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 1ewz_1_C DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI 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 0.000 176.118 176.117 0.002 0.000 1.063 22 I CA 0.000 61.310 61.300 0.017 0.000 1.566 22 I CB 0.000 38.014 38.000 0.024 0.000 1.214 23 T N 1.956 116.505 114.554 -0.007 0.000 2.940 23 T HA 0.560 4.912 4.350 0.003 0.000 0.288 23 T C -0.551 174.105 174.700 -0.073 0.000 1.033 23 T CA -0.694 61.384 62.100 -0.037 0.000 1.033 23 T CB 2.148 70.990 68.868 -0.043 0.000 1.079 23 T HN 0.648 nan 8.240 nan 0.000 0.496 24 E N 0.926 121.072 120.200 -0.090 0.000 2.197 24 E HA 0.325 4.677 4.350 0.003 0.000 0.281 24 E C -0.867 175.604 176.600 -0.215 0.000 0.995 24 E CA -0.706 55.620 56.400 -0.122 0.000 0.808 24 E CB 0.618 30.272 29.700 -0.077 0.000 1.093 24 E HN 0.598 nan 8.360 nan 0.000 0.394 25 N N 3.013 121.498 118.700 -0.359 0.000 2.664 25 N HA 0.059 4.801 4.740 0.003 0.000 0.257 25 N C -0.011 175.268 175.510 -0.384 0.000 1.108 25 N CA -0.198 52.545 53.050 -0.511 0.000 0.822 25 N CB 1.094 38.979 38.487 -1.005 0.000 1.199 25 N HN 0.540 nan 8.380 nan 0.000 0.529 26 T N -1.436 113.018 114.554 -0.167 0.000 3.035 26 T HA -0.119 4.233 4.350 0.003 0.000 0.268 26 T C 1.647 176.367 174.700 0.034 0.000 1.109 26 T CA 1.220 63.296 62.100 -0.040 0.000 1.119 26 T CB -0.202 68.652 68.868 -0.024 0.000 0.900 26 T HN 0.358 nan 8.240 nan 0.000 0.503 27 S N -0.278 115.425 115.700 0.005 0.000 2.515 27 S HA -0.037 4.434 4.470 0.003 0.000 0.231 27 S C 1.439 176.216 174.600 0.295 0.000 0.987 27 S CA -0.201 58.065 58.200 0.108 0.000 0.936 27 S CB -0.826 62.420 63.200 0.077 0.000 0.766 27 S HN 0.625 nan 8.310 nan 0.000 0.528 28 W N 2.756 124.145 121.300 0.149 0.000 2.525 28 W HA 0.155 4.817 4.660 0.002 0.000 0.259 28 W C 1.614 178.320 176.519 0.313 0.000 1.253 28 W CA -0.292 57.184 57.345 0.218 0.000 1.262 28 W CB -1.617 28.027 29.460 0.307 0.000 1.122 28 W HN 0.504 nan 8.180 nan 0.000 0.607 29 N N 0.758 119.726 118.700 0.447 0.000 2.381 29 N HA -0.167 4.574 4.740 0.003 0.000 0.182 29 N C 1.830 177.546 175.510 0.342 0.000 1.025 29 N CA 1.443 54.739 53.050 0.409 0.000 0.888 29 N CB -0.206 38.398 38.487 0.195 0.000 0.965 29 N HN 0.259 nan 8.380 nan 0.000 0.438 30 K N 1.129 121.670 120.400 0.236 0.000 2.147 30 K HA -0.085 4.236 4.320 0.003 0.000 0.205 30 K C 1.063 177.728 176.600 0.109 0.000 1.049 30 K CA 1.034 57.410 56.287 0.148 0.000 0.936 30 K CB 0.027 32.591 32.500 0.106 0.000 0.722 30 K HN 0.136 nan 8.250 nan 0.000 0.446 31 E N 0.507 120.761 120.200 0.090 0.000 2.265 31 E HA -0.129 4.223 4.350 0.003 0.000 0.196 31 E C 1.678 178.189 176.600 -0.149 0.000 0.996 31 E CA 1.022 57.370 56.400 -0.086 0.000 0.832 31 E CB -0.206 29.352 29.700 -0.238 0.000 0.756 31 E HN 0.438 nan 8.360 nan 0.000 0.491 32 F N 0.651 120.645 119.950 0.072 0.000 2.262 32 F HA 0.043 4.572 4.527 0.003 0.000 0.292 32 F C 2.676 178.504 175.800 0.046 0.000 1.081 32 F CA 0.527 58.573 58.000 0.076 0.000 1.355 32 F CB -0.321 38.735 39.000 0.094 0.000 1.069 32 F HN -0.146 nan 8.300 nan 0.000 0.506 33 S N 0.070 115.900 115.700 0.217 0.000 2.368 33 S HA -0.145 4.327 4.470 0.003 0.000 0.224 33 S C 2.361 177.005 174.600 0.073 0.000 1.029 33 S CA 1.000 59.277 58.200 0.128 0.000 0.988 33 S CB -0.613 62.649 63.200 0.104 0.000 0.838 33 S HN 0.327 nan 8.310 nan 0.000 0.462 34 A N 1.663 124.514 122.820 0.051 0.000 1.917 34 A HA -0.162 4.159 4.320 0.003 0.000 0.219 34 A C 1.782 179.368 177.584 0.003 0.000 1.182 34 A CA 1.524 53.569 52.037 0.014 0.000 0.633 34 A CB -0.344 18.649 19.000 -0.010 0.000 0.819 34 A HN 0.451 nan 8.150 nan 0.000 0.448 35 E N -1.322 118.881 120.200 0.005 0.000 2.474 35 E HA 0.364 4.715 4.350 0.003 0.000 0.195 35 E C 0.720 177.337 176.600 0.029 0.000 1.039 35 E CA 0.576 56.977 56.400 0.001 0.000 0.881 35 E CB -0.239 29.448 29.700 -0.021 0.000 0.970 35 E HN 0.914 nan 8.360 nan 0.000 0.486 36 A N 1.000 123.850 122.820 0.050 0.000 2.791 36 A HA -0.178 4.144 4.320 0.003 0.000 0.292 36 A C 0.616 178.244 177.584 0.073 0.000 1.487 36 A CA 0.808 52.880 52.037 0.058 0.000 0.760 36 A CB -2.519 16.503 19.000 0.036 0.000 1.031 36 A HN 0.297 nan 8.150 nan 0.000 0.503 37 V N -2.202 117.783 119.914 0.118 0.000 2.630 37 V HA 0.800 4.922 4.120 0.003 0.000 0.305 37 V C -0.045 176.138 176.094 0.149 0.000 1.046 37 V CA -1.346 61.034 62.300 0.134 0.000 0.934 37 V CB 1.890 33.812 31.823 0.166 0.000 1.003 37 V HN 0.419 nan 8.190 nan 0.000 0.451 38 N N 2.756 121.495 118.700 0.065 0.000 2.434 38 N HA 0.745 5.487 4.740 0.003 0.000 0.272 38 N C 0.036 175.494 175.510 -0.086 0.000 1.040 38 N CA 0.377 53.417 53.050 -0.017 0.000 0.956 38 N CB 1.726 40.194 38.487 -0.032 0.000 1.108 38 N HN 1.268 nan 8.380 nan 0.000 0.481 39 G N -0.546 108.108 108.800 -0.243 0.000 2.623 39 G HA2 0.501 4.463 3.960 0.003 0.000 0.290 39 G HA3 0.501 4.463 3.960 0.003 0.000 0.290 39 G C -1.736 172.762 174.900 -0.671 0.000 1.437 39 G CA -0.388 44.489 45.100 -0.373 0.000 0.798 39 G HN 0.383 nan 8.290 nan 0.000 0.488 40 V N 0.073 119.687 119.914 -0.500 0.000 2.962 40 V HA 0.889 5.011 4.120 0.003 0.000 0.313 40 V C -1.757 174.452 176.094 0.192 0.000 1.099 40 V CA -1.093 61.063 62.300 -0.240 0.000 0.971 40 V CB 1.980 33.724 31.823 -0.132 0.000 1.028 40 V HN 0.861 nan 8.190 nan 0.000 0.430 41 F N 5.027 125.183 119.950 0.343 0.000 2.539 41 F HA 0.771 5.300 4.527 0.003 0.000 0.318 41 F C -0.992 175.089 175.800 0.469 0.000 1.135 41 F CA -0.564 57.748 58.000 0.521 0.000 0.915 41 F CB 2.013 41.383 39.000 0.616 0.000 1.176 41 F HN 0.366 nan 8.300 nan 0.000 0.440 42 V N 6.897 126.754 119.914 -0.095 0.000 2.448 42 V HA 0.537 4.659 4.120 0.003 0.000 0.295 42 V C -1.171 174.706 176.094 -0.360 0.000 1.025 42 V CA -0.730 61.527 62.300 -0.071 0.000 0.859 42 V CB 1.614 33.478 31.823 0.068 0.000 0.988 42 V HN 0.604 nan 8.190 nan 0.000 0.431 43 L N 6.170 127.321 121.223 -0.120 0.000 2.439 43 L HA 0.811 5.153 4.340 0.003 0.000 0.270 43 L C -0.876 176.115 176.870 0.202 0.000 0.972 43 L CA 0.145 54.977 54.840 -0.013 0.000 0.836 43 L CB 1.517 43.599 42.059 0.040 0.000 1.255 43 L HN 0.794 nan 8.230 nan 0.000 0.404 44 c N 3.723 122.471 118.600 0.247 0.000 2.482 44 c HA 0.560 5.132 4.570 0.003 0.000 0.317 44 c C -0.316 173.934 174.090 0.268 0.000 1.197 44 c CA -1.151 55.324 56.329 0.243 0.000 1.432 44 c CB 1.413 44.047 42.510 0.207 0.000 2.062 44 c HN 0.839 nan 8.230 nan 0.000 0.471 45 K N 2.115 122.631 120.400 0.193 0.000 2.263 45 K HA 0.487 4.809 4.320 0.003 0.000 0.272 45 K C 0.614 177.179 176.600 -0.058 0.000 1.033 45 K CA 0.132 56.431 56.287 0.019 0.000 0.884 45 K CB 0.522 33.100 32.500 0.130 0.000 1.107 45 K HN 0.916 nan 8.250 nan 0.000 0.460 46 S N 0.936 116.530 115.700 -0.178 0.000 1.539 46 S HA -0.250 4.222 4.470 0.003 0.000 0.239 46 S C -0.034 174.591 174.600 0.042 0.000 0.755 46 S CA 1.668 59.809 58.200 -0.098 0.000 1.322 46 S CB -1.466 61.694 63.200 -0.066 0.000 1.628 46 S HN 0.936 nan 8.310 nan 0.000 0.515 47 S N -0.016 115.715 115.700 0.052 0.000 2.656 47 S HA 0.697 5.168 4.470 0.003 0.000 0.273 47 S C 0.581 175.166 174.600 -0.026 0.000 1.168 47 S CA 0.359 58.549 58.200 -0.016 0.000 0.817 47 S CB 1.504 64.674 63.200 -0.051 0.000 1.146 47 S HN 0.993 nan 8.310 nan 0.000 0.475 48 S N -0.793 114.828 115.700 -0.131 0.000 2.607 48 S HA 0.122 4.594 4.470 0.003 0.000 0.224 48 S C 1.575 176.155 174.600 -0.033 0.000 0.969 48 S CA 0.630 58.779 58.200 -0.085 0.000 0.927 48 S CB -0.907 62.206 63.200 -0.144 0.000 0.772 48 S HN 1.186 nan 8.310 nan 0.000 0.533 49 K N 0.869 121.253 120.400 -0.027 0.000 2.525 49 K HA 0.312 4.634 4.320 0.003 0.000 0.192 49 K C 1.126 177.734 176.600 0.013 0.000 1.029 49 K CA 0.827 57.109 56.287 -0.008 0.000 1.029 49 K CB -0.482 32.010 32.500 -0.013 0.000 0.814 49 K HN 0.440 nan 8.250 nan 0.000 0.503 50 S N 0.401 116.120 115.700 0.031 0.000 2.422 50 S HA 0.309 4.781 4.470 0.003 0.000 0.226 50 S C -0.775 173.875 174.600 0.084 0.000 1.242 50 S CA -0.772 57.459 58.200 0.053 0.000 1.231 50 S CB -0.291 62.942 63.200 0.054 0.000 1.067 50 S HN 0.530 nan 8.310 nan 0.000 0.462 51 c N 2.320 120.965 118.600 0.075 0.000 2.376 51 c HA 0.940 5.511 4.570 0.003 0.000 0.335 51 c C 0.761 174.909 174.090 0.095 0.000 1.229 51 c CA -0.616 55.774 56.329 0.101 0.000 1.867 51 c CB 0.497 43.056 42.510 0.082 0.000 2.319 51 c HN 0.705 nan 8.230 nan 0.000 0.515 52 A N 1.842 124.751 122.820 0.149 0.000 2.413 52 A HA 0.919 5.241 4.320 0.003 0.000 0.307 52 A C -0.489 177.204 177.584 0.182 0.000 1.087 52 A CA -0.317 51.772 52.037 0.087 0.000 0.750 52 A CB 1.746 20.780 19.000 0.056 0.000 1.296 52 A HN 0.830 nan 8.150 nan 0.000 0.423 53 T N -0.351 114.235 114.554 0.053 0.000 2.894 53 T HA 0.333 4.685 4.350 0.003 0.000 0.309 53 T C 0.691 175.431 174.700 0.068 0.000 1.208 53 T CA -0.083 62.155 62.100 0.229 0.000 1.016 53 T CB 1.040 70.004 68.868 0.160 0.000 1.192 53 T HN 0.809 nan 8.240 nan 0.000 0.491 54 N N 1.945 120.836 118.700 0.317 0.000 2.396 54 N HA -0.016 4.726 4.740 0.003 0.000 0.180 54 N C -0.155 175.376 175.510 0.034 0.000 1.028 54 N CA 0.696 53.861 53.050 0.192 0.000 0.893 54 N CB 0.168 38.906 38.487 0.418 0.000 0.967 54 N HN 0.624 nan 8.380 nan 0.000 0.440 55 D N -0.211 120.201 120.400 0.020 0.000 2.365 55 D HA 0.215 4.857 4.640 0.003 0.000 0.235 55 D C 0.830 177.128 176.300 -0.003 0.000 1.368 55 D CA -0.475 53.509 54.000 -0.026 0.000 1.001 55 D CB 0.962 41.711 40.800 -0.084 0.000 1.364 55 D HN -0.098 nan 8.370 nan 0.000 0.577 56 L N 2.339 123.560 121.223 -0.004 0.000 2.042 56 L HA -0.146 4.196 4.340 0.003 0.000 0.210 56 L C 2.442 179.318 176.870 0.010 0.000 1.076 56 L CA 1.771 56.615 54.840 0.006 0.000 0.749 56 L CB -0.277 41.780 42.059 -0.003 0.000 0.893 56 L HN 0.496 nan 8.230 nan 0.000 0.432 57 A N -0.394 122.428 122.820 0.002 0.000 1.873 57 A HA -0.213 4.109 4.320 0.003 0.000 0.215 57 A C 2.425 180.020 177.584 0.019 0.000 1.186 57 A CA 1.459 53.499 52.037 0.005 0.000 0.616 57 A CB -0.502 18.496 19.000 -0.003 0.000 0.823 57 A HN 0.285 nan 8.150 nan 0.000 0.442 58 R N -0.669 119.839 120.500 0.015 0.000 2.148 58 R HA -0.026 4.316 4.340 0.003 0.000 0.227 58 R C 2.252 178.600 176.300 0.080 0.000 1.103 58 R CA 0.990 57.117 56.100 0.045 0.000 0.983 58 R CB -0.273 30.013 30.300 -0.023 0.000 0.874 58 R HN 0.496 nan 8.270 nan 0.000 0.451 59 A N -0.439 122.416 122.820 0.058 0.000 1.969 59 A HA -0.078 4.244 4.320 0.003 0.000 0.218 59 A C 1.984 179.629 177.584 0.101 0.000 1.169 59 A CA 1.560 53.648 52.037 0.086 0.000 0.635 59 A CB -0.074 18.973 19.000 0.078 0.000 0.810 59 A HN 0.261 nan 8.150 nan 0.000 0.445 60 S N -0.787 114.956 115.700 0.072 0.000 2.503 60 S HA 0.116 4.588 4.470 0.003 0.000 0.217 60 S C 0.854 175.481 174.600 0.044 0.000 0.999 60 S CA -0.116 58.119 58.200 0.057 0.000 0.914 60 S CB 0.022 63.240 63.200 0.030 0.000 0.782 60 S HN 0.536 nan 8.310 nan 0.000 0.520 61 K N 1.846 122.273 120.400 0.044 0.000 2.397 61 K HA 0.083 4.405 4.320 0.003 0.000 0.265 61 K C -0.116 176.432 176.600 -0.085 0.000 0.982 61 K CA 0.711 56.971 56.287 -0.045 0.000 0.931 61 K CB 0.291 32.770 32.500 -0.035 0.000 0.943 61 K HN 0.245 nan 8.250 nan 0.000 0.501 62 E N 1.478 121.475 120.200 -0.338 0.000 2.224 62 E HA 0.259 4.610 4.350 0.003 0.000 0.265 62 E C -1.464 174.895 176.600 -0.400 0.000 0.878 62 E CA -0.581 55.706 56.400 -0.189 0.000 0.759 62 E CB 1.291 30.944 29.700 -0.078 0.000 1.164 62 E HN 0.334 nan 8.360 nan 0.000 0.414 63 Y N 0.903 121.344 120.300 0.235 0.000 2.499 63 Y HA 0.317 4.868 4.550 0.003 0.000 0.347 63 Y C 0.116 176.244 175.900 0.380 0.000 0.987 63 Y CA -1.080 57.184 58.100 0.273 0.000 1.044 63 Y CB 1.309 39.895 38.460 0.212 0.000 1.245 63 Y HN 0.359 nan 8.280 nan 0.000 0.461 64 L N 5.283 126.774 121.223 0.446 0.000 2.640 64 L HA -0.058 4.283 4.340 0.003 0.000 0.280 64 L C -1.345 175.848 176.870 0.539 0.000 1.229 64 L CA -0.658 54.409 54.840 0.379 0.000 0.919 64 L CB 0.503 42.730 42.059 0.280 0.000 1.168 64 L HN 0.527 nan 8.230 nan 0.000 0.496 65 P HA -0.122 nan 4.420 nan 0.000 0.225 65 P C 0.935 178.321 177.300 0.142 0.000 1.156 65 P CA 1.156 64.309 63.100 0.088 0.000 0.787 65 P CB 0.214 32.023 31.700 0.183 0.000 0.802 66 A N 1.000 124.004 122.820 0.307 0.000 5.395 66 A HA -0.307 4.015 4.320 0.003 0.000 0.332 66 A C 1.796 179.543 177.584 0.271 0.000 1.754 66 A CA 2.921 55.153 52.037 0.326 0.000 0.716 66 A CB -2.404 16.799 19.000 0.338 0.000 1.411 66 A HN 0.350 nan 8.150 nan 0.000 0.398 67 S N 0.121 115.939 115.700 0.196 0.000 2.603 67 S HA 0.131 4.602 4.470 0.003 0.000 0.220 67 S C 1.508 176.092 174.600 -0.028 0.000 0.967 67 S CA 1.557 59.787 58.200 0.050 0.000 0.920 67 S CB -0.772 62.481 63.200 0.087 0.000 0.773 67 S HN 1.794 nan 8.310 nan 0.000 0.529 68 T N -0.728 113.816 114.554 -0.017 0.000 2.915 68 T HA -0.047 4.305 4.350 0.003 0.000 0.269 68 T C 1.301 175.953 174.700 -0.080 0.000 1.071 68 T CA 0.467 62.516 62.100 -0.086 0.000 1.132 68 T CB -0.814 67.896 68.868 -0.263 0.000 0.878 68 T HN 0.295 nan 8.240 nan 0.000 0.479 69 F N 2.646 122.462 119.950 -0.224 0.000 2.373 69 F HA 0.060 4.589 4.527 0.003 0.000 0.300 69 F C 2.068 177.575 175.800 -0.489 0.000 1.080 69 F CA 0.656 58.437 58.000 -0.365 0.000 1.417 69 F CB -0.351 38.371 39.000 -0.463 0.000 1.070 69 F HN 0.136 nan 8.300 nan 0.000 0.546 70 K N -0.035 120.029 120.400 -0.560 0.000 2.281 70 K HA -0.165 4.156 4.320 0.003 0.000 0.203 70 K C 1.935 178.303 176.600 -0.387 0.000 1.046 70 K CA 1.430 57.310 56.287 -0.680 0.000 0.938 70 K CB -0.218 31.730 32.500 -0.919 0.000 0.737 70 K HN 0.380 nan 8.250 nan 0.000 0.458 71 I N 1.509 121.907 120.570 -0.287 0.000 2.130 71 I HA -0.176 3.995 4.170 0.003 0.000 0.234 71 I C -0.853 175.171 176.117 -0.155 0.000 1.067 71 I CA 0.803 62.035 61.300 -0.112 0.000 1.339 71 I CB -1.437 36.607 38.000 0.073 0.000 1.073 71 I HN 0.018 nan 8.210 nan 0.000 0.405 72 P HA -0.228 nan 4.420 nan 0.000 0.216 72 P C 1.086 178.151 177.300 -0.391 0.000 1.154 72 P CA 1.979 64.884 63.100 -0.325 0.000 0.865 72 P CB -0.372 30.801 31.700 -0.878 0.000 0.789 73 N N -0.706 117.576 118.700 -0.697 0.000 2.188 73 N HA -0.096 4.646 4.740 0.003 0.000 0.184 73 N C 1.826 177.247 175.510 -0.148 0.000 1.018 73 N CA 0.877 53.656 53.050 -0.451 0.000 0.858 73 N CB -0.206 37.954 38.487 -0.545 0.000 0.989 73 N HN -0.013 nan 8.380 nan 0.000 0.426 74 A N 1.129 123.918 122.820 -0.052 0.000 1.902 74 A HA -0.094 4.227 4.320 0.003 0.000 0.217 74 A C 2.051 179.621 177.584 -0.024 0.000 1.181 74 A CA 0.903 52.957 52.037 0.028 0.000 0.623 74 A CB -0.536 18.520 19.000 0.094 0.000 0.818 74 A HN 0.293 nan 8.150 nan 0.000 0.443 75 I N -0.345 120.199 120.570 -0.044 0.000 2.142 75 I HA -0.254 3.918 4.170 0.003 0.000 0.240 75 I C 2.298 178.362 176.117 -0.088 0.000 1.078 75 I CA 1.427 62.706 61.300 -0.034 0.000 1.343 75 I CB -0.404 37.590 38.000 -0.011 0.000 1.046 75 I HN 0.275 nan 8.210 nan 0.000 0.405 76 I N 0.928 121.405 120.570 -0.155 0.000 2.208 76 I HA -0.234 3.937 4.170 0.003 0.000 0.245 76 I C 2.704 178.664 176.117 -0.262 0.000 1.097 76 I CA 1.641 62.688 61.300 -0.421 0.000 1.363 76 I CB -0.989 36.786 38.000 -0.376 0.000 1.051 76 I HN 0.297 nan 8.210 nan 0.000 0.413 77 G N 1.166 109.888 108.800 -0.131 0.000 2.440 77 G HA2 -0.223 3.739 3.960 0.003 0.000 0.218 77 G HA3 -0.223 3.739 3.960 0.003 0.000 0.218 77 G C 1.707 176.581 174.900 -0.044 0.000 1.154 77 G CA 0.702 45.764 45.100 -0.064 0.000 0.767 77 G HN 0.281 nan 8.290 nan 0.000 0.552 78 L N -0.052 121.145 121.223 -0.044 0.000 2.056 78 L HA -0.003 4.339 4.340 0.003 0.000 0.207 78 L C 2.950 179.799 176.870 -0.036 0.000 1.078 78 L CA 0.957 55.779 54.840 -0.031 0.000 0.749 78 L CB -0.250 41.795 42.059 -0.024 0.000 0.901 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 E N -0.135 120.020 120.200 -0.076 0.000 2.072 79 E HA -0.176 4.176 4.350 0.003 0.000 0.191 79 E C 2.219 178.818 176.600 -0.001 0.000 0.985 79 E CA 1.936 58.313 56.400 -0.038 0.000 0.801 79 E CB -0.315 29.331 29.700 -0.089 0.000 0.750 79 E HN 0.558 nan 8.360 nan 0.000 0.452 80 T N -2.787 111.738 114.554 -0.047 0.000 3.113 80 T HA 0.130 4.482 4.350 0.003 0.000 0.263 80 T C 1.567 176.279 174.700 0.020 0.000 1.143 80 T CA 1.009 63.119 62.100 0.017 0.000 1.090 80 T CB 0.104 68.978 68.868 0.010 0.000 0.922 80 T HN 0.279 nan 8.240 nan 0.000 0.521 81 G N 0.303 109.107 108.800 0.006 0.000 2.199 81 G HA2 -0.336 3.626 3.960 0.003 0.000 0.254 81 G HA3 -0.336 3.626 3.960 0.003 0.000 0.254 81 G C 0.978 175.881 174.900 0.005 0.000 0.982 81 G CA 0.253 45.357 45.100 0.007 0.000 0.632 81 G HN 0.530 nan 8.290 nan 0.000 0.529 82 V N 0.699 120.618 119.914 0.008 0.000 2.392 82 V HA 0.008 4.129 4.120 0.003 0.000 0.249 82 V C 1.673 177.782 176.094 0.027 0.000 1.059 82 V CA 2.009 64.319 62.300 0.018 0.000 1.051 82 V CB -0.254 31.579 31.823 0.018 0.000 0.658 82 V HN 0.519 nan 8.190 nan 0.000 0.455 83 I N 0.418 121.000 120.570 0.021 0.000 2.304 83 I HA 0.174 4.346 4.170 0.003 0.000 0.291 83 I C 1.218 177.320 176.117 -0.026 0.000 1.018 83 I CA 0.021 61.330 61.300 0.015 0.000 1.260 83 I CB 1.307 39.343 38.000 0.061 0.000 1.390 83 I HN 0.013 nan 8.210 nan 0.000 0.475 84 K N 5.490 125.857 120.400 -0.055 0.000 2.001 84 K HA -0.098 4.224 4.320 0.003 0.000 0.208 84 K C 0.391 176.963 176.600 -0.046 0.000 1.048 84 K CA 1.483 57.743 56.287 -0.046 0.000 0.932 84 K CB 0.253 32.721 32.500 -0.052 0.000 0.715 84 K HN 0.880 nan 8.250 nan 0.000 0.437 85 N N -2.145 116.512 118.700 -0.072 0.000 3.378 85 N HA -0.101 4.641 4.740 0.003 0.000 0.294 85 N C -0.087 175.346 175.510 -0.127 0.000 1.544 85 N CA -0.343 52.661 53.050 -0.077 0.000 0.872 85 N CB 0.359 38.816 38.487 -0.049 0.000 1.670 85 N HN 0.078 nan 8.380 nan 0.000 0.551 86 E N -1.409 118.669 120.200 -0.203 0.000 2.268 86 E HA -0.170 4.181 4.350 0.003 0.000 0.195 86 E C -0.070 176.308 176.600 -0.370 0.000 0.995 86 E CA 1.017 57.234 56.400 -0.304 0.000 0.836 86 E CB -0.403 29.054 29.700 -0.405 0.000 0.763 86 E HN 0.549 nan 8.360 nan 0.000 0.491 87 H N 0.594 119.632 119.070 -0.054 0.000 2.517 87 H HA 0.155 4.713 4.556 0.003 0.000 0.282 87 H C 0.089 175.350 175.328 -0.113 0.000 1.023 87 H CA -0.119 55.891 56.048 -0.063 0.000 1.169 87 H CB -0.027 29.710 29.762 -0.042 0.000 1.454 87 H HN 0.313 nan 8.280 nan 0.000 0.556 88 Q N 1.554 121.284 119.800 -0.116 0.000 2.300 88 Q HA 0.150 4.492 4.340 0.003 0.000 0.280 88 Q C -0.632 175.152 176.000 -0.360 0.000 1.033 88 Q CA -0.081 55.563 55.803 -0.264 0.000 0.903 88 Q CB 0.705 29.190 28.738 -0.421 0.000 1.195 88 Q HN 0.013 nan 8.270 nan 0.000 0.386 89 V N 5.564 125.300 119.914 -0.296 0.000 2.427 89 V HA 0.282 4.404 4.120 0.003 0.000 0.286 89 V C -0.531 175.361 176.094 -0.337 0.000 1.034 89 V CA -0.498 61.660 62.300 -0.236 0.000 0.893 89 V CB 0.844 32.627 31.823 -0.066 0.000 0.982 89 V HN 0.630 nan 8.190 nan 0.000 0.452 90 F N 3.214 123.172 119.950 0.014 0.000 2.404 90 F HA 0.522 5.051 4.527 0.003 0.000 0.359 90 F C 0.852 176.688 175.800 0.059 0.000 1.134 90 F CA -0.375 57.631 58.000 0.010 0.000 1.160 90 F CB 0.476 39.460 39.000 -0.028 0.000 1.186 90 F HN 0.564 nan 8.300 nan 0.000 0.526 91 K N 3.681 124.198 120.400 0.195 0.000 2.218 91 K HA 0.165 4.487 4.320 0.003 0.000 0.276 91 K C -0.870 175.887 176.600 0.262 0.000 1.022 91 K CA -0.719 55.677 56.287 0.182 0.000 0.946 91 K CB 0.413 32.973 32.500 0.099 0.000 1.000 91 K HN 0.700 nan 8.250 nan 0.000 0.468 92 W N 3.716 125.067 121.300 0.086 0.000 2.253 92 W HA 0.206 4.868 4.660 0.003 0.000 0.322 92 W C 0.327 176.884 176.519 0.064 0.000 1.342 92 W CA -0.016 57.378 57.345 0.083 0.000 1.218 92 W CB 0.770 30.283 29.460 0.088 0.000 1.205 92 W HN 0.910 nan 8.180 nan 0.000 0.551 93 D N 2.532 122.782 120.400 -0.251 0.000 2.355 93 D HA 0.121 4.763 4.640 0.003 0.000 0.218 93 D C 1.526 177.389 176.300 -0.729 0.000 1.004 93 D CA 0.697 54.480 54.000 -0.362 0.000 0.880 93 D CB -0.270 40.439 40.800 -0.152 0.000 0.911 93 D HN 0.724 nan 8.370 nan 0.000 0.528 94 G N -0.881 106.903 108.800 -1.694 0.000 2.130 94 G HA2 -0.103 3.858 3.960 0.003 0.000 0.216 94 G HA3 -0.103 3.858 3.960 0.003 0.000 0.216 94 G C 0.484 175.158 174.900 -0.376 0.000 0.999 94 G CA 0.081 44.418 45.100 -1.271 0.000 0.686 94 G HN 0.734 nan 8.290 nan 0.000 0.515 95 K N 0.274 120.667 120.400 -0.012 0.000 2.550 95 K HA 0.480 4.802 4.320 0.003 0.000 0.280 95 K C -0.119 176.813 176.600 0.554 0.000 0.987 95 K CA 0.433 57.012 56.287 0.487 0.000 1.048 95 K CB -0.570 32.347 32.500 0.694 0.000 0.879 95 K HN 0.241 nan 8.250 nan 0.000 0.491 96 P HA -0.111 nan 4.420 nan 0.000 0.205 96 P C 0.350 177.819 177.300 0.281 0.000 1.181 96 P CA 1.861 65.118 63.100 0.263 0.000 0.933 96 P CB -0.415 31.391 31.700 0.176 0.000 0.775 97 R N -1.377 119.292 120.500 0.283 0.000 1.430 97 R HA 0.051 4.393 4.340 0.003 0.000 0.404 97 R C 0.813 177.186 176.300 0.123 0.000 1.314 97 R CA 0.527 56.821 56.100 0.323 0.000 1.171 97 R CB -2.903 27.635 30.300 0.397 0.000 3.410 97 R HN 0.560 nan 8.270 nan 0.000 0.488 98 A N 3.447 126.311 122.820 0.073 0.000 2.276 98 A HA 0.493 4.815 4.320 0.003 0.000 0.212 98 A C 0.773 178.185 177.584 -0.286 0.000 1.230 98 A CA 0.918 52.915 52.037 -0.066 0.000 0.844 98 A CB 0.172 19.165 19.000 -0.012 0.000 0.860 98 A HN 0.852 nan 8.150 nan 0.000 0.486 99 M N -1.041 118.230 119.600 -0.548 0.000 2.383 99 M HA 0.333 4.814 4.480 0.003 0.000 0.325 99 M C 1.306 177.320 176.300 -0.477 0.000 1.092 99 M CA -0.023 54.838 55.300 -0.731 0.000 0.961 99 M CB 1.383 32.998 32.600 -1.641 0.000 1.672 99 M HN 0.182 nan 8.290 nan 0.000 0.438 100 K N 1.874 122.065 120.400 -0.348 0.000 2.032 100 K HA -0.128 4.194 4.320 0.003 0.000 0.209 100 K C 2.047 178.480 176.600 -0.278 0.000 1.048 100 K CA 2.611 58.735 56.287 -0.272 0.000 0.927 100 K CB -1.766 30.616 32.500 -0.197 0.000 0.712 100 K HN 0.817 nan 8.250 nan 0.000 0.441 101 Q N -0.314 119.325 119.800 -0.270 0.000 2.207 101 Q HA -0.243 4.099 4.340 0.003 0.000 0.215 101 Q C 1.923 177.947 176.000 0.039 0.000 1.006 101 Q CA 2.365 58.086 55.803 -0.136 0.000 0.903 101 Q CB -1.365 27.283 28.738 -0.151 0.000 0.947 101 Q HN 0.936 nan 8.270 nan 0.000 0.414 102 W N 0.270 121.498 121.300 -0.120 0.000 3.292 102 W HA 0.293 4.954 4.660 0.003 0.000 0.263 102 W C 0.902 177.227 176.519 -0.323 0.000 1.318 102 W CA 0.172 57.451 57.345 -0.110 0.000 1.663 102 W CB -0.068 29.381 29.460 -0.019 0.000 1.114 102 W HN 0.647 nan 8.180 nan 0.000 0.706 103 E N 0.449 120.376 120.200 -0.455 0.000 2.548 103 E HA 0.065 4.417 4.350 0.003 0.000 0.206 103 E C 0.769 176.875 176.600 -0.824 0.000 1.005 103 E CA -0.132 55.407 56.400 -1.434 0.000 0.951 103 E CB 0.434 29.119 29.700 -1.692 0.000 1.035 103 E HN 0.186 nan 8.360 nan 0.000 0.470 104 R N 0.706 121.050 120.500 -0.260 0.000 2.598 104 R HA 0.384 4.726 4.340 0.003 0.000 0.279 104 R C -0.766 175.609 176.300 0.126 0.000 0.984 104 R CA -0.836 55.245 56.100 -0.032 0.000 0.999 104 R CB 0.872 31.164 30.300 -0.013 0.000 1.114 104 R HN -0.274 nan 8.270 nan 0.000 0.493 105 D N 1.713 122.216 120.400 0.171 0.000 2.382 105 D HA 0.282 4.924 4.640 0.003 0.000 0.245 105 D C -0.330 176.063 176.300 0.156 0.000 1.120 105 D CA 0.128 54.238 54.000 0.184 0.000 0.890 105 D CB 0.850 41.745 40.800 0.158 0.000 1.201 105 D HN 0.313 nan 8.370 nan 0.000 0.433 106 L N 1.268 122.611 121.223 0.200 0.000 2.408 106 L HA 0.361 4.703 4.340 0.003 0.000 0.268 106 L C 0.884 177.895 176.870 0.235 0.000 0.986 106 L CA -0.923 54.045 54.840 0.213 0.000 0.820 106 L CB 2.125 44.327 42.059 0.238 0.000 1.303 106 L HN 0.421 nan 8.230 nan 0.000 0.411 107 T N -1.242 113.415 114.554 0.172 0.000 2.689 107 T HA 0.112 4.464 4.350 0.003 0.000 0.308 107 T C 0.900 175.763 174.700 0.272 0.000 1.021 107 T CA -0.343 61.844 62.100 0.146 0.000 0.973 107 T CB 0.757 69.688 68.868 0.105 0.000 1.113 107 T HN 0.482 nan 8.240 nan 0.000 0.522 108 L N 0.102 121.456 121.223 0.219 0.000 2.044 108 L HA 0.170 4.511 4.340 0.003 0.000 0.205 108 L C 2.959 179.960 176.870 0.220 0.000 1.075 108 L CA 1.623 56.657 54.840 0.324 0.000 0.747 108 L CB -0.973 41.209 42.059 0.205 0.000 0.903 108 L HN 0.803 nan 8.230 nan 0.000 0.435 109 R N -0.529 120.056 120.500 0.142 0.000 2.096 109 R HA -0.165 4.177 4.340 0.003 0.000 0.240 109 R C 2.173 178.550 176.300 0.128 0.000 1.139 109 R CA 1.642 57.810 56.100 0.114 0.000 0.952 109 R CB -0.904 29.442 30.300 0.076 0.000 0.854 109 R HN 0.570 nan 8.270 nan 0.000 0.436 110 G N -0.213 108.671 108.800 0.139 0.000 2.446 110 G HA2 -0.301 3.661 3.960 0.003 0.000 0.217 110 G HA3 -0.301 3.661 3.960 0.003 0.000 0.217 110 G C 1.502 176.501 174.900 0.164 0.000 1.168 110 G CA 0.865 46.047 45.100 0.136 0.000 0.771 110 G HN 0.506 nan 8.290 nan 0.000 0.551 111 A N 0.548 123.489 122.820 0.202 0.000 1.902 111 A HA 0.077 4.399 4.320 0.003 0.000 0.217 111 A C 2.409 180.206 177.584 0.354 0.000 1.181 111 A CA 1.262 53.430 52.037 0.219 0.000 0.623 111 A CB -0.340 18.655 19.000 -0.008 0.000 0.818 111 A HN 0.377 nan 8.150 nan 0.000 0.443 112 I N -1.075 119.675 120.570 0.301 0.000 2.179 112 I HA -0.278 3.894 4.170 0.003 0.000 0.242 112 I C 2.594 178.761 176.117 0.082 0.000 1.088 112 I CA 1.587 62.986 61.300 0.165 0.000 1.357 112 I CB -0.151 37.925 38.000 0.127 0.000 1.051 112 I HN 0.291 nan 8.210 nan 0.000 0.409 113 Q N -0.224 119.638 119.800 0.103 0.000 2.432 113 Q HA 0.042 4.384 4.340 0.003 0.000 0.205 113 Q C 0.092 176.147 176.000 0.092 0.000 0.945 113 Q CA 0.365 56.218 55.803 0.082 0.000 0.924 113 Q CB 0.348 29.128 28.738 0.071 0.000 1.016 113 Q HN 0.509 nan 8.270 nan 0.000 0.503 114 V N -4.287 115.699 119.914 0.119 0.000 3.113 114 V HA 0.564 4.686 4.120 0.003 0.000 0.316 114 V C -0.081 176.119 176.094 0.177 0.000 1.125 114 V CA -1.283 61.096 62.300 0.131 0.000 1.026 114 V CB 1.710 33.609 31.823 0.128 0.000 1.080 114 V HN -0.111 nan 8.190 nan 0.000 0.444 115 S N 1.665 117.495 115.700 0.215 0.000 2.506 115 S HA 0.523 4.995 4.470 0.003 0.000 0.291 115 S C 0.361 175.251 174.600 0.482 0.000 1.230 115 S CA 0.261 58.670 58.200 0.349 0.000 1.107 115 S CB -0.490 62.961 63.200 0.418 0.000 0.942 115 S HN 2.135 nan 8.310 nan 0.000 0.502 116 A N 5.295 128.313 122.820 0.330 0.000 3.365 116 A HA 0.455 4.776 4.320 0.003 0.000 0.258 116 A C 0.843 178.377 177.584 -0.083 0.000 0.964 116 A CA -0.503 51.630 52.037 0.161 0.000 0.988 116 A CB 0.061 19.183 19.000 0.204 0.000 1.193 116 A HN 0.693 nan 8.150 nan 0.000 0.508 117 V N 0.872 120.460 119.914 -0.543 0.000 2.343 117 V HA -0.111 4.010 4.120 0.003 0.000 0.247 117 V C -0.364 175.509 176.094 -0.369 0.000 1.051 117 V CA 2.655 64.691 62.300 -0.440 0.000 1.036 117 V CB -0.860 30.557 31.823 -0.676 0.000 0.654 117 V HN 0.503 nan 8.190 nan 0.000 0.451 118 P HA -0.068 nan 4.420 nan 0.000 0.218 118 P C 1.927 179.113 177.300 -0.190 0.000 1.149 118 P CA 1.010 63.935 63.100 -0.292 0.000 0.817 118 P CB -0.045 31.509 31.700 -0.244 0.000 0.785 119 V N -1.047 118.715 119.914 -0.254 0.000 2.255 119 V HA -0.248 3.874 4.120 0.003 0.000 0.247 119 V C 2.166 177.974 176.094 -0.476 0.000 1.051 119 V CA 1.949 63.977 62.300 -0.453 0.000 1.018 119 V CB -1.320 30.036 31.823 -0.777 0.000 0.641 119 V HN -0.007 nan 8.190 nan 0.000 0.445 120 F N -0.189 119.626 119.950 -0.224 0.000 2.206 120 F HA -0.122 4.407 4.527 0.003 0.000 0.298 120 F C 2.615 178.398 175.800 -0.028 0.000 1.090 120 F CA 1.337 59.224 58.000 -0.189 0.000 1.323 120 F CB -0.473 38.385 39.000 -0.236 0.000 1.028 120 F HN 0.119 nan 8.300 nan 0.000 0.492 121 Q N -0.223 119.710 119.800 0.220 0.000 2.096 121 Q HA -0.303 4.038 4.340 0.003 0.000 0.204 121 Q C 2.180 178.258 176.000 0.130 0.000 0.982 121 Q CA 1.889 57.837 55.803 0.243 0.000 0.850 121 Q CB -0.300 28.492 28.738 0.090 0.000 0.901 121 Q HN 0.304 nan 8.270 nan 0.000 0.422 122 Q N 0.788 120.601 119.800 0.023 0.000 2.123 122 Q HA -0.084 4.258 4.340 0.003 0.000 0.199 122 Q C 1.720 177.724 176.000 0.006 0.000 0.966 122 Q CA 1.253 57.061 55.803 0.008 0.000 0.845 122 Q CB -0.131 28.593 28.738 -0.025 0.000 0.907 122 Q HN 0.411 nan 8.270 nan 0.000 0.439 123 I N 0.220 120.755 120.570 -0.058 0.000 2.208 123 I HA -0.302 3.870 4.170 0.003 0.000 0.245 123 I C 2.208 178.353 176.117 0.048 0.000 1.097 123 I CA 1.140 62.414 61.300 -0.044 0.000 1.363 123 I CB -0.529 37.378 38.000 -0.154 0.000 1.051 123 I HN 0.276 nan 8.210 nan 0.000 0.413 124 A N 1.003 123.895 122.820 0.121 0.000 1.877 124 A HA -0.209 4.112 4.320 0.003 0.000 0.216 124 A C 2.403 180.117 177.584 0.216 0.000 1.186 124 A CA 1.592 53.774 52.037 0.242 0.000 0.620 124 A CB -0.592 18.687 19.000 0.465 0.000 0.822 124 A HN 0.331 nan 8.150 nan 0.000 0.443 125 R N -0.209 120.393 120.500 0.169 0.000 2.081 125 R HA -0.138 4.204 4.340 0.003 0.000 0.235 125 R C 2.087 178.444 176.300 0.095 0.000 1.131 125 R CA 1.610 57.785 56.100 0.125 0.000 0.960 125 R CB -0.390 29.962 30.300 0.088 0.000 0.856 125 R HN 0.687 nan 8.270 nan 0.000 0.436 126 E N 0.377 120.622 120.200 0.076 0.000 2.106 126 E HA -0.121 4.231 4.350 0.003 0.000 0.192 126 E C 2.129 178.767 176.600 0.064 0.000 0.984 126 E CA 1.104 57.540 56.400 0.059 0.000 0.806 126 E CB -0.013 29.713 29.700 0.044 0.000 0.750 126 E HN 0.076 nan 8.360 nan 0.000 0.458 127 V N 0.597 120.555 119.914 0.075 0.000 2.233 127 V HA -0.167 3.955 4.120 0.003 0.000 0.247 127 V C 1.272 177.424 176.094 0.096 0.000 1.050 127 V CA 1.628 63.975 62.300 0.080 0.000 1.010 127 V CB -1.208 30.667 31.823 0.087 0.000 0.637 127 V HN 0.571 nan 8.190 nan 0.000 0.444 128 G N -1.684 107.187 108.800 0.119 0.000 2.756 128 G HA2 0.008 3.970 3.960 0.003 0.000 0.678 128 G HA3 0.008 3.970 3.960 0.003 0.000 0.678 128 G C 0.319 175.283 174.900 0.107 0.000 1.349 128 G CA 0.568 45.734 45.100 0.109 0.000 0.847 128 G HN 0.659 nan 8.290 nan 0.000 0.548 129 E N -1.001 119.244 120.200 0.075 0.000 2.107 129 E HA 0.129 4.480 4.350 0.003 0.000 0.191 129 E C 2.868 179.475 176.600 0.012 0.000 0.982 129 E CA 2.744 59.165 56.400 0.035 0.000 0.809 129 E CB -0.309 29.396 29.700 0.009 0.000 0.756 129 E HN 1.552 nan 8.360 nan 0.000 0.459 130 V N 1.019 120.946 119.914 0.020 0.000 2.270 130 V HA -0.225 3.896 4.120 0.003 0.000 0.245 130 V C 2.616 178.721 176.094 0.020 0.000 1.043 130 V CA 2.036 64.340 62.300 0.006 0.000 1.014 130 V CB -0.620 31.207 31.823 0.006 0.000 0.645 130 V HN 0.436 nan 8.190 nan 0.000 0.447 131 R N -0.775 119.763 120.500 0.063 0.000 2.075 131 R HA -0.117 4.225 4.340 0.003 0.000 0.232 131 R C 2.293 178.701 176.300 0.180 0.000 1.126 131 R CA 1.701 57.878 56.100 0.129 0.000 0.963 131 R CB -0.492 29.913 30.300 0.176 0.000 0.858 131 R HN 0.376 nan 8.270 nan 0.000 0.435 132 M N 1.250 120.931 119.600 0.136 0.000 2.115 132 M HA -0.259 4.223 4.480 0.003 0.000 0.258 132 M C 2.249 178.581 176.300 0.052 0.000 1.071 132 M CA 1.887 57.268 55.300 0.135 0.000 1.100 132 M CB -0.497 32.199 32.600 0.159 0.000 1.292 132 M HN -0.069 nan 8.290 nan 0.000 0.415 133 Q N 0.169 119.954 119.800 -0.025 0.000 2.118 133 Q HA -0.243 4.099 4.340 0.003 0.000 0.211 133 Q C 2.115 178.074 176.000 -0.068 0.000 0.998 133 Q CA 3.706 59.470 55.803 -0.065 0.000 0.872 133 Q CB -0.646 28.047 28.738 -0.075 0.000 0.925 133 Q HN 0.603 nan 8.270 nan 0.000 0.414 134 K N -0.752 119.600 120.400 -0.079 0.000 2.002 134 K HA -0.175 4.147 4.320 0.003 0.000 0.209 134 K C 2.057 178.494 176.600 -0.272 0.000 1.048 134 K CA 1.810 57.992 56.287 -0.174 0.000 0.930 134 K CB -1.454 30.911 32.500 -0.226 0.000 0.714 134 K HN 0.536 nan 8.250 nan 0.000 0.438 135 Y N 0.693 120.821 120.300 -0.288 0.000 2.421 135 Y HA 0.082 4.634 4.550 0.003 0.000 0.292 135 Y C 2.174 177.604 175.900 -0.783 0.000 1.136 135 Y CA 1.026 58.746 58.100 -0.634 0.000 1.255 135 Y CB -0.066 37.939 38.460 -0.759 0.000 0.991 135 Y HN 0.063 nan 8.280 nan 0.000 0.552 136 L N -0.390 120.712 121.223 -0.201 0.000 2.179 136 L HA -0.144 4.198 4.340 0.003 0.000 0.208 136 L C 2.453 179.336 176.870 0.022 0.000 1.096 136 L CA 1.000 55.814 54.840 -0.044 0.000 0.779 136 L CB -0.373 41.735 42.059 0.083 0.000 0.922 136 L HN 0.128 nan 8.230 nan 0.000 0.443 137 K N 1.109 121.483 120.400 -0.043 0.000 2.009 137 K HA -0.234 4.087 4.320 0.003 0.000 0.210 137 K C 2.092 178.693 176.600 0.001 0.000 1.049 137 K CA 1.677 57.953 56.287 -0.019 0.000 0.929 137 K CB 0.057 32.523 32.500 -0.056 0.000 0.714 137 K HN 0.080 nan 8.250 nan 0.000 0.440 138 K N -0.370 119.984 120.400 -0.076 0.000 2.211 138 K HA -0.110 4.212 4.320 0.003 0.000 0.204 138 K C 1.660 178.428 176.600 0.279 0.000 1.047 138 K CA 1.525 57.818 56.287 0.010 0.000 0.935 138 K CB -0.059 32.377 32.500 -0.106 0.000 0.728 138 K HN 0.241 nan 8.250 nan 0.000 0.452 139 F N 0.495 120.559 119.950 0.190 0.000 2.797 139 F HA 0.062 4.591 4.527 0.003 0.000 0.302 139 F C 0.337 176.297 175.800 0.267 0.000 1.130 139 F CA -0.569 57.608 58.000 0.294 0.000 1.387 139 F CB 0.143 39.383 39.000 0.400 0.000 1.107 139 F HN -0.205 nan 8.300 nan 0.000 0.577 140 S N 0.386 116.282 115.700 0.325 0.000 3.447 140 S HA -0.311 4.161 4.470 0.003 0.000 0.371 140 S C -0.376 174.362 174.600 0.229 0.000 0.951 140 S CA 0.105 58.437 58.200 0.219 0.000 1.269 140 S CB -2.247 61.047 63.200 0.157 0.000 0.919 140 S HN 0.413 nan 8.310 nan 0.000 0.516 141 Y N 2.634 122.993 120.300 0.099 0.000 2.613 141 Y HA 0.436 4.988 4.550 0.003 0.000 0.354 141 Y C 1.319 177.242 175.900 0.039 0.000 1.063 141 Y CA 0.962 59.076 58.100 0.024 0.000 1.384 141 Y CB -0.243 38.242 38.460 0.040 0.000 1.199 141 Y HN 0.742 nan 8.280 nan 0.000 0.517 142 G N 4.632 113.309 108.800 -0.205 0.000 2.594 142 G HA2 -0.488 3.474 3.960 0.003 0.000 0.297 142 G HA3 -0.488 3.474 3.960 0.003 0.000 0.297 142 G C 0.966 175.863 174.900 -0.005 0.000 1.273 142 G CA 0.652 45.676 45.100 -0.126 0.000 0.974 142 G HN 0.862 nan 8.290 nan 0.000 0.552 143 N N 0.654 119.362 118.700 0.014 0.000 2.512 143 N HA -0.025 4.716 4.740 0.003 0.000 0.183 143 N C 1.270 176.801 175.510 0.034 0.000 1.073 143 N CA 1.714 54.777 53.050 0.021 0.000 0.911 143 N CB -0.192 38.302 38.487 0.013 0.000 0.964 143 N HN 1.071 nan 8.380 nan 0.000 0.447 144 Q N -1.554 118.289 119.800 0.071 0.000 2.493 144 Q HA -0.233 4.109 4.340 0.003 0.000 0.260 144 Q C -1.022 174.974 176.000 -0.007 0.000 0.905 144 Q CA 0.736 56.579 55.803 0.066 0.000 1.140 144 Q CB -2.592 26.175 28.738 0.048 0.000 1.435 144 Q HN 0.708 nan 8.270 nan 0.000 0.581 145 N N 1.149 119.843 118.700 -0.010 0.000 2.500 145 N HA 0.368 5.110 4.740 0.003 0.000 0.236 145 N C 0.740 176.171 175.510 -0.132 0.000 1.022 145 N CA -0.185 52.832 53.050 -0.055 0.000 0.935 145 N CB 0.476 38.954 38.487 -0.015 0.000 1.147 145 N HN 0.348 nan 8.380 nan 0.000 0.512 146 I N 0.392 120.785 120.570 -0.296 0.000 3.864 146 I HA 0.296 4.468 4.170 0.003 0.000 0.326 146 I C -0.274 175.676 176.117 -0.279 0.000 1.444 146 I CA -0.537 60.384 61.300 -0.631 0.000 1.195 146 I CB 0.040 37.340 38.000 -1.165 0.000 1.124 146 I HN 0.160 nan 8.210 nan 0.000 0.407 147 S N 1.633 117.267 115.700 -0.111 0.000 2.579 147 S HA 0.524 4.996 4.470 0.003 0.000 0.275 147 S C 1.216 175.825 174.600 0.015 0.000 1.345 147 S CA 0.412 58.588 58.200 -0.040 0.000 1.031 147 S CB 1.204 64.386 63.200 -0.030 0.000 0.892 147 S HN 0.813 nan 8.310 nan 0.000 0.529 148 G N 0.158 108.963 108.800 0.008 0.000 2.205 148 G HA2 0.319 4.281 3.960 0.003 0.000 0.180 148 G HA3 0.319 4.281 3.960 0.003 0.000 0.180 148 G C 0.394 175.288 174.900 -0.010 0.000 1.004 148 G CA -0.223 44.876 45.100 -0.002 0.000 0.670 148 G HN 1.813 nan 8.290 nan 0.000 0.496 149 G N -1.096 107.717 108.800 0.022 0.000 3.226 149 G HA2 0.253 4.214 3.960 0.003 0.000 0.685 149 G HA3 0.253 4.214 3.960 0.003 0.000 0.685 149 G C 0.421 175.381 174.900 0.100 0.000 1.207 149 G CA -0.032 45.079 45.100 0.018 0.000 0.877 149 G HN 1.335 nan 8.290 nan 0.000 0.585 150 I N 1.017 121.676 120.570 0.148 0.000 2.335 150 I HA -0.049 4.123 4.170 0.003 0.000 0.251 150 I C 1.916 178.213 176.117 0.301 0.000 1.129 150 I CA 2.472 63.955 61.300 0.304 0.000 1.402 150 I CB 0.049 38.174 38.000 0.209 0.000 1.069 150 I HN 0.644 nan 8.210 nan 0.000 0.424 151 D N -0.195 120.225 120.400 0.033 0.000 2.525 151 D HA 0.046 4.688 4.640 0.003 0.000 0.229 151 D C 0.800 176.691 176.300 -0.681 0.000 1.202 151 D CA -0.028 53.919 54.000 -0.087 0.000 0.828 151 D CB -0.386 40.435 40.800 0.035 0.000 1.008 151 D HN 0.590 nan 8.370 nan 0.000 0.493 152 K N -0.113 119.722 120.400 -0.941 0.000 2.617 152 K HA 0.038 4.360 4.320 0.003 0.000 0.184 152 K C 0.526 176.521 176.600 -1.008 0.000 1.295 152 K CA -0.415 55.156 56.287 -1.193 0.000 1.112 152 K CB -1.271 30.891 32.500 -0.564 0.000 1.069 152 K HN 0.073 nan 8.250 nan 0.000 0.570 153 F N 0.982 120.533 119.950 -0.664 0.000 2.216 153 F HA 0.044 4.573 4.527 0.003 0.000 0.300 153 F C 1.760 177.390 175.800 -0.283 0.000 1.085 153 F CA 0.473 58.274 58.000 -0.332 0.000 1.326 153 F CB -0.826 38.083 39.000 -0.152 0.000 1.027 153 F HN 0.188 nan 8.300 nan 0.000 0.497 154 W N 0.459 121.350 121.300 -0.681 0.000 2.937 154 W HA 0.240 4.902 4.660 0.003 0.000 0.245 154 W C 1.273 177.674 176.519 -0.197 0.000 1.306 154 W CA 0.335 57.379 57.345 -0.502 0.000 1.470 154 W CB -0.574 28.304 29.460 -0.970 0.000 1.132 154 W HN 0.186 nan 8.180 nan 0.000 0.675 155 L N 0.716 121.660 121.223 -0.465 0.000 2.663 155 L HA 0.304 4.646 4.340 0.003 0.000 0.218 155 L C 1.739 178.503 176.870 -0.177 0.000 1.043 155 L CA 1.440 56.129 54.840 -0.252 0.000 0.876 155 L CB -0.368 41.461 42.059 -0.383 0.000 1.263 155 L HN 0.095 nan 8.230 nan 0.000 0.486 156 E N -1.396 118.662 120.200 -0.237 0.000 2.641 156 E HA 0.356 4.708 4.350 0.003 0.000 0.224 156 E C 0.980 177.526 176.600 -0.090 0.000 0.951 156 E CA 0.356 56.678 56.400 -0.130 0.000 1.102 156 E CB 0.451 30.074 29.700 -0.129 0.000 1.091 156 E HN 0.332 nan 8.360 nan 0.000 0.507 157 G N 1.155 109.899 108.800 -0.093 0.000 2.714 157 G HA2 0.038 4.000 3.960 0.003 0.000 0.197 157 G HA3 0.038 4.000 3.960 0.003 0.000 0.197 157 G C 0.657 175.568 174.900 0.018 0.000 1.449 157 G CA -0.176 44.910 45.100 -0.023 0.000 1.065 157 G HN -0.063 nan 8.290 nan 0.000 0.575 158 Q N -0.900 118.926 119.800 0.043 0.000 2.282 158 Q HA 0.186 4.528 4.340 0.003 0.000 0.206 158 Q C 0.235 176.272 176.000 0.062 0.000 0.878 158 Q CA -0.466 55.358 55.803 0.036 0.000 0.944 158 Q CB 0.453 29.198 28.738 0.012 0.000 1.100 158 Q HN 0.243 nan 8.270 nan 0.000 0.509 159 L N 2.365 123.658 121.223 0.117 0.000 2.410 159 L HA 0.163 4.505 4.340 0.003 0.000 0.273 159 L C -0.510 176.445 176.870 0.142 0.000 1.152 159 L CA 0.530 55.462 54.840 0.153 0.000 0.855 159 L CB 0.346 42.571 42.059 0.276 0.000 1.129 159 L HN -0.129 nan 8.230 nan 0.000 0.463 160 R N 6.236 126.803 120.500 0.112 0.000 2.686 160 R HA 0.629 4.970 4.340 0.003 0.000 0.283 160 R C -1.248 175.092 176.300 0.067 0.000 0.978 160 R CA -0.682 55.480 56.100 0.104 0.000 0.897 160 R CB 1.982 32.302 30.300 0.034 0.000 1.192 160 R HN 0.803 nan 8.270 nan 0.000 0.457 161 I N 0.035 120.671 120.570 0.110 0.000 3.006 161 I HA 0.374 4.546 4.170 0.003 0.000 0.306 161 I C -0.490 175.789 176.117 0.269 0.000 1.250 161 I CA -0.507 60.805 61.300 0.021 0.000 0.996 161 I CB 2.528 40.339 38.000 -0.314 0.000 1.261 161 I HN 0.780 nan 8.210 nan 0.000 0.442 162 S N 4.299 120.120 115.700 0.201 0.000 2.651 162 S HA 0.626 5.098 4.470 0.003 0.000 0.291 162 S C 0.892 175.732 174.600 0.400 0.000 1.141 162 S CA 0.058 58.443 58.200 0.308 0.000 1.027 162 S CB 1.808 65.099 63.200 0.151 0.000 1.043 162 S HN 0.866 nan 8.310 nan 0.000 0.530 163 A N 2.151 125.235 122.820 0.441 0.000 1.873 163 A HA -0.042 4.280 4.320 0.003 0.000 0.218 163 A C 2.174 179.901 177.584 0.239 0.000 1.193 163 A CA 2.055 54.340 52.037 0.413 0.000 0.629 163 A CB -1.621 17.548 19.000 0.282 0.000 0.826 163 A HN 0.961 nan 8.150 nan 0.000 0.447 164 V N 1.144 121.155 119.914 0.162 0.000 2.278 164 V HA -0.319 3.803 4.120 0.003 0.000 0.251 164 V C 2.545 178.684 176.094 0.076 0.000 1.062 164 V CA 2.397 64.756 62.300 0.099 0.000 1.038 164 V CB -1.055 30.811 31.823 0.073 0.000 0.646 164 V HN 0.720 nan 8.190 nan 0.000 0.447 165 N N -0.462 118.277 118.700 0.066 0.000 2.188 165 N HA -0.161 4.580 4.740 0.003 0.000 0.184 165 N C 1.940 177.465 175.510 0.026 0.000 1.018 165 N CA 1.260 54.322 53.050 0.019 0.000 0.858 165 N CB -0.187 38.276 38.487 -0.040 0.000 0.989 165 N HN 0.500 nan 8.380 nan 0.000 0.426 166 Q N 0.239 120.058 119.800 0.031 0.000 2.077 166 Q HA -0.105 4.237 4.340 0.003 0.000 0.206 166 Q C 2.123 178.205 176.000 0.136 0.000 0.989 166 Q CA 1.099 56.942 55.803 0.067 0.000 0.853 166 Q CB -0.599 28.176 28.738 0.062 0.000 0.907 166 Q HN 0.246 nan 8.270 nan 0.000 0.418 167 V N 1.378 121.349 119.914 0.095 0.000 2.343 167 V HA -0.248 3.873 4.120 0.003 0.000 0.247 167 V C 2.100 178.143 176.094 -0.085 0.000 1.051 167 V CA 1.847 64.173 62.300 0.042 0.000 1.036 167 V CB -0.401 31.459 31.823 0.062 0.000 0.654 167 V HN 0.392 nan 8.190 nan 0.000 0.451 168 E N -0.698 119.475 120.200 -0.045 0.000 2.085 168 E HA -0.271 4.081 4.350 0.003 0.000 0.194 168 E C 2.017 178.578 176.600 -0.066 0.000 0.994 168 E CA 1.774 58.119 56.400 -0.090 0.000 0.801 168 E CB -0.281 29.411 29.700 -0.013 0.000 0.743 168 E HN 0.675 nan 8.360 nan 0.000 0.453 169 F N 1.357 121.255 119.950 -0.088 0.000 2.102 169 F HA -0.180 4.349 4.527 0.003 0.000 0.298 169 F C 1.902 177.648 175.800 -0.090 0.000 1.105 169 F CA 1.228 59.199 58.000 -0.050 0.000 1.239 169 F CB -0.008 39.026 39.000 0.056 0.000 0.991 169 F HN -0.090 nan 8.300 nan 0.000 0.474 170 L N 0.317 121.461 121.223 -0.131 0.000 2.046 170 L HA -0.212 4.130 4.340 0.003 0.000 0.208 170 L C 2.531 179.176 176.870 -0.375 0.000 1.077 170 L CA 1.865 56.638 54.840 -0.111 0.000 0.747 170 L CB -0.961 41.273 42.059 0.291 0.000 0.896 170 L HN 0.296 nan 8.230 nan 0.000 0.432 171 E N 0.256 120.059 120.200 -0.660 0.000 2.058 171 E HA -0.233 4.118 4.350 0.003 0.000 0.194 171 E C 2.200 178.486 176.600 -0.525 0.000 0.997 171 E CA 1.842 57.613 56.400 -1.047 0.000 0.801 171 E CB 0.060 29.016 29.700 -1.240 0.000 0.746 171 E HN 0.381 nan 8.360 nan 0.000 0.450 172 S N 0.898 116.348 115.700 -0.416 0.000 2.359 172 S HA -0.198 4.273 4.470 0.003 0.000 0.224 172 S C 1.881 176.260 174.600 -0.368 0.000 1.035 172 S CA 1.230 59.234 58.200 -0.326 0.000 1.018 172 S CB -0.505 62.530 63.200 -0.275 0.000 0.876 172 S HN 0.316 nan 8.310 nan 0.000 0.448 173 L N 1.023 121.946 121.223 -0.500 0.000 1.990 173 L HA -0.168 4.173 4.340 0.003 0.000 0.213 173 L C 2.042 178.702 176.870 -0.350 0.000 1.072 173 L CA 1.950 56.531 54.840 -0.431 0.000 0.755 173 L CB -1.144 40.665 42.059 -0.417 0.000 0.889 173 L HN 0.398 nan 8.230 nan 0.000 0.432 174 Y N -0.194 119.718 120.300 -0.646 0.000 2.151 174 Y HA -0.243 4.308 4.550 0.003 0.000 0.284 174 Y C 2.086 177.741 175.900 -0.408 0.000 1.166 174 Y CA 2.097 59.748 58.100 -0.749 0.000 1.163 174 Y CB -0.257 37.601 38.460 -1.004 0.000 0.974 174 Y HN 0.236 nan 8.280 nan 0.000 0.511 175 L N 0.800 121.858 121.223 -0.275 0.000 2.599 175 L HA -0.056 4.286 4.340 0.003 0.000 0.230 175 L C 0.197 176.930 176.870 -0.230 0.000 1.141 175 L CA 0.534 55.226 54.840 -0.246 0.000 0.877 175 L CB -0.499 41.484 42.059 -0.126 0.000 1.009 175 L HN 0.340 nan 8.230 nan 0.000 0.447 176 N N 0.557 119.112 118.700 -0.241 0.000 2.754 176 N HA -0.205 4.537 4.740 0.003 0.000 0.248 176 N C 0.630 176.058 175.510 -0.136 0.000 1.093 176 N CA 0.808 53.750 53.050 -0.180 0.000 0.699 176 N CB -0.975 37.420 38.487 -0.153 0.000 1.016 176 N HN 0.466 nan 8.380 nan 0.000 0.552 177 K N -0.085 120.224 120.400 -0.151 0.000 2.373 177 K HA 0.256 4.578 4.320 0.003 0.000 0.200 177 K C 0.845 177.397 176.600 -0.080 0.000 1.054 177 K CA -0.113 56.111 56.287 -0.104 0.000 1.065 177 K CB 0.608 33.044 32.500 -0.107 0.000 0.886 177 K HN 0.175 nan 8.250 nan 0.000 0.546 178 L N 1.227 122.367 121.223 -0.138 0.000 2.483 178 L HA 0.001 4.343 4.340 0.003 0.000 0.275 178 L C 0.780 177.692 176.870 0.070 0.000 1.220 178 L CA 0.089 54.873 54.840 -0.093 0.000 0.833 178 L CB 0.594 42.431 42.059 -0.370 0.000 1.102 178 L HN -0.063 nan 8.230 nan 0.000 0.490 179 S N 1.734 117.595 115.700 0.269 0.000 3.900 179 S HA 0.500 4.972 4.470 0.003 0.000 0.248 179 S C -0.104 174.731 174.600 0.392 0.000 1.310 179 S CA -0.244 58.125 58.200 0.283 0.000 0.915 179 S CB -0.675 62.686 63.200 0.268 0.000 1.588 179 S HN 0.616 nan 8.310 nan 0.000 0.472 180 A N 1.967 124.932 122.820 0.241 0.000 2.608 180 A HA 0.686 5.007 4.320 0.003 0.000 0.292 180 A C -0.052 177.588 177.584 0.094 0.000 1.066 180 A CA -0.875 51.288 52.037 0.209 0.000 0.676 180 A CB 0.605 19.705 19.000 0.167 0.000 1.277 180 A HN 0.656 nan 8.150 nan 0.000 0.413 181 S N 0.485 116.226 115.700 0.069 0.000 2.579 181 S HA 0.214 4.686 4.470 0.003 0.000 0.275 181 S C 1.022 175.622 174.600 0.001 0.000 1.345 181 S CA 0.511 58.729 58.200 0.030 0.000 1.031 181 S CB 0.948 64.162 63.200 0.023 0.000 0.892 181 S HN 1.013 nan 8.310 nan 0.000 0.529 182 K N 1.084 121.476 120.400 -0.014 0.000 2.057 182 K HA -0.206 4.115 4.320 0.003 0.000 0.207 182 K C 2.118 178.697 176.600 -0.034 0.000 1.049 182 K CA 1.740 58.005 56.287 -0.036 0.000 0.931 182 K CB -0.336 32.141 32.500 -0.039 0.000 0.714 182 K HN 0.852 nan 8.250 nan 0.000 0.440 183 E N 0.296 120.483 120.200 -0.022 0.000 2.058 183 E HA -0.246 4.106 4.350 0.003 0.000 0.194 183 E C 1.572 178.158 176.600 -0.023 0.000 0.997 183 E CA 1.510 57.898 56.400 -0.021 0.000 0.801 183 E CB -0.039 29.652 29.700 -0.014 0.000 0.746 183 E HN 0.369 nan 8.360 nan 0.000 0.450 184 N N 0.458 119.148 118.700 -0.017 0.000 2.244 184 N HA -0.142 4.600 4.740 0.003 0.000 0.183 184 N C 1.791 177.284 175.510 -0.028 0.000 1.016 184 N CA 1.000 54.039 53.050 -0.019 0.000 0.866 184 N CB -0.184 38.297 38.487 -0.009 0.000 0.980 184 N HN 0.353 nan 8.380 nan 0.000 0.430 185 Q N 0.346 120.122 119.800 -0.040 0.000 2.079 185 Q HA 0.028 4.370 4.340 0.003 0.000 0.200 185 Q C 2.163 178.141 176.000 -0.036 0.000 0.974 185 Q CA 0.739 56.505 55.803 -0.061 0.000 0.840 185 Q CB -0.064 28.616 28.738 -0.097 0.000 0.898 185 Q HN 0.343 nan 8.270 nan 0.000 0.430 186 L N 0.170 121.374 121.223 -0.032 0.000 2.042 186 L HA -0.222 4.120 4.340 0.003 0.000 0.210 186 L C 2.256 179.131 176.870 0.010 0.000 1.076 186 L CA 1.058 55.892 54.840 -0.009 0.000 0.749 186 L CB -0.437 41.611 42.059 -0.019 0.000 0.893 186 L HN 0.236 nan 8.230 nan 0.000 0.432 187 I N -1.010 119.555 120.570 -0.009 0.000 2.226 187 I HA -0.248 3.924 4.170 0.003 0.000 0.245 187 I C 2.383 178.509 176.117 0.015 0.000 1.100 187 I CA 0.958 62.251 61.300 -0.012 0.000 1.374 187 I CB -0.278 37.698 38.000 -0.040 0.000 1.057 187 I HN -0.012 nan 8.210 nan 0.000 0.413 188 V N 0.694 120.618 119.914 0.017 0.000 2.427 188 V HA -0.249 3.873 4.120 0.003 0.000 0.248 188 V C 2.404 178.543 176.094 0.074 0.000 1.051 188 V CA 1.683 64.004 62.300 0.035 0.000 1.048 188 V CB -0.662 31.167 31.823 0.010 0.000 0.666 188 V HN 0.383 nan 8.190 nan 0.000 0.456 189 K N -0.044 120.421 120.400 0.107 0.000 2.002 189 K HA -0.241 4.081 4.320 0.003 0.000 0.209 189 K C 2.237 178.989 176.600 0.253 0.000 1.048 189 K CA 1.846 58.268 56.287 0.225 0.000 0.930 189 K CB -0.223 32.403 32.500 0.210 0.000 0.714 189 K HN 0.494 nan 8.250 nan 0.000 0.438 190 E N 0.662 120.952 120.200 0.149 0.000 2.070 190 E HA -0.215 4.137 4.350 0.003 0.000 0.197 190 E C 1.820 178.443 176.600 0.037 0.000 1.004 190 E CA 1.232 57.685 56.400 0.089 0.000 0.805 190 E CB -0.076 29.655 29.700 0.052 0.000 0.744 190 E HN 0.346 nan 8.360 nan 0.000 0.451 191 A N 0.209 123.055 122.820 0.043 0.000 2.178 191 A HA -0.086 4.236 4.320 0.003 0.000 0.218 191 A C 1.878 179.474 177.584 0.020 0.000 1.157 191 A CA 0.788 52.847 52.037 0.038 0.000 0.689 191 A CB -0.286 18.750 19.000 0.060 0.000 0.787 191 A HN 0.273 nan 8.150 nan 0.000 0.465 192 L N -0.553 120.675 121.223 0.009 0.000 2.554 192 L HA 0.096 4.438 4.340 0.003 0.000 0.225 192 L C 0.218 176.985 176.870 -0.173 0.000 1.104 192 L CA -0.361 54.452 54.840 -0.047 0.000 0.866 192 L CB 0.054 42.084 42.059 -0.050 0.000 1.047 192 L HN 0.008 nan 8.230 nan 0.000 0.468 193 V N 1.691 121.428 119.914 -0.295 0.000 2.555 193 V HA -0.144 3.978 4.120 0.003 0.000 0.299 193 V C 1.473 177.460 176.094 -0.178 0.000 1.012 193 V CA 1.576 63.630 62.300 -0.411 0.000 1.180 193 V CB -0.015 31.613 31.823 -0.326 0.000 0.887 193 V HN 0.565 nan 8.190 nan 0.000 0.476 194 T N 0.732 115.207 114.554 -0.132 0.000 2.975 194 T HA 0.336 4.687 4.350 0.003 0.000 0.261 194 T C 0.260 174.972 174.700 0.020 0.000 0.984 194 T CA -0.243 61.847 62.100 -0.016 0.000 0.911 194 T CB 0.392 69.299 68.868 0.066 0.000 1.127 194 T HN 0.618 nan 8.240 nan 0.000 0.514 195 E N 0.419 120.628 120.200 0.016 0.000 2.314 195 E HA 0.729 5.081 4.350 0.003 0.000 0.272 195 E C -1.580 175.055 176.600 0.058 0.000 0.884 195 E CA -1.077 55.364 56.400 0.068 0.000 0.753 195 E CB 2.425 32.220 29.700 0.158 0.000 1.213 195 E HN 0.372 nan 8.360 nan 0.000 0.432 196 A N 1.555 124.417 122.820 0.071 0.000 2.437 196 A HA 0.842 5.164 4.320 0.003 0.000 0.293 196 A C -1.359 176.279 177.584 0.091 0.000 1.038 196 A CA -0.285 51.797 52.037 0.074 0.000 0.708 196 A CB 1.473 20.489 19.000 0.027 0.000 1.251 196 A HN 0.589 nan 8.150 nan 0.000 0.409 197 A N 2.781 125.678 122.820 0.128 0.000 2.532 197 A HA 0.918 5.240 4.320 0.003 0.000 0.290 197 A C -2.339 175.309 177.584 0.107 0.000 1.143 197 A CA -1.506 50.592 52.037 0.102 0.000 0.728 197 A CB 0.416 19.477 19.000 0.101 0.000 1.317 197 A HN 0.419 nan 8.150 nan 0.000 0.414 198 P HA -0.095 nan 4.420 nan 0.000 0.216 198 P C 0.331 177.686 177.300 0.092 0.000 1.150 198 P CA 1.569 64.713 63.100 0.073 0.000 0.843 198 P CB 0.295 32.028 31.700 0.054 0.000 0.787 199 E N -3.257 117.017 120.200 0.125 0.000 2.995 199 E HA 0.199 4.551 4.350 0.003 0.000 0.203 199 E C -0.928 175.801 176.600 0.214 0.000 0.980 199 E CA -0.267 56.215 56.400 0.137 0.000 1.172 199 E CB 0.289 30.059 29.700 0.118 0.000 1.088 199 E HN 0.180 nan 8.360 nan 0.000 0.463 200 Y N 0.730 121.066 120.300 0.061 0.000 2.362 200 Y HA 0.434 4.986 4.550 0.003 0.000 0.326 200 Y C -1.956 173.984 175.900 0.066 0.000 1.083 200 Y CA -1.151 56.990 58.100 0.068 0.000 1.073 200 Y CB 1.250 39.740 38.460 0.049 0.000 1.211 200 Y HN 0.035 nan 8.280 nan 0.000 0.433 201 L N 6.673 127.816 121.223 -0.134 0.000 2.470 201 L HA 0.801 5.142 4.340 0.003 0.000 0.268 201 L C -1.896 174.913 176.870 -0.102 0.000 0.964 201 L CA -0.648 54.174 54.840 -0.031 0.000 0.839 201 L CB 2.015 44.114 42.059 0.067 0.000 1.276 201 L HN 0.390 nan 8.230 nan 0.000 0.403 202 V N 4.256 124.112 119.914 -0.097 0.000 2.495 202 V HA 0.515 4.637 4.120 0.003 0.000 0.298 202 V C -0.577 175.343 176.094 -0.289 0.000 1.031 202 V CA -0.612 61.619 62.300 -0.115 0.000 0.871 202 V CB 1.639 33.476 31.823 0.023 0.000 0.988 202 V HN 0.658 nan 8.190 nan 0.000 0.432 203 H N 3.255 122.001 119.070 -0.540 0.000 2.504 203 H HA 0.684 5.242 4.556 0.003 0.000 0.322 203 H C -0.147 174.816 175.328 -0.607 0.000 1.055 203 H CA -0.200 55.423 56.048 -0.707 0.000 1.231 203 H CB 2.064 30.970 29.762 -1.427 0.000 1.417 203 H HN 0.782 nan 8.280 nan 0.000 0.472 204 S N 2.948 118.511 115.700 -0.228 0.000 2.625 204 S HA 0.613 5.085 4.470 0.003 0.000 0.271 204 S C -1.133 173.470 174.600 0.005 0.000 1.161 204 S CA -1.075 57.031 58.200 -0.156 0.000 0.820 204 S CB 3.314 66.513 63.200 -0.002 0.000 1.137 204 S HN 0.469 nan 8.310 nan 0.000 0.470 205 K N 1.381 121.827 120.400 0.077 0.000 2.588 205 K HA 0.504 4.826 4.320 0.003 0.000 0.250 205 K C -0.469 176.343 176.600 0.353 0.000 0.972 205 K CA -0.009 56.370 56.287 0.154 0.000 0.821 205 K CB 1.665 34.189 32.500 0.040 0.000 1.249 205 K HN 1.026 nan 8.250 nan 0.000 0.442 206 T N -0.069 114.721 114.554 0.394 0.000 2.849 206 T HA 0.801 5.153 4.350 0.003 0.000 0.284 206 T C 0.472 175.380 174.700 0.347 0.000 1.004 206 T CA -0.353 62.013 62.100 0.443 0.000 1.021 206 T CB 1.442 70.481 68.868 0.284 0.000 1.013 206 T HN 0.571 nan 8.240 nan 0.000 0.527 207 G N 0.002 109.074 108.800 0.454 0.000 2.696 207 G HA2 0.606 4.567 3.960 0.003 0.000 0.295 207 G HA3 0.606 4.567 3.960 0.003 0.000 0.295 207 G C -2.097 173.165 174.900 0.604 0.000 1.398 207 G CA -0.825 44.546 45.100 0.452 0.000 0.920 207 G HN 0.788 nan 8.290 nan 0.000 0.492 208 F N 1.299 121.440 119.950 0.318 0.000 2.639 208 F HA 0.472 5.000 4.527 0.003 0.000 0.326 208 F C 0.681 176.614 175.800 0.222 0.000 1.150 208 F CA -0.854 57.299 58.000 0.255 0.000 1.057 208 F CB 1.839 40.949 39.000 0.183 0.000 1.300 208 F HN 0.575 nan 8.300 nan 0.000 0.486 209 S N 3.008 118.675 115.700 -0.054 0.000 2.503 209 S HA 0.646 5.118 4.470 0.003 0.000 0.217 209 S C 0.702 175.013 174.600 -0.482 0.000 0.999 209 S CA 0.309 58.411 58.200 -0.162 0.000 0.914 209 S CB -0.154 63.066 63.200 0.032 0.000 0.782 209 S HN 2.046 nan 8.310 nan 0.000 0.520 210 G N 0.188 108.332 108.800 -1.092 0.000 2.402 210 G HA2 0.147 4.109 3.960 0.003 0.000 0.666 210 G HA3 0.147 4.109 3.960 0.003 0.000 0.666 210 G C -1.055 173.719 174.900 -0.210 0.000 1.402 210 G CA -0.652 43.961 45.100 -0.813 0.000 0.920 210 G HN 0.543 nan 8.290 nan 0.000 0.651 211 V N 1.778 121.735 119.914 0.072 0.000 2.479 211 V HA 0.534 4.656 4.120 0.003 0.000 0.281 211 V C 1.491 177.632 176.094 0.078 0.000 1.031 211 V CA 1.312 63.718 62.300 0.176 0.000 1.038 211 V CB 0.587 32.525 31.823 0.191 0.000 0.981 211 V HN 1.415 nan 8.190 nan 0.000 0.478 212 G N 4.149 112.995 108.800 0.078 0.000 2.890 212 G HA2 0.721 4.682 3.960 0.003 0.000 0.189 212 G HA3 0.721 4.682 3.960 0.003 0.000 0.189 212 G C -0.006 174.924 174.900 0.049 0.000 1.342 212 G CA 0.191 45.322 45.100 0.051 0.000 1.026 212 G HN 0.740 nan 8.290 nan 0.000 0.579 213 T N -4.665 109.913 114.554 0.040 0.000 2.919 213 T HA 0.614 4.966 4.350 0.003 0.000 0.282 213 T C 1.474 176.195 174.700 0.034 0.000 1.020 213 T CA 0.796 62.916 62.100 0.035 0.000 0.994 213 T CB 0.974 69.859 68.868 0.027 0.000 1.180 213 T HN 0.717 nan 8.240 nan 0.000 0.566 214 E N 0.622 120.840 120.200 0.029 0.000 2.070 214 E HA -0.146 4.206 4.350 0.003 0.000 0.197 214 E C 2.216 178.832 176.600 0.027 0.000 1.004 214 E CA 2.214 58.630 56.400 0.028 0.000 0.805 214 E CB -1.292 28.421 29.700 0.023 0.000 0.744 214 E HN 0.891 nan 8.360 nan 0.000 0.451 215 S N -1.053 114.662 115.700 0.025 0.000 2.535 215 S HA 0.124 4.596 4.470 0.003 0.000 0.214 215 S C 0.577 175.193 174.600 0.027 0.000 0.980 215 S CA 0.054 58.268 58.200 0.024 0.000 0.907 215 S CB 0.256 63.468 63.200 0.019 0.000 0.790 215 S HN 0.356 nan 8.310 nan 0.000 0.510 216 N N 3.014 121.732 118.700 0.030 0.000 2.765 216 N HA 0.364 5.106 4.740 0.003 0.000 0.277 216 N C -3.107 172.429 175.510 0.042 0.000 1.750 216 N CA -1.123 51.948 53.050 0.034 0.000 0.827 216 N CB 1.508 40.011 38.487 0.027 0.000 1.200 216 N HN 0.360 nan 8.380 nan 0.000 0.494 217 P HA 0.158 nan 4.420 nan 0.000 0.274 217 P C 0.652 177.992 177.300 0.067 0.000 1.231 217 P CA 0.041 63.175 63.100 0.056 0.000 0.790 217 P CB 1.166 32.896 31.700 0.050 0.000 0.951 218 G N 0.286 109.133 108.800 0.079 0.000 2.588 218 G HA2 0.419 4.381 3.960 0.003 0.000 0.278 218 G HA3 0.419 4.381 3.960 0.003 0.000 0.278 218 G C -0.846 174.111 174.900 0.095 0.000 1.307 218 G CA -0.469 44.684 45.100 0.089 0.000 1.016 218 G HN 0.492 nan 8.290 nan 0.000 0.503 219 V N -0.659 119.327 119.914 0.120 0.000 2.628 219 V HA 0.804 4.926 4.120 0.003 0.000 0.306 219 V C -0.076 176.135 176.094 0.195 0.000 1.045 219 V CA -0.219 62.108 62.300 0.045 0.000 0.905 219 V CB 1.511 33.341 31.823 0.011 0.000 0.997 219 V HN 1.264 nan 8.190 nan 0.000 0.436 220 A N 5.257 128.124 122.820 0.078 0.000 2.401 220 A HA 0.939 5.261 4.320 0.003 0.000 0.310 220 A C -1.815 175.855 177.584 0.143 0.000 1.075 220 A CA -0.594 51.601 52.037 0.263 0.000 0.746 220 A CB 1.268 20.412 19.000 0.240 0.000 1.277 220 A HN 0.885 nan 8.150 nan 0.000 0.425 221 W N -0.420 121.091 121.300 0.353 0.000 2.950 221 W HA 0.668 5.330 4.660 0.003 0.000 0.340 221 W C -1.178 175.686 176.519 0.576 0.000 1.139 221 W CA -0.017 57.586 57.345 0.430 0.000 1.188 221 W CB 1.711 31.377 29.460 0.344 0.000 1.426 221 W HN 0.725 nan 8.180 nan 0.000 0.531 222 W N 3.536 125.286 121.300 0.749 0.000 3.211 222 W HA 0.636 5.298 4.660 0.003 0.000 0.335 222 W C -1.687 175.242 176.519 0.683 0.000 1.113 222 W CA -1.535 56.161 57.345 0.585 0.000 1.235 222 W CB 1.180 30.887 29.460 0.412 0.000 1.365 222 W HN 0.343 nan 8.180 nan 0.000 0.476 223 V N 4.163 124.177 119.914 0.168 0.000 2.888 223 V HA 1.075 5.197 4.120 0.003 0.000 0.309 223 V C -0.211 175.394 176.094 -0.814 0.000 1.114 223 V CA -0.087 62.062 62.300 -0.252 0.000 0.940 223 V CB 1.106 32.929 31.823 -0.001 0.000 1.021 223 V HN 1.277 nan 8.190 nan 0.000 0.426 224 G N 2.254 110.201 108.800 -1.421 0.000 2.392 224 G HA2 0.572 4.534 3.960 0.003 0.000 0.260 224 G HA3 0.572 4.534 3.960 0.003 0.000 0.260 224 G C -2.007 172.492 174.900 -0.667 0.000 1.226 224 G CA 0.049 44.566 45.100 -0.971 0.000 0.913 224 G HN 2.219 nan 8.290 nan 0.000 0.483 225 W N -0.648 120.445 121.300 -0.344 0.000 3.296 225 W HA 0.730 5.392 4.660 0.003 0.000 0.314 225 W C -1.414 175.071 176.519 -0.057 0.000 1.238 225 W CA -1.428 55.764 57.345 -0.256 0.000 1.193 225 W CB 1.208 30.308 29.460 -0.600 0.000 1.383 225 W HN 0.467 nan 8.180 nan 0.000 0.545 226 V N 2.722 122.737 119.914 0.168 0.000 2.398 226 V HA 0.318 4.440 4.120 0.003 0.000 0.286 226 V C -0.288 175.798 176.094 -0.014 0.000 1.026 226 V CA -0.826 61.480 62.300 0.010 0.000 0.868 226 V CB 1.237 33.071 31.823 0.018 0.000 0.982 226 V HN 0.623 nan 8.190 nan 0.000 0.443 227 E N 3.974 124.138 120.200 -0.061 0.000 2.081 227 E HA 0.364 4.715 4.350 0.003 0.000 0.276 227 E C -0.471 176.031 176.600 -0.163 0.000 0.950 227 E CA -0.446 55.931 56.400 -0.038 0.000 0.776 227 E CB 1.549 31.318 29.700 0.115 0.000 1.094 227 E HN 0.496 nan 8.360 nan 0.000 0.402 228 K N 4.379 124.748 120.400 -0.051 0.000 2.425 228 K HA 0.132 4.453 4.320 0.003 0.000 0.259 228 K C -0.306 176.362 176.600 0.114 0.000 0.978 228 K CA -0.079 56.251 56.287 0.071 0.000 0.883 228 K CB 0.574 33.216 32.500 0.237 0.000 1.110 228 K HN 0.580 nan 8.250 nan 0.000 0.436 229 E N 0.214 120.484 120.200 0.116 0.000 3.213 229 E HA -0.337 4.015 4.350 0.003 0.000 0.374 229 E C 0.208 176.844 176.600 0.059 0.000 1.500 229 E CA 2.257 58.711 56.400 0.089 0.000 1.497 229 E CB -1.052 28.704 29.700 0.094 0.000 1.692 229 E HN 0.788 nan 8.360 nan 0.000 0.494 230 T N -0.910 113.669 114.554 0.043 0.000 3.163 230 T HA 0.320 4.671 4.350 0.003 0.000 0.252 230 T C 0.091 174.782 174.700 -0.016 0.000 1.056 230 T CA 0.504 62.617 62.100 0.022 0.000 0.947 230 T CB 0.311 69.191 68.868 0.020 0.000 1.016 230 T HN 0.241 nan 8.240 nan 0.000 0.554 231 E N 0.830 121.007 120.200 -0.039 0.000 2.212 231 E HA 0.588 4.940 4.350 0.003 0.000 0.270 231 E C -1.278 175.160 176.600 -0.270 0.000 0.956 231 E CA -0.922 55.375 56.400 -0.172 0.000 0.825 231 E CB 2.010 31.585 29.700 -0.208 0.000 1.167 231 E HN 0.108 nan 8.360 nan 0.000 0.400 232 V N 4.881 124.507 119.914 -0.481 0.000 2.555 232 V HA 0.524 4.646 4.120 0.003 0.000 0.302 232 V C -1.649 173.922 176.094 -0.870 0.000 1.038 232 V CA -0.503 61.420 62.300 -0.628 0.000 0.887 232 V CB 0.871 32.156 31.823 -0.897 0.000 0.991 232 V HN 0.674 nan 8.190 nan 0.000 0.434 233 Y N 5.875 125.943 120.300 -0.386 0.000 2.328 233 Y HA 0.600 5.152 4.550 0.003 0.000 0.336 233 Y C -0.266 175.426 175.900 -0.345 0.000 0.960 233 Y CA -0.613 57.348 58.100 -0.231 0.000 1.134 233 Y CB 1.568 40.017 38.460 -0.017 0.000 1.166 233 Y HN 0.569 nan 8.280 nan 0.000 0.464 234 F N 4.747 124.773 119.950 0.127 0.000 2.394 234 F HA 0.513 5.041 4.527 0.003 0.000 0.340 234 F C -0.198 175.695 175.800 0.155 0.000 1.105 234 F CA -0.839 57.208 58.000 0.078 0.000 1.124 234 F CB 0.709 39.676 39.000 -0.055 0.000 1.145 234 F HN 0.351 nan 8.300 nan 0.000 0.505 235 F N 0.801 120.849 119.950 0.164 0.000 2.613 235 F HA 0.949 5.477 4.527 0.003 0.000 0.314 235 F C -1.295 174.550 175.800 0.074 0.000 1.075 235 F CA -1.730 56.271 58.000 0.001 0.000 0.945 235 F CB 1.446 40.441 39.000 -0.008 0.000 1.310 235 F HN 0.576 nan 8.300 nan 0.000 0.467 236 A N 2.445 125.421 122.820 0.261 0.000 2.488 236 A HA 0.717 5.039 4.320 0.003 0.000 0.295 236 A C -2.380 175.597 177.584 0.656 0.000 1.045 236 A CA -0.491 51.812 52.037 0.442 0.000 0.703 236 A CB 1.069 20.279 19.000 0.351 0.000 1.271 236 A HN 1.102 nan 8.150 nan 0.000 0.400 237 F N 2.865 123.224 119.950 0.681 0.000 2.577 237 F HA 0.792 5.320 4.527 0.003 0.000 0.318 237 F C -0.526 175.431 175.800 0.261 0.000 1.065 237 F CA -0.662 57.695 58.000 0.595 0.000 0.929 237 F CB 2.058 41.491 39.000 0.722 0.000 1.237 237 F HN 0.814 nan 8.300 nan 0.000 0.468 238 N N 4.278 122.554 118.700 -0.706 0.000 2.494 238 N HA 0.687 5.429 4.740 0.003 0.000 0.270 238 N C -1.747 173.118 175.510 -1.074 0.000 1.285 238 N CA -0.875 51.574 53.050 -1.001 0.000 0.812 238 N CB 1.955 39.477 38.487 -1.607 0.000 1.557 238 N HN 0.813 nan 8.380 nan 0.000 0.487 239 M N -1.511 117.657 119.600 -0.720 0.000 2.465 239 M HA 0.556 5.038 4.480 0.003 0.000 0.284 239 M C -1.994 174.130 176.300 -0.294 0.000 1.212 239 M CA -0.839 54.207 55.300 -0.424 0.000 0.910 239 M CB 2.110 34.643 32.600 -0.111 0.000 1.725 239 M HN 0.187 nan 8.290 nan 0.000 0.477 240 D N 2.731 123.012 120.400 -0.197 0.000 2.390 240 D HA 0.515 5.157 4.640 0.003 0.000 0.249 240 D C -1.019 175.281 176.300 0.000 0.000 1.144 240 D CA 0.281 54.231 54.000 -0.084 0.000 0.880 240 D CB 1.673 42.446 40.800 -0.046 0.000 1.182 240 D HN 0.689 nan 8.370 nan 0.000 0.451 241 I N 1.119 121.720 120.570 0.051 0.000 2.498 241 I HA 0.223 4.395 4.170 0.003 0.000 0.290 241 I C -0.893 175.283 176.117 0.099 0.000 1.032 241 I CA -0.581 60.774 61.300 0.092 0.000 1.073 241 I CB 1.558 39.650 38.000 0.154 0.000 1.251 241 I HN 0.202 nan 8.210 nan 0.000 0.426 242 D N 4.065 124.511 120.400 0.078 0.000 2.594 242 D HA 0.205 4.847 4.640 0.003 0.000 0.256 242 D C -0.640 175.697 176.300 0.061 0.000 1.393 242 D CA -0.244 53.797 54.000 0.069 0.000 0.797 242 D CB 0.081 40.911 40.800 0.050 0.000 1.110 242 D HN 0.285 nan 8.370 nan 0.000 0.495 243 N N 1.119 119.857 118.700 0.063 0.000 2.478 243 N HA 0.039 4.781 4.740 0.003 0.000 0.291 243 N C 0.318 175.852 175.510 0.039 0.000 1.090 243 N CA -0.236 52.841 53.050 0.045 0.000 0.911 243 N CB 2.358 40.860 38.487 0.025 0.000 1.546 243 N HN 0.110 nan 8.380 nan 0.000 0.500 244 E N 1.766 121.991 120.200 0.043 0.000 2.204 244 E HA -0.081 4.271 4.350 0.003 0.000 0.195 244 E C 0.286 176.866 176.600 -0.033 0.000 0.990 244 E CA 1.137 57.552 56.400 0.026 0.000 0.821 244 E CB 0.225 29.956 29.700 0.051 0.000 0.750 244 E HN 0.485 nan 8.360 nan 0.000 0.477 245 S N -0.057 115.628 115.700 -0.026 0.000 2.474 245 S HA -0.087 4.385 4.470 0.003 0.000 0.235 245 S C 1.904 176.467 174.600 -0.063 0.000 0.997 245 S CA 1.372 59.544 58.200 -0.046 0.000 0.949 245 S CB -0.030 63.150 63.200 -0.033 0.000 0.766 245 S HN 0.469 nan 8.310 nan 0.000 0.517 246 K N 0.972 121.341 120.400 -0.052 0.000 2.404 246 K HA 0.395 4.716 4.320 0.003 0.000 0.194 246 K C 1.473 178.024 176.600 -0.081 0.000 1.023 246 K CA -0.011 56.245 56.287 -0.051 0.000 1.094 246 K CB -0.688 31.806 32.500 -0.010 0.000 0.841 246 K HN 0.377 nan 8.250 nan 0.000 0.523 247 L N 0.212 121.352 121.223 -0.138 0.000 2.046 247 L HA -0.061 4.281 4.340 0.003 0.000 0.208 247 L C -0.827 175.919 176.870 -0.207 0.000 1.077 247 L CA 1.793 56.501 54.840 -0.221 0.000 0.747 247 L CB -0.462 41.371 42.059 -0.377 0.000 0.896 247 L HN 0.231 nan 8.230 nan 0.000 0.432 248 P HA -0.107 nan 4.420 nan 0.000 0.230 248 P C 1.807 178.944 177.300 -0.272 0.000 1.158 248 P CA 0.863 63.819 63.100 -0.240 0.000 0.769 248 P CB 0.015 31.590 31.700 -0.208 0.000 0.807 249 L N 0.163 121.257 121.223 -0.214 0.000 2.261 249 L HA -0.177 4.165 4.340 0.003 0.000 0.216 249 L C 2.719 179.374 176.870 -0.358 0.000 1.114 249 L CA 1.175 55.873 54.840 -0.236 0.000 0.777 249 L CB -0.890 41.101 42.059 -0.113 0.000 0.910 249 L HN 0.079 nan 8.230 nan 0.000 0.440 250 R N 1.230 121.571 120.500 -0.265 0.000 2.152 250 R HA -0.165 4.177 4.340 0.003 0.000 0.232 250 R C 1.559 177.502 176.300 -0.596 0.000 1.117 250 R CA 1.446 57.365 56.100 -0.302 0.000 0.981 250 R CB -0.182 30.152 30.300 0.056 0.000 0.870 250 R HN 0.406 nan 8.270 nan 0.000 0.451 251 K N 0.541 120.507 120.400 -0.722 0.000 2.313 251 K HA 0.057 4.379 4.320 0.003 0.000 0.197 251 K C 2.274 178.444 176.600 -0.717 0.000 1.061 251 K CA 0.871 56.524 56.287 -1.056 0.000 0.980 251 K CB 0.348 32.094 32.500 -1.256 0.000 0.888 251 K HN 0.285 nan 8.250 nan 0.000 0.502 252 S N 1.663 117.023 115.700 -0.566 0.000 2.362 252 S HA -0.065 4.406 4.470 0.003 0.000 0.221 252 S C 2.128 176.437 174.600 -0.485 0.000 1.032 252 S CA 0.513 58.446 58.200 -0.445 0.000 0.973 252 S CB -0.577 62.419 63.200 -0.340 0.000 0.849 252 S HN 0.126 nan 8.310 nan 0.000 0.465 253 I N 2.879 123.102 120.570 -0.578 0.000 2.113 253 I HA -0.142 4.030 4.170 0.003 0.000 0.242 253 I C -0.723 174.912 176.117 -0.803 0.000 1.064 253 I CA 1.645 62.537 61.300 -0.680 0.000 1.320 253 I CB -1.498 36.047 38.000 -0.758 0.000 1.028 253 I HN 0.298 nan 8.210 nan 0.000 0.406 254 P HA -0.084 nan 4.420 nan 0.000 0.217 254 P C 1.668 178.549 177.300 -0.699 0.000 1.151 254 P CA 1.480 63.921 63.100 -1.097 0.000 0.828 254 P CB -0.160 31.161 31.700 -0.633 0.000 0.788 255 T N -0.305 113.992 114.554 -0.428 0.000 2.777 255 T HA -0.124 4.228 4.350 0.003 0.000 0.266 255 T C 1.743 176.251 174.700 -0.320 0.000 1.040 255 T CA 1.376 63.303 62.100 -0.288 0.000 1.141 255 T CB -0.449 68.271 68.868 -0.247 0.000 0.868 255 T HN 0.161 nan 8.240 nan 0.000 0.444 256 K N 0.628 120.805 120.400 -0.372 0.000 2.002 256 K HA 0.009 4.331 4.320 0.003 0.000 0.209 256 K C 2.178 178.570 176.600 -0.346 0.000 1.048 256 K CA 1.225 57.318 56.287 -0.322 0.000 0.930 256 K CB -0.334 31.976 32.500 -0.317 0.000 0.714 256 K HN 0.306 nan 8.250 nan 0.000 0.438 257 I N 0.654 120.917 120.570 -0.512 0.000 2.151 257 I HA -0.358 3.813 4.170 0.003 0.000 0.243 257 I C 2.409 178.277 176.117 -0.414 0.000 1.080 257 I CA 1.472 62.407 61.300 -0.609 0.000 1.339 257 I CB -0.298 37.088 38.000 -1.024 0.000 1.039 257 I HN 0.246 nan 8.210 nan 0.000 0.409 258 M N -0.043 119.340 119.600 -0.361 0.000 2.175 258 M HA -0.196 4.286 4.480 0.003 0.000 0.264 258 M C 2.154 178.349 176.300 -0.176 0.000 1.063 258 M CA 1.742 56.904 55.300 -0.229 0.000 1.119 258 M CB -0.444 32.030 32.600 -0.210 0.000 1.377 258 M HN 0.196 nan 8.290 nan 0.000 0.415 259 E N 0.256 120.351 120.200 -0.175 0.000 2.058 259 E HA -0.190 4.161 4.350 0.003 0.000 0.194 259 E C 2.080 178.623 176.600 -0.095 0.000 0.997 259 E CA 1.900 58.223 56.400 -0.127 0.000 0.801 259 E CB -0.183 29.439 29.700 -0.130 0.000 0.746 259 E HN 0.501 nan 8.360 nan 0.000 0.450 260 S N 0.786 116.424 115.700 -0.103 0.000 2.423 260 S HA -0.110 4.361 4.470 0.003 0.000 0.231 260 S C 1.523 176.130 174.600 0.012 0.000 1.014 260 S CA 0.733 58.910 58.200 -0.038 0.000 0.965 260 S CB -0.033 63.155 63.200 -0.020 0.000 0.785 260 S HN 0.095 nan 8.310 nan 0.000 0.495 261 E N 0.871 121.067 120.200 -0.007 0.000 2.502 261 E HA 0.192 4.544 4.350 0.003 0.000 0.194 261 E C 1.463 178.060 176.600 -0.005 0.000 1.062 261 E CA 0.580 57.005 56.400 0.042 0.000 0.867 261 E CB -0.375 29.362 29.700 0.062 0.000 0.888 261 E HN 0.747 nan 8.360 nan 0.000 0.510 262 G N 1.257 110.038 108.800 -0.032 0.000 2.176 262 G HA2 -0.319 3.643 3.960 0.003 0.000 0.253 262 G HA3 -0.319 3.643 3.960 0.003 0.000 0.253 262 G C 1.065 175.932 174.900 -0.054 0.000 0.979 262 G CA 0.469 45.554 45.100 -0.025 0.000 0.641 262 G HN 0.368 nan 8.290 nan 0.000 0.530 263 I N 0.042 120.534 120.570 -0.131 0.000 2.353 263 I HA 0.185 4.357 4.170 0.003 0.000 0.248 263 I C 1.873 177.989 176.117 -0.002 0.000 1.119 263 I CA 0.845 62.053 61.300 -0.152 0.000 1.417 263 I CB -0.101 37.668 38.000 -0.384 0.000 1.078 263 I HN 0.260 nan 8.210 nan 0.000 0.421 264 I N 0.000 120.540 120.570 -0.050 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 264 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494