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 1e4d_1_A DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFXI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDGKPRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GII 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.124 176.117 0.011 0.000 1.063 22 I CA 0.000 61.315 61.300 0.026 0.000 1.566 22 I CB 0.000 38.021 38.000 0.035 0.000 1.214 23 T N 1.943 116.498 114.554 0.002 0.000 2.950 23 T HA 0.566 4.915 4.350 -0.001 0.000 0.288 23 T C -0.586 174.082 174.700 -0.053 0.000 1.035 23 T CA -0.687 61.397 62.100 -0.027 0.000 1.028 23 T CB 2.087 70.930 68.868 -0.042 0.000 1.109 23 T HN 0.672 nan 8.240 nan 0.000 0.514 24 E N 0.824 120.981 120.200 -0.072 0.000 2.191 24 E HA 0.304 4.653 4.350 -0.001 0.000 0.278 24 E C -0.995 175.496 176.600 -0.181 0.000 0.972 24 E CA -0.775 55.570 56.400 -0.091 0.000 0.804 24 E CB 0.773 30.443 29.700 -0.049 0.000 1.110 24 E HN 0.597 nan 8.360 nan 0.000 0.394 25 N N 2.796 121.325 118.700 -0.286 0.000 2.623 25 N HA 0.073 4.812 4.740 -0.001 0.000 0.256 25 N C -0.017 175.345 175.510 -0.247 0.000 1.045 25 N CA -0.142 52.639 53.050 -0.448 0.000 0.863 25 N CB 1.292 39.123 38.487 -1.093 0.000 1.182 25 N HN 0.533 nan 8.380 nan 0.000 0.523 26 T N -1.369 113.117 114.554 -0.112 0.000 3.088 26 T HA -0.081 4.268 4.350 -0.001 0.000 0.259 26 T C 1.770 176.501 174.700 0.052 0.000 1.122 26 T CA 0.900 62.996 62.100 -0.007 0.000 1.095 26 T CB -0.096 68.766 68.868 -0.010 0.000 0.930 26 T HN 0.353 nan 8.240 nan 0.000 0.508 27 S N 0.093 115.805 115.700 0.021 0.000 2.423 27 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 27 S C 1.561 176.331 174.600 0.283 0.000 1.014 27 S CA 0.091 58.355 58.200 0.106 0.000 0.965 27 S CB -0.888 62.352 63.200 0.066 0.000 0.785 27 S HN 0.609 nan 8.310 nan 0.000 0.495 28 W N 2.828 124.215 121.300 0.145 0.000 2.468 28 W HA 0.181 4.840 4.660 -0.001 0.000 0.262 28 W C 1.810 178.528 176.519 0.332 0.000 1.241 28 W CA -0.316 57.162 57.345 0.221 0.000 1.232 28 W CB -1.418 28.215 29.460 0.288 0.000 1.124 28 W HN 0.371 nan 8.180 nan 0.000 0.597 29 N N 0.655 119.621 118.700 0.444 0.000 2.272 29 N HA -0.156 4.583 4.740 -0.001 0.000 0.185 29 N C 1.489 177.210 175.510 0.351 0.000 1.014 29 N CA 1.215 54.472 53.050 0.345 0.000 0.870 29 N CB -0.354 38.210 38.487 0.130 0.000 0.975 29 N HN 0.276 nan 8.380 nan 0.000 0.433 30 K N 0.805 121.363 120.400 0.263 0.000 2.152 30 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 30 K C 1.340 178.036 176.600 0.160 0.000 1.048 30 K CA 0.814 57.210 56.287 0.181 0.000 0.933 30 K CB 0.080 32.660 32.500 0.134 0.000 0.721 30 K HN 0.195 nan 8.250 nan 0.000 0.447 31 E N -0.143 120.160 120.200 0.171 0.000 2.418 31 E HA -0.097 4.252 4.350 -0.001 0.000 0.197 31 E C 1.281 177.832 176.600 -0.081 0.000 1.026 31 E CA 0.886 57.271 56.400 -0.024 0.000 0.862 31 E CB 0.051 29.637 29.700 -0.191 0.000 0.799 31 E HN 0.348 nan 8.360 nan 0.000 0.518 32 F N 0.223 120.203 119.950 0.049 0.000 2.746 32 F HA 0.021 4.547 4.527 -0.001 0.000 0.297 32 F C 2.444 178.267 175.800 0.039 0.000 1.113 32 F CA 0.481 58.517 58.000 0.059 0.000 1.367 32 F CB 0.022 39.082 39.000 0.101 0.000 1.111 32 F HN -0.056 nan 8.300 nan 0.000 0.590 33 S N 0.026 115.849 115.700 0.205 0.000 2.425 33 S HA 0.062 4.531 4.470 -0.001 0.000 0.225 33 S C 2.223 176.869 174.600 0.076 0.000 1.024 33 S CA 0.593 58.872 58.200 0.132 0.000 0.951 33 S CB -0.546 62.719 63.200 0.108 0.000 0.796 33 S HN 0.149 nan 8.310 nan 0.000 0.498 34 A N 1.848 124.697 122.820 0.049 0.000 1.933 34 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 34 A C 2.067 179.659 177.584 0.014 0.000 1.175 34 A CA 1.360 53.408 52.037 0.018 0.000 0.628 34 A CB -0.385 18.612 19.000 -0.006 0.000 0.814 34 A HN 0.502 nan 8.150 nan 0.000 0.444 35 E N -1.227 118.983 120.200 0.017 0.000 2.463 35 E HA 0.358 4.708 4.350 -0.001 0.000 0.193 35 E C 0.532 177.158 176.600 0.044 0.000 1.041 35 E CA 0.511 56.919 56.400 0.013 0.000 0.879 35 E CB 0.039 29.732 29.700 -0.013 0.000 0.997 35 E HN 0.729 nan 8.360 nan 0.000 0.478 36 A N 0.591 123.451 122.820 0.068 0.000 2.687 36 A HA -0.181 4.139 4.320 -0.001 0.000 0.299 36 A C 0.339 177.983 177.584 0.101 0.000 1.497 36 A CA 0.484 52.568 52.037 0.078 0.000 0.751 36 A CB -2.249 16.780 19.000 0.049 0.000 1.048 36 A HN 0.061 nan 8.150 nan 0.000 0.464 37 V N 0.487 120.502 119.914 0.169 0.000 2.465 37 V HA 0.252 4.371 4.120 -0.001 0.000 0.279 37 V C 0.638 176.861 176.094 0.216 0.000 1.045 37 V CA -0.111 62.318 62.300 0.216 0.000 0.938 37 V CB 1.400 33.409 31.823 0.310 0.000 0.986 37 V HN 0.638 nan 8.190 nan 0.000 0.467 38 N N 3.155 121.920 118.700 0.109 0.000 2.426 38 N HA 0.702 5.441 4.740 -0.001 0.000 0.257 38 N C 0.154 175.654 175.510 -0.016 0.000 1.002 38 N CA 0.019 53.081 53.050 0.019 0.000 0.942 38 N CB 1.553 40.039 38.487 -0.001 0.000 1.112 38 N HN 0.988 nan 8.380 nan 0.000 0.499 39 G N 0.025 108.769 108.800 -0.093 0.000 2.430 39 G HA2 0.487 4.446 3.960 -0.001 0.000 0.300 39 G HA3 0.487 4.446 3.960 -0.001 0.000 0.300 39 G C -2.040 172.737 174.900 -0.205 0.000 1.330 39 G CA -0.398 44.609 45.100 -0.155 0.000 0.813 39 G HN 0.426 nan 8.290 nan 0.000 0.487 40 V N -0.312 119.489 119.914 -0.189 0.000 2.888 40 V HA 0.813 4.932 4.120 -0.001 0.000 0.309 40 V C -1.887 174.397 176.094 0.317 0.000 1.114 40 V CA -0.911 61.415 62.300 0.044 0.000 0.940 40 V CB 1.854 33.683 31.823 0.010 0.000 1.021 40 V HN 1.019 nan 8.190 nan 0.000 0.426 41 F N 5.842 126.062 119.950 0.449 0.000 2.482 41 F HA 0.816 5.342 4.527 -0.001 0.000 0.331 41 F C -0.678 175.379 175.800 0.428 0.000 1.115 41 F CA -0.703 57.612 58.000 0.524 0.000 0.955 41 F CB 1.990 41.319 39.000 0.550 0.000 1.136 41 F HN 0.333 nan 8.300 nan 0.000 0.452 42 V N 6.959 126.774 119.914 -0.165 0.000 2.495 42 V HA 0.584 4.704 4.120 -0.001 0.000 0.298 42 V C -1.251 174.551 176.094 -0.486 0.000 1.031 42 V CA -0.777 61.430 62.300 -0.155 0.000 0.871 42 V CB 1.671 33.522 31.823 0.047 0.000 0.988 42 V HN 0.659 nan 8.190 nan 0.000 0.432 43 L N 5.930 127.032 121.223 -0.202 0.000 2.476 43 L HA 0.736 5.076 4.340 -0.001 0.000 0.269 43 L C -0.939 176.038 176.870 0.179 0.000 0.965 43 L CA 0.160 54.951 54.840 -0.082 0.000 0.845 43 L CB 1.475 43.482 42.059 -0.086 0.000 1.259 43 L HN 0.768 nan 8.230 nan 0.000 0.403 44 c N 3.923 122.663 118.600 0.234 0.000 2.369 44 c HA 0.546 5.115 4.570 -0.001 0.000 0.322 44 c C -0.163 174.071 174.090 0.239 0.000 1.258 44 c CA -1.060 55.413 56.329 0.240 0.000 1.487 44 c CB 1.261 43.910 42.510 0.231 0.000 2.165 44 c HN 0.816 nan 8.230 nan 0.000 0.483 45 K N 2.257 122.760 120.400 0.171 0.000 2.234 45 K HA 0.427 4.747 4.320 -0.001 0.000 0.277 45 K C 0.607 177.155 176.600 -0.086 0.000 1.038 45 K CA 0.177 56.446 56.287 -0.030 0.000 0.888 45 K CB 0.530 33.062 32.500 0.055 0.000 1.091 45 K HN 0.918 nan 8.250 nan 0.000 0.467 46 S N 0.887 116.453 115.700 -0.224 0.000 1.537 46 S HA -0.242 4.227 4.470 -0.001 0.000 0.241 46 S C -0.104 174.546 174.600 0.083 0.000 0.763 46 S CA 1.661 59.789 58.200 -0.120 0.000 1.304 46 S CB -1.438 61.715 63.200 -0.078 0.000 1.584 46 S HN 0.979 nan 8.310 nan 0.000 0.514 47 S N -0.257 115.526 115.700 0.140 0.000 2.636 47 S HA 0.651 5.120 4.470 -0.001 0.000 0.268 47 S C 0.442 175.076 174.600 0.058 0.000 1.159 47 S CA 0.379 58.641 58.200 0.104 0.000 0.815 47 S CB 1.311 64.520 63.200 0.015 0.000 1.130 47 S HN 0.975 nan 8.310 nan 0.000 0.471 48 S N -0.110 115.547 115.700 -0.071 0.000 2.607 48 S HA 0.172 4.641 4.470 -0.001 0.000 0.224 48 S C 0.905 175.496 174.600 -0.016 0.000 0.969 48 S CA 0.026 58.191 58.200 -0.060 0.000 0.927 48 S CB -0.573 62.543 63.200 -0.140 0.000 0.772 48 S HN 0.668 nan 8.310 nan 0.000 0.533 49 K N 1.120 121.516 120.400 -0.006 0.000 2.426 49 K HA 0.220 4.540 4.320 -0.001 0.000 0.193 49 K C -0.198 176.415 176.600 0.021 0.000 1.028 49 K CA 0.160 56.449 56.287 0.003 0.000 1.047 49 K CB 0.304 32.802 32.500 -0.004 0.000 0.821 49 K HN 0.224 nan 8.250 nan 0.000 0.513 50 S N 1.132 116.855 115.700 0.039 0.000 2.080 50 S HA 0.236 4.705 4.470 -0.001 0.000 0.162 50 S C -0.646 174.006 174.600 0.086 0.000 1.618 50 S CA -0.706 57.527 58.200 0.055 0.000 1.200 50 S CB 0.351 63.583 63.200 0.053 0.000 1.135 50 S HN 0.139 nan 8.310 nan 0.000 0.455 51 c N 2.001 120.648 118.600 0.078 0.000 2.454 51 c HA 0.997 5.566 4.570 -0.001 0.000 0.336 51 c C 0.659 174.807 174.090 0.097 0.000 1.189 51 c CA -0.566 55.825 56.329 0.103 0.000 1.877 51 c CB 0.905 43.465 42.510 0.084 0.000 2.348 51 c HN 0.792 nan 8.230 nan 0.000 0.508 52 A N 1.111 124.019 122.820 0.146 0.000 2.515 52 A HA 0.954 5.273 4.320 -0.001 0.000 0.296 52 A C -0.635 177.086 177.584 0.229 0.000 1.094 52 A CA -0.339 51.760 52.037 0.103 0.000 0.718 52 A CB 1.915 20.918 19.000 0.005 0.000 1.307 52 A HN 0.891 nan 8.150 nan 0.000 0.408 53 T N -0.744 113.901 114.554 0.153 0.000 2.802 53 T HA 0.338 4.688 4.350 -0.001 0.000 0.311 53 T C 0.296 175.150 174.700 0.258 0.000 1.405 53 T CA 0.035 62.329 62.100 0.323 0.000 1.016 53 T CB 1.087 70.074 68.868 0.198 0.000 1.352 53 T HN 0.889 nan 8.240 nan 0.000 0.498 54 N N 1.526 120.488 118.700 0.436 0.000 2.416 54 N HA 0.031 4.770 4.740 -0.001 0.000 0.177 54 N C -0.224 175.339 175.510 0.089 0.000 1.036 54 N CA 0.505 53.728 53.050 0.289 0.000 0.901 54 N CB 0.281 39.002 38.487 0.390 0.000 0.976 54 N HN 0.600 nan 8.380 nan 0.000 0.444 55 D N 0.022 120.470 120.400 0.080 0.000 2.319 55 D HA 0.218 4.857 4.640 -0.001 0.000 0.237 55 D C 0.838 177.162 176.300 0.039 0.000 1.353 55 D CA -0.420 53.592 54.000 0.020 0.000 0.992 55 D CB 0.796 41.576 40.800 -0.034 0.000 1.368 55 D HN -0.090 nan 8.370 nan 0.000 0.564 56 L N 2.087 123.328 121.223 0.029 0.000 2.042 56 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 56 L C 2.546 179.434 176.870 0.029 0.000 1.076 56 L CA 1.648 56.507 54.840 0.032 0.000 0.749 56 L CB -0.328 41.741 42.059 0.017 0.000 0.893 56 L HN 0.452 nan 8.230 nan 0.000 0.432 57 A N 0.251 123.083 122.820 0.019 0.000 1.851 57 A HA -0.286 4.033 4.320 -0.001 0.000 0.216 57 A C 2.433 180.035 177.584 0.030 0.000 1.195 57 A CA 2.153 54.200 52.037 0.017 0.000 0.622 57 A CB -0.642 18.362 19.000 0.007 0.000 0.831 57 A HN 0.374 nan 8.150 nan 0.000 0.444 58 R N -0.557 119.966 120.500 0.038 0.000 2.235 58 R HA 0.064 4.404 4.340 -0.001 0.000 0.213 58 R C 2.147 178.509 176.300 0.103 0.000 1.059 58 R CA 1.052 57.196 56.100 0.073 0.000 0.997 58 R CB -0.350 29.982 30.300 0.053 0.000 0.884 58 R HN 0.460 nan 8.270 nan 0.000 0.462 59 A N -0.011 122.860 122.820 0.086 0.000 1.940 59 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 59 A C 1.863 179.514 177.584 0.111 0.000 1.176 59 A CA 1.930 54.031 52.037 0.107 0.000 0.631 59 A CB -0.233 18.823 19.000 0.094 0.000 0.814 59 A HN 0.363 nan 8.150 nan 0.000 0.446 60 S N -0.451 115.296 115.700 0.078 0.000 2.577 60 S HA 0.151 4.620 4.470 -0.001 0.000 0.219 60 S C 0.418 175.041 174.600 0.039 0.000 0.962 60 S CA -0.216 58.020 58.200 0.059 0.000 0.921 60 S CB 0.105 63.325 63.200 0.034 0.000 0.789 60 S HN 0.487 nan 8.310 nan 0.000 0.497 61 K N 2.319 122.746 120.400 0.045 0.000 2.249 61 K HA 0.239 4.558 4.320 -0.001 0.000 0.280 61 K C -0.214 176.311 176.600 -0.125 0.000 1.033 61 K CA 0.034 56.281 56.287 -0.068 0.000 0.946 61 K CB 0.773 33.213 32.500 -0.100 0.000 1.005 61 K HN 0.310 nan 8.250 nan 0.000 0.469 62 E N 2.483 122.536 120.200 -0.244 0.000 2.197 62 E HA 0.232 4.581 4.350 -0.001 0.000 0.281 62 E C -1.086 175.342 176.600 -0.287 0.000 0.995 62 E CA -0.439 55.892 56.400 -0.116 0.000 0.808 62 E CB 0.921 30.596 29.700 -0.042 0.000 1.093 62 E HN 0.344 nan 8.360 nan 0.000 0.394 63 Y N 0.579 121.022 120.300 0.238 0.000 2.576 63 Y HA 0.289 4.838 4.550 -0.001 0.000 0.346 63 Y C 0.194 176.313 175.900 0.365 0.000 1.018 63 Y CA -1.097 57.161 58.100 0.264 0.000 1.050 63 Y CB 1.125 39.715 38.460 0.216 0.000 1.280 63 Y HN 0.338 nan 8.280 nan 0.000 0.474 64 L N 4.636 126.142 121.223 0.471 0.000 2.578 64 L HA -0.033 4.306 4.340 -0.001 0.000 0.279 64 L C -1.366 175.841 176.870 0.561 0.000 1.227 64 L CA -0.760 54.319 54.840 0.398 0.000 0.900 64 L CB 0.598 42.831 42.059 0.290 0.000 1.144 64 L HN 0.526 nan 8.230 nan 0.000 0.496 65 P HA -0.064 nan 4.420 nan 0.000 0.227 65 P C 0.810 178.216 177.300 0.178 0.000 1.161 65 P CA 1.112 64.288 63.100 0.126 0.000 0.788 65 P CB 0.281 32.097 31.700 0.192 0.000 0.822 66 A N 0.470 123.480 122.820 0.317 0.000 5.578 66 A HA -0.294 4.025 4.320 -0.001 0.000 0.312 66 A C 1.872 179.669 177.584 0.356 0.000 1.861 66 A CA 2.082 54.317 52.037 0.330 0.000 0.719 66 A CB -2.370 16.824 19.000 0.324 0.000 1.323 66 A HN 0.206 nan 8.150 nan 0.000 0.387 67 S N 0.316 116.177 115.700 0.269 0.000 2.603 67 S HA 0.045 4.514 4.470 -0.001 0.000 0.229 67 S C 1.871 176.479 174.600 0.014 0.000 0.972 67 S CA 1.703 59.991 58.200 0.146 0.000 0.935 67 S CB -0.706 62.578 63.200 0.139 0.000 0.769 67 S HN 1.534 nan 8.310 nan 0.000 0.536 68 T N -0.365 114.198 114.554 0.015 0.000 2.929 68 T HA -0.024 4.325 4.350 -0.001 0.000 0.271 68 T C 0.671 175.304 174.700 -0.113 0.000 1.085 68 T CA 0.315 62.362 62.100 -0.088 0.000 1.125 68 T CB -0.555 68.160 68.868 -0.255 0.000 0.874 68 T HN 0.227 nan 8.240 nan 0.000 0.494 72 P HA -0.115 nan 4.420 nan 0.000 0.216 72 P C 1.052 178.081 177.300 -0.452 0.000 1.153 72 P CA 1.848 64.706 63.100 -0.405 0.000 0.848 72 P CB -0.248 30.895 31.700 -0.929 0.000 0.787 73 N N -0.195 118.001 118.700 -0.840 0.000 2.069 73 N HA -0.174 4.566 4.740 -0.001 0.000 0.191 73 N C 1.854 177.308 175.510 -0.094 0.000 1.031 73 N CA 1.235 54.015 53.050 -0.451 0.000 0.852 73 N CB -0.261 37.934 38.487 -0.487 0.000 1.018 73 N HN -0.020 nan 8.380 nan 0.000 0.423 74 A N 1.090 123.909 122.820 -0.003 0.000 1.877 74 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 74 A C 2.097 179.684 177.584 0.004 0.000 1.186 74 A CA 1.045 53.151 52.037 0.115 0.000 0.620 74 A CB -0.665 18.420 19.000 0.142 0.000 0.822 74 A HN 0.330 nan 8.150 nan 0.000 0.443 75 I N -0.329 120.222 120.570 -0.031 0.000 2.163 75 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 75 I C 2.302 178.381 176.117 -0.064 0.000 1.085 75 I CA 1.529 62.814 61.300 -0.026 0.000 1.347 75 I CB -0.426 37.565 38.000 -0.016 0.000 1.044 75 I HN 0.291 nan 8.210 nan 0.000 0.408 76 I N 0.841 121.350 120.570 -0.101 0.000 2.226 76 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 76 I C 2.707 178.687 176.117 -0.227 0.000 1.100 76 I CA 1.561 62.669 61.300 -0.321 0.000 1.374 76 I CB -0.907 36.927 38.000 -0.278 0.000 1.057 76 I HN 0.272 nan 8.210 nan 0.000 0.413 77 G N 1.084 109.821 108.800 -0.105 0.000 2.440 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 77 G C 1.717 176.588 174.900 -0.048 0.000 1.154 77 G CA 0.621 45.687 45.100 -0.056 0.000 0.767 77 G HN 0.263 nan 8.290 nan 0.000 0.552 78 L N -0.142 121.053 121.223 -0.047 0.000 2.056 78 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 78 L C 2.955 179.794 176.870 -0.051 0.000 1.078 78 L CA 0.902 55.721 54.840 -0.036 0.000 0.749 78 L CB -0.279 41.764 42.059 -0.025 0.000 0.901 78 L HN 0.091 nan 8.230 nan 0.000 0.433 79 E N -0.085 120.057 120.200 -0.096 0.000 2.110 79 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 79 E C 2.207 178.779 176.600 -0.046 0.000 0.988 79 E CA 1.960 58.307 56.400 -0.088 0.000 0.804 79 E CB -0.269 29.293 29.700 -0.230 0.000 0.745 79 E HN 0.569 nan 8.360 nan 0.000 0.458 80 T N -3.739 110.768 114.554 -0.079 0.000 3.067 80 T HA 0.212 4.562 4.350 -0.001 0.000 0.261 80 T C 1.539 176.244 174.700 0.009 0.000 1.110 80 T CA 0.958 63.057 62.100 -0.001 0.000 1.113 80 T CB 0.357 69.227 68.868 0.002 0.000 0.917 80 T HN 0.237 nan 8.240 nan 0.000 0.499 81 G N 0.357 109.153 108.800 -0.007 0.000 2.175 81 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 81 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 81 G C 0.933 175.830 174.900 -0.004 0.000 0.982 81 G CA 0.176 45.274 45.100 -0.004 0.000 0.641 81 G HN 0.483 nan 8.290 nan 0.000 0.527 82 V N 0.869 120.783 119.914 0.000 0.000 2.282 82 V HA -0.044 4.076 4.120 -0.001 0.000 0.249 82 V C 1.809 177.908 176.094 0.008 0.000 1.057 82 V CA 2.093 64.398 62.300 0.009 0.000 1.032 82 V CB -0.308 31.525 31.823 0.018 0.000 0.645 82 V HN 0.530 nan 8.190 nan 0.000 0.447 83 I N 0.587 121.165 120.570 0.012 0.000 2.325 83 I HA 0.134 4.303 4.170 -0.001 0.000 0.291 83 I C 1.325 177.428 176.117 -0.023 0.000 1.019 83 I CA 0.110 61.419 61.300 0.016 0.000 1.302 83 I CB 1.079 39.124 38.000 0.075 0.000 1.401 83 I HN 0.079 nan 8.210 nan 0.000 0.485 84 K N 5.180 125.546 120.400 -0.058 0.000 2.062 84 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 84 K C 0.335 176.910 176.600 -0.042 0.000 1.051 84 K CA 1.331 57.588 56.287 -0.050 0.000 0.941 84 K CB 0.242 32.703 32.500 -0.064 0.000 0.719 84 K HN 0.906 nan 8.250 nan 0.000 0.440 85 N N -2.201 116.468 118.700 -0.051 0.000 3.395 85 N HA -0.125 4.614 4.740 -0.001 0.000 0.293 85 N C -0.063 175.395 175.510 -0.085 0.000 1.489 85 N CA -0.350 52.660 53.050 -0.066 0.000 0.871 85 N CB 0.244 38.689 38.487 -0.071 0.000 1.649 85 N HN 0.027 nan 8.380 nan 0.000 0.501 86 E N -1.454 118.639 120.200 -0.178 0.000 2.338 86 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 86 E C -0.113 176.379 176.600 -0.179 0.000 1.007 86 E CA 1.013 57.289 56.400 -0.208 0.000 0.849 86 E CB -0.408 29.092 29.700 -0.333 0.000 0.774 86 E HN 0.541 nan 8.360 nan 0.000 0.506 87 H N 0.622 119.695 119.070 0.004 0.000 2.520 87 H HA 0.172 4.727 4.556 -0.001 0.000 0.284 87 H C 0.057 175.360 175.328 -0.041 0.000 1.037 87 H CA -0.190 55.855 56.048 -0.004 0.000 1.168 87 H CB -0.022 29.735 29.762 -0.007 0.000 1.497 87 H HN 0.298 nan 8.280 nan 0.000 0.547 88 Q N 1.531 121.329 119.800 -0.003 0.000 2.300 88 Q HA 0.171 4.510 4.340 -0.001 0.000 0.280 88 Q C -0.633 175.235 176.000 -0.219 0.000 1.033 88 Q CA -0.105 55.594 55.803 -0.173 0.000 0.903 88 Q CB 0.725 29.258 28.738 -0.342 0.000 1.195 88 Q HN 0.001 nan 8.270 nan 0.000 0.386 89 V N 5.597 125.375 119.914 -0.227 0.000 2.439 89 V HA 0.247 4.367 4.120 -0.001 0.000 0.282 89 V C -0.561 175.357 176.094 -0.293 0.000 1.039 89 V CA -0.416 61.804 62.300 -0.133 0.000 0.913 89 V CB 0.764 32.571 31.823 -0.025 0.000 0.983 89 V HN 0.640 nan 8.190 nan 0.000 0.460 90 F N 3.919 123.879 119.950 0.016 0.000 2.334 90 F HA 0.417 4.943 4.527 -0.002 0.000 0.365 90 F C 0.827 176.667 175.800 0.067 0.000 1.124 90 F CA -0.610 57.399 58.000 0.014 0.000 1.166 90 F CB 0.400 39.384 39.000 -0.026 0.000 1.355 90 F HN 0.348 nan 8.300 nan 0.000 0.532 91 K N 2.101 122.597 120.400 0.160 0.000 2.350 91 K HA 0.029 4.348 4.320 -0.001 0.000 0.279 91 K C -0.491 176.269 176.600 0.268 0.000 1.027 91 K CA -0.508 55.884 56.287 0.176 0.000 0.969 91 K CB 0.759 33.317 32.500 0.096 0.000 0.954 91 K HN 0.514 nan 8.250 nan 0.000 0.474 92 W N 4.545 125.896 121.300 0.084 0.000 2.266 92 W HA 0.029 4.692 4.660 0.005 0.000 0.317 92 W C 0.380 176.938 176.519 0.065 0.000 1.310 92 W CA -0.830 56.566 57.345 0.085 0.000 1.207 92 W CB 0.401 29.915 29.460 0.090 0.000 1.199 92 W HN 0.724 nan 8.180 nan 0.000 0.544 93 D N 2.405 122.705 120.400 -0.167 0.000 2.363 93 D HA 0.078 4.717 4.640 -0.001 0.000 0.220 93 D C 1.657 177.565 176.300 -0.653 0.000 0.994 93 D CA 0.860 54.682 54.000 -0.297 0.000 0.890 93 D CB -0.264 40.462 40.800 -0.124 0.000 0.906 93 D HN 0.728 nan 8.370 nan 0.000 0.530 94 G N -0.472 107.375 108.800 -1.589 0.000 2.176 94 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.232 94 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.232 94 G C 0.078 174.395 174.900 -0.970 0.000 0.986 94 G CA -0.001 44.075 45.100 -1.705 0.000 0.643 94 G HN 0.322 nan 8.290 nan 0.000 0.522 95 K N 0.765 120.851 120.400 -0.523 0.000 2.118 95 K HA 0.540 4.859 4.320 -0.001 0.000 0.267 95 K C -2.610 174.179 176.600 0.314 0.000 0.991 95 K CA -2.382 53.883 56.287 -0.036 0.000 0.916 95 K CB 0.822 33.322 32.500 0.001 0.000 1.041 95 K HN 0.011 nan 8.250 nan 0.000 0.455 96 P HA 0.108 nan 4.420 nan 0.000 0.263 96 P C -0.348 177.134 177.300 0.303 0.000 1.195 96 P CA 0.311 63.587 63.100 0.294 0.000 0.762 96 P CB 0.485 32.286 31.700 0.168 0.000 0.799 97 R N 2.000 122.683 120.500 0.304 0.000 2.856 97 R HA 0.634 4.974 4.340 -0.001 0.000 0.258 97 R C 1.246 177.635 176.300 0.149 0.000 1.066 97 R CA -0.789 55.479 56.100 0.281 0.000 1.045 97 R CB 1.153 31.665 30.300 0.352 0.000 1.178 97 R HN 0.346 nan 8.270 nan 0.000 0.499 98 A N 1.275 124.199 122.820 0.172 0.000 1.968 98 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 98 A C 0.633 178.023 177.584 -0.324 0.000 1.169 98 A CA 1.093 53.117 52.037 -0.022 0.000 0.638 98 A CB 0.024 19.084 19.000 0.101 0.000 0.812 98 A HN 0.497 nan 8.150 nan 0.000 0.446 99 M N -1.726 117.441 119.600 -0.722 0.000 2.456 99 M HA 0.305 4.785 4.480 -0.001 0.000 0.324 99 M C 0.678 176.663 176.300 -0.526 0.000 1.124 99 M CA -0.579 54.215 55.300 -0.843 0.000 0.959 99 M CB 2.204 33.848 32.600 -1.595 0.000 1.692 99 M HN 0.074 nan 8.290 nan 0.000 0.444 100 K N 1.101 121.290 120.400 -0.353 0.000 2.147 100 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 100 K C 1.542 177.997 176.600 -0.241 0.000 1.049 100 K CA 1.901 58.043 56.287 -0.241 0.000 0.936 100 K CB 0.164 32.568 32.500 -0.161 0.000 0.722 100 K HN 0.621 nan 8.250 nan 0.000 0.446 101 Q N -1.027 118.616 119.800 -0.262 0.000 2.291 101 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 101 Q C 0.986 176.998 176.000 0.021 0.000 0.976 101 Q CA 1.111 56.839 55.803 -0.126 0.000 0.875 101 Q CB -0.039 28.650 28.738 -0.082 0.000 0.927 101 Q HN 0.483 nan 8.270 nan 0.000 0.450 102 W N 0.861 122.066 121.300 -0.159 0.000 2.905 102 W HA 0.083 4.741 4.660 -0.003 0.000 0.251 102 W C 0.246 176.490 176.519 -0.459 0.000 1.305 102 W CA -0.061 57.163 57.345 -0.201 0.000 1.465 102 W CB -0.046 29.344 29.460 -0.117 0.000 1.122 102 W HN 0.066 nan 8.180 nan 0.000 0.659 103 E N 2.048 121.962 120.200 -0.476 0.000 1.979 103 E HA 0.225 4.574 4.350 -0.001 0.000 0.285 103 E C 0.291 176.179 176.600 -1.186 0.000 1.188 103 E CA 0.030 55.590 56.400 -1.400 0.000 1.214 103 E CB -0.322 28.664 29.700 -1.189 0.000 1.210 103 E HN 0.200 nan 8.360 nan 0.000 0.477 104 R N -0.186 119.902 120.500 -0.686 0.000 2.825 104 R HA 0.206 4.545 4.340 -0.001 0.000 0.274 104 R C -1.710 174.650 176.300 0.100 0.000 1.026 104 R CA -1.048 54.995 56.100 -0.094 0.000 0.867 104 R CB 0.403 30.666 30.300 -0.061 0.000 1.268 104 R HN -0.142 nan 8.270 nan 0.000 0.491 105 D N 1.579 122.096 120.400 0.195 0.000 2.414 105 D HA 0.326 4.966 4.640 -0.001 0.000 0.242 105 D C -0.252 176.137 176.300 0.148 0.000 1.129 105 D CA 0.378 54.494 54.000 0.194 0.000 0.885 105 D CB 0.759 41.657 40.800 0.164 0.000 1.198 105 D HN 0.335 nan 8.370 nan 0.000 0.437 106 L N 1.068 122.400 121.223 0.181 0.000 2.401 106 L HA 0.349 4.688 4.340 -0.001 0.000 0.266 106 L C 0.812 177.830 176.870 0.247 0.000 0.991 106 L CA -0.902 54.040 54.840 0.169 0.000 0.818 106 L CB 2.202 44.334 42.059 0.122 0.000 1.321 106 L HN 0.392 nan 8.230 nan 0.000 0.413 107 T N -1.413 113.259 114.554 0.197 0.000 2.732 107 T HA 0.186 4.535 4.350 -0.001 0.000 0.287 107 T C 0.944 175.812 174.700 0.279 0.000 0.993 107 T CA -0.518 61.723 62.100 0.236 0.000 0.966 107 T CB 0.918 69.884 68.868 0.163 0.000 1.047 107 T HN 0.470 nan 8.240 nan 0.000 0.527 108 L N 0.419 121.828 121.223 0.311 0.000 2.012 108 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 108 L C 2.951 179.902 176.870 0.135 0.000 1.073 108 L CA 1.996 56.974 54.840 0.229 0.000 0.748 108 L CB -0.976 41.219 42.059 0.226 0.000 0.891 108 L HN 0.861 nan 8.230 nan 0.000 0.431 109 R N -0.740 119.833 120.500 0.122 0.000 2.091 109 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 109 R C 2.213 178.564 176.300 0.085 0.000 1.136 109 R CA 1.529 57.683 56.100 0.090 0.000 0.959 109 R CB -0.920 29.425 30.300 0.075 0.000 0.856 109 R HN 0.542 nan 8.270 nan 0.000 0.437 110 G N -0.011 108.846 108.800 0.095 0.000 2.491 110 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.218 110 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.218 110 G C 1.534 176.482 174.900 0.080 0.000 1.180 110 G CA 0.946 46.098 45.100 0.087 0.000 0.774 110 G HN 0.513 nan 8.290 nan 0.000 0.562 111 A N 0.520 123.380 122.820 0.065 0.000 1.933 111 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 111 A C 2.430 180.082 177.584 0.113 0.000 1.175 111 A CA 1.334 53.395 52.037 0.040 0.000 0.628 111 A CB -0.316 18.612 19.000 -0.121 0.000 0.814 111 A HN 0.408 nan 8.150 nan 0.000 0.444 112 I N -0.642 120.005 120.570 0.129 0.000 2.202 112 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 112 I C 2.669 178.796 176.117 0.015 0.000 1.091 112 I CA 1.209 62.517 61.300 0.013 0.000 1.368 112 I CB -0.397 37.608 38.000 0.009 0.000 1.058 112 I HN 0.353 nan 8.210 nan 0.000 0.410 113 Q N 0.317 120.147 119.800 0.051 0.000 2.167 113 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 113 Q C 2.168 178.225 176.000 0.094 0.000 0.970 113 Q CA 1.687 57.529 55.803 0.064 0.000 0.855 113 Q CB -0.132 28.641 28.738 0.059 0.000 0.911 113 Q HN 0.610 nan 8.270 nan 0.000 0.438 114 V N -3.381 116.603 119.914 0.118 0.000 3.647 114 V HA 0.238 4.357 4.120 -0.001 0.000 0.279 114 V C 0.731 176.999 176.094 0.291 0.000 1.314 114 V CA 0.409 62.831 62.300 0.203 0.000 1.125 114 V CB 0.346 32.316 31.823 0.244 0.000 0.907 114 V HN 0.202 nan 8.190 nan 0.000 0.434 115 S N 0.636 116.414 115.700 0.129 0.000 3.797 115 S HA -0.180 4.289 4.470 -0.001 0.000 0.374 115 S C 0.516 174.993 174.600 -0.204 0.000 0.970 115 S CA 0.451 58.683 58.200 0.052 0.000 1.177 115 S CB -1.567 61.748 63.200 0.191 0.000 0.891 115 S HN 2.133 nan 8.310 nan 0.000 0.491 116 A N 1.925 124.477 122.820 -0.447 0.000 2.805 116 A HA 0.530 4.849 4.320 -0.001 0.000 0.301 116 A C 1.431 178.526 177.584 -0.815 0.000 1.557 116 A CA 0.149 51.475 52.037 -1.184 0.000 1.254 116 A CB 0.094 18.745 19.000 -0.581 0.000 1.114 116 A HN 0.828 nan 8.150 nan 0.000 0.553 117 V N 3.994 123.258 119.914 -1.084 0.000 2.250 117 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 117 V C -0.020 175.973 176.094 -0.167 0.000 1.060 117 V CA 2.771 64.832 62.300 -0.399 0.000 1.030 117 V CB -1.339 30.294 31.823 -0.318 0.000 0.643 117 V HN 0.696 nan 8.190 nan 0.000 0.445 118 P HA -0.106 nan 4.420 nan 0.000 0.216 118 P C 1.918 179.200 177.300 -0.030 0.000 1.150 118 P CA 1.421 64.494 63.100 -0.045 0.000 0.837 118 P CB -0.164 31.554 31.700 0.030 0.000 0.786 119 V N -0.792 119.046 119.914 -0.126 0.000 2.282 119 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 119 V C 2.437 178.337 176.094 -0.322 0.000 1.057 119 V CA 1.952 64.096 62.300 -0.261 0.000 1.032 119 V CB -1.545 29.974 31.823 -0.507 0.000 0.645 119 V HN -0.054 nan 8.190 nan 0.000 0.447 120 F N -0.229 119.623 119.950 -0.163 0.000 2.367 120 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 120 F C 2.546 178.417 175.800 0.120 0.000 1.094 120 F CA 1.074 59.019 58.000 -0.092 0.000 1.409 120 F CB -0.354 38.556 39.000 -0.151 0.000 1.064 120 F HN 0.125 nan 8.300 nan 0.000 0.528 121 Q N -0.271 119.735 119.800 0.343 0.000 2.050 121 Q HA -0.286 4.054 4.340 -0.001 0.000 0.202 121 Q C 2.176 178.296 176.000 0.200 0.000 0.980 121 Q CA 1.787 57.784 55.803 0.325 0.000 0.840 121 Q CB -0.280 28.549 28.738 0.152 0.000 0.898 121 Q HN 0.275 nan 8.270 nan 0.000 0.424 122 Q N 0.893 120.758 119.800 0.109 0.000 2.119 122 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 122 Q C 1.730 177.774 176.000 0.074 0.000 0.972 122 Q CA 1.342 57.196 55.803 0.084 0.000 0.847 122 Q CB -0.190 28.590 28.738 0.070 0.000 0.903 122 Q HN 0.412 nan 8.270 nan 0.000 0.433 123 I N 0.201 120.781 120.570 0.017 0.000 2.163 123 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 123 I C 2.218 178.384 176.117 0.082 0.000 1.085 123 I CA 1.252 62.553 61.300 0.000 0.000 1.347 123 I CB -0.585 37.316 38.000 -0.164 0.000 1.044 123 I HN 0.303 nan 8.210 nan 0.000 0.408 124 A N 0.737 123.654 122.820 0.161 0.000 1.902 124 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 124 A C 2.374 180.093 177.584 0.226 0.000 1.181 124 A CA 1.564 53.752 52.037 0.252 0.000 0.623 124 A CB -0.580 18.686 19.000 0.443 0.000 0.818 124 A HN 0.332 nan 8.150 nan 0.000 0.443 125 R N -0.316 120.297 120.500 0.188 0.000 2.081 125 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 125 R C 2.089 178.453 176.300 0.107 0.000 1.131 125 R CA 1.690 57.875 56.100 0.141 0.000 0.960 125 R CB -0.316 30.051 30.300 0.113 0.000 0.856 125 R HN 0.677 nan 8.270 nan 0.000 0.436 126 E N 0.028 120.283 120.200 0.092 0.000 2.152 126 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 126 E C 2.009 178.651 176.600 0.071 0.000 0.983 126 E CA 0.951 57.393 56.400 0.070 0.000 0.818 126 E CB 0.127 29.861 29.700 0.056 0.000 0.758 126 E HN 0.100 nan 8.360 nan 0.000 0.467 127 V N 0.469 120.434 119.914 0.084 0.000 2.261 127 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 127 V C 1.167 177.318 176.094 0.096 0.000 1.047 127 V CA 1.415 63.766 62.300 0.086 0.000 1.015 127 V CB -0.971 30.909 31.823 0.096 0.000 0.642 127 V HN 0.525 nan 8.190 nan 0.000 0.446 128 G N -0.694 108.173 108.800 0.112 0.000 2.712 128 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.686 128 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.686 128 G C 0.308 175.258 174.900 0.083 0.000 1.321 128 G CA 0.193 45.349 45.100 0.094 0.000 0.813 128 G HN 0.316 nan 8.290 nan 0.000 0.599 129 E N -0.627 119.606 120.200 0.055 0.000 2.077 129 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 129 E C 2.632 179.227 176.600 -0.009 0.000 0.989 129 E CA 1.927 58.332 56.400 0.008 0.000 0.800 129 E CB -0.103 29.592 29.700 -0.008 0.000 0.746 129 E HN 0.495 nan 8.360 nan 0.000 0.452 130 V N 1.021 120.936 119.914 0.002 0.000 2.295 130 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 130 V C 2.466 178.556 176.094 -0.007 0.000 1.049 130 V CA 2.021 64.314 62.300 -0.012 0.000 1.024 130 V CB -0.507 31.311 31.823 -0.008 0.000 0.648 130 V HN 0.249 nan 8.190 nan 0.000 0.447 131 R N -0.999 119.524 120.500 0.038 0.000 2.092 131 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 131 R C 2.267 178.661 176.300 0.156 0.000 1.119 131 R CA 1.671 57.831 56.100 0.100 0.000 0.970 131 R CB -0.391 30.008 30.300 0.165 0.000 0.864 131 R HN 0.393 nan 8.270 nan 0.000 0.440 132 M N 0.979 120.645 119.600 0.109 0.000 2.080 132 M HA -0.206 4.274 4.480 -0.001 0.000 0.260 132 M C 2.171 178.476 176.300 0.008 0.000 1.068 132 M CA 1.777 57.135 55.300 0.097 0.000 1.109 132 M CB -0.217 32.430 32.600 0.078 0.000 1.342 132 M HN -0.094 nan 8.290 nan 0.000 0.405 133 Q N 0.262 120.029 119.800 -0.055 0.000 2.061 133 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 133 Q C 2.080 178.019 176.000 -0.102 0.000 0.984 133 Q CA 2.450 58.200 55.803 -0.088 0.000 0.846 133 Q CB -0.359 28.326 28.738 -0.088 0.000 0.902 133 Q HN 0.616 nan 8.270 nan 0.000 0.421 134 K N -1.334 118.986 120.400 -0.134 0.000 2.026 134 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 134 K C 1.818 178.196 176.600 -0.370 0.000 1.048 134 K CA 1.537 57.673 56.287 -0.252 0.000 0.929 134 K CB -0.259 32.041 32.500 -0.333 0.000 0.713 134 K HN 0.273 nan 8.250 nan 0.000 0.439 135 Y N 1.018 121.151 120.300 -0.279 0.000 2.314 135 Y HA -0.088 4.462 4.550 -0.001 0.000 0.293 135 Y C 1.974 177.431 175.900 -0.739 0.000 1.129 135 Y CA 0.972 58.715 58.100 -0.595 0.000 1.201 135 Y CB -0.024 38.073 38.460 -0.606 0.000 0.999 135 Y HN 0.015 nan 8.280 nan 0.000 0.541 136 L N -0.142 120.955 121.223 -0.210 0.000 2.217 136 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 136 L C 2.453 179.331 176.870 0.013 0.000 1.107 136 L CA 1.191 56.002 54.840 -0.048 0.000 0.783 136 L CB -0.428 41.671 42.059 0.067 0.000 0.919 136 L HN 0.149 nan 8.230 nan 0.000 0.442 137 K N 1.061 121.429 120.400 -0.053 0.000 2.025 137 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 137 K C 2.089 178.689 176.600 0.001 0.000 1.049 137 K CA 1.325 57.599 56.287 -0.022 0.000 0.933 137 K CB 0.092 32.558 32.500 -0.056 0.000 0.714 137 K HN 0.174 nan 8.250 nan 0.000 0.438 138 K N -0.292 120.062 120.400 -0.077 0.000 2.063 138 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 138 K C 1.788 178.539 176.600 0.252 0.000 1.048 138 K CA 1.444 57.737 56.287 0.010 0.000 0.928 138 K CB -0.148 32.298 32.500 -0.091 0.000 0.713 138 K HN 0.154 nan 8.250 nan 0.000 0.442 139 F N 1.010 121.064 119.950 0.174 0.000 2.811 139 F HA 0.114 4.640 4.527 -0.001 0.000 0.301 139 F C 0.657 176.599 175.800 0.236 0.000 1.151 139 F CA -0.332 57.825 58.000 0.260 0.000 1.412 139 F CB -0.684 38.537 39.000 0.369 0.000 1.113 139 F HN -0.188 nan 8.300 nan 0.000 0.579 140 S N -0.147 115.736 115.700 0.305 0.000 3.628 140 S HA -0.301 4.168 4.470 -0.001 0.000 0.373 140 S C -0.219 174.499 174.600 0.198 0.000 0.968 140 S CA 0.111 58.429 58.200 0.197 0.000 1.215 140 S CB -2.520 60.767 63.200 0.145 0.000 0.912 140 S HN 0.491 nan 8.310 nan 0.000 0.495 141 Y N 2.274 122.635 120.300 0.101 0.000 2.595 141 Y HA 0.460 5.010 4.550 -0.001 0.000 0.347 141 Y C 1.141 177.065 175.900 0.040 0.000 1.025 141 Y CA 1.009 59.128 58.100 0.032 0.000 1.295 141 Y CB -0.129 38.346 38.460 0.025 0.000 1.147 141 Y HN 0.703 nan 8.280 nan 0.000 0.515 142 G N 4.696 113.399 108.800 -0.162 0.000 2.566 142 G HA2 -0.457 3.502 3.960 -0.001 0.000 0.280 142 G HA3 -0.457 3.502 3.960 -0.001 0.000 0.280 142 G C 0.728 175.643 174.900 0.026 0.000 1.225 142 G CA 0.520 45.573 45.100 -0.078 0.000 0.966 142 G HN 0.893 nan 8.290 nan 0.000 0.560 143 N N 0.819 119.547 118.700 0.046 0.000 2.461 143 N HA 0.035 4.774 4.740 -0.001 0.000 0.188 143 N C 1.155 176.694 175.510 0.049 0.000 1.134 143 N CA 1.422 54.496 53.050 0.040 0.000 0.878 143 N CB -0.041 38.465 38.487 0.031 0.000 0.972 143 N HN 1.044 nan 8.380 nan 0.000 0.456 144 Q N -1.442 118.410 119.800 0.087 0.000 2.494 144 Q HA -0.205 4.134 4.340 -0.001 0.000 0.266 144 Q C -0.997 175.000 176.000 -0.004 0.000 1.053 144 Q CA 0.652 56.495 55.803 0.066 0.000 1.029 144 Q CB -1.963 26.800 28.738 0.042 0.000 1.423 144 Q HN 0.454 nan 8.270 nan 0.000 0.516 145 N N 1.356 120.059 118.700 0.005 0.000 2.527 145 N HA 0.262 5.001 4.740 -0.001 0.000 0.236 145 N C 0.118 175.575 175.510 -0.088 0.000 0.999 145 N CA -0.420 52.609 53.050 -0.034 0.000 0.935 145 N CB 0.479 38.967 38.487 0.002 0.000 1.132 145 N HN 0.455 nan 8.380 nan 0.000 0.511 146 I N 0.671 121.096 120.570 -0.241 0.000 3.856 146 I HA 0.301 4.470 4.170 -0.001 0.000 0.333 146 I C 0.280 176.246 176.117 -0.251 0.000 1.525 146 I CA -0.649 60.329 61.300 -0.537 0.000 1.173 146 I CB -0.241 37.080 38.000 -1.131 0.000 1.175 146 I HN 0.217 nan 8.210 nan 0.000 0.424 147 S N 0.449 116.096 115.700 -0.088 0.000 2.592 147 S HA 0.641 5.110 4.470 -0.001 0.000 0.271 147 S C 1.046 175.664 174.600 0.029 0.000 1.326 147 S CA 0.317 58.501 58.200 -0.028 0.000 1.024 147 S CB 1.249 64.437 63.200 -0.020 0.000 0.921 147 S HN 0.965 nan 8.310 nan 0.000 0.527 148 G N -0.098 108.720 108.800 0.029 0.000 2.154 148 G HA2 0.410 4.369 3.960 -0.001 0.000 0.186 148 G HA3 0.410 4.369 3.960 -0.001 0.000 0.186 148 G C 0.688 175.613 174.900 0.043 0.000 1.000 148 G CA -0.148 44.971 45.100 0.033 0.000 0.664 148 G HN 2.474 nan 8.290 nan 0.000 0.513 149 G N -1.366 107.474 108.800 0.067 0.000 3.226 149 G HA2 0.238 4.198 3.960 -0.001 0.000 0.685 149 G HA3 0.238 4.198 3.960 -0.001 0.000 0.685 149 G C 0.415 175.423 174.900 0.181 0.000 1.207 149 G CA -0.042 45.105 45.100 0.079 0.000 0.877 149 G HN 1.328 nan 8.290 nan 0.000 0.585 150 I N 0.985 121.677 120.570 0.203 0.000 2.567 150 I HA -0.007 4.162 4.170 -0.001 0.000 0.257 150 I C 1.993 178.371 176.117 0.435 0.000 1.184 150 I CA 2.287 63.803 61.300 0.359 0.000 1.451 150 I CB 0.085 38.226 38.000 0.235 0.000 1.089 150 I HN 0.627 nan 8.210 nan 0.000 0.441 151 D N -0.513 119.990 120.400 0.172 0.000 2.363 151 D HA -0.017 4.622 4.640 -0.001 0.000 0.214 151 D C 1.130 177.152 176.300 -0.464 0.000 1.093 151 D CA 0.193 54.201 54.000 0.013 0.000 0.837 151 D CB -0.332 40.492 40.800 0.039 0.000 0.948 151 D HN 0.566 nan 8.370 nan 0.000 0.507 152 K N -0.298 119.828 120.400 -0.457 0.000 2.582 152 K HA 0.137 4.457 4.320 -0.001 0.000 0.204 152 K C 0.836 177.090 176.600 -0.577 0.000 1.221 152 K CA -0.470 55.412 56.287 -0.674 0.000 1.048 152 K CB -0.781 31.512 32.500 -0.344 0.000 1.011 152 K HN 0.064 nan 8.250 nan 0.000 0.597 153 F N 0.993 120.766 119.950 -0.296 0.000 2.234 153 F HA 0.056 4.582 4.527 -0.001 0.000 0.299 153 F C 1.776 177.513 175.800 -0.106 0.000 1.087 153 F CA 0.289 58.212 58.000 -0.128 0.000 1.340 153 F CB -0.781 38.200 39.000 -0.032 0.000 1.031 153 F HN 0.200 nan 8.300 nan 0.000 0.500 154 W N 0.777 121.641 121.300 -0.726 0.000 2.770 154 W HA 0.285 4.944 4.660 -0.002 0.000 0.256 154 W C 0.933 177.329 176.519 -0.204 0.000 1.291 154 W CA 0.343 57.389 57.345 -0.500 0.000 1.396 154 W CB -0.744 28.214 29.460 -0.836 0.000 1.114 154 W HN 0.053 nan 8.180 nan 0.000 0.637 155 L N 0.214 121.088 121.223 -0.582 0.000 2.362 155 L HA 0.258 4.597 4.340 -0.001 0.000 0.204 155 L C 2.066 178.815 176.870 -0.202 0.000 1.060 155 L CA 0.966 55.569 54.840 -0.395 0.000 0.827 155 L CB -0.209 41.488 42.059 -0.603 0.000 1.027 155 L HN -0.075 nan 8.230 nan 0.000 0.474 156 E N -0.790 119.288 120.200 -0.203 0.000 2.639 156 E HA 0.163 4.512 4.350 -0.001 0.000 0.225 156 E C 0.880 177.451 176.600 -0.048 0.000 0.921 156 E CA 0.056 56.390 56.400 -0.109 0.000 1.184 156 E CB 1.067 30.691 29.700 -0.126 0.000 1.160 156 E HN 0.350 nan 8.360 nan 0.000 0.547 157 G N 0.516 109.299 108.800 -0.028 0.000 2.714 157 G HA2 0.022 3.982 3.960 -0.001 0.000 0.197 157 G HA3 0.022 3.982 3.960 -0.001 0.000 0.197 157 G C 0.608 175.544 174.900 0.060 0.000 1.449 157 G CA -0.078 45.043 45.100 0.035 0.000 1.065 157 G HN -0.078 nan 8.290 nan 0.000 0.575 158 Q N -0.926 118.920 119.800 0.078 0.000 2.282 158 Q HA 0.195 4.535 4.340 -0.001 0.000 0.206 158 Q C 0.350 176.404 176.000 0.091 0.000 0.878 158 Q CA -0.528 55.314 55.803 0.066 0.000 0.944 158 Q CB 0.328 29.089 28.738 0.040 0.000 1.100 158 Q HN 0.259 nan 8.270 nan 0.000 0.509 159 L N 2.548 123.856 121.223 0.142 0.000 2.455 159 L HA 0.132 4.472 4.340 -0.001 0.000 0.272 159 L C -0.502 176.473 176.870 0.176 0.000 1.174 159 L CA 0.665 55.610 54.840 0.175 0.000 0.869 159 L CB 0.292 42.514 42.059 0.272 0.000 1.130 159 L HN -0.107 nan 8.230 nan 0.000 0.474 160 R N 6.324 126.916 120.500 0.154 0.000 2.673 160 R HA 0.626 4.965 4.340 -0.001 0.000 0.281 160 R C -1.370 174.998 176.300 0.115 0.000 0.991 160 R CA -0.685 55.503 56.100 0.147 0.000 0.896 160 R CB 1.946 32.293 30.300 0.078 0.000 1.201 160 R HN 0.803 nan 8.270 nan 0.000 0.457 161 I N 0.521 121.183 120.570 0.153 0.000 2.752 161 I HA 0.297 4.466 4.170 -0.001 0.000 0.295 161 I C -0.283 175.981 176.117 0.245 0.000 1.219 161 I CA -0.372 60.953 61.300 0.043 0.000 1.030 161 I CB 2.396 40.243 38.000 -0.255 0.000 1.259 161 I HN 0.803 nan 8.210 nan 0.000 0.423 162 S N 4.968 120.773 115.700 0.175 0.000 2.672 162 S HA 0.594 5.063 4.470 -0.001 0.000 0.276 162 S C 1.032 175.857 174.600 0.375 0.000 1.207 162 S CA 0.045 58.426 58.200 0.300 0.000 1.002 162 S CB 1.771 65.062 63.200 0.152 0.000 0.998 162 S HN 0.823 nan 8.310 nan 0.000 0.542 163 A N 1.095 124.177 122.820 0.437 0.000 1.933 163 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 163 A C 2.112 179.828 177.584 0.220 0.000 1.175 163 A CA 1.676 53.958 52.037 0.409 0.000 0.628 163 A CB -1.364 17.828 19.000 0.319 0.000 0.814 163 A HN 0.802 nan 8.150 nan 0.000 0.444 164 V N 1.009 121.014 119.914 0.152 0.000 2.343 164 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 164 V C 2.517 178.644 176.094 0.054 0.000 1.051 164 V CA 2.188 64.541 62.300 0.088 0.000 1.036 164 V CB -0.960 30.903 31.823 0.066 0.000 0.654 164 V HN 0.687 nan 8.190 nan 0.000 0.451 165 N N -0.191 118.534 118.700 0.043 0.000 2.166 165 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 165 N C 1.939 177.434 175.510 -0.026 0.000 1.019 165 N CA 1.356 54.398 53.050 -0.013 0.000 0.856 165 N CB -0.157 38.290 38.487 -0.066 0.000 0.993 165 N HN 0.491 nan 8.380 nan 0.000 0.426 166 Q N 0.185 119.974 119.800 -0.019 0.000 2.030 166 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 166 Q C 2.165 178.209 176.000 0.074 0.000 0.986 166 Q CA 1.284 57.088 55.803 0.003 0.000 0.843 166 Q CB -0.542 28.184 28.738 -0.021 0.000 0.904 166 Q HN 0.252 nan 8.270 nan 0.000 0.420 167 V N 1.595 121.542 119.914 0.055 0.000 2.287 167 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 167 V C 2.150 178.171 176.094 -0.122 0.000 1.053 167 V CA 2.043 64.343 62.300 0.000 0.000 1.027 167 V CB -0.597 31.247 31.823 0.034 0.000 0.646 167 V HN 0.393 nan 8.190 nan 0.000 0.447 168 E N -0.604 119.549 120.200 -0.079 0.000 2.058 168 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 168 E C 2.045 178.587 176.600 -0.097 0.000 0.997 168 E CA 1.770 58.100 56.400 -0.115 0.000 0.801 168 E CB -0.301 29.373 29.700 -0.043 0.000 0.746 168 E HN 0.632 nan 8.360 nan 0.000 0.450 169 F N 1.482 121.349 119.950 -0.139 0.000 2.102 169 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 169 F C 1.901 177.605 175.800 -0.159 0.000 1.105 169 F CA 1.337 59.270 58.000 -0.113 0.000 1.239 169 F CB -0.146 38.833 39.000 -0.035 0.000 0.991 169 F HN -0.093 nan 8.300 nan 0.000 0.474 170 L N 0.114 121.213 121.223 -0.208 0.000 2.093 170 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 170 L C 2.530 179.087 176.870 -0.522 0.000 1.085 170 L CA 1.789 56.477 54.840 -0.252 0.000 0.755 170 L CB -0.905 41.222 42.059 0.113 0.000 0.904 170 L HN 0.277 nan 8.230 nan 0.000 0.435 171 E N 0.223 119.992 120.200 -0.718 0.000 2.058 171 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 171 E C 2.215 178.474 176.600 -0.570 0.000 0.997 171 E CA 1.691 57.463 56.400 -1.046 0.000 0.801 171 E CB 0.098 29.094 29.700 -1.172 0.000 0.746 171 E HN 0.372 nan 8.360 nan 0.000 0.450 172 S N 0.849 116.271 115.700 -0.464 0.000 2.370 172 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 172 S C 1.868 176.215 174.600 -0.421 0.000 1.033 172 S CA 1.201 59.180 58.200 -0.368 0.000 1.011 172 S CB -0.411 62.607 63.200 -0.303 0.000 0.852 172 S HN 0.297 nan 8.310 nan 0.000 0.457 173 L N 0.841 121.719 121.223 -0.575 0.000 2.012 173 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 173 L C 2.044 178.657 176.870 -0.428 0.000 1.073 173 L CA 1.816 56.351 54.840 -0.509 0.000 0.748 173 L CB -1.002 40.736 42.059 -0.535 0.000 0.891 173 L HN 0.377 nan 8.230 nan 0.000 0.431 174 Y N -0.070 119.794 120.300 -0.728 0.000 2.128 174 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 174 Y C 2.047 177.698 175.900 -0.414 0.000 1.154 174 Y CA 2.117 59.758 58.100 -0.764 0.000 1.149 174 Y CB -0.278 37.616 38.460 -0.943 0.000 0.976 174 Y HN 0.215 nan 8.280 nan 0.000 0.505 175 L N 0.740 121.795 121.223 -0.280 0.000 2.599 175 L HA -0.061 4.278 4.340 -0.001 0.000 0.230 175 L C 0.272 177.000 176.870 -0.237 0.000 1.141 175 L CA 0.647 55.339 54.840 -0.248 0.000 0.877 175 L CB -0.483 41.499 42.059 -0.129 0.000 1.009 175 L HN 0.349 nan 8.230 nan 0.000 0.447 176 N N 0.093 118.641 118.700 -0.255 0.000 2.776 176 N HA -0.204 4.536 4.740 -0.001 0.000 0.250 176 N C 0.680 176.098 175.510 -0.153 0.000 1.112 176 N CA 0.871 53.802 53.050 -0.198 0.000 0.733 176 N CB -1.076 37.312 38.487 -0.165 0.000 1.097 176 N HN 0.460 nan 8.380 nan 0.000 0.558 177 K N 0.197 120.497 120.400 -0.166 0.000 2.393 177 K HA 0.219 4.538 4.320 -0.001 0.000 0.193 177 K C 0.928 177.474 176.600 -0.091 0.000 1.026 177 K CA 0.022 56.239 56.287 -0.116 0.000 1.064 177 K CB 0.430 32.861 32.500 -0.116 0.000 0.833 177 K HN 0.207 nan 8.250 nan 0.000 0.521 178 L N 2.041 123.175 121.223 -0.149 0.000 2.499 178 L HA -0.040 4.299 4.340 -0.001 0.000 0.281 178 L C 0.716 177.621 176.870 0.059 0.000 1.234 178 L CA -0.057 54.721 54.840 -0.103 0.000 0.839 178 L CB 0.505 42.346 42.059 -0.363 0.000 1.104 178 L HN 0.116 nan 8.230 nan 0.000 0.500 179 S N 1.461 117.312 115.700 0.252 0.000 3.919 179 S HA 0.593 5.062 4.470 -0.001 0.000 0.245 179 S C -0.149 174.659 174.600 0.347 0.000 1.344 179 S CA -0.412 57.941 58.200 0.254 0.000 0.896 179 S CB -0.027 63.308 63.200 0.225 0.000 1.557 179 S HN 0.698 nan 8.310 nan 0.000 0.468 180 A N 1.968 124.913 122.820 0.208 0.000 2.610 180 A HA 0.794 5.113 4.320 -0.001 0.000 0.291 180 A C 0.034 177.658 177.584 0.066 0.000 1.086 180 A CA -0.661 51.477 52.037 0.169 0.000 0.677 180 A CB 0.440 19.534 19.000 0.156 0.000 1.278 180 A HN 1.133 nan 8.150 nan 0.000 0.414 181 S N 0.191 115.917 115.700 0.045 0.000 2.579 181 S HA 0.196 4.666 4.470 -0.001 0.000 0.275 181 S C 0.958 175.549 174.600 -0.015 0.000 1.345 181 S CA 0.610 58.818 58.200 0.013 0.000 1.031 181 S CB 0.917 64.123 63.200 0.009 0.000 0.892 181 S HN 0.975 nan 8.310 nan 0.000 0.529 182 K N 1.529 121.913 120.400 -0.027 0.000 2.057 182 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 182 K C 1.960 178.533 176.600 -0.046 0.000 1.049 182 K CA 1.772 58.030 56.287 -0.048 0.000 0.931 182 K CB -0.309 32.160 32.500 -0.052 0.000 0.714 182 K HN 0.814 nan 8.250 nan 0.000 0.440 183 E N 0.273 120.453 120.200 -0.033 0.000 2.065 183 E HA -0.236 4.114 4.350 -0.001 0.000 0.201 183 E C 1.890 178.470 176.600 -0.033 0.000 1.016 183 E CA 1.600 57.981 56.400 -0.031 0.000 0.818 183 E CB -0.125 29.559 29.700 -0.025 0.000 0.749 183 E HN 0.366 nan 8.360 nan 0.000 0.453 184 N N 0.615 119.297 118.700 -0.030 0.000 2.142 184 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 184 N C 1.793 177.280 175.510 -0.039 0.000 1.023 184 N CA 0.987 54.019 53.050 -0.030 0.000 0.852 184 N CB -0.202 38.272 38.487 -0.022 0.000 0.998 184 N HN 0.266 nan 8.380 nan 0.000 0.424 185 Q N 0.391 120.158 119.800 -0.056 0.000 2.096 185 Q HA -0.047 4.292 4.340 -0.001 0.000 0.204 185 Q C 2.160 178.130 176.000 -0.050 0.000 0.982 185 Q CA 0.926 56.680 55.803 -0.080 0.000 0.850 185 Q CB -0.162 28.504 28.738 -0.121 0.000 0.901 185 Q HN 0.363 nan 8.270 nan 0.000 0.422 186 L N 0.135 121.332 121.223 -0.043 0.000 2.083 186 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 186 L C 2.300 179.175 176.870 0.009 0.000 1.083 186 L CA 0.869 55.698 54.840 -0.018 0.000 0.752 186 L CB -0.352 41.692 42.059 -0.026 0.000 0.899 186 L HN 0.254 nan 8.230 nan 0.000 0.433 187 I N -0.867 119.698 120.570 -0.009 0.000 2.163 187 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 187 I C 2.420 178.549 176.117 0.019 0.000 1.085 187 I CA 1.205 62.500 61.300 -0.007 0.000 1.347 187 I CB -0.253 37.729 38.000 -0.030 0.000 1.044 187 I HN 0.005 nan 8.210 nan 0.000 0.408 188 V N 0.667 120.592 119.914 0.018 0.000 2.407 188 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 188 V C 2.402 178.538 176.094 0.071 0.000 1.055 188 V CA 1.714 64.034 62.300 0.033 0.000 1.049 188 V CB -0.679 31.147 31.823 0.006 0.000 0.662 188 V HN 0.373 nan 8.190 nan 0.000 0.455 189 K N -0.200 120.261 120.400 0.101 0.000 2.057 189 K HA -0.237 4.083 4.320 -0.001 0.000 0.207 189 K C 2.251 179.011 176.600 0.266 0.000 1.049 189 K CA 1.753 58.166 56.287 0.211 0.000 0.931 189 K CB -0.162 32.452 32.500 0.190 0.000 0.714 189 K HN 0.516 nan 8.250 nan 0.000 0.440 190 E N 0.421 120.718 120.200 0.161 0.000 2.110 190 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 190 E C 1.819 178.448 176.600 0.049 0.000 0.988 190 E CA 0.844 57.308 56.400 0.107 0.000 0.804 190 E CB 0.009 29.750 29.700 0.070 0.000 0.745 190 E HN 0.318 nan 8.360 nan 0.000 0.458 191 A N 0.604 123.457 122.820 0.054 0.000 2.019 191 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 191 A C 1.967 179.557 177.584 0.011 0.000 1.164 191 A CA 0.824 52.883 52.037 0.038 0.000 0.644 191 A CB -0.361 18.670 19.000 0.052 0.000 0.805 191 A HN 0.271 nan 8.150 nan 0.000 0.449 192 L N -0.019 121.209 121.223 0.008 0.000 2.599 192 L HA 0.061 4.401 4.340 -0.001 0.000 0.230 192 L C 0.105 176.865 176.870 -0.184 0.000 1.141 192 L CA -0.403 54.404 54.840 -0.055 0.000 0.877 192 L CB -0.076 41.948 42.059 -0.059 0.000 1.009 192 L HN 0.039 nan 8.230 nan 0.000 0.447 193 V N 1.057 120.816 119.914 -0.259 0.000 2.493 193 V HA -0.062 4.057 4.120 -0.001 0.000 0.292 193 V C 1.455 177.437 176.094 -0.187 0.000 1.016 193 V CA 1.180 63.237 62.300 -0.406 0.000 1.097 193 V CB 0.787 32.405 31.823 -0.342 0.000 0.947 193 V HN 0.490 nan 8.190 nan 0.000 0.479 194 T N 0.728 115.189 114.554 -0.156 0.000 2.955 194 T HA 0.264 4.613 4.350 -0.001 0.000 0.251 194 T C 0.314 175.015 174.700 0.001 0.000 1.002 194 T CA -0.061 62.023 62.100 -0.026 0.000 0.970 194 T CB 0.458 69.370 68.868 0.073 0.000 1.091 194 T HN 0.608 nan 8.240 nan 0.000 0.495 195 E N 0.229 120.415 120.200 -0.023 0.000 2.290 195 E HA 0.632 4.982 4.350 -0.001 0.000 0.274 195 E C -1.951 174.660 176.600 0.019 0.000 0.889 195 E CA -0.933 55.490 56.400 0.038 0.000 0.760 195 E CB 2.047 31.822 29.700 0.124 0.000 1.206 195 E HN 0.375 nan 8.360 nan 0.000 0.419 196 A N 2.692 125.542 122.820 0.049 0.000 2.398 196 A HA 0.905 5.225 4.320 -0.001 0.000 0.301 196 A C -1.277 176.360 177.584 0.089 0.000 1.041 196 A CA 0.018 52.084 52.037 0.049 0.000 0.711 196 A CB 1.634 20.641 19.000 0.012 0.000 1.240 196 A HN 0.658 nan 8.150 nan 0.000 0.420 197 A N 2.811 125.704 122.820 0.122 0.000 2.593 197 A HA 0.880 5.199 4.320 -0.001 0.000 0.290 197 A C -2.386 175.262 177.584 0.107 0.000 1.126 197 A CA -1.343 50.763 52.037 0.115 0.000 0.695 197 A CB 0.346 19.434 19.000 0.147 0.000 1.290 197 A HN 0.427 nan 8.150 nan 0.000 0.414 198 P HA -0.109 nan 4.420 nan 0.000 0.216 198 P C 0.344 177.699 177.300 0.092 0.000 1.153 198 P CA 1.593 64.737 63.100 0.073 0.000 0.858 198 P CB 0.296 32.029 31.700 0.055 0.000 0.789 199 E N -3.132 117.141 120.200 0.122 0.000 2.995 199 E HA 0.212 4.561 4.350 -0.001 0.000 0.203 199 E C -0.932 175.811 176.600 0.238 0.000 0.980 199 E CA -0.277 56.209 56.400 0.143 0.000 1.172 199 E CB 0.272 30.041 29.700 0.116 0.000 1.088 199 E HN 0.179 nan 8.360 nan 0.000 0.463 200 Y N 0.679 121.015 120.300 0.061 0.000 2.313 200 Y HA 0.385 4.934 4.550 -0.001 0.000 0.320 200 Y C -2.124 173.815 175.900 0.064 0.000 1.171 200 Y CA -1.111 57.029 58.100 0.067 0.000 1.093 200 Y CB 1.163 39.651 38.460 0.046 0.000 1.224 200 Y HN 0.045 nan 8.280 nan 0.000 0.421 201 L N 6.740 127.807 121.223 -0.259 0.000 2.438 201 L HA 0.816 5.156 4.340 -0.001 0.000 0.270 201 L C -1.816 174.905 176.870 -0.248 0.000 0.972 201 L CA -0.690 54.059 54.840 -0.152 0.000 0.831 201 L CB 2.022 44.088 42.059 0.012 0.000 1.273 201 L HN 0.390 nan 8.230 nan 0.000 0.405 202 V N 4.319 124.092 119.914 -0.235 0.000 2.459 202 V HA 0.506 4.625 4.120 -0.001 0.000 0.295 202 V C -0.477 175.412 176.094 -0.342 0.000 1.029 202 V CA -0.612 61.568 62.300 -0.201 0.000 0.874 202 V CB 1.504 33.297 31.823 -0.049 0.000 0.985 202 V HN 0.649 nan 8.190 nan 0.000 0.438 203 H N 3.213 121.944 119.070 -0.565 0.000 2.481 203 H HA 0.692 5.247 4.556 -0.001 0.000 0.333 203 H C -0.176 174.756 175.328 -0.660 0.000 1.066 203 H CA -0.209 55.380 56.048 -0.765 0.000 1.209 203 H CB 2.118 30.930 29.762 -1.584 0.000 1.445 203 H HN 0.786 nan 8.280 nan 0.000 0.488 204 S N 2.903 118.438 115.700 -0.274 0.000 2.588 204 S HA 0.590 5.059 4.470 -0.001 0.000 0.269 204 S C -1.165 173.424 174.600 -0.019 0.000 1.157 204 S CA -1.094 56.988 58.200 -0.198 0.000 0.824 204 S CB 3.338 66.545 63.200 0.012 0.000 1.126 204 S HN 0.535 nan 8.310 nan 0.000 0.464 205 K N 1.036 121.455 120.400 0.032 0.000 2.550 205 K HA 0.587 4.906 4.320 -0.001 0.000 0.252 205 K C -0.545 176.265 176.600 0.351 0.000 0.943 205 K CA -0.096 56.282 56.287 0.153 0.000 0.806 205 K CB 1.889 34.405 32.500 0.026 0.000 1.289 205 K HN 1.000 nan 8.250 nan 0.000 0.435 206 T N -0.128 114.666 114.554 0.400 0.000 2.874 206 T HA 0.809 5.158 4.350 -0.001 0.000 0.281 206 T C 0.375 175.290 174.700 0.357 0.000 0.994 206 T CA -0.523 61.846 62.100 0.447 0.000 1.015 206 T CB 1.499 70.552 68.868 0.309 0.000 1.028 206 T HN 0.618 nan 8.240 nan 0.000 0.523 207 G N -0.013 109.057 108.800 0.451 0.000 2.706 207 G HA2 0.582 4.541 3.960 -0.001 0.000 0.297 207 G HA3 0.582 4.541 3.960 -0.001 0.000 0.297 207 G C -2.081 173.152 174.900 0.556 0.000 1.403 207 G CA -0.770 44.606 45.100 0.460 0.000 0.954 207 G HN 0.714 nan 8.290 nan 0.000 0.500 208 F N 2.280 122.400 119.950 0.284 0.000 2.915 208 F HA 0.426 4.953 4.527 -0.001 0.000 0.350 208 F C 0.936 176.849 175.800 0.189 0.000 1.248 208 F CA -1.058 57.072 58.000 0.216 0.000 1.084 208 F CB 1.694 40.792 39.000 0.162 0.000 1.391 208 F HN 0.520 nan 8.300 nan 0.000 0.548 209 S N 3.150 118.817 115.700 -0.055 0.000 2.436 209 S HA 0.597 5.067 4.470 -0.001 0.000 0.228 209 S C 0.879 175.227 174.600 -0.421 0.000 1.014 209 S CA 0.592 58.707 58.200 -0.142 0.000 0.950 209 S CB -0.294 62.925 63.200 0.032 0.000 0.784 209 S HN 1.869 nan 8.310 nan 0.000 0.504 210 G N 0.013 108.296 108.800 -0.863 0.000 2.359 210 G HA2 0.117 4.076 3.960 -0.001 0.000 0.303 210 G HA3 0.117 4.076 3.960 -0.001 0.000 0.303 210 G C 0.114 174.841 174.900 -0.288 0.000 1.293 210 G CA -0.232 44.430 45.100 -0.730 0.000 0.964 210 G HN 0.988 nan 8.290 nan 0.000 0.531 211 V N -0.910 118.971 119.914 -0.055 0.000 3.541 211 V HA 0.521 4.640 4.120 -0.001 0.000 0.267 211 V C 2.203 178.327 176.094 0.050 0.000 1.213 211 V CA 1.532 63.890 62.300 0.097 0.000 1.149 211 V CB -0.800 31.099 31.823 0.126 0.000 0.822 211 V HN 2.842 nan 8.190 nan 0.000 0.462 212 G N 1.849 110.654 108.800 0.008 0.000 2.652 212 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.318 212 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.318 212 G C 0.328 175.242 174.900 0.023 0.000 1.295 212 G CA 1.862 46.970 45.100 0.014 0.000 0.999 212 G HN 1.506 nan 8.290 nan 0.000 0.548 213 T N -3.704 110.866 114.554 0.028 0.000 2.883 213 T HA 0.711 5.061 4.350 -0.001 0.000 0.284 213 T C 0.995 175.714 174.700 0.032 0.000 1.041 213 T CA 0.486 62.602 62.100 0.027 0.000 1.007 213 T CB 2.070 70.950 68.868 0.021 0.000 1.220 213 T HN 0.555 nan 8.240 nan 0.000 0.552 214 E N 0.428 120.645 120.200 0.028 0.000 2.051 214 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 214 E C 2.264 178.881 176.600 0.027 0.000 0.991 214 E CA 1.645 58.061 56.400 0.028 0.000 0.799 214 E CB -0.171 29.543 29.700 0.023 0.000 0.748 214 E HN 0.639 nan 8.360 nan 0.000 0.449 215 S N 0.639 116.353 115.700 0.024 0.000 2.387 215 S HA -0.053 4.417 4.470 -0.001 0.000 0.226 215 S C 0.646 175.262 174.600 0.028 0.000 1.026 215 S CA 0.676 58.890 58.200 0.024 0.000 0.972 215 S CB -0.014 63.197 63.200 0.019 0.000 0.814 215 S HN 0.169 nan 8.310 nan 0.000 0.477 216 N N 1.746 120.465 118.700 0.030 0.000 2.841 216 N HA 0.291 5.030 4.740 -0.001 0.000 0.257 216 N C -3.023 172.513 175.510 0.043 0.000 1.396 216 N CA -1.270 51.802 53.050 0.037 0.000 0.823 216 N CB 1.652 40.157 38.487 0.031 0.000 1.162 216 N HN 0.216 nan 8.380 nan 0.000 0.503 217 P HA 0.125 nan 4.420 nan 0.000 0.272 217 P C 0.606 177.942 177.300 0.061 0.000 1.230 217 P CA -0.055 63.077 63.100 0.054 0.000 0.788 217 P CB 0.778 32.508 31.700 0.051 0.000 0.949 218 G N -0.109 108.731 108.800 0.066 0.000 2.611 218 G HA2 0.415 4.374 3.960 -0.001 0.000 0.273 218 G HA3 0.415 4.374 3.960 -0.001 0.000 0.273 218 G C -0.887 174.056 174.900 0.071 0.000 1.305 218 G CA -0.410 44.729 45.100 0.065 0.000 1.010 218 G HN 0.507 nan 8.290 nan 0.000 0.509 219 V N -0.699 119.263 119.914 0.079 0.000 2.656 219 V HA 0.785 4.905 4.120 -0.001 0.000 0.307 219 V C -0.152 176.013 176.094 0.118 0.000 1.051 219 V CA -0.207 62.079 62.300 -0.024 0.000 0.893 219 V CB 1.505 33.255 31.823 -0.123 0.000 0.999 219 V HN 1.288 nan 8.190 nan 0.000 0.426 220 A N 5.368 128.207 122.820 0.033 0.000 2.380 220 A HA 0.947 5.267 4.320 -0.001 0.000 0.315 220 A C -1.710 175.925 177.584 0.085 0.000 1.101 220 A CA -0.614 51.551 52.037 0.214 0.000 0.771 220 A CB 1.272 20.402 19.000 0.218 0.000 1.287 220 A HN 0.907 nan 8.150 nan 0.000 0.436 221 W N -0.476 121.000 121.300 0.293 0.000 2.950 221 W HA 0.634 5.293 4.660 -0.001 0.000 0.340 221 W C -1.249 175.587 176.519 0.529 0.000 1.139 221 W CA 0.070 57.626 57.345 0.351 0.000 1.188 221 W CB 1.904 31.533 29.460 0.281 0.000 1.426 221 W HN 0.729 nan 8.180 nan 0.000 0.531 222 W N 4.354 126.073 121.300 0.698 0.000 2.884 222 W HA 0.593 5.253 4.660 -0.001 0.000 0.336 222 W C -1.606 175.296 176.519 0.639 0.000 1.038 222 W CA -1.436 56.243 57.345 0.557 0.000 1.247 222 W CB 0.831 30.552 29.460 0.434 0.000 1.351 222 W HN 0.322 nan 8.180 nan 0.000 0.446 223 V N 4.350 124.326 119.914 0.102 0.000 3.001 223 V HA 1.095 5.214 4.120 -0.001 0.000 0.314 223 V C -0.019 175.568 176.094 -0.845 0.000 1.099 223 V CA -0.112 62.029 62.300 -0.265 0.000 0.989 223 V CB 1.289 33.082 31.823 -0.049 0.000 1.040 223 V HN 1.332 nan 8.190 nan 0.000 0.434 224 G N 1.254 109.318 108.800 -1.226 0.000 2.398 224 G HA2 0.440 4.399 3.960 -0.001 0.000 0.251 224 G HA3 0.440 4.399 3.960 -0.001 0.000 0.251 224 G C -1.771 172.706 174.900 -0.706 0.000 1.277 224 G CA 0.018 44.539 45.100 -0.964 0.000 0.927 224 G HN 2.322 nan 8.290 nan 0.000 0.477 225 W N -0.938 120.124 121.300 -0.397 0.000 3.213 225 W HA 0.754 5.413 4.660 -0.001 0.000 0.318 225 W C -1.471 175.060 176.519 0.020 0.000 1.248 225 W CA -1.392 55.860 57.345 -0.154 0.000 1.187 225 W CB 1.161 30.466 29.460 -0.258 0.000 1.403 225 W HN 0.614 nan 8.180 nan 0.000 0.556 226 V N 2.273 122.332 119.914 0.242 0.000 2.448 226 V HA 0.382 4.501 4.120 -0.001 0.000 0.295 226 V C -0.535 175.610 176.094 0.086 0.000 1.025 226 V CA -0.966 61.381 62.300 0.078 0.000 0.859 226 V CB 1.471 33.325 31.823 0.052 0.000 0.988 226 V HN 0.617 nan 8.190 nan 0.000 0.431 227 E N 3.654 123.859 120.200 0.007 0.000 2.113 227 E HA 0.414 4.764 4.350 -0.001 0.000 0.273 227 E C -0.635 175.965 176.600 -0.000 0.000 0.924 227 E CA -0.508 55.917 56.400 0.043 0.000 0.764 227 E CB 1.894 31.677 29.700 0.139 0.000 1.104 227 E HN 0.478 nan 8.360 nan 0.000 0.406 228 K N 3.919 124.405 120.400 0.143 0.000 2.358 228 K HA 0.151 4.470 4.320 -0.001 0.000 0.260 228 K C -0.229 176.486 176.600 0.192 0.000 0.956 228 K CA -0.124 56.321 56.287 0.262 0.000 0.834 228 K CB 0.813 33.562 32.500 0.415 0.000 1.102 228 K HN 0.593 nan 8.250 nan 0.000 0.431 229 E N 0.173 120.474 120.200 0.168 0.000 3.287 229 E HA -0.349 4.000 4.350 -0.001 0.000 0.405 229 E C 0.238 176.888 176.600 0.084 0.000 1.541 229 E CA 2.423 58.891 56.400 0.114 0.000 1.405 229 E CB -1.014 28.749 29.700 0.106 0.000 1.576 229 E HN 0.803 nan 8.360 nan 0.000 0.474 230 T N -1.097 113.494 114.554 0.061 0.000 3.134 230 T HA 0.351 4.700 4.350 -0.001 0.000 0.260 230 T C 0.039 174.737 174.700 -0.003 0.000 1.027 230 T CA 0.299 62.420 62.100 0.035 0.000 0.913 230 T CB 0.410 69.295 68.868 0.028 0.000 1.046 230 T HN 0.211 nan 8.240 nan 0.000 0.553 231 E N 0.957 121.146 120.200 -0.020 0.000 2.222 231 E HA 0.606 4.955 4.350 -0.001 0.000 0.272 231 E C -1.285 175.167 176.600 -0.247 0.000 0.982 231 E CA -0.934 55.370 56.400 -0.161 0.000 0.842 231 E CB 1.953 31.535 29.700 -0.197 0.000 1.144 231 E HN 0.107 nan 8.360 nan 0.000 0.397 232 V N 4.741 124.367 119.914 -0.480 0.000 2.604 232 V HA 0.541 4.661 4.120 -0.001 0.000 0.305 232 V C -1.713 173.855 176.094 -0.877 0.000 1.043 232 V CA -0.521 61.412 62.300 -0.611 0.000 0.888 232 V CB 0.975 32.297 31.823 -0.836 0.000 0.995 232 V HN 0.671 nan 8.190 nan 0.000 0.429 233 Y N 5.881 125.905 120.300 -0.460 0.000 2.331 233 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 233 Y C -0.404 175.272 175.900 -0.373 0.000 0.960 233 Y CA -0.697 57.220 58.100 -0.305 0.000 1.130 233 Y CB 1.640 40.081 38.460 -0.030 0.000 1.164 233 Y HN 0.561 nan 8.280 nan 0.000 0.458 234 F N 4.742 124.779 119.950 0.146 0.000 2.394 234 F HA 0.554 5.080 4.527 -0.001 0.000 0.340 234 F C -0.248 175.660 175.800 0.180 0.000 1.105 234 F CA -1.153 56.908 58.000 0.102 0.000 1.124 234 F CB 0.706 39.675 39.000 -0.052 0.000 1.145 234 F HN 0.325 nan 8.300 nan 0.000 0.505 235 F N 0.607 120.684 119.950 0.211 0.000 2.599 235 F HA 0.949 5.475 4.527 -0.001 0.000 0.311 235 F C -1.283 174.597 175.800 0.134 0.000 1.076 235 F CA -1.698 56.344 58.000 0.070 0.000 0.937 235 F CB 1.453 40.536 39.000 0.138 0.000 1.282 235 F HN 0.601 nan 8.300 nan 0.000 0.460 236 A N 2.872 125.900 122.820 0.346 0.000 2.427 236 A HA 0.743 5.063 4.320 -0.001 0.000 0.298 236 A C -2.383 175.624 177.584 0.706 0.000 1.036 236 A CA -0.503 51.821 52.037 0.478 0.000 0.701 236 A CB 1.087 20.311 19.000 0.372 0.000 1.250 236 A HN 0.978 nan 8.150 nan 0.000 0.412 237 F N 3.213 123.581 119.950 0.697 0.000 2.540 237 F HA 0.696 5.222 4.527 -0.001 0.000 0.317 237 F C -0.434 175.549 175.800 0.305 0.000 1.104 237 F CA -0.550 57.806 58.000 0.593 0.000 0.913 237 F CB 1.921 41.296 39.000 0.626 0.000 1.170 237 F HN 0.780 nan 8.300 nan 0.000 0.450 238 N N 5.186 123.389 118.700 -0.828 0.000 2.455 238 N HA 0.740 5.480 4.740 -0.001 0.000 0.278 238 N C -1.598 173.239 175.510 -1.121 0.000 1.291 238 N CA -0.923 51.482 53.050 -1.075 0.000 0.780 238 N CB 2.013 39.483 38.487 -1.697 0.000 1.520 238 N HN 0.713 nan 8.380 nan 0.000 0.486 239 M N -1.639 117.521 119.600 -0.732 0.000 2.465 239 M HA 0.566 5.046 4.480 -0.001 0.000 0.284 239 M C -1.967 174.162 176.300 -0.285 0.000 1.212 239 M CA -0.881 54.180 55.300 -0.398 0.000 0.910 239 M CB 2.110 34.667 32.600 -0.072 0.000 1.725 239 M HN 0.190 nan 8.290 nan 0.000 0.477 240 D N 2.647 122.941 120.400 -0.177 0.000 2.382 240 D HA 0.568 5.208 4.640 -0.001 0.000 0.245 240 D C -0.921 175.380 176.300 0.001 0.000 1.120 240 D CA 0.313 54.265 54.000 -0.080 0.000 0.890 240 D CB 1.860 42.642 40.800 -0.029 0.000 1.201 240 D HN 0.722 nan 8.370 nan 0.000 0.433 241 I N 0.796 121.396 120.570 0.050 0.000 2.644 241 I HA 0.150 4.319 4.170 -0.001 0.000 0.291 241 I C -1.061 175.129 176.117 0.122 0.000 1.180 241 I CA -0.511 60.847 61.300 0.098 0.000 1.040 241 I CB 1.904 39.996 38.000 0.153 0.000 1.255 241 I HN 0.212 nan 8.210 nan 0.000 0.422 242 D N 3.895 124.354 120.400 0.097 0.000 2.525 242 D HA 0.187 4.827 4.640 -0.001 0.000 0.231 242 D C -0.534 175.819 176.300 0.088 0.000 1.216 242 D CA -0.004 54.049 54.000 0.089 0.000 0.813 242 D CB 0.180 41.016 40.800 0.059 0.000 1.108 242 D HN 0.355 nan 8.370 nan 0.000 0.524 243 N N 0.359 119.111 118.700 0.086 0.000 2.287 243 N HA 0.155 4.894 4.740 -0.001 0.000 0.289 243 N C -0.047 175.490 175.510 0.045 0.000 1.066 243 N CA -0.388 52.700 53.050 0.063 0.000 0.841 243 N CB 2.373 40.878 38.487 0.030 0.000 1.599 243 N HN -0.076 nan 8.380 nan 0.000 0.476 244 E N 0.820 121.050 120.200 0.050 0.000 2.274 244 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 244 E C 0.993 177.531 176.600 -0.102 0.000 0.996 244 E CA 1.127 57.514 56.400 -0.023 0.000 0.840 244 E CB 0.245 29.980 29.700 0.057 0.000 0.772 244 E HN 0.704 nan 8.360 nan 0.000 0.491 245 S N 0.229 115.894 115.700 -0.059 0.000 2.447 245 S HA -0.052 4.417 4.470 -0.001 0.000 0.233 245 S C 1.591 176.138 174.600 -0.087 0.000 1.006 245 S CA 0.448 58.606 58.200 -0.070 0.000 0.957 245 S CB 0.013 63.186 63.200 -0.045 0.000 0.773 245 S HN 0.071 nan 8.310 nan 0.000 0.507 246 K N 0.737 121.088 120.400 -0.082 0.000 2.525 246 K HA 0.224 4.543 4.320 -0.001 0.000 0.192 246 K C 1.622 178.145 176.600 -0.127 0.000 1.029 246 K CA 0.067 56.304 56.287 -0.082 0.000 1.029 246 K CB -0.533 31.944 32.500 -0.039 0.000 0.814 246 K HN 0.352 nan 8.250 nan 0.000 0.503 247 L N 2.399 123.500 121.223 -0.203 0.000 2.043 247 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 247 L C -1.035 175.705 176.870 -0.216 0.000 1.075 247 L CA 2.012 56.680 54.840 -0.287 0.000 0.752 247 L CB -0.993 40.810 42.059 -0.427 0.000 0.891 247 L HN 0.078 nan 8.230 nan 0.000 0.432 248 P HA -0.101 nan 4.420 nan 0.000 0.233 248 P C 1.970 179.121 177.300 -0.247 0.000 1.167 248 P CA 0.978 63.945 63.100 -0.221 0.000 0.770 248 P CB -0.018 31.563 31.700 -0.199 0.000 0.837 249 L N 0.602 121.705 121.223 -0.201 0.000 2.187 249 L HA -0.149 4.190 4.340 -0.001 0.000 0.213 249 L C 2.964 179.669 176.870 -0.274 0.000 1.100 249 L CA 1.381 56.088 54.840 -0.222 0.000 0.765 249 L CB -0.926 41.059 42.059 -0.124 0.000 0.904 249 L HN 0.035 nan 8.230 nan 0.000 0.437 250 R N 0.690 121.110 120.500 -0.133 0.000 2.127 250 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 250 R C 1.794 177.904 176.300 -0.316 0.000 1.134 250 R CA 1.516 57.612 56.100 -0.006 0.000 0.975 250 R CB -0.311 30.094 30.300 0.176 0.000 0.865 250 R HN 0.357 nan 8.270 nan 0.000 0.447 251 K N 0.542 120.624 120.400 -0.529 0.000 2.287 251 K HA 0.062 4.381 4.320 -0.001 0.000 0.199 251 K C 2.285 178.455 176.600 -0.717 0.000 1.061 251 K CA 0.883 56.636 56.287 -0.889 0.000 0.976 251 K CB 0.406 32.218 32.500 -1.146 0.000 0.898 251 K HN 0.282 nan 8.250 nan 0.000 0.492 252 S N 1.290 116.655 115.700 -0.558 0.000 2.387 252 S HA -0.051 4.418 4.470 -0.001 0.000 0.226 252 S C 2.058 176.339 174.600 -0.532 0.000 1.026 252 S CA 0.615 58.534 58.200 -0.467 0.000 0.972 252 S CB -0.451 62.538 63.200 -0.351 0.000 0.814 252 S HN 0.129 nan 8.310 nan 0.000 0.477 253 I N 2.850 123.017 120.570 -0.671 0.000 2.142 253 I HA -0.072 4.098 4.170 -0.001 0.000 0.240 253 I C -0.493 175.068 176.117 -0.926 0.000 1.078 253 I CA 1.134 61.950 61.300 -0.807 0.000 1.343 253 I CB -1.357 36.052 38.000 -0.984 0.000 1.046 253 I HN 0.282 nan 8.210 nan 0.000 0.405 254 P HA -0.108 nan 4.420 nan 0.000 0.217 254 P C 1.627 178.424 177.300 -0.838 0.000 1.150 254 P CA 1.607 63.956 63.100 -1.252 0.000 0.832 254 P CB -0.243 30.899 31.700 -0.930 0.000 0.787 255 T N 0.664 114.904 114.554 -0.523 0.000 2.708 255 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 255 T C 1.847 176.324 174.700 -0.371 0.000 1.037 255 T CA 1.473 63.361 62.100 -0.354 0.000 1.146 255 T CB -0.478 68.207 68.868 -0.304 0.000 0.865 255 T HN 0.243 nan 8.240 nan 0.000 0.435 256 K N 0.467 120.625 120.400 -0.403 0.000 2.063 256 K HA -0.035 4.284 4.320 -0.001 0.000 0.208 256 K C 2.260 178.643 176.600 -0.362 0.000 1.048 256 K CA 1.236 57.323 56.287 -0.334 0.000 0.928 256 K CB -0.397 31.917 32.500 -0.311 0.000 0.713 256 K HN 0.352 nan 8.250 nan 0.000 0.442 257 I N 0.906 121.158 120.570 -0.530 0.000 2.142 257 I HA -0.321 3.849 4.170 -0.001 0.000 0.240 257 I C 2.531 178.361 176.117 -0.478 0.000 1.078 257 I CA 1.393 62.319 61.300 -0.623 0.000 1.343 257 I CB -0.231 37.176 38.000 -0.989 0.000 1.046 257 I HN 0.197 nan 8.210 nan 0.000 0.405 258 M N -0.067 119.263 119.600 -0.450 0.000 2.117 258 M HA -0.225 4.254 4.480 -0.001 0.000 0.262 258 M C 2.178 178.354 176.300 -0.207 0.000 1.065 258 M CA 1.819 56.950 55.300 -0.282 0.000 1.114 258 M CB -0.505 31.934 32.600 -0.267 0.000 1.361 258 M HN 0.209 nan 8.290 nan 0.000 0.408 259 E N 0.084 120.164 120.200 -0.199 0.000 2.153 259 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 259 E C 2.035 178.570 176.600 -0.107 0.000 0.988 259 E CA 1.650 57.963 56.400 -0.144 0.000 0.811 259 E CB -0.146 29.466 29.700 -0.147 0.000 0.746 259 E HN 0.537 nan 8.360 nan 0.000 0.466 260 S N 0.773 116.408 115.700 -0.108 0.000 2.481 260 S HA -0.078 4.392 4.470 -0.001 0.000 0.231 260 S C 1.499 176.112 174.600 0.021 0.000 0.996 260 S CA 0.636 58.814 58.200 -0.037 0.000 0.942 260 S CB 0.079 63.268 63.200 -0.018 0.000 0.768 260 S HN 0.122 nan 8.310 nan 0.000 0.520 261 E N 0.654 120.856 120.200 0.004 0.000 2.474 261 E HA 0.242 4.591 4.350 -0.001 0.000 0.195 261 E C 1.308 177.907 176.600 -0.002 0.000 1.039 261 E CA 0.514 56.946 56.400 0.053 0.000 0.881 261 E CB 0.198 29.952 29.700 0.090 0.000 0.970 261 E HN 0.709 nan 8.360 nan 0.000 0.486 262 G N 1.830 110.607 108.800 -0.037 0.000 2.175 262 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 262 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 262 G C 0.340 175.202 174.900 -0.063 0.000 0.982 262 G CA -0.074 45.006 45.100 -0.034 0.000 0.641 262 G HN 0.268 nan 8.290 nan 0.000 0.527 263 I N 1.375 121.865 120.570 -0.133 0.000 2.294 263 I HA 0.673 4.842 4.170 -0.001 0.000 0.295 263 I C 0.583 176.680 176.117 -0.034 0.000 1.098 263 I CA -0.074 61.147 61.300 -0.131 0.000 1.277 263 I CB 0.305 38.086 38.000 -0.364 0.000 1.434 263 I HN 0.316 nan 8.210 nan 0.000 0.498 264 I N 0.000 120.542 120.570 -0.047 0.000 2.984 264 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.133 61.300 -0.279 0.000 1.566 264 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494