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 1i78_1_A DATA FIRST_RESID 1 DATA SEQUENCE STETLSFTPD NINADISLGT LSGKTKERVY LAEEGGRKVS QLDWKFNNAA DATA SEQUENCE IIKGAINWDL MPQISIGAAG WTTLGSRGGN MVDQDWMDSS NPGTWTDEAR DATA SEQUENCE HPDTQLNYAN EFDLNIKGWL LNEPNYRLGL MAGYQESRYS FTARGGSYIY DATA SEQUENCE SSEEGFRDDI GSFPNGERAI GYKQRFKMPY IGLTGSYRYE DFELGGTFKY DATA SEQUENCE SGWVESSDND EHYDPKGRIT YRSKVKDQNY YSVAVNAGYY VTPNAKVYVE DATA SEQUENCE GAWNRVTNKK GNTSLYDHNN NTSDYSKNGA GIENYNFITT AGLKYTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 T N 1.327 115.918 114.554 0.061 0.000 3.163 2 T HA 0.263 4.613 4.350 0.000 0.000 0.260 2 T C 0.558 175.313 174.700 0.092 0.000 1.156 2 T CA 1.934 64.096 62.100 0.104 0.000 1.072 2 T CB -0.635 68.323 68.868 0.149 0.000 0.937 2 T HN 0.690 nan 8.240 nan 0.000 0.528 3 E N 0.141 120.382 120.200 0.068 0.000 2.939 3 E HA 0.540 4.890 4.350 0.000 0.000 0.215 3 E C 0.238 176.867 176.600 0.049 0.000 1.025 3 E CA 0.107 56.542 56.400 0.059 0.000 1.259 3 E CB -0.183 29.549 29.700 0.052 0.000 1.228 3 E HN 0.667 nan 8.360 nan 0.000 0.443 4 T N 0.927 115.513 114.554 0.053 0.000 2.864 4 T HA 0.578 4.928 4.350 0.000 0.000 0.310 4 T C -0.157 174.578 174.700 0.059 0.000 1.040 4 T CA -0.638 61.490 62.100 0.046 0.000 0.977 4 T CB 0.133 69.022 68.868 0.035 0.000 0.976 4 T HN 0.126 nan 8.240 nan 0.000 0.459 5 L N 4.277 125.532 121.223 0.054 0.000 2.433 5 L HA 0.517 4.858 4.340 0.000 0.000 0.284 5 L C 0.830 177.743 176.870 0.072 0.000 1.120 5 L CA 0.311 55.188 54.840 0.061 0.000 0.879 5 L CB -0.298 41.788 42.059 0.046 0.000 1.232 5 L HN 0.866 nan 8.230 nan 0.000 0.454 6 S N 2.161 117.922 115.700 0.102 0.000 2.636 6 S HA 0.768 5.238 4.470 0.000 0.000 0.268 6 S C -1.239 173.497 174.600 0.228 0.000 1.159 6 S CA -0.880 57.398 58.200 0.130 0.000 0.815 6 S CB 1.659 64.914 63.200 0.091 0.000 1.130 6 S HN 0.145 nan 8.310 nan 0.000 0.471 7 F N 1.413 121.383 119.950 0.033 0.000 2.569 7 F HA 0.721 5.248 4.527 0.001 0.000 0.312 7 F C -0.331 175.494 175.800 0.042 0.000 1.109 7 F CA -0.178 57.845 58.000 0.039 0.000 0.919 7 F CB 2.319 41.335 39.000 0.028 0.000 1.211 7 F HN 0.976 nan 8.300 nan 0.000 0.446 8 T N 3.516 117.798 114.554 -0.453 0.000 3.734 8 T HA 0.281 4.631 4.350 0.000 0.000 0.238 8 T C -2.341 172.074 174.700 -0.475 0.000 1.205 8 T CA -1.244 60.624 62.100 -0.387 0.000 1.606 8 T CB 0.625 69.417 68.868 -0.127 0.000 0.832 8 T HN 0.407 nan 8.240 nan 0.000 0.655 9 P HA -0.085 nan 4.420 nan 0.000 0.234 9 P C 0.720 177.936 177.300 -0.139 0.000 1.162 9 P CA 0.873 63.712 63.100 -0.435 0.000 0.759 9 P CB 0.248 31.683 31.700 -0.441 0.000 0.813 10 D N 0.327 120.638 120.400 -0.149 0.000 2.162 10 D HA -0.092 4.549 4.640 0.000 0.000 0.203 10 D C 0.253 176.549 176.300 -0.006 0.000 0.967 10 D CA 0.416 54.382 54.000 -0.057 0.000 0.840 10 D CB -0.585 40.181 40.800 -0.057 0.000 0.972 10 D HN -0.023 nan 8.370 nan 0.000 0.482 11 N N 0.441 119.138 118.700 -0.004 0.000 2.416 11 N HA 0.210 4.950 4.740 0.000 0.000 0.271 11 N C -0.792 174.757 175.510 0.065 0.000 1.245 11 N CA 0.562 53.636 53.050 0.039 0.000 0.940 11 N CB 0.336 38.843 38.487 0.034 0.000 1.175 11 N HN 0.282 nan 8.380 nan 0.000 0.483 12 I N 1.092 121.699 120.570 0.061 0.000 2.769 12 I HA 0.403 4.573 4.170 0.000 0.000 0.298 12 I C -0.792 175.409 176.117 0.139 0.000 1.128 12 I CA -1.169 60.124 61.300 -0.011 0.000 1.031 12 I CB 2.334 40.223 38.000 -0.184 0.000 1.235 12 I HN 0.452 nan 8.210 nan 0.000 0.423 13 N N 3.385 122.127 118.700 0.071 0.000 2.264 13 N HA 0.793 5.534 4.740 0.000 0.000 0.288 13 N C -1.457 174.121 175.510 0.114 0.000 1.094 13 N CA -0.671 52.493 53.050 0.190 0.000 0.817 13 N CB 2.151 40.710 38.487 0.121 0.000 1.604 13 N HN 0.697 nan 8.380 nan 0.000 0.473 14 A N 0.514 123.472 122.820 0.229 0.000 2.330 14 A HA 0.698 5.019 4.320 0.000 0.000 0.329 14 A C -1.322 176.342 177.584 0.133 0.000 1.135 14 A CA -0.543 51.584 52.037 0.150 0.000 0.817 14 A CB 1.142 20.289 19.000 0.246 0.000 1.269 14 A HN 0.771 nan 8.150 nan 0.000 0.469 15 D N 0.838 121.306 120.400 0.113 0.000 2.736 15 D HA 0.477 5.118 4.640 0.000 0.000 0.243 15 D C -2.012 174.382 176.300 0.155 0.000 1.304 15 D CA -0.101 53.990 54.000 0.152 0.000 0.934 15 D CB 1.445 42.322 40.800 0.129 0.000 1.382 15 D HN 0.328 nan 8.370 nan 0.000 0.571 16 I N 2.785 123.450 120.570 0.158 0.000 2.498 16 I HA 0.568 4.738 4.170 0.000 0.000 0.290 16 I C -1.036 175.138 176.117 0.094 0.000 1.032 16 I CA -0.107 61.264 61.300 0.119 0.000 1.073 16 I CB 1.684 39.737 38.000 0.088 0.000 1.251 16 I HN 0.392 nan 8.210 nan 0.000 0.426 17 S N 6.916 122.665 115.700 0.082 0.000 2.596 17 S HA 0.812 5.282 4.470 0.000 0.000 0.270 17 S C -1.550 173.062 174.600 0.020 0.000 1.155 17 S CA -0.904 57.306 58.200 0.016 0.000 0.827 17 S CB 1.239 64.451 63.200 0.019 0.000 1.130 17 S HN 0.596 nan 8.310 nan 0.000 0.467 18 L N 0.570 121.782 121.223 -0.019 0.000 2.333 18 L HA 0.946 5.286 4.340 0.000 0.000 0.263 18 L C 0.640 177.497 176.870 -0.022 0.000 1.014 18 L CA -0.369 54.466 54.840 -0.007 0.000 0.820 18 L CB 2.076 44.129 42.059 -0.010 0.000 1.352 18 L HN 1.218 nan 8.230 nan 0.000 0.421 19 G N 0.019 108.810 108.800 -0.015 0.000 2.356 19 G HA2 0.423 4.383 3.960 0.000 0.000 0.281 19 G HA3 0.423 4.383 3.960 0.000 0.000 0.281 19 G C -1.280 173.607 174.900 -0.021 0.000 1.246 19 G CA 0.178 45.265 45.100 -0.022 0.000 0.889 19 G HN 0.647 nan 8.290 nan 0.000 0.486 20 T N -2.252 112.287 114.554 -0.024 0.000 2.916 20 T HA 0.746 5.096 4.350 0.000 0.000 0.292 20 T C -1.295 173.390 174.700 -0.025 0.000 1.055 20 T CA -0.645 61.451 62.100 -0.007 0.000 1.009 20 T CB 2.034 70.916 68.868 0.022 0.000 1.118 20 T HN 1.590 nan 8.240 nan 0.000 0.497 21 L N 1.193 122.429 121.223 0.022 0.000 2.381 21 L HA 0.804 5.145 4.340 0.000 0.000 0.274 21 L C -1.006 175.986 176.870 0.203 0.000 0.988 21 L CA -0.074 54.797 54.840 0.053 0.000 0.824 21 L CB 2.147 44.185 42.059 -0.034 0.000 1.263 21 L HN 0.891 nan 8.230 nan 0.000 0.410 22 S N 2.698 118.461 115.700 0.104 0.000 2.542 22 S HA 1.020 5.490 4.470 0.000 0.000 0.293 22 S C -0.282 174.167 174.600 -0.251 0.000 1.089 22 S CA -0.182 57.948 58.200 -0.117 0.000 0.961 22 S CB 1.805 65.022 63.200 0.029 0.000 1.062 22 S HN 1.130 nan 8.310 nan 0.000 0.483 23 G N 1.050 109.356 108.800 -0.823 0.000 2.488 23 G HA2 0.636 4.596 3.960 0.000 0.000 0.301 23 G HA3 0.636 4.596 3.960 0.000 0.000 0.301 23 G C -2.133 172.390 174.900 -0.629 0.000 1.339 23 G CA -0.687 44.091 45.100 -0.537 0.000 0.803 23 G HN 0.654 nan 8.290 nan 0.000 0.482 24 K N -0.779 119.235 120.400 -0.644 0.000 2.557 24 K HA 0.634 4.954 4.320 0.000 0.000 0.261 24 K C -1.838 174.538 176.600 -0.373 0.000 0.932 24 K CA -0.540 55.472 56.287 -0.458 0.000 0.829 24 K CB 2.432 34.596 32.500 -0.560 0.000 1.358 24 K HN 0.759 nan 8.250 nan 0.000 0.430 25 T N 2.421 116.920 114.554 -0.092 0.000 2.886 25 T HA 0.478 4.828 4.350 0.000 0.000 0.292 25 T C -1.615 173.139 174.700 0.089 0.000 1.012 25 T CA -0.696 61.402 62.100 -0.003 0.000 0.982 25 T CB 0.894 69.805 68.868 0.072 0.000 1.018 25 T HN 0.535 nan 8.240 nan 0.000 0.451 26 K N 3.589 124.042 120.400 0.088 0.000 2.339 26 K HA 0.332 4.652 4.320 0.000 0.000 0.264 26 K C -0.404 176.251 176.600 0.091 0.000 0.986 26 K CA -0.640 55.696 56.287 0.081 0.000 0.866 26 K CB 1.635 34.172 32.500 0.062 0.000 1.103 26 K HN 0.571 nan 8.250 nan 0.000 0.441 27 E N 4.546 124.780 120.200 0.056 0.000 2.081 27 E HA 0.146 4.496 4.350 0.000 0.000 0.281 27 E C -0.837 175.738 176.600 -0.043 0.000 0.986 27 E CA -0.452 55.953 56.400 0.010 0.000 0.796 27 E CB 0.700 30.314 29.700 -0.142 0.000 1.085 27 E HN 0.369 nan 8.360 nan 0.000 0.398 28 R N 2.510 122.976 120.500 -0.057 0.000 2.711 28 R HA 0.541 4.881 4.340 0.000 0.000 0.284 28 R C -1.121 175.003 176.300 -0.292 0.000 0.968 28 R CA -0.864 55.112 56.100 -0.207 0.000 0.924 28 R CB 2.160 32.286 30.300 -0.290 0.000 1.162 28 R HN 0.289 nan 8.270 nan 0.000 0.465 29 V N 2.961 122.620 119.914 -0.425 0.000 2.604 29 V HA 0.478 4.598 4.120 0.000 0.000 0.305 29 V C -1.181 174.611 176.094 -0.502 0.000 1.043 29 V CA -0.881 61.216 62.300 -0.338 0.000 0.888 29 V CB 1.504 33.189 31.823 -0.231 0.000 0.995 29 V HN 0.630 nan 8.190 nan 0.000 0.429 30 Y N 3.163 123.427 120.300 -0.060 0.000 2.524 30 Y HA 0.681 5.231 4.550 0.000 0.000 0.344 30 Y C -0.186 175.685 175.900 -0.049 0.000 1.012 30 Y CA -0.984 57.083 58.100 -0.056 0.000 1.068 30 Y CB 2.005 40.430 38.460 -0.058 0.000 1.249 30 Y HN 0.396 nan 8.280 nan 0.000 0.468 31 L N 2.418 123.718 121.223 0.129 0.000 2.277 31 L HA 0.452 4.792 4.340 0.000 0.000 0.284 31 L C 0.843 177.747 176.870 0.056 0.000 1.028 31 L CA -0.473 54.405 54.840 0.063 0.000 0.835 31 L CB 1.436 43.520 42.059 0.041 0.000 1.215 31 L HN 0.986 nan 8.230 nan 0.000 0.425 32 A N 3.354 126.196 122.820 0.035 0.000 1.858 32 A HA -0.117 4.204 4.320 0.000 0.000 0.216 32 A C 1.338 178.930 177.584 0.014 0.000 1.190 32 A CA 1.077 53.123 52.037 0.015 0.000 0.617 32 A CB -0.200 18.802 19.000 0.003 0.000 0.827 32 A HN 0.763 nan 8.150 nan 0.000 0.443 33 E N 0.514 120.723 120.200 0.016 0.000 2.467 33 E HA 0.151 4.501 4.350 0.000 0.000 0.321 33 E C -0.345 176.264 176.600 0.016 0.000 1.388 33 E CA 0.499 56.907 56.400 0.014 0.000 1.508 33 E CB -0.548 29.161 29.700 0.015 0.000 1.250 33 E HN 0.677 nan 8.360 nan 0.000 0.500 34 E N -0.358 119.852 120.200 0.016 0.000 2.763 34 E HA 0.136 4.486 4.350 0.000 0.000 0.163 34 E C 0.482 177.093 176.600 0.019 0.000 0.999 34 E CA 0.274 56.685 56.400 0.018 0.000 1.353 34 E CB -0.806 28.908 29.700 0.023 0.000 0.939 34 E HN 0.447 nan 8.360 nan 0.000 0.374 35 G N -0.064 108.743 108.800 0.012 0.000 2.212 35 G HA2 -0.329 3.631 3.960 0.000 0.000 0.266 35 G HA3 -0.329 3.631 3.960 0.000 0.000 0.266 35 G C 0.927 175.827 174.900 0.002 0.000 0.978 35 G CA 0.616 45.719 45.100 0.005 0.000 0.632 35 G HN 1.390 nan 8.290 nan 0.000 0.537 36 G N -0.385 108.427 108.800 0.019 0.000 2.182 36 G HA2 -0.063 3.897 3.960 0.000 0.000 0.248 36 G HA3 -0.063 3.897 3.960 0.000 0.000 0.248 36 G C 0.336 175.296 174.900 0.100 0.000 1.042 36 G CA 1.225 46.341 45.100 0.028 0.000 0.775 36 G HN 1.853 nan 8.290 nan 0.000 0.501 37 R N -0.426 120.130 120.500 0.094 0.000 2.615 37 R HA 0.568 4.908 4.340 0.000 0.000 0.270 37 R C 0.340 176.710 176.300 0.116 0.000 1.081 37 R CA -0.366 55.784 56.100 0.084 0.000 1.154 37 R CB 0.951 31.265 30.300 0.024 0.000 1.063 37 R HN 0.198 nan 8.270 nan 0.000 0.519 38 K N 1.699 122.080 120.400 -0.031 0.000 2.322 38 K HA 0.094 4.414 4.320 0.000 0.000 0.283 38 K C 0.574 177.045 176.600 -0.216 0.000 1.042 38 K CA -0.299 55.804 56.287 -0.307 0.000 0.958 38 K CB 1.152 33.321 32.500 -0.551 0.000 0.984 38 K HN 0.662 nan 8.250 nan 0.000 0.473 39 V N -0.581 119.279 119.914 -0.089 0.000 3.572 39 V HA 0.260 4.381 4.120 0.000 0.000 0.260 39 V C -0.092 176.198 176.094 0.327 0.000 1.324 39 V CA -0.002 62.402 62.300 0.173 0.000 1.068 39 V CB 0.787 32.652 31.823 0.070 0.000 0.837 39 V HN 0.489 nan 8.190 nan 0.000 0.450 40 S N 0.631 116.417 115.700 0.144 0.000 2.549 40 S HA 0.757 5.228 4.470 0.000 0.000 0.280 40 S C -1.105 173.572 174.600 0.128 0.000 1.109 40 S CA -0.485 57.808 58.200 0.154 0.000 0.905 40 S CB 2.326 65.501 63.200 -0.041 0.000 1.081 40 S HN 0.550 nan 8.310 nan 0.000 0.477 41 Q N 2.175 122.084 119.800 0.181 0.000 2.331 41 Q HA 0.374 4.714 4.340 0.000 0.000 0.249 41 Q C -2.134 173.846 176.000 -0.034 0.000 0.913 41 Q CA -0.461 55.395 55.803 0.087 0.000 0.874 41 Q CB 0.923 29.796 28.738 0.225 0.000 1.384 41 Q HN 0.605 nan 8.270 nan 0.000 0.427 42 L N 3.387 124.540 121.223 -0.117 0.000 2.287 42 L HA 0.485 4.825 4.340 0.000 0.000 0.287 42 L C -0.878 175.797 176.870 -0.325 0.000 1.022 42 L CA -0.553 54.102 54.840 -0.307 0.000 0.814 42 L CB 1.543 43.423 42.059 -0.298 0.000 1.217 42 L HN 0.674 nan 8.230 nan 0.000 0.420 43 D N 3.413 123.556 120.400 -0.428 0.000 2.473 43 D HA 0.298 4.939 4.640 0.000 0.000 0.226 43 D C -0.744 175.323 176.300 -0.389 0.000 1.089 43 D CA -0.023 53.812 54.000 -0.275 0.000 0.883 43 D CB 0.556 41.266 40.800 -0.150 0.000 1.029 43 D HN 0.159 nan 8.370 nan 0.000 0.517 44 W N 3.177 124.310 121.300 -0.278 0.000 2.338 44 W HA 0.378 5.038 4.660 0.000 0.000 0.307 44 W C 0.883 177.321 176.519 -0.135 0.000 1.167 44 W CA -0.926 56.209 57.345 -0.351 0.000 1.208 44 W CB 0.803 29.699 29.460 -0.940 0.000 1.228 44 W HN 0.135 nan 8.180 nan 0.000 0.499 45 K N 2.424 122.957 120.400 0.223 0.000 2.509 45 K HA 0.909 5.229 4.320 0.000 0.000 0.266 45 K C -1.368 175.484 176.600 0.420 0.000 0.987 45 K CA -0.984 55.434 56.287 0.219 0.000 0.868 45 K CB 2.478 34.999 32.500 0.037 0.000 1.421 45 K HN 0.462 nan 8.250 nan 0.000 0.444 46 F N -1.652 118.423 119.950 0.208 0.000 2.708 46 F HA 0.498 5.025 4.527 0.000 0.000 0.309 46 F C -1.976 173.921 175.800 0.163 0.000 1.120 46 F CA -0.932 57.188 58.000 0.200 0.000 0.978 46 F CB 1.077 40.232 39.000 0.259 0.000 1.283 46 F HN 0.582 nan 8.300 nan 0.000 0.439 47 N N 0.752 119.559 118.700 0.179 0.000 2.328 47 N HA 0.434 5.174 4.740 0.000 0.000 0.299 47 N C -1.179 174.439 175.510 0.179 0.000 1.179 47 N CA -1.059 52.050 53.050 0.099 0.000 0.793 47 N CB 0.856 39.381 38.487 0.064 0.000 1.366 47 N HN 0.733 nan 8.380 nan 0.000 0.493 48 N N -0.616 118.159 118.700 0.125 0.000 2.698 48 N HA -0.219 4.521 4.740 0.000 0.000 0.258 48 N C -1.079 174.513 175.510 0.137 0.000 0.978 48 N CA 0.633 53.749 53.050 0.109 0.000 0.777 48 N CB -1.093 37.436 38.487 0.071 0.000 0.907 48 N HN 0.622 nan 8.380 nan 0.000 0.543 49 A N -0.215 122.727 122.820 0.203 0.000 2.362 49 A HA 0.648 4.968 4.320 0.000 0.000 0.276 49 A C 0.834 178.469 177.584 0.086 0.000 1.153 49 A CA 0.042 52.175 52.037 0.160 0.000 0.813 49 A CB 0.621 19.737 19.000 0.193 0.000 1.081 49 A HN 0.532 nan 8.150 nan 0.000 0.507 50 A N 2.701 125.557 122.820 0.059 0.000 2.477 50 A HA 0.552 4.873 4.320 0.000 0.000 0.246 50 A C 0.220 177.824 177.584 0.034 0.000 1.078 50 A CA 0.132 52.192 52.037 0.037 0.000 0.770 50 A CB -0.361 18.660 19.000 0.035 0.000 1.011 50 A HN 1.558 nan 8.150 nan 0.000 0.494 51 I N -0.316 120.263 120.570 0.016 0.000 2.865 51 I HA 0.779 4.949 4.170 0.000 0.000 0.302 51 I C -0.953 175.197 176.117 0.054 0.000 1.140 51 I CA -1.169 60.153 61.300 0.037 0.000 1.021 51 I CB 2.077 40.041 38.000 -0.059 0.000 1.233 51 I HN 0.512 nan 8.210 nan 0.000 0.427 52 I N 3.560 124.196 120.570 0.110 0.000 2.404 52 I HA 0.563 4.733 4.170 0.000 0.000 0.293 52 I C -0.762 175.461 176.117 0.176 0.000 0.992 52 I CA -0.029 61.336 61.300 0.108 0.000 1.149 52 I CB 1.329 39.384 38.000 0.092 0.000 1.315 52 I HN 0.767 nan 8.210 nan 0.000 0.446 53 K N 4.759 125.254 120.400 0.159 0.000 2.375 53 K HA 0.886 5.206 4.320 0.000 0.000 0.249 53 K C -1.021 175.687 176.600 0.181 0.000 0.942 53 K CA -0.800 55.621 56.287 0.223 0.000 0.806 53 K CB 1.906 34.525 32.500 0.197 0.000 1.227 53 K HN 0.853 nan 8.250 nan 0.000 0.430 54 G N 0.702 109.614 108.800 0.187 0.000 2.720 54 G HA2 0.749 4.709 3.960 0.000 0.000 0.295 54 G HA3 0.749 4.709 3.960 0.000 0.000 0.295 54 G C -1.905 173.073 174.900 0.131 0.000 1.437 54 G CA -0.611 44.576 45.100 0.144 0.000 0.886 54 G HN 0.689 nan 8.290 nan 0.000 0.509 55 A N 0.268 123.148 122.820 0.100 0.000 2.549 55 A HA 0.842 5.162 4.320 0.000 0.000 0.297 55 A C -1.315 176.263 177.584 -0.010 0.000 1.061 55 A CA -0.576 51.502 52.037 0.068 0.000 0.690 55 A CB 1.330 20.383 19.000 0.089 0.000 1.287 55 A HN 0.814 nan 8.150 nan 0.000 0.402 56 I N 2.141 122.652 120.570 -0.099 0.000 2.447 56 I HA 0.348 4.518 4.170 0.000 0.000 0.287 56 I C -0.843 175.015 176.117 -0.432 0.000 1.023 56 I CA -0.621 60.468 61.300 -0.351 0.000 1.083 56 I CB 2.073 39.737 38.000 -0.560 0.000 1.245 56 I HN 0.543 nan 8.210 nan 0.000 0.434 57 N N 6.091 124.563 118.700 -0.380 0.000 2.342 57 N HA 0.387 5.127 4.740 0.000 0.000 0.293 57 N C -1.598 173.793 175.510 -0.198 0.000 1.026 57 N CA -0.496 52.463 53.050 -0.152 0.000 0.857 57 N CB 2.457 40.968 38.487 0.040 0.000 1.256 57 N HN 0.462 nan 8.380 nan 0.000 0.484 58 W N 1.407 122.767 121.300 0.101 0.000 2.318 58 W HA 0.259 4.920 4.660 0.001 0.000 0.315 58 W C -0.545 176.041 176.519 0.112 0.000 1.033 58 W CA -0.503 56.888 57.345 0.077 0.000 1.275 58 W CB 1.171 30.664 29.460 0.056 0.000 1.250 58 W HN 0.297 nan 8.180 nan 0.000 0.421 59 D N 4.559 125.123 120.400 0.272 0.000 2.631 59 D HA 0.115 4.755 4.640 0.000 0.000 0.227 59 D C 1.628 178.039 176.300 0.185 0.000 1.146 59 D CA 0.093 54.240 54.000 0.244 0.000 1.009 59 D CB 0.527 41.423 40.800 0.160 0.000 1.057 59 D HN 0.234 nan 8.370 nan 0.000 0.509 60 L N -0.331 121.023 121.223 0.217 0.000 2.012 60 L HA -0.094 4.247 4.340 0.000 0.000 0.210 60 L C 1.224 178.213 176.870 0.198 0.000 1.073 60 L CA 1.214 56.153 54.840 0.165 0.000 0.748 60 L CB -0.285 41.948 42.059 0.290 0.000 0.891 60 L HN 0.187 nan 8.230 nan 0.000 0.431 61 M N -2.391 117.355 119.600 0.243 0.000 2.631 61 M HA 0.283 4.763 4.480 0.000 0.000 0.288 61 M C -2.040 174.391 176.300 0.218 0.000 1.260 61 M CA -1.588 53.850 55.300 0.229 0.000 0.842 61 M CB 2.069 34.812 32.600 0.239 0.000 1.743 61 M HN -0.384 nan 8.290 nan 0.000 0.461 62 P HA -0.111 nan 4.420 nan 0.000 0.220 62 P C 0.651 178.118 177.300 0.278 0.000 1.148 62 P CA 1.324 64.512 63.100 0.146 0.000 0.803 62 P CB 0.241 31.995 31.700 0.090 0.000 0.782 63 Q N -1.217 118.743 119.800 0.267 0.000 2.212 63 Q HA 0.201 4.541 4.340 0.000 0.000 0.199 63 Q C 1.027 177.198 176.000 0.285 0.000 0.950 63 Q CA 0.628 56.593 55.803 0.270 0.000 0.863 63 Q CB 0.273 29.107 28.738 0.159 0.000 0.944 63 Q HN 0.287 nan 8.270 nan 0.000 0.465 64 I N -0.983 119.764 120.570 0.295 0.000 2.827 64 I HA 0.444 4.615 4.170 0.000 0.000 0.298 64 I C -1.462 174.812 176.117 0.262 0.000 1.235 64 I CA -0.630 60.770 61.300 0.168 0.000 1.021 64 I CB 2.124 40.173 38.000 0.081 0.000 1.259 64 I HN -0.153 nan 8.210 nan 0.000 0.427 65 S N 6.460 122.280 115.700 0.199 0.000 2.568 65 S HA 0.705 5.176 4.470 0.000 0.000 0.293 65 S C -0.976 173.749 174.600 0.208 0.000 1.089 65 S CA -0.603 57.775 58.200 0.297 0.000 0.945 65 S CB 1.928 65.405 63.200 0.462 0.000 1.077 65 S HN 0.372 nan 8.310 nan 0.000 0.485 66 I N 1.605 122.352 120.570 0.296 0.000 2.530 66 I HA 0.724 4.895 4.170 0.000 0.000 0.297 66 I C 0.523 176.915 176.117 0.459 0.000 1.011 66 I CA -0.434 61.041 61.300 0.291 0.000 1.107 66 I CB 1.289 39.410 38.000 0.202 0.000 1.285 66 I HN 0.800 nan 8.210 nan 0.000 0.436 67 G N 3.128 112.152 108.800 0.373 0.000 2.706 67 G HA2 0.782 4.742 3.960 0.000 0.000 0.297 67 G HA3 0.782 4.742 3.960 0.000 0.000 0.297 67 G C -1.822 173.286 174.900 0.345 0.000 1.403 67 G CA -0.584 44.731 45.100 0.359 0.000 0.954 67 G HN 0.771 nan 8.290 nan 0.000 0.500 68 A N -0.047 122.963 122.820 0.317 0.000 2.356 68 A HA 1.002 5.323 4.320 0.000 0.000 0.310 68 A C -0.068 177.631 177.584 0.192 0.000 1.075 68 A CA 0.033 52.239 52.037 0.281 0.000 0.746 68 A CB 1.579 20.777 19.000 0.331 0.000 1.221 68 A HN 2.183 nan 8.150 nan 0.000 0.443 69 A N 0.947 123.888 122.820 0.202 0.000 2.532 69 A HA 1.040 5.360 4.320 0.000 0.000 0.290 69 A C -0.083 177.600 177.584 0.166 0.000 1.143 69 A CA -0.280 51.859 52.037 0.171 0.000 0.728 69 A CB 1.749 20.854 19.000 0.175 0.000 1.317 69 A HN 2.484 nan 8.150 nan 0.000 0.414 70 G N -0.866 108.024 108.800 0.150 0.000 2.489 70 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 70 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 70 G C -1.279 173.728 174.900 0.179 0.000 1.487 70 G CA 0.017 45.165 45.100 0.080 0.000 0.795 70 G HN 1.759 nan 8.290 nan 0.000 0.513 71 W N -0.638 120.696 121.300 0.058 0.000 3.066 71 W HA 0.793 5.453 4.660 0.000 0.000 0.330 71 W C -1.524 175.003 176.519 0.014 0.000 1.253 71 W CA -0.698 56.670 57.345 0.038 0.000 1.187 71 W CB 1.428 30.912 29.460 0.040 0.000 1.434 71 W HN 1.131 nan 8.180 nan 0.000 0.572 72 T N 0.546 115.436 114.554 0.559 0.000 2.885 72 T HA 0.382 4.733 4.350 0.000 0.000 0.322 72 T C -0.538 174.368 174.700 0.344 0.000 1.387 72 T CA -0.107 62.221 62.100 0.381 0.000 1.041 72 T CB 1.200 70.128 68.868 0.100 0.000 1.287 72 T HN 0.712 nan 8.240 nan 0.000 0.491 73 T N 2.184 116.896 114.554 0.264 0.000 2.918 73 T HA 0.471 4.821 4.350 0.000 0.000 0.302 73 T C 0.638 175.394 174.700 0.094 0.000 1.045 73 T CA -0.645 61.544 62.100 0.149 0.000 1.114 73 T CB 0.162 69.088 68.868 0.096 0.000 0.965 73 T HN 0.517 nan 8.240 nan 0.000 0.540 74 L N 3.294 124.558 121.223 0.069 0.000 2.598 74 L HA 0.529 4.869 4.340 0.000 0.000 0.241 74 L C 1.235 178.128 176.870 0.039 0.000 1.244 74 L CA -0.142 54.728 54.840 0.049 0.000 1.198 74 L CB -0.993 41.093 42.059 0.044 0.000 1.448 74 L HN 1.274 nan 8.230 nan 0.000 0.406 75 G N -0.060 108.763 108.800 0.038 0.000 2.592 75 G HA2 -0.163 3.797 3.960 0.000 0.000 0.684 75 G HA3 -0.163 3.797 3.960 0.000 0.000 0.684 75 G C -0.491 174.426 174.900 0.030 0.000 1.291 75 G CA -0.739 44.380 45.100 0.032 0.000 0.891 75 G HN 0.247 nan 8.290 nan 0.000 0.544 76 S N -0.190 115.525 115.700 0.024 0.000 2.641 76 S HA 0.832 5.303 4.470 0.000 0.000 0.261 76 S C 0.382 174.991 174.600 0.015 0.000 1.257 76 S CA -0.273 57.931 58.200 0.007 0.000 0.983 76 S CB 1.190 64.398 63.200 0.013 0.000 0.990 76 S HN 0.757 nan 8.310 nan 0.000 0.572 77 R N 0.149 120.653 120.500 0.008 0.000 2.522 77 R HA 0.343 4.683 4.340 0.000 0.000 0.273 77 R C -0.405 175.952 176.300 0.094 0.000 1.133 77 R CA -0.398 55.736 56.100 0.058 0.000 0.969 77 R CB 1.317 31.663 30.300 0.078 0.000 1.235 77 R HN 0.867 nan 8.270 nan 0.000 0.433 78 G N 0.755 109.625 108.800 0.116 0.000 2.406 78 G HA2 0.460 4.420 3.960 0.000 0.000 0.251 78 G HA3 0.460 4.420 3.960 0.000 0.000 0.251 78 G C 0.151 175.171 174.900 0.201 0.000 1.271 78 G CA 0.443 45.628 45.100 0.141 0.000 0.859 78 G HN 0.591 nan 8.290 nan 0.000 0.540 79 G N 0.372 109.317 108.800 0.242 0.000 3.291 79 G HA2 0.593 4.553 3.960 0.000 0.000 0.173 79 G HA3 0.593 4.553 3.960 0.000 0.000 0.173 79 G C -0.735 174.292 174.900 0.212 0.000 1.099 79 G CA -0.478 44.799 45.100 0.296 0.000 0.794 79 G HN 0.807 nan 8.290 nan 0.000 0.651 80 N N -1.402 117.420 118.700 0.203 0.000 2.710 80 N HA 0.525 5.265 4.740 0.000 0.000 0.257 80 N C -1.800 173.713 175.510 0.006 0.000 1.327 80 N CA -0.469 52.640 53.050 0.097 0.000 0.861 80 N CB 2.394 40.920 38.487 0.064 0.000 1.532 80 N HN 0.686 nan 8.380 nan 0.000 0.499 81 M N 1.239 120.774 119.600 -0.108 0.000 2.365 81 M HA 0.506 4.987 4.480 0.000 0.000 0.287 81 M C -2.351 173.781 176.300 -0.280 0.000 1.154 81 M CA -0.432 54.631 55.300 -0.395 0.000 0.941 81 M CB 1.453 33.568 32.600 -0.809 0.000 1.704 81 M HN 0.024 nan 8.290 nan 0.000 0.479 82 V N 2.882 122.585 119.914 -0.351 0.000 2.588 82 V HA 0.647 4.767 4.120 0.000 0.000 0.304 82 V C -1.420 174.501 176.094 -0.290 0.000 1.042 82 V CA -0.339 61.825 62.300 -0.226 0.000 0.877 82 V CB 1.909 33.611 31.823 -0.201 0.000 0.996 82 V HN 0.890 nan 8.190 nan 0.000 0.425 83 D N 3.760 124.044 120.400 -0.193 0.000 2.462 83 D HA 0.420 5.060 4.640 0.000 0.000 0.245 83 D C -0.482 175.706 176.300 -0.186 0.000 1.122 83 D CA -0.240 53.654 54.000 -0.176 0.000 0.864 83 D CB 1.286 42.029 40.800 -0.096 0.000 1.098 83 D HN 0.597 nan 8.370 nan 0.000 0.541 84 Q N 2.131 121.773 119.800 -0.262 0.000 2.248 84 Q HA 0.549 4.889 4.340 0.000 0.000 0.263 84 Q C -0.806 174.942 176.000 -0.420 0.000 1.007 84 Q CA -0.960 54.554 55.803 -0.481 0.000 0.877 84 Q CB 2.359 30.610 28.738 -0.811 0.000 1.315 84 Q HN 0.419 nan 8.270 nan 0.000 0.454 85 D N 0.167 120.268 120.400 -0.499 0.000 2.732 85 D HA 0.308 4.948 4.640 0.000 0.000 0.229 85 D C -1.037 175.084 176.300 -0.299 0.000 1.152 85 D CA -0.369 53.503 54.000 -0.214 0.000 0.854 85 D CB 1.661 42.416 40.800 -0.075 0.000 1.590 85 D HN 0.498 nan 8.370 nan 0.000 0.468 86 W N 2.604 123.948 121.300 0.073 0.000 2.317 86 W HA 0.147 4.807 4.660 0.000 0.000 0.290 86 W C 0.696 177.226 176.519 0.019 0.000 0.937 86 W CA -0.546 56.847 57.345 0.079 0.000 1.790 86 W CB 0.816 30.319 29.460 0.072 0.000 1.847 86 W HN 0.222 nan 8.180 nan 0.000 0.411 87 M N -0.376 119.294 119.600 0.117 0.000 2.562 87 M HA -0.029 4.452 4.480 0.000 0.000 0.257 87 M C 0.245 176.554 176.300 0.015 0.000 1.099 87 M CA 1.177 56.502 55.300 0.043 0.000 1.099 87 M CB -0.596 31.991 32.600 -0.022 0.000 1.427 87 M HN 0.025 nan 8.290 nan 0.000 0.489 88 D N 1.098 121.507 120.400 0.014 0.000 2.441 88 D HA 0.126 4.767 4.640 0.000 0.000 0.221 88 D C 1.001 177.322 176.300 0.035 0.000 1.156 88 D CA -0.025 53.960 54.000 -0.025 0.000 0.896 88 D CB 0.819 41.552 40.800 -0.113 0.000 1.028 88 D HN 0.161 nan 8.370 nan 0.000 0.509 89 S N 1.281 116.997 115.700 0.027 0.000 2.507 89 S HA -0.167 4.303 4.470 0.000 0.000 0.235 89 S C 1.658 176.275 174.600 0.028 0.000 0.988 89 S CA 0.890 59.112 58.200 0.036 0.000 0.944 89 S CB -0.234 62.980 63.200 0.024 0.000 0.762 89 S HN 0.343 nan 8.310 nan 0.000 0.526 90 S N 0.987 116.696 115.700 0.015 0.000 2.524 90 S HA 0.233 4.703 4.470 0.000 0.000 0.216 90 S C 0.675 175.293 174.600 0.029 0.000 0.987 90 S CA -0.381 57.827 58.200 0.014 0.000 0.909 90 S CB -0.196 63.004 63.200 -0.001 0.000 0.781 90 S HN 0.496 nan 8.310 nan 0.000 0.521 91 N N 1.922 120.650 118.700 0.045 0.000 2.628 91 N HA 0.302 5.042 4.740 0.000 0.000 0.299 91 N C -3.244 172.347 175.510 0.136 0.000 1.834 91 N CA -0.795 52.303 53.050 0.080 0.000 0.871 91 N CB 1.318 39.853 38.487 0.081 0.000 1.377 91 N HN 0.284 nan 8.380 nan 0.000 0.493 92 P HA 0.227 nan 4.420 nan 0.000 0.270 92 P C 0.924 178.310 177.300 0.142 0.000 1.242 92 P CA 0.675 63.869 63.100 0.156 0.000 0.768 92 P CB 0.753 32.492 31.700 0.065 0.000 0.820 93 G N 1.996 110.962 108.800 0.276 0.000 3.259 93 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 93 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 93 G C -0.116 175.028 174.900 0.408 0.000 0.993 93 G CA 0.163 45.397 45.100 0.223 0.000 0.836 93 G HN 0.707 nan 8.290 nan 0.000 0.514 94 T N -0.236 114.592 114.554 0.455 0.000 2.840 94 T HA 0.537 4.887 4.350 0.000 0.000 0.287 94 T C 0.322 175.151 174.700 0.216 0.000 0.991 94 T CA -0.609 61.660 62.100 0.282 0.000 0.964 94 T CB 1.111 70.057 68.868 0.130 0.000 0.954 94 T HN 0.887 nan 8.240 nan 0.000 0.438 95 W N 3.863 125.104 121.300 -0.098 0.000 2.158 95 W HA 0.333 4.994 4.660 0.000 0.000 0.339 95 W C 0.420 176.848 176.519 -0.151 0.000 1.294 95 W CA -0.114 56.839 57.345 -0.653 0.000 1.231 95 W CB -0.057 28.869 29.460 -0.889 0.000 1.143 95 W HN 0.851 nan 8.180 nan 0.000 0.571 96 T N -1.264 113.368 114.554 0.129 0.000 3.015 96 T HA 0.137 4.488 4.350 0.000 0.000 0.250 96 T C -0.534 174.420 174.700 0.423 0.000 1.057 96 T CA 0.336 62.546 62.100 0.183 0.000 1.066 96 T CB 0.098 68.952 68.868 -0.024 0.000 0.959 96 T HN 0.355 nan 8.240 nan 0.000 0.488 97 D N 0.514 121.213 120.400 0.499 0.000 2.964 97 D HA 0.512 5.152 4.640 0.000 0.000 0.234 97 D C -1.305 175.081 176.300 0.144 0.000 1.223 97 D CA -0.473 53.813 54.000 0.476 0.000 0.889 97 D CB 2.096 43.019 40.800 0.205 0.000 1.609 97 D HN 0.275 nan 8.370 nan 0.000 0.523 98 E N 1.258 121.467 120.200 0.016 0.000 2.241 98 E HA 0.664 5.014 4.350 0.000 0.000 0.263 98 E C -1.640 174.894 176.600 -0.110 0.000 0.882 98 E CA -0.956 55.196 56.400 -0.413 0.000 0.769 98 E CB 1.392 30.391 29.700 -1.169 0.000 1.185 98 E HN 0.490 nan 8.360 nan 0.000 0.415 99 A N 5.300 128.113 122.820 -0.012 0.000 2.287 99 A HA 0.569 4.890 4.320 0.000 0.000 0.317 99 A C -0.461 177.082 177.584 -0.068 0.000 1.220 99 A CA -0.667 51.405 52.037 0.059 0.000 0.835 99 A CB 0.690 19.890 19.000 0.333 0.000 1.180 99 A HN 0.635 nan 8.150 nan 0.000 0.500 100 R N 1.917 122.298 120.500 -0.198 0.000 2.474 100 R HA 0.503 4.843 4.340 0.000 0.000 0.295 100 R C -1.100 174.979 176.300 -0.368 0.000 0.980 100 R CA -0.549 55.444 56.100 -0.178 0.000 0.934 100 R CB 1.183 31.406 30.300 -0.130 0.000 1.101 100 R HN 0.814 nan 8.270 nan 0.000 0.469 101 H N 3.078 122.103 119.070 -0.074 0.000 2.716 101 H HA 0.154 4.710 4.556 0.000 0.000 0.260 101 H C -2.083 173.229 175.328 -0.028 0.000 1.280 101 H CA -1.799 54.219 56.048 -0.050 0.000 1.506 101 H CB 1.794 31.491 29.762 -0.108 0.000 1.514 101 H HN 0.364 nan 8.280 nan 0.000 0.502 102 P HA -0.111 nan 4.420 nan 0.000 0.221 102 P C 0.774 178.129 177.300 0.092 0.000 1.150 102 P CA 1.008 64.148 63.100 0.065 0.000 0.800 102 P CB 0.314 32.037 31.700 0.038 0.000 0.787 103 D N 0.070 120.530 120.400 0.101 0.000 2.688 103 D HA 0.075 4.716 4.640 0.000 0.000 0.228 103 D C -0.543 175.835 176.300 0.131 0.000 1.116 103 D CA 0.200 54.263 54.000 0.105 0.000 1.023 103 D CB -0.882 39.973 40.800 0.091 0.000 1.100 103 D HN -0.051 nan 8.370 nan 0.000 0.487 104 T N 1.147 115.790 114.554 0.149 0.000 2.907 104 T HA 0.576 4.926 4.350 0.000 0.000 0.292 104 T C -0.757 174.074 174.700 0.218 0.000 1.043 104 T CA -0.899 61.322 62.100 0.201 0.000 1.003 104 T CB 1.925 70.921 68.868 0.214 0.000 1.084 104 T HN 0.353 nan 8.240 nan 0.000 0.483 105 Q N 0.875 120.825 119.800 0.250 0.000 2.377 105 Q HA 0.681 5.021 4.340 0.000 0.000 0.279 105 Q C -1.762 174.322 176.000 0.140 0.000 1.049 105 Q CA -1.151 54.763 55.803 0.186 0.000 0.825 105 Q CB 1.496 30.295 28.738 0.102 0.000 1.401 105 Q HN 0.484 nan 8.270 nan 0.000 0.404 106 L N 3.174 124.380 121.223 -0.027 0.000 2.295 106 L HA 0.319 4.659 4.340 0.000 0.000 0.288 106 L C 0.245 176.920 176.870 -0.325 0.000 1.079 106 L CA 0.056 54.638 54.840 -0.429 0.000 0.830 106 L CB 0.189 41.809 42.059 -0.732 0.000 1.200 106 L HN 0.738 nan 8.230 nan 0.000 0.438 107 N N 3.880 122.371 118.700 -0.349 0.000 2.069 107 N HA -0.135 4.605 4.740 0.000 0.000 0.191 107 N C -0.438 175.010 175.510 -0.104 0.000 1.031 107 N CA 1.991 54.923 53.050 -0.196 0.000 0.852 107 N CB -0.208 38.148 38.487 -0.220 0.000 1.018 107 N HN 0.741 nan 8.380 nan 0.000 0.423 108 Y N -3.331 116.815 120.300 -0.256 0.000 2.779 108 Y HA 0.700 5.251 4.550 0.000 0.000 0.340 108 Y C -1.741 173.983 175.900 -0.293 0.000 1.252 108 Y CA -1.847 56.124 58.100 -0.215 0.000 1.072 108 Y CB 0.815 39.188 38.460 -0.145 0.000 1.343 108 Y HN 0.050 nan 8.280 nan 0.000 0.450 109 A N 2.031 124.898 122.820 0.079 0.000 2.577 109 A HA 0.746 5.066 4.320 0.000 0.000 0.297 109 A C -1.782 175.790 177.584 -0.020 0.000 1.060 109 A CA -0.343 51.624 52.037 -0.115 0.000 0.697 109 A CB 1.450 20.310 19.000 -0.232 0.000 1.281 109 A HN 1.409 nan 8.150 nan 0.000 0.402 110 N N 1.108 119.553 118.700 -0.425 0.000 3.106 110 N HA 0.686 5.426 4.740 0.000 0.000 0.253 110 N C -1.565 173.215 175.510 -1.217 0.000 1.506 110 N CA -0.591 51.988 53.050 -0.784 0.000 0.876 110 N CB 2.216 40.501 38.487 -0.337 0.000 1.452 110 N HN 0.711 nan 8.380 nan 0.000 0.542 111 E N 0.056 119.511 120.200 -1.241 0.000 2.400 111 E HA 0.322 4.672 4.350 0.000 0.000 0.285 111 E C -1.936 174.355 176.600 -0.516 0.000 1.005 111 E CA -0.457 55.357 56.400 -0.977 0.000 0.816 111 E CB 1.765 30.668 29.700 -1.328 0.000 1.220 111 E HN 0.499 nan 8.360 nan 0.000 0.426 112 F N 1.468 121.218 119.950 -0.332 0.000 2.593 112 F HA 0.846 5.373 4.527 0.000 0.000 0.320 112 F C -1.150 174.597 175.800 -0.089 0.000 1.060 112 F CA -0.937 56.966 58.000 -0.163 0.000 0.940 112 F CB 1.849 40.794 39.000 -0.093 0.000 1.268 112 F HN 0.198 nan 8.300 nan 0.000 0.475 113 D N 2.211 122.762 120.400 0.251 0.000 2.966 113 D HA 0.476 5.117 4.640 0.000 0.000 0.222 113 D C -1.956 174.541 176.300 0.329 0.000 1.292 113 D CA -0.193 53.919 54.000 0.187 0.000 0.907 113 D CB 1.891 42.759 40.800 0.113 0.000 1.621 113 D HN 0.764 nan 8.370 nan 0.000 0.557 114 L N 3.639 125.074 121.223 0.353 0.000 2.333 114 L HA 0.620 4.960 4.340 0.000 0.000 0.280 114 L C -0.173 176.829 176.870 0.220 0.000 1.004 114 L CA -0.802 54.216 54.840 0.296 0.000 0.820 114 L CB 1.592 43.829 42.059 0.297 0.000 1.247 114 L HN 0.508 nan 8.230 nan 0.000 0.416 115 N N 3.126 121.936 118.700 0.184 0.000 2.853 115 N HA 0.762 5.502 4.740 0.000 0.000 0.258 115 N C -1.204 174.353 175.510 0.079 0.000 1.444 115 N CA -0.992 52.121 53.050 0.104 0.000 0.837 115 N CB 1.858 40.443 38.487 0.163 0.000 1.489 115 N HN 0.516 nan 8.380 nan 0.000 0.529 116 I N -3.821 116.755 120.570 0.011 0.000 2.730 116 I HA 0.671 4.841 4.170 0.000 0.000 0.298 116 I C -1.430 174.637 176.117 -0.083 0.000 1.089 116 I CA -0.962 60.331 61.300 -0.011 0.000 1.041 116 I CB 2.296 40.278 38.000 -0.030 0.000 1.235 116 I HN 0.394 nan 8.210 nan 0.000 0.423 117 K N 3.274 123.574 120.400 -0.167 0.000 2.376 117 K HA 0.634 4.954 4.320 0.000 0.000 0.257 117 K C -0.321 175.949 176.600 -0.549 0.000 0.939 117 K CA -0.408 55.617 56.287 -0.437 0.000 0.809 117 K CB 2.260 34.333 32.500 -0.712 0.000 1.121 117 K HN 0.905 nan 8.250 nan 0.000 0.425 118 G N 2.735 111.265 108.800 -0.450 0.000 2.468 118 G HA2 0.239 4.200 3.960 0.000 0.000 0.320 118 G HA3 0.239 4.200 3.960 0.000 0.000 0.320 118 G C -1.084 173.650 174.900 -0.276 0.000 1.137 118 G CA -0.643 44.291 45.100 -0.277 0.000 0.984 118 G HN 0.515 nan 8.290 nan 0.000 0.462 119 W N 2.702 124.053 121.300 0.085 0.000 2.303 119 W HA 0.290 4.951 4.660 0.001 0.000 0.318 119 W C 0.763 177.332 176.519 0.084 0.000 1.362 119 W CA -1.016 56.382 57.345 0.088 0.000 1.234 119 W CB 1.079 30.588 29.460 0.082 0.000 1.248 119 W HN 0.288 nan 8.180 nan 0.000 0.546 120 L N 3.310 124.740 121.223 0.344 0.000 2.357 120 L HA 0.257 4.597 4.340 0.000 0.000 0.211 120 L C 0.416 177.435 176.870 0.250 0.000 1.075 120 L CA 0.754 55.733 54.840 0.232 0.000 0.830 120 L CB -0.650 41.517 42.059 0.180 0.000 0.996 120 L HN 0.276 nan 8.230 nan 0.000 0.467 121 L N -0.262 121.152 121.223 0.318 0.000 2.436 121 L HA 0.474 4.814 4.340 0.000 0.000 0.268 121 L C -0.815 176.168 176.870 0.188 0.000 0.974 121 L CA -0.402 54.606 54.840 0.280 0.000 0.826 121 L CB 1.953 44.234 42.059 0.369 0.000 1.291 121 L HN -0.077 nan 8.230 nan 0.000 0.406 122 N N 2.480 121.192 118.700 0.021 0.000 2.685 122 N HA 0.253 4.993 4.740 0.000 0.000 0.252 122 N C -1.172 174.168 175.510 -0.282 0.000 1.261 122 N CA -0.180 52.745 53.050 -0.209 0.000 0.768 122 N CB 1.275 39.621 38.487 -0.234 0.000 1.304 122 N HN 0.547 nan 8.380 nan 0.000 0.536 123 E N 0.921 120.840 120.200 -0.469 0.000 2.334 123 E HA 0.503 4.854 4.350 0.000 0.000 0.256 123 E C -1.640 174.674 176.600 -0.477 0.000 0.958 123 E CA -1.498 54.563 56.400 -0.564 0.000 0.821 123 E CB 0.749 29.795 29.700 -1.091 0.000 1.269 123 E HN 0.164 nan 8.360 nan 0.000 0.413 124 P HA 0.035 nan 4.420 nan 0.000 0.219 124 P C 0.559 177.665 177.300 -0.323 0.000 1.150 124 P CA 1.011 63.929 63.100 -0.304 0.000 0.814 124 P CB 0.384 31.943 31.700 -0.235 0.000 0.787 125 N N -1.890 116.587 118.700 -0.372 0.000 2.205 125 N HA 0.098 4.838 4.740 0.000 0.000 0.201 125 N C -0.331 175.025 175.510 -0.256 0.000 1.128 125 N CA 0.183 53.041 53.050 -0.321 0.000 0.867 125 N CB 0.494 38.820 38.487 -0.268 0.000 0.996 125 N HN 0.311 nan 8.380 nan 0.000 0.503 126 Y N -1.813 118.381 120.300 -0.177 0.000 2.521 126 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 126 Y C -1.039 174.846 175.900 -0.024 0.000 1.151 126 Y CA -1.309 56.768 58.100 -0.039 0.000 1.054 126 Y CB 0.826 39.381 38.460 0.159 0.000 1.338 126 Y HN -0.307 nan 8.280 nan 0.000 0.453 127 R N 2.906 123.522 120.500 0.192 0.000 2.621 127 R HA 0.793 5.133 4.340 0.000 0.000 0.284 127 R C -2.243 174.247 176.300 0.317 0.000 0.998 127 R CA -0.878 55.266 56.100 0.073 0.000 0.895 127 R CB 1.968 32.122 30.300 -0.243 0.000 1.195 127 R HN 0.948 nan 8.270 nan 0.000 0.450 128 L N 2.859 124.353 121.223 0.452 0.000 2.476 128 L HA 0.741 5.081 4.340 0.000 0.000 0.269 128 L C -1.053 176.172 176.870 0.591 0.000 0.965 128 L CA -0.465 54.652 54.840 0.462 0.000 0.845 128 L CB 2.093 44.340 42.059 0.313 0.000 1.259 128 L HN 0.875 nan 8.230 nan 0.000 0.403 129 G N 4.283 113.335 108.800 0.420 0.000 2.667 129 G HA2 0.572 4.532 3.960 0.000 0.000 0.298 129 G HA3 0.572 4.532 3.960 0.000 0.000 0.298 129 G C -1.366 173.495 174.900 -0.065 0.000 1.377 129 G CA -0.650 44.464 45.100 0.024 0.000 0.964 129 G HN 0.438 nan 8.290 nan 0.000 0.493 130 L N 0.745 121.911 121.223 -0.095 0.000 2.418 130 L HA 0.592 4.932 4.340 0.000 0.000 0.265 130 L C 0.486 177.302 176.870 -0.090 0.000 1.143 130 L CA -0.243 54.576 54.840 -0.035 0.000 0.809 130 L CB 1.221 43.271 42.059 -0.015 0.000 1.124 130 L HN 0.293 nan 8.230 nan 0.000 0.456 131 M N 1.658 121.262 119.600 0.007 0.000 2.619 131 M HA 0.747 5.227 4.480 0.000 0.000 0.297 131 M C -0.987 175.311 176.300 -0.003 0.000 1.229 131 M CA -0.585 54.722 55.300 0.012 0.000 0.860 131 M CB 2.540 35.226 32.600 0.144 0.000 1.741 131 M HN 0.629 nan 8.290 nan 0.000 0.462 132 A N 0.998 123.758 122.820 -0.100 0.000 2.465 132 A HA 0.914 5.234 4.320 0.000 0.000 0.292 132 A C -0.769 176.606 177.584 -0.348 0.000 1.041 132 A CA -0.314 51.598 52.037 -0.208 0.000 0.718 132 A CB 1.544 20.466 19.000 -0.130 0.000 1.266 132 A HN 0.996 nan 8.150 nan 0.000 0.403 133 G N -0.203 108.160 108.800 -0.729 0.000 2.619 133 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 133 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 133 G C -2.154 172.483 174.900 -0.438 0.000 1.330 133 G CA -0.435 44.306 45.100 -0.598 0.000 0.789 133 G HN 1.498 nan 8.290 nan 0.000 0.487 134 Y N 0.251 120.475 120.300 -0.128 0.000 2.457 134 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 134 Y C -0.575 175.391 175.900 0.110 0.000 0.994 134 Y CA -0.643 57.481 58.100 0.041 0.000 1.031 134 Y CB 2.016 40.492 38.460 0.026 0.000 1.246 134 Y HN 0.587 nan 8.280 nan 0.000 0.449 135 Q N 3.849 123.259 119.800 -0.649 0.000 2.423 135 Q HA 0.504 4.844 4.340 0.000 0.000 0.278 135 Q C -1.620 173.735 176.000 -1.075 0.000 1.097 135 Q CA -1.156 54.206 55.803 -0.735 0.000 0.809 135 Q CB 3.242 31.717 28.738 -0.439 0.000 1.391 135 Q HN 0.658 nan 8.270 nan 0.000 0.428 136 E N 1.063 120.590 120.200 -1.123 0.000 2.263 136 E HA 0.405 4.755 4.350 0.000 0.000 0.268 136 E C -1.552 174.723 176.600 -0.542 0.000 0.884 136 E CA -0.404 55.525 56.400 -0.784 0.000 0.766 136 E CB 2.138 31.385 29.700 -0.754 0.000 1.196 136 E HN 0.643 nan 8.360 nan 0.000 0.416 137 S N 3.137 118.692 115.700 -0.242 0.000 2.568 137 S HA 0.727 5.197 4.470 0.000 0.000 0.293 137 S C -0.407 174.202 174.600 0.014 0.000 1.089 137 S CA -1.010 57.076 58.200 -0.189 0.000 0.945 137 S CB 2.175 65.327 63.200 -0.080 0.000 1.077 137 S HN 0.426 nan 8.310 nan 0.000 0.485 138 R N 0.563 120.971 120.500 -0.153 0.000 2.686 138 R HA 0.615 4.955 4.340 0.000 0.000 0.283 138 R C -1.826 174.334 176.300 -0.234 0.000 0.978 138 R CA -0.642 55.441 56.100 -0.027 0.000 0.897 138 R CB 1.683 31.991 30.300 0.014 0.000 1.192 138 R HN 0.719 nan 8.270 nan 0.000 0.457 139 Y N -0.462 119.785 120.300 -0.089 0.000 2.512 139 Y HA 0.506 5.056 4.550 0.000 0.000 0.348 139 Y C -0.124 175.446 175.900 -0.551 0.000 0.990 139 Y CA -0.828 57.090 58.100 -0.303 0.000 1.033 139 Y CB 2.696 41.103 38.460 -0.087 0.000 1.259 139 Y HN 0.429 nan 8.280 nan 0.000 0.461 140 S N 2.806 118.021 115.700 -0.809 0.000 2.677 140 S HA 0.802 5.273 4.470 0.000 0.000 0.283 140 S C -1.734 172.406 174.600 -0.768 0.000 1.159 140 S CA -0.435 57.292 58.200 -0.788 0.000 1.001 140 S CB 0.036 62.470 63.200 -1.276 0.000 1.032 140 S HN 0.432 nan 8.310 nan 0.000 0.487 141 F N 1.563 121.325 119.950 -0.313 0.000 2.618 141 F HA 0.776 5.303 4.527 0.000 0.000 0.332 141 F C 0.477 176.248 175.800 -0.049 0.000 1.061 141 F CA -0.637 57.269 58.000 -0.156 0.000 0.974 141 F CB 2.397 41.314 39.000 -0.137 0.000 1.310 141 F HN 0.371 nan 8.300 nan 0.000 0.491 142 T N 0.817 115.580 114.554 0.348 0.000 3.172 142 T HA 0.696 5.046 4.350 0.000 0.000 0.320 142 T C -1.334 173.557 174.700 0.317 0.000 1.085 142 T CA -0.735 61.533 62.100 0.280 0.000 1.052 142 T CB 1.569 70.523 68.868 0.144 0.000 1.107 142 T HN 0.813 nan 8.240 nan 0.000 0.458 143 A N 3.455 126.436 122.820 0.268 0.000 2.350 143 A HA 0.942 5.262 4.320 0.000 0.000 0.324 143 A C -0.425 177.208 177.584 0.081 0.000 1.118 143 A CA -0.909 51.199 52.037 0.117 0.000 0.783 143 A CB 1.158 20.057 19.000 -0.168 0.000 1.236 143 A HN 0.788 nan 8.150 nan 0.000 0.457 144 R N 0.959 121.531 120.500 0.120 0.000 2.771 144 R HA 0.682 5.023 4.340 0.000 0.000 0.274 144 R C 0.810 177.191 176.300 0.135 0.000 0.987 144 R CA -0.213 55.948 56.100 0.102 0.000 0.908 144 R CB 1.738 32.084 30.300 0.078 0.000 1.213 144 R HN 1.620 nan 8.270 nan 0.000 0.468 145 G N 1.101 109.947 108.800 0.078 0.000 2.672 145 G HA2 -0.068 3.892 3.960 0.000 0.000 0.324 145 G HA3 -0.068 3.892 3.960 0.000 0.000 0.324 145 G C 0.482 175.430 174.900 0.080 0.000 1.286 145 G CA 0.449 45.605 45.100 0.093 0.000 1.004 145 G HN 1.413 nan 8.290 nan 0.000 0.548 146 G N -2.503 106.349 108.800 0.087 0.000 2.746 146 G HA2 0.426 4.386 3.960 0.000 0.000 0.685 146 G HA3 0.426 4.386 3.960 0.000 0.000 0.685 146 G C 0.120 175.102 174.900 0.136 0.000 1.350 146 G CA 0.821 45.912 45.100 -0.016 0.000 0.837 146 G HN 2.620 nan 8.290 nan 0.000 0.564 147 S N -0.531 115.163 115.700 -0.010 0.000 2.718 147 S HA 0.965 5.435 4.470 0.000 0.000 0.300 147 S C -0.280 174.273 174.600 -0.078 0.000 1.117 147 S CA 0.199 58.355 58.200 -0.073 0.000 1.002 147 S CB 2.163 65.268 63.200 -0.158 0.000 1.092 147 S HN 2.176 nan 8.310 nan 0.000 0.542 148 Y N -2.091 117.980 120.300 -0.383 0.000 2.715 148 Y HA 0.813 5.363 4.550 0.000 0.000 0.331 148 Y C -1.104 174.564 175.900 -0.386 0.000 1.197 148 Y CA -1.793 56.014 58.100 -0.488 0.000 1.079 148 Y CB 1.112 38.979 38.460 -0.990 0.000 1.298 148 Y HN 0.581 nan 8.280 nan 0.000 0.477 149 I N 2.094 122.570 120.570 -0.157 0.000 2.806 149 I HA 0.144 4.314 4.170 0.000 0.000 0.272 149 I C -1.525 174.773 176.117 0.302 0.000 1.558 149 I CA -0.365 60.943 61.300 0.014 0.000 0.842 149 I CB 0.150 38.234 38.000 0.141 0.000 1.567 149 I HN 0.489 nan 8.210 nan 0.000 0.561 150 Y N 1.239 121.740 120.300 0.335 0.000 2.289 150 Y HA 0.390 4.940 4.550 0.000 0.000 0.332 150 Y C 1.106 177.120 175.900 0.190 0.000 1.324 150 Y CA -1.201 57.048 58.100 0.248 0.000 1.478 150 Y CB 0.739 39.308 38.460 0.182 0.000 1.378 150 Y HN 0.184 nan 8.280 nan 0.000 0.558 151 S N 0.607 116.499 115.700 0.319 0.000 2.474 151 S HA 0.330 4.801 4.470 0.000 0.000 0.321 151 S C -0.267 174.392 174.600 0.099 0.000 1.080 151 S CA -0.942 57.364 58.200 0.177 0.000 1.106 151 S CB 0.460 63.709 63.200 0.082 0.000 0.984 151 S HN 0.689 nan 8.310 nan 0.000 0.464 152 S N 2.647 118.405 115.700 0.097 0.000 2.612 152 S HA 0.148 4.618 4.470 0.000 0.000 0.253 152 S C 1.324 175.933 174.600 0.014 0.000 1.346 152 S CA -0.325 57.911 58.200 0.060 0.000 0.976 152 S CB 0.291 63.527 63.200 0.060 0.000 0.949 152 S HN 0.691 nan 8.310 nan 0.000 0.584 153 E N 1.231 121.435 120.200 0.007 0.000 2.021 153 E HA -0.177 4.173 4.350 0.000 0.000 0.200 153 E C 1.781 178.367 176.600 -0.024 0.000 1.015 153 E CA 2.177 58.569 56.400 -0.013 0.000 0.824 153 E CB -0.780 28.917 29.700 -0.006 0.000 0.762 153 E HN 0.947 nan 8.360 nan 0.000 0.454 154 E N 0.345 120.539 120.200 -0.010 0.000 2.499 154 E HA 0.427 4.778 4.350 0.000 0.000 0.207 154 E C 0.318 176.920 176.600 0.003 0.000 1.034 154 E CA 0.294 56.686 56.400 -0.013 0.000 1.098 154 E CB 0.081 29.779 29.700 -0.004 0.000 1.148 154 E HN 0.352 nan 8.360 nan 0.000 0.447 155 G N -0.870 107.935 108.800 0.010 0.000 3.042 155 G HA2 0.708 4.669 3.960 0.000 0.000 0.278 155 G HA3 0.708 4.669 3.960 0.000 0.000 0.278 155 G C -1.124 173.834 174.900 0.097 0.000 1.371 155 G CA -0.757 44.378 45.100 0.058 0.000 1.009 155 G HN 0.333 nan 8.290 nan 0.000 0.523 156 F N 0.642 120.580 119.950 -0.021 0.000 2.730 156 F HA 0.415 4.942 4.527 0.000 0.000 0.335 156 F C 0.506 176.270 175.800 -0.059 0.000 1.212 156 F CA -1.085 56.885 58.000 -0.050 0.000 1.016 156 F CB 1.245 40.200 39.000 -0.076 0.000 1.290 156 F HN 0.609 nan 8.300 nan 0.000 0.495 157 R N 3.413 124.127 120.500 0.358 0.000 3.251 157 R HA -0.247 4.093 4.340 0.000 0.000 0.249 157 R C -0.302 176.052 176.300 0.089 0.000 0.949 157 R CA 1.262 57.455 56.100 0.155 0.000 0.645 157 R CB -1.449 28.804 30.300 -0.080 0.000 1.065 157 R HN 0.824 nan 8.270 nan 0.000 0.452 158 D N -1.944 118.526 120.400 0.116 0.000 2.597 158 D HA -0.055 4.586 4.640 0.000 0.000 0.261 158 D C 0.530 176.862 176.300 0.054 0.000 1.023 158 D CA -0.267 53.772 54.000 0.065 0.000 0.927 158 D CB -0.014 40.827 40.800 0.070 0.000 1.168 158 D HN 0.118 nan 8.370 nan 0.000 0.491 159 D N 1.020 121.485 120.400 0.108 0.000 2.597 159 D HA 0.039 4.679 4.640 0.000 0.000 0.228 159 D C -0.479 175.839 176.300 0.030 0.000 1.120 159 D CA -0.152 53.921 54.000 0.121 0.000 1.083 159 D CB -0.470 40.474 40.800 0.241 0.000 1.116 159 D HN 0.331 nan 8.370 nan 0.000 0.487 160 I N 2.498 122.994 120.570 -0.123 0.000 2.269 160 I HA 0.344 4.515 4.170 0.000 0.000 0.293 160 I C 1.274 177.032 176.117 -0.598 0.000 1.106 160 I CA -0.439 60.659 61.300 -0.337 0.000 1.248 160 I CB 1.116 38.993 38.000 -0.205 0.000 1.444 160 I HN 0.215 nan 8.210 nan 0.000 0.497 161 G N 3.473 111.413 108.800 -1.433 0.000 3.122 161 G HA2 0.672 4.633 3.960 0.000 0.000 0.180 161 G HA3 0.672 4.633 3.960 0.000 0.000 0.180 161 G C -1.097 173.063 174.900 -1.233 0.000 1.279 161 G CA -0.401 43.882 45.100 -1.361 0.000 0.987 161 G HN 0.428 nan 8.290 nan 0.000 0.589 162 S N -1.759 113.579 115.700 -0.602 0.000 2.537 162 S HA 0.656 5.126 4.470 0.000 0.000 0.270 162 S C -1.713 172.855 174.600 -0.052 0.000 1.142 162 S CA -0.691 57.358 58.200 -0.251 0.000 0.870 162 S CB 0.860 63.965 63.200 -0.157 0.000 1.112 162 S HN 0.318 nan 8.310 nan 0.000 0.466 163 F N 2.526 122.554 119.950 0.129 0.000 2.399 163 F HA 0.487 5.014 4.527 0.000 0.000 0.328 163 F C -1.791 174.046 175.800 0.062 0.000 1.084 163 F CA -1.968 56.092 58.000 0.101 0.000 1.053 163 F CB 0.913 39.953 39.000 0.065 0.000 1.209 163 F HN 0.375 nan 8.300 nan 0.000 0.502 164 P HA -0.070 nan 4.420 nan 0.000 0.262 164 P C -0.586 176.801 177.300 0.145 0.000 1.199 164 P CA -0.075 63.131 63.100 0.176 0.000 0.763 164 P CB 0.222 32.017 31.700 0.159 0.000 0.790 165 N N 3.422 122.185 118.700 0.105 0.000 2.381 165 N HA -0.040 4.700 4.740 0.000 0.000 0.288 165 N C 1.357 176.908 175.510 0.068 0.000 1.346 165 N CA 1.783 54.882 53.050 0.082 0.000 0.970 165 N CB -0.612 37.910 38.487 0.059 0.000 1.351 165 N HN 0.731 nan 8.380 nan 0.000 0.488 166 G N 0.528 109.369 108.800 0.069 0.000 2.232 166 G HA2 -0.308 3.653 3.960 0.000 0.000 0.226 166 G HA3 -0.308 3.653 3.960 0.000 0.000 0.226 166 G C 0.531 175.458 174.900 0.044 0.000 0.996 166 G CA 0.769 45.900 45.100 0.052 0.000 0.626 166 G HN 0.875 nan 8.290 nan 0.000 0.509 167 E N 0.316 120.550 120.200 0.056 0.000 4.505 167 E HA 0.712 5.062 4.350 0.000 0.000 0.553 167 E C 1.349 177.967 176.600 0.030 0.000 1.022 167 E CA 1.334 57.765 56.400 0.052 0.000 3.619 167 E CB -1.050 28.697 29.700 0.079 0.000 2.034 167 E HN 2.314 nan 8.360 nan 0.000 0.479 168 R N -1.051 119.464 120.500 0.025 0.000 4.180 168 R HA 0.305 4.645 4.340 0.000 0.000 0.125 168 R C 0.456 176.728 176.300 -0.046 0.000 0.390 168 R CA 1.136 57.223 56.100 -0.020 0.000 0.811 168 R CB -2.246 27.977 30.300 -0.127 0.000 1.084 168 R HN 1.983 nan 8.270 nan 0.000 0.234 169 A N 2.108 124.949 122.820 0.036 0.000 2.486 169 A HA 0.959 5.280 4.320 0.000 0.000 0.289 169 A C -0.477 177.157 177.584 0.084 0.000 1.176 169 A CA -0.680 51.387 52.037 0.050 0.000 0.757 169 A CB 1.496 20.540 19.000 0.073 0.000 1.337 169 A HN 1.012 nan 8.150 nan 0.000 0.423 170 I N 0.136 120.760 120.570 0.089 0.000 2.607 170 I HA 0.501 4.671 4.170 0.000 0.000 0.290 170 I C 0.231 176.494 176.117 0.245 0.000 1.129 170 I CA -0.553 60.795 61.300 0.080 0.000 1.042 170 I CB 2.405 40.352 38.000 -0.089 0.000 1.242 170 I HN 0.768 nan 8.210 nan 0.000 0.421 171 G N 4.268 113.215 108.800 0.245 0.000 2.343 171 G HA2 0.538 4.498 3.960 0.000 0.000 0.319 171 G HA3 0.538 4.498 3.960 0.000 0.000 0.319 171 G C -1.908 173.069 174.900 0.129 0.000 1.126 171 G CA -0.235 44.996 45.100 0.218 0.000 0.889 171 G HN 0.457 nan 8.290 nan 0.000 0.457 172 Y N 2.041 122.214 120.300 -0.212 0.000 2.327 172 Y HA 0.501 5.051 4.550 0.000 0.000 0.325 172 Y C -0.147 175.625 175.900 -0.214 0.000 0.999 172 Y CA -1.138 56.736 58.100 -0.376 0.000 1.195 172 Y CB 1.372 39.140 38.460 -1.153 0.000 1.132 172 Y HN 0.414 nan 8.280 nan 0.000 0.455 173 K N 4.990 125.083 120.400 -0.511 0.000 2.208 173 K HA 0.610 4.930 4.320 0.000 0.000 0.247 173 K C -1.017 175.216 176.600 -0.611 0.000 0.953 173 K CA -0.978 55.041 56.287 -0.446 0.000 0.837 173 K CB 2.381 34.751 32.500 -0.217 0.000 1.131 173 K HN 0.653 nan 8.250 nan 0.000 0.431 174 Q N 1.031 120.598 119.800 -0.389 0.000 2.456 174 Q HA 0.480 4.821 4.340 0.000 0.000 0.283 174 Q C -1.272 174.589 176.000 -0.233 0.000 1.084 174 Q CA -1.044 54.531 55.803 -0.381 0.000 0.801 174 Q CB 3.276 31.825 28.738 -0.317 0.000 1.434 174 Q HN 0.351 nan 8.270 nan 0.000 0.419 175 R N 1.292 121.532 120.500 -0.433 0.000 2.548 175 R HA 0.498 4.838 4.340 0.000 0.000 0.280 175 R C -1.911 174.069 176.300 -0.533 0.000 1.061 175 R CA -0.361 55.565 56.100 -0.290 0.000 0.915 175 R CB 1.110 31.313 30.300 -0.162 0.000 1.210 175 R HN 0.528 nan 8.270 nan 0.000 0.442 176 F N 3.367 123.286 119.950 -0.051 0.000 2.460 176 F HA 0.453 4.980 4.527 0.000 0.000 0.341 176 F C -0.006 175.678 175.800 -0.193 0.000 1.130 176 F CA -0.723 57.215 58.000 -0.103 0.000 0.962 176 F CB 1.957 40.893 39.000 -0.106 0.000 1.171 176 F HN 0.135 nan 8.300 nan 0.000 0.436 177 K N 5.169 125.556 120.400 -0.022 0.000 2.240 177 K HA 0.647 4.968 4.320 0.000 0.000 0.271 177 K C -0.811 175.715 176.600 -0.123 0.000 1.018 177 K CA -0.467 55.758 56.287 -0.103 0.000 0.874 177 K CB 1.588 34.150 32.500 0.103 0.000 1.098 177 K HN 0.646 nan 8.250 nan 0.000 0.458 178 M N 4.629 124.015 119.600 -0.356 0.000 2.007 178 M HA 0.291 4.772 4.480 0.000 0.000 0.285 178 M C -2.666 173.658 176.300 0.041 0.000 0.893 178 M CA -1.936 53.256 55.300 -0.180 0.000 0.925 178 M CB 1.803 34.167 32.600 -0.394 0.000 1.568 178 M HN 0.118 nan 8.290 nan 0.000 0.414 179 P HA 0.301 nan 4.420 nan 0.000 0.280 179 P C -1.672 175.885 177.300 0.427 0.000 1.244 179 P CA -0.029 63.270 63.100 0.332 0.000 0.784 179 P CB 0.513 32.383 31.700 0.284 0.000 0.913 180 Y N 1.953 122.404 120.300 0.252 0.000 2.638 180 Y HA 0.729 5.279 4.550 0.000 0.000 0.335 180 Y C -1.272 174.800 175.900 0.286 0.000 1.155 180 Y CA -1.684 56.611 58.100 0.325 0.000 1.046 180 Y CB 0.845 39.431 38.460 0.210 0.000 1.303 180 Y HN 0.283 nan 8.280 nan 0.000 0.460 181 I N 0.131 121.008 120.570 0.512 0.000 2.797 181 I HA 1.111 5.282 4.170 0.000 0.000 0.307 181 I C -0.140 176.271 176.117 0.490 0.000 1.033 181 I CA -0.999 60.517 61.300 0.360 0.000 1.071 181 I CB 2.162 40.375 38.000 0.354 0.000 1.255 181 I HN 1.041 nan 8.210 nan 0.000 0.445 182 G N 3.620 112.635 108.800 0.358 0.000 2.682 182 G HA2 0.645 4.605 3.960 0.000 0.000 0.303 182 G HA3 0.645 4.605 3.960 0.000 0.000 0.303 182 G C -2.097 172.952 174.900 0.249 0.000 1.341 182 G CA -0.809 44.503 45.100 0.354 0.000 0.784 182 G HN 0.655 nan 8.290 nan 0.000 0.497 183 L N 0.478 121.867 121.223 0.277 0.000 2.470 183 L HA 0.677 5.017 4.340 0.000 0.000 0.268 183 L C -0.624 176.427 176.870 0.303 0.000 0.964 183 L CA -0.520 54.460 54.840 0.234 0.000 0.839 183 L CB 2.416 44.586 42.059 0.185 0.000 1.276 183 L HN 0.770 nan 8.230 nan 0.000 0.403 184 T N 2.082 116.787 114.554 0.251 0.000 2.906 184 T HA 0.943 5.294 4.350 0.000 0.000 0.295 184 T C -0.575 174.325 174.700 0.334 0.000 1.075 184 T CA -0.043 62.229 62.100 0.287 0.000 1.005 184 T CB 2.074 71.088 68.868 0.244 0.000 1.136 184 T HN 0.877 nan 8.240 nan 0.000 0.498 185 G N 0.999 109.993 108.800 0.324 0.000 2.368 185 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 185 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 185 G C -1.349 173.700 174.900 0.248 0.000 1.467 185 G CA -0.088 45.205 45.100 0.320 0.000 0.804 185 G HN 1.496 nan 8.290 nan 0.000 0.535 186 S N -1.139 114.704 115.700 0.237 0.000 2.560 186 S HA 0.616 5.086 4.470 0.000 0.000 0.283 186 S C -1.697 173.058 174.600 0.259 0.000 1.141 186 S CA -0.817 57.505 58.200 0.202 0.000 0.902 186 S CB 1.551 64.827 63.200 0.127 0.000 1.104 186 S HN 1.521 nan 8.310 nan 0.000 0.454 187 Y N 1.879 122.252 120.300 0.122 0.000 2.446 187 Y HA 0.750 5.301 4.550 0.001 0.000 0.338 187 Y C -0.020 175.960 175.900 0.133 0.000 1.055 187 Y CA -0.799 57.393 58.100 0.153 0.000 1.101 187 Y CB 1.653 40.192 38.460 0.131 0.000 1.221 187 Y HN 0.975 nan 8.280 nan 0.000 0.460 188 R N 4.973 125.256 120.500 -0.361 0.000 2.476 188 R HA 0.315 4.655 4.340 0.000 0.000 0.305 188 R C -2.433 173.795 176.300 -0.119 0.000 0.965 188 R CA -0.710 55.296 56.100 -0.156 0.000 0.867 188 R CB 0.954 31.149 30.300 -0.175 0.000 1.176 188 R HN 0.737 nan 8.270 nan 0.000 0.447 189 Y N 5.903 126.221 120.300 0.030 0.000 2.328 189 Y HA 0.265 4.816 4.550 0.001 0.000 0.333 189 Y C 0.029 176.004 175.900 0.126 0.000 0.958 189 Y CA -0.261 57.901 58.100 0.104 0.000 1.167 189 Y CB 0.609 39.220 38.460 0.250 0.000 1.151 189 Y HN 0.949 nan 8.280 nan 0.000 0.470 190 E N 2.117 122.041 120.200 -0.460 0.000 3.043 190 E HA -0.331 4.019 4.350 0.000 0.000 0.368 190 E C -0.449 176.045 176.600 -0.176 0.000 1.459 190 E CA 1.655 57.831 56.400 -0.374 0.000 1.337 190 E CB -0.886 28.561 29.700 -0.421 0.000 1.696 190 E HN 0.758 nan 8.360 nan 0.000 0.520 191 D N -0.019 120.358 120.400 -0.039 0.000 2.440 191 D HA 0.211 4.851 4.640 0.000 0.000 0.216 191 D C -0.313 176.130 176.300 0.237 0.000 1.150 191 D CA -0.019 53.948 54.000 -0.054 0.000 0.832 191 D CB 0.040 40.657 40.800 -0.306 0.000 0.992 191 D HN -0.057 nan 8.370 nan 0.000 0.502 192 F N 1.892 121.958 119.950 0.194 0.000 2.422 192 F HA 0.395 4.923 4.527 0.000 0.000 0.333 192 F C -0.146 175.818 175.800 0.273 0.000 1.095 192 F CA -0.831 57.357 58.000 0.313 0.000 1.038 192 F CB 1.372 40.561 39.000 0.315 0.000 1.156 192 F HN -0.320 nan 8.300 nan 0.000 0.483 193 E N 5.848 125.763 120.200 -0.475 0.000 2.275 193 E HA 0.504 4.854 4.350 0.000 0.000 0.270 193 E C -1.952 174.390 176.600 -0.430 0.000 0.882 193 E CA -0.641 55.599 56.400 -0.266 0.000 0.758 193 E CB 1.525 31.250 29.700 0.041 0.000 1.195 193 E HN 0.698 nan 8.360 nan 0.000 0.419 194 L N 3.223 124.343 121.223 -0.171 0.000 2.341 194 L HA 0.804 5.144 4.340 0.000 0.000 0.278 194 L C 0.246 177.148 176.870 0.054 0.000 1.005 194 L CA -0.700 54.102 54.840 -0.063 0.000 0.818 194 L CB 1.999 44.086 42.059 0.047 0.000 1.259 194 L HN 0.665 nan 8.230 nan 0.000 0.418 195 G N 0.871 109.704 108.800 0.055 0.000 2.725 195 G HA2 0.822 4.782 3.960 0.000 0.000 0.288 195 G HA3 0.822 4.782 3.960 0.000 0.000 0.288 195 G C -1.328 173.639 174.900 0.112 0.000 1.399 195 G CA -0.536 44.623 45.100 0.099 0.000 0.859 195 G HN 0.795 nan 8.290 nan 0.000 0.479 196 G N -1.588 107.305 108.800 0.155 0.000 2.698 196 G HA2 0.648 4.608 3.960 0.000 0.000 0.293 196 G HA3 0.648 4.608 3.960 0.000 0.000 0.293 196 G C -1.425 173.582 174.900 0.179 0.000 1.437 196 G CA -0.330 44.859 45.100 0.148 0.000 0.852 196 G HN 0.757 nan 8.290 nan 0.000 0.499 197 T N 0.279 114.839 114.554 0.010 0.000 2.993 197 T HA 0.607 4.958 4.350 0.000 0.000 0.312 197 T C -1.625 172.977 174.700 -0.163 0.000 1.115 197 T CA -0.238 61.916 62.100 0.091 0.000 1.027 197 T CB 1.180 70.092 68.868 0.074 0.000 1.116 197 T HN 0.344 nan 8.240 nan 0.000 0.464 198 F N 1.996 122.025 119.950 0.132 0.000 2.529 198 F HA 0.641 5.168 4.527 0.000 0.000 0.320 198 F C 0.373 176.262 175.800 0.148 0.000 1.118 198 F CA -0.948 57.132 58.000 0.134 0.000 0.915 198 F CB 1.935 41.016 39.000 0.136 0.000 1.161 198 F HN 0.185 nan 8.300 nan 0.000 0.445 199 K N 2.208 122.750 120.400 0.236 0.000 2.375 199 K HA 0.596 4.917 4.320 0.000 0.000 0.249 199 K C -1.940 174.781 176.600 0.202 0.000 0.942 199 K CA -1.154 55.264 56.287 0.219 0.000 0.806 199 K CB 3.066 35.578 32.500 0.021 0.000 1.227 199 K HN 0.610 nan 8.250 nan 0.000 0.430 200 Y N -0.051 120.345 120.300 0.159 0.000 2.534 200 Y HA 0.531 5.082 4.550 0.000 0.000 0.345 200 Y C -1.388 174.565 175.900 0.089 0.000 1.031 200 Y CA -0.525 57.579 58.100 0.006 0.000 1.022 200 Y CB 2.350 40.835 38.460 0.041 0.000 1.292 200 Y HN 0.578 nan 8.280 nan 0.000 0.459 201 S N 2.111 117.008 115.700 -1.338 0.000 2.533 201 S HA 0.614 5.084 4.470 0.000 0.000 0.271 201 S C -0.353 173.207 174.600 -1.733 0.000 1.143 201 S CA 0.024 57.517 58.200 -1.180 0.000 0.891 201 S CB 1.144 64.195 63.200 -0.248 0.000 1.105 201 S HN 1.267 nan 8.310 nan 0.000 0.468 202 G N 1.799 109.298 108.800 -2.169 0.000 3.695 202 G HA2 0.245 4.205 3.960 0.000 0.000 0.277 202 G HA3 0.245 4.205 3.960 0.000 0.000 0.277 202 G C 0.155 174.312 174.900 -1.237 0.000 1.001 202 G CA -0.272 43.933 45.100 -1.491 0.000 0.837 202 G HN 0.671 nan 8.290 nan 0.000 0.492 203 W N 1.317 122.564 121.300 -0.088 0.000 2.818 203 W HA 0.414 5.074 4.660 0.000 0.000 0.403 203 W C -0.177 176.335 176.519 -0.011 0.000 0.991 203 W CA -1.044 56.287 57.345 -0.023 0.000 1.925 203 W CB -0.197 29.263 29.460 -0.001 0.000 1.166 203 W HN -0.208 nan 8.180 nan 0.000 0.605 204 V N 1.922 121.834 119.914 -0.004 0.000 2.740 204 V HA -0.007 4.114 4.120 0.000 0.000 0.303 204 V C 0.360 176.488 176.094 0.056 0.000 1.054 204 V CA 0.545 62.860 62.300 0.025 0.000 1.106 204 V CB 1.308 33.121 31.823 -0.017 0.000 0.957 204 V HN 0.096 nan 8.190 nan 0.000 0.486 205 E N 3.347 123.587 120.200 0.065 0.000 2.220 205 E HA 0.494 4.844 4.350 0.000 0.000 0.256 205 E C -0.689 175.904 176.600 -0.011 0.000 0.881 205 E CA -0.429 55.997 56.400 0.043 0.000 0.766 205 E CB 1.425 31.159 29.700 0.057 0.000 1.187 205 E HN 0.810 nan 8.360 nan 0.000 0.419 206 S N 2.511 118.178 115.700 -0.056 0.000 2.578 206 S HA 0.808 5.278 4.470 0.000 0.000 0.301 206 S C -0.503 173.967 174.600 -0.216 0.000 1.091 206 S CA -0.689 57.356 58.200 -0.259 0.000 1.032 206 S CB 1.673 64.679 63.200 -0.322 0.000 1.064 206 S HN 0.436 nan 8.310 nan 0.000 0.508 207 S N 0.351 115.866 115.700 -0.309 0.000 2.541 207 S HA 0.806 5.276 4.470 0.000 0.000 0.271 207 S C -1.944 172.514 174.600 -0.237 0.000 1.133 207 S CA -0.931 57.159 58.200 -0.184 0.000 0.876 207 S CB 1.601 64.734 63.200 -0.112 0.000 1.105 207 S HN 0.941 nan 8.310 nan 0.000 0.470 208 D N -0.362 119.955 120.400 -0.139 0.000 2.570 208 D HA 0.597 5.237 4.640 0.000 0.000 0.244 208 D C -1.300 174.966 176.300 -0.056 0.000 1.178 208 D CA -0.530 53.361 54.000 -0.182 0.000 0.881 208 D CB 1.085 41.780 40.800 -0.175 0.000 1.453 208 D HN 0.515 nan 8.370 nan 0.000 0.447 209 N N -0.139 118.510 118.700 -0.084 0.000 2.480 209 N HA 0.304 5.044 4.740 0.000 0.000 0.289 209 N C -2.127 173.463 175.510 0.133 0.000 1.073 209 N CA -0.514 52.555 53.050 0.031 0.000 0.885 209 N CB 1.501 39.981 38.487 -0.012 0.000 1.421 209 N HN 0.416 nan 8.380 nan 0.000 0.503 210 D N 2.312 122.871 120.400 0.265 0.000 2.381 210 D HA 0.198 4.838 4.640 0.000 0.000 0.235 210 D C -0.983 175.458 176.300 0.235 0.000 1.068 210 D CA -0.163 54.050 54.000 0.355 0.000 0.832 210 D CB 0.993 42.087 40.800 0.491 0.000 1.101 210 D HN 0.372 nan 8.370 nan 0.000 0.515 211 E N 2.618 122.868 120.200 0.083 0.000 2.109 211 E HA 0.175 4.525 4.350 0.000 0.000 0.278 211 E C -0.706 175.741 176.600 -0.255 0.000 0.954 211 E CA -0.646 55.650 56.400 -0.174 0.000 0.779 211 E CB 0.978 30.451 29.700 -0.378 0.000 1.093 211 E HN 0.424 nan 8.360 nan 0.000 0.401 212 H N 2.309 121.241 119.070 -0.229 0.000 2.685 212 H HA 0.199 4.755 4.556 0.000 0.000 0.286 212 H C -0.749 174.474 175.328 -0.175 0.000 1.102 212 H CA -0.201 55.791 56.048 -0.092 0.000 1.254 212 H CB -0.067 29.711 29.762 0.026 0.000 1.397 212 H HN 0.365 nan 8.280 nan 0.000 0.473 213 Y N 2.112 122.462 120.300 0.083 0.000 2.336 213 Y HA 0.308 4.858 4.550 0.000 0.000 0.335 213 Y C 0.103 176.041 175.900 0.063 0.000 1.046 213 Y CA -0.189 57.950 58.100 0.066 0.000 1.198 213 Y CB 1.048 39.528 38.460 0.032 0.000 1.182 213 Y HN 0.673 nan 8.280 nan 0.000 0.502 214 D N 4.059 124.587 120.400 0.214 0.000 2.130 214 D HA 0.095 4.735 4.640 0.000 0.000 0.134 214 D C -2.679 173.694 176.300 0.121 0.000 1.051 214 D CA -0.890 53.198 54.000 0.146 0.000 1.052 214 D CB 1.139 42.016 40.800 0.130 0.000 3.248 214 D HN 0.067 nan 8.370 nan 0.000 0.561 215 P HA -0.029 nan 4.420 nan 0.000 0.234 215 P C 0.675 178.018 177.300 0.071 0.000 1.162 215 P CA 1.602 64.751 63.100 0.081 0.000 0.759 215 P CB 0.156 31.895 31.700 0.066 0.000 0.813 216 K N -0.834 119.612 120.400 0.076 0.000 2.267 216 K HA 0.354 4.674 4.320 0.000 0.000 0.213 216 K C 1.582 178.218 176.600 0.060 0.000 1.060 216 K CA 1.011 57.337 56.287 0.064 0.000 0.935 216 K CB -1.034 31.507 32.500 0.068 0.000 1.096 216 K HN 0.157 nan 8.250 nan 0.000 0.468 217 G N 1.545 110.388 108.800 0.072 0.000 4.190 217 G HA2 0.432 4.392 3.960 0.000 0.000 0.328 217 G HA3 0.432 4.392 3.960 0.000 0.000 0.328 217 G C -0.413 174.531 174.900 0.075 0.000 1.364 217 G CA -0.390 44.745 45.100 0.059 0.000 1.259 217 G HN 0.266 nan 8.290 nan 0.000 0.525 218 R N 2.273 122.816 120.500 0.072 0.000 2.593 218 R HA 0.360 4.700 4.340 0.000 0.000 0.282 218 R C -0.102 176.229 176.300 0.052 0.000 1.300 218 R CA -0.306 55.854 56.100 0.100 0.000 1.221 218 R CB -0.315 30.073 30.300 0.147 0.000 1.157 218 R HN 0.164 nan 8.270 nan 0.000 0.555 219 I N 1.487 122.009 120.570 -0.079 0.000 2.750 219 I HA 0.452 4.622 4.170 0.000 0.000 0.308 219 I C -0.001 175.845 176.117 -0.452 0.000 1.016 219 I CA -0.809 60.276 61.300 -0.358 0.000 1.098 219 I CB 2.057 39.750 38.000 -0.512 0.000 1.279 219 I HN 0.353 nan 8.210 nan 0.000 0.454 220 T N 4.058 118.225 114.554 -0.644 0.000 2.890 220 T HA 0.549 4.899 4.350 0.000 0.000 0.295 220 T C -0.911 173.475 174.700 -0.525 0.000 0.993 220 T CA -0.340 61.494 62.100 -0.443 0.000 0.979 220 T CB 0.610 69.352 68.868 -0.211 0.000 0.967 220 T HN 0.195 nan 8.240 nan 0.000 0.441 221 Y N 1.939 122.251 120.300 0.021 0.000 2.420 221 Y HA 0.715 5.266 4.550 0.000 0.000 0.334 221 Y C 0.905 176.829 175.900 0.039 0.000 1.094 221 Y CA -1.212 56.903 58.100 0.026 0.000 1.126 221 Y CB 1.303 39.793 38.460 0.050 0.000 1.217 221 Y HN 0.164 nan 8.280 nan 0.000 0.462 222 R N 1.649 122.257 120.500 0.180 0.000 2.533 222 R HA 0.559 4.899 4.340 0.000 0.000 0.288 222 R C -1.484 174.873 176.300 0.095 0.000 1.039 222 R CA -0.583 55.583 56.100 0.109 0.000 0.909 222 R CB 2.301 32.643 30.300 0.069 0.000 1.195 222 R HN 0.715 nan 8.270 nan 0.000 0.438 223 S N 1.546 117.289 115.700 0.071 0.000 2.634 223 S HA 0.605 5.075 4.470 0.000 0.000 0.296 223 S C -1.016 173.596 174.600 0.020 0.000 1.104 223 S CA -0.857 57.372 58.200 0.048 0.000 0.920 223 S CB 2.862 66.096 63.200 0.057 0.000 1.111 223 S HN 0.447 nan 8.310 nan 0.000 0.493 224 K N 1.508 121.920 120.400 0.020 0.000 2.550 224 K HA 0.588 4.908 4.320 0.000 0.000 0.252 224 K C -2.046 174.565 176.600 0.018 0.000 0.943 224 K CA -0.437 55.855 56.287 0.008 0.000 0.806 224 K CB 1.482 33.996 32.500 0.025 0.000 1.289 224 K HN 0.470 nan 8.250 nan 0.000 0.435 225 V N 3.325 123.245 119.914 0.011 0.000 2.680 225 V HA 0.537 4.657 4.120 0.000 0.000 0.309 225 V C -0.641 175.470 176.094 0.029 0.000 1.052 225 V CA -0.902 61.414 62.300 0.026 0.000 0.908 225 V CB 1.898 33.743 31.823 0.038 0.000 1.001 225 V HN 0.741 nan 8.190 nan 0.000 0.431 226 K N 1.199 121.620 120.400 0.036 0.000 2.395 226 K HA 0.514 4.834 4.320 0.000 0.000 0.247 226 K C -0.821 175.802 176.600 0.039 0.000 0.973 226 K CA -0.906 55.408 56.287 0.045 0.000 0.828 226 K CB 1.419 33.951 32.500 0.054 0.000 1.272 226 K HN 0.708 nan 8.250 nan 0.000 0.439 227 D N 1.492 121.921 120.400 0.048 0.000 2.708 227 D HA -0.199 4.442 4.640 0.000 0.000 0.236 227 D C -0.432 175.840 176.300 -0.048 0.000 1.146 227 D CA 1.043 55.052 54.000 0.015 0.000 0.662 227 D CB -0.588 40.238 40.800 0.043 0.000 1.059 227 D HN 0.520 nan 8.370 nan 0.000 0.428 228 Q N 0.116 119.888 119.800 -0.046 0.000 2.230 228 Q HA 0.335 4.675 4.340 0.000 0.000 0.248 228 Q C -0.120 175.790 176.000 -0.150 0.000 0.915 228 Q CA -0.449 55.327 55.803 -0.045 0.000 0.900 228 Q CB 0.897 29.650 28.738 0.025 0.000 1.229 228 Q HN 0.169 nan 8.270 nan 0.000 0.439 229 N N 1.612 120.230 118.700 -0.137 0.000 2.524 229 N HA 0.279 5.020 4.740 0.000 0.000 0.283 229 N C -1.650 173.688 175.510 -0.286 0.000 1.142 229 N CA -0.255 52.608 53.050 -0.311 0.000 0.984 229 N CB 0.705 39.105 38.487 -0.146 0.000 1.155 229 N HN 0.439 nan 8.380 nan 0.000 0.467 230 Y N 1.864 121.700 120.300 -0.775 0.000 2.504 230 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 230 Y C -1.884 173.541 175.900 -0.791 0.000 1.023 230 Y CA -0.853 56.896 58.100 -0.585 0.000 1.020 230 Y CB 0.852 39.063 38.460 -0.414 0.000 1.282 230 Y HN 0.484 nan 8.280 nan 0.000 0.454 231 Y N 2.308 122.011 120.300 -0.995 0.000 2.553 231 Y HA 0.701 5.251 4.550 0.000 0.000 0.347 231 Y C -0.411 174.813 175.900 -1.127 0.000 1.019 231 Y CA -1.035 56.629 58.100 -0.727 0.000 1.032 231 Y CB 2.484 40.831 38.460 -0.187 0.000 1.284 231 Y HN 0.589 nan 8.280 nan 0.000 0.466 232 S N 0.952 116.380 115.700 -0.453 0.000 2.536 232 S HA 0.831 5.301 4.470 0.000 0.000 0.271 232 S C -2.167 172.410 174.600 -0.038 0.000 1.134 232 S CA -0.534 57.459 58.200 -0.345 0.000 0.897 232 S CB 1.196 64.199 63.200 -0.329 0.000 1.094 232 S HN 0.439 nan 8.310 nan 0.000 0.473 233 V N 2.904 122.842 119.914 0.039 0.000 2.569 233 V HA 0.897 5.017 4.120 0.000 0.000 0.301 233 V C -0.202 175.814 176.094 -0.131 0.000 1.044 233 V CA -0.360 61.839 62.300 -0.169 0.000 0.874 233 V CB 1.256 33.094 31.823 0.024 0.000 1.002 233 V HN 1.115 nan 8.190 nan 0.000 0.424 234 A N 4.410 127.059 122.820 -0.285 0.000 2.449 234 A HA 1.005 5.325 4.320 0.000 0.000 0.302 234 A C -0.905 176.612 177.584 -0.112 0.000 1.048 234 A CA -0.616 51.359 52.037 -0.103 0.000 0.708 234 A CB 2.227 21.207 19.000 -0.035 0.000 1.274 234 A HN 1.638 nan 8.150 nan 0.000 0.410 235 V N 0.044 119.951 119.914 -0.011 0.000 2.925 235 V HA 0.921 5.041 4.120 0.000 0.000 0.311 235 V C -0.998 175.132 176.094 0.058 0.000 1.104 235 V CA -0.860 61.456 62.300 0.026 0.000 0.954 235 V CB 1.695 33.545 31.823 0.046 0.000 1.022 235 V HN 1.294 nan 8.190 nan 0.000 0.427 236 N N 1.597 120.332 118.700 0.058 0.000 2.455 236 N HA 0.929 5.669 4.740 0.000 0.000 0.278 236 N C -0.902 174.640 175.510 0.053 0.000 1.291 236 N CA -0.215 52.880 53.050 0.075 0.000 0.780 236 N CB 2.421 40.924 38.487 0.026 0.000 1.520 236 N HN 1.386 nan 8.380 nan 0.000 0.486 237 A N -0.446 122.423 122.820 0.081 0.000 2.427 237 A HA 0.914 5.234 4.320 0.000 0.000 0.298 237 A C -0.510 177.106 177.584 0.054 0.000 1.036 237 A CA -0.178 51.863 52.037 0.007 0.000 0.701 237 A CB 1.030 20.112 19.000 0.136 0.000 1.250 237 A HN 1.077 nan 8.150 nan 0.000 0.412 238 G N -0.331 108.413 108.800 -0.094 0.000 2.682 238 G HA2 0.591 4.552 3.960 0.000 0.000 0.290 238 G HA3 0.591 4.552 3.960 0.000 0.000 0.290 238 G C -2.167 172.801 174.900 0.113 0.000 1.425 238 G CA -0.489 44.644 45.100 0.054 0.000 0.807 238 G HN 1.110 nan 8.290 nan 0.000 0.482 239 Y N -0.207 120.101 120.300 0.014 0.000 2.442 239 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 239 Y C -1.334 174.538 175.900 -0.046 0.000 0.976 239 Y CA -1.441 56.724 58.100 0.109 0.000 1.040 239 Y CB 1.781 40.354 38.460 0.188 0.000 1.228 239 Y HN 0.485 nan 8.280 nan 0.000 0.451 240 Y N 5.802 125.803 120.300 -0.498 0.000 2.613 240 Y HA 0.171 4.721 4.550 0.000 0.000 0.354 240 Y C 1.111 176.693 175.900 -0.530 0.000 1.063 240 Y CA -0.026 57.826 58.100 -0.415 0.000 1.384 240 Y CB 0.349 38.605 38.460 -0.341 0.000 1.199 240 Y HN 0.567 nan 8.280 nan 0.000 0.517 241 V N 1.423 121.232 119.914 -0.176 0.000 2.427 241 V HA -0.164 3.957 4.120 0.000 0.000 0.248 241 V C 1.214 177.265 176.094 -0.072 0.000 1.051 241 V CA 2.074 64.347 62.300 -0.044 0.000 1.048 241 V CB -0.469 31.367 31.823 0.022 0.000 0.666 241 V HN 0.821 nan 8.190 nan 0.000 0.456 242 T N -4.503 109.994 114.554 -0.095 0.000 2.888 242 T HA 0.433 4.783 4.350 0.000 0.000 0.288 242 T C -2.154 172.512 174.700 -0.056 0.000 1.063 242 T CA -1.703 60.343 62.100 -0.090 0.000 1.010 242 T CB 1.633 70.419 68.868 -0.136 0.000 1.214 242 T HN -0.098 nan 8.240 nan 0.000 0.533 243 P HA -0.018 nan 4.420 nan 0.000 0.218 243 P C 0.342 177.646 177.300 0.008 0.000 1.148 243 P CA 1.224 64.294 63.100 -0.050 0.000 0.822 243 P CB -0.207 31.454 31.700 -0.065 0.000 0.784 244 N N -1.856 116.813 118.700 -0.052 0.000 2.541 244 N HA 0.442 5.183 4.740 0.000 0.000 0.297 244 N C -0.726 174.610 175.510 -0.290 0.000 1.503 244 N CA -0.555 52.455 53.050 -0.067 0.000 0.919 244 N CB 0.368 38.845 38.487 -0.017 0.000 1.305 244 N HN -0.124 nan 8.380 nan 0.000 0.501 245 A N 0.494 123.159 122.820 -0.258 0.000 2.599 245 A HA 0.453 4.773 4.320 0.000 0.000 0.281 245 A C -1.004 176.406 177.584 -0.289 0.000 1.137 245 A CA -0.802 51.011 52.037 -0.373 0.000 0.767 245 A CB 0.819 19.550 19.000 -0.449 0.000 1.266 245 A HN 0.264 nan 8.150 nan 0.000 0.420 246 K N 2.675 122.882 120.400 -0.322 0.000 2.240 246 K HA 0.575 4.896 4.320 0.000 0.000 0.271 246 K C -1.161 175.365 176.600 -0.123 0.000 1.018 246 K CA -0.374 55.661 56.287 -0.420 0.000 0.874 246 K CB 1.533 33.614 32.500 -0.697 0.000 1.098 246 K HN 0.437 nan 8.250 nan 0.000 0.458 247 V N 6.610 126.484 119.914 -0.068 0.000 2.465 247 V HA 0.408 4.528 4.120 0.000 0.000 0.279 247 V C -1.152 174.986 176.094 0.072 0.000 1.045 247 V CA -0.093 62.204 62.300 -0.005 0.000 0.938 247 V CB 0.502 32.334 31.823 0.015 0.000 0.986 247 V HN 0.783 nan 8.190 nan 0.000 0.467 248 Y N 3.917 124.198 120.300 -0.032 0.000 2.625 248 Y HA 0.837 5.387 4.550 0.000 0.000 0.338 248 Y C -1.403 174.501 175.900 0.006 0.000 1.123 248 Y CA -1.325 56.764 58.100 -0.018 0.000 1.046 248 Y CB 1.844 40.274 38.460 -0.050 0.000 1.299 248 Y HN 0.341 nan 8.280 nan 0.000 0.464 249 V N 1.769 121.784 119.914 0.167 0.000 2.789 249 V HA 0.584 4.704 4.120 0.000 0.000 0.311 249 V C -1.258 174.987 176.094 0.251 0.000 1.073 249 V CA -0.492 61.862 62.300 0.089 0.000 0.921 249 V CB 1.901 33.757 31.823 0.055 0.000 1.009 249 V HN 0.936 nan 8.190 nan 0.000 0.426 250 E N 2.509 122.830 120.200 0.202 0.000 2.383 250 E HA 0.744 5.094 4.350 0.000 0.000 0.275 250 E C -0.851 175.822 176.600 0.121 0.000 0.918 250 E CA -0.628 55.886 56.400 0.191 0.000 0.764 250 E CB 2.402 32.257 29.700 0.259 0.000 1.252 250 E HN 0.851 nan 8.360 nan 0.000 0.449 251 G N 0.920 109.785 108.800 0.108 0.000 2.666 251 G HA2 0.696 4.657 3.960 0.000 0.000 0.303 251 G HA3 0.696 4.657 3.960 0.000 0.000 0.303 251 G C -1.461 173.524 174.900 0.141 0.000 1.412 251 G CA -0.241 44.927 45.100 0.114 0.000 0.979 251 G HN 0.484 nan 8.290 nan 0.000 0.507 252 A N 1.614 124.545 122.820 0.184 0.000 2.393 252 A HA 0.809 5.129 4.320 0.000 0.000 0.306 252 A C -1.686 176.068 177.584 0.284 0.000 1.050 252 A CA -0.704 51.440 52.037 0.180 0.000 0.724 252 A CB 1.670 20.728 19.000 0.097 0.000 1.248 252 A HN 1.001 nan 8.150 nan 0.000 0.424 253 W N 3.026 124.319 121.300 -0.011 0.000 2.761 253 W HA 0.663 5.323 4.660 0.000 0.000 0.340 253 W C -0.991 175.427 176.519 -0.167 0.000 1.072 253 W CA -0.405 56.818 57.345 -0.203 0.000 1.215 253 W CB 1.662 30.950 29.460 -0.287 0.000 1.420 253 W HN 0.902 nan 8.180 nan 0.000 0.519 254 N N 3.260 121.273 118.700 -1.145 0.000 2.446 254 N HA 0.492 5.232 4.740 0.000 0.000 0.272 254 N C -1.991 172.829 175.510 -1.150 0.000 1.127 254 N CA -1.107 51.288 53.050 -1.093 0.000 0.896 254 N CB 2.076 40.369 38.487 -0.323 0.000 1.658 254 N HN 0.639 nan 8.380 nan 0.000 0.483 255 R N 1.139 121.038 120.500 -1.001 0.000 2.673 255 R HA 0.728 5.068 4.340 0.000 0.000 0.281 255 R C -1.951 174.279 176.300 -0.118 0.000 0.991 255 R CA -0.852 54.969 56.100 -0.465 0.000 0.896 255 R CB 1.902 31.972 30.300 -0.383 0.000 1.201 255 R HN 0.425 nan 8.270 nan 0.000 0.457 256 V N 3.332 123.237 119.914 -0.015 0.000 2.326 256 V HA 0.258 4.379 4.120 0.000 0.000 0.281 256 V C -0.085 176.075 176.094 0.111 0.000 1.015 256 V CA -0.575 61.761 62.300 0.059 0.000 0.823 256 V CB 1.647 33.459 31.823 -0.018 0.000 1.009 256 V HN 0.854 nan 8.190 nan 0.000 0.436 257 T N 4.484 119.131 114.554 0.155 0.000 2.930 257 T HA 0.052 4.402 4.350 0.000 0.000 0.306 257 T C 0.412 175.191 174.700 0.133 0.000 1.045 257 T CA 0.283 62.483 62.100 0.166 0.000 1.134 257 T CB 0.190 69.190 68.868 0.219 0.000 0.961 257 T HN 0.748 nan 8.240 nan 0.000 0.545 258 N N 2.308 121.084 118.700 0.127 0.000 2.492 258 N HA 0.246 4.986 4.740 0.000 0.000 0.260 258 N C -0.467 175.098 175.510 0.093 0.000 1.215 258 N CA 0.265 53.387 53.050 0.120 0.000 0.923 258 N CB 0.397 38.960 38.487 0.126 0.000 1.092 258 N HN 0.618 nan 8.380 nan 0.000 0.448 259 K N 1.125 121.576 120.400 0.086 0.000 2.575 259 K HA 0.311 4.632 4.320 0.000 0.000 0.279 259 K C -1.304 175.320 176.600 0.039 0.000 0.969 259 K CA -0.790 55.523 56.287 0.043 0.000 0.868 259 K CB 1.058 33.581 32.500 0.039 0.000 1.457 259 K HN 0.436 nan 8.250 nan 0.000 0.426 260 K N 0.535 120.919 120.400 -0.027 0.000 2.098 260 K HA 0.558 4.879 4.320 0.000 0.000 0.261 260 K C -0.205 176.391 176.600 -0.007 0.000 0.987 260 K CA -0.650 55.612 56.287 -0.042 0.000 0.916 260 K CB 1.696 34.077 32.500 -0.199 0.000 1.039 260 K HN 0.726 nan 8.250 nan 0.000 0.455 261 G N 0.922 109.731 108.800 0.015 0.000 2.788 261 G HA2 0.251 4.211 3.960 0.000 0.000 0.293 261 G HA3 0.251 4.211 3.960 0.000 0.000 0.293 261 G C -1.318 173.577 174.900 -0.010 0.000 1.392 261 G CA -0.778 44.329 45.100 0.012 0.000 0.810 261 G HN 0.504 nan 8.290 nan 0.000 0.508 262 N N -0.165 118.523 118.700 -0.020 0.000 2.515 262 N HA 0.607 5.347 4.740 0.000 0.000 0.279 262 N C -0.489 174.959 175.510 -0.105 0.000 1.164 262 N CA -0.100 52.879 53.050 -0.117 0.000 0.982 262 N CB 1.802 40.241 38.487 -0.080 0.000 1.170 262 N HN 0.519 nan 8.380 nan 0.000 0.474 263 T N -1.010 113.413 114.554 -0.219 0.000 2.906 263 T HA 0.588 4.938 4.350 0.000 0.000 0.295 263 T C -1.253 173.393 174.700 -0.090 0.000 1.061 263 T CA -0.490 61.559 62.100 -0.085 0.000 1.000 263 T CB 0.696 69.544 68.868 -0.032 0.000 1.103 263 T HN 0.303 nan 8.240 nan 0.000 0.486 264 S N 2.571 118.310 115.700 0.064 0.000 2.594 264 S HA 0.610 5.080 4.470 0.000 0.000 0.296 264 S C -1.184 173.478 174.600 0.104 0.000 1.124 264 S CA -0.654 57.618 58.200 0.121 0.000 1.011 264 S CB 1.243 64.546 63.200 0.172 0.000 1.016 264 S HN 0.750 nan 8.310 nan 0.000 0.485 265 L N 3.406 124.676 121.223 0.079 0.000 2.325 265 L HA 0.856 5.196 4.340 0.000 0.000 0.278 265 L C -1.059 175.739 176.870 -0.120 0.000 1.023 265 L CA -0.703 54.130 54.840 -0.010 0.000 0.811 265 L CB 0.790 42.899 42.059 0.084 0.000 1.249 265 L HN 0.886 nan 8.230 nan 0.000 0.431 266 Y N 2.337 122.467 120.300 -0.283 0.000 2.349 266 Y HA 0.330 4.880 4.550 0.000 0.000 0.324 266 Y C -1.074 174.537 175.900 -0.480 0.000 1.005 266 Y CA -1.284 56.625 58.100 -0.319 0.000 1.240 266 Y CB 1.104 39.375 38.460 -0.316 0.000 1.117 266 Y HN 0.691 nan 8.280 nan 0.000 0.463 267 D N 2.443 122.650 120.400 -0.321 0.000 2.380 267 D HA 0.150 4.790 4.640 0.000 0.000 0.230 267 D C 0.787 176.956 176.300 -0.217 0.000 1.154 267 D CA -0.086 53.755 54.000 -0.265 0.000 0.859 267 D CB 0.423 41.145 40.800 -0.131 0.000 1.045 267 D HN 0.789 nan 8.370 nan 0.000 0.495 268 H N 3.236 122.267 119.070 -0.065 0.000 2.389 268 H HA -0.104 4.452 4.556 0.000 0.000 0.299 268 H C 1.132 176.448 175.328 -0.020 0.000 1.081 268 H CA 1.068 57.093 56.048 -0.038 0.000 1.345 268 H CB 0.206 29.947 29.762 -0.034 0.000 1.393 268 H HN 0.504 nan 8.280 nan 0.000 0.520 269 N N 1.011 119.766 118.700 0.090 0.000 2.013 269 N HA -0.152 4.588 4.740 0.000 0.000 0.195 269 N C 1.296 176.825 175.510 0.032 0.000 1.051 269 N CA 1.604 54.687 53.050 0.055 0.000 0.851 269 N CB -0.321 38.188 38.487 0.037 0.000 1.044 269 N HN 0.469 nan 8.380 nan 0.000 0.422 270 N N 0.431 119.136 118.700 0.010 0.000 2.398 270 N HA 0.025 4.765 4.740 0.000 0.000 0.188 270 N C -0.510 175.000 175.510 0.000 0.000 1.122 270 N CA -0.073 52.979 53.050 0.003 0.000 0.866 270 N CB -0.171 38.312 38.487 -0.005 0.000 0.970 270 N HN 0.324 nan 8.380 nan 0.000 0.462 271 N N 0.939 119.639 118.700 0.000 0.000 2.727 271 N HA -0.194 4.546 4.740 0.000 0.000 0.249 271 N C -1.105 174.393 175.510 -0.019 0.000 1.048 271 N CA 0.330 53.379 53.050 -0.002 0.000 0.714 271 N CB -0.569 37.927 38.487 0.015 0.000 0.959 271 N HN 0.170 nan 8.380 nan 0.000 0.544 272 T N -0.181 114.351 114.554 -0.037 0.000 2.829 272 T HA 0.569 4.919 4.350 0.000 0.000 0.280 272 T C -0.165 174.505 174.700 -0.051 0.000 0.999 272 T CA 0.129 62.209 62.100 -0.032 0.000 0.983 272 T CB 1.461 70.316 68.868 -0.022 0.000 0.968 272 T HN 0.353 nan 8.240 nan 0.000 0.446 273 S N 3.128 118.811 115.700 -0.028 0.000 2.568 273 S HA 0.741 5.212 4.470 0.000 0.000 0.302 273 S C -1.285 173.325 174.600 0.017 0.000 1.082 273 S CA -0.832 57.355 58.200 -0.022 0.000 1.009 273 S CB 1.879 65.071 63.200 -0.013 0.000 1.069 273 S HN 0.767 nan 8.310 nan 0.000 0.500 274 D N 0.013 120.437 120.400 0.040 0.000 2.936 274 D HA 0.400 5.040 4.640 0.000 0.000 0.238 274 D C -1.945 174.436 176.300 0.135 0.000 1.248 274 D CA -0.323 53.724 54.000 0.079 0.000 0.903 274 D CB 1.337 42.169 40.800 0.052 0.000 1.544 274 D HN 0.568 nan 8.370 nan 0.000 0.543 275 Y N 2.429 122.740 120.300 0.019 0.000 2.387 275 Y HA 0.595 5.145 4.550 0.000 0.000 0.336 275 Y C -0.795 175.123 175.900 0.030 0.000 1.067 275 Y CA -0.510 57.605 58.100 0.026 0.000 1.114 275 Y CB 1.472 39.943 38.460 0.018 0.000 1.208 275 Y HN 0.342 nan 8.280 nan 0.000 0.458 276 S N 5.649 121.022 115.700 -0.545 0.000 2.776 276 S HA 0.299 4.769 4.470 0.000 0.000 0.284 276 S C -1.195 173.108 174.600 -0.495 0.000 1.160 276 S CA -1.205 56.786 58.200 -0.348 0.000 1.051 276 S CB 1.100 64.216 63.200 -0.140 0.000 1.037 276 S HN 0.748 nan 8.310 nan 0.000 0.485 277 K N 2.611 122.816 120.400 -0.324 0.000 2.412 277 K HA 0.089 4.410 4.320 0.000 0.000 0.281 277 K C 0.066 176.603 176.600 -0.104 0.000 1.027 277 K CA 0.147 56.330 56.287 -0.173 0.000 0.989 277 K CB 0.005 32.522 32.500 0.029 0.000 0.935 277 K HN 0.699 nan 8.250 nan 0.000 0.475 278 N N 2.358 121.005 118.700 -0.087 0.000 2.741 278 N HA -0.165 4.575 4.740 0.000 0.000 0.250 278 N C 0.450 175.947 175.510 -0.022 0.000 1.115 278 N CA 0.995 54.007 53.050 -0.064 0.000 0.724 278 N CB -1.217 37.222 38.487 -0.079 0.000 1.090 278 N HN 0.889 nan 8.380 nan 0.000 0.558 279 G N -1.458 107.328 108.800 -0.023 0.000 2.880 279 G HA2 0.437 4.397 3.960 0.000 0.000 0.209 279 G HA3 0.437 4.397 3.960 0.000 0.000 0.209 279 G C 0.507 175.486 174.900 0.131 0.000 1.157 279 G CA 0.908 46.035 45.100 0.045 0.000 0.779 279 G HN 0.592 nan 8.290 nan 0.000 0.539 280 A N -1.022 121.881 122.820 0.137 0.000 2.430 280 A HA 0.909 5.229 4.320 0.000 0.000 0.300 280 A C -0.180 177.558 177.584 0.256 0.000 1.124 280 A CA -0.161 51.968 52.037 0.153 0.000 0.766 280 A CB 1.715 20.751 19.000 0.059 0.000 1.328 280 A HN 0.848 nan 8.150 nan 0.000 0.424 281 G N -0.498 108.440 108.800 0.229 0.000 2.706 281 G HA2 0.619 4.579 3.960 0.000 0.000 0.297 281 G HA3 0.619 4.579 3.960 0.000 0.000 0.297 281 G C -1.492 173.501 174.900 0.155 0.000 1.403 281 G CA -0.384 44.871 45.100 0.258 0.000 0.954 281 G HN 0.689 nan 8.290 nan 0.000 0.500 282 I N 0.715 121.374 120.570 0.149 0.000 2.656 282 I HA 0.509 4.680 4.170 0.000 0.000 0.292 282 I C -0.743 175.483 176.117 0.182 0.000 1.144 282 I CA -0.760 60.635 61.300 0.159 0.000 1.038 282 I CB 2.731 40.812 38.000 0.134 0.000 1.244 282 I HN 0.868 nan 8.210 nan 0.000 0.420 283 E N 5.091 125.404 120.200 0.188 0.000 2.423 283 E HA 0.679 5.029 4.350 0.000 0.000 0.280 283 E C -1.743 174.926 176.600 0.115 0.000 1.030 283 E CA -0.889 55.611 56.400 0.165 0.000 0.812 283 E CB 2.466 32.251 29.700 0.141 0.000 1.313 283 E HN 0.583 nan 8.360 nan 0.000 0.456 284 N N -0.398 118.325 118.700 0.039 0.000 3.339 284 N HA 0.431 5.171 4.740 0.000 0.000 0.275 284 N C -1.737 173.739 175.510 -0.056 0.000 1.514 284 N CA -0.495 52.496 53.050 -0.098 0.000 0.879 284 N CB 0.905 39.261 38.487 -0.219 0.000 1.557 284 N HN 0.788 nan 8.380 nan 0.000 0.524 285 Y N -2.678 117.539 120.300 -0.139 0.000 2.620 285 Y HA 0.673 5.223 4.550 0.000 0.000 0.331 285 Y C -2.071 173.720 175.900 -0.181 0.000 1.173 285 Y CA -0.950 57.016 58.100 -0.223 0.000 1.076 285 Y CB 0.745 39.108 38.460 -0.161 0.000 1.336 285 Y HN 0.640 nan 8.280 nan 0.000 0.459 286 N N 1.230 119.931 118.700 0.002 0.000 2.494 286 N HA 0.531 5.271 4.740 0.000 0.000 0.270 286 N C -2.205 173.287 175.510 -0.031 0.000 1.285 286 N CA -0.630 52.449 53.050 0.047 0.000 0.812 286 N CB 2.846 41.394 38.487 0.103 0.000 1.557 286 N HN 0.699 nan 8.380 nan 0.000 0.487 287 F N 1.024 121.058 119.950 0.140 0.000 2.518 287 F HA 0.571 5.098 4.527 0.000 0.000 0.323 287 F C -0.154 175.666 175.800 0.033 0.000 1.129 287 F CA -0.734 57.344 58.000 0.130 0.000 0.920 287 F CB 1.689 40.772 39.000 0.138 0.000 1.160 287 F HN 0.147 nan 8.300 nan 0.000 0.440 288 I N 3.317 124.035 120.570 0.247 0.000 2.447 288 I HA 0.315 4.486 4.170 0.000 0.000 0.287 288 I C -0.804 175.358 176.117 0.075 0.000 1.023 288 I CA -0.360 60.975 61.300 0.058 0.000 1.083 288 I CB 2.207 40.160 38.000 -0.078 0.000 1.245 288 I HN 0.449 nan 8.210 nan 0.000 0.434 289 T N 3.796 118.368 114.554 0.030 0.000 2.792 289 T HA 0.514 4.864 4.350 0.000 0.000 0.280 289 T C -0.310 174.392 174.700 0.004 0.000 0.990 289 T CA -0.413 61.702 62.100 0.024 0.000 0.960 289 T CB 1.740 70.609 68.868 0.001 0.000 0.939 289 T HN 0.648 nan 8.240 nan 0.000 0.439 290 T N 1.245 115.811 114.554 0.021 0.000 2.843 290 T HA 0.785 5.135 4.350 0.000 0.000 0.302 290 T C -1.904 172.772 174.700 -0.040 0.000 1.232 290 T CA -0.487 61.614 62.100 0.002 0.000 1.009 290 T CB 1.447 70.338 68.868 0.039 0.000 1.254 290 T HN 0.814 nan 8.240 nan 0.000 0.504 291 A N 0.994 123.734 122.820 -0.133 0.000 2.520 291 A HA 0.976 5.297 4.320 0.000 0.000 0.298 291 A C 0.037 177.374 177.584 -0.413 0.000 1.051 291 A CA 0.038 51.896 52.037 -0.298 0.000 0.690 291 A CB 1.471 20.366 19.000 -0.175 0.000 1.281 291 A HN 1.575 nan 8.150 nan 0.000 0.402 292 G N -0.574 107.752 108.800 -0.790 0.000 2.435 292 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 292 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 292 G C -2.097 172.507 174.900 -0.492 0.000 1.240 292 G CA 0.110 44.892 45.100 -0.531 0.000 0.872 292 G HN 1.899 nan 8.290 nan 0.000 0.480 293 L N -0.153 121.016 121.223 -0.089 0.000 2.386 293 L HA 0.875 5.215 4.340 0.000 0.000 0.271 293 L C -0.571 176.428 176.870 0.216 0.000 0.993 293 L CA -0.767 54.117 54.840 0.073 0.000 0.819 293 L CB 2.148 44.211 42.059 0.007 0.000 1.294 293 L HN 0.567 nan 8.230 nan 0.000 0.414 294 K N 4.023 124.533 120.400 0.183 0.000 2.389 294 K HA 0.313 4.633 4.320 0.000 0.000 0.261 294 K C -1.922 174.711 176.600 0.054 0.000 1.014 294 K CA -0.641 55.715 56.287 0.114 0.000 0.920 294 K CB 0.707 33.221 32.500 0.024 0.000 1.149 294 K HN 0.655 nan 8.250 nan 0.000 0.444 295 Y N 2.846 123.102 120.300 -0.074 0.000 2.353 295 Y HA 0.258 4.809 4.550 0.000 0.000 0.340 295 Y C -0.674 175.094 175.900 -0.219 0.000 0.972 295 Y CA -0.535 57.442 58.100 -0.206 0.000 1.157 295 Y CB 1.513 39.761 38.460 -0.354 0.000 1.157 295 Y HN 0.438 nan 8.280 nan 0.000 0.495 296 T N 8.293 123.020 114.554 0.289 0.000 2.891 296 T HA 0.283 4.633 4.350 0.000 0.000 0.315 296 T C 0.022 174.841 174.700 0.198 0.000 1.054 296 T CA -0.237 61.986 62.100 0.205 0.000 0.958 296 T CB -0.725 68.224 68.868 0.136 0.000 1.008 296 T HN 0.330 nan 8.240 nan 0.000 0.521 297 F N 0.000 119.992 119.950 0.071 0.000 2.286 297 F HA 0.000 4.527 4.527 0.001 0.000 0.279 297 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 297 F CB 0.000 38.911 39.000 -0.148 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574