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 2v16_1_O DATA FIRST_RESID -1 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSYT DATA SEQUENCE AcVYHKLFDA SDSSSYKHNG TELTLRYSTG TVSGFLSQDI ITVGGITVTX DATA SEQUENCE QMFGEVTEMP ALPFMLAEFD GVVGMGFIEQ AIGRVTPIFD NIISQGVLKE DATA SEQUENCE DVFSFYYNRD SSLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFXDYVVK DATA SEQUENCE cNEGPTLPDI SFHLGGKEYT LTSADYVFQE SYLcTLAIHA MDIPPPTGPT DATA SEQUENCE WALGATFIRK FYTEFDRRNN RIGFALAR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.524 175.510 0.024 0.000 1.280 -1 N CA 0.000 53.062 53.050 0.019 0.000 0.885 -1 N CB 0.000 38.498 38.487 0.018 0.000 1.341 0 T N 0.850 115.417 114.554 0.023 0.000 2.881 0 T HA 0.571 4.921 4.350 0.001 0.000 0.278 0 T C 0.001 174.728 174.700 0.044 0.000 0.982 0 T CA 0.532 62.650 62.100 0.029 0.000 0.989 0 T CB 1.800 70.679 68.868 0.019 0.000 1.058 0 T HN 0.039 nan 8.240 nan 0.000 0.529 1 T N 1.006 115.588 114.554 0.046 0.000 2.923 1 T HA 0.541 4.891 4.350 0.001 0.000 0.311 1 T C -1.331 173.397 174.700 0.047 0.000 1.183 1 T CA -0.468 61.667 62.100 0.060 0.000 1.020 1 T CB 1.712 70.616 68.868 0.060 0.000 1.165 1 T HN 0.416 nan 8.240 nan 0.000 0.482 2 S N 1.713 117.443 115.700 0.050 0.000 2.775 2 S HA 0.577 5.047 4.470 0.001 0.000 0.277 2 S C -0.375 174.229 174.600 0.007 0.000 1.156 2 S CA -0.635 57.581 58.200 0.027 0.000 1.081 2 S CB 0.788 64.000 63.200 0.021 0.000 1.054 2 S HN 0.818 nan 8.310 nan 0.000 0.482 3 S N 3.379 119.081 115.700 0.004 0.000 2.616 3 S HA 0.828 5.298 4.470 0.001 0.000 0.277 3 S C -0.508 174.066 174.600 -0.044 0.000 1.234 3 S CA -0.450 57.738 58.200 -0.020 0.000 1.028 3 S CB 1.189 64.402 63.200 0.023 0.000 0.988 3 S HN 0.426 nan 8.310 nan 0.000 0.522 4 V N 3.521 123.373 119.914 -0.102 0.000 2.588 4 V HA 0.437 4.557 4.120 0.001 0.000 0.304 4 V C -0.255 175.805 176.094 -0.055 0.000 1.042 4 V CA -0.783 61.460 62.300 -0.094 0.000 0.877 4 V CB 1.503 33.180 31.823 -0.243 0.000 0.996 4 V HN 0.911 nan 8.190 nan 0.000 0.425 5 I N 5.284 125.862 120.570 0.013 0.000 2.395 5 I HA 0.319 4.490 4.170 0.001 0.000 0.289 5 I C -0.204 175.947 176.117 0.056 0.000 1.023 5 I CA -0.083 61.244 61.300 0.046 0.000 1.350 5 I CB 0.816 38.854 38.000 0.063 0.000 1.409 5 I HN 0.343 nan 8.210 nan 0.000 0.507 6 L N 5.551 126.807 121.223 0.056 0.000 2.360 6 L HA 0.460 4.800 4.340 0.001 0.000 0.271 6 L C 0.084 176.925 176.870 -0.047 0.000 1.057 6 L CA -0.561 54.302 54.840 0.038 0.000 0.803 6 L CB 1.633 43.753 42.059 0.103 0.000 1.207 6 L HN 0.541 nan 8.230 nan 0.000 0.445 7 T N 1.195 115.607 114.554 -0.238 0.000 2.829 7 T HA 0.226 4.576 4.350 0.001 0.000 0.282 7 T C -0.211 174.165 174.700 -0.540 0.000 0.990 7 T CA -0.507 61.353 62.100 -0.399 0.000 1.028 7 T CB 1.040 69.540 68.868 -0.614 0.000 0.951 7 T HN 0.394 nan 8.240 nan 0.000 0.460 8 N N 2.005 120.427 118.700 -0.463 0.000 2.446 8 N HA 0.156 4.897 4.740 0.001 0.000 0.265 8 N C -1.699 173.560 175.510 -0.417 0.000 0.975 8 N CA -0.694 51.911 53.050 -0.741 0.000 0.928 8 N CB 0.591 38.702 38.487 -0.625 0.000 1.160 8 N HN 0.688 nan 8.380 nan 0.000 0.495 9 Y N 5.701 125.754 120.300 -0.411 0.000 2.454 9 Y HA 0.275 4.826 4.550 0.001 0.000 0.345 9 Y C 0.897 176.685 175.900 -0.187 0.000 0.970 9 Y CA -0.194 57.808 58.100 -0.163 0.000 1.204 9 Y CB 0.269 38.765 38.460 0.060 0.000 1.122 9 Y HN 0.669 nan 8.280 nan 0.000 0.514 10 M N 4.321 123.658 119.600 -0.439 0.000 2.856 10 M HA -0.403 4.077 4.480 0.001 0.000 0.189 10 M C 0.232 176.448 176.300 -0.140 0.000 0.612 10 M CA 1.427 56.536 55.300 -0.318 0.000 0.673 10 M CB -1.259 31.138 32.600 -0.339 0.000 2.440 10 M HN 0.843 nan 8.290 nan 0.000 0.437 11 D N -2.205 118.078 120.400 -0.196 0.000 2.614 11 D HA -0.191 4.449 4.640 0.001 0.000 0.182 11 D C 1.138 177.489 176.300 0.084 0.000 1.067 11 D CA 2.365 56.342 54.000 -0.039 0.000 1.053 11 D CB -1.036 39.893 40.800 0.215 0.000 1.117 11 D HN 0.774 nan 8.370 nan 0.000 0.438 12 T N -3.034 111.536 114.554 0.026 0.000 3.054 12 T HA 0.140 4.490 4.350 0.001 0.000 0.259 12 T C 0.846 175.585 174.700 0.065 0.000 1.092 12 T CA 0.495 62.605 62.100 0.015 0.000 1.121 12 T CB 0.694 69.589 68.868 0.045 0.000 0.912 12 T HN 0.253 nan 8.240 nan 0.000 0.489 13 Q N -0.193 119.656 119.800 0.083 0.000 2.379 13 Q HA 0.554 4.895 4.340 0.001 0.000 0.278 13 Q C -2.190 173.816 176.000 0.011 0.000 1.068 13 Q CA -1.015 54.901 55.803 0.188 0.000 0.816 13 Q CB 2.021 30.958 28.738 0.331 0.000 1.387 13 Q HN 0.395 nan 8.270 nan 0.000 0.413 14 Y N 1.901 122.106 120.300 -0.157 0.000 2.332 14 Y HA 0.451 5.002 4.550 0.001 0.000 0.325 14 Y C -1.200 174.614 175.900 -0.144 0.000 1.054 14 Y CA -1.011 56.874 58.100 -0.359 0.000 1.119 14 Y CB 0.875 38.921 38.460 -0.689 0.000 1.168 14 Y HN 0.491 nan 8.280 nan 0.000 0.439 15 Y N -0.175 120.168 120.300 0.073 0.000 2.605 15 Y HA 1.051 5.602 4.550 0.001 0.000 0.343 15 Y C 0.065 176.053 175.900 0.147 0.000 1.036 15 Y CA -1.659 56.461 58.100 0.033 0.000 1.065 15 Y CB 1.694 40.138 38.460 -0.027 0.000 1.288 15 Y HN 0.681 nan 8.280 nan 0.000 0.481 16 G N -0.173 108.850 108.800 0.371 0.000 2.846 16 G HA2 0.619 4.579 3.960 0.001 0.000 0.299 16 G HA3 0.619 4.579 3.960 0.001 0.000 0.299 16 G C -1.852 173.234 174.900 0.311 0.000 1.242 16 G CA -1.247 44.059 45.100 0.343 0.000 0.800 16 G HN 0.734 nan 8.290 nan 0.000 0.538 17 E N -0.875 119.489 120.200 0.272 0.000 2.312 17 E HA 0.670 5.020 4.350 0.001 0.000 0.267 17 E C -0.979 175.730 176.600 0.183 0.000 0.894 17 E CA -0.850 55.666 56.400 0.193 0.000 0.773 17 E CB 2.791 32.579 29.700 0.147 0.000 1.241 17 E HN 0.749 nan 8.360 nan 0.000 0.432 18 I N -2.854 117.794 120.570 0.130 0.000 3.074 18 I HA 0.819 4.990 4.170 0.001 0.000 0.310 18 I C -0.561 175.620 176.117 0.106 0.000 1.153 18 I CA -1.030 60.329 61.300 0.098 0.000 0.993 18 I CB 2.575 40.586 38.000 0.019 0.000 1.237 18 I HN 0.546 nan 8.210 nan 0.000 0.443 19 G N 3.560 112.401 108.800 0.070 0.000 2.666 19 G HA2 0.731 4.691 3.960 0.001 0.000 0.303 19 G HA3 0.731 4.691 3.960 0.001 0.000 0.303 19 G C -1.338 173.582 174.900 0.035 0.000 1.412 19 G CA -0.619 44.527 45.100 0.078 0.000 0.979 19 G HN 0.586 nan 8.290 nan 0.000 0.507 20 I N 2.012 122.623 120.570 0.067 0.000 2.354 20 I HA 0.736 4.906 4.170 0.001 0.000 0.292 20 I C 0.725 176.956 176.117 0.191 0.000 0.989 20 I CA 0.189 61.466 61.300 -0.039 0.000 1.188 20 I CB 1.631 39.378 38.000 -0.422 0.000 1.342 20 I HN 1.003 nan 8.210 nan 0.000 0.457 21 G N 3.896 112.816 108.800 0.200 0.000 2.525 21 G HA2 0.051 4.012 3.960 0.001 0.000 0.685 21 G HA3 0.051 4.012 3.960 0.001 0.000 0.685 21 G C -0.828 174.175 174.900 0.171 0.000 1.290 21 G CA -0.794 44.471 45.100 0.275 0.000 0.915 21 G HN 0.631 nan 8.290 nan 0.000 0.548 22 T N 1.365 116.010 114.554 0.152 0.000 3.170 22 T HA 0.661 5.012 4.350 0.001 0.000 0.315 22 T C -2.458 172.290 174.700 0.079 0.000 0.967 22 T CA -0.570 61.590 62.100 0.100 0.000 1.024 22 T CB 2.662 71.587 68.868 0.096 0.000 1.018 22 T HN 0.768 nan 8.240 nan 0.000 0.449 23 P HA 0.301 nan 4.420 nan 0.000 0.272 23 P C -2.767 174.569 177.300 0.060 0.000 1.230 23 P CA -1.405 61.725 63.100 0.049 0.000 0.788 23 P CB -0.106 31.613 31.700 0.031 0.000 0.949 24 P HA 0.199 nan 4.420 nan 0.000 0.271 24 P C -0.524 176.802 177.300 0.043 0.000 1.220 24 P CA 0.135 63.276 63.100 0.067 0.000 0.768 24 P CB 0.399 32.130 31.700 0.052 0.000 0.848 25 Q N 1.247 121.089 119.800 0.070 0.000 2.296 25 Q HA 0.375 4.716 4.340 0.001 0.000 0.257 25 Q C 0.337 176.253 176.000 -0.139 0.000 0.942 25 Q CA -0.089 55.692 55.803 -0.036 0.000 0.939 25 Q CB 0.745 29.531 28.738 0.079 0.000 1.198 25 Q HN 0.449 nan 8.270 nan 0.000 0.429 26 T N 0.822 115.218 114.554 -0.263 0.000 2.859 26 T HA 0.774 5.124 4.350 0.001 0.000 0.281 26 T C -0.832 173.632 174.700 -0.392 0.000 1.005 26 T CA -0.419 61.576 62.100 -0.176 0.000 1.025 26 T CB 0.517 69.358 68.868 -0.046 0.000 0.977 26 T HN 0.323 nan 8.240 nan 0.000 0.458 27 F N 0.923 120.879 119.950 0.011 0.000 2.613 27 F HA 0.557 5.084 4.527 0.000 0.000 0.310 27 F C -0.176 175.627 175.800 0.005 0.000 1.085 27 F CA -1.454 56.549 58.000 0.005 0.000 0.945 27 F CB 1.673 40.652 39.000 -0.034 0.000 1.298 27 F HN 0.273 nan 8.300 nan 0.000 0.455 28 K N 2.385 122.924 120.400 0.230 0.000 2.312 28 K HA 0.530 4.851 4.320 0.001 0.000 0.287 28 K C -0.508 176.151 176.600 0.098 0.000 1.062 28 K CA -0.281 56.117 56.287 0.185 0.000 0.934 28 K CB 1.100 33.644 32.500 0.074 0.000 1.027 28 K HN 0.595 nan 8.250 nan 0.000 0.478 29 V N 0.705 120.590 119.914 -0.048 0.000 2.914 29 V HA 0.663 4.783 4.120 0.001 0.000 0.314 29 V C -0.433 175.397 176.094 -0.440 0.000 1.084 29 V CA -1.034 61.052 62.300 -0.356 0.000 0.963 29 V CB 2.198 33.664 31.823 -0.595 0.000 1.025 29 V HN 0.374 nan 8.190 nan 0.000 0.432 30 V N 1.923 121.426 119.914 -0.685 0.000 2.439 30 V HA 0.614 4.734 4.120 0.001 0.000 0.282 30 V C -0.458 175.348 176.094 -0.479 0.000 1.039 30 V CA -0.480 61.497 62.300 -0.537 0.000 0.913 30 V CB 0.709 32.179 31.823 -0.588 0.000 0.983 30 V HN 0.721 nan 8.190 nan 0.000 0.460 31 F N 2.357 122.281 119.950 -0.043 0.000 2.371 31 F HA 0.550 5.077 4.527 0.001 0.000 0.363 31 F C 0.313 176.111 175.800 -0.004 0.000 1.122 31 F CA -0.071 57.939 58.000 0.016 0.000 1.129 31 F CB 1.032 40.123 39.000 0.151 0.000 1.173 31 F HN 0.573 nan 8.300 nan 0.000 0.489 32 D N 0.584 120.991 120.400 0.013 0.000 2.362 32 D HA 0.246 4.887 4.640 0.001 0.000 0.247 32 D C 0.753 176.994 176.300 -0.099 0.000 1.050 32 D CA -0.267 53.679 54.000 -0.090 0.000 0.839 32 D CB 1.573 42.318 40.800 -0.093 0.000 1.283 32 D HN 0.527 nan 8.370 nan 0.000 0.477 33 T N -0.708 113.723 114.554 -0.205 0.000 3.107 33 T HA 0.172 4.522 4.350 0.001 0.000 0.249 33 T C 1.624 176.406 174.700 0.136 0.000 1.096 33 T CA 0.208 62.191 62.100 -0.195 0.000 1.012 33 T CB 0.251 68.609 68.868 -0.850 0.000 0.977 33 T HN 0.327 nan 8.240 nan 0.000 0.527 34 G N 1.008 109.840 108.800 0.053 0.000 2.494 34 G HA2 0.353 4.313 3.960 0.001 0.000 0.216 34 G HA3 0.353 4.313 3.960 0.001 0.000 0.216 34 G C 0.444 175.430 174.900 0.143 0.000 1.140 34 G CA 0.281 45.434 45.100 0.089 0.000 0.801 34 G HN 0.628 nan 8.290 nan 0.000 0.536 35 S N -1.409 114.378 115.700 0.145 0.000 2.705 35 S HA 0.544 5.014 4.470 0.001 0.000 0.280 35 S C -0.159 174.543 174.600 0.170 0.000 1.174 35 S CA -0.388 57.928 58.200 0.194 0.000 0.823 35 S CB 1.832 65.197 63.200 0.275 0.000 1.162 35 S HN 0.084 nan 8.310 nan 0.000 0.487 36 S N 0.091 115.898 115.700 0.179 0.000 2.846 36 S HA 0.381 4.852 4.470 0.001 0.000 0.249 36 S C -0.597 174.087 174.600 0.139 0.000 1.028 36 S CA -0.590 57.700 58.200 0.149 0.000 1.043 36 S CB -0.486 62.803 63.200 0.148 0.000 0.990 36 S HN 0.604 nan 8.310 nan 0.000 0.564 37 N N 0.645 119.451 118.700 0.178 0.000 2.265 37 N HA 0.637 5.378 4.740 0.001 0.000 0.300 37 N C -1.338 174.280 175.510 0.180 0.000 1.148 37 N CA -0.694 52.464 53.050 0.179 0.000 0.772 37 N CB 1.387 39.984 38.487 0.183 0.000 1.434 37 N HN -0.064 nan 8.380 nan 0.000 0.481 38 V N 1.801 121.803 119.914 0.146 0.000 2.417 38 V HA 0.649 4.769 4.120 0.001 0.000 0.291 38 V C -0.864 175.352 176.094 0.204 0.000 1.024 38 V CA -0.647 61.684 62.300 0.052 0.000 0.861 38 V CB 0.535 32.370 31.823 0.021 0.000 0.985 38 V HN 0.745 nan 8.190 nan 0.000 0.436 39 W N 5.464 126.732 121.300 -0.055 0.000 3.425 39 W HA 0.780 5.440 4.660 0.001 0.000 0.318 39 W C -1.768 174.635 176.519 -0.194 0.000 1.201 39 W CA -1.171 56.127 57.345 -0.078 0.000 1.212 39 W CB 1.148 30.571 29.460 -0.060 0.000 1.355 39 W HN 0.511 nan 8.180 nan 0.000 0.515 40 V N 0.040 119.967 119.914 0.023 0.000 2.864 40 V HA 0.721 4.842 4.120 0.001 0.000 0.314 40 V C -2.714 173.379 176.094 -0.001 0.000 1.073 40 V CA -3.088 59.012 62.300 -0.334 0.000 0.956 40 V CB 1.821 33.048 31.823 -0.993 0.000 1.023 40 V HN 0.299 nan 8.190 nan 0.000 0.435 41 P HA 0.296 nan 4.420 nan 0.000 0.272 41 P C -0.473 176.895 177.300 0.112 0.000 1.230 41 P CA 0.274 63.408 63.100 0.056 0.000 0.788 41 P CB 0.805 32.555 31.700 0.083 0.000 0.949 42 S N -0.068 115.693 115.700 0.102 0.000 2.578 42 S HA 0.284 4.755 4.470 0.001 0.000 0.301 42 S C 1.237 175.941 174.600 0.174 0.000 1.091 42 S CA -0.420 57.882 58.200 0.169 0.000 1.032 42 S CB 0.569 63.842 63.200 0.121 0.000 1.064 42 S HN 0.287 nan 8.310 nan 0.000 0.508 43 S N 2.613 118.414 115.700 0.168 0.000 2.399 43 S HA -0.058 4.412 4.470 0.001 0.000 0.231 43 S C 1.181 175.852 174.600 0.119 0.000 1.022 43 S CA 1.118 59.388 58.200 0.117 0.000 0.983 43 S CB -0.232 63.004 63.200 0.061 0.000 0.803 43 S HN 0.627 nan 8.310 nan 0.000 0.480 44 K N 0.752 121.253 120.400 0.168 0.000 2.632 44 K HA 0.115 4.436 4.320 0.001 0.000 0.196 44 K C 0.097 176.805 176.600 0.180 0.000 1.023 44 K CA -0.115 56.281 56.287 0.181 0.000 1.098 44 K CB -0.517 32.147 32.500 0.274 0.000 0.862 44 K HN 0.316 nan 8.250 nan 0.000 0.504 45 c N 0.137 118.832 118.600 0.158 0.000 2.347 45 c HA 0.278 4.848 4.570 0.001 0.000 0.353 45 c C 2.127 176.304 174.090 0.146 0.000 1.273 45 c CA -0.473 55.956 56.329 0.166 0.000 1.861 45 c CB 0.105 42.700 42.510 0.141 0.000 2.420 45 c HN 0.663 nan 8.230 nan 0.000 0.542 46 S N 4.102 119.894 115.700 0.154 0.000 2.436 46 S HA 0.049 4.520 4.470 0.001 0.000 0.208 46 S C -0.042 174.576 174.600 0.030 0.000 1.063 46 S CA 1.262 59.485 58.200 0.040 0.000 1.120 46 S CB -0.616 62.526 63.200 -0.096 0.000 1.053 46 S HN 1.030 nan 8.310 nan 0.000 0.407 47 Y N 0.602 120.876 120.300 -0.042 0.000 2.671 47 Y HA -0.209 4.341 4.550 0.001 0.000 0.029 47 Y C 1.458 177.325 175.900 -0.054 0.000 1.889 47 Y CA -0.011 58.068 58.100 -0.035 0.000 1.300 47 Y CB -1.714 36.728 38.460 -0.030 0.000 1.958 47 Y HN 0.624 nan 8.280 nan 0.000 0.276 48 T N 0.245 114.863 114.554 0.107 0.000 2.635 48 T HA -0.308 4.042 4.350 0.001 0.000 0.267 48 T C 2.057 176.794 174.700 0.062 0.000 1.040 48 T CA 1.601 63.692 62.100 -0.014 0.000 1.156 48 T CB -0.431 68.450 68.868 0.022 0.000 0.863 48 T HN 0.859 nan 8.240 nan 0.000 0.430 49 A N 0.647 123.557 122.820 0.150 0.000 1.940 49 A HA -0.218 4.102 4.320 0.001 0.000 0.221 49 A C 2.750 180.449 177.584 0.192 0.000 1.190 49 A CA 2.049 54.198 52.037 0.186 0.000 0.647 49 A CB -1.573 17.455 19.000 0.047 0.000 0.821 49 A HN 0.693 nan 8.150 nan 0.000 0.457 50 c N -1.874 116.808 118.600 0.136 0.000 2.464 50 c HA 0.078 4.648 4.570 0.001 0.000 0.278 50 c C 2.721 176.891 174.090 0.133 0.000 1.375 50 c CA 0.684 57.092 56.329 0.133 0.000 1.761 50 c CB -1.003 41.601 42.510 0.157 0.000 1.944 50 c HN 0.470 nan 8.230 nan 0.000 0.509 51 V N -1.272 118.663 119.914 0.034 0.000 2.427 51 V HA -0.153 3.967 4.120 0.001 0.000 0.248 51 V C 0.732 176.862 176.094 0.060 0.000 1.051 51 V CA 1.407 63.633 62.300 -0.124 0.000 1.048 51 V CB -0.451 31.100 31.823 -0.453 0.000 0.666 51 V HN 0.628 nan 8.190 nan 0.000 0.456 52 Y N -0.213 120.133 120.300 0.077 0.000 2.842 52 Y HA 0.578 5.128 4.550 0.001 0.000 0.334 52 Y C -0.056 175.810 175.900 -0.056 0.000 1.019 52 Y CA -0.761 57.338 58.100 -0.002 0.000 1.258 52 Y CB 0.469 38.906 38.460 -0.038 0.000 1.106 52 Y HN 0.394 nan 8.280 nan 0.000 0.545 53 H N -0.111 119.078 119.070 0.198 0.000 2.898 53 H HA 0.035 4.592 4.556 0.001 0.000 0.259 53 H C -1.261 174.158 175.328 0.150 0.000 1.324 53 H CA -1.140 54.974 56.048 0.109 0.000 1.474 53 H CB 0.979 30.786 29.762 0.075 0.000 1.873 53 H HN 0.384 nan 8.280 nan 0.000 0.482 54 K N 2.487 123.093 120.400 0.342 0.000 2.350 54 K HA 0.361 4.681 4.320 0.001 0.000 0.279 54 K C -0.988 175.906 176.600 0.490 0.000 1.027 54 K CA -0.302 56.178 56.287 0.322 0.000 0.969 54 K CB 0.474 33.100 32.500 0.211 0.000 0.954 54 K HN 0.371 nan 8.250 nan 0.000 0.474 55 L N 5.148 126.603 121.223 0.387 0.000 2.309 55 L HA 0.350 4.690 4.340 0.001 0.000 0.282 55 L C -0.089 177.092 176.870 0.518 0.000 1.036 55 L CA -0.867 54.209 54.840 0.393 0.000 0.806 55 L CB 0.896 43.089 42.059 0.224 0.000 1.220 55 L HN 0.583 nan 8.230 nan 0.000 0.429 56 F N 3.095 123.268 119.950 0.373 0.000 2.466 56 F HA 0.060 4.587 4.527 0.000 0.000 0.363 56 F C 0.687 176.591 175.800 0.173 0.000 1.109 56 F CA -0.321 57.894 58.000 0.359 0.000 1.161 56 F CB 0.384 39.544 39.000 0.267 0.000 1.117 56 F HN 0.478 nan 8.300 nan 0.000 0.539 57 D N 6.206 126.436 120.400 -0.284 0.000 2.563 57 D HA 0.160 4.801 4.640 0.001 0.000 0.222 57 D C 1.266 177.040 176.300 -0.877 0.000 1.145 57 D CA 0.321 54.040 54.000 -0.467 0.000 1.001 57 D CB 0.825 41.507 40.800 -0.197 0.000 1.049 57 D HN 0.737 nan 8.370 nan 0.000 0.515 58 A N 2.672 124.774 122.820 -1.196 0.000 2.131 58 A HA -0.200 4.121 4.320 0.001 0.000 0.224 58 A C 1.135 178.411 177.584 -0.514 0.000 1.172 58 A CA 1.776 53.186 52.037 -1.046 0.000 0.672 58 A CB -0.298 17.807 19.000 -1.492 0.000 0.815 58 A HN 0.522 nan 8.150 nan 0.000 0.477 59 S N -1.963 113.547 115.700 -0.317 0.000 2.158 59 S HA 0.594 5.064 4.470 0.001 0.000 0.160 59 S C -0.793 173.747 174.600 -0.100 0.000 1.693 59 S CA -0.419 57.711 58.200 -0.118 0.000 1.251 59 S CB 0.894 64.051 63.200 -0.071 0.000 1.153 59 S HN 0.166 nan 8.310 nan 0.000 0.439 60 D N 0.831 121.168 120.400 -0.105 0.000 2.912 60 D HA 0.163 4.803 4.640 0.001 0.000 0.297 60 D C -0.853 175.421 176.300 -0.044 0.000 1.636 60 D CA 0.159 54.114 54.000 -0.075 0.000 0.868 60 D CB 0.751 41.486 40.800 -0.108 0.000 1.484 60 D HN 0.510 nan 8.370 nan 0.000 0.423 61 S N -0.454 115.247 115.700 0.002 0.000 2.545 61 S HA 0.267 4.737 4.470 0.001 0.000 0.259 61 S C 0.959 175.661 174.600 0.171 0.000 1.092 61 S CA -0.282 57.977 58.200 0.099 0.000 1.054 61 S CB 0.858 64.161 63.200 0.172 0.000 1.146 61 S HN -0.109 nan 8.310 nan 0.000 0.447 62 S N 3.177 118.959 115.700 0.138 0.000 2.383 62 S HA -0.110 4.361 4.470 0.001 0.000 0.229 62 S C 1.760 176.464 174.600 0.173 0.000 1.030 62 S CA 1.641 59.923 58.200 0.136 0.000 1.002 62 S CB -0.379 62.880 63.200 0.099 0.000 0.829 62 S HN 0.981 nan 8.310 nan 0.000 0.467 63 S N 0.220 116.042 115.700 0.202 0.000 2.603 63 S HA 0.123 4.594 4.470 0.001 0.000 0.220 63 S C 0.373 175.115 174.600 0.236 0.000 0.967 63 S CA -0.448 57.864 58.200 0.186 0.000 0.920 63 S CB -0.697 62.599 63.200 0.161 0.000 0.773 63 S HN 0.497 nan 8.310 nan 0.000 0.529 64 Y N 3.836 124.252 120.300 0.193 0.000 2.904 64 Y HA 0.146 4.696 4.550 0.001 0.000 0.336 64 Y C 0.227 176.235 175.900 0.181 0.000 1.263 64 Y CA -0.112 58.131 58.100 0.240 0.000 1.547 64 Y CB 0.319 38.917 38.460 0.230 0.000 1.272 64 Y HN 0.231 nan 8.280 nan 0.000 0.596 65 K N 5.415 125.229 120.400 -0.976 0.000 2.705 65 K HA 0.222 4.542 4.320 0.001 0.000 0.238 65 K C -1.392 174.800 176.600 -0.680 0.000 0.996 65 K CA -0.680 55.230 56.287 -0.630 0.000 1.007 65 K CB 0.101 32.482 32.500 -0.198 0.000 1.206 65 K HN 0.794 nan 8.250 nan 0.000 0.488 66 H N 2.284 120.893 119.070 -0.768 0.000 3.058 66 H HA 0.035 4.591 4.556 0.001 0.000 0.347 66 H C 0.163 175.436 175.328 -0.092 0.000 1.087 66 H CA 1.649 57.536 56.048 -0.268 0.000 1.375 66 H CB 0.828 30.556 29.762 -0.058 0.000 1.312 66 H HN 0.895 nan 8.280 nan 0.000 0.607 67 N N 1.088 119.317 118.700 -0.785 0.000 2.143 67 N HA -0.051 4.689 4.740 0.001 0.000 0.294 67 N C 1.215 176.353 175.510 -0.620 0.000 0.929 67 N CA 0.864 53.617 53.050 -0.495 0.000 0.723 67 N CB -0.040 38.316 38.487 -0.218 0.000 1.981 67 N HN 0.816 nan 8.380 nan 0.000 0.854 68 G N 1.248 109.709 108.800 -0.565 0.000 2.216 68 G HA2 -0.306 3.654 3.960 0.001 0.000 0.269 68 G HA3 -0.306 3.654 3.960 0.001 0.000 0.269 68 G C 0.277 175.130 174.900 -0.077 0.000 0.981 68 G CA 1.564 46.510 45.100 -0.256 0.000 0.658 68 G HN 0.706 nan 8.290 nan 0.000 0.539 69 T N 0.822 115.333 114.554 -0.072 0.000 2.769 69 T HA 0.396 4.746 4.350 0.001 0.000 0.293 69 T C 0.668 175.375 174.700 0.011 0.000 0.931 69 T CA 0.174 62.254 62.100 -0.033 0.000 1.139 69 T CB 0.148 68.991 68.868 -0.041 0.000 0.881 69 T HN 0.462 nan 8.240 nan 0.000 0.532 70 E N 3.019 123.230 120.200 0.018 0.000 2.608 70 E HA 0.127 4.477 4.350 0.001 0.000 0.259 70 E C -0.404 176.194 176.600 -0.004 0.000 0.951 70 E CA 0.073 56.491 56.400 0.031 0.000 0.945 70 E CB 0.387 30.091 29.700 0.006 0.000 0.916 70 E HN 0.457 nan 8.360 nan 0.000 0.477 71 L N 2.507 123.721 121.223 -0.014 0.000 2.354 71 L HA 0.401 4.741 4.340 0.001 0.000 0.264 71 L C -0.620 176.191 176.870 -0.097 0.000 1.008 71 L CA -0.262 54.541 54.840 -0.063 0.000 0.819 71 L CB 2.645 44.649 42.059 -0.091 0.000 1.339 71 L HN 0.417 nan 8.230 nan 0.000 0.420 72 T N 3.831 118.314 114.554 -0.118 0.000 2.841 72 T HA 0.644 4.995 4.350 0.001 0.000 0.283 72 T C -0.926 173.642 174.700 -0.220 0.000 1.000 72 T CA -0.393 61.615 62.100 -0.154 0.000 0.977 72 T CB 1.124 69.927 68.868 -0.109 0.000 0.979 72 T HN 0.309 nan 8.240 nan 0.000 0.446 73 L N 3.553 124.579 121.223 -0.328 0.000 2.372 73 L HA 0.496 4.837 4.340 0.001 0.000 0.273 73 L C -0.034 176.466 176.870 -0.616 0.000 0.989 73 L CA -0.758 53.790 54.840 -0.487 0.000 0.841 73 L CB 1.622 43.321 42.059 -0.601 0.000 1.225 73 L HN 0.429 nan 8.230 nan 0.000 0.414 74 R N 3.172 123.418 120.500 -0.422 0.000 2.196 74 R HA 0.443 4.784 4.340 0.001 0.000 0.340 74 R C -0.912 175.249 176.300 -0.233 0.000 1.043 74 R CA -0.277 55.666 56.100 -0.262 0.000 0.883 74 R CB 0.638 30.874 30.300 -0.106 0.000 1.078 74 R HN 0.360 nan 8.270 nan 0.000 0.462 75 Y N -0.184 120.165 120.300 0.081 0.000 2.613 75 Y HA 0.187 4.738 4.550 0.001 0.000 0.359 75 Y C 1.447 177.384 175.900 0.063 0.000 1.289 75 Y CA -0.982 57.169 58.100 0.085 0.000 1.460 75 Y CB 0.654 39.187 38.460 0.121 0.000 1.622 75 Y HN 0.376 nan 8.280 nan 0.000 0.631 76 S N 0.021 115.861 115.700 0.234 0.000 2.685 76 S HA 0.174 4.644 4.470 0.001 0.000 0.240 76 S C -0.546 174.125 174.600 0.118 0.000 0.967 76 S CA 0.243 58.525 58.200 0.137 0.000 1.009 76 S CB -1.191 62.079 63.200 0.116 0.000 0.776 76 S HN 0.676 nan 8.310 nan 0.000 0.467 77 T N -1.975 112.659 114.554 0.134 0.000 3.847 77 T HA 0.475 4.825 4.350 0.001 0.000 0.174 77 T C -0.279 174.486 174.700 0.108 0.000 0.512 77 T CA -0.328 61.827 62.100 0.091 0.000 0.896 77 T CB -0.401 68.496 68.868 0.049 0.000 1.363 77 T HN 0.887 nan 8.240 nan 0.000 0.515 78 G N 1.437 110.326 108.800 0.149 0.000 3.220 78 G HA2 0.339 4.299 3.960 0.001 0.000 0.636 78 G HA3 0.339 4.299 3.960 0.001 0.000 0.636 78 G C -0.602 174.456 174.900 0.264 0.000 1.226 78 G CA -0.490 44.753 45.100 0.238 0.000 1.177 78 G HN 0.764 nan 8.290 nan 0.000 0.527 79 T N 1.362 115.996 114.554 0.133 0.000 2.902 79 T HA 0.816 5.167 4.350 0.001 0.000 0.283 79 T C 0.615 175.285 174.700 -0.051 0.000 1.009 79 T CA -0.056 62.039 62.100 -0.008 0.000 1.051 79 T CB 1.965 70.809 68.868 -0.039 0.000 0.999 79 T HN 1.666 nan 8.240 nan 0.000 0.474 80 V N -0.316 119.472 119.914 -0.208 0.000 3.007 80 V HA 0.904 5.024 4.120 0.001 0.000 0.311 80 V C -0.521 175.360 176.094 -0.354 0.000 1.120 80 V CA -0.934 61.135 62.300 -0.386 0.000 0.980 80 V CB 2.153 33.536 31.823 -0.734 0.000 1.033 80 V HN 0.832 nan 8.190 nan 0.000 0.429 81 S N 0.367 115.878 115.700 -0.315 0.000 2.568 81 S HA 1.024 5.494 4.470 0.001 0.000 0.293 81 S C 0.268 174.761 174.600 -0.178 0.000 1.089 81 S CA 0.097 58.174 58.200 -0.206 0.000 0.945 81 S CB 1.834 64.964 63.200 -0.116 0.000 1.077 81 S HN 1.660 nan 8.310 nan 0.000 0.485 82 G N 0.619 109.368 108.800 -0.084 0.000 2.704 82 G HA2 0.634 4.594 3.960 0.001 0.000 0.118 82 G HA3 0.634 4.594 3.960 0.001 0.000 0.118 82 G C -2.093 172.938 174.900 0.219 0.000 1.197 82 G CA -0.495 44.606 45.100 0.002 0.000 1.152 82 G HN 0.895 nan 8.290 nan 0.000 0.571 83 F N -1.415 118.467 119.950 -0.113 0.000 2.690 83 F HA 0.718 5.245 4.527 0.001 0.000 0.311 83 F C -1.276 174.426 175.800 -0.162 0.000 1.111 83 F CA -1.432 56.496 58.000 -0.120 0.000 1.003 83 F CB 0.772 39.715 39.000 -0.095 0.000 1.283 83 F HN 0.401 nan 8.300 nan 0.000 0.442 84 L N 2.902 124.111 121.223 -0.024 0.000 2.455 84 L HA 0.568 4.908 4.340 0.001 0.000 0.272 84 L C 0.472 177.219 176.870 -0.204 0.000 1.174 84 L CA 0.648 55.392 54.840 -0.161 0.000 0.869 84 L CB 0.461 42.453 42.059 -0.112 0.000 1.130 84 L HN 0.984 nan 8.230 nan 0.000 0.474 85 S N 3.994 119.443 115.700 -0.417 0.000 2.806 85 S HA 0.683 5.153 4.470 0.001 0.000 0.306 85 S C -0.773 173.641 174.600 -0.309 0.000 1.167 85 S CA -0.755 57.265 58.200 -0.301 0.000 0.847 85 S CB 1.812 64.986 63.200 -0.043 0.000 1.216 85 S HN 0.618 nan 8.310 nan 0.000 0.532 86 Q N 0.076 119.807 119.800 -0.114 0.000 2.416 86 Q HA 0.615 4.955 4.340 0.001 0.000 0.279 86 Q C -1.613 174.573 176.000 0.309 0.000 1.101 86 Q CA -0.671 55.162 55.803 0.049 0.000 0.830 86 Q CB 1.923 30.642 28.738 -0.033 0.000 1.402 86 Q HN 0.813 nan 8.270 nan 0.000 0.445 87 D N -0.194 120.396 120.400 0.316 0.000 2.943 87 D HA 0.229 4.869 4.640 0.001 0.000 0.331 87 D C -1.561 174.850 176.300 0.185 0.000 1.375 87 D CA -0.441 53.757 54.000 0.329 0.000 0.746 87 D CB 0.781 41.894 40.800 0.522 0.000 1.322 87 D HN 0.413 nan 8.370 nan 0.000 0.454 88 I N 1.721 122.376 120.570 0.141 0.000 2.377 88 I HA 0.450 4.621 4.170 0.001 0.000 0.293 88 I C -0.190 175.944 176.117 0.028 0.000 0.987 88 I CA -0.585 60.762 61.300 0.078 0.000 1.185 88 I CB 1.521 39.571 38.000 0.083 0.000 1.341 88 I HN 0.200 nan 8.210 nan 0.000 0.455 89 I N 4.685 125.249 120.570 -0.010 0.000 2.433 89 I HA 0.279 4.449 4.170 0.001 0.000 0.292 89 I C -0.080 176.034 176.117 -0.005 0.000 1.001 89 I CA -0.383 60.886 61.300 -0.052 0.000 1.119 89 I CB 2.245 40.184 38.000 -0.100 0.000 1.289 89 I HN 0.451 nan 8.210 nan 0.000 0.438 90 T N 6.512 121.073 114.554 0.013 0.000 2.792 90 T HA 0.657 5.008 4.350 0.001 0.000 0.280 90 T C -0.951 173.776 174.700 0.045 0.000 0.990 90 T CA -0.544 61.574 62.100 0.029 0.000 0.960 90 T CB 0.966 69.854 68.868 0.033 0.000 0.939 90 T HN 0.424 nan 8.240 nan 0.000 0.439 91 V N 2.970 122.915 119.914 0.051 0.000 2.482 91 V HA 0.887 5.007 4.120 0.001 0.000 0.295 91 V C 0.813 176.937 176.094 0.050 0.000 1.026 91 V CA 0.304 62.653 62.300 0.081 0.000 0.856 91 V CB 0.496 32.389 31.823 0.117 0.000 1.001 91 V HN 1.469 nan 8.190 nan 0.000 0.424 92 G N 4.583 113.410 108.800 0.044 0.000 2.561 92 G HA2 -0.082 3.879 3.960 0.001 0.000 0.289 92 G HA3 -0.082 3.879 3.960 0.001 0.000 0.289 92 G C 0.828 175.744 174.900 0.027 0.000 1.169 92 G CA 0.412 45.526 45.100 0.022 0.000 0.980 92 G HN 2.212 nan 8.290 nan 0.000 0.550 93 G N -0.308 108.504 108.800 0.021 0.000 3.575 93 G HA2 0.558 4.518 3.960 0.001 0.000 0.273 93 G HA3 0.558 4.518 3.960 0.001 0.000 0.273 93 G C 0.589 175.500 174.900 0.019 0.000 1.053 93 G CA 0.188 45.301 45.100 0.022 0.000 0.803 93 G HN 0.665 nan 8.290 nan 0.000 0.528 94 I N 0.392 120.972 120.570 0.017 0.000 2.764 94 I HA 0.294 4.464 4.170 0.001 0.000 0.294 94 I C -0.025 176.100 176.117 0.012 0.000 1.045 94 I CA 0.094 61.400 61.300 0.009 0.000 1.340 94 I CB 1.876 39.879 38.000 0.004 0.000 1.436 94 I HN -0.115 nan 8.210 nan 0.000 0.567 95 T N 4.661 119.220 114.554 0.008 0.000 2.930 95 T HA 0.508 4.859 4.350 0.001 0.000 0.313 95 T C -0.747 173.958 174.700 0.009 0.000 1.019 95 T CA -0.364 61.744 62.100 0.014 0.000 1.004 95 T CB 0.415 69.294 68.868 0.018 0.000 0.987 95 T HN 0.250 nan 8.240 nan 0.000 0.456 96 V N 4.023 123.942 119.914 0.008 0.000 2.769 96 V HA 0.677 4.797 4.120 0.001 0.000 0.312 96 V C 0.746 176.851 176.094 0.019 0.000 1.058 96 V CA -0.755 61.547 62.300 0.003 0.000 0.952 96 V CB 2.144 33.965 31.823 -0.002 0.000 1.019 96 V HN 0.800 nan 8.190 nan 0.000 0.445 100 M N 2.994 122.672 119.600 0.131 0.000 2.201 100 M HA 0.355 4.836 4.480 0.001 0.000 0.345 100 M C -1.043 175.331 176.300 0.124 0.000 1.352 100 M CA 0.072 55.417 55.300 0.076 0.000 1.218 100 M CB -0.490 32.125 32.600 0.024 0.000 1.512 100 M HN 0.424 nan 8.290 nan 0.000 0.447 101 F N 1.570 121.479 119.950 -0.068 0.000 2.611 101 F HA 1.037 5.564 4.527 0.000 0.000 0.374 101 F C 0.328 176.065 175.800 -0.105 0.000 1.110 101 F CA -1.264 56.682 58.000 -0.090 0.000 1.090 101 F CB 0.410 39.314 39.000 -0.159 0.000 1.388 101 F HN 0.407 nan 8.300 nan 0.000 0.501 102 G N -0.153 108.632 108.800 -0.024 0.000 2.420 102 G HA2 0.502 4.463 3.960 0.001 0.000 0.331 102 G HA3 0.502 4.463 3.960 0.001 0.000 0.331 102 G C -1.890 172.844 174.900 -0.276 0.000 1.168 102 G CA -0.692 44.274 45.100 -0.224 0.000 0.936 102 G HN 0.697 nan 8.290 nan 0.000 0.479 103 E N 0.924 120.747 120.200 -0.628 0.000 2.113 103 E HA 0.360 4.710 4.350 0.001 0.000 0.273 103 E C -0.309 175.996 176.600 -0.491 0.000 0.924 103 E CA -0.459 55.632 56.400 -0.515 0.000 0.764 103 E CB 2.018 31.200 29.700 -0.864 0.000 1.104 103 E HN 0.208 nan 8.360 nan 0.000 0.406 104 V N 3.009 122.769 119.914 -0.256 0.000 2.775 104 V HA 0.069 4.189 4.120 0.001 0.000 0.299 104 V C 1.179 177.174 176.094 -0.165 0.000 1.062 104 V CA 0.756 62.876 62.300 -0.301 0.000 1.063 104 V CB 1.459 33.004 31.823 -0.463 0.000 0.994 104 V HN 0.951 nan 8.190 nan 0.000 0.483 105 T N -0.020 114.481 114.554 -0.089 0.000 3.087 105 T HA 0.334 4.685 4.350 0.001 0.000 0.283 105 T C 0.037 174.743 174.700 0.009 0.000 0.956 105 T CA -0.243 61.893 62.100 0.060 0.000 0.894 105 T CB 0.121 69.125 68.868 0.227 0.000 1.160 105 T HN 0.495 nan 8.240 nan 0.000 0.532 106 E N 1.112 121.163 120.200 -0.248 0.000 2.373 106 E HA 0.558 4.908 4.350 0.001 0.000 0.251 106 E C -1.455 174.658 176.600 -0.812 0.000 0.923 106 E CA -0.199 55.883 56.400 -0.530 0.000 0.798 106 E CB 1.628 31.166 29.700 -0.271 0.000 1.303 106 E HN 0.391 nan 8.360 nan 0.000 0.412 107 M N 5.425 124.347 119.600 -1.131 0.000 2.125 107 M HA 0.497 4.977 4.480 0.001 0.000 0.321 107 M C -2.447 173.529 176.300 -0.540 0.000 0.983 107 M CA -2.264 52.568 55.300 -0.780 0.000 0.934 107 M CB 1.479 33.700 32.600 -0.632 0.000 1.542 107 M HN 0.184 nan 8.290 nan 0.000 0.424 108 P HA 0.043 nan 4.420 nan 0.000 0.264 108 P C -0.339 177.059 177.300 0.162 0.000 1.193 108 P CA 0.210 63.347 63.100 0.061 0.000 0.763 108 P CB 0.662 32.484 31.700 0.203 0.000 0.810 109 A N 3.627 126.530 122.820 0.138 0.000 2.209 109 A HA 0.056 4.376 4.320 0.001 0.000 0.212 109 A C 0.667 178.331 177.584 0.133 0.000 1.158 109 A CA 0.937 53.060 52.037 0.143 0.000 0.742 109 A CB -0.566 18.499 19.000 0.108 0.000 0.790 109 A HN 0.507 nan 8.150 nan 0.000 0.472 110 L N -1.081 120.221 121.223 0.131 0.000 2.845 110 L HA 0.442 4.782 4.340 0.001 0.000 0.253 110 L C -2.838 174.079 176.870 0.079 0.000 0.959 110 L CA -1.083 53.806 54.840 0.080 0.000 1.001 110 L CB 1.495 43.598 42.059 0.073 0.000 1.374 110 L HN -0.058 nan 8.230 nan 0.000 0.469 111 P HA 0.166 nan 4.420 nan 0.000 0.245 111 P C 0.897 178.135 177.300 -0.104 0.000 1.206 111 P CA 0.720 63.754 63.100 -0.109 0.000 0.781 111 P CB 0.021 31.468 31.700 -0.421 0.000 0.994 112 F N -1.174 118.779 119.950 0.006 0.000 2.569 112 F HA 0.123 4.650 4.527 0.001 0.000 0.295 112 F C 2.173 177.987 175.800 0.023 0.000 1.115 112 F CA 0.188 58.172 58.000 -0.025 0.000 1.450 112 F CB -0.572 38.391 39.000 -0.061 0.000 1.107 112 F HN -0.158 nan 8.300 nan 0.000 0.563 113 M N 0.631 120.372 119.600 0.235 0.000 2.539 113 M HA -0.104 4.377 4.480 0.001 0.000 0.261 113 M C 1.283 177.635 176.300 0.087 0.000 1.069 113 M CA 1.732 57.140 55.300 0.181 0.000 1.081 113 M CB -0.823 31.865 32.600 0.148 0.000 1.412 113 M HN 0.204 nan 8.290 nan 0.000 0.482 114 L N -0.800 120.447 121.223 0.040 0.000 2.354 114 L HA 0.306 4.646 4.340 0.001 0.000 0.212 114 L C 1.242 178.022 176.870 -0.149 0.000 1.091 114 L CA -0.051 54.757 54.840 -0.053 0.000 0.828 114 L CB -1.145 40.884 42.059 -0.049 0.000 0.973 114 L HN 0.199 nan 8.230 nan 0.000 0.461 115 A N 0.836 123.539 122.820 -0.194 0.000 2.498 115 A HA 0.048 4.368 4.320 0.001 0.000 0.239 115 A C 0.995 178.273 177.584 -0.511 0.000 1.068 115 A CA -0.018 51.682 52.037 -0.561 0.000 0.766 115 A CB 0.176 18.665 19.000 -0.851 0.000 1.003 115 A HN 0.297 nan 8.150 nan 0.000 0.497 116 E N 1.048 120.878 120.200 -0.617 0.000 2.474 116 E HA 0.120 4.471 4.350 0.001 0.000 0.195 116 E C -0.512 175.759 176.600 -0.549 0.000 1.039 116 E CA 0.217 56.289 56.400 -0.547 0.000 0.881 116 E CB -0.026 29.320 29.700 -0.591 0.000 0.970 116 E HN 0.713 nan 8.360 nan 0.000 0.486 117 F N -0.804 118.901 119.950 -0.408 0.000 2.613 117 F HA 0.459 4.987 4.527 0.001 0.000 0.342 117 F C 0.915 176.674 175.800 -0.068 0.000 1.066 117 F CA -1.177 56.567 58.000 -0.426 0.000 1.002 117 F CB 0.662 39.393 39.000 -0.447 0.000 1.319 117 F HN -0.365 nan 8.300 nan 0.000 0.495 118 D N -0.517 119.993 120.400 0.184 0.000 2.346 118 D HA 0.301 4.941 4.640 0.001 0.000 0.206 118 D C 0.759 176.925 176.300 -0.223 0.000 1.001 118 D CA 0.770 54.780 54.000 0.017 0.000 0.871 118 D CB 0.926 41.868 40.800 0.235 0.000 0.943 118 D HN 0.762 nan 8.370 nan 0.000 0.518 119 G N 0.064 108.737 108.800 -0.213 0.000 2.664 119 G HA2 0.447 4.408 3.960 0.001 0.000 0.303 119 G HA3 0.447 4.408 3.960 0.001 0.000 0.303 119 G C -1.868 172.513 174.900 -0.866 0.000 1.243 119 G CA -0.226 44.312 45.100 -0.936 0.000 0.826 119 G HN 0.078 nan 8.290 nan 0.000 0.498 120 V N -0.759 118.454 119.914 -1.168 0.000 2.888 120 V HA 0.745 4.865 4.120 0.001 0.000 0.309 120 V C -1.384 174.363 176.094 -0.578 0.000 1.114 120 V CA -0.685 61.147 62.300 -0.779 0.000 0.940 120 V CB 1.959 33.433 31.823 -0.581 0.000 1.021 120 V HN 0.771 nan 8.190 nan 0.000 0.426 121 V N 6.114 125.740 119.914 -0.480 0.000 2.326 121 V HA 0.636 4.756 4.120 0.001 0.000 0.281 121 V C 0.882 176.896 176.094 -0.134 0.000 1.015 121 V CA 0.116 62.221 62.300 -0.325 0.000 0.823 121 V CB 1.250 32.791 31.823 -0.470 0.000 1.009 121 V HN 1.132 nan 8.190 nan 0.000 0.436 122 G N 5.247 114.030 108.800 -0.029 0.000 2.378 122 G HA2 0.390 4.350 3.960 0.001 0.000 0.255 122 G HA3 0.390 4.350 3.960 0.001 0.000 0.255 122 G C 0.425 175.339 174.900 0.023 0.000 1.270 122 G CA -0.416 44.699 45.100 0.026 0.000 0.876 122 G HN 0.567 nan 8.290 nan 0.000 0.521 123 M N 2.998 122.600 119.600 0.002 0.000 2.560 123 M HA 0.207 4.687 4.480 0.001 0.000 0.297 123 M C 1.085 177.489 176.300 0.173 0.000 1.201 123 M CA -0.397 54.849 55.300 -0.090 0.000 0.973 123 M CB 0.378 32.803 32.600 -0.291 0.000 1.401 123 M HN 0.526 nan 8.290 nan 0.000 0.497 124 G N -0.158 108.782 108.800 0.233 0.000 2.537 124 G HA2 0.631 4.592 3.960 0.001 0.000 0.297 124 G HA3 0.631 4.592 3.960 0.001 0.000 0.297 124 G C -0.449 174.646 174.900 0.324 0.000 1.310 124 G CA -0.561 44.766 45.100 0.378 0.000 1.027 124 G HN 0.190 nan 8.290 nan 0.000 0.505 125 F N -1.467 118.477 119.950 -0.010 0.000 2.213 125 F HA 0.338 4.865 4.527 0.001 0.000 0.297 125 F C 1.815 177.626 175.800 0.019 0.000 1.094 125 F CA -0.658 57.330 58.000 -0.021 0.000 1.121 125 F CB 0.877 39.803 39.000 -0.124 0.000 1.622 125 F HN 0.188 nan 8.300 nan 0.000 0.521 126 I N 0.138 120.829 120.570 0.201 0.000 2.876 126 I HA -0.117 4.054 4.170 0.001 0.000 0.264 126 I C 1.543 177.720 176.117 0.101 0.000 1.204 126 I CA 0.942 62.310 61.300 0.115 0.000 1.485 126 I CB -0.140 37.908 38.000 0.080 0.000 1.103 126 I HN 0.606 nan 8.210 nan 0.000 0.446 127 E N 0.591 120.860 120.200 0.115 0.000 2.204 127 E HA -0.185 4.166 4.350 0.001 0.000 0.194 127 E C 1.630 178.262 176.600 0.054 0.000 0.989 127 E CA 0.874 57.311 56.400 0.063 0.000 0.824 127 E CB 0.008 29.724 29.700 0.026 0.000 0.756 127 E HN 0.481 nan 8.360 nan 0.000 0.477 128 Q N -0.493 119.355 119.800 0.080 0.000 2.280 128 Q HA 0.291 4.631 4.340 0.001 0.000 0.201 128 Q C -0.278 175.772 176.000 0.084 0.000 0.890 128 Q CA -0.092 55.756 55.803 0.074 0.000 0.947 128 Q CB 0.955 29.753 28.738 0.099 0.000 1.081 128 Q HN 0.101 nan 8.270 nan 0.000 0.502 129 A N 1.057 123.925 122.820 0.080 0.000 2.354 129 A HA 0.324 4.644 4.320 0.001 0.000 0.269 129 A C -0.149 177.463 177.584 0.046 0.000 1.109 129 A CA -0.450 51.632 52.037 0.074 0.000 0.800 129 A CB 0.250 19.291 19.000 0.069 0.000 1.045 129 A HN 0.160 nan 8.150 nan 0.000 0.489 130 I N 2.496 123.088 120.570 0.036 0.000 2.406 130 I HA 0.398 4.569 4.170 0.001 0.000 0.293 130 I C 1.309 177.427 176.117 0.001 0.000 1.101 130 I CA 1.704 63.005 61.300 0.002 0.000 1.334 130 I CB 0.354 38.337 38.000 -0.029 0.000 1.421 130 I HN 1.016 nan 8.210 nan 0.000 0.513 131 G N 5.437 114.236 108.800 -0.001 0.000 2.192 131 G HA2 -0.257 3.703 3.960 0.001 0.000 0.193 131 G HA3 -0.257 3.703 3.960 0.001 0.000 0.193 131 G C 0.737 175.640 174.900 0.005 0.000 0.999 131 G CA -0.091 45.007 45.100 -0.004 0.000 0.659 131 G HN 0.754 nan 8.290 nan 0.000 0.503 132 R N -1.096 119.414 120.500 0.016 0.000 3.188 132 R HA -0.087 4.253 4.340 0.001 0.000 0.247 132 R C -0.783 175.530 176.300 0.021 0.000 0.918 132 R CA 0.852 56.965 56.100 0.022 0.000 0.629 132 R CB -1.765 28.545 30.300 0.016 0.000 1.087 132 R HN 0.796 nan 8.270 nan 0.000 0.462 133 V N 2.872 122.801 119.914 0.026 0.000 2.357 133 V HA 0.237 4.358 4.120 0.001 0.000 0.284 133 V C 0.518 176.632 176.094 0.034 0.000 1.018 133 V CA -0.189 62.124 62.300 0.023 0.000 0.841 133 V CB 1.939 33.775 31.823 0.022 0.000 0.991 133 V HN 0.484 nan 8.190 nan 0.000 0.437 134 T N 9.099 123.669 114.554 0.028 0.000 2.778 134 T HA 0.091 4.441 4.350 0.001 0.000 0.282 134 T C -2.183 172.539 174.700 0.036 0.000 0.983 134 T CA -0.196 61.921 62.100 0.029 0.000 1.193 134 T CB 0.241 69.120 68.868 0.018 0.000 0.938 134 T HN 0.489 nan 8.240 nan 0.000 0.523 135 P HA 0.316 nan 4.420 nan 0.000 0.276 135 P C 1.179 178.503 177.300 0.040 0.000 1.261 135 P CA -0.794 62.337 63.100 0.053 0.000 0.800 135 P CB 0.736 32.479 31.700 0.071 0.000 1.066 136 I N -0.365 120.233 120.570 0.046 0.000 2.264 136 I HA -0.237 3.933 4.170 0.001 0.000 0.248 136 I C 1.914 178.056 176.117 0.043 0.000 1.111 136 I CA 1.468 62.789 61.300 0.034 0.000 1.382 136 I CB -0.224 37.797 38.000 0.035 0.000 1.060 136 I HN 0.200 nan 8.210 nan 0.000 0.418 137 F N 1.185 121.077 119.950 -0.096 0.000 2.259 137 F HA -0.180 4.347 4.527 0.001 0.000 0.298 137 F C 1.849 177.615 175.800 -0.056 0.000 1.088 137 F CA 1.486 59.419 58.000 -0.111 0.000 1.358 137 F CB -0.073 38.804 39.000 -0.206 0.000 1.040 137 F HN 0.115 nan 8.300 nan 0.000 0.505 138 D N -0.208 120.182 120.400 -0.016 0.000 2.144 138 D HA -0.180 4.461 4.640 0.001 0.000 0.200 138 D C 1.937 178.172 176.300 -0.109 0.000 0.978 138 D CA 0.973 54.933 54.000 -0.066 0.000 0.833 138 D CB -0.311 40.481 40.800 -0.012 0.000 0.961 138 D HN 0.192 nan 8.370 nan 0.000 0.470 139 N N 0.120 118.769 118.700 -0.086 0.000 2.188 139 N HA -0.058 4.682 4.740 0.001 0.000 0.184 139 N C 1.849 177.289 175.510 -0.116 0.000 1.018 139 N CA 0.567 53.572 53.050 -0.074 0.000 0.858 139 N CB 0.073 38.537 38.487 -0.038 0.000 0.989 139 N HN 0.256 nan 8.380 nan 0.000 0.426 140 I N 0.816 121.270 120.570 -0.194 0.000 2.193 140 I HA -0.185 3.985 4.170 0.001 0.000 0.240 140 I C 1.759 177.710 176.117 -0.277 0.000 1.084 140 I CA 0.541 61.697 61.300 -0.240 0.000 1.365 140 I CB -0.101 37.704 38.000 -0.326 0.000 1.064 140 I HN 0.008 nan 8.210 nan 0.000 0.410 141 I N 1.052 121.369 120.570 -0.422 0.000 2.761 141 I HA -0.226 3.945 4.170 0.001 0.000 0.266 141 I C 2.473 178.494 176.117 -0.160 0.000 1.239 141 I CA 1.509 62.613 61.300 -0.326 0.000 1.451 141 I CB -1.240 36.547 38.000 -0.354 0.000 1.096 141 I HN 0.318 nan 8.210 nan 0.000 0.465 142 S N -1.379 114.244 115.700 -0.130 0.000 2.524 142 S HA -0.016 4.454 4.470 0.001 0.000 0.215 142 S C 1.665 176.229 174.600 -0.060 0.000 0.986 142 S CA -0.172 57.984 58.200 -0.074 0.000 0.911 142 S CB -0.015 63.149 63.200 -0.059 0.000 0.805 142 S HN 0.376 nan 8.310 nan 0.000 0.501 143 Q N 0.969 120.727 119.800 -0.070 0.000 2.488 143 Q HA 0.241 4.581 4.340 0.001 0.000 0.211 143 Q C 1.606 177.583 176.000 -0.039 0.000 0.967 143 Q CA 1.006 56.781 55.803 -0.048 0.000 0.926 143 Q CB -0.491 28.215 28.738 -0.054 0.000 0.992 143 Q HN 0.786 nan 8.270 nan 0.000 0.506 144 G N -0.992 107.780 108.800 -0.046 0.000 3.909 144 G HA2 -0.429 3.532 3.960 0.001 0.000 0.218 144 G HA3 -0.429 3.532 3.960 0.001 0.000 0.218 144 G C 0.958 175.844 174.900 -0.023 0.000 1.404 144 G CA 0.273 45.357 45.100 -0.027 0.000 0.905 144 G HN 0.256 nan 8.290 nan 0.000 0.589 145 V N 2.570 122.471 119.914 -0.022 0.000 2.311 145 V HA -0.225 3.895 4.120 0.001 0.000 0.259 145 V C 2.156 178.244 176.094 -0.011 0.000 1.086 145 V CA 2.384 64.676 62.300 -0.015 0.000 1.078 145 V CB -0.756 31.054 31.823 -0.022 0.000 0.668 145 V HN 0.550 nan 8.190 nan 0.000 0.452 146 L N -0.366 120.842 121.223 -0.025 0.000 2.474 146 L HA 0.092 4.432 4.340 0.001 0.000 0.259 146 L C 1.716 178.607 176.870 0.034 0.000 1.232 146 L CA -0.119 54.728 54.840 0.012 0.000 0.821 146 L CB -0.068 42.011 42.059 0.035 0.000 1.108 146 L HN -0.016 nan 8.230 nan 0.000 0.495 147 K N 0.541 120.975 120.400 0.056 0.000 2.243 147 K HA 0.048 4.368 4.320 0.001 0.000 0.201 147 K C -0.230 176.411 176.600 0.068 0.000 1.051 147 K CA 0.782 57.102 56.287 0.055 0.000 0.970 147 K CB 0.068 32.600 32.500 0.055 0.000 0.755 147 K HN 0.708 nan 8.250 nan 0.000 0.465 148 E N -0.785 119.475 120.200 0.099 0.000 2.363 148 E HA 0.153 4.503 4.350 0.001 0.000 0.281 148 E C -1.478 175.238 176.600 0.194 0.000 0.953 148 E CA -0.581 55.887 56.400 0.114 0.000 0.778 148 E CB 0.776 30.529 29.700 0.089 0.000 1.220 148 E HN -0.287 nan 8.360 nan 0.000 0.431 149 D N 1.557 122.069 120.400 0.188 0.000 2.817 149 D HA 0.130 4.770 4.640 0.001 0.000 0.226 149 D C -1.117 175.377 176.300 0.324 0.000 1.080 149 D CA 0.650 54.829 54.000 0.299 0.000 1.114 149 D CB 0.022 40.930 40.800 0.179 0.000 1.159 149 D HN 0.219 nan 8.370 nan 0.000 0.449 150 V N 1.311 121.428 119.914 0.338 0.000 3.114 150 V HA 0.700 4.821 4.120 0.001 0.000 0.308 150 V C -1.157 174.988 176.094 0.086 0.000 1.168 150 V CA -0.926 61.429 62.300 0.091 0.000 1.015 150 V CB 2.118 33.969 31.823 0.047 0.000 1.050 150 V HN 0.153 nan 8.190 nan 0.000 0.433 151 F N 0.662 120.540 119.950 -0.121 0.000 2.639 151 F HA 0.822 5.349 4.527 0.000 0.000 0.320 151 F C -0.741 175.031 175.800 -0.046 0.000 1.128 151 F CA -0.584 57.322 58.000 -0.156 0.000 1.037 151 F CB 1.158 39.947 39.000 -0.351 0.000 1.288 151 F HN 0.264 nan 8.300 nan 0.000 0.463 152 S N 1.874 117.567 115.700 -0.012 0.000 2.677 152 S HA 0.860 5.330 4.470 0.001 0.000 0.304 152 S C -1.639 172.823 174.600 -0.231 0.000 1.108 152 S CA -0.635 57.529 58.200 -0.060 0.000 0.944 152 S CB 1.528 64.722 63.200 -0.010 0.000 1.127 152 S HN 0.525 nan 8.310 nan 0.000 0.511 153 F N 1.509 121.237 119.950 -0.370 0.000 2.565 153 F HA 0.529 5.056 4.527 0.001 0.000 0.313 153 F C -0.997 174.396 175.800 -0.678 0.000 1.091 153 F CA -0.715 57.031 58.000 -0.424 0.000 0.915 153 F CB 1.709 40.456 39.000 -0.421 0.000 1.208 153 F HN 0.546 nan 8.300 nan 0.000 0.453 154 Y N 3.599 123.660 120.300 -0.399 0.000 2.354 154 Y HA 0.554 5.104 4.550 0.001 0.000 0.330 154 Y C -2.247 173.684 175.900 0.052 0.000 1.011 154 Y CA -1.426 56.524 58.100 -0.250 0.000 1.099 154 Y CB 0.796 39.160 38.460 -0.160 0.000 1.179 154 Y HN 0.454 nan 8.280 nan 0.000 0.442 155 Y N 6.548 126.437 120.300 -0.685 0.000 2.326 155 Y HA 0.252 4.802 4.550 0.001 0.000 0.331 155 Y C 0.259 175.808 175.900 -0.586 0.000 0.962 155 Y CA -1.851 55.839 58.100 -0.682 0.000 1.167 155 Y CB 1.090 39.075 38.460 -0.793 0.000 1.148 155 Y HN 0.786 nan 8.280 nan 0.000 0.463 156 N N 3.890 122.369 118.700 -0.368 0.000 2.273 156 N HA 0.004 4.744 4.740 0.001 0.000 0.227 156 N C -0.224 175.335 175.510 0.080 0.000 1.292 156 N CA -0.084 52.903 53.050 -0.105 0.000 0.875 156 N CB 1.029 39.549 38.487 0.054 0.000 1.105 156 N HN 0.550 nan 8.380 nan 0.000 0.434 157 R N -0.345 120.196 120.500 0.067 0.000 2.546 157 R HA 0.062 4.403 4.340 0.001 0.000 0.266 157 R C -0.251 176.081 176.300 0.053 0.000 1.086 157 R CA -0.646 55.501 56.100 0.079 0.000 1.160 157 R CB 0.052 30.388 30.300 0.059 0.000 1.138 157 R HN 0.702 nan 8.270 nan 0.000 0.567 158 D N 0.503 120.930 120.400 0.045 0.000 2.429 158 D HA 0.221 4.862 4.640 0.001 0.000 0.253 158 D C -0.526 175.777 176.300 0.004 0.000 1.294 158 D CA 0.398 54.393 54.000 -0.007 0.000 1.063 158 D CB -0.237 40.546 40.800 -0.028 0.000 1.096 158 D HN 0.703 nan 8.370 nan 0.000 0.516 159 S N 0.665 116.370 115.700 0.007 0.000 0.000 159 S HA 0.702 5.172 4.470 0.001 0.000 0.000 159 S C -0.487 nan 174.600 nan 0.000 0.000 159 S CA -0.604 nan 58.200 nan 0.000 0.000 159 S CB 0.891 nan 63.200 nan 0.000 0.000 159 S HN 0.400 nan 8.310 nan 0.000 0.000 160 S N -1.148 114.571 115.700 0.031 0.000 0.000 160 S HA 0.555 5.025 4.470 0.001 0.000 0.000 160 S C -0.178 174.462 174.600 0.066 0.000 0.000 160 S CA 0.171 58.402 58.200 0.051 0.000 0.000 160 S CB 0.775 63.998 63.200 0.039 0.000 0.000 160 S HN 1.768 nan 8.310 nan 0.000 0.000 161 L N 1.247 122.534 121.223 0.106 0.000 2.435 161 L HA 0.700 5.040 4.340 0.001 0.000 0.195 161 L C 1.484 178.402 176.870 0.079 0.000 1.072 161 L CA 2.524 57.434 54.840 0.116 0.000 0.833 161 L CB -0.626 41.559 42.059 0.210 0.000 1.081 161 L HN 1.231 nan 8.230 nan 0.000 0.485 162 G N -1.291 107.559 108.800 0.084 0.000 2.799 162 G HA2 0.219 4.179 3.960 0.001 0.000 0.200 162 G HA3 0.219 4.179 3.960 0.001 0.000 0.200 162 G C 0.722 175.659 174.900 0.061 0.000 1.206 162 G CA -0.227 44.886 45.100 0.023 0.000 0.827 162 G HN 1.339 nan 8.290 nan 0.000 0.511 163 G N -0.936 107.921 108.800 0.094 0.000 2.337 163 G HA2 0.602 4.562 3.960 0.001 0.000 0.298 163 G HA3 0.602 4.562 3.960 0.001 0.000 0.298 163 G C -1.670 173.343 174.900 0.188 0.000 1.335 163 G CA 0.764 45.913 45.100 0.082 0.000 0.875 163 G HN 1.162 nan 8.290 nan 0.000 0.579 164 Q N -0.629 119.280 119.800 0.182 0.000 2.426 164 Q HA 0.592 4.933 4.340 0.001 0.000 0.278 164 Q C -1.579 174.326 176.000 -0.158 0.000 1.007 164 Q CA -0.811 55.031 55.803 0.063 0.000 0.850 164 Q CB 2.324 31.173 28.738 0.186 0.000 1.427 164 Q HN 0.652 nan 8.270 nan 0.000 0.391 165 I N 2.106 122.491 120.570 -0.310 0.000 2.525 165 I HA 0.481 4.652 4.170 0.001 0.000 0.301 165 I C -0.544 175.413 176.117 -0.266 0.000 0.992 165 I CA -1.122 59.850 61.300 -0.546 0.000 1.162 165 I CB 2.097 39.619 38.000 -0.797 0.000 1.332 165 I HN 0.333 nan 8.210 nan 0.000 0.458 166 V N 6.680 126.490 119.914 -0.173 0.000 2.376 166 V HA 0.342 4.462 4.120 0.001 0.000 0.287 166 V C -0.075 176.034 176.094 0.026 0.000 1.015 166 V CA -0.562 61.726 62.300 -0.021 0.000 0.834 166 V CB 1.432 33.308 31.823 0.087 0.000 1.001 166 V HN 0.451 nan 8.190 nan 0.000 0.428 167 L N 4.687 125.934 121.223 0.040 0.000 2.319 167 L HA 0.684 5.024 4.340 0.001 0.000 0.280 167 L C 1.321 178.318 176.870 0.213 0.000 1.099 167 L CA 0.650 55.602 54.840 0.186 0.000 0.828 167 L CB 0.712 42.870 42.059 0.164 0.000 1.150 167 L HN 0.916 nan 8.230 nan 0.000 0.442 168 G N 1.803 110.778 108.800 0.291 0.000 2.231 168 G HA2 0.009 3.969 3.960 0.001 0.000 0.206 168 G HA3 0.009 3.969 3.960 0.001 0.000 0.206 168 G C 0.222 175.225 174.900 0.171 0.000 0.996 168 G CA -0.206 45.029 45.100 0.225 0.000 0.645 168 G HN 1.220 nan 8.290 nan 0.000 0.498 169 G N -1.106 107.790 108.800 0.159 0.000 2.441 169 G HA2 0.745 4.705 3.960 0.001 0.000 0.225 169 G HA3 0.745 4.705 3.960 0.001 0.000 0.225 169 G C -0.436 174.575 174.900 0.185 0.000 1.200 169 G CA 1.061 46.248 45.100 0.145 0.000 0.947 169 G HN 1.935 nan 8.290 nan 0.000 0.484 170 S N -0.920 114.936 115.700 0.260 0.000 2.667 170 S HA 0.735 5.205 4.470 0.001 0.000 0.292 170 S C -1.911 172.920 174.600 0.385 0.000 1.126 170 S CA 0.120 58.576 58.200 0.426 0.000 0.881 170 S CB 2.533 66.080 63.200 0.577 0.000 1.132 170 S HN 1.184 nan 8.310 nan 0.000 0.492 171 D N 0.025 120.687 120.400 0.437 0.000 2.757 171 D HA 0.565 5.205 4.640 0.001 0.000 0.249 171 D C -2.500 173.833 176.300 0.054 0.000 1.168 171 D CA -2.081 52.042 54.000 0.205 0.000 0.870 171 D CB 2.222 43.161 40.800 0.231 0.000 1.411 171 D HN 0.203 nan 8.370 nan 0.000 0.525 172 P HA 0.011 nan 4.420 nan 0.000 0.241 172 P C 0.611 177.578 177.300 -0.555 0.000 1.191 172 P CA 0.504 63.235 63.100 -0.614 0.000 0.771 172 P CB 0.356 31.734 31.700 -0.536 0.000 0.929 173 Q N -1.882 117.687 119.800 -0.385 0.000 2.488 173 Q HA -0.083 4.257 4.340 0.001 0.000 0.211 173 Q C 0.763 176.417 176.000 -0.577 0.000 0.967 173 Q CA 1.157 56.682 55.803 -0.464 0.000 0.926 173 Q CB -0.780 27.686 28.738 -0.453 0.000 0.992 173 Q HN 0.514 nan 8.270 nan 0.000 0.506 174 H N -1.227 117.661 119.070 -0.303 0.000 2.512 174 H HA 0.215 4.771 4.556 0.001 0.000 0.276 174 H C -1.143 174.099 175.328 -0.143 0.000 1.126 174 H CA -0.601 55.273 56.048 -0.288 0.000 1.060 174 H CB 0.454 30.017 29.762 -0.331 0.000 1.646 174 H HN 0.142 nan 8.280 nan 0.000 0.571 175 Y N -1.192 118.920 120.300 -0.313 0.000 2.609 175 Y HA 0.356 4.906 4.550 0.001 0.000 0.336 175 Y C -1.333 174.400 175.900 -0.279 0.000 1.129 175 Y CA -1.656 56.241 58.100 -0.337 0.000 1.040 175 Y CB 0.957 39.043 38.460 -0.623 0.000 1.310 175 Y HN 0.003 nan 8.280 nan 0.000 0.460 176 E N 1.717 121.910 120.200 -0.010 0.000 2.183 176 E HA 0.710 5.060 4.350 0.001 0.000 0.271 176 E C 0.030 176.584 176.600 -0.075 0.000 0.919 176 E CA -0.696 55.640 56.400 -0.105 0.000 0.781 176 E CB 2.069 31.715 29.700 -0.090 0.000 1.140 176 E HN 1.561 nan 8.360 nan 0.000 0.402 177 G N 2.142 110.866 108.800 -0.127 0.000 2.483 177 G HA2 -0.187 3.774 3.960 0.001 0.000 0.521 177 G HA3 -0.187 3.774 3.960 0.001 0.000 0.521 177 G C -1.315 173.517 174.900 -0.113 0.000 1.278 177 G CA -0.472 44.568 45.100 -0.100 0.000 0.965 177 G HN 0.742 nan 8.290 nan 0.000 0.504 178 N N -0.873 117.733 118.700 -0.156 0.000 2.342 178 N HA 0.693 5.434 4.740 0.001 0.000 0.293 178 N C 0.109 175.400 175.510 -0.366 0.000 1.026 178 N CA -0.768 52.189 53.050 -0.155 0.000 0.857 178 N CB 0.753 39.230 38.487 -0.017 0.000 1.256 178 N HN 0.428 nan 8.380 nan 0.000 0.484 179 F N 1.279 121.073 119.950 -0.259 0.000 2.539 179 F HA 0.101 4.629 4.527 0.000 0.000 0.340 179 F C 0.652 176.053 175.800 -0.665 0.000 1.185 179 F CA 0.409 58.108 58.000 -0.501 0.000 1.333 179 F CB 0.428 39.085 39.000 -0.571 0.000 1.152 179 F HN 0.429 nan 8.300 nan 0.000 0.602 180 H N 0.406 119.457 119.070 -0.031 0.000 2.539 180 H HA 0.325 4.881 4.556 0.001 0.000 0.332 180 H C -1.265 173.871 175.328 -0.320 0.000 1.031 180 H CA -0.842 55.191 56.048 -0.025 0.000 1.206 180 H CB 0.882 30.721 29.762 0.128 0.000 1.446 180 H HN 0.427 nan 8.280 nan 0.000 0.496 181 Y N 2.507 122.885 120.300 0.131 0.000 2.376 181 Y HA 0.337 4.887 4.550 0.001 0.000 0.325 181 Y C 0.050 175.951 175.900 0.002 0.000 1.199 181 Y CA -0.928 57.150 58.100 -0.037 0.000 1.206 181 Y CB 1.155 39.583 38.460 -0.054 0.000 1.229 181 Y HN 0.417 nan 8.280 nan 0.000 0.480 182 I N 2.895 123.521 120.570 0.094 0.000 2.497 182 I HA 0.126 4.297 4.170 0.001 0.000 0.284 182 I C -0.924 175.215 176.117 0.038 0.000 1.060 182 I CA -1.274 60.067 61.300 0.068 0.000 1.071 182 I CB 1.094 39.097 38.000 0.005 0.000 1.216 182 I HN 0.686 nan 8.210 nan 0.000 0.442 183 N N 5.847 124.579 118.700 0.053 0.000 2.454 183 N HA 0.051 4.792 4.740 0.001 0.000 0.260 183 N C -0.462 175.060 175.510 0.020 0.000 1.218 183 N CA -0.308 52.763 53.050 0.034 0.000 0.904 183 N CB 0.705 39.208 38.487 0.027 0.000 1.065 183 N HN 0.360 nan 8.380 nan 0.000 0.462 184 L N 2.792 124.026 121.223 0.019 0.000 2.534 184 L HA 0.078 4.418 4.340 0.001 0.000 0.271 184 L C 1.431 178.279 176.870 -0.037 0.000 1.178 184 L CA 0.405 55.240 54.840 -0.008 0.000 0.907 184 L CB -0.223 41.812 42.059 -0.040 0.000 1.164 184 L HN 0.768 nan 8.230 nan 0.000 0.482 185 I N 4.159 124.705 120.570 -0.040 0.000 3.176 185 I HA -0.125 4.046 4.170 0.001 0.000 0.275 185 I C 0.163 176.241 176.117 -0.065 0.000 1.298 185 I CA 0.508 61.784 61.300 -0.040 0.000 1.445 185 I CB -0.380 37.604 38.000 -0.026 0.000 1.075 185 I HN 0.720 nan 8.210 nan 0.000 0.482 186 K N -0.837 119.499 120.400 -0.108 0.000 2.890 186 K HA -0.001 4.319 4.320 0.001 0.000 0.327 186 K C -0.447 176.002 176.600 -0.251 0.000 1.257 186 K CA -0.489 55.715 56.287 -0.138 0.000 1.036 186 K CB -0.538 31.889 32.500 -0.121 0.000 1.344 186 K HN -0.245 nan 8.250 nan 0.000 0.425 187 T N 0.792 115.173 114.554 -0.287 0.000 2.906 187 T HA 0.374 4.724 4.350 0.001 0.000 0.320 187 T C 1.338 175.646 174.700 -0.654 0.000 1.088 187 T CA 2.456 64.236 62.100 -0.533 0.000 1.120 187 T CB 0.201 68.915 68.868 -0.257 0.000 1.000 187 T HN 1.114 nan 8.240 nan 0.000 0.550 188 G N 2.330 110.393 108.800 -1.229 0.000 2.612 188 G HA2 -0.125 3.835 3.960 0.001 0.000 0.200 188 G HA3 -0.125 3.835 3.960 0.001 0.000 0.200 188 G C -0.202 174.317 174.900 -0.636 0.000 1.053 188 G CA -0.059 44.644 45.100 -0.661 0.000 0.707 188 G HN 1.312 nan 8.290 nan 0.000 0.497 189 V N -2.219 117.307 119.914 -0.647 0.000 2.876 189 V HA 0.695 4.815 4.120 0.001 0.000 0.312 189 V C -0.385 175.489 176.094 -0.367 0.000 1.085 189 V CA -1.098 61.005 62.300 -0.329 0.000 0.945 189 V CB 1.652 33.412 31.823 -0.105 0.000 1.017 189 V HN 0.354 nan 8.190 nan 0.000 0.428 190 W N 2.117 123.423 121.300 0.010 0.000 1.496 190 W HA 0.498 5.159 4.660 0.000 0.000 0.422 190 W C 0.517 177.077 176.519 0.068 0.000 0.638 190 W CA 0.045 57.459 57.345 0.115 0.000 2.105 190 W CB 0.228 29.839 29.460 0.251 0.000 1.639 190 W HN 0.652 nan 8.180 nan 0.000 0.304 191 Q N 2.305 122.201 119.800 0.160 0.000 2.365 191 Q HA 0.641 4.981 4.340 0.001 0.000 0.269 191 Q C -0.286 175.748 176.000 0.057 0.000 1.061 191 Q CA -0.652 55.208 55.803 0.095 0.000 0.816 191 Q CB 1.866 30.634 28.738 0.050 0.000 1.325 191 Q HN 0.452 nan 8.270 nan 0.000 0.446 192 I N -0.966 119.627 120.570 0.039 0.000 3.617 192 I HA 0.605 4.775 4.170 0.001 0.000 0.283 192 I C -0.859 175.263 176.117 0.008 0.000 1.160 192 I CA -1.267 60.046 61.300 0.021 0.000 1.084 192 I CB 1.506 39.518 38.000 0.020 0.000 1.365 192 I HN 0.507 nan 8.210 nan 0.000 0.494 193 Q N 1.536 121.336 119.800 -0.000 0.000 2.282 193 Q HA 0.616 4.957 4.340 0.001 0.000 0.260 193 Q C -1.215 174.773 176.000 -0.021 0.000 0.964 193 Q CA -0.498 55.301 55.803 -0.008 0.000 0.880 193 Q CB 1.869 30.600 28.738 -0.011 0.000 1.286 193 Q HN 0.708 nan 8.270 nan 0.000 0.445 194 M N 3.654 123.229 119.600 -0.042 0.000 2.253 194 M HA 0.411 4.891 4.480 0.001 0.000 0.314 194 M C -0.923 175.328 176.300 -0.082 0.000 1.019 194 M CA -0.370 54.892 55.300 -0.062 0.000 0.932 194 M CB 1.306 33.837 32.600 -0.114 0.000 1.606 194 M HN 0.697 nan 8.290 nan 0.000 0.430 195 K N 2.868 123.208 120.400 -0.100 0.000 2.504 195 K HA 0.469 4.789 4.320 0.001 0.000 0.199 195 K C -0.005 176.508 176.600 -0.144 0.000 1.028 195 K CA -0.040 56.138 56.287 -0.182 0.000 1.164 195 K CB 0.218 32.479 32.500 -0.399 0.000 0.877 195 K HN 0.815 nan 8.250 nan 0.000 0.508 196 G N 0.077 108.834 108.800 -0.072 0.000 2.226 196 G HA2 0.134 4.094 3.960 0.001 0.000 0.257 196 G HA3 0.134 4.094 3.960 0.001 0.000 0.257 196 G C -1.571 173.275 174.900 -0.091 0.000 1.732 196 G CA -1.049 44.022 45.100 -0.048 0.000 0.914 196 G HN -0.059 nan 8.290 nan 0.000 0.742 197 V N 1.127 120.938 119.914 -0.171 0.000 2.448 197 V HA 0.817 4.937 4.120 0.001 0.000 0.295 197 V C 0.384 176.354 176.094 -0.206 0.000 1.025 197 V CA -0.380 61.723 62.300 -0.328 0.000 0.859 197 V CB 1.718 33.233 31.823 -0.513 0.000 0.988 197 V HN 1.290 nan 8.190 nan 0.000 0.431 198 S N 4.823 120.378 115.700 -0.241 0.000 2.596 198 S HA 0.663 5.134 4.470 0.001 0.000 0.318 198 S C -0.831 173.661 174.600 -0.181 0.000 1.097 198 S CA -0.517 57.593 58.200 -0.150 0.000 1.080 198 S CB 1.265 64.411 63.200 -0.090 0.000 0.991 198 S HN 0.506 nan 8.310 nan 0.000 0.471 199 V N 5.329 125.160 119.914 -0.137 0.000 2.407 199 V HA 0.720 4.841 4.120 0.001 0.000 0.278 199 V C 1.706 177.757 176.094 -0.072 0.000 1.037 199 V CA 0.222 62.450 62.300 -0.120 0.000 0.900 199 V CB 0.087 31.857 31.823 -0.090 0.000 0.983 199 V HN 1.332 nan 8.190 nan 0.000 0.459 200 G N 4.698 113.464 108.800 -0.056 0.000 2.665 200 G HA2 -0.380 3.580 3.960 0.001 0.000 0.326 200 G HA3 -0.380 3.580 3.960 0.001 0.000 0.326 200 G C 1.269 176.151 174.900 -0.030 0.000 1.231 200 G CA 1.061 46.147 45.100 -0.024 0.000 0.992 200 G HN 0.803 nan 8.290 nan 0.000 0.549 201 S N 0.114 115.802 115.700 -0.021 0.000 2.387 201 S HA 0.323 4.793 4.470 0.001 0.000 0.221 201 S C 1.242 175.830 174.600 -0.021 0.000 1.041 201 S CA 1.380 59.569 58.200 -0.018 0.000 0.959 201 S CB -0.281 62.914 63.200 -0.009 0.000 0.843 201 S HN 1.383 nan 8.310 nan 0.000 0.488 202 S N 0.820 116.509 115.700 -0.019 0.000 2.501 202 S HA 0.377 4.847 4.470 0.001 0.000 0.301 202 S C -0.268 174.320 174.600 -0.021 0.000 1.096 202 S CA -0.551 57.640 58.200 -0.015 0.000 1.063 202 S CB 1.399 64.595 63.200 -0.007 0.000 1.042 202 S HN 0.153 nan 8.310 nan 0.000 0.494 203 T N 3.360 117.907 114.554 -0.012 0.000 2.642 203 T HA 0.020 4.370 4.350 0.001 0.000 0.258 203 T C 1.095 175.787 174.700 -0.014 0.000 1.022 203 T CA 0.178 62.270 62.100 -0.014 0.000 1.266 203 T CB -1.202 67.668 68.868 0.004 0.000 0.987 203 T HN 0.532 nan 8.240 nan 0.000 0.518 204 L N 4.462 125.669 121.223 -0.027 0.000 2.022 204 L HA 0.315 4.655 4.340 0.001 0.000 0.204 204 L C 1.464 178.336 176.870 0.004 0.000 1.076 204 L CA 0.722 55.555 54.840 -0.012 0.000 0.749 204 L CB -0.341 41.710 42.059 -0.013 0.000 0.903 204 L HN 0.473 nan 8.230 nan 0.000 0.439 205 L N -1.077 120.146 121.223 0.000 0.000 2.299 205 L HA 0.171 4.512 4.340 0.001 0.000 0.268 205 L C 0.725 177.614 176.870 0.032 0.000 1.012 205 L CA -0.482 54.385 54.840 0.044 0.000 0.816 205 L CB 1.900 44.017 42.059 0.096 0.000 1.355 205 L HN 0.509 nan 8.230 nan 0.000 0.457 206 c N 1.297 119.947 118.600 0.084 0.000 4.233 206 c HA -0.166 4.404 4.570 0.001 0.000 0.292 206 c C 0.358 174.455 174.090 0.011 0.000 1.469 206 c CA 0.309 56.680 56.329 0.070 0.000 2.013 206 c CB -2.730 39.822 42.510 0.070 0.000 1.282 206 c HN 0.845 nan 8.230 nan 0.000 0.796 207 E N 1.227 121.432 120.200 0.009 0.000 2.418 207 E HA 0.398 4.749 4.350 0.001 0.000 0.261 207 E C 0.753 177.348 176.600 -0.009 0.000 1.070 207 E CA 1.260 57.653 56.400 -0.011 0.000 0.931 207 E CB 0.109 29.804 29.700 -0.008 0.000 0.954 207 E HN 0.876 nan 8.360 nan 0.000 0.439 208 D N -0.258 120.124 120.400 -0.029 0.000 2.767 208 D HA -0.111 4.529 4.640 0.001 0.000 0.239 208 D C 0.299 176.591 176.300 -0.012 0.000 1.103 208 D CA 0.848 54.835 54.000 -0.021 0.000 0.710 208 D CB -1.855 38.935 40.800 -0.015 0.000 1.084 208 D HN 0.936 nan 8.370 nan 0.000 0.435 209 G N -0.900 107.882 108.800 -0.030 0.000 3.158 209 G HA2 0.218 4.179 3.960 0.001 0.000 0.538 209 G HA3 0.218 4.179 3.960 0.001 0.000 0.538 209 G C 0.710 175.619 174.900 0.016 0.000 1.591 209 G CA 0.887 45.972 45.100 -0.025 0.000 1.111 209 G HN 2.107 nan 8.290 nan 0.000 0.573 210 c N -0.997 117.618 118.600 0.026 0.000 3.269 210 c HA 0.804 5.375 4.570 0.001 0.000 0.361 210 c C -0.646 173.495 174.090 0.085 0.000 1.962 210 c CA -0.822 55.555 56.329 0.081 0.000 1.118 210 c CB 0.476 43.075 42.510 0.149 0.000 2.272 210 c HN 1.351 nan 8.230 nan 0.000 0.409 211 L N 1.163 122.484 121.223 0.163 0.000 2.371 211 L HA 0.821 5.161 4.340 0.001 0.000 0.262 211 L C -0.099 176.865 176.870 0.156 0.000 1.006 211 L CA -0.383 54.527 54.840 0.115 0.000 0.818 211 L CB 1.962 44.081 42.059 0.100 0.000 1.354 211 L HN 1.164 nan 8.230 nan 0.000 0.415 212 A N 2.599 125.468 122.820 0.081 0.000 2.359 212 A HA 0.664 4.984 4.320 0.001 0.000 0.303 212 A C -1.196 176.423 177.584 0.058 0.000 1.066 212 A CA -0.385 51.700 52.037 0.080 0.000 0.730 212 A CB 1.441 20.398 19.000 -0.071 0.000 1.211 212 A HN 0.670 nan 8.150 nan 0.000 0.439 213 L N 2.598 123.869 121.223 0.080 0.000 2.399 213 L HA 0.651 4.991 4.340 0.001 0.000 0.265 213 L C -0.798 176.108 176.870 0.060 0.000 1.089 213 L CA -0.736 54.158 54.840 0.089 0.000 0.802 213 L CB 1.710 43.825 42.059 0.092 0.000 1.180 213 L HN 0.446 nan 8.230 nan 0.000 0.454 214 V N 2.546 122.525 119.914 0.108 0.000 2.275 214 V HA 0.282 4.403 4.120 0.001 0.000 0.272 214 V C -0.725 175.422 176.094 0.088 0.000 1.028 214 V CA -0.566 61.792 62.300 0.096 0.000 0.810 214 V CB 0.992 32.915 31.823 0.166 0.000 1.043 214 V HN 0.554 nan 8.190 nan 0.000 0.453 215 D N 3.020 123.421 120.400 0.002 0.000 2.381 215 D HA 0.267 4.908 4.640 0.001 0.000 0.235 215 D C 1.303 177.526 176.300 -0.128 0.000 1.068 215 D CA -0.137 53.831 54.000 -0.054 0.000 0.832 215 D CB 2.339 43.136 40.800 -0.004 0.000 1.101 215 D HN 0.590 nan 8.370 nan 0.000 0.515 216 T N -0.138 114.244 114.554 -0.287 0.000 3.072 216 T HA 0.060 4.410 4.350 0.001 0.000 0.266 216 T C 1.426 176.100 174.700 -0.043 0.000 1.127 216 T CA 0.469 62.358 62.100 -0.353 0.000 1.107 216 T CB 0.119 68.353 68.868 -1.057 0.000 0.910 216 T HN 0.314 nan 8.240 nan 0.000 0.513 217 G N 0.367 109.120 108.800 -0.078 0.000 3.523 217 G HA2 0.612 4.572 3.960 0.001 0.000 0.270 217 G HA3 0.612 4.572 3.960 0.001 0.000 0.270 217 G C 0.147 175.019 174.900 -0.046 0.000 1.134 217 G CA -0.027 45.036 45.100 -0.061 0.000 0.825 217 G HN 0.804 nan 8.290 nan 0.000 0.534 218 A N -0.494 122.314 122.820 -0.020 0.000 2.401 218 A HA 0.701 5.022 4.320 0.001 0.000 0.310 218 A C 0.901 178.445 177.584 -0.066 0.000 1.075 218 A CA -0.251 51.772 52.037 -0.024 0.000 0.746 218 A CB 1.460 20.467 19.000 0.011 0.000 1.277 218 A HN 0.115 nan 8.150 nan 0.000 0.425 219 S N -0.034 115.515 115.700 -0.251 0.000 2.486 219 S HA 0.159 4.630 4.470 0.001 0.000 0.220 219 S C 0.209 174.553 174.600 -0.427 0.000 1.011 219 S CA 0.755 58.697 58.200 -0.430 0.000 0.921 219 S CB -0.278 62.395 63.200 -0.879 0.000 0.785 219 S HN 0.667 nan 8.310 nan 0.000 0.517 220 Y N 0.494 120.817 120.300 0.040 0.000 2.679 220 Y HA 0.612 5.162 4.550 0.001 0.000 0.331 220 Y C 0.206 176.147 175.900 0.068 0.000 1.183 220 Y CA -1.824 56.286 58.100 0.017 0.000 1.290 220 Y CB 0.279 38.664 38.460 -0.126 0.000 1.489 220 Y HN -0.087 nan 8.280 nan 0.000 0.583 221 I N 0.839 121.587 120.570 0.295 0.000 2.336 221 I HA 0.306 4.477 4.170 0.001 0.000 0.292 221 I C -0.492 175.793 176.117 0.280 0.000 0.991 221 I CA -0.076 61.370 61.300 0.243 0.000 1.227 221 I CB 1.082 39.246 38.000 0.273 0.000 1.366 221 I HN 0.442 nan 8.210 nan 0.000 0.466 222 S N 3.292 119.126 115.700 0.222 0.000 2.578 222 S HA 0.869 5.339 4.470 0.001 0.000 0.301 222 S C 0.049 174.594 174.600 -0.092 0.000 1.091 222 S CA -0.610 57.663 58.200 0.122 0.000 1.032 222 S CB 2.058 65.309 63.200 0.085 0.000 1.064 222 S HN 0.816 nan 8.310 nan 0.000 0.508 223 G N 0.607 109.236 108.800 -0.285 0.000 2.727 223 G HA2 0.591 4.551 3.960 0.001 0.000 0.289 223 G HA3 0.591 4.551 3.960 0.001 0.000 0.289 223 G C -0.778 173.834 174.900 -0.479 0.000 1.418 223 G CA -0.733 43.882 45.100 -0.809 0.000 0.818 223 G HN 0.777 nan 8.290 nan 0.000 0.486 224 S N -0.858 114.526 115.700 -0.527 0.000 2.614 224 S HA 0.317 4.787 4.470 0.001 0.000 0.265 224 S C 1.570 176.070 174.600 -0.165 0.000 1.303 224 S CA 0.503 58.560 58.200 -0.238 0.000 1.000 224 S CB 1.089 64.185 63.200 -0.173 0.000 0.935 224 S HN 0.649 nan 8.310 nan 0.000 0.551 225 T N 2.186 116.690 114.554 -0.082 0.000 2.620 225 T HA -0.217 4.133 4.350 0.001 0.000 0.267 225 T C 2.142 176.827 174.700 -0.024 0.000 1.044 225 T CA 2.288 64.369 62.100 -0.031 0.000 1.161 225 T CB -1.040 67.821 68.868 -0.010 0.000 0.862 225 T HN 0.903 nan 8.240 nan 0.000 0.438 226 S N 1.533 117.215 115.700 -0.030 0.000 2.436 226 S HA -0.037 4.433 4.470 0.001 0.000 0.228 226 S C 2.283 176.866 174.600 -0.029 0.000 1.014 226 S CA 0.992 59.183 58.200 -0.015 0.000 0.950 226 S CB -0.518 62.678 63.200 -0.007 0.000 0.784 226 S HN 0.621 nan 8.310 nan 0.000 0.504 227 S N 2.259 117.915 115.700 -0.073 0.000 2.406 227 S HA -0.012 4.458 4.470 0.001 0.000 0.228 227 S C 1.861 176.422 174.600 -0.065 0.000 1.020 227 S CA 0.601 58.773 58.200 -0.046 0.000 0.965 227 S CB -0.663 62.545 63.200 0.014 0.000 0.798 227 S HN 0.384 nan 8.310 nan 0.000 0.488 228 I N 2.371 122.855 120.570 -0.142 0.000 2.208 228 I HA -0.119 4.051 4.170 0.001 0.000 0.245 228 I C 2.703 178.747 176.117 -0.122 0.000 1.097 228 I CA 1.285 62.506 61.300 -0.131 0.000 1.363 228 I CB -1.639 36.289 38.000 -0.119 0.000 1.051 228 I HN 0.485 nan 8.210 nan 0.000 0.413 229 E N 0.583 120.768 120.200 -0.026 0.000 2.038 229 E HA -0.244 4.106 4.350 0.001 0.000 0.195 229 E C 2.233 178.819 176.600 -0.023 0.000 1.000 229 E CA 1.053 57.464 56.400 0.018 0.000 0.803 229 E CB -0.102 29.625 29.700 0.045 0.000 0.750 229 E HN 0.255 nan 8.360 nan 0.000 0.448 230 K N 1.154 121.547 120.400 -0.010 0.000 2.063 230 K HA -0.177 4.144 4.320 0.001 0.000 0.208 230 K C 2.278 178.869 176.600 -0.015 0.000 1.048 230 K CA 0.781 57.068 56.287 -0.000 0.000 0.928 230 K CB -0.480 32.033 32.500 0.021 0.000 0.713 230 K HN 0.085 nan 8.250 nan 0.000 0.442 231 L N 0.722 121.930 121.223 -0.025 0.000 1.994 231 L HA -0.163 4.178 4.340 0.001 0.000 0.208 231 L C 2.320 179.130 176.870 -0.101 0.000 1.071 231 L CA 1.587 56.402 54.840 -0.042 0.000 0.745 231 L CB -0.419 41.630 42.059 -0.017 0.000 0.892 231 L HN 0.113 nan 8.230 nan 0.000 0.431 232 M N -0.595 118.891 119.600 -0.189 0.000 2.296 232 M HA -0.143 4.338 4.480 0.001 0.000 0.265 232 M C 2.140 178.376 176.300 -0.106 0.000 1.064 232 M CA 1.290 56.441 55.300 -0.249 0.000 1.109 232 M CB -1.112 31.123 32.600 -0.608 0.000 1.396 232 M HN 0.372 nan 8.290 nan 0.000 0.430 233 E N 0.434 120.600 120.200 -0.058 0.000 2.153 233 E HA -0.072 4.279 4.350 0.001 0.000 0.194 233 E C 1.826 178.422 176.600 -0.006 0.000 0.988 233 E CA 1.803 58.199 56.400 -0.005 0.000 0.811 233 E CB -0.213 29.491 29.700 0.006 0.000 0.746 233 E HN 0.369 nan 8.360 nan 0.000 0.466 234 A N 0.601 123.410 122.820 -0.019 0.000 1.930 234 A HA 0.006 4.326 4.320 0.001 0.000 0.215 234 A C 2.198 179.780 177.584 -0.004 0.000 1.176 234 A CA 0.826 52.856 52.037 -0.011 0.000 0.632 234 A CB -0.489 18.500 19.000 -0.019 0.000 0.819 234 A HN 0.342 nan 8.150 nan 0.000 0.445 235 L N -0.818 120.398 121.223 -0.011 0.000 2.261 235 L HA -0.109 4.232 4.340 0.001 0.000 0.216 235 L C 1.757 178.650 176.870 0.039 0.000 1.114 235 L CA 1.757 56.612 54.840 0.026 0.000 0.777 235 L CB -1.285 40.777 42.059 0.005 0.000 0.910 235 L HN 0.701 nan 8.230 nan 0.000 0.440 236 G N -0.366 108.449 108.800 0.024 0.000 2.171 236 G HA2 -0.202 3.759 3.960 0.001 0.000 0.238 236 G HA3 -0.202 3.759 3.960 0.001 0.000 0.238 236 G C 0.310 175.240 174.900 0.050 0.000 1.039 236 G CA 0.315 45.435 45.100 0.033 0.000 0.759 236 G HN 0.650 nan 8.290 nan 0.000 0.501 237 A N -0.437 122.415 122.820 0.054 0.000 2.281 237 A HA 0.897 5.217 4.320 0.001 0.000 0.329 237 A C 0.246 177.935 177.584 0.175 0.000 1.122 237 A CA -0.459 51.643 52.037 0.108 0.000 0.850 237 A CB 1.061 20.138 19.000 0.129 0.000 1.207 237 A HN 0.423 nan 8.150 nan 0.000 0.495 238 K N 1.154 121.673 120.400 0.199 0.000 2.371 238 K HA 0.329 4.649 4.320 0.001 0.000 0.251 238 K C -0.951 175.733 176.600 0.140 0.000 0.934 238 K CA -0.875 55.534 56.287 0.202 0.000 0.798 238 K CB 2.107 34.654 32.500 0.079 0.000 1.204 238 K HN 0.715 nan 8.250 nan 0.000 0.427 239 K N 2.978 123.325 120.400 -0.088 0.000 2.491 239 K HA -0.095 4.226 4.320 0.001 0.000 0.279 239 K C 0.714 177.160 176.600 -0.256 0.000 1.026 239 K CA 0.447 56.406 56.287 -0.546 0.000 1.070 239 K CB 0.514 32.585 32.500 -0.714 0.000 0.887 239 K HN 0.637 nan 8.250 nan 0.000 0.481 240 R N 3.755 124.137 120.500 -0.197 0.000 1.991 240 R HA 0.030 4.370 4.340 0.001 0.000 0.205 240 R C 1.665 177.833 176.300 -0.219 0.000 1.356 240 R CA 0.138 56.155 56.100 -0.138 0.000 1.066 240 R CB -0.445 29.814 30.300 -0.067 0.000 0.854 240 R HN 0.500 nan 8.270 nan 0.000 0.487 241 L N -1.245 119.831 121.223 -0.245 0.000 2.416 241 L HA 0.389 4.729 4.340 0.001 0.000 0.188 241 L C 0.219 176.796 176.870 -0.487 0.000 1.145 241 L CA 0.194 54.705 54.840 -0.547 0.000 0.826 241 L CB 0.239 41.747 42.059 -0.918 0.000 1.064 241 L HN 0.064 nan 8.230 nan 0.000 0.490 245 Y N 0.029 120.281 120.300 -0.080 0.000 2.419 245 Y HA 0.679 5.230 4.550 0.001 0.000 0.328 245 Y C 0.202 176.123 175.900 0.034 0.000 1.162 245 Y CA -0.601 57.484 58.100 -0.024 0.000 1.174 245 Y CB 1.864 40.311 38.460 -0.022 0.000 1.228 245 Y HN 0.312 nan 8.280 nan 0.000 0.473 246 V N 0.361 120.406 119.914 0.219 0.000 3.048 246 V HA 0.842 4.962 4.120 0.001 0.000 0.303 246 V C -1.922 174.249 176.094 0.129 0.000 1.214 246 V CA -0.769 61.623 62.300 0.155 0.000 0.984 246 V CB 1.348 33.232 31.823 0.103 0.000 1.054 246 V HN 0.538 nan 8.190 nan 0.000 0.430 247 V N 2.316 122.293 119.914 0.106 0.000 3.001 247 V HA 0.659 4.779 4.120 0.001 0.000 0.314 247 V C -0.279 175.844 176.094 0.048 0.000 1.099 247 V CA -0.855 61.489 62.300 0.073 0.000 0.989 247 V CB 2.359 34.232 31.823 0.085 0.000 1.040 247 V HN 1.165 nan 8.190 nan 0.000 0.434 248 K N 1.434 121.841 120.400 0.013 0.000 2.143 248 K HA 0.320 4.640 4.320 0.001 0.000 0.272 248 K C 0.934 177.505 176.600 -0.048 0.000 1.001 248 K CA -0.191 56.087 56.287 -0.016 0.000 0.915 248 K CB 1.043 33.520 32.500 -0.039 0.000 1.047 248 K HN 0.807 nan 8.250 nan 0.000 0.458 249 c N 2.454 121.024 118.600 -0.051 0.000 2.376 249 c HA -0.176 4.394 4.570 0.001 0.000 0.275 249 c C 2.239 176.194 174.090 -0.226 0.000 1.200 249 c CA 1.240 57.525 56.329 -0.074 0.000 1.756 249 c CB -1.474 41.037 42.510 0.003 0.000 2.050 249 c HN 1.091 nan 8.230 nan 0.000 0.460 250 N N 1.121 119.597 118.700 -0.373 0.000 2.064 250 N HA -0.272 4.468 4.740 0.001 0.000 0.200 250 N C 1.810 176.981 175.510 -0.566 0.000 1.028 250 N CA 2.479 55.117 53.050 -0.687 0.000 0.880 250 N CB -0.431 37.856 38.487 -0.332 0.000 1.062 250 N HN 0.778 nan 8.380 nan 0.000 0.454 251 E N -0.559 119.490 120.200 -0.251 0.000 2.347 251 E HA -0.083 4.267 4.350 0.001 0.000 0.196 251 E C 1.834 178.391 176.600 -0.073 0.000 1.008 251 E CA 0.840 57.172 56.400 -0.113 0.000 0.852 251 E CB -0.346 29.315 29.700 -0.066 0.000 0.783 251 E HN 0.473 nan 8.360 nan 0.000 0.505 252 G N 2.129 110.879 108.800 -0.084 0.000 2.771 252 G HA2 -0.251 3.709 3.960 0.001 0.000 0.214 252 G HA3 -0.251 3.709 3.960 0.001 0.000 0.214 252 G C -0.694 174.182 174.900 -0.040 0.000 1.331 252 G CA 1.228 46.297 45.100 -0.051 0.000 0.812 252 G HN 0.311 nan 8.290 nan 0.000 0.628 253 P HA -0.128 nan 4.420 nan 0.000 0.220 253 P C 1.986 179.301 177.300 0.024 0.000 1.155 253 P CA 2.070 65.201 63.100 0.051 0.000 0.880 253 P CB -0.324 31.477 31.700 0.168 0.000 0.790 254 T N -0.823 113.740 114.554 0.015 0.000 3.051 254 T HA -0.023 4.328 4.350 0.001 0.000 0.269 254 T C 0.864 175.575 174.700 0.019 0.000 1.127 254 T CA 0.269 62.379 62.100 0.015 0.000 1.107 254 T CB -0.683 68.186 68.868 0.002 0.000 0.898 254 T HN 0.001 nan 8.240 nan 0.000 0.517 255 L N 1.664 122.898 121.223 0.018 0.000 2.467 255 L HA 0.193 4.534 4.340 0.001 0.000 0.270 255 L C -1.669 175.259 176.870 0.095 0.000 1.205 255 L CA -1.863 53.014 54.840 0.061 0.000 0.828 255 L CB -0.134 41.979 42.059 0.091 0.000 1.101 255 L HN -0.001 nan 8.230 nan 0.000 0.479 256 P HA 0.032 nan 4.420 nan 0.000 0.278 256 P C -1.363 176.046 177.300 0.183 0.000 1.270 256 P CA -0.153 63.011 63.100 0.107 0.000 0.800 256 P CB 0.425 32.160 31.700 0.058 0.000 1.142 257 D N -0.695 119.774 120.400 0.115 0.000 2.340 257 D HA 0.469 5.109 4.640 0.001 0.000 0.240 257 D C -0.398 175.892 176.300 -0.018 0.000 1.001 257 D CA -0.103 53.972 54.000 0.124 0.000 0.888 257 D CB 0.818 41.663 40.800 0.075 0.000 1.310 257 D HN 0.062 nan 8.370 nan 0.000 0.474 258 I N 0.112 120.620 120.570 -0.103 0.000 2.646 258 I HA 0.492 4.662 4.170 0.001 0.000 0.299 258 I C -0.400 175.545 176.117 -0.287 0.000 1.036 258 I CA -0.787 60.321 61.300 -0.320 0.000 1.074 258 I CB 1.588 39.238 38.000 -0.583 0.000 1.258 258 I HN 0.170 nan 8.210 nan 0.000 0.430 259 S N 4.444 119.906 115.700 -0.397 0.000 2.677 259 S HA 0.576 5.046 4.470 0.001 0.000 0.283 259 S C -0.883 173.561 174.600 -0.260 0.000 1.159 259 S CA -0.520 57.565 58.200 -0.192 0.000 1.001 259 S CB 1.045 64.192 63.200 -0.087 0.000 1.032 259 S HN 0.307 nan 8.310 nan 0.000 0.487 260 F N 2.183 122.171 119.950 0.063 0.000 2.375 260 F HA 0.267 4.794 4.527 0.001 0.000 0.362 260 F C 1.041 176.908 175.800 0.112 0.000 1.129 260 F CA -0.643 57.374 58.000 0.029 0.000 1.154 260 F CB 0.113 39.130 39.000 0.028 0.000 1.205 260 F HN 0.714 nan 8.300 nan 0.000 0.513 261 H N 6.176 125.307 119.070 0.102 0.000 3.291 261 H HA 0.407 4.964 4.556 0.001 0.000 0.256 261 H C -0.577 174.804 175.328 0.088 0.000 1.315 261 H CA -0.351 55.742 56.048 0.074 0.000 1.521 261 H CB 0.069 29.834 29.762 0.004 0.000 1.621 261 H HN 0.651 nan 8.280 nan 0.000 0.498 262 L N 1.109 122.634 121.223 0.502 0.000 2.505 262 L HA 0.562 4.902 4.340 0.001 0.000 0.259 262 L C 0.420 177.485 176.870 0.326 0.000 0.952 262 L CA -0.411 54.629 54.840 0.334 0.000 0.840 262 L CB 1.849 43.964 42.059 0.093 0.000 1.358 262 L HN 0.671 nan 8.230 nan 0.000 0.409 263 G N 0.779 109.702 108.800 0.204 0.000 2.155 263 G HA2 -0.025 3.935 3.960 0.001 0.000 0.257 263 G HA3 -0.025 3.935 3.960 0.001 0.000 0.257 263 G C 1.083 176.125 174.900 0.236 0.000 0.983 263 G CA 0.854 46.069 45.100 0.193 0.000 0.676 263 G HN 2.381 nan 8.290 nan 0.000 0.528 264 G N -1.124 107.881 108.800 0.343 0.000 2.217 264 G HA2 -0.125 3.835 3.960 0.001 0.000 0.246 264 G HA3 -0.125 3.835 3.960 0.001 0.000 0.246 264 G C 0.296 175.348 174.900 0.252 0.000 0.990 264 G CA 1.430 46.753 45.100 0.370 0.000 0.627 264 G HN 1.686 nan 8.290 nan 0.000 0.522 265 K N 0.860 121.366 120.400 0.176 0.000 2.221 265 K HA 0.668 4.988 4.320 0.001 0.000 0.243 265 K C -0.526 175.999 176.600 -0.124 0.000 0.968 265 K CA -0.792 55.483 56.287 -0.020 0.000 0.846 265 K CB 1.146 33.707 32.500 0.101 0.000 1.141 265 K HN 0.006 nan 8.250 nan 0.000 0.434 266 E N 2.660 122.659 120.200 -0.336 0.000 2.151 266 E HA 0.170 4.520 4.350 0.001 0.000 0.275 266 E C -1.234 175.188 176.600 -0.297 0.000 0.936 266 E CA -0.568 55.676 56.400 -0.260 0.000 0.777 266 E CB 1.140 30.660 29.700 -0.299 0.000 1.108 266 E HN 0.480 nan 8.360 nan 0.000 0.401 267 Y N 0.987 121.280 120.300 -0.012 0.000 2.369 267 Y HA 0.201 4.751 4.550 0.001 0.000 0.337 267 Y C 0.529 176.544 175.900 0.192 0.000 0.961 267 Y CA -0.393 57.675 58.100 -0.053 0.000 1.186 267 Y CB 1.641 39.886 38.460 -0.358 0.000 1.139 267 Y HN 0.167 nan 8.280 nan 0.000 0.494 268 T N 5.460 120.155 114.554 0.235 0.000 2.795 268 T HA 0.603 4.953 4.350 0.001 0.000 0.282 268 T C -0.232 174.594 174.700 0.211 0.000 0.980 268 T CA -0.479 61.739 62.100 0.196 0.000 1.012 268 T CB 0.378 69.290 68.868 0.074 0.000 0.936 268 T HN 0.389 nan 8.240 nan 0.000 0.457 269 L N 2.500 123.855 121.223 0.220 0.000 2.303 269 L HA 0.673 5.014 4.340 0.001 0.000 0.266 269 L C 0.379 177.392 176.870 0.238 0.000 1.011 269 L CA -0.909 54.056 54.840 0.208 0.000 0.818 269 L CB 2.370 44.630 42.059 0.335 0.000 1.326 269 L HN 0.649 nan 8.230 nan 0.000 0.435 270 T N -2.514 112.167 114.554 0.211 0.000 2.910 270 T HA 0.197 4.548 4.350 0.001 0.000 0.287 270 T C 1.105 175.771 174.700 -0.056 0.000 1.050 270 T CA -0.193 62.020 62.100 0.188 0.000 1.011 270 T CB 1.587 70.468 68.868 0.022 0.000 1.195 270 T HN 0.709 nan 8.240 nan 0.000 0.540 271 S N 0.924 116.429 115.700 -0.325 0.000 2.429 271 S HA -0.320 4.150 4.470 0.001 0.000 0.251 271 S C 2.187 176.408 174.600 -0.632 0.000 1.104 271 S CA 1.546 59.264 58.200 -0.805 0.000 1.130 271 S CB -1.391 61.606 63.200 -0.339 0.000 1.000 271 S HN 0.949 nan 8.310 nan 0.000 0.449 272 A N 2.895 125.547 122.820 -0.280 0.000 1.830 272 A HA -0.168 4.152 4.320 0.001 0.000 0.214 272 A C 1.978 179.468 177.584 -0.157 0.000 1.218 272 A CA 1.730 53.675 52.037 -0.152 0.000 0.628 272 A CB -1.387 17.566 19.000 -0.079 0.000 0.860 272 A HN 0.421 nan 8.150 nan 0.000 0.454 273 D N -0.989 119.365 120.400 -0.077 0.000 2.263 273 D HA -0.238 4.403 4.640 0.001 0.000 0.193 273 D C 1.437 177.772 176.300 0.059 0.000 1.013 273 D CA 2.379 56.380 54.000 0.002 0.000 0.892 273 D CB -0.446 40.398 40.800 0.073 0.000 0.909 273 D HN 0.857 nan 8.370 nan 0.000 0.449 274 Y N -1.951 118.331 120.300 -0.031 0.000 2.481 274 Y HA 0.485 5.035 4.550 0.001 0.000 0.247 274 Y C 0.143 175.950 175.900 -0.155 0.000 1.151 274 Y CA -0.592 57.467 58.100 -0.069 0.000 1.238 274 Y CB 0.151 38.624 38.460 0.020 0.000 1.179 274 Y HN -0.323 nan 8.280 nan 0.000 0.524 275 V N 1.955 121.689 119.914 -0.301 0.000 2.483 275 V HA 0.252 4.372 4.120 0.001 0.000 0.295 275 V C -0.868 175.151 176.094 -0.125 0.000 1.035 275 V CA -0.770 61.414 62.300 -0.193 0.000 0.896 275 V CB 1.226 32.913 31.823 -0.225 0.000 0.986 275 V HN 0.160 nan 8.190 nan 0.000 0.447 276 F N 3.164 123.170 119.950 0.093 0.000 2.351 276 F HA 0.318 4.845 4.527 0.001 0.000 0.362 276 F C 1.182 177.018 175.800 0.059 0.000 1.131 276 F CA -0.530 57.520 58.000 0.083 0.000 1.187 276 F CB 0.933 39.999 39.000 0.109 0.000 1.434 276 F HN 0.415 nan 8.300 nan 0.000 0.553 277 Q N 2.982 122.918 119.800 0.227 0.000 2.216 277 Q HA -0.062 4.278 4.340 0.001 0.000 0.175 277 Q C 0.645 176.721 176.000 0.126 0.000 0.816 277 Q CA 0.265 56.154 55.803 0.143 0.000 1.016 277 Q CB -0.517 28.284 28.738 0.105 0.000 1.400 277 Q HN 0.623 nan 8.270 nan 0.000 0.373 278 E N -0.312 119.960 120.200 0.120 0.000 2.381 278 E HA 0.040 4.390 4.350 0.001 0.000 0.198 278 E C -0.121 176.522 176.600 0.071 0.000 1.204 278 E CA 0.089 56.534 56.400 0.074 0.000 0.998 278 E CB -0.030 29.696 29.700 0.043 0.000 1.080 278 E HN 0.074 nan 8.360 nan 0.000 0.481 279 S N -0.662 115.092 115.700 0.090 0.000 2.701 279 S HA 0.148 4.618 4.470 0.001 0.000 0.267 279 S C -1.921 172.770 174.600 0.151 0.000 1.034 279 S CA -0.883 57.377 58.200 0.100 0.000 0.867 279 S CB 0.349 63.592 63.200 0.072 0.000 1.123 279 S HN 0.391 nan 8.310 nan 0.000 0.470 280 Y N 2.214 122.525 120.300 0.018 0.000 2.495 280 Y HA 0.596 5.146 4.550 0.001 0.000 0.362 280 Y C -1.122 174.787 175.900 0.015 0.000 0.956 280 Y CA -0.544 57.565 58.100 0.014 0.000 1.127 280 Y CB 0.020 38.485 38.460 0.008 0.000 1.173 280 Y HN 0.451 nan 8.280 nan 0.000 0.639 281 L N 2.487 123.728 121.223 0.029 0.000 2.410 281 L HA 0.202 4.542 4.340 0.001 0.000 0.273 281 L C -0.301 176.609 176.870 0.065 0.000 1.152 281 L CA 0.117 54.983 54.840 0.042 0.000 0.855 281 L CB 0.455 42.541 42.059 0.044 0.000 1.129 281 L HN 0.577 nan 8.230 nan 0.000 0.463 282 c N 2.301 120.950 118.600 0.081 0.000 2.303 282 c HA 0.585 5.155 4.570 0.001 0.000 0.326 282 c C 0.530 174.726 174.090 0.176 0.000 1.285 282 c CA -0.853 55.548 56.329 0.121 0.000 1.675 282 c CB 0.753 43.328 42.510 0.109 0.000 2.289 282 c HN 0.904 nan 8.230 nan 0.000 0.512 283 T N 3.137 117.851 114.554 0.267 0.000 2.910 283 T HA 0.592 4.942 4.350 0.001 0.000 0.293 283 T C -0.266 174.702 174.700 0.447 0.000 1.015 283 T CA -0.507 61.813 62.100 0.366 0.000 1.094 283 T CB 0.540 69.645 68.868 0.394 0.000 0.968 283 T HN 0.484 nan 8.240 nan 0.000 0.521 284 L N 1.067 122.518 121.223 0.381 0.000 2.334 284 L HA 0.648 4.988 4.340 0.001 0.000 0.270 284 L C 0.896 177.919 176.870 0.254 0.000 1.018 284 L CA -1.499 53.507 54.840 0.276 0.000 0.811 284 L CB 1.329 43.556 42.059 0.281 0.000 1.271 284 L HN 0.858 nan 8.230 nan 0.000 0.443 285 A N 3.042 125.840 122.820 -0.037 0.000 2.734 285 A HA 0.512 4.832 4.320 0.001 0.000 0.279 285 A C 0.131 177.808 177.584 0.154 0.000 1.386 285 A CA -0.018 52.031 52.037 0.019 0.000 0.987 285 A CB -0.781 17.979 19.000 -0.400 0.000 1.041 285 A HN 0.555 nan 8.150 nan 0.000 0.569 286 I N 0.186 120.870 120.570 0.190 0.000 2.478 286 I HA 0.333 4.503 4.170 0.001 0.000 0.287 286 I C -0.781 175.575 176.117 0.398 0.000 1.042 286 I CA -0.320 61.126 61.300 0.243 0.000 1.067 286 I CB 1.624 39.742 38.000 0.196 0.000 1.233 286 I HN 0.345 nan 8.210 nan 0.000 0.431 287 H N 4.030 123.112 119.070 0.020 0.000 2.679 287 H HA 0.575 5.131 4.556 0.001 0.000 0.360 287 H C -0.201 175.147 175.328 0.034 0.000 1.105 287 H CA -1.042 55.002 56.048 -0.008 0.000 1.196 287 H CB 2.309 32.020 29.762 -0.085 0.000 1.636 287 H HN 0.726 nan 8.280 nan 0.000 0.531 288 A N 3.138 126.037 122.820 0.131 0.000 2.448 288 A HA 0.294 4.614 4.320 0.001 0.000 0.239 288 A C 0.015 177.631 177.584 0.053 0.000 1.080 288 A CA 0.259 52.312 52.037 0.026 0.000 0.779 288 A CB 0.261 19.281 19.000 0.035 0.000 1.026 288 A HN 0.764 nan 8.150 nan 0.000 0.499 289 M N 1.976 121.576 119.600 0.000 0.000 2.356 289 M HA 0.142 4.622 4.480 0.001 0.000 0.215 289 M C -1.957 174.342 176.300 -0.001 0.000 0.978 289 M CA -0.432 54.893 55.300 0.042 0.000 0.972 289 M CB 1.170 33.821 32.600 0.084 0.000 2.529 289 M HN 0.714 nan 8.290 nan 0.000 0.447 290 D N 6.223 126.626 120.400 0.005 0.000 2.325 290 D HA 0.387 5.028 4.640 0.001 0.000 0.251 290 D C -0.119 176.189 176.300 0.013 0.000 1.196 290 D CA 0.292 54.286 54.000 -0.009 0.000 0.866 290 D CB 0.795 41.592 40.800 -0.004 0.000 1.101 290 D HN 0.554 nan 8.370 nan 0.000 0.476 291 I N -0.346 120.233 120.570 0.016 0.000 2.562 291 I HA 0.474 4.645 4.170 0.001 0.000 0.301 291 I C -2.737 173.396 176.117 0.026 0.000 1.003 291 I CA -2.825 58.495 61.300 0.033 0.000 1.127 291 I CB 1.613 39.642 38.000 0.048 0.000 1.304 291 I HN -0.128 nan 8.210 nan 0.000 0.446 292 P HA 0.223 nan 4.420 nan 0.000 0.271 292 P C -2.161 175.151 177.300 0.021 0.000 1.216 292 P CA -0.991 62.123 63.100 0.023 0.000 0.771 292 P CB 0.046 31.760 31.700 0.023 0.000 0.864 293 P HA -0.275 nan 4.420 nan 0.000 0.236 293 P C -0.979 176.329 177.300 0.012 0.000 1.128 293 P CA 2.897 66.004 63.100 0.013 0.000 0.971 293 P CB -1.775 29.931 31.700 0.010 0.000 0.766 294 P HA -0.079 nan 4.420 nan 0.000 0.214 294 P C 1.648 178.955 177.300 0.011 0.000 1.167 294 P CA 1.683 64.787 63.100 0.006 0.000 0.882 294 P CB -0.548 31.154 31.700 0.003 0.000 0.777 295 T N -0.534 114.031 114.554 0.020 0.000 2.643 295 T HA 0.055 4.406 4.350 0.001 0.000 0.264 295 T C 1.221 175.942 174.700 0.034 0.000 1.045 295 T CA 1.637 63.754 62.100 0.028 0.000 1.155 295 T CB -0.951 67.941 68.868 0.040 0.000 0.863 295 T HN 0.223 nan 8.240 nan 0.000 0.420 296 G N 1.045 109.865 108.800 0.033 0.000 2.521 296 G HA2 0.563 4.523 3.960 0.001 0.000 0.323 296 G HA3 0.563 4.523 3.960 0.001 0.000 0.323 296 G C -2.957 171.957 174.900 0.024 0.000 1.211 296 G CA -1.463 43.656 45.100 0.032 0.000 0.979 296 G HN 0.086 nan 8.290 nan 0.000 0.490 297 P HA 0.299 nan 4.420 nan 0.000 0.271 297 P C -0.180 177.140 177.300 0.033 0.000 1.220 297 P CA 0.270 63.378 63.100 0.014 0.000 0.768 297 P CB 1.387 33.090 31.700 0.006 0.000 0.848 298 T N 1.988 116.558 114.554 0.026 0.000 2.786 298 T HA 0.432 4.783 4.350 0.001 0.000 0.316 298 T C -1.658 173.070 174.700 0.046 0.000 1.503 298 T CA -0.625 61.528 62.100 0.087 0.000 1.019 298 T CB 0.193 69.118 68.868 0.095 0.000 1.415 298 T HN 0.065 nan 8.240 nan 0.000 0.496 299 W N 1.767 123.081 121.300 0.022 0.000 2.184 299 W HA 0.666 5.326 4.660 0.001 0.000 0.338 299 W C 0.336 176.849 176.519 -0.010 0.000 1.257 299 W CA -0.081 57.276 57.345 0.019 0.000 1.243 299 W CB 0.785 30.254 29.460 0.014 0.000 1.122 299 W HN 0.848 nan 8.180 nan 0.000 0.585 300 A N 3.231 126.185 122.820 0.225 0.000 2.385 300 A HA 0.628 4.948 4.320 0.001 0.000 0.290 300 A C -1.463 176.142 177.584 0.036 0.000 1.094 300 A CA -0.795 51.301 52.037 0.098 0.000 0.729 300 A CB 0.522 19.571 19.000 0.081 0.000 1.194 300 A HN 0.623 nan 8.150 nan 0.000 0.442 301 L N 3.778 124.937 121.223 -0.106 0.000 2.282 301 L HA 0.456 4.797 4.340 0.001 0.000 0.287 301 L C 1.150 177.963 176.870 -0.096 0.000 1.075 301 L CA -0.255 54.427 54.840 -0.262 0.000 0.839 301 L CB 0.892 42.538 42.059 -0.690 0.000 1.219 301 L HN 0.890 nan 8.230 nan 0.000 0.434 302 G N 1.361 110.167 108.800 0.010 0.000 2.509 302 G HA2 0.392 4.353 3.960 0.001 0.000 0.269 302 G HA3 0.392 4.353 3.960 0.001 0.000 0.269 302 G C 1.044 175.994 174.900 0.083 0.000 1.416 302 G CA 0.195 45.322 45.100 0.044 0.000 1.052 302 G HN 0.658 nan 8.290 nan 0.000 0.542 303 A N -1.193 121.691 122.820 0.106 0.000 1.927 303 A HA -0.133 4.187 4.320 0.001 0.000 0.220 303 A C 2.467 180.137 177.584 0.144 0.000 1.185 303 A CA 2.899 55.032 52.037 0.160 0.000 0.639 303 A CB -1.333 17.741 19.000 0.124 0.000 0.820 303 A HN 0.586 nan 8.150 nan 0.000 0.451 304 T N -1.292 113.349 114.554 0.146 0.000 2.665 304 T HA -0.199 4.152 4.350 0.001 0.000 0.268 304 T C 1.595 176.388 174.700 0.156 0.000 1.035 304 T CA 1.845 64.038 62.100 0.155 0.000 1.151 304 T CB -0.372 68.613 68.868 0.195 0.000 0.862 304 T HN 0.509 nan 8.240 nan 0.000 0.438 305 F N 1.011 120.949 119.950 -0.020 0.000 2.293 305 F HA 0.206 4.734 4.527 0.001 0.000 0.297 305 F C 1.900 177.684 175.800 -0.026 0.000 1.089 305 F CA 0.440 58.406 58.000 -0.056 0.000 1.377 305 F CB -0.227 38.651 39.000 -0.203 0.000 1.051 305 F HN 0.092 nan 8.300 nan 0.000 0.511 306 I N -0.340 120.342 120.570 0.186 0.000 2.493 306 I HA -0.223 3.947 4.170 0.001 0.000 0.254 306 I C 2.456 178.544 176.117 -0.049 0.000 1.160 306 I CA 0.914 62.230 61.300 0.027 0.000 1.445 306 I CB -0.607 37.255 38.000 -0.229 0.000 1.086 306 I HN 0.076 nan 8.210 nan 0.000 0.433 307 R N 1.147 121.635 120.500 -0.019 0.000 2.148 307 R HA -0.120 4.221 4.340 0.001 0.000 0.227 307 R C 2.283 178.526 176.300 -0.095 0.000 1.103 307 R CA 1.050 57.135 56.100 -0.025 0.000 0.983 307 R CB 0.099 30.428 30.300 0.048 0.000 0.874 307 R HN 0.292 nan 8.270 nan 0.000 0.451 308 K N -0.427 119.842 120.400 -0.217 0.000 1.991 308 K HA -0.018 4.302 4.320 0.001 0.000 0.208 308 K C -0.152 175.962 176.600 -0.810 0.000 1.038 308 K CA 0.918 56.873 56.287 -0.553 0.000 0.943 308 K CB 0.073 32.133 32.500 -0.734 0.000 0.736 308 K HN -0.048 nan 8.250 nan 0.000 0.440 309 F N 0.939 120.796 119.950 -0.155 0.000 2.385 309 F HA 0.163 4.690 4.527 0.001 0.000 0.360 309 F C -0.018 175.879 175.800 0.162 0.000 1.122 309 F CA -1.090 56.910 58.000 0.000 0.000 1.090 309 F CB 0.535 39.494 39.000 -0.068 0.000 1.150 309 F HN 0.067 nan 8.300 nan 0.000 0.472 310 Y N 2.943 123.365 120.300 0.203 0.000 2.811 310 Y HA 0.056 4.607 4.550 0.001 0.000 0.334 310 Y C 0.345 176.367 175.900 0.204 0.000 1.247 310 Y CA 0.511 58.722 58.100 0.185 0.000 1.526 310 Y CB 0.405 38.928 38.460 0.105 0.000 1.284 310 Y HN 0.524 nan 8.280 nan 0.000 0.586 311 T N 7.067 121.599 114.554 -0.036 0.000 2.829 311 T HA 0.247 4.597 4.350 0.001 0.000 0.280 311 T C -1.151 173.275 174.700 -0.456 0.000 0.999 311 T CA -0.849 61.121 62.100 -0.217 0.000 0.983 311 T CB 1.073 69.758 68.868 -0.305 0.000 0.968 311 T HN 0.637 nan 8.240 nan 0.000 0.446 312 E N 2.832 122.578 120.200 -0.757 0.000 2.191 312 E HA 0.414 4.764 4.350 0.001 0.000 0.263 312 E C -1.352 174.657 176.600 -0.985 0.000 0.881 312 E CA -0.647 55.314 56.400 -0.732 0.000 0.757 312 E CB 0.801 30.032 29.700 -0.783 0.000 1.147 312 E HN 0.411 nan 8.360 nan 0.000 0.414 313 F N 2.692 122.054 119.950 -0.981 0.000 2.408 313 F HA 0.301 4.828 4.527 0.000 0.000 0.344 313 F C 0.396 175.681 175.800 -0.859 0.000 1.112 313 F CA -0.590 56.642 58.000 -1.279 0.000 1.096 313 F CB 1.138 38.813 39.000 -2.208 0.000 1.129 313 F HN 0.308 nan 8.300 nan 0.000 0.486 314 D N 2.589 122.927 120.400 -0.103 0.000 2.575 314 D HA 0.264 4.904 4.640 0.001 0.000 0.250 314 D C 0.670 177.138 176.300 0.281 0.000 1.279 314 D CA -0.440 53.587 54.000 0.045 0.000 0.925 314 D CB 1.067 41.839 40.800 -0.047 0.000 1.261 314 D HN 0.317 nan 8.370 nan 0.000 0.567 315 R N 2.547 123.221 120.500 0.289 0.000 2.119 315 R HA -0.003 4.337 4.340 0.001 0.000 0.222 315 R C 1.737 178.132 176.300 0.158 0.000 1.088 315 R CA 0.478 56.739 56.100 0.268 0.000 0.984 315 R CB -0.140 30.351 30.300 0.320 0.000 0.884 315 R HN 0.374 nan 8.270 nan 0.000 0.447 316 R N 1.609 122.179 120.500 0.117 0.000 2.088 316 R HA -0.071 4.269 4.340 0.001 0.000 0.232 316 R C 1.358 177.686 176.300 0.047 0.000 1.136 316 R CA 1.932 58.071 56.100 0.065 0.000 0.926 316 R CB -0.597 29.724 30.300 0.035 0.000 0.837 316 R HN 0.091 nan 8.270 nan 0.000 0.429 317 N N 0.861 119.572 118.700 0.018 0.000 2.398 317 N HA -0.052 4.688 4.740 0.001 0.000 0.188 317 N C -0.386 175.141 175.510 0.028 0.000 1.122 317 N CA 0.493 53.536 53.050 -0.012 0.000 0.866 317 N CB -0.366 38.060 38.487 -0.102 0.000 0.970 317 N HN 0.332 nan 8.380 nan 0.000 0.462 318 N N 1.198 119.959 118.700 0.101 0.000 2.678 318 N HA -0.247 4.493 4.740 0.001 0.000 0.268 318 N C -0.751 174.830 175.510 0.118 0.000 1.010 318 N CA 0.524 53.666 53.050 0.153 0.000 0.784 318 N CB -0.510 38.023 38.487 0.077 0.000 0.905 318 N HN 0.471 nan 8.380 nan 0.000 0.552 319 R N -0.250 120.341 120.500 0.152 0.000 2.799 319 R HA 0.713 5.054 4.340 0.001 0.000 0.270 319 R C -1.083 175.273 176.300 0.094 0.000 1.010 319 R CA -0.999 55.160 56.100 0.100 0.000 0.916 319 R CB 1.164 31.477 30.300 0.021 0.000 1.228 319 R HN 0.105 nan 8.270 nan 0.000 0.469 320 I N 1.043 121.564 120.570 -0.082 0.000 2.436 320 I HA 0.464 4.635 4.170 0.001 0.000 0.289 320 I C -0.143 175.534 176.117 -0.733 0.000 1.010 320 I CA -0.777 60.212 61.300 -0.517 0.000 1.098 320 I CB 2.257 39.900 38.000 -0.595 0.000 1.266 320 I HN 0.905 nan 8.210 nan 0.000 0.434 321 G N 5.335 113.541 108.800 -0.990 0.000 2.454 321 G HA2 0.742 4.703 3.960 0.001 0.000 0.329 321 G HA3 0.742 4.703 3.960 0.001 0.000 0.329 321 G C -1.417 172.914 174.900 -0.949 0.000 1.177 321 G CA -0.383 43.962 45.100 -1.258 0.000 0.951 321 G HN 0.404 nan 8.290 nan 0.000 0.485 322 F N 0.358 120.241 119.950 -0.111 0.000 2.536 322 F HA 0.649 5.176 4.527 0.001 0.000 0.322 322 F C 0.456 176.365 175.800 0.181 0.000 1.144 322 F CA -0.662 57.375 58.000 0.062 0.000 0.924 322 F CB 2.600 41.483 39.000 -0.196 0.000 1.181 322 F HN 0.702 nan 8.300 nan 0.000 0.438 323 A N 2.955 125.944 122.820 0.281 0.000 2.435 323 A HA 0.774 5.094 4.320 0.001 0.000 0.296 323 A C -1.257 176.513 177.584 0.309 0.000 1.147 323 A CA -0.807 51.255 52.037 0.041 0.000 0.775 323 A CB 1.271 20.017 19.000 -0.423 0.000 1.340 323 A HN 0.577 nan 8.150 nan 0.000 0.427 324 L N 1.116 122.476 121.223 0.229 0.000 2.525 324 L HA 0.291 4.631 4.340 0.001 0.000 0.278 324 L C 1.016 177.927 176.870 0.069 0.000 1.218 324 L CA 0.692 55.581 54.840 0.080 0.000 0.878 324 L CB 0.150 42.204 42.059 -0.009 0.000 1.127 324 L HN 0.860 nan 8.230 nan 0.000 0.492 325 A N 6.355 129.182 122.820 0.012 0.000 2.316 325 A HA 0.670 4.991 4.320 0.001 0.000 0.284 325 A C 0.303 177.968 177.584 0.136 0.000 1.115 325 A CA -0.387 51.765 52.037 0.191 0.000 0.812 325 A CB 0.888 20.100 19.000 0.353 0.000 1.064 325 A HN 0.760 nan 8.150 nan 0.000 0.489 326 R N 0.000 120.630 120.500 0.216 0.000 2.786 326 R HA 0.000 4.340 4.340 0.001 0.000 0.208 326 R CA 0.000 56.185 56.100 0.142 0.000 0.921 326 R CB 0.000 30.328 30.300 0.046 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535