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 2igs_1_A DATA FIRST_RESID 4 DATA SEQUENCE INIYQNPGQS LANIYKGFAR QcNPGFVFPE AQTIEAWDIP LRLHPEFIPG DATA SEQUENCE GDISKADQQY STLLAQEIAN GVTIGFRXVN EKERVcNVEI LPLLTSXAQN DATA SEQUENCE LDRIKARFGS GYLDRFKGSP NVYPTDVGFS TDASGGISQE SGLLVSYGVN DATA SEQUENCE LRTLTPGTWQ AXTLPEDIKA LVGPGVGLRL DAPNFSDVFN TIKSGLRYTT DATA SEQUENCE AVTLLLAYFA AIGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.143 176.117 0.043 0.000 1.063 4 I CA 0.000 61.330 61.300 0.050 0.000 1.566 4 I CB 0.000 38.030 38.000 0.049 0.000 1.214 5 N N 2.645 121.375 118.700 0.051 0.000 2.525 5 N HA 0.495 5.235 4.740 0.001 0.000 0.270 5 N C -0.229 175.258 175.510 -0.040 0.000 1.321 5 N CA -1.049 52.015 53.050 0.024 0.000 0.797 5 N CB 2.111 40.661 38.487 0.105 0.000 1.529 5 N HN 0.869 nan 8.380 nan 0.000 0.491 6 I N -0.333 120.104 120.570 -0.221 0.000 2.614 6 I HA -0.172 3.998 4.170 0.001 0.000 0.258 6 I C 0.640 176.546 176.117 -0.351 0.000 1.189 6 I CA 1.101 62.188 61.300 -0.355 0.000 1.462 6 I CB -0.023 37.664 38.000 -0.522 0.000 1.092 6 I HN 0.539 nan 8.210 nan 0.000 0.442 7 Y N 0.352 120.668 120.300 0.026 0.000 2.130 7 Y HA -0.185 4.366 4.550 0.001 0.000 0.287 7 Y C 2.617 178.671 175.900 0.258 0.000 1.124 7 Y CA 1.301 59.481 58.100 0.133 0.000 1.118 7 Y CB -0.888 37.645 38.460 0.122 0.000 0.994 7 Y HN 0.086 nan 8.280 nan 0.000 0.497 8 Q N -0.308 119.686 119.800 0.322 0.000 2.230 8 Q HA -0.017 4.324 4.340 0.001 0.000 0.202 8 Q C -0.128 175.989 176.000 0.196 0.000 0.963 8 Q CA 0.833 56.780 55.803 0.241 0.000 0.866 8 Q CB 0.146 28.991 28.738 0.179 0.000 0.931 8 Q HN 0.412 nan 8.270 nan 0.000 0.452 9 N N 0.161 118.955 118.700 0.157 0.000 2.723 9 N HA 0.127 4.867 4.740 0.001 0.000 0.290 9 N C -2.344 173.236 175.510 0.117 0.000 1.882 9 N CA -0.825 52.305 53.050 0.133 0.000 0.851 9 N CB 1.307 39.854 38.487 0.099 0.000 1.234 9 N HN 0.127 nan 8.380 nan 0.000 0.491 10 P HA -0.094 nan 4.420 nan 0.000 0.216 10 P C 1.574 178.979 177.300 0.175 0.000 1.153 10 P CA 1.163 64.313 63.100 0.084 0.000 0.848 10 P CB 0.319 32.112 31.700 0.155 0.000 0.787 11 G N 0.181 109.155 108.800 0.290 0.000 2.421 11 G HA2 -0.288 3.672 3.960 0.001 0.000 0.216 11 G HA3 -0.288 3.672 3.960 0.001 0.000 0.216 11 G C 1.807 176.896 174.900 0.315 0.000 1.171 11 G CA 0.962 46.289 45.100 0.379 0.000 0.775 11 G HN 0.282 nan 8.290 nan 0.000 0.543 12 Q N 0.858 120.786 119.800 0.213 0.000 2.079 12 Q HA -0.010 4.331 4.340 0.001 0.000 0.200 12 Q C 2.779 178.873 176.000 0.156 0.000 0.974 12 Q CA 1.889 57.797 55.803 0.176 0.000 0.840 12 Q CB -0.403 28.410 28.738 0.126 0.000 0.898 12 Q HN 0.390 nan 8.270 nan 0.000 0.430 13 S N 0.183 115.947 115.700 0.107 0.000 2.356 13 S HA -0.127 4.343 4.470 0.001 0.000 0.223 13 S C 1.854 176.507 174.600 0.089 0.000 1.032 13 S CA 1.451 59.680 58.200 0.048 0.000 1.005 13 S CB -0.405 62.775 63.200 -0.034 0.000 0.867 13 S HN 0.372 nan 8.310 nan 0.000 0.449 14 L N 1.164 122.475 121.223 0.146 0.000 2.072 14 L HA -0.047 4.294 4.340 0.001 0.000 0.205 14 L C 2.840 180.030 176.870 0.533 0.000 1.079 14 L CA 1.051 56.025 54.840 0.224 0.000 0.752 14 L CB -0.748 41.302 42.059 -0.014 0.000 0.906 14 L HN 0.317 nan 8.230 nan 0.000 0.436 15 A N 0.394 123.574 122.820 0.600 0.000 1.908 15 A HA -0.245 4.075 4.320 0.001 0.000 0.218 15 A C 2.065 179.872 177.584 0.371 0.000 1.181 15 A CA 2.055 54.481 52.037 0.648 0.000 0.627 15 A CB -0.648 18.662 19.000 0.517 0.000 0.818 15 A HN 0.430 nan 8.150 nan 0.000 0.445 16 N N 0.250 119.063 118.700 0.188 0.000 2.094 16 N HA -0.154 4.587 4.740 0.001 0.000 0.191 16 N C 1.595 177.040 175.510 -0.108 0.000 1.023 16 N CA 1.788 54.841 53.050 0.005 0.000 0.857 16 N CB -0.522 37.967 38.487 0.004 0.000 1.013 16 N HN 0.625 nan 8.380 nan 0.000 0.426 17 I N -0.597 119.931 120.570 -0.070 0.000 2.179 17 I HA -0.274 3.897 4.170 0.001 0.000 0.242 17 I C 1.642 177.437 176.117 -0.537 0.000 1.088 17 I CA 1.160 62.260 61.300 -0.334 0.000 1.357 17 I CB -0.357 37.504 38.000 -0.233 0.000 1.051 17 I HN 0.075 nan 8.210 nan 0.000 0.409 18 Y N 0.869 121.097 120.300 -0.121 0.000 2.373 18 Y HA -0.130 4.421 4.550 0.001 0.000 0.293 18 Y C 2.551 178.359 175.900 -0.153 0.000 1.129 18 Y CA 1.088 59.248 58.100 0.100 0.000 1.226 18 Y CB -0.319 38.486 38.460 0.575 0.000 1.000 18 Y HN 0.048 nan 8.280 nan 0.000 0.549 19 K N 0.086 120.169 120.400 -0.529 0.000 2.063 19 K HA -0.169 4.152 4.320 0.001 0.000 0.208 19 K C 2.366 178.703 176.600 -0.438 0.000 1.048 19 K CA 1.396 57.050 56.287 -1.056 0.000 0.928 19 K CB -0.631 31.284 32.500 -0.974 0.000 0.713 19 K HN 0.417 nan 8.250 nan 0.000 0.442 20 G N 0.754 109.330 108.800 -0.373 0.000 2.459 20 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 20 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 20 G C 1.237 176.037 174.900 -0.167 0.000 1.183 20 G CA 0.832 45.752 45.100 -0.300 0.000 0.776 20 G HN 0.223 nan 8.290 nan 0.000 0.552 21 F N 1.899 121.769 119.950 -0.132 0.000 2.126 21 F HA 0.037 4.564 4.527 0.001 0.000 0.299 21 F C 3.064 178.824 175.800 -0.068 0.000 1.096 21 F CA 0.387 58.316 58.000 -0.119 0.000 1.255 21 F CB -1.081 37.806 39.000 -0.189 0.000 0.997 21 F HN 0.267 nan 8.300 nan 0.000 0.479 22 A N -0.023 122.895 122.820 0.163 0.000 1.902 22 A HA -0.217 4.104 4.320 0.001 0.000 0.217 22 A C 2.451 180.096 177.584 0.103 0.000 1.181 22 A CA 1.708 53.816 52.037 0.118 0.000 0.623 22 A CB -0.834 18.356 19.000 0.316 0.000 0.818 22 A HN 0.296 nan 8.150 nan 0.000 0.443 23 R N -0.342 120.199 120.500 0.068 0.000 2.083 23 R HA -0.222 4.119 4.340 0.001 0.000 0.237 23 R C 2.353 178.682 176.300 0.048 0.000 1.137 23 R CA 2.128 58.261 56.100 0.055 0.000 0.951 23 R CB -0.365 29.935 30.300 0.000 0.000 0.851 23 R HN 0.729 nan 8.270 nan 0.000 0.434 24 Q N -0.570 119.257 119.800 0.045 0.000 2.124 24 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 24 Q C 2.439 178.453 176.000 0.023 0.000 0.977 24 Q CA 1.677 57.503 55.803 0.037 0.000 0.850 24 Q CB -0.109 28.664 28.738 0.058 0.000 0.901 24 Q HN 0.442 nan 8.270 nan 0.000 0.429 25 c N 0.476 119.088 118.600 0.019 0.000 2.442 25 c HA -0.047 4.524 4.570 0.001 0.000 0.279 25 c C 1.110 175.200 174.090 0.000 0.000 1.237 25 c CA 0.385 56.705 56.329 -0.016 0.000 1.722 25 c CB -0.620 41.851 42.510 -0.066 0.000 2.056 25 c HN 0.462 nan 8.230 nan 0.000 0.469 26 N N -1.246 117.474 118.700 0.034 0.000 2.616 26 N HA 0.225 4.965 4.740 0.001 0.000 0.281 26 N C -2.475 173.121 175.510 0.144 0.000 1.145 26 N CA -1.209 51.892 53.050 0.085 0.000 0.919 26 N CB 1.321 39.871 38.487 0.106 0.000 1.509 26 N HN -0.147 nan 8.380 nan 0.000 0.537 27 P HA 0.010 nan 4.420 nan 0.000 0.218 27 P C 1.044 178.417 177.300 0.122 0.000 1.148 27 P CA 1.173 64.333 63.100 0.100 0.000 0.822 27 P CB 0.229 31.965 31.700 0.061 0.000 0.784 28 G N -1.936 106.940 108.800 0.126 0.000 2.985 28 G HA2 -0.078 3.883 3.960 0.001 0.000 0.209 28 G HA3 -0.078 3.883 3.960 0.001 0.000 0.209 28 G C 0.009 174.996 174.900 0.144 0.000 1.165 28 G CA -0.326 44.840 45.100 0.110 0.000 0.776 28 G HN 0.208 nan 8.290 nan 0.000 0.541 29 F N 2.446 122.434 119.950 0.062 0.000 2.502 29 F HA 0.377 4.904 4.527 0.000 0.000 0.371 29 F C 0.296 176.159 175.800 0.104 0.000 1.083 29 F CA -0.898 57.150 58.000 0.080 0.000 1.174 29 F CB 0.890 39.949 39.000 0.099 0.000 1.096 29 F HN -0.192 nan 8.300 nan 0.000 0.545 30 V N 8.950 128.572 119.914 -0.486 0.000 2.415 30 V HA -0.049 4.072 4.120 0.001 0.000 0.267 30 V C 0.107 175.916 176.094 -0.476 0.000 1.042 30 V CA -0.363 61.733 62.300 -0.341 0.000 1.000 30 V CB -0.403 31.270 31.823 -0.249 0.000 1.015 30 V HN 0.671 nan 8.190 nan 0.000 0.478 31 F N 9.006 128.825 119.950 -0.219 0.000 2.502 31 F HA 0.353 4.880 4.527 0.000 0.000 0.371 31 F C -1.342 174.414 175.800 -0.073 0.000 1.083 31 F CA -2.131 55.842 58.000 -0.045 0.000 1.174 31 F CB 0.923 39.993 39.000 0.117 0.000 1.096 31 F HN 0.390 nan 8.300 nan 0.000 0.545 32 P HA 0.032 nan 4.420 nan 0.000 0.252 32 P C 0.037 176.962 177.300 -0.626 0.000 1.727 32 P CA 0.229 63.035 63.100 -0.489 0.000 1.134 32 P CB 0.780 32.241 31.700 -0.397 0.000 1.876 33 E N 2.397 122.381 120.200 -0.360 0.000 2.046 33 E HA -0.117 4.233 4.350 0.001 0.000 0.190 33 E C 1.911 178.457 176.600 -0.090 0.000 0.982 33 E CA 0.923 57.237 56.400 -0.143 0.000 0.800 33 E CB -0.056 29.762 29.700 0.197 0.000 0.756 33 E HN 0.390 nan 8.360 nan 0.000 0.449 34 A N 0.870 123.645 122.820 -0.075 0.000 1.883 34 A HA -0.277 4.044 4.320 0.001 0.000 0.217 34 A C 2.065 179.598 177.584 -0.084 0.000 1.186 34 A CA 1.872 53.881 52.037 -0.047 0.000 0.624 34 A CB -0.609 18.370 19.000 -0.035 0.000 0.822 34 A HN 0.229 nan 8.150 nan 0.000 0.444 35 Q N -0.675 119.034 119.800 -0.152 0.000 2.119 35 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 35 Q C 2.163 178.006 176.000 -0.262 0.000 0.972 35 Q CA 2.031 57.726 55.803 -0.179 0.000 0.847 35 Q CB -0.582 28.037 28.738 -0.200 0.000 0.903 35 Q HN 0.680 nan 8.270 nan 0.000 0.433 36 T N 0.678 115.011 114.554 -0.368 0.000 2.737 36 T HA -0.078 4.272 4.350 0.001 0.000 0.265 36 T C 1.825 176.344 174.700 -0.302 0.000 1.038 36 T CA 1.060 62.833 62.100 -0.544 0.000 1.144 36 T CB -0.238 68.272 68.868 -0.596 0.000 0.866 36 T HN 0.164 nan 8.240 nan 0.000 0.434 37 I N 0.960 121.496 120.570 -0.057 0.000 2.163 37 I HA -0.189 3.981 4.170 0.001 0.000 0.243 37 I C 2.785 178.968 176.117 0.110 0.000 1.085 37 I CA 1.509 62.870 61.300 0.101 0.000 1.347 37 I CB -0.341 37.725 38.000 0.110 0.000 1.044 37 I HN 0.324 nan 8.210 nan 0.000 0.408 38 E N 1.129 121.359 120.200 0.050 0.000 2.051 38 E HA -0.263 4.088 4.350 0.001 0.000 0.192 38 E C 2.265 178.942 176.600 0.127 0.000 0.991 38 E CA 1.461 57.919 56.400 0.096 0.000 0.799 38 E CB -0.080 29.667 29.700 0.079 0.000 0.748 38 E HN 0.477 nan 8.360 nan 0.000 0.449 39 A N 0.575 123.406 122.820 0.019 0.000 1.902 39 A HA -0.167 4.154 4.320 0.001 0.000 0.217 39 A C 1.682 179.394 177.584 0.214 0.000 1.181 39 A CA 1.284 53.335 52.037 0.022 0.000 0.623 39 A CB -0.877 17.994 19.000 -0.214 0.000 0.818 39 A HN 0.517 nan 8.150 nan 0.000 0.443 40 W N 0.188 121.588 121.300 0.166 0.000 3.047 40 W HA 0.129 4.790 4.660 0.001 0.000 0.250 40 W C 0.730 177.459 176.519 0.351 0.000 1.314 40 W CA 0.279 57.791 57.345 0.277 0.000 1.540 40 W CB -0.555 29.061 29.460 0.259 0.000 1.127 40 W HN 0.367 nan 8.180 nan 0.000 0.679 41 D N -0.198 120.466 120.400 0.441 0.000 2.323 41 D HA -0.017 4.623 4.640 0.001 0.000 0.209 41 D C 2.249 178.731 176.300 0.303 0.000 0.973 41 D CA 0.516 54.727 54.000 0.352 0.000 0.874 41 D CB -0.091 40.853 40.800 0.241 0.000 0.930 41 D HN 0.095 nan 8.370 nan 0.000 0.521 42 I N 1.531 122.273 120.570 0.285 0.000 2.113 42 I HA -0.271 3.900 4.170 0.001 0.000 0.242 42 I C -0.663 175.557 176.117 0.172 0.000 1.064 42 I CA 1.504 62.933 61.300 0.216 0.000 1.320 42 I CB -1.149 36.994 38.000 0.238 0.000 1.028 42 I HN 0.042 nan 8.210 nan 0.000 0.406 43 P HA -0.190 nan 4.420 nan 0.000 0.216 43 P C 1.768 179.238 177.300 0.283 0.000 1.150 43 P CA 1.194 64.507 63.100 0.355 0.000 0.837 43 P CB 0.014 31.970 31.700 0.426 0.000 0.786 44 L N -0.512 120.898 121.223 0.311 0.000 2.093 44 L HA -0.052 4.288 4.340 0.001 0.000 0.208 44 L C 2.303 179.165 176.870 -0.013 0.000 1.085 44 L CA 1.801 56.728 54.840 0.145 0.000 0.755 44 L CB -0.862 41.344 42.059 0.244 0.000 0.904 44 L HN -0.217 nan 8.230 nan 0.000 0.435 45 R N -1.364 119.141 120.500 0.008 0.000 2.280 45 R HA 0.009 4.349 4.340 0.001 0.000 0.207 45 R C 1.955 178.139 176.300 -0.193 0.000 1.043 45 R CA 0.625 56.683 56.100 -0.070 0.000 1.006 45 R CB -0.008 30.276 30.300 -0.027 0.000 0.885 45 R HN 0.395 nan 8.270 nan 0.000 0.467 46 L N -1.122 119.937 121.223 -0.274 0.000 2.354 46 L HA 0.036 4.376 4.340 0.001 0.000 0.212 46 L C 0.459 176.821 176.870 -0.847 0.000 1.091 46 L CA 0.466 54.985 54.840 -0.536 0.000 0.828 46 L CB 0.250 41.916 42.059 -0.655 0.000 0.973 46 L HN 0.190 nan 8.230 nan 0.000 0.461 47 H N -0.812 117.955 119.070 -0.505 0.000 2.380 47 H HA 0.213 4.769 4.556 0.001 0.000 0.231 47 H C -1.916 173.024 175.328 -0.647 0.000 1.415 47 H CA -1.504 54.073 56.048 -0.785 0.000 1.433 47 H CB 0.956 29.731 29.762 -1.646 0.000 1.544 47 H HN -0.037 nan 8.280 nan 0.000 0.503 48 P HA -0.134 nan 4.420 nan 0.000 0.220 48 P C 1.338 178.573 177.300 -0.108 0.000 1.148 48 P CA 1.027 64.033 63.100 -0.156 0.000 0.803 48 P CB 0.496 32.128 31.700 -0.115 0.000 0.782 49 E N -1.852 118.266 120.200 -0.136 0.000 2.485 49 E HA -0.039 4.311 4.350 0.001 0.000 0.194 49 E C 1.041 177.701 176.600 0.100 0.000 1.098 49 E CA 0.169 56.554 56.400 -0.025 0.000 0.878 49 E CB -0.895 28.794 29.700 -0.020 0.000 0.939 49 E HN 0.075 nan 8.360 nan 0.000 0.503 50 F N 0.413 120.331 119.950 -0.054 0.000 2.186 50 F HA -0.042 4.486 4.527 0.001 0.000 0.299 50 F C 0.905 176.707 175.800 0.004 0.000 1.090 50 F CA 0.548 58.489 58.000 -0.099 0.000 1.307 50 F CB -0.014 38.697 39.000 -0.482 0.000 1.019 50 F HN 0.015 nan 8.300 nan 0.000 0.489 51 I N 2.178 122.866 120.570 0.196 0.000 2.361 51 I HA 0.244 4.415 4.170 0.001 0.000 0.282 51 I C -2.588 173.587 176.117 0.097 0.000 1.075 51 I CA -2.633 58.759 61.300 0.154 0.000 1.205 51 I CB 0.022 38.119 38.000 0.162 0.000 1.406 51 I HN -0.267 nan 8.210 nan 0.000 0.481 52 P HA 0.172 nan 4.420 nan 0.000 0.270 52 P C 0.969 178.295 177.300 0.043 0.000 1.242 52 P CA 0.267 63.402 63.100 0.058 0.000 0.768 52 P CB 0.611 32.345 31.700 0.057 0.000 0.820 53 G N 3.617 112.437 108.800 0.033 0.000 2.356 53 G HA2 -0.133 3.827 3.960 0.001 0.000 0.296 53 G HA3 -0.133 3.827 3.960 0.001 0.000 0.296 53 G C 0.954 175.873 174.900 0.032 0.000 1.022 53 G CA 0.544 45.660 45.100 0.026 0.000 0.961 53 G HN 0.997 nan 8.290 nan 0.000 0.510 54 G N -0.965 107.861 108.800 0.043 0.000 2.166 54 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 54 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 54 G C 0.205 175.136 174.900 0.051 0.000 0.986 54 G CA 0.960 46.091 45.100 0.051 0.000 0.683 54 G HN 1.275 nan 8.290 nan 0.000 0.527 55 D N 0.320 120.747 120.400 0.044 0.000 2.443 55 D HA 0.422 5.062 4.640 0.001 0.000 0.221 55 D C 1.957 178.271 176.300 0.023 0.000 1.097 55 D CA -0.410 53.609 54.000 0.030 0.000 0.865 55 D CB 0.029 40.841 40.800 0.020 0.000 1.034 55 D HN 0.443 nan 8.370 nan 0.000 0.511 56 I N 1.339 121.919 120.570 0.017 0.000 2.756 56 I HA -0.116 4.054 4.170 0.001 0.000 0.262 56 I C 1.627 177.664 176.117 -0.134 0.000 1.225 56 I CA 0.849 62.127 61.300 -0.036 0.000 1.472 56 I CB -0.158 37.844 38.000 0.003 0.000 1.094 56 I HN 0.214 nan 8.210 nan 0.000 0.454 57 S N 1.128 116.781 115.700 -0.078 0.000 2.447 57 S HA -0.056 4.414 4.470 0.001 0.000 0.233 57 S C 1.652 176.210 174.600 -0.069 0.000 1.006 57 S CA 0.611 58.760 58.200 -0.085 0.000 0.957 57 S CB -0.431 62.741 63.200 -0.045 0.000 0.773 57 S HN 0.620 nan 8.310 nan 0.000 0.507 58 K N 1.410 121.786 120.400 -0.038 0.000 2.498 58 K HA 0.459 4.780 4.320 0.001 0.000 0.207 58 K C 0.157 176.762 176.600 0.008 0.000 1.033 58 K CA -0.007 56.272 56.287 -0.012 0.000 1.138 58 K CB 0.634 33.139 32.500 0.008 0.000 0.860 58 K HN 0.455 nan 8.250 nan 0.000 0.490 59 A N 1.941 124.748 122.820 -0.021 0.000 2.511 59 A HA -0.049 4.272 4.320 0.001 0.000 0.242 59 A C -0.241 177.387 177.584 0.073 0.000 1.069 59 A CA -0.080 51.985 52.037 0.047 0.000 0.763 59 A CB -0.065 18.926 19.000 -0.015 0.000 1.001 59 A HN 0.430 nan 8.150 nan 0.000 0.498 60 D N 1.485 121.981 120.400 0.161 0.000 2.586 60 D HA -0.043 4.598 4.640 0.001 0.000 0.234 60 D C 1.151 177.492 176.300 0.069 0.000 1.132 60 D CA 0.778 54.855 54.000 0.129 0.000 0.860 60 D CB 0.506 41.384 40.800 0.130 0.000 1.159 60 D HN 0.638 nan 8.370 nan 0.000 0.490 61 Q N 1.925 121.734 119.800 0.015 0.000 2.079 61 Q HA -0.234 4.106 4.340 0.001 0.000 0.200 61 Q C 1.448 177.389 176.000 -0.098 0.000 0.974 61 Q CA 1.150 56.931 55.803 -0.038 0.000 0.840 61 Q CB 0.146 28.862 28.738 -0.038 0.000 0.898 61 Q HN 0.560 nan 8.270 nan 0.000 0.430 62 Q N -0.980 118.717 119.800 -0.171 0.000 2.230 62 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 62 Q C 1.433 177.212 176.000 -0.368 0.000 0.963 62 Q CA 1.045 56.632 55.803 -0.360 0.000 0.866 62 Q CB -0.304 28.062 28.738 -0.619 0.000 0.931 62 Q HN 0.520 nan 8.270 nan 0.000 0.452 63 Y N 0.117 120.180 120.300 -0.394 0.000 2.163 63 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 63 Y C 2.099 177.944 175.900 -0.092 0.000 1.136 63 Y CA 1.770 59.701 58.100 -0.282 0.000 1.147 63 Y CB -0.321 37.776 38.460 -0.606 0.000 0.987 63 Y HN 0.015 nan 8.280 nan 0.000 0.509 64 S N -0.344 115.251 115.700 -0.173 0.000 2.370 64 S HA -0.208 4.262 4.470 0.001 0.000 0.226 64 S C 1.914 176.448 174.600 -0.111 0.000 1.033 64 S CA 1.826 59.983 58.200 -0.071 0.000 1.011 64 S CB -0.744 62.478 63.200 0.036 0.000 0.852 64 S HN 0.604 nan 8.310 nan 0.000 0.457 65 T N 2.689 117.166 114.554 -0.129 0.000 2.746 65 T HA -0.025 4.325 4.350 0.001 0.000 0.267 65 T C 1.693 176.300 174.700 -0.156 0.000 1.039 65 T CA 0.835 62.857 62.100 -0.129 0.000 1.142 65 T CB -0.398 68.392 68.868 -0.130 0.000 0.866 65 T HN 0.085 nan 8.240 nan 0.000 0.444 66 L N 0.734 121.849 121.223 -0.180 0.000 2.043 66 L HA -0.033 4.308 4.340 0.001 0.000 0.212 66 L C 2.265 178.996 176.870 -0.232 0.000 1.075 66 L CA 1.554 56.310 54.840 -0.140 0.000 0.752 66 L CB -1.010 41.038 42.059 -0.018 0.000 0.891 66 L HN 0.311 nan 8.230 nan 0.000 0.432 67 L N -1.862 119.132 121.223 -0.381 0.000 2.131 67 L HA -0.083 4.258 4.340 0.001 0.000 0.206 67 L C 2.560 179.239 176.870 -0.320 0.000 1.087 67 L CA 0.842 55.392 54.840 -0.484 0.000 0.767 67 L CB -0.660 40.995 42.059 -0.674 0.000 0.917 67 L HN 0.227 nan 8.230 nan 0.000 0.441 68 A N -0.360 122.325 122.820 -0.224 0.000 1.902 68 A HA -0.268 4.052 4.320 0.001 0.000 0.217 68 A C 2.210 179.720 177.584 -0.123 0.000 1.181 68 A CA 1.562 53.512 52.037 -0.145 0.000 0.623 68 A CB -0.480 18.468 19.000 -0.087 0.000 0.818 68 A HN 0.431 nan 8.150 nan 0.000 0.443 69 Q N -1.221 118.505 119.800 -0.123 0.000 2.135 69 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 69 Q C 2.050 177.998 176.000 -0.088 0.000 0.981 69 Q CA 1.787 57.534 55.803 -0.094 0.000 0.856 69 Q CB -0.092 28.594 28.738 -0.086 0.000 0.902 69 Q HN 0.681 nan 8.270 nan 0.000 0.425 70 E N 0.291 120.414 120.200 -0.128 0.000 2.107 70 E HA -0.072 4.278 4.350 0.001 0.000 0.191 70 E C 1.620 178.176 176.600 -0.073 0.000 0.982 70 E CA 0.652 56.984 56.400 -0.113 0.000 0.809 70 E CB 0.004 29.569 29.700 -0.224 0.000 0.756 70 E HN 0.319 nan 8.360 nan 0.000 0.459 71 I N 0.181 120.686 120.570 -0.108 0.000 2.179 71 I HA -0.306 3.865 4.170 0.001 0.000 0.242 71 I C 2.271 178.364 176.117 -0.038 0.000 1.088 71 I CA 1.212 62.466 61.300 -0.076 0.000 1.357 71 I CB -0.355 37.582 38.000 -0.104 0.000 1.051 71 I HN 0.125 nan 8.210 nan 0.000 0.409 72 A N 0.724 123.516 122.820 -0.048 0.000 1.902 72 A HA -0.279 4.041 4.320 0.001 0.000 0.217 72 A C 2.039 179.611 177.584 -0.020 0.000 1.181 72 A CA 2.372 54.387 52.037 -0.036 0.000 0.623 72 A CB -0.930 18.042 19.000 -0.048 0.000 0.818 72 A HN 0.509 nan 8.150 nan 0.000 0.443 73 N N -0.087 118.605 118.700 -0.014 0.000 2.223 73 N HA -0.049 4.691 4.740 0.001 0.000 0.185 73 N C 1.702 177.228 175.510 0.026 0.000 1.016 73 N CA 1.740 54.792 53.050 0.003 0.000 0.863 73 N CB -0.502 37.995 38.487 0.015 0.000 0.983 73 N HN 0.307 nan 8.380 nan 0.000 0.429 74 G N -0.044 108.798 108.800 0.070 0.000 2.446 74 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 74 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 74 G C 1.566 176.567 174.900 0.168 0.000 1.168 74 G CA 1.086 46.295 45.100 0.181 0.000 0.771 74 G HN 0.237 nan 8.290 nan 0.000 0.551 75 V N 1.046 121.010 119.914 0.083 0.000 2.332 75 V HA -0.218 3.902 4.120 0.001 0.000 0.248 75 V C 3.171 179.306 176.094 0.067 0.000 1.055 75 V CA 2.434 64.776 62.300 0.069 0.000 1.038 75 V CB -0.998 30.840 31.823 0.025 0.000 0.651 75 V HN 0.407 nan 8.190 nan 0.000 0.450 76 T N 0.112 114.681 114.554 0.025 0.000 2.746 76 T HA -0.103 4.247 4.350 0.001 0.000 0.267 76 T C 1.830 176.541 174.700 0.018 0.000 1.039 76 T CA 1.690 63.803 62.100 0.021 0.000 1.142 76 T CB -0.267 68.588 68.868 -0.022 0.000 0.866 76 T HN 0.341 nan 8.240 nan 0.000 0.444 77 I N 1.221 121.734 120.570 -0.095 0.000 2.163 77 I HA -0.144 4.026 4.170 0.001 0.000 0.243 77 I C 2.923 178.879 176.117 -0.269 0.000 1.085 77 I CA 1.367 62.492 61.300 -0.293 0.000 1.347 77 I CB -0.848 36.739 38.000 -0.687 0.000 1.044 77 I HN 0.326 nan 8.210 nan 0.000 0.408 78 G N 0.605 109.338 108.800 -0.112 0.000 2.440 78 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 78 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 78 G C 1.635 176.548 174.900 0.022 0.000 1.154 78 G CA 0.663 45.777 45.100 0.024 0.000 0.767 78 G HN 0.352 nan 8.290 nan 0.000 0.552 79 F N 1.324 121.239 119.950 -0.058 0.000 2.186 79 F HA 0.181 4.709 4.527 0.001 0.000 0.299 79 F C 1.974 177.736 175.800 -0.063 0.000 1.090 79 F CA 0.636 58.607 58.000 -0.049 0.000 1.307 79 F CB 0.075 39.050 39.000 -0.042 0.000 1.019 79 F HN -0.074 nan 8.300 nan 0.000 0.489 83 N N 0.685 119.294 118.700 -0.151 0.000 2.280 83 N HA 0.150 4.890 4.740 0.001 0.000 0.192 83 N C 0.608 176.079 175.510 -0.066 0.000 1.109 83 N CA 0.582 53.574 53.050 -0.096 0.000 0.855 83 N CB 0.701 39.137 38.487 -0.085 0.000 0.974 83 N HN 0.681 nan 8.380 nan 0.000 0.482 84 E N -0.552 119.604 120.200 -0.072 0.000 2.862 84 E HA 0.121 4.472 4.350 0.001 0.000 0.204 84 E C 0.861 177.424 176.600 -0.062 0.000 0.966 84 E CA -0.110 56.258 56.400 -0.055 0.000 1.257 84 E CB 0.810 30.485 29.700 -0.043 0.000 1.053 84 E HN 0.049 nan 8.360 nan 0.000 0.487 85 K N 1.625 121.984 120.400 -0.069 0.000 2.077 85 K HA -0.305 4.015 4.320 0.001 0.000 0.213 85 K C 1.952 178.518 176.600 -0.057 0.000 1.051 85 K CA 2.076 58.322 56.287 -0.069 0.000 0.929 85 K CB 0.154 32.619 32.500 -0.059 0.000 0.715 85 K HN 0.005 nan 8.250 nan 0.000 0.451 86 E N 0.787 120.961 120.200 -0.043 0.000 2.033 86 E HA -0.242 4.109 4.350 0.001 0.000 0.199 86 E C 2.035 178.615 176.600 -0.033 0.000 1.011 86 E CA 1.862 58.242 56.400 -0.033 0.000 0.815 86 E CB -0.204 29.482 29.700 -0.024 0.000 0.755 86 E HN 0.242 nan 8.360 nan 0.000 0.451 87 R N -0.301 120.180 120.500 -0.031 0.000 2.073 87 R HA -0.104 4.237 4.340 0.001 0.000 0.234 87 R C 2.360 178.639 176.300 -0.036 0.000 1.134 87 R CA 1.588 57.672 56.100 -0.027 0.000 0.952 87 R CB -0.386 29.901 30.300 -0.021 0.000 0.850 87 R HN 0.204 nan 8.270 nan 0.000 0.433 88 V N 0.305 120.186 119.914 -0.056 0.000 2.282 88 V HA -0.389 3.732 4.120 0.001 0.000 0.249 88 V C 2.505 178.554 176.094 -0.075 0.000 1.057 88 V CA 2.024 64.274 62.300 -0.083 0.000 1.032 88 V CB -0.469 31.274 31.823 -0.134 0.000 0.645 88 V HN 0.551 nan 8.190 nan 0.000 0.447 89 c N -0.159 118.398 118.600 -0.072 0.000 2.543 89 c HA -0.011 4.559 4.570 0.001 0.000 0.281 89 c C 2.507 176.557 174.090 -0.067 0.000 1.276 89 c CA 0.679 56.963 56.329 -0.076 0.000 1.700 89 c CB -1.211 41.253 42.510 -0.076 0.000 2.093 89 c HN 0.598 nan 8.230 nan 0.000 0.488 90 N N 0.482 119.153 118.700 -0.047 0.000 2.463 90 N HA 0.037 4.778 4.740 0.001 0.000 0.181 90 N C 1.288 176.789 175.510 -0.015 0.000 1.078 90 N CA 0.630 53.661 53.050 -0.032 0.000 0.902 90 N CB 0.165 38.640 38.487 -0.021 0.000 0.970 90 N HN 0.377 nan 8.380 nan 0.000 0.451 91 V N -0.033 119.874 119.914 -0.011 0.000 2.996 91 V HA 0.117 4.238 4.120 0.001 0.000 0.235 91 V C 1.579 177.682 176.094 0.016 0.000 1.205 91 V CA 0.590 62.891 62.300 0.003 0.000 1.225 91 V CB 0.243 32.067 31.823 0.002 0.000 0.995 91 V HN 0.071 nan 8.190 nan 0.000 0.484 92 E N 0.017 120.225 120.200 0.014 0.000 2.127 92 E HA 0.164 4.515 4.350 0.001 0.000 0.191 92 E C 1.934 178.586 176.600 0.087 0.000 0.964 92 E CA 0.917 57.342 56.400 0.041 0.000 0.832 92 E CB 0.391 30.101 29.700 0.017 0.000 0.790 92 E HN 0.474 nan 8.360 nan 0.000 0.465 93 I N 0.477 121.087 120.570 0.066 0.000 3.132 93 I HA -0.064 4.106 4.170 0.001 0.000 0.255 93 I C 2.218 178.390 176.117 0.091 0.000 1.118 93 I CA 0.233 61.620 61.300 0.145 0.000 1.463 93 I CB -0.026 38.049 38.000 0.125 0.000 1.356 93 I HN 0.027 nan 8.210 nan 0.000 0.463 94 L N 1.355 122.541 121.223 -0.062 0.000 2.017 94 L HA -0.126 4.214 4.340 0.001 0.000 0.208 94 L C -0.364 176.505 176.870 -0.001 0.000 1.073 94 L CA 1.855 56.568 54.840 -0.213 0.000 0.745 94 L CB -2.172 39.639 42.059 -0.413 0.000 0.894 94 L HN 0.182 nan 8.230 nan 0.000 0.432 95 P HA -0.168 nan 4.420 nan 0.000 0.218 95 P C 1.882 179.226 177.300 0.073 0.000 1.149 95 P CA 1.127 64.261 63.100 0.057 0.000 0.817 95 P CB 0.101 31.822 31.700 0.035 0.000 0.785 96 L N -1.083 120.196 121.223 0.093 0.000 1.994 96 L HA -0.146 4.195 4.340 0.001 0.000 0.208 96 L C 2.166 179.086 176.870 0.083 0.000 1.071 96 L CA 1.658 56.563 54.840 0.108 0.000 0.745 96 L CB -0.806 41.354 42.059 0.168 0.000 0.892 96 L HN -0.137 nan 8.230 nan 0.000 0.431 97 L N -0.507 120.789 121.223 0.122 0.000 2.046 97 L HA -0.193 4.148 4.340 0.001 0.000 0.208 97 L C 2.708 179.606 176.870 0.047 0.000 1.077 97 L CA 1.834 56.716 54.840 0.071 0.000 0.747 97 L CB -1.065 41.137 42.059 0.238 0.000 0.896 97 L HN 0.527 nan 8.230 nan 0.000 0.432 98 T N -3.150 111.491 114.554 0.145 0.000 2.857 98 T HA -0.063 4.288 4.350 0.001 0.000 0.266 98 T C 1.371 176.083 174.700 0.019 0.000 1.048 98 T CA 0.559 62.718 62.100 0.098 0.000 1.139 98 T CB -0.479 68.493 68.868 0.174 0.000 0.874 98 T HN 0.392 nan 8.240 nan 0.000 0.455 102 Q N 0.797 120.556 119.800 -0.068 0.000 2.084 102 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 102 Q C 1.695 177.674 176.000 -0.036 0.000 0.978 102 Q CA 2.002 57.776 55.803 -0.048 0.000 0.844 102 Q CB -0.254 28.465 28.738 -0.032 0.000 0.898 102 Q HN 0.816 nan 8.270 nan 0.000 0.426 103 N N 0.251 118.934 118.700 -0.027 0.000 2.142 103 N HA -0.105 4.636 4.740 0.001 0.000 0.186 103 N C 1.723 177.228 175.510 -0.008 0.000 1.023 103 N CA 0.456 53.508 53.050 0.004 0.000 0.852 103 N CB -0.022 38.482 38.487 0.028 0.000 0.998 103 N HN 0.119 nan 8.380 nan 0.000 0.424 104 L N 1.540 122.730 121.223 -0.055 0.000 2.046 104 L HA -0.194 4.147 4.340 0.001 0.000 0.208 104 L C 0.922 177.705 176.870 -0.145 0.000 1.077 104 L CA 1.961 56.728 54.840 -0.122 0.000 0.747 104 L CB -0.553 41.424 42.059 -0.136 0.000 0.896 104 L HN 0.202 nan 8.230 nan 0.000 0.432 105 D N -0.472 119.869 120.400 -0.097 0.000 2.144 105 D HA -0.204 4.436 4.640 0.001 0.000 0.200 105 D C 2.223 178.491 176.300 -0.053 0.000 0.978 105 D CA 0.989 54.942 54.000 -0.079 0.000 0.833 105 D CB -0.073 40.688 40.800 -0.065 0.000 0.961 105 D HN 0.290 nan 8.370 nan 0.000 0.470 106 R N 0.292 120.775 120.500 -0.029 0.000 2.075 106 R HA -0.022 4.318 4.340 0.001 0.000 0.232 106 R C 2.375 178.697 176.300 0.037 0.000 1.126 106 R CA 0.732 56.832 56.100 -0.001 0.000 0.963 106 R CB -0.246 30.063 30.300 0.015 0.000 0.858 106 R HN 0.131 nan 8.270 nan 0.000 0.435 107 I N 0.858 121.466 120.570 0.063 0.000 2.226 107 I HA -0.298 3.872 4.170 0.001 0.000 0.245 107 I C 2.183 178.354 176.117 0.089 0.000 1.100 107 I CA 1.468 62.872 61.300 0.173 0.000 1.374 107 I CB -0.145 37.883 38.000 0.047 0.000 1.057 107 I HN 0.187 nan 8.210 nan 0.000 0.413 108 K N 0.678 121.013 120.400 -0.108 0.000 2.057 108 K HA -0.167 4.153 4.320 0.001 0.000 0.207 108 K C 2.246 178.859 176.600 0.022 0.000 1.049 108 K CA 1.604 57.859 56.287 -0.053 0.000 0.931 108 K CB -0.279 32.168 32.500 -0.089 0.000 0.714 108 K HN 0.322 nan 8.250 nan 0.000 0.440 109 A N 1.112 123.927 122.820 -0.008 0.000 1.930 109 A HA -0.146 4.174 4.320 0.001 0.000 0.217 109 A C 2.101 179.649 177.584 -0.060 0.000 1.175 109 A CA 1.394 53.416 52.037 -0.026 0.000 0.627 109 A CB -0.298 18.680 19.000 -0.036 0.000 0.815 109 A HN 0.112 nan 8.150 nan 0.000 0.443 110 R N -1.883 118.560 120.500 -0.094 0.000 2.090 110 R HA 0.065 4.406 4.340 0.001 0.000 0.228 110 R C 0.976 177.006 176.300 -0.450 0.000 1.110 110 R CA 1.596 57.499 56.100 -0.329 0.000 0.973 110 R CB -0.248 29.752 30.300 -0.499 0.000 0.869 110 R HN 0.540 nan 8.270 nan 0.000 0.440 111 F N -1.298 118.650 119.950 -0.004 0.000 2.724 111 F HA 0.424 4.952 4.527 0.001 0.000 0.306 111 F C 1.074 176.877 175.800 0.006 0.000 1.100 111 F CA 0.374 58.371 58.000 -0.004 0.000 1.255 111 F CB 0.827 39.816 39.000 -0.019 0.000 1.072 111 F HN 0.189 nan 8.300 nan 0.000 0.589 112 G N 0.709 109.605 108.800 0.160 0.000 2.728 112 G HA2 -0.255 3.706 3.960 0.001 0.000 0.294 112 G HA3 -0.255 3.706 3.960 0.001 0.000 0.294 112 G C 0.841 175.833 174.900 0.153 0.000 1.342 112 G CA -0.157 45.006 45.100 0.106 0.000 0.866 112 G HN 0.389 nan 8.290 nan 0.000 0.534 113 S N -1.183 114.570 115.700 0.089 0.000 2.442 113 S HA 0.177 4.647 4.470 0.001 0.000 0.236 113 S C 2.028 176.610 174.600 -0.029 0.000 1.007 113 S CA 1.750 59.997 58.200 0.078 0.000 0.965 113 S CB 0.023 63.239 63.200 0.026 0.000 0.773 113 S HN 2.176 nan 8.310 nan 0.000 0.504 114 G N 0.834 109.597 108.800 -0.061 0.000 3.591 114 G HA2 0.296 4.257 3.960 0.001 0.000 0.282 114 G HA3 0.296 4.257 3.960 0.001 0.000 0.282 114 G C 0.625 175.367 174.900 -0.263 0.000 1.238 114 G CA -0.108 44.880 45.100 -0.187 0.000 0.993 114 G HN 0.737 nan 8.290 nan 0.000 0.542 115 Y N -1.016 119.176 120.300 -0.181 0.000 2.315 115 Y HA -0.052 4.499 4.550 0.001 0.000 0.288 115 Y C 2.018 177.506 175.900 -0.687 0.000 1.154 115 Y CA 0.411 58.308 58.100 -0.338 0.000 1.229 115 Y CB -0.255 38.062 38.460 -0.237 0.000 0.980 115 Y HN 0.152 nan 8.280 nan 0.000 0.540 116 L N 0.614 121.206 121.223 -1.053 0.000 2.261 116 L HA -0.206 4.135 4.340 0.001 0.000 0.216 116 L C 1.406 177.894 176.870 -0.637 0.000 1.114 116 L CA 1.369 55.698 54.840 -0.850 0.000 0.777 116 L CB -0.518 41.168 42.059 -0.621 0.000 0.910 116 L HN 0.311 nan 8.230 nan 0.000 0.440 117 D N -0.449 119.643 120.400 -0.513 0.000 2.264 117 D HA -0.125 4.515 4.640 0.001 0.000 0.208 117 D C 2.176 178.244 176.300 -0.386 0.000 0.966 117 D CA 0.571 54.357 54.000 -0.356 0.000 0.864 117 D CB 0.006 40.663 40.800 -0.238 0.000 0.933 117 D HN 0.100 nan 8.370 nan 0.000 0.499 118 R N -0.122 119.993 120.500 -0.643 0.000 2.189 118 R HA -0.030 4.310 4.340 0.001 0.000 0.223 118 R C 1.178 177.188 176.300 -0.484 0.000 1.092 118 R CA 0.450 56.123 56.100 -0.711 0.000 0.989 118 R CB -0.355 29.177 30.300 -1.279 0.000 0.876 118 R HN 0.285 nan 8.270 nan 0.000 0.457 119 F N 0.430 120.148 119.950 -0.388 0.000 2.749 119 F HA 0.254 4.781 4.527 0.001 0.000 0.300 119 F C 0.763 176.449 175.800 -0.189 0.000 1.103 119 F CA -0.546 57.298 58.000 -0.260 0.000 1.342 119 F CB -0.222 38.615 39.000 -0.272 0.000 1.098 119 F HN -0.257 nan 8.300 nan 0.000 0.586 120 K N -0.555 119.807 120.400 -0.062 0.000 2.090 120 K HA 0.498 4.819 4.320 0.001 0.000 0.250 120 K C 1.250 177.846 176.600 -0.006 0.000 1.004 120 K CA 0.319 56.555 56.287 -0.084 0.000 0.919 120 K CB 0.661 33.072 32.500 -0.148 0.000 1.045 120 K HN 0.137 nan 8.250 nan 0.000 0.471 121 G N 0.456 109.257 108.800 0.002 0.000 2.179 121 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 121 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 121 G C 0.184 175.132 174.900 0.080 0.000 0.977 121 G CA 0.596 45.717 45.100 0.035 0.000 0.641 121 G HN 0.674 nan 8.290 nan 0.000 0.533 122 S N 0.732 116.506 115.700 0.124 0.000 2.603 122 S HA 0.621 5.091 4.470 0.001 0.000 0.268 122 S C -0.083 174.593 174.600 0.127 0.000 1.317 122 S CA -0.187 58.102 58.200 0.150 0.000 1.012 122 S CB 1.819 65.151 63.200 0.220 0.000 0.926 122 S HN 0.151 nan 8.310 nan 0.000 0.539 123 P HA 0.046 nan 4.420 nan 0.000 0.233 123 P C -0.523 176.824 177.300 0.078 0.000 1.167 123 P CA 0.361 63.506 63.100 0.076 0.000 0.770 123 P CB -0.184 31.547 31.700 0.051 0.000 0.837 124 N N 0.211 118.973 118.700 0.102 0.000 2.444 124 N HA 0.085 4.825 4.740 0.001 0.000 0.271 124 N C 1.213 176.826 175.510 0.172 0.000 1.069 124 N CA -0.245 52.856 53.050 0.085 0.000 0.965 124 N CB 2.037 40.530 38.487 0.009 0.000 1.092 124 N HN -0.206 nan 8.380 nan 0.000 0.476 125 V N 2.054 121.991 119.914 0.037 0.000 2.500 125 V HA 0.007 4.127 4.120 0.001 0.000 0.243 125 V C 0.020 175.968 176.094 -0.242 0.000 1.039 125 V CA 1.152 63.328 62.300 -0.206 0.000 1.053 125 V CB -0.370 31.164 31.823 -0.482 0.000 0.695 125 V HN 0.521 nan 8.190 nan 0.000 0.463 126 Y N 0.670 121.034 120.300 0.107 0.000 2.352 126 Y HA 0.366 4.916 4.550 0.001 0.000 0.326 126 Y C -1.280 174.504 175.900 -0.194 0.000 1.166 126 Y CA -2.591 55.560 58.100 0.086 0.000 1.182 126 Y CB 0.299 38.775 38.460 0.027 0.000 1.216 126 Y HN -0.040 nan 8.280 nan 0.000 0.474 127 P HA -0.121 nan 4.420 nan 0.000 0.223 127 P C 0.924 178.046 177.300 -0.296 0.000 1.151 127 P CA 1.650 64.456 63.100 -0.489 0.000 0.787 127 P CB -0.000 31.508 31.700 -0.319 0.000 0.788 128 T N -4.995 109.493 114.554 -0.110 0.000 3.107 128 T HA 0.074 4.424 4.350 0.001 0.000 0.249 128 T C 0.528 175.193 174.700 -0.058 0.000 1.096 128 T CA -0.302 61.753 62.100 -0.075 0.000 1.012 128 T CB -0.666 68.180 68.868 -0.037 0.000 0.977 128 T HN -0.105 nan 8.240 nan 0.000 0.527 129 D N 1.836 122.209 120.400 -0.045 0.000 2.443 129 D HA 0.307 4.947 4.640 0.001 0.000 0.239 129 D C -0.439 175.836 176.300 -0.041 0.000 1.136 129 D CA 0.044 54.033 54.000 -0.017 0.000 0.879 129 D CB 1.442 42.254 40.800 0.019 0.000 1.195 129 D HN 0.100 nan 8.370 nan 0.000 0.443 130 V N 1.890 121.803 119.914 -0.002 0.000 2.444 130 V HA 0.729 4.849 4.120 0.001 0.000 0.294 130 V C 0.844 176.927 176.094 -0.018 0.000 1.022 130 V CA -0.529 61.795 62.300 0.040 0.000 0.850 130 V CB 1.602 33.529 31.823 0.173 0.000 0.992 130 V HN 0.645 nan 8.190 nan 0.000 0.426 131 G N 3.102 111.799 108.800 -0.171 0.000 3.247 131 G HA2 0.761 4.721 3.960 0.001 0.000 0.226 131 G HA3 0.761 4.721 3.960 0.001 0.000 0.226 131 G C -1.356 173.233 174.900 -0.517 0.000 1.220 131 G CA -0.666 44.117 45.100 -0.528 0.000 0.875 131 G HN 0.409 nan 8.290 nan 0.000 0.606 132 F N 1.201 121.147 119.950 -0.007 0.000 2.458 132 F HA 0.509 5.037 4.527 0.001 0.000 0.336 132 F C 0.953 176.746 175.800 -0.011 0.000 1.114 132 F CA -0.921 57.056 58.000 -0.038 0.000 0.987 132 F CB 2.365 41.322 39.000 -0.072 0.000 1.130 132 F HN 0.480 nan 8.300 nan 0.000 0.458 133 S N 1.092 116.893 115.700 0.168 0.000 2.632 133 S HA 0.440 4.910 4.470 0.001 0.000 0.267 133 S C -0.183 174.467 174.600 0.084 0.000 1.276 133 S CA -0.727 57.532 58.200 0.099 0.000 0.998 133 S CB 1.220 64.466 63.200 0.076 0.000 0.953 133 S HN 0.546 nan 8.310 nan 0.000 0.547 134 T N 2.468 117.065 114.554 0.071 0.000 2.845 134 T HA 0.387 4.738 4.350 0.001 0.000 0.288 134 T C 0.013 174.738 174.700 0.041 0.000 0.980 134 T CA -0.450 61.683 62.100 0.055 0.000 1.071 134 T CB 0.746 69.650 68.868 0.060 0.000 0.941 134 T HN 0.844 nan 8.240 nan 0.000 0.487 135 D N 1.802 122.216 120.400 0.023 0.000 2.447 135 D HA 0.352 4.992 4.640 0.001 0.000 0.265 135 D C 1.335 177.648 176.300 0.021 0.000 1.250 135 D CA -0.601 53.407 54.000 0.014 0.000 1.046 135 D CB 0.303 41.099 40.800 -0.006 0.000 1.095 135 D HN 0.402 nan 8.370 nan 0.000 0.555 136 A N -0.546 122.284 122.820 0.017 0.000 2.121 136 A HA -0.038 4.282 4.320 0.001 0.000 0.218 136 A C 1.848 179.443 177.584 0.019 0.000 1.154 136 A CA 1.541 53.591 52.037 0.021 0.000 0.679 136 A CB -0.883 18.128 19.000 0.018 0.000 0.795 136 A HN 0.581 nan 8.150 nan 0.000 0.458 137 S N -2.490 113.218 115.700 0.013 0.000 2.556 137 S HA 0.417 4.888 4.470 0.001 0.000 0.216 137 S C 1.251 175.860 174.600 0.015 0.000 0.970 137 S CA 0.908 59.115 58.200 0.012 0.000 0.912 137 S CB -0.053 63.150 63.200 0.005 0.000 0.790 137 S HN 1.803 nan 8.310 nan 0.000 0.504 138 G N -0.263 108.549 108.800 0.020 0.000 2.141 138 G HA2 0.000 3.961 3.960 0.001 0.000 0.231 138 G HA3 0.000 3.961 3.960 0.001 0.000 0.231 138 G C 0.280 175.195 174.900 0.024 0.000 0.984 138 G CA -0.279 44.836 45.100 0.026 0.000 0.660 138 G HN 1.140 nan 8.290 nan 0.000 0.525 139 G N -0.949 107.862 108.800 0.017 0.000 2.685 139 G HA2 0.711 4.672 3.960 0.001 0.000 0.298 139 G HA3 0.711 4.672 3.960 0.001 0.000 0.298 139 G C -0.262 174.645 174.900 0.012 0.000 1.277 139 G CA -1.109 44.000 45.100 0.015 0.000 0.986 139 G HN 0.588 nan 8.290 nan 0.000 0.487 140 I N 1.586 122.164 120.570 0.012 0.000 2.371 140 I HA 0.405 4.575 4.170 0.001 0.000 0.290 140 I C 0.648 176.734 176.117 -0.051 0.000 1.028 140 I CA -0.015 61.282 61.300 -0.005 0.000 1.345 140 I CB 1.218 39.235 38.000 0.029 0.000 1.407 140 I HN 0.594 nan 8.210 nan 0.000 0.501 141 S N 4.267 119.917 115.700 -0.084 0.000 2.776 141 S HA 0.199 4.669 4.470 0.001 0.000 0.292 141 S C 0.432 174.935 174.600 -0.163 0.000 1.187 141 S CA -0.780 57.355 58.200 -0.108 0.000 0.834 141 S CB 1.426 64.583 63.200 -0.072 0.000 1.199 141 S HN 0.592 nan 8.310 nan 0.000 0.514 142 Q N 0.599 120.303 119.800 -0.159 0.000 2.368 142 Q HA -0.114 4.226 4.340 0.001 0.000 0.210 142 Q C 0.719 176.621 176.000 -0.163 0.000 0.982 142 Q CA 1.635 57.323 55.803 -0.191 0.000 0.884 142 Q CB -0.711 27.935 28.738 -0.153 0.000 0.933 142 Q HN 0.753 nan 8.270 nan 0.000 0.460 143 E N 1.176 121.308 120.200 -0.113 0.000 2.358 143 E HA 0.081 4.432 4.350 0.001 0.000 0.195 143 E C 0.394 176.949 176.600 -0.075 0.000 1.010 143 E CA 0.249 56.602 56.400 -0.079 0.000 0.856 143 E CB 0.067 29.738 29.700 -0.049 0.000 0.795 143 E HN 0.301 nan 8.360 nan 0.000 0.504 144 S N -0.256 115.384 115.700 -0.100 0.000 2.617 144 S HA 0.497 4.968 4.470 0.001 0.000 0.259 144 S C 0.691 175.233 174.600 -0.097 0.000 1.301 144 S CA 0.001 58.157 58.200 -0.073 0.000 0.984 144 S CB 1.300 64.461 63.200 -0.065 0.000 0.954 144 S HN 0.346 nan 8.310 nan 0.000 0.572 145 G N -0.642 108.156 108.800 -0.003 0.000 2.933 145 G HA2 0.484 4.445 3.960 0.001 0.000 0.203 145 G HA3 0.484 4.445 3.960 0.001 0.000 0.203 145 G C -1.759 173.274 174.900 0.223 0.000 1.170 145 G CA -0.589 44.567 45.100 0.093 0.000 0.880 145 G HN 0.451 nan 8.290 nan 0.000 0.573 146 L N 0.905 122.266 121.223 0.231 0.000 2.313 146 L HA 0.572 4.912 4.340 0.001 0.000 0.282 146 L C -0.389 176.517 176.870 0.061 0.000 1.092 146 L CA -0.483 54.452 54.840 0.158 0.000 0.831 146 L CB 0.767 42.886 42.059 0.101 0.000 1.159 146 L HN 0.389 nan 8.230 nan 0.000 0.442 147 L N 6.190 127.432 121.223 0.032 0.000 2.295 147 L HA 0.554 4.895 4.340 0.001 0.000 0.281 147 L C -0.367 176.478 176.870 -0.043 0.000 1.018 147 L CA -0.417 54.415 54.840 -0.013 0.000 0.841 147 L CB 1.467 43.534 42.059 0.013 0.000 1.218 147 L HN 0.418 nan 8.230 nan 0.000 0.424 148 V N 3.338 123.207 119.914 -0.075 0.000 2.547 148 V HA 0.889 5.010 4.120 0.001 0.000 0.299 148 V C 0.403 176.423 176.094 -0.124 0.000 1.040 148 V CA 0.314 62.564 62.300 -0.083 0.000 0.913 148 V CB 1.372 33.156 31.823 -0.066 0.000 0.992 148 V HN 1.237 nan 8.190 nan 0.000 0.449 149 S N 3.569 119.163 115.700 -0.176 0.000 3.144 149 S HA -0.321 4.150 4.470 0.001 0.000 0.629 149 S C 0.047 174.491 174.600 -0.259 0.000 2.962 149 S CA 1.394 59.379 58.200 -0.358 0.000 3.700 149 S CB -1.979 61.008 63.200 -0.354 0.000 0.286 149 S HN 1.680 nan 8.310 nan 0.000 1.464 150 Y N 3.270 123.572 120.300 0.003 0.000 3.040 150 Y HA 0.493 5.043 4.550 0.001 0.000 0.392 150 Y C 1.901 177.932 175.900 0.217 0.000 1.105 150 Y CA 0.101 58.238 58.100 0.061 0.000 1.950 150 Y CB -0.498 37.943 38.460 -0.031 0.000 2.014 150 Y HN 1.479 nan 8.280 nan 0.000 0.433 151 G N -1.163 107.809 108.800 0.286 0.000 2.159 151 G HA2 -0.208 3.753 3.960 0.001 0.000 0.170 151 G HA3 -0.208 3.753 3.960 0.001 0.000 0.170 151 G C -0.424 174.512 174.900 0.059 0.000 1.007 151 G CA -0.367 44.938 45.100 0.342 0.000 0.672 151 G HN 0.160 nan 8.290 nan 0.000 0.507 152 V N 2.160 121.947 119.914 -0.212 0.000 2.364 152 V HA 0.244 4.364 4.120 0.001 0.000 0.252 152 V C 0.658 176.420 176.094 -0.554 0.000 1.075 152 V CA -0.434 61.373 62.300 -0.822 0.000 1.033 152 V CB 0.823 32.296 31.823 -0.583 0.000 1.116 152 V HN 0.412 nan 8.190 nan 0.000 0.488 153 N N 5.166 123.541 118.700 -0.542 0.000 2.482 153 N HA 0.228 4.969 4.740 0.001 0.000 0.242 153 N C 0.790 176.257 175.510 -0.071 0.000 1.100 153 N CA -0.071 52.895 53.050 -0.141 0.000 0.946 153 N CB 1.076 39.587 38.487 0.040 0.000 1.227 153 N HN 0.596 nan 8.380 nan 0.000 0.508 154 L N 2.281 123.473 121.223 -0.053 0.000 2.156 154 L HA -0.058 4.283 4.340 0.001 0.000 0.208 154 L C 2.325 179.216 176.870 0.035 0.000 1.095 154 L CA 0.528 55.370 54.840 0.005 0.000 0.770 154 L CB -0.189 41.870 42.059 0.000 0.000 0.914 154 L HN 0.438 nan 8.230 nan 0.000 0.439 155 R N 1.056 121.583 120.500 0.045 0.000 2.083 155 R HA -0.170 4.171 4.340 0.001 0.000 0.237 155 R C 2.057 178.384 176.300 0.045 0.000 1.137 155 R CA 2.356 58.484 56.100 0.045 0.000 0.951 155 R CB -0.799 29.529 30.300 0.047 0.000 0.851 155 R HN 0.416 nan 8.270 nan 0.000 0.434 156 T N -2.099 112.496 114.554 0.069 0.000 3.086 156 T HA 0.192 4.543 4.350 0.001 0.000 0.250 156 T C 0.733 175.493 174.700 0.100 0.000 1.074 156 T CA -0.342 61.803 62.100 0.076 0.000 0.988 156 T CB -0.218 68.702 68.868 0.087 0.000 0.988 156 T HN 0.161 nan 8.240 nan 0.000 0.530 157 L N 4.404 125.705 121.223 0.130 0.000 2.597 157 L HA 0.227 4.567 4.340 0.001 0.000 0.271 157 L C 0.660 177.601 176.870 0.119 0.000 1.157 157 L CA -0.274 54.678 54.840 0.187 0.000 0.928 157 L CB 0.224 42.431 42.059 0.246 0.000 1.216 157 L HN 0.386 nan 8.230 nan 0.000 0.481 158 T N 2.025 116.646 114.554 0.111 0.000 2.868 158 T HA 0.276 4.627 4.350 0.001 0.000 0.292 158 T C -1.686 173.089 174.700 0.125 0.000 1.028 158 T CA -1.522 60.630 62.100 0.085 0.000 1.059 158 T CB 0.960 69.865 68.868 0.062 0.000 0.991 158 T HN 0.413 nan 8.240 nan 0.000 0.531 159 P HA -0.031 nan 4.420 nan 0.000 0.216 159 P C 1.847 179.243 177.300 0.161 0.000 1.153 159 P CA 1.418 64.598 63.100 0.134 0.000 0.858 159 P CB -0.465 31.282 31.700 0.077 0.000 0.789 160 G N -1.022 107.840 108.800 0.103 0.000 2.446 160 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 160 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 160 G C 1.501 176.449 174.900 0.080 0.000 1.168 160 G CA 1.613 46.759 45.100 0.077 0.000 0.771 160 G HN 0.186 nan 8.290 nan 0.000 0.551 161 T N -0.283 114.325 114.554 0.090 0.000 2.746 161 T HA -0.146 4.204 4.350 0.001 0.000 0.267 161 T C 1.805 176.586 174.700 0.135 0.000 1.039 161 T CA 1.012 63.155 62.100 0.071 0.000 1.142 161 T CB -0.298 68.597 68.868 0.044 0.000 0.866 161 T HN 0.494 nan 8.240 nan 0.000 0.444 162 W N 1.959 123.271 121.300 0.020 0.000 2.318 162 W HA -0.197 4.464 4.660 0.001 0.000 0.313 162 W C 2.062 178.596 176.519 0.025 0.000 1.221 162 W CA 1.284 58.648 57.345 0.032 0.000 1.266 162 W CB -0.119 29.361 29.460 0.034 0.000 1.150 162 W HN 0.290 nan 8.180 nan 0.000 0.496 163 Q N -0.218 119.628 119.800 0.078 0.000 2.230 163 Q HA -0.018 4.322 4.340 0.001 0.000 0.202 163 Q C 1.262 177.221 176.000 -0.068 0.000 0.963 163 Q CA 1.159 56.953 55.803 -0.015 0.000 0.866 163 Q CB -0.550 28.221 28.738 0.056 0.000 0.931 163 Q HN 0.139 nan 8.270 nan 0.000 0.452 167 L N 4.500 125.660 121.223 -0.105 0.000 2.410 167 L HA 0.748 5.089 4.340 0.001 0.000 0.270 167 L C -2.622 174.218 176.870 -0.050 0.000 0.983 167 L CA -1.982 52.812 54.840 -0.077 0.000 0.822 167 L CB 1.708 43.688 42.059 -0.131 0.000 1.285 167 L HN 0.152 nan 8.230 nan 0.000 0.409 168 P HA 0.127 nan 4.420 nan 0.000 0.266 168 P C -0.029 177.278 177.300 0.013 0.000 1.195 168 P CA -0.044 63.065 63.100 0.014 0.000 0.768 168 P CB 0.547 32.273 31.700 0.044 0.000 0.838 169 E N 1.549 121.758 120.200 0.015 0.000 2.265 169 E HA -0.157 4.194 4.350 0.001 0.000 0.196 169 E C 0.831 177.456 176.600 0.041 0.000 0.996 169 E CA 1.186 57.600 56.400 0.023 0.000 0.832 169 E CB -0.238 29.475 29.700 0.022 0.000 0.756 169 E HN 0.499 nan 8.360 nan 0.000 0.491 170 D N 0.641 121.065 120.400 0.041 0.000 2.149 170 D HA -0.054 4.586 4.640 0.001 0.000 0.201 170 D C 2.141 178.475 176.300 0.057 0.000 0.972 170 D CA 0.578 54.605 54.000 0.045 0.000 0.835 170 D CB -0.099 40.724 40.800 0.039 0.000 0.966 170 D HN 0.242 nan 8.370 nan 0.000 0.476 171 I N 0.959 121.564 120.570 0.058 0.000 2.202 171 I HA -0.218 3.953 4.170 0.001 0.000 0.242 171 I C 2.488 178.668 176.117 0.104 0.000 1.091 171 I CA 0.823 62.164 61.300 0.069 0.000 1.368 171 I CB -0.300 37.738 38.000 0.062 0.000 1.058 171 I HN -0.064 nan 8.210 nan 0.000 0.410 172 K N 1.805 122.262 120.400 0.094 0.000 2.034 172 K HA -0.276 4.044 4.320 0.001 0.000 0.214 172 K C 2.181 178.936 176.600 0.258 0.000 1.051 172 K CA 2.138 58.527 56.287 0.171 0.000 0.931 172 K CB -0.207 32.327 32.500 0.056 0.000 0.715 172 K HN 0.323 nan 8.250 nan 0.000 0.446 173 A N 1.030 123.943 122.820 0.155 0.000 1.930 173 A HA -0.107 4.213 4.320 0.001 0.000 0.217 173 A C 2.044 179.687 177.584 0.098 0.000 1.175 173 A CA 1.224 53.336 52.037 0.125 0.000 0.627 173 A CB -0.524 18.525 19.000 0.081 0.000 0.815 173 A HN 0.426 nan 8.150 nan 0.000 0.443 174 L N -0.711 120.564 121.223 0.087 0.000 2.046 174 L HA -0.062 4.278 4.340 0.001 0.000 0.208 174 L C 2.178 179.088 176.870 0.067 0.000 1.077 174 L CA 1.968 56.845 54.840 0.061 0.000 0.747 174 L CB -0.248 41.841 42.059 0.050 0.000 0.896 174 L HN 0.131 nan 8.230 nan 0.000 0.432 175 V N -0.864 119.121 119.914 0.119 0.000 3.565 175 V HA 0.153 4.273 4.120 0.001 0.000 0.260 175 V C 2.297 178.441 176.094 0.082 0.000 1.231 175 V CA 0.861 63.232 62.300 0.118 0.000 1.100 175 V CB 0.113 32.036 31.823 0.167 0.000 0.807 175 V HN 0.576 nan 8.190 nan 0.000 0.454 176 G N 1.477 110.344 108.800 0.111 0.000 2.446 176 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 176 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 176 G C -0.256 174.526 174.900 -0.197 0.000 1.168 176 G CA 1.113 46.140 45.100 -0.121 0.000 0.771 176 G HN 0.517 nan 8.290 nan 0.000 0.551 177 P HA 0.061 nan 4.420 nan 0.000 0.228 177 P C 1.673 178.933 177.300 -0.067 0.000 1.151 177 P CA 1.375 64.431 63.100 -0.072 0.000 0.770 177 P CB -0.191 31.489 31.700 -0.032 0.000 0.786 178 G N -0.904 107.856 108.800 -0.066 0.000 2.838 178 G HA2 0.025 3.986 3.960 0.001 0.000 0.210 178 G HA3 0.025 3.986 3.960 0.001 0.000 0.210 178 G C 0.302 175.174 174.900 -0.047 0.000 1.153 178 G CA -0.018 45.060 45.100 -0.037 0.000 0.778 178 G HN 0.125 nan 8.290 nan 0.000 0.539 179 V N 1.385 121.217 119.914 -0.137 0.000 2.485 179 V HA 0.435 4.556 4.120 0.001 0.000 0.287 179 V C 1.623 177.651 176.094 -0.110 0.000 1.022 179 V CA 1.198 63.399 62.300 -0.164 0.000 1.067 179 V CB 0.304 31.886 31.823 -0.401 0.000 0.967 179 V HN 0.677 nan 8.190 nan 0.000 0.479 180 G N 4.250 113.024 108.800 -0.043 0.000 2.184 180 G HA2 -0.255 3.706 3.960 0.001 0.000 0.264 180 G HA3 -0.255 3.706 3.960 0.001 0.000 0.264 180 G C -0.096 174.806 174.900 0.003 0.000 0.975 180 G CA 0.299 45.386 45.100 -0.021 0.000 0.642 180 G HN 0.711 nan 8.290 nan 0.000 0.536 181 L N 1.362 122.605 121.223 0.032 0.000 2.360 181 L HA 0.636 4.977 4.340 0.001 0.000 0.276 181 L C 0.923 177.865 176.870 0.120 0.000 1.121 181 L CA -0.436 54.458 54.840 0.089 0.000 0.845 181 L CB 0.452 42.589 42.059 0.130 0.000 1.143 181 L HN 0.274 nan 8.230 nan 0.000 0.452 182 R N 3.722 124.250 120.500 0.046 0.000 2.459 182 R HA 0.196 4.536 4.340 0.001 0.000 0.281 182 R C 0.957 177.079 176.300 -0.297 0.000 1.050 182 R CA -0.899 55.149 56.100 -0.087 0.000 1.055 182 R CB 0.672 30.918 30.300 -0.089 0.000 1.045 182 R HN 0.551 nan 8.270 nan 0.000 0.495 183 L N 1.907 122.741 121.223 -0.648 0.000 2.129 183 L HA -0.231 4.110 4.340 0.001 0.000 0.212 183 L C 1.470 177.912 176.870 -0.712 0.000 1.087 183 L CA 1.906 55.995 54.840 -1.253 0.000 0.757 183 L CB -0.545 40.974 42.059 -0.901 0.000 0.896 183 L HN 0.746 nan 8.230 nan 0.000 0.434 184 D N -1.573 118.611 120.400 -0.360 0.000 2.328 184 D HA 0.127 4.767 4.640 0.001 0.000 0.221 184 D C 0.848 177.097 176.300 -0.084 0.000 1.072 184 D CA 0.297 54.180 54.000 -0.194 0.000 0.850 184 D CB -0.336 40.375 40.800 -0.148 0.000 0.922 184 D HN 0.175 nan 8.370 nan 0.000 0.516 185 A N 1.363 124.160 122.820 -0.039 0.000 2.445 185 A HA 0.355 4.676 4.320 0.001 0.000 0.242 185 A C -1.233 176.400 177.584 0.081 0.000 1.075 185 A CA -0.897 51.165 52.037 0.042 0.000 0.777 185 A CB 0.429 19.485 19.000 0.094 0.000 1.013 185 A HN 0.003 nan 8.150 nan 0.000 0.493 186 P HA -0.131 nan 4.420 nan 0.000 0.218 186 P C 0.677 178.027 177.300 0.082 0.000 1.149 186 P CA 1.764 64.898 63.100 0.057 0.000 0.817 186 P CB -0.120 31.600 31.700 0.034 0.000 0.785 187 N N -2.206 116.547 118.700 0.088 0.000 2.322 187 N HA -0.006 4.734 4.740 0.001 0.000 0.194 187 N C 1.395 176.972 175.510 0.111 0.000 1.126 187 N CA -0.394 52.704 53.050 0.079 0.000 0.845 187 N CB -0.845 37.669 38.487 0.044 0.000 0.976 187 N HN -0.070 nan 8.380 nan 0.000 0.475 188 F N 1.675 121.644 119.950 0.033 0.000 2.043 188 F HA -0.238 4.290 4.527 0.001 0.000 0.297 188 F C 2.605 178.491 175.800 0.144 0.000 1.121 188 F CA 1.473 59.505 58.000 0.053 0.000 1.199 188 F CB -0.673 38.328 39.000 0.002 0.000 0.968 188 F HN 0.112 nan 8.300 nan 0.000 0.478 189 S N -0.023 115.815 115.700 0.231 0.000 2.372 189 S HA -0.274 4.197 4.470 0.001 0.000 0.227 189 S C 1.785 176.420 174.600 0.058 0.000 1.044 189 S CA 1.993 60.315 58.200 0.204 0.000 1.050 189 S CB -0.626 62.690 63.200 0.193 0.000 0.901 189 S HN 0.516 nan 8.310 nan 0.000 0.447 190 D N 0.197 120.611 120.400 0.023 0.000 2.097 190 D HA -0.043 4.597 4.640 0.001 0.000 0.197 190 D C 2.108 178.381 176.300 -0.045 0.000 0.984 190 D CA 1.122 55.114 54.000 -0.012 0.000 0.826 190 D CB -0.661 40.139 40.800 -0.000 0.000 0.973 190 D HN 0.295 nan 8.370 nan 0.000 0.460 191 V N 1.014 120.888 119.914 -0.066 0.000 2.358 191 V HA -0.196 3.924 4.120 0.001 0.000 0.246 191 V C 2.199 178.245 176.094 -0.080 0.000 1.047 191 V CA 1.244 63.496 62.300 -0.079 0.000 1.035 191 V CB -0.646 31.126 31.823 -0.084 0.000 0.658 191 V HN 0.174 nan 8.190 nan 0.000 0.452 192 F N 1.386 121.095 119.950 -0.402 0.000 2.091 192 F HA -0.311 4.217 4.527 0.001 0.000 0.299 192 F C 2.583 178.277 175.800 -0.177 0.000 1.103 192 F CA 2.232 60.010 58.000 -0.370 0.000 1.228 192 F CB -0.187 38.455 39.000 -0.597 0.000 0.984 192 F HN 0.233 nan 8.300 nan 0.000 0.477 193 N N -0.347 118.198 118.700 -0.257 0.000 2.142 193 N HA -0.172 4.569 4.740 0.001 0.000 0.186 193 N C 1.586 176.984 175.510 -0.187 0.000 1.023 193 N CA 1.987 54.850 53.050 -0.310 0.000 0.852 193 N CB -0.246 38.123 38.487 -0.197 0.000 0.998 193 N HN 0.292 nan 8.380 nan 0.000 0.424 194 T N 1.653 116.139 114.554 -0.113 0.000 2.708 194 T HA -0.044 4.307 4.350 0.001 0.000 0.266 194 T C 2.084 176.745 174.700 -0.064 0.000 1.037 194 T CA 1.078 63.134 62.100 -0.074 0.000 1.146 194 T CB -0.117 68.723 68.868 -0.046 0.000 0.865 194 T HN 0.209 nan 8.240 nan 0.000 0.435 195 I N 0.730 121.268 120.570 -0.052 0.000 2.142 195 I HA -0.164 4.007 4.170 0.001 0.000 0.240 195 I C 2.732 178.820 176.117 -0.049 0.000 1.078 195 I CA 1.256 62.539 61.300 -0.027 0.000 1.343 195 I CB -0.330 37.674 38.000 0.006 0.000 1.046 195 I HN 0.140 nan 8.210 nan 0.000 0.405 196 K N 0.851 121.197 120.400 -0.091 0.000 2.063 196 K HA -0.181 4.139 4.320 0.001 0.000 0.208 196 K C 2.067 178.600 176.600 -0.113 0.000 1.048 196 K CA 1.989 58.202 56.287 -0.124 0.000 0.928 196 K CB -0.009 32.338 32.500 -0.255 0.000 0.713 196 K HN 0.275 nan 8.250 nan 0.000 0.442 197 S N -0.799 114.832 115.700 -0.115 0.000 2.496 197 S HA 0.010 4.481 4.470 0.001 0.000 0.224 197 S C 1.611 176.173 174.600 -0.063 0.000 0.996 197 S CA 0.703 58.848 58.200 -0.091 0.000 0.927 197 S CB 0.571 63.716 63.200 -0.091 0.000 0.774 197 S HN 0.518 nan 8.310 nan 0.000 0.524 198 G N 0.538 109.308 108.800 -0.050 0.000 2.921 198 G HA2 0.348 4.308 3.960 0.001 0.000 0.213 198 G HA3 0.348 4.308 3.960 0.001 0.000 0.213 198 G C 0.311 175.200 174.900 -0.019 0.000 1.143 198 G CA -0.295 44.788 45.100 -0.030 0.000 0.764 198 G HN 0.298 nan 8.290 nan 0.000 0.542 199 L N 0.524 121.731 121.223 -0.026 0.000 2.418 199 L HA 0.573 4.913 4.340 0.001 0.000 0.265 199 L C 0.498 177.358 176.870 -0.017 0.000 1.143 199 L CA -0.446 54.383 54.840 -0.018 0.000 0.809 199 L CB 1.168 43.210 42.059 -0.029 0.000 1.124 199 L HN 0.061 nan 8.230 nan 0.000 0.456 200 R N -0.239 120.260 120.500 -0.001 0.000 2.836 200 R HA 0.166 4.506 4.340 0.001 0.000 0.269 200 R C 0.045 176.369 176.300 0.040 0.000 1.010 200 R CA -0.775 55.332 56.100 0.013 0.000 0.930 200 R CB 1.215 31.521 30.300 0.010 0.000 1.218 200 R HN 0.401 nan 8.270 nan 0.000 0.473 201 Y N 1.282 121.528 120.300 -0.090 0.000 2.069 201 Y HA -0.329 4.221 4.550 0.001 0.000 0.278 201 Y C 2.274 178.109 175.900 -0.109 0.000 1.175 201 Y CA 2.873 60.923 58.100 -0.083 0.000 1.134 201 Y CB -0.304 38.081 38.460 -0.126 0.000 0.965 201 Y HN 0.793 nan 8.280 nan 0.000 0.498 202 T N -3.265 111.317 114.554 0.046 0.000 2.746 202 T HA -0.195 4.155 4.350 0.001 0.000 0.267 202 T C 1.813 176.614 174.700 0.169 0.000 1.039 202 T CA 2.066 64.095 62.100 -0.118 0.000 1.142 202 T CB -1.360 67.178 68.868 -0.550 0.000 0.866 202 T HN 0.566 nan 8.240 nan 0.000 0.444 203 T N 0.192 114.801 114.554 0.091 0.000 2.942 203 T HA 0.344 4.695 4.350 0.001 0.000 0.265 203 T C 2.330 177.066 174.700 0.061 0.000 1.062 203 T CA 0.719 62.878 62.100 0.098 0.000 1.139 203 T CB -0.680 68.230 68.868 0.069 0.000 0.883 203 T HN 0.497 nan 8.240 nan 0.000 0.468 204 A N 1.434 124.260 122.820 0.011 0.000 1.898 204 A HA 0.088 4.408 4.320 0.001 0.000 0.216 204 A C 2.589 180.151 177.584 -0.037 0.000 1.181 204 A CA 1.489 53.500 52.037 -0.043 0.000 0.620 204 A CB -1.100 17.835 19.000 -0.107 0.000 0.819 204 A HN 0.395 nan 8.150 nan 0.000 0.442 205 V N -0.112 119.799 119.914 -0.005 0.000 2.343 205 V HA -0.234 3.886 4.120 0.001 0.000 0.247 205 V C 2.712 178.865 176.094 0.099 0.000 1.051 205 V CA 2.449 64.784 62.300 0.058 0.000 1.036 205 V CB -1.371 30.565 31.823 0.188 0.000 0.654 205 V HN 0.602 nan 8.190 nan 0.000 0.451 206 T N 0.524 115.168 114.554 0.149 0.000 2.746 206 T HA -0.194 4.157 4.350 0.001 0.000 0.267 206 T C 1.888 176.637 174.700 0.082 0.000 1.039 206 T CA 1.874 64.044 62.100 0.117 0.000 1.142 206 T CB -0.332 68.620 68.868 0.140 0.000 0.866 206 T HN 0.324 nan 8.240 nan 0.000 0.444 207 L N 1.128 122.392 121.223 0.069 0.000 2.027 207 L HA 0.070 4.411 4.340 0.001 0.000 0.206 207 L C 2.194 179.118 176.870 0.090 0.000 1.074 207 L CA 1.421 56.300 54.840 0.065 0.000 0.745 207 L CB -0.883 41.198 42.059 0.036 0.000 0.898 207 L HN 0.184 nan 8.230 nan 0.000 0.433 208 L N -0.780 120.478 121.223 0.059 0.000 2.043 208 L HA -0.229 4.112 4.340 0.001 0.000 0.212 208 L C 2.245 179.276 176.870 0.267 0.000 1.075 208 L CA 1.984 56.889 54.840 0.108 0.000 0.752 208 L CB -0.576 41.441 42.059 -0.070 0.000 0.891 208 L HN 0.316 nan 8.230 nan 0.000 0.432 209 L N -1.026 120.298 121.223 0.168 0.000 2.109 209 L HA -0.079 4.261 4.340 0.001 0.000 0.207 209 L C 2.708 179.697 176.870 0.199 0.000 1.086 209 L CA 0.905 55.868 54.840 0.205 0.000 0.760 209 L CB -1.025 41.097 42.059 0.104 0.000 0.910 209 L HN 0.382 nan 8.230 nan 0.000 0.437 210 A N -0.118 122.789 122.820 0.145 0.000 1.892 210 A HA -0.313 4.007 4.320 0.001 0.000 0.218 210 A C 2.203 179.871 177.584 0.140 0.000 1.188 210 A CA 1.926 54.026 52.037 0.105 0.000 0.631 210 A CB -0.970 18.067 19.000 0.061 0.000 0.822 210 A HN 0.454 nan 8.150 nan 0.000 0.447 211 Y N -0.817 119.504 120.300 0.035 0.000 2.089 211 Y HA -0.196 4.354 4.550 0.001 0.000 0.282 211 Y C 1.967 177.847 175.900 -0.033 0.000 1.139 211 Y CA 2.080 60.157 58.100 -0.038 0.000 1.123 211 Y CB -0.598 37.778 38.460 -0.140 0.000 0.980 211 Y HN 0.254 nan 8.280 nan 0.000 0.493 212 F N -0.103 119.983 119.950 0.227 0.000 2.451 212 F HA -0.044 4.483 4.527 0.001 0.000 0.299 212 F C 2.360 178.286 175.800 0.211 0.000 1.101 212 F CA 0.982 59.082 58.000 0.167 0.000 1.436 212 F CB -0.658 38.492 39.000 0.250 0.000 1.074 212 F HN 0.186 nan 8.300 nan 0.000 0.553 213 A N -0.973 122.014 122.820 0.279 0.000 2.178 213 A HA 0.427 4.748 4.320 0.001 0.000 0.211 213 A C 2.029 179.664 177.584 0.084 0.000 1.157 213 A CA 1.043 53.195 52.037 0.192 0.000 0.780 213 A CB -0.550 18.526 19.000 0.128 0.000 0.828 213 A HN 0.230 nan 8.150 nan 0.000 0.476 214 A N -0.157 122.673 122.820 0.016 0.000 2.211 214 A HA 0.415 4.736 4.320 0.001 0.000 0.208 214 A C 0.880 178.410 177.584 -0.091 0.000 1.250 214 A CA 0.041 52.055 52.037 -0.039 0.000 0.935 214 A CB -0.440 18.532 19.000 -0.046 0.000 0.982 214 A HN 0.642 nan 8.150 nan 0.000 0.490 215 I N -2.347 118.105 120.570 -0.198 0.000 2.775 215 I HA 0.437 4.607 4.170 0.001 0.000 0.290 215 I C 1.188 177.258 176.117 -0.077 0.000 1.203 215 I CA 0.786 61.944 61.300 -0.238 0.000 1.433 215 I CB 0.159 37.901 38.000 -0.431 0.000 1.354 215 I HN 0.502 nan 8.210 nan 0.000 0.579 216 G N 3.122 111.888 108.800 -0.056 0.000 2.308 216 G HA2 -0.290 3.671 3.960 0.001 0.000 0.221 216 G HA3 -0.290 3.671 3.960 0.001 0.000 0.221 216 G C 0.421 175.312 174.900 -0.016 0.000 1.032 216 G CA 0.639 45.726 45.100 -0.022 0.000 0.623 216 G HN 1.916 nan 8.290 nan 0.000 0.506 217 S N 0.000 115.688 115.700 -0.020 0.000 2.498 217 S HA 0.000 4.470 4.470 0.001 0.000 0.327 217 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 217 S CB 0.000 63.204 63.200 0.007 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517