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 2rdx_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRITRIRLY KTDLPYVDGS YGWGAGNAIT VARASVVVID TDAGLQGCGE DATA SEQUENCE FTPCGENYMI AHSEGVDAFA RLAAPQLLGQ DPRQVARMER LMDHLVQGHG DATA SEQUENCE YAKAPFDAAF WDILGQATGQ PVWMLLGGKL CDGAPMYRVA PQRSEAETRA DATA SEQUENCE ELARHRAAGY RQFQIKVGAD WQSDIDRIRA CLPLLEPGEK AMADANQGWR DATA SEQUENCE VDNAIRLARA TRDLDYILEQ PCRSYEECQQ VRRVADQPMK LDECVTGLHM DATA SEQUENCE AQRIVADRGA EICCLKISNL GGLSKARRTR DFLIDNRMPV VAEDSWGGEI DATA SEQUENCE ASAAVAHFAA STPEEFLINS TDLMNYNTRS TGLGGPTVHQ GRLYASDTPG DATA SEQUENCE LGVTPDFNSL GAPVADWAL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.584 174.600 -0.026 0.000 1.055 0 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 0 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 1 L N 3.942 125.145 121.223 -0.034 0.000 2.409 1 L HA 0.808 5.148 4.340 0.000 0.000 0.262 1 L C -0.953 175.897 176.870 -0.033 0.000 0.992 1 L CA -0.179 54.645 54.840 -0.028 0.000 0.817 1 L CB 2.033 44.074 42.059 -0.030 0.000 1.350 1 L HN 0.819 nan 8.230 nan 0.000 0.411 2 R N 3.804 124.295 120.500 -0.017 0.000 2.621 2 R HA 0.594 4.934 4.340 0.000 0.000 0.284 2 R C -1.169 175.137 176.300 0.010 0.000 0.998 2 R CA -0.753 55.339 56.100 -0.013 0.000 0.895 2 R CB 2.006 32.301 30.300 -0.007 0.000 1.195 2 R HN 0.548 nan 8.270 nan 0.000 0.450 3 I N 2.366 122.945 120.570 0.015 0.000 2.517 3 I HA -0.031 4.139 4.170 0.000 0.000 0.285 3 I C 1.408 177.563 176.117 0.063 0.000 1.106 3 I CA 0.522 61.859 61.300 0.061 0.000 1.402 3 I CB 1.134 39.186 38.000 0.086 0.000 1.399 3 I HN 0.839 nan 8.210 nan 0.000 0.535 4 T N 2.917 117.517 114.554 0.077 0.000 3.000 4 T HA 0.220 4.570 4.350 0.000 0.000 0.248 4 T C 0.722 175.481 174.700 0.099 0.000 1.034 4 T CA -0.176 61.968 62.100 0.073 0.000 1.060 4 T CB 0.368 69.270 68.868 0.057 0.000 0.983 4 T HN 0.541 nan 8.240 nan 0.000 0.482 5 R N -0.074 120.502 120.500 0.127 0.000 2.626 5 R HA 0.690 5.030 4.340 0.000 0.000 0.274 5 R C -2.130 174.294 176.300 0.207 0.000 1.031 5 R CA -0.802 55.394 56.100 0.160 0.000 0.898 5 R CB 1.728 32.106 30.300 0.130 0.000 1.222 5 R HN 0.249 nan 8.270 nan 0.000 0.455 6 I N 3.264 124.003 120.570 0.281 0.000 2.466 6 I HA 0.488 4.658 4.170 0.000 0.000 0.289 6 I C -0.452 175.906 176.117 0.401 0.000 1.026 6 I CA -0.733 60.767 61.300 0.334 0.000 1.078 6 I CB 2.156 40.369 38.000 0.356 0.000 1.249 6 I HN 0.411 nan 8.210 nan 0.000 0.429 7 R N 4.802 125.469 120.500 0.278 0.000 2.599 7 R HA 0.642 4.982 4.340 0.000 0.000 0.295 7 R C -1.426 174.937 176.300 0.106 0.000 0.963 7 R CA -0.963 55.220 56.100 0.139 0.000 0.883 7 R CB 2.621 32.966 30.300 0.075 0.000 1.171 7 R HN 0.388 nan 8.270 nan 0.000 0.450 8 L N 3.487 124.717 121.223 0.012 0.000 2.296 8 L HA 0.460 4.800 4.340 0.000 0.000 0.286 8 L C -1.581 175.188 176.870 -0.168 0.000 1.023 8 L CA -0.233 54.634 54.840 0.046 0.000 0.812 8 L CB 0.755 42.943 42.059 0.214 0.000 1.223 8 L HN 0.488 nan 8.230 nan 0.000 0.421 9 Y N 3.824 124.162 120.300 0.063 0.000 2.468 9 Y HA 0.627 5.177 4.550 0.000 0.000 0.342 9 Y C -0.248 175.678 175.900 0.043 0.000 1.021 9 Y CA -0.735 57.395 58.100 0.049 0.000 1.079 9 Y CB 1.939 40.419 38.460 0.034 0.000 1.226 9 Y HN 0.390 nan 8.280 nan 0.000 0.460 10 K N 1.480 121.996 120.400 0.194 0.000 2.427 10 K HA 0.676 4.996 4.320 0.000 0.000 0.252 10 K C -1.122 175.545 176.600 0.111 0.000 0.931 10 K CA -0.843 55.520 56.287 0.127 0.000 0.793 10 K CB 2.617 35.174 32.500 0.095 0.000 1.211 10 K HN 0.659 nan 8.250 nan 0.000 0.426 11 T N 0.599 115.200 114.554 0.078 0.000 2.853 11 T HA 0.207 4.557 4.350 0.000 0.000 0.311 11 T C -1.758 172.971 174.700 0.049 0.000 1.307 11 T CA -0.721 61.415 62.100 0.060 0.000 1.019 11 T CB 1.485 70.380 68.868 0.046 0.000 1.264 11 T HN 0.396 nan 8.240 nan 0.000 0.497 12 D N 2.393 122.823 120.400 0.049 0.000 2.256 12 D HA 0.426 5.066 4.640 0.000 0.000 0.250 12 D C -0.367 175.968 176.300 0.059 0.000 1.093 12 D CA 0.004 54.036 54.000 0.053 0.000 0.882 12 D CB 1.154 41.986 40.800 0.054 0.000 1.185 12 D HN 0.359 nan 8.370 nan 0.000 0.437 13 L N 4.260 125.532 121.223 0.082 0.000 2.366 13 L HA 0.315 4.655 4.340 0.000 0.000 0.266 13 L C -2.407 174.563 176.870 0.165 0.000 1.010 13 L CA -1.865 53.039 54.840 0.108 0.000 0.879 13 L CB 1.691 43.820 42.059 0.116 0.000 1.228 13 L HN -0.004 nan 8.230 nan 0.000 0.439 14 P HA -0.006 nan 4.420 nan 0.000 0.271 14 P C -0.897 176.552 177.300 0.248 0.000 1.216 14 P CA -0.096 63.106 63.100 0.170 0.000 0.776 14 P CB 0.388 32.154 31.700 0.110 0.000 0.881 15 Y N 3.367 123.778 120.300 0.185 0.000 2.411 15 Y HA 0.069 4.619 4.550 0.000 0.000 0.333 15 Y C 1.551 177.564 175.900 0.187 0.000 1.186 15 Y CA -0.289 57.964 58.100 0.255 0.000 1.381 15 Y CB 0.536 39.183 38.460 0.311 0.000 1.273 15 Y HN 0.232 nan 8.280 nan 0.000 0.546 16 V N 0.334 119.897 119.914 -0.585 0.000 2.490 16 V HA -0.155 3.965 4.120 0.000 0.000 0.250 16 V C 0.400 176.259 176.094 -0.392 0.000 1.061 16 V CA 2.090 64.125 62.300 -0.442 0.000 1.064 16 V CB -0.334 31.263 31.823 -0.377 0.000 0.670 16 V HN 0.798 nan 8.190 nan 0.000 0.461 17 D N 0.477 120.495 120.400 -0.637 0.000 2.755 17 D HA 0.407 5.047 4.640 0.000 0.000 0.257 17 D C 1.465 177.882 176.300 0.194 0.000 1.291 17 D CA 0.780 54.718 54.000 -0.105 0.000 0.836 17 D CB 0.545 41.381 40.800 0.059 0.000 1.059 17 D HN 0.559 nan 8.370 nan 0.000 0.486 18 G N 1.439 110.356 108.800 0.194 0.000 5.206 18 G HA2 -0.310 3.650 3.960 0.000 0.000 0.328 18 G HA3 -0.310 3.650 3.960 0.000 0.000 0.328 18 G C 0.471 175.604 174.900 0.389 0.000 1.382 18 G CA 0.374 45.624 45.100 0.251 0.000 0.994 18 G HN 0.407 nan 8.290 nan 0.000 0.800 19 S N -0.171 115.740 115.700 0.353 0.000 2.509 19 S HA 0.611 5.081 4.470 0.000 0.000 0.297 19 S C -1.099 173.646 174.600 0.242 0.000 1.118 19 S CA -0.212 58.141 58.200 0.255 0.000 1.074 19 S CB 1.970 65.250 63.200 0.133 0.000 1.038 19 S HN 0.805 nan 8.310 nan 0.000 0.498 20 Y N 1.677 121.914 120.300 -0.104 0.000 2.686 20 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 20 Y C 0.332 176.194 175.900 -0.063 0.000 0.996 20 Y CA -0.645 57.297 58.100 -0.263 0.000 1.293 20 Y CB 0.301 38.352 38.460 -0.682 0.000 1.092 20 Y HN 0.776 nan 8.280 nan 0.000 0.524 21 G N 6.701 115.412 108.800 -0.149 0.000 2.372 21 G HA2 0.256 4.216 3.960 0.000 0.000 0.286 21 G HA3 0.256 4.216 3.960 0.000 0.000 0.286 21 G C -0.951 173.874 174.900 -0.125 0.000 1.153 21 G CA -0.448 44.573 45.100 -0.131 0.000 0.985 21 G HN 0.677 nan 8.290 nan 0.000 0.429 22 W N 2.609 123.827 121.300 -0.138 0.000 2.936 22 W HA 0.642 5.302 4.660 -0.000 0.000 0.338 22 W C 0.387 176.880 176.519 -0.044 0.000 1.121 22 W CA -0.904 56.390 57.345 -0.086 0.000 1.209 22 W CB 0.682 30.174 29.460 0.053 0.000 1.420 22 W HN 1.387 nan 8.180 nan 0.000 0.516 23 G N 1.127 110.020 108.800 0.154 0.000 2.562 23 G HA2 -0.138 3.822 3.960 0.000 0.000 0.250 23 G HA3 -0.138 3.822 3.960 0.000 0.000 0.250 23 G C 0.624 175.411 174.900 -0.190 0.000 1.269 23 G CA 1.035 46.126 45.100 -0.015 0.000 0.919 23 G HN 1.599 nan 8.290 nan 0.000 0.574 24 A N -0.062 122.632 122.820 -0.210 0.000 2.258 24 A HA 0.557 4.877 4.320 0.000 0.000 0.206 24 A C 2.052 179.533 177.584 -0.172 0.000 1.222 24 A CA 1.913 53.862 52.037 -0.147 0.000 0.822 24 A CB -0.973 17.970 19.000 -0.095 0.000 0.804 24 A HN 2.850 nan 8.150 nan 0.000 0.483 25 G N -0.902 107.738 108.800 -0.266 0.000 2.161 25 G HA2 -0.127 3.833 3.960 0.000 0.000 0.140 25 G HA3 -0.127 3.833 3.960 0.000 0.000 0.140 25 G C -0.350 174.346 174.900 -0.341 0.000 1.040 25 G CA -0.303 44.653 45.100 -0.240 0.000 0.735 25 G HN 0.389 nan 8.290 nan 0.000 0.496 26 N N 0.473 118.805 118.700 -0.613 0.000 2.434 26 N HA 0.743 5.483 4.740 0.000 0.000 0.266 26 N C 0.023 175.144 175.510 -0.648 0.000 1.223 26 N CA 0.569 53.154 53.050 -0.776 0.000 0.972 26 N CB 1.862 39.449 38.487 -1.501 0.000 1.207 26 N HN 0.913 nan 8.380 nan 0.000 0.525 27 A N 0.618 123.217 122.820 -0.368 0.000 2.517 27 A HA 0.534 4.854 4.320 0.000 0.000 0.297 27 A C -0.981 176.631 177.584 0.046 0.000 1.050 27 A CA -0.651 51.325 52.037 -0.102 0.000 0.694 27 A CB 0.729 19.689 19.000 -0.067 0.000 1.277 27 A HN 0.564 nan 8.150 nan 0.000 0.400 28 I N 3.171 123.805 120.570 0.107 0.000 2.306 28 I HA 0.275 4.445 4.170 0.000 0.000 0.288 28 I C 1.409 177.534 176.117 0.013 0.000 1.036 28 I CA -0.204 61.061 61.300 -0.057 0.000 1.221 28 I CB 1.487 39.200 38.000 -0.478 0.000 1.385 28 I HN 0.876 nan 8.210 nan 0.000 0.472 29 T N 2.194 116.783 114.554 0.058 0.000 2.904 29 T HA 0.165 4.515 4.350 0.000 0.000 0.243 29 T C 0.656 175.440 174.700 0.140 0.000 1.024 29 T CA 0.279 62.456 62.100 0.128 0.000 1.158 29 T CB 0.222 69.148 68.868 0.097 0.000 0.867 29 T HN 0.235 nan 8.240 nan 0.000 0.429 30 V N 1.958 121.922 119.914 0.083 0.000 2.444 30 V HA 0.772 4.892 4.120 0.000 0.000 0.294 30 V C -0.173 175.943 176.094 0.038 0.000 1.022 30 V CA -1.268 61.083 62.300 0.085 0.000 0.850 30 V CB 1.046 32.912 31.823 0.072 0.000 0.992 30 V HN 0.800 nan 8.190 nan 0.000 0.426 31 A N 5.521 128.374 122.820 0.055 0.000 2.303 31 A HA 0.803 5.123 4.320 0.000 0.000 0.317 31 A C -0.080 177.520 177.584 0.026 0.000 1.149 31 A CA -0.658 51.375 52.037 -0.007 0.000 0.822 31 A CB 0.871 19.864 19.000 -0.012 0.000 1.131 31 A HN 0.614 nan 8.150 nan 0.000 0.493 32 R N 1.417 121.909 120.500 -0.014 0.000 2.198 32 R HA 0.506 4.846 4.340 0.000 0.000 0.339 32 R C -0.074 176.210 176.300 -0.027 0.000 1.020 32 R CA -0.044 56.058 56.100 0.004 0.000 0.864 32 R CB 0.660 30.973 30.300 0.021 0.000 1.105 32 R HN 0.846 nan 8.270 nan 0.000 0.463 33 A N 2.412 125.231 122.820 -0.001 0.000 2.340 33 A HA 0.493 4.813 4.320 0.000 0.000 0.268 33 A C -0.382 177.217 177.584 0.026 0.000 1.100 33 A CA -0.205 51.821 52.037 -0.018 0.000 0.803 33 A CB 0.725 19.722 19.000 -0.006 0.000 1.043 33 A HN 0.625 nan 8.150 nan 0.000 0.488 34 S N 0.660 116.383 115.700 0.039 0.000 2.707 34 S HA 0.477 4.947 4.470 0.000 0.000 0.312 34 S C -0.805 173.847 174.600 0.087 0.000 1.116 34 S CA -0.441 57.823 58.200 0.106 0.000 1.078 34 S CB 1.289 64.600 63.200 0.185 0.000 0.997 34 S HN 0.555 nan 8.310 nan 0.000 0.477 35 V N 4.101 124.070 119.914 0.092 0.000 2.417 35 V HA 0.455 4.575 4.120 0.000 0.000 0.291 35 V C -0.258 175.878 176.094 0.069 0.000 1.024 35 V CA -0.607 61.723 62.300 0.051 0.000 0.861 35 V CB 1.740 33.566 31.823 0.005 0.000 0.985 35 V HN 0.647 nan 8.190 nan 0.000 0.436 36 V N 6.108 125.977 119.914 -0.075 0.000 2.398 36 V HA 0.450 4.570 4.120 0.000 0.000 0.286 36 V C -0.151 175.886 176.094 -0.094 0.000 1.026 36 V CA -0.469 61.713 62.300 -0.197 0.000 0.868 36 V CB 1.877 33.269 31.823 -0.719 0.000 0.982 36 V HN 0.599 nan 8.190 nan 0.000 0.443 37 V N 6.399 126.351 119.914 0.064 0.000 2.384 37 V HA 0.504 4.624 4.120 0.000 0.000 0.287 37 V C -0.233 175.944 176.094 0.138 0.000 1.020 37 V CA -0.461 61.918 62.300 0.131 0.000 0.850 37 V CB 1.745 33.759 31.823 0.318 0.000 0.987 37 V HN 0.597 nan 8.190 nan 0.000 0.436 38 I N 3.849 124.489 120.570 0.116 0.000 2.362 38 I HA 0.490 4.660 4.170 0.000 0.000 0.289 38 I C -0.381 175.832 176.117 0.160 0.000 0.994 38 I CA -0.311 61.086 61.300 0.162 0.000 1.158 38 I CB 1.821 39.944 38.000 0.205 0.000 1.315 38 I HN 0.526 nan 8.210 nan 0.000 0.451 39 D N 4.363 124.858 120.400 0.158 0.000 2.268 39 D HA 0.581 5.221 4.640 0.000 0.000 0.249 39 D C 0.067 176.432 176.300 0.109 0.000 1.008 39 D CA 0.096 54.173 54.000 0.127 0.000 0.939 39 D CB 2.784 43.655 40.800 0.117 0.000 1.170 39 D HN 0.598 nan 8.370 nan 0.000 0.468 40 T N -2.650 111.954 114.554 0.083 0.000 2.887 40 T HA 0.234 4.584 4.350 0.000 0.000 0.292 40 T C 0.601 175.328 174.700 0.045 0.000 1.087 40 T CA -0.780 61.358 62.100 0.062 0.000 1.009 40 T CB 1.646 70.546 68.868 0.053 0.000 1.203 40 T HN 0.235 nan 8.240 nan 0.000 0.518 41 D N 0.339 120.758 120.400 0.032 0.000 2.348 41 D HA 0.046 4.686 4.640 0.000 0.000 0.216 41 D C 1.577 177.888 176.300 0.018 0.000 0.970 41 D CA 0.751 54.764 54.000 0.023 0.000 0.889 41 D CB -0.481 40.328 40.800 0.015 0.000 0.912 41 D HN 0.686 nan 8.370 nan 0.000 0.524 42 A N -0.331 122.500 122.820 0.019 0.000 2.345 42 A HA 0.573 4.893 4.320 0.000 0.000 0.225 42 A C 1.847 179.444 177.584 0.021 0.000 1.243 42 A CA 0.427 52.473 52.037 0.016 0.000 0.875 42 A CB -0.378 18.629 19.000 0.010 0.000 0.929 42 A HN 0.452 nan 8.150 nan 0.000 0.502 43 G N -0.961 107.857 108.800 0.029 0.000 2.176 43 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 43 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 43 G C 0.070 174.996 174.900 0.043 0.000 0.979 43 G CA 0.249 45.370 45.100 0.034 0.000 0.641 43 G HN 0.447 nan 8.290 nan 0.000 0.530 44 L N 0.736 121.985 121.223 0.044 0.000 2.319 44 L HA 0.508 4.848 4.340 0.000 0.000 0.280 44 L C 0.628 177.541 176.870 0.071 0.000 1.099 44 L CA -0.183 54.687 54.840 0.051 0.000 0.828 44 L CB 1.461 43.545 42.059 0.042 0.000 1.150 44 L HN 0.308 nan 8.230 nan 0.000 0.442 45 Q N 2.175 122.021 119.800 0.078 0.000 2.331 45 Q HA 0.596 4.936 4.340 0.000 0.000 0.267 45 Q C -0.550 175.501 176.000 0.085 0.000 1.006 45 Q CA -0.580 55.281 55.803 0.097 0.000 0.818 45 Q CB 2.138 30.948 28.738 0.120 0.000 1.276 45 Q HN 0.763 nan 8.270 nan 0.000 0.450 46 G N 1.424 110.280 108.800 0.092 0.000 2.432 46 G HA2 0.651 4.611 3.960 0.000 0.000 0.331 46 G HA3 0.651 4.611 3.960 0.000 0.000 0.331 46 G C -0.799 174.119 174.900 0.030 0.000 1.170 46 G CA -0.486 44.655 45.100 0.068 0.000 0.943 46 G HN 0.870 nan 8.290 nan 0.000 0.483 47 C N -0.420 118.875 119.300 -0.008 0.000 2.994 47 C HA 1.067 5.527 4.460 0.000 0.000 0.304 47 C C 0.321 175.270 174.990 -0.069 0.000 1.273 47 C CA -0.302 58.684 59.018 -0.053 0.000 1.537 47 C CB 1.381 29.073 27.740 -0.081 0.000 2.001 47 C HN 1.325 nan 8.230 nan 0.000 0.471 48 G N 0.374 109.116 108.800 -0.098 0.000 2.704 48 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 48 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 48 G C -2.232 172.633 174.900 -0.059 0.000 1.421 48 G CA -0.292 44.760 45.100 -0.081 0.000 0.870 48 G HN 1.128 nan 8.290 nan 0.000 0.492 49 E N -0.141 120.054 120.200 -0.009 0.000 2.308 49 E HA 0.585 4.935 4.350 0.000 0.000 0.275 49 E C -2.050 174.626 176.600 0.127 0.000 0.890 49 E CA -0.810 55.607 56.400 0.029 0.000 0.754 49 E CB 2.429 32.123 29.700 -0.009 0.000 1.207 49 E HN 0.321 nan 8.360 nan 0.000 0.426 50 F N 2.730 122.688 119.950 0.013 0.000 2.507 50 F HA 0.574 5.101 4.527 0.000 0.000 0.325 50 F C -1.316 174.518 175.800 0.057 0.000 1.116 50 F CA -0.282 57.745 58.000 0.045 0.000 0.930 50 F CB 2.158 41.212 39.000 0.089 0.000 1.146 50 F HN 0.269 nan 8.300 nan 0.000 0.447 51 T N 7.670 121.753 114.554 -0.785 0.000 2.949 51 T HA 0.380 4.730 4.350 0.000 0.000 0.300 51 T C -2.968 171.206 174.700 -0.877 0.000 0.988 51 T CA -1.189 60.489 62.100 -0.704 0.000 0.993 51 T CB 1.917 70.672 68.868 -0.189 0.000 0.984 51 T HN 0.333 nan 8.240 nan 0.000 0.442 52 P HA 0.262 nan 4.420 nan 0.000 0.278 52 P C 0.029 177.049 177.300 -0.467 0.000 1.238 52 P CA -0.628 62.169 63.100 -0.504 0.000 0.794 52 P CB 0.385 31.957 31.700 -0.213 0.000 0.955 53 C N 0.958 119.883 119.300 -0.624 0.000 2.484 53 C HA 0.779 5.239 4.460 0.000 0.000 0.494 53 C C 0.766 175.223 174.990 -0.888 0.000 1.052 53 C CA -0.420 57.951 59.018 -1.078 0.000 1.307 53 C CB -1.449 25.504 27.740 -1.312 0.000 1.464 53 C HN 0.894 nan 8.230 nan 0.000 0.564 54 G N 2.303 110.864 108.800 -0.398 0.000 3.055 54 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 54 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 54 G C 0.112 175.079 174.900 0.111 0.000 1.087 54 G CA -0.486 44.673 45.100 0.098 0.000 0.779 54 G HN 0.547 nan 8.290 nan 0.000 0.599 55 E N 0.948 121.234 120.200 0.142 0.000 2.418 55 E HA -0.091 4.259 4.350 0.000 0.000 0.197 55 E C 1.815 178.507 176.600 0.154 0.000 1.026 55 E CA 1.167 57.648 56.400 0.135 0.000 0.862 55 E CB 0.112 29.882 29.700 0.116 0.000 0.799 55 E HN 0.706 nan 8.360 nan 0.000 0.518 56 N N -0.733 118.101 118.700 0.224 0.000 2.187 56 N HA -0.079 4.661 4.740 0.000 0.000 0.212 56 N C 1.229 176.914 175.510 0.293 0.000 1.152 56 N CA -0.265 52.905 53.050 0.200 0.000 0.872 56 N CB -0.515 38.058 38.487 0.143 0.000 1.025 56 N HN 0.093 nan 8.380 nan 0.000 0.514 57 Y N 2.255 122.661 120.300 0.176 0.000 2.114 57 Y HA -0.010 4.540 4.550 0.000 0.000 0.284 57 Y C 1.148 177.038 175.900 -0.015 0.000 1.143 57 Y CA 1.638 59.736 58.100 -0.003 0.000 1.135 57 Y CB 0.180 38.392 38.460 -0.413 0.000 0.980 57 Y HN 0.148 nan 8.280 nan 0.000 0.499 58 M N -1.791 117.880 119.600 0.118 0.000 2.791 58 M HA 0.354 4.834 4.480 0.000 0.000 0.286 58 M C -0.744 175.557 176.300 0.003 0.000 1.238 58 M CA -0.992 54.325 55.300 0.027 0.000 0.762 58 M CB 1.588 34.254 32.600 0.110 0.000 1.758 58 M HN -0.223 nan 8.290 nan 0.000 0.447 59 I N 1.769 122.321 120.570 -0.030 0.000 2.366 59 I HA 0.448 4.618 4.170 0.000 0.000 0.302 59 I C -0.351 175.636 176.117 -0.216 0.000 1.194 59 I CA 0.093 61.353 61.300 -0.066 0.000 1.667 59 I CB -0.892 37.087 38.000 -0.036 0.000 1.501 59 I HN 0.686 nan 8.210 nan 0.000 0.776 60 A N 4.677 127.300 122.820 -0.328 0.000 2.560 60 A HA 0.655 4.975 4.320 0.000 0.000 0.300 60 A C -1.036 176.410 177.584 -0.231 0.000 1.062 60 A CA -0.677 50.858 52.037 -0.836 0.000 0.767 60 A CB 0.859 19.563 19.000 -0.495 0.000 1.288 60 A HN 0.783 nan 8.150 nan 0.000 0.396 61 H N -0.948 117.879 119.070 -0.404 0.000 3.016 61 H HA 0.707 5.263 4.556 0.000 0.000 0.362 61 H C 0.872 176.380 175.328 0.298 0.000 1.233 61 H CA -0.229 55.849 56.048 0.050 0.000 1.124 61 H CB 1.348 31.135 29.762 0.041 0.000 1.850 61 H HN 0.678 nan 8.280 nan 0.000 0.549 62 S N 0.186 116.018 115.700 0.219 0.000 2.402 62 S HA -0.156 4.314 4.470 0.000 0.000 0.229 62 S C 1.262 175.941 174.600 0.132 0.000 1.021 62 S CA 1.036 59.358 58.200 0.203 0.000 0.974 62 S CB -0.239 63.027 63.200 0.110 0.000 0.800 62 S HN 0.677 nan 8.310 nan 0.000 0.484 63 E N 1.532 121.759 120.200 0.044 0.000 2.274 63 E HA 0.028 4.378 4.350 0.000 0.000 0.194 63 E C 2.142 178.728 176.600 -0.023 0.000 0.996 63 E CA 0.828 57.262 56.400 0.057 0.000 0.840 63 E CB -0.789 29.019 29.700 0.181 0.000 0.772 63 E HN 0.700 nan 8.360 nan 0.000 0.491 64 G N 0.979 109.599 108.800 -0.299 0.000 2.448 64 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 64 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 64 G C 1.783 176.759 174.900 0.127 0.000 1.127 64 G CA 0.723 45.808 45.100 -0.025 0.000 0.766 64 G HN 0.176 nan 8.290 nan 0.000 0.552 65 V N 1.576 121.608 119.914 0.197 0.000 2.295 65 V HA -0.162 3.958 4.120 0.000 0.000 0.246 65 V C 2.549 178.805 176.094 0.270 0.000 1.049 65 V CA 2.244 64.686 62.300 0.237 0.000 1.024 65 V CB -0.592 31.413 31.823 0.303 0.000 0.648 65 V HN 0.289 nan 8.190 nan 0.000 0.447 66 D N 0.983 121.514 120.400 0.218 0.000 2.104 66 D HA -0.143 4.497 4.640 0.000 0.000 0.194 66 D C 2.204 178.618 176.300 0.190 0.000 0.994 66 D CA 1.682 55.813 54.000 0.219 0.000 0.830 66 D CB -0.509 40.392 40.800 0.168 0.000 0.959 66 D HN 0.434 nan 8.370 nan 0.000 0.452 67 A N 0.226 123.132 122.820 0.144 0.000 1.883 67 A HA -0.173 4.147 4.320 0.000 0.000 0.217 67 A C 2.097 179.709 177.584 0.047 0.000 1.186 67 A CA 1.276 53.370 52.037 0.094 0.000 0.624 67 A CB -1.065 17.988 19.000 0.089 0.000 0.822 67 A HN 0.293 nan 8.150 nan 0.000 0.444 68 F N 0.998 120.895 119.950 -0.089 0.000 2.113 68 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 68 F C 2.505 178.198 175.800 -0.179 0.000 1.103 68 F CA 1.220 59.111 58.000 -0.183 0.000 1.248 68 F CB -0.573 38.284 39.000 -0.238 0.000 0.999 68 F HN 0.239 nan 8.300 nan 0.000 0.475 69 A N 0.781 123.537 122.820 -0.107 0.000 1.940 69 A HA -0.215 4.105 4.320 0.000 0.000 0.219 69 A C 2.340 179.642 177.584 -0.469 0.000 1.176 69 A CA 1.828 53.720 52.037 -0.242 0.000 0.631 69 A CB -0.785 18.369 19.000 0.256 0.000 0.814 69 A HN 0.494 nan 8.150 nan 0.000 0.446 70 R N -1.422 119.030 120.500 -0.080 0.000 2.096 70 R HA -0.069 4.271 4.340 0.000 0.000 0.235 70 R C 2.014 178.209 176.300 -0.176 0.000 1.127 70 R CA 1.414 57.553 56.100 0.065 0.000 0.968 70 R CB -0.404 29.989 30.300 0.154 0.000 0.861 70 R HN 0.463 nan 8.270 nan 0.000 0.440 71 L N -0.271 120.766 121.223 -0.309 0.000 2.095 71 L HA -0.030 4.310 4.340 0.000 0.000 0.204 71 L C 2.267 178.835 176.870 -0.503 0.000 1.080 71 L CA 1.581 56.214 54.840 -0.346 0.000 0.759 71 L CB -0.229 41.635 42.059 -0.326 0.000 0.914 71 L HN 0.132 nan 8.230 nan 0.000 0.439 72 A N -1.308 121.013 122.820 -0.832 0.000 1.911 72 A HA 0.122 4.442 4.320 0.000 0.000 0.212 72 A C 2.380 179.538 177.584 -0.711 0.000 1.189 72 A CA 0.946 52.457 52.037 -0.877 0.000 0.639 72 A CB -0.884 17.227 19.000 -1.482 0.000 0.839 72 A HN 0.354 nan 8.150 nan 0.000 0.449 73 A N 0.684 122.976 122.820 -0.879 0.000 1.917 73 A HA -0.087 4.233 4.320 0.000 0.000 0.219 73 A C 0.071 177.301 177.584 -0.591 0.000 1.182 73 A CA 2.077 53.608 52.037 -0.844 0.000 0.633 73 A CB -1.717 16.362 19.000 -1.534 0.000 0.819 73 A HN 0.455 nan 8.150 nan 0.000 0.448 74 P HA -0.109 nan 4.420 nan 0.000 0.222 74 P C 1.261 178.468 177.300 -0.155 0.000 1.147 74 P CA 0.880 63.854 63.100 -0.210 0.000 0.790 74 P CB 0.010 31.647 31.700 -0.106 0.000 0.780 75 Q N -1.117 118.558 119.800 -0.208 0.000 2.432 75 Q HA 0.121 4.461 4.340 0.000 0.000 0.205 75 Q C 1.776 177.700 176.000 -0.126 0.000 0.945 75 Q CA 0.775 56.488 55.803 -0.149 0.000 0.924 75 Q CB -0.173 28.466 28.738 -0.165 0.000 1.016 75 Q HN 0.377 nan 8.270 nan 0.000 0.503 76 L N -0.243 120.894 121.223 -0.144 0.000 2.513 76 L HA 0.141 4.481 4.340 0.000 0.000 0.222 76 L C 0.630 177.478 176.870 -0.036 0.000 1.096 76 L CA -0.078 54.711 54.840 -0.086 0.000 0.857 76 L CB 0.140 42.164 42.059 -0.057 0.000 1.026 76 L HN 0.024 nan 8.230 nan 0.000 0.469 77 L N 0.683 121.888 121.223 -0.029 0.000 2.490 77 L HA 0.169 4.510 4.340 0.000 0.000 0.274 77 L C 1.385 178.251 176.870 -0.006 0.000 1.201 77 L CA 0.823 55.669 54.840 0.010 0.000 0.869 77 L CB 0.225 42.301 42.059 0.029 0.000 1.123 77 L HN 0.342 nan 8.230 nan 0.000 0.484 78 G N 1.819 110.621 108.800 0.002 0.000 2.159 78 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 78 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 78 G C 0.041 174.921 174.900 -0.034 0.000 0.977 78 G CA -0.127 44.967 45.100 -0.012 0.000 0.652 78 G HN 0.556 nan 8.290 nan 0.000 0.531 79 Q N 0.081 119.850 119.800 -0.051 0.000 2.215 79 Q HA 0.565 4.905 4.340 0.000 0.000 0.256 79 Q C -0.517 175.414 176.000 -0.115 0.000 0.972 79 Q CA -0.612 55.136 55.803 -0.091 0.000 0.889 79 Q CB 1.160 29.827 28.738 -0.119 0.000 1.281 79 Q HN 0.165 nan 8.270 nan 0.000 0.456 80 D N 2.051 122.367 120.400 -0.140 0.000 2.365 80 D HA 0.137 4.777 4.640 0.000 0.000 0.237 80 D C -1.860 174.292 176.300 -0.246 0.000 1.190 80 D CA -1.937 51.974 54.000 -0.149 0.000 0.867 80 D CB 1.128 41.855 40.800 -0.122 0.000 1.050 80 D HN 0.275 nan 8.370 nan 0.000 0.491 81 P HA 0.038 nan 4.420 nan 0.000 0.245 81 P C 0.896 178.018 177.300 -0.297 0.000 1.206 81 P CA 0.271 63.116 63.100 -0.424 0.000 0.781 81 P CB 0.455 32.073 31.700 -0.138 0.000 0.994 82 R N -0.083 120.297 120.500 -0.200 0.000 2.153 82 R HA 0.048 4.388 4.340 0.000 0.000 0.218 82 R C 1.185 177.338 176.300 -0.246 0.000 1.072 82 R CA 0.609 56.600 56.100 -0.181 0.000 0.990 82 R CB -0.297 29.928 30.300 -0.125 0.000 0.889 82 R HN 0.363 nan 8.270 nan 0.000 0.452 83 Q N 1.814 121.466 119.800 -0.247 0.000 2.837 83 Q HA 0.039 4.379 4.340 0.000 0.000 0.235 83 Q C 1.340 177.175 176.000 -0.275 0.000 1.348 83 Q CA -0.190 55.473 55.803 -0.233 0.000 0.990 83 Q CB 0.925 29.554 28.738 -0.181 0.000 1.570 83 Q HN 0.225 nan 8.270 nan 0.000 0.575 84 V N -1.286 118.427 119.914 -0.334 0.000 2.392 84 V HA -0.267 3.853 4.120 0.000 0.000 0.249 84 V C 1.915 177.919 176.094 -0.149 0.000 1.059 84 V CA 2.043 64.150 62.300 -0.322 0.000 1.051 84 V CB -0.723 30.686 31.823 -0.690 0.000 0.658 84 V HN 0.575 nan 8.190 nan 0.000 0.455 85 A N 0.116 122.860 122.820 -0.126 0.000 2.014 85 A HA -0.034 4.286 4.320 0.000 0.000 0.218 85 A C 2.492 180.042 177.584 -0.057 0.000 1.163 85 A CA 1.419 53.428 52.037 -0.047 0.000 0.652 85 A CB -0.587 18.394 19.000 -0.031 0.000 0.808 85 A HN 0.554 nan 8.150 nan 0.000 0.449 86 R N -0.992 119.447 120.500 -0.100 0.000 2.090 86 R HA -0.065 4.275 4.340 0.000 0.000 0.228 86 R C 1.865 178.102 176.300 -0.105 0.000 1.110 86 R CA 1.464 57.503 56.100 -0.102 0.000 0.973 86 R CB -0.212 30.012 30.300 -0.126 0.000 0.869 86 R HN 0.388 nan 8.270 nan 0.000 0.440 87 M N 0.458 119.965 119.600 -0.154 0.000 2.132 87 M HA -0.126 4.354 4.480 0.000 0.000 0.263 87 M C 2.043 178.354 176.300 0.017 0.000 1.065 87 M CA 1.406 56.618 55.300 -0.147 0.000 1.122 87 M CB -0.955 31.395 32.600 -0.416 0.000 1.365 87 M HN 0.256 nan 8.290 nan 0.000 0.411 88 E N 0.737 120.964 120.200 0.046 0.000 2.058 88 E HA -0.215 4.135 4.350 0.000 0.000 0.194 88 E C 2.109 178.736 176.600 0.044 0.000 0.997 88 E CA 1.377 57.822 56.400 0.075 0.000 0.801 88 E CB 0.094 29.839 29.700 0.075 0.000 0.746 88 E HN 0.457 nan 8.360 nan 0.000 0.450 89 R N -0.109 120.402 120.500 0.019 0.000 2.115 89 R HA -0.084 4.256 4.340 0.000 0.000 0.226 89 R C 2.493 178.817 176.300 0.040 0.000 1.100 89 R CA 0.631 56.742 56.100 0.019 0.000 0.980 89 R CB -0.253 30.041 30.300 -0.008 0.000 0.875 89 R HN 0.215 nan 8.270 nan 0.000 0.445 90 L N 1.015 122.251 121.223 0.021 0.000 2.005 90 L HA -0.121 4.219 4.340 0.000 0.000 0.207 90 L C 2.144 179.055 176.870 0.069 0.000 1.072 90 L CA 1.771 56.635 54.840 0.040 0.000 0.744 90 L CB -0.378 41.670 42.059 -0.018 0.000 0.895 90 L HN 0.103 nan 8.230 nan 0.000 0.433 91 M N -0.759 118.878 119.600 0.061 0.000 2.108 91 M HA -0.238 4.242 4.480 0.000 0.000 0.261 91 M C 1.710 178.064 176.300 0.090 0.000 1.066 91 M CA 1.931 57.290 55.300 0.099 0.000 1.107 91 M CB -0.688 31.999 32.600 0.146 0.000 1.356 91 M HN 0.247 nan 8.290 nan 0.000 0.406 92 D N -1.022 119.416 120.400 0.064 0.000 2.219 92 D HA -0.157 4.483 4.640 0.000 0.000 0.205 92 D C 1.836 178.179 176.300 0.071 0.000 0.970 92 D CA 0.993 55.023 54.000 0.049 0.000 0.851 92 D CB -0.485 40.336 40.800 0.035 0.000 0.943 92 D HN 0.496 nan 8.370 nan 0.000 0.488 93 H N 0.308 119.374 119.070 -0.006 0.000 2.395 93 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 93 H C 2.043 177.361 175.328 -0.016 0.000 1.070 93 H CA 0.617 56.656 56.048 -0.015 0.000 1.356 93 H CB 0.134 29.880 29.762 -0.027 0.000 1.401 93 H HN 0.109 nan 8.280 nan 0.000 0.524 94 L N 0.926 122.066 121.223 -0.138 0.000 2.023 94 L HA -0.035 4.305 4.340 0.000 0.000 0.205 94 L C 1.040 177.830 176.870 -0.133 0.000 1.073 94 L CA 0.900 55.620 54.840 -0.201 0.000 0.745 94 L CB 0.094 42.065 42.059 -0.148 0.000 0.900 94 L HN 0.136 nan 8.230 nan 0.000 0.435 95 V N -2.403 117.507 119.914 -0.007 0.000 2.789 95 V HA 0.400 4.520 4.120 0.000 0.000 0.311 95 V C -0.802 175.327 176.094 0.059 0.000 1.073 95 V CA -0.858 61.462 62.300 0.033 0.000 0.921 95 V CB 1.831 33.701 31.823 0.079 0.000 1.009 95 V HN 0.143 nan 8.190 nan 0.000 0.426 96 Q N 3.092 122.932 119.800 0.067 0.000 2.293 96 Q HA 0.593 4.933 4.340 0.000 0.000 0.251 96 Q C 0.922 176.986 176.000 0.107 0.000 0.930 96 Q CA 0.511 56.348 55.803 0.057 0.000 0.893 96 Q CB 1.491 30.246 28.738 0.028 0.000 1.215 96 Q HN 1.683 nan 8.270 nan 0.000 0.425 97 G N 1.297 110.101 108.800 0.007 0.000 2.552 97 G HA2 -0.388 3.572 3.960 0.000 0.000 0.265 97 G HA3 -0.388 3.572 3.960 0.000 0.000 0.265 97 G C -0.390 174.472 174.900 -0.064 0.000 1.234 97 G CA 0.275 45.329 45.100 -0.077 0.000 0.944 97 G HN 1.023 nan 8.290 nan 0.000 0.568 98 H N -1.029 117.965 119.070 -0.127 0.000 2.690 98 H HA -0.155 4.401 4.556 0.000 0.000 0.309 98 H C 1.858 176.812 175.328 -0.623 0.000 1.138 98 H CA 1.722 57.566 56.048 -0.340 0.000 1.142 98 H CB -1.616 27.909 29.762 -0.395 0.000 1.410 98 H HN 1.594 nan 8.280 nan 0.000 0.409 99 G N 0.238 108.881 108.800 -0.261 0.000 2.442 99 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 99 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 99 G C 1.402 176.101 174.900 -0.335 0.000 1.141 99 G CA 1.088 46.029 45.100 -0.265 0.000 0.763 99 G HN 0.796 nan 8.290 nan 0.000 0.554 100 Y N 0.249 120.340 120.300 -0.349 0.000 2.241 100 Y HA 0.084 4.634 4.550 0.000 0.000 0.286 100 Y C 2.630 178.168 175.900 -0.602 0.000 1.166 100 Y CA 0.902 58.641 58.100 -0.603 0.000 1.203 100 Y CB -0.709 37.233 38.460 -0.863 0.000 0.977 100 Y HN 0.190 nan 8.280 nan 0.000 0.529 101 A N 0.587 122.777 122.820 -1.050 0.000 2.030 101 A HA 0.053 4.373 4.320 0.000 0.000 0.215 101 A C 2.050 179.325 177.584 -0.515 0.000 1.164 101 A CA 0.692 52.297 52.037 -0.719 0.000 0.697 101 A CB -0.314 18.140 19.000 -0.909 0.000 0.827 101 A HN 0.481 nan 8.150 nan 0.000 0.457 102 K N -0.015 119.958 120.400 -0.711 0.000 2.305 102 K HA 0.185 4.505 4.320 0.000 0.000 0.199 102 K C 2.092 178.648 176.600 -0.073 0.000 1.047 102 K CA 0.652 56.674 56.287 -0.441 0.000 0.976 102 K CB -0.119 32.097 32.500 -0.473 0.000 0.765 102 K HN 0.394 nan 8.250 nan 0.000 0.474 103 A N 2.343 125.095 122.820 -0.114 0.000 1.877 103 A HA -0.088 4.232 4.320 0.000 0.000 0.216 103 A C -0.566 177.027 177.584 0.014 0.000 1.186 103 A CA 1.219 53.234 52.037 -0.038 0.000 0.620 103 A CB -1.301 17.666 19.000 -0.055 0.000 0.822 103 A HN 0.136 nan 8.150 nan 0.000 0.443 104 P HA -0.084 nan 4.420 nan 0.000 0.217 104 P C 1.063 178.259 177.300 -0.173 0.000 1.150 104 P CA 0.890 63.964 63.100 -0.043 0.000 0.832 104 P CB -0.199 31.464 31.700 -0.062 0.000 0.787 105 F N 0.127 119.959 119.950 -0.197 0.000 2.134 105 F HA -0.164 4.363 4.527 0.000 0.000 0.299 105 F C 2.177 177.426 175.800 -0.918 0.000 1.097 105 F CA 1.648 59.360 58.000 -0.480 0.000 1.264 105 F CB -1.102 37.745 39.000 -0.254 0.000 1.001 105 F HN -0.059 nan 8.300 nan 0.000 0.479 106 D N 0.072 120.354 120.400 -0.196 0.000 2.144 106 D HA -0.152 4.488 4.640 0.000 0.000 0.199 106 D C 2.159 178.523 176.300 0.107 0.000 0.984 106 D CA 1.225 55.226 54.000 0.002 0.000 0.834 106 D CB -0.164 40.734 40.800 0.163 0.000 0.955 106 D HN 0.160 nan 8.370 nan 0.000 0.465 107 A N 0.168 122.997 122.820 0.014 0.000 1.969 107 A HA 0.119 4.439 4.320 0.000 0.000 0.218 107 A C 2.284 179.898 177.584 0.049 0.000 1.169 107 A CA 1.749 53.823 52.037 0.062 0.000 0.635 107 A CB -0.728 18.273 19.000 0.001 0.000 0.810 107 A HN 0.289 nan 8.150 nan 0.000 0.445 108 A N -1.223 121.528 122.820 -0.115 0.000 2.014 108 A HA 0.175 4.495 4.320 0.000 0.000 0.218 108 A C 1.770 179.395 177.584 0.068 0.000 1.163 108 A CA 1.134 53.116 52.037 -0.091 0.000 0.652 108 A CB -0.547 18.325 19.000 -0.213 0.000 0.808 108 A HN 0.415 nan 8.150 nan 0.000 0.449 109 F N -2.040 117.974 119.950 0.106 0.000 2.187 109 F HA 0.004 4.531 4.527 0.000 0.000 0.295 109 F C 1.949 177.732 175.800 -0.029 0.000 1.091 109 F CA -0.295 57.713 58.000 0.014 0.000 1.308 109 F CB -1.347 37.629 39.000 -0.040 0.000 1.030 109 F HN 0.355 nan 8.300 nan 0.000 0.487 110 W N 0.792 122.193 121.300 0.168 0.000 2.392 110 W HA -0.182 4.478 4.660 -0.000 0.000 0.279 110 W C 2.261 178.782 176.519 0.004 0.000 1.225 110 W CA 1.291 58.672 57.345 0.060 0.000 1.233 110 W CB -0.371 29.102 29.460 0.023 0.000 1.122 110 W HN -0.027 nan 8.180 nan 0.000 0.561 111 D N 0.201 120.733 120.400 0.218 0.000 2.091 111 D HA -0.147 4.493 4.640 0.000 0.000 0.199 111 D C 1.956 178.307 176.300 0.085 0.000 0.980 111 D CA 1.423 55.487 54.000 0.107 0.000 0.831 111 D CB -0.346 40.499 40.800 0.075 0.000 0.987 111 D HN 0.090 nan 8.370 nan 0.000 0.460 112 I N 0.227 120.861 120.570 0.107 0.000 2.179 112 I HA -0.229 3.942 4.170 0.000 0.000 0.242 112 I C 2.436 178.574 176.117 0.035 0.000 1.088 112 I CA 0.541 61.889 61.300 0.079 0.000 1.357 112 I CB -0.215 37.854 38.000 0.115 0.000 1.051 112 I HN 0.090 nan 8.210 nan 0.000 0.409 113 L N 1.113 122.345 121.223 0.014 0.000 2.079 113 L HA -0.138 4.202 4.340 0.000 0.000 0.210 113 L C 2.279 179.142 176.870 -0.012 0.000 1.081 113 L CA 2.261 57.077 54.840 -0.040 0.000 0.752 113 L CB -1.159 40.815 42.059 -0.141 0.000 0.896 113 L HN 0.214 nan 8.230 nan 0.000 0.433 114 G N -1.468 107.347 108.800 0.025 0.000 2.421 114 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 114 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 114 G C 1.451 176.342 174.900 -0.015 0.000 1.171 114 G CA 0.785 45.886 45.100 0.002 0.000 0.775 114 G HN 0.560 nan 8.290 nan 0.000 0.543 115 Q N 0.118 119.919 119.800 0.001 0.000 2.119 115 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 115 Q C 2.918 178.916 176.000 -0.003 0.000 0.972 115 Q CA 1.099 56.904 55.803 0.003 0.000 0.847 115 Q CB -0.194 28.555 28.738 0.018 0.000 0.903 115 Q HN 0.481 nan 8.270 nan 0.000 0.433 116 A N 0.819 123.636 122.820 -0.005 0.000 2.014 116 A HA -0.115 4.205 4.320 0.000 0.000 0.218 116 A C 2.166 179.739 177.584 -0.019 0.000 1.163 116 A CA 1.589 53.619 52.037 -0.012 0.000 0.652 116 A CB -0.479 18.510 19.000 -0.018 0.000 0.808 116 A HN 0.474 nan 8.150 nan 0.000 0.449 117 T N -4.727 109.813 114.554 -0.024 0.000 3.065 117 T HA 0.388 4.738 4.350 0.000 0.000 0.252 117 T C 1.396 176.077 174.700 -0.031 0.000 1.099 117 T CA 1.053 63.135 62.100 -0.029 0.000 1.063 117 T CB 0.033 68.881 68.868 -0.033 0.000 0.948 117 T HN 1.607 nan 8.240 nan 0.000 0.506 118 G N 1.119 109.902 108.800 -0.029 0.000 2.160 118 G HA2 -0.191 3.769 3.960 0.000 0.000 0.251 118 G HA3 -0.191 3.769 3.960 0.000 0.000 0.251 118 G C -0.249 174.618 174.900 -0.054 0.000 1.008 118 G CA -0.051 45.032 45.100 -0.030 0.000 0.724 118 G HN 0.628 nan 8.290 nan 0.000 0.514 119 Q N -0.200 119.552 119.800 -0.080 0.000 2.377 119 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 119 Q C -2.406 173.475 176.000 -0.198 0.000 1.077 119 Q CA -1.888 53.823 55.803 -0.154 0.000 0.820 119 Q CB 2.814 31.453 28.738 -0.165 0.000 1.347 119 Q HN 0.247 nan 8.270 nan 0.000 0.444 120 P HA 0.030 nan 4.420 nan 0.000 0.271 120 P C 0.690 177.735 177.300 -0.425 0.000 1.233 120 P CA -0.113 62.761 63.100 -0.377 0.000 0.789 120 P CB 0.882 32.248 31.700 -0.556 0.000 0.951 121 V N 0.888 120.536 119.914 -0.443 0.000 2.515 121 V HA -0.177 3.943 4.120 0.000 0.000 0.250 121 V C 2.388 178.456 176.094 -0.042 0.000 1.058 121 V CA 1.741 63.880 62.300 -0.269 0.000 1.064 121 V CB -1.487 30.078 31.823 -0.430 0.000 0.675 121 V HN 0.712 nan 8.190 nan 0.000 0.461 122 W N -1.311 120.102 121.300 0.188 0.000 2.342 122 W HA -0.180 4.480 4.660 0.000 0.000 0.297 122 W C 2.051 178.641 176.519 0.118 0.000 1.213 122 W CA 0.952 58.407 57.345 0.184 0.000 1.251 122 W CB -1.068 28.522 29.460 0.216 0.000 1.136 122 W HN 0.202 nan 8.180 nan 0.000 0.526 123 M N 1.275 120.670 119.600 -0.341 0.000 2.229 123 M HA -0.052 4.428 4.480 0.000 0.000 0.264 123 M C 2.151 178.438 176.300 -0.021 0.000 1.063 123 M CA 1.244 56.386 55.300 -0.264 0.000 1.114 123 M CB -0.933 31.303 32.600 -0.606 0.000 1.387 123 M HN 0.146 nan 8.290 nan 0.000 0.420 124 L N -1.143 120.096 121.223 0.026 0.000 2.418 124 L HA -0.109 4.231 4.340 0.000 0.000 0.218 124 L C 1.626 178.658 176.870 0.271 0.000 1.125 124 L CA -0.020 54.936 54.840 0.193 0.000 0.835 124 L CB -0.317 41.946 42.059 0.339 0.000 0.953 124 L HN 0.157 nan 8.230 nan 0.000 0.454 125 L N -0.650 120.665 121.223 0.153 0.000 2.591 125 L HA 0.209 4.549 4.340 0.000 0.000 0.228 125 L C 1.483 178.441 176.870 0.146 0.000 1.133 125 L CA 1.159 56.059 54.840 0.099 0.000 0.880 125 L CB -0.265 41.810 42.059 0.027 0.000 1.033 125 L HN 0.323 nan 8.230 nan 0.000 0.450 126 G N -2.222 106.678 108.800 0.165 0.000 3.134 126 G HA2 0.204 4.164 3.960 0.000 0.000 0.195 126 G HA3 0.204 4.164 3.960 0.000 0.000 0.195 126 G C 0.561 175.572 174.900 0.185 0.000 1.054 126 G CA -0.130 45.062 45.100 0.154 0.000 0.828 126 G HN 0.762 nan 8.290 nan 0.000 0.462 127 G N -0.615 108.354 108.800 0.282 0.000 2.368 127 G HA2 0.438 4.398 3.960 0.000 0.000 0.302 127 G HA3 0.438 4.398 3.960 0.000 0.000 0.302 127 G C -1.200 173.946 174.900 0.411 0.000 1.329 127 G CA 0.101 45.441 45.100 0.401 0.000 0.935 127 G HN 0.711 nan 8.290 nan 0.000 0.590 128 K N 0.457 121.002 120.400 0.242 0.000 2.183 128 K HA 0.426 4.746 4.320 0.000 0.000 0.272 128 K C 0.544 177.084 176.600 -0.101 0.000 1.113 128 K CA -0.512 55.651 56.287 -0.207 0.000 0.949 128 K CB 0.060 32.132 32.500 -0.713 0.000 1.365 128 K HN 0.224 nan 8.250 nan 0.000 0.420 129 L N 2.895 124.084 121.223 -0.056 0.000 2.567 129 L HA 0.149 4.489 4.340 0.000 0.000 0.225 129 L C 0.054 176.876 176.870 -0.079 0.000 1.119 129 L CA 0.398 55.216 54.840 -0.037 0.000 0.871 129 L CB 0.528 42.587 42.059 0.001 0.000 1.036 129 L HN 0.579 nan 8.230 nan 0.000 0.459 130 C N -0.689 118.531 119.300 -0.133 0.000 2.607 130 C HA 0.401 4.861 4.460 0.000 0.000 0.350 130 C C -0.796 174.061 174.990 -0.221 0.000 1.101 130 C CA -1.049 57.874 59.018 -0.158 0.000 1.282 130 C CB 0.754 28.400 27.740 -0.157 0.000 1.825 130 C HN 0.220 nan 8.230 nan 0.000 0.460 131 D N 2.903 123.187 120.400 -0.193 0.000 2.499 131 D HA 0.510 5.150 4.640 0.000 0.000 0.225 131 D C 0.454 176.576 176.300 -0.297 0.000 1.124 131 D CA 1.452 55.340 54.000 -0.186 0.000 0.938 131 D CB 0.236 40.991 40.800 -0.074 0.000 1.014 131 D HN 1.367 nan 8.370 nan 0.000 0.517 132 G N 2.605 111.021 108.800 -0.641 0.000 3.110 132 G HA2 0.158 4.118 3.960 0.000 0.000 0.506 132 G HA3 0.158 4.118 3.960 0.000 0.000 0.506 132 G C 0.126 174.705 174.900 -0.535 0.000 1.077 132 G CA -0.447 43.983 45.100 -1.117 0.000 0.960 132 G HN 0.698 nan 8.290 nan 0.000 0.434 133 A N 5.460 128.025 122.820 -0.425 0.000 2.492 133 A HA 0.690 5.010 4.320 0.000 0.000 0.254 133 A C -0.906 176.565 177.584 -0.189 0.000 1.091 133 A CA -0.716 51.176 52.037 -0.242 0.000 0.768 133 A CB 0.133 19.024 19.000 -0.181 0.000 1.028 133 A HN 0.657 nan 8.150 nan 0.000 0.498 134 P HA 0.048 nan 4.420 nan 0.000 0.262 134 P C -0.367 176.916 177.300 -0.028 0.000 1.182 134 P CA 0.669 63.717 63.100 -0.086 0.000 0.761 134 P CB 0.407 32.069 31.700 -0.063 0.000 0.795 135 M N 3.623 123.213 119.600 -0.017 0.000 2.598 135 M HA 0.427 4.907 4.480 0.000 0.000 0.317 135 M C -0.121 176.322 176.300 0.238 0.000 1.201 135 M CA -0.869 54.482 55.300 0.086 0.000 0.971 135 M CB 1.408 34.011 32.600 0.005 0.000 1.657 135 M HN 0.376 nan 8.290 nan 0.000 0.470 136 Y N -0.483 119.915 120.300 0.163 0.000 2.598 136 Y HA 0.822 5.372 4.550 0.000 0.000 0.340 136 Y C -1.183 174.714 175.900 -0.005 0.000 1.038 136 Y CA -1.299 56.853 58.100 0.086 0.000 1.100 136 Y CB 1.174 39.644 38.460 0.017 0.000 1.281 136 Y HN 0.453 nan 8.280 nan 0.000 0.488 137 R N 2.179 122.492 120.500 -0.312 0.000 2.534 137 R HA 0.459 4.799 4.340 0.000 0.000 0.301 137 R C -1.457 174.846 176.300 0.005 0.000 0.961 137 R CA -1.012 54.713 56.100 -0.625 0.000 0.871 137 R CB 1.934 31.370 30.300 -1.440 0.000 1.170 137 R HN 0.874 nan 8.270 nan 0.000 0.446 138 V N 2.686 122.703 119.914 0.171 0.000 2.555 138 V HA 0.567 4.687 4.120 0.000 0.000 0.286 138 V C -0.288 175.975 176.094 0.282 0.000 1.044 138 V CA -0.300 62.208 62.300 0.346 0.000 1.026 138 V CB 1.019 33.102 31.823 0.432 0.000 0.981 138 V HN 0.764 nan 8.190 nan 0.000 0.480 139 A N 8.247 131.216 122.820 0.247 0.000 2.341 139 A HA 0.799 5.119 4.320 0.000 0.000 0.326 139 A C -2.388 175.248 177.584 0.087 0.000 1.402 139 A CA -1.775 50.391 52.037 0.216 0.000 0.957 139 A CB 0.308 19.421 19.000 0.187 0.000 1.151 139 A HN 0.818 nan 8.150 nan 0.000 0.533 140 P HA 0.077 nan 4.420 nan 0.000 0.272 140 P C -0.415 176.847 177.300 -0.063 0.000 1.254 140 P CA -0.205 62.803 63.100 -0.154 0.000 0.795 140 P CB 0.360 31.929 31.700 -0.217 0.000 1.022 141 Q N 0.947 120.693 119.800 -0.089 0.000 2.359 141 Q HA 0.102 4.442 4.340 0.000 0.000 0.249 141 Q C 0.266 176.252 176.000 -0.023 0.000 1.181 141 Q CA 0.423 56.199 55.803 -0.045 0.000 0.897 141 Q CB -0.081 28.623 28.738 -0.057 0.000 1.424 141 Q HN 0.272 nan 8.270 nan 0.000 0.478 142 R N 0.471 120.966 120.500 -0.008 0.000 3.076 142 R HA 0.518 4.858 4.340 0.000 0.000 0.239 142 R C -0.214 176.080 176.300 -0.009 0.000 1.392 142 R CA -0.968 55.130 56.100 -0.002 0.000 1.044 142 R CB 0.533 30.840 30.300 0.011 0.000 1.389 142 R HN 0.331 nan 8.270 nan 0.000 0.498 143 S N 0.122 115.816 115.700 -0.010 0.000 2.584 143 S HA -0.061 4.409 4.470 0.000 0.000 0.270 143 S C 0.989 175.577 174.600 -0.020 0.000 1.346 143 S CA 0.077 58.267 58.200 -0.017 0.000 1.018 143 S CB 0.735 63.925 63.200 -0.016 0.000 0.899 143 S HN 0.708 nan 8.310 nan 0.000 0.542 144 E N 2.736 122.921 120.200 -0.024 0.000 2.285 144 E HA 0.134 4.484 4.350 0.000 0.000 0.194 144 E C 1.546 178.127 176.600 -0.031 0.000 0.997 144 E CA 1.100 57.483 56.400 -0.028 0.000 0.845 144 E CB -0.435 29.247 29.700 -0.030 0.000 0.782 144 E HN 0.569 nan 8.360 nan 0.000 0.491 145 A N 1.350 124.153 122.820 -0.029 0.000 2.123 145 A HA -0.082 4.238 4.320 0.000 0.000 0.214 145 A C 1.893 179.458 177.584 -0.033 0.000 1.152 145 A CA 1.020 53.039 52.037 -0.030 0.000 0.728 145 A CB -0.415 18.570 19.000 -0.025 0.000 0.814 145 A HN 0.489 nan 8.150 nan 0.000 0.464 146 E N -0.761 119.420 120.200 -0.031 0.000 2.526 146 E HA 0.002 4.352 4.350 0.000 0.000 0.208 146 E C 0.962 177.537 176.600 -0.042 0.000 0.997 146 E CA 0.780 57.160 56.400 -0.034 0.000 0.961 146 E CB -0.242 29.445 29.700 -0.023 0.000 1.030 146 E HN 0.430 nan 8.360 nan 0.000 0.483 147 T N -0.788 113.741 114.554 -0.042 0.000 3.051 147 T HA 0.063 4.413 4.350 0.000 0.000 0.255 147 T C 1.897 176.548 174.700 -0.081 0.000 1.085 147 T CA 0.293 62.362 62.100 -0.051 0.000 1.109 147 T CB 0.044 68.894 68.868 -0.030 0.000 0.921 147 T HN 0.081 nan 8.240 nan 0.000 0.488 148 R N 1.669 122.125 120.500 -0.074 0.000 2.081 148 R HA 0.084 4.424 4.340 0.000 0.000 0.235 148 R C 2.513 178.756 176.300 -0.095 0.000 1.131 148 R CA 1.389 57.438 56.100 -0.085 0.000 0.960 148 R CB -0.592 29.671 30.300 -0.061 0.000 0.856 148 R HN 0.403 nan 8.270 nan 0.000 0.436 149 A N 0.345 123.115 122.820 -0.082 0.000 2.014 149 A HA -0.115 4.205 4.320 0.000 0.000 0.218 149 A C 1.920 179.429 177.584 -0.125 0.000 1.163 149 A CA 1.199 53.184 52.037 -0.086 0.000 0.652 149 A CB -0.314 18.647 19.000 -0.065 0.000 0.808 149 A HN 0.555 nan 8.150 nan 0.000 0.449 150 E N -0.792 119.320 120.200 -0.146 0.000 2.216 150 E HA -0.072 4.278 4.350 0.000 0.000 0.192 150 E C 1.339 177.770 176.600 -0.283 0.000 0.988 150 E CA 0.476 56.732 56.400 -0.239 0.000 0.834 150 E CB -0.002 29.597 29.700 -0.169 0.000 0.772 150 E HN 0.418 nan 8.360 nan 0.000 0.479 151 L N 0.106 121.197 121.223 -0.220 0.000 2.341 151 L HA 0.072 4.412 4.340 0.000 0.000 0.214 151 L C 2.063 178.786 176.870 -0.244 0.000 1.115 151 L CA 1.150 55.789 54.840 -0.335 0.000 0.820 151 L CB -0.334 41.452 42.059 -0.455 0.000 0.944 151 L HN 0.108 nan 8.230 nan 0.000 0.452 152 A N -0.789 121.941 122.820 -0.149 0.000 1.930 152 A HA -0.148 4.172 4.320 0.000 0.000 0.215 152 A C 2.493 180.057 177.584 -0.033 0.000 1.176 152 A CA 1.140 53.134 52.037 -0.071 0.000 0.632 152 A CB -0.372 18.592 19.000 -0.060 0.000 0.819 152 A HN 0.321 nan 8.150 nan 0.000 0.445 153 R N -1.378 119.068 120.500 -0.090 0.000 2.092 153 R HA -0.138 4.202 4.340 0.000 0.000 0.231 153 R C 1.963 178.282 176.300 0.031 0.000 1.119 153 R CA 1.459 57.509 56.100 -0.084 0.000 0.970 153 R CB -0.292 29.890 30.300 -0.197 0.000 0.864 153 R HN 0.580 nan 8.270 nan 0.000 0.440 154 H N -0.036 119.086 119.070 0.086 0.000 2.436 154 H HA -0.049 4.507 4.556 0.000 0.000 0.294 154 H C 1.999 177.576 175.328 0.414 0.000 1.048 154 H CA 1.531 57.708 56.048 0.214 0.000 1.353 154 H CB -0.111 29.737 29.762 0.143 0.000 1.414 154 H HN 0.250 nan 8.280 nan 0.000 0.536 155 R N 1.119 121.889 120.500 0.449 0.000 2.096 155 R HA -0.046 4.294 4.340 0.000 0.000 0.235 155 R C 2.284 178.729 176.300 0.241 0.000 1.127 155 R CA 1.330 57.674 56.100 0.407 0.000 0.968 155 R CB -0.254 30.226 30.300 0.299 0.000 0.861 155 R HN 0.172 nan 8.270 nan 0.000 0.440 156 A N 0.929 123.853 122.820 0.173 0.000 1.933 156 A HA -0.034 4.286 4.320 0.000 0.000 0.218 156 A C 2.345 179.990 177.584 0.100 0.000 1.175 156 A CA 1.535 53.635 52.037 0.104 0.000 0.628 156 A CB -0.810 18.230 19.000 0.067 0.000 0.814 156 A HN 0.558 nan 8.150 nan 0.000 0.444 157 A N -2.016 120.908 122.820 0.175 0.000 2.235 157 A HA 0.391 4.711 4.320 0.000 0.000 0.208 157 A C 1.768 179.333 177.584 -0.033 0.000 1.172 157 A CA 1.312 53.422 52.037 0.121 0.000 0.786 157 A CB -0.886 18.284 19.000 0.282 0.000 0.804 157 A HN 1.901 nan 8.150 nan 0.000 0.479 158 G N -2.681 106.133 108.800 0.023 0.000 2.179 158 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 158 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 158 G C -0.045 174.786 174.900 -0.114 0.000 0.990 158 G CA 0.008 45.060 45.100 -0.081 0.000 0.646 158 G HN 0.407 nan 8.290 nan 0.000 0.517 159 Y N 0.321 120.643 120.300 0.037 0.000 2.425 159 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 159 Y C 1.627 177.440 175.900 -0.145 0.000 1.157 159 Y CA -0.249 57.820 58.100 -0.051 0.000 1.372 159 Y CB 0.712 39.156 38.460 -0.026 0.000 1.253 159 Y HN -0.047 nan 8.280 nan 0.000 0.536 160 R N 1.259 121.669 120.500 -0.150 0.000 2.476 160 R HA 0.196 4.536 4.340 0.000 0.000 0.276 160 R C -0.713 175.267 176.300 -0.533 0.000 0.941 160 R CA -0.005 55.941 56.100 -0.256 0.000 1.088 160 R CB 0.518 30.767 30.300 -0.084 0.000 1.216 160 R HN 0.786 nan 8.270 nan 0.000 0.533 161 Q N -0.059 119.337 119.800 -0.674 0.000 2.347 161 Q HA 0.506 4.846 4.340 0.000 0.000 0.271 161 Q C -1.343 174.279 176.000 -0.629 0.000 1.064 161 Q CA -0.508 54.977 55.803 -0.530 0.000 0.800 161 Q CB 2.563 31.236 28.738 -0.108 0.000 1.304 161 Q HN -0.090 nan 8.270 nan 0.000 0.438 162 F N 0.754 120.812 119.950 0.180 0.000 2.539 162 F HA 0.308 4.835 4.527 0.000 0.000 0.318 162 F C -0.139 175.758 175.800 0.161 0.000 1.135 162 F CA -0.852 57.255 58.000 0.178 0.000 0.915 162 F CB 1.923 41.008 39.000 0.140 0.000 1.176 162 F HN 0.355 nan 8.300 nan 0.000 0.440 163 Q N 4.127 124.156 119.800 0.382 0.000 2.390 163 Q HA 0.388 4.728 4.340 0.000 0.000 0.249 163 Q C -0.913 175.219 176.000 0.220 0.000 0.996 163 Q CA -0.662 55.285 55.803 0.240 0.000 0.899 163 Q CB 0.717 29.593 28.738 0.230 0.000 1.216 163 Q HN 0.500 nan 8.270 nan 0.000 0.465 164 I N 4.031 124.701 120.570 0.167 0.000 2.379 164 I HA 0.145 4.315 4.170 0.000 0.000 0.290 164 I C 0.120 176.288 176.117 0.085 0.000 1.063 164 I CA -0.376 60.994 61.300 0.116 0.000 1.351 164 I CB 0.479 38.530 38.000 0.085 0.000 1.410 164 I HN 0.444 nan 8.210 nan 0.000 0.505 165 K N 6.159 126.592 120.400 0.055 0.000 2.378 165 K HA 0.356 4.676 4.320 0.000 0.000 0.288 165 K C -0.097 176.512 176.600 0.015 0.000 1.057 165 K CA -0.064 56.234 56.287 0.019 0.000 0.971 165 K CB 0.473 32.947 32.500 -0.044 0.000 0.975 165 K HN 0.524 nan 8.250 nan 0.000 0.475 166 V N -0.565 119.348 119.914 -0.001 0.000 3.139 166 V HA 0.903 5.023 4.120 0.000 0.000 0.310 166 V C 0.871 176.889 176.094 -0.128 0.000 1.260 166 V CA -0.323 61.991 62.300 0.022 0.000 1.064 166 V CB 1.222 33.154 31.823 0.180 0.000 1.160 166 V HN 0.707 nan 8.190 nan 0.000 0.470 167 G N -1.260 107.460 108.800 -0.133 0.000 2.184 167 G HA2 -0.030 3.930 3.960 0.000 0.000 0.206 167 G HA3 -0.030 3.930 3.960 0.000 0.000 0.206 167 G C 0.789 175.631 174.900 -0.096 0.000 0.995 167 G CA 0.712 45.532 45.100 -0.466 0.000 0.651 167 G HN 1.826 nan 8.290 nan 0.000 0.511 168 A N -0.586 122.254 122.820 0.033 0.000 2.030 168 A HA 0.529 4.849 4.320 0.000 0.000 0.215 168 A C 0.838 178.495 177.584 0.122 0.000 1.164 168 A CA 1.872 53.931 52.037 0.037 0.000 0.697 168 A CB 0.235 19.225 19.000 -0.017 0.000 0.827 168 A HN 0.883 nan 8.150 nan 0.000 0.457 169 D N -1.323 119.201 120.400 0.206 0.000 2.419 169 D HA 0.112 4.752 4.640 0.000 0.000 0.219 169 D C 0.756 177.167 176.300 0.184 0.000 1.349 169 D CA -0.583 53.517 54.000 0.167 0.000 0.964 169 D CB -0.157 40.648 40.800 0.008 0.000 1.463 169 D HN 0.292 nan 8.370 nan 0.000 0.573 170 W N 3.629 125.028 121.300 0.164 0.000 2.308 170 W HA -0.246 4.414 4.660 0.000 0.000 0.301 170 W C 0.923 177.394 176.519 -0.081 0.000 1.220 170 W CA 1.076 58.375 57.345 -0.077 0.000 1.240 170 W CB -0.687 28.581 29.460 -0.320 0.000 1.142 170 W HN 0.463 nan 8.180 nan 0.000 0.521 171 Q N 1.139 120.275 119.800 -1.106 0.000 2.020 171 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 171 Q C 2.794 178.526 176.000 -0.446 0.000 0.982 171 Q CA 3.108 58.264 55.803 -1.079 0.000 0.838 171 Q CB -0.395 27.697 28.738 -1.077 0.000 0.899 171 Q HN 0.414 nan 8.270 nan 0.000 0.423 172 S N 0.226 115.752 115.700 -0.289 0.000 2.436 172 S HA -0.102 4.368 4.470 0.000 0.000 0.228 172 S C 1.243 175.801 174.600 -0.069 0.000 1.014 172 S CA 0.972 59.083 58.200 -0.148 0.000 0.950 172 S CB -0.043 63.094 63.200 -0.105 0.000 0.784 172 S HN 0.208 nan 8.310 nan 0.000 0.504 173 D N 1.780 122.174 120.400 -0.010 0.000 2.218 173 D HA 0.060 4.700 4.640 0.000 0.000 0.204 173 D C 1.746 178.063 176.300 0.029 0.000 0.976 173 D CA 0.763 54.821 54.000 0.097 0.000 0.853 173 D CB -0.275 40.725 40.800 0.335 0.000 0.939 173 D HN 0.466 nan 8.370 nan 0.000 0.481 174 I N 0.996 121.543 120.570 -0.038 0.000 2.202 174 I HA -0.222 3.948 4.170 0.000 0.000 0.242 174 I C 1.823 177.904 176.117 -0.059 0.000 1.091 174 I CA 0.961 62.231 61.300 -0.050 0.000 1.368 174 I CB -0.006 37.963 38.000 -0.051 0.000 1.058 174 I HN -0.146 nan 8.210 nan 0.000 0.410 175 D N 0.520 120.878 120.400 -0.070 0.000 2.097 175 D HA -0.213 4.427 4.640 0.000 0.000 0.195 175 D C 2.144 178.414 176.300 -0.050 0.000 0.989 175 D CA 1.137 55.100 54.000 -0.062 0.000 0.827 175 D CB -0.375 40.383 40.800 -0.071 0.000 0.966 175 D HN 0.270 nan 8.370 nan 0.000 0.456 176 R N 0.681 121.156 120.500 -0.041 0.000 2.096 176 R HA -0.094 4.246 4.340 0.000 0.000 0.235 176 R C 2.325 178.599 176.300 -0.044 0.000 1.127 176 R CA 0.964 57.046 56.100 -0.030 0.000 0.968 176 R CB -0.344 29.953 30.300 -0.006 0.000 0.861 176 R HN 0.156 nan 8.270 nan 0.000 0.440 177 I N 0.426 120.954 120.570 -0.070 0.000 2.163 177 I HA -0.217 3.953 4.170 0.000 0.000 0.240 177 I C 2.560 178.605 176.117 -0.120 0.000 1.081 177 I CA 1.327 62.538 61.300 -0.149 0.000 1.353 177 I CB -0.212 37.613 38.000 -0.291 0.000 1.054 177 I HN 0.192 nan 8.210 nan 0.000 0.407 178 R N 0.493 120.942 120.500 -0.085 0.000 2.152 178 R HA -0.115 4.225 4.340 0.000 0.000 0.232 178 R C 2.251 178.530 176.300 -0.035 0.000 1.117 178 R CA 1.340 57.410 56.100 -0.050 0.000 0.981 178 R CB -0.302 29.976 30.300 -0.036 0.000 0.870 178 R HN 0.384 nan 8.270 nan 0.000 0.451 179 A N -0.282 122.515 122.820 -0.038 0.000 1.975 179 A HA -0.073 4.247 4.320 0.000 0.000 0.215 179 A C 2.159 179.725 177.584 -0.030 0.000 1.170 179 A CA 0.656 52.675 52.037 -0.031 0.000 0.656 179 A CB -0.314 18.666 19.000 -0.033 0.000 0.821 179 A HN 0.370 nan 8.150 nan 0.000 0.449 180 C N -0.615 118.665 119.300 -0.034 0.000 2.475 180 C HA 0.100 4.560 4.460 0.000 0.000 0.279 180 C C 2.585 177.570 174.990 -0.009 0.000 1.322 180 C CA 0.586 59.586 59.018 -0.030 0.000 1.734 180 C CB -1.185 26.540 27.740 -0.026 0.000 2.005 180 C HN 0.602 nan 8.230 nan 0.000 0.495 181 L N 1.046 122.269 121.223 -0.001 0.000 2.056 181 L HA -0.066 4.274 4.340 0.000 0.000 0.207 181 L C -0.581 176.311 176.870 0.037 0.000 1.078 181 L CA 1.629 56.490 54.840 0.035 0.000 0.749 181 L CB -2.064 40.022 42.059 0.045 0.000 0.901 181 L HN 0.247 nan 8.230 nan 0.000 0.433 182 P HA -0.036 nan 4.420 nan 0.000 0.245 182 P C 1.137 178.444 177.300 0.012 0.000 1.212 182 P CA 0.545 63.656 63.100 0.019 0.000 0.774 182 P CB 0.178 31.884 31.700 0.011 0.000 0.999 183 L N -1.378 119.846 121.223 0.001 0.000 2.607 183 L HA 0.184 4.524 4.340 0.000 0.000 0.228 183 L C 0.609 177.472 176.870 -0.010 0.000 1.123 183 L CA 0.337 55.166 54.840 -0.017 0.000 0.890 183 L CB -1.109 40.922 42.059 -0.046 0.000 1.103 183 L HN -0.070 nan 8.230 nan 0.000 0.468 184 L N -2.587 118.656 121.223 0.033 0.000 2.334 184 L HA 0.602 4.942 4.340 0.000 0.000 0.273 184 L C 0.119 177.046 176.870 0.095 0.000 1.013 184 L CA -0.707 54.187 54.840 0.089 0.000 0.816 184 L CB 1.039 43.204 42.059 0.178 0.000 1.278 184 L HN -0.154 nan 8.230 nan 0.000 0.431 185 E N 1.138 121.407 120.200 0.115 0.000 2.280 185 E HA 0.398 4.748 4.350 0.000 0.000 0.264 185 E C -2.323 174.330 176.600 0.089 0.000 1.064 185 E CA -1.691 54.762 56.400 0.089 0.000 0.900 185 E CB 0.452 30.203 29.700 0.086 0.000 1.123 185 E HN 0.451 nan 8.360 nan 0.000 0.418 186 P HA -0.050 nan 4.420 nan 0.000 0.263 186 P C 0.461 177.793 177.300 0.054 0.000 1.175 186 P CA 1.273 64.405 63.100 0.053 0.000 0.761 186 P CB 0.367 32.090 31.700 0.038 0.000 0.794 187 G N 1.819 110.647 108.800 0.046 0.000 2.268 187 G HA2 -0.238 3.722 3.960 0.000 0.000 0.240 187 G HA3 -0.238 3.722 3.960 0.000 0.000 0.240 187 G C 0.057 174.981 174.900 0.039 0.000 1.010 187 G CA -0.242 44.878 45.100 0.034 0.000 0.618 187 G HN 0.564 nan 8.290 nan 0.000 0.516 188 E N 0.768 121.014 120.200 0.076 0.000 2.331 188 E HA 0.576 4.926 4.350 0.000 0.000 0.272 188 E C 0.020 176.681 176.600 0.101 0.000 1.036 188 E CA -0.126 56.332 56.400 0.096 0.000 0.864 188 E CB 0.905 30.752 29.700 0.245 0.000 1.035 188 E HN 0.265 nan 8.360 nan 0.000 0.408 189 K N 0.890 121.325 120.400 0.057 0.000 2.203 189 K HA 0.634 4.954 4.320 0.000 0.000 0.251 189 K C -1.264 175.427 176.600 0.151 0.000 0.944 189 K CA -0.533 55.803 56.287 0.081 0.000 0.829 189 K CB 1.949 34.464 32.500 0.025 0.000 1.125 189 K HN 0.499 nan 8.250 nan 0.000 0.430 190 A N 3.606 126.539 122.820 0.188 0.000 2.355 190 A HA 0.648 4.968 4.320 0.000 0.000 0.317 190 A C -0.738 176.969 177.584 0.206 0.000 1.094 190 A CA -0.935 51.240 52.037 0.230 0.000 0.764 190 A CB 0.725 19.872 19.000 0.244 0.000 1.230 190 A HN 0.742 nan 8.150 nan 0.000 0.448 191 M N 1.794 121.494 119.600 0.167 0.000 2.364 191 M HA 0.788 5.268 4.480 0.000 0.000 0.334 191 M C -0.391 176.023 176.300 0.190 0.000 1.107 191 M CA -0.589 54.811 55.300 0.166 0.000 0.988 191 M CB 1.866 34.490 32.600 0.040 0.000 1.673 191 M HN 0.679 nan 8.290 nan 0.000 0.441 192 A N 2.368 125.354 122.820 0.277 0.000 2.280 192 A HA 0.424 4.744 4.320 0.000 0.000 0.320 192 A C -0.980 176.699 177.584 0.158 0.000 1.366 192 A CA -0.432 51.737 52.037 0.220 0.000 0.938 192 A CB 0.098 19.264 19.000 0.277 0.000 1.157 192 A HN 0.809 nan 8.150 nan 0.000 0.536 193 D N 3.095 123.534 120.400 0.066 0.000 2.373 193 D HA 0.506 5.146 4.640 0.000 0.000 0.227 193 D C 0.880 177.100 176.300 -0.135 0.000 1.091 193 D CA 0.269 54.266 54.000 -0.005 0.000 0.840 193 D CB 1.591 42.416 40.800 0.042 0.000 1.060 193 D HN 0.423 nan 8.370 nan 0.000 0.502 194 A N 3.984 126.591 122.820 -0.355 0.000 2.178 194 A HA 0.002 4.322 4.320 0.000 0.000 0.211 194 A C 0.851 178.220 177.584 -0.358 0.000 1.157 194 A CA -0.081 51.533 52.037 -0.704 0.000 0.780 194 A CB -0.234 17.783 19.000 -1.638 0.000 0.828 194 A HN 0.725 nan 8.150 nan 0.000 0.476 195 N N 0.146 118.755 118.700 -0.152 0.000 2.686 195 N HA -0.245 4.495 4.740 0.000 0.000 0.261 195 N C -0.126 175.345 175.510 -0.065 0.000 1.001 195 N CA 1.334 54.366 53.050 -0.029 0.000 0.764 195 N CB -1.415 37.223 38.487 0.252 0.000 0.898 195 N HN 0.767 nan 8.380 nan 0.000 0.544 196 Q N -4.018 115.705 119.800 -0.128 0.000 2.362 196 Q HA -0.257 4.083 4.340 0.000 0.000 0.220 196 Q C 1.373 177.321 176.000 -0.088 0.000 0.713 196 Q CA 1.440 57.190 55.803 -0.088 0.000 1.345 196 Q CB -1.760 26.939 28.738 -0.065 0.000 1.570 196 Q HN 0.652 nan 8.270 nan 0.000 0.701 197 G N -0.499 108.182 108.800 -0.198 0.000 2.403 197 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 197 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 197 G C 0.131 175.018 174.900 -0.022 0.000 1.154 197 G CA 0.211 45.209 45.100 -0.170 0.000 0.784 197 G HN 0.222 nan 8.290 nan 0.000 0.538 198 W N 0.782 122.111 121.300 0.049 0.000 2.251 198 W HA 0.555 5.215 4.660 -0.000 0.000 0.329 198 W C 0.735 177.257 176.519 0.005 0.000 1.234 198 W CA -1.573 55.798 57.345 0.042 0.000 1.228 198 W CB 0.376 29.866 29.460 0.050 0.000 1.135 198 W HN -0.119 nan 8.180 nan 0.000 0.576 199 R N 1.238 121.875 120.500 0.229 0.000 2.490 199 R HA 0.168 4.508 4.340 0.000 0.000 0.278 199 R C 1.331 177.653 176.300 0.036 0.000 1.069 199 R CA -0.167 55.985 56.100 0.086 0.000 1.080 199 R CB 1.182 31.498 30.300 0.027 0.000 1.030 199 R HN 0.392 nan 8.270 nan 0.000 0.491 200 V N 1.099 121.019 119.914 0.010 0.000 2.317 200 V HA -0.310 3.810 4.120 0.000 0.000 0.251 200 V C 1.789 177.827 176.094 -0.094 0.000 1.065 200 V CA 2.159 64.446 62.300 -0.021 0.000 1.049 200 V CB -0.798 31.009 31.823 -0.026 0.000 0.651 200 V HN 0.953 nan 8.190 nan 0.000 0.450 201 D N 0.555 120.873 120.400 -0.135 0.000 2.144 201 D HA -0.223 4.417 4.640 0.000 0.000 0.199 201 D C 1.768 177.849 176.300 -0.365 0.000 0.984 201 D CA 1.816 55.691 54.000 -0.209 0.000 0.834 201 D CB -0.727 39.959 40.800 -0.191 0.000 0.955 201 D HN 0.492 nan 8.370 nan 0.000 0.465 202 N N 1.034 119.466 118.700 -0.447 0.000 2.270 202 N HA 0.018 4.758 4.740 0.000 0.000 0.181 202 N C 1.925 177.070 175.510 -0.607 0.000 1.016 202 N CA 1.424 54.002 53.050 -0.786 0.000 0.870 202 N CB -0.350 37.685 38.487 -0.753 0.000 0.979 202 N HN 0.351 nan 8.380 nan 0.000 0.431 203 A N 1.557 124.164 122.820 -0.354 0.000 1.898 203 A HA -0.042 4.278 4.320 0.000 0.000 0.216 203 A C 2.174 179.610 177.584 -0.246 0.000 1.181 203 A CA 0.725 52.581 52.037 -0.301 0.000 0.620 203 A CB -0.402 18.640 19.000 0.070 0.000 0.819 203 A HN 0.103 nan 8.150 nan 0.000 0.442 204 I N -0.434 120.018 120.570 -0.196 0.000 2.179 204 I HA -0.243 3.927 4.170 0.000 0.000 0.242 204 I C 2.654 178.665 176.117 -0.176 0.000 1.088 204 I CA 1.554 62.762 61.300 -0.153 0.000 1.357 204 I CB -1.049 36.869 38.000 -0.136 0.000 1.051 204 I HN 0.381 nan 8.210 nan 0.000 0.409 205 R N 0.426 120.762 120.500 -0.273 0.000 2.091 205 R HA -0.205 4.135 4.340 0.000 0.000 0.238 205 R C 2.363 178.595 176.300 -0.113 0.000 1.136 205 R CA 1.324 57.277 56.100 -0.245 0.000 0.959 205 R CB -0.524 29.455 30.300 -0.535 0.000 0.856 205 R HN 0.283 nan 8.270 nan 0.000 0.437 206 L N 0.402 121.517 121.223 -0.180 0.000 2.046 206 L HA -0.170 4.170 4.340 0.000 0.000 0.208 206 L C 2.374 179.207 176.870 -0.061 0.000 1.077 206 L CA 1.761 56.515 54.840 -0.144 0.000 0.747 206 L CB -0.316 41.453 42.059 -0.484 0.000 0.896 206 L HN 0.169 nan 8.230 nan 0.000 0.432 207 A N -0.313 122.465 122.820 -0.069 0.000 1.898 207 A HA -0.196 4.124 4.320 0.000 0.000 0.216 207 A C 2.338 179.935 177.584 0.022 0.000 1.181 207 A CA 1.633 53.679 52.037 0.014 0.000 0.620 207 A CB -0.520 18.475 19.000 -0.008 0.000 0.819 207 A HN 0.481 nan 8.150 nan 0.000 0.442 208 R N -0.586 119.907 120.500 -0.010 0.000 2.092 208 R HA -0.019 4.321 4.340 0.000 0.000 0.231 208 R C 2.316 178.629 176.300 0.021 0.000 1.119 208 R CA 1.091 57.191 56.100 -0.001 0.000 0.970 208 R CB -0.374 29.914 30.300 -0.020 0.000 0.864 208 R HN 0.495 nan 8.270 nan 0.000 0.440 209 A N 0.675 123.512 122.820 0.029 0.000 2.066 209 A HA -0.075 4.245 4.320 0.000 0.000 0.218 209 A C 1.724 179.338 177.584 0.050 0.000 1.157 209 A CA 1.477 53.539 52.037 0.041 0.000 0.670 209 A CB -0.158 18.875 19.000 0.056 0.000 0.804 209 A HN 0.413 nan 8.150 nan 0.000 0.453 210 T N -2.686 111.916 114.554 0.080 0.000 3.182 210 T HA 0.179 4.529 4.350 0.000 0.000 0.277 210 T C 1.277 176.082 174.700 0.174 0.000 1.013 210 T CA 0.154 62.338 62.100 0.139 0.000 0.900 210 T CB -0.158 68.830 68.868 0.200 0.000 1.098 210 T HN 0.650 nan 8.240 nan 0.000 0.543 211 R N 1.206 121.764 120.500 0.097 0.000 2.193 211 R HA -0.011 4.329 4.340 0.000 0.000 0.229 211 R C 0.459 176.795 176.300 0.060 0.000 1.110 211 R CA 1.336 57.475 56.100 0.064 0.000 0.988 211 R CB -0.490 29.830 30.300 0.032 0.000 0.871 211 R HN 0.209 nan 8.270 nan 0.000 0.458 212 D N 0.906 121.347 120.400 0.068 0.000 2.395 212 D HA 0.215 4.855 4.640 0.000 0.000 0.226 212 D C -0.076 176.272 176.300 0.079 0.000 1.146 212 D CA 0.178 54.212 54.000 0.057 0.000 0.830 212 D CB 0.322 41.147 40.800 0.041 0.000 0.958 212 D HN 0.232 nan 8.370 nan 0.000 0.501 213 L N 0.011 121.310 121.223 0.126 0.000 2.323 213 L HA 0.410 4.750 4.340 0.000 0.000 0.265 213 L C -0.243 176.740 176.870 0.189 0.000 1.012 213 L CA -1.046 53.902 54.840 0.180 0.000 0.820 213 L CB 2.084 44.295 42.059 0.253 0.000 1.334 213 L HN -0.297 nan 8.230 nan 0.000 0.427 214 D N 1.273 121.786 120.400 0.187 0.000 2.460 214 D HA 0.453 5.093 4.640 0.000 0.000 0.232 214 D C -1.331 175.106 176.300 0.228 0.000 1.079 214 D CA -0.037 54.039 54.000 0.127 0.000 0.864 214 D CB 0.449 41.296 40.800 0.078 0.000 1.048 214 D HN 0.357 nan 8.370 nan 0.000 0.523 215 Y N 0.823 121.155 120.300 0.052 0.000 2.670 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 215 Y C -1.282 174.653 175.900 0.057 0.000 1.185 215 Y CA -1.488 56.650 58.100 0.063 0.000 1.053 215 Y CB 0.781 39.288 38.460 0.079 0.000 1.298 215 Y HN 0.045 nan 8.280 nan 0.000 0.459 216 I N 3.189 123.804 120.570 0.075 0.000 2.312 216 I HA 0.196 4.366 4.170 0.000 0.000 0.291 216 I C -0.767 175.390 176.117 0.066 0.000 1.031 216 I CA -0.567 60.723 61.300 -0.016 0.000 1.293 216 I CB 1.220 39.237 38.000 0.028 0.000 1.403 216 I HN 0.488 nan 8.210 nan 0.000 0.484 217 L N 7.998 129.182 121.223 -0.064 0.000 2.342 217 L HA 0.272 4.612 4.340 0.000 0.000 0.285 217 L C 0.085 177.029 176.870 0.122 0.000 1.095 217 L CA 0.345 55.257 54.840 0.119 0.000 0.843 217 L CB 0.266 42.352 42.059 0.046 0.000 1.201 217 L HN 0.560 nan 8.230 nan 0.000 0.445 218 E N 3.551 123.839 120.200 0.146 0.000 2.156 218 E HA 0.202 4.552 4.350 0.000 0.000 0.279 218 E C -0.343 176.283 176.600 0.043 0.000 0.965 218 E CA -0.795 55.649 56.400 0.073 0.000 0.789 218 E CB 0.884 30.611 29.700 0.046 0.000 1.098 218 E HN 0.556 nan 8.360 nan 0.000 0.397 219 Q N 4.305 124.127 119.800 0.037 0.000 2.417 219 Q HA -0.172 4.168 4.340 0.000 0.000 0.368 219 Q C -1.900 174.095 176.000 -0.009 0.000 1.359 219 Q CA 0.613 56.425 55.803 0.015 0.000 1.122 219 Q CB -0.169 28.560 28.738 -0.015 0.000 1.295 219 Q HN 0.506 nan 8.270 nan 0.000 0.337 220 P HA -0.112 nan 4.420 nan 0.000 0.217 220 P C 0.040 177.423 177.300 0.139 0.000 1.150 220 P CA 1.125 64.346 63.100 0.201 0.000 0.832 220 P CB 0.300 32.250 31.700 0.416 0.000 0.787 221 C N -1.876 117.482 119.300 0.096 0.000 3.028 221 C HA 0.422 4.882 4.460 0.000 0.000 0.338 221 C C 2.166 177.170 174.990 0.023 0.000 1.366 221 C CA -0.803 58.258 59.018 0.073 0.000 1.610 221 C CB 1.805 29.596 27.740 0.086 0.000 2.063 221 C HN 0.103 nan 8.230 nan 0.000 0.463 222 R N 0.906 121.418 120.500 0.020 0.000 2.061 222 R HA -0.039 4.301 4.340 0.000 0.000 0.230 222 R C 1.011 177.324 176.300 0.022 0.000 1.140 222 R CA 1.718 57.822 56.100 0.005 0.000 0.940 222 R CB -0.461 29.843 30.300 0.006 0.000 0.839 222 R HN 0.914 nan 8.270 nan 0.000 0.429 223 S N -1.262 114.461 115.700 0.038 0.000 2.632 223 S HA 0.021 4.491 4.470 0.000 0.000 0.271 223 S C 0.723 175.381 174.600 0.097 0.000 1.260 223 S CA -0.750 57.491 58.200 0.070 0.000 1.010 223 S CB 0.868 64.106 63.200 0.063 0.000 0.965 223 S HN 0.339 nan 8.310 nan 0.000 0.534 224 Y N 1.693 122.001 120.300 0.013 0.000 2.151 224 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 224 Y C 2.050 177.961 175.900 0.018 0.000 1.166 224 Y CA 2.436 60.546 58.100 0.017 0.000 1.163 224 Y CB -0.609 37.863 38.460 0.020 0.000 0.974 224 Y HN 0.834 nan 8.280 nan 0.000 0.511 225 E N 0.289 120.491 120.200 0.003 0.000 2.051 225 E HA -0.199 4.151 4.350 0.000 0.000 0.192 225 E C 2.165 178.702 176.600 -0.105 0.000 0.991 225 E CA 1.782 58.136 56.400 -0.077 0.000 0.799 225 E CB -0.257 29.459 29.700 0.028 0.000 0.748 225 E HN 0.599 nan 8.360 nan 0.000 0.449 226 E N -0.368 119.803 120.200 -0.047 0.000 2.058 226 E HA -0.208 4.142 4.350 0.000 0.000 0.194 226 E C 2.073 178.642 176.600 -0.051 0.000 0.997 226 E CA 1.356 57.736 56.400 -0.032 0.000 0.801 226 E CB -0.150 29.553 29.700 0.005 0.000 0.746 226 E HN 0.305 nan 8.360 nan 0.000 0.450 227 C N 0.954 120.210 119.300 -0.074 0.000 2.425 227 C HA -0.097 4.363 4.460 0.000 0.000 0.277 227 C C 2.545 177.445 174.990 -0.150 0.000 1.280 227 C CA 0.313 59.284 59.018 -0.078 0.000 1.744 227 C CB -0.659 27.042 27.740 -0.064 0.000 1.989 227 C HN 0.447 nan 8.230 nan 0.000 0.491 228 Q N 0.534 120.165 119.800 -0.283 0.000 2.124 228 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 228 Q C 2.083 178.001 176.000 -0.137 0.000 0.977 228 Q CA 1.352 56.997 55.803 -0.263 0.000 0.850 228 Q CB -0.665 27.845 28.738 -0.380 0.000 0.901 228 Q HN 0.790 nan 8.270 nan 0.000 0.429 229 Q N 0.209 119.945 119.800 -0.107 0.000 2.124 229 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 229 Q C 1.991 177.958 176.000 -0.055 0.000 0.977 229 Q CA 1.289 57.051 55.803 -0.068 0.000 0.850 229 Q CB 0.239 28.945 28.738 -0.054 0.000 0.901 229 Q HN 0.191 nan 8.270 nan 0.000 0.429 230 V N 0.757 120.643 119.914 -0.046 0.000 2.307 230 V HA -0.255 3.865 4.120 0.000 0.000 0.245 230 V C 2.428 178.503 176.094 -0.032 0.000 1.045 230 V CA 2.148 64.431 62.300 -0.028 0.000 1.024 230 V CB -0.729 31.102 31.823 0.013 0.000 0.651 230 V HN 0.396 nan 8.190 nan 0.000 0.449 231 R N 0.161 120.635 120.500 -0.043 0.000 2.159 231 R HA -0.206 4.134 4.340 0.000 0.000 0.237 231 R C 2.472 178.748 176.300 -0.041 0.000 1.131 231 R CA 1.549 57.623 56.100 -0.044 0.000 0.982 231 R CB -0.315 29.948 30.300 -0.062 0.000 0.868 231 R HN 0.422 nan 8.270 nan 0.000 0.453 232 R N -0.154 120.319 120.500 -0.045 0.000 2.127 232 R HA -0.111 4.229 4.340 0.000 0.000 0.238 232 R C 1.531 177.811 176.300 -0.033 0.000 1.134 232 R CA 1.727 57.804 56.100 -0.038 0.000 0.975 232 R CB 0.141 30.418 30.300 -0.040 0.000 0.865 232 R HN 0.187 nan 8.270 nan 0.000 0.447 233 V N -0.098 119.796 119.914 -0.034 0.000 3.085 233 V HA 0.224 4.344 4.120 0.000 0.000 0.245 233 V C 0.649 176.727 176.094 -0.027 0.000 1.114 233 V CA 0.673 62.954 62.300 -0.032 0.000 1.108 233 V CB 0.486 32.286 31.823 -0.039 0.000 0.798 233 V HN 0.308 nan 8.190 nan 0.000 0.471 234 A N 0.448 123.251 122.820 -0.028 0.000 2.302 234 A HA 0.305 4.625 4.320 0.000 0.000 0.295 234 A C 0.511 178.073 177.584 -0.037 0.000 1.235 234 A CA -0.178 51.843 52.037 -0.027 0.000 0.876 234 A CB -0.000 18.989 19.000 -0.017 0.000 1.133 234 A HN 0.293 nan 8.150 nan 0.000 0.533 235 D N 1.399 121.775 120.400 -0.040 0.000 2.349 235 D HA 0.039 4.679 4.640 0.000 0.000 0.215 235 D C 0.364 176.621 176.300 -0.072 0.000 1.016 235 D CA 0.754 54.727 54.000 -0.044 0.000 0.870 235 D CB 0.143 40.924 40.800 -0.032 0.000 0.917 235 D HN 0.662 nan 8.370 nan 0.000 0.524 236 Q N 1.119 120.848 119.800 -0.117 0.000 2.349 236 Q HA 0.151 4.491 4.340 0.000 0.000 0.287 236 Q C -2.269 173.644 176.000 -0.145 0.000 1.044 236 Q CA -0.829 54.850 55.803 -0.207 0.000 0.918 236 Q CB 0.138 28.624 28.738 -0.421 0.000 1.242 236 Q HN -0.005 nan 8.270 nan 0.000 0.405 237 P HA -0.082 nan 4.420 nan 0.000 0.261 237 P C -1.029 176.229 177.300 -0.069 0.000 1.183 237 P CA 0.431 63.485 63.100 -0.077 0.000 0.761 237 P CB 0.373 32.036 31.700 -0.062 0.000 0.785 238 M N 3.841 123.422 119.600 -0.031 0.000 2.180 238 M HA 0.273 4.753 4.480 0.000 0.000 0.350 238 M C -0.078 176.231 176.300 0.015 0.000 1.125 238 M CA -0.443 54.854 55.300 -0.005 0.000 1.031 238 M CB 0.804 33.407 32.600 0.004 0.000 1.623 238 M HN 0.050 nan 8.290 nan 0.000 0.451 239 K N 5.615 126.030 120.400 0.024 0.000 2.185 239 K HA 0.554 4.874 4.320 0.000 0.000 0.269 239 K C -1.714 174.914 176.600 0.047 0.000 0.987 239 K CA -0.537 55.768 56.287 0.030 0.000 0.865 239 K CB 0.926 33.434 32.500 0.014 0.000 1.090 239 K HN 0.776 nan 8.250 nan 0.000 0.450 240 L N 3.640 124.900 121.223 0.062 0.000 2.325 240 L HA 0.319 4.659 4.340 0.000 0.000 0.278 240 L C 0.224 177.135 176.870 0.068 0.000 1.023 240 L CA -0.423 54.464 54.840 0.079 0.000 0.811 240 L CB 1.547 43.682 42.059 0.127 0.000 1.249 240 L HN 0.863 nan 8.230 nan 0.000 0.431 241 D N 0.287 120.722 120.400 0.059 0.000 3.000 241 D HA -0.011 4.629 4.640 0.000 0.000 0.190 241 D C 1.335 177.666 176.300 0.051 0.000 1.503 241 D CA 0.245 54.281 54.000 0.061 0.000 1.496 241 D CB 0.319 41.154 40.800 0.059 0.000 1.163 241 D HN 0.495 nan 8.370 nan 0.000 0.231 242 E N 0.057 120.258 120.200 0.001 0.000 2.153 242 E HA -0.095 4.255 4.350 0.000 0.000 0.194 242 E C 2.224 178.821 176.600 -0.004 0.000 0.988 242 E CA 1.467 57.844 56.400 -0.038 0.000 0.811 242 E CB -0.249 29.332 29.700 -0.199 0.000 0.746 242 E HN 0.524 nan 8.360 nan 0.000 0.466 243 C N -0.944 118.368 119.300 0.020 0.000 2.481 243 C HA 0.137 4.597 4.460 0.000 0.000 0.275 243 C C 1.250 176.260 174.990 0.034 0.000 1.419 243 C CA -0.768 58.274 59.018 0.041 0.000 1.773 243 C CB -0.881 26.915 27.740 0.094 0.000 1.862 243 C HN -0.052 nan 8.230 nan 0.000 0.530 244 V N 3.727 123.667 119.914 0.043 0.000 2.266 244 V HA 0.102 4.222 4.120 0.000 0.000 0.240 244 V C 1.629 177.744 176.094 0.036 0.000 1.225 244 V CA 1.458 63.781 62.300 0.038 0.000 1.237 244 V CB -1.184 30.676 31.823 0.061 0.000 1.343 244 V HN 0.791 nan 8.190 nan 0.000 0.496 245 T N -0.407 114.159 114.554 0.018 0.000 3.060 245 T HA 0.525 4.875 4.350 0.000 0.000 0.249 245 T C 0.825 175.529 174.700 0.007 0.000 1.079 245 T CA 0.444 62.552 62.100 0.014 0.000 1.013 245 T CB 0.735 69.605 68.868 0.003 0.000 0.975 245 T HN 0.909 nan 8.240 nan 0.000 0.518 246 G N 0.531 109.336 108.800 0.008 0.000 2.325 246 G HA2 0.376 4.336 3.960 0.000 0.000 0.295 246 G HA3 0.376 4.336 3.960 0.000 0.000 0.295 246 G C -0.391 174.497 174.900 -0.019 0.000 1.274 246 G CA -0.263 44.836 45.100 -0.001 0.000 0.857 246 G HN 0.091 nan 8.290 nan 0.000 0.499 247 L N 0.041 121.232 121.223 -0.053 0.000 2.156 247 L HA 0.150 4.490 4.340 0.000 0.000 0.208 247 L C 2.255 179.013 176.870 -0.187 0.000 1.095 247 L CA 2.457 57.198 54.840 -0.165 0.000 0.770 247 L CB -0.672 41.265 42.059 -0.203 0.000 0.914 247 L HN 0.791 nan 8.230 nan 0.000 0.439 248 H N -1.095 117.874 119.070 -0.168 0.000 2.353 248 H HA -0.207 4.349 4.556 0.000 0.000 0.300 248 H C 2.049 177.287 175.328 -0.149 0.000 1.090 248 H CA 2.221 58.179 56.048 -0.150 0.000 1.327 248 H CB 0.213 29.910 29.762 -0.109 0.000 1.383 248 H HN 0.356 nan 8.280 nan 0.000 0.508 249 M N 0.758 120.322 119.600 -0.061 0.000 2.200 249 M HA 0.034 4.514 4.480 0.000 0.000 0.265 249 M C 2.513 178.715 176.300 -0.164 0.000 1.066 249 M CA 1.590 56.798 55.300 -0.153 0.000 1.127 249 M CB -0.631 31.913 32.600 -0.093 0.000 1.379 249 M HN 0.268 nan 8.290 nan 0.000 0.420 250 A N -0.305 122.465 122.820 -0.082 0.000 1.908 250 A HA -0.254 4.066 4.320 0.000 0.000 0.218 250 A C 2.077 179.737 177.584 0.126 0.000 1.181 250 A CA 2.051 54.116 52.037 0.048 0.000 0.627 250 A CB -0.830 18.234 19.000 0.107 0.000 0.818 250 A HN 0.696 nan 8.150 nan 0.000 0.445 251 Q N -0.873 118.862 119.800 -0.110 0.000 2.050 251 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 251 Q C 2.438 178.405 176.000 -0.056 0.000 0.980 251 Q CA 1.548 57.312 55.803 -0.064 0.000 0.840 251 Q CB -0.206 28.371 28.738 -0.269 0.000 0.898 251 Q HN 0.591 nan 8.270 nan 0.000 0.424 252 R N 0.222 120.600 120.500 -0.203 0.000 2.081 252 R HA -0.122 4.218 4.340 0.000 0.000 0.235 252 R C 2.268 178.490 176.300 -0.130 0.000 1.131 252 R CA 1.229 57.200 56.100 -0.215 0.000 0.960 252 R CB -0.341 29.731 30.300 -0.380 0.000 0.856 252 R HN 0.311 nan 8.270 nan 0.000 0.436 253 I N 0.124 120.611 120.570 -0.137 0.000 2.252 253 I HA -0.246 3.924 4.170 0.000 0.000 0.245 253 I C 2.308 178.467 176.117 0.070 0.000 1.102 253 I CA 1.056 62.361 61.300 0.009 0.000 1.385 253 I CB -0.212 37.804 38.000 0.025 0.000 1.064 253 I HN -0.038 nan 8.210 nan 0.000 0.414 254 V N 1.017 120.973 119.914 0.071 0.000 2.343 254 V HA -0.283 3.837 4.120 0.000 0.000 0.247 254 V C 2.729 178.847 176.094 0.041 0.000 1.051 254 V CA 1.952 64.281 62.300 0.048 0.000 1.036 254 V CB -0.979 30.871 31.823 0.045 0.000 0.654 254 V HN 0.493 nan 8.190 nan 0.000 0.451 255 A N -0.091 122.759 122.820 0.049 0.000 1.940 255 A HA -0.255 4.065 4.320 0.000 0.000 0.219 255 A C 1.864 179.473 177.584 0.043 0.000 1.176 255 A CA 2.152 54.211 52.037 0.036 0.000 0.631 255 A CB -0.508 18.503 19.000 0.020 0.000 0.814 255 A HN 0.566 nan 8.150 nan 0.000 0.446 256 D N -1.053 119.389 120.400 0.069 0.000 2.349 256 D HA 0.032 4.672 4.640 0.000 0.000 0.215 256 D C -0.006 176.335 176.300 0.069 0.000 1.016 256 D CA 0.118 54.171 54.000 0.088 0.000 0.870 256 D CB -0.064 40.841 40.800 0.174 0.000 0.917 256 D HN 0.108 nan 8.370 nan 0.000 0.524 257 R N 0.228 120.761 120.500 0.056 0.000 3.158 257 R HA -0.148 4.192 4.340 0.000 0.000 0.244 257 R C 1.023 177.358 176.300 0.059 0.000 0.900 257 R CA 0.648 56.773 56.100 0.041 0.000 0.618 257 R CB -2.718 27.594 30.300 0.020 0.000 1.061 257 R HN 0.294 nan 8.270 nan 0.000 0.471 258 G N -1.180 107.683 108.800 0.105 0.000 3.088 258 G HA2 0.435 4.395 3.960 0.000 0.000 0.217 258 G HA3 0.435 4.395 3.960 0.000 0.000 0.217 258 G C 0.271 175.233 174.900 0.103 0.000 1.159 258 G CA 0.668 45.848 45.100 0.134 0.000 0.760 258 G HN 0.695 nan 8.290 nan 0.000 0.550 259 A N -0.707 122.162 122.820 0.081 0.000 2.610 259 A HA 0.698 5.018 4.320 0.000 0.000 0.291 259 A C -0.065 177.541 177.584 0.037 0.000 1.086 259 A CA -0.417 51.655 52.037 0.059 0.000 0.677 259 A CB 0.932 19.983 19.000 0.084 0.000 1.278 259 A HN -0.065 nan 8.150 nan 0.000 0.414 260 E N -0.233 119.983 120.200 0.025 0.000 2.307 260 E HA 0.330 4.680 4.350 0.000 0.000 0.195 260 E C -0.213 176.404 176.600 0.028 0.000 0.975 260 E CA 0.925 57.337 56.400 0.020 0.000 0.878 260 E CB 0.330 30.034 29.700 0.005 0.000 0.845 260 E HN 0.578 nan 8.360 nan 0.000 0.488 261 I N -0.180 120.407 120.570 0.028 0.000 2.619 261 I HA 0.315 4.485 4.170 0.000 0.000 0.292 261 I C -0.975 175.166 176.117 0.040 0.000 1.100 261 I CA -0.926 60.392 61.300 0.030 0.000 1.043 261 I CB 2.257 40.266 38.000 0.015 0.000 1.239 261 I HN -0.154 nan 8.210 nan 0.000 0.420 262 C N 4.454 123.780 119.300 0.043 0.000 2.298 262 C HA 0.392 4.852 4.460 0.000 0.000 0.323 262 C C 0.384 175.410 174.990 0.060 0.000 1.284 262 C CA -0.701 58.352 59.018 0.057 0.000 1.577 262 C CB 0.832 28.610 27.740 0.063 0.000 2.249 262 C HN 0.862 nan 8.230 nan 0.000 0.497 263 C N 5.712 125.053 119.300 0.068 0.000 2.435 263 C HA 0.591 5.051 4.460 0.000 0.000 0.375 263 C C -0.105 174.956 174.990 0.119 0.000 1.281 263 C CA -0.288 58.780 59.018 0.084 0.000 1.963 263 C CB -1.208 26.579 27.740 0.079 0.000 2.490 263 C HN 0.821 nan 8.230 nan 0.000 0.557 264 L N 7.175 128.495 121.223 0.160 0.000 2.337 264 L HA 0.407 4.747 4.340 0.000 0.000 0.269 264 L C 0.006 177.032 176.870 0.259 0.000 1.018 264 L CA -0.104 54.875 54.840 0.231 0.000 0.876 264 L CB 0.353 42.620 42.059 0.348 0.000 1.236 264 L HN 0.624 nan 8.230 nan 0.000 0.436 265 K N 2.921 123.423 120.400 0.170 0.000 2.248 265 K HA 0.343 4.663 4.320 0.000 0.000 0.281 265 K C 1.014 177.653 176.600 0.064 0.000 1.054 265 K CA -0.412 55.956 56.287 0.136 0.000 0.903 265 K CB 2.291 34.873 32.500 0.136 0.000 1.077 265 K HN 0.503 nan 8.250 nan 0.000 0.474 266 I N 1.315 121.883 120.570 -0.004 0.000 2.151 266 I HA -0.377 3.793 4.170 0.000 0.000 0.243 266 I C 1.817 177.901 176.117 -0.055 0.000 1.080 266 I CA 1.595 62.812 61.300 -0.138 0.000 1.339 266 I CB -0.063 37.821 38.000 -0.193 0.000 1.039 266 I HN 0.590 nan 8.210 nan 0.000 0.409 267 S N 0.173 115.894 115.700 0.036 0.000 2.436 267 S HA -0.111 4.359 4.470 0.000 0.000 0.228 267 S C 1.716 176.326 174.600 0.016 0.000 1.014 267 S CA 0.917 59.142 58.200 0.041 0.000 0.950 267 S CB -0.334 62.991 63.200 0.208 0.000 0.784 267 S HN 0.418 nan 8.310 nan 0.000 0.504 268 N N 1.513 120.249 118.700 0.060 0.000 2.331 268 N HA 0.079 4.819 4.740 0.000 0.000 0.180 268 N C 1.226 176.750 175.510 0.023 0.000 1.019 268 N CA 0.769 53.852 53.050 0.056 0.000 0.881 268 N CB -0.269 38.273 38.487 0.091 0.000 0.972 268 N HN 0.344 nan 8.380 nan 0.000 0.435 269 L N -1.556 119.670 121.223 0.005 0.000 2.509 269 L HA 0.279 4.619 4.340 0.000 0.000 0.222 269 L C 1.113 177.961 176.870 -0.036 0.000 1.123 269 L CA 0.468 55.302 54.840 -0.011 0.000 0.856 269 L CB 0.020 42.071 42.059 -0.013 0.000 0.985 269 L HN 0.281 nan 8.230 nan 0.000 0.456 270 G N -0.450 108.319 108.800 -0.052 0.000 2.131 270 G HA2 0.064 4.024 3.960 0.000 0.000 0.201 270 G HA3 0.064 4.024 3.960 0.000 0.000 0.201 270 G C 0.431 175.287 174.900 -0.074 0.000 1.000 270 G CA -0.200 44.853 45.100 -0.079 0.000 0.680 270 G HN 0.806 nan 8.290 nan 0.000 0.514 271 G N -2.068 106.688 108.800 -0.072 0.000 2.381 271 G HA2 0.270 4.230 3.960 0.000 0.000 0.672 271 G HA3 0.270 4.230 3.960 0.000 0.000 0.672 271 G C 0.374 175.208 174.900 -0.109 0.000 1.324 271 G CA -0.071 44.996 45.100 -0.055 0.000 0.975 271 G HN 1.357 nan 8.290 nan 0.000 0.593 272 L N 0.737 121.888 121.223 -0.120 0.000 2.093 272 L HA 0.097 4.437 4.340 0.000 0.000 0.208 272 L C 2.887 179.649 176.870 -0.180 0.000 1.085 272 L CA 3.179 57.836 54.840 -0.306 0.000 0.755 272 L CB -0.581 41.211 42.059 -0.444 0.000 0.904 272 L HN 0.685 nan 8.230 nan 0.000 0.435 273 S N -0.531 115.258 115.700 0.147 0.000 2.356 273 S HA -0.201 4.269 4.470 0.000 0.000 0.223 273 S C 1.940 176.614 174.600 0.124 0.000 1.032 273 S CA 1.531 59.910 58.200 0.299 0.000 1.005 273 S CB -0.231 63.203 63.200 0.391 0.000 0.867 273 S HN 0.431 nan 8.310 nan 0.000 0.449 274 K N 1.126 121.560 120.400 0.057 0.000 2.103 274 K HA 0.118 4.438 4.320 0.000 0.000 0.204 274 K C 2.423 179.022 176.600 -0.000 0.000 1.052 274 K CA 0.893 57.195 56.287 0.025 0.000 0.945 274 K CB -0.276 32.226 32.500 0.003 0.000 0.722 274 K HN 0.311 nan 8.250 nan 0.000 0.443 275 A N 2.007 124.771 122.820 -0.093 0.000 1.877 275 A HA -0.203 4.117 4.320 0.000 0.000 0.216 275 A C 2.119 179.729 177.584 0.044 0.000 1.186 275 A CA 1.359 53.299 52.037 -0.161 0.000 0.620 275 A CB -0.508 18.115 19.000 -0.629 0.000 0.822 275 A HN 0.168 nan 8.150 nan 0.000 0.443 276 R N 0.029 120.540 120.500 0.017 0.000 2.103 276 R HA -0.158 4.182 4.340 0.000 0.000 0.242 276 R C 2.190 178.608 176.300 0.197 0.000 1.142 276 R CA 1.917 58.141 56.100 0.206 0.000 0.960 276 R CB -0.383 29.959 30.300 0.070 0.000 0.858 276 R HN 0.580 nan 8.270 nan 0.000 0.439 277 R N -0.819 119.766 120.500 0.142 0.000 2.115 277 R HA -0.012 4.328 4.340 0.000 0.000 0.226 277 R C 2.207 178.600 176.300 0.156 0.000 1.100 277 R CA 1.635 57.816 56.100 0.134 0.000 0.980 277 R CB -0.173 30.185 30.300 0.097 0.000 0.875 277 R HN 0.265 nan 8.270 nan 0.000 0.445 278 T N 0.795 115.439 114.554 0.149 0.000 2.857 278 T HA -0.090 4.260 4.350 0.000 0.000 0.266 278 T C 1.755 176.590 174.700 0.225 0.000 1.048 278 T CA 0.862 63.068 62.100 0.176 0.000 1.139 278 T CB -0.068 68.875 68.868 0.125 0.000 0.874 278 T HN 0.272 nan 8.240 nan 0.000 0.455 279 R N 1.229 121.869 120.500 0.235 0.000 2.082 279 R HA -0.159 4.181 4.340 0.000 0.000 0.234 279 R C 1.784 178.140 176.300 0.094 0.000 1.136 279 R CA 2.090 58.289 56.100 0.165 0.000 0.935 279 R CB -0.377 30.036 30.300 0.188 0.000 0.842 279 R HN 0.207 nan 8.270 nan 0.000 0.430 280 D N -0.183 120.291 120.400 0.125 0.000 2.144 280 D HA -0.175 4.465 4.640 0.000 0.000 0.199 280 D C 1.542 177.889 176.300 0.078 0.000 0.984 280 D CA 1.092 55.143 54.000 0.085 0.000 0.834 280 D CB -0.325 40.541 40.800 0.111 0.000 0.955 280 D HN 0.261 nan 8.370 nan 0.000 0.465 281 F N 0.962 120.910 119.950 -0.004 0.000 2.113 281 F HA -0.081 4.446 4.527 0.000 0.000 0.297 281 F C 1.998 177.763 175.800 -0.059 0.000 1.103 281 F CA 1.097 59.083 58.000 -0.024 0.000 1.248 281 F CB -0.249 38.745 39.000 -0.010 0.000 0.999 281 F HN -0.114 nan 8.300 nan 0.000 0.475 282 L N -0.382 120.779 121.223 -0.103 0.000 2.093 282 L HA -0.184 4.156 4.340 0.000 0.000 0.208 282 L C 2.376 179.037 176.870 -0.348 0.000 1.085 282 L CA 0.892 55.587 54.840 -0.242 0.000 0.755 282 L CB -0.603 41.431 42.059 -0.042 0.000 0.904 282 L HN 0.158 nan 8.230 nan 0.000 0.435 283 I N -0.016 120.378 120.570 -0.293 0.000 2.286 283 I HA -0.286 3.884 4.170 0.000 0.000 0.248 283 I C 1.996 177.826 176.117 -0.478 0.000 1.115 283 I CA 1.458 62.493 61.300 -0.441 0.000 1.392 283 I CB -0.356 37.505 38.000 -0.233 0.000 1.065 283 I HN 0.203 nan 8.210 nan 0.000 0.418 284 D N 0.172 120.376 120.400 -0.326 0.000 2.219 284 D HA -0.092 4.548 4.640 0.000 0.000 0.205 284 D C 1.401 177.501 176.300 -0.332 0.000 0.970 284 D CA 0.895 54.732 54.000 -0.272 0.000 0.851 284 D CB -0.317 40.373 40.800 -0.183 0.000 0.943 284 D HN 0.405 nan 8.370 nan 0.000 0.488 285 N N 0.586 119.013 118.700 -0.454 0.000 2.268 285 N HA 0.060 4.800 4.740 0.000 0.000 0.204 285 N C -0.242 175.061 175.510 -0.345 0.000 1.124 285 N CA -0.027 52.781 53.050 -0.403 0.000 0.838 285 N CB 0.596 38.765 38.487 -0.530 0.000 0.994 285 N HN 0.123 nan 8.380 nan 0.000 0.489 286 R N -0.281 119.926 120.500 -0.488 0.000 3.525 286 R HA -0.183 4.157 4.340 0.000 0.000 0.276 286 R C -0.340 175.731 176.300 -0.382 0.000 1.116 286 R CA 0.293 56.015 56.100 -0.630 0.000 0.745 286 R CB -1.924 28.246 30.300 -0.216 0.000 1.185 286 R HN 0.162 nan 8.270 nan 0.000 0.454 287 M N 1.373 120.747 119.600 -0.378 0.000 2.113 287 M HA 0.353 4.833 4.480 0.000 0.000 0.352 287 M C -2.297 173.946 176.300 -0.095 0.000 1.170 287 M CA -2.341 52.864 55.300 -0.159 0.000 1.053 287 M CB 0.934 33.459 32.600 -0.126 0.000 1.601 287 M HN -0.226 nan 8.290 nan 0.000 0.459 288 P HA 0.125 nan 4.420 nan 0.000 0.265 288 P C -1.263 176.075 177.300 0.062 0.000 1.193 288 P CA -0.251 62.945 63.100 0.159 0.000 0.765 288 P CB 0.291 32.072 31.700 0.135 0.000 0.823 289 V N 1.414 121.360 119.914 0.052 0.000 3.001 289 V HA 0.687 4.807 4.120 0.000 0.000 0.314 289 V C -0.741 175.356 176.094 0.005 0.000 1.099 289 V CA -0.980 61.331 62.300 0.017 0.000 0.989 289 V CB 2.384 34.199 31.823 -0.013 0.000 1.040 289 V HN 0.141 nan 8.190 nan 0.000 0.434 290 V N 2.197 122.120 119.914 0.016 0.000 2.495 290 V HA 0.827 4.947 4.120 0.000 0.000 0.298 290 V C 0.466 176.585 176.094 0.041 0.000 1.031 290 V CA 0.044 62.359 62.300 0.025 0.000 0.871 290 V CB 1.524 33.370 31.823 0.038 0.000 0.988 290 V HN 1.386 nan 8.190 nan 0.000 0.432 291 A N 4.687 127.510 122.820 0.005 0.000 2.256 291 A HA 0.826 5.146 4.320 0.000 0.000 0.317 291 A C -0.198 177.500 177.584 0.190 0.000 1.318 291 A CA -0.313 51.733 52.037 0.015 0.000 0.894 291 A CB 0.504 19.305 19.000 -0.331 0.000 1.165 291 A HN 0.878 nan 8.150 nan 0.000 0.525 292 E N 0.680 121.060 120.200 0.300 0.000 2.421 292 E HA 0.456 4.806 4.350 0.000 0.000 0.265 292 E C -1.624 175.079 176.600 0.173 0.000 0.990 292 E CA -0.720 55.805 56.400 0.208 0.000 0.874 292 E CB 1.819 31.631 29.700 0.185 0.000 1.646 292 E HN 0.639 nan 8.360 nan 0.000 0.451 293 D N -1.323 119.137 120.400 0.101 0.000 2.652 293 D HA 0.223 4.863 4.640 0.000 0.000 0.285 293 D C 0.583 176.913 176.300 0.050 0.000 1.173 293 D CA 0.036 54.083 54.000 0.077 0.000 0.981 293 D CB 1.613 42.447 40.800 0.056 0.000 1.440 293 D HN 0.345 nan 8.370 nan 0.000 0.485 294 S N -0.292 115.440 115.700 0.053 0.000 2.343 294 S HA -0.003 4.467 4.470 0.000 0.000 0.219 294 S C 0.928 175.527 174.600 -0.002 0.000 1.033 294 S CA 0.513 58.688 58.200 -0.042 0.000 1.014 294 S CB 0.396 63.589 63.200 -0.011 0.000 0.915 294 S HN 0.626 nan 8.310 nan 0.000 0.435 295 W N -0.365 120.754 121.300 -0.302 0.000 2.926 295 W HA 0.436 5.096 4.660 0.000 0.000 0.361 295 W C -0.703 175.677 176.519 -0.232 0.000 1.195 295 W CA -0.215 56.926 57.345 -0.340 0.000 1.177 295 W CB 0.912 30.115 29.460 -0.429 0.000 1.453 295 W HN 0.701 nan 8.180 nan 0.000 0.571 296 G N 0.408 108.936 108.800 -0.453 0.000 2.359 296 G HA2 0.369 4.329 3.960 0.000 0.000 0.303 296 G HA3 0.369 4.329 3.960 0.000 0.000 0.303 296 G C -0.556 174.193 174.900 -0.252 0.000 1.293 296 G CA -0.197 44.755 45.100 -0.247 0.000 0.964 296 G HN 0.981 nan 8.290 nan 0.000 0.531 297 G N -1.116 107.598 108.800 -0.143 0.000 2.504 297 G HA2 0.488 4.448 3.960 0.000 0.000 0.257 297 G HA3 0.488 4.448 3.960 0.000 0.000 0.257 297 G C 0.799 175.645 174.900 -0.091 0.000 1.451 297 G CA 0.816 45.848 45.100 -0.113 0.000 1.059 297 G HN 0.734 nan 8.290 nan 0.000 0.550 298 E N -0.779 119.379 120.200 -0.071 0.000 2.153 298 E HA -0.064 4.286 4.350 0.000 0.000 0.194 298 E C 2.404 178.985 176.600 -0.033 0.000 0.988 298 E CA 0.669 57.040 56.400 -0.049 0.000 0.811 298 E CB -0.102 29.571 29.700 -0.045 0.000 0.746 298 E HN 0.470 nan 8.360 nan 0.000 0.466 299 I N 0.571 121.113 120.570 -0.046 0.000 2.202 299 I HA -0.251 3.919 4.170 0.000 0.000 0.242 299 I C 2.346 178.457 176.117 -0.010 0.000 1.091 299 I CA 1.042 62.323 61.300 -0.032 0.000 1.368 299 I CB -0.391 37.573 38.000 -0.061 0.000 1.058 299 I HN 0.111 nan 8.210 nan 0.000 0.410 300 A N 0.333 123.139 122.820 -0.024 0.000 1.902 300 A HA -0.177 4.143 4.320 0.000 0.000 0.217 300 A C 2.471 180.054 177.584 -0.001 0.000 1.181 300 A CA 2.130 54.161 52.037 -0.010 0.000 0.623 300 A CB -0.686 18.296 19.000 -0.031 0.000 0.818 300 A HN 0.396 nan 8.150 nan 0.000 0.443 301 S N -0.018 115.670 115.700 -0.019 0.000 2.423 301 S HA 0.036 4.506 4.470 0.000 0.000 0.231 301 S C 2.220 176.838 174.600 0.031 0.000 1.014 301 S CA 0.943 59.138 58.200 -0.008 0.000 0.965 301 S CB -0.380 62.800 63.200 -0.032 0.000 0.785 301 S HN 0.780 nan 8.310 nan 0.000 0.495 302 A N 1.892 124.747 122.820 0.058 0.000 1.877 302 A HA 0.082 4.402 4.320 0.000 0.000 0.216 302 A C 2.392 180.132 177.584 0.259 0.000 1.186 302 A CA 1.703 53.825 52.037 0.143 0.000 0.620 302 A CB -1.173 17.920 19.000 0.156 0.000 0.822 302 A HN 0.519 nan 8.150 nan 0.000 0.443 303 A N -0.641 122.278 122.820 0.165 0.000 1.933 303 A HA 0.011 4.331 4.320 0.000 0.000 0.218 303 A C 2.226 179.899 177.584 0.148 0.000 1.175 303 A CA 1.746 53.865 52.037 0.136 0.000 0.628 303 A CB -0.942 18.072 19.000 0.024 0.000 0.814 303 A HN 0.393 nan 8.150 nan 0.000 0.444 304 V N -0.148 119.838 119.914 0.119 0.000 2.332 304 V HA -0.278 3.842 4.120 0.000 0.000 0.248 304 V C 3.040 179.222 176.094 0.147 0.000 1.055 304 V CA 2.049 64.445 62.300 0.159 0.000 1.038 304 V CB -1.176 30.703 31.823 0.094 0.000 0.651 304 V HN 0.619 nan 8.190 nan 0.000 0.450 305 A N -0.968 121.886 122.820 0.056 0.000 1.930 305 A HA -0.225 4.095 4.320 0.000 0.000 0.217 305 A C 1.954 179.488 177.584 -0.084 0.000 1.175 305 A CA 1.916 53.917 52.037 -0.061 0.000 0.627 305 A CB -0.729 18.184 19.000 -0.145 0.000 0.815 305 A HN 0.716 nan 8.150 nan 0.000 0.443 306 H N -2.713 116.444 119.070 0.144 0.000 2.428 306 H HA 0.023 4.579 4.556 0.000 0.000 0.296 306 H C 1.690 177.133 175.328 0.192 0.000 1.062 306 H CA 1.496 57.665 56.048 0.201 0.000 1.350 306 H CB -0.125 29.744 29.762 0.178 0.000 1.403 306 H HN 0.529 nan 8.280 nan 0.000 0.533 307 F N 1.373 121.371 119.950 0.081 0.000 2.113 307 F HA -0.078 4.449 4.527 0.000 0.000 0.297 307 F C 2.403 178.209 175.800 0.009 0.000 1.103 307 F CA 1.081 59.088 58.000 0.012 0.000 1.248 307 F CB -0.771 38.223 39.000 -0.010 0.000 0.999 307 F HN 0.127 nan 8.300 nan 0.000 0.475 308 A N 0.246 123.037 122.820 -0.048 0.000 1.902 308 A HA -0.019 4.301 4.320 0.000 0.000 0.217 308 A C 2.404 179.899 177.584 -0.149 0.000 1.181 308 A CA 1.805 53.743 52.037 -0.165 0.000 0.623 308 A CB -1.513 17.423 19.000 -0.106 0.000 0.818 308 A HN 0.454 nan 8.150 nan 0.000 0.443 309 A N 0.104 122.863 122.820 -0.103 0.000 2.015 309 A HA 0.005 4.325 4.320 0.000 0.000 0.219 309 A C 2.170 179.711 177.584 -0.072 0.000 1.163 309 A CA 1.859 53.805 52.037 -0.151 0.000 0.646 309 A CB -0.638 18.220 19.000 -0.236 0.000 0.806 309 A HN 0.950 nan 8.150 nan 0.000 0.448 310 S N -1.034 114.683 115.700 0.028 0.000 2.597 310 S HA 0.162 4.632 4.470 0.000 0.000 0.224 310 S C 0.290 174.885 174.600 -0.010 0.000 0.955 310 S CA 0.044 58.286 58.200 0.070 0.000 0.933 310 S CB -0.351 62.948 63.200 0.164 0.000 0.788 310 S HN 0.263 nan 8.310 nan 0.000 0.488 311 T N 4.977 119.475 114.554 -0.093 0.000 2.799 311 T HA 0.430 4.780 4.350 0.000 0.000 0.286 311 T C -2.905 171.763 174.700 -0.054 0.000 0.973 311 T CA -1.590 60.442 62.100 -0.113 0.000 1.035 311 T CB 1.184 69.916 68.868 -0.227 0.000 0.932 311 T HN 0.047 nan 8.240 nan 0.000 0.469 312 P HA 0.036 nan 4.420 nan 0.000 0.261 312 P C 0.863 178.164 177.300 0.002 0.000 1.183 312 P CA 0.051 63.172 63.100 0.035 0.000 0.761 312 P CB 0.384 32.167 31.700 0.139 0.000 0.785 313 E N 3.559 123.730 120.200 -0.049 0.000 2.265 313 E HA -0.256 4.095 4.350 0.000 0.000 0.196 313 E C 1.032 177.563 176.600 -0.115 0.000 0.996 313 E CA 1.199 57.549 56.400 -0.084 0.000 0.832 313 E CB -0.376 29.267 29.700 -0.094 0.000 0.756 313 E HN 0.584 nan 8.360 nan 0.000 0.491 314 E N 0.073 120.176 120.200 -0.162 0.000 2.150 314 E HA -0.146 4.204 4.350 0.000 0.000 0.193 314 E C 1.023 177.318 176.600 -0.509 0.000 0.985 314 E CA 0.876 57.063 56.400 -0.356 0.000 0.814 314 E CB -0.257 29.159 29.700 -0.474 0.000 0.752 314 E HN 0.359 nan 8.360 nan 0.000 0.466 315 F N 0.384 120.299 119.950 -0.059 0.000 2.682 315 F HA 0.278 4.805 4.527 0.000 0.000 0.308 315 F C 0.316 176.073 175.800 -0.071 0.000 1.093 315 F CA -0.696 57.268 58.000 -0.060 0.000 1.244 315 F CB 0.729 39.693 39.000 -0.061 0.000 1.052 315 F HN -0.007 nan 8.300 nan 0.000 0.573 316 L N 1.418 122.666 121.223 0.041 0.000 2.268 316 L HA 0.305 4.645 4.340 0.000 0.000 0.289 316 L C 0.908 177.763 176.870 -0.026 0.000 1.064 316 L CA 0.012 54.843 54.840 -0.015 0.000 0.824 316 L CB -0.017 42.002 42.059 -0.066 0.000 1.202 316 L HN -0.024 nan 8.230 nan 0.000 0.433 317 I N 3.307 123.872 120.570 -0.009 0.000 2.133 317 I HA -0.067 4.103 4.170 0.000 0.000 0.238 317 I C 0.635 176.747 176.117 -0.009 0.000 1.074 317 I CA 1.017 62.309 61.300 -0.013 0.000 1.342 317 I CB -1.221 36.774 38.000 -0.009 0.000 1.053 317 I HN 0.880 nan 8.210 nan 0.000 0.404 318 N N -1.487 117.222 118.700 0.014 0.000 3.179 318 N HA 0.376 5.116 4.740 0.000 0.000 0.250 318 N C -0.740 174.833 175.510 0.103 0.000 1.507 318 N CA -0.655 52.437 53.050 0.070 0.000 0.883 318 N CB 1.973 40.554 38.487 0.157 0.000 1.435 318 N HN -0.030 nan 8.380 nan 0.000 0.532 319 S N -1.795 113.995 115.700 0.150 0.000 2.819 319 S HA 0.832 5.302 4.470 0.000 0.000 0.299 319 S C -1.688 172.996 174.600 0.140 0.000 1.192 319 S CA -0.334 57.955 58.200 0.149 0.000 0.847 319 S CB 1.249 64.472 63.200 0.037 0.000 1.224 319 S HN 0.889 nan 8.310 nan 0.000 0.537 320 T N 0.852 115.430 114.554 0.041 0.000 2.868 320 T HA 0.438 4.788 4.350 0.000 0.000 0.306 320 T C -2.276 172.430 174.700 0.010 0.000 1.224 320 T CA -0.575 61.491 62.100 -0.056 0.000 1.012 320 T CB 1.185 69.846 68.868 -0.345 0.000 1.221 320 T HN 0.695 nan 8.240 nan 0.000 0.499 321 D N 4.520 124.957 120.400 0.063 0.000 2.517 321 D HA 0.169 4.809 4.640 0.000 0.000 0.220 321 D C 1.536 177.894 176.300 0.096 0.000 1.158 321 D CA -0.391 53.635 54.000 0.043 0.000 0.992 321 D CB 0.135 40.943 40.800 0.013 0.000 1.058 321 D HN 0.444 nan 8.370 nan 0.000 0.516 322 L N 1.125 122.349 121.223 0.003 0.000 2.042 322 L HA -0.235 4.105 4.340 0.000 0.000 0.210 322 L C 2.625 179.412 176.870 -0.138 0.000 1.076 322 L CA 1.101 55.858 54.840 -0.139 0.000 0.749 322 L CB -0.535 41.353 42.059 -0.286 0.000 0.893 322 L HN 0.393 nan 8.230 nan 0.000 0.432 323 M N -0.942 118.595 119.600 -0.106 0.000 2.346 323 M HA -0.166 4.314 4.480 0.000 0.000 0.263 323 M C 0.975 177.221 176.300 -0.091 0.000 1.064 323 M CA 1.776 57.012 55.300 -0.106 0.000 1.083 323 M CB -1.237 31.319 32.600 -0.073 0.000 1.399 323 M HN 0.242 nan 8.290 nan 0.000 0.435 324 N N -0.117 118.533 118.700 -0.083 0.000 2.322 324 N HA 0.058 4.798 4.740 0.000 0.000 0.194 324 N C 0.513 175.876 175.510 -0.245 0.000 1.126 324 N CA 0.406 53.369 53.050 -0.145 0.000 0.845 324 N CB -0.175 38.221 38.487 -0.152 0.000 0.976 324 N HN 0.514 nan 8.380 nan 0.000 0.475 325 Y N 0.306 120.468 120.300 -0.230 0.000 2.500 325 Y HA 0.191 4.741 4.550 0.000 0.000 0.270 325 Y C 0.428 176.263 175.900 -0.109 0.000 1.134 325 Y CA -0.028 57.961 58.100 -0.184 0.000 1.293 325 Y CB 0.316 38.517 38.460 -0.431 0.000 1.063 325 Y HN -0.042 nan 8.280 nan 0.000 0.534 326 N N -0.906 117.786 118.700 -0.013 0.000 2.404 326 N HA 0.126 4.866 4.740 0.000 0.000 0.297 326 N C 1.000 176.501 175.510 -0.014 0.000 1.163 326 N CA 0.401 53.467 53.050 0.027 0.000 0.864 326 N CB 1.430 39.914 38.487 -0.006 0.000 1.247 326 N HN 0.036 nan 8.380 nan 0.000 0.510 327 T N -2.290 112.271 114.554 0.011 0.000 3.067 327 T HA 0.180 4.530 4.350 0.000 0.000 0.257 327 T C 0.680 175.379 174.700 -0.003 0.000 1.105 327 T CA 0.538 62.634 62.100 -0.006 0.000 1.104 327 T CB 0.445 69.315 68.868 0.005 0.000 0.925 327 T HN 0.325 nan 8.240 nan 0.000 0.498 328 R N 0.353 120.856 120.500 0.006 0.000 2.892 328 R HA 0.730 5.070 4.340 0.000 0.000 0.265 328 R C -0.906 175.383 176.300 -0.019 0.000 1.025 328 R CA -0.738 55.361 56.100 -0.001 0.000 0.982 328 R CB 1.996 32.305 30.300 0.014 0.000 1.185 328 R HN 0.059 nan 8.270 nan 0.000 0.484 329 S N -0.393 115.290 115.700 -0.028 0.000 2.578 329 S HA 0.231 4.701 4.470 0.000 0.000 0.301 329 S C 0.739 175.302 174.600 -0.062 0.000 1.091 329 S CA -0.685 57.486 58.200 -0.048 0.000 1.032 329 S CB 1.877 65.046 63.200 -0.051 0.000 1.064 329 S HN 0.794 nan 8.310 nan 0.000 0.508 330 T N -1.300 113.206 114.554 -0.081 0.000 2.990 330 T HA 0.394 4.744 4.350 0.000 0.000 0.249 330 T C 0.720 175.325 174.700 -0.158 0.000 1.039 330 T CA 0.166 62.200 62.100 -0.110 0.000 1.036 330 T CB 0.145 68.958 68.868 -0.092 0.000 0.994 330 T HN 0.670 nan 8.240 nan 0.000 0.489 331 G N 0.952 109.676 108.800 -0.126 0.000 2.605 331 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 331 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 331 G C -1.963 172.877 174.900 -0.101 0.000 1.304 331 G CA -0.756 44.263 45.100 -0.135 0.000 0.941 331 G HN 0.172 nan 8.290 nan 0.000 0.475 332 L N 1.253 122.418 121.223 -0.096 0.000 2.305 332 L HA 0.752 5.092 4.340 0.000 0.000 0.284 332 L C 1.031 177.883 176.870 -0.031 0.000 1.013 332 L CA 0.966 55.773 54.840 -0.056 0.000 0.819 332 L CB 0.471 42.501 42.059 -0.049 0.000 1.227 332 L HN 1.434 nan 8.230 nan 0.000 0.417 333 G N 2.783 111.573 108.800 -0.016 0.000 2.578 333 G HA2 0.347 4.307 3.960 0.000 0.000 0.232 333 G HA3 0.347 4.307 3.960 0.000 0.000 0.232 333 G C 0.298 175.201 174.900 0.006 0.000 1.176 333 G CA -0.211 44.891 45.100 0.003 0.000 0.968 333 G HN 1.734 nan 8.290 nan 0.000 0.583 334 G N -0.200 108.617 108.800 0.028 0.000 2.587 334 G HA2 0.354 4.314 3.960 0.000 0.000 0.212 334 G HA3 0.354 4.314 3.960 0.000 0.000 0.212 334 G C -2.018 172.906 174.900 0.040 0.000 1.327 334 G CA 0.829 45.952 45.100 0.038 0.000 0.898 334 G HN 1.548 nan 8.290 nan 0.000 0.551 335 P HA 0.482 nan 4.420 nan 0.000 0.275 335 P C 0.009 177.323 177.300 0.022 0.000 1.266 335 P CA 0.546 63.654 63.100 0.014 0.000 0.793 335 P CB 0.845 32.539 31.700 -0.011 0.000 1.074 336 T N -2.855 111.726 114.554 0.045 0.000 2.893 336 T HA 0.569 4.919 4.350 0.000 0.000 0.291 336 T C -0.259 174.509 174.700 0.114 0.000 1.028 336 T CA -0.869 61.261 62.100 0.050 0.000 0.995 336 T CB 1.388 70.266 68.868 0.018 0.000 1.051 336 T HN 0.430 nan 8.240 nan 0.000 0.470 337 V N 0.752 120.721 119.914 0.090 0.000 2.628 337 V HA 0.826 4.946 4.120 0.000 0.000 0.306 337 V C -1.512 174.679 176.094 0.162 0.000 1.045 337 V CA -0.672 61.707 62.300 0.131 0.000 0.905 337 V CB 1.593 33.416 31.823 0.001 0.000 0.997 337 V HN 1.209 nan 8.190 nan 0.000 0.436 338 H N 3.381 122.516 119.070 0.109 0.000 3.181 338 H HA 0.439 4.995 4.556 0.000 0.000 0.331 338 H C -0.266 175.092 175.328 0.049 0.000 0.988 338 H CA 0.092 56.155 56.048 0.024 0.000 1.449 338 H CB 1.169 30.865 29.762 -0.110 0.000 1.749 338 H HN 0.938 nan 8.280 nan 0.000 0.501 339 Q N 3.594 123.210 119.800 -0.306 0.000 2.468 339 Q HA -0.199 4.141 4.340 0.000 0.000 0.289 339 Q C 0.802 176.700 176.000 -0.170 0.000 1.299 339 Q CA 0.975 56.632 55.803 -0.244 0.000 0.838 339 Q CB -1.574 27.026 28.738 -0.231 0.000 1.195 339 Q HN 1.262 nan 8.270 nan 0.000 0.456 340 G N -0.163 108.487 108.800 -0.250 0.000 2.160 340 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 340 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 340 G C -0.109 174.650 174.900 -0.234 0.000 1.008 340 G CA 0.496 45.379 45.100 -0.363 0.000 0.724 340 G HN 0.352 nan 8.290 nan 0.000 0.514 341 R N -0.850 119.567 120.500 -0.138 0.000 2.686 341 R HA 0.638 4.978 4.340 0.000 0.000 0.286 341 R C -0.437 175.745 176.300 -0.197 0.000 0.969 341 R CA -0.996 54.995 56.100 -0.183 0.000 0.898 341 R CB 2.000 32.173 30.300 -0.213 0.000 1.183 341 R HN 0.146 nan 8.270 nan 0.000 0.456 342 L N 3.706 124.756 121.223 -0.288 0.000 2.265 342 L HA 0.407 4.747 4.340 0.000 0.000 0.288 342 L C -1.208 175.442 176.870 -0.367 0.000 1.058 342 L CA -0.528 54.191 54.840 -0.202 0.000 0.809 342 L CB 0.485 42.464 42.059 -0.133 0.000 1.179 342 L HN 0.605 nan 8.230 nan 0.000 0.429 343 Y N 3.000 123.243 120.300 -0.096 0.000 2.352 343 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 343 Y C 0.678 176.490 175.900 -0.147 0.000 0.992 343 Y CA -0.562 57.462 58.100 -0.126 0.000 1.100 343 Y CB 1.801 40.199 38.460 -0.103 0.000 1.192 343 Y HN 0.641 nan 8.280 nan 0.000 0.458 344 A N 2.191 124.953 122.820 -0.097 0.000 2.351 344 A HA 0.468 4.788 4.320 0.000 0.000 0.257 344 A C 0.150 177.739 177.584 0.009 0.000 1.087 344 A CA -0.523 51.389 52.037 -0.207 0.000 0.798 344 A CB 0.122 18.916 19.000 -0.342 0.000 1.033 344 A HN 0.727 nan 8.150 nan 0.000 0.488 345 S N 0.291 116.038 115.700 0.079 0.000 2.585 345 S HA 0.172 4.642 4.470 0.000 0.000 0.273 345 S C 0.063 174.951 174.600 0.480 0.000 1.339 345 S CA -0.244 58.103 58.200 0.245 0.000 1.028 345 S CB 0.578 63.922 63.200 0.240 0.000 0.906 345 S HN 0.672 nan 8.310 nan 0.000 0.528 346 D N 0.723 121.347 120.400 0.374 0.000 2.369 346 D HA 0.075 4.715 4.640 0.000 0.000 0.211 346 D C 0.993 177.416 176.300 0.204 0.000 1.077 346 D CA 0.236 54.490 54.000 0.424 0.000 0.842 346 D CB 0.149 41.170 40.800 0.368 0.000 0.947 346 D HN 0.583 nan 8.370 nan 0.000 0.509 347 T N 0.460 115.110 114.554 0.160 0.000 2.868 347 T HA 0.284 4.634 4.350 0.000 0.000 0.292 347 T C -2.596 172.133 174.700 0.048 0.000 1.028 347 T CA -1.550 60.602 62.100 0.087 0.000 1.059 347 T CB 1.514 70.430 68.868 0.079 0.000 0.991 347 T HN -0.273 nan 8.240 nan 0.000 0.531 348 P HA 0.374 nan 4.420 nan 0.000 0.268 348 P C 0.885 178.177 177.300 -0.013 0.000 1.208 348 P CA 1.098 64.185 63.100 -0.021 0.000 0.777 348 P CB -0.125 31.569 31.700 -0.010 0.000 0.875 349 G N 0.833 109.608 108.800 -0.040 0.000 2.562 349 G HA2 -0.290 3.670 3.960 0.000 0.000 0.250 349 G HA3 -0.290 3.670 3.960 0.000 0.000 0.250 349 G C 0.684 175.528 174.900 -0.093 0.000 1.269 349 G CA -0.031 45.050 45.100 -0.032 0.000 0.919 349 G HN 0.488 nan 8.290 nan 0.000 0.574 350 L N 1.623 122.816 121.223 -0.049 0.000 2.291 350 L HA 0.273 4.613 4.340 0.000 0.000 0.214 350 L C 2.471 179.426 176.870 0.141 0.000 1.120 350 L CA 1.455 56.271 54.840 -0.041 0.000 0.799 350 L CB -0.591 41.484 42.059 0.027 0.000 0.925 350 L HN 2.171 nan 8.230 nan 0.000 0.446 351 G N 0.343 109.203 108.800 0.101 0.000 2.137 351 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 351 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 351 G C -0.216 174.736 174.900 0.087 0.000 1.002 351 G CA 0.289 45.463 45.100 0.123 0.000 0.702 351 G HN 0.208 nan 8.290 nan 0.000 0.515 352 V N 0.409 120.356 119.914 0.055 0.000 2.932 352 V HA 0.895 5.015 4.120 0.000 0.000 0.307 352 V C 0.095 176.181 176.094 -0.014 0.000 1.147 352 V CA 0.532 62.842 62.300 0.018 0.000 0.951 352 V CB 2.480 34.313 31.823 0.016 0.000 1.031 352 V HN 1.183 nan 8.190 nan 0.000 0.426 353 T N 4.013 118.539 114.554 -0.046 0.000 2.924 353 T HA 0.754 5.104 4.350 0.000 0.000 0.291 353 T C -3.114 171.458 174.700 -0.213 0.000 1.045 353 T CA -2.422 59.626 62.100 -0.086 0.000 1.015 353 T CB 1.979 70.830 68.868 -0.028 0.000 1.103 353 T HN 0.476 nan 8.240 nan 0.000 0.496 354 P HA 0.208 nan 4.420 nan 0.000 0.268 354 P C -0.568 176.294 177.300 -0.730 0.000 1.204 354 P CA -0.115 62.554 63.100 -0.718 0.000 0.768 354 P CB 0.247 31.169 31.700 -1.297 0.000 0.842 355 D N 2.893 123.005 120.400 -0.481 0.000 2.508 355 D HA 0.063 4.703 4.640 0.000 0.000 0.224 355 D C 0.536 176.661 176.300 -0.292 0.000 1.171 355 D CA -0.122 53.705 54.000 -0.287 0.000 1.006 355 D CB -0.615 40.086 40.800 -0.165 0.000 1.073 355 D HN 0.135 nan 8.370 nan 0.000 0.513 356 F N 1.489 121.354 119.950 -0.142 0.000 2.161 356 F HA -0.130 4.397 4.527 0.000 0.000 0.300 356 F C 2.104 177.860 175.800 -0.074 0.000 1.089 356 F CA 1.003 58.908 58.000 -0.159 0.000 1.282 356 F CB -0.486 38.451 39.000 -0.105 0.000 1.010 356 F HN 0.398 nan 8.300 nan 0.000 0.485 357 N N -0.828 117.946 118.700 0.124 0.000 2.244 357 N HA -0.138 4.602 4.740 0.000 0.000 0.183 357 N C 1.800 177.337 175.510 0.045 0.000 1.016 357 N CA 1.139 54.236 53.050 0.079 0.000 0.866 357 N CB -0.139 38.382 38.487 0.057 0.000 0.980 357 N HN 0.110 nan 8.380 nan 0.000 0.430 358 S N 0.590 116.295 115.700 0.008 0.000 2.425 358 S HA 0.106 4.576 4.470 0.000 0.000 0.225 358 S C 1.887 176.493 174.600 0.009 0.000 1.024 358 S CA 0.453 58.652 58.200 -0.001 0.000 0.951 358 S CB 0.081 63.264 63.200 -0.028 0.000 0.796 358 S HN 0.213 nan 8.310 nan 0.000 0.498 359 L N 0.804 122.020 121.223 -0.012 0.000 2.131 359 L HA 0.194 4.534 4.340 0.000 0.000 0.206 359 L C 1.510 178.473 176.870 0.154 0.000 1.087 359 L CA 0.558 55.415 54.840 0.029 0.000 0.767 359 L CB -0.973 41.003 42.059 -0.139 0.000 0.917 359 L HN 0.496 nan 8.230 nan 0.000 0.441 360 G N -0.475 108.423 108.800 0.164 0.000 2.660 360 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 360 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 360 G C -0.211 174.864 174.900 0.291 0.000 1.345 360 G CA -0.554 44.656 45.100 0.183 0.000 0.877 360 G HN 0.490 nan 8.290 nan 0.000 0.549 361 A N 1.486 124.419 122.820 0.188 0.000 2.462 361 A HA 0.667 4.987 4.320 0.000 0.000 0.243 361 A C -1.060 176.562 177.584 0.063 0.000 1.076 361 A CA 0.077 52.200 52.037 0.143 0.000 0.773 361 A CB -0.146 18.885 19.000 0.051 0.000 1.010 361 A HN 0.887 nan 8.150 nan 0.000 0.493 362 P HA 0.141 nan 4.420 nan 0.000 0.271 362 P C 0.979 178.110 177.300 -0.282 0.000 1.218 362 P CA -0.071 62.690 63.100 -0.565 0.000 0.780 362 P CB 0.891 32.087 31.700 -0.840 0.000 0.901 363 V N -0.573 119.203 119.914 -0.229 0.000 2.951 363 V HA 0.342 4.462 4.120 0.000 0.000 0.255 363 V C 0.697 176.669 176.094 -0.203 0.000 1.088 363 V CA 1.168 63.386 62.300 -0.138 0.000 1.109 363 V CB -1.036 30.758 31.823 -0.048 0.000 0.724 363 V HN 0.691 nan 8.190 nan 0.000 0.471 364 A N -0.214 122.423 122.820 -0.305 0.000 2.549 364 A HA 0.736 5.056 4.320 0.000 0.000 0.297 364 A C -1.886 175.317 177.584 -0.635 0.000 1.061 364 A CA -0.209 51.495 52.037 -0.556 0.000 0.690 364 A CB 2.054 20.642 19.000 -0.686 0.000 1.287 364 A HN 0.272 nan 8.150 nan 0.000 0.402 365 D N 1.055 120.969 120.400 -0.810 0.000 2.763 365 D HA 0.432 5.072 4.640 0.000 0.000 0.235 365 D C -1.614 174.396 176.300 -0.483 0.000 1.334 365 D CA 0.059 53.796 54.000 -0.439 0.000 0.950 365 D CB 0.752 41.398 40.800 -0.257 0.000 1.433 365 D HN 0.485 nan 8.370 nan 0.000 0.580 366 W N 3.415 124.719 121.300 0.008 0.000 2.471 366 W HA 0.753 5.413 4.660 0.000 0.000 0.318 366 W C -0.294 176.240 176.519 0.024 0.000 1.034 366 W CA -1.013 56.342 57.345 0.016 0.000 1.224 366 W CB 1.779 31.255 29.460 0.027 0.000 1.335 366 W HN 0.451 nan 8.180 nan 0.000 0.452 367 A N 3.616 126.551 122.820 0.192 0.000 2.527 367 A HA 0.896 5.216 4.320 0.000 0.000 0.293 367 A C -1.184 176.459 177.584 0.099 0.000 1.117 367 A CA -0.597 51.516 52.037 0.127 0.000 0.723 367 A CB 1.763 20.807 19.000 0.073 0.000 1.313 367 A HN 0.522 nan 8.150 nan 0.000 0.411 368 L N 0.000 121.268 121.223 0.075 0.000 2.949 368 L HA 0.000 4.340 4.340 0.000 0.000 0.249 368 L CA 0.000 54.871 54.840 0.052 0.000 0.813 368 L CB 0.000 42.087 42.059 0.046 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502