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 1k57_1_C DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDGXXXAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GIIG 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 0.000 176.110 176.117 -0.012 0.000 1.063 22 I CA 0.000 61.302 61.300 0.003 0.000 1.566 22 I CB 0.000 38.007 38.000 0.012 0.000 1.214 23 T N 2.072 116.610 114.554 -0.027 0.000 2.918 23 T HA 0.535 4.887 4.350 0.003 0.000 0.286 23 T C -0.485 174.160 174.700 -0.092 0.000 1.026 23 T CA -0.652 61.416 62.100 -0.053 0.000 1.031 23 T CB 2.117 70.950 68.868 -0.058 0.000 1.046 23 T HN 0.663 nan 8.240 nan 0.000 0.479 24 E N 1.173 121.314 120.200 -0.099 0.000 2.227 24 E HA 0.249 4.601 4.350 0.003 0.000 0.282 24 E C -0.765 175.710 176.600 -0.208 0.000 1.015 24 E CA -0.689 55.634 56.400 -0.128 0.000 0.823 24 E CB 0.592 30.247 29.700 -0.076 0.000 1.081 24 E HN 0.597 nan 8.360 nan 0.000 0.396 25 N N 3.010 121.506 118.700 -0.340 0.000 2.696 25 N HA 0.044 4.786 4.740 0.003 0.000 0.246 25 N C 0.201 175.540 175.510 -0.285 0.000 1.057 25 N CA -0.141 52.634 53.050 -0.458 0.000 0.867 25 N CB 1.052 38.925 38.487 -1.023 0.000 1.141 25 N HN 0.549 nan 8.380 nan 0.000 0.517 26 T N -1.400 113.079 114.554 -0.125 0.000 3.051 26 T HA -0.137 4.215 4.350 0.003 0.000 0.269 26 T C 1.758 176.486 174.700 0.047 0.000 1.127 26 T CA 1.239 63.326 62.100 -0.021 0.000 1.107 26 T CB -0.188 68.672 68.868 -0.013 0.000 0.898 26 T HN 0.339 nan 8.240 nan 0.000 0.517 27 S N -0.282 115.434 115.700 0.026 0.000 2.474 27 S HA -0.080 4.391 4.470 0.003 0.000 0.235 27 S C 1.507 176.291 174.600 0.306 0.000 0.997 27 S CA 0.066 58.341 58.200 0.125 0.000 0.949 27 S CB -0.877 62.384 63.200 0.101 0.000 0.766 27 S HN 0.641 nan 8.310 nan 0.000 0.517 28 W N 2.710 124.092 121.300 0.136 0.000 2.525 28 W HA 0.237 4.899 4.660 0.002 0.000 0.259 28 W C 1.762 178.450 176.519 0.282 0.000 1.253 28 W CA -0.489 56.981 57.345 0.210 0.000 1.262 28 W CB -1.277 28.350 29.460 0.279 0.000 1.122 28 W HN 0.365 nan 8.180 nan 0.000 0.607 29 N N 1.011 119.948 118.700 0.395 0.000 2.272 29 N HA -0.179 4.563 4.740 0.003 0.000 0.185 29 N C 1.774 177.479 175.510 0.326 0.000 1.014 29 N CA 1.841 55.078 53.050 0.313 0.000 0.870 29 N CB -0.514 38.054 38.487 0.135 0.000 0.975 29 N HN 0.410 nan 8.380 nan 0.000 0.433 30 K N 0.930 121.478 120.400 0.246 0.000 2.113 30 K HA -0.136 4.185 4.320 0.003 0.000 0.208 30 K C 1.165 177.855 176.600 0.150 0.000 1.047 30 K CA 1.133 57.520 56.287 0.166 0.000 0.928 30 K CB -0.187 32.388 32.500 0.124 0.000 0.716 30 K HN 0.066 nan 8.250 nan 0.000 0.446 31 E N 0.274 120.569 120.200 0.159 0.000 2.268 31 E HA -0.099 4.253 4.350 0.003 0.000 0.195 31 E C 1.782 178.351 176.600 -0.051 0.000 0.995 31 E CA 0.975 57.372 56.400 -0.005 0.000 0.836 31 E CB -0.152 29.472 29.700 -0.127 0.000 0.763 31 E HN 0.431 nan 8.360 nan 0.000 0.491 32 F N 0.576 120.561 119.950 0.058 0.000 2.387 32 F HA -0.054 4.474 4.527 0.003 0.000 0.294 32 F C 2.683 178.506 175.800 0.040 0.000 1.093 32 F CA 0.887 58.925 58.000 0.063 0.000 1.420 32 F CB -0.384 38.667 39.000 0.086 0.000 1.086 32 F HN -0.037 nan 8.300 nan 0.000 0.531 33 S N 0.467 116.302 115.700 0.225 0.000 2.387 33 S HA -0.084 4.388 4.470 0.003 0.000 0.226 33 S C 2.212 176.861 174.600 0.082 0.000 1.026 33 S CA 0.753 59.034 58.200 0.135 0.000 0.972 33 S CB -0.811 62.454 63.200 0.110 0.000 0.814 33 S HN 0.192 nan 8.310 nan 0.000 0.477 34 A N 1.491 124.348 122.820 0.062 0.000 2.070 34 A HA -0.016 4.305 4.320 0.003 0.000 0.220 34 A C 2.022 179.616 177.584 0.017 0.000 1.159 34 A CA 1.323 53.376 52.037 0.028 0.000 0.656 34 A CB -0.324 18.681 19.000 0.007 0.000 0.800 34 A HN 0.577 nan 8.150 nan 0.000 0.453 35 E N -1.506 118.709 120.200 0.024 0.000 2.498 35 E HA 0.356 4.708 4.350 0.003 0.000 0.203 35 E C 0.620 177.241 176.600 0.035 0.000 1.013 35 E CA 0.541 56.948 56.400 0.012 0.000 0.927 35 E CB 0.097 29.790 29.700 -0.011 0.000 1.012 35 E HN 0.774 nan 8.360 nan 0.000 0.482 36 A N 1.171 124.025 122.820 0.056 0.000 2.739 36 A HA -0.175 4.147 4.320 0.003 0.000 0.296 36 A C 0.529 178.158 177.584 0.075 0.000 1.488 36 A CA 0.789 52.862 52.037 0.060 0.000 0.746 36 A CB -2.506 16.517 19.000 0.038 0.000 1.047 36 A HN 0.236 nan 8.150 nan 0.000 0.477 37 V N -1.950 118.038 119.914 0.124 0.000 2.513 37 V HA 0.791 4.913 4.120 0.003 0.000 0.299 37 V C -0.113 176.091 176.094 0.184 0.000 1.035 37 V CA -1.388 61.003 62.300 0.152 0.000 0.889 37 V CB 1.935 33.867 31.823 0.183 0.000 0.988 37 V HN 0.411 nan 8.190 nan 0.000 0.440 38 N N 3.305 122.058 118.700 0.088 0.000 2.422 38 N HA 0.789 5.531 4.740 0.003 0.000 0.266 38 N C 0.171 175.648 175.510 -0.056 0.000 1.007 38 N CA 0.477 53.525 53.050 -0.004 0.000 0.941 38 N CB 1.809 40.281 38.487 -0.025 0.000 1.115 38 N HN 1.258 nan 8.380 nan 0.000 0.492 39 G N -0.532 108.143 108.800 -0.207 0.000 2.548 39 G HA2 0.535 4.497 3.960 0.003 0.000 0.301 39 G HA3 0.535 4.497 3.960 0.003 0.000 0.301 39 G C -1.793 172.819 174.900 -0.480 0.000 1.349 39 G CA -0.337 44.600 45.100 -0.271 0.000 0.792 39 G HN 0.388 nan 8.290 nan 0.000 0.481 40 V N -0.463 119.249 119.914 -0.337 0.000 3.049 40 V HA 0.844 4.965 4.120 0.003 0.000 0.309 40 V C -1.935 174.312 176.094 0.255 0.000 1.148 40 V CA -0.981 61.255 62.300 -0.107 0.000 0.990 40 V CB 2.035 33.812 31.823 -0.076 0.000 1.039 40 V HN 0.942 nan 8.190 nan 0.000 0.430 41 F N 5.045 125.210 119.950 0.358 0.000 2.518 41 F HA 0.792 5.321 4.527 0.003 0.000 0.323 41 F C -0.990 175.085 175.800 0.457 0.000 1.129 41 F CA -0.591 57.710 58.000 0.501 0.000 0.920 41 F CB 2.022 41.370 39.000 0.580 0.000 1.160 41 F HN 0.371 nan 8.300 nan 0.000 0.440 42 V N 6.926 126.782 119.914 -0.097 0.000 2.448 42 V HA 0.520 4.642 4.120 0.003 0.000 0.295 42 V C -1.132 174.761 176.094 -0.336 0.000 1.025 42 V CA -0.718 61.538 62.300 -0.074 0.000 0.859 42 V CB 1.638 33.509 31.823 0.080 0.000 0.988 42 V HN 0.609 nan 8.190 nan 0.000 0.431 43 L N 6.058 127.211 121.223 -0.116 0.000 2.409 43 L HA 0.781 5.123 4.340 0.003 0.000 0.272 43 L C -0.871 176.108 176.870 0.182 0.000 0.980 43 L CA 0.180 55.013 54.840 -0.011 0.000 0.826 43 L CB 1.580 43.651 42.059 0.019 0.000 1.268 43 L HN 0.767 nan 8.230 nan 0.000 0.407 44 c N 3.973 122.713 118.600 0.234 0.000 2.369 44 c HA 0.539 5.110 4.570 0.003 0.000 0.322 44 c C -0.212 174.029 174.090 0.252 0.000 1.258 44 c CA -1.087 55.378 56.329 0.226 0.000 1.487 44 c CB 1.212 43.840 42.510 0.196 0.000 2.165 44 c HN 0.832 nan 8.230 nan 0.000 0.483 45 K N 2.258 122.762 120.400 0.172 0.000 2.227 45 K HA 0.439 4.761 4.320 0.003 0.000 0.280 45 K C 0.668 177.231 176.600 -0.061 0.000 1.041 45 K CA 0.193 56.466 56.287 -0.022 0.000 0.905 45 K CB 0.491 33.023 32.500 0.053 0.000 1.068 45 K HN 0.925 nan 8.250 nan 0.000 0.470 46 S N 0.875 116.481 115.700 -0.157 0.000 1.616 46 S HA -0.264 4.208 4.470 0.003 0.000 0.237 46 S C 0.019 174.661 174.600 0.069 0.000 0.811 46 S CA 1.658 59.813 58.200 -0.075 0.000 1.381 46 S CB -1.648 61.512 63.200 -0.066 0.000 1.728 46 S HN 0.978 nan 8.310 nan 0.000 0.522 47 S N -0.065 115.675 115.700 0.066 0.000 2.615 47 S HA 0.674 5.145 4.470 0.003 0.000 0.269 47 S C 0.501 175.080 174.600 -0.034 0.000 1.161 47 S CA 0.296 58.488 58.200 -0.014 0.000 0.817 47 S CB 1.428 64.602 63.200 -0.042 0.000 1.131 47 S HN 0.936 nan 8.310 nan 0.000 0.467 48 S N 0.405 116.023 115.700 -0.137 0.000 2.603 48 S HA 0.081 4.553 4.470 0.003 0.000 0.229 48 S C 1.045 175.619 174.600 -0.044 0.000 0.972 48 S CA -0.073 58.068 58.200 -0.097 0.000 0.935 48 S CB -0.451 62.662 63.200 -0.144 0.000 0.769 48 S HN 0.630 nan 8.310 nan 0.000 0.536 49 K N 1.497 121.876 120.400 -0.035 0.000 2.365 49 K HA 0.192 4.514 4.320 0.003 0.000 0.197 49 K C 0.083 176.684 176.600 0.001 0.000 1.042 49 K CA 0.289 56.565 56.287 -0.018 0.000 0.987 49 K CB 0.021 32.509 32.500 -0.020 0.000 0.779 49 K HN 0.317 nan 8.250 nan 0.000 0.484 50 S N 1.334 117.043 115.700 0.015 0.000 2.080 50 S HA 0.237 4.709 4.470 0.003 0.000 0.162 50 S C -0.497 174.141 174.600 0.064 0.000 1.618 50 S CA -0.704 57.517 58.200 0.035 0.000 1.200 50 S CB 0.244 63.467 63.200 0.037 0.000 1.135 50 S HN 0.123 nan 8.310 nan 0.000 0.455 51 c N 2.255 120.887 118.600 0.053 0.000 2.435 51 c HA 0.963 5.535 4.570 0.003 0.000 0.333 51 c C 0.742 174.866 174.090 0.056 0.000 1.202 51 c CA -0.538 55.835 56.329 0.073 0.000 1.830 51 c CB 0.711 43.255 42.510 0.056 0.000 2.326 51 c HN 0.797 nan 8.230 nan 0.000 0.507 52 A N 1.618 124.489 122.820 0.085 0.000 2.423 52 A HA 0.951 5.272 4.320 0.003 0.000 0.304 52 A C -0.516 177.117 177.584 0.081 0.000 1.104 52 A CA -0.345 51.694 52.037 0.004 0.000 0.757 52 A CB 1.835 20.775 19.000 -0.101 0.000 1.313 52 A HN 0.842 nan 8.150 nan 0.000 0.423 53 T N -0.783 113.759 114.554 -0.020 0.000 2.853 53 T HA 0.331 4.683 4.350 0.003 0.000 0.311 53 T C 0.533 175.279 174.700 0.078 0.000 1.307 53 T CA -0.016 62.185 62.100 0.168 0.000 1.019 53 T CB 1.069 70.014 68.868 0.129 0.000 1.264 53 T HN 0.833 nan 8.240 nan 0.000 0.497 54 N N 1.649 120.547 118.700 0.329 0.000 2.354 54 N HA -0.003 4.738 4.740 0.003 0.000 0.179 54 N C -0.140 175.394 175.510 0.040 0.000 1.021 54 N CA 0.681 53.853 53.050 0.203 0.000 0.887 54 N CB 0.198 38.889 38.487 0.339 0.000 0.974 54 N HN 0.606 nan 8.380 nan 0.000 0.437 55 D N -0.060 120.357 120.400 0.028 0.000 2.375 55 D HA 0.227 4.869 4.640 0.003 0.000 0.241 55 D C 0.873 177.177 176.300 0.006 0.000 1.361 55 D CA -0.423 53.568 54.000 -0.015 0.000 0.995 55 D CB 1.041 41.801 40.800 -0.066 0.000 1.312 55 D HN -0.093 nan 8.370 nan 0.000 0.576 56 L N 2.173 123.396 121.223 0.000 0.000 2.042 56 L HA -0.151 4.191 4.340 0.003 0.000 0.210 56 L C 2.476 179.355 176.870 0.014 0.000 1.076 56 L CA 1.636 56.481 54.840 0.008 0.000 0.749 56 L CB -0.252 41.805 42.059 -0.003 0.000 0.893 56 L HN 0.453 nan 8.230 nan 0.000 0.432 57 A N -0.070 122.754 122.820 0.006 0.000 1.865 57 A HA -0.265 4.056 4.320 0.003 0.000 0.217 57 A C 2.431 180.031 177.584 0.026 0.000 1.191 57 A CA 1.920 53.962 52.037 0.010 0.000 0.623 57 A CB -0.595 18.405 19.000 0.001 0.000 0.826 57 A HN 0.333 nan 8.150 nan 0.000 0.444 58 R N -0.611 119.906 120.500 0.028 0.000 2.115 58 R HA -0.020 4.322 4.340 0.003 0.000 0.226 58 R C 2.289 178.647 176.300 0.098 0.000 1.100 58 R CA 1.116 57.255 56.100 0.065 0.000 0.980 58 R CB -0.381 29.930 30.300 0.017 0.000 0.875 58 R HN 0.458 nan 8.270 nan 0.000 0.445 59 A N -0.022 122.842 122.820 0.073 0.000 1.958 59 A HA -0.166 4.156 4.320 0.003 0.000 0.221 59 A C 1.945 179.596 177.584 0.111 0.000 1.178 59 A CA 2.131 54.227 52.037 0.098 0.000 0.642 59 A CB -0.292 18.757 19.000 0.082 0.000 0.816 59 A HN 0.377 nan 8.150 nan 0.000 0.453 60 S N -0.994 114.754 115.700 0.080 0.000 2.556 60 S HA 0.146 4.618 4.470 0.003 0.000 0.216 60 S C 0.641 175.268 174.600 0.046 0.000 0.970 60 S CA -0.240 57.998 58.200 0.063 0.000 0.912 60 S CB 0.150 63.370 63.200 0.034 0.000 0.790 60 S HN 0.521 nan 8.310 nan 0.000 0.504 61 K N 2.167 122.598 120.400 0.052 0.000 2.295 61 K HA 0.175 4.496 4.320 0.003 0.000 0.270 61 K C -0.179 176.354 176.600 -0.112 0.000 1.011 61 K CA 0.302 56.549 56.287 -0.066 0.000 0.953 61 K CB 0.487 32.933 32.500 -0.090 0.000 0.956 61 K HN 0.274 nan 8.250 nan 0.000 0.477 62 E N 2.241 122.275 120.200 -0.277 0.000 2.156 62 E HA 0.208 4.559 4.350 0.003 0.000 0.279 62 E C -1.222 175.147 176.600 -0.385 0.000 0.965 62 E CA -0.462 55.848 56.400 -0.151 0.000 0.789 62 E CB 0.960 30.624 29.700 -0.060 0.000 1.098 62 E HN 0.331 nan 8.360 nan 0.000 0.397 63 Y N 0.989 121.423 120.300 0.223 0.000 2.524 63 Y HA 0.224 4.776 4.550 0.003 0.000 0.344 63 Y C 0.023 176.143 175.900 0.366 0.000 1.012 63 Y CA -1.354 56.889 58.100 0.238 0.000 1.068 63 Y CB 0.832 39.372 38.460 0.134 0.000 1.249 63 Y HN 0.314 nan 8.280 nan 0.000 0.468 64 L N 4.619 126.110 121.223 0.447 0.000 2.578 64 L HA -0.012 4.330 4.340 0.003 0.000 0.279 64 L C -1.472 175.744 176.870 0.577 0.000 1.227 64 L CA -1.397 53.676 54.840 0.389 0.000 0.900 64 L CB 0.206 42.438 42.059 0.288 0.000 1.144 64 L HN 0.528 nan 8.230 nan 0.000 0.496 65 P HA -0.012 nan 4.420 nan 0.000 0.225 65 P C 0.717 178.173 177.300 0.261 0.000 1.156 65 P CA 1.190 64.436 63.100 0.243 0.000 0.787 65 P CB 0.243 32.098 31.700 0.259 0.000 0.802 66 A N -0.301 122.743 122.820 0.374 0.000 5.700 66 A HA -0.295 4.026 4.320 0.003 0.000 0.288 66 A C 1.857 179.632 177.584 0.319 0.000 2.009 66 A CA 1.693 53.957 52.037 0.378 0.000 0.716 66 A CB -2.341 16.881 19.000 0.371 0.000 1.208 66 A HN 0.153 nan 8.150 nan 0.000 0.371 67 S N 0.399 116.233 115.700 0.223 0.000 2.547 67 S HA 0.009 4.480 4.470 0.003 0.000 0.235 67 S C 1.837 176.412 174.600 -0.042 0.000 0.980 67 S CA 1.884 60.114 58.200 0.050 0.000 0.941 67 S CB -0.783 62.454 63.200 0.062 0.000 0.763 67 S HN 1.576 nan 8.310 nan 0.000 0.532 68 T N -1.147 113.404 114.554 -0.006 0.000 3.007 68 T HA -0.007 4.344 4.350 0.003 0.000 0.270 68 T C 1.367 176.016 174.700 -0.084 0.000 1.107 68 T CA 0.411 62.462 62.100 -0.080 0.000 1.118 68 T CB -0.545 68.180 68.868 -0.239 0.000 0.889 68 T HN 0.335 nan 8.240 nan 0.000 0.506 69 F N 2.409 122.222 119.950 -0.228 0.000 2.333 69 F HA 0.173 4.702 4.527 0.003 0.000 0.300 69 F C 2.052 177.553 175.800 -0.498 0.000 1.083 69 F CA 0.400 58.185 58.000 -0.359 0.000 1.395 69 F CB -0.271 38.459 39.000 -0.449 0.000 1.056 69 F HN 0.100 nan 8.300 nan 0.000 0.529 70 K N 0.094 120.140 120.400 -0.591 0.000 2.211 70 K HA -0.185 4.137 4.320 0.003 0.000 0.204 70 K C 2.032 178.366 176.600 -0.443 0.000 1.047 70 K CA 1.630 57.463 56.287 -0.757 0.000 0.935 70 K CB -0.256 31.675 32.500 -0.948 0.000 0.728 70 K HN 0.359 nan 8.250 nan 0.000 0.452 71 I N 1.543 121.931 120.570 -0.303 0.000 2.113 71 I HA -0.209 3.962 4.170 0.003 0.000 0.238 71 I C -0.759 175.273 176.117 -0.141 0.000 1.070 71 I CA 1.191 62.424 61.300 -0.112 0.000 1.332 71 I CB -1.244 36.803 38.000 0.077 0.000 1.044 71 I HN 0.089 nan 8.210 nan 0.000 0.402 72 P HA -0.164 nan 4.420 nan 0.000 0.219 72 P C 1.109 178.168 177.300 -0.402 0.000 1.150 72 P CA 1.710 64.627 63.100 -0.304 0.000 0.814 72 P CB -0.380 30.877 31.700 -0.738 0.000 0.787 73 N N -0.034 118.219 118.700 -0.745 0.000 2.120 73 N HA -0.135 4.607 4.740 0.003 0.000 0.188 73 N C 1.849 177.281 175.510 -0.129 0.000 1.024 73 N CA 1.060 53.843 53.050 -0.445 0.000 0.852 73 N CB -0.184 38.024 38.487 -0.465 0.000 1.003 73 N HN -0.016 nan 8.380 nan 0.000 0.424 74 A N 1.074 123.871 122.820 -0.038 0.000 1.898 74 A HA -0.068 4.254 4.320 0.003 0.000 0.216 74 A C 2.081 179.659 177.584 -0.010 0.000 1.181 74 A CA 0.824 52.889 52.037 0.047 0.000 0.620 74 A CB -0.511 18.553 19.000 0.107 0.000 0.819 74 A HN 0.302 nan 8.150 nan 0.000 0.442 75 I N -0.370 120.188 120.570 -0.019 0.000 2.226 75 I HA -0.248 3.924 4.170 0.003 0.000 0.245 75 I C 2.257 178.332 176.117 -0.069 0.000 1.100 75 I CA 1.305 62.605 61.300 0.001 0.000 1.374 75 I CB -0.333 37.702 38.000 0.058 0.000 1.057 75 I HN 0.287 nan 8.210 nan 0.000 0.413 76 I N 0.722 121.204 120.570 -0.148 0.000 2.286 76 I HA -0.196 3.975 4.170 0.003 0.000 0.248 76 I C 2.691 178.645 176.117 -0.272 0.000 1.115 76 I CA 1.503 62.551 61.300 -0.421 0.000 1.392 76 I CB -0.872 36.883 38.000 -0.407 0.000 1.065 76 I HN 0.257 nan 8.210 nan 0.000 0.418 77 G N 1.161 109.878 108.800 -0.140 0.000 2.446 77 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 77 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 77 G C 1.709 176.575 174.900 -0.056 0.000 1.168 77 G CA 0.665 45.716 45.100 -0.081 0.000 0.771 77 G HN 0.263 nan 8.290 nan 0.000 0.551 78 L N -0.120 121.075 121.223 -0.047 0.000 2.056 78 L HA -0.011 4.331 4.340 0.003 0.000 0.207 78 L C 2.981 179.831 176.870 -0.032 0.000 1.078 78 L CA 0.922 55.746 54.840 -0.027 0.000 0.749 78 L CB -0.271 41.779 42.059 -0.014 0.000 0.901 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 E N -0.079 120.082 120.200 -0.065 0.000 2.051 79 E HA -0.198 4.154 4.350 0.003 0.000 0.192 79 E C 2.267 178.866 176.600 -0.002 0.000 0.991 79 E CA 2.042 58.424 56.400 -0.031 0.000 0.799 79 E CB -0.355 29.292 29.700 -0.089 0.000 0.748 79 E HN 0.561 nan 8.360 nan 0.000 0.449 80 T N -3.235 111.292 114.554 -0.046 0.000 3.023 80 T HA 0.112 4.463 4.350 0.003 0.000 0.266 80 T C 1.553 176.262 174.700 0.014 0.000 1.093 80 T CA 1.252 63.359 62.100 0.011 0.000 1.129 80 T CB 0.154 69.023 68.868 0.002 0.000 0.899 80 T HN 0.275 nan 8.240 nan 0.000 0.491 81 G N 0.012 108.811 108.800 -0.001 0.000 2.176 81 G HA2 -0.287 3.674 3.960 0.003 0.000 0.232 81 G HA3 -0.287 3.674 3.960 0.003 0.000 0.232 81 G C 0.906 175.809 174.900 0.005 0.000 0.986 81 G CA 0.167 45.270 45.100 0.004 0.000 0.643 81 G HN 0.491 nan 8.290 nan 0.000 0.522 82 V N 0.691 120.607 119.914 0.003 0.000 2.392 82 V HA 0.038 4.159 4.120 0.003 0.000 0.249 82 V C 1.685 177.795 176.094 0.027 0.000 1.059 82 V CA 1.977 64.285 62.300 0.012 0.000 1.051 82 V CB -0.216 31.609 31.823 0.004 0.000 0.658 82 V HN 0.515 nan 8.190 nan 0.000 0.455 83 I N 0.320 120.904 120.570 0.025 0.000 2.331 83 I HA 0.180 4.352 4.170 0.003 0.000 0.292 83 I C 1.241 177.357 176.117 -0.001 0.000 0.998 83 I CA 0.002 61.329 61.300 0.045 0.000 1.267 83 I CB 1.391 39.438 38.000 0.078 0.000 1.386 83 I HN 0.025 nan 8.210 nan 0.000 0.476 84 K N 5.483 125.865 120.400 -0.030 0.000 2.044 84 K HA -0.059 4.262 4.320 0.003 0.000 0.204 84 K C 0.197 176.776 176.600 -0.035 0.000 1.049 84 K CA 1.349 57.616 56.287 -0.033 0.000 0.945 84 K CB 0.271 32.743 32.500 -0.045 0.000 0.724 84 K HN 0.904 nan 8.250 nan 0.000 0.440 85 N N -2.559 116.110 118.700 -0.051 0.000 3.308 85 N HA -0.053 4.689 4.740 0.003 0.000 0.276 85 N C -0.041 175.416 175.510 -0.087 0.000 1.533 85 N CA -0.554 52.459 53.050 -0.061 0.000 0.878 85 N CB 0.585 39.039 38.487 -0.055 0.000 1.566 85 N HN -0.006 nan 8.380 nan 0.000 0.546 86 E N -1.672 118.431 120.200 -0.161 0.000 2.204 86 E HA -0.187 4.165 4.350 0.003 0.000 0.195 86 E C 0.159 176.648 176.600 -0.186 0.000 0.990 86 E CA 1.132 57.404 56.400 -0.215 0.000 0.821 86 E CB -0.368 29.106 29.700 -0.376 0.000 0.750 86 E HN 0.500 nan 8.360 nan 0.000 0.477 87 H N 0.514 119.562 119.070 -0.037 0.000 2.505 87 H HA 0.186 4.744 4.556 0.003 0.000 0.289 87 H C 0.018 175.281 175.328 -0.108 0.000 1.052 87 H CA -0.188 55.830 56.048 -0.050 0.000 1.156 87 H CB -0.092 29.649 29.762 -0.036 0.000 1.507 87 H HN 0.270 nan 8.280 nan 0.000 0.548 88 Q N 1.177 120.927 119.800 -0.083 0.000 2.361 88 Q HA 0.182 4.524 4.340 0.003 0.000 0.276 88 Q C -0.633 175.129 176.000 -0.398 0.000 1.022 88 Q CA -0.068 55.573 55.803 -0.270 0.000 0.898 88 Q CB 0.775 29.263 28.738 -0.417 0.000 1.246 88 Q HN 0.009 nan 8.270 nan 0.000 0.410 89 V N 5.281 124.974 119.914 -0.369 0.000 2.435 89 V HA 0.308 4.429 4.120 0.003 0.000 0.290 89 V C -0.722 175.139 176.094 -0.388 0.000 1.030 89 V CA -0.470 61.661 62.300 -0.281 0.000 0.881 89 V CB 0.978 32.744 31.823 -0.096 0.000 0.983 89 V HN 0.645 nan 8.190 nan 0.000 0.445 90 F N 3.937 123.904 119.950 0.028 0.000 2.335 90 F HA 0.447 4.976 4.527 0.003 0.000 0.365 90 F C 0.749 176.591 175.800 0.070 0.000 1.122 90 F CA -0.539 57.476 58.000 0.024 0.000 1.151 90 F CB 0.649 39.644 39.000 -0.008 0.000 1.282 90 F HN 0.316 nan 8.300 nan 0.000 0.513 91 K N 2.343 122.855 120.400 0.188 0.000 2.218 91 K HA 0.094 4.416 4.320 0.003 0.000 0.276 91 K C -0.619 176.133 176.600 0.252 0.000 1.022 91 K CA -0.764 55.631 56.287 0.181 0.000 0.946 91 K CB 1.032 33.589 32.500 0.096 0.000 1.000 91 K HN 0.552 nan 8.250 nan 0.000 0.468 92 W N 3.034 124.384 121.300 0.084 0.000 2.253 92 W HA 0.048 4.710 4.660 0.003 0.000 0.322 92 W C 0.978 177.536 176.519 0.065 0.000 1.342 92 W CA 0.226 57.621 57.345 0.083 0.000 1.218 92 W CB -0.225 29.288 29.460 0.088 0.000 1.205 92 W HN 0.908 nan 8.180 nan 0.000 0.551 93 D N 4.077 124.308 120.400 -0.280 0.000 2.182 93 D HA 0.214 4.856 4.640 0.003 0.000 0.201 93 D C 1.210 177.038 176.300 -0.787 0.000 0.986 93 D CA 1.785 55.548 54.000 -0.395 0.000 0.847 93 D CB -0.788 39.898 40.800 -0.191 0.000 0.942 93 D HN 1.306 nan 8.370 nan 0.000 0.467 99 M N 0.191 119.466 119.600 -0.541 0.000 2.326 99 M HA 0.419 4.900 4.480 0.003 0.000 0.306 99 M C 0.519 176.522 176.300 -0.495 0.000 1.054 99 M CA -0.394 54.459 55.300 -0.745 0.000 0.922 99 M CB 1.624 33.217 32.600 -1.678 0.000 1.632 99 M HN 0.261 nan 8.290 nan 0.000 0.436 100 K N 1.373 121.568 120.400 -0.341 0.000 2.026 100 K HA -0.122 4.200 4.320 0.003 0.000 0.208 100 K C 1.607 178.073 176.600 -0.223 0.000 1.048 100 K CA 1.860 58.002 56.287 -0.242 0.000 0.929 100 K CB 0.235 32.631 32.500 -0.173 0.000 0.713 100 K HN 0.612 nan 8.250 nan 0.000 0.439 101 Q N -0.871 118.806 119.800 -0.204 0.000 2.156 101 Q HA -0.214 4.128 4.340 0.003 0.000 0.211 101 Q C 1.088 177.167 176.000 0.131 0.000 0.995 101 Q CA 1.712 57.492 55.803 -0.039 0.000 0.877 101 Q CB -0.126 28.626 28.738 0.022 0.000 0.920 101 Q HN 0.458 nan 8.270 nan 0.000 0.416 102 W N 0.220 121.458 121.300 -0.103 0.000 3.292 102 W HA 0.087 4.748 4.660 0.003 0.000 0.263 102 W C 0.430 176.782 176.519 -0.277 0.000 1.318 102 W CA 0.177 57.465 57.345 -0.096 0.000 1.663 102 W CB -0.134 29.317 29.460 -0.016 0.000 1.114 102 W HN 0.202 nan 8.180 nan 0.000 0.706 103 E N -0.141 119.850 120.200 -0.349 0.000 2.569 103 E HA 0.248 4.600 4.350 0.003 0.000 0.205 103 E C 1.139 177.205 176.600 -0.889 0.000 1.006 103 E CA -0.031 55.639 56.400 -1.217 0.000 0.985 103 E CB 0.225 29.217 29.700 -1.180 0.000 1.060 103 E HN 0.012 nan 8.360 nan 0.000 0.460 104 R N 1.137 121.474 120.500 -0.272 0.000 2.803 104 R HA 0.344 4.686 4.340 0.003 0.000 0.276 104 R C -0.867 175.510 176.300 0.129 0.000 0.978 104 R CA -0.795 55.282 56.100 -0.038 0.000 0.939 104 R CB 0.395 30.680 30.300 -0.024 0.000 1.179 104 R HN -0.091 nan 8.270 nan 0.000 0.472 105 D N 1.033 121.534 120.400 0.168 0.000 2.345 105 D HA 0.518 5.159 4.640 0.003 0.000 0.247 105 D C -0.177 176.219 176.300 0.160 0.000 1.108 105 D CA 0.168 54.280 54.000 0.187 0.000 0.894 105 D CB 1.061 41.953 40.800 0.153 0.000 1.203 105 D HN 0.426 nan 8.370 nan 0.000 0.430 106 L N 0.827 122.173 121.223 0.206 0.000 2.371 106 L HA 0.420 4.761 4.340 0.003 0.000 0.262 106 L C 0.654 177.676 176.870 0.253 0.000 1.006 106 L CA -0.940 54.028 54.840 0.214 0.000 0.818 106 L CB 2.222 44.417 42.059 0.227 0.000 1.354 106 L HN 0.389 nan 8.230 nan 0.000 0.415 107 T N -1.672 113.002 114.554 0.200 0.000 2.788 107 T HA 0.204 4.555 4.350 0.003 0.000 0.280 107 T C 0.908 175.796 174.700 0.314 0.000 0.984 107 T CA -0.635 61.577 62.100 0.187 0.000 0.972 107 T CB 1.065 70.013 68.868 0.135 0.000 1.039 107 T HN 0.448 nan 8.240 nan 0.000 0.530 108 L N 0.444 121.855 121.223 0.313 0.000 2.013 108 L HA -0.031 4.311 4.340 0.003 0.000 0.212 108 L C 2.879 179.888 176.870 0.232 0.000 1.073 108 L CA 1.939 56.998 54.840 0.366 0.000 0.753 108 L CB -1.071 41.139 42.059 0.252 0.000 0.890 108 L HN 0.863 nan 8.230 nan 0.000 0.432 109 R N -0.805 119.796 120.500 0.169 0.000 2.083 109 R HA -0.150 4.192 4.340 0.003 0.000 0.237 109 R C 2.211 178.588 176.300 0.128 0.000 1.137 109 R CA 1.651 57.826 56.100 0.126 0.000 0.951 109 R CB -0.948 29.410 30.300 0.097 0.000 0.851 109 R HN 0.535 nan 8.270 nan 0.000 0.434 110 G N -0.061 108.823 108.800 0.139 0.000 2.446 110 G HA2 -0.312 3.649 3.960 0.003 0.000 0.217 110 G HA3 -0.312 3.649 3.960 0.003 0.000 0.217 110 G C 1.547 176.537 174.900 0.150 0.000 1.168 110 G CA 0.888 46.067 45.100 0.132 0.000 0.771 110 G HN 0.519 nan 8.290 nan 0.000 0.551 111 A N 0.467 123.398 122.820 0.185 0.000 1.978 111 A HA 0.043 4.365 4.320 0.003 0.000 0.220 111 A C 2.402 180.145 177.584 0.265 0.000 1.170 111 A CA 1.307 53.461 52.037 0.196 0.000 0.636 111 A CB -0.298 18.729 19.000 0.044 0.000 0.810 111 A HN 0.416 nan 8.150 nan 0.000 0.448 112 I N -0.972 119.722 120.570 0.206 0.000 2.286 112 I HA -0.224 3.947 4.170 0.003 0.000 0.245 112 I C 2.517 178.657 176.117 0.039 0.000 1.104 112 I CA 1.181 62.527 61.300 0.077 0.000 1.397 112 I CB -0.282 37.767 38.000 0.081 0.000 1.072 112 I HN 0.412 nan 8.210 nan 0.000 0.417 113 Q N 0.229 120.073 119.800 0.075 0.000 2.424 113 Q HA 0.061 4.402 4.340 0.003 0.000 0.204 113 Q C 0.437 176.482 176.000 0.075 0.000 0.933 113 Q CA 0.428 56.271 55.803 0.066 0.000 0.929 113 Q CB 0.731 29.506 28.738 0.062 0.000 1.037 113 Q HN 0.465 nan 8.270 nan 0.000 0.511 114 V N -3.459 116.512 119.914 0.095 0.000 3.126 114 V HA 0.526 4.647 4.120 0.003 0.000 0.314 114 V C -0.178 176.005 176.094 0.148 0.000 1.138 114 V CA -1.165 61.201 62.300 0.110 0.000 1.034 114 V CB 1.853 33.740 31.823 0.107 0.000 1.075 114 V HN -0.068 nan 8.190 nan 0.000 0.442 115 S N 1.320 117.140 115.700 0.199 0.000 2.537 115 S HA 0.595 5.067 4.470 0.003 0.000 0.286 115 S C 0.285 175.102 174.600 0.362 0.000 1.299 115 S CA 0.322 58.711 58.200 0.315 0.000 1.067 115 S CB 0.006 63.465 63.200 0.432 0.000 0.864 115 S HN 2.293 nan 8.310 nan 0.000 0.494 116 A N 4.938 127.854 122.820 0.159 0.000 3.426 116 A HA 0.391 4.713 4.320 0.003 0.000 0.222 116 A C 0.710 178.126 177.584 -0.280 0.000 1.090 116 A CA -0.457 51.543 52.037 -0.062 0.000 1.026 116 A CB -0.286 18.767 19.000 0.088 0.000 1.342 116 A HN 0.672 nan 8.150 nan 0.000 0.695 117 V N 0.787 120.236 119.914 -0.775 0.000 2.287 117 V HA -0.146 3.975 4.120 0.003 0.000 0.248 117 V C -0.255 175.592 176.094 -0.413 0.000 1.053 117 V CA 2.840 64.787 62.300 -0.589 0.000 1.027 117 V CB -0.981 30.291 31.823 -0.918 0.000 0.646 117 V HN 0.537 nan 8.190 nan 0.000 0.447 118 P HA -0.086 nan 4.420 nan 0.000 0.218 118 P C 1.868 179.077 177.300 -0.153 0.000 1.149 118 P CA 1.073 64.025 63.100 -0.246 0.000 0.817 118 P CB -0.047 31.559 31.700 -0.158 0.000 0.785 119 V N -1.336 118.457 119.914 -0.202 0.000 2.261 119 V HA -0.224 3.897 4.120 0.003 0.000 0.246 119 V C 2.092 177.912 176.094 -0.456 0.000 1.047 119 V CA 1.839 63.922 62.300 -0.362 0.000 1.015 119 V CB -1.303 30.184 31.823 -0.561 0.000 0.642 119 V HN -0.007 nan 8.190 nan 0.000 0.446 120 F N 0.075 119.890 119.950 -0.226 0.000 2.259 120 F HA -0.109 4.419 4.527 0.003 0.000 0.298 120 F C 2.588 178.383 175.800 -0.009 0.000 1.088 120 F CA 1.226 59.116 58.000 -0.183 0.000 1.358 120 F CB -0.433 38.417 39.000 -0.250 0.000 1.040 120 F HN 0.148 nan 8.300 nan 0.000 0.505 121 Q N -0.372 119.544 119.800 0.193 0.000 2.124 121 Q HA -0.273 4.068 4.340 0.003 0.000 0.202 121 Q C 2.119 178.191 176.000 0.119 0.000 0.977 121 Q CA 1.626 57.562 55.803 0.221 0.000 0.850 121 Q CB -0.276 28.520 28.738 0.097 0.000 0.901 121 Q HN 0.322 nan 8.270 nan 0.000 0.429 122 Q N 0.934 120.745 119.800 0.018 0.000 2.123 122 Q HA -0.076 4.265 4.340 0.003 0.000 0.199 122 Q C 1.732 177.728 176.000 -0.006 0.000 0.966 122 Q CA 1.222 57.026 55.803 0.003 0.000 0.845 122 Q CB -0.085 28.638 28.738 -0.024 0.000 0.907 122 Q HN 0.393 nan 8.270 nan 0.000 0.439 123 I N 0.180 120.700 120.570 -0.083 0.000 2.179 123 I HA -0.296 3.876 4.170 0.003 0.000 0.242 123 I C 2.202 178.337 176.117 0.031 0.000 1.088 123 I CA 1.113 62.364 61.300 -0.083 0.000 1.357 123 I CB -0.516 37.328 38.000 -0.260 0.000 1.051 123 I HN 0.302 nan 8.210 nan 0.000 0.409 124 A N 0.729 123.619 122.820 0.117 0.000 1.902 124 A HA -0.210 4.112 4.320 0.003 0.000 0.217 124 A C 2.401 180.115 177.584 0.217 0.000 1.181 124 A CA 1.490 53.676 52.037 0.248 0.000 0.623 124 A CB -0.589 18.685 19.000 0.456 0.000 0.818 124 A HN 0.306 nan 8.150 nan 0.000 0.443 125 R N -0.383 120.218 120.500 0.169 0.000 2.091 125 R HA -0.148 4.194 4.340 0.003 0.000 0.238 125 R C 2.109 178.463 176.300 0.090 0.000 1.136 125 R CA 1.658 57.831 56.100 0.123 0.000 0.959 125 R CB -0.337 30.017 30.300 0.089 0.000 0.856 125 R HN 0.696 nan 8.270 nan 0.000 0.437 126 E N 0.063 120.305 120.200 0.071 0.000 2.106 126 E HA -0.128 4.224 4.350 0.003 0.000 0.192 126 E C 2.091 178.725 176.600 0.057 0.000 0.984 126 E CA 1.082 57.514 56.400 0.053 0.000 0.806 126 E CB 0.032 29.753 29.700 0.036 0.000 0.750 126 E HN 0.086 nan 8.360 nan 0.000 0.458 127 V N 0.548 120.503 119.914 0.068 0.000 2.255 127 V HA -0.155 3.966 4.120 0.003 0.000 0.247 127 V C 1.216 177.362 176.094 0.086 0.000 1.051 127 V CA 1.534 63.878 62.300 0.073 0.000 1.018 127 V CB -1.141 30.733 31.823 0.085 0.000 0.641 127 V HN 0.558 nan 8.190 nan 0.000 0.445 128 G N -0.664 108.199 108.800 0.105 0.000 2.730 128 G HA2 -0.235 3.727 3.960 0.003 0.000 0.686 128 G HA3 -0.235 3.727 3.960 0.003 0.000 0.686 128 G C 0.304 175.252 174.900 0.080 0.000 1.343 128 G CA 0.238 45.392 45.100 0.088 0.000 0.826 128 G HN 0.429 nan 8.290 nan 0.000 0.582 129 E N -0.579 119.650 120.200 0.050 0.000 2.107 129 E HA -0.028 4.324 4.350 0.003 0.000 0.191 129 E C 2.546 179.141 176.600 -0.009 0.000 0.982 129 E CA 1.731 58.134 56.400 0.006 0.000 0.809 129 E CB -0.065 29.627 29.700 -0.014 0.000 0.756 129 E HN 0.507 nan 8.360 nan 0.000 0.459 130 V N 1.222 121.138 119.914 0.004 0.000 2.261 130 V HA -0.248 3.873 4.120 0.003 0.000 0.246 130 V C 2.527 178.624 176.094 0.004 0.000 1.047 130 V CA 2.180 64.476 62.300 -0.006 0.000 1.015 130 V CB -0.554 31.267 31.823 -0.004 0.000 0.642 130 V HN 0.272 nan 8.190 nan 0.000 0.446 131 R N -0.989 119.536 120.500 0.043 0.000 2.081 131 R HA -0.171 4.170 4.340 0.003 0.000 0.235 131 R C 2.278 178.679 176.300 0.168 0.000 1.131 131 R CA 1.834 57.995 56.100 0.103 0.000 0.960 131 R CB -0.436 29.954 30.300 0.150 0.000 0.856 131 R HN 0.393 nan 8.270 nan 0.000 0.436 132 M N 0.989 120.660 119.600 0.118 0.000 2.065 132 M HA -0.231 4.251 4.480 0.003 0.000 0.259 132 M C 2.196 178.518 176.300 0.037 0.000 1.069 132 M CA 1.814 57.180 55.300 0.110 0.000 1.110 132 M CB -0.270 32.383 32.600 0.088 0.000 1.328 132 M HN -0.080 nan 8.290 nan 0.000 0.405 133 Q N 0.123 119.905 119.800 -0.030 0.000 2.096 133 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 133 Q C 2.038 177.999 176.000 -0.066 0.000 0.982 133 Q CA 2.494 58.261 55.803 -0.059 0.000 0.850 133 Q CB -0.336 28.360 28.738 -0.070 0.000 0.901 133 Q HN 0.623 nan 8.270 nan 0.000 0.422 134 K N -1.383 118.962 120.400 -0.091 0.000 2.026 134 K HA -0.200 4.121 4.320 0.003 0.000 0.208 134 K C 1.789 178.213 176.600 -0.294 0.000 1.048 134 K CA 1.550 57.716 56.287 -0.202 0.000 0.929 134 K CB -0.332 31.983 32.500 -0.309 0.000 0.713 134 K HN 0.255 nan 8.250 nan 0.000 0.439 135 Y N 1.073 121.227 120.300 -0.243 0.000 2.242 135 Y HA -0.088 4.464 4.550 0.003 0.000 0.291 135 Y C 1.925 177.462 175.900 -0.604 0.000 1.137 135 Y CA 1.097 58.880 58.100 -0.529 0.000 1.181 135 Y CB -0.043 38.073 38.460 -0.572 0.000 0.989 135 Y HN 0.021 nan 8.280 nan 0.000 0.527 136 L N -0.090 121.064 121.223 -0.115 0.000 2.201 136 L HA -0.218 4.123 4.340 0.003 0.000 0.212 136 L C 2.427 179.340 176.870 0.071 0.000 1.105 136 L CA 1.463 56.322 54.840 0.031 0.000 0.775 136 L CB -0.462 41.669 42.059 0.121 0.000 0.913 136 L HN 0.181 nan 8.230 nan 0.000 0.440 137 K N 1.013 121.405 120.400 -0.012 0.000 2.025 137 K HA -0.179 4.143 4.320 0.003 0.000 0.207 137 K C 2.116 178.735 176.600 0.031 0.000 1.049 137 K CA 1.298 57.589 56.287 0.006 0.000 0.933 137 K CB 0.079 32.554 32.500 -0.041 0.000 0.714 137 K HN 0.109 nan 8.250 nan 0.000 0.438 138 K N -0.211 120.164 120.400 -0.042 0.000 2.103 138 K HA -0.112 4.210 4.320 0.003 0.000 0.207 138 K C 1.778 178.555 176.600 0.294 0.000 1.048 138 K CA 1.613 57.924 56.287 0.041 0.000 0.930 138 K CB -0.110 32.347 32.500 -0.073 0.000 0.716 138 K HN 0.247 nan 8.250 nan 0.000 0.444 139 F N 0.556 120.615 119.950 0.181 0.000 2.789 139 F HA 0.040 4.569 4.527 0.003 0.000 0.300 139 F C 0.481 176.434 175.800 0.254 0.000 1.132 139 F CA -0.507 57.656 58.000 0.272 0.000 1.404 139 F CB 0.180 39.384 39.000 0.339 0.000 1.114 139 F HN -0.166 nan 8.300 nan 0.000 0.584 140 S N 0.188 116.087 115.700 0.332 0.000 3.550 140 S HA -0.306 4.166 4.470 0.003 0.000 0.372 140 S C -0.349 174.390 174.600 0.232 0.000 0.966 140 S CA 0.124 58.456 58.200 0.221 0.000 1.229 140 S CB -2.210 61.088 63.200 0.162 0.000 0.917 140 S HN 0.476 nan 8.310 nan 0.000 0.496 141 Y N 2.191 122.570 120.300 0.132 0.000 2.650 141 Y HA 0.446 4.998 4.550 0.003 0.000 0.343 141 Y C 1.204 177.144 175.900 0.066 0.000 1.078 141 Y CA 1.049 59.186 58.100 0.062 0.000 1.356 141 Y CB -0.215 38.282 38.460 0.062 0.000 1.204 141 Y HN 0.652 nan 8.280 nan 0.000 0.508 142 G N 4.612 113.319 108.800 -0.155 0.000 2.574 142 G HA2 -0.476 3.486 3.960 0.003 0.000 0.286 142 G HA3 -0.476 3.486 3.960 0.003 0.000 0.286 142 G C 0.825 175.735 174.900 0.018 0.000 1.212 142 G CA 0.604 45.650 45.100 -0.090 0.000 0.979 142 G HN 0.871 nan 8.290 nan 0.000 0.557 143 N N 0.967 119.688 118.700 0.035 0.000 2.467 143 N HA 0.017 4.759 4.740 0.003 0.000 0.184 143 N C 1.249 176.790 175.510 0.052 0.000 1.106 143 N CA 1.533 54.605 53.050 0.037 0.000 0.892 143 N CB -0.189 38.313 38.487 0.025 0.000 0.969 143 N HN 1.050 nan 8.380 nan 0.000 0.454 144 Q N -1.143 118.715 119.800 0.096 0.000 2.468 144 Q HA -0.266 4.076 4.340 0.003 0.000 0.256 144 Q C -0.961 175.044 176.000 0.009 0.000 0.984 144 Q CA 0.833 56.687 55.803 0.085 0.000 1.110 144 Q CB -2.481 26.296 28.738 0.065 0.000 1.527 144 Q HN 0.713 nan 8.270 nan 0.000 0.535 145 N N 0.886 119.591 118.700 0.009 0.000 2.437 145 N HA 0.360 5.101 4.740 0.003 0.000 0.243 145 N C 0.804 176.261 175.510 -0.087 0.000 1.041 145 N CA -0.140 52.890 53.050 -0.033 0.000 0.940 145 N CB 0.485 38.970 38.487 -0.002 0.000 1.133 145 N HN 0.369 nan 8.380 nan 0.000 0.506 146 I N 1.070 121.502 120.570 -0.230 0.000 3.941 146 I HA 0.239 4.410 4.170 0.003 0.000 0.335 146 I C 0.550 176.518 176.117 -0.248 0.000 1.402 146 I CA -0.631 60.364 61.300 -0.508 0.000 1.112 146 I CB -0.019 37.354 38.000 -1.046 0.000 1.043 146 I HN 0.254 nan 8.210 nan 0.000 0.395 147 S N 0.890 116.529 115.700 -0.101 0.000 2.600 147 S HA 0.576 5.048 4.470 0.003 0.000 0.265 147 S C 1.135 175.747 174.600 0.020 0.000 1.325 147 S CA 0.506 58.684 58.200 -0.037 0.000 1.002 147 S CB 1.153 64.335 63.200 -0.031 0.000 0.921 147 S HN 0.957 nan 8.310 nan 0.000 0.554 148 G N -0.151 108.659 108.800 0.016 0.000 2.192 148 G HA2 0.371 4.333 3.960 0.003 0.000 0.193 148 G HA3 0.371 4.333 3.960 0.003 0.000 0.193 148 G C 0.847 175.750 174.900 0.005 0.000 0.999 148 G CA -0.008 45.098 45.100 0.010 0.000 0.659 148 G HN 2.490 nan 8.290 nan 0.000 0.503 149 G N -1.226 107.599 108.800 0.040 0.000 3.101 149 G HA2 0.289 4.250 3.960 0.003 0.000 0.672 149 G HA3 0.289 4.250 3.960 0.003 0.000 0.672 149 G C 0.376 175.354 174.900 0.131 0.000 1.331 149 G CA -0.010 45.112 45.100 0.036 0.000 0.925 149 G HN 1.346 nan 8.290 nan 0.000 0.596 150 I N 0.947 121.611 120.570 0.156 0.000 2.423 150 I HA -0.025 4.147 4.170 0.003 0.000 0.254 150 I C 1.907 178.228 176.117 0.341 0.000 1.151 150 I CA 2.413 63.898 61.300 0.308 0.000 1.421 150 I CB 0.110 38.234 38.000 0.207 0.000 1.079 150 I HN 0.608 nan 8.210 nan 0.000 0.431 151 D N -0.342 120.107 120.400 0.082 0.000 2.402 151 D HA 0.011 4.653 4.640 0.003 0.000 0.216 151 D C 1.076 177.050 176.300 -0.542 0.000 1.128 151 D CA 0.074 54.064 54.000 -0.017 0.000 0.833 151 D CB -0.255 40.569 40.800 0.040 0.000 0.971 151 D HN 0.558 nan 8.370 nan 0.000 0.503 152 K N 0.289 120.221 120.400 -0.780 0.000 2.614 152 K HA 0.026 4.348 4.320 0.003 0.000 0.198 152 K C 0.687 176.695 176.600 -0.986 0.000 1.338 152 K CA -0.372 55.259 56.287 -1.094 0.000 1.066 152 K CB -1.151 31.033 32.500 -0.526 0.000 1.119 152 K HN 0.093 nan 8.250 nan 0.000 0.609 153 F N 1.171 120.758 119.950 -0.605 0.000 2.202 153 F HA -0.019 4.510 4.527 0.003 0.000 0.301 153 F C 1.749 177.370 175.800 -0.300 0.000 1.082 153 F CA 0.818 58.626 58.000 -0.320 0.000 1.313 153 F CB -0.895 38.018 39.000 -0.144 0.000 1.024 153 F HN 0.186 nan 8.300 nan 0.000 0.495 154 W N 0.065 120.944 121.300 -0.702 0.000 2.905 154 W HA 0.259 4.921 4.660 0.003 0.000 0.251 154 W C 1.301 177.721 176.519 -0.166 0.000 1.305 154 W CA 0.219 57.286 57.345 -0.464 0.000 1.465 154 W CB -0.604 28.398 29.460 -0.764 0.000 1.122 154 W HN 0.162 nan 8.180 nan 0.000 0.659 155 L N 0.747 121.628 121.223 -0.571 0.000 2.586 155 L HA 0.310 4.652 4.340 0.003 0.000 0.204 155 L C 1.494 178.242 176.870 -0.203 0.000 1.053 155 L CA 1.430 56.084 54.840 -0.310 0.000 0.856 155 L CB -0.306 41.482 42.059 -0.451 0.000 1.192 155 L HN 0.037 nan 8.230 nan 0.000 0.484 156 E N -1.090 118.953 120.200 -0.260 0.000 2.714 156 E HA 0.362 4.714 4.350 0.003 0.000 0.219 156 E C 0.709 177.252 176.600 -0.094 0.000 0.979 156 E CA 0.301 56.619 56.400 -0.137 0.000 1.092 156 E CB 0.681 30.303 29.700 -0.131 0.000 1.049 156 E HN 0.405 nan 8.360 nan 0.000 0.487 157 G N 0.844 109.589 108.800 -0.092 0.000 2.849 157 G HA2 0.055 4.017 3.960 0.003 0.000 0.174 157 G HA3 0.055 4.017 3.960 0.003 0.000 0.174 157 G C 0.598 175.513 174.900 0.025 0.000 1.370 157 G CA -0.198 44.891 45.100 -0.017 0.000 1.040 157 G HN -0.086 nan 8.290 nan 0.000 0.582 158 Q N -0.915 118.917 119.800 0.053 0.000 2.319 158 Q HA 0.180 4.521 4.340 0.003 0.000 0.202 158 Q C 0.381 176.424 176.000 0.070 0.000 0.896 158 Q CA -0.452 55.378 55.803 0.045 0.000 0.942 158 Q CB 0.385 29.136 28.738 0.022 0.000 1.083 158 Q HN 0.252 nan 8.270 nan 0.000 0.510 159 L N 2.232 123.529 121.223 0.122 0.000 2.416 159 L HA 0.125 4.466 4.340 0.003 0.000 0.272 159 L C -0.441 176.521 176.870 0.153 0.000 1.161 159 L CA 0.688 55.622 54.840 0.157 0.000 0.845 159 L CB 0.337 42.553 42.059 0.260 0.000 1.119 159 L HN -0.103 nan 8.230 nan 0.000 0.464 160 R N 5.936 126.517 120.500 0.134 0.000 2.651 160 R HA 0.615 4.957 4.340 0.003 0.000 0.278 160 R C -1.496 174.861 176.300 0.094 0.000 1.010 160 R CA -0.690 55.487 56.100 0.129 0.000 0.896 160 R CB 1.874 32.206 30.300 0.053 0.000 1.211 160 R HN 0.793 nan 8.270 nan 0.000 0.456 161 I N 0.496 121.153 120.570 0.144 0.000 2.752 161 I HA 0.292 4.464 4.170 0.003 0.000 0.295 161 I C -0.278 176.001 176.117 0.269 0.000 1.219 161 I CA -0.343 60.982 61.300 0.042 0.000 1.030 161 I CB 2.317 40.145 38.000 -0.285 0.000 1.259 161 I HN 0.801 nan 8.210 nan 0.000 0.423 162 S N 5.193 121.010 115.700 0.194 0.000 2.652 162 S HA 0.569 5.040 4.470 0.003 0.000 0.270 162 S C 1.078 175.915 174.600 0.395 0.000 1.243 162 S CA 0.070 58.454 58.200 0.306 0.000 0.999 162 S CB 1.789 65.083 63.200 0.156 0.000 0.973 162 S HN 0.841 nan 8.310 nan 0.000 0.544 163 A N 1.530 124.620 122.820 0.450 0.000 1.933 163 A HA 0.016 4.338 4.320 0.003 0.000 0.218 163 A C 2.123 179.854 177.584 0.246 0.000 1.175 163 A CA 1.604 53.905 52.037 0.439 0.000 0.628 163 A CB -1.311 17.892 19.000 0.339 0.000 0.814 163 A HN 0.808 nan 8.150 nan 0.000 0.444 164 V N 0.561 120.577 119.914 0.170 0.000 2.295 164 V HA -0.306 3.816 4.120 0.003 0.000 0.246 164 V C 2.345 178.484 176.094 0.074 0.000 1.049 164 V CA 2.326 64.687 62.300 0.101 0.000 1.024 164 V CB -1.017 30.850 31.823 0.073 0.000 0.648 164 V HN 0.794 nan 8.190 nan 0.000 0.447 165 N N -0.904 117.837 118.700 0.068 0.000 2.244 165 N HA -0.195 4.547 4.740 0.003 0.000 0.183 165 N C 1.983 177.510 175.510 0.028 0.000 1.016 165 N CA 0.750 53.813 53.050 0.023 0.000 0.866 165 N CB 0.045 38.516 38.487 -0.027 0.000 0.980 165 N HN 0.484 nan 8.380 nan 0.000 0.430 166 Q N 0.363 120.186 119.800 0.038 0.000 2.030 166 Q HA -0.133 4.209 4.340 0.003 0.000 0.204 166 Q C 2.258 178.329 176.000 0.118 0.000 0.986 166 Q CA 1.208 57.048 55.803 0.062 0.000 0.843 166 Q CB -0.425 28.331 28.738 0.029 0.000 0.904 166 Q HN 0.317 nan 8.270 nan 0.000 0.420 167 V N 1.527 121.492 119.914 0.084 0.000 2.392 167 V HA -0.265 3.857 4.120 0.003 0.000 0.249 167 V C 2.080 178.116 176.094 -0.097 0.000 1.059 167 V CA 1.975 64.289 62.300 0.024 0.000 1.051 167 V CB -0.504 31.347 31.823 0.047 0.000 0.658 167 V HN 0.388 nan 8.190 nan 0.000 0.455 168 E N -0.782 119.391 120.200 -0.045 0.000 2.072 168 E HA -0.216 4.136 4.350 0.003 0.000 0.191 168 E C 2.014 178.569 176.600 -0.075 0.000 0.985 168 E CA 1.496 57.843 56.400 -0.089 0.000 0.801 168 E CB -0.237 29.451 29.700 -0.021 0.000 0.750 168 E HN 0.669 nan 8.360 nan 0.000 0.452 169 F N 1.367 121.259 119.950 -0.097 0.000 2.102 169 F HA -0.182 4.347 4.527 0.003 0.000 0.298 169 F C 1.901 177.639 175.800 -0.103 0.000 1.105 169 F CA 1.227 59.186 58.000 -0.069 0.000 1.239 169 F CB 0.006 39.020 39.000 0.023 0.000 0.991 169 F HN -0.087 nan 8.300 nan 0.000 0.474 170 L N 0.278 121.393 121.223 -0.182 0.000 2.083 170 L HA -0.206 4.136 4.340 0.003 0.000 0.209 170 L C 2.521 179.155 176.870 -0.394 0.000 1.083 170 L CA 1.831 56.569 54.840 -0.170 0.000 0.752 170 L CB -0.866 41.318 42.059 0.207 0.000 0.899 170 L HN 0.299 nan 8.230 nan 0.000 0.433 171 E N 0.119 119.941 120.200 -0.631 0.000 2.051 171 E HA -0.209 4.143 4.350 0.003 0.000 0.192 171 E C 2.204 178.509 176.600 -0.493 0.000 0.991 171 E CA 1.597 57.421 56.400 -0.960 0.000 0.799 171 E CB 0.096 29.122 29.700 -1.122 0.000 0.748 171 E HN 0.373 nan 8.360 nan 0.000 0.449 172 S N 0.904 116.359 115.700 -0.409 0.000 2.374 172 S HA -0.201 4.271 4.470 0.003 0.000 0.227 172 S C 1.867 176.251 174.600 -0.359 0.000 1.037 172 S CA 1.257 59.263 58.200 -0.323 0.000 1.024 172 S CB -0.402 62.637 63.200 -0.268 0.000 0.861 172 S HN 0.298 nan 8.310 nan 0.000 0.456 173 L N 0.733 121.663 121.223 -0.488 0.000 2.046 173 L HA -0.058 4.283 4.340 0.003 0.000 0.208 173 L C 2.028 178.688 176.870 -0.349 0.000 1.077 173 L CA 1.710 56.297 54.840 -0.422 0.000 0.747 173 L CB -0.969 40.822 42.059 -0.447 0.000 0.896 173 L HN 0.367 nan 8.230 nan 0.000 0.432 174 Y N -0.021 119.898 120.300 -0.635 0.000 2.128 174 Y HA -0.234 4.318 4.550 0.002 0.000 0.284 174 Y C 2.016 177.679 175.900 -0.396 0.000 1.154 174 Y CA 2.039 59.704 58.100 -0.725 0.000 1.149 174 Y CB -0.284 37.651 38.460 -0.875 0.000 0.976 174 Y HN 0.201 nan 8.280 nan 0.000 0.505 175 L N 0.896 121.956 121.223 -0.273 0.000 2.599 175 L HA -0.070 4.272 4.340 0.003 0.000 0.230 175 L C 0.250 176.984 176.870 -0.227 0.000 1.141 175 L CA 0.612 55.301 54.840 -0.252 0.000 0.877 175 L CB -0.550 41.428 42.059 -0.134 0.000 1.009 175 L HN 0.346 nan 8.230 nan 0.000 0.447 176 N N 0.345 118.904 118.700 -0.234 0.000 2.725 176 N HA -0.220 4.521 4.740 0.003 0.000 0.249 176 N C 0.582 176.016 175.510 -0.127 0.000 1.103 176 N CA 0.932 53.880 53.050 -0.170 0.000 0.707 176 N CB -1.094 37.308 38.487 -0.142 0.000 1.043 176 N HN 0.484 nan 8.380 nan 0.000 0.553 177 K N 0.090 120.405 120.400 -0.140 0.000 2.374 177 K HA 0.240 4.561 4.320 0.003 0.000 0.196 177 K C 0.900 177.460 176.600 -0.066 0.000 1.023 177 K CA 0.008 56.239 56.287 -0.094 0.000 1.103 177 K CB 0.489 32.930 32.500 -0.099 0.000 0.848 177 K HN 0.209 nan 8.250 nan 0.000 0.528 178 L N 1.237 122.398 121.223 -0.103 0.000 2.464 178 L HA 0.039 4.380 4.340 0.003 0.000 0.264 178 L C 0.386 177.322 176.870 0.109 0.000 1.199 178 L CA -0.097 54.719 54.840 -0.040 0.000 0.818 178 L CB 0.848 42.754 42.059 -0.255 0.000 1.102 178 L HN -0.034 nan 8.230 nan 0.000 0.473 179 S N 1.991 117.866 115.700 0.292 0.000 3.517 179 S HA 0.507 4.979 4.470 0.003 0.000 0.284 179 S C 0.005 174.819 174.600 0.356 0.000 1.260 179 S CA -0.410 57.949 58.200 0.266 0.000 0.975 179 S CB -0.325 63.010 63.200 0.225 0.000 1.540 179 S HN 0.629 nan 8.310 nan 0.000 0.506 180 A N 1.934 124.890 122.820 0.226 0.000 2.608 180 A HA 0.740 5.061 4.320 0.003 0.000 0.292 180 A C 0.040 177.680 177.584 0.092 0.000 1.066 180 A CA -0.947 51.208 52.037 0.197 0.000 0.676 180 A CB 0.541 19.661 19.000 0.199 0.000 1.277 180 A HN 0.633 nan 8.150 nan 0.000 0.413 181 S N 0.493 116.233 115.700 0.067 0.000 2.573 181 S HA 0.160 4.631 4.470 0.003 0.000 0.277 181 S C 1.005 175.607 174.600 0.005 0.000 1.346 181 S CA 0.676 58.895 58.200 0.031 0.000 1.034 181 S CB 0.840 64.054 63.200 0.024 0.000 0.879 181 S HN 0.992 nan 8.310 nan 0.000 0.528 182 K N 1.311 121.704 120.400 -0.011 0.000 2.057 182 K HA -0.210 4.111 4.320 0.003 0.000 0.207 182 K C 2.198 178.780 176.600 -0.030 0.000 1.049 182 K CA 1.775 58.042 56.287 -0.033 0.000 0.931 182 K CB -0.361 32.115 32.500 -0.040 0.000 0.714 182 K HN 0.881 nan 8.250 nan 0.000 0.440 183 E N 0.353 120.541 120.200 -0.020 0.000 2.058 183 E HA -0.272 4.080 4.350 0.003 0.000 0.194 183 E C 1.469 178.057 176.600 -0.019 0.000 0.997 183 E CA 1.548 57.935 56.400 -0.020 0.000 0.801 183 E CB -0.161 29.529 29.700 -0.017 0.000 0.746 183 E HN 0.341 nan 8.360 nan 0.000 0.450 184 N N 0.598 119.291 118.700 -0.012 0.000 2.166 184 N HA -0.152 4.589 4.740 0.003 0.000 0.186 184 N C 1.872 177.375 175.510 -0.012 0.000 1.019 184 N CA 1.278 54.323 53.050 -0.008 0.000 0.856 184 N CB -0.257 38.232 38.487 0.003 0.000 0.993 184 N HN 0.392 nan 8.380 nan 0.000 0.426 185 Q N 0.265 120.050 119.800 -0.024 0.000 2.119 185 Q HA 0.044 4.385 4.340 0.003 0.000 0.201 185 Q C 2.165 178.150 176.000 -0.024 0.000 0.972 185 Q CA 0.699 56.475 55.803 -0.045 0.000 0.847 185 Q CB -0.036 28.652 28.738 -0.084 0.000 0.903 185 Q HN 0.341 nan 8.270 nan 0.000 0.433 186 L N 0.229 121.438 121.223 -0.024 0.000 2.046 186 L HA -0.197 4.145 4.340 0.003 0.000 0.208 186 L C 2.279 179.160 176.870 0.018 0.000 1.077 186 L CA 0.931 55.768 54.840 -0.005 0.000 0.747 186 L CB -0.352 41.696 42.059 -0.017 0.000 0.896 186 L HN 0.262 nan 8.230 nan 0.000 0.432 187 I N -0.867 119.704 120.570 0.002 0.000 2.127 187 I HA -0.303 3.869 4.170 0.003 0.000 0.241 187 I C 2.451 178.587 176.117 0.032 0.000 1.075 187 I CA 1.286 62.587 61.300 0.002 0.000 1.334 187 I CB -0.270 37.717 38.000 -0.021 0.000 1.040 187 I HN 0.011 nan 8.210 nan 0.000 0.405 188 V N 0.718 120.652 119.914 0.034 0.000 2.295 188 V HA -0.297 3.825 4.120 0.003 0.000 0.246 188 V C 2.409 178.556 176.094 0.088 0.000 1.049 188 V CA 1.837 64.168 62.300 0.052 0.000 1.024 188 V CB -0.685 31.159 31.823 0.034 0.000 0.648 188 V HN 0.375 nan 8.190 nan 0.000 0.447 189 K N -0.225 120.241 120.400 0.110 0.000 2.063 189 K HA -0.270 4.052 4.320 0.003 0.000 0.208 189 K C 2.234 178.987 176.600 0.255 0.000 1.048 189 K CA 1.938 58.350 56.287 0.209 0.000 0.928 189 K CB -0.191 32.425 32.500 0.193 0.000 0.713 189 K HN 0.559 nan 8.250 nan 0.000 0.442 190 E N 0.497 120.791 120.200 0.157 0.000 2.110 190 E HA -0.165 4.186 4.350 0.003 0.000 0.193 190 E C 1.789 178.427 176.600 0.064 0.000 0.988 190 E CA 0.932 57.400 56.400 0.113 0.000 0.804 190 E CB -0.011 29.735 29.700 0.076 0.000 0.745 190 E HN 0.332 nan 8.360 nan 0.000 0.458 191 A N 0.485 123.346 122.820 0.069 0.000 2.121 191 A HA -0.080 4.242 4.320 0.003 0.000 0.218 191 A C 1.948 179.551 177.584 0.033 0.000 1.154 191 A CA 0.748 52.819 52.037 0.057 0.000 0.679 191 A CB -0.296 18.749 19.000 0.075 0.000 0.795 191 A HN 0.300 nan 8.150 nan 0.000 0.458 192 L N -0.274 120.968 121.223 0.032 0.000 2.567 192 L HA 0.078 4.420 4.340 0.003 0.000 0.225 192 L C 0.167 176.938 176.870 -0.165 0.000 1.119 192 L CA -0.354 54.470 54.840 -0.027 0.000 0.871 192 L CB 0.043 42.091 42.059 -0.020 0.000 1.036 192 L HN 0.034 nan 8.230 nan 0.000 0.459 193 V N 1.192 120.949 119.914 -0.261 0.000 2.509 193 V HA -0.081 4.041 4.120 0.003 0.000 0.297 193 V C 1.422 177.410 176.094 -0.177 0.000 1.014 193 V CA 1.352 63.400 62.300 -0.419 0.000 1.127 193 V CB 0.723 32.340 31.823 -0.344 0.000 0.925 193 V HN 0.511 nan 8.190 nan 0.000 0.480 194 T N 0.753 115.224 114.554 -0.138 0.000 2.969 194 T HA 0.324 4.676 4.350 0.003 0.000 0.258 194 T C 0.266 174.975 174.700 0.015 0.000 0.962 194 T CA -0.237 61.854 62.100 -0.015 0.000 0.903 194 T CB 0.418 69.332 68.868 0.076 0.000 1.177 194 T HN 0.617 nan 8.240 nan 0.000 0.511 195 E N 0.513 120.713 120.200 0.001 0.000 2.331 195 E HA 0.695 5.047 4.350 0.003 0.000 0.275 195 E C -1.677 174.949 176.600 0.043 0.000 0.895 195 E CA -1.160 55.272 56.400 0.053 0.000 0.753 195 E CB 2.491 32.272 29.700 0.135 0.000 1.216 195 E HN 0.347 nan 8.360 nan 0.000 0.434 196 A N 1.552 124.405 122.820 0.055 0.000 2.402 196 A HA 0.818 5.140 4.320 0.003 0.000 0.291 196 A C -1.246 176.382 177.584 0.074 0.000 1.051 196 A CA -0.310 51.761 52.037 0.057 0.000 0.716 196 A CB 1.462 20.474 19.000 0.021 0.000 1.223 196 A HN 0.608 nan 8.150 nan 0.000 0.425 197 A N 2.981 125.867 122.820 0.109 0.000 2.532 197 A HA 0.917 5.238 4.320 0.003 0.000 0.290 197 A C -2.198 175.442 177.584 0.093 0.000 1.143 197 A CA -1.521 50.568 52.037 0.088 0.000 0.728 197 A CB 0.323 19.375 19.000 0.085 0.000 1.317 197 A HN 0.433 nan 8.150 nan 0.000 0.414 198 P HA -0.133 nan 4.420 nan 0.000 0.216 198 P C 0.353 177.705 177.300 0.087 0.000 1.154 198 P CA 1.679 64.819 63.100 0.068 0.000 0.865 198 P CB 0.289 32.020 31.700 0.051 0.000 0.789 199 E N -3.534 116.735 120.200 0.115 0.000 2.887 199 E HA 0.201 4.553 4.350 0.003 0.000 0.206 199 E C -0.894 175.832 176.600 0.209 0.000 0.983 199 E CA -0.272 56.207 56.400 0.131 0.000 1.141 199 E CB 0.322 30.088 29.700 0.110 0.000 1.061 199 E HN 0.199 nan 8.360 nan 0.000 0.468 200 Y N 0.730 121.062 120.300 0.053 0.000 2.358 200 Y HA 0.421 4.973 4.550 0.002 0.000 0.324 200 Y C -1.996 173.938 175.900 0.057 0.000 1.123 200 Y CA -1.152 56.983 58.100 0.059 0.000 1.067 200 Y CB 1.207 39.690 38.460 0.039 0.000 1.230 200 Y HN 0.036 nan 8.280 nan 0.000 0.429 201 L N 6.529 127.711 121.223 -0.069 0.000 2.431 201 L HA 0.870 5.212 4.340 0.003 0.000 0.266 201 L C -1.875 174.939 176.870 -0.094 0.000 0.978 201 L CA -0.731 54.105 54.840 -0.006 0.000 0.822 201 L CB 2.158 44.260 42.059 0.071 0.000 1.310 201 L HN 0.399 nan 8.230 nan 0.000 0.409 202 V N 3.747 123.602 119.914 -0.098 0.000 2.540 202 V HA 0.493 4.614 4.120 0.003 0.000 0.302 202 V C -1.056 174.851 176.094 -0.312 0.000 1.035 202 V CA -0.595 61.631 62.300 -0.124 0.000 0.873 202 V CB 1.667 33.498 31.823 0.014 0.000 0.992 202 V HN 0.755 nan 8.190 nan 0.000 0.428 203 H N 2.126 120.872 119.070 -0.540 0.000 2.466 203 H HA 0.816 5.374 4.556 0.003 0.000 0.338 203 H C 0.069 175.030 175.328 -0.612 0.000 1.091 203 H CA -0.048 55.572 56.048 -0.712 0.000 1.207 203 H CB 1.794 30.655 29.762 -1.502 0.000 1.466 203 H HN 0.865 nan 8.280 nan 0.000 0.493 204 S N 1.989 117.547 115.700 -0.237 0.000 2.643 204 S HA 0.736 5.208 4.470 0.003 0.000 0.270 204 S C -1.319 173.298 174.600 0.027 0.000 1.166 204 S CA -1.144 56.959 58.200 -0.163 0.000 0.815 204 S CB 2.581 65.778 63.200 -0.004 0.000 1.139 204 S HN 0.455 nan 8.310 nan 0.000 0.472 205 K N 0.826 121.307 120.400 0.134 0.000 2.570 205 K HA 0.549 4.871 4.320 0.003 0.000 0.256 205 K C -0.718 176.123 176.600 0.402 0.000 0.939 205 K CA 0.017 56.427 56.287 0.205 0.000 0.833 205 K CB 1.669 34.206 32.500 0.062 0.000 1.318 205 K HN 1.032 nan 8.250 nan 0.000 0.433 206 T N -0.092 114.700 114.554 0.397 0.000 2.881 206 T HA 0.870 5.222 4.350 0.003 0.000 0.278 206 T C 0.355 175.254 174.700 0.331 0.000 0.982 206 T CA -0.459 61.893 62.100 0.421 0.000 0.989 206 T CB 1.586 70.598 68.868 0.241 0.000 1.058 206 T HN 0.663 nan 8.240 nan 0.000 0.529 207 G N -0.139 108.918 108.800 0.428 0.000 2.718 207 G HA2 0.572 4.533 3.960 0.003 0.000 0.295 207 G HA3 0.572 4.533 3.960 0.003 0.000 0.295 207 G C -2.166 173.075 174.900 0.569 0.000 1.421 207 G CA -0.783 44.577 45.100 0.433 0.000 0.902 207 G HN 0.760 nan 8.290 nan 0.000 0.501 208 F N 1.706 121.824 119.950 0.280 0.000 2.651 208 F HA 0.500 5.029 4.527 0.003 0.000 0.329 208 F C 0.779 176.697 175.800 0.197 0.000 1.186 208 F CA -1.008 57.126 58.000 0.222 0.000 1.046 208 F CB 1.945 41.039 39.000 0.158 0.000 1.296 208 F HN 0.551 nan 8.300 nan 0.000 0.497 209 S N 3.055 118.749 115.700 -0.010 0.000 2.528 209 S HA 0.601 5.073 4.470 0.003 0.000 0.219 209 S C 0.783 175.125 174.600 -0.429 0.000 0.985 209 S CA 0.339 58.458 58.200 -0.135 0.000 0.914 209 S CB -0.464 62.756 63.200 0.033 0.000 0.776 209 S HN 2.027 nan 8.310 nan 0.000 0.526 210 G N 0.023 108.229 108.800 -0.989 0.000 2.406 210 G HA2 0.124 4.086 3.960 0.003 0.000 0.680 210 G HA3 0.124 4.086 3.960 0.003 0.000 0.680 210 G C -1.079 173.684 174.900 -0.228 0.000 1.338 210 G CA -0.653 43.952 45.100 -0.826 0.000 0.941 210 G HN 0.577 nan 8.290 nan 0.000 0.633 211 V N 1.734 121.667 119.914 0.032 0.000 2.455 211 V HA 0.592 4.713 4.120 0.003 0.000 0.273 211 V C 1.472 177.615 176.094 0.081 0.000 1.045 211 V CA 1.000 63.415 62.300 0.191 0.000 0.976 211 V CB 0.582 32.523 31.823 0.197 0.000 0.993 211 V HN 1.422 nan 8.190 nan 0.000 0.475 212 G N 4.078 112.929 108.800 0.084 0.000 2.736 212 G HA2 0.689 4.651 3.960 0.003 0.000 0.229 212 G HA3 0.689 4.651 3.960 0.003 0.000 0.229 212 G C 0.021 174.951 174.900 0.050 0.000 1.380 212 G CA 0.148 45.279 45.100 0.052 0.000 1.040 212 G HN 0.741 nan 8.290 nan 0.000 0.568 213 T N -3.206 111.372 114.554 0.040 0.000 2.938 213 T HA 0.400 4.752 4.350 0.003 0.000 0.285 213 T C 0.982 175.703 174.700 0.034 0.000 1.028 213 T CA -0.095 62.026 62.100 0.034 0.000 1.005 213 T CB 2.224 71.108 68.868 0.026 0.000 1.157 213 T HN 0.543 nan 8.240 nan 0.000 0.550 214 E N 0.234 120.452 120.200 0.030 0.000 2.171 214 E HA -0.209 4.143 4.350 0.003 0.000 0.197 214 E C 1.806 178.422 176.600 0.027 0.000 0.997 214 E CA 1.744 58.161 56.400 0.028 0.000 0.810 214 E CB -0.145 29.569 29.700 0.023 0.000 0.738 214 E HN 0.732 nan 8.360 nan 0.000 0.467 215 S N -1.404 114.311 115.700 0.025 0.000 2.502 215 S HA 0.099 4.571 4.470 0.003 0.000 0.215 215 S C 0.257 174.874 174.600 0.027 0.000 1.009 215 S CA -0.309 57.905 58.200 0.024 0.000 0.908 215 S CB 0.210 63.421 63.200 0.019 0.000 0.801 215 S HN 0.144 nan 8.310 nan 0.000 0.505 216 N N 2.789 121.507 118.700 0.030 0.000 2.752 216 N HA 0.382 5.124 4.740 0.003 0.000 0.260 216 N C -3.117 172.417 175.510 0.041 0.000 1.562 216 N CA -1.132 51.938 53.050 0.034 0.000 0.788 216 N CB 2.145 40.648 38.487 0.027 0.000 1.192 216 N HN 0.329 nan 8.380 nan 0.000 0.503 217 P HA 0.191 nan 4.420 nan 0.000 0.276 217 P C 0.354 177.693 177.300 0.065 0.000 1.244 217 P CA -0.040 63.093 63.100 0.056 0.000 0.801 217 P CB 1.095 32.825 31.700 0.049 0.000 1.006 218 G N -0.189 108.658 108.800 0.079 0.000 2.525 218 G HA2 0.481 4.442 3.960 0.003 0.000 0.287 218 G HA3 0.481 4.442 3.960 0.003 0.000 0.287 218 G C -0.954 174.002 174.900 0.092 0.000 1.350 218 G CA -0.513 44.638 45.100 0.086 0.000 1.039 218 G HN 0.498 nan 8.290 nan 0.000 0.513 219 V N -1.066 118.914 119.914 0.111 0.000 2.876 219 V HA 0.824 4.945 4.120 0.003 0.000 0.312 219 V C -0.428 175.762 176.094 0.159 0.000 1.085 219 V CA -0.248 62.061 62.300 0.015 0.000 0.945 219 V CB 1.700 33.466 31.823 -0.094 0.000 1.017 219 V HN 1.363 nan 8.190 nan 0.000 0.428 220 A N 4.956 127.818 122.820 0.070 0.000 2.401 220 A HA 0.931 5.252 4.320 0.003 0.000 0.310 220 A C -1.718 175.971 177.584 0.176 0.000 1.075 220 A CA -0.602 51.588 52.037 0.254 0.000 0.746 220 A CB 1.282 20.407 19.000 0.208 0.000 1.277 220 A HN 0.915 nan 8.150 nan 0.000 0.425 221 W N -0.290 121.214 121.300 0.340 0.000 2.882 221 W HA 0.676 5.337 4.660 0.002 0.000 0.345 221 W C -1.157 175.706 176.519 0.573 0.000 1.125 221 W CA -0.066 57.535 57.345 0.427 0.000 1.167 221 W CB 1.847 31.511 29.460 0.340 0.000 1.431 221 W HN 0.702 nan 8.180 nan 0.000 0.543 222 W N 3.588 125.330 121.300 0.738 0.000 3.036 222 W HA 0.580 5.242 4.660 0.003 0.000 0.337 222 W C -1.585 175.318 176.519 0.639 0.000 1.055 222 W CA -1.561 56.119 57.345 0.558 0.000 1.248 222 W CB 0.916 30.630 29.460 0.424 0.000 1.335 222 W HN 0.289 nan 8.180 nan 0.000 0.446 223 V N 4.081 124.101 119.914 0.177 0.000 2.914 223 V HA 1.099 5.221 4.120 0.003 0.000 0.314 223 V C 0.011 175.596 176.094 -0.847 0.000 1.084 223 V CA -0.152 61.993 62.300 -0.257 0.000 0.963 223 V CB 1.212 33.007 31.823 -0.048 0.000 1.025 223 V HN 1.193 nan 8.190 nan 0.000 0.432 224 G N 1.529 109.512 108.800 -1.361 0.000 2.367 224 G HA2 0.469 4.431 3.960 0.003 0.000 0.272 224 G HA3 0.469 4.431 3.960 0.003 0.000 0.272 224 G C -1.900 172.556 174.900 -0.739 0.000 1.271 224 G CA -0.063 44.449 45.100 -0.980 0.000 0.893 224 G HN 2.189 nan 8.290 nan 0.000 0.485 225 W N -0.884 120.185 121.300 -0.384 0.000 3.167 225 W HA 0.777 5.439 4.660 0.003 0.000 0.324 225 W C -1.483 175.000 176.519 -0.060 0.000 1.230 225 W CA -1.457 55.730 57.345 -0.264 0.000 1.184 225 W CB 1.400 30.506 29.460 -0.589 0.000 1.414 225 W HN 0.570 nan 8.180 nan 0.000 0.551 226 V N 2.385 122.378 119.914 0.131 0.000 2.444 226 V HA 0.319 4.440 4.120 0.003 0.000 0.294 226 V C -0.546 175.535 176.094 -0.020 0.000 1.022 226 V CA -0.958 61.331 62.300 -0.019 0.000 0.850 226 V CB 1.432 33.218 31.823 -0.063 0.000 0.992 226 V HN 0.630 nan 8.190 nan 0.000 0.426 227 E N 4.094 124.267 120.200 -0.044 0.000 2.081 227 E HA 0.387 4.739 4.350 0.003 0.000 0.281 227 E C -0.493 176.044 176.600 -0.106 0.000 0.986 227 E CA -0.438 55.953 56.400 -0.014 0.000 0.796 227 E CB 1.622 31.397 29.700 0.125 0.000 1.085 227 E HN 0.476 nan 8.360 nan 0.000 0.398 228 K N 4.688 125.078 120.400 -0.016 0.000 2.535 228 K HA 0.143 4.465 4.320 0.003 0.000 0.253 228 K C -0.376 176.292 176.600 0.113 0.000 0.953 228 K CA -0.099 56.229 56.287 0.069 0.000 0.863 228 K CB 0.750 33.359 32.500 0.182 0.000 1.111 228 K HN 0.627 nan 8.250 nan 0.000 0.431 229 E N 0.218 120.486 120.200 0.113 0.000 3.229 229 E HA -0.324 4.028 4.350 0.003 0.000 0.354 229 E C 0.133 176.770 176.600 0.061 0.000 1.487 229 E CA 2.216 58.669 56.400 0.088 0.000 1.617 229 E CB -1.081 28.673 29.700 0.090 0.000 1.768 229 E HN 0.801 nan 8.360 nan 0.000 0.497 230 T N -1.008 113.573 114.554 0.045 0.000 3.145 230 T HA 0.333 4.685 4.350 0.003 0.000 0.255 230 T C 0.077 174.770 174.700 -0.011 0.000 1.039 230 T CA 0.380 62.495 62.100 0.024 0.000 0.928 230 T CB 0.355 69.235 68.868 0.021 0.000 1.029 230 T HN 0.238 nan 8.240 nan 0.000 0.554 231 E N 0.855 121.038 120.200 -0.028 0.000 2.227 231 E HA 0.614 4.966 4.350 0.003 0.000 0.268 231 E C -1.255 175.201 176.600 -0.240 0.000 0.990 231 E CA -0.973 55.335 56.400 -0.154 0.000 0.856 231 E CB 1.910 31.502 29.700 -0.179 0.000 1.159 231 E HN 0.112 nan 8.360 nan 0.000 0.401 232 V N 4.191 123.832 119.914 -0.455 0.000 2.709 232 V HA 0.547 4.669 4.120 0.003 0.000 0.308 232 V C -1.795 173.840 176.094 -0.765 0.000 1.062 232 V CA -0.508 61.462 62.300 -0.550 0.000 0.901 232 V CB 1.034 32.412 31.823 -0.742 0.000 1.003 232 V HN 0.675 nan 8.190 nan 0.000 0.425 233 Y N 5.602 125.662 120.300 -0.399 0.000 2.376 233 Y HA 0.653 5.204 4.550 0.003 0.000 0.340 233 Y C -0.414 175.294 175.900 -0.320 0.000 0.965 233 Y CA -0.621 57.335 58.100 -0.239 0.000 1.078 233 Y CB 1.935 40.373 38.460 -0.037 0.000 1.193 233 Y HN 0.576 nan 8.280 nan 0.000 0.452 234 F N 4.413 124.461 119.950 0.164 0.000 2.422 234 F HA 0.617 5.145 4.527 0.003 0.000 0.333 234 F C -0.395 175.512 175.800 0.178 0.000 1.095 234 F CA -0.997 57.062 58.000 0.098 0.000 1.038 234 F CB 1.152 40.124 39.000 -0.046 0.000 1.156 234 F HN 0.347 nan 8.300 nan 0.000 0.483 235 F N 0.749 120.816 119.950 0.195 0.000 2.631 235 F HA 0.922 5.450 4.527 0.002 0.000 0.308 235 F C -1.478 174.413 175.800 0.152 0.000 1.097 235 F CA -1.624 56.420 58.000 0.072 0.000 0.952 235 F CB 1.389 40.438 39.000 0.082 0.000 1.307 235 F HN 0.590 nan 8.300 nan 0.000 0.450 236 A N 3.065 126.113 122.820 0.379 0.000 2.437 236 A HA 0.711 5.033 4.320 0.003 0.000 0.293 236 A C -2.395 175.629 177.584 0.733 0.000 1.038 236 A CA -0.470 51.867 52.037 0.500 0.000 0.708 236 A CB 0.915 20.140 19.000 0.375 0.000 1.251 236 A HN 1.050 nan 8.150 nan 0.000 0.409 237 F N 3.355 123.744 119.950 0.732 0.000 2.532 237 F HA 0.736 5.264 4.527 0.003 0.000 0.321 237 F C -0.390 175.628 175.800 0.364 0.000 1.089 237 F CA -0.558 57.824 58.000 0.638 0.000 0.926 237 F CB 1.906 41.305 39.000 0.666 0.000 1.168 237 F HN 0.770 nan 8.300 nan 0.000 0.459 238 N N 5.344 123.628 118.700 -0.693 0.000 2.416 238 N HA 0.712 5.454 4.740 0.003 0.000 0.276 238 N C -1.593 173.324 175.510 -0.990 0.000 1.261 238 N CA -0.886 51.624 53.050 -0.901 0.000 0.790 238 N CB 2.070 39.675 38.487 -1.469 0.000 1.554 238 N HN 0.820 nan 8.380 nan 0.000 0.481 239 M N -1.210 118.023 119.600 -0.612 0.000 2.534 239 M HA 0.559 5.041 4.480 0.003 0.000 0.280 239 M C -2.081 174.081 176.300 -0.230 0.000 1.217 239 M CA -0.814 54.288 55.300 -0.329 0.000 0.893 239 M CB 2.217 34.799 32.600 -0.030 0.000 1.730 239 M HN 0.233 nan 8.290 nan 0.000 0.483 240 D N 2.721 123.033 120.400 -0.147 0.000 2.304 240 D HA 0.541 5.183 4.640 0.003 0.000 0.250 240 D C -1.021 175.285 176.300 0.009 0.000 1.107 240 D CA 0.150 54.107 54.000 -0.073 0.000 0.885 240 D CB 2.107 42.885 40.800 -0.036 0.000 1.192 240 D HN 0.711 nan 8.370 nan 0.000 0.436 241 I N 1.068 121.673 120.570 0.057 0.000 2.466 241 I HA 0.196 4.367 4.170 0.003 0.000 0.289 241 I C -0.882 175.297 176.117 0.104 0.000 1.026 241 I CA -0.590 60.766 61.300 0.094 0.000 1.078 241 I CB 1.326 39.413 38.000 0.144 0.000 1.249 241 I HN 0.186 nan 8.210 nan 0.000 0.429 242 D N 4.259 124.704 120.400 0.076 0.000 2.620 242 D HA 0.217 4.858 4.640 0.003 0.000 0.260 242 D C -0.607 175.729 176.300 0.060 0.000 1.367 242 D CA -0.230 53.811 54.000 0.069 0.000 0.805 242 D CB 0.144 40.974 40.800 0.049 0.000 1.096 242 D HN 0.303 nan 8.370 nan 0.000 0.488 243 N N 0.996 119.731 118.700 0.059 0.000 2.542 243 N HA 0.027 4.769 4.740 0.003 0.000 0.288 243 N C 0.248 175.775 175.510 0.029 0.000 1.115 243 N CA -0.230 52.842 53.050 0.038 0.000 0.924 243 N CB 2.094 40.593 38.487 0.019 0.000 1.526 243 N HN 0.077 nan 8.380 nan 0.000 0.515 244 E N 1.668 121.891 120.200 0.040 0.000 2.171 244 E HA -0.197 4.155 4.350 0.003 0.000 0.197 244 E C 1.003 177.581 176.600 -0.038 0.000 0.997 244 E CA 1.879 58.294 56.400 0.027 0.000 0.810 244 E CB 0.216 29.943 29.700 0.045 0.000 0.738 244 E HN 0.610 nan 8.360 nan 0.000 0.467 245 S N -0.367 115.314 115.700 -0.032 0.000 2.555 245 S HA -0.037 4.434 4.470 0.003 0.000 0.230 245 S C 1.512 176.067 174.600 -0.075 0.000 0.978 245 S CA 0.525 58.693 58.200 -0.053 0.000 0.934 245 S CB 0.009 63.186 63.200 -0.039 0.000 0.766 245 S HN 0.194 nan 8.310 nan 0.000 0.533 246 K N 0.100 120.458 120.400 -0.070 0.000 2.393 246 K HA 0.268 4.589 4.320 0.003 0.000 0.193 246 K C 1.550 178.077 176.600 -0.122 0.000 1.026 246 K CA 0.048 56.289 56.287 -0.077 0.000 1.064 246 K CB -0.175 32.304 32.500 -0.034 0.000 0.833 246 K HN 0.235 nan 8.250 nan 0.000 0.521 247 L N 2.203 123.317 121.223 -0.183 0.000 2.043 247 L HA -0.146 4.196 4.340 0.003 0.000 0.212 247 L C -1.230 175.492 176.870 -0.247 0.000 1.075 247 L CA 1.986 56.657 54.840 -0.280 0.000 0.752 247 L CB -0.778 41.007 42.059 -0.457 0.000 0.891 247 L HN 0.050 nan 8.230 nan 0.000 0.432 248 P HA -0.094 nan 4.420 nan 0.000 0.230 248 P C 1.841 178.971 177.300 -0.283 0.000 1.158 248 P CA 0.946 63.892 63.100 -0.255 0.000 0.769 248 P CB -0.064 31.506 31.700 -0.215 0.000 0.807 249 L N 0.056 121.139 121.223 -0.234 0.000 2.265 249 L HA -0.150 4.192 4.340 0.003 0.000 0.215 249 L C 2.693 179.321 176.870 -0.403 0.000 1.117 249 L CA 1.038 55.717 54.840 -0.268 0.000 0.782 249 L CB -0.824 41.139 42.059 -0.161 0.000 0.914 249 L HN 0.078 nan 8.230 nan 0.000 0.441 250 R N 1.020 121.327 120.500 -0.321 0.000 2.152 250 R HA -0.183 4.158 4.340 0.003 0.000 0.232 250 R C 1.632 177.559 176.300 -0.622 0.000 1.117 250 R CA 1.504 57.385 56.100 -0.365 0.000 0.981 250 R CB -0.178 30.092 30.300 -0.051 0.000 0.870 250 R HN 0.374 nan 8.270 nan 0.000 0.451 251 K N 0.412 120.418 120.400 -0.657 0.000 2.313 251 K HA 0.058 4.379 4.320 0.003 0.000 0.197 251 K C 2.205 178.465 176.600 -0.567 0.000 1.061 251 K CA 0.851 56.639 56.287 -0.831 0.000 0.980 251 K CB 0.444 32.323 32.500 -1.035 0.000 0.888 251 K HN 0.282 nan 8.250 nan 0.000 0.502 252 S N 0.994 116.399 115.700 -0.492 0.000 2.414 252 S HA -0.018 4.454 4.470 0.003 0.000 0.227 252 S C 2.023 176.350 174.600 -0.454 0.000 1.022 252 S CA 0.483 58.445 58.200 -0.397 0.000 0.958 252 S CB -0.358 62.657 63.200 -0.310 0.000 0.797 252 S HN 0.119 nan 8.310 nan 0.000 0.493 253 I N 2.603 122.819 120.570 -0.590 0.000 2.142 253 I HA -0.051 4.121 4.170 0.003 0.000 0.240 253 I C -0.758 174.885 176.117 -0.789 0.000 1.078 253 I CA 0.997 61.889 61.300 -0.680 0.000 1.343 253 I CB -1.246 36.279 38.000 -0.792 0.000 1.046 253 I HN 0.255 nan 8.210 nan 0.000 0.405 254 P HA -0.124 nan 4.420 nan 0.000 0.216 254 P C 1.635 178.503 177.300 -0.721 0.000 1.150 254 P CA 1.594 63.997 63.100 -1.161 0.000 0.837 254 P CB -0.218 31.002 31.700 -0.800 0.000 0.786 255 T N -0.146 114.142 114.554 -0.443 0.000 2.746 255 T HA -0.141 4.211 4.350 0.003 0.000 0.267 255 T C 1.726 176.240 174.700 -0.309 0.000 1.039 255 T CA 1.342 63.263 62.100 -0.299 0.000 1.142 255 T CB -0.483 68.254 68.868 -0.218 0.000 0.866 255 T HN 0.231 nan 8.240 nan 0.000 0.444 256 K N 0.468 120.663 120.400 -0.343 0.000 2.026 256 K HA 0.007 4.329 4.320 0.003 0.000 0.208 256 K C 2.272 178.678 176.600 -0.323 0.000 1.048 256 K CA 1.170 57.283 56.287 -0.290 0.000 0.929 256 K CB -0.355 31.978 32.500 -0.279 0.000 0.713 256 K HN 0.339 nan 8.250 nan 0.000 0.439 257 I N 0.941 121.223 120.570 -0.480 0.000 2.179 257 I HA -0.316 3.856 4.170 0.003 0.000 0.242 257 I C 2.486 178.365 176.117 -0.397 0.000 1.088 257 I CA 1.335 62.291 61.300 -0.572 0.000 1.357 257 I CB -0.205 37.247 38.000 -0.912 0.000 1.051 257 I HN 0.207 nan 8.210 nan 0.000 0.409 258 M N -0.104 119.289 119.600 -0.344 0.000 2.117 258 M HA -0.253 4.228 4.480 0.003 0.000 0.262 258 M C 2.292 178.491 176.300 -0.169 0.000 1.065 258 M CA 1.775 56.943 55.300 -0.219 0.000 1.114 258 M CB -0.497 31.971 32.600 -0.219 0.000 1.361 258 M HN 0.206 nan 8.290 nan 0.000 0.408 259 E N 0.431 120.529 120.200 -0.170 0.000 2.058 259 E HA -0.210 4.142 4.350 0.003 0.000 0.194 259 E C 1.932 178.479 176.600 -0.087 0.000 0.997 259 E CA 1.929 58.256 56.400 -0.123 0.000 0.801 259 E CB 0.057 29.679 29.700 -0.131 0.000 0.746 259 E HN 0.525 nan 8.360 nan 0.000 0.450 260 S N -0.074 115.570 115.700 -0.093 0.000 2.474 260 S HA -0.068 4.404 4.470 0.003 0.000 0.235 260 S C 1.456 176.070 174.600 0.024 0.000 0.997 260 S CA 0.641 58.825 58.200 -0.028 0.000 0.949 260 S CB 0.044 63.235 63.200 -0.015 0.000 0.766 260 S HN 0.205 nan 8.310 nan 0.000 0.517 261 E N 0.792 120.994 120.200 0.004 0.000 2.479 261 E HA 0.201 4.553 4.350 0.003 0.000 0.193 261 E C 1.345 177.953 176.600 0.013 0.000 1.049 261 E CA 0.520 56.952 56.400 0.054 0.000 0.870 261 E CB 0.058 29.798 29.700 0.066 0.000 0.944 261 E HN 0.725 nan 8.360 nan 0.000 0.492 262 G N 1.525 110.315 108.800 -0.017 0.000 2.159 262 G HA2 -0.300 3.661 3.960 0.003 0.000 0.256 262 G HA3 -0.300 3.661 3.960 0.003 0.000 0.256 262 G C 1.021 175.901 174.900 -0.034 0.000 0.977 262 G CA 0.493 45.585 45.100 -0.013 0.000 0.652 262 G HN 0.351 nan 8.290 nan 0.000 0.531 263 I N -0.168 120.342 120.570 -0.101 0.000 2.406 263 I HA 0.063 4.234 4.170 0.003 0.000 0.249 263 I C 2.634 178.776 176.117 0.041 0.000 1.122 263 I CA 1.054 62.283 61.300 -0.118 0.000 1.431 263 I CB -0.193 37.597 38.000 -0.349 0.000 1.087 263 I HN 0.285 nan 8.210 nan 0.000 0.424 264 I N 0.338 120.894 120.570 -0.023 0.000 2.439 264 I HA -0.050 4.122 4.170 0.003 0.000 0.251 264 I C 1.549 177.576 176.117 -0.151 0.000 1.139 264 I CA 0.431 61.686 61.300 -0.076 0.000 1.438 264 I CB -0.303 37.635 38.000 -0.104 0.000 1.085 264 I HN 0.165 nan 8.210 nan 0.000 0.427 265 G N 0.000 108.750 108.800 -0.084 0.000 5.446 265 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 265 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 265 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925