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 1e3u_1_C DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDXXXRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GIIGG 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 0.000 176.117 176.117 0.000 0.000 1.063 22 I CA 0.000 61.309 61.300 0.015 0.000 1.566 22 I CB 0.000 38.014 38.000 0.023 0.000 1.214 23 T N 2.019 116.567 114.554 -0.010 0.000 2.925 23 T HA 0.529 4.880 4.350 0.003 0.000 0.285 23 T C -0.441 174.213 174.700 -0.077 0.000 1.021 23 T CA -0.645 61.431 62.100 -0.039 0.000 1.042 23 T CB 2.023 70.865 68.868 -0.044 0.000 1.037 23 T HN 0.664 nan 8.240 nan 0.000 0.481 24 E N 1.195 121.339 120.200 -0.093 0.000 2.197 24 E HA 0.243 4.594 4.350 0.003 0.000 0.281 24 E C -0.774 175.692 176.600 -0.224 0.000 0.995 24 E CA -0.692 55.629 56.400 -0.132 0.000 0.808 24 E CB 0.581 30.231 29.700 -0.083 0.000 1.093 24 E HN 0.593 nan 8.360 nan 0.000 0.394 25 N N 3.119 121.586 118.700 -0.389 0.000 2.696 25 N HA 0.051 4.792 4.740 0.003 0.000 0.246 25 N C 0.152 175.408 175.510 -0.423 0.000 1.057 25 N CA -0.150 52.559 53.050 -0.568 0.000 0.867 25 N CB 1.070 38.846 38.487 -1.185 0.000 1.141 25 N HN 0.543 nan 8.380 nan 0.000 0.517 26 T N -1.476 112.961 114.554 -0.195 0.000 3.072 26 T HA -0.122 4.230 4.350 0.003 0.000 0.266 26 T C 1.756 176.462 174.700 0.009 0.000 1.127 26 T CA 1.096 63.159 62.100 -0.063 0.000 1.107 26 T CB -0.176 68.670 68.868 -0.037 0.000 0.910 26 T HN 0.341 nan 8.240 nan 0.000 0.513 27 S N -0.101 115.582 115.700 -0.028 0.000 2.474 27 S HA -0.077 4.395 4.470 0.003 0.000 0.235 27 S C 1.476 176.251 174.600 0.293 0.000 0.997 27 S CA 0.038 58.294 58.200 0.094 0.000 0.949 27 S CB -0.856 62.388 63.200 0.074 0.000 0.766 27 S HN 0.658 nan 8.310 nan 0.000 0.517 28 W N 2.499 123.891 121.300 0.153 0.000 2.595 28 W HA 0.247 4.908 4.660 0.002 0.000 0.257 28 W C 1.757 178.469 176.519 0.323 0.000 1.267 28 W CA -0.542 56.941 57.345 0.230 0.000 1.300 28 W CB -1.644 28.007 29.460 0.319 0.000 1.120 28 W HN 0.489 nan 8.180 nan 0.000 0.618 29 N N 1.034 119.998 118.700 0.439 0.000 2.205 29 N HA -0.213 4.529 4.740 0.003 0.000 0.186 29 N C 1.840 177.563 175.510 0.356 0.000 1.015 29 N CA 1.826 55.099 53.050 0.372 0.000 0.862 29 N CB -0.258 38.327 38.487 0.163 0.000 0.986 29 N HN 0.253 nan 8.380 nan 0.000 0.429 30 K N 1.083 121.634 120.400 0.253 0.000 2.211 30 K HA -0.120 4.201 4.320 0.003 0.000 0.204 30 K C 1.160 177.843 176.600 0.139 0.000 1.047 30 K CA 1.134 57.522 56.287 0.169 0.000 0.935 30 K CB 0.048 32.621 32.500 0.122 0.000 0.728 30 K HN 0.131 nan 8.250 nan 0.000 0.452 31 E N 0.452 120.735 120.200 0.138 0.000 2.204 31 E HA -0.107 4.245 4.350 0.003 0.000 0.194 31 E C 1.771 178.297 176.600 -0.122 0.000 0.989 31 E CA 1.008 57.379 56.400 -0.050 0.000 0.824 31 E CB -0.191 29.395 29.700 -0.189 0.000 0.756 31 E HN 0.428 nan 8.360 nan 0.000 0.477 32 F N 1.201 121.197 119.950 0.078 0.000 2.179 32 F HA -0.101 4.427 4.527 0.003 0.000 0.292 32 F C 2.773 178.604 175.800 0.051 0.000 1.089 32 F CA 1.132 59.181 58.000 0.081 0.000 1.295 32 F CB -0.651 38.411 39.000 0.103 0.000 1.041 32 F HN -0.029 nan 8.300 nan 0.000 0.487 33 S N 0.508 116.357 115.700 0.249 0.000 2.402 33 S HA -0.137 4.335 4.470 0.003 0.000 0.229 33 S C 2.204 176.855 174.600 0.084 0.000 1.021 33 S CA 0.756 59.041 58.200 0.141 0.000 0.974 33 S CB -0.970 62.300 63.200 0.116 0.000 0.800 33 S HN 0.240 nan 8.310 nan 0.000 0.484 34 A N 1.873 124.730 122.820 0.062 0.000 1.978 34 A HA -0.075 4.247 4.320 0.003 0.000 0.220 34 A C 2.034 179.622 177.584 0.006 0.000 1.170 34 A CA 1.485 53.535 52.037 0.021 0.000 0.636 34 A CB -0.369 18.629 19.000 -0.004 0.000 0.810 34 A HN 0.543 nan 8.150 nan 0.000 0.448 35 E N -1.349 118.855 120.200 0.008 0.000 2.476 35 E HA 0.375 4.727 4.350 0.003 0.000 0.196 35 E C 0.647 177.265 176.600 0.029 0.000 1.029 35 E CA 0.526 56.925 56.400 -0.002 0.000 0.896 35 E CB -0.111 29.569 29.700 -0.033 0.000 1.012 35 E HN 0.808 nan 8.360 nan 0.000 0.475 36 A N 0.811 123.662 122.820 0.051 0.000 2.791 36 A HA -0.181 4.141 4.320 0.003 0.000 0.292 36 A C 0.573 178.201 177.584 0.074 0.000 1.487 36 A CA 0.851 52.923 52.037 0.058 0.000 0.760 36 A CB -2.506 16.515 19.000 0.036 0.000 1.031 36 A HN 0.253 nan 8.150 nan 0.000 0.503 37 V N -2.728 117.256 119.914 0.118 0.000 2.815 37 V HA 0.843 4.964 4.120 0.003 0.000 0.314 37 V C -0.192 176.006 176.094 0.172 0.000 1.064 37 V CA -1.465 60.919 62.300 0.139 0.000 0.952 37 V CB 2.097 34.019 31.823 0.165 0.000 1.020 37 V HN 0.397 nan 8.190 nan 0.000 0.439 38 N N 2.289 121.046 118.700 0.094 0.000 2.425 38 N HA 0.796 5.537 4.740 0.003 0.000 0.268 38 N C 0.078 175.565 175.510 -0.038 0.000 0.991 38 N CA 0.379 53.440 53.050 0.019 0.000 0.931 38 N CB 1.838 40.317 38.487 -0.014 0.000 1.130 38 N HN 1.286 nan 8.380 nan 0.000 0.493 39 G N -0.514 108.190 108.800 -0.161 0.000 2.554 39 G HA2 0.524 4.486 3.960 0.003 0.000 0.306 39 G HA3 0.524 4.486 3.960 0.003 0.000 0.306 39 G C -1.813 172.765 174.900 -0.536 0.000 1.320 39 G CA -0.349 44.576 45.100 -0.293 0.000 0.800 39 G HN 0.377 nan 8.290 nan 0.000 0.481 40 V N -0.404 119.272 119.914 -0.396 0.000 2.888 40 V HA 0.805 4.927 4.120 0.003 0.000 0.309 40 V C -1.967 174.265 176.094 0.229 0.000 1.114 40 V CA -0.883 61.321 62.300 -0.161 0.000 0.940 40 V CB 1.866 33.633 31.823 -0.093 0.000 1.021 40 V HN 0.924 nan 8.190 nan 0.000 0.426 41 F N 5.766 125.935 119.950 0.365 0.000 2.507 41 F HA 0.804 5.333 4.527 0.003 0.000 0.325 41 F C -0.699 175.379 175.800 0.463 0.000 1.116 41 F CA -0.804 57.508 58.000 0.519 0.000 0.930 41 F CB 2.039 41.403 39.000 0.606 0.000 1.146 41 F HN 0.321 nan 8.300 nan 0.000 0.447 42 V N 7.123 127.009 119.914 -0.047 0.000 2.448 42 V HA 0.544 4.666 4.120 0.003 0.000 0.295 42 V C -1.180 174.714 176.094 -0.333 0.000 1.025 42 V CA -0.742 61.524 62.300 -0.057 0.000 0.859 42 V CB 1.548 33.423 31.823 0.085 0.000 0.988 42 V HN 0.632 nan 8.190 nan 0.000 0.431 43 L N 6.168 127.315 121.223 -0.126 0.000 2.409 43 L HA 0.782 5.124 4.340 0.003 0.000 0.272 43 L C -0.868 176.111 176.870 0.181 0.000 0.980 43 L CA 0.131 54.946 54.840 -0.042 0.000 0.826 43 L CB 1.553 43.584 42.059 -0.048 0.000 1.268 43 L HN 0.772 nan 8.230 nan 0.000 0.407 44 c N 4.001 122.742 118.600 0.236 0.000 2.396 44 c HA 0.516 5.088 4.570 0.003 0.000 0.321 44 c C -0.182 174.057 174.090 0.248 0.000 1.233 44 c CA -1.141 55.331 56.329 0.237 0.000 1.440 44 c CB 1.236 43.879 42.510 0.222 0.000 2.110 44 c HN 0.830 nan 8.230 nan 0.000 0.473 45 K N 2.298 122.808 120.400 0.183 0.000 2.248 45 K HA 0.437 4.759 4.320 0.003 0.000 0.281 45 K C 0.692 177.248 176.600 -0.074 0.000 1.054 45 K CA 0.247 56.525 56.287 -0.016 0.000 0.903 45 K CB 0.455 33.003 32.500 0.080 0.000 1.077 45 K HN 0.912 nan 8.250 nan 0.000 0.474 46 S N 0.938 116.517 115.700 -0.202 0.000 1.539 46 S HA -0.253 4.219 4.470 0.003 0.000 0.239 46 S C -0.055 174.597 174.600 0.086 0.000 0.755 46 S CA 1.681 59.819 58.200 -0.103 0.000 1.322 46 S CB -1.472 61.687 63.200 -0.070 0.000 1.628 46 S HN 0.959 nan 8.310 nan 0.000 0.515 47 S N -0.134 115.632 115.700 0.110 0.000 2.688 47 S HA 0.679 5.151 4.470 0.003 0.000 0.275 47 S C 0.445 175.061 174.600 0.027 0.000 1.175 47 S CA 0.313 58.551 58.200 0.063 0.000 0.818 47 S CB 1.445 64.640 63.200 -0.008 0.000 1.157 47 S HN 0.997 nan 8.310 nan 0.000 0.482 48 S N -0.321 115.324 115.700 -0.091 0.000 2.607 48 S HA 0.152 4.624 4.470 0.003 0.000 0.224 48 S C 0.822 175.408 174.600 -0.023 0.000 0.969 48 S CA -0.021 58.139 58.200 -0.067 0.000 0.927 48 S CB -0.648 62.469 63.200 -0.137 0.000 0.772 48 S HN 0.679 nan 8.310 nan 0.000 0.533 49 K N 1.098 121.490 120.400 -0.014 0.000 2.426 49 K HA 0.221 4.543 4.320 0.003 0.000 0.193 49 K C -0.089 176.521 176.600 0.017 0.000 1.028 49 K CA 0.199 56.485 56.287 -0.001 0.000 1.047 49 K CB 0.290 32.785 32.500 -0.007 0.000 0.821 49 K HN 0.204 nan 8.250 nan 0.000 0.513 50 S N 1.082 116.802 115.700 0.034 0.000 2.062 50 S HA 0.225 4.696 4.470 0.003 0.000 0.163 50 S C -0.704 173.946 174.600 0.083 0.000 1.612 50 S CA -0.730 57.501 58.200 0.052 0.000 1.251 50 S CB 0.297 63.529 63.200 0.053 0.000 1.174 50 S HN 0.160 nan 8.310 nan 0.000 0.428 51 c N 2.069 120.713 118.600 0.073 0.000 2.397 51 c HA 0.975 5.547 4.570 0.003 0.000 0.343 51 c C 0.728 174.871 174.090 0.087 0.000 1.188 51 c CA -0.585 55.802 56.329 0.097 0.000 1.992 51 c CB 0.762 43.319 42.510 0.078 0.000 2.358 51 c HN 0.757 nan 8.230 nan 0.000 0.518 52 A N 1.238 124.136 122.820 0.130 0.000 2.454 52 A HA 0.914 5.235 4.320 0.003 0.000 0.302 52 A C -0.582 177.088 177.584 0.143 0.000 1.079 52 A CA -0.311 51.765 52.037 0.065 0.000 0.731 52 A CB 1.804 20.809 19.000 0.009 0.000 1.299 52 A HN 0.852 nan 8.150 nan 0.000 0.413 53 T N -0.323 114.241 114.554 0.016 0.000 2.894 53 T HA 0.340 4.692 4.350 0.003 0.000 0.309 53 T C 0.693 175.425 174.700 0.053 0.000 1.208 53 T CA -0.063 62.148 62.100 0.186 0.000 1.016 53 T CB 1.049 70.000 68.868 0.138 0.000 1.192 53 T HN 0.834 nan 8.240 nan 0.000 0.491 54 N N 2.063 120.947 118.700 0.307 0.000 2.396 54 N HA -0.026 4.716 4.740 0.003 0.000 0.180 54 N C -0.148 175.369 175.510 0.012 0.000 1.028 54 N CA 0.737 53.888 53.050 0.168 0.000 0.893 54 N CB 0.168 38.863 38.487 0.346 0.000 0.967 54 N HN 0.620 nan 8.380 nan 0.000 0.440 55 D N -0.227 120.178 120.400 0.007 0.000 2.375 55 D HA 0.217 4.859 4.640 0.003 0.000 0.241 55 D C 0.809 177.107 176.300 -0.003 0.000 1.361 55 D CA -0.445 53.537 54.000 -0.030 0.000 0.995 55 D CB 0.950 41.700 40.800 -0.083 0.000 1.312 55 D HN -0.090 nan 8.370 nan 0.000 0.576 56 L N 2.264 123.483 121.223 -0.006 0.000 2.046 56 L HA -0.117 4.225 4.340 0.003 0.000 0.208 56 L C 2.504 179.380 176.870 0.010 0.000 1.077 56 L CA 1.637 56.480 54.840 0.005 0.000 0.747 56 L CB -0.247 41.809 42.059 -0.005 0.000 0.896 56 L HN 0.471 nan 8.230 nan 0.000 0.432 57 A N 0.080 122.900 122.820 0.002 0.000 1.858 57 A HA -0.261 4.060 4.320 0.003 0.000 0.216 57 A C 2.420 180.015 177.584 0.019 0.000 1.190 57 A CA 1.944 53.984 52.037 0.005 0.000 0.617 57 A CB -0.574 18.424 19.000 -0.003 0.000 0.827 57 A HN 0.347 nan 8.150 nan 0.000 0.443 58 R N -0.524 119.988 120.500 0.020 0.000 2.115 58 R HA 0.006 4.348 4.340 0.003 0.000 0.226 58 R C 2.207 178.561 176.300 0.090 0.000 1.100 58 R CA 1.175 57.309 56.100 0.057 0.000 0.980 58 R CB -0.379 29.926 30.300 0.009 0.000 0.875 58 R HN 0.437 nan 8.270 nan 0.000 0.445 59 A N -0.226 122.634 122.820 0.067 0.000 1.978 59 A HA -0.129 4.193 4.320 0.003 0.000 0.220 59 A C 1.931 179.579 177.584 0.107 0.000 1.170 59 A CA 1.985 54.079 52.037 0.095 0.000 0.636 59 A CB -0.243 18.806 19.000 0.081 0.000 0.810 59 A HN 0.372 nan 8.150 nan 0.000 0.448 60 S N -0.892 114.852 115.700 0.074 0.000 2.540 60 S HA 0.146 4.618 4.470 0.003 0.000 0.218 60 S C 0.594 175.217 174.600 0.038 0.000 0.977 60 S CA -0.246 57.988 58.200 0.058 0.000 0.918 60 S CB 0.127 63.346 63.200 0.031 0.000 0.806 60 S HN 0.520 nan 8.310 nan 0.000 0.496 61 K N 2.147 122.569 120.400 0.036 0.000 2.295 61 K HA 0.179 4.501 4.320 0.003 0.000 0.270 61 K C -0.167 176.348 176.600 -0.140 0.000 1.011 61 K CA 0.323 56.560 56.287 -0.084 0.000 0.953 61 K CB 0.494 32.916 32.500 -0.129 0.000 0.956 61 K HN 0.277 nan 8.250 nan 0.000 0.477 62 E N 2.079 122.110 120.200 -0.281 0.000 2.151 62 E HA 0.223 4.574 4.350 0.003 0.000 0.275 62 E C -1.210 175.194 176.600 -0.327 0.000 0.936 62 E CA -0.496 55.819 56.400 -0.142 0.000 0.777 62 E CB 0.993 30.662 29.700 -0.051 0.000 1.108 62 E HN 0.328 nan 8.360 nan 0.000 0.401 63 Y N 0.837 121.276 120.300 0.233 0.000 2.562 63 Y HA 0.302 4.854 4.550 0.003 0.000 0.343 63 Y C 0.245 176.370 175.900 0.375 0.000 1.025 63 Y CA -1.122 57.130 58.100 0.253 0.000 1.082 63 Y CB 1.070 39.624 38.460 0.156 0.000 1.264 63 Y HN 0.349 nan 8.280 nan 0.000 0.478 64 L N 4.800 126.298 121.223 0.458 0.000 2.640 64 L HA -0.065 4.277 4.340 0.003 0.000 0.280 64 L C -1.344 175.879 176.870 0.589 0.000 1.229 64 L CA -0.688 54.393 54.840 0.402 0.000 0.919 64 L CB 0.428 42.663 42.059 0.293 0.000 1.168 64 L HN 0.531 nan 8.230 nan 0.000 0.496 65 P HA -0.122 nan 4.420 nan 0.000 0.222 65 P C 0.883 178.305 177.300 0.203 0.000 1.153 65 P CA 1.237 64.436 63.100 0.164 0.000 0.798 65 P CB 0.195 32.043 31.700 0.245 0.000 0.796 66 A N 0.762 123.783 122.820 0.335 0.000 5.481 66 A HA -0.299 4.023 4.320 0.003 0.000 0.318 66 A C 1.847 179.574 177.584 0.237 0.000 1.837 66 A CA 2.750 54.994 52.037 0.344 0.000 0.717 66 A CB -2.409 16.798 19.000 0.345 0.000 1.349 66 A HN 0.344 nan 8.150 nan 0.000 0.388 67 S N -0.091 115.718 115.700 0.181 0.000 2.555 67 S HA 0.021 4.493 4.470 0.003 0.000 0.230 67 S C 1.592 176.170 174.600 -0.037 0.000 0.978 67 S CA 1.916 60.136 58.200 0.034 0.000 0.934 67 S CB -1.020 62.225 63.200 0.075 0.000 0.766 67 S HN 1.978 nan 8.310 nan 0.000 0.533 68 T N -1.070 113.472 114.554 -0.020 0.000 3.007 68 T HA 0.002 4.354 4.350 0.003 0.000 0.270 68 T C 1.235 175.887 174.700 -0.080 0.000 1.107 68 T CA 0.355 62.397 62.100 -0.096 0.000 1.118 68 T CB -0.760 67.930 68.868 -0.298 0.000 0.889 68 T HN 0.316 nan 8.240 nan 0.000 0.506 69 F N 2.306 122.119 119.950 -0.228 0.000 2.451 69 F HA 0.191 4.720 4.527 0.003 0.000 0.299 69 F C 2.025 177.556 175.800 -0.449 0.000 1.101 69 F CA 0.357 58.149 58.000 -0.345 0.000 1.436 69 F CB -0.254 38.472 39.000 -0.458 0.000 1.074 69 F HN 0.113 nan 8.300 nan 0.000 0.553 70 K N 0.212 120.322 120.400 -0.484 0.000 2.152 70 K HA -0.194 4.128 4.320 0.003 0.000 0.206 70 K C 1.980 178.388 176.600 -0.320 0.000 1.048 70 K CA 1.767 57.721 56.287 -0.554 0.000 0.933 70 K CB -0.266 31.794 32.500 -0.734 0.000 0.721 70 K HN 0.356 nan 8.250 nan 0.000 0.447 71 I N 1.504 121.927 120.570 -0.245 0.000 2.076 71 I HA -0.226 3.946 4.170 0.003 0.000 0.237 71 I C -0.747 175.283 176.117 -0.145 0.000 1.059 71 I CA 1.272 62.515 61.300 -0.096 0.000 1.317 71 I CB -1.487 36.567 38.000 0.090 0.000 1.037 71 I HN 0.096 nan 8.210 nan 0.000 0.398 72 P HA -0.172 nan 4.420 nan 0.000 0.217 72 P C 1.148 178.189 177.300 -0.433 0.000 1.150 72 P CA 1.789 64.680 63.100 -0.347 0.000 0.832 72 P CB -0.382 30.815 31.700 -0.839 0.000 0.787 73 N N -0.176 118.058 118.700 -0.777 0.000 2.120 73 N HA -0.133 4.609 4.740 0.003 0.000 0.188 73 N C 1.843 177.255 175.510 -0.165 0.000 1.024 73 N CA 1.042 53.815 53.050 -0.462 0.000 0.852 73 N CB -0.187 38.015 38.487 -0.475 0.000 1.003 73 N HN -0.020 nan 8.380 nan 0.000 0.424 74 A N 1.207 123.980 122.820 -0.079 0.000 1.898 74 A HA -0.085 4.237 4.320 0.003 0.000 0.216 74 A C 2.097 179.658 177.584 -0.038 0.000 1.181 74 A CA 0.880 52.916 52.037 -0.003 0.000 0.620 74 A CB -0.593 18.448 19.000 0.068 0.000 0.819 74 A HN 0.300 nan 8.150 nan 0.000 0.442 75 I N -0.278 120.265 120.570 -0.044 0.000 2.163 75 I HA -0.281 3.891 4.170 0.003 0.000 0.243 75 I C 2.291 178.363 176.117 -0.076 0.000 1.085 75 I CA 1.506 62.791 61.300 -0.025 0.000 1.347 75 I CB -0.374 37.629 38.000 0.005 0.000 1.044 75 I HN 0.299 nan 8.210 nan 0.000 0.408 76 I N 0.650 121.142 120.570 -0.130 0.000 2.252 76 I HA -0.187 3.985 4.170 0.003 0.000 0.245 76 I C 2.717 178.680 176.117 -0.258 0.000 1.102 76 I CA 1.461 62.536 61.300 -0.375 0.000 1.385 76 I CB -0.956 36.846 38.000 -0.329 0.000 1.064 76 I HN 0.262 nan 8.210 nan 0.000 0.414 77 G N 1.381 110.101 108.800 -0.133 0.000 2.476 77 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 77 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 77 G C 1.707 176.571 174.900 -0.060 0.000 1.164 77 G CA 0.802 45.856 45.100 -0.076 0.000 0.768 77 G HN 0.273 nan 8.290 nan 0.000 0.560 78 L N -0.069 121.120 121.223 -0.057 0.000 2.046 78 L HA -0.035 4.306 4.340 0.003 0.000 0.208 78 L C 2.982 179.824 176.870 -0.047 0.000 1.077 78 L CA 1.056 55.872 54.840 -0.039 0.000 0.747 78 L CB -0.319 41.723 42.059 -0.028 0.000 0.896 78 L HN 0.119 nan 8.230 nan 0.000 0.432 79 E N -0.113 120.032 120.200 -0.090 0.000 2.110 79 E HA -0.188 4.163 4.350 0.003 0.000 0.193 79 E C 2.206 178.797 176.600 -0.014 0.000 0.988 79 E CA 1.972 58.334 56.400 -0.063 0.000 0.804 79 E CB -0.277 29.313 29.700 -0.183 0.000 0.745 79 E HN 0.581 nan 8.360 nan 0.000 0.458 80 T N -3.461 111.058 114.554 -0.059 0.000 3.088 80 T HA 0.218 4.570 4.350 0.003 0.000 0.259 80 T C 1.515 176.226 174.700 0.018 0.000 1.122 80 T CA 0.906 63.017 62.100 0.018 0.000 1.095 80 T CB 0.372 69.248 68.868 0.013 0.000 0.930 80 T HN 0.247 nan 8.240 nan 0.000 0.508 81 G N 0.300 109.100 108.800 -0.000 0.000 2.175 81 G HA2 -0.304 3.657 3.960 0.003 0.000 0.244 81 G HA3 -0.304 3.657 3.960 0.003 0.000 0.244 81 G C 0.895 175.795 174.900 0.000 0.000 0.982 81 G CA 0.172 45.273 45.100 0.002 0.000 0.641 81 G HN 0.481 nan 8.290 nan 0.000 0.527 82 V N 0.715 120.630 119.914 0.002 0.000 2.343 82 V HA 0.053 4.175 4.120 0.003 0.000 0.247 82 V C 1.714 177.818 176.094 0.016 0.000 1.051 82 V CA 1.970 64.277 62.300 0.011 0.000 1.036 82 V CB -0.222 31.609 31.823 0.013 0.000 0.654 82 V HN 0.507 nan 8.190 nan 0.000 0.451 83 I N 0.395 120.972 120.570 0.012 0.000 2.315 83 I HA 0.162 4.334 4.170 0.003 0.000 0.291 83 I C 1.255 177.355 176.117 -0.029 0.000 1.006 83 I CA 0.047 61.353 61.300 0.010 0.000 1.265 83 I CB 1.265 39.299 38.000 0.057 0.000 1.387 83 I HN 0.032 nan 8.210 nan 0.000 0.475 84 K N 5.151 125.513 120.400 -0.063 0.000 2.001 84 K HA -0.127 4.195 4.320 0.003 0.000 0.208 84 K C 0.362 176.932 176.600 -0.050 0.000 1.048 84 K CA 1.586 57.841 56.287 -0.053 0.000 0.932 84 K CB 0.227 32.688 32.500 -0.064 0.000 0.715 84 K HN 0.903 nan 8.250 nan 0.000 0.437 85 N N -2.572 116.086 118.700 -0.070 0.000 3.441 85 N HA -0.085 4.657 4.740 0.003 0.000 0.313 85 N C -0.106 175.333 175.510 -0.118 0.000 1.526 85 N CA -0.354 52.649 53.050 -0.080 0.000 0.871 85 N CB 0.313 38.759 38.487 -0.068 0.000 1.779 85 N HN 0.037 nan 8.380 nan 0.000 0.529 86 E N -1.611 118.466 120.200 -0.205 0.000 2.204 86 E HA -0.161 4.191 4.350 0.003 0.000 0.195 86 E C 0.121 176.540 176.600 -0.302 0.000 0.990 86 E CA 1.171 57.403 56.400 -0.279 0.000 0.821 86 E CB -0.431 29.022 29.700 -0.411 0.000 0.750 86 E HN 0.519 nan 8.360 nan 0.000 0.477 87 H N 0.485 119.535 119.070 -0.032 0.000 2.517 87 H HA 0.155 4.713 4.556 0.003 0.000 0.282 87 H C 0.132 175.404 175.328 -0.092 0.000 1.023 87 H CA -0.129 55.893 56.048 -0.042 0.000 1.169 87 H CB -0.075 29.668 29.762 -0.031 0.000 1.454 87 H HN 0.281 nan 8.280 nan 0.000 0.556 88 Q N 1.473 121.222 119.800 -0.084 0.000 2.300 88 Q HA 0.159 4.501 4.340 0.003 0.000 0.280 88 Q C -0.670 175.134 176.000 -0.327 0.000 1.033 88 Q CA -0.053 55.601 55.803 -0.247 0.000 0.903 88 Q CB 0.711 29.202 28.738 -0.413 0.000 1.195 88 Q HN -0.000 nan 8.270 nan 0.000 0.386 89 V N 5.710 125.452 119.914 -0.286 0.000 2.394 89 V HA 0.267 4.389 4.120 0.003 0.000 0.282 89 V C -0.652 175.259 176.094 -0.305 0.000 1.031 89 V CA -0.482 61.699 62.300 -0.199 0.000 0.881 89 V CB 0.807 32.601 31.823 -0.047 0.000 0.982 89 V HN 0.637 nan 8.190 nan 0.000 0.451 90 F N 4.200 124.166 119.950 0.027 0.000 2.405 90 F HA 0.411 4.939 4.527 0.003 0.000 0.358 90 F C 0.819 176.664 175.800 0.074 0.000 1.151 90 F CA -0.427 57.588 58.000 0.025 0.000 1.161 90 F CB 0.374 39.371 39.000 -0.006 0.000 1.245 90 F HN 0.318 nan 8.300 nan 0.000 0.545 91 K N 2.649 123.164 120.400 0.192 0.000 2.205 91 K HA 0.124 4.445 4.320 0.003 0.000 0.279 91 K C -0.692 176.062 176.600 0.257 0.000 1.027 91 K CA -0.786 55.615 56.287 0.189 0.000 0.932 91 K CB 1.097 33.657 32.500 0.100 0.000 1.032 91 K HN 0.591 nan 8.250 nan 0.000 0.466 92 W N 5.227 126.584 121.300 0.095 0.000 2.266 92 W HA 0.022 4.683 4.660 0.003 0.000 0.317 92 W C -0.233 176.328 176.519 0.070 0.000 1.310 92 W CA -0.426 56.974 57.345 0.092 0.000 1.207 92 W CB 0.187 29.708 29.460 0.101 0.000 1.199 92 W HN 0.657 nan 8.180 nan 0.000 0.544 98 A N 2.328 125.152 122.820 0.007 0.000 2.345 98 A HA 0.299 4.621 4.320 0.003 0.000 0.225 98 A C 0.172 177.567 177.584 -0.314 0.000 1.243 98 A CA 0.440 52.412 52.037 -0.108 0.000 0.875 98 A CB 0.210 19.181 19.000 -0.047 0.000 0.929 98 A HN 0.337 nan 8.150 nan 0.000 0.502 99 M N -0.604 118.651 119.600 -0.574 0.000 2.364 99 M HA 0.337 4.819 4.480 0.003 0.000 0.334 99 M C 1.244 177.250 176.300 -0.490 0.000 1.107 99 M CA -0.127 54.728 55.300 -0.743 0.000 0.988 99 M CB 1.275 32.921 32.600 -1.590 0.000 1.673 99 M HN 0.185 nan 8.290 nan 0.000 0.441 100 K N 2.021 122.211 120.400 -0.351 0.000 2.057 100 K HA -0.073 4.248 4.320 0.003 0.000 0.207 100 K C 2.022 178.458 176.600 -0.273 0.000 1.049 100 K CA 2.322 58.445 56.287 -0.275 0.000 0.931 100 K CB -1.601 30.782 32.500 -0.195 0.000 0.714 100 K HN 0.811 nan 8.250 nan 0.000 0.440 101 Q N -0.203 119.435 119.800 -0.270 0.000 2.165 101 Q HA -0.251 4.091 4.340 0.003 0.000 0.215 101 Q C 1.916 177.930 176.000 0.023 0.000 1.010 101 Q CA 2.390 58.105 55.803 -0.146 0.000 0.896 101 Q CB -1.389 27.231 28.738 -0.196 0.000 0.956 101 Q HN 0.949 nan 8.270 nan 0.000 0.413 102 W N 0.285 121.510 121.300 -0.125 0.000 3.345 102 W HA 0.323 4.985 4.660 0.003 0.000 0.282 102 W C 0.660 176.974 176.519 -0.342 0.000 1.302 102 W CA 0.050 57.328 57.345 -0.112 0.000 1.724 102 W CB -0.055 29.396 29.460 -0.015 0.000 1.104 102 W HN 0.620 nan 8.180 nan 0.000 0.694 103 E N 0.883 120.790 120.200 -0.488 0.000 2.585 103 E HA 0.094 4.445 4.350 0.003 0.000 0.206 103 E C 0.618 176.730 176.600 -0.815 0.000 1.007 103 E CA -0.115 55.392 56.400 -1.489 0.000 1.028 103 E CB 0.342 29.068 29.700 -1.623 0.000 1.087 103 E HN 0.204 nan 8.360 nan 0.000 0.455 104 R N -0.018 120.340 120.500 -0.235 0.000 2.854 104 R HA 0.443 4.784 4.340 0.003 0.000 0.271 104 R C -0.934 175.456 176.300 0.151 0.000 0.996 104 R CA -0.917 55.176 56.100 -0.011 0.000 0.961 104 R CB 1.111 31.404 30.300 -0.010 0.000 1.182 104 R HN -0.262 nan 8.270 nan 0.000 0.479 105 D N 1.701 122.207 120.400 0.176 0.000 2.350 105 D HA 0.335 4.977 4.640 0.003 0.000 0.249 105 D C -0.345 176.055 176.300 0.168 0.000 1.119 105 D CA 0.063 54.178 54.000 0.192 0.000 0.886 105 D CB 1.030 41.925 40.800 0.158 0.000 1.195 105 D HN 0.313 nan 8.370 nan 0.000 0.437 106 L N 1.164 122.514 121.223 0.212 0.000 2.401 106 L HA 0.371 4.713 4.340 0.003 0.000 0.266 106 L C 0.826 177.855 176.870 0.264 0.000 0.991 106 L CA -0.916 54.056 54.840 0.220 0.000 0.818 106 L CB 2.193 44.388 42.059 0.227 0.000 1.321 106 L HN 0.396 nan 8.230 nan 0.000 0.413 107 T N -1.369 113.308 114.554 0.204 0.000 2.732 107 T HA 0.160 4.512 4.350 0.003 0.000 0.287 107 T C 0.913 175.800 174.700 0.311 0.000 0.993 107 T CA -0.479 61.739 62.100 0.197 0.000 0.966 107 T CB 0.903 69.854 68.868 0.138 0.000 1.047 107 T HN 0.469 nan 8.240 nan 0.000 0.527 108 L N 0.357 121.749 121.223 0.282 0.000 2.017 108 L HA 0.077 4.418 4.340 0.003 0.000 0.208 108 L C 2.927 179.925 176.870 0.214 0.000 1.073 108 L CA 1.842 56.889 54.840 0.345 0.000 0.745 108 L CB -1.039 41.160 42.059 0.232 0.000 0.894 108 L HN 0.848 nan 8.230 nan 0.000 0.432 109 R N -0.631 119.958 120.500 0.148 0.000 2.083 109 R HA -0.156 4.185 4.340 0.003 0.000 0.237 109 R C 2.170 178.542 176.300 0.119 0.000 1.137 109 R CA 1.617 57.785 56.100 0.113 0.000 0.951 109 R CB -0.907 29.442 30.300 0.082 0.000 0.851 109 R HN 0.556 nan 8.270 nan 0.000 0.434 110 G N -0.064 108.816 108.800 0.133 0.000 2.446 110 G HA2 -0.295 3.667 3.960 0.003 0.000 0.217 110 G HA3 -0.295 3.667 3.960 0.003 0.000 0.217 110 G C 1.538 176.525 174.900 0.146 0.000 1.168 110 G CA 0.859 46.035 45.100 0.127 0.000 0.771 110 G HN 0.507 nan 8.290 nan 0.000 0.551 111 A N 0.629 123.557 122.820 0.180 0.000 1.933 111 A HA 0.053 4.375 4.320 0.003 0.000 0.218 111 A C 2.399 180.156 177.584 0.289 0.000 1.175 111 A CA 1.289 53.446 52.037 0.199 0.000 0.628 111 A CB -0.338 18.657 19.000 -0.009 0.000 0.814 111 A HN 0.395 nan 8.150 nan 0.000 0.444 112 I N -0.728 119.984 120.570 0.236 0.000 2.315 112 I HA -0.257 3.915 4.170 0.003 0.000 0.248 112 I C 2.514 178.649 176.117 0.030 0.000 1.117 112 I CA 1.266 62.634 61.300 0.113 0.000 1.404 112 I CB -0.213 37.852 38.000 0.109 0.000 1.071 112 I HN 0.418 nan 8.210 nan 0.000 0.419 113 Q N 0.062 119.902 119.800 0.067 0.000 2.402 113 Q HA 0.095 4.436 4.340 0.003 0.000 0.206 113 Q C 0.522 176.559 176.000 0.061 0.000 0.919 113 Q CA 0.368 56.204 55.803 0.054 0.000 0.923 113 Q CB 0.833 29.604 28.738 0.054 0.000 1.048 113 Q HN 0.471 nan 8.270 nan 0.000 0.515 114 V N -3.070 116.893 119.914 0.082 0.000 3.166 114 V HA 0.503 4.625 4.120 0.003 0.000 0.317 114 V C 0.016 176.188 176.094 0.131 0.000 1.136 114 V CA -1.169 61.190 62.300 0.097 0.000 1.035 114 V CB 1.705 33.590 31.823 0.102 0.000 1.110 114 V HN -0.064 nan 8.190 nan 0.000 0.450 115 S N 1.155 116.962 115.700 0.179 0.000 2.498 115 S HA 0.587 5.058 4.470 0.003 0.000 0.281 115 S C 0.297 175.149 174.600 0.419 0.000 1.265 115 S CA 0.252 58.636 58.200 0.306 0.000 1.071 115 S CB -0.267 63.153 63.200 0.365 0.000 0.894 115 S HN 2.067 nan 8.310 nan 0.000 0.491 116 A N 5.131 128.110 122.820 0.265 0.000 3.292 116 A HA 0.409 4.731 4.320 0.003 0.000 0.231 116 A C 0.887 178.401 177.584 -0.115 0.000 0.952 116 A CA -0.437 51.674 52.037 0.122 0.000 1.044 116 A CB -0.170 18.955 19.000 0.207 0.000 1.236 116 A HN 0.678 nan 8.150 nan 0.000 0.525 117 V N 0.788 120.360 119.914 -0.570 0.000 2.282 117 V HA -0.169 3.953 4.120 0.003 0.000 0.249 117 V C -0.189 175.656 176.094 -0.414 0.000 1.057 117 V CA 2.858 64.837 62.300 -0.534 0.000 1.032 117 V CB -1.102 30.203 31.823 -0.863 0.000 0.645 117 V HN 0.478 nan 8.190 nan 0.000 0.447 118 P HA -0.115 nan 4.420 nan 0.000 0.215 118 P C 1.941 179.152 177.300 -0.149 0.000 1.153 118 P CA 1.321 64.264 63.100 -0.261 0.000 0.853 118 P CB -0.118 31.478 31.700 -0.173 0.000 0.788 119 V N -1.433 118.367 119.914 -0.191 0.000 2.255 119 V HA -0.242 3.880 4.120 0.003 0.000 0.247 119 V C 2.161 177.995 176.094 -0.434 0.000 1.051 119 V CA 1.916 63.996 62.300 -0.367 0.000 1.018 119 V CB -1.354 30.082 31.823 -0.646 0.000 0.641 119 V HN -0.005 nan 8.190 nan 0.000 0.445 120 F N -0.152 119.667 119.950 -0.219 0.000 2.293 120 F HA -0.065 4.463 4.527 0.003 0.000 0.297 120 F C 2.574 178.363 175.800 -0.018 0.000 1.089 120 F CA 1.069 58.960 58.000 -0.181 0.000 1.377 120 F CB -0.435 38.422 39.000 -0.237 0.000 1.051 120 F HN 0.112 nan 8.300 nan 0.000 0.511 121 Q N -0.191 119.732 119.800 0.205 0.000 2.061 121 Q HA -0.290 4.052 4.340 0.003 0.000 0.204 121 Q C 2.166 178.246 176.000 0.133 0.000 0.984 121 Q CA 1.822 57.761 55.803 0.228 0.000 0.846 121 Q CB -0.317 28.480 28.738 0.098 0.000 0.902 121 Q HN 0.289 nan 8.270 nan 0.000 0.421 122 Q N 0.905 120.726 119.800 0.035 0.000 2.079 122 Q HA -0.117 4.225 4.340 0.003 0.000 0.200 122 Q C 1.748 177.759 176.000 0.019 0.000 0.974 122 Q CA 1.371 57.188 55.803 0.022 0.000 0.840 122 Q CB -0.179 28.558 28.738 -0.002 0.000 0.898 122 Q HN 0.411 nan 8.270 nan 0.000 0.430 123 I N 0.147 120.688 120.570 -0.048 0.000 2.163 123 I HA -0.328 3.844 4.170 0.003 0.000 0.243 123 I C 2.233 178.382 176.117 0.054 0.000 1.085 123 I CA 1.198 62.470 61.300 -0.047 0.000 1.347 123 I CB -0.585 37.302 38.000 -0.189 0.000 1.044 123 I HN 0.305 nan 8.210 nan 0.000 0.408 124 A N 0.829 123.729 122.820 0.134 0.000 1.908 124 A HA -0.220 4.102 4.320 0.003 0.000 0.218 124 A C 2.401 180.125 177.584 0.233 0.000 1.181 124 A CA 1.600 53.798 52.037 0.270 0.000 0.627 124 A CB -0.614 18.693 19.000 0.512 0.000 0.818 124 A HN 0.331 nan 8.150 nan 0.000 0.445 125 R N -0.298 120.309 120.500 0.179 0.000 2.083 125 R HA -0.155 4.187 4.340 0.003 0.000 0.237 125 R C 2.123 178.483 176.300 0.100 0.000 1.137 125 R CA 1.657 57.835 56.100 0.130 0.000 0.951 125 R CB -0.449 29.907 30.300 0.093 0.000 0.851 125 R HN 0.694 nan 8.270 nan 0.000 0.434 126 E N 0.354 120.603 120.200 0.081 0.000 2.110 126 E HA -0.140 4.211 4.350 0.003 0.000 0.193 126 E C 2.145 178.786 176.600 0.069 0.000 0.988 126 E CA 1.252 57.690 56.400 0.062 0.000 0.804 126 E CB -0.059 29.669 29.700 0.047 0.000 0.745 126 E HN 0.099 nan 8.360 nan 0.000 0.458 127 V N 0.575 120.538 119.914 0.083 0.000 2.255 127 V HA -0.168 3.954 4.120 0.003 0.000 0.247 127 V C 1.279 177.436 176.094 0.105 0.000 1.051 127 V CA 1.553 63.908 62.300 0.093 0.000 1.018 127 V CB -1.266 30.622 31.823 0.109 0.000 0.641 127 V HN 0.563 nan 8.190 nan 0.000 0.445 128 G N -1.584 107.290 108.800 0.124 0.000 2.746 128 G HA2 0.012 3.974 3.960 0.003 0.000 0.685 128 G HA3 0.012 3.974 3.960 0.003 0.000 0.685 128 G C 0.318 175.277 174.900 0.098 0.000 1.350 128 G CA 0.553 45.715 45.100 0.104 0.000 0.837 128 G HN 0.658 nan 8.290 nan 0.000 0.564 129 E N -0.734 119.503 120.200 0.061 0.000 2.106 129 E HA 0.105 4.456 4.350 0.003 0.000 0.192 129 E C 2.875 179.475 176.600 -0.000 0.000 0.984 129 E CA 2.636 59.046 56.400 0.015 0.000 0.806 129 E CB -0.279 29.414 29.700 -0.011 0.000 0.750 129 E HN 1.453 nan 8.360 nan 0.000 0.458 130 V N 1.051 120.972 119.914 0.011 0.000 2.270 130 V HA -0.243 3.879 4.120 0.003 0.000 0.245 130 V C 2.651 178.750 176.094 0.009 0.000 1.043 130 V CA 2.084 64.382 62.300 -0.002 0.000 1.014 130 V CB -0.546 31.276 31.823 -0.002 0.000 0.645 130 V HN 0.471 nan 8.190 nan 0.000 0.447 131 R N -0.757 119.776 120.500 0.054 0.000 2.081 131 R HA -0.166 4.176 4.340 0.003 0.000 0.235 131 R C 2.269 178.681 176.300 0.187 0.000 1.131 131 R CA 1.800 57.973 56.100 0.120 0.000 0.960 131 R CB -0.483 29.928 30.300 0.185 0.000 0.856 131 R HN 0.392 nan 8.270 nan 0.000 0.436 132 M N 1.167 120.855 119.600 0.146 0.000 2.080 132 M HA -0.222 4.260 4.480 0.003 0.000 0.260 132 M C 2.248 178.588 176.300 0.065 0.000 1.068 132 M CA 1.819 57.211 55.300 0.153 0.000 1.109 132 M CB -0.283 32.420 32.600 0.172 0.000 1.342 132 M HN -0.065 nan 8.290 nan 0.000 0.405 133 Q N 0.221 120.012 119.800 -0.016 0.000 2.061 133 Q HA -0.238 4.104 4.340 0.003 0.000 0.204 133 Q C 2.075 178.035 176.000 -0.066 0.000 0.984 133 Q CA 2.500 58.268 55.803 -0.058 0.000 0.846 133 Q CB -0.376 28.318 28.738 -0.073 0.000 0.902 133 Q HN 0.623 nan 8.270 nan 0.000 0.421 134 K N -1.298 119.047 120.400 -0.092 0.000 2.009 134 K HA -0.206 4.116 4.320 0.003 0.000 0.210 134 K C 1.916 178.339 176.600 -0.294 0.000 1.049 134 K CA 1.655 57.824 56.287 -0.197 0.000 0.929 134 K CB -0.330 32.005 32.500 -0.275 0.000 0.714 134 K HN 0.285 nan 8.250 nan 0.000 0.440 135 Y N 1.051 121.195 120.300 -0.259 0.000 2.224 135 Y HA -0.150 4.402 4.550 0.003 0.000 0.289 135 Y C 2.020 177.503 175.900 -0.697 0.000 1.146 135 Y CA 1.206 58.960 58.100 -0.576 0.000 1.182 135 Y CB -0.119 37.978 38.460 -0.605 0.000 0.983 135 Y HN 0.028 nan 8.280 nan 0.000 0.524 136 L N -0.124 121.000 121.223 -0.164 0.000 2.093 136 L HA -0.225 4.116 4.340 0.003 0.000 0.208 136 L C 2.477 179.379 176.870 0.053 0.000 1.085 136 L CA 1.436 56.277 54.840 0.001 0.000 0.755 136 L CB -0.527 41.608 42.059 0.127 0.000 0.904 136 L HN 0.172 nan 8.230 nan 0.000 0.435 137 K N 0.992 121.383 120.400 -0.016 0.000 2.009 137 K HA -0.217 4.105 4.320 0.003 0.000 0.210 137 K C 2.132 178.745 176.600 0.023 0.000 1.049 137 K CA 1.566 57.855 56.287 0.003 0.000 0.929 137 K CB 0.049 32.526 32.500 -0.039 0.000 0.714 137 K HN 0.186 nan 8.250 nan 0.000 0.440 138 K N -0.386 119.981 120.400 -0.055 0.000 2.103 138 K HA -0.136 4.186 4.320 0.003 0.000 0.207 138 K C 1.829 178.589 176.600 0.267 0.000 1.048 138 K CA 1.370 57.670 56.287 0.022 0.000 0.930 138 K CB -0.158 32.291 32.500 -0.084 0.000 0.716 138 K HN 0.153 nan 8.250 nan 0.000 0.444 139 F N 1.103 121.169 119.950 0.193 0.000 2.811 139 F HA 0.103 4.632 4.527 0.003 0.000 0.301 139 F C 0.719 176.679 175.800 0.267 0.000 1.151 139 F CA -0.305 57.867 58.000 0.287 0.000 1.412 139 F CB -0.724 38.513 39.000 0.394 0.000 1.113 139 F HN -0.189 nan 8.300 nan 0.000 0.579 140 S N -0.177 115.725 115.700 0.337 0.000 3.628 140 S HA -0.298 4.174 4.470 0.003 0.000 0.373 140 S C -0.183 174.550 174.600 0.222 0.000 0.968 140 S CA 0.104 58.437 58.200 0.222 0.000 1.215 140 S CB -2.369 60.930 63.200 0.165 0.000 0.912 140 S HN 0.496 nan 8.310 nan 0.000 0.495 141 Y N 2.081 122.456 120.300 0.124 0.000 2.676 141 Y HA 0.457 5.009 4.550 0.003 0.000 0.338 141 Y C 1.110 177.044 175.900 0.057 0.000 1.057 141 Y CA 1.049 59.178 58.100 0.048 0.000 1.314 141 Y CB -0.181 38.306 38.460 0.046 0.000 1.164 141 Y HN 0.683 nan 8.280 nan 0.000 0.509 142 G N 4.600 113.295 108.800 -0.176 0.000 2.547 142 G HA2 -0.453 3.509 3.960 0.003 0.000 0.271 142 G HA3 -0.453 3.509 3.960 0.003 0.000 0.271 142 G C 0.704 175.615 174.900 0.019 0.000 1.209 142 G CA 0.442 45.482 45.100 -0.101 0.000 0.959 142 G HN 0.882 nan 8.290 nan 0.000 0.563 143 N N 0.860 119.585 118.700 0.041 0.000 2.515 143 N HA 0.025 4.767 4.740 0.003 0.000 0.185 143 N C 1.211 176.754 175.510 0.055 0.000 1.109 143 N CA 1.536 54.610 53.050 0.041 0.000 0.903 143 N CB -0.125 38.379 38.487 0.029 0.000 0.969 143 N HN 1.070 nan 8.380 nan 0.000 0.450 144 Q N -1.295 118.565 119.800 0.100 0.000 2.481 144 Q HA -0.254 4.088 4.340 0.003 0.000 0.258 144 Q C -1.015 174.999 176.000 0.023 0.000 0.961 144 Q CA 0.806 56.666 55.803 0.094 0.000 1.121 144 Q CB -2.418 26.359 28.738 0.066 0.000 1.503 144 Q HN 0.730 nan 8.270 nan 0.000 0.544 145 N N 0.821 119.534 118.700 0.022 0.000 2.485 145 N HA 0.399 5.140 4.740 0.003 0.000 0.243 145 N C 0.706 176.163 175.510 -0.089 0.000 0.987 145 N CA -0.193 52.839 53.050 -0.029 0.000 0.940 145 N CB 0.540 39.026 38.487 -0.002 0.000 1.122 145 N HN 0.350 nan 8.380 nan 0.000 0.509 146 I N 0.235 120.656 120.570 -0.250 0.000 3.891 146 I HA 0.333 4.504 4.170 0.003 0.000 0.331 146 I C -0.116 175.799 176.117 -0.337 0.000 1.406 146 I CA -0.540 60.389 61.300 -0.620 0.000 1.139 146 I CB 0.333 37.654 38.000 -1.132 0.000 1.056 146 I HN 0.172 nan 8.210 nan 0.000 0.399 147 S N 1.815 117.433 115.700 -0.136 0.000 2.573 147 S HA 0.461 4.932 4.470 0.003 0.000 0.277 147 S C 1.219 175.816 174.600 -0.005 0.000 1.346 147 S CA 0.700 58.863 58.200 -0.062 0.000 1.034 147 S CB 1.016 64.191 63.200 -0.041 0.000 0.879 147 S HN 0.830 nan 8.310 nan 0.000 0.528 148 G N 0.287 109.083 108.800 -0.006 0.000 2.205 148 G HA2 0.310 4.272 3.960 0.003 0.000 0.180 148 G HA3 0.310 4.272 3.960 0.003 0.000 0.180 148 G C 0.353 175.239 174.900 -0.023 0.000 1.004 148 G CA -0.211 44.882 45.100 -0.011 0.000 0.670 148 G HN 1.723 nan 8.290 nan 0.000 0.496 149 G N -1.146 107.660 108.800 0.009 0.000 3.187 149 G HA2 0.278 4.239 3.960 0.003 0.000 0.682 149 G HA3 0.278 4.239 3.960 0.003 0.000 0.682 149 G C 0.365 175.317 174.900 0.086 0.000 1.266 149 G CA -0.031 45.071 45.100 0.005 0.000 0.902 149 G HN 1.295 nan 8.290 nan 0.000 0.589 150 I N 0.934 121.578 120.570 0.124 0.000 2.454 150 I HA 0.004 4.175 4.170 0.003 0.000 0.254 150 I C 1.891 178.173 176.117 0.275 0.000 1.156 150 I CA 2.245 63.711 61.300 0.277 0.000 1.433 150 I CB 0.059 38.173 38.000 0.190 0.000 1.082 150 I HN 0.611 nan 8.210 nan 0.000 0.432 151 D N -0.203 120.215 120.400 0.029 0.000 2.427 151 D HA 0.030 4.672 4.640 0.003 0.000 0.224 151 D C 0.900 176.830 176.300 -0.616 0.000 1.157 151 D CA 0.014 53.968 54.000 -0.076 0.000 0.828 151 D CB -0.380 40.442 40.800 0.037 0.000 0.974 151 D HN 0.586 nan 8.370 nan 0.000 0.498 152 K N -0.268 119.560 120.400 -0.953 0.000 2.614 152 K HA 0.044 4.366 4.320 0.003 0.000 0.192 152 K C 0.533 176.440 176.600 -1.156 0.000 1.398 152 K CA -0.402 55.172 56.287 -1.188 0.000 1.074 152 K CB -1.107 31.074 32.500 -0.532 0.000 1.182 152 K HN 0.072 nan 8.250 nan 0.000 0.604 153 F N 1.029 120.464 119.950 -0.858 0.000 2.293 153 F HA 0.089 4.618 4.527 0.003 0.000 0.300 153 F C 1.704 177.286 175.800 -0.363 0.000 1.086 153 F CA 0.253 57.993 58.000 -0.433 0.000 1.375 153 F CB -0.806 38.065 39.000 -0.215 0.000 1.045 153 F HN 0.181 nan 8.300 nan 0.000 0.516 154 W N 0.178 121.048 121.300 -0.716 0.000 2.800 154 W HA 0.249 4.911 4.660 0.003 0.000 0.249 154 W C 1.301 177.698 176.519 -0.203 0.000 1.294 154 W CA 0.303 57.339 57.345 -0.515 0.000 1.402 154 W CB -0.656 28.217 29.460 -0.979 0.000 1.126 154 W HN 0.165 nan 8.180 nan 0.000 0.652 155 L N 0.903 121.825 121.223 -0.501 0.000 2.600 155 L HA 0.290 4.631 4.340 0.003 0.000 0.213 155 L C 1.688 178.457 176.870 -0.168 0.000 1.045 155 L CA 1.423 56.131 54.840 -0.220 0.000 0.863 155 L CB -0.348 41.539 42.059 -0.287 0.000 1.189 155 L HN 0.107 nan 8.230 nan 0.000 0.484 156 E N -1.483 118.568 120.200 -0.248 0.000 2.714 156 E HA 0.362 4.713 4.350 0.003 0.000 0.219 156 E C 0.774 177.310 176.600 -0.107 0.000 0.979 156 E CA 0.281 56.599 56.400 -0.138 0.000 1.092 156 E CB 0.491 30.113 29.700 -0.129 0.000 1.049 156 E HN 0.331 nan 8.360 nan 0.000 0.487 157 G N 0.971 109.703 108.800 -0.113 0.000 2.773 157 G HA2 0.075 4.036 3.960 0.003 0.000 0.186 157 G HA3 0.075 4.036 3.960 0.003 0.000 0.186 157 G C 0.601 175.510 174.900 0.015 0.000 1.411 157 G CA -0.188 44.892 45.100 -0.034 0.000 1.054 157 G HN -0.062 nan 8.290 nan 0.000 0.579 158 Q N -0.936 118.890 119.800 0.045 0.000 2.282 158 Q HA 0.190 4.532 4.340 0.003 0.000 0.206 158 Q C 0.318 176.361 176.000 0.072 0.000 0.878 158 Q CA -0.475 55.352 55.803 0.040 0.000 0.944 158 Q CB 0.390 29.137 28.738 0.015 0.000 1.100 158 Q HN 0.248 nan 8.270 nan 0.000 0.509 159 L N 2.383 123.684 121.223 0.130 0.000 2.410 159 L HA 0.139 4.480 4.340 0.003 0.000 0.273 159 L C -0.489 176.482 176.870 0.168 0.000 1.152 159 L CA 0.643 55.590 54.840 0.178 0.000 0.855 159 L CB 0.313 42.557 42.059 0.308 0.000 1.129 159 L HN -0.115 nan 8.230 nan 0.000 0.463 160 R N 6.103 126.690 120.500 0.145 0.000 2.673 160 R HA 0.615 4.957 4.340 0.003 0.000 0.281 160 R C -1.384 174.978 176.300 0.103 0.000 0.991 160 R CA -0.689 55.493 56.100 0.136 0.000 0.896 160 R CB 1.938 32.274 30.300 0.061 0.000 1.201 160 R HN 0.793 nan 8.270 nan 0.000 0.457 161 I N 0.480 121.137 120.570 0.145 0.000 2.752 161 I HA 0.324 4.496 4.170 0.003 0.000 0.295 161 I C -0.196 176.074 176.117 0.256 0.000 1.219 161 I CA -0.379 60.940 61.300 0.032 0.000 1.030 161 I CB 2.330 40.153 38.000 -0.295 0.000 1.259 161 I HN 0.803 nan 8.210 nan 0.000 0.423 162 S N 5.129 120.937 115.700 0.179 0.000 2.693 162 S HA 0.586 5.058 4.470 0.003 0.000 0.276 162 S C 1.048 175.881 174.600 0.388 0.000 1.192 162 S CA 0.060 58.439 58.200 0.299 0.000 0.994 162 S CB 1.760 65.050 63.200 0.151 0.000 1.012 162 S HN 0.835 nan 8.310 nan 0.000 0.550 163 A N 1.226 124.306 122.820 0.434 0.000 1.902 163 A HA 0.010 4.332 4.320 0.003 0.000 0.217 163 A C 2.172 179.898 177.584 0.237 0.000 1.181 163 A CA 1.702 53.989 52.037 0.418 0.000 0.623 163 A CB -1.467 17.720 19.000 0.311 0.000 0.818 163 A HN 0.827 nan 8.150 nan 0.000 0.443 164 V N 0.632 120.644 119.914 0.163 0.000 2.287 164 V HA -0.337 3.785 4.120 0.003 0.000 0.248 164 V C 2.358 178.495 176.094 0.071 0.000 1.053 164 V CA 2.420 64.779 62.300 0.099 0.000 1.027 164 V CB -1.108 30.758 31.823 0.072 0.000 0.646 164 V HN 0.791 nan 8.190 nan 0.000 0.447 165 N N -0.892 117.845 118.700 0.061 0.000 2.188 165 N HA -0.200 4.542 4.740 0.003 0.000 0.184 165 N C 1.994 177.512 175.510 0.013 0.000 1.018 165 N CA 0.811 53.869 53.050 0.013 0.000 0.858 165 N CB 0.017 38.478 38.487 -0.044 0.000 0.989 165 N HN 0.492 nan 8.380 nan 0.000 0.426 166 Q N 0.273 120.086 119.800 0.021 0.000 2.061 166 Q HA -0.133 4.209 4.340 0.003 0.000 0.204 166 Q C 2.252 178.317 176.000 0.109 0.000 0.984 166 Q CA 1.184 57.016 55.803 0.047 0.000 0.846 166 Q CB -0.334 28.418 28.738 0.022 0.000 0.902 166 Q HN 0.337 nan 8.270 nan 0.000 0.421 167 V N 1.504 121.464 119.914 0.078 0.000 2.343 167 V HA -0.261 3.861 4.120 0.003 0.000 0.247 167 V C 2.086 178.118 176.094 -0.104 0.000 1.051 167 V CA 1.977 64.286 62.300 0.015 0.000 1.036 167 V CB -0.537 31.309 31.823 0.039 0.000 0.654 167 V HN 0.384 nan 8.190 nan 0.000 0.451 168 E N -0.545 119.624 120.200 -0.052 0.000 2.051 168 E HA -0.244 4.107 4.350 0.003 0.000 0.192 168 E C 2.047 178.610 176.600 -0.063 0.000 0.991 168 E CA 1.628 57.975 56.400 -0.089 0.000 0.799 168 E CB -0.292 29.395 29.700 -0.020 0.000 0.748 168 E HN 0.611 nan 8.360 nan 0.000 0.449 169 F N 1.539 121.430 119.950 -0.097 0.000 2.095 169 F HA -0.186 4.343 4.527 0.003 0.000 0.298 169 F C 1.866 177.610 175.800 -0.094 0.000 1.104 169 F CA 1.373 59.336 58.000 -0.063 0.000 1.232 169 F CB -0.142 38.868 39.000 0.017 0.000 0.987 169 F HN -0.090 nan 8.300 nan 0.000 0.475 170 L N 0.082 121.222 121.223 -0.138 0.000 2.093 170 L HA -0.181 4.161 4.340 0.003 0.000 0.208 170 L C 2.542 179.195 176.870 -0.361 0.000 1.085 170 L CA 1.775 56.539 54.840 -0.127 0.000 0.755 170 L CB -0.910 41.283 42.059 0.223 0.000 0.904 170 L HN 0.258 nan 8.230 nan 0.000 0.435 171 E N 0.174 120.004 120.200 -0.616 0.000 2.058 171 E HA -0.223 4.129 4.350 0.003 0.000 0.194 171 E C 2.204 178.506 176.600 -0.497 0.000 0.997 171 E CA 1.688 57.516 56.400 -0.953 0.000 0.801 171 E CB 0.089 29.102 29.700 -1.146 0.000 0.746 171 E HN 0.372 nan 8.360 nan 0.000 0.450 172 S N 0.828 116.291 115.700 -0.396 0.000 2.359 172 S HA -0.192 4.279 4.470 0.003 0.000 0.224 172 S C 1.866 176.254 174.600 -0.354 0.000 1.035 172 S CA 1.207 59.221 58.200 -0.311 0.000 1.018 172 S CB -0.436 62.614 63.200 -0.250 0.000 0.876 172 S HN 0.303 nan 8.310 nan 0.000 0.448 173 L N 0.838 121.773 121.223 -0.480 0.000 2.012 173 L HA -0.130 4.212 4.340 0.003 0.000 0.210 173 L C 2.024 178.691 176.870 -0.338 0.000 1.073 173 L CA 1.847 56.438 54.840 -0.414 0.000 0.748 173 L CB -1.016 40.787 42.059 -0.426 0.000 0.891 173 L HN 0.370 nan 8.230 nan 0.000 0.431 174 Y N -0.110 119.799 120.300 -0.652 0.000 2.114 174 Y HA -0.239 4.312 4.550 0.002 0.000 0.282 174 Y C 2.089 177.739 175.900 -0.415 0.000 1.165 174 Y CA 2.122 59.762 58.100 -0.766 0.000 1.148 174 Y CB -0.267 37.607 38.460 -0.977 0.000 0.972 174 Y HN 0.217 nan 8.280 nan 0.000 0.504 175 L N 0.595 121.649 121.223 -0.281 0.000 2.599 175 L HA -0.048 4.293 4.340 0.003 0.000 0.230 175 L C 0.248 176.985 176.870 -0.222 0.000 1.141 175 L CA 0.592 55.283 54.840 -0.248 0.000 0.877 175 L CB -0.451 41.526 42.059 -0.136 0.000 1.009 175 L HN 0.328 nan 8.230 nan 0.000 0.447 176 N N 0.364 118.926 118.700 -0.229 0.000 2.776 176 N HA -0.200 4.541 4.740 0.003 0.000 0.249 176 N C 0.585 176.018 175.510 -0.128 0.000 1.111 176 N CA 0.850 53.798 53.050 -0.171 0.000 0.711 176 N CB -1.068 37.332 38.487 -0.144 0.000 1.065 176 N HN 0.467 nan 8.380 nan 0.000 0.556 177 K N 0.104 120.420 120.400 -0.140 0.000 2.358 177 K HA 0.246 4.568 4.320 0.003 0.000 0.197 177 K C 0.911 177.474 176.600 -0.062 0.000 1.025 177 K CA -0.031 56.201 56.287 -0.091 0.000 1.104 177 K CB 0.522 32.965 32.500 -0.095 0.000 0.855 177 K HN 0.195 nan 8.250 nan 0.000 0.531 178 L N 1.090 122.247 121.223 -0.110 0.000 2.482 178 L HA -0.013 4.329 4.340 0.003 0.000 0.273 178 L C 0.922 177.859 176.870 0.112 0.000 1.228 178 L CA -0.033 54.776 54.840 -0.051 0.000 0.827 178 L CB 0.554 42.426 42.059 -0.312 0.000 1.099 178 L HN -0.024 nan 8.230 nan 0.000 0.494 179 S N 1.595 117.485 115.700 0.317 0.000 4.120 179 S HA 0.513 4.985 4.470 0.003 0.000 0.215 179 S C -0.224 174.611 174.600 0.391 0.000 1.347 179 S CA -0.194 58.185 58.200 0.299 0.000 0.889 179 S CB -0.862 62.492 63.200 0.256 0.000 1.585 179 S HN 0.634 nan 8.310 nan 0.000 0.447 180 A N 2.238 125.206 122.820 0.246 0.000 2.597 180 A HA 0.634 4.956 4.320 0.003 0.000 0.292 180 A C -0.056 177.585 177.584 0.094 0.000 1.057 180 A CA -0.690 51.474 52.037 0.211 0.000 0.674 180 A CB 0.446 19.577 19.000 0.218 0.000 1.278 180 A HN 0.919 nan 8.150 nan 0.000 0.416 181 S N 0.675 116.418 115.700 0.070 0.000 2.563 181 S HA 0.154 4.626 4.470 0.003 0.000 0.284 181 S C 1.020 175.622 174.600 0.003 0.000 1.331 181 S CA 0.658 58.877 58.200 0.031 0.000 1.047 181 S CB 0.844 64.058 63.200 0.024 0.000 0.859 181 S HN 1.011 nan 8.310 nan 0.000 0.514 182 K N 1.484 121.876 120.400 -0.012 0.000 2.063 182 K HA -0.219 4.102 4.320 0.003 0.000 0.208 182 K C 2.131 178.712 176.600 -0.031 0.000 1.048 182 K CA 1.796 58.062 56.287 -0.034 0.000 0.928 182 K CB -0.379 32.096 32.500 -0.040 0.000 0.713 182 K HN 0.866 nan 8.250 nan 0.000 0.442 183 E N 0.315 120.503 120.200 -0.020 0.000 2.065 183 E HA -0.284 4.068 4.350 0.003 0.000 0.201 183 E C 1.647 178.234 176.600 -0.022 0.000 1.016 183 E CA 1.881 58.269 56.400 -0.020 0.000 0.818 183 E CB -0.055 29.637 29.700 -0.014 0.000 0.749 183 E HN 0.369 nan 8.360 nan 0.000 0.453 184 N N 0.233 118.923 118.700 -0.016 0.000 2.188 184 N HA -0.139 4.603 4.740 0.003 0.000 0.184 184 N C 1.823 177.319 175.510 -0.024 0.000 1.018 184 N CA 1.096 54.135 53.050 -0.018 0.000 0.858 184 N CB -0.220 38.262 38.487 -0.008 0.000 0.989 184 N HN 0.349 nan 8.380 nan 0.000 0.426 185 Q N 0.431 120.209 119.800 -0.036 0.000 2.084 185 Q HA -0.021 4.321 4.340 0.003 0.000 0.202 185 Q C 2.155 178.138 176.000 -0.029 0.000 0.978 185 Q CA 0.884 56.653 55.803 -0.057 0.000 0.844 185 Q CB -0.153 28.528 28.738 -0.095 0.000 0.898 185 Q HN 0.351 nan 8.270 nan 0.000 0.426 186 L N 0.238 121.446 121.223 -0.026 0.000 2.046 186 L HA -0.203 4.139 4.340 0.003 0.000 0.208 186 L C 2.327 179.208 176.870 0.018 0.000 1.077 186 L CA 0.947 55.785 54.840 -0.002 0.000 0.747 186 L CB -0.418 41.632 42.059 -0.014 0.000 0.896 186 L HN 0.247 nan 8.230 nan 0.000 0.432 187 I N -0.779 119.789 120.570 -0.002 0.000 2.127 187 I HA -0.294 3.878 4.170 0.003 0.000 0.241 187 I C 2.422 178.551 176.117 0.020 0.000 1.075 187 I CA 1.297 62.593 61.300 -0.007 0.000 1.334 187 I CB -0.292 37.688 38.000 -0.034 0.000 1.040 187 I HN 0.013 nan 8.210 nan 0.000 0.405 188 V N 0.593 120.521 119.914 0.022 0.000 2.427 188 V HA -0.258 3.864 4.120 0.003 0.000 0.248 188 V C 2.388 178.527 176.094 0.075 0.000 1.051 188 V CA 1.682 64.004 62.300 0.037 0.000 1.048 188 V CB -0.687 31.144 31.823 0.014 0.000 0.666 188 V HN 0.370 nan 8.190 nan 0.000 0.456 189 K N -0.076 120.389 120.400 0.109 0.000 2.026 189 K HA -0.242 4.079 4.320 0.003 0.000 0.208 189 K C 2.259 179.017 176.600 0.263 0.000 1.048 189 K CA 1.832 58.256 56.287 0.229 0.000 0.929 189 K CB -0.174 32.462 32.500 0.227 0.000 0.713 189 K HN 0.517 nan 8.250 nan 0.000 0.439 190 E N 0.446 120.740 120.200 0.157 0.000 2.150 190 E HA -0.151 4.201 4.350 0.003 0.000 0.193 190 E C 1.749 178.372 176.600 0.039 0.000 0.985 190 E CA 0.774 57.232 56.400 0.096 0.000 0.814 190 E CB 0.016 29.756 29.700 0.067 0.000 0.752 190 E HN 0.319 nan 8.360 nan 0.000 0.466 191 A N 0.531 123.381 122.820 0.049 0.000 2.125 191 A HA -0.087 4.235 4.320 0.003 0.000 0.219 191 A C 1.900 179.494 177.584 0.016 0.000 1.156 191 A CA 0.740 52.801 52.037 0.039 0.000 0.671 191 A CB -0.261 18.775 19.000 0.059 0.000 0.794 191 A HN 0.284 nan 8.150 nan 0.000 0.459 192 L N -0.178 121.049 121.223 0.006 0.000 2.592 192 L HA 0.104 4.446 4.340 0.003 0.000 0.227 192 L C 0.020 176.782 176.870 -0.179 0.000 1.127 192 L CA -0.394 54.416 54.840 -0.051 0.000 0.884 192 L CB 0.217 42.247 42.059 -0.048 0.000 1.065 192 L HN 0.030 nan 8.230 nan 0.000 0.457 193 V N 1.004 120.761 119.914 -0.262 0.000 2.529 193 V HA -0.045 4.077 4.120 0.003 0.000 0.292 193 V C 1.414 177.406 176.094 -0.170 0.000 1.028 193 V CA 1.201 63.261 62.300 -0.399 0.000 1.074 193 V CB 0.883 32.500 31.823 -0.343 0.000 0.958 193 V HN 0.496 nan 8.190 nan 0.000 0.481 194 T N 0.756 115.234 114.554 -0.127 0.000 2.958 194 T HA 0.342 4.694 4.350 0.003 0.000 0.256 194 T C 0.289 175.005 174.700 0.026 0.000 0.983 194 T CA -0.195 61.901 62.100 -0.007 0.000 0.924 194 T CB 0.447 69.365 68.868 0.083 0.000 1.136 194 T HN 0.579 nan 8.240 nan 0.000 0.506 195 E N 0.268 120.479 120.200 0.019 0.000 2.308 195 E HA 0.699 5.051 4.350 0.003 0.000 0.275 195 E C -1.749 174.891 176.600 0.065 0.000 0.890 195 E CA -1.001 55.443 56.400 0.073 0.000 0.754 195 E CB 2.462 32.260 29.700 0.163 0.000 1.207 195 E HN 0.395 nan 8.360 nan 0.000 0.426 196 A N 1.741 124.606 122.820 0.075 0.000 2.402 196 A HA 0.851 5.173 4.320 0.003 0.000 0.291 196 A C -1.293 176.347 177.584 0.093 0.000 1.051 196 A CA -0.252 51.829 52.037 0.074 0.000 0.716 196 A CB 1.436 20.455 19.000 0.031 0.000 1.223 196 A HN 0.572 nan 8.150 nan 0.000 0.425 197 A N 2.975 125.873 122.820 0.130 0.000 2.532 197 A HA 0.918 5.240 4.320 0.003 0.000 0.290 197 A C -2.311 175.338 177.584 0.109 0.000 1.143 197 A CA -1.490 50.612 52.037 0.109 0.000 0.728 197 A CB 0.405 19.478 19.000 0.122 0.000 1.317 197 A HN 0.420 nan 8.150 nan 0.000 0.414 198 P HA -0.082 nan 4.420 nan 0.000 0.215 198 P C 0.304 177.660 177.300 0.093 0.000 1.153 198 P CA 1.524 64.668 63.100 0.074 0.000 0.853 198 P CB 0.276 32.009 31.700 0.055 0.000 0.788 199 E N -3.011 117.262 120.200 0.121 0.000 2.869 199 E HA 0.203 4.555 4.350 0.003 0.000 0.207 199 E C -0.884 175.848 176.600 0.220 0.000 0.986 199 E CA -0.262 56.221 56.400 0.137 0.000 1.131 199 E CB 0.198 29.967 29.700 0.115 0.000 1.098 199 E HN 0.209 nan 8.360 nan 0.000 0.459 200 Y N 0.811 121.149 120.300 0.063 0.000 2.323 200 Y HA 0.401 4.952 4.550 0.002 0.000 0.322 200 Y C -1.965 173.979 175.900 0.074 0.000 1.133 200 Y CA -1.178 56.965 58.100 0.071 0.000 1.093 200 Y CB 1.196 39.686 38.460 0.051 0.000 1.203 200 Y HN 0.052 nan 8.280 nan 0.000 0.427 201 L N 6.720 127.879 121.223 -0.107 0.000 2.438 201 L HA 0.813 5.155 4.340 0.003 0.000 0.270 201 L C -1.855 174.962 176.870 -0.088 0.000 0.972 201 L CA -0.711 54.121 54.840 -0.013 0.000 0.831 201 L CB 2.008 44.121 42.059 0.089 0.000 1.273 201 L HN 0.392 nan 8.230 nan 0.000 0.405 202 V N 4.266 124.131 119.914 -0.081 0.000 2.448 202 V HA 0.456 4.577 4.120 0.003 0.000 0.295 202 V C -0.901 175.038 176.094 -0.259 0.000 1.025 202 V CA -0.585 61.656 62.300 -0.099 0.000 0.859 202 V CB 1.434 33.280 31.823 0.038 0.000 0.988 202 V HN 0.721 nan 8.190 nan 0.000 0.431 203 H N 2.386 121.140 119.070 -0.526 0.000 2.476 203 H HA 0.759 5.316 4.556 0.003 0.000 0.328 203 H C 0.145 175.074 175.328 -0.665 0.000 1.073 203 H CA -0.052 55.569 56.048 -0.711 0.000 1.229 203 H CB 1.625 30.534 29.762 -1.421 0.000 1.432 203 H HN 0.819 nan 8.280 nan 0.000 0.477 204 S N 2.233 117.767 115.700 -0.276 0.000 2.596 204 S HA 0.723 5.195 4.470 0.003 0.000 0.270 204 S C -1.224 173.356 174.600 -0.033 0.000 1.155 204 S CA -1.130 56.939 58.200 -0.218 0.000 0.827 204 S CB 2.639 65.820 63.200 -0.033 0.000 1.130 204 S HN 0.425 nan 8.310 nan 0.000 0.467 205 K N 1.313 121.728 120.400 0.025 0.000 2.588 205 K HA 0.529 4.851 4.320 0.003 0.000 0.250 205 K C -0.528 176.284 176.600 0.353 0.000 0.972 205 K CA -0.061 56.312 56.287 0.143 0.000 0.821 205 K CB 1.733 34.248 32.500 0.026 0.000 1.249 205 K HN 1.005 nan 8.250 nan 0.000 0.442 206 T N 0.073 114.865 114.554 0.396 0.000 2.882 206 T HA 0.777 5.129 4.350 0.003 0.000 0.287 206 T C 0.470 175.369 174.700 0.333 0.000 1.014 206 T CA -0.427 61.931 62.100 0.430 0.000 1.049 206 T CB 1.455 70.476 68.868 0.254 0.000 1.001 206 T HN 0.581 nan 8.240 nan 0.000 0.525 207 G N 0.180 109.246 108.800 0.444 0.000 2.659 207 G HA2 0.631 4.593 3.960 0.003 0.000 0.296 207 G HA3 0.631 4.593 3.960 0.003 0.000 0.296 207 G C -2.053 173.199 174.900 0.587 0.000 1.369 207 G CA -0.832 44.544 45.100 0.460 0.000 0.937 207 G HN 0.760 nan 8.290 nan 0.000 0.485 208 F N 1.331 121.463 119.950 0.302 0.000 2.683 208 F HA 0.437 4.966 4.527 0.003 0.000 0.333 208 F C 0.654 176.580 175.800 0.210 0.000 1.160 208 F CA -0.922 57.217 58.000 0.233 0.000 1.099 208 F CB 1.760 40.859 39.000 0.165 0.000 1.344 208 F HN 0.551 nan 8.300 nan 0.000 0.534 209 S N 2.953 118.587 115.700 -0.110 0.000 2.517 209 S HA 0.648 5.120 4.470 0.003 0.000 0.214 209 S C 0.715 175.040 174.600 -0.458 0.000 0.991 209 S CA 0.267 58.367 58.200 -0.166 0.000 0.906 209 S CB -0.149 63.057 63.200 0.010 0.000 0.789 209 S HN 2.044 nan 8.310 nan 0.000 0.513 210 G N 0.215 108.356 108.800 -1.097 0.000 2.428 210 G HA2 0.122 4.084 3.960 0.003 0.000 0.681 210 G HA3 0.122 4.084 3.960 0.003 0.000 0.681 210 G C -1.051 173.620 174.900 -0.383 0.000 1.340 210 G CA -0.654 43.918 45.100 -0.881 0.000 0.915 210 G HN 0.593 nan 8.290 nan 0.000 0.645 211 V N 1.669 121.552 119.914 -0.052 0.000 2.470 211 V HA 0.575 4.697 4.120 0.003 0.000 0.276 211 V C 1.480 177.603 176.094 0.047 0.000 1.040 211 V CA 1.079 63.455 62.300 0.126 0.000 1.008 211 V CB 0.592 32.522 31.823 0.177 0.000 0.990 211 V HN 1.438 nan 8.190 nan 0.000 0.477 212 G N 4.032 112.865 108.800 0.056 0.000 2.736 212 G HA2 0.713 4.675 3.960 0.003 0.000 0.229 212 G HA3 0.713 4.675 3.960 0.003 0.000 0.229 212 G C 0.006 174.930 174.900 0.040 0.000 1.380 212 G CA 0.139 45.261 45.100 0.035 0.000 1.040 212 G HN 0.740 nan 8.290 nan 0.000 0.568 213 T N -4.648 109.926 114.554 0.033 0.000 2.919 213 T HA 0.624 4.976 4.350 0.003 0.000 0.282 213 T C 1.420 176.139 174.700 0.031 0.000 1.020 213 T CA 0.712 62.830 62.100 0.030 0.000 0.994 213 T CB 1.008 69.890 68.868 0.023 0.000 1.180 213 T HN 0.682 nan 8.240 nan 0.000 0.566 214 E N 0.683 120.900 120.200 0.027 0.000 2.077 214 E HA -0.095 4.256 4.350 0.003 0.000 0.193 214 E C 2.317 178.932 176.600 0.026 0.000 0.989 214 E CA 2.011 58.427 56.400 0.026 0.000 0.800 214 E CB -1.498 28.216 29.700 0.023 0.000 0.746 214 E HN 0.683 nan 8.360 nan 0.000 0.452 215 S N 1.059 116.773 115.700 0.023 0.000 2.368 215 S HA -0.065 4.406 4.470 0.003 0.000 0.225 215 S C 0.883 175.498 174.600 0.025 0.000 1.030 215 S CA 1.029 59.242 58.200 0.021 0.000 0.999 215 S CB 0.110 63.320 63.200 0.017 0.000 0.844 215 S HN 0.535 nan 8.310 nan 0.000 0.459 216 N N 1.534 120.250 118.700 0.026 0.000 2.791 216 N HA 0.304 5.046 4.740 0.003 0.000 0.265 216 N C -3.078 172.452 175.510 0.034 0.000 1.580 216 N CA -1.196 51.872 53.050 0.030 0.000 0.809 216 N CB 1.308 39.808 38.487 0.023 0.000 1.178 216 N HN 0.273 nan 8.380 nan 0.000 0.499 217 P HA 0.129 nan 4.420 nan 0.000 0.272 217 P C 0.665 177.993 177.300 0.047 0.000 1.223 217 P CA 0.048 63.175 63.100 0.044 0.000 0.784 217 P CB 1.110 32.834 31.700 0.040 0.000 0.923 218 G N 0.253 109.083 108.800 0.050 0.000 2.563 218 G HA2 0.430 4.392 3.960 0.003 0.000 0.283 218 G HA3 0.430 4.392 3.960 0.003 0.000 0.283 218 G C -0.871 174.063 174.900 0.056 0.000 1.309 218 G CA -0.467 44.659 45.100 0.043 0.000 1.022 218 G HN 0.494 nan 8.290 nan 0.000 0.501 219 V N -0.711 119.245 119.914 0.069 0.000 2.680 219 V HA 0.807 4.928 4.120 0.003 0.000 0.309 219 V C -0.157 176.025 176.094 0.147 0.000 1.052 219 V CA -0.255 62.041 62.300 -0.007 0.000 0.908 219 V CB 1.581 33.356 31.823 -0.080 0.000 1.001 219 V HN 1.278 nan 8.190 nan 0.000 0.431 220 A N 5.259 128.122 122.820 0.072 0.000 2.386 220 A HA 0.906 5.228 4.320 0.003 0.000 0.311 220 A C -1.770 175.919 177.584 0.176 0.000 1.068 220 A CA -0.583 51.618 52.037 0.273 0.000 0.743 220 A CB 1.213 20.380 19.000 0.278 0.000 1.258 220 A HN 0.885 nan 8.150 nan 0.000 0.429 221 W N -0.040 121.469 121.300 0.349 0.000 2.864 221 W HA 0.655 5.316 4.660 0.003 0.000 0.343 221 W C -1.129 175.732 176.519 0.569 0.000 1.109 221 W CA 0.039 57.635 57.345 0.417 0.000 1.192 221 W CB 1.859 31.511 29.460 0.321 0.000 1.426 221 W HN 0.711 nan 8.180 nan 0.000 0.529 222 W N 4.368 126.105 121.300 0.729 0.000 2.884 222 W HA 0.604 5.265 4.660 0.003 0.000 0.336 222 W C -1.529 175.377 176.519 0.645 0.000 1.038 222 W CA -1.516 56.164 57.345 0.558 0.000 1.247 222 W CB 0.973 30.670 29.460 0.394 0.000 1.351 222 W HN 0.296 nan 8.180 nan 0.000 0.446 223 V N 4.365 124.361 119.914 0.137 0.000 2.914 223 V HA 1.091 5.212 4.120 0.003 0.000 0.314 223 V C -0.055 175.530 176.094 -0.849 0.000 1.084 223 V CA -0.097 62.050 62.300 -0.256 0.000 0.963 223 V CB 1.272 33.080 31.823 -0.025 0.000 1.025 223 V HN 1.240 nan 8.190 nan 0.000 0.432 224 G N 1.709 109.734 108.800 -1.293 0.000 2.398 224 G HA2 0.441 4.402 3.960 0.003 0.000 0.251 224 G HA3 0.441 4.402 3.960 0.003 0.000 0.251 224 G C -1.835 172.634 174.900 -0.720 0.000 1.277 224 G CA -0.042 44.474 45.100 -0.973 0.000 0.927 224 G HN 2.220 nan 8.290 nan 0.000 0.477 225 W N -0.817 120.254 121.300 -0.382 0.000 3.167 225 W HA 0.761 5.423 4.660 0.003 0.000 0.324 225 W C -1.305 175.195 176.519 -0.032 0.000 1.230 225 W CA -1.455 55.755 57.345 -0.226 0.000 1.184 225 W CB 1.356 30.530 29.460 -0.478 0.000 1.414 225 W HN 0.507 nan 8.180 nan 0.000 0.551 226 V N 2.529 122.561 119.914 0.197 0.000 2.384 226 V HA 0.308 4.430 4.120 0.003 0.000 0.287 226 V C -0.365 175.733 176.094 0.005 0.000 1.020 226 V CA -0.881 61.435 62.300 0.028 0.000 0.850 226 V CB 1.256 33.072 31.823 -0.012 0.000 0.987 226 V HN 0.620 nan 8.190 nan 0.000 0.436 227 E N 4.065 124.239 120.200 -0.042 0.000 2.115 227 E HA 0.383 4.734 4.350 0.003 0.000 0.282 227 E C -0.481 176.044 176.600 -0.125 0.000 0.987 227 E CA -0.451 55.933 56.400 -0.027 0.000 0.797 227 E CB 1.626 31.391 29.700 0.108 0.000 1.086 227 E HN 0.481 nan 8.360 nan 0.000 0.397 228 K N 4.254 124.655 120.400 0.002 0.000 2.450 228 K HA 0.136 4.458 4.320 0.003 0.000 0.257 228 K C -0.271 176.406 176.600 0.128 0.000 0.953 228 K CA -0.117 56.238 56.287 0.113 0.000 0.844 228 K CB 0.721 33.382 32.500 0.268 0.000 1.103 228 K HN 0.598 nan 8.250 nan 0.000 0.429 229 E N 0.362 120.638 120.200 0.127 0.000 3.287 229 E HA -0.343 4.009 4.350 0.003 0.000 0.405 229 E C 0.125 176.762 176.600 0.062 0.000 1.541 229 E CA 2.329 58.785 56.400 0.093 0.000 1.405 229 E CB -1.083 28.673 29.700 0.094 0.000 1.576 229 E HN 0.792 nan 8.360 nan 0.000 0.474 230 T N -1.042 113.538 114.554 0.042 0.000 3.174 230 T HA 0.380 4.732 4.350 0.003 0.000 0.269 230 T C -0.065 174.622 174.700 -0.021 0.000 1.017 230 T CA 0.165 62.277 62.100 0.019 0.000 0.899 230 T CB 0.461 69.340 68.868 0.017 0.000 1.077 230 T HN 0.213 nan 8.240 nan 0.000 0.552 231 E N 0.975 121.148 120.200 -0.044 0.000 2.222 231 E HA 0.615 4.967 4.350 0.003 0.000 0.272 231 E C -1.265 175.170 176.600 -0.274 0.000 0.982 231 E CA -0.973 55.318 56.400 -0.183 0.000 0.842 231 E CB 1.942 31.512 29.700 -0.217 0.000 1.144 231 E HN 0.123 nan 8.360 nan 0.000 0.397 232 V N 4.586 124.203 119.914 -0.495 0.000 2.656 232 V HA 0.525 4.646 4.120 0.003 0.000 0.307 232 V C -1.735 173.838 176.094 -0.870 0.000 1.051 232 V CA -0.534 61.386 62.300 -0.633 0.000 0.893 232 V CB 0.982 32.289 31.823 -0.859 0.000 0.999 232 V HN 0.664 nan 8.190 nan 0.000 0.426 233 Y N 6.047 126.086 120.300 -0.435 0.000 2.328 233 Y HA 0.624 5.175 4.550 0.003 0.000 0.336 233 Y C -0.324 175.386 175.900 -0.316 0.000 0.960 233 Y CA -0.649 57.294 58.100 -0.262 0.000 1.134 233 Y CB 1.585 40.022 38.460 -0.038 0.000 1.166 233 Y HN 0.570 nan 8.280 nan 0.000 0.464 234 F N 4.754 124.785 119.950 0.136 0.000 2.394 234 F HA 0.540 5.069 4.527 0.003 0.000 0.340 234 F C -0.215 175.687 175.800 0.170 0.000 1.105 234 F CA -1.042 57.015 58.000 0.095 0.000 1.124 234 F CB 0.690 39.663 39.000 -0.044 0.000 1.145 234 F HN 0.331 nan 8.300 nan 0.000 0.505 235 F N 0.519 120.583 119.950 0.189 0.000 2.613 235 F HA 0.937 5.465 4.527 0.003 0.000 0.310 235 F C -1.307 174.570 175.800 0.129 0.000 1.085 235 F CA -1.674 56.351 58.000 0.041 0.000 0.945 235 F CB 1.494 40.517 39.000 0.039 0.000 1.298 235 F HN 0.588 nan 8.300 nan 0.000 0.455 236 A N 2.846 125.865 122.820 0.333 0.000 2.437 236 A HA 0.705 5.026 4.320 0.003 0.000 0.293 236 A C -2.365 175.639 177.584 0.700 0.000 1.038 236 A CA -0.470 51.849 52.037 0.469 0.000 0.708 236 A CB 0.917 20.136 19.000 0.366 0.000 1.251 236 A HN 0.984 nan 8.150 nan 0.000 0.409 237 F N 3.379 123.757 119.950 0.714 0.000 2.520 237 F HA 0.706 5.234 4.527 0.003 0.000 0.322 237 F C -0.317 175.687 175.800 0.340 0.000 1.103 237 F CA -0.473 57.906 58.000 0.632 0.000 0.926 237 F CB 1.837 41.235 39.000 0.664 0.000 1.154 237 F HN 0.767 nan 8.300 nan 0.000 0.453 238 N N 5.280 123.577 118.700 -0.671 0.000 2.357 238 N HA 0.724 5.465 4.740 0.003 0.000 0.284 238 N C -1.570 173.298 175.510 -1.071 0.000 1.236 238 N CA -0.931 51.545 53.050 -0.956 0.000 0.774 238 N CB 2.018 39.580 38.487 -1.541 0.000 1.534 238 N HN 0.726 nan 8.380 nan 0.000 0.478 239 M N -1.710 117.490 119.600 -0.667 0.000 2.569 239 M HA 0.585 5.066 4.480 0.003 0.000 0.279 239 M C -1.923 174.214 176.300 -0.272 0.000 1.253 239 M CA -0.906 54.167 55.300 -0.379 0.000 0.867 239 M CB 2.075 34.650 32.600 -0.041 0.000 1.727 239 M HN 0.181 nan 8.290 nan 0.000 0.467 240 D N 2.535 122.828 120.400 -0.177 0.000 2.351 240 D HA 0.473 5.115 4.640 0.003 0.000 0.251 240 D C -1.013 175.292 176.300 0.009 0.000 1.137 240 D CA 0.214 54.166 54.000 -0.080 0.000 0.879 240 D CB 1.864 42.641 40.800 -0.039 0.000 1.181 240 D HN 0.690 nan 8.370 nan 0.000 0.448 241 I N 1.281 121.884 120.570 0.056 0.000 2.418 241 I HA 0.175 4.346 4.170 0.003 0.000 0.287 241 I C -0.728 175.450 176.117 0.103 0.000 1.008 241 I CA -0.572 60.792 61.300 0.106 0.000 1.104 241 I CB 1.229 39.346 38.000 0.195 0.000 1.264 241 I HN 0.186 nan 8.210 nan 0.000 0.438 242 D N 4.231 124.678 120.400 0.079 0.000 2.556 242 D HA 0.200 4.842 4.640 0.003 0.000 0.237 242 D C -0.515 175.821 176.300 0.061 0.000 1.296 242 D CA -0.202 53.837 54.000 0.066 0.000 0.807 242 D CB 0.145 40.973 40.800 0.047 0.000 1.084 242 D HN 0.295 nan 8.370 nan 0.000 0.510 243 N N 0.928 119.668 118.700 0.068 0.000 2.478 243 N HA 0.046 4.787 4.740 0.003 0.000 0.291 243 N C 0.243 175.784 175.510 0.050 0.000 1.090 243 N CA -0.236 52.843 53.050 0.049 0.000 0.911 243 N CB 2.206 40.710 38.487 0.028 0.000 1.546 243 N HN 0.032 nan 8.380 nan 0.000 0.500 244 E N 1.579 121.812 120.200 0.055 0.000 2.130 244 E HA -0.148 4.203 4.350 0.003 0.000 0.196 244 E C 0.602 177.188 176.600 -0.023 0.000 0.998 244 E CA 1.589 58.014 56.400 0.041 0.000 0.806 244 E CB 0.270 29.998 29.700 0.047 0.000 0.738 244 E HN 0.585 nan 8.360 nan 0.000 0.459 245 S N 0.229 115.916 115.700 -0.022 0.000 2.447 245 S HA -0.062 4.409 4.470 0.003 0.000 0.233 245 S C 1.392 175.954 174.600 -0.063 0.000 1.006 245 S CA 0.761 58.934 58.200 -0.045 0.000 0.957 245 S CB -0.004 63.176 63.200 -0.033 0.000 0.773 245 S HN 0.242 nan 8.310 nan 0.000 0.507 246 K N 0.648 121.018 120.400 -0.049 0.000 2.444 246 K HA 0.190 4.512 4.320 0.003 0.000 0.193 246 K C 1.517 178.065 176.600 -0.086 0.000 1.024 246 K CA -0.098 56.157 56.287 -0.053 0.000 1.077 246 K CB -0.095 32.399 32.500 -0.011 0.000 0.833 246 K HN 0.170 nan 8.250 nan 0.000 0.517 247 L N 2.260 123.400 121.223 -0.140 0.000 2.042 247 L HA -0.117 4.225 4.340 0.003 0.000 0.210 247 L C -1.183 175.556 176.870 -0.218 0.000 1.076 247 L CA 1.907 56.609 54.840 -0.230 0.000 0.749 247 L CB -0.794 41.012 42.059 -0.420 0.000 0.893 247 L HN 0.026 nan 8.230 nan 0.000 0.432 248 P HA -0.107 nan 4.420 nan 0.000 0.225 248 P C 1.979 179.108 177.300 -0.285 0.000 1.148 248 P CA 1.051 64.001 63.100 -0.249 0.000 0.779 248 P CB -0.061 31.511 31.700 -0.214 0.000 0.780 249 L N 0.038 121.121 121.223 -0.233 0.000 2.187 249 L HA -0.176 4.165 4.340 0.003 0.000 0.213 249 L C 2.752 179.371 176.870 -0.419 0.000 1.100 249 L CA 1.174 55.852 54.840 -0.270 0.000 0.765 249 L CB -0.816 41.157 42.059 -0.142 0.000 0.904 249 L HN 0.086 nan 8.230 nan 0.000 0.437 250 R N 1.031 121.347 120.500 -0.308 0.000 2.139 250 R HA -0.210 4.131 4.340 0.003 0.000 0.243 250 R C 1.669 177.595 176.300 -0.623 0.000 1.145 250 R CA 1.617 57.502 56.100 -0.358 0.000 0.976 250 R CB -0.289 30.021 30.300 0.017 0.000 0.866 250 R HN 0.390 nan 8.270 nan 0.000 0.449 251 K N 0.545 120.530 120.400 -0.692 0.000 2.244 251 K HA 0.050 4.372 4.320 0.003 0.000 0.200 251 K C 2.297 178.495 176.600 -0.670 0.000 1.052 251 K CA 0.919 56.636 56.287 -0.949 0.000 0.980 251 K CB 0.324 32.131 32.500 -1.155 0.000 0.838 251 K HN 0.302 nan 8.250 nan 0.000 0.481 252 S N 1.169 116.540 115.700 -0.549 0.000 2.406 252 S HA -0.035 4.437 4.470 0.003 0.000 0.228 252 S C 2.046 176.351 174.600 -0.491 0.000 1.020 252 S CA 0.555 58.491 58.200 -0.440 0.000 0.965 252 S CB -0.394 62.602 63.200 -0.339 0.000 0.798 252 S HN 0.129 nan 8.310 nan 0.000 0.488 253 I N 2.445 122.637 120.570 -0.630 0.000 2.163 253 I HA -0.033 4.139 4.170 0.003 0.000 0.240 253 I C -0.758 174.865 176.117 -0.824 0.000 1.081 253 I CA 0.841 61.710 61.300 -0.718 0.000 1.353 253 I CB -1.246 36.261 38.000 -0.822 0.000 1.054 253 I HN 0.238 nan 8.210 nan 0.000 0.407 254 P HA -0.145 nan 4.420 nan 0.000 0.215 254 P C 1.674 178.547 177.300 -0.711 0.000 1.157 254 P CA 1.699 64.109 63.100 -1.150 0.000 0.868 254 P CB -0.157 31.137 31.700 -0.676 0.000 0.788 255 T N -0.290 114.000 114.554 -0.440 0.000 2.684 255 T HA -0.162 4.190 4.350 0.003 0.000 0.267 255 T C 1.674 176.186 174.700 -0.314 0.000 1.036 255 T CA 1.488 63.410 62.100 -0.296 0.000 1.148 255 T CB -0.552 68.168 68.868 -0.246 0.000 0.863 255 T HN 0.235 nan 8.240 nan 0.000 0.436 256 K N 0.490 120.676 120.400 -0.356 0.000 2.057 256 K HA 0.023 4.345 4.320 0.003 0.000 0.207 256 K C 2.236 178.644 176.600 -0.319 0.000 1.049 256 K CA 1.162 57.271 56.287 -0.298 0.000 0.931 256 K CB -0.324 32.004 32.500 -0.286 0.000 0.714 256 K HN 0.327 nan 8.250 nan 0.000 0.440 257 I N 0.866 121.154 120.570 -0.470 0.000 2.226 257 I HA -0.305 3.867 4.170 0.003 0.000 0.245 257 I C 2.418 178.299 176.117 -0.393 0.000 1.100 257 I CA 1.357 62.321 61.300 -0.561 0.000 1.374 257 I CB -0.214 37.242 38.000 -0.906 0.000 1.057 257 I HN 0.201 nan 8.210 nan 0.000 0.413 258 M N -0.090 119.309 119.600 -0.335 0.000 2.229 258 M HA -0.191 4.290 4.480 0.003 0.000 0.264 258 M C 2.108 178.306 176.300 -0.170 0.000 1.063 258 M CA 1.659 56.830 55.300 -0.215 0.000 1.114 258 M CB -0.419 32.061 32.600 -0.200 0.000 1.387 258 M HN 0.202 nan 8.290 nan 0.000 0.420 259 E N -0.016 120.082 120.200 -0.169 0.000 2.038 259 E HA -0.158 4.194 4.350 0.003 0.000 0.195 259 E C 2.076 178.624 176.600 -0.088 0.000 1.000 259 E CA 1.638 57.965 56.400 -0.123 0.000 0.803 259 E CB -0.121 29.501 29.700 -0.129 0.000 0.750 259 E HN 0.366 nan 8.360 nan 0.000 0.448 260 S N 0.759 116.405 115.700 -0.091 0.000 2.400 260 S HA -0.136 4.336 4.470 0.003 0.000 0.232 260 S C 1.567 176.180 174.600 0.022 0.000 1.025 260 S CA 0.890 59.075 58.200 -0.025 0.000 0.993 260 S CB -0.113 63.083 63.200 -0.006 0.000 0.808 260 S HN 0.214 nan 8.310 nan 0.000 0.478 261 E N -0.050 120.150 120.200 0.000 0.000 2.502 261 E HA 0.119 4.471 4.350 0.003 0.000 0.194 261 E C 1.444 178.043 176.600 -0.002 0.000 1.062 261 E CA 0.536 56.962 56.400 0.043 0.000 0.867 261 E CB -0.041 29.685 29.700 0.042 0.000 0.888 261 E HN 0.575 nan 8.360 nan 0.000 0.510 262 G N 1.200 109.982 108.800 -0.030 0.000 2.157 262 G HA2 -0.293 3.669 3.960 0.003 0.000 0.248 262 G HA3 -0.293 3.669 3.960 0.003 0.000 0.248 262 G C 1.037 175.910 174.900 -0.046 0.000 0.979 262 G CA 0.444 45.532 45.100 -0.021 0.000 0.650 262 G HN 0.333 nan 8.290 nan 0.000 0.529 263 I N 0.207 120.704 120.570 -0.122 0.000 2.277 263 I HA 0.171 4.343 4.170 0.003 0.000 0.243 263 I C 1.486 177.607 176.117 0.005 0.000 1.094 263 I CA 0.859 62.074 61.300 -0.143 0.000 1.393 263 I CB -0.046 37.735 38.000 -0.365 0.000 1.078 263 I HN 0.159 nan 8.210 nan 0.000 0.417 264 I N 1.256 121.796 120.570 -0.050 0.000 2.325 264 I HA 0.382 4.554 4.170 0.003 0.000 0.291 264 I C 0.520 176.578 176.117 -0.099 0.000 1.019 264 I CA -0.075 61.175 61.300 -0.084 0.000 1.302 264 I CB 0.511 38.451 38.000 -0.100 0.000 1.401 264 I HN 0.321 nan 8.210 nan 0.000 0.485 265 G N 3.994 112.716 108.800 -0.129 0.000 2.707 265 G HA2 0.073 4.035 3.960 0.003 0.000 0.686 265 G HA3 0.073 4.035 3.960 0.003 0.000 0.686 265 G C -0.386 174.482 174.900 -0.053 0.000 1.315 265 G CA -0.531 44.511 45.100 -0.096 0.000 0.832 265 G HN 0.956 nan 8.290 nan 0.000 0.573 266 G N 0.000 108.776 108.800 -0.040 0.000 5.446 266 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 266 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 266 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925