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 1wvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LNEQGLLDKL DATA SEQUENCE KNKWWYDKGE cG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 A N 0.250 123.073 122.820 0.005 0.000 2.531 2 A HA 0.435 4.751 4.320 -0.007 0.000 0.236 2 A C 0.751 178.342 177.584 0.011 0.000 1.062 2 A CA -0.137 51.906 52.037 0.009 0.000 0.760 2 A CB -0.227 18.779 19.000 0.009 0.000 0.995 2 A HN 0.624 nan 8.150 nan 0.000 0.501 3 N N 1.902 120.614 118.700 0.019 0.000 2.353 3 N HA 0.037 4.772 4.740 -0.007 0.000 0.248 3 N C -0.111 175.413 175.510 0.023 0.000 1.240 3 N CA 0.624 53.690 53.050 0.026 0.000 0.862 3 N CB 0.407 38.921 38.487 0.044 0.000 1.086 3 N HN 0.491 nan 8.380 nan 0.000 0.453 4 K N 0.964 121.375 120.400 0.017 0.000 2.340 4 K HA 0.333 4.649 4.320 -0.007 0.000 0.244 4 K C -0.268 176.346 176.600 0.025 0.000 0.973 4 K CA -0.614 55.681 56.287 0.013 0.000 0.828 4 K CB 1.334 33.832 32.500 -0.003 0.000 1.226 4 K HN 0.349 nan 8.250 nan 0.000 0.437 5 T N 1.190 115.761 114.554 0.029 0.000 2.902 5 T HA 0.064 4.410 4.350 -0.007 0.000 0.301 5 T C 0.342 175.055 174.700 0.022 0.000 1.012 5 T CA -0.206 61.924 62.100 0.049 0.000 1.151 5 T CB 0.257 69.147 68.868 0.036 0.000 0.946 5 T HN 0.125 nan 8.240 nan 0.000 0.542 6 V N 5.077 125.011 119.914 0.032 0.000 2.488 6 V HA 0.129 4.245 4.120 -0.007 0.000 0.277 6 V C 0.449 176.540 176.094 -0.005 0.000 1.046 6 V CA -0.485 61.761 62.300 -0.090 0.000 0.986 6 V CB 1.238 32.835 31.823 -0.377 0.000 0.989 6 V HN 0.654 nan 8.190 nan 0.000 0.475 7 V N 6.769 126.659 119.914 -0.040 0.000 2.385 7 V HA 0.242 4.358 4.120 -0.007 0.000 0.269 7 V C 0.113 176.191 176.094 -0.026 0.000 1.043 7 V CA -0.265 62.029 62.300 -0.010 0.000 0.906 7 V CB 1.471 33.280 31.823 -0.023 0.000 0.995 7 V HN 0.613 nan 8.190 nan 0.000 0.467 8 V N 4.469 124.393 119.914 0.018 0.000 2.394 8 V HA 0.374 4.490 4.120 -0.007 0.000 0.282 8 V C 0.437 176.507 176.094 -0.040 0.000 1.031 8 V CA -0.251 62.042 62.300 -0.011 0.000 0.881 8 V CB 1.777 33.624 31.823 0.041 0.000 0.982 8 V HN 0.896 nan 8.190 nan 0.000 0.451 9 T N 3.695 118.209 114.554 -0.067 0.000 2.829 9 T HA 0.620 4.965 4.350 -0.007 0.000 0.282 9 T C -0.262 174.377 174.700 -0.102 0.000 0.990 9 T CA 0.032 62.083 62.100 -0.083 0.000 1.028 9 T CB 1.312 70.133 68.868 -0.077 0.000 0.951 9 T HN 0.927 nan 8.240 nan 0.000 0.460 10 T N 3.543 118.018 114.554 -0.132 0.000 2.681 10 T HA 0.708 5.054 4.350 -0.007 0.000 0.296 10 T C -1.711 172.880 174.700 -0.183 0.000 1.157 10 T CA -0.670 61.340 62.100 -0.151 0.000 1.025 10 T CB 1.202 69.979 68.868 -0.151 0.000 1.441 10 T HN 0.690 nan 8.240 nan 0.000 0.504 11 I N 1.339 121.799 120.570 -0.183 0.000 2.686 11 I HA 0.531 4.697 4.170 -0.007 0.000 0.295 11 I C -1.289 174.754 176.117 -0.123 0.000 1.114 11 I CA -1.253 59.927 61.300 -0.199 0.000 1.038 11 I CB 1.762 39.546 38.000 -0.361 0.000 1.238 11 I HN 0.566 nan 8.210 nan 0.000 0.420 12 L N 6.175 127.344 121.223 -0.089 0.000 2.363 12 L HA 0.356 4.692 4.340 -0.007 0.000 0.286 12 L C -0.668 176.206 176.870 0.007 0.000 1.106 12 L CA 0.246 55.068 54.840 -0.031 0.000 0.859 12 L CB 0.070 42.125 42.059 -0.007 0.000 1.223 12 L HN 0.473 nan 8.230 nan 0.000 0.446 13 E N 2.516 122.736 120.200 0.035 0.000 2.378 13 E HA 0.204 4.550 4.350 -0.007 0.000 0.282 13 E C -0.702 175.934 176.600 0.060 0.000 0.910 13 E CA -0.468 55.990 56.400 0.096 0.000 0.816 13 E CB 1.225 31.031 29.700 0.176 0.000 1.359 13 E HN 0.458 nan 8.360 nan 0.000 0.397 14 S N 4.156 119.841 115.700 -0.025 0.000 2.564 14 S HA 0.367 4.833 4.470 -0.007 0.000 0.278 14 S C -1.772 172.476 174.600 -0.585 0.000 1.333 14 S CA -0.892 57.176 58.200 -0.222 0.000 1.048 14 S CB 1.091 64.238 63.200 -0.089 0.000 0.900 14 S HN 0.499 nan 8.310 nan 0.000 0.505 15 P HA 0.226 nan 4.420 nan 0.000 0.254 15 P C -0.210 176.585 177.300 -0.842 0.000 1.620 15 P CA -0.170 62.347 63.100 -0.971 0.000 1.050 15 P CB -0.303 30.657 31.700 -1.234 0.000 1.539 16 Y N -0.163 119.910 120.300 -0.378 0.000 2.269 16 Y HA 0.074 4.619 4.550 -0.008 0.000 0.294 16 Y C 1.314 177.069 175.900 -0.243 0.000 1.120 16 Y CA 0.857 58.828 58.100 -0.215 0.000 1.159 16 Y CB 0.192 38.607 38.460 -0.075 0.000 1.024 16 Y HN -0.248 nan 8.280 nan 0.000 0.532 17 V N 0.885 120.763 119.914 -0.059 0.000 2.655 17 V HA 0.354 4.470 4.120 -0.007 0.000 0.301 17 V C -1.015 175.054 176.094 -0.041 0.000 1.082 17 V CA -0.807 61.449 62.300 -0.073 0.000 0.899 17 V CB 1.636 33.412 31.823 -0.078 0.000 1.014 17 V HN 0.008 nan 8.190 nan 0.000 0.429 18 M N 4.375 123.971 119.600 -0.005 0.000 2.501 18 M HA 0.625 5.101 4.480 -0.007 0.000 0.293 18 M C -0.465 175.909 176.300 0.123 0.000 1.192 18 M CA -0.276 55.048 55.300 0.040 0.000 0.886 18 M CB 2.398 35.000 32.600 0.002 0.000 1.710 18 M HN 0.450 nan 8.290 nan 0.000 0.457 19 M N 2.290 121.933 119.600 0.072 0.000 2.217 19 M HA 0.234 4.710 4.480 -0.007 0.000 0.352 19 M C -0.061 176.243 176.300 0.007 0.000 1.376 19 M CA 0.001 55.265 55.300 -0.060 0.000 1.107 19 M CB 0.374 32.780 32.600 -0.322 0.000 1.723 19 M HN 0.515 nan 8.290 nan 0.000 0.461 20 K N 2.161 122.580 120.400 0.033 0.000 2.380 20 K HA -0.030 4.286 4.320 -0.007 0.000 0.267 20 K C 0.924 177.620 176.600 0.161 0.000 0.990 20 K CA 0.071 56.416 56.287 0.097 0.000 0.946 20 K CB 0.741 33.289 32.500 0.079 0.000 0.937 20 K HN 0.554 nan 8.250 nan 0.000 0.491 21 K N 1.821 122.293 120.400 0.120 0.000 2.063 21 K HA -0.187 4.129 4.320 -0.007 0.000 0.208 21 K C 1.016 177.647 176.600 0.051 0.000 1.048 21 K CA 1.900 58.249 56.287 0.104 0.000 0.928 21 K CB 0.031 32.569 32.500 0.065 0.000 0.713 21 K HN 0.599 nan 8.250 nan 0.000 0.442 22 N N 0.394 119.107 118.700 0.022 0.000 2.346 22 N HA -0.068 4.668 4.740 -0.007 0.000 0.225 22 N C 0.737 176.201 175.510 -0.077 0.000 1.144 22 N CA 0.203 53.225 53.050 -0.047 0.000 0.837 22 N CB -0.489 37.987 38.487 -0.018 0.000 1.069 22 N HN 0.464 nan 8.380 nan 0.000 0.487 23 H N -0.019 119.020 119.070 -0.052 0.000 2.422 23 H HA 0.026 4.578 4.556 -0.007 0.000 0.298 23 H C 0.973 176.251 175.328 -0.084 0.000 1.098 23 H CA 1.374 57.363 56.048 -0.097 0.000 1.315 23 H CB -0.018 29.656 29.762 -0.146 0.000 1.382 23 H HN 0.151 nan 8.280 nan 0.000 0.523 24 E N 0.487 120.400 120.200 -0.479 0.000 2.338 24 E HA -0.065 4.281 4.350 -0.007 0.000 0.197 24 E C 1.411 177.932 176.600 -0.132 0.000 1.007 24 E CA 0.825 57.056 56.400 -0.282 0.000 0.849 24 E CB -0.039 29.469 29.700 -0.320 0.000 0.774 24 E HN 0.711 nan 8.360 nan 0.000 0.506 25 M N 0.333 119.866 119.600 -0.112 0.000 2.431 25 M HA 0.196 4.672 4.480 -0.007 0.000 0.237 25 M C 0.377 176.653 176.300 -0.040 0.000 1.130 25 M CA 0.203 55.465 55.300 -0.063 0.000 1.002 25 M CB 0.468 33.035 32.600 -0.055 0.000 1.524 25 M HN -0.101 nan 8.290 nan 0.000 0.482 26 L N -0.712 120.488 121.223 -0.038 0.000 2.257 26 L HA 0.580 4.916 4.340 -0.007 0.000 0.257 26 L C -0.398 176.456 176.870 -0.026 0.000 1.033 26 L CA -0.955 53.870 54.840 -0.025 0.000 0.835 26 L CB 2.094 44.139 42.059 -0.023 0.000 1.398 26 L HN -0.000 nan 8.230 nan 0.000 0.429 27 E N -0.613 119.574 120.200 -0.022 0.000 2.312 27 E HA 0.534 4.880 4.350 -0.007 0.000 0.267 27 E C -0.111 176.483 176.600 -0.011 0.000 0.894 27 E CA -0.261 56.130 56.400 -0.016 0.000 0.773 27 E CB 2.241 31.935 29.700 -0.009 0.000 1.241 27 E HN 0.769 nan 8.360 nan 0.000 0.432 28 G N 2.592 111.396 108.800 0.007 0.000 2.614 28 G HA2 -0.398 3.558 3.960 -0.007 0.000 0.303 28 G HA3 -0.398 3.558 3.960 -0.007 0.000 0.303 28 G C 0.640 175.596 174.900 0.092 0.000 1.270 28 G CA 0.597 45.722 45.100 0.042 0.000 0.988 28 G HN 0.623 nan 8.290 nan 0.000 0.551 29 N N 1.462 120.211 118.700 0.082 0.000 2.364 29 N HA -0.024 4.712 4.740 -0.007 0.000 0.183 29 N C 1.981 177.590 175.510 0.165 0.000 1.022 29 N CA 1.500 54.653 53.050 0.171 0.000 0.883 29 N CB -0.258 38.249 38.487 0.033 0.000 0.965 29 N HN 0.772 nan 8.380 nan 0.000 0.438 30 E N 0.428 120.665 120.200 0.061 0.000 2.418 30 E HA -0.036 4.310 4.350 -0.007 0.000 0.197 30 E C 1.424 178.015 176.600 -0.016 0.000 1.026 30 E CA 0.202 56.625 56.400 0.039 0.000 0.862 30 E CB -0.006 29.704 29.700 0.017 0.000 0.799 30 E HN 0.369 nan 8.360 nan 0.000 0.518 31 R N -0.143 120.275 120.500 -0.138 0.000 2.237 31 R HA -0.043 4.293 4.340 -0.007 0.000 0.219 31 R C 0.070 176.103 176.300 -0.446 0.000 1.080 31 R CA 0.785 56.668 56.100 -0.362 0.000 0.995 31 R CB 0.086 29.971 30.300 -0.692 0.000 0.875 31 R HN 0.104 nan 8.270 nan 0.000 0.462 32 Y N 0.157 120.481 120.300 0.041 0.000 2.509 32 Y HA 0.300 4.845 4.550 -0.007 0.000 0.341 32 Y C 0.062 175.984 175.900 0.037 0.000 1.038 32 Y CA -1.442 56.670 58.100 0.020 0.000 1.089 32 Y CB 1.513 39.977 38.460 0.007 0.000 1.241 32 Y HN -0.017 nan 8.280 nan 0.000 0.468 33 E N 0.249 120.552 120.200 0.172 0.000 2.429 33 E HA 0.852 5.198 4.350 -0.007 0.000 0.276 33 E C -0.712 175.780 176.600 -0.180 0.000 0.953 33 E CA -1.213 55.246 56.400 0.098 0.000 0.787 33 E CB 2.737 32.566 29.700 0.216 0.000 1.307 33 E HN 0.895 nan 8.360 nan 0.000 0.458 34 G N 0.019 108.508 108.800 -0.519 0.000 2.369 34 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.307 34 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.307 34 G C -0.570 173.668 174.900 -1.102 0.000 1.327 34 G CA -0.327 43.954 45.100 -1.364 0.000 0.963 34 G HN 0.664 nan 8.290 nan 0.000 0.590 35 Y N -0.159 119.319 120.300 -1.369 0.000 2.114 35 Y HA -0.171 4.375 4.550 -0.006 0.000 0.282 35 Y C 3.000 178.836 175.900 -0.107 0.000 1.165 35 Y CA 3.180 60.992 58.100 -0.479 0.000 1.148 35 Y CB -0.275 38.106 38.460 -0.132 0.000 0.972 35 Y HN 0.551 nan 8.280 nan 0.000 0.504 36 C N -1.015 118.393 119.300 0.179 0.000 2.446 36 C HA -0.084 4.372 4.460 -0.007 0.000 0.279 36 C C 2.708 177.667 174.990 -0.052 0.000 1.366 36 C CA 0.762 59.828 59.018 0.080 0.000 1.763 36 C CB -1.087 26.729 27.740 0.126 0.000 1.929 36 C HN 0.522 nan 8.230 nan 0.000 0.509 37 V N 1.304 121.189 119.914 -0.049 0.000 2.295 37 V HA -0.198 3.918 4.120 -0.007 0.000 0.246 37 V C 2.137 178.246 176.094 0.026 0.000 1.049 37 V CA 2.226 64.534 62.300 0.013 0.000 1.024 37 V CB -0.677 31.178 31.823 0.053 0.000 0.648 37 V HN 0.434 nan 8.190 nan 0.000 0.447 38 D N -0.067 120.345 120.400 0.020 0.000 2.123 38 D HA -0.153 4.483 4.640 -0.007 0.000 0.196 38 D C 1.940 178.192 176.300 -0.079 0.000 0.992 38 D CA 1.177 55.198 54.000 0.035 0.000 0.833 38 D CB -0.330 40.545 40.800 0.125 0.000 0.954 38 D HN 0.344 nan 8.370 nan 0.000 0.455 39 L N 0.896 121.998 121.223 -0.201 0.000 2.017 39 L HA -0.040 4.296 4.340 -0.007 0.000 0.208 39 L C 2.105 178.847 176.870 -0.213 0.000 1.073 39 L CA 1.808 56.487 54.840 -0.269 0.000 0.745 39 L CB -0.889 40.922 42.059 -0.413 0.000 0.894 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.324 122.376 122.820 -0.200 0.000 1.908 40 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 40 A C 2.460 179.847 177.584 -0.328 0.000 1.181 40 A CA 2.062 53.926 52.037 -0.288 0.000 0.627 40 A CB -1.237 17.601 19.000 -0.269 0.000 0.818 40 A HN 0.607 nan 8.150 nan 0.000 0.445 41 A N -0.743 122.019 122.820 -0.098 0.000 1.902 41 A HA -0.137 4.179 4.320 -0.007 0.000 0.217 41 A C 1.997 179.553 177.584 -0.046 0.000 1.181 41 A CA 1.627 53.678 52.037 0.023 0.000 0.623 41 A CB -0.402 18.665 19.000 0.112 0.000 0.818 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 E N -0.028 120.141 120.200 -0.051 0.000 2.072 42 E HA -0.138 4.208 4.350 -0.007 0.000 0.191 42 E C 2.027 178.628 176.600 0.001 0.000 0.985 42 E CA 1.074 57.479 56.400 0.008 0.000 0.801 42 E CB -0.353 29.333 29.700 -0.023 0.000 0.750 42 E HN 0.724 nan 8.360 nan 0.000 0.452 43 I N 1.052 121.547 120.570 -0.125 0.000 2.179 43 I HA -0.279 3.887 4.170 -0.007 0.000 0.242 43 I C 2.558 178.494 176.117 -0.302 0.000 1.088 43 I CA 1.155 62.370 61.300 -0.141 0.000 1.357 43 I CB -0.416 37.513 38.000 -0.119 0.000 1.051 43 I HN 0.005 nan 8.210 nan 0.000 0.409 44 A N 0.709 123.207 122.820 -0.538 0.000 1.908 44 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 44 A C 2.322 179.576 177.584 -0.551 0.000 1.181 44 A CA 1.816 53.243 52.037 -1.016 0.000 0.627 44 A CB -0.511 18.100 19.000 -0.648 0.000 0.818 44 A HN 0.311 nan 8.150 nan 0.000 0.445 45 K N -1.209 119.045 120.400 -0.244 0.000 2.032 45 K HA -0.166 4.150 4.320 -0.007 0.000 0.209 45 K C 2.037 178.514 176.600 -0.205 0.000 1.048 45 K CA 1.648 57.832 56.287 -0.172 0.000 0.927 45 K CB -0.312 32.120 32.500 -0.112 0.000 0.712 45 K HN 0.651 nan 8.250 nan 0.000 0.441 46 H N -1.093 117.880 119.070 -0.161 0.000 2.423 46 H HA -0.045 4.507 4.556 -0.006 0.000 0.297 46 H C 1.830 177.098 175.328 -0.100 0.000 1.075 46 H CA 1.122 57.107 56.048 -0.106 0.000 1.342 46 H CB 0.177 29.892 29.762 -0.078 0.000 1.395 46 H HN 0.280 nan 8.280 nan 0.000 0.530 47 C N -0.318 118.941 119.300 -0.069 0.000 2.799 47 C HA 0.254 4.710 4.460 -0.007 0.000 0.267 47 C C 1.609 176.586 174.990 -0.023 0.000 1.257 47 C CA 0.508 59.517 59.018 -0.014 0.000 1.702 47 C CB -0.355 27.444 27.740 0.099 0.000 1.934 47 C HN 0.781 nan 8.230 nan 0.000 0.594 48 G N 1.911 110.624 108.800 -0.145 0.000 2.272 48 G HA2 -0.238 3.717 3.960 -0.007 0.000 0.280 48 G HA3 -0.238 3.717 3.960 -0.007 0.000 0.280 48 G C -0.295 174.625 174.900 0.034 0.000 1.067 48 G CA 0.567 45.628 45.100 -0.065 0.000 0.902 48 G HN 0.708 nan 8.290 nan 0.000 0.500 49 F N -1.676 118.308 119.950 0.058 0.000 2.579 49 F HA 0.901 5.424 4.527 -0.007 0.000 0.324 49 F C 0.020 175.905 175.800 0.143 0.000 1.058 49 F CA -2.371 55.675 58.000 0.077 0.000 0.944 49 F CB 1.279 40.317 39.000 0.064 0.000 1.245 49 F HN 0.013 nan 8.300 nan 0.000 0.477 50 K N 1.339 121.997 120.400 0.430 0.000 2.110 50 K HA 0.555 4.871 4.320 -0.007 0.000 0.263 50 K C -1.617 175.260 176.600 0.462 0.000 0.975 50 K CA -0.770 55.708 56.287 0.319 0.000 0.895 50 K CB 1.735 34.314 32.500 0.130 0.000 1.060 50 K HN 0.849 nan 8.250 nan 0.000 0.448 51 Y N -1.473 118.952 120.300 0.209 0.000 2.638 51 Y HA 0.597 5.143 4.550 -0.006 0.000 0.335 51 Y C -1.389 174.570 175.900 0.098 0.000 1.155 51 Y CA -1.476 56.730 58.100 0.177 0.000 1.046 51 Y CB 1.394 40.033 38.460 0.299 0.000 1.303 51 Y HN 0.295 nan 8.280 nan 0.000 0.460 52 K N 2.416 122.897 120.400 0.137 0.000 2.502 52 K HA 0.515 4.831 4.320 -0.007 0.000 0.254 52 K C -1.787 174.891 176.600 0.129 0.000 0.947 52 K CA -0.535 55.781 56.287 0.049 0.000 0.834 52 K CB 1.088 33.607 32.500 0.032 0.000 1.112 52 K HN 0.846 nan 8.250 nan 0.000 0.427 53 L N 3.975 125.275 121.223 0.128 0.000 2.410 53 L HA 0.290 4.626 4.340 -0.007 0.000 0.273 53 L C 0.305 177.148 176.870 -0.045 0.000 1.144 53 L CA -0.015 54.848 54.840 0.038 0.000 0.863 53 L CB 0.623 42.655 42.059 -0.044 0.000 1.140 53 L HN 0.816 nan 8.230 nan 0.000 0.463 54 T N 0.946 115.450 114.554 -0.084 0.000 2.893 54 T HA 0.595 4.941 4.350 -0.007 0.000 0.293 54 T C -0.435 174.187 174.700 -0.130 0.000 1.027 54 T CA -0.901 61.154 62.100 -0.076 0.000 0.988 54 T CB 1.859 70.711 68.868 -0.028 0.000 1.043 54 T HN 0.153 nan 8.240 nan 0.000 0.461 55 I N 3.018 123.520 120.570 -0.113 0.000 2.365 55 I HA 0.272 4.438 4.170 -0.007 0.000 0.291 55 I C 0.965 177.032 176.117 -0.083 0.000 1.004 55 I CA -1.194 60.032 61.300 -0.124 0.000 1.311 55 I CB 1.309 39.256 38.000 -0.089 0.000 1.401 55 I HN 0.678 nan 8.210 nan 0.000 0.491 56 V N 7.556 127.408 119.914 -0.102 0.000 2.557 56 V HA 0.060 4.176 4.120 -0.007 0.000 0.301 56 V C 1.641 177.702 176.094 -0.055 0.000 1.026 56 V CA 0.896 63.147 62.300 -0.082 0.000 1.137 56 V CB 0.866 32.620 31.823 -0.116 0.000 0.917 56 V HN 1.044 nan 8.190 nan 0.000 0.484 57 G N 5.309 114.091 108.800 -0.029 0.000 2.574 57 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.220 57 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.220 57 G C 0.893 175.785 174.900 -0.015 0.000 1.173 57 G CA 1.132 46.224 45.100 -0.015 0.000 0.772 57 G HN 1.039 nan 8.290 nan 0.000 0.585 58 D N -0.704 119.688 120.400 -0.014 0.000 2.339 58 D HA 0.251 4.887 4.640 -0.007 0.000 0.217 58 D C 1.660 177.949 176.300 -0.019 0.000 1.050 58 D CA 0.610 54.605 54.000 -0.007 0.000 0.856 58 D CB -0.609 40.198 40.800 0.011 0.000 0.922 58 D HN 0.667 nan 8.370 nan 0.000 0.518 59 G N 0.275 109.044 108.800 -0.052 0.000 2.179 59 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.257 59 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.257 59 G C 0.047 174.880 174.900 -0.112 0.000 1.010 59 G CA 0.451 45.503 45.100 -0.080 0.000 0.736 59 G HN 0.490 nan 8.290 nan 0.000 0.513 60 K N -1.602 118.732 120.400 -0.111 0.000 2.221 60 K HA 0.611 4.926 4.320 -0.007 0.000 0.243 60 K C 0.616 177.109 176.600 -0.178 0.000 0.968 60 K CA -1.041 55.206 56.287 -0.066 0.000 0.846 60 K CB 1.211 33.738 32.500 0.044 0.000 1.141 60 K HN 0.017 nan 8.250 nan 0.000 0.434 61 Y N 0.405 120.735 120.300 0.049 0.000 2.177 61 Y HA 0.111 4.658 4.550 -0.005 0.000 0.291 61 Y C 1.148 177.100 175.900 0.087 0.000 1.117 61 Y CA 0.983 59.110 58.100 0.046 0.000 1.114 61 Y CB 0.510 38.992 38.460 0.037 0.000 1.017 61 Y HN 0.771 nan 8.280 nan 0.000 0.505 62 G N -0.781 108.194 108.800 0.291 0.000 2.088 62 G HA2 0.505 4.461 3.960 -0.007 0.000 0.222 62 G HA3 0.505 4.461 3.960 -0.007 0.000 0.222 62 G C -1.827 173.317 174.900 0.408 0.000 1.690 62 G CA -0.366 44.920 45.100 0.311 0.000 0.923 62 G HN 0.447 nan 8.290 nan 0.000 0.730 63 A N 2.217 125.258 122.820 0.368 0.000 2.594 63 A HA 0.926 5.242 4.320 -0.007 0.000 0.295 63 A C -0.485 176.956 177.584 -0.239 0.000 1.071 63 A CA -0.814 51.293 52.037 0.116 0.000 0.685 63 A CB 1.838 20.867 19.000 0.049 0.000 1.285 63 A HN 0.997 nan 8.150 nan 0.000 0.405 64 R N 1.470 121.511 120.500 -0.765 0.000 2.255 64 R HA 0.240 4.576 4.340 -0.007 0.000 0.326 64 R C -0.844 175.186 176.300 -0.450 0.000 0.986 64 R CA -0.505 54.995 56.100 -1.000 0.000 0.847 64 R CB 0.745 30.093 30.300 -1.586 0.000 1.111 64 R HN 0.888 nan 8.270 nan 0.000 0.452 65 D N 3.394 123.622 120.400 -0.287 0.000 2.493 65 D HA -0.058 4.578 4.640 -0.007 0.000 0.240 65 D C 0.669 176.871 176.300 -0.164 0.000 1.142 65 D CA 0.324 54.225 54.000 -0.165 0.000 0.872 65 D CB 1.390 42.129 40.800 -0.103 0.000 1.173 65 D HN 0.701 nan 8.370 nan 0.000 0.467 66 A N 4.682 127.430 122.820 -0.120 0.000 1.969 66 A HA -0.173 4.143 4.320 -0.007 0.000 0.218 66 A C 1.631 179.171 177.584 -0.073 0.000 1.169 66 A CA 1.253 53.232 52.037 -0.098 0.000 0.635 66 A CB 0.047 19.007 19.000 -0.067 0.000 0.810 66 A HN 0.665 nan 8.150 nan 0.000 0.445 67 D N -0.803 119.561 120.400 -0.059 0.000 2.214 67 D HA -0.082 4.554 4.640 -0.007 0.000 0.217 67 D C 2.231 178.505 176.300 -0.042 0.000 0.973 67 D CA 2.076 56.051 54.000 -0.042 0.000 0.880 67 D CB -0.927 39.854 40.800 -0.032 0.000 1.031 67 D HN 0.555 nan 8.370 nan 0.000 0.468 68 T N -0.881 113.645 114.554 -0.047 0.000 3.085 68 T HA -0.060 4.286 4.350 -0.007 0.000 0.263 68 T C 0.938 175.615 174.700 -0.038 0.000 1.127 68 T CA 0.506 62.583 62.100 -0.038 0.000 1.103 68 T CB 0.013 68.860 68.868 -0.036 0.000 0.921 68 T HN -0.064 nan 8.240 nan 0.000 0.510 69 K N 0.121 120.477 120.400 -0.073 0.000 3.407 69 K HA -0.132 4.184 4.320 -0.007 0.000 0.312 69 K C -0.037 176.515 176.600 -0.080 0.000 1.302 69 K CA 0.577 56.808 56.287 -0.093 0.000 0.931 69 K CB -2.572 29.916 32.500 -0.020 0.000 1.257 69 K HN 0.575 nan 8.250 nan 0.000 0.454 70 I N 0.628 121.165 120.570 -0.054 0.000 2.365 70 I HA 0.148 4.314 4.170 -0.007 0.000 0.291 70 I C 0.558 176.706 176.117 0.051 0.000 1.004 70 I CA -0.596 60.758 61.300 0.089 0.000 1.311 70 I CB 0.459 38.482 38.000 0.038 0.000 1.401 70 I HN -0.034 nan 8.210 nan 0.000 0.491 71 W N 6.267 127.732 121.300 0.275 0.000 2.316 71 W HA 0.208 4.864 4.660 -0.008 0.000 0.311 71 W C 0.436 177.074 176.519 0.199 0.000 1.217 71 W CA -0.203 57.243 57.345 0.169 0.000 1.199 71 W CB 0.624 30.108 29.460 0.040 0.000 1.202 71 W HN 0.507 nan 8.180 nan 0.000 0.528 72 N N 1.660 120.563 118.700 0.337 0.000 2.671 72 N HA 0.783 5.519 4.740 -0.007 0.000 0.303 72 N C 0.584 176.218 175.510 0.206 0.000 1.277 72 N CA 0.082 53.267 53.050 0.225 0.000 0.933 72 N CB 0.038 38.600 38.487 0.126 0.000 1.190 72 N HN 0.696 nan 8.380 nan 0.000 0.600 73 G N -0.784 108.086 108.800 0.117 0.000 2.641 73 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.254 73 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.254 73 G C 0.641 175.561 174.900 0.033 0.000 1.315 73 G CA 0.488 45.621 45.100 0.055 0.000 0.907 73 G HN 0.669 nan 8.290 nan 0.000 0.572 74 M N -0.502 119.086 119.600 -0.020 0.000 2.159 74 M HA -0.101 4.375 4.480 -0.007 0.000 0.263 74 M C 2.789 179.060 176.300 -0.049 0.000 1.063 74 M CA 1.974 57.247 55.300 -0.045 0.000 1.110 74 M CB -0.534 32.023 32.600 -0.072 0.000 1.374 74 M HN 0.399 nan 8.290 nan 0.000 0.411 75 V N 0.320 120.222 119.914 -0.020 0.000 2.287 75 V HA -0.232 3.884 4.120 -0.007 0.000 0.248 75 V C 2.587 178.580 176.094 -0.168 0.000 1.053 75 V CA 2.259 64.477 62.300 -0.137 0.000 1.027 75 V CB -1.771 29.978 31.823 -0.122 0.000 0.646 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 G N -0.379 108.438 108.800 0.029 0.000 2.440 76 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.218 76 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.218 76 G C 1.447 176.375 174.900 0.046 0.000 1.154 76 G CA 0.716 45.876 45.100 0.100 0.000 0.767 76 G HN 0.500 nan 8.290 nan 0.000 0.552 77 E N 0.474 120.693 120.200 0.032 0.000 2.118 77 E HA -0.077 4.269 4.350 -0.007 0.000 0.195 77 E C 2.658 179.222 176.600 -0.060 0.000 0.992 77 E CA 0.559 56.967 56.400 0.014 0.000 0.804 77 E CB -0.310 29.383 29.700 -0.012 0.000 0.741 77 E HN 0.471 nan 8.360 nan 0.000 0.458 78 L N 0.101 121.238 121.223 -0.144 0.000 2.044 78 L HA -0.116 4.220 4.340 -0.007 0.000 0.205 78 L C 2.587 179.300 176.870 -0.262 0.000 1.075 78 L CA 0.614 55.334 54.840 -0.201 0.000 0.747 78 L CB -0.498 41.407 42.059 -0.256 0.000 0.903 78 L HN -0.033 nan 8.230 nan 0.000 0.435 79 V N -0.961 118.707 119.914 -0.410 0.000 2.343 79 V HA -0.290 3.826 4.120 -0.007 0.000 0.247 79 V C 1.859 177.632 176.094 -0.534 0.000 1.051 79 V CA 1.746 63.687 62.300 -0.599 0.000 1.036 79 V CB -0.546 30.723 31.823 -0.922 0.000 0.654 79 V HN 0.366 nan 8.190 nan 0.000 0.451 80 Y N 0.105 120.377 120.300 -0.046 0.000 2.466 80 Y HA 0.448 4.994 4.550 -0.007 0.000 0.272 80 Y C 1.822 177.704 175.900 -0.031 0.000 1.169 80 Y CA -0.041 58.047 58.100 -0.020 0.000 1.285 80 Y CB -0.322 38.142 38.460 0.006 0.000 1.078 80 Y HN 0.303 nan 8.280 nan 0.000 0.523 81 G N 0.279 109.094 108.800 0.025 0.000 2.147 81 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.244 81 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.244 81 G C 1.208 176.112 174.900 0.007 0.000 1.005 81 G CA 0.355 45.453 45.100 -0.003 0.000 0.713 81 G HN 0.244 nan 8.290 nan 0.000 0.515 82 K N -0.457 119.955 120.400 0.021 0.000 2.400 82 K HA 0.537 4.853 4.320 -0.007 0.000 0.194 82 K C 1.093 177.684 176.600 -0.015 0.000 1.033 82 K CA 1.134 57.429 56.287 0.014 0.000 1.021 82 K CB 0.556 33.079 32.500 0.038 0.000 0.808 82 K HN 1.175 nan 8.250 nan 0.000 0.505 83 A N 0.465 123.262 122.820 -0.039 0.000 2.587 83 A HA 0.436 4.752 4.320 -0.007 0.000 0.293 83 A C -0.575 176.957 177.584 -0.086 0.000 1.087 83 A CA -0.638 51.364 52.037 -0.059 0.000 0.692 83 A CB 1.153 20.115 19.000 -0.062 0.000 1.291 83 A HN -0.080 nan 8.150 nan 0.000 0.407 84 D N -0.155 120.184 120.400 -0.102 0.000 2.355 84 D HA 0.222 4.858 4.640 -0.007 0.000 0.206 84 D C 0.048 176.253 176.300 -0.157 0.000 1.010 84 D CA 1.159 55.078 54.000 -0.135 0.000 0.875 84 D CB 0.844 41.547 40.800 -0.162 0.000 0.966 84 D HN 0.480 nan 8.370 nan 0.000 0.512 85 I N -0.284 120.201 120.570 -0.143 0.000 2.842 85 I HA 0.439 4.605 4.170 -0.007 0.000 0.297 85 I C -2.046 174.007 176.117 -0.106 0.000 1.380 85 I CA -0.819 60.398 61.300 -0.137 0.000 1.018 85 I CB 2.119 40.025 38.000 -0.158 0.000 1.311 85 I HN -0.197 nan 8.210 nan 0.000 0.439 86 A N 7.801 130.566 122.820 -0.092 0.000 2.303 86 A HA 0.821 5.137 4.320 -0.007 0.000 0.320 86 A C -1.072 176.495 177.584 -0.030 0.000 1.192 86 A CA -0.430 51.568 52.037 -0.065 0.000 0.821 86 A CB 0.715 19.679 19.000 -0.061 0.000 1.188 86 A HN 0.570 nan 8.150 nan 0.000 0.492 87 I N 2.380 122.921 120.570 -0.049 0.000 2.466 87 I HA 0.617 4.783 4.170 -0.007 0.000 0.279 87 I C 0.143 176.229 176.117 -0.051 0.000 1.033 87 I CA 0.051 61.312 61.300 -0.065 0.000 1.123 87 I CB 1.374 39.300 38.000 -0.124 0.000 1.237 87 I HN 0.827 nan 8.210 nan 0.000 0.460 88 A N 7.454 130.283 122.820 0.015 0.000 2.544 88 A HA 0.679 4.995 4.320 -0.007 0.000 0.291 88 A C -2.859 174.672 177.584 -0.090 0.000 1.055 88 A CA -0.931 51.088 52.037 -0.031 0.000 0.651 88 A CB 1.350 20.325 19.000 -0.043 0.000 1.296 88 A HN 0.351 nan 8.150 nan 0.000 0.431 89 P HA 0.303 nan 4.420 nan 0.000 0.235 89 P C -0.860 175.818 177.300 -1.036 0.000 1.765 89 P CA 0.256 62.526 63.100 -1.383 0.000 1.034 89 P CB -0.361 30.275 31.700 -1.773 0.000 1.984 90 L N 2.276 123.215 121.223 -0.473 0.000 2.276 90 L HA 0.388 4.724 4.340 -0.007 0.000 0.286 90 L C -0.062 176.828 176.870 0.033 0.000 1.024 90 L CA -0.073 54.746 54.840 -0.035 0.000 0.826 90 L CB 1.139 43.319 42.059 0.201 0.000 1.211 90 L HN -0.065 nan 8.230 nan 0.000 0.422 91 T N 6.205 120.777 114.554 0.029 0.000 2.901 91 T HA 0.350 4.696 4.350 -0.007 0.000 0.301 91 T C 0.542 175.094 174.700 -0.246 0.000 1.012 91 T CA 0.073 62.173 62.100 0.000 0.000 1.135 91 T CB 0.161 69.021 68.868 -0.012 0.000 0.936 91 T HN 0.420 nan 8.240 nan 0.000 0.539 92 I N 4.539 124.808 120.570 -0.502 0.000 2.494 92 I HA 0.165 4.331 4.170 -0.007 0.000 0.289 92 I C 1.185 177.048 176.117 -0.423 0.000 1.106 92 I CA -0.098 60.651 61.300 -0.917 0.000 1.369 92 I CB -0.078 37.431 38.000 -0.819 0.000 1.410 92 I HN 0.696 nan 8.210 nan 0.000 0.523 93 T N 2.693 117.091 114.554 -0.261 0.000 2.930 93 T HA 0.345 4.691 4.350 -0.007 0.000 0.290 93 T C 0.614 175.322 174.700 0.012 0.000 1.052 93 T CA -0.912 61.148 62.100 -0.067 0.000 1.017 93 T CB 1.980 70.861 68.868 0.022 0.000 1.137 93 T HN 0.366 nan 8.240 nan 0.000 0.511 94 L N 2.557 123.796 121.223 0.026 0.000 1.989 94 L HA -0.054 4.282 4.340 -0.007 0.000 0.211 94 L C 2.701 179.633 176.870 0.103 0.000 1.071 94 L CA 2.696 57.567 54.840 0.052 0.000 0.749 94 L CB -1.130 40.949 42.059 0.035 0.000 0.890 94 L HN 0.792 nan 8.230 nan 0.000 0.431 95 V N -1.998 117.997 119.914 0.136 0.000 2.392 95 V HA -0.258 3.858 4.120 -0.007 0.000 0.249 95 V C 2.575 178.829 176.094 0.267 0.000 1.059 95 V CA 2.057 64.493 62.300 0.226 0.000 1.051 95 V CB -1.057 30.924 31.823 0.263 0.000 0.658 95 V HN 0.526 nan 8.190 nan 0.000 0.455 96 R N 0.387 121.022 120.500 0.225 0.000 2.090 96 R HA -0.072 4.264 4.340 -0.007 0.000 0.228 96 R C 2.402 178.767 176.300 0.107 0.000 1.110 96 R CA 1.457 57.619 56.100 0.104 0.000 0.973 96 R CB -0.405 30.077 30.300 0.304 0.000 0.869 96 R HN 0.626 nan 8.270 nan 0.000 0.440 97 E N 1.502 121.861 120.200 0.266 0.000 2.209 97 E HA -0.193 4.152 4.350 -0.007 0.000 0.196 97 E C 1.189 177.823 176.600 0.057 0.000 0.993 97 E CA 1.383 57.923 56.400 0.233 0.000 0.819 97 E CB 0.080 29.897 29.700 0.195 0.000 0.745 97 E HN 0.345 nan 8.360 nan 0.000 0.477 98 E N -0.838 119.385 120.200 0.039 0.000 2.274 98 E HA -0.083 4.263 4.350 -0.007 0.000 0.194 98 E C 1.711 178.275 176.600 -0.060 0.000 0.996 98 E CA 1.107 57.516 56.400 0.015 0.000 0.840 98 E CB 0.346 30.087 29.700 0.068 0.000 0.772 98 E HN 0.389 nan 8.360 nan 0.000 0.491 99 V N -1.691 118.115 119.914 -0.180 0.000 3.612 99 V HA 0.278 4.394 4.120 -0.007 0.000 0.268 99 V C 0.654 176.514 176.094 -0.390 0.000 1.365 99 V CA -0.330 61.777 62.300 -0.322 0.000 1.044 99 V CB -0.230 31.250 31.823 -0.571 0.000 0.820 99 V HN 0.107 nan 8.190 nan 0.000 0.444 100 I N -2.597 117.735 120.570 -0.397 0.000 3.145 100 I HA 0.744 4.910 4.170 -0.007 0.000 0.313 100 I C -1.416 174.467 176.117 -0.391 0.000 1.122 100 I CA -0.869 60.165 61.300 -0.444 0.000 0.987 100 I CB 2.012 39.645 38.000 -0.611 0.000 1.236 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.826 122.009 120.400 -0.363 0.000 2.225 101 D HA 0.574 5.210 4.640 -0.007 0.000 0.249 101 D C -1.248 174.837 176.300 -0.359 0.000 1.052 101 D CA 0.378 54.233 54.000 -0.241 0.000 0.909 101 D CB 1.599 42.316 40.800 -0.139 0.000 1.186 101 D HN 0.293 nan 8.370 nan 0.000 0.431 102 F N 0.181 120.112 119.950 -0.032 0.000 2.551 102 F HA 0.243 4.767 4.527 -0.005 0.000 0.316 102 F C 0.872 176.679 175.800 0.013 0.000 1.089 102 F CA -0.933 57.065 58.000 -0.005 0.000 0.915 102 F CB 1.500 40.496 39.000 -0.006 0.000 1.186 102 F HN 0.143 nan 8.300 nan 0.000 0.456 103 S N 2.193 118.051 115.700 0.264 0.000 2.596 103 S HA 0.322 4.788 4.470 -0.007 0.000 0.260 103 S C -0.005 174.689 174.600 0.155 0.000 1.336 103 S CA -0.999 57.308 58.200 0.179 0.000 0.993 103 S CB 0.491 63.802 63.200 0.186 0.000 0.923 103 S HN 0.394 nan 8.310 nan 0.000 0.567 104 K N 1.270 121.728 120.400 0.097 0.000 2.397 104 K HA 0.226 4.542 4.320 -0.007 0.000 0.265 104 K C -2.507 174.127 176.600 0.058 0.000 0.982 104 K CA -1.664 54.653 56.287 0.050 0.000 0.931 104 K CB -0.887 31.634 32.500 0.034 0.000 0.943 104 K HN 0.469 nan 8.250 nan 0.000 0.501 105 P HA -0.039 nan 4.420 nan 0.000 0.265 105 P C 0.281 177.586 177.300 0.007 0.000 1.193 105 P CA 0.161 63.198 63.100 -0.104 0.000 0.765 105 P CB 0.083 31.675 31.700 -0.179 0.000 0.823 106 F N 1.583 121.572 119.950 0.066 0.000 2.698 106 F HA 0.434 4.958 4.527 -0.006 0.000 0.295 106 F C 0.512 176.374 175.800 0.103 0.000 1.124 106 F CA -0.041 58.020 58.000 0.101 0.000 1.426 106 F CB 0.088 39.182 39.000 0.157 0.000 1.120 106 F HN 0.119 nan 8.300 nan 0.000 0.583 107 M N 0.603 119.984 119.600 -0.366 0.000 2.421 107 M HA 0.525 5.001 4.480 -0.007 0.000 0.287 107 M C -1.594 174.437 176.300 -0.449 0.000 1.183 107 M CA -0.381 54.737 55.300 -0.303 0.000 0.916 107 M CB 2.124 34.562 32.600 -0.270 0.000 1.701 107 M HN -0.113 nan 8.290 nan 0.000 0.470 108 S N 4.711 120.212 115.700 -0.333 0.000 2.509 108 S HA 0.930 5.396 4.470 -0.007 0.000 0.297 108 S C -0.997 173.393 174.600 -0.350 0.000 1.118 108 S CA -0.761 57.246 58.200 -0.322 0.000 1.074 108 S CB 1.417 64.495 63.200 -0.204 0.000 1.038 108 S HN 0.658 nan 8.310 nan 0.000 0.498 109 L N -0.509 120.498 121.223 -0.359 0.000 2.999 109 L HA 1.050 5.386 4.340 -0.007 0.000 0.274 109 L C -0.549 176.151 176.870 -0.283 0.000 1.044 109 L CA -0.985 53.656 54.840 -0.333 0.000 0.943 109 L CB 1.243 43.010 42.059 -0.486 0.000 1.522 109 L HN 0.743 nan 8.230 nan 0.000 0.400 110 G N -0.032 108.623 108.800 -0.242 0.000 2.698 110 G HA2 0.641 4.597 3.960 -0.007 0.000 0.293 110 G HA3 0.641 4.597 3.960 -0.007 0.000 0.293 110 G C -1.325 173.424 174.900 -0.252 0.000 1.437 110 G CA -0.972 43.971 45.100 -0.261 0.000 0.852 110 G HN 0.733 nan 8.290 nan 0.000 0.499 111 I N 1.469 121.830 120.570 -0.348 0.000 2.752 111 I HA 0.318 4.484 4.170 -0.007 0.000 0.287 111 I C 0.929 176.925 176.117 -0.202 0.000 1.188 111 I CA 0.654 61.773 61.300 -0.301 0.000 1.427 111 I CB 1.097 38.811 38.000 -0.477 0.000 1.365 111 I HN 0.617 nan 8.210 nan 0.000 0.585 112 S N 6.010 121.636 115.700 -0.123 0.000 2.638 112 S HA 0.682 5.148 4.470 -0.007 0.000 0.274 112 S C -0.840 173.727 174.600 -0.056 0.000 1.157 112 S CA -1.000 57.157 58.200 -0.072 0.000 0.826 112 S CB 1.527 64.702 63.200 -0.042 0.000 1.139 112 S HN 0.385 nan 8.310 nan 0.000 0.474 113 I N 1.847 122.397 120.570 -0.034 0.000 2.321 113 I HA 0.381 4.547 4.170 -0.007 0.000 0.291 113 I C -0.107 176.009 176.117 -0.001 0.000 0.998 113 I CA -0.461 60.818 61.300 -0.034 0.000 1.227 113 I CB 1.559 39.532 38.000 -0.045 0.000 1.368 113 I HN 0.657 nan 8.210 nan 0.000 0.466 114 M N 8.625 128.239 119.600 0.023 0.000 2.113 114 M HA 0.580 5.055 4.480 -0.007 0.000 0.352 114 M C -0.924 175.421 176.300 0.076 0.000 1.170 114 M CA -0.488 54.861 55.300 0.083 0.000 1.053 114 M CB 0.917 33.624 32.600 0.179 0.000 1.601 114 M HN 0.599 nan 8.290 nan 0.000 0.459 115 I N 1.270 121.876 120.570 0.060 0.000 2.693 115 I HA 0.573 4.739 4.170 -0.007 0.000 0.303 115 I C -0.685 175.471 176.117 0.066 0.000 1.025 115 I CA -1.151 60.181 61.300 0.054 0.000 1.086 115 I CB 1.699 39.715 38.000 0.026 0.000 1.268 115 I HN 0.660 nan 8.210 nan 0.000 0.440 116 K N 3.360 123.802 120.400 0.070 0.000 2.401 116 K HA 0.155 4.471 4.320 -0.007 0.000 0.278 116 K C -0.289 176.337 176.600 0.043 0.000 1.018 116 K CA -0.176 56.147 56.287 0.060 0.000 0.981 116 K CB 0.579 33.117 32.500 0.063 0.000 0.933 116 K HN 0.570 nan 8.250 nan 0.000 0.477 117 K N 1.864 122.286 120.400 0.037 0.000 2.524 117 K HA -0.041 4.275 4.320 -0.007 0.000 0.279 117 K C 0.824 177.439 176.600 0.025 0.000 0.993 117 K CA 1.190 57.494 56.287 0.028 0.000 1.030 117 K CB 0.346 32.861 32.500 0.025 0.000 0.891 117 K HN 0.945 nan 8.250 nan 0.000 0.488 118 G N 1.989 110.801 108.800 0.020 0.000 2.194 118 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.236 118 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.236 118 G C 0.178 175.088 174.900 0.016 0.000 0.987 118 G CA 0.005 45.115 45.100 0.017 0.000 0.635 118 G HN 0.583 nan 8.290 nan 0.000 0.520 119 T N 3.839 118.404 114.554 0.018 0.000 2.853 119 T HA 0.447 4.793 4.350 -0.007 0.000 0.298 119 T C -1.680 173.023 174.700 0.005 0.000 0.978 119 T CA 0.119 62.228 62.100 0.015 0.000 1.152 119 T CB 1.542 70.421 68.868 0.019 0.000 0.914 119 T HN 0.191 nan 8.240 nan 0.000 0.539 120 P HA 0.309 nan 4.420 nan 0.000 0.230 120 P C -0.874 176.416 177.300 -0.017 0.000 1.791 120 P CA -0.101 62.996 63.100 -0.005 0.000 1.020 120 P CB -0.270 31.428 31.700 -0.003 0.000 1.977 121 I N 1.361 121.918 120.570 -0.022 0.000 2.569 121 I HA 0.223 4.389 4.170 -0.007 0.000 0.290 121 I C 0.878 176.977 176.117 -0.030 0.000 1.088 121 I CA -0.574 60.702 61.300 -0.039 0.000 1.047 121 I CB 2.516 40.480 38.000 -0.061 0.000 1.237 121 I HN 0.078 nan 8.210 nan 0.000 0.421 122 E N 2.758 122.939 120.200 -0.031 0.000 2.572 122 E HA 0.146 4.492 4.350 -0.007 0.000 0.220 122 E C -0.043 176.545 176.600 -0.020 0.000 0.945 122 E CA 0.050 56.438 56.400 -0.021 0.000 1.070 122 E CB 1.112 30.803 29.700 -0.014 0.000 1.090 122 E HN 0.696 nan 8.360 nan 0.000 0.506 123 S N -1.268 114.413 115.700 -0.031 0.000 2.611 123 S HA 0.570 5.036 4.470 -0.007 0.000 0.268 123 S C 0.529 175.111 174.600 -0.029 0.000 1.156 123 S CA -0.367 57.825 58.200 -0.014 0.000 0.817 123 S CB 1.201 64.400 63.200 -0.002 0.000 1.122 123 S HN -0.031 nan 8.310 nan 0.000 0.466 124 A N 0.503 123.342 122.820 0.031 0.000 1.930 124 A HA 0.028 4.344 4.320 -0.007 0.000 0.217 124 A C 1.910 179.498 177.584 0.007 0.000 1.175 124 A CA 1.704 53.774 52.037 0.055 0.000 0.627 124 A CB -1.078 18.106 19.000 0.307 0.000 0.815 124 A HN 0.940 nan 8.150 nan 0.000 0.443 125 E N -0.011 120.198 120.200 0.014 0.000 2.058 125 E HA -0.259 4.087 4.350 -0.007 0.000 0.194 125 E C 1.312 177.882 176.600 -0.049 0.000 0.997 125 E CA 1.445 57.835 56.400 -0.017 0.000 0.801 125 E CB -0.147 29.541 29.700 -0.021 0.000 0.746 125 E HN 0.520 nan 8.360 nan 0.000 0.450 126 D N 0.605 120.970 120.400 -0.059 0.000 2.106 126 D HA -0.204 4.432 4.640 -0.007 0.000 0.191 126 D C 2.103 178.324 176.300 -0.132 0.000 0.997 126 D CA 0.984 54.938 54.000 -0.077 0.000 0.834 126 D CB -0.374 40.384 40.800 -0.070 0.000 0.956 126 D HN 0.242 nan 8.370 nan 0.000 0.448 127 L N 0.795 121.882 121.223 -0.228 0.000 2.042 127 L HA -0.193 4.143 4.340 -0.007 0.000 0.210 127 L C 2.510 179.163 176.870 -0.361 0.000 1.076 127 L CA 1.526 56.095 54.840 -0.452 0.000 0.749 127 L CB -0.523 41.002 42.059 -0.890 0.000 0.893 127 L HN 0.108 nan 8.230 nan 0.000 0.432 128 S N -0.851 114.725 115.700 -0.208 0.000 2.447 128 S HA -0.161 4.305 4.470 -0.007 0.000 0.233 128 S C 1.711 176.300 174.600 -0.018 0.000 1.006 128 S CA 0.737 58.911 58.200 -0.043 0.000 0.957 128 S CB -0.204 63.019 63.200 0.038 0.000 0.773 128 S HN 0.366 nan 8.310 nan 0.000 0.507 129 K N 0.851 121.225 120.400 -0.044 0.000 2.417 129 K HA 0.173 4.489 4.320 -0.007 0.000 0.196 129 K C 0.192 176.777 176.600 -0.025 0.000 1.023 129 K CA -0.042 56.231 56.287 -0.023 0.000 1.122 129 K CB 0.282 32.768 32.500 -0.024 0.000 0.850 129 K HN 0.716 nan 8.250 nan 0.000 0.521 130 Q N -2.125 117.650 119.800 -0.042 0.000 2.565 130 Q HA 0.271 4.607 4.340 -0.007 0.000 0.294 130 Q C 0.126 176.094 176.000 -0.054 0.000 1.005 130 Q CA -0.869 54.914 55.803 -0.033 0.000 0.771 130 Q CB 1.225 29.945 28.738 -0.030 0.000 1.486 130 Q HN -0.035 nan 8.270 nan 0.000 0.422 131 T N -4.232 110.309 114.554 -0.022 0.000 3.080 131 T HA 0.146 4.492 4.350 -0.007 0.000 0.280 131 T C 1.043 175.768 174.700 0.042 0.000 0.926 131 T CA 0.485 62.579 62.100 -0.009 0.000 0.883 131 T CB 0.061 68.971 68.868 0.069 0.000 1.194 131 T HN 0.583 nan 8.240 nan 0.000 0.541 132 E N 2.234 122.453 120.200 0.032 0.000 2.049 132 E HA -0.046 4.300 4.350 -0.007 0.000 0.198 132 E C 0.229 176.865 176.600 0.059 0.000 1.007 132 E CA 1.118 57.542 56.400 0.041 0.000 0.809 132 E CB -0.492 29.224 29.700 0.026 0.000 0.749 132 E HN 0.722 nan 8.360 nan 0.000 0.450 133 I N 1.605 122.208 120.570 0.056 0.000 2.301 133 I HA 0.241 4.407 4.170 -0.007 0.000 0.292 133 I C 0.181 176.381 176.117 0.139 0.000 1.046 133 I CA -0.588 60.762 61.300 0.083 0.000 1.282 133 I CB 1.021 39.048 38.000 0.045 0.000 1.409 133 I HN 0.163 nan 8.210 nan 0.000 0.484 134 A N 7.368 130.292 122.820 0.174 0.000 2.366 134 A HA 0.590 4.906 4.320 -0.007 0.000 0.249 134 A C -0.758 176.912 177.584 0.143 0.000 1.084 134 A CA 0.087 52.250 52.037 0.211 0.000 0.794 134 A CB 0.310 19.476 19.000 0.277 0.000 1.034 134 A HN 0.731 nan 8.150 nan 0.000 0.491 135 Y N -2.197 118.103 120.300 -0.000 0.000 2.521 135 Y HA 0.698 5.247 4.550 -0.003 0.000 0.332 135 Y C -0.042 175.780 175.900 -0.131 0.000 1.121 135 Y CA -0.422 57.500 58.100 -0.296 0.000 1.037 135 Y CB 0.712 39.020 38.460 -0.253 0.000 1.330 135 Y HN 1.091 nan 8.280 nan 0.000 0.452 136 G N 0.420 109.169 108.800 -0.085 0.000 2.782 136 G HA2 0.676 4.632 3.960 -0.007 0.000 0.304 136 G HA3 0.676 4.632 3.960 -0.007 0.000 0.304 136 G C -1.256 173.744 174.900 0.167 0.000 1.315 136 G CA -0.440 44.628 45.100 -0.053 0.000 0.791 136 G HN 1.161 nan 8.290 nan 0.000 0.519 137 T N -2.316 112.406 114.554 0.281 0.000 2.838 137 T HA 0.685 5.031 4.350 -0.007 0.000 0.292 137 T C 0.114 175.185 174.700 0.619 0.000 1.113 137 T CA -0.772 61.562 62.100 0.390 0.000 1.008 137 T CB 1.102 70.201 68.868 0.385 0.000 1.259 137 T HN 0.518 nan 8.240 nan 0.000 0.520 138 L N 1.965 123.495 121.223 0.511 0.000 2.529 138 L HA 0.085 4.421 4.340 -0.007 0.000 0.287 138 L C 1.427 178.539 176.870 0.403 0.000 1.241 138 L CA 0.138 55.238 54.840 0.433 0.000 0.857 138 L CB 0.305 42.550 42.059 0.309 0.000 1.113 138 L HN 0.968 nan 8.230 nan 0.000 0.504 139 D N -0.642 119.936 120.400 0.297 0.000 2.363 139 D HA -0.030 4.606 4.640 -0.007 0.000 0.226 139 D C 0.212 176.544 176.300 0.053 0.000 1.020 139 D CA 0.294 54.367 54.000 0.122 0.000 0.892 139 D CB 0.162 41.020 40.800 0.095 0.000 0.900 139 D HN 0.430 nan 8.370 nan 0.000 0.531 140 S N -2.769 113.008 115.700 0.127 0.000 2.565 140 S HA 0.722 5.187 4.470 -0.007 0.000 0.269 140 S C -0.038 174.648 174.600 0.144 0.000 1.153 140 S CA -0.434 57.833 58.200 0.110 0.000 0.835 140 S CB 1.871 65.135 63.200 0.106 0.000 1.122 140 S HN 0.896 nan 8.310 nan 0.000 0.462 141 G N 0.822 109.695 108.800 0.121 0.000 2.353 141 G HA2 0.234 4.189 3.960 -0.007 0.000 0.615 141 G HA3 0.234 4.189 3.960 -0.007 0.000 0.615 141 G C 0.465 175.401 174.900 0.059 0.000 1.280 141 G CA 0.419 45.571 45.100 0.086 0.000 1.000 141 G HN 1.965 nan 8.290 nan 0.000 0.516 142 S N -1.530 114.175 115.700 0.009 0.000 2.428 142 S HA -0.013 4.453 4.470 -0.007 0.000 0.230 142 S C 2.131 176.756 174.600 0.041 0.000 1.014 142 S CA 2.385 60.596 58.200 0.019 0.000 0.957 142 S CB -0.288 62.901 63.200 -0.018 0.000 0.784 142 S HN 0.969 nan 8.310 nan 0.000 0.499 143 T N 2.275 116.858 114.554 0.047 0.000 2.737 143 T HA -0.007 4.339 4.350 -0.007 0.000 0.265 143 T C 1.750 176.639 174.700 0.315 0.000 1.038 143 T CA 1.557 63.733 62.100 0.125 0.000 1.144 143 T CB -0.281 68.652 68.868 0.107 0.000 0.866 143 T HN 0.555 nan 8.240 nan 0.000 0.434 144 K N 0.829 121.388 120.400 0.266 0.000 2.032 144 K HA -0.145 4.171 4.320 -0.007 0.000 0.209 144 K C 2.260 178.908 176.600 0.079 0.000 1.048 144 K CA 1.279 57.742 56.287 0.294 0.000 0.927 144 K CB 0.024 32.656 32.500 0.219 0.000 0.712 144 K HN 0.128 nan 8.250 nan 0.000 0.441 145 E N 0.199 120.410 120.200 0.019 0.000 2.118 145 E HA -0.211 4.135 4.350 -0.007 0.000 0.195 145 E C 1.783 178.318 176.600 -0.110 0.000 0.992 145 E CA 0.982 57.330 56.400 -0.087 0.000 0.804 145 E CB -0.366 29.320 29.700 -0.022 0.000 0.741 145 E HN 0.381 nan 8.360 nan 0.000 0.458 146 F N 0.771 120.616 119.950 -0.175 0.000 2.069 146 F HA -0.243 4.281 4.527 -0.005 0.000 0.298 146 F C 2.055 177.650 175.800 -0.342 0.000 1.113 146 F CA 1.459 59.287 58.000 -0.288 0.000 1.214 146 F CB -0.414 38.343 39.000 -0.405 0.000 0.978 146 F HN -0.107 nan 8.300 nan 0.000 0.474 147 F N 0.556 120.421 119.950 -0.141 0.000 2.186 147 F HA -0.069 4.452 4.527 -0.009 0.000 0.299 147 F C 2.713 178.139 175.800 -0.622 0.000 1.090 147 F CA 1.690 59.577 58.000 -0.188 0.000 1.307 147 F CB -0.808 38.333 39.000 0.235 0.000 1.019 147 F HN -0.093 nan 8.300 nan 0.000 0.489 148 R N 0.664 120.598 120.500 -0.943 0.000 2.096 148 R HA -0.103 4.232 4.340 -0.007 0.000 0.235 148 R C 1.985 177.878 176.300 -0.677 0.000 1.127 148 R CA 1.404 56.581 56.100 -1.539 0.000 0.968 148 R CB -0.103 29.443 30.300 -1.257 0.000 0.861 148 R HN 0.198 nan 8.270 nan 0.000 0.440 149 R N -0.262 119.966 120.500 -0.455 0.000 2.280 149 R HA 0.126 4.462 4.340 -0.007 0.000 0.195 149 R C 0.521 176.657 176.300 -0.274 0.000 0.935 149 R CA -0.022 55.904 56.100 -0.290 0.000 1.033 149 R CB 0.417 30.579 30.300 -0.231 0.000 0.964 149 R HN -0.018 nan 8.270 nan 0.000 0.489 150 S N 0.872 116.351 115.700 -0.368 0.000 2.549 150 S HA 0.074 4.540 4.470 -0.007 0.000 0.279 150 S C 0.826 175.352 174.600 -0.124 0.000 1.321 150 S CA -0.183 57.809 58.200 -0.347 0.000 1.054 150 S CB 0.618 63.497 63.200 -0.535 0.000 0.899 150 S HN 0.067 nan 8.310 nan 0.000 0.497 151 K N 3.603 123.948 120.400 -0.092 0.000 2.358 151 K HA 0.243 4.559 4.320 -0.007 0.000 0.197 151 K C 0.024 176.608 176.600 -0.026 0.000 1.025 151 K CA 0.018 56.285 56.287 -0.033 0.000 1.104 151 K CB 0.056 32.537 32.500 -0.031 0.000 0.855 151 K HN 0.619 nan 8.250 nan 0.000 0.531 152 I N 1.519 122.069 120.570 -0.034 0.000 2.598 152 I HA -0.081 4.085 4.170 -0.007 0.000 0.284 152 I C 1.724 177.771 176.117 -0.117 0.000 1.140 152 I CA -0.229 61.018 61.300 -0.088 0.000 1.420 152 I CB 1.128 39.070 38.000 -0.097 0.000 1.387 152 I HN 0.035 nan 8.210 nan 0.000 0.553 153 A N 6.511 129.256 122.820 -0.125 0.000 1.873 153 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 153 A C 2.192 179.738 177.584 -0.064 0.000 1.193 153 A CA 1.956 53.951 52.037 -0.069 0.000 0.629 153 A CB -0.752 18.209 19.000 -0.064 0.000 0.826 153 A HN 0.630 nan 8.150 nan 0.000 0.447 154 V N -0.842 118.954 119.914 -0.197 0.000 2.332 154 V HA -0.260 3.856 4.120 -0.007 0.000 0.248 154 V C 2.397 178.572 176.094 0.136 0.000 1.055 154 V CA 2.213 64.443 62.300 -0.117 0.000 1.038 154 V CB -1.038 30.630 31.823 -0.259 0.000 0.651 154 V HN 0.553 nan 8.190 nan 0.000 0.450 155 F N 0.175 120.246 119.950 0.201 0.000 2.206 155 F HA -0.080 4.442 4.527 -0.010 0.000 0.298 155 F C 2.408 178.433 175.800 0.376 0.000 1.090 155 F CA 0.997 59.202 58.000 0.341 0.000 1.323 155 F CB -1.163 37.906 39.000 0.114 0.000 1.028 155 F HN 0.253 nan 8.300 nan 0.000 0.492 156 D N 0.766 121.385 120.400 0.365 0.000 2.123 156 D HA -0.195 4.441 4.640 -0.007 0.000 0.196 156 D C 1.954 178.458 176.300 0.340 0.000 0.992 156 D CA 1.311 55.498 54.000 0.311 0.000 0.833 156 D CB 0.056 40.954 40.800 0.164 0.000 0.954 156 D HN 0.260 nan 8.370 nan 0.000 0.455 157 K N -0.410 120.150 120.400 0.267 0.000 2.057 157 K HA -0.074 4.242 4.320 -0.007 0.000 0.207 157 K C 2.429 179.221 176.600 0.321 0.000 1.049 157 K CA 0.939 57.369 56.287 0.238 0.000 0.931 157 K CB -0.036 32.562 32.500 0.163 0.000 0.714 157 K HN 0.198 nan 8.250 nan 0.000 0.440 158 M N -0.376 119.477 119.600 0.423 0.000 2.159 158 M HA -0.204 4.272 4.480 -0.007 0.000 0.263 158 M C 2.030 178.603 176.300 0.454 0.000 1.063 158 M CA 1.435 57.036 55.300 0.502 0.000 1.110 158 M CB -0.290 32.637 32.600 0.546 0.000 1.374 158 M HN 0.417 nan 8.290 nan 0.000 0.411 159 W N 1.037 122.528 121.300 0.319 0.000 2.379 159 W HA -0.181 4.474 4.660 -0.008 0.000 0.307 159 W C 1.684 178.304 176.519 0.170 0.000 1.200 159 W CA 1.779 59.273 57.345 0.248 0.000 1.297 159 W CB -0.359 29.279 29.460 0.297 0.000 1.140 159 W HN 0.144 nan 8.180 nan 0.000 0.507 160 T N 0.564 115.151 114.554 0.055 0.000 2.720 160 T HA -0.326 4.020 4.350 -0.007 0.000 0.268 160 T C 1.360 175.964 174.700 -0.160 0.000 1.037 160 T CA 2.049 64.081 62.100 -0.112 0.000 1.144 160 T CB -1.055 67.846 68.868 0.055 0.000 0.864 160 T HN 0.378 nan 8.240 nan 0.000 0.444 161 Y N 1.736 121.965 120.300 -0.118 0.000 2.128 161 Y HA -0.194 4.352 4.550 -0.005 0.000 0.284 161 Y C 2.281 177.982 175.900 -0.332 0.000 1.154 161 Y CA 1.488 59.479 58.100 -0.182 0.000 1.149 161 Y CB -0.451 37.934 38.460 -0.125 0.000 0.976 161 Y HN 0.126 nan 8.280 nan 0.000 0.505 162 M N -0.370 118.895 119.600 -0.558 0.000 2.175 162 M HA -0.179 4.297 4.480 -0.007 0.000 0.264 162 M C 2.412 178.308 176.300 -0.673 0.000 1.063 162 M CA 1.596 56.427 55.300 -0.782 0.000 1.119 162 M CB -0.377 31.952 32.600 -0.452 0.000 1.377 162 M HN 0.192 nan 8.290 nan 0.000 0.415 163 R N -0.136 119.958 120.500 -0.677 0.000 2.120 163 R HA -0.074 4.262 4.340 -0.007 0.000 0.234 163 R C 1.525 177.620 176.300 -0.340 0.000 1.123 163 R CA 1.434 57.207 56.100 -0.545 0.000 0.975 163 R CB 0.051 29.864 30.300 -0.813 0.000 0.866 163 R HN 0.289 nan 8.270 nan 0.000 0.446 164 S N -0.594 114.864 115.700 -0.403 0.000 2.540 164 S HA 0.248 4.714 4.470 -0.007 0.000 0.218 164 S C 0.226 174.623 174.600 -0.340 0.000 0.977 164 S CA -0.212 57.809 58.200 -0.297 0.000 0.918 164 S CB 1.141 64.208 63.200 -0.222 0.000 0.806 164 S HN 0.314 nan 8.310 nan 0.000 0.496 165 A N 2.099 124.595 122.820 -0.540 0.000 2.388 165 A HA 0.491 4.807 4.320 -0.007 0.000 0.257 165 A C 0.052 177.463 177.584 -0.288 0.000 1.095 165 A CA -0.125 51.589 52.037 -0.538 0.000 0.791 165 A CB 0.310 18.738 19.000 -0.954 0.000 1.029 165 A HN 0.379 nan 8.150 nan 0.000 0.489 166 E N 2.117 122.209 120.200 -0.181 0.000 2.256 166 E HA 0.456 4.802 4.350 -0.007 0.000 0.268 166 E C -2.315 174.242 176.600 -0.072 0.000 0.877 166 E CA -1.622 54.713 56.400 -0.108 0.000 0.757 166 E CB 1.361 31.014 29.700 -0.078 0.000 1.183 166 E HN 0.702 nan 8.360 nan 0.000 0.418 167 P HA 0.037 nan 4.420 nan 0.000 0.273 167 P C -0.172 177.077 177.300 -0.086 0.000 1.250 167 P CA -0.555 62.508 63.100 -0.062 0.000 0.793 167 P CB 0.639 32.309 31.700 -0.050 0.000 1.011 168 S N -0.396 115.268 115.700 -0.060 0.000 2.563 168 S HA 0.019 4.485 4.470 -0.007 0.000 0.294 168 S C 1.137 175.676 174.600 -0.101 0.000 1.279 168 S CA -0.255 57.915 58.200 -0.051 0.000 1.069 168 S CB -0.220 63.018 63.200 0.063 0.000 0.828 168 S HN 0.348 nan 8.310 nan 0.000 0.497 169 V N 3.596 123.358 119.914 -0.254 0.000 3.649 169 V HA 0.412 4.528 4.120 -0.007 0.000 0.275 169 V C 0.156 176.132 176.094 -0.197 0.000 1.281 169 V CA -0.122 62.064 62.300 -0.190 0.000 1.143 169 V CB -1.210 30.432 31.823 -0.301 0.000 0.892 169 V HN 0.623 nan 8.190 nan 0.000 0.441 170 F N 1.847 121.855 119.950 0.097 0.000 2.384 170 F HA 0.654 5.177 4.527 -0.007 0.000 0.338 170 F C 0.361 176.223 175.800 0.103 0.000 1.103 170 F CA -0.682 57.401 58.000 0.138 0.000 1.157 170 F CB 1.443 40.507 39.000 0.106 0.000 1.167 170 F HN 0.051 nan 8.300 nan 0.000 0.529 171 V N 0.913 121.031 119.914 0.340 0.000 2.864 171 V HA 0.578 4.694 4.120 -0.007 0.000 0.314 171 V C 0.448 176.657 176.094 0.191 0.000 1.073 171 V CA -1.165 61.240 62.300 0.175 0.000 0.956 171 V CB 2.050 33.906 31.823 0.055 0.000 1.023 171 V HN 0.800 nan 8.190 nan 0.000 0.435 172 R N 1.465 122.037 120.500 0.119 0.000 2.161 172 R HA 0.202 4.538 4.340 -0.007 0.000 0.213 172 R C 0.619 176.999 176.300 0.133 0.000 1.055 172 R CA 1.115 57.286 56.100 0.118 0.000 0.996 172 R CB -0.151 30.195 30.300 0.077 0.000 0.901 172 R HN 0.937 nan 8.270 nan 0.000 0.456 173 T N -4.133 110.492 114.554 0.119 0.000 2.864 173 T HA 0.231 4.577 4.350 -0.007 0.000 0.299 173 T C 0.781 175.564 174.700 0.138 0.000 1.166 173 T CA -0.821 61.360 62.100 0.134 0.000 1.007 173 T CB 2.092 71.016 68.868 0.092 0.000 1.219 173 T HN -0.185 nan 8.240 nan 0.000 0.506 174 T N 1.342 116.010 114.554 0.190 0.000 2.684 174 T HA -0.087 4.259 4.350 -0.007 0.000 0.267 174 T C 2.402 177.160 174.700 0.098 0.000 1.036 174 T CA 1.871 64.101 62.100 0.217 0.000 1.148 174 T CB -0.879 68.145 68.868 0.260 0.000 0.863 174 T HN 0.871 nan 8.240 nan 0.000 0.436 175 A N 1.266 124.135 122.820 0.082 0.000 1.940 175 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 175 A C 2.226 179.800 177.584 -0.017 0.000 1.176 175 A CA 2.044 54.106 52.037 0.042 0.000 0.631 175 A CB -0.636 18.393 19.000 0.048 0.000 0.814 175 A HN 0.636 nan 8.150 nan 0.000 0.446 176 E N -0.690 119.491 120.200 -0.033 0.000 2.072 176 E HA -0.102 4.244 4.350 -0.007 0.000 0.191 176 E C 2.097 178.582 176.600 -0.192 0.000 0.985 176 E CA 0.953 57.306 56.400 -0.080 0.000 0.801 176 E CB -0.382 29.291 29.700 -0.045 0.000 0.750 176 E HN 0.527 nan 8.360 nan 0.000 0.452 177 G N 0.593 109.190 108.800 -0.337 0.000 2.404 177 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.215 177 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.215 177 G C 1.660 176.288 174.900 -0.453 0.000 1.174 177 G CA 0.892 45.518 45.100 -0.790 0.000 0.780 177 G HN 0.216 nan 8.290 nan 0.000 0.537 178 V N 1.633 121.410 119.914 -0.229 0.000 2.287 178 V HA -0.159 3.957 4.120 -0.007 0.000 0.248 178 V C 3.329 179.409 176.094 -0.024 0.000 1.053 178 V CA 2.129 64.412 62.300 -0.028 0.000 1.027 178 V CB -0.891 30.957 31.823 0.043 0.000 0.646 178 V HN 0.470 nan 8.190 nan 0.000 0.447 179 A N -0.366 122.423 122.820 -0.052 0.000 1.969 179 A HA -0.217 4.099 4.320 -0.007 0.000 0.218 179 A C 2.409 179.956 177.584 -0.061 0.000 1.169 179 A CA 1.815 53.827 52.037 -0.041 0.000 0.635 179 A CB -0.541 18.434 19.000 -0.042 0.000 0.810 179 A HN 0.480 nan 8.150 nan 0.000 0.445 180 R N -0.374 120.052 120.500 -0.122 0.000 2.092 180 R HA -0.078 4.258 4.340 -0.007 0.000 0.231 180 R C 1.903 178.185 176.300 -0.031 0.000 1.119 180 R CA 1.580 57.567 56.100 -0.188 0.000 0.970 180 R CB -0.344 29.666 30.300 -0.483 0.000 0.864 180 R HN 0.312 nan 8.270 nan 0.000 0.440 181 V N 0.941 120.921 119.914 0.110 0.000 2.295 181 V HA -0.251 3.865 4.120 -0.007 0.000 0.246 181 V C 2.345 178.503 176.094 0.107 0.000 1.049 181 V CA 1.986 64.415 62.300 0.215 0.000 1.024 181 V CB -0.468 31.482 31.823 0.210 0.000 0.648 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N -0.393 120.142 120.500 0.057 0.000 2.148 182 R HA -0.056 4.280 4.340 -0.007 0.000 0.223 182 R C 1.996 178.312 176.300 0.026 0.000 1.088 182 R CA 0.664 56.787 56.100 0.038 0.000 0.985 182 R CB -0.094 30.219 30.300 0.023 0.000 0.880 182 R HN 0.265 nan 8.270 nan 0.000 0.451 183 K N -0.380 120.027 120.400 0.012 0.000 2.393 183 K HA 0.164 4.480 4.320 -0.007 0.000 0.193 183 K C 0.912 177.516 176.600 0.007 0.000 1.026 183 K CA 0.485 56.772 56.287 -0.000 0.000 1.064 183 K CB 0.801 33.287 32.500 -0.024 0.000 0.833 183 K HN -0.078 nan 8.250 nan 0.000 0.521 184 S N 0.765 116.484 115.700 0.031 0.000 2.597 184 S HA 0.101 4.567 4.470 -0.007 0.000 0.224 184 S C -0.085 174.550 174.600 0.058 0.000 0.955 184 S CA -0.232 57.996 58.200 0.047 0.000 0.933 184 S CB 0.030 63.281 63.200 0.086 0.000 0.788 184 S HN 0.217 nan 8.310 nan 0.000 0.488 185 K N 0.591 121.019 120.400 0.047 0.000 3.016 185 K HA -0.230 4.086 4.320 -0.007 0.000 0.262 185 K C 0.807 177.437 176.600 0.049 0.000 1.043 185 K CA 0.371 56.683 56.287 0.040 0.000 0.761 185 K CB -2.324 30.194 32.500 0.030 0.000 1.230 185 K HN 0.637 nan 8.250 nan 0.000 0.485 186 G N 0.006 108.845 108.800 0.065 0.000 2.157 186 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.239 186 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.239 186 G C 0.432 175.379 174.900 0.077 0.000 0.982 186 G CA 0.417 45.556 45.100 0.064 0.000 0.650 186 G HN 0.228 nan 8.290 nan 0.000 0.527 187 K N -0.730 119.732 120.400 0.102 0.000 2.397 187 K HA 0.311 4.627 4.320 -0.007 0.000 0.202 187 K C -0.341 176.381 176.600 0.203 0.000 1.022 187 K CA -0.220 56.137 56.287 0.117 0.000 1.141 187 K CB 0.684 33.238 32.500 0.091 0.000 0.857 187 K HN 0.533 nan 8.250 nan 0.000 0.514 188 Y N 0.430 120.766 120.300 0.059 0.000 2.396 188 Y HA 0.474 5.021 4.550 -0.005 0.000 0.332 188 Y C -1.442 174.524 175.900 0.109 0.000 1.034 188 Y CA -1.173 56.977 58.100 0.084 0.000 1.057 188 Y CB 1.520 40.014 38.460 0.055 0.000 1.220 188 Y HN 0.015 nan 8.280 nan 0.000 0.440 189 A N 4.837 127.445 122.820 -0.354 0.000 2.337 189 A HA 0.682 4.998 4.320 -0.007 0.000 0.331 189 A C -2.403 174.921 177.584 -0.434 0.000 1.137 189 A CA -0.569 51.319 52.037 -0.249 0.000 0.807 189 A CB 0.941 19.862 19.000 -0.131 0.000 1.250 189 A HN 0.698 nan 8.150 nan 0.000 0.468 190 Y N 1.432 121.580 120.300 -0.254 0.000 2.350 190 Y HA 0.601 5.146 4.550 -0.007 0.000 0.338 190 Y C -1.222 174.668 175.900 -0.016 0.000 0.961 190 Y CA -1.263 56.760 58.100 -0.129 0.000 1.100 190 Y CB 1.398 39.917 38.460 0.098 0.000 1.179 190 Y HN 0.554 nan 8.280 nan 0.000 0.454 191 L N 8.146 129.149 121.223 -0.367 0.000 2.257 191 L HA 0.614 4.950 4.340 -0.007 0.000 0.290 191 L C -0.689 175.883 176.870 -0.497 0.000 1.044 191 L CA -0.454 54.216 54.840 -0.284 0.000 0.810 191 L CB 0.697 42.718 42.059 -0.063 0.000 1.193 191 L HN 0.701 nan 8.230 nan 0.000 0.425 192 L N -0.005 121.008 121.223 -0.350 0.000 2.720 192 L HA 0.605 4.941 4.340 -0.007 0.000 0.261 192 L C -0.942 175.861 176.870 -0.111 0.000 1.046 192 L CA -1.074 53.597 54.840 -0.281 0.000 0.886 192 L CB 1.882 43.735 42.059 -0.343 0.000 1.493 192 L HN 0.334 nan 8.230 nan 0.000 0.407 193 E N 0.667 120.838 120.200 -0.047 0.000 2.392 193 E HA 0.083 4.429 4.350 -0.007 0.000 0.264 193 E C 0.877 177.492 176.600 0.024 0.000 1.024 193 E CA 0.492 56.872 56.400 -0.034 0.000 0.903 193 E CB 1.314 31.021 29.700 0.012 0.000 0.963 193 E HN 0.761 nan 8.360 nan 0.000 0.432 194 S N 1.579 117.267 115.700 -0.020 0.000 2.383 194 S HA -0.249 4.217 4.470 -0.007 0.000 0.229 194 S C 1.922 176.601 174.600 0.131 0.000 1.030 194 S CA 1.844 60.059 58.200 0.026 0.000 1.002 194 S CB -0.760 62.422 63.200 -0.030 0.000 0.829 194 S HN 0.714 nan 8.310 nan 0.000 0.467 195 T N -0.470 114.173 114.554 0.147 0.000 2.867 195 T HA -0.002 4.344 4.350 -0.007 0.000 0.268 195 T C 1.677 176.728 174.700 0.584 0.000 1.057 195 T CA 1.362 63.668 62.100 0.343 0.000 1.136 195 T CB -0.505 68.529 68.868 0.278 0.000 0.874 195 T HN 0.330 nan 8.240 nan 0.000 0.466 196 M N 2.208 122.057 119.600 0.415 0.000 2.200 196 M HA 0.138 4.614 4.480 -0.007 0.000 0.265 196 M C 1.947 178.435 176.300 0.313 0.000 1.066 196 M CA 1.101 56.623 55.300 0.370 0.000 1.127 196 M CB -1.056 31.728 32.600 0.306 0.000 1.379 196 M HN 0.132 nan 8.290 nan 0.000 0.420 197 N N 0.498 119.344 118.700 0.244 0.000 2.069 197 N HA -0.183 4.553 4.740 -0.007 0.000 0.191 197 N C 1.538 177.174 175.510 0.210 0.000 1.031 197 N CA 1.883 55.047 53.050 0.190 0.000 0.852 197 N CB -0.158 38.406 38.487 0.128 0.000 1.018 197 N HN 0.568 nan 8.380 nan 0.000 0.423 198 E N -1.213 119.163 120.200 0.293 0.000 2.077 198 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 198 E C 1.706 178.496 176.600 0.317 0.000 0.989 198 E CA 0.947 57.560 56.400 0.355 0.000 0.800 198 E CB -0.243 29.743 29.700 0.476 0.000 0.746 198 E HN 0.466 nan 8.360 nan 0.000 0.452 199 Y N 1.423 121.775 120.300 0.086 0.000 2.114 199 Y HA -0.227 4.319 4.550 -0.007 0.000 0.284 199 Y C 1.939 177.737 175.900 -0.171 0.000 1.143 199 Y CA 1.310 59.165 58.100 -0.408 0.000 1.135 199 Y CB -0.141 37.831 38.460 -0.814 0.000 0.980 199 Y HN -0.037 nan 8.280 nan 0.000 0.499 200 I N 0.963 121.421 120.570 -0.186 0.000 2.264 200 I HA -0.287 3.879 4.170 -0.007 0.000 0.248 200 I C 2.394 178.427 176.117 -0.139 0.000 1.111 200 I CA 1.761 62.939 61.300 -0.204 0.000 1.382 200 I CB -1.397 36.620 38.000 0.029 0.000 1.060 200 I HN 0.440 nan 8.210 nan 0.000 0.418 201 E N 0.570 120.750 120.200 -0.034 0.000 2.209 201 E HA -0.220 4.126 4.350 -0.007 0.000 0.196 201 E C 1.315 177.909 176.600 -0.011 0.000 0.993 201 E CA 0.889 57.298 56.400 0.015 0.000 0.819 201 E CB 0.245 29.997 29.700 0.088 0.000 0.745 201 E HN 0.437 nan 8.360 nan 0.000 0.477 202 Q N 0.348 120.103 119.800 -0.076 0.000 2.222 202 Q HA 0.117 4.453 4.340 -0.007 0.000 0.206 202 Q C -0.315 175.585 176.000 -0.166 0.000 0.877 202 Q CA 0.189 55.951 55.803 -0.067 0.000 0.958 202 Q CB 0.596 29.339 28.738 0.010 0.000 1.075 202 Q HN 0.056 nan 8.270 nan 0.000 0.483 203 R N 0.762 121.130 120.500 -0.219 0.000 2.532 203 R HA 0.387 4.723 4.340 -0.007 0.000 0.295 203 R C 0.119 176.360 176.300 -0.099 0.000 0.968 203 R CA -0.639 55.338 56.100 -0.204 0.000 0.916 203 R CB 1.468 31.582 30.300 -0.309 0.000 1.124 203 R HN -0.031 nan 8.270 nan 0.000 0.463 204 K N 2.853 123.213 120.400 -0.066 0.000 2.485 204 K HA 0.032 4.348 4.320 -0.007 0.000 0.277 204 K C -1.507 175.075 176.600 -0.029 0.000 0.990 204 K CA -0.862 55.405 56.287 -0.034 0.000 0.994 204 K CB 0.450 32.938 32.500 -0.020 0.000 0.906 204 K HN 0.303 nan 8.250 nan 0.000 0.488 205 P HA 0.143 nan 4.420 nan 0.000 0.244 205 P C -0.778 176.519 177.300 -0.005 0.000 1.632 205 P CA -0.182 62.914 63.100 -0.007 0.000 0.944 205 P CB -0.481 31.218 31.700 -0.000 0.000 1.569 206 c N 0.677 119.271 118.600 -0.011 0.000 4.235 206 c HA -0.121 4.445 4.570 -0.007 0.000 0.301 206 c C 1.027 175.122 174.090 0.009 0.000 1.409 206 c CA 0.973 57.300 56.329 -0.003 0.000 2.024 206 c CB -3.118 39.393 42.510 0.002 0.000 1.286 206 c HN 0.522 nan 8.230 nan 0.000 0.746 207 D N -0.655 119.752 120.400 0.011 0.000 2.469 207 D HA 0.185 4.821 4.640 -0.007 0.000 0.215 207 D C 0.556 176.874 176.300 0.031 0.000 1.154 207 D CA 0.725 54.737 54.000 0.020 0.000 0.832 207 D CB 0.010 40.822 40.800 0.019 0.000 1.008 207 D HN 0.695 nan 8.370 nan 0.000 0.506 208 T N -1.710 112.864 114.554 0.033 0.000 2.940 208 T HA 0.766 5.112 4.350 -0.007 0.000 0.288 208 T C 0.127 174.856 174.700 0.048 0.000 1.045 208 T CA -0.957 61.172 62.100 0.049 0.000 1.018 208 T CB 2.158 71.064 68.868 0.064 0.000 1.151 208 T HN 0.237 nan 8.240 nan 0.000 0.529 209 M N -0.643 118.991 119.600 0.055 0.000 2.534 209 M HA 0.576 5.052 4.480 -0.007 0.000 0.280 209 M C -1.302 175.033 176.300 0.058 0.000 1.217 209 M CA -1.122 54.211 55.300 0.055 0.000 0.893 209 M CB 2.227 34.852 32.600 0.043 0.000 1.730 209 M HN 0.668 nan 8.290 nan 0.000 0.483 210 K N 2.263 122.700 120.400 0.063 0.000 2.322 210 K HA 0.588 4.904 4.320 -0.007 0.000 0.283 210 K C -1.043 175.578 176.600 0.034 0.000 1.042 210 K CA -0.555 55.764 56.287 0.053 0.000 0.958 210 K CB 0.872 33.411 32.500 0.066 0.000 0.984 210 K HN 0.654 nan 8.250 nan 0.000 0.473 211 V N 1.085 121.011 119.914 0.019 0.000 2.769 211 V HA 0.887 5.003 4.120 -0.007 0.000 0.312 211 V C 0.261 176.356 176.094 0.001 0.000 1.061 211 V CA -0.113 62.193 62.300 0.009 0.000 0.931 211 V CB 0.725 32.549 31.823 0.001 0.000 1.010 211 V HN 1.092 nan 8.190 nan 0.000 0.433 212 G N 2.032 110.833 108.800 0.001 0.000 2.782 212 G HA2 0.320 4.276 3.960 -0.007 0.000 0.228 212 G HA3 0.320 4.276 3.960 -0.007 0.000 0.228 212 G C 0.223 175.123 174.900 -0.001 0.000 1.372 212 G CA -0.068 45.032 45.100 0.000 0.000 0.862 212 G HN 2.040 nan 8.290 nan 0.000 0.547 213 G N -0.489 108.312 108.800 0.001 0.000 2.616 213 G HA2 0.495 4.450 3.960 -0.007 0.000 0.268 213 G HA3 0.495 4.450 3.960 -0.007 0.000 0.268 213 G C 0.189 175.079 174.900 -0.017 0.000 1.213 213 G CA -0.031 45.066 45.100 -0.006 0.000 0.926 213 G HN 0.850 nan 8.290 nan 0.000 0.523 214 N N -0.745 117.931 118.700 -0.039 0.000 2.508 214 N HA 0.106 4.842 4.740 -0.007 0.000 0.264 214 N C 1.140 176.603 175.510 -0.079 0.000 1.216 214 N CA -0.594 52.408 53.050 -0.080 0.000 0.943 214 N CB 1.514 39.934 38.487 -0.111 0.000 1.113 214 N HN 0.148 nan 8.380 nan 0.000 0.447 215 L N 0.499 121.629 121.223 -0.155 0.000 2.313 215 L HA 0.028 4.363 4.340 -0.007 0.000 0.214 215 L C 0.723 177.460 176.870 -0.221 0.000 1.119 215 L CA 1.254 55.994 54.840 -0.168 0.000 0.809 215 L CB -0.619 41.160 42.059 -0.467 0.000 0.933 215 L HN 0.685 nan 8.230 nan 0.000 0.449 216 D N -3.830 116.367 120.400 -0.338 0.000 2.759 216 D HA 0.384 5.020 4.640 -0.007 0.000 0.321 216 D C -0.898 175.256 176.300 -0.244 0.000 1.267 216 D CA -0.700 53.117 54.000 -0.306 0.000 0.933 216 D CB 1.173 41.631 40.800 -0.570 0.000 1.431 216 D HN -0.263 nan 8.370 nan 0.000 0.504 217 S N -0.891 114.686 115.700 -0.205 0.000 2.672 217 S HA 0.658 5.124 4.470 -0.007 0.000 0.291 217 S C -0.671 173.811 174.600 -0.197 0.000 1.145 217 S CA -0.913 57.176 58.200 -0.185 0.000 1.013 217 S CB 1.294 64.416 63.200 -0.129 0.000 1.017 217 S HN 0.663 nan 8.310 nan 0.000 0.487 218 K N 1.035 121.292 120.400 -0.239 0.000 2.395 218 K HA 0.851 5.167 4.320 -0.007 0.000 0.272 218 K C -0.567 175.844 176.600 -0.315 0.000 0.984 218 K CA -1.226 54.911 56.287 -0.250 0.000 0.816 218 K CB 0.880 33.230 32.500 -0.251 0.000 1.504 218 K HN 0.634 nan 8.250 nan 0.000 0.375 219 G N -0.274 108.318 108.800 -0.345 0.000 2.692 219 G HA2 0.554 4.510 3.960 -0.007 0.000 0.291 219 G HA3 0.554 4.510 3.960 -0.007 0.000 0.291 219 G C -2.000 172.645 174.900 -0.425 0.000 1.423 219 G CA -0.589 44.250 45.100 -0.434 0.000 0.843 219 G HN 0.275 nan 8.290 nan 0.000 0.486 220 Y N -0.197 119.773 120.300 -0.551 0.000 2.334 220 Y HA 0.694 5.241 4.550 -0.005 0.000 0.328 220 Y C 0.923 176.424 175.900 -0.665 0.000 1.130 220 Y CA -0.952 56.753 58.100 -0.657 0.000 1.163 220 Y CB 1.957 39.829 38.460 -0.981 0.000 1.207 220 Y HN 0.709 nan 8.280 nan 0.000 0.471 221 G N 2.416 111.196 108.800 -0.034 0.000 2.533 221 G HA2 0.591 4.547 3.960 -0.007 0.000 0.304 221 G HA3 0.591 4.547 3.960 -0.007 0.000 0.304 221 G C -1.301 173.969 174.900 0.616 0.000 1.263 221 G CA -0.866 44.401 45.100 0.278 0.000 0.964 221 G HN 0.376 nan 8.290 nan 0.000 0.479 222 I N 1.167 122.063 120.570 0.544 0.000 2.441 222 I HA 0.442 4.608 4.170 -0.007 0.000 0.287 222 I C 0.744 176.986 176.117 0.209 0.000 1.049 222 I CA -0.511 60.975 61.300 0.311 0.000 1.381 222 I CB 0.814 38.913 38.000 0.166 0.000 1.409 222 I HN 0.512 nan 8.210 nan 0.000 0.523 223 A N 5.688 128.537 122.820 0.049 0.000 2.350 223 A HA 0.876 5.192 4.320 -0.007 0.000 0.324 223 A C -0.000 177.457 177.584 -0.211 0.000 1.118 223 A CA -0.364 51.542 52.037 -0.218 0.000 0.783 223 A CB 1.287 20.035 19.000 -0.420 0.000 1.236 223 A HN 0.786 nan 8.150 nan 0.000 0.457 224 T N -0.473 113.923 114.554 -0.264 0.000 2.883 224 T HA 0.754 5.100 4.350 -0.007 0.000 0.296 224 T C -3.208 171.343 174.700 -0.249 0.000 1.117 224 T CA -2.082 59.893 62.100 -0.209 0.000 1.006 224 T CB 1.371 70.149 68.868 -0.150 0.000 1.191 224 T HN 0.310 nan 8.240 nan 0.000 0.508 225 P HA 0.196 nan 4.420 nan 0.000 0.268 225 P C -0.316 176.873 177.300 -0.185 0.000 1.205 225 P CA -0.431 62.542 63.100 -0.212 0.000 0.771 225 P CB 0.312 31.912 31.700 -0.167 0.000 0.858 226 K N 2.084 122.367 120.400 -0.194 0.000 2.504 226 K HA 0.095 4.411 4.320 -0.007 0.000 0.278 226 K C 1.315 177.852 176.600 -0.106 0.000 1.025 226 K CA 1.476 57.675 56.287 -0.147 0.000 1.093 226 K CB -0.706 31.709 32.500 -0.142 0.000 0.873 226 K HN 0.855 nan 8.250 nan 0.000 0.483 227 G N 1.976 110.726 108.800 -0.084 0.000 2.176 227 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.253 227 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.253 227 G C 0.167 175.031 174.900 -0.061 0.000 0.979 227 G CA 0.384 45.447 45.100 -0.062 0.000 0.641 227 G HN 0.654 nan 8.290 nan 0.000 0.530 228 S N 0.604 116.257 115.700 -0.078 0.000 2.549 228 S HA 0.429 4.895 4.470 -0.007 0.000 0.286 228 S C 2.008 176.573 174.600 -0.057 0.000 1.314 228 S CA 0.973 59.128 58.200 -0.076 0.000 1.062 228 S CB 0.838 63.977 63.200 -0.101 0.000 0.865 228 S HN 1.560 nan 8.310 nan 0.000 0.498 229 S N 4.877 120.548 115.700 -0.050 0.000 2.442 229 S HA -0.102 4.364 4.470 -0.007 0.000 0.236 229 S C 1.644 176.228 174.600 -0.028 0.000 1.007 229 S CA 0.627 58.808 58.200 -0.032 0.000 0.965 229 S CB -0.431 62.753 63.200 -0.025 0.000 0.773 229 S HN 0.647 nan 8.310 nan 0.000 0.504 230 L N 2.467 123.659 121.223 -0.051 0.000 2.201 230 L HA 0.229 4.565 4.340 -0.007 0.000 0.212 230 L C 2.436 179.294 176.870 -0.019 0.000 1.105 230 L CA 1.223 56.033 54.840 -0.050 0.000 0.775 230 L CB -1.355 40.624 42.059 -0.134 0.000 0.913 230 L HN 0.425 nan 8.230 nan 0.000 0.440 231 G N -0.665 108.117 108.800 -0.031 0.000 2.446 231 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.217 231 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.217 231 G C 1.519 176.425 174.900 0.011 0.000 1.168 231 G CA 0.902 45.991 45.100 -0.018 0.000 0.771 231 G HN 0.532 nan 8.290 nan 0.000 0.551 232 N N 1.102 119.809 118.700 0.012 0.000 2.043 232 N HA -0.142 4.594 4.740 -0.007 0.000 0.193 232 N C 2.563 178.095 175.510 0.037 0.000 1.037 232 N CA 1.600 54.663 53.050 0.023 0.000 0.851 232 N CB -0.246 38.252 38.487 0.018 0.000 1.027 232 N HN 0.246 nan 8.380 nan 0.000 0.422 233 A N 0.941 123.790 122.820 0.049 0.000 1.908 233 A HA -0.076 4.240 4.320 -0.007 0.000 0.218 233 A C 2.509 180.139 177.584 0.077 0.000 1.181 233 A CA 1.414 53.493 52.037 0.070 0.000 0.627 233 A CB -0.874 18.186 19.000 0.100 0.000 0.818 233 A HN 0.250 nan 8.150 nan 0.000 0.445 234 V N 0.767 120.731 119.914 0.085 0.000 2.427 234 V HA -0.244 3.872 4.120 -0.007 0.000 0.248 234 V C 2.442 178.571 176.094 0.059 0.000 1.051 234 V CA 2.315 64.666 62.300 0.086 0.000 1.048 234 V CB -1.023 30.851 31.823 0.085 0.000 0.666 234 V HN 0.782 nan 8.190 nan 0.000 0.456 235 N N 0.337 119.070 118.700 0.056 0.000 2.084 235 N HA -0.136 4.600 4.740 -0.007 0.000 0.190 235 N C 1.669 177.203 175.510 0.039 0.000 1.030 235 N CA 1.642 54.725 53.050 0.056 0.000 0.849 235 N CB -0.287 38.232 38.487 0.053 0.000 1.012 235 N HN 0.442 nan 8.380 nan 0.000 0.423 236 L N -0.292 120.951 121.223 0.033 0.000 2.083 236 L HA -0.059 4.277 4.340 -0.007 0.000 0.209 236 L C 2.454 179.322 176.870 -0.002 0.000 1.083 236 L CA 1.107 55.959 54.840 0.021 0.000 0.752 236 L CB -0.676 41.400 42.059 0.028 0.000 0.899 236 L HN 0.234 nan 8.230 nan 0.000 0.433 237 A N -0.143 122.674 122.820 -0.006 0.000 1.902 237 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 237 A C 2.358 179.879 177.584 -0.105 0.000 1.181 237 A CA 1.776 53.765 52.037 -0.080 0.000 0.623 237 A CB -0.790 18.184 19.000 -0.043 0.000 0.818 237 A HN 0.188 nan 8.150 nan 0.000 0.443 238 V N 0.120 120.018 119.914 -0.026 0.000 2.343 238 V HA -0.247 3.869 4.120 -0.007 0.000 0.247 238 V C 2.561 178.659 176.094 0.007 0.000 1.051 238 V CA 1.900 64.206 62.300 0.011 0.000 1.036 238 V CB -0.713 31.170 31.823 0.100 0.000 0.654 238 V HN 0.569 nan 8.190 nan 0.000 0.451 239 L N -0.226 121.001 121.223 0.006 0.000 2.046 239 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 239 L C 2.573 179.431 176.870 -0.020 0.000 1.077 239 L CA 1.996 56.839 54.840 0.004 0.000 0.747 239 L CB -0.613 41.452 42.059 0.009 0.000 0.896 239 L HN 0.322 nan 8.230 nan 0.000 0.432 240 K N 0.746 121.116 120.400 -0.051 0.000 2.026 240 K HA -0.175 4.141 4.320 -0.007 0.000 0.208 240 K C 2.163 178.704 176.600 -0.098 0.000 1.048 240 K CA 1.287 57.531 56.287 -0.072 0.000 0.929 240 K CB -0.109 32.330 32.500 -0.102 0.000 0.713 240 K HN 0.176 nan 8.250 nan 0.000 0.439 241 L N 1.121 122.249 121.223 -0.158 0.000 2.042 241 L HA -0.228 4.108 4.340 -0.007 0.000 0.210 241 L C 2.442 179.289 176.870 -0.038 0.000 1.076 241 L CA 1.235 55.998 54.840 -0.128 0.000 0.749 241 L CB -0.662 41.309 42.059 -0.147 0.000 0.893 241 L HN 0.345 nan 8.230 nan 0.000 0.432 242 N N 0.343 119.038 118.700 -0.009 0.000 2.084 242 N HA -0.244 4.492 4.740 -0.007 0.000 0.190 242 N C 1.805 177.321 175.510 0.009 0.000 1.030 242 N CA 1.560 54.622 53.050 0.020 0.000 0.849 242 N CB 0.005 38.512 38.487 0.034 0.000 1.012 242 N HN 0.346 nan 8.380 nan 0.000 0.423 243 E N 0.022 120.222 120.200 -0.000 0.000 2.150 243 E HA -0.142 4.204 4.350 -0.007 0.000 0.193 243 E C 1.350 177.952 176.600 0.004 0.000 0.985 243 E CA 0.838 57.240 56.400 0.002 0.000 0.814 243 E CB -0.007 29.693 29.700 0.000 0.000 0.752 243 E HN 0.505 nan 8.360 nan 0.000 0.466 244 Q N -0.904 118.896 119.800 0.001 0.000 2.482 244 Q HA 0.043 4.379 4.340 -0.007 0.000 0.209 244 Q C 1.048 177.056 176.000 0.014 0.000 0.961 244 Q CA 0.461 56.269 55.803 0.009 0.000 0.945 244 Q CB 0.479 29.224 28.738 0.011 0.000 1.012 244 Q HN 0.501 nan 8.270 nan 0.000 0.515 245 G N 0.651 109.460 108.800 0.015 0.000 2.148 245 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.254 245 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.254 245 G C 0.636 175.555 174.900 0.031 0.000 0.981 245 G CA 0.337 45.452 45.100 0.023 0.000 0.670 245 G HN 0.377 nan 8.290 nan 0.000 0.528 246 L N -0.361 120.875 121.223 0.021 0.000 2.240 246 L HA 0.155 4.491 4.340 -0.007 0.000 0.211 246 L C 2.919 179.807 176.870 0.031 0.000 1.106 246 L CA 0.956 55.808 54.840 0.021 0.000 0.793 246 L CB -0.319 41.741 42.059 0.002 0.000 0.927 246 L HN 0.351 nan 8.230 nan 0.000 0.446 247 L N -0.727 120.525 121.223 0.049 0.000 2.093 247 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 247 L C 2.087 179.048 176.870 0.153 0.000 1.085 247 L CA 0.928 55.834 54.840 0.111 0.000 0.755 247 L CB -0.619 41.539 42.059 0.165 0.000 0.904 247 L HN 0.242 nan 8.230 nan 0.000 0.435 248 D N 0.326 120.787 120.400 0.101 0.000 2.144 248 D HA -0.183 4.453 4.640 -0.007 0.000 0.200 248 D C 2.109 178.477 176.300 0.113 0.000 0.978 248 D CA 1.071 55.127 54.000 0.092 0.000 0.833 248 D CB 0.006 40.840 40.800 0.058 0.000 0.961 248 D HN 0.246 nan 8.370 nan 0.000 0.470 249 K N 0.703 121.159 120.400 0.095 0.000 2.057 249 K HA -0.089 4.227 4.320 -0.007 0.000 0.207 249 K C 2.243 178.925 176.600 0.137 0.000 1.049 249 K CA 0.692 57.035 56.287 0.094 0.000 0.931 249 K CB -0.106 32.430 32.500 0.060 0.000 0.714 249 K HN 0.096 nan 8.250 nan 0.000 0.440 250 L N 0.891 122.206 121.223 0.153 0.000 2.083 250 L HA -0.173 4.163 4.340 -0.007 0.000 0.209 250 L C 2.743 179.929 176.870 0.526 0.000 1.083 250 L CA 1.309 56.298 54.840 0.249 0.000 0.752 250 L CB -0.434 41.590 42.059 -0.058 0.000 0.899 250 L HN 0.261 nan 8.230 nan 0.000 0.433 251 K N 0.227 120.888 120.400 0.435 0.000 2.025 251 K HA -0.157 4.159 4.320 -0.007 0.000 0.207 251 K C 1.948 178.724 176.600 0.294 0.000 1.049 251 K CA 1.240 57.665 56.287 0.229 0.000 0.933 251 K CB 0.047 32.442 32.500 -0.176 0.000 0.714 251 K HN 0.277 nan 8.250 nan 0.000 0.438 252 N N 1.496 120.361 118.700 0.275 0.000 2.104 252 N HA -0.209 4.527 4.740 -0.007 0.000 0.190 252 N C 1.659 177.324 175.510 0.258 0.000 1.024 252 N CA 1.181 54.435 53.050 0.339 0.000 0.853 252 N CB -0.181 38.449 38.487 0.239 0.000 1.008 252 N HN 0.310 nan 8.380 nan 0.000 0.424 253 K N -0.060 120.435 120.400 0.158 0.000 2.009 253 K HA -0.148 4.168 4.320 -0.007 0.000 0.210 253 K C 1.650 178.166 176.600 -0.139 0.000 1.049 253 K CA 1.386 57.631 56.287 -0.070 0.000 0.929 253 K CB -0.217 32.149 32.500 -0.223 0.000 0.714 253 K HN 0.174 nan 8.250 nan 0.000 0.440 254 W N -0.832 120.662 121.300 0.323 0.000 2.863 254 W HA 0.078 4.733 4.660 -0.009 0.000 0.258 254 W C 1.894 178.519 176.519 0.177 0.000 1.298 254 W CA -0.418 57.077 57.345 0.250 0.000 1.451 254 W CB 0.054 29.658 29.460 0.240 0.000 1.107 254 W HN 0.203 nan 8.180 nan 0.000 0.641 255 W N -2.242 119.068 121.300 0.017 0.000 2.644 255 W HA -0.041 4.613 4.660 -0.010 0.000 0.279 255 W C 1.364 177.680 176.519 -0.339 0.000 1.164 255 W CA 0.825 57.988 57.345 -0.304 0.000 1.457 255 W CB -0.452 28.392 29.460 -1.026 0.000 1.087 255 W HN -0.096 nan 8.180 nan 0.000 0.573 256 Y N -0.168 120.342 120.300 0.350 0.000 2.594 256 Y HA 0.040 4.590 4.550 -0.000 0.000 0.283 256 Y C 2.002 177.965 175.900 0.104 0.000 1.140 256 Y CA 0.083 58.300 58.100 0.195 0.000 1.261 256 Y CB -1.103 37.462 38.460 0.175 0.000 1.358 256 Y HN -0.274 nan 8.280 nan 0.000 0.513 257 D N 0.969 121.498 120.400 0.214 0.000 2.149 257 D HA -0.142 4.494 4.640 -0.007 0.000 0.198 257 D C 1.202 177.529 176.300 0.044 0.000 0.990 257 D CA 1.510 55.565 54.000 0.092 0.000 0.839 257 D CB -0.198 40.616 40.800 0.023 0.000 0.948 257 D HN 0.303 nan 8.370 nan 0.000 0.460 258 K N 0.390 120.807 120.400 0.029 0.000 2.417 258 K HA 0.197 4.513 4.320 -0.007 0.000 0.196 258 K C 0.942 177.564 176.600 0.036 0.000 1.023 258 K CA -0.214 56.078 56.287 0.009 0.000 1.122 258 K CB 0.691 33.178 32.500 -0.021 0.000 0.850 258 K HN -0.008 nan 8.250 nan 0.000 0.521 259 G N 1.370 110.211 108.800 0.068 0.000 2.432 259 G HA2 -0.083 3.873 3.960 -0.007 0.000 0.239 259 G HA3 -0.083 3.873 3.960 -0.007 0.000 0.239 259 G C -0.028 174.889 174.900 0.029 0.000 1.291 259 G CA -0.239 44.895 45.100 0.056 0.000 0.863 259 G HN 0.295 nan 8.290 nan 0.000 0.560 260 E N 0.592 120.789 120.200 -0.004 0.000 2.501 260 E HA 0.085 4.431 4.350 -0.007 0.000 0.201 260 E C 0.455 177.056 176.600 0.001 0.000 1.016 260 E CA -0.132 56.264 56.400 -0.006 0.000 0.920 260 E CB 0.633 30.318 29.700 -0.026 0.000 1.023 260 E HN 0.383 nan 8.360 nan 0.000 0.474 261 c N 1.167 119.775 118.600 0.014 0.000 2.742 261 c HA 0.522 5.088 4.570 -0.007 0.000 0.283 261 c C 1.016 175.125 174.090 0.030 0.000 1.451 261 c CA -0.153 56.187 56.329 0.019 0.000 1.785 261 c CB -0.824 41.696 42.510 0.018 0.000 2.664 261 c HN 0.591 nan 8.230 nan 0.000 0.544 262 G N 0.000 108.819 108.800 0.032 0.000 5.446 262 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 262 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 262 G CA 0.000 45.118 45.100 0.030 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925