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 2v0z_1_O DATA FIRST_RESID -5 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSYTAcVYHK LFDASDSSSY KHNGTELTLR YSTGTVSGFL SQDIITVGGI DATA SEQUENCE TVTXQMFGEV TEMPALPFML AEFDGVVGMG FIEQAIGRVT PIFDNIISQG DATA SEQUENCE VLKEDVFSFY YNRDSQLGGQ IVLGGSDPQH YEGNFHYINL IKTGVWQIQM DATA SEQUENCE KGVSVGSSTL LcEDGcLALV DTGASYISGS TSSIEKLMEA LGAKKRLFXD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYLcTL AIHAMDIPPP DATA SEQUENCE TGPTWALGAT FIRKFYTEFD RRNNRIGFAL AR 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.871 176.870 0.002 0.000 1.165 -5 L CA 0.000 54.843 54.840 0.006 0.000 0.813 -5 L CB 0.000 42.070 42.059 0.019 0.000 0.961 -4 T N 5.838 120.388 114.554 -0.007 0.000 2.824 -4 T HA 0.757 5.107 4.350 0.001 0.000 0.280 -4 T C -0.403 174.293 174.700 -0.007 0.000 0.995 -4 T CA -0.349 61.748 62.100 -0.006 0.000 1.009 -4 T CB 1.288 70.151 68.868 -0.009 0.000 0.955 -4 T HN 0.478 nan 8.240 nan 0.000 0.452 -3 L N 2.512 123.735 121.223 0.001 0.000 2.333 -3 L HA 0.675 5.015 4.340 0.001 0.000 0.280 -3 L C 0.943 177.817 176.870 0.007 0.000 1.004 -3 L CA -0.812 54.032 54.840 0.006 0.000 0.820 -3 L CB 1.638 43.707 42.059 0.017 0.000 1.247 -3 L HN 0.805 nan 8.230 nan 0.000 0.416 -2 G N 1.575 110.379 108.800 0.007 0.000 2.773 -2 G HA2 0.207 4.168 3.960 0.001 0.000 0.186 -2 G HA3 0.207 4.168 3.960 0.001 0.000 0.186 -2 G C -0.030 174.879 174.900 0.016 0.000 1.411 -2 G CA -0.440 44.664 45.100 0.008 0.000 1.054 -2 G HN 0.850 nan 8.290 nan 0.000 0.579 -1 N N -1.459 117.251 118.700 0.017 0.000 2.571 -1 N HA 0.266 5.006 4.740 0.001 0.000 0.298 -1 N C -0.801 174.724 175.510 0.026 0.000 1.671 -1 N CA -0.375 52.688 53.050 0.023 0.000 0.900 -1 N CB 1.275 39.773 38.487 0.019 0.000 1.365 -1 N HN 0.212 nan 8.380 nan 0.000 0.493 0 T N 0.711 115.282 114.554 0.028 0.000 2.887 0 T HA 0.530 4.880 4.350 0.001 0.000 0.288 0 T C -0.377 174.351 174.700 0.046 0.000 1.021 0 T CA -0.365 61.754 62.100 0.031 0.000 1.000 0 T CB 1.993 70.874 68.868 0.021 0.000 1.034 0 T HN 0.390 nan 8.240 nan 0.000 0.467 1 T N -1.072 113.511 114.554 0.049 0.000 2.906 1 T HA 0.796 5.146 4.350 0.001 0.000 0.295 1 T C -0.771 173.958 174.700 0.048 0.000 1.075 1 T CA -0.873 61.266 62.100 0.065 0.000 1.005 1 T CB 1.912 70.826 68.868 0.076 0.000 1.136 1 T HN 0.447 nan 8.240 nan 0.000 0.498 2 S N 0.804 116.532 115.700 0.047 0.000 2.571 2 S HA 0.735 5.205 4.470 0.001 0.000 0.284 2 S C -0.694 173.902 174.600 -0.006 0.000 1.128 2 S CA -0.586 57.626 58.200 0.020 0.000 0.970 2 S CB 1.035 64.245 63.200 0.017 0.000 1.039 2 S HN 1.260 nan 8.310 nan 0.000 0.485 3 S N 2.614 118.303 115.700 -0.018 0.000 2.600 3 S HA 0.874 5.344 4.470 0.001 0.000 0.300 3 S C -1.055 173.493 174.600 -0.086 0.000 1.087 3 S CA -0.708 57.458 58.200 -0.055 0.000 0.965 3 S CB 1.560 64.758 63.200 -0.003 0.000 1.089 3 S HN 0.604 nan 8.310 nan 0.000 0.496 4 V N 2.654 122.470 119.914 -0.164 0.000 2.483 4 V HA 0.388 4.508 4.120 0.001 0.000 0.297 4 V C -0.574 175.461 176.094 -0.097 0.000 1.027 4 V CA -0.878 61.334 62.300 -0.147 0.000 0.855 4 V CB 1.541 33.182 31.823 -0.303 0.000 0.995 4 V HN 0.842 nan 8.190 nan 0.000 0.424 5 I N 5.618 126.179 120.570 -0.015 0.000 2.556 5 I HA 0.255 4.426 4.170 0.001 0.000 0.284 5 I C 0.101 176.234 176.117 0.027 0.000 1.114 5 I CA 0.309 61.620 61.300 0.018 0.000 1.418 5 I CB 0.743 38.766 38.000 0.037 0.000 1.394 5 I HN 0.416 nan 8.210 nan 0.000 0.552 6 L N 5.605 126.847 121.223 0.031 0.000 2.331 6 L HA 0.442 4.782 4.340 0.001 0.000 0.275 6 L C 0.436 177.268 176.870 -0.063 0.000 1.022 6 L CA -0.600 54.253 54.840 0.022 0.000 0.812 6 L CB 1.676 43.793 42.059 0.096 0.000 1.257 6 L HN 0.493 nan 8.230 nan 0.000 0.435 7 T N 1.409 115.816 114.554 -0.245 0.000 2.837 7 T HA 0.181 4.531 4.350 0.001 0.000 0.285 7 T C -0.127 174.233 174.700 -0.568 0.000 0.984 7 T CA -0.359 61.520 62.100 -0.368 0.000 1.049 7 T CB 0.760 69.358 68.868 -0.451 0.000 0.947 7 T HN 0.407 nan 8.240 nan 0.000 0.472 8 N N 2.534 120.972 118.700 -0.436 0.000 2.457 8 N HA 0.123 4.863 4.740 0.001 0.000 0.250 8 N C -1.561 173.681 175.510 -0.447 0.000 0.982 8 N CA -0.584 52.041 53.050 -0.709 0.000 0.941 8 N CB 0.287 38.482 38.487 -0.487 0.000 1.120 8 N HN 0.688 nan 8.380 nan 0.000 0.505 9 Y N 5.491 125.455 120.300 -0.560 0.000 2.434 9 Y HA 0.264 4.814 4.550 0.001 0.000 0.341 9 Y C 0.902 176.662 175.900 -0.233 0.000 0.965 9 Y CA -0.431 57.524 58.100 -0.241 0.000 1.205 9 Y CB 0.365 38.837 38.460 0.020 0.000 1.121 9 Y HN 0.645 nan 8.280 nan 0.000 0.507 10 M N 4.633 123.824 119.600 -0.680 0.000 2.703 10 M HA -0.408 4.072 4.480 0.001 0.000 0.186 10 M C -0.074 176.032 176.300 -0.323 0.000 0.582 10 M CA 1.449 56.406 55.300 -0.571 0.000 0.578 10 M CB -1.051 31.062 32.600 -0.812 0.000 2.115 10 M HN 0.830 nan 8.290 nan 0.000 0.611 11 D N -1.883 118.343 120.400 -0.290 0.000 3.079 11 D HA -0.169 4.471 4.640 0.001 0.000 0.214 11 D C 1.043 177.352 176.300 0.015 0.000 1.145 11 D CA 1.920 55.879 54.000 -0.068 0.000 0.958 11 D CB -1.279 39.646 40.800 0.207 0.000 1.117 11 D HN 0.842 nan 8.370 nan 0.000 0.416 12 T N -4.162 110.312 114.554 -0.132 0.000 2.958 12 T HA 0.241 4.592 4.350 0.001 0.000 0.256 12 T C 0.577 175.263 174.700 -0.023 0.000 0.983 12 T CA -0.093 61.955 62.100 -0.087 0.000 0.924 12 T CB 0.941 69.761 68.868 -0.080 0.000 1.136 12 T HN 0.098 nan 8.240 nan 0.000 0.506 13 Q N 0.330 120.114 119.800 -0.028 0.000 2.263 13 Q HA 0.507 4.848 4.340 0.001 0.000 0.266 13 Q C -2.090 173.825 176.000 -0.143 0.000 1.002 13 Q CA -0.713 55.167 55.803 0.130 0.000 0.790 13 Q CB 2.300 31.316 28.738 0.463 0.000 1.272 13 Q HN 0.396 nan 8.270 nan 0.000 0.435 14 Y N 1.925 122.128 120.300 -0.162 0.000 2.376 14 Y HA 0.577 5.127 4.550 0.001 0.000 0.340 14 Y C -0.678 175.147 175.900 -0.125 0.000 0.965 14 Y CA -0.791 57.074 58.100 -0.392 0.000 1.078 14 Y CB 1.338 39.295 38.460 -0.838 0.000 1.193 14 Y HN 0.509 nan 8.280 nan 0.000 0.452 15 Y N -0.514 119.851 120.300 0.109 0.000 2.638 15 Y HA 0.945 5.495 4.550 0.001 0.000 0.335 15 Y C -0.368 175.644 175.900 0.188 0.000 1.155 15 Y CA -1.782 56.388 58.100 0.116 0.000 1.046 15 Y CB 1.136 39.620 38.460 0.039 0.000 1.303 15 Y HN 0.698 nan 8.280 nan 0.000 0.460 16 G N -0.084 108.979 108.800 0.439 0.000 3.086 16 G HA2 0.550 4.510 3.960 0.001 0.000 0.282 16 G HA3 0.550 4.510 3.960 0.001 0.000 0.282 16 G C -1.847 173.251 174.900 0.330 0.000 1.343 16 G CA -1.016 44.312 45.100 0.379 0.000 0.895 16 G HN 0.675 nan 8.290 nan 0.000 0.557 17 E N -0.774 119.584 120.200 0.263 0.000 2.195 17 E HA 0.627 4.977 4.350 0.001 0.000 0.271 17 E C -0.267 176.443 176.600 0.184 0.000 0.923 17 E CA -0.666 55.844 56.400 0.183 0.000 0.790 17 E CB 1.579 31.354 29.700 0.125 0.000 1.155 17 E HN 0.598 nan 8.360 nan 0.000 0.402 18 I N -0.382 120.266 120.570 0.132 0.000 2.969 18 I HA 0.886 5.056 4.170 0.001 0.000 0.307 18 I C -0.180 175.998 176.117 0.102 0.000 1.149 18 I CA -1.246 60.117 61.300 0.104 0.000 1.008 18 I CB 2.434 40.456 38.000 0.036 0.000 1.232 18 I HN 0.523 nan 8.210 nan 0.000 0.435 19 G N 4.019 112.862 108.800 0.073 0.000 2.452 19 G HA2 0.767 4.727 3.960 0.001 0.000 0.324 19 G HA3 0.767 4.727 3.960 0.001 0.000 0.324 19 G C -1.121 173.819 174.900 0.066 0.000 1.214 19 G CA -0.754 44.398 45.100 0.086 0.000 0.947 19 G HN 0.606 nan 8.290 nan 0.000 0.478 20 I N 1.388 122.039 120.570 0.135 0.000 2.466 20 I HA 0.683 4.854 4.170 0.001 0.000 0.289 20 I C 0.549 176.814 176.117 0.247 0.000 1.026 20 I CA -0.326 60.995 61.300 0.035 0.000 1.078 20 I CB 1.868 39.699 38.000 -0.283 0.000 1.249 20 I HN 1.033 nan 8.210 nan 0.000 0.429 21 G N 3.934 112.866 108.800 0.220 0.000 2.592 21 G HA2 -0.092 3.868 3.960 0.001 0.000 0.684 21 G HA3 -0.092 3.868 3.960 0.001 0.000 0.684 21 G C -0.736 174.277 174.900 0.189 0.000 1.291 21 G CA -0.925 44.359 45.100 0.306 0.000 0.891 21 G HN 0.555 nan 8.290 nan 0.000 0.544 22 T N 3.449 118.107 114.554 0.173 0.000 2.930 22 T HA 0.645 4.995 4.350 0.001 0.000 0.313 22 T C -2.268 172.489 174.700 0.094 0.000 1.019 22 T CA -0.453 61.717 62.100 0.116 0.000 1.004 22 T CB 2.421 71.353 68.868 0.106 0.000 0.987 22 T HN 0.668 nan 8.240 nan 0.000 0.456 23 P HA 0.310 nan 4.420 nan 0.000 0.274 23 P C -2.748 174.601 177.300 0.082 0.000 1.246 23 P CA -1.737 61.401 63.100 0.063 0.000 0.795 23 P CB -0.139 31.584 31.700 0.039 0.000 1.006 24 P HA 0.086 nan 4.420 nan 0.000 0.268 24 P C -0.678 176.663 177.300 0.068 0.000 1.204 24 P CA 0.413 63.566 63.100 0.088 0.000 0.768 24 P CB 0.508 32.246 31.700 0.062 0.000 0.842 25 Q N 1.085 120.954 119.800 0.115 0.000 2.348 25 Q HA 0.333 4.673 4.340 0.001 0.000 0.265 25 Q C 0.174 176.110 176.000 -0.108 0.000 0.998 25 Q CA -0.599 55.211 55.803 0.012 0.000 0.831 25 Q CB 1.354 30.195 28.738 0.171 0.000 1.251 25 Q HN 0.457 nan 8.270 nan 0.000 0.456 26 T N -0.390 114.003 114.554 -0.269 0.000 2.856 26 T HA 0.627 4.978 4.350 0.001 0.000 0.292 26 T C -0.415 173.948 174.700 -0.561 0.000 0.980 26 T CA -0.304 61.651 62.100 -0.241 0.000 1.091 26 T CB 0.367 69.169 68.868 -0.110 0.000 0.936 26 T HN 0.253 nan 8.240 nan 0.000 0.503 27 F N 0.450 120.389 119.950 -0.019 0.000 2.593 27 F HA 0.551 5.079 4.527 0.000 0.000 0.320 27 F C 0.473 176.253 175.800 -0.035 0.000 1.060 27 F CA -1.357 56.619 58.000 -0.039 0.000 0.940 27 F CB 2.239 41.180 39.000 -0.098 0.000 1.268 27 F HN 0.421 nan 8.300 nan 0.000 0.475 28 K N 2.194 122.680 120.400 0.143 0.000 2.234 28 K HA 0.639 4.959 4.320 0.001 0.000 0.277 28 K C -1.131 175.490 176.600 0.035 0.000 1.038 28 K CA -0.642 55.711 56.287 0.111 0.000 0.888 28 K CB 1.539 34.048 32.500 0.016 0.000 1.091 28 K HN 0.477 nan 8.250 nan 0.000 0.467 29 V N -0.346 119.547 119.914 -0.035 0.000 2.823 29 V HA 0.517 4.637 4.120 0.001 0.000 0.312 29 V C -0.333 175.534 176.094 -0.378 0.000 1.072 29 V CA -1.111 61.010 62.300 -0.299 0.000 0.937 29 V CB 1.844 33.337 31.823 -0.551 0.000 1.013 29 V HN 0.338 nan 8.190 nan 0.000 0.430 30 V N 3.587 123.177 119.914 -0.540 0.000 2.432 30 V HA 0.404 4.524 4.120 0.001 0.000 0.275 30 V C -0.358 175.487 176.094 -0.415 0.000 1.043 30 V CA -0.001 62.038 62.300 -0.435 0.000 0.925 30 V CB 0.927 32.306 31.823 -0.740 0.000 0.985 30 V HN 0.734 nan 8.190 nan 0.000 0.466 31 F N 3.170 123.125 119.950 0.009 0.000 2.405 31 F HA 0.287 4.814 4.527 0.001 0.000 0.358 31 F C 0.503 176.336 175.800 0.056 0.000 1.151 31 F CA -0.494 57.539 58.000 0.054 0.000 1.161 31 F CB 0.458 39.531 39.000 0.122 0.000 1.245 31 F HN 0.446 nan 8.300 nan 0.000 0.545 32 D N 1.974 122.370 120.400 -0.007 0.000 2.396 32 D HA 0.103 4.743 4.640 0.001 0.000 0.225 32 D C 1.180 177.425 176.300 -0.092 0.000 1.121 32 D CA -0.202 53.751 54.000 -0.079 0.000 0.853 32 D CB 0.974 41.708 40.800 -0.111 0.000 1.043 32 D HN 0.538 nan 8.370 nan 0.000 0.500 33 T N -0.030 114.381 114.554 -0.238 0.000 3.113 33 T HA 0.035 4.385 4.350 0.001 0.000 0.263 33 T C 1.821 176.572 174.700 0.084 0.000 1.143 33 T CA 0.362 62.324 62.100 -0.229 0.000 1.090 33 T CB 0.063 68.423 68.868 -0.847 0.000 0.922 33 T HN 0.325 nan 8.240 nan 0.000 0.521 34 G N 1.165 109.995 108.800 0.051 0.000 2.650 34 G HA2 0.293 4.254 3.960 0.001 0.000 0.214 34 G HA3 0.293 4.254 3.960 0.001 0.000 0.214 34 G C 0.597 175.609 174.900 0.188 0.000 1.136 34 G CA 0.384 45.563 45.100 0.132 0.000 0.789 34 G HN 0.786 nan 8.290 nan 0.000 0.536 35 S N -2.112 113.700 115.700 0.185 0.000 2.720 35 S HA 0.632 5.103 4.470 0.001 0.000 0.287 35 S C -0.007 174.700 174.600 0.179 0.000 1.168 35 S CA -0.060 58.276 58.200 0.227 0.000 0.832 35 S CB 1.831 65.262 63.200 0.385 0.000 1.166 35 S HN -0.024 nan 8.310 nan 0.000 0.493 36 S N -0.045 115.756 115.700 0.168 0.000 2.847 36 S HA 0.370 4.840 4.470 0.001 0.000 0.254 36 S C -0.497 174.172 174.600 0.115 0.000 1.039 36 S CA -0.466 57.812 58.200 0.131 0.000 1.113 36 S CB -0.372 62.906 63.200 0.130 0.000 1.092 36 S HN 0.671 nan 8.310 nan 0.000 0.620 37 N N 1.035 119.824 118.700 0.147 0.000 2.456 37 N HA 0.585 5.325 4.740 0.001 0.000 0.296 37 N C -0.961 174.641 175.510 0.153 0.000 1.102 37 N CA -0.443 52.696 53.050 0.149 0.000 0.924 37 N CB 1.434 40.023 38.487 0.171 0.000 1.186 37 N HN -0.088 nan 8.380 nan 0.000 0.492 38 V N 2.493 122.479 119.914 0.121 0.000 2.532 38 V HA 0.638 4.759 4.120 0.001 0.000 0.295 38 V C -0.608 175.596 176.094 0.184 0.000 1.041 38 V CA -0.520 61.805 62.300 0.041 0.000 0.926 38 V CB 0.662 32.491 31.823 0.011 0.000 0.992 38 V HN 0.721 nan 8.190 nan 0.000 0.457 39 W N 4.295 125.554 121.300 -0.068 0.000 3.275 39 W HA 0.751 5.411 4.660 0.001 0.000 0.306 39 W C -2.047 174.347 176.519 -0.207 0.000 1.259 39 W CA -1.061 56.234 57.345 -0.083 0.000 1.194 39 W CB 1.023 30.427 29.460 -0.094 0.000 1.375 39 W HN 0.598 nan 8.180 nan 0.000 0.564 40 V N -1.796 118.193 119.914 0.124 0.000 3.114 40 V HA 0.705 4.825 4.120 0.001 0.000 0.308 40 V C -2.921 173.270 176.094 0.163 0.000 1.168 40 V CA -2.984 59.206 62.300 -0.183 0.000 1.015 40 V CB 1.743 32.972 31.823 -0.990 0.000 1.050 40 V HN 0.308 nan 8.190 nan 0.000 0.433 41 P HA 0.247 nan 4.420 nan 0.000 0.268 41 P C -0.352 177.036 177.300 0.146 0.000 1.205 41 P CA 0.469 63.670 63.100 0.167 0.000 0.771 41 P CB 0.762 32.582 31.700 0.201 0.000 0.858 42 S N 1.133 116.889 115.700 0.094 0.000 2.616 42 S HA 0.210 4.680 4.470 0.001 0.000 0.277 42 S C 1.496 176.186 174.600 0.150 0.000 1.234 42 S CA -0.072 58.213 58.200 0.142 0.000 1.028 42 S CB 0.284 63.532 63.200 0.080 0.000 0.988 42 S HN 0.459 nan 8.310 nan 0.000 0.522 43 S N 3.390 119.180 115.700 0.150 0.000 2.423 43 S HA -0.013 4.457 4.470 0.001 0.000 0.231 43 S C 1.004 175.657 174.600 0.089 0.000 1.014 43 S CA 0.726 58.982 58.200 0.093 0.000 0.965 43 S CB -0.422 62.796 63.200 0.030 0.000 0.785 43 S HN 0.770 nan 8.310 nan 0.000 0.495 44 K N 0.553 121.030 120.400 0.129 0.000 2.589 44 K HA 0.216 4.536 4.320 0.001 0.000 0.204 44 K C -0.150 176.525 176.600 0.126 0.000 1.029 44 K CA -0.255 56.112 56.287 0.133 0.000 1.177 44 K CB -0.354 32.266 32.500 0.200 0.000 0.902 44 K HN 0.397 nan 8.250 nan 0.000 0.501 45 c N 1.800 120.460 118.600 0.102 0.000 2.285 45 c HA 0.179 4.749 4.570 0.001 0.000 0.335 45 c C 1.963 176.121 174.090 0.113 0.000 1.267 45 c CA -0.552 55.828 56.329 0.084 0.000 1.762 45 c CB -0.158 42.377 42.510 0.041 0.000 2.365 45 c HN 0.667 nan 8.230 nan 0.000 0.527 46 S N 4.231 120.028 115.700 0.162 0.000 2.406 46 S HA 0.010 4.480 4.470 0.001 0.000 0.211 46 S C -0.074 174.604 174.600 0.129 0.000 1.045 46 S CA 0.763 59.046 58.200 0.138 0.000 1.058 46 S CB -0.827 62.456 63.200 0.137 0.000 1.044 46 S HN 1.066 nan 8.310 nan 0.000 0.413 47 Y N 0.368 120.671 120.300 0.005 0.000 2.712 47 Y HA -0.166 4.384 4.550 0.001 0.000 0.033 47 Y C 1.388 177.301 175.900 0.022 0.000 1.937 47 Y CA 0.252 58.366 58.100 0.023 0.000 1.267 47 Y CB -1.668 36.805 38.460 0.022 0.000 1.929 47 Y HN 0.451 nan 8.280 nan 0.000 0.282 48 T N 1.335 115.972 114.554 0.140 0.000 2.803 48 T HA -0.223 4.128 4.350 0.001 0.000 0.269 48 T C 1.770 176.565 174.700 0.158 0.000 1.052 48 T CA 2.029 64.189 62.100 0.101 0.000 1.136 48 T CB -0.040 68.908 68.868 0.132 0.000 0.864 48 T HN 0.776 nan 8.240 nan 0.000 0.467 49 A N -0.245 122.734 122.820 0.265 0.000 1.969 49 A HA -0.049 4.271 4.320 0.001 0.000 0.218 49 A C 2.710 180.488 177.584 0.324 0.000 1.169 49 A CA 1.509 53.759 52.037 0.354 0.000 0.635 49 A CB -1.122 18.129 19.000 0.419 0.000 0.810 49 A HN 0.699 nan 8.150 nan 0.000 0.445 50 c N -1.220 117.506 118.600 0.210 0.000 2.432 50 c HA -0.000 4.570 4.570 0.001 0.000 0.282 50 c C 2.579 176.692 174.090 0.039 0.000 1.388 50 c CA 0.914 57.333 56.329 0.150 0.000 1.777 50 c CB -1.091 41.493 42.510 0.124 0.000 1.882 50 c HN 0.462 nan 8.230 nan 0.000 0.520 51 V N -1.230 118.621 119.914 -0.105 0.000 2.871 51 V HA -0.131 3.989 4.120 0.001 0.000 0.256 51 V C 1.415 177.239 176.094 -0.449 0.000 1.082 51 V CA 1.583 63.686 62.300 -0.328 0.000 1.105 51 V CB -0.649 30.850 31.823 -0.540 0.000 0.713 51 V HN 0.647 nan 8.190 nan 0.000 0.473 52 Y N -1.750 118.483 120.300 -0.112 0.000 2.458 52 Y HA 0.312 4.862 4.550 0.001 0.000 0.256 52 Y C 0.910 176.532 175.900 -0.463 0.000 1.159 52 Y CA -0.417 57.509 58.100 -0.290 0.000 1.261 52 Y CB 0.273 38.509 38.460 -0.374 0.000 1.119 52 Y HN 0.377 nan 8.280 nan 0.000 0.524 53 H N -1.070 118.069 119.070 0.114 0.000 2.834 53 H HA 0.337 4.893 4.556 0.001 0.000 0.369 53 H C -0.495 174.891 175.328 0.097 0.000 1.174 53 H CA -1.276 54.822 56.048 0.084 0.000 1.165 53 H CB 1.175 30.987 29.762 0.084 0.000 1.820 53 H HN -0.162 nan 8.280 nan 0.000 0.558 54 K N 1.634 122.184 120.400 0.250 0.000 2.382 54 K HA 0.213 4.533 4.320 0.001 0.000 0.275 54 K C -0.720 176.128 176.600 0.412 0.000 1.009 54 K CA -0.045 56.359 56.287 0.196 0.000 0.970 54 K CB 0.524 33.000 32.500 -0.040 0.000 0.934 54 K HN 0.308 nan 8.250 nan 0.000 0.479 55 L N 3.592 125.017 121.223 0.336 0.000 2.334 55 L HA 0.440 4.780 4.340 0.001 0.000 0.276 55 L C -0.193 176.972 176.870 0.491 0.000 1.014 55 L CA -1.033 54.030 54.840 0.371 0.000 0.815 55 L CB 0.912 43.088 42.059 0.196 0.000 1.268 55 L HN 0.515 nan 8.230 nan 0.000 0.428 56 F N 2.049 122.198 119.950 0.332 0.000 2.410 56 F HA 0.257 4.784 4.527 0.000 0.000 0.348 56 F C -0.020 175.880 175.800 0.167 0.000 1.106 56 F CA -0.132 58.067 58.000 0.332 0.000 1.163 56 F CB 0.910 40.008 39.000 0.162 0.000 1.129 56 F HN 0.404 nan 8.300 nan 0.000 0.516 57 D N 5.108 125.125 120.400 -0.638 0.000 2.461 57 D HA 0.345 4.985 4.640 0.001 0.000 0.240 57 D C 0.639 176.360 176.300 -0.966 0.000 1.094 57 D CA -0.030 53.636 54.000 -0.557 0.000 0.868 57 D CB 1.602 42.242 40.800 -0.267 0.000 1.062 57 D HN 0.690 nan 8.370 nan 0.000 0.530 58 A N 2.654 124.903 122.820 -0.952 0.000 1.940 58 A HA -0.190 4.131 4.320 0.001 0.000 0.219 58 A C 2.098 179.375 177.584 -0.511 0.000 1.176 58 A CA 2.085 53.572 52.037 -0.918 0.000 0.631 58 A CB -0.571 17.702 19.000 -1.211 0.000 0.814 58 A HN 0.599 nan 8.150 nan 0.000 0.446 59 S N -0.017 115.487 115.700 -0.327 0.000 2.440 59 S HA -0.165 4.305 4.470 0.001 0.000 0.238 59 S C 0.985 175.523 174.600 -0.102 0.000 1.010 59 S CA 1.463 59.577 58.200 -0.144 0.000 0.972 59 S CB -0.423 62.717 63.200 -0.101 0.000 0.774 59 S HN 0.534 nan 8.310 nan 0.000 0.501 60 D N 1.117 121.420 120.400 -0.162 0.000 2.349 60 D HA 0.200 4.840 4.640 0.001 0.000 0.215 60 D C 0.261 176.539 176.300 -0.037 0.000 1.016 60 D CA 0.341 54.283 54.000 -0.096 0.000 0.870 60 D CB 0.278 41.008 40.800 -0.118 0.000 0.917 60 D HN 0.412 nan 8.370 nan 0.000 0.524 61 S N -0.128 115.564 115.700 -0.014 0.000 2.433 61 S HA 0.236 4.706 4.470 0.001 0.000 0.310 61 S C 1.213 175.920 174.600 0.177 0.000 1.097 61 S CA -0.619 57.656 58.200 0.125 0.000 1.103 61 S CB 1.075 64.440 63.200 0.275 0.000 0.992 61 S HN 0.055 nan 8.310 nan 0.000 0.469 62 S N 3.164 118.951 115.700 0.145 0.000 2.522 62 S HA -0.049 4.422 4.470 0.001 0.000 0.227 62 S C 1.413 176.109 174.600 0.160 0.000 0.986 62 S CA 0.728 59.009 58.200 0.135 0.000 0.929 62 S CB -0.301 62.954 63.200 0.092 0.000 0.769 62 S HN 0.782 nan 8.310 nan 0.000 0.529 63 S N -0.383 115.434 115.700 0.196 0.000 2.556 63 S HA 0.220 4.691 4.470 0.001 0.000 0.216 63 S C 0.208 174.956 174.600 0.246 0.000 0.970 63 S CA -0.749 57.562 58.200 0.185 0.000 0.912 63 S CB -0.774 62.521 63.200 0.159 0.000 0.790 63 S HN 0.593 nan 8.310 nan 0.000 0.504 64 Y N 3.319 123.739 120.300 0.200 0.000 2.511 64 Y HA 0.410 4.961 4.550 0.001 0.000 0.332 64 Y C 0.055 176.065 175.900 0.183 0.000 1.177 64 Y CA -0.179 58.071 58.100 0.250 0.000 1.422 64 Y CB 0.487 39.144 38.460 0.328 0.000 1.271 64 Y HN 0.066 nan 8.280 nan 0.000 0.550 65 K N 6.492 126.557 120.400 -0.558 0.000 2.463 65 K HA 0.154 4.474 4.320 0.001 0.000 0.255 65 K C -1.198 174.920 176.600 -0.803 0.000 0.942 65 K CA -0.778 55.214 56.287 -0.493 0.000 0.814 65 K CB 0.631 33.020 32.500 -0.185 0.000 1.122 65 K HN 0.900 nan 8.250 nan 0.000 0.425 66 H N 3.840 122.472 119.070 -0.730 0.000 2.790 66 H HA 0.043 4.599 4.556 0.001 0.000 0.358 66 H C -0.611 174.624 175.328 -0.154 0.000 1.103 66 H CA 1.104 56.928 56.048 -0.374 0.000 1.426 66 H CB 1.239 30.958 29.762 -0.071 0.000 1.424 66 H HN 0.830 nan 8.280 nan 0.000 0.599 67 N N 1.933 120.252 118.700 -0.634 0.000 3.233 67 N HA 0.017 4.757 4.740 0.001 0.000 0.244 67 N C 1.183 176.429 175.510 -0.439 0.000 1.007 67 N CA 1.123 53.958 53.050 -0.359 0.000 1.103 67 N CB 0.288 38.652 38.487 -0.204 0.000 1.573 67 N HN 0.825 nan 8.380 nan 0.000 0.694 68 G N 0.372 108.950 108.800 -0.370 0.000 2.258 68 G HA2 -0.235 3.725 3.960 0.001 0.000 0.233 68 G HA3 -0.235 3.725 3.960 0.001 0.000 0.233 68 G C 0.025 174.921 174.900 -0.006 0.000 1.006 68 G CA 0.655 45.650 45.100 -0.176 0.000 0.620 68 G HN 0.499 nan 8.290 nan 0.000 0.511 69 T N 2.966 117.508 114.554 -0.019 0.000 2.849 69 T HA 0.293 4.643 4.350 0.001 0.000 0.289 69 T C 0.515 175.230 174.700 0.025 0.000 1.010 69 T CA 0.543 62.640 62.100 -0.005 0.000 1.161 69 T CB 0.717 69.569 68.868 -0.027 0.000 0.989 69 T HN 0.400 nan 8.240 nan 0.000 0.523 70 E N 1.362 121.573 120.200 0.018 0.000 2.398 70 E HA 0.222 4.573 4.350 0.001 0.000 0.263 70 E C -0.508 176.078 176.600 -0.024 0.000 1.046 70 E CA -0.271 56.140 56.400 0.018 0.000 0.908 70 E CB 0.813 30.515 29.700 0.004 0.000 0.963 70 E HN 0.256 nan 8.360 nan 0.000 0.431 71 L N 2.105 123.296 121.223 -0.053 0.000 2.470 71 L HA 0.292 4.632 4.340 0.001 0.000 0.268 71 L C -1.086 175.698 176.870 -0.143 0.000 0.964 71 L CA -0.155 54.625 54.840 -0.100 0.000 0.839 71 L CB 2.339 44.321 42.059 -0.128 0.000 1.276 71 L HN 0.322 nan 8.230 nan 0.000 0.403 72 T N 5.938 120.408 114.554 -0.140 0.000 2.847 72 T HA 0.590 4.941 4.350 0.001 0.000 0.291 72 T C -0.627 173.951 174.700 -0.203 0.000 0.998 72 T CA -0.281 61.716 62.100 -0.171 0.000 0.967 72 T CB 0.817 69.614 68.868 -0.119 0.000 0.954 72 T HN 0.367 nan 8.240 nan 0.000 0.441 73 L N 3.827 124.871 121.223 -0.299 0.000 2.280 73 L HA 0.538 4.878 4.340 0.001 0.000 0.287 73 L C 0.515 177.093 176.870 -0.487 0.000 1.023 73 L CA -0.766 53.832 54.840 -0.403 0.000 0.819 73 L CB 1.096 42.864 42.059 -0.486 0.000 1.212 73 L HN 0.341 nan 8.230 nan 0.000 0.420 74 R N 3.283 123.552 120.500 -0.384 0.000 2.215 74 R HA 0.417 4.757 4.340 0.001 0.000 0.337 74 R C -1.189 174.956 176.300 -0.258 0.000 1.010 74 R CA -0.578 55.371 56.100 -0.251 0.000 0.871 74 R CB 0.924 31.160 30.300 -0.106 0.000 1.134 74 R HN 0.362 nan 8.270 nan 0.000 0.477 75 Y N -0.100 120.267 120.300 0.112 0.000 2.432 75 Y HA 0.043 4.593 4.550 0.001 0.000 0.322 75 Y C 1.918 177.880 175.900 0.104 0.000 1.246 75 Y CA -0.637 57.540 58.100 0.129 0.000 1.268 75 Y CB 1.263 39.837 38.460 0.190 0.000 1.276 75 Y HN 0.569 nan 8.280 nan 0.000 0.499 76 S N -1.334 114.529 115.700 0.272 0.000 2.400 76 S HA -0.188 4.283 4.470 0.001 0.000 0.232 76 S C 1.219 175.913 174.600 0.157 0.000 1.025 76 S CA 1.721 60.023 58.200 0.171 0.000 0.993 76 S CB -0.926 62.359 63.200 0.143 0.000 0.808 76 S HN 0.828 nan 8.310 nan 0.000 0.478 77 T N -2.407 112.257 114.554 0.184 0.000 3.092 77 T HA 0.619 4.970 4.350 0.001 0.000 0.258 77 T C 0.529 175.307 174.700 0.131 0.000 1.031 77 T CA 0.031 62.206 62.100 0.126 0.000 0.925 77 T CB 0.494 69.407 68.868 0.074 0.000 1.036 77 T HN 0.794 nan 8.240 nan 0.000 0.544 78 G N -0.135 108.806 108.800 0.236 0.000 2.338 78 G HA2 0.474 4.434 3.960 0.001 0.000 0.295 78 G HA3 0.474 4.434 3.960 0.001 0.000 0.295 78 G C -1.604 173.513 174.900 0.361 0.000 1.461 78 G CA -0.729 44.547 45.100 0.293 0.000 0.817 78 G HN 0.147 nan 8.290 nan 0.000 0.556 79 T N 0.091 114.815 114.554 0.284 0.000 2.881 79 T HA 0.690 5.040 4.350 0.001 0.000 0.290 79 T C -0.109 174.573 174.700 -0.029 0.000 1.000 79 T CA -0.316 61.835 62.100 0.086 0.000 0.978 79 T CB 1.528 70.402 68.868 0.010 0.000 0.997 79 T HN 1.599 nan 8.240 nan 0.000 0.443 80 V N 0.439 120.203 119.914 -0.251 0.000 2.769 80 V HA 0.979 5.099 4.120 0.001 0.000 0.312 80 V C -0.400 175.420 176.094 -0.457 0.000 1.061 80 V CA -0.718 61.277 62.300 -0.508 0.000 0.931 80 V CB 1.983 33.187 31.823 -1.031 0.000 1.010 80 V HN 0.848 nan 8.190 nan 0.000 0.433 81 S N 1.486 116.933 115.700 -0.422 0.000 2.599 81 S HA 1.037 5.508 4.470 0.001 0.000 0.294 81 S C 0.207 174.623 174.600 -0.307 0.000 1.094 81 S CA -0.011 58.008 58.200 -0.302 0.000 0.931 81 S CB 1.764 64.851 63.200 -0.188 0.000 1.093 81 S HN 1.713 nan 8.310 nan 0.000 0.488 82 G N 0.561 109.235 108.800 -0.209 0.000 2.435 82 G HA2 0.586 4.546 3.960 0.001 0.000 0.228 82 G HA3 0.586 4.546 3.960 0.001 0.000 0.228 82 G C -2.080 172.810 174.900 -0.017 0.000 1.198 82 G CA -0.563 44.443 45.100 -0.158 0.000 0.948 82 G HN 0.918 nan 8.290 nan 0.000 0.487 83 F N -0.925 118.944 119.950 -0.135 0.000 2.613 83 F HA 0.823 5.350 4.527 0.000 0.000 0.310 83 F C -0.683 175.007 175.800 -0.182 0.000 1.085 83 F CA -1.528 56.391 58.000 -0.135 0.000 0.945 83 F CB 1.184 40.123 39.000 -0.103 0.000 1.298 83 F HN 0.472 nan 8.300 nan 0.000 0.455 84 L N 2.317 123.498 121.223 -0.070 0.000 2.439 84 L HA 0.549 4.889 4.340 0.001 0.000 0.269 84 L C -0.081 176.649 176.870 -0.234 0.000 1.179 84 L CA 0.040 54.745 54.840 -0.223 0.000 0.828 84 L CB 1.407 43.376 42.059 -0.150 0.000 1.106 84 L HN 0.872 nan 8.230 nan 0.000 0.467 85 S N 1.414 116.811 115.700 -0.505 0.000 2.579 85 S HA 0.417 4.887 4.470 0.001 0.000 0.272 85 S C -1.250 173.041 174.600 -0.514 0.000 1.141 85 S CA -0.682 57.264 58.200 -0.423 0.000 0.843 85 S CB 2.420 65.413 63.200 -0.345 0.000 1.122 85 S HN 0.573 nan 8.310 nan 0.000 0.468 86 Q N 0.993 120.665 119.800 -0.213 0.000 2.365 86 Q HA 0.662 5.003 4.340 0.001 0.000 0.269 86 Q C -1.945 174.180 176.000 0.210 0.000 1.061 86 Q CA -0.460 55.333 55.803 -0.016 0.000 0.816 86 Q CB 1.621 30.324 28.738 -0.057 0.000 1.325 86 Q HN 0.689 nan 8.270 nan 0.000 0.446 87 D N 1.808 122.399 120.400 0.317 0.000 2.764 87 D HA 0.283 4.923 4.640 0.001 0.000 0.293 87 D C -1.298 175.105 176.300 0.171 0.000 1.287 87 D CA -0.474 53.710 54.000 0.306 0.000 0.768 87 D CB 1.284 42.362 40.800 0.464 0.000 1.288 87 D HN 0.610 nan 8.370 nan 0.000 0.426 88 I N 1.940 122.588 120.570 0.131 0.000 2.416 88 I HA 0.297 4.467 4.170 0.001 0.000 0.288 88 I C 0.120 176.248 176.117 0.018 0.000 1.051 88 I CA -0.203 61.140 61.300 0.071 0.000 1.375 88 I CB 0.617 38.665 38.000 0.079 0.000 1.407 88 I HN 0.168 nan 8.210 nan 0.000 0.516 89 I N 5.780 126.341 120.570 -0.016 0.000 2.404 89 I HA 0.254 4.425 4.170 0.001 0.000 0.293 89 I C -0.125 175.987 176.117 -0.007 0.000 0.992 89 I CA -0.395 60.871 61.300 -0.056 0.000 1.149 89 I CB 1.928 39.857 38.000 -0.118 0.000 1.315 89 I HN 0.472 nan 8.210 nan 0.000 0.446 90 T N 5.818 120.378 114.554 0.009 0.000 2.749 90 T HA 0.366 4.716 4.350 0.001 0.000 0.287 90 T C -0.492 174.234 174.700 0.043 0.000 0.970 90 T CA -0.440 61.677 62.100 0.028 0.000 0.980 90 T CB 1.632 70.522 68.868 0.036 0.000 0.924 90 T HN 0.332 nan 8.240 nan 0.000 0.456 91 V N 4.143 124.086 119.914 0.047 0.000 2.462 91 V HA 0.680 4.800 4.120 0.001 0.000 0.288 91 V C 0.450 176.566 176.094 0.037 0.000 1.020 91 V CA 0.820 63.163 62.300 0.072 0.000 0.857 91 V CB 0.213 32.100 31.823 0.106 0.000 1.013 91 V HN 1.213 nan 8.190 nan 0.000 0.431 92 G N 5.801 114.619 108.800 0.029 0.000 2.531 92 G HA2 -0.182 3.778 3.960 0.001 0.000 0.274 92 G HA3 -0.182 3.778 3.960 0.001 0.000 0.274 92 G C 0.910 175.821 174.900 0.018 0.000 1.159 92 G CA 0.161 45.266 45.100 0.009 0.000 0.969 92 G HN 1.972 nan 8.290 nan 0.000 0.554 93 G N -0.237 108.572 108.800 0.015 0.000 3.141 93 G HA2 0.465 4.425 3.960 0.001 0.000 0.218 93 G HA3 0.465 4.425 3.960 0.001 0.000 0.218 93 G C 0.579 175.489 174.900 0.017 0.000 1.170 93 G CA 0.576 45.686 45.100 0.017 0.000 0.769 93 G HN 0.606 nan 8.290 nan 0.000 0.546 94 I N 0.649 121.230 120.570 0.017 0.000 2.428 94 I HA 0.374 4.544 4.170 0.001 0.000 0.296 94 I C -0.208 175.920 176.117 0.017 0.000 0.985 94 I CA -0.275 61.033 61.300 0.014 0.000 1.260 94 I CB 1.460 39.466 38.000 0.010 0.000 1.389 94 I HN -0.188 nan 8.210 nan 0.000 0.484 95 T N 5.427 119.990 114.554 0.014 0.000 2.840 95 T HA 0.614 4.965 4.350 0.001 0.000 0.287 95 T C -1.262 173.446 174.700 0.012 0.000 0.991 95 T CA -0.450 61.660 62.100 0.017 0.000 0.964 95 T CB 0.980 69.861 68.868 0.022 0.000 0.954 95 T HN 0.434 nan 8.240 nan 0.000 0.438 96 V N 5.041 124.962 119.914 0.012 0.000 2.808 96 V HA 0.652 4.772 4.120 0.001 0.000 0.308 96 V C 0.267 176.373 176.094 0.020 0.000 1.099 96 V CA -0.344 61.962 62.300 0.010 0.000 0.920 96 V CB 2.545 34.368 31.823 -0.000 0.000 1.014 96 V HN 1.030 nan 8.190 nan 0.000 0.425 100 M N 4.636 124.304 119.600 0.113 0.000 2.080 100 M HA 0.680 5.161 4.480 0.001 0.000 0.350 100 M C -1.347 175.006 176.300 0.087 0.000 1.173 100 M CA -0.487 54.840 55.300 0.044 0.000 1.052 100 M CB 0.381 32.968 32.600 -0.022 0.000 1.577 100 M HN 0.583 nan 8.290 nan 0.000 0.455 101 F N 2.189 122.078 119.950 -0.100 0.000 2.631 101 F HA 0.990 5.517 4.527 0.000 0.000 0.328 101 F C -0.073 175.645 175.800 -0.137 0.000 1.067 101 F CA -1.256 56.675 58.000 -0.116 0.000 0.969 101 F CB 0.739 39.627 39.000 -0.186 0.000 1.332 101 F HN 0.470 nan 8.300 nan 0.000 0.490 102 G N 0.270 109.040 108.800 -0.051 0.000 2.348 102 G HA2 0.451 4.411 3.960 0.001 0.000 0.312 102 G HA3 0.451 4.411 3.960 0.001 0.000 0.312 102 G C -1.412 173.353 174.900 -0.226 0.000 1.126 102 G CA -0.623 44.345 45.100 -0.220 0.000 0.865 102 G HN 0.715 nan 8.290 nan 0.000 0.474 103 E N 1.414 121.255 120.200 -0.598 0.000 2.055 103 E HA 0.247 4.597 4.350 0.001 0.000 0.274 103 E C -0.502 175.779 176.600 -0.530 0.000 0.949 103 E CA -0.403 55.657 56.400 -0.566 0.000 0.775 103 E CB 1.884 30.959 29.700 -1.041 0.000 1.097 103 E HN 0.170 nan 8.360 nan 0.000 0.404 104 V N 3.653 123.402 119.914 -0.276 0.000 2.455 104 V HA 0.007 4.127 4.120 0.001 0.000 0.273 104 V C 1.316 177.261 176.094 -0.249 0.000 1.045 104 V CA 0.471 62.556 62.300 -0.359 0.000 0.976 104 V CB 1.076 32.538 31.823 -0.602 0.000 0.993 104 V HN 0.807 nan 8.190 nan 0.000 0.475 105 T N 0.896 115.308 114.554 -0.237 0.000 3.023 105 T HA 0.295 4.646 4.350 0.001 0.000 0.253 105 T C 0.336 174.785 174.700 -0.418 0.000 1.038 105 T CA -0.109 61.898 62.100 -0.156 0.000 0.962 105 T CB 0.177 69.065 68.868 0.032 0.000 1.018 105 T HN 0.634 nan 8.240 nan 0.000 0.521 106 E N 2.026 121.861 120.200 -0.608 0.000 2.255 106 E HA 0.493 4.843 4.350 0.001 0.000 0.256 106 E C -0.896 175.217 176.600 -0.813 0.000 0.887 106 E CA -0.483 55.263 56.400 -1.090 0.000 0.782 106 E CB 1.847 31.175 29.700 -0.620 0.000 1.214 106 E HN 0.538 nan 8.360 nan 0.000 0.417 107 M N 1.512 120.653 119.600 -0.765 0.000 2.149 107 M HA 0.511 4.991 4.480 0.001 0.000 0.273 107 M C -2.938 173.433 176.300 0.118 0.000 0.972 107 M CA -2.207 52.886 55.300 -0.345 0.000 0.984 107 M CB 2.165 34.476 32.600 -0.483 0.000 1.699 107 M HN 0.009 nan 8.290 nan 0.000 0.462 108 P HA 0.081 nan 4.420 nan 0.000 0.266 108 P C 0.473 178.006 177.300 0.388 0.000 1.195 108 P CA 0.226 63.544 63.100 0.364 0.000 0.768 108 P CB 1.038 32.929 31.700 0.318 0.000 0.838 109 A N 4.305 127.286 122.820 0.269 0.000 2.019 109 A HA -0.064 4.256 4.320 0.001 0.000 0.219 109 A C 1.268 178.933 177.584 0.134 0.000 1.164 109 A CA 1.063 53.225 52.037 0.209 0.000 0.644 109 A CB -0.581 18.509 19.000 0.149 0.000 0.805 109 A HN 0.562 nan 8.150 nan 0.000 0.449 110 L N 0.404 121.695 121.223 0.114 0.000 2.294 110 L HA 0.306 4.646 4.340 0.001 0.000 0.283 110 L C -1.790 175.064 176.870 -0.028 0.000 1.015 110 L CA -1.536 53.318 54.840 0.025 0.000 0.831 110 L CB 2.264 44.347 42.059 0.039 0.000 1.217 110 L HN 0.108 nan 8.230 nan 0.000 0.420 111 P HA 0.074 nan 4.420 nan 0.000 0.267 111 P C 1.102 178.162 177.300 -0.400 0.000 1.289 111 P CA 0.035 62.942 63.100 -0.322 0.000 0.866 111 P CB 0.272 31.761 31.700 -0.352 0.000 1.309 112 F N -0.396 119.589 119.950 0.059 0.000 2.373 112 F HA -0.068 4.459 4.527 0.001 0.000 0.300 112 F C 2.310 178.165 175.800 0.092 0.000 1.080 112 F CA 0.964 58.980 58.000 0.026 0.000 1.417 112 F CB -0.930 38.102 39.000 0.054 0.000 1.070 112 F HN -0.107 nan 8.300 nan 0.000 0.546 113 M N -0.607 119.093 119.600 0.166 0.000 2.492 113 M HA 0.003 4.484 4.480 0.001 0.000 0.262 113 M C 1.806 178.104 176.300 -0.004 0.000 1.090 113 M CA 1.176 56.546 55.300 0.117 0.000 1.110 113 M CB -0.761 31.890 32.600 0.085 0.000 1.407 113 M HN 0.230 nan 8.290 nan 0.000 0.470 114 L N -0.866 120.331 121.223 -0.043 0.000 2.477 114 L HA 0.202 4.542 4.340 0.001 0.000 0.220 114 L C 1.064 177.859 176.870 -0.125 0.000 1.106 114 L CA -0.383 54.414 54.840 -0.072 0.000 0.851 114 L CB -0.456 41.571 42.059 -0.053 0.000 0.994 114 L HN 0.031 nan 8.230 nan 0.000 0.462 115 A N 0.635 123.327 122.820 -0.214 0.000 2.444 115 A HA 0.086 4.407 4.320 0.001 0.000 0.273 115 A C 1.065 178.371 177.584 -0.464 0.000 1.136 115 A CA -0.171 51.531 52.037 -0.558 0.000 0.799 115 A CB 0.189 18.561 19.000 -1.047 0.000 1.081 115 A HN 0.155 nan 8.150 nan 0.000 0.509 116 E N 1.805 121.709 120.200 -0.493 0.000 2.371 116 E HA 0.005 4.355 4.350 0.001 0.000 0.194 116 E C 0.102 176.328 176.600 -0.623 0.000 1.012 116 E CA 0.435 56.523 56.400 -0.520 0.000 0.860 116 E CB -0.130 29.187 29.700 -0.639 0.000 0.811 116 E HN 0.781 nan 8.360 nan 0.000 0.502 117 F N -0.338 119.240 119.950 -0.620 0.000 2.378 117 F HA 0.384 4.912 4.527 0.001 0.000 0.325 117 F C 1.020 176.618 175.800 -0.337 0.000 1.097 117 F CA -0.955 56.683 58.000 -0.604 0.000 1.079 117 F CB 0.731 39.422 39.000 -0.515 0.000 1.240 117 F HN -0.364 nan 8.300 nan 0.000 0.519 118 D N 0.595 120.917 120.400 -0.131 0.000 2.259 118 D HA 0.209 4.849 4.640 0.001 0.000 0.216 118 D C 0.902 177.007 176.300 -0.324 0.000 0.961 118 D CA 1.077 54.967 54.000 -0.185 0.000 0.878 118 D CB 0.274 41.166 40.800 0.153 0.000 1.009 118 D HN 0.749 nan 8.370 nan 0.000 0.490 119 G N -0.364 108.229 108.800 -0.346 0.000 3.135 119 G HA2 0.542 4.502 3.960 0.001 0.000 0.278 119 G HA3 0.542 4.502 3.960 0.001 0.000 0.278 119 G C -1.475 172.921 174.900 -0.841 0.000 1.302 119 G CA -0.314 44.208 45.100 -0.964 0.000 0.880 119 G HN -0.034 nan 8.290 nan 0.000 0.574 120 V N -0.435 118.745 119.914 -1.223 0.000 2.760 120 V HA 0.570 4.690 4.120 0.001 0.000 0.309 120 V C -0.756 174.980 176.094 -0.597 0.000 1.077 120 V CA -0.656 61.160 62.300 -0.807 0.000 0.910 120 V CB 1.951 33.396 31.823 -0.630 0.000 1.008 120 V HN 0.518 nan 8.190 nan 0.000 0.424 121 V N 3.133 122.744 119.914 -0.506 0.000 2.304 121 V HA 0.531 4.651 4.120 0.001 0.000 0.278 121 V C 0.823 176.810 176.094 -0.178 0.000 1.018 121 V CA -0.391 61.696 62.300 -0.355 0.000 0.814 121 V CB 1.515 33.040 31.823 -0.496 0.000 1.021 121 V HN 1.023 nan 8.190 nan 0.000 0.440 122 G N 5.319 114.082 108.800 -0.063 0.000 2.335 122 G HA2 0.288 4.248 3.960 0.001 0.000 0.268 122 G HA3 0.288 4.248 3.960 0.001 0.000 0.268 122 G C 0.623 175.525 174.900 0.003 0.000 1.228 122 G CA -0.352 44.757 45.100 0.014 0.000 0.968 122 G HN 0.528 nan 8.290 nan 0.000 0.459 123 M N 2.808 122.393 119.600 -0.024 0.000 2.431 123 M HA 0.166 4.647 4.480 0.001 0.000 0.237 123 M C 1.436 177.814 176.300 0.129 0.000 1.130 123 M CA -0.656 54.571 55.300 -0.121 0.000 1.002 123 M CB 0.021 32.418 32.600 -0.338 0.000 1.524 123 M HN 0.496 nan 8.290 nan 0.000 0.482 124 G N -0.322 108.596 108.800 0.197 0.000 2.621 124 G HA2 0.425 4.385 3.960 0.001 0.000 0.271 124 G HA3 0.425 4.385 3.960 0.001 0.000 0.271 124 G C -0.609 174.363 174.900 0.120 0.000 1.236 124 G CA -0.578 44.693 45.100 0.286 0.000 0.958 124 G HN 0.152 nan 8.290 nan 0.000 0.512 125 F N -0.956 119.000 119.950 0.010 0.000 2.406 125 F HA 0.232 4.760 4.527 0.001 0.000 0.327 125 F C 1.768 177.577 175.800 0.015 0.000 1.153 125 F CA -0.213 57.772 58.000 -0.024 0.000 1.218 125 F CB 1.160 40.058 39.000 -0.169 0.000 1.215 125 F HN 0.298 nan 8.300 nan 0.000 0.570 126 I N 0.809 121.518 120.570 0.233 0.000 2.361 126 I HA -0.250 3.920 4.170 0.001 0.000 0.251 126 I C 1.765 177.941 176.117 0.100 0.000 1.133 126 I CA 1.342 62.724 61.300 0.136 0.000 1.413 126 I CB -0.093 37.972 38.000 0.109 0.000 1.073 126 I HN 0.685 nan 8.210 nan 0.000 0.424 127 E N 0.526 120.782 120.200 0.094 0.000 2.171 127 E HA -0.266 4.084 4.350 0.001 0.000 0.197 127 E C 1.800 178.421 176.600 0.034 0.000 0.997 127 E CA 1.230 57.647 56.400 0.029 0.000 0.810 127 E CB -0.055 29.622 29.700 -0.038 0.000 0.738 127 E HN 0.543 nan 8.360 nan 0.000 0.467 128 Q N -0.687 119.155 119.800 0.069 0.000 2.319 128 Q HA 0.269 4.609 4.340 0.001 0.000 0.202 128 Q C -0.076 175.964 176.000 0.066 0.000 0.896 128 Q CA 0.215 56.057 55.803 0.065 0.000 0.942 128 Q CB 0.751 29.545 28.738 0.094 0.000 1.083 128 Q HN 0.145 nan 8.270 nan 0.000 0.510 129 A N 1.847 124.709 122.820 0.069 0.000 2.454 129 A HA 0.251 4.571 4.320 0.001 0.000 0.260 129 A C 0.263 177.865 177.584 0.029 0.000 1.106 129 A CA -0.350 51.723 52.037 0.060 0.000 0.780 129 A CB 0.088 19.126 19.000 0.063 0.000 1.044 129 A HN 0.096 nan 8.150 nan 0.000 0.498 130 I N 2.088 122.666 120.570 0.014 0.000 2.648 130 I HA 0.235 4.406 4.170 0.001 0.000 0.284 130 I C 1.582 177.690 176.117 -0.014 0.000 1.153 130 I CA 1.563 62.854 61.300 -0.015 0.000 1.426 130 I CB -0.185 37.787 38.000 -0.047 0.000 1.381 130 I HN 1.112 nan 8.210 nan 0.000 0.571 131 G N 5.938 114.727 108.800 -0.019 0.000 2.175 131 G HA2 -0.345 3.615 3.960 0.001 0.000 0.265 131 G HA3 -0.345 3.615 3.960 0.001 0.000 0.265 131 G C 0.847 175.742 174.900 -0.009 0.000 0.979 131 G CA 0.321 45.410 45.100 -0.019 0.000 0.663 131 G HN 0.622 nan 8.290 nan 0.000 0.533 132 R N -2.375 118.126 120.500 0.001 0.000 3.516 132 R HA -0.166 4.174 4.340 0.001 0.000 0.271 132 R C 0.769 177.077 176.300 0.013 0.000 1.098 132 R CA 1.024 57.131 56.100 0.011 0.000 0.732 132 R CB -2.519 27.785 30.300 0.006 0.000 1.152 132 R HN 0.919 nan 8.270 nan 0.000 0.455 133 V N 1.231 121.153 119.914 0.014 0.000 2.637 133 V HA 0.057 4.178 4.120 0.001 0.000 0.296 133 V C 1.289 177.403 176.094 0.032 0.000 1.046 133 V CA 0.134 62.442 62.300 0.015 0.000 1.066 133 V CB 1.516 33.346 31.823 0.011 0.000 0.968 133 V HN 0.216 nan 8.190 nan 0.000 0.483 134 T N 8.346 122.918 114.554 0.030 0.000 2.793 134 T HA 0.138 4.488 4.350 0.001 0.000 0.289 134 T C -2.177 172.554 174.700 0.052 0.000 0.956 134 T CA -0.373 61.752 62.100 0.041 0.000 1.177 134 T CB 0.457 69.344 68.868 0.031 0.000 0.897 134 T HN 0.514 nan 8.240 nan 0.000 0.533 135 P HA 0.131 nan 4.420 nan 0.000 0.268 135 P C 1.176 178.521 177.300 0.075 0.000 1.208 135 P CA -0.303 62.844 63.100 0.079 0.000 0.777 135 P CB 0.576 32.337 31.700 0.102 0.000 0.875 136 I N 1.547 122.159 120.570 0.071 0.000 2.226 136 I HA -0.251 3.919 4.170 0.001 0.000 0.245 136 I C 1.862 178.026 176.117 0.080 0.000 1.100 136 I CA 1.354 62.690 61.300 0.061 0.000 1.374 136 I CB -0.183 37.845 38.000 0.047 0.000 1.057 136 I HN 0.287 nan 8.210 nan 0.000 0.413 137 F N 1.800 121.726 119.950 -0.040 0.000 2.171 137 F HA -0.305 4.222 4.527 0.001 0.000 0.300 137 F C 1.857 177.666 175.800 0.015 0.000 1.090 137 F CA 2.114 60.092 58.000 -0.036 0.000 1.293 137 F CB -0.159 38.797 39.000 -0.072 0.000 1.013 137 F HN 0.184 nan 8.300 nan 0.000 0.486 138 D N -0.047 120.381 120.400 0.047 0.000 2.097 138 D HA -0.203 4.438 4.640 0.001 0.000 0.195 138 D C 1.879 178.136 176.300 -0.070 0.000 0.989 138 D CA 1.347 55.340 54.000 -0.011 0.000 0.827 138 D CB -0.464 40.372 40.800 0.061 0.000 0.966 138 D HN 0.208 nan 8.370 nan 0.000 0.456 139 N N 0.215 118.891 118.700 -0.040 0.000 2.166 139 N HA -0.064 4.676 4.740 0.001 0.000 0.186 139 N C 1.880 177.340 175.510 -0.083 0.000 1.019 139 N CA 0.521 53.547 53.050 -0.040 0.000 0.856 139 N CB -0.083 38.399 38.487 -0.009 0.000 0.993 139 N HN 0.285 nan 8.380 nan 0.000 0.426 140 I N 0.630 121.118 120.570 -0.137 0.000 2.286 140 I HA -0.171 3.999 4.170 0.001 0.000 0.245 140 I C 1.826 177.799 176.117 -0.240 0.000 1.104 140 I CA 0.546 61.740 61.300 -0.176 0.000 1.397 140 I CB -0.063 37.821 38.000 -0.194 0.000 1.072 140 I HN 0.023 nan 8.210 nan 0.000 0.417 141 I N 0.599 120.951 120.570 -0.362 0.000 2.361 141 I HA -0.229 3.941 4.170 0.001 0.000 0.251 141 I C 2.589 178.621 176.117 -0.143 0.000 1.133 141 I CA 1.436 62.554 61.300 -0.302 0.000 1.413 141 I CB -1.071 36.728 38.000 -0.334 0.000 1.073 141 I HN 0.164 nan 8.210 nan 0.000 0.424 142 S N 0.436 116.072 115.700 -0.107 0.000 2.419 142 S HA -0.210 4.260 4.470 0.001 0.000 0.235 142 S C 1.764 176.335 174.600 -0.048 0.000 1.019 142 S CA 0.973 59.138 58.200 -0.057 0.000 0.982 142 S CB -0.265 62.912 63.200 -0.039 0.000 0.789 142 S HN 0.565 nan 8.310 nan 0.000 0.490 143 Q N 0.299 120.064 119.800 -0.059 0.000 2.364 143 Q HA 0.087 4.428 4.340 0.001 0.000 0.207 143 Q C 1.350 177.328 176.000 -0.036 0.000 0.970 143 Q CA 0.441 56.220 55.803 -0.041 0.000 0.888 143 Q CB -0.285 28.429 28.738 -0.041 0.000 0.951 143 Q HN 0.618 nan 8.270 nan 0.000 0.469 144 G N 1.146 109.919 108.800 -0.046 0.000 2.323 144 G HA2 -0.264 3.696 3.960 0.001 0.000 0.292 144 G HA3 -0.264 3.696 3.960 0.001 0.000 0.292 144 G C 0.625 175.511 174.900 -0.023 0.000 1.040 144 G CA 0.492 45.573 45.100 -0.032 0.000 0.942 144 G HN 0.426 nan 8.290 nan 0.000 0.506 145 V N -3.435 116.462 119.914 -0.029 0.000 3.455 145 V HA 0.508 4.628 4.120 0.001 0.000 0.250 145 V C 1.462 177.554 176.094 -0.004 0.000 1.230 145 V CA 0.231 62.523 62.300 -0.014 0.000 1.105 145 V CB -0.033 31.782 31.823 -0.013 0.000 0.850 145 V HN 0.332 nan 8.190 nan 0.000 0.461 146 L N 1.518 122.733 121.223 -0.014 0.000 2.426 146 L HA 0.281 4.621 4.340 0.001 0.000 0.271 146 L C 1.687 178.578 176.870 0.034 0.000 1.169 146 L CA 0.044 54.894 54.840 0.017 0.000 0.836 146 L CB 0.755 42.821 42.059 0.012 0.000 1.112 146 L HN 0.171 nan 8.230 nan 0.000 0.465 147 K N 1.230 121.662 120.400 0.053 0.000 2.032 147 K HA -0.076 4.244 4.320 0.001 0.000 0.209 147 K C 0.104 176.741 176.600 0.060 0.000 1.048 147 K CA 1.198 57.516 56.287 0.053 0.000 0.927 147 K CB 0.179 32.715 32.500 0.060 0.000 0.712 147 K HN 0.521 nan 8.250 nan 0.000 0.441 148 E N 0.203 120.457 120.200 0.089 0.000 2.367 148 E HA 0.062 4.412 4.350 0.001 0.000 0.273 148 E C -1.371 175.329 176.600 0.167 0.000 0.903 148 E CA -0.500 55.959 56.400 0.099 0.000 0.764 148 E CB 1.668 31.418 29.700 0.083 0.000 1.252 148 E HN -0.052 nan 8.360 nan 0.000 0.446 149 D N 1.522 122.022 120.400 0.167 0.000 2.671 149 D HA 0.242 4.882 4.640 0.001 0.000 0.228 149 D C -1.047 175.463 176.300 0.350 0.000 1.102 149 D CA 0.103 54.273 54.000 0.283 0.000 1.044 149 D CB -0.326 40.590 40.800 0.193 0.000 1.113 149 D HN 0.009 nan 8.370 nan 0.000 0.480 150 V N 2.383 122.538 119.914 0.401 0.000 3.178 150 V HA 0.591 4.712 4.120 0.001 0.000 0.302 150 V C -0.920 175.281 176.094 0.178 0.000 1.262 150 V CA -1.031 61.353 62.300 0.141 0.000 1.030 150 V CB 2.263 34.108 31.823 0.037 0.000 1.074 150 V HN 0.214 nan 8.190 nan 0.000 0.438 151 F N 0.330 120.190 119.950 -0.149 0.000 2.608 151 F HA 0.904 5.431 4.527 0.000 0.000 0.309 151 F C -0.566 175.212 175.800 -0.037 0.000 1.103 151 F CA -0.565 57.337 58.000 -0.164 0.000 0.954 151 F CB 1.812 40.550 39.000 -0.436 0.000 1.267 151 F HN 0.274 nan 8.300 nan 0.000 0.444 152 S N 1.933 117.728 115.700 0.159 0.000 2.566 152 S HA 0.755 5.225 4.470 0.001 0.000 0.298 152 S C -1.513 173.075 174.600 -0.020 0.000 1.083 152 S CA -0.668 57.585 58.200 0.089 0.000 0.978 152 S CB 1.690 65.014 63.200 0.207 0.000 1.073 152 S HN 0.563 nan 8.310 nan 0.000 0.491 153 F N 1.728 121.462 119.950 -0.359 0.000 2.540 153 F HA 0.494 5.021 4.527 0.001 0.000 0.317 153 F C -0.825 174.577 175.800 -0.663 0.000 1.104 153 F CA -0.797 56.950 58.000 -0.421 0.000 0.913 153 F CB 1.509 40.250 39.000 -0.432 0.000 1.170 153 F HN 0.603 nan 8.300 nan 0.000 0.450 154 Y N 4.326 124.406 120.300 -0.367 0.000 2.338 154 Y HA 0.530 5.080 4.550 0.001 0.000 0.333 154 Y C -2.060 173.841 175.900 0.002 0.000 0.968 154 Y CA -1.375 56.585 58.100 -0.233 0.000 1.123 154 Y CB 0.677 39.103 38.460 -0.057 0.000 1.165 154 Y HN 0.415 nan 8.280 nan 0.000 0.452 155 Y N 5.005 124.821 120.300 -0.807 0.000 2.328 155 Y HA 0.334 4.884 4.550 0.001 0.000 0.336 155 Y C 0.138 175.534 175.900 -0.840 0.000 0.960 155 Y CA -1.528 56.056 58.100 -0.859 0.000 1.134 155 Y CB 1.333 39.219 38.460 -0.957 0.000 1.166 155 Y HN 0.683 nan 8.280 nan 0.000 0.464 156 N N 2.140 120.581 118.700 -0.432 0.000 2.413 156 N HA 0.365 5.105 4.740 0.001 0.000 0.266 156 N C -0.608 174.929 175.510 0.045 0.000 1.238 156 N CA -0.471 52.450 53.050 -0.215 0.000 0.972 156 N CB 0.812 39.270 38.487 -0.050 0.000 1.210 156 N HN 0.561 nan 8.380 nan 0.000 0.547 157 R N 0.332 120.867 120.500 0.059 0.000 2.474 157 R HA 0.248 4.588 4.340 0.001 0.000 0.295 157 R C -0.636 175.696 176.300 0.054 0.000 0.980 157 R CA -0.729 55.416 56.100 0.075 0.000 0.934 157 R CB 0.852 31.189 30.300 0.061 0.000 1.101 157 R HN 0.512 nan 8.270 nan 0.000 0.469 158 D N 1.266 121.687 120.400 0.036 0.000 2.389 158 D HA 0.400 5.041 4.640 0.001 0.000 0.247 158 D C -0.315 175.988 176.300 0.005 0.000 1.128 158 D CA 0.902 54.899 54.000 -0.005 0.000 0.884 158 D CB 1.292 42.062 40.800 -0.050 0.000 1.194 158 D HN 0.745 nan 8.370 nan 0.000 0.441 159 S N 1.708 117.408 115.700 -0.001 0.000 0.000 159 S HA 0.419 4.890 4.470 0.001 0.000 0.000 159 S C -0.027 nan 174.600 nan 0.000 0.000 159 S CA -0.431 nan 58.200 nan 0.000 0.000 159 S CB 1.223 nan 63.200 nan 0.000 0.000 159 S HN 0.310 nan 8.310 nan 0.000 0.000 160 Q N -1.454 118.356 119.800 0.016 0.000 0.000 160 Q HA 0.074 4.415 4.340 0.001 0.000 0.000 160 Q C -0.865 175.155 176.000 0.035 0.000 0.000 160 Q CA -0.002 55.815 55.803 0.023 0.000 0.000 160 Q CB 0.058 28.809 28.738 0.023 0.000 0.000 160 Q HN 0.859 nan 8.270 nan 0.000 0.000 161 L N 1.401 122.689 121.223 0.108 0.000 2.305 161 L HA 0.574 4.915 4.340 0.001 0.000 0.281 161 L C 1.339 178.271 176.870 0.103 0.000 1.085 161 L CA 0.862 55.770 54.840 0.114 0.000 0.813 161 L CB 1.283 43.442 42.059 0.167 0.000 1.157 161 L HN 0.160 nan 8.230 nan 0.000 0.436 162 G N 3.055 111.886 108.800 0.052 0.000 2.421 162 G HA2 0.394 4.354 3.960 0.001 0.000 0.217 162 G HA3 0.394 4.354 3.960 0.001 0.000 0.217 162 G C 0.514 175.465 174.900 0.085 0.000 1.143 162 G CA 0.639 45.752 45.100 0.022 0.000 0.784 162 G HN 1.124 nan 8.290 nan 0.000 0.541 163 G N -1.965 106.890 108.800 0.091 0.000 2.322 163 G HA2 0.488 4.448 3.960 0.001 0.000 0.295 163 G HA3 0.488 4.448 3.960 0.001 0.000 0.295 163 G C -2.047 172.937 174.900 0.140 0.000 1.369 163 G CA -0.268 44.882 45.100 0.082 0.000 0.821 163 G HN 0.418 nan 8.290 nan 0.000 0.536 164 Q N -0.469 119.417 119.800 0.144 0.000 2.378 164 Q HA 0.509 4.850 4.340 0.001 0.000 0.262 164 Q C -1.982 173.950 176.000 -0.113 0.000 0.978 164 Q CA -0.776 55.055 55.803 0.046 0.000 0.918 164 Q CB 2.449 31.258 28.738 0.118 0.000 1.415 164 Q HN 0.919 nan 8.270 nan 0.000 0.409 165 I N 3.310 123.688 120.570 -0.320 0.000 2.441 165 I HA 0.607 4.777 4.170 0.001 0.000 0.295 165 I C -1.451 174.481 176.117 -0.310 0.000 0.994 165 I CA -0.820 60.135 61.300 -0.576 0.000 1.144 165 I CB 1.600 38.903 38.000 -1.162 0.000 1.314 165 I HN 0.437 nan 8.210 nan 0.000 0.445 166 V N 7.975 127.791 119.914 -0.163 0.000 2.409 166 V HA 0.379 4.500 4.120 0.001 0.000 0.291 166 V C -0.061 176.054 176.094 0.034 0.000 1.020 166 V CA -0.604 61.687 62.300 -0.014 0.000 0.848 166 V CB 1.440 33.335 31.823 0.120 0.000 0.990 166 V HN 0.569 nan 8.190 nan 0.000 0.430 167 L N 4.421 125.676 121.223 0.052 0.000 2.276 167 L HA 0.681 5.022 4.340 0.001 0.000 0.286 167 L C 1.266 178.281 176.870 0.242 0.000 1.061 167 L CA 0.251 55.216 54.840 0.209 0.000 0.807 167 L CB 1.076 43.254 42.059 0.198 0.000 1.177 167 L HN 0.940 nan 8.230 nan 0.000 0.429 168 G N 1.987 110.993 108.800 0.344 0.000 2.157 168 G HA2 -0.039 3.922 3.960 0.001 0.000 0.239 168 G HA3 -0.039 3.922 3.960 0.001 0.000 0.239 168 G C 0.243 175.248 174.900 0.174 0.000 0.982 168 G CA -0.084 45.162 45.100 0.243 0.000 0.650 168 G HN 1.241 nan 8.290 nan 0.000 0.527 169 G N -1.573 107.329 108.800 0.171 0.000 2.356 169 G HA2 0.836 4.796 3.960 0.001 0.000 0.281 169 G HA3 0.836 4.796 3.960 0.001 0.000 0.281 169 G C -0.479 174.534 174.900 0.187 0.000 1.246 169 G CA 0.929 46.119 45.100 0.150 0.000 0.889 169 G HN 2.003 nan 8.290 nan 0.000 0.486 170 S N -0.995 114.854 115.700 0.249 0.000 2.618 170 S HA 0.698 5.168 4.470 0.001 0.000 0.277 170 S C -2.137 172.682 174.600 0.366 0.000 1.138 170 S CA -0.515 57.931 58.200 0.409 0.000 0.844 170 S CB 2.651 66.159 63.200 0.512 0.000 1.127 170 S HN 0.746 nan 8.310 nan 0.000 0.474 171 D N 0.911 121.554 120.400 0.405 0.000 2.441 171 D HA 0.508 5.149 4.640 0.001 0.000 0.231 171 D C -1.970 174.250 176.300 -0.132 0.000 1.073 171 D CA -2.330 51.768 54.000 0.163 0.000 0.850 171 D CB 1.767 42.705 40.800 0.230 0.000 1.062 171 D HN 0.176 nan 8.370 nan 0.000 0.524 172 P HA -0.130 nan 4.420 nan 0.000 0.221 172 P C 1.097 177.923 177.300 -0.791 0.000 1.145 172 P CA 0.770 63.314 63.100 -0.927 0.000 0.795 172 P CB 0.447 31.846 31.700 -0.502 0.000 0.775 173 Q N -1.325 118.143 119.800 -0.554 0.000 2.291 173 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 173 Q C 1.291 176.807 176.000 -0.808 0.000 0.976 173 Q CA 1.363 56.796 55.803 -0.617 0.000 0.875 173 Q CB -0.614 27.752 28.738 -0.620 0.000 0.927 173 Q HN 0.433 nan 8.270 nan 0.000 0.450 174 H N -1.582 117.239 119.070 -0.415 0.000 2.542 174 H HA 0.182 4.738 4.556 0.001 0.000 0.283 174 H C -0.713 174.505 175.328 -0.184 0.000 1.059 174 H CA 0.082 55.895 56.048 -0.392 0.000 1.162 174 H CB 0.108 29.552 29.762 -0.529 0.000 1.539 174 H HN 0.195 nan 8.280 nan 0.000 0.543 175 Y N -1.698 118.398 120.300 -0.339 0.000 2.625 175 Y HA 0.631 5.181 4.550 0.001 0.000 0.338 175 Y C -0.934 174.814 175.900 -0.254 0.000 1.123 175 Y CA -1.395 56.529 58.100 -0.294 0.000 1.046 175 Y CB 1.355 39.482 38.460 -0.555 0.000 1.299 175 Y HN -0.231 nan 8.280 nan 0.000 0.464 176 E N 1.046 121.249 120.200 0.005 0.000 2.207 176 E HA 0.550 4.900 4.350 0.001 0.000 0.270 176 E C 0.207 176.813 176.600 0.010 0.000 0.927 176 E CA -0.319 56.049 56.400 -0.054 0.000 0.799 176 E CB 1.860 31.547 29.700 -0.021 0.000 1.172 176 E HN 1.151 nan 8.360 nan 0.000 0.404 177 G N 2.652 111.434 108.800 -0.030 0.000 2.564 177 G HA2 -0.315 3.645 3.960 0.001 0.000 0.273 177 G HA3 -0.315 3.645 3.960 0.001 0.000 0.273 177 G C -0.495 174.418 174.900 0.022 0.000 1.242 177 G CA 0.020 45.119 45.100 -0.001 0.000 0.951 177 G HN 0.622 nan 8.290 nan 0.000 0.564 178 N N -1.019 117.687 118.700 0.010 0.000 2.292 178 N HA 0.641 5.381 4.740 0.001 0.000 0.303 178 N C -0.525 174.947 175.510 -0.063 0.000 1.140 178 N CA -0.722 52.331 53.050 0.004 0.000 0.788 178 N CB 1.386 39.925 38.487 0.088 0.000 1.361 178 N HN 0.411 nan 8.380 nan 0.000 0.489 179 F N 0.456 120.369 119.950 -0.062 0.000 2.459 179 F HA 0.147 4.674 4.527 0.001 0.000 0.346 179 F C 0.715 176.386 175.800 -0.216 0.000 1.128 179 F CA 0.274 58.112 58.000 -0.271 0.000 1.268 179 F CB 0.488 39.141 39.000 -0.578 0.000 1.161 179 F HN 0.478 nan 8.300 nan 0.000 0.583 180 H N 2.324 121.338 119.070 -0.092 0.000 2.600 180 H HA 0.443 5.000 4.556 0.001 0.000 0.357 180 H C -1.636 173.573 175.328 -0.199 0.000 1.106 180 H CA -0.763 55.283 56.048 -0.004 0.000 1.193 180 H CB 0.899 30.738 29.762 0.127 0.000 1.594 180 H HN 0.451 nan 8.280 nan 0.000 0.526 181 Y N 3.617 123.652 120.300 -0.441 0.000 2.457 181 Y HA 0.469 5.020 4.550 0.001 0.000 0.333 181 Y C -0.514 175.258 175.900 -0.213 0.000 1.119 181 Y CA -1.054 56.872 58.100 -0.290 0.000 1.143 181 Y CB 1.257 39.554 38.460 -0.273 0.000 1.230 181 Y HN 0.474 nan 8.280 nan 0.000 0.469 182 I N 1.706 122.295 120.570 0.033 0.000 2.436 182 I HA 0.279 4.450 4.170 0.001 0.000 0.289 182 I C -0.730 175.402 176.117 0.025 0.000 1.010 182 I CA -0.655 60.678 61.300 0.056 0.000 1.098 182 I CB 1.397 39.442 38.000 0.075 0.000 1.266 182 I HN 0.557 nan 8.210 nan 0.000 0.434 183 N N 5.448 124.162 118.700 0.023 0.000 2.525 183 N HA 0.438 5.179 4.740 0.001 0.000 0.271 183 N C -0.701 174.821 175.510 0.020 0.000 1.194 183 N CA -0.665 52.393 53.050 0.013 0.000 0.964 183 N CB 0.741 39.224 38.487 -0.006 0.000 1.126 183 N HN 0.401 nan 8.380 nan 0.000 0.452 184 L N 2.127 123.364 121.223 0.024 0.000 2.461 184 L HA 0.060 4.401 4.340 0.001 0.000 0.272 184 L C 1.548 178.401 176.870 -0.028 0.000 1.197 184 L CA -0.113 54.734 54.840 0.011 0.000 0.836 184 L CB 0.461 42.503 42.059 -0.029 0.000 1.105 184 L HN 0.637 nan 8.230 nan 0.000 0.477 185 I N 1.047 121.600 120.570 -0.028 0.000 2.286 185 I HA -0.198 3.972 4.170 0.001 0.000 0.248 185 I C 0.667 176.742 176.117 -0.070 0.000 1.115 185 I CA 1.410 62.688 61.300 -0.036 0.000 1.392 185 I CB -0.137 37.850 38.000 -0.023 0.000 1.065 185 I HN 0.677 nan 8.210 nan 0.000 0.418 186 K N -1.348 118.982 120.400 -0.116 0.000 2.587 186 K HA 0.314 4.634 4.320 0.001 0.000 0.276 186 K C -0.555 175.864 176.600 -0.300 0.000 0.956 186 K CA -0.737 55.449 56.287 -0.167 0.000 0.857 186 K CB 1.144 33.557 32.500 -0.145 0.000 1.431 186 K HN -0.304 nan 8.250 nan 0.000 0.420 187 T N -0.160 114.173 114.554 -0.369 0.000 2.900 187 T HA 0.417 4.768 4.350 0.001 0.000 0.307 187 T C 1.162 175.341 174.700 -0.868 0.000 1.065 187 T CA 1.814 63.503 62.100 -0.686 0.000 1.105 187 T CB 0.098 68.673 68.868 -0.489 0.000 0.979 187 T HN 1.135 nan 8.240 nan 0.000 0.544 188 G N 1.635 109.398 108.800 -1.729 0.000 2.259 188 G HA2 -0.144 3.816 3.960 0.001 0.000 0.217 188 G HA3 -0.144 3.816 3.960 0.001 0.000 0.217 188 G C -0.167 174.382 174.900 -0.586 0.000 1.001 188 G CA 0.006 44.485 45.100 -1.036 0.000 0.627 188 G HN 1.175 nan 8.290 nan 0.000 0.501 189 V N -1.182 118.388 119.914 -0.573 0.000 2.808 189 V HA 0.584 4.704 4.120 0.001 0.000 0.308 189 V C -0.457 175.578 176.094 -0.098 0.000 1.099 189 V CA -0.950 61.255 62.300 -0.159 0.000 0.920 189 V CB 1.689 33.472 31.823 -0.066 0.000 1.014 189 V HN 0.307 nan 8.190 nan 0.000 0.425 190 W N 2.836 124.293 121.300 0.262 0.000 1.438 190 W HA 0.517 5.178 4.660 0.000 0.000 0.455 190 W C 0.496 177.098 176.519 0.138 0.000 0.656 190 W CA 0.081 57.570 57.345 0.240 0.000 2.049 190 W CB 0.297 29.878 29.460 0.202 0.000 1.683 190 W HN 0.592 nan 8.180 nan 0.000 0.228 191 Q N 3.023 122.967 119.800 0.240 0.000 2.323 191 Q HA 0.550 4.890 4.340 0.001 0.000 0.271 191 Q C -0.491 175.568 176.000 0.099 0.000 1.048 191 Q CA -0.725 55.167 55.803 0.149 0.000 0.792 191 Q CB 1.793 30.588 28.738 0.094 0.000 1.280 191 Q HN 0.459 nan 8.270 nan 0.000 0.441 192 I N -0.554 120.065 120.570 0.081 0.000 2.957 192 I HA 0.590 4.760 4.170 0.001 0.000 0.310 192 I C -0.800 175.334 176.117 0.029 0.000 1.063 192 I CA -1.275 60.054 61.300 0.049 0.000 1.033 192 I CB 2.000 40.028 38.000 0.046 0.000 1.230 192 I HN 0.523 nan 8.210 nan 0.000 0.447 193 Q N 3.086 122.895 119.800 0.015 0.000 2.304 193 Q HA 0.419 4.759 4.340 0.001 0.000 0.260 193 Q C -0.989 175.001 176.000 -0.018 0.000 0.965 193 Q CA 0.073 55.878 55.803 0.003 0.000 0.898 193 Q CB 1.209 29.943 28.738 -0.006 0.000 1.196 193 Q HN 0.757 nan 8.270 nan 0.000 0.402 194 M N 4.076 123.660 119.600 -0.026 0.000 2.268 194 M HA 0.382 4.862 4.480 0.001 0.000 0.344 194 M C -0.326 175.937 176.300 -0.061 0.000 1.106 194 M CA -0.359 54.906 55.300 -0.059 0.000 1.010 194 M CB 1.080 33.614 32.600 -0.111 0.000 1.649 194 M HN 0.526 nan 8.290 nan 0.000 0.443 195 K N 2.879 123.229 120.400 -0.084 0.000 2.374 195 K HA 0.422 4.742 4.320 0.001 0.000 0.196 195 K C 0.037 176.654 176.600 0.028 0.000 1.023 195 K CA 0.266 56.516 56.287 -0.062 0.000 1.103 195 K CB 0.469 32.838 32.500 -0.219 0.000 0.848 195 K HN 0.930 nan 8.250 nan 0.000 0.528 196 G N -0.029 108.768 108.800 -0.006 0.000 2.318 196 G HA2 0.085 4.045 3.960 0.001 0.000 0.302 196 G HA3 0.085 4.045 3.960 0.001 0.000 0.302 196 G C -1.701 173.113 174.900 -0.143 0.000 1.633 196 G CA -0.964 44.112 45.100 -0.039 0.000 0.965 196 G HN -0.136 nan 8.290 nan 0.000 0.698 197 V N 1.209 120.977 119.914 -0.243 0.000 2.407 197 V HA 0.686 4.806 4.120 0.001 0.000 0.291 197 V C 0.229 176.142 176.094 -0.302 0.000 1.018 197 V CA -0.722 61.314 62.300 -0.439 0.000 0.842 197 V CB 1.576 33.017 31.823 -0.635 0.000 0.996 197 V HN 0.894 nan 8.190 nan 0.000 0.426 198 S N 3.812 119.324 115.700 -0.313 0.000 2.462 198 S HA 0.641 5.111 4.470 0.001 0.000 0.294 198 S C -0.305 174.174 174.600 -0.203 0.000 1.144 198 S CA -0.625 57.452 58.200 -0.205 0.000 1.088 198 S CB 1.892 64.993 63.200 -0.164 0.000 1.009 198 S HN 0.433 nan 8.310 nan 0.000 0.484 199 V N 3.396 123.230 119.914 -0.134 0.000 2.347 199 V HA 0.633 4.753 4.120 0.001 0.000 0.280 199 V C 1.146 177.203 176.094 -0.062 0.000 1.021 199 V CA 0.697 62.935 62.300 -0.103 0.000 0.847 199 V CB 0.177 31.951 31.823 -0.081 0.000 0.990 199 V HN 1.240 nan 8.190 nan 0.000 0.444 200 G N 5.206 113.981 108.800 -0.042 0.000 5.155 200 G HA2 -0.331 3.629 3.960 0.001 0.000 0.239 200 G HA3 -0.331 3.629 3.960 0.001 0.000 0.239 200 G C 0.790 175.665 174.900 -0.040 0.000 1.409 200 G CA 1.189 46.275 45.100 -0.024 0.000 0.927 200 G HN 1.672 nan 8.290 nan 0.000 0.710 201 S N -2.272 113.396 115.700 -0.052 0.000 2.079 201 S HA 0.289 4.759 4.470 0.001 0.000 0.237 201 S C 0.338 174.900 174.600 -0.063 0.000 0.900 201 S CA 1.097 59.260 58.200 -0.061 0.000 1.599 201 S CB -0.146 63.025 63.200 -0.048 0.000 1.167 201 S HN 1.463 nan 8.310 nan 0.000 0.551 202 S N 3.339 119.007 115.700 -0.053 0.000 2.443 202 S HA 0.323 4.793 4.470 0.001 0.000 0.284 202 S C 0.024 174.589 174.600 -0.059 0.000 1.206 202 S CA -0.078 58.095 58.200 -0.046 0.000 1.074 202 S CB 0.540 63.720 63.200 -0.033 0.000 0.963 202 S HN 0.414 nan 8.310 nan 0.000 0.501 203 T N 4.739 119.258 114.554 -0.058 0.000 4.280 203 T HA 0.082 4.432 4.350 0.001 0.000 0.245 203 T C 1.324 176.000 174.700 -0.040 0.000 1.100 203 T CA -0.139 61.923 62.100 -0.064 0.000 1.137 203 T CB -0.943 67.894 68.868 -0.051 0.000 1.296 203 T HN 0.545 nan 8.240 nan 0.000 0.998 204 L N 0.389 121.588 121.223 -0.040 0.000 2.554 204 L HA 0.458 4.798 4.340 0.001 0.000 0.226 204 L C 0.236 177.111 176.870 0.009 0.000 1.137 204 L CA 0.694 55.525 54.840 -0.014 0.000 0.863 204 L CB -0.414 41.636 42.059 -0.014 0.000 0.985 204 L HN 0.279 nan 8.230 nan 0.000 0.451 205 L N -1.218 120.005 121.223 0.001 0.000 2.371 205 L HA 0.360 4.700 4.340 0.001 0.000 0.262 205 L C 0.325 177.217 176.870 0.037 0.000 1.006 205 L CA -1.110 53.765 54.840 0.058 0.000 0.818 205 L CB 1.941 44.078 42.059 0.129 0.000 1.354 205 L HN 0.048 nan 8.230 nan 0.000 0.415 206 c N 0.933 119.599 118.600 0.110 0.000 4.268 206 c HA -0.157 4.413 4.570 0.001 0.000 0.299 206 c C 1.741 175.852 174.090 0.035 0.000 1.429 206 c CA 0.868 57.248 56.329 0.085 0.000 2.018 206 c CB -1.801 40.707 42.510 -0.003 0.000 1.277 206 c HN 1.056 nan 8.230 nan 0.000 0.767 207 E N 0.172 120.395 120.200 0.038 0.000 2.085 207 E HA -0.167 4.183 4.350 0.001 0.000 0.194 207 E C 0.978 177.596 176.600 0.029 0.000 0.994 207 E CA 1.699 58.115 56.400 0.026 0.000 0.801 207 E CB -0.054 29.661 29.700 0.024 0.000 0.743 207 E HN 0.757 nan 8.360 nan 0.000 0.453 208 D N 0.057 120.479 120.400 0.036 0.000 2.587 208 D HA 0.207 4.847 4.640 0.001 0.000 0.233 208 D C 0.269 176.589 176.300 0.033 0.000 1.213 208 D CA 0.400 54.419 54.000 0.032 0.000 0.827 208 D CB 0.353 41.172 40.800 0.033 0.000 1.006 208 D HN 0.183 nan 8.370 nan 0.000 0.490 209 G N 0.584 109.402 108.800 0.029 0.000 2.755 209 G HA2 -0.070 3.890 3.960 0.001 0.000 0.686 209 G HA3 -0.070 3.890 3.960 0.001 0.000 0.686 209 G C 0.090 175.021 174.900 0.052 0.000 1.427 209 G CA -0.623 44.491 45.100 0.023 0.000 0.873 209 G HN 0.660 nan 8.290 nan 0.000 0.580 210 c N -0.519 118.114 118.600 0.054 0.000 3.253 210 c HA 0.804 5.375 4.570 0.001 0.000 0.362 210 c C -0.248 173.904 174.090 0.103 0.000 1.487 210 c CA -1.231 55.168 56.329 0.116 0.000 1.179 210 c CB 0.674 43.316 42.510 0.220 0.000 1.660 210 c HN 1.265 nan 8.230 nan 0.000 0.438 211 L N 1.537 122.861 121.223 0.169 0.000 2.334 211 L HA 0.776 5.116 4.340 0.001 0.000 0.275 211 L C 0.286 177.267 176.870 0.185 0.000 1.036 211 L CA -0.398 54.526 54.840 0.140 0.000 0.807 211 L CB 1.463 43.597 42.059 0.125 0.000 1.231 211 L HN 1.089 nan 8.230 nan 0.000 0.438 212 A N 3.493 126.378 122.820 0.108 0.000 2.411 212 A HA 0.525 4.846 4.320 0.001 0.000 0.285 212 A C -1.161 176.471 177.584 0.080 0.000 1.129 212 A CA -0.396 51.693 52.037 0.086 0.000 0.736 212 A CB 1.311 20.282 19.000 -0.048 0.000 1.186 212 A HN 0.542 nan 8.150 nan 0.000 0.445 213 L N 4.566 125.855 121.223 0.110 0.000 2.257 213 L HA 0.453 4.794 4.340 0.001 0.000 0.290 213 L C -0.607 176.324 176.870 0.102 0.000 1.044 213 L CA -0.158 54.761 54.840 0.131 0.000 0.810 213 L CB 1.207 43.348 42.059 0.137 0.000 1.193 213 L HN 0.431 nan 8.230 nan 0.000 0.425 214 V N 5.135 125.138 119.914 0.149 0.000 2.338 214 V HA 0.124 4.244 4.120 0.001 0.000 0.255 214 V C 0.066 176.227 176.094 0.111 0.000 1.082 214 V CA -0.488 61.885 62.300 0.123 0.000 0.951 214 V CB 0.645 32.590 31.823 0.204 0.000 1.102 214 V HN 0.628 nan 8.190 nan 0.000 0.489 215 D N 3.785 124.207 120.400 0.037 0.000 2.443 215 D HA 0.186 4.827 4.640 0.001 0.000 0.221 215 D C 1.448 177.693 176.300 -0.091 0.000 1.097 215 D CA -0.099 53.890 54.000 -0.019 0.000 0.865 215 D CB 1.805 42.624 40.800 0.031 0.000 1.034 215 D HN 0.607 nan 8.370 nan 0.000 0.511 216 T N -0.050 114.343 114.554 -0.267 0.000 2.962 216 T HA -0.001 4.350 4.350 0.001 0.000 0.270 216 T C 1.660 176.333 174.700 -0.045 0.000 1.088 216 T CA 0.610 62.509 62.100 -0.335 0.000 1.127 216 T CB 0.012 68.271 68.868 -1.014 0.000 0.883 216 T HN 0.311 nan 8.240 nan 0.000 0.493 217 G N 0.594 109.347 108.800 -0.079 0.000 3.181 217 G HA2 0.541 4.501 3.960 0.001 0.000 0.219 217 G HA3 0.541 4.501 3.960 0.001 0.000 0.219 217 G C 0.332 175.205 174.900 -0.045 0.000 1.182 217 G CA 0.002 45.062 45.100 -0.068 0.000 0.791 217 G HN 0.828 nan 8.290 nan 0.000 0.537 218 A N -0.373 122.443 122.820 -0.005 0.000 2.325 218 A HA 0.687 5.007 4.320 0.001 0.000 0.333 218 A C 1.212 178.769 177.584 -0.045 0.000 1.155 218 A CA -0.176 51.855 52.037 -0.011 0.000 0.814 218 A CB 1.381 20.398 19.000 0.029 0.000 1.206 218 A HN 0.088 nan 8.150 nan 0.000 0.482 219 S N 0.127 115.704 115.700 -0.206 0.000 2.395 219 S HA 0.087 4.557 4.470 0.001 0.000 0.225 219 S C 0.113 174.412 174.600 -0.501 0.000 1.027 219 S CA 1.248 59.163 58.200 -0.475 0.000 0.965 219 S CB -0.335 62.248 63.200 -1.029 0.000 0.812 219 S HN 0.692 nan 8.310 nan 0.000 0.482 220 Y N -0.470 119.882 120.300 0.086 0.000 2.833 220 Y HA 0.602 5.153 4.550 0.001 0.000 0.319 220 Y C -0.109 175.863 175.900 0.120 0.000 1.254 220 Y CA -1.648 56.514 58.100 0.102 0.000 1.138 220 Y CB 0.352 38.848 38.460 0.060 0.000 1.352 220 Y HN -0.115 nan 8.280 nan 0.000 0.546 221 I N 1.752 122.535 120.570 0.354 0.000 2.331 221 I HA 0.359 4.530 4.170 0.001 0.000 0.292 221 I C -0.449 175.855 176.117 0.312 0.000 0.998 221 I CA -0.120 61.340 61.300 0.267 0.000 1.267 221 I CB 0.814 38.964 38.000 0.250 0.000 1.386 221 I HN 0.635 nan 8.210 nan 0.000 0.476 222 S N 4.336 120.195 115.700 0.264 0.000 2.566 222 S HA 0.935 5.406 4.470 0.001 0.000 0.298 222 S C -0.413 174.175 174.600 -0.020 0.000 1.083 222 S CA -0.722 57.574 58.200 0.160 0.000 0.978 222 S CB 2.226 65.515 63.200 0.148 0.000 1.073 222 S HN 0.752 nan 8.310 nan 0.000 0.491 223 G N 0.572 109.156 108.800 -0.361 0.000 2.733 223 G HA2 0.634 4.595 3.960 0.001 0.000 0.288 223 G HA3 0.634 4.595 3.960 0.001 0.000 0.288 223 G C -0.401 174.160 174.900 -0.566 0.000 1.373 223 G CA -0.523 43.939 45.100 -1.064 0.000 0.895 223 G HN 1.281 nan 8.290 nan 0.000 0.479 224 S N -0.892 114.476 115.700 -0.553 0.000 2.576 224 S HA 0.176 4.646 4.470 0.001 0.000 0.272 224 S C 1.508 175.998 174.600 -0.184 0.000 1.352 224 S CA 0.746 58.793 58.200 -0.255 0.000 1.021 224 S CB 0.897 63.985 63.200 -0.187 0.000 0.887 224 S HN 0.586 nan 8.310 nan 0.000 0.542 225 T N 1.769 116.275 114.554 -0.080 0.000 2.699 225 T HA -0.176 4.174 4.350 0.001 0.000 0.268 225 T C 2.100 176.784 174.700 -0.027 0.000 1.036 225 T CA 1.854 63.939 62.100 -0.024 0.000 1.147 225 T CB -0.745 68.129 68.868 0.009 0.000 0.862 225 T HN 0.753 nan 8.240 nan 0.000 0.446 226 S N 0.855 116.531 115.700 -0.039 0.000 2.348 226 S HA -0.153 4.317 4.470 0.001 0.000 0.221 226 S C 2.369 176.947 174.600 -0.036 0.000 1.033 226 S CA 1.858 60.045 58.200 -0.022 0.000 1.010 226 S CB -0.606 62.585 63.200 -0.014 0.000 0.891 226 S HN 0.491 nan 8.310 nan 0.000 0.442 227 S N 1.762 117.411 115.700 -0.085 0.000 2.370 227 S HA -0.058 4.413 4.470 0.001 0.000 0.226 227 S C 1.837 176.388 174.600 -0.082 0.000 1.033 227 S CA 1.425 59.584 58.200 -0.068 0.000 1.011 227 S CB -0.496 62.577 63.200 -0.213 0.000 0.852 227 S HN 0.472 nan 8.310 nan 0.000 0.457 228 I N 2.050 122.522 120.570 -0.162 0.000 2.286 228 I HA -0.135 4.036 4.170 0.001 0.000 0.248 228 I C 2.345 178.358 176.117 -0.173 0.000 1.115 228 I CA 1.239 62.443 61.300 -0.160 0.000 1.392 228 I CB -1.464 36.453 38.000 -0.138 0.000 1.065 228 I HN 0.403 nan 8.210 nan 0.000 0.418 229 E N 0.824 120.986 120.200 -0.063 0.000 2.051 229 E HA -0.214 4.137 4.350 0.001 0.000 0.192 229 E C 2.160 178.737 176.600 -0.039 0.000 0.991 229 E CA 1.111 57.506 56.400 -0.009 0.000 0.799 229 E CB -0.072 29.662 29.700 0.056 0.000 0.748 229 E HN 0.490 nan 8.360 nan 0.000 0.449 230 K N 0.498 120.885 120.400 -0.023 0.000 2.057 230 K HA -0.144 4.176 4.320 0.001 0.000 0.206 230 K C 2.279 178.862 176.600 -0.028 0.000 1.050 230 K CA 0.727 57.009 56.287 -0.008 0.000 0.935 230 K CB -0.176 32.334 32.500 0.017 0.000 0.715 230 K HN 0.038 nan 8.250 nan 0.000 0.439 231 L N 1.009 122.206 121.223 -0.043 0.000 1.994 231 L HA -0.163 4.177 4.340 0.001 0.000 0.208 231 L C 2.179 178.975 176.870 -0.124 0.000 1.071 231 L CA 1.658 56.463 54.840 -0.058 0.000 0.745 231 L CB -0.270 41.774 42.059 -0.026 0.000 0.892 231 L HN 0.127 nan 8.230 nan 0.000 0.431 232 M N -0.655 118.805 119.600 -0.234 0.000 2.159 232 M HA -0.204 4.276 4.480 0.001 0.000 0.263 232 M C 2.256 178.490 176.300 -0.110 0.000 1.063 232 M CA 1.593 56.714 55.300 -0.299 0.000 1.110 232 M CB -1.314 30.805 32.600 -0.803 0.000 1.374 232 M HN 0.467 nan 8.290 nan 0.000 0.411 233 E N 0.115 120.278 120.200 -0.062 0.000 2.110 233 E HA -0.133 4.218 4.350 0.001 0.000 0.193 233 E C 1.885 178.482 176.600 -0.005 0.000 0.988 233 E CA 1.253 57.651 56.400 -0.003 0.000 0.804 233 E CB 0.158 29.863 29.700 0.010 0.000 0.745 233 E HN 0.441 nan 8.360 nan 0.000 0.458 234 A N 0.698 123.506 122.820 -0.021 0.000 2.014 234 A HA -0.051 4.269 4.320 0.001 0.000 0.218 234 A C 2.086 179.667 177.584 -0.005 0.000 1.163 234 A CA 0.622 52.651 52.037 -0.013 0.000 0.652 234 A CB -0.287 18.700 19.000 -0.023 0.000 0.808 234 A HN 0.269 nan 8.150 nan 0.000 0.449 235 L N -1.719 119.497 121.223 -0.011 0.000 2.341 235 L HA 0.146 4.486 4.340 0.001 0.000 0.214 235 L C 1.786 178.682 176.870 0.042 0.000 1.115 235 L CA 0.723 55.577 54.840 0.024 0.000 0.820 235 L CB -0.237 41.837 42.059 0.025 0.000 0.944 235 L HN 0.578 nan 8.230 nan 0.000 0.452 236 G N -0.002 108.816 108.800 0.031 0.000 2.141 236 G HA2 -0.226 3.734 3.960 0.001 0.000 0.231 236 G HA3 -0.226 3.734 3.960 0.001 0.000 0.231 236 G C 0.320 175.260 174.900 0.066 0.000 0.984 236 G CA -0.011 45.116 45.100 0.045 0.000 0.660 236 G HN 0.487 nan 8.290 nan 0.000 0.525 237 A N -0.205 122.658 122.820 0.071 0.000 2.351 237 A HA 0.745 5.066 4.320 0.001 0.000 0.257 237 A C 0.441 178.142 177.584 0.195 0.000 1.087 237 A CA 0.263 52.373 52.037 0.123 0.000 0.798 237 A CB 0.617 19.679 19.000 0.104 0.000 1.033 237 A HN 0.411 nan 8.150 nan 0.000 0.488 238 K N 0.561 121.094 120.400 0.221 0.000 2.422 238 K HA 0.341 4.661 4.320 0.001 0.000 0.251 238 K C -1.167 175.496 176.600 0.105 0.000 0.933 238 K CA -1.031 55.365 56.287 0.183 0.000 0.798 238 K CB 2.132 34.682 32.500 0.084 0.000 1.238 238 K HN 0.494 nan 8.250 nan 0.000 0.428 239 K N 3.499 123.847 120.400 -0.088 0.000 2.278 239 K HA 0.049 4.369 4.320 0.001 0.000 0.289 239 K C 1.010 177.497 176.600 -0.188 0.000 1.080 239 K CA 0.098 56.159 56.287 -0.376 0.000 0.934 239 K CB 0.126 32.303 32.500 -0.538 0.000 1.093 239 K HN 0.509 nan 8.250 nan 0.000 0.459 240 R N 3.277 123.702 120.500 -0.124 0.000 2.280 240 R HA -0.117 4.223 4.340 0.001 0.000 0.209 240 R C 0.692 176.914 176.300 -0.132 0.000 1.059 240 R CA 2.038 58.095 56.100 -0.073 0.000 0.847 240 R CB -0.170 30.125 30.300 -0.009 0.000 0.763 240 R HN 0.685 nan 8.270 nan 0.000 0.452 241 L N -2.205 118.924 121.223 -0.156 0.000 2.641 241 L HA 0.298 4.638 4.340 0.001 0.000 0.207 241 L C 0.226 176.793 176.870 -0.504 0.000 1.049 241 L CA -0.238 54.374 54.840 -0.381 0.000 0.866 241 L CB 0.358 42.113 42.059 -0.506 0.000 1.264 241 L HN 0.126 nan 8.230 nan 0.000 0.483 245 Y N 0.306 120.550 120.300 -0.092 0.000 2.346 245 Y HA 0.412 4.962 4.550 0.001 0.000 0.330 245 Y C 0.856 176.759 175.900 0.004 0.000 1.178 245 Y CA 0.019 58.093 58.100 -0.043 0.000 1.331 245 Y CB 1.071 39.495 38.460 -0.061 0.000 1.253 245 Y HN 0.151 nan 8.280 nan 0.000 0.529 246 V N 0.591 120.624 119.914 0.197 0.000 3.188 246 V HA 0.921 5.042 4.120 0.001 0.000 0.305 246 V C -0.984 175.192 176.094 0.136 0.000 1.232 246 V CA -1.185 61.205 62.300 0.149 0.000 1.043 246 V CB 1.401 33.287 31.823 0.105 0.000 1.068 246 V HN 0.651 nan 8.190 nan 0.000 0.439 247 V N -1.458 118.528 119.914 0.120 0.000 3.040 247 V HA 0.669 4.789 4.120 0.001 0.000 0.312 247 V C -0.392 175.754 176.094 0.087 0.000 1.115 247 V CA -1.119 61.242 62.300 0.101 0.000 0.998 247 V CB 1.968 33.854 31.823 0.105 0.000 1.042 247 V HN 1.005 nan 8.190 nan 0.000 0.433 248 K N 0.940 121.384 120.400 0.073 0.000 2.412 248 K HA 0.198 4.519 4.320 0.001 0.000 0.281 248 K C 0.940 177.588 176.600 0.079 0.000 1.027 248 K CA 0.077 56.404 56.287 0.067 0.000 0.989 248 K CB 0.881 33.414 32.500 0.055 0.000 0.935 248 K HN 0.892 nan 8.250 nan 0.000 0.475 249 c N 2.352 121.002 118.600 0.083 0.000 2.403 249 c HA -0.187 4.383 4.570 0.001 0.000 0.277 249 c C 2.275 176.456 174.090 0.151 0.000 1.248 249 c CA 1.545 57.937 56.329 0.105 0.000 1.762 249 c CB -1.467 41.091 42.510 0.080 0.000 2.014 249 c HN 0.988 nan 8.230 nan 0.000 0.486 250 N N 0.919 119.695 118.700 0.126 0.000 2.381 250 N HA -0.126 4.614 4.740 0.001 0.000 0.182 250 N C 1.382 176.932 175.510 0.065 0.000 1.025 250 N CA 0.995 54.119 53.050 0.124 0.000 0.888 250 N CB -0.351 38.185 38.487 0.082 0.000 0.965 250 N HN 0.479 nan 8.380 nan 0.000 0.438 251 E N 0.576 120.812 120.200 0.061 0.000 2.285 251 E HA -0.040 4.310 4.350 0.001 0.000 0.194 251 E C 2.102 178.721 176.600 0.032 0.000 0.997 251 E CA 0.632 57.054 56.400 0.037 0.000 0.845 251 E CB -0.400 29.327 29.700 0.045 0.000 0.782 251 E HN 0.597 nan 8.360 nan 0.000 0.491 252 G N 2.946 111.782 108.800 0.060 0.000 2.681 252 G HA2 -0.270 3.690 3.960 0.001 0.000 0.220 252 G HA3 -0.270 3.690 3.960 0.001 0.000 0.220 252 G C -0.831 174.058 174.900 -0.018 0.000 1.210 252 G CA 0.912 46.035 45.100 0.039 0.000 0.783 252 G HN 0.299 nan 8.290 nan 0.000 0.609 253 P HA 0.001 nan 4.420 nan 0.000 0.229 253 P C 1.712 178.970 177.300 -0.071 0.000 1.150 253 P CA 1.831 64.870 63.100 -0.102 0.000 0.765 253 P CB -0.139 31.423 31.700 -0.230 0.000 0.783 254 T N -5.276 109.255 114.554 -0.039 0.000 3.022 254 T HA 0.160 4.510 4.350 0.001 0.000 0.250 254 T C 0.688 175.394 174.700 0.010 0.000 1.060 254 T CA -0.104 61.985 62.100 -0.018 0.000 1.013 254 T CB -0.524 68.338 68.868 -0.010 0.000 0.982 254 T HN -0.065 nan 8.240 nan 0.000 0.508 255 L N 3.644 124.882 121.223 0.025 0.000 2.453 255 L HA 0.298 4.638 4.340 0.001 0.000 0.272 255 L C -1.740 175.192 176.870 0.103 0.000 1.182 255 L CA -1.847 53.044 54.840 0.085 0.000 0.858 255 L CB 0.020 42.160 42.059 0.135 0.000 1.120 255 L HN 0.136 nan 8.230 nan 0.000 0.474 256 P HA 0.063 nan 4.420 nan 0.000 0.272 256 P C -0.971 176.429 177.300 0.166 0.000 1.230 256 P CA -0.498 62.659 63.100 0.094 0.000 0.788 256 P CB 0.701 32.431 31.700 0.050 0.000 0.949 257 D N 0.568 121.035 120.400 0.111 0.000 2.357 257 D HA 0.287 4.927 4.640 0.001 0.000 0.242 257 D C 0.301 176.648 176.300 0.078 0.000 1.153 257 D CA 0.331 54.419 54.000 0.145 0.000 0.918 257 D CB 0.407 41.251 40.800 0.073 0.000 1.181 257 D HN 0.249 nan 8.370 nan 0.000 0.435 258 I N 0.871 121.485 120.570 0.072 0.000 2.406 258 I HA 0.176 4.347 4.170 0.001 0.000 0.290 258 I C -0.225 175.807 176.117 -0.142 0.000 0.999 258 I CA -0.500 60.719 61.300 -0.135 0.000 1.124 258 I CB 1.563 39.409 38.000 -0.256 0.000 1.289 258 I HN 0.007 nan 8.210 nan 0.000 0.441 259 S N 5.628 121.153 115.700 -0.291 0.000 2.472 259 S HA 0.640 5.110 4.470 0.001 0.000 0.303 259 S C -0.778 173.564 174.600 -0.431 0.000 1.099 259 S CA -0.461 57.625 58.200 -0.189 0.000 1.077 259 S CB 1.052 64.181 63.200 -0.118 0.000 1.031 259 S HN 0.265 nan 8.310 nan 0.000 0.487 260 F N 1.961 121.965 119.950 0.091 0.000 2.402 260 F HA 0.291 4.818 4.527 0.001 0.000 0.355 260 F C 0.656 176.551 175.800 0.159 0.000 1.123 260 F CA -0.628 57.401 58.000 0.048 0.000 1.021 260 F CB 0.842 39.872 39.000 0.050 0.000 1.160 260 F HN 0.637 nan 8.300 nan 0.000 0.451 261 H N 5.472 124.584 119.070 0.071 0.000 2.846 261 H HA 0.528 5.084 4.556 0.001 0.000 0.278 261 H C -1.092 174.302 175.328 0.109 0.000 1.117 261 H CA -0.371 55.718 56.048 0.068 0.000 1.406 261 H CB 0.446 30.201 29.762 -0.012 0.000 1.445 261 H HN 0.562 nan 8.280 nan 0.000 0.469 262 L N 3.602 124.989 121.223 0.272 0.000 2.385 262 L HA 0.298 4.638 4.340 0.001 0.000 0.273 262 L C 0.952 177.938 176.870 0.193 0.000 0.990 262 L CA -0.676 54.257 54.840 0.155 0.000 0.821 262 L CB 2.058 44.212 42.059 0.158 0.000 1.279 262 L HN 0.905 nan 8.230 nan 0.000 0.412 263 G N 1.774 110.629 108.800 0.091 0.000 2.422 263 G HA2 -0.099 3.861 3.960 0.001 0.000 0.301 263 G HA3 -0.099 3.861 3.960 0.001 0.000 0.301 263 G C 0.831 175.835 174.900 0.174 0.000 0.981 263 G CA 0.692 45.898 45.100 0.176 0.000 0.994 263 G HN 1.481 nan 8.290 nan 0.000 0.514 264 G N -1.415 107.378 108.800 -0.010 0.000 2.367 264 G HA2 0.090 4.051 3.960 0.001 0.000 0.295 264 G HA3 0.090 4.051 3.960 0.001 0.000 0.295 264 G C -0.041 174.903 174.900 0.072 0.000 1.019 264 G CA 1.220 46.386 45.100 0.111 0.000 1.224 264 G HN 1.590 nan 8.290 nan 0.000 0.510 265 K N -0.599 119.902 120.400 0.168 0.000 2.622 265 K HA 0.460 4.781 4.320 0.001 0.000 0.273 265 K C -1.225 175.346 176.600 -0.049 0.000 0.957 265 K CA -0.724 55.492 56.287 -0.119 0.000 0.861 265 K CB 1.147 33.437 32.500 -0.350 0.000 1.405 265 K HN 0.049 nan 8.250 nan 0.000 0.406 266 E N 2.733 122.758 120.200 -0.292 0.000 2.113 266 E HA 0.211 4.562 4.350 0.001 0.000 0.273 266 E C -1.011 175.340 176.600 -0.416 0.000 0.924 266 E CA -0.411 55.855 56.400 -0.223 0.000 0.764 266 E CB 0.812 30.392 29.700 -0.200 0.000 1.104 266 E HN 0.418 nan 8.360 nan 0.000 0.406 267 Y N 1.339 121.654 120.300 0.024 0.000 2.454 267 Y HA 0.174 4.724 4.550 0.001 0.000 0.345 267 Y C 0.614 176.685 175.900 0.284 0.000 0.970 267 Y CA -0.207 57.876 58.100 -0.030 0.000 1.204 267 Y CB 1.049 39.386 38.460 -0.205 0.000 1.122 267 Y HN 0.090 nan 8.280 nan 0.000 0.514 268 T N 5.512 120.274 114.554 0.348 0.000 2.794 268 T HA 0.557 4.908 4.350 0.001 0.000 0.280 268 T C -0.335 174.530 174.700 0.276 0.000 0.987 268 T CA -0.696 61.569 62.100 0.275 0.000 0.993 268 T CB 0.570 69.509 68.868 0.119 0.000 0.939 268 T HN 0.334 nan 8.240 nan 0.000 0.449 269 L N 3.588 124.978 121.223 0.279 0.000 2.346 269 L HA 0.549 4.890 4.340 0.001 0.000 0.276 269 L C 1.016 178.042 176.870 0.260 0.000 1.006 269 L CA -1.023 53.957 54.840 0.234 0.000 0.817 269 L CB 1.883 44.149 42.059 0.344 0.000 1.272 269 L HN 0.730 nan 8.230 nan 0.000 0.421 270 T N -2.245 112.393 114.554 0.140 0.000 2.881 270 T HA 0.157 4.508 4.350 0.001 0.000 0.278 270 T C 1.290 175.923 174.700 -0.112 0.000 0.982 270 T CA -0.093 62.051 62.100 0.074 0.000 0.989 270 T CB 1.538 70.403 68.868 -0.006 0.000 1.058 270 T HN 0.689 nan 8.240 nan 0.000 0.529 271 S N 0.746 116.248 115.700 -0.330 0.000 2.402 271 S HA -0.159 4.311 4.470 0.001 0.000 0.233 271 S C 2.353 176.566 174.600 -0.645 0.000 1.030 271 S CA 0.870 58.489 58.200 -0.969 0.000 1.003 271 S CB -1.280 61.636 63.200 -0.474 0.000 0.813 271 S HN 1.063 nan 8.310 nan 0.000 0.477 272 A N 2.212 124.864 122.820 -0.280 0.000 1.972 272 A HA -0.115 4.205 4.320 0.001 0.000 0.219 272 A C 1.931 179.427 177.584 -0.148 0.000 1.169 272 A CA 1.600 53.550 52.037 -0.146 0.000 0.635 272 A CB -0.629 18.336 19.000 -0.057 0.000 0.810 272 A HN 0.557 nan 8.150 nan 0.000 0.446 273 D N -1.670 118.645 120.400 -0.140 0.000 2.234 273 D HA -0.047 4.593 4.640 0.001 0.000 0.205 273 D C 1.268 177.564 176.300 -0.007 0.000 0.962 273 D CA 1.529 55.495 54.000 -0.057 0.000 0.855 273 D CB -0.114 40.685 40.800 -0.001 0.000 0.951 273 D HN 0.846 nan 8.370 nan 0.000 0.500 274 Y N -1.325 118.945 120.300 -0.050 0.000 2.500 274 Y HA 0.427 4.977 4.550 0.001 0.000 0.246 274 Y C 0.123 175.929 175.900 -0.157 0.000 1.146 274 Y CA -0.563 57.491 58.100 -0.077 0.000 1.230 274 Y CB 0.149 38.629 38.460 0.033 0.000 1.214 274 Y HN -0.365 nan 8.280 nan 0.000 0.526 275 V N 2.230 121.964 119.914 -0.301 0.000 2.435 275 V HA 0.209 4.330 4.120 0.001 0.000 0.290 275 V C -0.592 175.419 176.094 -0.139 0.000 1.030 275 V CA -0.727 61.469 62.300 -0.172 0.000 0.881 275 V CB 1.035 32.753 31.823 -0.175 0.000 0.983 275 V HN 0.206 nan 8.190 nan 0.000 0.445 276 F N 3.788 123.779 119.950 0.069 0.000 2.679 276 F HA 0.173 4.700 4.527 0.001 0.000 0.351 276 F C 1.298 177.104 175.800 0.010 0.000 1.279 276 F CA -0.178 57.851 58.000 0.049 0.000 1.227 276 F CB 0.249 39.291 39.000 0.071 0.000 1.623 276 F HN 0.478 nan 8.300 nan 0.000 0.666 277 Q N 2.778 122.647 119.800 0.115 0.000 2.780 277 Q HA -0.083 4.258 4.340 0.001 0.000 0.234 277 Q C 1.502 177.477 176.000 -0.042 0.000 1.355 277 Q CA 0.215 56.029 55.803 0.017 0.000 0.919 277 Q CB 0.122 28.839 28.738 -0.035 0.000 1.645 277 Q HN 0.724 nan 8.270 nan 0.000 0.568 278 E N 0.988 121.186 120.200 -0.004 0.000 2.153 278 E HA -0.134 4.216 4.350 0.001 0.000 0.194 278 E C -0.099 176.430 176.600 -0.117 0.000 0.988 278 E CA 0.782 57.158 56.400 -0.041 0.000 0.811 278 E CB 0.498 30.189 29.700 -0.015 0.000 0.746 278 E HN 0.541 nan 8.360 nan 0.000 0.466 279 S N -2.177 113.427 115.700 -0.160 0.000 2.636 279 S HA 0.224 4.694 4.470 0.001 0.000 0.266 279 S C -1.203 173.257 174.600 -0.233 0.000 1.147 279 S CA -0.952 57.101 58.200 -0.246 0.000 0.815 279 S CB 0.047 63.185 63.200 -0.103 0.000 1.119 279 S HN 0.182 nan 8.310 nan 0.000 0.470 280 Y N 1.402 121.709 120.300 0.012 0.000 2.907 280 Y HA 0.425 4.976 4.550 0.001 0.000 0.332 280 Y C 0.122 176.029 175.900 0.011 0.000 1.211 280 Y CA -0.888 57.217 58.100 0.009 0.000 1.387 280 Y CB 0.076 38.537 38.460 0.003 0.000 1.396 280 Y HN 0.341 nan 8.280 nan 0.000 0.519 281 L N 1.732 122.984 121.223 0.048 0.000 2.461 281 L HA 0.178 4.519 4.340 0.001 0.000 0.272 281 L C -0.078 176.836 176.870 0.073 0.000 1.197 281 L CA -0.110 54.767 54.840 0.061 0.000 0.836 281 L CB 0.432 42.526 42.059 0.059 0.000 1.105 281 L HN 0.521 nan 8.230 nan 0.000 0.477 282 c N 1.165 119.822 118.600 0.095 0.000 2.498 282 c HA 0.537 5.107 4.570 0.001 0.000 0.316 282 c C 0.671 174.860 174.090 0.165 0.000 1.209 282 c CA -0.701 55.702 56.329 0.124 0.000 1.518 282 c CB 1.617 44.199 42.510 0.119 0.000 2.147 282 c HN 0.883 nan 8.230 nan 0.000 0.483 283 T N 1.672 116.362 114.554 0.226 0.000 2.847 283 T HA 0.711 5.062 4.350 0.001 0.000 0.279 283 T C -0.420 174.500 174.700 0.367 0.000 0.984 283 T CA -0.524 61.747 62.100 0.285 0.000 0.988 283 T CB 0.565 69.616 68.868 0.305 0.000 1.040 283 T HN 0.523 nan 8.240 nan 0.000 0.528 284 L N 0.590 121.996 121.223 0.305 0.000 2.330 284 L HA 0.639 4.980 4.340 0.001 0.000 0.271 284 L C 0.914 177.899 176.870 0.192 0.000 1.013 284 L CA -1.520 53.446 54.840 0.210 0.000 0.816 284 L CB 1.693 43.871 42.059 0.199 0.000 1.287 284 L HN 0.914 nan 8.230 nan 0.000 0.435 285 A N 3.201 126.004 122.820 -0.029 0.000 2.579 285 A HA 0.497 4.817 4.320 0.001 0.000 0.273 285 A C 0.171 177.900 177.584 0.242 0.000 1.363 285 A CA 0.084 52.153 52.037 0.054 0.000 0.953 285 A CB -0.687 18.187 19.000 -0.211 0.000 1.034 285 A HN 0.540 nan 8.150 nan 0.000 0.536 286 I N -0.029 120.681 120.570 0.233 0.000 2.499 286 I HA 0.386 4.557 4.170 0.001 0.000 0.288 286 I C -0.516 175.761 176.117 0.267 0.000 1.048 286 I CA -0.368 61.079 61.300 0.245 0.000 1.062 286 I CB 1.686 39.775 38.000 0.149 0.000 1.238 286 I HN 0.310 nan 8.210 nan 0.000 0.426 287 H N 3.197 122.271 119.070 0.007 0.000 2.894 287 H HA 0.687 5.244 4.556 0.001 0.000 0.368 287 H C -0.602 174.757 175.328 0.051 0.000 1.181 287 H CA -1.117 54.939 56.048 0.013 0.000 1.146 287 H CB 2.426 32.159 29.762 -0.048 0.000 1.839 287 H HN 0.649 nan 8.280 nan 0.000 0.557 288 A N 1.624 124.544 122.820 0.166 0.000 2.316 288 A HA 0.573 4.893 4.320 0.001 0.000 0.284 288 A C -0.393 177.249 177.584 0.097 0.000 1.115 288 A CA -0.287 51.793 52.037 0.071 0.000 0.812 288 A CB 0.541 19.578 19.000 0.063 0.000 1.064 288 A HN 0.667 nan 8.150 nan 0.000 0.489 289 M N 2.136 121.757 119.600 0.035 0.000 2.298 289 M HA 0.199 4.679 4.480 0.001 0.000 0.255 289 M C -2.091 174.215 176.300 0.010 0.000 1.021 289 M CA -0.346 54.988 55.300 0.056 0.000 0.968 289 M CB 1.699 34.357 32.600 0.097 0.000 2.037 289 M HN 0.682 nan 8.290 nan 0.000 0.478 290 D N 6.294 126.706 120.400 0.020 0.000 2.411 290 D HA 0.366 5.006 4.640 0.001 0.000 0.225 290 D C -0.365 175.952 176.300 0.030 0.000 1.156 290 D CA 0.087 54.091 54.000 0.007 0.000 0.874 290 D CB 0.977 41.782 40.800 0.009 0.000 1.034 290 D HN 0.560 nan 8.370 nan 0.000 0.502 291 I N 4.774 125.362 120.570 0.030 0.000 2.416 291 I HA 0.126 4.296 4.170 0.001 0.000 0.288 291 I C -1.749 174.393 176.117 0.043 0.000 1.051 291 I CA -1.592 59.737 61.300 0.050 0.000 1.375 291 I CB 0.976 39.013 38.000 0.061 0.000 1.407 291 I HN 0.033 nan 8.210 nan 0.000 0.516 292 P HA 0.285 nan 4.420 nan 0.000 0.274 292 P C -2.663 174.658 177.300 0.036 0.000 1.237 292 P CA -1.679 61.444 63.100 0.037 0.000 0.793 292 P CB 0.040 31.762 31.700 0.038 0.000 0.977 293 P HA 0.089 nan 4.420 nan 0.000 0.270 293 P C -1.274 176.040 177.300 0.023 0.000 1.223 293 P CA -0.705 62.410 63.100 0.025 0.000 0.785 293 P CB -0.594 31.117 31.700 0.019 0.000 0.923 294 P HA -0.054 nan 4.420 nan 0.000 0.227 294 P C 0.868 178.182 177.300 0.023 0.000 1.161 294 P CA 1.209 64.319 63.100 0.016 0.000 0.788 294 P CB -0.075 31.629 31.700 0.007 0.000 0.822 295 T N -0.503 114.071 114.554 0.033 0.000 2.777 295 T HA 0.048 4.398 4.350 0.001 0.000 0.266 295 T C 1.317 176.049 174.700 0.053 0.000 1.040 295 T CA 1.408 63.535 62.100 0.044 0.000 1.141 295 T CB -0.636 68.268 68.868 0.060 0.000 0.868 295 T HN 0.221 nan 8.240 nan 0.000 0.444 296 G N 1.586 110.416 108.800 0.051 0.000 2.511 296 G HA2 0.547 4.507 3.960 0.001 0.000 0.316 296 G HA3 0.547 4.507 3.960 0.001 0.000 0.316 296 G C -2.946 171.978 174.900 0.040 0.000 1.210 296 G CA -1.654 43.476 45.100 0.050 0.000 0.969 296 G HN 0.044 nan 8.290 nan 0.000 0.492 297 P HA 0.328 nan 4.420 nan 0.000 0.268 297 P C -0.164 177.171 177.300 0.058 0.000 1.205 297 P CA 0.256 63.375 63.100 0.031 0.000 0.771 297 P CB 1.349 33.062 31.700 0.022 0.000 0.858 298 T N 1.423 116.008 114.554 0.053 0.000 2.827 298 T HA 0.416 4.767 4.350 0.001 0.000 0.328 298 T C -1.801 172.970 174.700 0.119 0.000 1.598 298 T CA -0.601 61.577 62.100 0.130 0.000 1.043 298 T CB 0.090 69.037 68.868 0.131 0.000 1.447 298 T HN 0.097 nan 8.240 nan 0.000 0.491 299 W N 1.704 123.033 121.300 0.048 0.000 2.253 299 W HA 0.729 5.389 4.660 0.001 0.000 0.348 299 W C 0.251 176.783 176.519 0.022 0.000 1.229 299 W CA -0.168 57.206 57.345 0.048 0.000 1.335 299 W CB 1.030 30.523 29.460 0.055 0.000 1.165 299 W HN 0.858 nan 8.180 nan 0.000 0.631 300 A N 2.477 125.456 122.820 0.265 0.000 2.359 300 A HA 0.696 5.016 4.320 0.001 0.000 0.303 300 A C -1.548 176.085 177.584 0.083 0.000 1.066 300 A CA -0.780 51.341 52.037 0.140 0.000 0.730 300 A CB 0.600 19.672 19.000 0.121 0.000 1.211 300 A HN 0.615 nan 8.150 nan 0.000 0.439 301 L N 3.916 125.110 121.223 -0.049 0.000 2.288 301 L HA 0.499 4.839 4.340 0.001 0.000 0.283 301 L C 1.051 177.913 176.870 -0.014 0.000 1.072 301 L CA -0.310 54.422 54.840 -0.179 0.000 0.862 301 L CB 0.902 42.558 42.059 -0.671 0.000 1.245 301 L HN 0.894 nan 8.230 nan 0.000 0.432 302 G N 1.116 109.959 108.800 0.072 0.000 2.773 302 G HA2 0.417 4.378 3.960 0.001 0.000 0.186 302 G HA3 0.417 4.378 3.960 0.001 0.000 0.186 302 G C 1.064 176.041 174.900 0.127 0.000 1.411 302 G CA 0.291 45.441 45.100 0.084 0.000 1.054 302 G HN 0.570 nan 8.290 nan 0.000 0.579 303 A N -1.037 121.872 122.820 0.148 0.000 1.917 303 A HA -0.099 4.222 4.320 0.001 0.000 0.219 303 A C 2.442 180.122 177.584 0.159 0.000 1.182 303 A CA 2.918 55.081 52.037 0.210 0.000 0.633 303 A CB -1.355 17.756 19.000 0.186 0.000 0.819 303 A HN 0.541 nan 8.150 nan 0.000 0.448 304 T N -1.143 113.511 114.554 0.166 0.000 2.699 304 T HA -0.188 4.163 4.350 0.001 0.000 0.268 304 T C 1.610 176.373 174.700 0.105 0.000 1.036 304 T CA 1.718 63.909 62.100 0.152 0.000 1.147 304 T CB -0.387 68.609 68.868 0.212 0.000 0.862 304 T HN 0.499 nan 8.240 nan 0.000 0.446 305 F N 1.084 121.024 119.950 -0.016 0.000 2.163 305 F HA 0.131 4.659 4.527 0.001 0.000 0.297 305 F C 1.989 177.764 175.800 -0.042 0.000 1.094 305 F CA 0.763 58.722 58.000 -0.068 0.000 1.290 305 F CB -0.235 38.644 39.000 -0.203 0.000 1.017 305 F HN 0.049 nan 8.300 nan 0.000 0.483 306 I N -0.030 120.604 120.570 0.106 0.000 2.286 306 I HA -0.280 3.890 4.170 0.001 0.000 0.248 306 I C 2.455 178.517 176.117 -0.093 0.000 1.115 306 I CA 1.086 62.377 61.300 -0.014 0.000 1.392 306 I CB -0.507 37.371 38.000 -0.203 0.000 1.065 306 I HN 0.074 nan 8.210 nan 0.000 0.418 307 R N 0.752 121.207 120.500 -0.075 0.000 2.091 307 R HA -0.229 4.111 4.340 0.001 0.000 0.238 307 R C 2.315 178.523 176.300 -0.154 0.000 1.136 307 R CA 1.535 57.583 56.100 -0.087 0.000 0.959 307 R CB -0.224 30.059 30.300 -0.028 0.000 0.856 307 R HN 0.137 nan 8.270 nan 0.000 0.437 308 K N 0.039 120.244 120.400 -0.325 0.000 2.044 308 K HA -0.014 4.307 4.320 0.001 0.000 0.204 308 K C -0.198 175.900 176.600 -0.838 0.000 1.049 308 K CA 1.152 57.046 56.287 -0.656 0.000 0.945 308 K CB 0.224 32.153 32.500 -0.952 0.000 0.724 308 K HN -0.068 nan 8.250 nan 0.000 0.440 309 F N 0.756 120.559 119.950 -0.245 0.000 2.427 309 F HA 0.229 4.757 4.527 0.001 0.000 0.348 309 F C -0.520 175.353 175.800 0.121 0.000 1.125 309 F CA -1.480 56.464 58.000 -0.093 0.000 0.989 309 F CB 0.782 39.568 39.000 -0.356 0.000 1.165 309 F HN -0.121 nan 8.300 nan 0.000 0.442 310 Y N 3.053 123.521 120.300 0.281 0.000 2.717 310 Y HA 0.157 4.707 4.550 0.001 0.000 0.330 310 Y C 0.186 176.271 175.900 0.308 0.000 1.217 310 Y CA 0.251 58.522 58.100 0.284 0.000 1.506 310 Y CB 0.373 39.004 38.460 0.286 0.000 1.268 310 Y HN 0.553 nan 8.280 nan 0.000 0.561 311 T N 7.168 121.695 114.554 -0.045 0.000 2.829 311 T HA 0.278 4.629 4.350 0.001 0.000 0.280 311 T C -1.086 173.345 174.700 -0.448 0.000 0.999 311 T CA -0.894 61.092 62.100 -0.191 0.000 0.983 311 T CB 1.236 69.918 68.868 -0.310 0.000 0.968 311 T HN 0.651 nan 8.240 nan 0.000 0.446 312 E N 2.420 122.175 120.200 -0.740 0.000 2.185 312 E HA 0.397 4.747 4.350 0.001 0.000 0.261 312 E C -1.385 174.579 176.600 -1.061 0.000 0.879 312 E CA -0.716 55.223 56.400 -0.768 0.000 0.756 312 E CB 0.736 29.887 29.700 -0.917 0.000 1.152 312 E HN 0.454 nan 8.360 nan 0.000 0.416 313 F N 3.273 122.657 119.950 -0.944 0.000 2.375 313 F HA 0.182 4.709 4.527 0.000 0.000 0.362 313 F C 0.454 175.751 175.800 -0.838 0.000 1.129 313 F CA -0.660 56.562 58.000 -1.296 0.000 1.154 313 F CB 0.826 38.335 39.000 -2.486 0.000 1.205 313 F HN 0.351 nan 8.300 nan 0.000 0.513 314 D N 3.812 124.069 120.400 -0.238 0.000 2.428 314 D HA 0.169 4.810 4.640 0.001 0.000 0.221 314 D C 1.182 177.606 176.300 0.206 0.000 1.123 314 D CA -0.162 53.808 54.000 -0.050 0.000 0.869 314 D CB 0.659 41.388 40.800 -0.119 0.000 1.032 314 D HN 0.340 nan 8.370 nan 0.000 0.506 315 R N 2.864 123.517 120.500 0.255 0.000 2.073 315 R HA -0.078 4.263 4.340 0.001 0.000 0.229 315 R C 1.776 178.210 176.300 0.223 0.000 1.120 315 R CA 0.615 56.913 56.100 0.329 0.000 0.967 315 R CB -0.266 30.260 30.300 0.377 0.000 0.862 315 R HN 0.343 nan 8.270 nan 0.000 0.436 316 R N 1.573 122.165 120.500 0.154 0.000 2.096 316 R HA -0.087 4.253 4.340 0.001 0.000 0.240 316 R C 1.183 177.512 176.300 0.048 0.000 1.139 316 R CA 1.840 57.993 56.100 0.088 0.000 0.952 316 R CB -0.415 29.915 30.300 0.050 0.000 0.854 316 R HN 0.179 nan 8.270 nan 0.000 0.436 317 N N 0.585 119.295 118.700 0.017 0.000 2.236 317 N HA 0.028 4.768 4.740 0.001 0.000 0.196 317 N C -0.602 174.913 175.510 0.008 0.000 1.114 317 N CA 0.178 53.213 53.050 -0.026 0.000 0.859 317 N CB 0.130 38.543 38.487 -0.123 0.000 0.982 317 N HN 0.213 nan 8.380 nan 0.000 0.493 318 N N 1.604 120.358 118.700 0.090 0.000 2.671 318 N HA -0.193 4.547 4.740 0.001 0.000 0.261 318 N C -0.547 175.023 175.510 0.100 0.000 1.053 318 N CA 0.816 53.934 53.050 0.113 0.000 0.732 318 N CB -0.724 37.768 38.487 0.009 0.000 0.887 318 N HN 0.612 nan 8.380 nan 0.000 0.546 319 R N -1.180 119.414 120.500 0.156 0.000 2.752 319 R HA 0.744 5.084 4.340 0.001 0.000 0.271 319 R C -1.122 175.225 176.300 0.078 0.000 1.026 319 R CA -0.909 55.246 56.100 0.093 0.000 0.901 319 R CB 1.279 31.573 30.300 -0.011 0.000 1.243 319 R HN 0.036 nan 8.270 nan 0.000 0.463 320 I N 0.743 121.263 120.570 -0.084 0.000 2.466 320 I HA 0.469 4.639 4.170 0.001 0.000 0.289 320 I C -0.074 175.647 176.117 -0.660 0.000 1.026 320 I CA -0.901 60.108 61.300 -0.484 0.000 1.078 320 I CB 2.365 39.996 38.000 -0.615 0.000 1.249 320 I HN 0.863 nan 8.210 nan 0.000 0.429 321 G N 5.416 113.695 108.800 -0.869 0.000 2.388 321 G HA2 0.739 4.700 3.960 0.001 0.000 0.330 321 G HA3 0.739 4.700 3.960 0.001 0.000 0.330 321 G C -1.266 173.100 174.900 -0.891 0.000 1.142 321 G CA -0.300 44.127 45.100 -1.121 0.000 0.908 321 G HN 0.402 nan 8.290 nan 0.000 0.473 322 F N 0.389 120.286 119.950 -0.090 0.000 2.551 322 F HA 0.718 5.246 4.527 0.001 0.000 0.316 322 F C 0.351 176.267 175.800 0.193 0.000 1.089 322 F CA -0.737 57.313 58.000 0.084 0.000 0.915 322 F CB 2.958 41.846 39.000 -0.186 0.000 1.186 322 F HN 0.715 nan 8.300 nan 0.000 0.456 323 A N 2.365 125.411 122.820 0.377 0.000 2.547 323 A HA 0.613 4.934 4.320 0.001 0.000 0.297 323 A C -1.883 175.905 177.584 0.340 0.000 1.056 323 A CA -0.757 51.336 52.037 0.094 0.000 0.688 323 A CB 1.406 20.013 19.000 -0.655 0.000 1.282 323 A HN 0.679 nan 8.150 nan 0.000 0.400 324 L N 2.129 123.546 121.223 0.323 0.000 2.615 324 L HA 0.434 4.774 4.340 0.001 0.000 0.271 324 L C 0.944 177.925 176.870 0.186 0.000 1.183 324 L CA 0.991 55.977 54.840 0.244 0.000 0.933 324 L CB -0.020 42.126 42.059 0.144 0.000 1.199 324 L HN 1.018 nan 8.230 nan 0.000 0.487 325 A N 6.767 129.696 122.820 0.181 0.000 2.386 325 A HA 0.676 4.996 4.320 0.001 0.000 0.246 325 A C 0.278 177.984 177.584 0.205 0.000 1.089 325 A CA 0.113 52.333 52.037 0.306 0.000 0.790 325 A CB 0.302 19.523 19.000 0.367 0.000 1.042 325 A HN 0.923 nan 8.150 nan 0.000 0.497 326 R N 0.000 120.651 120.500 0.251 0.000 2.786 326 R HA 0.000 4.340 4.340 0.001 0.000 0.208 326 R CA 0.000 56.191 56.100 0.151 0.000 0.921 326 R CB 0.000 30.315 30.300 0.025 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535