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 1khr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 G N 3.190 112.050 108.800 0.100 0.000 2.340 2 G HA2 0.241 4.201 3.960 0.001 0.000 0.527 2 G HA3 0.241 4.201 3.960 0.001 0.000 0.527 2 G C -3.448 171.569 174.900 0.195 0.000 1.381 2 G CA -1.116 44.067 45.100 0.138 0.000 1.001 2 G HN 0.506 nan 8.290 nan 0.000 0.626 3 P HA 0.321 nan 4.420 nan 0.000 0.272 3 P C -0.370 177.134 177.300 0.341 0.000 1.240 3 P CA -0.696 62.580 63.100 0.293 0.000 0.791 3 P CB 0.461 32.368 31.700 0.346 0.000 0.978 4 N N 2.264 121.113 118.700 0.249 0.000 2.415 4 N HA 0.080 4.820 4.740 0.001 0.000 0.246 4 N C -1.600 173.976 175.510 0.110 0.000 1.078 4 N CA -2.176 50.967 53.050 0.155 0.000 0.942 4 N CB 0.310 38.861 38.487 0.107 0.000 1.140 4 N HN 0.157 nan 8.380 nan 0.000 0.501 5 P HA -0.166 nan 4.420 nan 0.000 0.225 5 P C 0.949 178.054 177.300 -0.326 0.000 1.141 5 P CA 1.081 63.740 63.100 -0.736 0.000 0.774 5 P CB 0.241 31.225 31.700 -1.194 0.000 0.760 6 M N -1.722 117.826 119.600 -0.087 0.000 2.502 6 M HA 0.081 4.562 4.480 0.001 0.000 0.243 6 M C 0.952 177.291 176.300 0.065 0.000 1.130 6 M CA 0.230 55.515 55.300 -0.024 0.000 1.055 6 M CB -0.277 32.312 32.600 -0.018 0.000 1.457 6 M HN -0.076 nan 8.290 nan 0.000 0.488 7 K N 0.925 121.417 120.400 0.153 0.000 2.298 7 K HA 0.214 4.535 4.320 0.001 0.000 0.280 7 K C 1.000 177.674 176.600 0.123 0.000 1.032 7 K CA -0.130 56.241 56.287 0.140 0.000 0.958 7 K CB 1.509 34.093 32.500 0.141 0.000 0.978 7 K HN 0.134 nan 8.250 nan 0.000 0.472 8 M N 1.902 121.518 119.600 0.027 0.000 2.123 8 M HA -0.111 4.370 4.480 0.001 0.000 0.263 8 M C 0.028 176.051 176.300 -0.461 0.000 1.069 8 M CA 1.649 56.848 55.300 -0.167 0.000 1.133 8 M CB 0.099 32.601 32.600 -0.164 0.000 1.356 8 M HN 0.480 nan 8.290 nan 0.000 0.415 9 Y N 0.206 120.487 120.300 -0.032 0.000 2.944 9 Y HA 0.218 4.769 4.550 0.001 0.000 0.335 9 Y C -1.619 174.192 175.900 -0.148 0.000 1.075 9 Y CA -2.333 55.709 58.100 -0.095 0.000 1.240 9 Y CB -0.313 38.118 38.460 -0.048 0.000 1.167 9 Y HN 0.122 nan 8.280 nan 0.000 0.555 10 P HA -0.214 nan 4.420 nan 0.000 0.214 10 P C 0.478 177.692 177.300 -0.144 0.000 1.163 10 P CA 1.447 64.368 63.100 -0.299 0.000 0.889 10 P CB 0.778 31.927 31.700 -0.918 0.000 0.790 11 I N -0.076 120.400 120.570 -0.157 0.000 2.945 11 I HA 0.065 4.236 4.170 0.001 0.000 0.292 11 I C 1.147 177.249 176.117 -0.026 0.000 1.093 11 I CA -0.175 61.075 61.300 -0.083 0.000 1.336 11 I CB 0.363 38.304 38.000 -0.098 0.000 1.435 11 I HN -0.103 nan 8.210 nan 0.000 0.593 12 E N 2.348 122.536 120.200 -0.019 0.000 2.207 12 E HA 0.374 4.725 4.350 0.001 0.000 0.270 12 E C 0.175 176.763 176.600 -0.019 0.000 0.927 12 E CA -0.417 55.977 56.400 -0.009 0.000 0.799 12 E CB 1.641 31.338 29.700 -0.005 0.000 1.172 12 E HN 0.876 nan 8.360 nan 0.000 0.404 13 G N 3.029 111.813 108.800 -0.027 0.000 2.295 13 G HA2 -0.258 3.702 3.960 0.001 0.000 0.287 13 G HA3 -0.258 3.702 3.960 0.001 0.000 0.287 13 G C -0.169 174.710 174.900 -0.036 0.000 1.055 13 G CA 0.466 45.544 45.100 -0.037 0.000 0.922 13 G HN 0.453 nan 8.290 nan 0.000 0.503 14 N N -0.924 117.754 118.700 -0.036 0.000 2.699 14 N HA 0.492 5.232 4.740 0.001 0.000 0.271 14 N C 0.404 175.922 175.510 0.013 0.000 1.216 14 N CA 0.372 53.413 53.050 -0.015 0.000 0.844 14 N CB 0.805 39.287 38.487 -0.008 0.000 1.462 14 N HN 0.581 nan 8.380 nan 0.000 0.555 15 K N 0.871 121.244 120.400 -0.044 0.000 2.493 15 K HA 0.144 4.465 4.320 0.001 0.000 0.207 15 K C 1.285 177.989 176.600 0.173 0.000 1.033 15 K CA 0.521 56.751 56.287 -0.094 0.000 1.161 15 K CB 0.020 32.334 32.500 -0.311 0.000 0.873 15 K HN 0.560 nan 8.250 nan 0.000 0.491 16 S N -0.852 114.928 115.700 0.134 0.000 2.506 16 S HA 0.117 4.588 4.470 0.001 0.000 0.230 16 S C 0.669 175.309 174.600 0.067 0.000 1.066 16 S CA 0.543 58.796 58.200 0.088 0.000 0.940 16 S CB 0.142 63.354 63.200 0.021 0.000 0.818 16 S HN 0.201 nan 8.310 nan 0.000 0.518 17 V N 4.478 124.424 119.914 0.055 0.000 2.461 17 V HA 0.458 4.578 4.120 0.001 0.000 0.275 17 V C -0.248 175.816 176.094 -0.050 0.000 1.047 17 V CA -0.510 61.789 62.300 -0.000 0.000 0.955 17 V CB 0.745 32.510 31.823 -0.097 0.000 0.988 17 V HN 0.682 nan 8.190 nan 0.000 0.471 18 Q N 4.254 124.023 119.800 -0.051 0.000 2.389 18 Q HA 0.561 4.902 4.340 0.001 0.000 0.277 18 Q C -1.505 174.489 176.000 -0.010 0.000 1.082 18 Q CA -0.800 54.885 55.803 -0.198 0.000 0.810 18 Q CB 2.278 30.877 28.738 -0.232 0.000 1.374 18 Q HN 0.537 nan 8.270 nan 0.000 0.422 19 F N 2.153 122.045 119.950 -0.095 0.000 2.424 19 F HA 0.240 4.768 4.527 0.001 0.000 0.356 19 F C 1.392 177.148 175.800 -0.073 0.000 1.110 19 F CA -0.749 57.215 58.000 -0.060 0.000 1.161 19 F CB 0.916 39.852 39.000 -0.106 0.000 1.115 19 F HN 0.581 nan 8.300 nan 0.000 0.507 20 I N 3.174 123.841 120.570 0.161 0.000 2.179 20 I HA -0.285 3.885 4.170 0.001 0.000 0.242 20 I C 2.560 178.699 176.117 0.037 0.000 1.088 20 I CA 1.132 62.479 61.300 0.078 0.000 1.357 20 I CB -0.335 37.682 38.000 0.029 0.000 1.051 20 I HN 0.635 nan 8.210 nan 0.000 0.409 21 K N 1.193 121.576 120.400 -0.028 0.000 2.032 21 K HA -0.222 4.099 4.320 0.001 0.000 0.218 21 K C -0.453 176.128 176.600 -0.031 0.000 1.054 21 K CA 2.408 58.658 56.287 -0.061 0.000 0.941 21 K CB -1.213 31.198 32.500 -0.148 0.000 0.720 21 K HN 0.193 nan 8.250 nan 0.000 0.449 22 P HA -0.183 nan 4.420 nan 0.000 0.216 22 P C 1.602 178.905 177.300 0.006 0.000 1.153 22 P CA 1.618 64.715 63.100 -0.006 0.000 0.858 22 P CB -0.173 31.533 31.700 0.010 0.000 0.789 23 I N -0.923 119.656 120.570 0.015 0.000 2.193 23 I HA -0.160 4.010 4.170 0.001 0.000 0.240 23 I C 2.530 178.661 176.117 0.022 0.000 1.084 23 I CA 1.237 62.551 61.300 0.025 0.000 1.365 23 I CB -0.634 37.390 38.000 0.041 0.000 1.064 23 I HN -0.169 nan 8.210 nan 0.000 0.410 24 L N 0.656 121.896 121.223 0.028 0.000 2.418 24 L HA -0.064 4.276 4.340 0.001 0.000 0.218 24 L C 3.032 179.905 176.870 0.005 0.000 1.125 24 L CA 0.897 55.747 54.840 0.017 0.000 0.835 24 L CB -1.106 40.973 42.059 0.034 0.000 0.953 24 L HN 0.324 nan 8.230 nan 0.000 0.454 25 E N 1.365 121.564 120.200 -0.001 0.000 2.130 25 E HA -0.258 4.092 4.350 0.001 0.000 0.196 25 E C 2.073 178.670 176.600 -0.005 0.000 0.998 25 E CA 1.765 58.160 56.400 -0.008 0.000 0.806 25 E CB -0.781 28.910 29.700 -0.016 0.000 0.738 25 E HN 0.560 nan 8.360 nan 0.000 0.459 26 K N 0.311 120.710 120.400 -0.002 0.000 3.025 26 K HA 0.578 4.898 4.320 0.001 0.000 0.260 26 K C 0.283 176.879 176.600 -0.006 0.000 1.023 26 K CA 0.260 56.546 56.287 -0.002 0.000 1.194 26 K CB -0.877 31.624 32.500 0.002 0.000 1.094 26 K HN 0.448 nan 8.250 nan 0.000 0.460 27 L N 0.177 121.397 121.223 -0.006 0.000 2.401 27 L HA 0.361 4.701 4.340 0.001 0.000 0.266 27 L C -0.156 176.706 176.870 -0.013 0.000 0.991 27 L CA -0.922 53.913 54.840 -0.009 0.000 0.818 27 L CB 2.517 44.578 42.059 0.004 0.000 1.321 27 L HN 0.379 nan 8.230 nan 0.000 0.413 28 E N 2.978 123.155 120.200 -0.039 0.000 2.338 28 E HA 0.053 4.403 4.350 0.001 0.000 0.272 28 E C -0.332 176.230 176.600 -0.063 0.000 1.029 28 E CA -0.065 56.302 56.400 -0.055 0.000 0.872 28 E CB 0.449 30.101 29.700 -0.081 0.000 1.015 28 E HN 0.517 nan 8.360 nan 0.000 0.417 29 N N 1.344 120.031 118.700 -0.021 0.000 2.758 29 N HA -0.161 4.580 4.740 0.001 0.000 0.248 29 N C -1.587 174.009 175.510 0.142 0.000 1.076 29 N CA 0.597 53.669 53.050 0.037 0.000 0.696 29 N CB -0.998 37.482 38.487 -0.012 0.000 0.979 29 N HN 0.129 nan 8.380 nan 0.000 0.550 30 V N 0.199 120.159 119.914 0.076 0.000 2.733 30 V HA 0.355 4.475 4.120 0.001 0.000 0.306 30 V C -0.190 175.913 176.094 0.015 0.000 1.084 30 V CA -0.658 61.677 62.300 0.057 0.000 0.905 30 V CB 2.637 34.494 31.823 0.057 0.000 1.010 30 V HN 0.089 nan 8.190 nan 0.000 0.424 31 E N 3.001 123.200 120.200 -0.002 0.000 2.216 31 E HA 0.633 4.984 4.350 0.001 0.000 0.260 31 E C -1.476 175.105 176.600 -0.031 0.000 0.880 31 E CA -0.410 55.980 56.400 -0.017 0.000 0.765 31 E CB 2.532 32.221 29.700 -0.019 0.000 1.174 31 E HN 0.430 nan 8.360 nan 0.000 0.417 32 V N 2.400 122.291 119.914 -0.039 0.000 2.555 32 V HA 0.499 4.619 4.120 0.001 0.000 0.302 32 V C 0.771 176.808 176.094 -0.094 0.000 1.038 32 V CA -0.701 61.566 62.300 -0.056 0.000 0.887 32 V CB 1.861 33.662 31.823 -0.037 0.000 0.991 32 V HN 0.777 nan 8.190 nan 0.000 0.434 33 G N 2.377 111.105 108.800 -0.121 0.000 2.653 33 G HA2 0.271 4.231 3.960 0.001 0.000 0.265 33 G HA3 0.271 4.231 3.960 0.001 0.000 0.265 33 G C 0.684 175.438 174.900 -0.244 0.000 1.237 33 G CA -0.140 44.863 45.100 -0.161 0.000 0.946 33 G HN 0.744 nan 8.290 nan 0.000 0.522 34 E N -0.513 119.494 120.200 -0.322 0.000 2.021 34 E HA -0.098 4.252 4.350 0.001 0.000 0.189 34 E C 1.761 177.805 176.600 -0.928 0.000 0.980 34 E CA 1.284 57.352 56.400 -0.552 0.000 0.803 34 E CB -0.212 29.187 29.700 -0.501 0.000 0.766 34 E HN 0.620 nan 8.360 nan 0.000 0.449 35 Y N 1.921 121.739 120.300 -0.803 0.000 2.482 35 Y HA 0.152 4.702 4.550 0.001 0.000 0.270 35 Y C 0.859 176.573 175.900 -0.310 0.000 1.152 35 Y CA -0.140 57.468 58.100 -0.820 0.000 1.292 35 Y CB 0.344 38.248 38.460 -0.925 0.000 1.070 35 Y HN -0.205 nan 8.280 nan 0.000 0.528 36 S N 1.511 117.126 115.700 -0.141 0.000 2.546 36 S HA 0.064 4.535 4.470 0.001 0.000 0.290 36 S C -0.468 174.257 174.600 0.207 0.000 1.290 36 S CA -0.166 58.062 58.200 0.046 0.000 1.069 36 S CB -0.444 62.709 63.200 -0.079 0.000 0.846 36 S HN 0.433 nan 8.310 nan 0.000 0.495 37 Y N 0.759 121.138 120.300 0.131 0.000 2.662 37 Y HA 0.790 5.341 4.550 0.000 0.000 0.335 37 Y C -1.100 174.811 175.900 0.019 0.000 1.066 37 Y CA -1.763 56.422 58.100 0.142 0.000 1.116 37 Y CB 0.989 39.551 38.460 0.170 0.000 1.308 37 Y HN 0.512 nan 8.280 nan 0.000 0.502 38 Y N 1.391 121.597 120.300 -0.157 0.000 2.354 38 Y HA 0.370 4.920 4.550 0.001 0.000 0.330 38 Y C -1.645 174.250 175.900 -0.008 0.000 1.011 38 Y CA -1.736 56.163 58.100 -0.336 0.000 1.099 38 Y CB 1.639 39.774 38.460 -0.542 0.000 1.179 38 Y HN 0.813 nan 8.280 nan 0.000 0.442 39 D N 4.300 124.377 120.400 -0.537 0.000 2.441 39 D HA 0.163 4.803 4.640 0.001 0.000 0.221 39 D C -0.214 175.662 176.300 -0.707 0.000 1.156 39 D CA 0.407 54.194 54.000 -0.355 0.000 0.896 39 D CB 0.753 41.510 40.800 -0.070 0.000 1.028 39 D HN 0.508 nan 8.370 nan 0.000 0.509 40 S N 2.891 118.240 115.700 -0.585 0.000 2.561 40 S HA -0.118 4.352 4.470 0.001 0.000 0.294 40 S C 1.205 175.709 174.600 -0.161 0.000 1.294 40 S CA 0.148 58.142 58.200 -0.345 0.000 1.055 40 S CB 0.552 63.746 63.200 -0.010 0.000 0.819 40 S HN 0.604 nan 8.310 nan 0.000 0.503 41 K N 2.591 122.969 120.400 -0.035 0.000 2.352 41 K HA 0.248 4.569 4.320 0.001 0.000 0.194 41 K C 0.437 177.058 176.600 0.035 0.000 1.038 41 K CA 0.565 56.859 56.287 0.012 0.000 1.023 41 K CB 0.261 32.798 32.500 0.062 0.000 0.840 41 K HN 0.540 nan 8.250 nan 0.000 0.519 42 N N -0.961 117.772 118.700 0.055 0.000 2.278 42 N HA 0.093 4.833 4.740 0.001 0.000 0.239 42 N C -0.214 175.334 175.510 0.063 0.000 1.411 42 N CA 0.676 53.756 53.050 0.051 0.000 0.908 42 N CB 1.330 39.847 38.487 0.051 0.000 1.307 42 N HN 0.315 nan 8.380 nan 0.000 0.522 43 G N 1.346 110.193 108.800 0.079 0.000 2.317 43 G HA2 -0.293 3.667 3.960 0.001 0.000 0.227 43 G HA3 -0.293 3.667 3.960 0.001 0.000 0.227 43 G C -0.014 174.973 174.900 0.145 0.000 1.042 43 G CA 0.341 45.498 45.100 0.096 0.000 0.623 43 G HN 0.428 nan 8.290 nan 0.000 0.509 44 E N 2.846 123.136 120.200 0.150 0.000 2.529 44 E HA 0.301 4.651 4.350 0.001 0.000 0.259 44 E C 0.589 177.349 176.600 0.266 0.000 0.966 44 E CA 0.868 57.371 56.400 0.173 0.000 0.937 44 E CB 0.064 29.853 29.700 0.148 0.000 0.923 44 E HN 0.839 nan 8.360 nan 0.000 0.468 45 T N 1.224 115.904 114.554 0.210 0.000 2.899 45 T HA 0.134 4.485 4.350 0.001 0.000 0.295 45 T C 0.819 175.623 174.700 0.174 0.000 1.033 45 T CA -0.723 61.517 62.100 0.233 0.000 1.084 45 T CB 0.407 69.369 68.868 0.156 0.000 0.979 45 T HN 0.424 nan 8.240 nan 0.000 0.532 46 F N 2.054 121.957 119.950 -0.079 0.000 2.250 46 F HA -0.120 4.407 4.527 0.000 0.000 0.301 46 F C 2.183 177.822 175.800 -0.267 0.000 1.077 46 F CA 1.669 59.417 58.000 -0.420 0.000 1.348 46 F CB -0.550 38.143 39.000 -0.512 0.000 1.040 46 F HN 0.825 nan 8.300 nan 0.000 0.509 47 D N -0.208 120.077 120.400 -0.192 0.000 2.221 47 D HA -0.220 4.421 4.640 0.001 0.000 0.204 47 D C 1.471 177.612 176.300 -0.265 0.000 0.982 47 D CA 1.028 54.886 54.000 -0.237 0.000 0.857 47 D CB -0.595 40.148 40.800 -0.095 0.000 0.934 47 D HN 0.329 nan 8.370 nan 0.000 0.475 48 K N -0.043 120.236 120.400 -0.202 0.000 2.439 48 K HA -0.030 4.290 4.320 0.001 0.000 0.197 48 K C 1.813 178.266 176.600 -0.245 0.000 1.041 48 K CA 0.438 56.626 56.287 -0.166 0.000 0.970 48 K CB 0.091 32.549 32.500 -0.070 0.000 0.773 48 K HN 0.222 nan 8.250 nan 0.000 0.479 49 Q N 0.319 119.866 119.800 -0.422 0.000 2.424 49 Q HA 0.159 4.499 4.340 0.001 0.000 0.204 49 Q C 0.694 176.397 176.000 -0.496 0.000 0.933 49 Q CA 0.346 55.869 55.803 -0.468 0.000 0.929 49 Q CB 0.244 28.586 28.738 -0.661 0.000 1.037 49 Q HN 0.331 nan 8.270 nan 0.000 0.511 50 I N 2.139 122.400 120.570 -0.515 0.000 2.312 50 I HA 0.175 4.345 4.170 0.001 0.000 0.291 50 I C -0.327 175.598 176.117 -0.320 0.000 1.031 50 I CA -0.257 60.794 61.300 -0.414 0.000 1.293 50 I CB 0.583 38.342 38.000 -0.403 0.000 1.403 50 I HN -0.157 nan 8.210 nan 0.000 0.484 51 L N 6.614 127.651 121.223 -0.309 0.000 2.334 51 L HA 0.461 4.801 4.340 0.001 0.000 0.273 51 L C -0.595 176.061 176.870 -0.356 0.000 1.013 51 L CA -1.005 53.575 54.840 -0.434 0.000 0.816 51 L CB 0.691 42.404 42.059 -0.577 0.000 1.278 51 L HN 0.530 nan 8.230 nan 0.000 0.431 52 Y N 0.336 120.484 120.300 -0.253 0.000 3.125 52 Y HA -0.280 4.270 4.550 0.000 0.000 0.200 52 Y C 0.283 175.716 175.900 -0.779 0.000 1.373 52 Y CA 0.293 58.054 58.100 -0.564 0.000 1.180 52 Y CB -2.099 36.184 38.460 -0.295 0.000 1.381 52 Y HN 0.589 nan 8.280 nan 0.000 0.501 53 H N 0.860 119.524 119.070 -0.676 0.000 2.690 53 H HA 0.374 4.930 4.556 0.001 0.000 0.280 53 H C -0.760 174.348 175.328 -0.366 0.000 1.138 53 H CA -0.731 55.049 56.048 -0.446 0.000 1.241 53 H CB 0.253 29.870 29.762 -0.240 0.000 1.394 53 H HN 0.340 nan 8.280 nan 0.000 0.489 54 Y N 5.687 125.992 120.300 0.009 0.000 2.342 54 Y HA 0.188 4.738 4.550 0.000 0.000 0.338 54 Y C -1.525 174.295 175.900 -0.133 0.000 0.965 54 Y CA -2.516 55.543 58.100 -0.068 0.000 1.159 54 Y CB 1.168 39.623 38.460 -0.009 0.000 1.157 54 Y HN 0.610 nan 8.280 nan 0.000 0.486 55 P HA -0.252 nan 4.420 nan 0.000 0.216 55 P C 1.622 178.914 177.300 -0.014 0.000 1.150 55 P CA 1.433 64.480 63.100 -0.089 0.000 0.843 55 P CB 0.505 32.157 31.700 -0.081 0.000 0.787 56 I N -0.649 119.937 120.570 0.028 0.000 2.248 56 I HA -0.240 3.930 4.170 0.001 0.000 0.248 56 I C 2.154 178.293 176.117 0.036 0.000 1.107 56 I CA 1.378 62.693 61.300 0.025 0.000 1.373 56 I CB -0.259 37.754 38.000 0.021 0.000 1.055 56 I HN -0.165 nan 8.210 nan 0.000 0.418 57 L N -0.201 121.063 121.223 0.067 0.000 2.478 57 L HA -0.061 4.279 4.340 0.001 0.000 0.223 57 L C 1.011 177.907 176.870 0.042 0.000 1.140 57 L CA 0.466 55.344 54.840 0.062 0.000 0.842 57 L CB -0.745 41.371 42.059 0.096 0.000 0.953 57 L HN 0.399 nan 8.230 nan 0.000 0.452 58 N N 0.488 119.204 118.700 0.027 0.000 2.708 58 N HA -0.169 4.572 4.740 0.001 0.000 0.251 58 N C -0.401 175.134 175.510 0.041 0.000 1.123 58 N CA 1.010 54.072 53.050 0.019 0.000 0.739 58 N CB -0.855 37.640 38.487 0.013 0.000 1.113 58 N HN 0.576 nan 8.380 nan 0.000 0.561 59 D N -0.322 120.122 120.400 0.073 0.000 2.302 59 D HA 0.283 4.924 4.640 0.001 0.000 0.248 59 D C 0.168 176.564 176.300 0.160 0.000 1.094 59 D CA 0.172 54.223 54.000 0.086 0.000 0.897 59 D CB 0.901 41.742 40.800 0.069 0.000 1.200 59 D HN 0.202 nan 8.370 nan 0.000 0.429 60 K N 0.482 120.936 120.400 0.091 0.000 2.208 60 K HA 0.551 4.871 4.320 0.001 0.000 0.247 60 K C -0.863 175.740 176.600 0.006 0.000 0.953 60 K CA -1.258 55.085 56.287 0.092 0.000 0.837 60 K CB 2.053 34.580 32.500 0.045 0.000 1.131 60 K HN 0.282 nan 8.250 nan 0.000 0.431 61 L N 2.048 123.261 121.223 -0.017 0.000 2.342 61 L HA 0.393 4.734 4.340 0.001 0.000 0.276 61 L C -1.430 175.411 176.870 -0.049 0.000 0.997 61 L CA -0.265 54.519 54.840 -0.093 0.000 0.838 61 L CB 0.970 42.901 42.059 -0.213 0.000 1.224 61 L HN 0.447 nan 8.230 nan 0.000 0.416 62 K N 5.741 126.111 120.400 -0.050 0.000 2.207 62 K HA 0.760 5.080 4.320 0.001 0.000 0.255 62 K C -1.241 175.324 176.600 -0.058 0.000 0.941 62 K CA -0.255 56.005 56.287 -0.046 0.000 0.825 62 K CB 2.146 34.621 32.500 -0.042 0.000 1.119 62 K HN 0.567 nan 8.250 nan 0.000 0.430 63 I N 2.185 122.717 120.570 -0.063 0.000 2.534 63 I HA 0.266 4.437 4.170 0.001 0.000 0.286 63 I C 0.655 176.704 176.117 -0.113 0.000 1.094 63 I CA -0.913 60.340 61.300 -0.079 0.000 1.055 63 I CB 1.965 39.935 38.000 -0.049 0.000 1.225 63 I HN 0.756 nan 8.210 nan 0.000 0.435 64 G N 5.713 114.418 108.800 -0.158 0.000 2.443 64 G HA2 0.140 4.100 3.960 0.001 0.000 0.286 64 G HA3 0.140 4.100 3.960 0.001 0.000 0.286 64 G C -0.057 174.722 174.900 -0.201 0.000 1.393 64 G CA -0.268 44.704 45.100 -0.214 0.000 1.080 64 G HN 0.572 nan 8.290 nan 0.000 0.566 65 K N -1.594 118.667 120.400 -0.232 0.000 2.106 65 K HA 0.443 4.763 4.320 0.001 0.000 0.246 65 K C -0.557 176.014 176.600 -0.049 0.000 0.987 65 K CA -0.711 55.456 56.287 -0.199 0.000 0.904 65 K CB 1.048 33.465 32.500 -0.138 0.000 1.071 65 K HN 0.299 nan 8.250 nan 0.000 0.453 66 F N -0.556 119.436 119.950 0.070 0.000 2.943 66 F HA -0.274 4.253 4.527 0.001 0.000 0.258 66 F C -0.213 175.641 175.800 0.090 0.000 0.995 66 F CA -0.196 57.902 58.000 0.163 0.000 0.896 66 F CB -1.577 37.558 39.000 0.225 0.000 0.821 66 F HN 0.340 nan 8.300 nan 0.000 0.828 67 C N 0.718 120.101 119.300 0.138 0.000 2.355 67 C HA 0.613 5.073 4.460 0.001 0.000 0.332 67 C C 0.774 175.760 174.990 -0.007 0.000 1.255 67 C CA -0.613 58.433 59.018 0.047 0.000 1.792 67 C CB 1.551 29.253 27.740 -0.063 0.000 2.300 67 C HN 0.480 nan 8.230 nan 0.000 0.515 68 S N 3.034 118.731 115.700 -0.005 0.000 2.423 68 S HA 0.487 4.957 4.470 0.001 0.000 0.317 68 S C -0.405 174.070 174.600 -0.209 0.000 1.065 68 S CA -0.155 57.908 58.200 -0.228 0.000 1.111 68 S CB -0.031 63.217 63.200 0.079 0.000 0.968 68 S HN 0.531 nan 8.310 nan 0.000 0.474 69 I N 3.313 123.548 120.570 -0.558 0.000 2.328 69 I HA 0.337 4.507 4.170 0.001 0.000 0.287 69 I C 1.104 177.129 176.117 -0.154 0.000 1.012 69 I CA -0.499 60.648 61.300 -0.255 0.000 1.195 69 I CB 1.162 38.962 38.000 -0.333 0.000 1.350 69 I HN 0.623 nan 8.210 nan 0.000 0.464 70 G N 7.616 116.417 108.800 0.002 0.000 2.636 70 G HA2 0.252 4.213 3.960 0.001 0.000 0.246 70 G HA3 0.252 4.213 3.960 0.001 0.000 0.246 70 G C -2.497 172.415 174.900 0.021 0.000 1.216 70 G CA -0.804 44.314 45.100 0.030 0.000 0.854 70 G HN 0.331 nan 8.290 nan 0.000 0.572 71 P HA 0.132 nan 4.420 nan 0.000 0.269 71 P C 0.946 178.325 177.300 0.132 0.000 1.209 71 P CA 1.151 64.225 63.100 -0.043 0.000 0.776 71 P CB 1.061 32.722 31.700 -0.065 0.000 0.876 72 G N 1.152 110.108 108.800 0.261 0.000 2.212 72 G HA2 -0.259 3.702 3.960 0.001 0.000 0.266 72 G HA3 -0.259 3.702 3.960 0.001 0.000 0.266 72 G C 0.177 175.196 174.900 0.198 0.000 0.978 72 G CA 0.114 45.339 45.100 0.209 0.000 0.632 72 G HN 0.559 nan 8.290 nan 0.000 0.537 73 V N 1.474 121.545 119.914 0.262 0.000 2.644 73 V HA 0.383 4.503 4.120 0.001 0.000 0.305 73 V C 0.972 177.158 176.094 0.153 0.000 1.053 73 V CA 1.429 63.842 62.300 0.188 0.000 1.186 73 V CB 1.230 33.178 31.823 0.208 0.000 0.895 73 V HN 0.362 nan 8.190 nan 0.000 0.490 74 T N 6.395 120.982 114.554 0.054 0.000 2.863 74 T HA 0.657 5.007 4.350 0.001 0.000 0.285 74 T C -0.427 174.241 174.700 -0.054 0.000 1.009 74 T CA -0.280 61.804 62.100 -0.026 0.000 0.989 74 T CB 1.086 69.938 68.868 -0.027 0.000 1.004 74 T HN 0.401 nan 8.240 nan 0.000 0.455 75 I N 4.154 124.644 120.570 -0.133 0.000 2.362 75 I HA 0.438 4.608 4.170 0.001 0.000 0.289 75 I C -0.457 175.583 176.117 -0.128 0.000 0.994 75 I CA -0.763 60.456 61.300 -0.134 0.000 1.158 75 I CB 1.383 39.266 38.000 -0.195 0.000 1.315 75 I HN 0.363 nan 8.210 nan 0.000 0.451 76 I N 6.743 127.272 120.570 -0.068 0.000 2.330 76 I HA 0.361 4.532 4.170 0.001 0.000 0.289 76 I C 0.098 176.195 176.117 -0.035 0.000 1.001 76 I CA -0.409 60.892 61.300 0.002 0.000 1.193 76 I CB 1.239 39.269 38.000 0.050 0.000 1.345 76 I HN 0.476 nan 8.210 nan 0.000 0.461 77 M N 4.483 124.060 119.600 -0.038 0.000 2.363 77 M HA 0.312 4.792 4.480 0.001 0.000 0.280 77 M C 1.352 177.633 176.300 -0.032 0.000 1.182 77 M CA -0.437 54.813 55.300 -0.084 0.000 0.974 77 M CB 0.256 32.752 32.600 -0.173 0.000 1.452 77 M HN 0.358 nan 8.290 nan 0.000 0.507 78 N N 0.635 119.319 118.700 -0.026 0.000 2.609 78 N HA -0.057 4.683 4.740 0.001 0.000 0.190 78 N C 1.315 176.825 175.510 0.001 0.000 1.157 78 N CA 0.740 53.784 53.050 -0.011 0.000 0.918 78 N CB -0.156 38.338 38.487 0.013 0.000 0.978 78 N HN 0.835 nan 8.380 nan 0.000 0.448 79 G N 0.256 109.042 108.800 -0.022 0.000 2.625 79 G HA2 -0.034 3.926 3.960 0.001 0.000 0.214 79 G HA3 -0.034 3.926 3.960 0.001 0.000 0.214 79 G C 1.268 176.211 174.900 0.071 0.000 1.132 79 G CA 0.655 45.805 45.100 0.083 0.000 0.782 79 G HN 0.355 nan 8.290 nan 0.000 0.538 80 A N -0.017 122.666 122.820 -0.229 0.000 2.348 80 A HA 0.286 4.606 4.320 0.001 0.000 0.224 80 A C 0.746 178.254 177.584 -0.127 0.000 1.227 80 A CA -0.434 51.331 52.037 -0.453 0.000 0.885 80 A CB 0.086 18.453 19.000 -1.056 0.000 0.933 80 A HN 0.202 nan 8.150 nan 0.000 0.506 81 N N 1.828 120.497 118.700 -0.051 0.000 2.452 81 N HA 0.075 4.816 4.740 0.001 0.000 0.266 81 N C -0.531 175.022 175.510 0.072 0.000 1.209 81 N CA 0.496 53.559 53.050 0.022 0.000 0.929 81 N CB 0.073 38.564 38.487 0.006 0.000 1.063 81 N HN 0.462 nan 8.380 nan 0.000 0.472 82 H N 0.983 120.015 119.070 -0.063 0.000 2.505 82 H HA 0.152 4.709 4.556 0.001 0.000 0.351 82 H C 0.619 175.935 175.328 -0.020 0.000 1.151 82 H CA -0.592 55.429 56.048 -0.046 0.000 1.339 82 H CB 1.846 31.579 29.762 -0.049 0.000 1.483 82 H HN 0.377 nan 8.280 nan 0.000 0.558 83 R N 2.746 123.296 120.500 0.084 0.000 2.643 83 R HA 0.059 4.399 4.340 0.001 0.000 0.270 83 R C 0.325 176.675 176.300 0.083 0.000 1.061 83 R CA 0.016 56.154 56.100 0.064 0.000 1.107 83 R CB 0.385 30.715 30.300 0.050 0.000 0.999 83 R HN 0.750 nan 8.270 nan 0.000 0.460 84 M N 2.263 121.898 119.600 0.058 0.000 3.262 84 M HA 0.199 4.679 4.480 0.001 0.000 0.450 84 M C -0.886 175.436 176.300 0.037 0.000 1.524 84 M CA -0.538 54.793 55.300 0.051 0.000 0.770 84 M CB 1.022 33.645 32.600 0.038 0.000 1.459 84 M HN 0.501 nan 8.290 nan 0.000 0.517 85 D N 1.322 121.744 120.400 0.036 0.000 2.317 85 D HA 0.181 4.821 4.640 0.001 0.000 0.211 85 D C 1.173 177.489 176.300 0.027 0.000 0.966 85 D CA 1.165 55.180 54.000 0.026 0.000 0.876 85 D CB 0.555 41.369 40.800 0.023 0.000 0.927 85 D HN 0.582 nan 8.370 nan 0.000 0.519 86 G N 0.203 109.027 108.800 0.040 0.000 3.433 86 G HA2 0.233 4.193 3.960 0.001 0.000 0.173 86 G HA3 0.233 4.193 3.960 0.001 0.000 0.173 86 G C -0.837 174.102 174.900 0.064 0.000 1.196 86 G CA -0.123 45.002 45.100 0.043 0.000 1.062 86 G HN 0.146 nan 8.290 nan 0.000 0.699 87 S N 0.079 115.834 115.700 0.093 0.000 2.576 87 S HA 0.381 4.851 4.470 0.001 0.000 0.276 87 S C 1.374 176.065 174.600 0.152 0.000 1.339 87 S CA 0.747 59.025 58.200 0.130 0.000 1.039 87 S CB 0.832 64.154 63.200 0.203 0.000 0.902 87 S HN 1.024 nan 8.310 nan 0.000 0.516 88 T N 2.352 116.991 114.554 0.142 0.000 3.145 88 T HA 0.179 4.529 4.350 0.001 0.000 0.255 88 T C -0.010 174.834 174.700 0.239 0.000 1.039 88 T CA -0.248 61.959 62.100 0.178 0.000 0.928 88 T CB -0.511 68.418 68.868 0.102 0.000 1.029 88 T HN 0.588 nan 8.240 nan 0.000 0.554 89 Y N 4.450 124.740 120.300 -0.018 0.000 2.436 89 Y HA 0.334 4.884 4.550 0.001 0.000 0.343 89 Y C -2.117 173.647 175.900 -0.227 0.000 1.008 89 Y CA -2.987 54.989 58.100 -0.206 0.000 1.241 89 Y CB 1.157 39.235 38.460 -0.636 0.000 1.153 89 Y HN 0.058 nan 8.280 nan 0.000 0.521 90 P HA -0.042 nan 4.420 nan 0.000 0.235 90 P C 0.439 177.649 177.300 -0.149 0.000 1.720 90 P CA 0.512 63.410 63.100 -0.338 0.000 1.003 90 P CB -0.708 30.714 31.700 -0.464 0.000 1.968 91 F N 2.319 122.366 119.950 0.161 0.000 2.063 91 F HA -0.351 4.176 4.527 0.000 0.000 0.298 91 F C 2.439 178.540 175.800 0.502 0.000 1.105 91 F CA 2.536 60.785 58.000 0.415 0.000 1.215 91 F CB -1.630 37.310 39.000 -0.100 0.000 0.972 91 F HN 0.233 nan 8.300 nan 0.000 0.483 92 N N 0.767 119.733 118.700 0.444 0.000 2.132 92 N HA -0.266 4.474 4.740 0.001 0.000 0.191 92 N C 1.569 177.162 175.510 0.139 0.000 1.015 92 N CA 1.589 54.815 53.050 0.294 0.000 0.864 92 N CB -0.885 37.695 38.487 0.156 0.000 1.006 92 N HN 0.285 nan 8.380 nan 0.000 0.430 93 L N -0.783 120.398 121.223 -0.070 0.000 2.127 93 L HA -0.017 4.323 4.340 0.001 0.000 0.211 93 L C 1.304 177.925 176.870 -0.416 0.000 1.089 93 L CA 1.561 56.185 54.840 -0.360 0.000 0.757 93 L CB -0.558 41.090 42.059 -0.685 0.000 0.899 93 L HN 0.270 nan 8.230 nan 0.000 0.434 94 F N -0.729 119.315 119.950 0.155 0.000 2.743 94 F HA 0.351 4.878 4.527 0.001 0.000 0.297 94 F C 1.882 177.700 175.800 0.029 0.000 1.131 94 F CA 0.376 58.431 58.000 0.092 0.000 1.426 94 F CB -0.806 38.264 39.000 0.117 0.000 1.116 94 F HN 0.233 nan 8.300 nan 0.000 0.583 95 G N 0.958 109.895 108.800 0.228 0.000 2.566 95 G HA2 -0.376 3.584 3.960 0.001 0.000 0.280 95 G HA3 -0.376 3.584 3.960 0.001 0.000 0.280 95 G C 0.390 175.320 174.900 0.049 0.000 1.225 95 G CA 0.077 45.260 45.100 0.138 0.000 0.966 95 G HN 0.402 nan 8.290 nan 0.000 0.560 96 N N 0.680 119.378 118.700 -0.004 0.000 2.716 96 N HA -0.188 4.552 4.740 0.001 0.000 0.250 96 N C 1.494 176.976 175.510 -0.046 0.000 1.033 96 N CA 2.319 55.330 53.050 -0.065 0.000 0.727 96 N CB -1.268 37.122 38.487 -0.161 0.000 0.950 96 N HN 2.472 nan 8.380 nan 0.000 0.541 97 G N -1.234 107.608 108.800 0.070 0.000 2.313 97 G HA2 -0.291 3.670 3.960 0.001 0.000 0.215 97 G HA3 -0.291 3.670 3.960 0.001 0.000 0.215 97 G C 0.558 175.683 174.900 0.375 0.000 1.023 97 G CA 0.294 45.494 45.100 0.166 0.000 0.626 97 G HN 0.302 nan 8.290 nan 0.000 0.503 98 W N 2.259 123.675 121.300 0.193 0.000 2.465 98 W HA 0.234 4.894 4.660 0.000 0.000 0.268 98 W C 2.279 178.969 176.519 0.285 0.000 1.242 98 W CA 1.227 58.761 57.345 0.315 0.000 1.248 98 W CB -0.590 29.090 29.460 0.366 0.000 1.118 98 W HN 0.702 nan 8.180 nan 0.000 0.587 99 E N 0.604 121.020 120.200 0.360 0.000 2.187 99 E HA -0.260 4.091 4.350 0.001 0.000 0.199 99 E C 1.676 178.330 176.600 0.091 0.000 1.004 99 E CA 1.650 58.165 56.400 0.191 0.000 0.813 99 E CB -0.564 29.201 29.700 0.108 0.000 0.736 99 E HN 0.262 nan 8.360 nan 0.000 0.468 100 K N 0.406 120.807 120.400 0.002 0.000 2.228 100 K HA -0.161 4.159 4.320 0.001 0.000 0.205 100 K C 1.367 177.765 176.600 -0.337 0.000 1.045 100 K CA 1.297 57.447 56.287 -0.229 0.000 0.931 100 K CB -0.240 31.987 32.500 -0.455 0.000 0.727 100 K HN 0.434 nan 8.250 nan 0.000 0.458 101 H N -0.188 118.914 119.070 0.053 0.000 2.538 101 H HA 0.110 4.666 4.556 0.001 0.000 0.286 101 H C 0.255 175.607 175.328 0.040 0.000 1.035 101 H CA -0.270 55.792 56.048 0.024 0.000 1.169 101 H CB -0.384 29.367 29.762 -0.020 0.000 1.417 101 H HN 0.162 nan 8.280 nan 0.000 0.567 102 M N 3.831 123.485 119.600 0.089 0.000 2.261 102 M HA 0.032 4.512 4.480 0.001 0.000 0.350 102 M C -2.085 174.239 176.300 0.040 0.000 1.343 102 M CA -0.873 54.460 55.300 0.054 0.000 1.003 102 M CB 0.566 33.176 32.600 0.017 0.000 1.848 102 M HN -0.040 nan 8.290 nan 0.000 0.456 103 P HA 0.152 nan 4.420 nan 0.000 0.275 103 P C -1.502 175.804 177.300 0.010 0.000 1.227 103 P CA -0.125 62.990 63.100 0.024 0.000 0.781 103 P CB 0.532 32.243 31.700 0.017 0.000 0.906 104 K N 2.185 122.591 120.400 0.011 0.000 2.298 104 K HA 0.178 4.499 4.320 0.001 0.000 0.280 104 K C 1.693 178.297 176.600 0.006 0.000 1.032 104 K CA -0.526 55.764 56.287 0.005 0.000 0.958 104 K CB 0.380 32.883 32.500 0.005 0.000 0.978 104 K HN 0.384 nan 8.250 nan 0.000 0.472 105 L N 2.070 123.295 121.223 0.004 0.000 2.082 105 L HA -0.326 4.014 4.340 0.001 0.000 0.223 105 L C 1.541 178.417 176.870 0.010 0.000 1.086 105 L CA 1.806 56.650 54.840 0.008 0.000 0.793 105 L CB -0.647 41.416 42.059 0.007 0.000 0.896 105 L HN 0.829 nan 8.230 nan 0.000 0.441 106 D N -1.327 119.078 120.400 0.008 0.000 2.352 106 D HA -0.133 4.507 4.640 0.001 0.000 0.232 106 D C 1.577 177.883 176.300 0.011 0.000 1.055 106 D CA 0.522 54.527 54.000 0.009 0.000 0.891 106 D CB -0.084 40.720 40.800 0.007 0.000 0.897 106 D HN 0.489 nan 8.370 nan 0.000 0.529 107 Q N -0.362 119.445 119.800 0.012 0.000 2.350 107 Q HA 0.259 4.600 4.340 0.001 0.000 0.225 107 Q C 0.438 176.448 176.000 0.017 0.000 0.878 107 Q CA -0.099 55.713 55.803 0.015 0.000 0.935 107 Q CB 1.080 29.829 28.738 0.018 0.000 1.099 107 Q HN 0.300 nan 8.270 nan 0.000 0.527 108 L N 3.279 124.511 121.223 0.015 0.000 2.349 108 L HA 0.286 4.627 4.340 0.001 0.000 0.275 108 L C -2.144 174.737 176.870 0.017 0.000 1.115 108 L CA -2.039 52.811 54.840 0.016 0.000 0.820 108 L CB 0.261 42.329 42.059 0.015 0.000 1.135 108 L HN -0.145 nan 8.230 nan 0.000 0.445 109 P HA 0.235 nan 4.420 nan 0.000 0.273 109 P C -0.584 176.723 177.300 0.011 0.000 1.319 109 P CA 0.175 63.283 63.100 0.013 0.000 0.885 109 P CB 0.100 31.807 31.700 0.013 0.000 1.015 110 I N 2.625 123.202 120.570 0.011 0.000 2.307 110 I HA 0.210 4.380 4.170 0.001 0.000 0.289 110 I C 1.564 177.684 176.117 0.004 0.000 1.021 110 I CA -0.568 60.738 61.300 0.011 0.000 1.224 110 I CB 1.334 39.344 38.000 0.017 0.000 1.376 110 I HN 0.188 nan 8.210 nan 0.000 0.470 111 K N 5.030 125.429 120.400 -0.002 0.000 2.525 111 K HA 0.422 4.743 4.320 0.001 0.000 0.192 111 K C 0.917 177.513 176.600 -0.007 0.000 1.029 111 K CA 0.611 56.894 56.287 -0.006 0.000 1.029 111 K CB -0.640 31.852 32.500 -0.012 0.000 0.814 111 K HN 1.086 nan 8.250 nan 0.000 0.503 112 G N 0.059 108.857 108.800 -0.004 0.000 2.566 112 G HA2 -0.102 3.858 3.960 0.001 0.000 0.599 112 G HA3 -0.102 3.858 3.960 0.001 0.000 0.599 112 G C -1.369 173.524 174.900 -0.010 0.000 1.292 112 G CA -0.305 44.792 45.100 -0.004 0.000 0.922 112 G HN 0.327 nan 8.290 nan 0.000 0.514 113 D N -0.079 120.314 120.400 -0.011 0.000 2.358 113 D HA 0.527 5.167 4.640 0.001 0.000 0.244 113 D C 0.374 176.652 176.300 -0.037 0.000 1.163 113 D CA 0.467 54.455 54.000 -0.021 0.000 0.945 113 D CB 0.891 41.683 40.800 -0.013 0.000 1.152 113 D HN 0.406 nan 8.370 nan 0.000 0.451 114 T N 0.944 115.464 114.554 -0.056 0.000 2.758 114 T HA 0.537 4.888 4.350 0.001 0.000 0.285 114 T C 0.164 174.827 174.700 -0.062 0.000 0.981 114 T CA -0.453 61.608 62.100 -0.065 0.000 0.965 114 T CB 0.420 69.233 68.868 -0.091 0.000 0.927 114 T HN 0.146 nan 8.240 nan 0.000 0.448 115 I N 4.174 124.711 120.570 -0.056 0.000 2.439 115 I HA 0.457 4.627 4.170 0.001 0.000 0.285 115 I C -0.574 175.500 176.117 -0.070 0.000 1.021 115 I CA -0.627 60.638 61.300 -0.059 0.000 1.091 115 I CB 1.528 39.498 38.000 -0.049 0.000 1.242 115 I HN 0.486 nan 8.210 nan 0.000 0.439 116 I N 5.248 125.770 120.570 -0.081 0.000 2.354 116 I HA 0.451 4.621 4.170 0.001 0.000 0.292 116 I C 1.122 177.155 176.117 -0.139 0.000 0.989 116 I CA -0.243 60.998 61.300 -0.098 0.000 1.188 116 I CB 1.536 39.485 38.000 -0.084 0.000 1.342 116 I HN 0.666 nan 8.210 nan 0.000 0.457 117 G N 5.751 114.446 108.800 -0.175 0.000 2.479 117 G HA2 0.133 4.093 3.960 0.001 0.000 0.275 117 G HA3 0.133 4.093 3.960 0.001 0.000 0.275 117 G C -0.107 174.564 174.900 -0.382 0.000 1.421 117 G CA -0.571 44.368 45.100 -0.268 0.000 1.059 117 G HN 0.675 nan 8.290 nan 0.000 0.535 118 N N -0.148 118.149 118.700 -0.670 0.000 2.466 118 N HA 0.254 4.994 4.740 0.001 0.000 0.294 118 N C -0.668 174.377 175.510 -0.775 0.000 1.129 118 N CA -0.390 52.125 53.050 -0.891 0.000 0.931 118 N CB 1.646 39.045 38.487 -1.813 0.000 1.193 118 N HN 0.467 nan 8.380 nan 0.000 0.500 119 D N -0.110 120.064 120.400 -0.377 0.000 2.870 119 D HA -0.149 4.492 4.640 0.001 0.000 0.228 119 D C -1.203 175.056 176.300 -0.069 0.000 1.147 119 D CA 0.555 54.510 54.000 -0.075 0.000 0.757 119 D CB -0.889 39.920 40.800 0.016 0.000 1.091 119 D HN 0.184 nan 8.370 nan 0.000 0.429 120 V N 0.903 120.765 119.914 -0.087 0.000 2.439 120 V HA 0.431 4.552 4.120 0.001 0.000 0.282 120 V C 0.157 176.318 176.094 0.111 0.000 1.039 120 V CA -0.673 61.605 62.300 -0.037 0.000 0.913 120 V CB 1.426 33.183 31.823 -0.110 0.000 0.983 120 V HN 0.292 nan 8.190 nan 0.000 0.460 121 W N 7.524 128.786 121.300 -0.063 0.000 2.318 121 W HA 0.693 5.354 4.660 0.000 0.000 0.315 121 W C -0.999 175.488 176.519 -0.052 0.000 1.033 121 W CA -1.734 55.586 57.345 -0.041 0.000 1.275 121 W CB 0.893 30.357 29.460 0.005 0.000 1.250 121 W HN 0.390 nan 8.180 nan 0.000 0.421 122 I N 6.599 127.144 120.570 -0.041 0.000 2.339 122 I HA 0.427 4.598 4.170 0.001 0.000 0.290 122 I C 1.266 177.206 176.117 -0.295 0.000 0.994 122 I CA -0.568 60.609 61.300 -0.205 0.000 1.191 122 I CB 1.100 39.050 38.000 -0.084 0.000 1.343 122 I HN 0.577 nan 8.210 nan 0.000 0.458 123 G N 5.069 113.608 108.800 -0.435 0.000 2.699 123 G HA2 0.135 4.095 3.960 0.001 0.000 0.246 123 G HA3 0.135 4.095 3.960 0.001 0.000 0.246 123 G C -0.128 174.700 174.900 -0.119 0.000 1.219 123 G CA -0.625 44.271 45.100 -0.339 0.000 0.866 123 G HN 0.738 nan 8.290 nan 0.000 0.572 124 K N -0.254 120.115 120.400 -0.052 0.000 2.319 124 K HA 0.087 4.408 4.320 0.001 0.000 0.265 124 K C -0.359 176.241 176.600 0.001 0.000 1.000 124 K CA 0.249 56.539 56.287 0.005 0.000 0.943 124 K CB 0.472 32.985 32.500 0.022 0.000 0.950 124 K HN 0.396 nan 8.250 nan 0.000 0.485 125 D N -0.338 120.084 120.400 0.036 0.000 2.811 125 D HA -0.141 4.499 4.640 0.001 0.000 0.231 125 D C -0.599 175.706 176.300 0.009 0.000 1.157 125 D CA 0.743 54.762 54.000 0.030 0.000 0.716 125 D CB -1.207 39.604 40.800 0.019 0.000 1.077 125 D HN 0.323 nan 8.370 nan 0.000 0.428 126 V N 0.422 120.338 119.914 0.004 0.000 2.607 126 V HA 0.313 4.433 4.120 0.001 0.000 0.289 126 V C 0.872 176.964 176.094 -0.002 0.000 1.053 126 V CA -0.588 61.701 62.300 -0.018 0.000 0.996 126 V CB 2.122 33.918 31.823 -0.044 0.000 0.995 126 V HN -0.066 nan 8.190 nan 0.000 0.476 127 V N 6.143 126.049 119.914 -0.013 0.000 2.459 127 V HA 0.489 4.609 4.120 0.001 0.000 0.295 127 V C -0.177 175.905 176.094 -0.021 0.000 1.029 127 V CA -0.421 61.872 62.300 -0.011 0.000 0.874 127 V CB 1.671 33.489 31.823 -0.008 0.000 0.985 127 V HN 0.637 nan 8.190 nan 0.000 0.438 128 I N 5.551 126.106 120.570 -0.025 0.000 2.355 128 I HA 0.356 4.526 4.170 0.001 0.000 0.288 128 I C 0.000 176.095 176.117 -0.037 0.000 0.999 128 I CA -0.455 60.825 61.300 -0.034 0.000 1.163 128 I CB 1.540 39.517 38.000 -0.039 0.000 1.316 128 I HN 0.442 nan 8.210 nan 0.000 0.454 129 M N 8.339 127.919 119.600 -0.033 0.000 2.207 129 M HA 0.276 4.756 4.480 0.001 0.000 0.311 129 M C -2.223 174.053 176.300 -0.041 0.000 1.127 129 M CA -2.735 52.545 55.300 -0.032 0.000 1.181 129 M CB -0.627 31.955 32.600 -0.030 0.000 1.409 129 M HN 0.206 nan 8.290 nan 0.000 0.461 130 P HA 0.245 nan 4.420 nan 0.000 0.275 130 P C 0.353 177.630 177.300 -0.039 0.000 1.228 130 P CA 0.129 63.200 63.100 -0.047 0.000 0.786 130 P CB 0.534 32.209 31.700 -0.042 0.000 0.927 131 G N 0.808 109.583 108.800 -0.041 0.000 2.160 131 G HA2 -0.148 3.813 3.960 0.001 0.000 0.244 131 G HA3 -0.148 3.813 3.960 0.001 0.000 0.244 131 G C -0.169 174.712 174.900 -0.032 0.000 1.022 131 G CA -0.078 45.003 45.100 -0.032 0.000 0.741 131 G HN 0.504 nan 8.290 nan 0.000 0.508 132 V N -0.373 119.517 119.914 -0.039 0.000 2.713 132 V HA 0.744 4.865 4.120 0.001 0.000 0.307 132 V C 0.460 176.530 176.094 -0.041 0.000 1.052 132 V CA -0.709 61.569 62.300 -0.038 0.000 0.967 132 V CB 2.061 33.859 31.823 -0.041 0.000 1.019 132 V HN 0.353 nan 8.190 nan 0.000 0.459 133 K N 3.561 123.939 120.400 -0.038 0.000 2.545 133 K HA 0.614 4.935 4.320 0.001 0.000 0.252 133 K C -1.508 175.065 176.600 -0.046 0.000 0.948 133 K CA -0.517 55.745 56.287 -0.041 0.000 0.827 133 K CB 1.278 33.760 32.500 -0.031 0.000 1.128 133 K HN 0.667 nan 8.250 nan 0.000 0.429 134 I N 3.047 123.580 120.570 -0.060 0.000 2.359 134 I HA 0.321 4.491 4.170 0.001 0.000 0.294 134 I C 0.963 177.027 176.117 -0.088 0.000 0.987 134 I CA -0.943 60.314 61.300 -0.071 0.000 1.225 134 I CB 1.751 39.704 38.000 -0.079 0.000 1.366 134 I HN 0.655 nan 8.210 nan 0.000 0.466 135 G N 3.537 112.287 108.800 -0.083 0.000 2.634 135 G HA2 0.108 4.069 3.960 0.001 0.000 0.255 135 G HA3 0.108 4.069 3.960 0.001 0.000 0.255 135 G C -0.381 174.406 174.900 -0.188 0.000 1.205 135 G CA -0.473 44.569 45.100 -0.097 0.000 0.884 135 G HN 0.571 nan 8.290 nan 0.000 0.549 136 D N -0.136 120.140 120.400 -0.207 0.000 2.450 136 D HA 0.342 4.983 4.640 0.001 0.000 0.247 136 D C 1.389 177.301 176.300 -0.647 0.000 1.162 136 D CA 1.601 55.368 54.000 -0.389 0.000 0.879 136 D CB 0.907 41.601 40.800 -0.176 0.000 1.163 136 D HN 0.847 nan 8.370 nan 0.000 0.472 137 G N 1.568 109.973 108.800 -0.658 0.000 2.153 137 G HA2 -0.165 3.795 3.960 0.001 0.000 0.252 137 G HA3 -0.165 3.795 3.960 0.001 0.000 0.252 137 G C 0.483 175.108 174.900 -0.458 0.000 0.994 137 G CA 0.312 44.952 45.100 -0.767 0.000 0.698 137 G HN 0.802 nan 8.290 nan 0.000 0.521 138 A N -0.639 122.018 122.820 -0.272 0.000 2.304 138 A HA 0.810 5.130 4.320 0.001 0.000 0.271 138 A C 0.270 177.829 177.584 -0.042 0.000 1.091 138 A CA -0.204 51.755 52.037 -0.129 0.000 0.812 138 A CB 0.669 19.601 19.000 -0.113 0.000 1.056 138 A HN 0.796 nan 8.150 nan 0.000 0.489 139 I N 1.498 122.047 120.570 -0.035 0.000 2.418 139 I HA 0.305 4.475 4.170 0.001 0.000 0.287 139 I C -0.990 175.030 176.117 -0.161 0.000 1.008 139 I CA -0.612 60.655 61.300 -0.056 0.000 1.104 139 I CB 1.992 39.998 38.000 0.009 0.000 1.264 139 I HN 0.257 nan 8.210 nan 0.000 0.438 140 V N 6.131 125.899 119.914 -0.243 0.000 2.328 140 V HA 0.458 4.578 4.120 0.001 0.000 0.278 140 V C 0.717 176.620 176.094 -0.319 0.000 1.021 140 V CA -0.705 61.461 62.300 -0.223 0.000 0.838 140 V CB 1.323 33.045 31.823 -0.168 0.000 0.999 140 V HN 0.852 nan 8.190 nan 0.000 0.447 141 A N 4.470 127.135 122.820 -0.258 0.000 2.555 141 A HA 0.558 4.878 4.320 0.001 0.000 0.233 141 A C 0.985 178.436 177.584 -0.222 0.000 1.060 141 A CA 0.506 52.386 52.037 -0.262 0.000 0.759 141 A CB 0.135 19.036 19.000 -0.164 0.000 0.995 141 A HN 1.465 nan 8.150 nan 0.000 0.506 142 A N 2.124 124.815 122.820 -0.216 0.000 2.520 142 A HA 0.359 4.680 4.320 0.001 0.000 0.235 142 A C 1.033 178.564 177.584 -0.089 0.000 1.065 142 A CA 0.508 52.461 52.037 -0.140 0.000 0.764 142 A CB -0.313 18.627 19.000 -0.100 0.000 1.002 142 A HN 1.296 nan 8.150 nan 0.000 0.502 143 N N -0.374 118.290 118.700 -0.061 0.000 2.741 143 N HA -0.145 4.596 4.740 0.001 0.000 0.250 143 N C -0.214 175.269 175.510 -0.044 0.000 1.115 143 N CA 1.199 54.224 53.050 -0.041 0.000 0.724 143 N CB -1.260 37.208 38.487 -0.031 0.000 1.090 143 N HN 0.647 nan 8.380 nan 0.000 0.558 144 S N -0.234 115.431 115.700 -0.058 0.000 2.687 144 S HA 0.619 5.089 4.470 0.001 0.000 0.283 144 S C 0.474 175.049 174.600 -0.042 0.000 1.170 144 S CA -0.560 57.607 58.200 -0.054 0.000 1.008 144 S CB 2.950 66.107 63.200 -0.073 0.000 1.026 144 S HN 0.049 nan 8.310 nan 0.000 0.541 145 V N 2.421 122.313 119.914 -0.037 0.000 2.357 145 V HA 0.258 4.379 4.120 0.001 0.000 0.281 145 V C -0.677 175.397 176.094 -0.034 0.000 1.015 145 V CA -0.647 61.635 62.300 -0.031 0.000 0.827 145 V CB 1.472 33.281 31.823 -0.024 0.000 1.018 145 V HN 0.691 nan 8.190 nan 0.000 0.432 146 V N 6.543 126.435 119.914 -0.037 0.000 2.387 146 V HA 0.116 4.236 4.120 0.001 0.000 0.260 146 V C 1.055 177.129 176.094 -0.034 0.000 1.054 146 V CA 0.434 62.711 62.300 -0.039 0.000 0.967 146 V CB 1.093 32.889 31.823 -0.044 0.000 1.036 146 V HN 0.799 nan 8.190 nan 0.000 0.481 147 V N 2.248 122.144 119.914 -0.031 0.000 3.523 147 V HA 0.334 4.454 4.120 0.001 0.000 0.255 147 V C 0.607 176.686 176.094 -0.026 0.000 1.226 147 V CA 0.469 62.753 62.300 -0.027 0.000 1.092 147 V CB -0.239 31.570 31.823 -0.025 0.000 0.817 147 V HN 0.818 nan 8.190 nan 0.000 0.458 148 K N 0.022 120.406 120.400 -0.026 0.000 2.395 148 K HA 0.565 4.886 4.320 0.001 0.000 0.245 148 K C -1.356 175.229 176.600 -0.025 0.000 1.017 148 K CA -0.813 55.461 56.287 -0.023 0.000 0.852 148 K CB 1.437 33.926 32.500 -0.019 0.000 1.311 148 K HN -0.025 nan 8.250 nan 0.000 0.452 149 D N 0.677 121.064 120.400 -0.022 0.000 2.449 149 D HA 0.143 4.783 4.640 0.001 0.000 0.236 149 D C -0.480 175.806 176.300 -0.023 0.000 1.149 149 D CA 0.425 54.411 54.000 -0.023 0.000 0.878 149 D CB 0.385 41.175 40.800 -0.016 0.000 1.198 149 D HN 0.378 nan 8.370 nan 0.000 0.446 150 I N 1.301 121.854 120.570 -0.028 0.000 2.466 150 I HA 0.413 4.583 4.170 0.001 0.000 0.289 150 I C 0.107 176.210 176.117 -0.022 0.000 1.026 150 I CA -0.977 60.306 61.300 -0.029 0.000 1.078 150 I CB 1.818 39.792 38.000 -0.043 0.000 1.249 150 I HN 0.346 nan 8.210 nan 0.000 0.429 151 A N 7.795 130.611 122.820 -0.006 0.000 2.366 151 A HA 0.577 4.897 4.320 0.001 0.000 0.249 151 A C -2.475 175.121 177.584 0.019 0.000 1.084 151 A CA -1.162 50.884 52.037 0.015 0.000 0.794 151 A CB -0.352 18.668 19.000 0.033 0.000 1.034 151 A HN 0.386 nan 8.150 nan 0.000 0.491 152 P HA 0.136 nan 4.420 nan 0.000 0.267 152 P C -0.590 176.814 177.300 0.173 0.000 1.200 152 P CA 0.600 63.743 63.100 0.071 0.000 0.772 152 P CB -0.120 31.699 31.700 0.198 0.000 0.855 153 Y N -1.937 118.407 120.300 0.074 0.000 3.875 153 Y HA -0.244 4.306 4.550 0.000 0.000 0.216 153 Y C 0.716 176.600 175.900 -0.027 0.000 1.148 153 Y CA 0.332 58.467 58.100 0.058 0.000 1.629 153 Y CB -1.581 36.970 38.460 0.151 0.000 1.506 153 Y HN 0.326 nan 8.280 nan 0.000 0.629 154 M N 0.012 119.642 119.600 0.049 0.000 2.409 154 M HA 0.462 4.942 4.480 0.001 0.000 0.329 154 M C -0.120 176.164 176.300 -0.028 0.000 1.180 154 M CA -0.949 54.356 55.300 0.009 0.000 1.053 154 M CB 1.416 34.019 32.600 0.006 0.000 1.586 154 M HN 0.183 nan 8.290 nan 0.000 0.461 155 L N 1.872 123.073 121.223 -0.038 0.000 2.325 155 L HA 0.877 5.217 4.340 0.001 0.000 0.278 155 L C -0.860 175.977 176.870 -0.054 0.000 1.023 155 L CA -0.021 54.789 54.840 -0.051 0.000 0.811 155 L CB 1.514 43.544 42.059 -0.050 0.000 1.249 155 L HN 0.840 nan 8.230 nan 0.000 0.431 156 A N 2.369 125.146 122.820 -0.073 0.000 2.612 156 A HA 0.926 5.246 4.320 0.001 0.000 0.293 156 A C -0.760 176.774 177.584 -0.084 0.000 1.075 156 A CA 0.047 52.044 52.037 -0.067 0.000 0.680 156 A CB 1.440 20.404 19.000 -0.060 0.000 1.279 156 A HN 1.206 nan 8.150 nan 0.000 0.411 157 G N -1.113 107.646 108.800 -0.068 0.000 2.547 157 G HA2 0.864 4.824 3.960 0.001 0.000 0.291 157 G HA3 0.864 4.824 3.960 0.001 0.000 0.291 157 G C -0.067 174.801 174.900 -0.053 0.000 1.471 157 G CA 0.626 45.683 45.100 -0.072 0.000 0.798 157 G HN 2.763 nan 8.290 nan 0.000 0.504 158 G N -0.305 108.465 108.800 -0.051 0.000 2.408 158 G HA2 0.387 4.348 3.960 0.001 0.000 0.682 158 G HA3 0.387 4.348 3.960 0.001 0.000 0.682 158 G C -1.233 173.646 174.900 -0.035 0.000 1.303 158 G CA -0.061 45.017 45.100 -0.038 0.000 0.966 158 G HN 1.691 nan 8.290 nan 0.000 0.560 159 N N 1.387 120.071 118.700 -0.028 0.000 2.617 159 N HA 0.578 5.319 4.740 0.001 0.000 0.263 159 N C -1.688 173.809 175.510 -0.021 0.000 1.074 159 N CA -1.122 51.913 53.050 -0.025 0.000 0.841 159 N CB 1.239 39.713 38.487 -0.021 0.000 1.221 159 N HN 0.682 nan 8.380 nan 0.000 0.529 160 P HA 0.334 nan 4.420 nan 0.000 0.274 160 P C -0.671 176.612 177.300 -0.028 0.000 1.231 160 P CA -0.575 62.510 63.100 -0.025 0.000 0.790 160 P CB 0.885 32.571 31.700 -0.022 0.000 0.951 161 A N 2.823 125.623 122.820 -0.033 0.000 2.440 161 A HA 0.288 4.609 4.320 0.001 0.000 0.251 161 A C 0.180 177.743 177.584 -0.034 0.000 1.089 161 A CA -0.359 51.654 52.037 -0.039 0.000 0.779 161 A CB -0.316 18.655 19.000 -0.048 0.000 1.022 161 A HN 0.613 nan 8.150 nan 0.000 0.492 162 N N 1.590 120.270 118.700 -0.033 0.000 2.269 162 N HA 0.247 4.987 4.740 0.001 0.000 0.304 162 N C -1.046 174.447 175.510 -0.029 0.000 1.072 162 N CA -0.555 52.478 53.050 -0.027 0.000 0.802 162 N CB 1.663 40.137 38.487 -0.022 0.000 1.348 162 N HN 0.725 nan 8.380 nan 0.000 0.484 163 E N 1.015 121.201 120.200 -0.024 0.000 2.480 163 E HA 0.024 4.374 4.350 0.001 0.000 0.258 163 E C 0.743 177.330 176.600 -0.021 0.000 0.984 163 E CA 0.344 56.730 56.400 -0.023 0.000 0.930 163 E CB 0.615 30.307 29.700 -0.013 0.000 0.936 163 E HN 0.493 nan 8.360 nan 0.000 0.466 164 I N 3.278 123.832 120.570 -0.027 0.000 3.081 164 I HA 0.069 4.240 4.170 0.001 0.000 0.274 164 I C 0.714 176.819 176.117 -0.019 0.000 1.178 164 I CA 0.352 61.638 61.300 -0.024 0.000 1.460 164 I CB 0.225 38.207 38.000 -0.030 0.000 1.137 164 I HN 0.396 nan 8.210 nan 0.000 0.443 165 K N 0.448 120.835 120.400 -0.021 0.000 0.000 165 K HA 0.205 4.525 4.320 0.001 0.000 0.000 165 K C -1.522 175.063 176.600 -0.026 0.000 0.000 165 K CA -0.643 55.632 56.287 -0.019 0.000 0.000 165 K CB 1.124 33.612 32.500 -0.020 0.000 0.000 165 K HN -0.148 nan 8.250 nan 0.000 0.000 166 Q N 1.600 121.388 119.800 -0.020 0.000 2.306 166 Q HA 0.263 4.604 4.340 0.001 0.000 0.241 166 Q C 0.658 176.599 176.000 -0.100 0.000 0.948 166 Q CA -0.139 55.649 55.803 -0.025 0.000 0.886 166 Q CB 1.159 29.903 28.738 0.009 0.000 1.227 166 Q HN 0.493 nan 8.270 nan 0.000 0.457 167 R N 1.042 121.416 120.500 -0.209 0.000 2.140 167 R HA 0.122 4.462 4.340 0.001 0.000 0.213 167 R C -0.201 175.620 176.300 -0.797 0.000 1.059 167 R CA 0.768 56.528 56.100 -0.566 0.000 1.000 167 R CB 0.460 30.272 30.300 -0.814 0.000 0.910 167 R HN 0.413 nan 8.270 nan 0.000 0.455 168 F N -0.466 119.525 119.950 0.067 0.000 2.685 168 F HA 0.154 4.682 4.527 0.000 0.000 0.315 168 F C -0.542 175.262 175.800 0.007 0.000 1.126 168 F CA -1.863 56.148 58.000 0.019 0.000 0.950 168 F CB 0.745 39.728 39.000 -0.029 0.000 1.360 168 F HN -0.066 nan 8.300 nan 0.000 0.469 169 D N 0.196 120.722 120.400 0.210 0.000 2.419 169 D HA 0.019 4.659 4.640 0.001 0.000 0.236 169 D C 0.958 177.314 176.300 0.093 0.000 1.165 169 D CA -0.221 53.844 54.000 0.109 0.000 0.882 169 D CB 0.739 41.583 40.800 0.073 0.000 1.201 169 D HN 0.395 nan 8.370 nan 0.000 0.443 170 Q N 0.642 120.480 119.800 0.063 0.000 2.112 170 Q HA -0.227 4.113 4.340 0.001 0.000 0.206 170 Q C 1.305 177.325 176.000 0.034 0.000 0.987 170 Q CA 1.870 57.704 55.803 0.052 0.000 0.858 170 Q CB -0.705 28.058 28.738 0.041 0.000 0.905 170 Q HN 0.773 nan 8.270 nan 0.000 0.420 171 D N -1.207 119.207 120.400 0.023 0.000 2.103 171 D HA -0.153 4.487 4.640 0.001 0.000 0.190 171 D C 1.548 177.837 176.300 -0.019 0.000 0.997 171 D CA 2.216 56.218 54.000 0.004 0.000 0.833 171 D CB -0.309 40.491 40.800 0.000 0.000 0.961 171 D HN 0.296 nan 8.370 nan 0.000 0.447 172 T N 0.448 114.982 114.554 -0.032 0.000 2.684 172 T HA -0.143 4.208 4.350 0.001 0.000 0.267 172 T C 2.221 176.839 174.700 -0.136 0.000 1.036 172 T CA 1.420 63.459 62.100 -0.103 0.000 1.148 172 T CB -0.343 68.442 68.868 -0.139 0.000 0.863 172 T HN 0.206 nan 8.240 nan 0.000 0.436 173 I N 1.280 121.806 120.570 -0.074 0.000 2.226 173 I HA -0.196 3.975 4.170 0.001 0.000 0.245 173 I C 2.335 178.425 176.117 -0.046 0.000 1.100 173 I CA 1.318 62.546 61.300 -0.119 0.000 1.374 173 I CB -0.475 37.541 38.000 0.028 0.000 1.057 173 I HN 0.313 nan 8.210 nan 0.000 0.413 174 N N -0.028 118.669 118.700 -0.004 0.000 2.094 174 N HA -0.235 4.505 4.740 0.001 0.000 0.191 174 N C 1.850 177.359 175.510 -0.001 0.000 1.023 174 N CA 1.156 54.215 53.050 0.015 0.000 0.857 174 N CB -0.011 38.485 38.487 0.015 0.000 1.013 174 N HN 0.458 nan 8.380 nan 0.000 0.426 175 Q N 0.680 120.459 119.800 -0.034 0.000 1.994 175 Q HA -0.088 4.253 4.340 0.001 0.000 0.198 175 Q C 2.317 178.285 176.000 -0.054 0.000 0.976 175 Q CA 0.951 56.730 55.803 -0.040 0.000 0.828 175 Q CB -0.412 28.292 28.738 -0.056 0.000 0.894 175 Q HN 0.410 nan 8.270 nan 0.000 0.432 176 L N 0.817 121.981 121.223 -0.097 0.000 2.081 176 L HA -0.215 4.125 4.340 0.001 0.000 0.212 176 L C 2.373 179.209 176.870 -0.056 0.000 1.080 176 L CA 1.009 55.793 54.840 -0.094 0.000 0.754 176 L CB -0.513 41.462 42.059 -0.140 0.000 0.893 176 L HN 0.176 nan 8.230 nan 0.000 0.433 177 L N -0.893 120.363 121.223 0.056 0.000 2.376 177 L HA -0.140 4.200 4.340 0.001 0.000 0.219 177 L C 1.968 178.864 176.870 0.043 0.000 1.133 177 L CA 0.539 55.465 54.840 0.144 0.000 0.816 177 L CB -0.342 41.832 42.059 0.191 0.000 0.933 177 L HN 0.286 nan 8.230 nan 0.000 0.449 178 D N 0.073 120.469 120.400 -0.006 0.000 2.269 178 D HA 0.003 4.643 4.640 0.001 0.000 0.220 178 D C 2.269 178.547 176.300 -0.037 0.000 0.962 178 D CA 0.805 54.802 54.000 -0.005 0.000 0.884 178 D CB 0.316 41.120 40.800 0.007 0.000 1.023 178 D HN 0.183 nan 8.370 nan 0.000 0.484 179 I N 0.722 121.250 120.570 -0.070 0.000 2.226 179 I HA -0.183 3.987 4.170 0.001 0.000 0.245 179 I C 0.367 176.320 176.117 -0.272 0.000 1.100 179 I CA 0.654 61.923 61.300 -0.052 0.000 1.374 179 I CB -0.194 37.796 38.000 -0.017 0.000 1.057 179 I HN -0.066 nan 8.210 nan 0.000 0.413 180 K N 1.589 121.589 120.400 -0.667 0.000 4.040 180 K HA -0.208 4.113 4.320 0.001 0.000 0.279 180 K C 0.715 176.387 176.600 -1.546 0.000 0.890 180 K CA 0.430 55.877 56.287 -1.400 0.000 0.782 180 K CB -1.199 30.867 32.500 -0.724 0.000 1.613 180 K HN 0.685 nan 8.250 nan 0.000 0.440 181 W N 0.375 120.686 121.300 -1.649 0.000 2.392 181 W HA -0.201 4.460 4.660 0.001 0.000 0.279 181 W C 1.122 176.901 176.519 -1.232 0.000 1.225 181 W CA 1.218 57.274 57.345 -2.147 0.000 1.233 181 W CB -1.099 27.359 29.460 -1.671 0.000 1.122 181 W HN 0.618 nan 8.180 nan 0.000 0.561 182 W N 2.023 122.569 121.300 -1.257 0.000 2.538 182 W HA 0.002 4.662 4.660 0.000 0.000 0.254 182 W C 1.114 177.549 176.519 -0.141 0.000 1.249 182 W CA 0.846 57.730 57.345 -0.767 0.000 1.253 182 W CB -1.846 27.089 29.460 -0.875 0.000 1.130 182 W HN -0.214 nan 8.180 nan 0.000 0.618 183 N N -0.697 117.955 118.700 -0.081 0.000 2.236 183 N HA -0.017 4.724 4.740 0.001 0.000 0.196 183 N C -0.255 175.440 175.510 0.308 0.000 1.114 183 N CA 0.100 53.251 53.050 0.169 0.000 0.859 183 N CB -0.212 38.354 38.487 0.131 0.000 0.982 183 N HN 0.015 nan 8.380 nan 0.000 0.493 184 W N 2.234 123.612 121.300 0.129 0.000 2.237 184 W HA 0.349 5.009 4.660 0.000 0.000 0.335 184 W C -1.929 174.685 176.519 0.159 0.000 1.230 184 W CA -2.593 54.824 57.345 0.121 0.000 1.253 184 W CB -0.998 28.531 29.460 0.116 0.000 1.129 184 W HN -0.105 nan 8.180 nan 0.000 0.590 185 P HA -0.018 nan 4.420 nan 0.000 0.268 185 P C 1.126 178.590 177.300 0.274 0.000 1.205 185 P CA -0.071 63.177 63.100 0.248 0.000 0.771 185 P CB 0.692 32.482 31.700 0.150 0.000 0.858 186 I N 2.324 123.050 120.570 0.261 0.000 2.248 186 I HA -0.299 3.871 4.170 0.001 0.000 0.248 186 I C 1.384 177.600 176.117 0.165 0.000 1.107 186 I CA 1.814 63.255 61.300 0.235 0.000 1.373 186 I CB -0.336 37.805 38.000 0.234 0.000 1.055 186 I HN 0.326 nan 8.210 nan 0.000 0.418 187 D N 0.381 120.862 120.400 0.134 0.000 2.149 187 D HA -0.233 4.407 4.640 0.001 0.000 0.194 187 D C 2.261 178.608 176.300 0.077 0.000 1.001 187 D CA 1.879 55.932 54.000 0.087 0.000 0.849 187 D CB -0.206 40.633 40.800 0.064 0.000 0.939 187 D HN 0.442 nan 8.370 nan 0.000 0.449 188 I N 0.405 121.037 120.570 0.104 0.000 2.296 188 I HA -0.138 4.032 4.170 0.001 0.000 0.242 188 I C 2.567 178.792 176.117 0.179 0.000 1.087 188 I CA 0.377 61.728 61.300 0.085 0.000 1.393 188 I CB -0.182 37.822 38.000 0.005 0.000 1.093 188 I HN -0.100 nan 8.210 nan 0.000 0.421 189 I N 1.310 122.061 120.570 0.301 0.000 2.185 189 I HA -0.377 3.793 4.170 0.001 0.000 0.246 189 I C 2.322 178.480 176.117 0.068 0.000 1.088 189 I CA 1.359 62.808 61.300 0.248 0.000 1.347 189 I CB -0.530 37.608 38.000 0.229 0.000 1.041 189 I HN 0.341 nan 8.210 nan 0.000 0.415 190 N N 1.045 119.783 118.700 0.064 0.000 2.192 190 N HA -0.197 4.544 4.740 0.001 0.000 0.188 190 N C 0.953 176.462 175.510 -0.003 0.000 1.013 190 N CA 1.253 54.314 53.050 0.019 0.000 0.863 190 N CB -0.086 38.423 38.487 0.037 0.000 0.990 190 N HN 0.517 nan 8.380 nan 0.000 0.430 191 E N -0.658 119.547 120.200 0.009 0.000 2.423 191 E HA 0.171 4.522 4.350 0.001 0.000 0.198 191 E C -0.006 176.583 176.600 -0.019 0.000 1.038 191 E CA -0.076 56.318 56.400 -0.010 0.000 1.011 191 E CB 0.179 29.873 29.700 -0.010 0.000 1.118 191 E HN 0.370 nan 8.360 nan 0.000 0.451 192 N N 0.104 118.784 118.700 -0.033 0.000 1.952 192 N HA 0.125 4.866 4.740 0.001 0.000 0.228 192 N C 1.535 176.948 175.510 -0.163 0.000 1.398 192 N CA 0.002 53.015 53.050 -0.061 0.000 0.817 192 N CB 0.609 39.115 38.487 0.031 0.000 1.101 192 N HN 0.076 nan 8.380 nan 0.000 0.498 193 I N 2.030 122.490 120.570 -0.184 0.000 2.227 193 I HA -0.354 3.816 4.170 0.001 0.000 0.250 193 I C 1.669 177.646 176.117 -0.233 0.000 1.087 193 I CA 1.592 62.736 61.300 -0.260 0.000 1.352 193 I CB -0.156 37.736 38.000 -0.181 0.000 1.043 193 I HN 0.059 nan 8.210 nan 0.000 0.425 194 D N 0.840 121.145 120.400 -0.158 0.000 2.097 194 D HA -0.138 4.502 4.640 0.001 0.000 0.197 194 D C 2.093 178.305 176.300 -0.147 0.000 0.984 194 D CA 1.240 55.162 54.000 -0.131 0.000 0.826 194 D CB -0.189 40.557 40.800 -0.090 0.000 0.973 194 D HN 0.412 nan 8.370 nan 0.000 0.460 195 K N 0.077 120.387 120.400 -0.151 0.000 2.439 195 K HA 0.046 4.366 4.320 0.001 0.000 0.197 195 K C 1.929 178.390 176.600 -0.231 0.000 1.041 195 K CA 0.234 56.431 56.287 -0.151 0.000 0.970 195 K CB 0.360 32.796 32.500 -0.107 0.000 0.773 195 K HN 0.161 nan 8.250 nan 0.000 0.479 196 I N 0.443 120.807 120.570 -0.344 0.000 3.035 196 I HA -0.118 4.052 4.170 0.001 0.000 0.271 196 I C 1.725 177.610 176.117 -0.386 0.000 1.190 196 I CA 0.516 61.485 61.300 -0.553 0.000 1.472 196 I CB 0.234 37.613 38.000 -1.034 0.000 1.116 196 I HN 0.033 nan 8.210 nan 0.000 0.443 197 L N 0.589 121.648 121.223 -0.273 0.000 2.313 197 L HA -0.084 4.256 4.340 0.001 0.000 0.214 197 L C 1.059 177.867 176.870 -0.104 0.000 1.119 197 L CA 0.819 55.560 54.840 -0.165 0.000 0.809 197 L CB -0.289 41.686 42.059 -0.140 0.000 0.933 197 L HN 0.378 nan 8.230 nan 0.000 0.449 198 D N -3.578 116.749 120.400 -0.122 0.000 2.501 198 D HA 0.006 4.647 4.640 0.001 0.000 0.224 198 D C 0.550 176.769 176.300 -0.135 0.000 1.202 198 D CA -0.295 53.649 54.000 -0.094 0.000 0.829 198 D CB -0.032 40.723 40.800 -0.074 0.000 1.023 198 D HN -0.099 nan 8.370 nan 0.000 0.499 199 N N -0.355 118.235 118.700 -0.183 0.000 2.900 199 N HA -0.236 4.505 4.740 0.001 0.000 0.240 199 N C 0.989 176.382 175.510 -0.194 0.000 0.953 199 N CA 1.306 54.209 53.050 -0.245 0.000 0.950 199 N CB -1.665 36.595 38.487 -0.379 0.000 1.102 199 N HN 0.441 nan 8.380 nan 0.000 0.593 200 S N -1.128 114.483 115.700 -0.147 0.000 2.515 200 S HA 0.033 4.503 4.470 0.001 0.000 0.231 200 S C 1.884 176.429 174.600 -0.092 0.000 0.987 200 S CA 0.805 58.939 58.200 -0.110 0.000 0.936 200 S CB -0.268 62.880 63.200 -0.087 0.000 0.766 200 S HN 0.322 nan 8.310 nan 0.000 0.528 201 I N 1.613 122.119 120.570 -0.107 0.000 2.953 201 I HA 0.072 4.242 4.170 0.001 0.000 0.271 201 I C 1.780 177.884 176.117 -0.022 0.000 1.286 201 I CA 0.636 61.903 61.300 -0.055 0.000 1.449 201 I CB -1.364 36.583 38.000 -0.088 0.000 1.086 201 I HN 0.570 nan 8.210 nan 0.000 0.483 202 I N -0.643 119.889 120.570 -0.063 0.000 2.617 202 I HA -0.119 4.052 4.170 0.001 0.000 0.256 202 I C 2.697 178.793 176.117 -0.034 0.000 1.167 202 I CA 0.978 62.247 61.300 -0.052 0.000 1.469 202 I CB -0.538 37.406 38.000 -0.095 0.000 1.098 202 I HN 0.224 nan 8.210 nan 0.000 0.436 203 R N 0.327 120.803 120.500 -0.040 0.000 2.127 203 R HA -0.039 4.302 4.340 0.001 0.000 0.217 203 R C 2.030 178.317 176.300 -0.020 0.000 1.074 203 R CA 0.589 56.671 56.100 -0.031 0.000 0.991 203 R CB 0.073 30.352 30.300 -0.037 0.000 0.895 203 R HN 0.314 nan 8.270 nan 0.000 0.450 204 E N 1.081 121.272 120.200 -0.015 0.000 2.004 204 E HA -0.110 4.240 4.350 0.001 0.000 0.192 204 E C 2.459 179.059 176.600 0.000 0.000 0.987 204 E CA 1.442 57.836 56.400 -0.010 0.000 0.822 204 E CB -0.865 28.831 29.700 -0.007 0.000 0.779 204 E HN 0.203 nan 8.360 nan 0.000 0.458 205 V N 2.822 122.758 119.914 0.038 0.000 2.324 205 V HA -0.197 3.923 4.120 0.001 0.000 0.250 205 V C 2.097 178.210 176.094 0.031 0.000 1.060 205 V CA 2.978 65.312 62.300 0.057 0.000 1.042 205 V CB -1.278 30.665 31.823 0.201 0.000 0.650 205 V HN 0.153 nan 8.190 nan 0.000 0.450 206 I N 0.000 120.584 120.570 0.024 0.000 2.984 206 I HA 0.000 4.170 4.170 0.001 0.000 0.288 206 I CA 0.000 61.306 61.300 0.010 0.000 1.566 206 I CB 0.000 38.002 38.000 0.003 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494