000 1.078 291 Q CA -2.055 53.857 55.803 0.182 0.000 0.806 291 Q CB 2.477 31.250 28.738 0.059 0.000 1.332 291 Q HN -0.044 nan 8.270 nan 0.000 0.435 292 P HA 0.591 nan 4.420 nan 0.000 0.278 292 P C -0.080 177.424 177.300 0.340 0.000 1.266 292 P CA 0.182 63.471 63.100 0.315 0.000 0.807 292 P CB 1.354 33.207 31.700 0.255 0.000 1.094 293 G N -1.292 107.650 108.800 0.237 0.000 2.331 293 G HA2 0.058 4.028 3.960 0.016 0.000 0.402 293 G HA3 0.058 4.028 3.960 0.016 0.000 0.402 293 G C -1.654 173.329 174.900 0.138 0.000 1.275 293 G CA -0.630 44.550 45.100 0.134 0.000 1.003 293 G HN 0.422 nan 8.290 nan 0.000 0.500 294 V N 1.065 120.998 119.914 0.032 0.000 2.394 294 V HA 0.628 4.758 4.120 0.016 0.000 0.282 294 V C -0.484 175.640 176.094 0.051 0.000 1.031 294 V CA -0.492 61.840 62.300 0.053 0.000 0.881 294 V CB 0.769 32.547 31.823 -0.075 0.000 0.982 294 V HN 0.594 nan 8.190 nan 0.000 0.451 295 Y N 2.254 122.610 120.300 0.093 0.000 2.496 295 Y HA 0.767 5.327 4.550 0.016 0.000 0.331 295 Y C 0.488 176.518 175.900 0.217 0.000 1.140 295 Y CA -0.808 57.397 58.100 0.175 0.000 1.166 295 Y CB 1.697 40.316 38.460 0.265 0.000 1.249 295 Y HN 0.678 nan 8.280 nan 0.000 0.479 296 A N 1.464 124.522 122.820 0.397 0.000 2.337 296 A HA 0.612 4.942 4.320 0.016 0.000 0.329 296 A C -2.164 175.652 177.584 0.387 0.000 1.146 296 A CA -0.593 51.682 52.037 0.397 0.000 0.800 296 A CB 0.528 19.708 19.000 0.301 0.000 1.220 296 A HN 0.670 nan 8.150 nan 0.000 0.472 297 Y N 3.570 124.008 120.300 0.229 0.000 2.338 297 Y HA 0.582 5.143 4.550 0.017 0.000 0.328 297 Y C -1.158 174.904 175.900 0.270 0.000 0.965 297 Y CA -1.306 56.923 58.100 0.216 0.000 1.208 297 Y CB 1.108 39.699 38.460 0.217 0.000 1.132 297 Y HN 0.796 nan 8.280 nan 0.000 0.469 298 L N 2.818 123.899 121.223 -0.238 0.000 2.491 298 L HA 0.598 4.948 4.340 0.016 0.000 0.254 298 L C -1.193 175.536 176.870 -0.234 0.000 1.048 298 L CA -1.322 53.396 54.840 -0.203 0.000 0.855 298 L CB 1.161 43.031 42.059 -0.316 0.000 1.466 298 L HN 0.548 nan 8.230 nan 0.000 0.409 299 N N 0.453 119.051 118.700 -0.170 0.000 2.420 299 N HA 0.048 4.798 4.740 0.016 0.000 0.262 299 N C 0.024 175.448 175.510 -0.144 0.000 1.144 299 N CA 0.211 53.173 53.050 -0.146 0.000 0.952 299 N CB 0.181 38.613 38.487 -0.091 0.000 1.081 299 N HN 0.805 nan 8.380 nan 0.000 0.480 300 H N 3.326 122.287 119.070 -0.181 0.000 2.645 300 H HA 0.062 4.628 4.556 0.016 0.000 0.300 300 H C -0.348 174.919 175.328 -0.101 0.000 1.065 300 H CA -0.036 55.915 56.048 -0.162 0.000 1.173 300 H CB -0.215 29.410 29.762 -0.228 0.000 1.383 300 H HN 0.523 nan 8.280 nan 0.000 0.566 301 N N 1.574 120.285 118.700 0.019 0.000 2.415 301 N HA -0.018 4.732 4.740 0.016 0.000 0.250 301 N C 1.152 176.631 175.510 -0.052 0.000 1.127 301 N CA -0.150 52.907 53.050 0.011 0.000 0.945 301 N CB 0.368 38.860 38.487 0.009 0.000 1.196 301 N HN 0.379 nan 8.380 nan 0.000 0.499 302 L N 3.673 124.865 121.223 -0.051 0.000 2.191 302 L HA -0.126 4.224 4.340 0.016 0.000 0.212 302 L C 1.923 178.833 176.870 0.067 0.000 1.103 302 L CA 0.851 55.682 54.840 -0.014 0.000 0.769 302 L CB -0.127 41.940 42.059 0.014 0.000 0.908 302 L HN 0.571 nan 8.230 nan 0.000 0.438 303 I N -0.321 120.261 120.570 0.020 0.000 2.252 303 I HA -0.241 3.939 4.170 0.016 0.000 0.245 303 I C 2.423 178.526 176.117 -0.023 0.000 1.102 303 I CA 1.239 62.547 61.300 0.013 0.000 1.385 303 I CB -0.312 37.687 38.000 -0.003 0.000 1.064 303 I HN 0.246 nan 8.210 nan 0.000 0.414 304 E N 1.100 121.269 120.200 -0.052 0.000 2.085 304 E HA -0.231 4.129 4.350 0.016 0.000 0.194 304 E C 2.328 178.831 176.600 -0.162 0.000 0.994 304 E CA 1.414 57.760 56.400 -0.090 0.000 0.801 304 E CB -0.185 29.471 29.700 -0.075 0.000 0.743 304 E HN 0.547 nan 8.360 nan 0.000 0.453 305 A N 0.727 123.416 122.820 -0.218 0.000 1.832 305 A HA -0.107 4.223 4.320 0.016 0.000 0.214 305 A C 1.865 179.208 177.584 -0.402 0.000 1.204 305 A CA 1.101 52.889 52.037 -0.415 0.000 0.606 305 A CB -0.685 17.954 19.000 -0.601 0.000 0.849 305 A HN 0.153 nan 8.150 nan 0.000 0.445 306 F N -0.214 119.645 119.950 -0.153 0.000 2.335 306 F HA 0.046 4.583 4.527 0.017 0.000 0.296 306 F C 2.533 178.271 175.800 -0.103 0.000 1.091 306 F CA 1.141 59.069 58.000 -0.121 0.000 1.399 306 F CB 0.037 38.976 39.000 -0.101 0.000 1.067 306 F HN 0.147 nan 8.300 nan 0.000 0.520 307 E N 0.072 120.312 120.200 0.067 0.000 2.102 307 E HA 0.072 4.432 4.350 0.016 0.000 0.190 307 E C 2.183 178.751 176.600 -0.054 0.000 0.971 307 E CA 0.843 57.246 56.400 0.005 0.000 0.821 307 E CB -0.141 29.554 29.700 -0.008 0.000 0.777 307 E HN 0.365 nan 8.360 nan 0.000 0.460 308 L N -1.242 119.931 121.223 -0.085 0.000 2.554 308 L HA 0.280 4.630 4.340 0.016 0.000 0.225 308 L C 1.435 178.236 176.870 -0.115 0.000 1.104 308 L CA 0.596 55.366 54.840 -0.117 0.000 0.866 308 L CB 0.411 42.402 42.059 -0.113 0.000 1.047 308 L HN 0.247 nan 8.230 nan 0.000 0.468 309 G N -0.039 108.663 108.800 -0.162 0.000 2.296 309 G HA2 -0.181 3.789 3.960 0.016 0.000 0.188 309 G HA3 -0.181 3.789 3.960 0.016 0.000 0.188 309 G C 0.497 175.159 174.900 -0.397 0.000 1.000 309 G CA -0.160 44.816 45.100 -0.207 0.000 0.672 309 G HN 0.278 nan 8.290 nan 0.000 0.483 310 A N 0.470 122.996 122.820 -0.489 0.000 3.063 310 A HA 0.855 5.185 4.320 0.016 0.000 0.263 310 A C 0.661 177.510 177.584 -1.224 0.000 1.736 310 A CA 1.330 52.834 52.037 -0.888 0.000 1.408 310 A CB -0.883 17.843 19.000 -0.458 0.000 1.108 310 A HN 2.087 nan 8.150 nan 0.000 0.621 311 A N 0.246 122.328 122.820 -1.231 0.000 2.566 311 A HA 0.809 5.139 4.320 0.016 0.000 0.297 311 A C -0.078 177.260 177.584 -0.409 0.000 1.059 311 A CA 0.082 51.676 52.037 -0.739 0.000 0.691 311 A CB 0.964 19.583 19.000 -0.635 0.000 1.282 311 A HN 1.507 nan 8.150 nan 0.000 0.401 312 G N -0.211 108.586 108.800 -0.004 0.000 2.798 312 G HA2 0.707 4.676 3.960 0.016 0.000 0.286 312 G HA3 0.707 4.676 3.960 0.016 0.000 0.286 312 G C -1.309 173.632 174.900 0.069 0.000 1.389 312 G CA -0.549 44.585 45.100 0.057 0.000 0.894 312 G HN 0.855 nan 8.290 nan 0.000 0.488 313 H N -1.362 117.796 119.070 0.146 0.000 2.690 313 H HA 0.570 5.135 4.556 0.015 0.000 0.368 313 H C -0.723 174.666 175.328 0.102 0.000 1.150 313 H CA -0.737 55.394 56.048 0.138 0.000 1.174 313 H CB 2.751 32.570 29.762 0.096 0.000 1.684 313 H HN 0.218 nan 8.280 nan 0.000 0.538 314 I N 2.519 123.254 120.570 0.275 0.000 2.439 314 I HA 0.182 4.362 4.170 0.016 0.000 0.285 314 I C -0.684 175.498 176.117 0.108 0.000 1.021 314 I CA -0.915 60.456 61.300 0.118 0.000 1.091 314 I CB 1.605 39.654 38.000 0.083 0.000 1.242 314 I HN 0.255 nan 8.210 nan 0.000 0.439 315 K N 6.531 126.954 120.400 0.038 0.000 2.253 315 K HA 0.512 4.842 4.320 0.016 0.000 0.277 315 K C -1.289 175.290 176.600 -0.035 0.000 1.053 315 K CA -0.340 55.969 56.287 0.037 0.000 0.892 315 K CB 1.084 33.605 32.500 0.036 0.000 1.102 315 K HN 0.396 nan 8.250 nan 0.000 0.469 316 V N 4.989 124.894 119.914 -0.015 0.000 2.409 316 V HA 0.358 4.488 4.120 0.016 0.000 0.291 316 V C -0.085 176.019 176.094 0.016 0.000 1.020 316 V CA -0.884 61.352 62.300 -0.106 0.000 0.848 316 V CB 1.347 33.028 31.823 -0.238 0.000 0.990 316 V HN 0.753 nan 8.190 nan 0.000 0.430 317 E N 2.564 122.768 120.200 0.006 0.000 2.283 317 E HA 0.790 5.150 4.350 0.016 0.000 0.267 317 E C 0.414 177.053 176.600 0.065 0.000 1.045 317 E CA 0.140 56.568 56.400 0.046 0.000 0.884 317 E CB 2.290 32.011 29.700 0.036 0.000 1.106 317 E HN 0.983 nan 8.360 nan 0.000 0.408 318 G N 1.048 109.899 108.800 0.085 0.000 2.340 318 G HA2 -0.026 3.943 3.960 0.016 0.000 0.282 318 G HA3 -0.026 3.943 3.960 0.016 0.000 0.282 318 G C -1.350 173.622 174.900 0.120 0.000 1.312 318 G CA -0.871 44.284 45.100 0.092 0.000 0.942 318 G HN 0.374 nan 8.290 nan 0.000 0.495 319 K N 0.263 120.732 120.400 0.114 0.000 2.183 319 K HA 0.372 4.702 4.320 0.016 0.000 0.274 319 K C -0.143 176.560 176.600 0.172 0.000 1.009 319 K CA -0.847 55.523 56.287 0.137 0.000 0.888 319 K CB 1.009 33.563 32.500 0.091 0.000 1.078 319 K HN 0.606 nan 8.250 nan 0.000 0.459 320 W N 5.227 126.559 121.300 0.054 0.000 2.210 320 W HA 0.037 4.706 4.660 0.015 0.000 0.330 320 W C -0.617 175.934 176.519 0.054 0.000 1.334 320 W CA 0.047 57.426 57.345 0.057 0.000 1.227 320 W CB 0.676 30.162 29.460 0.043 0.000 1.178 320 W HN 0.602 nan 8.180 nan 0.000 0.560 321 N N 4.642 122.883 118.700 -0.765 0.000 2.558 321 N HA 0.035 4.785 4.740 0.016 0.000 0.242 321 N C 0.273 175.470 175.510 -0.521 0.000 0.979 321 N CA -0.150 52.621 53.050 -0.465 0.000 0.931 321 N CB 0.608 38.895 38.487 -0.334 0.000 1.122 321 N HN 0.314 nan 8.380 nan 0.000 0.508 322 D N 1.440 121.768 120.400 -0.120 0.000 2.310 322 D HA -0.090 4.560 4.640 0.016 0.000 0.212 322 D C 0.507 176.821 176.300 0.023 0.000 0.965 322 D CA 0.815 54.867 54.000 0.086 0.000 0.879 322 D CB 0.423 41.335 40.800 0.187 0.000 0.921 322 D HN 0.573 nan 8.370 nan 0.000 0.510 323 D N -0.254 120.126 120.400 -0.033 0.000 2.224 323 D HA -0.035 4.615 4.640 0.016 0.000 0.205 323 D C 2.211 178.489 176.300 -0.036 0.000 0.965 323 D CA 0.294 54.282 54.000 -0.020 0.000 0.852 323 D CB 0.188 40.973 40.800 -0.025 0.000 0.947 323 D HN 0.284 nan 8.370 nan 0.000 0.494 324 L N -0.884 120.281 121.223 -0.096 0.000 2.162 324 L HA 0.136 4.486 4.340 0.016 0.000 0.205 324 L C 1.082 177.933 176.870 -0.032 0.000 1.086 324 L CA 0.468 55.259 54.840 -0.082 0.000 0.778 324 L CB 0.233 42.206 42.059 -0.144 0.000 0.928 324 L HN -0.027 nan 8.230 nan 0.000 0.446 325 M N -0.375 119.208 119.600 -0.029 0.000 2.325 325 M HA 0.314 4.804 4.480 0.016 0.000 0.285 325 M C -1.735 174.758 176.300 0.321 0.000 1.119 325 M CA -0.521 54.868 55.300 0.148 0.000 0.959 325 M CB 2.205 34.946 32.600 0.235 0.000 1.737 325 M HN -0.218 nan 8.290 nan 0.000 0.486 326 K N 3.174 123.729 120.400 0.259 0.000 2.535 326 K HA 0.303 4.633 4.320 0.016 0.000 0.251 326 K C -1.524 175.167 176.600 0.152 0.000 0.942 326 K CA -0.542 55.898 56.287 0.255 0.000 0.798 326 K CB 2.419 35.026 32.500 0.178 0.000 1.267 326 K HN 0.829 nan 8.250 nan 0.000 0.434 327 Q N 5.660 125.522 119.800 0.103 0.000 2.286 327 Q HA 0.061 4.411 4.340 0.016 0.000 0.265 327 Q C 0.662 176.687 176.000 0.041 0.000 1.080 327 Q CA -0.239 55.591 55.803 0.045 0.000 0.906 327 Q CB 0.519 29.253 28.738 -0.007 0.000 1.227 327 Q HN 0.626 nan 8.270 nan 0.000 0.409 328 I N 2.882 123.476 120.570 0.040 0.000 2.333 328 I HA -0.070 4.110 4.170 0.016 0.000 0.246 328 I C 0.347 176.476 176.117 0.020 0.000 1.106 328 I CA 1.450 62.770 61.300 0.033 0.000 1.411 328 I CB -0.385 37.635 38.000 0.033 0.000 1.082 328 I HN 0.572 nan 8.210 nan 0.000 0.420 329 K N 0.687 121.096 120.400 0.014 0.000 2.601 329 K HA 0.577 4.906 4.320 0.016 0.000 0.249 329 K C -0.669 175.931 176.600 -0.000 0.000 0.966 329 K CA -0.393 55.897 56.287 0.006 0.000 0.827 329 K CB 2.821 35.325 32.500 0.006 0.000 1.178 329 K HN -0.013 nan 8.250 nan 0.000 0.437 330 A N 3.505 126.321 122.820 -0.008 0.000 2.346 330 A HA 0.382 4.712 4.320 0.016 0.000 0.252 330 A C -2.128 175.449 177.584 -0.012 0.000 1.089 330 A CA -0.938 51.090 52.037 -0.015 0.000 0.797 330 A CB -0.594 18.392 19.000 -0.023 0.000 1.047 330 A HN 0.425 nan 8.150 nan 0.000 0.494 331 P HA 0.355 nan 4.420 nan 0.000 0.261 331 P C -0.455 176.837 177.300 -0.012 0.000 1.183 331 P CA 1.080 64.172 63.100 -0.013 0.000 0.761 331 P CB 0.490 32.179 31.700 -0.017 0.000 0.785 332 A N 4.214 127.028 122.820 -0.009 0.000 2.601 332 A HA 0.645 4.975 4.320 0.016 0.000 0.291 332 A C -2.747 174.832 177.584 -0.007 0.000 1.075 332 A CA -1.223 50.809 52.037 -0.008 0.000 0.671 332 A CB -0.313 18.683 19.000 -0.007 0.000 1.277 332 A HN 0.348 nan 8.150 nan 0.000 0.417 333 P HA 0.282 nan 4.420 nan 0.000 0.264 333 P C -0.564 176.733 177.300 -0.004 0.000 1.179 333 P CA 0.224 63.321 63.100 -0.006 0.000 0.763 333 P CB 0.100 31.797 31.700 -0.006 0.000 0.806 334 I N 4.825 125.393 120.570 -0.004 0.000 2.556 334 I HA 0.059 4.239 4.170 0.016 0.000 0.284 334 I C -1.568 174.547 176.117 -0.003 0.000 1.114 334 I CA -1.684 59.614 61.300 -0.003 0.000 1.418 334 I CB 0.011 38.009 38.000 -0.004 0.000 1.394 334 I HN 0.283 nan 8.210 nan 0.000 0.552 335 P HA 0.130 nan 4.420 nan 0.000 0.261 335 P C -0.422 176.877 177.300 -0.001 0.000 1.203 335 P CA 0.184 63.283 63.100 -0.001 0.000 0.767 335 P CB 0.352 32.052 31.700 -0.000 0.000 0.785 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.350 4.340 0.016 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