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 1x2b_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRGLYPPLAA YDSGWLDTGD GHRIYWELSG NPNGKPAVFI HGGPGGGISP DATA SEQUENCE HHRQLFDPER YKVLLFDQRG CGRSRPHASL DNNTTWHLVA DIERLREMAG DATA SEQUENCE VEQWLVFGGS WGSTLALAYA QTHPERVSEM VLRGIFTLRK QRLHWYYQDG DATA SEQUENCE ASRFFPEKWE RVLSILSDDE RKDVIAAYRQ RLTSADPQVQ LEAAKLWSVW DATA SEQUENCE EGETVTLLPS RESASFGEDD FALAFARIEN HYFTHLGFLE SDDQLLRNVP DATA SEQUENCE LIRHIPAVIV HGRYDMACQV QNAWDLAKAW PEAELHIVEG AGHSYDEPGI DATA SEQUENCE LHQLMIATDR FAG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.965 176.870 0.158 0.000 1.165 4 L CA 0.000 54.869 54.840 0.048 0.000 0.813 4 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 5 R N 1.327 122.032 120.500 0.342 0.000 2.590 5 R HA 0.507 4.889 4.340 0.070 0.000 0.274 5 R C 0.323 176.602 176.300 -0.035 0.000 1.061 5 R CA 0.156 56.269 56.100 0.021 0.000 1.081 5 R CB 1.039 31.240 30.300 -0.166 0.000 0.984 5 R HN 0.800 nan 8.270 nan 0.000 0.448 6 G N 1.303 110.034 108.800 -0.115 0.000 3.175 6 G HA2 0.527 4.529 3.960 0.070 0.000 0.255 6 G HA3 0.527 4.529 3.960 0.070 0.000 0.255 6 G C -0.528 174.258 174.900 -0.190 0.000 1.352 6 G CA -0.912 44.117 45.100 -0.120 0.000 1.037 6 G HN 0.349 nan 8.290 nan 0.000 0.556 7 L N -0.035 121.111 121.223 -0.129 0.000 2.452 7 L HA 0.270 4.652 4.340 0.070 0.000 0.267 7 L C -0.113 176.682 176.870 -0.126 0.000 1.188 7 L CA -0.569 54.212 54.840 -0.099 0.000 0.821 7 L CB 0.519 42.579 42.059 0.002 0.000 1.102 7 L HN 0.454 nan 8.230 nan 0.000 0.470 8 Y N 1.941 122.255 120.300 0.022 0.000 2.330 8 Y HA 0.113 4.705 4.550 0.070 0.000 0.341 8 Y C -1.579 174.345 175.900 0.040 0.000 1.278 8 Y CA -1.363 56.759 58.100 0.036 0.000 1.453 8 Y CB -0.025 38.468 38.460 0.055 0.000 1.342 8 Y HN 0.399 nan 8.280 nan 0.000 0.590 9 P HA 0.046 nan 4.420 nan 0.000 0.269 9 P C -2.626 174.749 177.300 0.125 0.000 1.215 9 P CA -1.174 62.006 63.100 0.133 0.000 0.780 9 P CB 0.068 31.834 31.700 0.111 0.000 0.898 10 P HA 0.140 nan 4.420 nan 0.000 0.267 10 P C -0.591 176.743 177.300 0.057 0.000 1.200 10 P CA 0.563 63.706 63.100 0.072 0.000 0.772 10 P CB 0.169 31.903 31.700 0.056 0.000 0.855 11 L N -1.149 120.098 121.223 0.040 0.000 2.582 11 L HA 0.875 5.257 4.340 0.070 0.000 0.257 11 L C -1.270 175.612 176.870 0.021 0.000 0.974 11 L CA -1.461 53.402 54.840 0.039 0.000 0.851 11 L CB 1.745 43.838 42.059 0.056 0.000 1.424 11 L HN 0.299 nan 8.230 nan 0.000 0.412 12 A N 1.604 124.440 122.820 0.027 0.000 2.302 12 A HA 0.856 5.218 4.320 0.070 0.000 0.285 12 A C 0.465 178.065 177.584 0.027 0.000 1.105 12 A CA 0.027 52.074 52.037 0.016 0.000 0.816 12 A CB 0.979 19.992 19.000 0.021 0.000 1.067 12 A HN 1.326 nan 8.150 nan 0.000 0.489 13 A N 0.216 123.032 122.820 -0.008 0.000 2.445 13 A HA 0.429 4.791 4.320 0.070 0.000 0.242 13 A C 0.396 177.982 177.584 0.002 0.000 1.075 13 A CA 0.217 52.223 52.037 -0.052 0.000 0.777 13 A CB -0.261 18.666 19.000 -0.121 0.000 1.013 13 A HN 1.612 nan 8.150 nan 0.000 0.493 14 Y N -0.399 119.911 120.300 0.016 0.000 2.490 14 Y HA 0.472 5.065 4.550 0.070 0.000 0.281 14 Y C 0.035 175.954 175.900 0.030 0.000 1.174 14 Y CA -0.293 57.821 58.100 0.023 0.000 1.295 14 Y CB 0.155 38.633 38.460 0.031 0.000 1.062 14 Y HN 0.542 nan 8.280 nan 0.000 0.522 15 D N -0.425 119.871 120.400 -0.173 0.000 2.720 15 D HA 0.428 5.110 4.640 0.070 0.000 0.239 15 D C -1.397 174.719 176.300 -0.306 0.000 1.218 15 D CA 0.142 54.078 54.000 -0.107 0.000 0.748 15 D CB 1.501 42.340 40.800 0.065 0.000 1.387 15 D HN 0.215 nan 8.370 nan 0.000 0.438 16 S N 0.260 115.654 115.700 -0.511 0.000 2.636 16 S HA 0.956 5.469 4.470 0.070 0.000 0.266 16 S C -0.199 173.560 174.600 -1.402 0.000 1.147 16 S CA -0.109 57.362 58.200 -1.214 0.000 0.815 16 S CB 1.481 64.190 63.200 -0.818 0.000 1.119 16 S HN 1.179 nan 8.310 nan 0.000 0.470 17 G N -0.759 106.864 108.800 -1.962 0.000 2.325 17 G HA2 0.445 4.447 3.960 0.070 0.000 0.295 17 G HA3 0.445 4.447 3.960 0.070 0.000 0.295 17 G C -2.369 172.005 174.900 -0.877 0.000 1.274 17 G CA -0.733 43.814 45.100 -0.923 0.000 0.857 17 G HN 0.659 nan 8.290 nan 0.000 0.499 18 W N 0.504 121.749 121.300 -0.092 0.000 2.785 18 W HA 0.611 5.313 4.660 0.070 0.000 0.333 18 W C -0.903 175.815 176.519 0.332 0.000 1.062 18 W CA -0.681 56.750 57.345 0.143 0.000 1.233 18 W CB 2.062 31.601 29.460 0.132 0.000 1.413 18 W HN 0.423 nan 8.180 nan 0.000 0.489 19 L N 4.678 126.228 121.223 0.545 0.000 2.313 19 L HA 0.369 4.752 4.340 0.070 0.000 0.283 19 L C -0.296 176.747 176.870 0.289 0.000 1.013 19 L CA -0.048 55.011 54.840 0.365 0.000 0.816 19 L CB 1.480 43.676 42.059 0.229 0.000 1.236 19 L HN 0.392 nan 8.230 nan 0.000 0.419 20 D N 2.890 123.422 120.400 0.221 0.000 2.317 20 D HA 0.060 4.742 4.640 0.070 0.000 0.252 20 D C 1.084 177.473 176.300 0.149 0.000 1.174 20 D CA -0.014 54.095 54.000 0.183 0.000 0.866 20 D CB 1.772 42.655 40.800 0.138 0.000 1.127 20 D HN 0.737 nan 8.370 nan 0.000 0.467 21 T N 0.684 115.340 114.554 0.170 0.000 3.055 21 T HA 0.159 4.551 4.350 0.070 0.000 0.265 21 T C 1.501 176.277 174.700 0.126 0.000 1.111 21 T CA 0.689 62.881 62.100 0.153 0.000 1.118 21 T CB 0.179 69.168 68.868 0.203 0.000 0.909 21 T HN 0.625 nan 8.240 nan 0.000 0.501 22 G N 2.416 111.284 108.800 0.113 0.000 2.195 22 G HA2 -0.259 3.744 3.960 0.070 0.000 0.246 22 G HA3 -0.259 3.744 3.960 0.070 0.000 0.246 22 G C 0.283 175.233 174.900 0.083 0.000 0.984 22 G CA 0.444 45.595 45.100 0.085 0.000 0.633 22 G HN 0.807 nan 8.290 nan 0.000 0.525 23 D N -1.332 119.133 120.400 0.109 0.000 2.571 23 D HA 0.484 5.166 4.640 0.070 0.000 0.239 23 D C 1.411 177.739 176.300 0.047 0.000 1.267 23 D CA 0.366 54.423 54.000 0.095 0.000 0.823 23 D CB -0.070 40.814 40.800 0.141 0.000 1.056 23 D HN 1.500 nan 8.370 nan 0.000 0.494 24 G N -0.036 108.767 108.800 0.004 0.000 2.168 24 G HA2 -0.189 3.813 3.960 0.070 0.000 0.197 24 G HA3 -0.189 3.813 3.960 0.070 0.000 0.197 24 G C -0.394 174.328 174.900 -0.296 0.000 0.997 24 G CA -0.494 44.523 45.100 -0.138 0.000 0.658 24 G HN 0.489 nan 8.290 nan 0.000 0.513 25 H N -0.103 119.014 119.070 0.078 0.000 2.538 25 H HA 0.572 5.170 4.556 0.070 0.000 0.353 25 H C -0.070 175.355 175.328 0.163 0.000 1.109 25 H CA -0.520 55.597 56.048 0.114 0.000 1.192 25 H CB 1.423 31.251 29.762 0.110 0.000 1.555 25 H HN 0.216 nan 8.280 nan 0.000 0.518 26 R N 3.200 123.901 120.500 0.334 0.000 2.358 26 R HA 0.329 4.712 4.340 0.070 0.000 0.309 26 R C 0.011 176.634 176.300 0.538 0.000 1.026 26 R CA -0.524 55.813 56.100 0.395 0.000 0.909 26 R CB 1.275 31.772 30.300 0.329 0.000 1.153 26 R HN 0.518 nan 8.270 nan 0.000 0.515 27 I N -0.448 120.391 120.570 0.450 0.000 2.353 27 I HA 0.364 4.577 4.170 0.070 0.000 0.293 27 I C -0.463 175.809 176.117 0.259 0.000 0.992 27 I CA -0.985 60.550 61.300 0.392 0.000 1.268 27 I CB 0.776 38.981 38.000 0.342 0.000 1.387 27 I HN 0.473 nan 8.210 nan 0.000 0.478 28 Y N 8.294 128.524 120.300 -0.117 0.000 2.359 28 Y HA 0.378 4.970 4.550 0.070 0.000 0.330 28 Y C -0.635 175.189 175.900 -0.128 0.000 1.143 28 Y CA -0.255 57.471 58.100 -0.624 0.000 1.318 28 Y CB 0.664 38.671 38.460 -0.755 0.000 1.234 28 Y HN 0.764 nan 8.280 nan 0.000 0.522 29 W N 5.567 126.309 121.300 -0.930 0.000 3.062 29 W HA 0.604 5.306 4.660 0.070 0.000 0.336 29 W C -1.948 174.088 176.519 -0.805 0.000 1.224 29 W CA -1.035 55.984 57.345 -0.543 0.000 1.159 29 W CB 1.181 30.496 29.460 -0.241 0.000 1.454 29 W HN 0.703 nan 8.180 nan 0.000 0.569 30 E N 1.175 121.287 120.200 -0.147 0.000 2.352 30 E HA 0.647 5.039 4.350 0.070 0.000 0.280 30 E C -2.191 174.404 176.600 -0.008 0.000 0.930 30 E CA -1.006 55.241 56.400 -0.256 0.000 0.765 30 E CB 2.564 32.061 29.700 -0.337 0.000 1.219 30 E HN 0.480 nan 8.360 nan 0.000 0.434 31 L N 1.944 123.079 121.223 -0.146 0.000 2.307 31 L HA 0.628 5.010 4.340 0.070 0.000 0.284 31 L C -0.326 176.192 176.870 -0.586 0.000 1.023 31 L CA -0.758 53.870 54.840 -0.352 0.000 0.810 31 L CB 1.867 43.612 42.059 -0.523 0.000 1.231 31 L HN 0.660 nan 8.230 nan 0.000 0.423 32 S N 1.197 116.733 115.700 -0.272 0.000 2.569 32 S HA 0.910 5.422 4.470 0.070 0.000 0.280 32 S C -0.024 174.662 174.600 0.142 0.000 1.111 32 S CA 0.391 58.557 58.200 -0.056 0.000 0.887 32 S CB 1.859 65.026 63.200 -0.055 0.000 1.095 32 S HN 1.057 nan 8.310 nan 0.000 0.476 33 G N 3.546 112.484 108.800 0.229 0.000 2.826 33 G HA2 -0.121 3.881 3.960 0.070 0.000 0.233 33 G HA3 -0.121 3.881 3.960 0.070 0.000 0.233 33 G C -0.711 174.301 174.900 0.187 0.000 1.296 33 G CA 0.013 45.225 45.100 0.186 0.000 1.001 33 G HN 0.984 nan 8.290 nan 0.000 0.576 34 N N 2.450 121.239 118.700 0.149 0.000 2.483 34 N HA 0.473 5.255 4.740 0.070 0.000 0.267 34 N C -1.133 174.398 175.510 0.035 0.000 0.998 34 N CA -1.617 51.454 53.050 0.035 0.000 0.918 34 N CB 2.458 40.953 38.487 0.014 0.000 1.215 34 N HN 0.186 nan 8.380 nan 0.000 0.500 35 P HA -0.110 nan 4.420 nan 0.000 0.222 35 P C 0.175 177.470 177.300 -0.008 0.000 1.142 35 P CA 1.199 64.235 63.100 -0.106 0.000 0.788 35 P CB 0.564 32.027 31.700 -0.396 0.000 0.767 36 N N -0.927 117.757 118.700 -0.025 0.000 2.205 36 N HA 0.072 4.855 4.740 0.070 0.000 0.201 36 N C 1.296 176.810 175.510 0.007 0.000 1.128 36 N CA 0.188 53.232 53.050 -0.009 0.000 0.867 36 N CB 0.466 38.935 38.487 -0.029 0.000 0.996 36 N HN 0.123 nan 8.380 nan 0.000 0.503 37 G N 0.845 109.658 108.800 0.022 0.000 2.583 37 G HA2 -0.000 4.002 3.960 0.070 0.000 0.275 37 G HA3 -0.000 4.002 3.960 0.070 0.000 0.275 37 G C 0.055 174.978 174.900 0.038 0.000 1.342 37 G CA -0.332 44.777 45.100 0.015 0.000 1.030 37 G HN 0.064 nan 8.290 nan 0.000 0.520 38 K N 1.381 121.779 120.400 -0.004 0.000 2.379 38 K HA 0.171 4.534 4.320 0.070 0.000 0.284 38 K C -2.057 174.684 176.600 0.234 0.000 1.044 38 K CA -1.406 54.915 56.287 0.057 0.000 0.974 38 K CB 0.797 33.252 32.500 -0.076 0.000 0.962 38 K HN 0.163 nan 8.250 nan 0.000 0.474 39 P HA 0.072 nan 4.420 nan 0.000 0.271 39 P C -1.418 176.117 177.300 0.393 0.000 1.216 39 P CA -0.154 63.136 63.100 0.317 0.000 0.771 39 P CB 1.306 33.174 31.700 0.280 0.000 0.864 40 A N 3.002 125.986 122.820 0.273 0.000 2.572 40 A HA 0.623 4.986 4.320 0.070 0.000 0.295 40 A C -1.498 175.918 177.584 -0.280 0.000 1.072 40 A CA -0.733 51.311 52.037 0.011 0.000 0.691 40 A CB 2.015 20.908 19.000 -0.178 0.000 1.291 40 A HN 0.408 nan 8.150 nan 0.000 0.404 41 V N 1.772 121.341 119.914 -0.575 0.000 2.588 41 V HA 0.749 4.911 4.120 0.070 0.000 0.304 41 V C -1.638 174.306 176.094 -0.250 0.000 1.042 41 V CA -0.703 61.192 62.300 -0.675 0.000 0.877 41 V CB 1.510 32.410 31.823 -1.539 0.000 0.996 41 V HN 1.054 nan 8.190 nan 0.000 0.425 42 F N 7.959 127.776 119.950 -0.222 0.000 2.404 42 F HA 0.661 5.231 4.527 0.071 0.000 0.354 42 F C -0.313 175.403 175.800 -0.140 0.000 1.122 42 F CA -0.858 57.095 58.000 -0.079 0.000 1.080 42 F CB 1.029 39.969 39.000 -0.099 0.000 1.131 42 F HN 0.344 nan 8.300 nan 0.000 0.471 43 I N 7.188 127.289 120.570 -0.782 0.000 2.328 43 I HA 0.151 4.363 4.170 0.070 0.000 0.287 43 I C 0.489 176.023 176.117 -0.971 0.000 1.012 43 I CA -0.485 60.368 61.300 -0.744 0.000 1.195 43 I CB 0.404 38.107 38.000 -0.496 0.000 1.350 43 I HN 0.684 nan 8.210 nan 0.000 0.464 44 H N 4.314 123.000 119.070 -0.639 0.000 2.660 44 H HA 0.536 5.134 4.556 0.069 0.000 0.374 44 H C 0.171 175.490 175.328 -0.014 0.000 1.291 44 H CA -0.522 55.336 56.048 -0.318 0.000 1.437 44 H CB 1.208 30.972 29.762 0.003 0.000 1.509 44 H HN 0.593 nan 8.280 nan 0.000 0.614 45 G N -1.546 107.512 108.800 0.431 0.000 2.606 45 G HA2 0.488 4.490 3.960 0.070 0.000 0.262 45 G HA3 0.488 4.490 3.960 0.070 0.000 0.262 45 G C 0.347 175.662 174.900 0.692 0.000 1.394 45 G CA -0.197 45.244 45.100 0.567 0.000 1.044 45 G HN 1.072 nan 8.290 nan 0.000 0.553 46 G N -0.661 108.507 108.800 0.613 0.000 2.222 46 G HA2 -0.077 3.925 3.960 0.070 0.000 0.218 46 G HA3 -0.077 3.925 3.960 0.070 0.000 0.218 46 G C -2.464 172.465 174.900 0.049 0.000 1.450 46 G CA 0.140 45.469 45.100 0.381 0.000 1.361 46 G HN 0.836 nan 8.290 nan 0.000 0.474 47 P HA 0.357 nan 4.420 nan 0.000 0.271 47 P C 1.010 178.101 177.300 -0.348 0.000 1.244 47 P CA 2.141 64.714 63.100 -0.878 0.000 0.793 47 P CB 0.376 30.946 31.700 -1.883 0.000 0.984 48 G N -0.428 108.319 108.800 -0.088 0.000 2.143 48 G HA2 -0.238 3.764 3.960 0.070 0.000 0.249 48 G HA3 -0.238 3.764 3.960 0.070 0.000 0.249 48 G C 1.084 176.078 174.900 0.157 0.000 0.981 48 G CA 0.345 45.447 45.100 0.002 0.000 0.665 48 G HN 0.787 nan 8.290 nan 0.000 0.528 49 G N -0.021 108.923 108.800 0.239 0.000 2.394 49 G HA2 0.495 4.497 3.960 0.070 0.000 0.215 49 G HA3 0.495 4.497 3.960 0.070 0.000 0.215 49 G C 1.525 176.361 174.900 -0.108 0.000 1.165 49 G CA 1.680 46.922 45.100 0.236 0.000 0.784 49 G HN 2.243 nan 8.290 nan 0.000 0.535 50 G N -0.398 107.883 108.800 -0.864 0.000 2.733 50 G HA2 0.003 4.005 3.960 0.070 0.000 0.686 50 G HA3 0.003 4.005 3.960 0.070 0.000 0.686 50 G C -0.011 174.762 174.900 -0.211 0.000 1.373 50 G CA -0.300 44.442 45.100 -0.595 0.000 0.838 50 G HN 1.150 nan 8.290 nan 0.000 0.588 51 I N -1.316 119.279 120.570 0.041 0.000 2.797 51 I HA 0.887 5.099 4.170 0.070 0.000 0.310 51 I C 0.556 176.764 176.117 0.153 0.000 0.990 51 I CA -0.214 61.266 61.300 0.300 0.000 1.228 51 I CB 1.996 40.163 38.000 0.278 0.000 1.406 51 I HN 1.340 nan 8.210 nan 0.000 0.534 52 S N 1.969 117.714 115.700 0.075 0.000 2.595 52 S HA 0.578 5.090 4.470 0.070 0.000 0.281 52 S C -2.050 172.368 174.600 -0.303 0.000 1.117 52 S CA -1.251 56.815 58.200 -0.224 0.000 0.873 52 S CB 1.986 64.979 63.200 -0.345 0.000 1.108 52 S HN 0.633 nan 8.310 nan 0.000 0.477 53 P HA -0.173 nan 4.420 nan 0.000 0.218 53 P C 0.992 178.102 177.300 -0.316 0.000 1.148 53 P CA 1.456 64.371 63.100 -0.308 0.000 0.822 53 P CB -0.333 31.168 31.700 -0.333 0.000 0.784 54 H N -0.890 118.049 119.070 -0.217 0.000 2.456 54 H HA -0.101 4.497 4.556 0.070 0.000 0.296 54 H C 2.004 177.202 175.328 -0.216 0.000 1.079 54 H CA 1.029 56.971 56.048 -0.177 0.000 1.322 54 H CB -0.922 28.760 29.762 -0.134 0.000 1.388 54 H HN 0.380 nan 8.280 nan 0.000 0.538 55 H N 0.770 119.718 119.070 -0.203 0.000 2.489 55 H HA 0.002 4.601 4.556 0.070 0.000 0.293 55 H C 2.111 177.231 175.328 -0.346 0.000 1.066 55 H CA 0.479 56.203 56.048 -0.540 0.000 1.305 55 H CB 0.164 29.246 29.762 -1.133 0.000 1.386 55 H HN 0.388 nan 8.280 nan 0.000 0.551 56 R N 0.688 121.143 120.500 -0.075 0.000 2.092 56 R HA -0.070 4.312 4.340 0.070 0.000 0.231 56 R C 1.785 178.165 176.300 0.134 0.000 1.119 56 R CA 0.804 56.913 56.100 0.015 0.000 0.970 56 R CB -0.114 30.179 30.300 -0.012 0.000 0.864 56 R HN 0.476 nan 8.270 nan 0.000 0.440 57 Q N 0.561 120.424 119.800 0.104 0.000 2.515 57 Q HA 0.019 4.401 4.340 0.070 0.000 0.212 57 Q C 1.230 177.327 176.000 0.162 0.000 0.970 57 Q CA 0.233 56.139 55.803 0.170 0.000 0.941 57 Q CB 0.195 29.027 28.738 0.158 0.000 0.998 57 Q HN 0.181 nan 8.270 nan 0.000 0.518 58 L N -0.167 121.049 121.223 -0.011 0.000 2.554 58 L HA 0.148 4.530 4.340 0.070 0.000 0.226 58 L C -0.166 176.315 176.870 -0.648 0.000 1.137 58 L CA 0.955 55.549 54.840 -0.410 0.000 0.863 58 L CB -0.294 41.202 42.059 -0.939 0.000 0.985 58 L HN 0.105 nan 8.230 nan 0.000 0.451 59 F N -1.280 118.682 119.950 0.020 0.000 2.576 59 F HA 0.302 4.871 4.527 0.070 0.000 0.313 59 F C 0.498 176.277 175.800 -0.034 0.000 1.078 59 F CA -2.140 55.871 58.000 0.017 0.000 0.921 59 F CB 0.536 39.405 39.000 -0.218 0.000 1.232 59 F HN -0.251 nan 8.300 nan 0.000 0.459 60 D N 4.550 125.028 120.400 0.129 0.000 2.502 60 D HA 0.020 4.702 4.640 0.070 0.000 0.249 60 D C -1.307 174.899 176.300 -0.156 0.000 1.188 60 D CA -1.560 52.172 54.000 -0.447 0.000 0.890 60 D CB 1.012 41.756 40.800 -0.093 0.000 1.140 60 D HN 0.201 nan 8.370 nan 0.000 0.505 61 P HA -0.159 nan 4.420 nan 0.000 0.222 61 P C 0.499 177.784 177.300 -0.026 0.000 1.147 61 P CA 1.143 64.200 63.100 -0.071 0.000 0.790 61 P CB 0.138 31.794 31.700 -0.073 0.000 0.780 62 E N -0.785 119.375 120.200 -0.066 0.000 2.481 62 E HA 0.115 4.507 4.350 0.070 0.000 0.198 62 E C 1.808 178.382 176.600 -0.044 0.000 1.027 62 E CA -0.271 56.106 56.400 -0.040 0.000 0.900 62 E CB 0.071 29.746 29.700 -0.041 0.000 0.993 62 E HN 0.191 nan 8.360 nan 0.000 0.482 63 R N -0.556 119.910 120.500 -0.057 0.000 2.394 63 R HA 0.219 4.601 4.340 0.070 0.000 0.220 63 R C -0.417 175.758 176.300 -0.208 0.000 0.887 63 R CA 0.039 56.054 56.100 -0.142 0.000 1.034 63 R CB 0.701 30.872 30.300 -0.214 0.000 1.179 63 R HN 0.038 nan 8.270 nan 0.000 0.561 64 Y N 0.847 121.174 120.300 0.047 0.000 2.409 64 Y HA 0.324 4.916 4.550 0.071 0.000 0.339 64 Y C -0.106 175.814 175.900 0.032 0.000 1.033 64 Y CA -0.961 57.171 58.100 0.054 0.000 1.094 64 Y CB 1.539 40.045 38.460 0.076 0.000 1.210 64 Y HN -0.345 nan 8.280 nan 0.000 0.456 65 K N 3.330 123.877 120.400 0.245 0.000 2.414 65 K HA 0.556 4.918 4.320 0.070 0.000 0.251 65 K C -1.851 174.810 176.600 0.102 0.000 1.037 65 K CA -0.333 56.070 56.287 0.193 0.000 0.980 65 K CB 0.417 33.033 32.500 0.193 0.000 1.280 65 K HN 0.517 nan 8.250 nan 0.000 0.451 66 V N 6.077 125.969 119.914 -0.036 0.000 2.370 66 V HA 0.315 4.477 4.120 0.070 0.000 0.279 66 V C -0.120 175.897 176.094 -0.128 0.000 1.029 66 V CA -0.919 61.230 62.300 -0.253 0.000 0.870 66 V CB 1.278 32.735 31.823 -0.610 0.000 0.984 66 V HN 0.697 nan 8.190 nan 0.000 0.451 67 L N 6.606 127.787 121.223 -0.070 0.000 2.272 67 L HA 0.665 5.047 4.340 0.070 0.000 0.289 67 L C -1.206 175.707 176.870 0.071 0.000 1.032 67 L CA -0.322 54.542 54.840 0.040 0.000 0.810 67 L CB 1.087 43.241 42.059 0.158 0.000 1.205 67 L HN 0.517 nan 8.230 nan 0.000 0.422 68 L N 6.007 127.314 121.223 0.141 0.000 2.354 68 L HA 0.697 5.079 4.340 0.070 0.000 0.269 68 L C -0.696 176.391 176.870 0.362 0.000 1.005 68 L CA -0.361 54.614 54.840 0.226 0.000 0.819 68 L CB 1.768 43.883 42.059 0.092 0.000 1.311 68 L HN 0.552 nan 8.230 nan 0.000 0.423 69 F N -1.739 118.317 119.950 0.176 0.000 2.654 69 F HA 0.621 5.190 4.527 0.070 0.000 0.308 69 F C -1.216 174.768 175.800 0.306 0.000 1.108 69 F CA -1.236 56.882 58.000 0.195 0.000 0.957 69 F CB 1.114 40.204 39.000 0.150 0.000 1.309 69 F HN 0.276 nan 8.300 nan 0.000 0.446 70 D N 2.409 122.995 120.400 0.308 0.000 2.277 70 D HA 0.237 4.919 4.640 0.070 0.000 0.249 70 D C -0.412 176.103 176.300 0.359 0.000 1.134 70 D CA 0.063 54.246 54.000 0.306 0.000 0.863 70 D CB 1.623 42.580 40.800 0.261 0.000 1.143 70 D HN 0.646 nan 8.370 nan 0.000 0.458 71 Q N 1.134 121.164 119.800 0.383 0.000 2.454 71 Q HA 0.186 4.568 4.340 0.070 0.000 0.247 71 Q C 0.094 176.240 176.000 0.243 0.000 1.028 71 Q CA -0.196 55.773 55.803 0.277 0.000 0.910 71 Q CB 0.863 29.676 28.738 0.125 0.000 1.276 71 Q HN 0.162 nan 8.270 nan 0.000 0.489 72 R N 0.470 121.065 120.500 0.157 0.000 2.481 72 R HA -0.028 4.354 4.340 0.070 0.000 0.291 72 R C 1.012 177.350 176.300 0.063 0.000 0.934 72 R CA 1.320 57.436 56.100 0.027 0.000 1.116 72 R CB -0.374 29.737 30.300 -0.315 0.000 0.895 72 R HN 0.974 nan 8.270 nan 0.000 0.410 73 G N 1.182 110.067 108.800 0.141 0.000 2.179 73 G HA2 -0.335 3.667 3.960 0.070 0.000 0.260 73 G HA3 -0.335 3.667 3.960 0.070 0.000 0.260 73 G C 0.186 175.079 174.900 -0.012 0.000 0.977 73 G CA 0.106 45.249 45.100 0.071 0.000 0.641 73 G HN 0.874 nan 8.290 nan 0.000 0.533 74 C N -2.029 117.312 119.300 0.068 0.000 3.044 74 C HA 1.013 5.515 4.460 0.070 0.000 0.315 74 C C 1.839 176.905 174.990 0.126 0.000 1.320 74 C CA 0.547 59.596 59.018 0.051 0.000 1.582 74 C CB 1.494 29.233 27.740 -0.002 0.000 2.039 74 C HN 2.456 nan 8.230 nan 0.000 0.466 75 G N 2.003 110.876 108.800 0.121 0.000 2.565 75 G HA2 -0.264 3.738 3.960 0.070 0.000 0.295 75 G HA3 -0.264 3.738 3.960 0.070 0.000 0.295 75 G C 0.525 175.480 174.900 0.092 0.000 1.165 75 G CA 0.686 45.835 45.100 0.081 0.000 0.977 75 G HN 1.048 nan 8.290 nan 0.000 0.546 76 R N 0.622 121.132 120.500 0.017 0.000 2.393 76 R HA 0.396 4.778 4.340 0.070 0.000 0.244 76 R C 0.584 177.097 176.300 0.356 0.000 0.920 76 R CA 0.402 56.531 56.100 0.049 0.000 1.076 76 R CB 0.440 30.463 30.300 -0.461 0.000 1.119 76 R HN 0.254 nan 8.270 nan 0.000 0.524 77 S N 1.523 117.417 115.700 0.323 0.000 2.545 77 S HA 0.301 4.813 4.470 0.070 0.000 0.275 77 S C 0.018 174.844 174.600 0.377 0.000 1.299 77 S CA -0.462 57.987 58.200 0.415 0.000 1.048 77 S CB 0.861 64.267 63.200 0.343 0.000 0.938 77 S HN 0.096 nan 8.310 nan 0.000 0.496 78 R N 2.373 123.108 120.500 0.391 0.000 2.664 78 R HA 0.511 4.894 4.340 0.070 0.000 0.286 78 R C -3.019 173.407 176.300 0.210 0.000 0.967 78 R CA -2.880 53.371 56.100 0.253 0.000 0.933 78 R CB 0.060 30.457 30.300 0.161 0.000 1.146 78 R HN 0.309 nan 8.270 nan 0.000 0.468 79 P HA 0.075 nan 4.420 nan 0.000 0.280 79 P C -0.367 177.018 177.300 0.142 0.000 1.244 79 P CA -0.196 62.955 63.100 0.086 0.000 0.784 79 P CB 0.391 32.087 31.700 -0.008 0.000 0.913 80 H N 3.990 123.098 119.070 0.064 0.000 2.964 80 H HA 0.118 4.716 4.556 0.071 0.000 0.328 80 H C 0.815 176.162 175.328 0.030 0.000 1.030 80 H CA 1.079 57.162 56.048 0.057 0.000 1.445 80 H CB 0.280 30.067 29.762 0.042 0.000 1.449 80 H HN 0.713 nan 8.280 nan 0.000 0.581 81 A N 3.871 126.345 122.820 -0.576 0.000 2.860 81 A HA -0.229 4.133 4.320 0.070 0.000 0.267 81 A C 0.812 178.292 177.584 -0.173 0.000 1.421 81 A CA 1.084 52.870 52.037 -0.418 0.000 0.831 81 A CB -1.999 16.761 19.000 -0.400 0.000 1.041 81 A HN 0.751 nan 8.150 nan 0.000 0.623 82 S N -0.808 114.842 115.700 -0.082 0.000 2.523 82 S HA 0.608 5.120 4.470 0.070 0.000 0.275 82 S C 0.869 175.432 174.600 -0.061 0.000 1.281 82 S CA -0.173 58.007 58.200 -0.033 0.000 1.050 82 S CB 0.308 63.536 63.200 0.047 0.000 0.937 82 S HN 0.656 nan 8.310 nan 0.000 0.492 83 L N 3.170 124.304 121.223 -0.148 0.000 2.667 83 L HA 0.306 4.688 4.340 0.070 0.000 0.232 83 L C -0.049 176.688 176.870 -0.223 0.000 1.138 83 L CA -0.144 54.499 54.840 -0.328 0.000 0.921 83 L CB -0.025 41.724 42.059 -0.518 0.000 1.180 83 L HN 0.549 nan 8.230 nan 0.000 0.487 84 D N 1.176 121.533 120.400 -0.072 0.000 2.304 84 D HA 0.064 4.746 4.640 0.070 0.000 0.250 84 D C 0.401 176.713 176.300 0.021 0.000 1.107 84 D CA -0.022 53.961 54.000 -0.029 0.000 0.885 84 D CB 0.836 41.620 40.800 -0.027 0.000 1.192 84 D HN -0.040 nan 8.370 nan 0.000 0.436 85 N N 1.794 120.435 118.700 -0.098 0.000 2.716 85 N HA -0.232 4.550 4.740 0.070 0.000 0.250 85 N C -0.615 174.555 175.510 -0.566 0.000 1.033 85 N CA 0.491 53.310 53.050 -0.386 0.000 0.727 85 N CB -1.039 37.304 38.487 -0.239 0.000 0.950 85 N HN 0.407 nan 8.380 nan 0.000 0.541 86 N N 0.755 119.274 118.700 -0.302 0.000 2.800 86 N HA 0.220 5.002 4.740 0.070 0.000 0.240 86 N C -0.702 174.682 175.510 -0.209 0.000 1.096 86 N CA -0.030 52.916 53.050 -0.173 0.000 0.877 86 N CB 0.562 39.031 38.487 -0.030 0.000 1.138 86 N HN 0.335 nan 8.380 nan 0.000 0.509 87 T N -1.746 112.638 114.554 -0.283 0.000 2.887 87 T HA 0.332 4.724 4.350 0.070 0.000 0.292 87 T C 1.233 175.785 174.700 -0.246 0.000 1.087 87 T CA -0.430 61.148 62.100 -0.870 0.000 1.009 87 T CB 0.979 69.129 68.868 -1.198 0.000 1.203 87 T HN 0.070 nan 8.240 nan 0.000 0.518 88 T N 0.329 114.674 114.554 -0.348 0.000 2.665 88 T HA -0.106 4.286 4.350 0.070 0.000 0.268 88 T C 1.296 175.742 174.700 -0.423 0.000 1.035 88 T CA 2.083 64.081 62.100 -0.170 0.000 1.151 88 T CB -0.553 68.024 68.868 -0.484 0.000 0.862 88 T HN 0.757 nan 8.240 nan 0.000 0.438 89 W N 0.595 121.930 121.300 0.058 0.000 2.425 89 W HA -0.009 4.692 4.660 0.069 0.000 0.277 89 W C 2.241 178.736 176.519 -0.039 0.000 1.231 89 W CA 0.357 57.696 57.345 -0.010 0.000 1.248 89 W CB -0.481 28.915 29.460 -0.107 0.000 1.117 89 W HN 0.465 nan 8.180 nan 0.000 0.568 90 H N -0.021 119.112 119.070 0.105 0.000 2.363 90 H HA -0.065 4.532 4.556 0.070 0.000 0.301 90 H C 2.224 177.608 175.328 0.093 0.000 1.074 90 H CA 1.677 57.776 56.048 0.085 0.000 1.354 90 H CB -0.551 29.217 29.762 0.010 0.000 1.397 90 H HN 0.053 nan 8.280 nan 0.000 0.516 91 L N -0.215 121.142 121.223 0.224 0.000 2.083 91 L HA -0.152 4.230 4.340 0.070 0.000 0.209 91 L C 2.171 179.134 176.870 0.155 0.000 1.083 91 L CA 0.705 55.662 54.840 0.195 0.000 0.752 91 L CB -0.443 41.762 42.059 0.245 0.000 0.899 91 L HN 0.186 nan 8.230 nan 0.000 0.433 92 V N 0.276 120.298 119.914 0.180 0.000 2.407 92 V HA -0.269 3.893 4.120 0.070 0.000 0.248 92 V C 2.783 179.050 176.094 0.288 0.000 1.055 92 V CA 1.769 64.234 62.300 0.276 0.000 1.049 92 V CB -0.811 31.253 31.823 0.402 0.000 0.662 92 V HN 0.473 nan 8.190 nan 0.000 0.455 93 A N -0.086 122.873 122.820 0.231 0.000 1.873 93 A HA -0.231 4.132 4.320 0.070 0.000 0.215 93 A C 1.995 179.631 177.584 0.087 0.000 1.186 93 A CA 1.905 54.045 52.037 0.173 0.000 0.616 93 A CB -0.635 18.450 19.000 0.142 0.000 0.823 93 A HN 0.510 nan 8.150 nan 0.000 0.442 94 D N 0.124 120.562 120.400 0.063 0.000 2.149 94 D HA -0.138 4.545 4.640 0.070 0.000 0.198 94 D C 1.762 177.957 176.300 -0.175 0.000 0.990 94 D CA 1.170 55.150 54.000 -0.034 0.000 0.839 94 D CB -0.355 40.441 40.800 -0.006 0.000 0.948 94 D HN 0.546 nan 8.370 nan 0.000 0.460 95 I N 0.869 121.334 120.570 -0.174 0.000 2.315 95 I HA -0.190 4.022 4.170 0.070 0.000 0.248 95 I C 2.323 178.397 176.117 -0.070 0.000 1.117 95 I CA 0.869 62.000 61.300 -0.281 0.000 1.404 95 I CB -0.051 37.656 38.000 -0.490 0.000 1.071 95 I HN -0.096 nan 8.210 nan 0.000 0.419 96 E N 0.905 121.114 120.200 0.016 0.000 2.072 96 E HA -0.158 4.234 4.350 0.070 0.000 0.191 96 E C 2.310 178.852 176.600 -0.097 0.000 0.985 96 E CA 1.015 57.407 56.400 -0.014 0.000 0.801 96 E CB -0.174 29.486 29.700 -0.066 0.000 0.750 96 E HN 0.442 nan 8.360 nan 0.000 0.452 97 R N 0.333 120.779 120.500 -0.090 0.000 2.094 97 R HA -0.105 4.277 4.340 0.070 0.000 0.239 97 R C 2.663 178.853 176.300 -0.183 0.000 1.137 97 R CA 1.159 57.191 56.100 -0.113 0.000 0.943 97 R CB -0.538 29.715 30.300 -0.077 0.000 0.850 97 R HN 0.166 nan 8.270 nan 0.000 0.433 98 L N 0.109 121.200 121.223 -0.220 0.000 2.131 98 L HA -0.188 4.195 4.340 0.070 0.000 0.210 98 L C 2.824 179.549 176.870 -0.242 0.000 1.092 98 L CA 1.214 55.883 54.840 -0.286 0.000 0.759 98 L CB -0.387 41.465 42.059 -0.345 0.000 0.903 98 L HN 0.223 nan 8.230 nan 0.000 0.435 99 R N 0.117 120.480 120.500 -0.228 0.000 2.073 99 R HA -0.161 4.222 4.340 0.070 0.000 0.234 99 R C 2.200 178.232 176.300 -0.446 0.000 1.134 99 R CA 1.424 57.181 56.100 -0.571 0.000 0.952 99 R CB -0.032 29.906 30.300 -0.603 0.000 0.850 99 R HN 0.362 nan 8.270 nan 0.000 0.433 100 E N 0.547 120.565 120.200 -0.303 0.000 2.051 100 E HA -0.280 4.113 4.350 0.070 0.000 0.192 100 E C 1.974 178.438 176.600 -0.227 0.000 0.991 100 E CA 1.488 57.747 56.400 -0.237 0.000 0.799 100 E CB -0.305 29.292 29.700 -0.172 0.000 0.748 100 E HN 0.446 nan 8.360 nan 0.000 0.449 101 M N 0.833 120.282 119.600 -0.251 0.000 2.065 101 M HA -0.148 4.374 4.480 0.070 0.000 0.259 101 M C 2.194 178.325 176.300 -0.282 0.000 1.069 101 M CA 2.028 57.166 55.300 -0.270 0.000 1.110 101 M CB -0.155 32.221 32.600 -0.374 0.000 1.328 101 M HN 0.059 nan 8.290 nan 0.000 0.405 102 A N -0.076 122.550 122.820 -0.323 0.000 2.216 102 A HA 0.162 4.524 4.320 0.070 0.000 0.214 102 A C 1.529 179.004 177.584 -0.181 0.000 1.160 102 A CA 1.039 52.929 52.037 -0.244 0.000 0.725 102 A CB -1.402 17.485 19.000 -0.188 0.000 0.784 102 A HN 0.945 nan 8.150 nan 0.000 0.472 103 G N -0.814 107.859 108.800 -0.211 0.000 2.221 103 G HA2 -0.100 3.902 3.960 0.070 0.000 0.265 103 G HA3 -0.100 3.902 3.960 0.070 0.000 0.265 103 G C 0.304 175.090 174.900 -0.191 0.000 1.041 103 G CA 0.663 45.659 45.100 -0.173 0.000 0.807 103 G HN 1.855 nan 8.290 nan 0.000 0.502 104 V N -2.693 117.040 119.914 -0.302 0.000 2.481 104 V HA 0.862 5.024 4.120 0.070 0.000 0.286 104 V C 1.067 176.942 176.094 -0.365 0.000 1.042 104 V CA 0.236 62.341 62.300 -0.326 0.000 0.928 104 V CB 2.021 33.574 31.823 -0.450 0.000 0.986 104 V HN 0.243 nan 8.190 nan 0.000 0.462 105 E N 2.792 122.851 120.200 -0.236 0.000 2.140 105 E HA 0.144 4.536 4.350 0.070 0.000 0.191 105 E C 0.749 177.232 176.600 -0.195 0.000 0.973 105 E CA 1.006 57.291 56.400 -0.190 0.000 0.829 105 E CB 0.292 29.929 29.700 -0.105 0.000 0.781 105 E HN 0.893 nan 8.360 nan 0.000 0.466 106 Q N -0.561 119.142 119.800 -0.162 0.000 2.352 106 Q HA 0.408 4.791 4.340 0.070 0.000 0.270 106 Q C -1.971 174.096 176.000 0.112 0.000 1.006 106 Q CA -0.967 54.809 55.803 -0.045 0.000 0.880 106 Q CB 0.960 29.716 28.738 0.030 0.000 1.392 106 Q HN 0.148 nan 8.270 nan 0.000 0.401 107 W N 2.828 124.175 121.300 0.079 0.000 3.047 107 W HA 0.603 5.305 4.660 0.071 0.000 0.341 107 W C -2.033 174.550 176.519 0.107 0.000 1.225 107 W CA -1.496 55.904 57.345 0.091 0.000 1.150 107 W CB -0.043 29.465 29.460 0.079 0.000 1.470 107 W HN 0.616 nan 8.180 nan 0.000 0.578 108 L N 2.474 123.884 121.223 0.312 0.000 2.331 108 L HA 0.571 4.953 4.340 0.070 0.000 0.278 108 L C -0.783 176.104 176.870 0.029 0.000 1.106 108 L CA -0.632 54.300 54.840 0.154 0.000 0.824 108 L CB 0.846 43.032 42.059 0.211 0.000 1.142 108 L HN 0.267 nan 8.230 nan 0.000 0.443 109 V N 6.332 126.262 119.914 0.027 0.000 2.364 109 V HA 0.244 4.407 4.120 0.070 0.000 0.272 109 V C -0.325 175.804 176.094 0.059 0.000 1.036 109 V CA -0.236 62.045 62.300 -0.032 0.000 0.880 109 V CB 0.893 32.733 31.823 0.028 0.000 0.991 109 V HN 0.583 nan 8.190 nan 0.000 0.460 110 F N 4.089 124.002 119.950 -0.063 0.000 2.411 110 F HA 0.810 5.380 4.527 0.071 0.000 0.352 110 F C 0.466 176.150 175.800 -0.193 0.000 1.123 110 F CA -0.067 57.934 58.000 0.002 0.000 1.044 110 F CB 1.347 40.501 39.000 0.257 0.000 1.135 110 F HN 0.578 nan 8.300 nan 0.000 0.461 111 G N 3.308 111.860 108.800 -0.413 0.000 2.766 111 G HA2 0.518 4.521 3.960 0.070 0.000 0.297 111 G HA3 0.518 4.521 3.960 0.070 0.000 0.297 111 G C -1.539 173.144 174.900 -0.361 0.000 1.431 111 G CA -0.579 44.292 45.100 -0.383 0.000 1.042 111 G HN 0.976 nan 8.290 nan 0.000 0.542 112 G N -0.100 108.544 108.800 -0.260 0.000 2.482 112 G HA2 0.689 4.691 3.960 0.070 0.000 0.317 112 G HA3 0.689 4.691 3.960 0.070 0.000 0.317 112 G C 0.338 175.238 174.900 0.000 0.000 1.241 112 G CA 0.755 45.774 45.100 -0.136 0.000 0.967 112 G HN 1.730 nan 8.290 nan 0.000 0.482 113 S N -0.478 115.271 115.700 0.081 0.000 4.116 113 S HA -0.277 4.235 4.470 0.070 0.000 0.623 113 S C 1.443 176.274 174.600 0.384 0.000 1.933 113 S CA 1.571 59.940 58.200 0.283 0.000 4.224 113 S CB -1.614 61.817 63.200 0.385 0.000 0.208 113 S HN 1.337 nan 8.310 nan 0.000 0.527 114 W N 2.642 124.152 121.300 0.350 0.000 2.350 114 W HA -0.045 4.655 4.660 0.067 0.000 0.289 114 W C 1.932 178.537 176.519 0.143 0.000 1.215 114 W CA 1.604 59.174 57.345 0.375 0.000 1.236 114 W CB -1.244 28.414 29.460 0.330 0.000 1.130 114 W HN 0.685 nan 8.180 nan 0.000 0.541 115 G N 0.867 109.592 108.800 -0.124 0.000 2.450 115 G HA2 -0.363 3.639 3.960 0.070 0.000 0.220 115 G HA3 -0.363 3.639 3.960 0.070 0.000 0.220 115 G C 1.679 176.369 174.900 -0.350 0.000 1.130 115 G CA 1.776 46.653 45.100 -0.373 0.000 0.760 115 G HN 0.418 nan 8.290 nan 0.000 0.557 116 S N -0.014 115.575 115.700 -0.185 0.000 2.406 116 S HA -0.069 4.443 4.470 0.070 0.000 0.228 116 S C 2.238 176.745 174.600 -0.155 0.000 1.020 116 S CA 1.807 59.932 58.200 -0.124 0.000 0.965 116 S CB -0.567 62.627 63.200 -0.009 0.000 0.798 116 S HN 0.254 nan 8.310 nan 0.000 0.488 117 T N 2.931 117.346 114.554 -0.232 0.000 2.701 117 T HA 0.047 4.440 4.350 0.070 0.000 0.263 117 T C 1.657 176.050 174.700 -0.511 0.000 1.040 117 T CA 1.369 63.273 62.100 -0.327 0.000 1.147 117 T CB -0.601 68.056 68.868 -0.352 0.000 0.865 117 T HN 0.300 nan 8.240 nan 0.000 0.426 118 L N 1.304 121.993 121.223 -0.891 0.000 2.201 118 L HA 0.229 4.612 4.340 0.070 0.000 0.212 118 L C 2.504 179.208 176.870 -0.277 0.000 1.105 118 L CA 1.295 55.727 54.840 -0.680 0.000 0.775 118 L CB -1.007 40.554 42.059 -0.829 0.000 0.913 118 L HN 0.226 nan 8.230 nan 0.000 0.440 119 A N -0.560 122.114 122.820 -0.243 0.000 1.898 119 A HA -0.133 4.229 4.320 0.070 0.000 0.216 119 A C 2.229 179.830 177.584 0.028 0.000 1.181 119 A CA 1.834 53.835 52.037 -0.061 0.000 0.620 119 A CB -0.726 18.217 19.000 -0.094 0.000 0.819 119 A HN 0.463 nan 8.150 nan 0.000 0.442 120 L N -0.820 120.385 121.223 -0.031 0.000 2.027 120 L HA -0.166 4.216 4.340 0.070 0.000 0.206 120 L C 3.131 180.004 176.870 0.004 0.000 1.074 120 L CA 1.058 55.893 54.840 -0.009 0.000 0.745 120 L CB -0.613 41.436 42.059 -0.017 0.000 0.898 120 L HN 0.429 nan 8.230 nan 0.000 0.433 121 A N -0.609 122.207 122.820 -0.007 0.000 1.908 121 A HA -0.298 4.064 4.320 0.070 0.000 0.218 121 A C 2.205 179.884 177.584 0.158 0.000 1.181 121 A CA 1.828 53.907 52.037 0.069 0.000 0.627 121 A CB -0.904 18.044 19.000 -0.088 0.000 0.818 121 A HN 0.485 nan 8.150 nan 0.000 0.445 122 Y N 0.566 120.876 120.300 0.017 0.000 2.133 122 Y HA -0.039 4.552 4.550 0.069 0.000 0.287 122 Y C 2.687 178.642 175.900 0.091 0.000 1.134 122 Y CA 1.254 59.410 58.100 0.094 0.000 1.133 122 Y CB -0.848 37.663 38.460 0.086 0.000 0.987 122 Y HN 0.293 nan 8.280 nan 0.000 0.502 123 A N 0.355 123.147 122.820 -0.045 0.000 1.908 123 A HA -0.282 4.080 4.320 0.070 0.000 0.218 123 A C 2.085 179.572 177.584 -0.163 0.000 1.181 123 A CA 2.146 54.095 52.037 -0.148 0.000 0.627 123 A CB -0.824 18.158 19.000 -0.029 0.000 0.818 123 A HN 0.717 nan 8.150 nan 0.000 0.445 124 Q N -1.229 118.504 119.800 -0.112 0.000 2.369 124 Q HA -0.061 4.321 4.340 0.070 0.000 0.206 124 Q C 1.707 177.622 176.000 -0.142 0.000 0.963 124 Q CA 1.502 57.237 55.803 -0.114 0.000 0.894 124 Q CB -0.111 28.586 28.738 -0.068 0.000 0.965 124 Q HN 0.681 nan 8.270 nan 0.000 0.475 125 T N -0.694 113.741 114.554 -0.199 0.000 3.031 125 T HA 0.015 4.407 4.350 0.070 0.000 0.254 125 T C 0.365 174.648 174.700 -0.694 0.000 1.060 125 T CA 0.607 62.470 62.100 -0.395 0.000 1.135 125 T CB 0.237 68.887 68.868 -0.364 0.000 0.896 125 T HN 0.233 nan 8.240 nan 0.000 0.472 126 H N 0.175 119.108 119.070 -0.227 0.000 2.439 126 H HA 0.265 4.863 4.556 0.071 0.000 0.228 126 H C -2.235 172.953 175.328 -0.233 0.000 1.423 126 H CA -1.950 53.952 56.048 -0.244 0.000 1.386 126 H CB 0.984 30.544 29.762 -0.337 0.000 1.641 126 H HN 0.153 nan 8.280 nan 0.000 0.508 127 P HA -0.186 nan 4.420 nan 0.000 0.216 127 P C 1.210 178.547 177.300 0.063 0.000 1.153 127 P CA 1.421 64.521 63.100 0.001 0.000 0.858 127 P CB 0.504 32.246 31.700 0.069 0.000 0.789 128 E N -0.661 119.570 120.200 0.052 0.000 2.219 128 E HA -0.173 4.219 4.350 0.070 0.000 0.198 128 E C 1.593 178.220 176.600 0.046 0.000 0.998 128 E CA 0.938 57.366 56.400 0.047 0.000 0.818 128 E CB -0.553 29.160 29.700 0.021 0.000 0.741 128 E HN 0.220 nan 8.360 nan 0.000 0.477 129 R N 0.438 120.965 120.500 0.045 0.000 2.317 129 R HA 0.176 4.558 4.340 0.070 0.000 0.208 129 R C -0.303 176.132 176.300 0.224 0.000 0.914 129 R CA 0.082 56.228 56.100 0.078 0.000 1.060 129 R CB 0.285 30.628 30.300 0.073 0.000 1.015 129 R HN 0.046 nan 8.270 nan 0.000 0.498 130 V N 1.671 121.692 119.914 0.179 0.000 2.357 130 V HA 0.112 4.275 4.120 0.070 0.000 0.284 130 V C 1.307 177.490 176.094 0.149 0.000 1.018 130 V CA -0.299 62.133 62.300 0.220 0.000 0.841 130 V CB 1.750 33.662 31.823 0.148 0.000 0.991 130 V HN 0.174 nan 8.190 nan 0.000 0.437 131 S N 3.104 118.893 115.700 0.148 0.000 2.362 131 S HA 0.100 4.612 4.470 0.070 0.000 0.221 131 S C 0.496 175.083 174.600 -0.021 0.000 1.032 131 S CA 0.388 58.634 58.200 0.078 0.000 0.973 131 S CB 0.040 63.293 63.200 0.088 0.000 0.849 131 S HN 0.866 nan 8.310 nan 0.000 0.465 132 E N 0.197 120.340 120.200 -0.095 0.000 2.437 132 E HA 0.594 4.986 4.350 0.070 0.000 0.280 132 E C -1.584 174.916 176.600 -0.166 0.000 1.044 132 E CA -0.952 55.275 56.400 -0.289 0.000 0.826 132 E CB 1.083 30.211 29.700 -0.954 0.000 1.358 132 E HN 0.316 nan 8.360 nan 0.000 0.459 133 M N 0.777 120.298 119.600 -0.131 0.000 2.386 133 M HA 0.439 4.962 4.480 0.070 0.000 0.293 133 M C -1.139 175.182 176.300 0.035 0.000 1.120 133 M CA -1.112 54.187 55.300 -0.002 0.000 0.909 133 M CB 2.724 35.375 32.600 0.085 0.000 1.661 133 M HN 0.271 nan 8.290 nan 0.000 0.452 134 V N 4.453 124.371 119.914 0.007 0.000 2.326 134 V HA 0.445 4.607 4.120 0.070 0.000 0.281 134 V C -0.843 175.068 176.094 -0.304 0.000 1.015 134 V CA -0.640 61.618 62.300 -0.069 0.000 0.823 134 V CB 1.261 33.064 31.823 -0.033 0.000 1.009 134 V HN 0.563 nan 8.190 nan 0.000 0.436 135 L N 5.263 126.371 121.223 -0.192 0.000 2.325 135 L HA 0.741 5.123 4.340 0.070 0.000 0.278 135 L C 0.039 176.813 176.870 -0.160 0.000 1.023 135 L CA -0.190 54.541 54.840 -0.181 0.000 0.811 135 L CB 1.547 43.571 42.059 -0.058 0.000 1.249 135 L HN 0.562 nan 8.230 nan 0.000 0.431 136 R N 1.538 121.937 120.500 -0.168 0.000 2.673 136 R HA 0.524 4.906 4.340 0.070 0.000 0.281 136 R C -0.203 176.032 176.300 -0.109 0.000 0.991 136 R CA -0.020 56.004 56.100 -0.127 0.000 0.896 136 R CB 1.972 32.172 30.300 -0.166 0.000 1.201 136 R HN 0.680 nan 8.270 nan 0.000 0.457 137 G N 5.265 113.947 108.800 -0.196 0.000 2.370 137 G HA2 -0.230 3.772 3.960 0.070 0.000 0.293 137 G HA3 -0.230 3.772 3.960 0.070 0.000 0.293 137 G C 0.339 175.292 174.900 0.088 0.000 0.992 137 G CA 0.109 45.004 45.100 -0.343 0.000 1.247 137 G HN 0.459 nan 8.290 nan 0.000 0.505 138 I N 0.175 120.936 120.570 0.319 0.000 2.821 138 I HA 0.146 4.358 4.170 0.070 0.000 0.294 138 I C 0.691 177.044 176.117 0.392 0.000 1.210 138 I CA 0.168 61.657 61.300 0.314 0.000 1.430 138 I CB -0.327 37.834 38.000 0.269 0.000 1.356 138 I HN 0.325 nan 8.210 nan 0.000 0.563 139 F N 6.298 126.334 119.950 0.142 0.000 2.579 139 F HA 0.257 4.822 4.527 0.064 0.000 0.325 139 F C 0.751 176.628 175.800 0.128 0.000 1.162 139 F CA -0.604 57.483 58.000 0.146 0.000 0.946 139 F CB 1.583 40.701 39.000 0.197 0.000 1.211 139 F HN 0.571 nan 8.300 nan 0.000 0.447 140 T N 3.162 117.729 114.554 0.022 0.000 3.092 140 T HA 0.144 4.536 4.350 0.070 0.000 0.258 140 T C 0.886 175.468 174.700 -0.197 0.000 1.031 140 T CA -0.079 61.973 62.100 -0.080 0.000 0.925 140 T CB 0.391 69.268 68.868 0.016 0.000 1.036 140 T HN 0.636 nan 8.240 nan 0.000 0.544 141 L N 0.265 121.195 121.223 -0.488 0.000 4.759 141 L HA -0.158 4.225 4.340 0.070 0.000 0.419 141 L C 0.342 177.166 176.870 -0.077 0.000 1.093 141 L CA 0.657 55.273 54.840 -0.373 0.000 1.037 141 L CB -1.874 40.073 42.059 -0.186 0.000 2.095 141 L HN 0.557 nan 8.230 nan 0.000 0.739 142 R N 0.359 120.856 120.500 -0.005 0.000 2.679 142 R HA -0.033 4.349 4.340 0.070 0.000 0.268 142 R C 1.443 177.799 176.300 0.093 0.000 1.044 142 R CA 0.382 56.513 56.100 0.052 0.000 1.105 142 R CB 0.475 30.813 30.300 0.064 0.000 0.989 142 R HN 0.132 nan 8.270 nan 0.000 0.447 143 K N 2.130 122.585 120.400 0.093 0.000 2.152 143 K HA -0.272 4.090 4.320 0.070 0.000 0.206 143 K C 1.934 178.639 176.600 0.176 0.000 1.048 143 K CA 2.010 58.371 56.287 0.124 0.000 0.933 143 K CB 0.139 32.696 32.500 0.093 0.000 0.721 143 K HN 0.639 nan 8.250 nan 0.000 0.447 144 Q N -0.734 119.155 119.800 0.149 0.000 2.170 144 Q HA -0.203 4.179 4.340 0.070 0.000 0.203 144 Q C 2.082 178.248 176.000 0.277 0.000 0.976 144 Q CA 1.620 57.533 55.803 0.184 0.000 0.858 144 Q CB -0.413 28.396 28.738 0.120 0.000 0.907 144 Q HN 0.245 nan 8.270 nan 0.000 0.433 145 R N 1.662 122.314 120.500 0.253 0.000 2.090 145 R HA 0.076 4.458 4.340 0.070 0.000 0.228 145 R C 2.255 178.793 176.300 0.396 0.000 1.110 145 R CA 1.481 57.780 56.100 0.331 0.000 0.973 145 R CB -1.344 29.178 30.300 0.369 0.000 0.869 145 R HN 0.399 nan 8.270 nan 0.000 0.440 146 L N -0.736 120.687 121.223 0.332 0.000 2.156 146 L HA -0.032 4.350 4.340 0.070 0.000 0.208 146 L C 2.737 179.813 176.870 0.343 0.000 1.095 146 L CA 1.559 56.591 54.840 0.319 0.000 0.770 146 L CB -0.437 41.750 42.059 0.213 0.000 0.914 146 L HN 0.572 nan 8.230 nan 0.000 0.439 147 H N -0.348 118.862 119.070 0.234 0.000 2.357 147 H HA -0.256 4.340 4.556 0.066 0.000 0.301 147 H C 2.069 177.489 175.328 0.153 0.000 1.082 147 H CA 1.975 58.134 56.048 0.186 0.000 1.342 147 H CB -0.133 29.726 29.762 0.163 0.000 1.389 147 H HN 0.406 nan 8.280 nan 0.000 0.511 148 W N 0.257 121.641 121.300 0.141 0.000 2.335 148 W HA -0.299 4.375 4.660 0.024 0.000 0.311 148 W C 1.060 177.578 176.519 -0.001 0.000 1.213 148 W CA 1.586 58.968 57.345 0.063 0.000 1.274 148 W CB -0.800 28.718 29.460 0.095 0.000 1.148 148 W HN 0.314 nan 8.180 nan 0.000 0.498 149 Y N -0.613 119.490 120.300 -0.327 0.000 2.490 149 Y HA -0.055 4.532 4.550 0.062 0.000 0.285 149 Y C 1.032 176.484 175.900 -0.747 0.000 1.117 149 Y CA 1.222 58.955 58.100 -0.611 0.000 1.262 149 Y CB -0.649 37.495 38.460 -0.528 0.000 1.043 149 Y HN -0.071 nan 8.280 nan 0.000 0.553 150 Y N -1.898 118.302 120.300 -0.167 0.000 2.588 150 Y HA 0.226 4.816 4.550 0.067 0.000 0.247 150 Y C 1.714 177.582 175.900 -0.054 0.000 1.157 150 Y CA -0.128 57.881 58.100 -0.151 0.000 1.215 150 Y CB 0.537 38.975 38.460 -0.038 0.000 1.245 150 Y HN 0.031 nan 8.280 nan 0.000 0.534 151 Q N 0.357 120.027 119.800 -0.216 0.000 2.534 151 Q HA 0.199 4.581 4.340 0.070 0.000 0.207 151 Q C -0.988 174.763 176.000 -0.416 0.000 0.735 151 Q CA 0.842 56.520 55.803 -0.208 0.000 0.904 151 Q CB 1.128 29.644 28.738 -0.370 0.000 1.294 151 Q HN 0.163 nan 8.270 nan 0.000 0.553 152 D N -1.256 118.733 120.400 -0.685 0.000 2.688 152 D HA 0.530 5.212 4.640 0.070 0.000 0.210 152 D C -0.136 175.892 176.300 -0.453 0.000 1.333 152 D CA 0.493 54.183 54.000 -0.517 0.000 0.920 152 D CB 0.920 41.587 40.800 -0.222 0.000 1.554 152 D HN 0.317 nan 8.370 nan 0.000 0.579 153 G N 2.191 110.614 108.800 -0.629 0.000 2.467 153 G HA2 0.218 4.220 3.960 0.070 0.000 0.103 153 G HA3 0.218 4.220 3.960 0.070 0.000 0.103 153 G C 1.119 175.274 174.900 -1.242 0.000 1.456 153 G CA 0.373 44.959 45.100 -0.857 0.000 1.071 153 G HN 0.827 nan 8.290 nan 0.000 0.307 154 A N 1.245 123.048 122.820 -1.694 0.000 2.019 154 A HA 0.123 4.485 4.320 0.070 0.000 0.219 154 A C 2.619 180.165 177.584 -0.064 0.000 1.164 154 A CA 3.167 54.851 52.037 -0.587 0.000 0.644 154 A CB -0.890 17.956 19.000 -0.257 0.000 0.805 154 A HN 1.494 nan 8.150 nan 0.000 0.449 155 S N 0.250 115.631 115.700 -0.531 0.000 2.402 155 S HA -0.226 4.286 4.470 0.070 0.000 0.233 155 S C 1.782 176.255 174.600 -0.211 0.000 1.030 155 S CA 1.378 59.206 58.200 -0.620 0.000 1.003 155 S CB -0.487 61.760 63.200 -1.587 0.000 0.813 155 S HN 0.676 nan 8.310 nan 0.000 0.477 156 R N -0.510 119.853 120.500 -0.228 0.000 2.307 156 R HA 0.224 4.606 4.340 0.070 0.000 0.199 156 R C 1.018 177.115 176.300 -0.339 0.000 1.000 156 R CA 0.711 56.666 56.100 -0.242 0.000 1.023 156 R CB -0.235 29.889 30.300 -0.294 0.000 0.908 156 R HN 0.493 nan 8.270 nan 0.000 0.473 157 F N -1.248 118.625 119.950 -0.128 0.000 2.582 157 F HA 0.158 4.721 4.527 0.060 0.000 0.290 157 F C 0.456 175.907 175.800 -0.583 0.000 1.115 157 F CA 0.337 58.133 58.000 -0.340 0.000 1.445 157 F CB 0.549 39.314 39.000 -0.391 0.000 1.126 157 F HN -0.171 nan 8.300 nan 0.000 0.574 158 F N 0.674 120.742 119.950 0.197 0.000 2.597 158 F HA 0.334 4.900 4.527 0.065 0.000 0.336 158 F C -1.755 174.180 175.800 0.225 0.000 1.432 158 F CA -2.291 55.828 58.000 0.198 0.000 1.120 158 F CB -0.080 39.053 39.000 0.223 0.000 1.253 158 F HN -0.229 nan 8.300 nan 0.000 0.546 159 P HA -0.243 nan 4.420 nan 0.000 0.216 159 P C 1.360 178.793 177.300 0.221 0.000 1.150 159 P CA 1.723 64.940 63.100 0.194 0.000 0.837 159 P CB 0.281 32.025 31.700 0.074 0.000 0.786 160 E N 1.460 121.778 120.200 0.196 0.000 2.208 160 E HA -0.156 4.236 4.350 0.070 0.000 0.193 160 E C 1.563 178.284 176.600 0.203 0.000 0.988 160 E CA 1.132 57.630 56.400 0.163 0.000 0.828 160 E CB -0.502 29.274 29.700 0.127 0.000 0.763 160 E HN 0.296 nan 8.360 nan 0.000 0.478 161 K N -0.159 120.432 120.400 0.318 0.000 2.211 161 K HA 0.018 4.380 4.320 0.070 0.000 0.201 161 K C 1.956 178.767 176.600 0.353 0.000 1.052 161 K CA 0.615 57.112 56.287 0.350 0.000 0.973 161 K CB -0.223 32.544 32.500 0.445 0.000 0.766 161 K HN 0.203 nan 8.250 nan 0.000 0.466 162 W N 2.687 124.051 121.300 0.107 0.000 2.465 162 W HA -0.142 4.568 4.660 0.084 0.000 0.268 162 W C 1.331 177.762 176.519 -0.147 0.000 1.242 162 W CA 1.156 58.366 57.345 -0.225 0.000 1.248 162 W CB 0.320 29.623 29.460 -0.261 0.000 1.118 162 W HN 0.189 nan 8.180 nan 0.000 0.587 163 E N 0.347 120.566 120.200 0.032 0.000 2.150 163 E HA -0.205 4.188 4.350 0.070 0.000 0.193 163 E C 2.248 178.779 176.600 -0.115 0.000 0.985 163 E CA 1.234 57.600 56.400 -0.058 0.000 0.814 163 E CB -0.027 29.689 29.700 0.028 0.000 0.752 163 E HN 0.200 nan 8.360 nan 0.000 0.466 164 R N -0.417 120.044 120.500 -0.064 0.000 2.090 164 R HA -0.057 4.325 4.340 0.070 0.000 0.228 164 R C 2.346 178.579 176.300 -0.112 0.000 1.110 164 R CA 1.091 57.164 56.100 -0.046 0.000 0.973 164 R CB -0.088 30.231 30.300 0.031 0.000 0.869 164 R HN 0.110 nan 8.270 nan 0.000 0.440 165 V N 1.557 121.314 119.914 -0.261 0.000 2.407 165 V HA -0.197 3.966 4.120 0.070 0.000 0.248 165 V C 2.115 178.004 176.094 -0.341 0.000 1.055 165 V CA 1.544 63.626 62.300 -0.364 0.000 1.049 165 V CB -0.314 30.969 31.823 -0.900 0.000 0.662 165 V HN 0.305 nan 8.190 nan 0.000 0.455 166 L N 0.602 121.521 121.223 -0.508 0.000 2.418 166 L HA -0.032 4.350 4.340 0.070 0.000 0.218 166 L C 2.649 179.411 176.870 -0.181 0.000 1.125 166 L CA 1.002 55.624 54.840 -0.363 0.000 0.835 166 L CB -0.661 41.140 42.059 -0.429 0.000 0.953 166 L HN 0.531 nan 8.230 nan 0.000 0.454 167 S N 1.590 117.207 115.700 -0.139 0.000 2.387 167 S HA -0.235 4.277 4.470 0.070 0.000 0.230 167 S C 1.814 176.371 174.600 -0.072 0.000 1.035 167 S CA 1.596 59.747 58.200 -0.082 0.000 1.014 167 S CB -0.785 62.384 63.200 -0.051 0.000 0.836 167 S HN 0.653 nan 8.310 nan 0.000 0.466 168 I N -1.184 119.338 120.570 -0.080 0.000 3.684 168 I HA 0.365 4.577 4.170 0.070 0.000 0.304 168 I C 0.123 176.168 176.117 -0.119 0.000 1.278 168 I CA -0.194 61.049 61.300 -0.096 0.000 1.272 168 I CB -0.317 37.612 38.000 -0.118 0.000 1.029 168 I HN 0.156 nan 8.210 nan 0.000 0.458 169 L N 1.972 123.125 121.223 -0.116 0.000 2.343 169 L HA 0.422 4.804 4.340 0.070 0.000 0.275 169 L C 0.750 177.577 176.870 -0.072 0.000 1.056 169 L CA -0.681 54.096 54.840 -0.105 0.000 0.804 169 L CB 1.605 43.607 42.059 -0.095 0.000 1.203 169 L HN 0.274 nan 8.230 nan 0.000 0.440 170 S N -0.369 115.296 115.700 -0.059 0.000 2.624 170 S HA 0.081 4.593 4.470 0.070 0.000 0.263 170 S C 0.682 175.263 174.600 -0.030 0.000 1.287 170 S CA -0.681 57.495 58.200 -0.040 0.000 0.990 170 S CB 1.242 64.422 63.200 -0.034 0.000 0.950 170 S HN 0.645 nan 8.310 nan 0.000 0.561 171 D N 0.690 121.077 120.400 -0.020 0.000 2.158 171 D HA -0.133 4.549 4.640 0.070 0.000 0.197 171 D C 1.147 177.446 176.300 -0.002 0.000 0.995 171 D CA 1.419 55.413 54.000 -0.010 0.000 0.846 171 D CB -0.192 40.605 40.800 -0.005 0.000 0.941 171 D HN 0.607 nan 8.370 nan 0.000 0.456 172 D N 0.543 120.941 120.400 -0.003 0.000 2.149 172 D HA -0.094 4.588 4.640 0.070 0.000 0.201 172 D C 1.850 178.155 176.300 0.008 0.000 0.972 172 D CA 0.576 54.579 54.000 0.004 0.000 0.835 172 D CB -0.129 40.671 40.800 0.001 0.000 0.966 172 D HN 0.421 nan 8.370 nan 0.000 0.476 173 E N 0.722 120.920 120.200 -0.003 0.000 2.150 173 E HA -0.075 4.317 4.350 0.070 0.000 0.193 173 E C 2.014 178.625 176.600 0.019 0.000 0.985 173 E CA 0.348 56.748 56.400 0.000 0.000 0.814 173 E CB 0.015 29.698 29.700 -0.029 0.000 0.752 173 E HN 0.231 nan 8.360 nan 0.000 0.466 174 R N 0.968 121.473 120.500 0.008 0.000 2.241 174 R HA -0.092 4.290 4.340 0.070 0.000 0.224 174 R C 1.828 178.162 176.300 0.057 0.000 1.101 174 R CA 0.773 56.883 56.100 0.017 0.000 0.995 174 R CB -0.123 30.176 30.300 -0.001 0.000 0.870 174 R HN 0.075 nan 8.270 nan 0.000 0.463 175 K N 0.020 120.455 120.400 0.057 0.000 2.366 175 K HA -0.047 4.315 4.320 0.070 0.000 0.198 175 K C 0.294 176.953 176.600 0.098 0.000 1.044 175 K CA 0.592 56.924 56.287 0.076 0.000 0.973 175 K CB 0.288 32.825 32.500 0.061 0.000 0.767 175 K HN 0.002 nan 8.250 nan 0.000 0.475 176 D N 0.258 120.716 120.400 0.096 0.000 2.527 176 D HA 0.040 4.722 4.640 0.070 0.000 0.242 176 D C 0.685 177.068 176.300 0.138 0.000 1.285 176 D CA -0.100 53.971 54.000 0.118 0.000 0.886 176 D CB 0.974 41.831 40.800 0.096 0.000 1.402 176 D HN -0.281 nan 8.370 nan 0.000 0.528 177 V N 2.936 122.953 119.914 0.172 0.000 2.332 177 V HA -0.235 3.927 4.120 0.070 0.000 0.248 177 V C 2.580 178.870 176.094 0.326 0.000 1.055 177 V CA 1.389 63.828 62.300 0.231 0.000 1.038 177 V CB -0.358 31.575 31.823 0.183 0.000 0.651 177 V HN 0.590 nan 8.190 nan 0.000 0.450 178 I N 0.412 121.149 120.570 0.279 0.000 2.127 178 I HA -0.286 3.926 4.170 0.070 0.000 0.241 178 I C 2.715 178.939 176.117 0.178 0.000 1.075 178 I CA 1.711 63.179 61.300 0.280 0.000 1.334 178 I CB -0.669 37.471 38.000 0.233 0.000 1.040 178 I HN 0.306 nan 8.210 nan 0.000 0.405 179 A N 0.700 123.594 122.820 0.123 0.000 1.908 179 A HA -0.210 4.152 4.320 0.070 0.000 0.218 179 A C 2.539 180.156 177.584 0.054 0.000 1.181 179 A CA 2.054 54.127 52.037 0.060 0.000 0.627 179 A CB -0.928 18.099 19.000 0.046 0.000 0.818 179 A HN 0.466 nan 8.150 nan 0.000 0.445 180 A N -1.486 121.385 122.820 0.086 0.000 1.883 180 A HA -0.125 4.237 4.320 0.070 0.000 0.217 180 A C 2.100 179.670 177.584 -0.024 0.000 1.186 180 A CA 1.672 53.724 52.037 0.025 0.000 0.624 180 A CB -0.880 18.137 19.000 0.029 0.000 0.822 180 A HN 0.577 nan 8.150 nan 0.000 0.444 181 Y N -0.427 119.867 120.300 -0.009 0.000 2.333 181 Y HA -0.164 4.428 4.550 0.070 0.000 0.290 181 Y C 2.536 178.347 175.900 -0.147 0.000 1.144 181 Y CA 1.739 59.803 58.100 -0.059 0.000 1.228 181 Y CB -0.227 38.228 38.460 -0.008 0.000 0.985 181 Y HN 0.360 nan 8.280 nan 0.000 0.542 182 R N 0.495 120.990 120.500 -0.008 0.000 2.091 182 R HA -0.167 4.215 4.340 0.070 0.000 0.238 182 R C 1.950 178.210 176.300 -0.066 0.000 1.136 182 R CA 1.639 57.696 56.100 -0.071 0.000 0.959 182 R CB -0.409 29.856 30.300 -0.058 0.000 0.856 182 R HN 0.208 nan 8.270 nan 0.000 0.437 183 Q N 0.283 120.047 119.800 -0.059 0.000 2.046 183 Q HA -0.099 4.283 4.340 0.070 0.000 0.200 183 Q C 2.222 178.174 176.000 -0.079 0.000 0.975 183 Q CA 1.742 57.509 55.803 -0.061 0.000 0.836 183 Q CB -0.272 28.431 28.738 -0.059 0.000 0.896 183 Q HN 0.428 nan 8.270 nan 0.000 0.428 184 R N 0.166 120.596 120.500 -0.116 0.000 2.075 184 R HA 0.001 4.383 4.340 0.070 0.000 0.232 184 R C 2.433 178.676 176.300 -0.096 0.000 1.126 184 R CA 0.751 56.775 56.100 -0.127 0.000 0.963 184 R CB -0.284 29.887 30.300 -0.215 0.000 0.858 184 R HN 0.189 nan 8.270 nan 0.000 0.435 185 L N 0.400 121.563 121.223 -0.100 0.000 2.275 185 L HA -0.066 4.316 4.340 0.070 0.000 0.215 185 L C 1.533 178.354 176.870 -0.083 0.000 1.119 185 L CA 1.123 55.903 54.840 -0.100 0.000 0.790 185 L CB -0.212 41.750 42.059 -0.162 0.000 0.919 185 L HN 0.305 nan 8.230 nan 0.000 0.443 186 T N -4.892 109.621 114.554 -0.069 0.000 3.248 186 T HA 0.144 4.536 4.350 0.070 0.000 0.271 186 T C 0.506 175.182 174.700 -0.040 0.000 1.005 186 T CA -0.326 61.744 62.100 -0.050 0.000 0.902 186 T CB 0.256 69.103 68.868 -0.034 0.000 1.102 186 T HN 0.057 nan 8.240 nan 0.000 0.548 187 S N 0.410 116.083 115.700 -0.044 0.000 2.592 187 S HA 0.592 5.104 4.470 0.070 0.000 0.271 187 S C 1.658 176.242 174.600 -0.028 0.000 1.326 187 S CA -0.095 58.083 58.200 -0.037 0.000 1.024 187 S CB 0.697 63.872 63.200 -0.043 0.000 0.921 187 S HN 0.537 nan 8.310 nan 0.000 0.527 188 A N 2.253 125.059 122.820 -0.022 0.000 2.119 188 A HA 0.115 4.477 4.320 0.070 0.000 0.216 188 A C 0.781 178.356 177.584 -0.015 0.000 1.152 188 A CA 0.607 52.634 52.037 -0.017 0.000 0.708 188 A CB -0.345 18.646 19.000 -0.014 0.000 0.805 188 A HN 0.818 nan 8.150 nan 0.000 0.460 189 D N 0.032 120.421 120.400 -0.018 0.000 2.380 189 D HA 0.200 4.882 4.640 0.070 0.000 0.230 189 D C -1.464 174.828 176.300 -0.013 0.000 1.154 189 D CA -2.280 51.712 54.000 -0.015 0.000 0.859 189 D CB 1.307 42.097 40.800 -0.017 0.000 1.045 189 D HN 0.088 nan 8.370 nan 0.000 0.495 190 P HA -0.181 nan 4.420 nan 0.000 0.219 190 P C 1.045 178.348 177.300 0.004 0.000 1.146 190 P CA 0.927 64.028 63.100 0.000 0.000 0.808 190 P CB 0.540 32.243 31.700 0.006 0.000 0.779 191 Q N -0.265 119.536 119.800 0.002 0.000 2.167 191 Q HA -0.047 4.335 4.340 0.070 0.000 0.202 191 Q C 2.358 178.358 176.000 0.000 0.000 0.970 191 Q CA 1.019 56.825 55.803 0.005 0.000 0.855 191 Q CB -1.031 27.709 28.738 0.002 0.000 0.911 191 Q HN 0.226 nan 8.270 nan 0.000 0.438 192 V N 1.126 121.033 119.914 -0.012 0.000 2.453 192 V HA -0.231 3.932 4.120 0.070 0.000 0.247 192 V C 2.341 178.419 176.094 -0.026 0.000 1.048 192 V CA 1.484 63.768 62.300 -0.026 0.000 1.049 192 V CB -0.459 31.341 31.823 -0.039 0.000 0.672 192 V HN 0.344 nan 8.190 nan 0.000 0.457 193 Q N -0.664 119.125 119.800 -0.019 0.000 2.020 193 Q HA -0.233 4.149 4.340 0.070 0.000 0.202 193 Q C 2.300 178.308 176.000 0.013 0.000 0.982 193 Q CA 1.837 57.630 55.803 -0.017 0.000 0.838 193 Q CB -0.304 28.424 28.738 -0.016 0.000 0.899 193 Q HN 0.491 nan 8.270 nan 0.000 0.423 194 L N 1.137 122.377 121.223 0.029 0.000 2.083 194 L HA -0.182 4.200 4.340 0.070 0.000 0.209 194 L C 2.171 179.088 176.870 0.077 0.000 1.083 194 L CA 1.763 56.639 54.840 0.059 0.000 0.752 194 L CB -0.397 41.696 42.059 0.055 0.000 0.899 194 L HN 0.223 nan 8.230 nan 0.000 0.433 195 E N -0.612 119.619 120.200 0.053 0.000 2.051 195 E HA -0.258 4.134 4.350 0.070 0.000 0.192 195 E C 2.073 178.733 176.600 0.099 0.000 0.991 195 E CA 1.266 57.702 56.400 0.060 0.000 0.799 195 E CB -0.152 29.560 29.700 0.021 0.000 0.748 195 E HN 0.597 nan 8.360 nan 0.000 0.449 196 A N 1.168 124.032 122.820 0.074 0.000 1.898 196 A HA -0.067 4.295 4.320 0.070 0.000 0.216 196 A C 2.387 180.170 177.584 0.332 0.000 1.181 196 A CA 1.741 53.872 52.037 0.157 0.000 0.620 196 A CB -0.725 18.258 19.000 -0.029 0.000 0.819 196 A HN 0.414 nan 8.150 nan 0.000 0.442 197 A N 0.001 122.942 122.820 0.201 0.000 1.883 197 A HA -0.208 4.154 4.320 0.070 0.000 0.217 197 A C 2.129 179.905 177.584 0.321 0.000 1.186 197 A CA 1.937 54.101 52.037 0.212 0.000 0.624 197 A CB -0.477 18.596 19.000 0.121 0.000 0.822 197 A HN 0.548 nan 8.150 nan 0.000 0.444 198 K N -0.531 120.030 120.400 0.268 0.000 2.002 198 K HA -0.078 4.284 4.320 0.070 0.000 0.209 198 K C 1.966 178.756 176.600 0.317 0.000 1.048 198 K CA 1.490 57.944 56.287 0.278 0.000 0.930 198 K CB -0.455 32.165 32.500 0.199 0.000 0.714 198 K HN 0.465 nan 8.250 nan 0.000 0.438 199 L N 0.183 121.590 121.223 0.306 0.000 1.989 199 L HA -0.232 4.150 4.340 0.070 0.000 0.211 199 L C 2.535 179.609 176.870 0.340 0.000 1.071 199 L CA 1.300 56.316 54.840 0.293 0.000 0.749 199 L CB -0.581 41.659 42.059 0.301 0.000 0.890 199 L HN 0.503 nan 8.230 nan 0.000 0.431 200 W N 0.864 122.270 121.300 0.177 0.000 2.338 200 W HA -0.212 4.491 4.660 0.072 0.000 0.304 200 W C 2.432 179.148 176.519 0.328 0.000 1.212 200 W CA 2.007 59.407 57.345 0.091 0.000 1.264 200 W CB -0.315 29.132 29.460 -0.022 0.000 1.142 200 W HN 0.138 nan 8.180 nan 0.000 0.512 201 S N 0.614 116.740 115.700 0.710 0.000 2.371 201 S HA -0.148 4.365 4.470 0.070 0.000 0.224 201 S C 1.888 176.795 174.600 0.512 0.000 1.029 201 S CA 1.452 60.127 58.200 0.792 0.000 0.978 201 S CB -0.636 63.051 63.200 0.812 0.000 0.833 201 S HN 0.099 nan 8.310 nan 0.000 0.466 202 V N 1.866 121.994 119.914 0.358 0.000 2.427 202 V HA -0.165 3.997 4.120 0.070 0.000 0.248 202 V C 1.960 178.088 176.094 0.057 0.000 1.051 202 V CA 1.425 63.829 62.300 0.174 0.000 1.048 202 V CB -0.735 31.194 31.823 0.177 0.000 0.666 202 V HN 0.734 nan 8.190 nan 0.000 0.456 203 W N 1.500 122.765 121.300 -0.058 0.000 2.318 203 W HA -0.291 4.407 4.660 0.064 0.000 0.313 203 W C 2.273 178.636 176.519 -0.260 0.000 1.221 203 W CA 2.319 59.559 57.345 -0.176 0.000 1.266 203 W CB -0.104 29.220 29.460 -0.227 0.000 1.150 203 W HN 0.419 nan 8.180 nan 0.000 0.496 204 E N 0.034 120.041 120.200 -0.322 0.000 2.072 204 E HA -0.095 4.297 4.350 0.070 0.000 0.191 204 E C 2.489 178.765 176.600 -0.540 0.000 0.985 204 E CA 1.655 57.835 56.400 -0.368 0.000 0.801 204 E CB -0.837 28.986 29.700 0.205 0.000 0.750 204 E HN 0.255 nan 8.360 nan 0.000 0.452 205 G N 0.639 108.957 108.800 -0.804 0.000 2.442 205 G HA2 -0.274 3.728 3.960 0.070 0.000 0.219 205 G HA3 -0.274 3.728 3.960 0.070 0.000 0.219 205 G C 1.163 175.617 174.900 -0.743 0.000 1.141 205 G CA 0.878 45.069 45.100 -1.515 0.000 0.763 205 G HN 0.333 nan 8.290 nan 0.000 0.554 206 E N -0.316 119.565 120.200 -0.532 0.000 2.479 206 E HA 0.051 4.443 4.350 0.070 0.000 0.193 206 E C 1.625 177.884 176.600 -0.569 0.000 1.049 206 E CA 0.749 56.901 56.400 -0.413 0.000 0.870 206 E CB 0.311 29.847 29.700 -0.275 0.000 0.944 206 E HN 0.546 nan 8.360 nan 0.000 0.492 207 T N -3.314 110.806 114.554 -0.724 0.000 3.111 207 T HA 0.125 4.517 4.350 0.070 0.000 0.284 207 T C 1.179 175.617 174.700 -0.436 0.000 0.983 207 T CA -0.299 61.269 62.100 -0.887 0.000 0.900 207 T CB 0.604 68.627 68.868 -1.408 0.000 1.132 207 T HN 0.014 nan 8.240 nan 0.000 0.531 208 V N 2.686 122.422 119.914 -0.296 0.000 3.608 208 V HA 0.296 4.459 4.120 0.070 0.000 0.269 208 V C 0.577 176.666 176.094 -0.008 0.000 1.245 208 V CA 1.306 63.552 62.300 -0.091 0.000 1.138 208 V CB -0.378 31.444 31.823 -0.002 0.000 0.841 208 V HN 0.808 nan 8.190 nan 0.000 0.451 209 T N -3.288 111.233 114.554 -0.054 0.000 2.908 209 T HA 0.432 4.824 4.350 0.070 0.000 0.290 209 T C 0.520 175.226 174.700 0.010 0.000 1.034 209 T CA -0.192 61.897 62.100 -0.018 0.000 1.010 209 T CB 2.074 70.920 68.868 -0.037 0.000 1.068 209 T HN 0.010 nan 8.240 nan 0.000 0.481 210 L N 1.377 122.611 121.223 0.019 0.000 1.989 210 L HA 0.243 4.625 4.340 0.070 0.000 0.211 210 L C 0.483 177.363 176.870 0.018 0.000 1.071 210 L CA 1.668 56.524 54.840 0.026 0.000 0.749 210 L CB -0.399 41.666 42.059 0.009 0.000 0.890 210 L HN 0.632 nan 8.230 nan 0.000 0.431 211 L N 0.345 121.568 121.223 -0.000 0.000 2.334 211 L HA 0.401 4.783 4.340 0.070 0.000 0.272 211 L C -2.066 174.803 176.870 -0.001 0.000 1.020 211 L CA -2.207 52.633 54.840 -0.001 0.000 0.812 211 L CB 0.936 42.986 42.059 -0.016 0.000 1.264 211 L HN -0.002 nan 8.230 nan 0.000 0.439 212 P HA 0.086 nan 4.420 nan 0.000 0.271 212 P C -1.059 176.231 177.300 -0.017 0.000 1.218 212 P CA -0.189 62.908 63.100 -0.004 0.000 0.780 212 P CB 1.153 32.861 31.700 0.014 0.000 0.901 213 S N 1.447 117.131 115.700 -0.027 0.000 2.549 213 S HA 0.422 4.934 4.470 0.070 0.000 0.280 213 S C 0.911 175.502 174.600 -0.016 0.000 1.109 213 S CA -1.008 57.179 58.200 -0.023 0.000 0.905 213 S CB 2.181 65.364 63.200 -0.029 0.000 1.081 213 S HN 0.331 nan 8.310 nan 0.000 0.477 214 R N 1.049 121.543 120.500 -0.009 0.000 2.120 214 R HA -0.080 4.302 4.340 0.070 0.000 0.234 214 R C 2.063 178.368 176.300 0.009 0.000 1.123 214 R CA 1.399 57.499 56.100 -0.001 0.000 0.975 214 R CB -0.361 29.938 30.300 -0.002 0.000 0.866 214 R HN 0.910 nan 8.270 nan 0.000 0.446 215 E N 1.519 121.724 120.200 0.008 0.000 2.187 215 E HA -0.256 4.136 4.350 0.070 0.000 0.199 215 E C 1.669 178.323 176.600 0.089 0.000 1.004 215 E CA 1.854 58.273 56.400 0.032 0.000 0.813 215 E CB -0.013 29.705 29.700 0.030 0.000 0.736 215 E HN 0.377 nan 8.360 nan 0.000 0.468 216 S N 0.059 115.791 115.700 0.052 0.000 2.440 216 S HA -0.128 4.384 4.470 0.070 0.000 0.240 216 S C 2.052 176.725 174.600 0.121 0.000 1.014 216 S CA 1.030 59.247 58.200 0.029 0.000 0.980 216 S CB -0.309 62.828 63.200 -0.106 0.000 0.775 216 S HN 0.423 nan 8.310 nan 0.000 0.499 217 A N 2.010 124.883 122.820 0.089 0.000 2.066 217 A HA 0.047 4.410 4.320 0.070 0.000 0.218 217 A C 2.435 180.076 177.584 0.096 0.000 1.157 217 A CA 1.463 53.552 52.037 0.087 0.000 0.670 217 A CB -1.068 17.961 19.000 0.048 0.000 0.804 217 A HN 0.860 nan 8.150 nan 0.000 0.453 218 S N -1.140 114.599 115.700 0.064 0.000 2.474 218 S HA -0.071 4.441 4.470 0.070 0.000 0.235 218 S C 1.317 175.807 174.600 -0.184 0.000 0.997 218 S CA 0.856 59.005 58.200 -0.084 0.000 0.949 218 S CB -0.761 62.319 63.200 -0.200 0.000 0.766 218 S HN 0.354 nan 8.310 nan 0.000 0.517 219 F N 2.201 122.047 119.950 -0.174 0.000 2.771 219 F HA 0.303 4.873 4.527 0.072 0.000 0.299 219 F C 2.273 178.181 175.800 0.180 0.000 1.177 219 F CA 0.295 58.266 58.000 -0.048 0.000 1.450 219 F CB -0.427 38.600 39.000 0.044 0.000 1.114 219 F HN 0.428 nan 8.300 nan 0.000 0.587 220 G N -0.935 108.020 108.800 0.259 0.000 2.986 220 G HA2 0.001 4.003 3.960 0.070 0.000 0.213 220 G HA3 0.001 4.003 3.960 0.070 0.000 0.213 220 G C 0.342 175.354 174.900 0.187 0.000 1.156 220 G CA -0.274 44.964 45.100 0.229 0.000 0.763 220 G HN 0.214 nan 8.290 nan 0.000 0.547 221 E N 1.262 121.552 120.200 0.150 0.000 2.480 221 E HA 0.031 4.423 4.350 0.070 0.000 0.258 221 E C 0.434 177.141 176.600 0.179 0.000 0.984 221 E CA -0.344 56.130 56.400 0.123 0.000 0.930 221 E CB 0.791 30.530 29.700 0.066 0.000 0.936 221 E HN 0.095 nan 8.360 nan 0.000 0.466 222 D N 3.315 123.791 120.400 0.127 0.000 2.160 222 D HA -0.223 4.459 4.640 0.070 0.000 0.189 222 D C 1.064 177.448 176.300 0.141 0.000 1.003 222 D CA 1.445 55.518 54.000 0.122 0.000 0.846 222 D CB -0.054 40.792 40.800 0.077 0.000 0.949 222 D HN 0.470 nan 8.370 nan 0.000 0.446 223 D N -0.629 119.840 120.400 0.115 0.000 2.097 223 D HA -0.137 4.545 4.640 0.070 0.000 0.195 223 D C 1.939 178.387 176.300 0.246 0.000 0.989 223 D CA 0.472 54.542 54.000 0.117 0.000 0.827 223 D CB -0.533 40.244 40.800 -0.038 0.000 0.966 223 D HN 0.219 nan 8.370 nan 0.000 0.456 224 F N 1.698 121.703 119.950 0.091 0.000 2.102 224 F HA -0.130 4.439 4.527 0.069 0.000 0.298 224 F C 2.226 178.102 175.800 0.127 0.000 1.105 224 F CA 1.749 59.792 58.000 0.072 0.000 1.239 224 F CB -0.306 38.651 39.000 -0.071 0.000 0.991 224 F HN -0.063 nan 8.300 nan 0.000 0.474 225 A N 1.307 124.258 122.820 0.219 0.000 1.908 225 A HA -0.174 4.188 4.320 0.070 0.000 0.218 225 A C 2.353 180.004 177.584 0.112 0.000 1.181 225 A CA 1.695 53.862 52.037 0.217 0.000 0.627 225 A CB -1.310 17.883 19.000 0.321 0.000 0.818 225 A HN 0.565 nan 8.150 nan 0.000 0.445 226 L N -0.587 120.695 121.223 0.098 0.000 2.012 226 L HA -0.203 4.179 4.340 0.070 0.000 0.210 226 L C 2.725 179.564 176.870 -0.051 0.000 1.073 226 L CA 2.431 57.303 54.840 0.053 0.000 0.748 226 L CB -1.021 41.107 42.059 0.115 0.000 0.891 226 L HN 0.432 nan 8.230 nan 0.000 0.431 227 A N -1.175 121.580 122.820 -0.108 0.000 1.930 227 A HA -0.227 4.135 4.320 0.070 0.000 0.215 227 A C 2.146 179.610 177.584 -0.200 0.000 1.176 227 A CA 1.033 52.913 52.037 -0.262 0.000 0.632 227 A CB -0.796 17.942 19.000 -0.437 0.000 0.819 227 A HN 0.489 nan 8.150 nan 0.000 0.445 228 F N 0.838 120.535 119.950 -0.421 0.000 2.075 228 F HA -0.106 4.464 4.527 0.071 0.000 0.297 228 F C 2.602 178.287 175.800 -0.193 0.000 1.113 228 F CA 1.470 59.238 58.000 -0.387 0.000 1.218 228 F CB -0.155 38.464 39.000 -0.635 0.000 0.984 228 F HN 0.273 nan 8.300 nan 0.000 0.472 229 A N 0.754 123.513 122.820 -0.102 0.000 1.858 229 A HA -0.195 4.167 4.320 0.070 0.000 0.216 229 A C 2.233 179.480 177.584 -0.561 0.000 1.190 229 A CA 1.781 53.565 52.037 -0.422 0.000 0.617 229 A CB -0.834 18.010 19.000 -0.260 0.000 0.827 229 A HN 0.441 nan 8.150 nan 0.000 0.443 230 R N -0.514 119.782 120.500 -0.340 0.000 2.083 230 R HA -0.119 4.263 4.340 0.070 0.000 0.237 230 R C 2.056 178.204 176.300 -0.254 0.000 1.137 230 R CA 1.795 57.724 56.100 -0.284 0.000 0.951 230 R CB -0.586 29.593 30.300 -0.202 0.000 0.851 230 R HN 0.594 nan 8.270 nan 0.000 0.434 231 I N 0.513 120.932 120.570 -0.252 0.000 2.233 231 I HA -0.208 4.004 4.170 0.070 0.000 0.243 231 I C 2.329 178.275 176.117 -0.285 0.000 1.093 231 I CA 1.247 62.446 61.300 -0.169 0.000 1.380 231 I CB -0.336 37.543 38.000 -0.202 0.000 1.067 231 I HN 0.224 nan 8.210 nan 0.000 0.413 232 E N 0.899 120.768 120.200 -0.552 0.000 2.038 232 E HA -0.266 4.126 4.350 0.070 0.000 0.195 232 E C 1.997 177.998 176.600 -0.999 0.000 1.000 232 E CA 1.313 57.194 56.400 -0.864 0.000 0.803 232 E CB -0.248 29.077 29.700 -0.626 0.000 0.750 232 E HN 0.409 nan 8.360 nan 0.000 0.448 233 N N 0.592 118.850 118.700 -0.737 0.000 2.149 233 N HA -0.222 4.560 4.740 0.070 0.000 0.188 233 N C 1.878 177.225 175.510 -0.271 0.000 1.019 233 N CA 1.200 53.880 53.050 -0.615 0.000 0.857 233 N CB -0.213 37.742 38.487 -0.886 0.000 0.997 233 N HN 0.363 nan 8.380 nan 0.000 0.426 234 H N -0.781 118.135 119.070 -0.257 0.000 2.293 234 H HA -0.159 4.440 4.556 0.071 0.000 0.300 234 H C 1.425 176.787 175.328 0.055 0.000 1.082 234 H CA 1.685 57.712 56.048 -0.035 0.000 1.308 234 H CB -0.180 29.607 29.762 0.042 0.000 1.375 234 H HN 0.238 nan 8.280 nan 0.000 0.495 235 Y N -0.065 120.115 120.300 -0.199 0.000 2.224 235 Y HA -0.205 4.385 4.550 0.068 0.000 0.289 235 Y C 2.468 178.350 175.900 -0.029 0.000 1.146 235 Y CA 1.232 59.234 58.100 -0.162 0.000 1.182 235 Y CB -0.380 37.927 38.460 -0.255 0.000 0.983 235 Y HN 0.225 nan 8.280 nan 0.000 0.524 236 F N -1.146 118.838 119.950 0.057 0.000 2.206 236 F HA -0.115 4.460 4.527 0.079 0.000 0.298 236 F C 2.445 178.193 175.800 -0.087 0.000 1.090 236 F CA 1.127 59.157 58.000 0.050 0.000 1.323 236 F CB -1.667 37.417 39.000 0.139 0.000 1.028 236 F HN -0.122 nan 8.300 nan 0.000 0.492 237 T N -1.299 113.239 114.554 -0.026 0.000 2.803 237 T HA -0.218 4.174 4.350 0.070 0.000 0.269 237 T C 0.982 175.392 174.700 -0.483 0.000 1.052 237 T CA 1.648 63.591 62.100 -0.262 0.000 1.136 237 T CB -0.520 68.103 68.868 -0.410 0.000 0.864 237 T HN 0.356 nan 8.240 nan 0.000 0.467 238 H N 0.690 119.534 119.070 -0.377 0.000 2.507 238 H HA 0.360 4.959 4.556 0.072 0.000 0.294 238 H C 0.197 175.233 175.328 -0.486 0.000 1.064 238 H CA -0.467 55.228 56.048 -0.588 0.000 1.138 238 H CB -0.025 28.972 29.762 -1.275 0.000 1.515 238 H HN -0.061 nan 8.280 nan 0.000 0.547 239 L N 0.669 121.811 121.223 -0.135 0.000 3.742 239 L HA -0.244 4.138 4.340 0.070 0.000 0.431 239 L C 1.558 178.433 176.870 0.009 0.000 1.220 239 L CA 1.321 56.152 54.840 -0.014 0.000 0.863 239 L CB -2.412 39.650 42.059 0.005 0.000 1.751 239 L HN 0.814 nan 8.230 nan 0.000 0.922 240 G N -0.937 107.873 108.800 0.017 0.000 2.186 240 G HA2 -0.377 3.626 3.960 0.070 0.000 0.266 240 G HA3 -0.377 3.626 3.960 0.070 0.000 0.266 240 G C 0.674 175.754 174.900 0.300 0.000 0.982 240 G CA 0.297 45.541 45.100 0.239 0.000 0.670 240 G HN 0.815 nan 8.290 nan 0.000 0.533 241 F N -2.531 117.495 119.950 0.126 0.000 3.080 241 F HA -0.187 4.385 4.527 0.074 0.000 0.292 241 F C 0.960 176.994 175.800 0.390 0.000 0.891 241 F CA 0.831 58.947 58.000 0.193 0.000 1.086 241 F CB -1.929 37.134 39.000 0.105 0.000 1.095 241 F HN 0.369 nan 8.300 nan 0.000 0.633 242 L N 0.014 121.460 121.223 0.372 0.000 2.360 242 L HA 0.338 4.720 4.340 0.070 0.000 0.271 242 L C 1.568 178.579 176.870 0.235 0.000 1.057 242 L CA -0.716 54.343 54.840 0.364 0.000 0.803 242 L CB 1.159 43.364 42.059 0.244 0.000 1.207 242 L HN 0.082 nan 8.230 nan 0.000 0.445 243 E N 0.311 120.623 120.200 0.186 0.000 2.072 243 E HA -0.035 4.357 4.350 0.070 0.000 0.190 243 E C -0.024 176.623 176.600 0.078 0.000 0.982 243 E CA 0.832 57.291 56.400 0.099 0.000 0.803 243 E CB 0.202 29.929 29.700 0.044 0.000 0.755 243 E HN 0.539 nan 8.360 nan 0.000 0.453 244 S N -0.443 115.305 115.700 0.080 0.000 2.638 244 S HA 0.084 4.596 4.470 0.070 0.000 0.302 244 S C 0.208 174.846 174.600 0.065 0.000 1.096 244 S CA -0.763 57.473 58.200 0.059 0.000 0.953 244 S CB 1.816 65.040 63.200 0.041 0.000 1.107 244 S HN 0.064 nan 8.310 nan 0.000 0.503 245 D N 1.163 121.594 120.400 0.051 0.000 2.117 245 D HA -0.133 4.549 4.640 0.070 0.000 0.197 245 D C 0.559 176.886 176.300 0.045 0.000 0.987 245 D CA 1.400 55.429 54.000 0.049 0.000 0.829 245 D CB 0.100 40.926 40.800 0.042 0.000 0.961 245 D HN 0.582 nan 8.370 nan 0.000 0.460 246 D N -0.308 120.115 120.400 0.039 0.000 2.755 246 D HA -0.005 4.677 4.640 0.070 0.000 0.257 246 D C 1.231 177.549 176.300 0.030 0.000 1.291 246 D CA -0.196 53.823 54.000 0.032 0.000 0.836 246 D CB -0.314 40.500 40.800 0.024 0.000 1.059 246 D HN 0.311 nan 8.370 nan 0.000 0.486 247 Q N 0.387 120.216 119.800 0.048 0.000 2.096 247 Q HA -0.134 4.249 4.340 0.070 0.000 0.204 247 Q C 1.718 177.742 176.000 0.040 0.000 0.982 247 Q CA 1.124 56.959 55.803 0.053 0.000 0.850 247 Q CB 0.056 28.856 28.738 0.102 0.000 0.901 247 Q HN 0.416 nan 8.270 nan 0.000 0.422 248 L N 0.220 121.469 121.223 0.043 0.000 2.141 248 L HA -0.178 4.204 4.340 0.070 0.000 0.209 248 L C 2.329 179.193 176.870 -0.011 0.000 1.094 248 L CA 0.709 55.561 54.840 0.019 0.000 0.763 248 L CB -0.252 41.817 42.059 0.016 0.000 0.908 248 L HN 0.321 nan 8.230 nan 0.000 0.437 249 L N -0.894 120.327 121.223 -0.003 0.000 2.162 249 L HA -0.083 4.299 4.340 0.070 0.000 0.205 249 L C 2.727 179.576 176.870 -0.035 0.000 1.086 249 L CA 0.607 55.438 54.840 -0.015 0.000 0.778 249 L CB -0.382 41.679 42.059 0.003 0.000 0.928 249 L HN 0.198 nan 8.230 nan 0.000 0.446 250 R N 0.518 121.005 120.500 -0.023 0.000 2.152 250 R HA -0.112 4.270 4.340 0.070 0.000 0.232 250 R C 0.955 177.224 176.300 -0.051 0.000 1.117 250 R CA 1.176 57.258 56.100 -0.029 0.000 0.981 250 R CB 0.079 30.371 30.300 -0.013 0.000 0.870 250 R HN 0.371 nan 8.270 nan 0.000 0.451 251 N N -0.008 118.656 118.700 -0.060 0.000 2.235 251 N HA 0.014 4.796 4.740 0.070 0.000 0.209 251 N C 1.030 176.450 175.510 -0.149 0.000 1.122 251 N CA 0.084 53.082 53.050 -0.086 0.000 0.845 251 N CB 0.943 39.392 38.487 -0.062 0.000 1.004 251 N HN -0.001 nan 8.380 nan 0.000 0.499 252 V N 1.595 121.399 119.914 -0.182 0.000 2.594 252 V HA -0.129 4.034 4.120 0.070 0.000 0.253 252 V C -0.631 175.245 176.094 -0.364 0.000 1.069 252 V CA 1.489 63.590 62.300 -0.331 0.000 1.082 252 V CB -1.088 30.549 31.823 -0.310 0.000 0.680 252 V HN 0.165 nan 8.190 nan 0.000 0.469 253 P HA -0.158 nan 4.420 nan 0.000 0.216 253 P C 1.642 178.847 177.300 -0.158 0.000 1.150 253 P CA 1.176 64.174 63.100 -0.169 0.000 0.843 253 P CB -0.077 31.562 31.700 -0.102 0.000 0.787 254 L N -1.270 119.858 121.223 -0.159 0.000 2.450 254 L HA -0.081 4.301 4.340 0.070 0.000 0.224 254 L C 1.903 178.685 176.870 -0.147 0.000 1.149 254 L CA 1.603 56.378 54.840 -0.108 0.000 0.816 254 L CB -1.030 40.965 42.059 -0.106 0.000 0.932 254 L HN 0.144 nan 8.230 nan 0.000 0.449 255 I N -6.481 113.872 120.570 -0.362 0.000 4.310 255 I HA 0.186 4.398 4.170 0.070 0.000 0.328 255 I C 1.814 177.506 176.117 -0.708 0.000 1.406 255 I CA -0.208 60.750 61.300 -0.571 0.000 1.174 255 I CB -0.026 37.645 38.000 -0.548 0.000 1.279 255 I HN -0.118 nan 8.210 nan 0.000 0.471 256 R N 1.617 121.771 120.500 -0.576 0.000 2.159 256 R HA -0.187 4.195 4.340 0.070 0.000 0.237 256 R C 1.930 178.282 176.300 0.087 0.000 1.131 256 R CA 2.296 58.183 56.100 -0.355 0.000 0.982 256 R CB -0.704 29.491 30.300 -0.175 0.000 0.868 256 R HN 0.751 nan 8.270 nan 0.000 0.453 257 H N -0.872 118.233 119.070 0.058 0.000 2.546 257 H HA 0.121 4.720 4.556 0.071 0.000 0.277 257 H C 0.401 175.816 175.328 0.145 0.000 1.004 257 H CA 0.225 56.331 56.048 0.097 0.000 1.231 257 H CB -0.174 29.610 29.762 0.036 0.000 1.382 257 H HN 0.058 nan 8.280 nan 0.000 0.580 258 I N 2.479 122.935 120.570 -0.190 0.000 2.371 258 I HA 0.220 4.432 4.170 0.070 0.000 0.290 258 I C -2.198 174.042 176.117 0.205 0.000 1.028 258 I CA -2.423 58.880 61.300 0.005 0.000 1.345 258 I CB 1.304 39.254 38.000 -0.083 0.000 1.407 258 I HN 0.003 nan 8.210 nan 0.000 0.501 259 P HA 0.151 nan 4.420 nan 0.000 0.267 259 P C -0.876 176.444 177.300 0.032 0.000 1.209 259 P CA 0.142 63.297 63.100 0.093 0.000 0.763 259 P CB 0.736 32.485 31.700 0.082 0.000 0.816 260 A N 2.877 125.689 122.820 -0.014 0.000 2.587 260 A HA 0.721 5.083 4.320 0.070 0.000 0.293 260 A C -1.393 176.136 177.584 -0.091 0.000 1.087 260 A CA -0.546 51.419 52.037 -0.120 0.000 0.692 260 A CB 1.443 20.102 19.000 -0.567 0.000 1.291 260 A HN 0.281 nan 8.150 nan 0.000 0.407 261 V N 1.487 121.396 119.914 -0.009 0.000 2.709 261 V HA 0.524 4.687 4.120 0.070 0.000 0.308 261 V C -0.832 175.234 176.094 -0.046 0.000 1.062 261 V CA -0.206 62.096 62.300 0.003 0.000 0.901 261 V CB 1.718 33.602 31.823 0.102 0.000 1.003 261 V HN 0.715 nan 8.190 nan 0.000 0.425 262 I N 4.489 125.037 120.570 -0.037 0.000 2.410 262 I HA 0.523 4.736 4.170 0.070 0.000 0.286 262 I C -0.792 175.371 176.117 0.077 0.000 1.009 262 I CA -0.749 60.542 61.300 -0.015 0.000 1.111 262 I CB 1.997 39.966 38.000 -0.052 0.000 1.262 262 I HN 0.273 nan 8.210 nan 0.000 0.443 263 V N 5.529 125.481 119.914 0.064 0.000 2.459 263 V HA 0.451 4.613 4.120 0.070 0.000 0.295 263 V C -0.851 175.306 176.094 0.105 0.000 1.029 263 V CA -0.604 61.752 62.300 0.092 0.000 0.874 263 V CB 1.617 33.453 31.823 0.023 0.000 0.985 263 V HN 0.692 nan 8.190 nan 0.000 0.438 264 H N 2.065 121.150 119.070 0.024 0.000 3.042 264 H HA 0.561 5.159 4.556 0.070 0.000 0.345 264 H C 0.224 175.547 175.328 -0.008 0.000 1.052 264 H CA -0.277 55.775 56.048 0.007 0.000 1.311 264 H CB 1.586 31.355 29.762 0.013 0.000 1.810 264 H HN 0.897 nan 8.280 nan 0.000 0.505 265 G N 2.945 111.780 108.800 0.057 0.000 2.365 265 G HA2 0.018 4.021 3.960 0.070 0.000 0.249 265 G HA3 0.018 4.021 3.960 0.070 0.000 0.249 265 G C 0.904 175.862 174.900 0.095 0.000 1.288 265 G CA -0.286 44.855 45.100 0.068 0.000 0.887 265 G HN 0.768 nan 8.290 nan 0.000 0.524 266 R N 1.863 122.327 120.500 -0.060 0.000 2.096 266 R HA -0.142 4.240 4.340 0.070 0.000 0.240 266 R C 0.786 176.822 176.300 -0.439 0.000 1.139 266 R CA 1.577 57.488 56.100 -0.314 0.000 0.952 266 R CB -0.513 29.471 30.300 -0.526 0.000 0.854 266 R HN 0.663 nan 8.270 nan 0.000 0.436 267 Y N 0.530 120.817 120.300 -0.021 0.000 2.811 267 Y HA 0.229 4.819 4.550 0.067 0.000 0.330 267 Y C -0.289 175.588 175.900 -0.038 0.000 1.081 267 Y CA -0.835 57.228 58.100 -0.062 0.000 1.408 267 Y CB 0.023 38.444 38.460 -0.064 0.000 1.235 267 Y HN 0.035 nan 8.280 nan 0.000 0.529 268 D N 1.020 121.466 120.400 0.077 0.000 2.346 268 D HA 0.006 4.688 4.640 0.070 0.000 0.260 268 D C 0.931 177.241 176.300 0.018 0.000 1.252 268 D CA 0.298 54.340 54.000 0.069 0.000 0.895 268 D CB 0.913 41.757 40.800 0.074 0.000 1.097 268 D HN 0.228 nan 8.370 nan 0.000 0.489 269 M N 3.085 122.693 119.600 0.014 0.000 2.541 269 M HA 0.064 4.586 4.480 0.070 0.000 0.252 269 M C 1.553 177.830 176.300 -0.038 0.000 1.125 269 M CA 0.222 55.584 55.300 0.102 0.000 1.091 269 M CB -0.343 32.373 32.600 0.194 0.000 1.420 269 M HN 0.503 nan 8.290 nan 0.000 0.486 270 A N -0.645 121.869 122.820 -0.510 0.000 1.911 270 A HA 0.044 4.406 4.320 0.070 0.000 0.212 270 A C 0.855 177.949 177.584 -0.817 0.000 1.189 270 A CA 0.503 51.763 52.037 -1.295 0.000 0.639 270 A CB 0.015 18.098 19.000 -1.529 0.000 0.839 270 A HN 0.488 nan 8.150 nan 0.000 0.449 271 C N 1.075 120.109 119.300 -0.444 0.000 2.381 271 C HA 0.497 4.999 4.460 0.070 0.000 0.328 271 C C -0.240 174.761 174.990 0.017 0.000 1.190 271 C CA -1.145 57.780 59.018 -0.155 0.000 1.369 271 C CB 0.412 28.151 27.740 -0.001 0.000 2.029 271 C HN 0.568 nan 8.230 nan 0.000 0.448 272 Q N 1.415 121.095 119.800 -0.200 0.000 2.392 272 Q HA 0.139 4.521 4.340 0.070 0.000 0.262 272 Q C 1.142 176.985 176.000 -0.261 0.000 1.003 272 Q CA -0.202 55.417 55.803 -0.307 0.000 0.888 272 Q CB 1.016 29.397 28.738 -0.595 0.000 1.260 272 Q HN 0.680 nan 8.270 nan 0.000 0.435 273 V N 1.541 121.239 119.914 -0.360 0.000 2.453 273 V HA -0.326 3.836 4.120 0.070 0.000 0.252 273 V C 2.180 178.052 176.094 -0.371 0.000 1.068 273 V CA 2.120 64.061 62.300 -0.598 0.000 1.070 273 V CB -0.716 30.888 31.823 -0.364 0.000 0.664 273 V HN 0.772 nan 8.190 nan 0.000 0.461 274 Q N 1.513 121.165 119.800 -0.246 0.000 2.133 274 Q HA -0.252 4.130 4.340 0.070 0.000 0.208 274 Q C 1.978 177.967 176.000 -0.018 0.000 0.991 274 Q CA 2.388 58.133 55.803 -0.098 0.000 0.867 274 Q CB -0.473 28.196 28.738 -0.116 0.000 0.911 274 Q HN 0.735 nan 8.270 nan 0.000 0.417 275 N N -0.257 118.400 118.700 -0.072 0.000 2.120 275 N HA -0.139 4.643 4.740 0.070 0.000 0.188 275 N C 1.506 177.023 175.510 0.012 0.000 1.024 275 N CA 1.554 54.611 53.050 0.011 0.000 0.852 275 N CB -0.688 37.851 38.487 0.087 0.000 1.003 275 N HN 0.415 nan 8.380 nan 0.000 0.424 276 A N 0.908 123.668 122.820 -0.099 0.000 1.930 276 A HA -0.134 4.228 4.320 0.070 0.000 0.217 276 A C 2.063 179.673 177.584 0.043 0.000 1.175 276 A CA 0.823 52.839 52.037 -0.034 0.000 0.627 276 A CB -0.958 17.948 19.000 -0.156 0.000 0.815 276 A HN 0.549 nan 8.150 nan 0.000 0.443 277 W N 1.015 122.229 121.300 -0.145 0.000 2.379 277 W HA -0.160 4.541 4.660 0.068 0.000 0.307 277 W C 1.058 177.546 176.519 -0.051 0.000 1.200 277 W CA 1.809 59.093 57.345 -0.100 0.000 1.297 277 W CB -0.172 29.218 29.460 -0.118 0.000 1.140 277 W HN 0.391 nan 8.180 nan 0.000 0.507 278 D N 0.854 121.290 120.400 0.059 0.000 2.117 278 D HA -0.203 4.479 4.640 0.070 0.000 0.197 278 D C 2.050 178.320 176.300 -0.050 0.000 0.987 278 D CA 1.442 55.433 54.000 -0.016 0.000 0.829 278 D CB -0.765 40.061 40.800 0.043 0.000 0.961 278 D HN 0.150 nan 8.370 nan 0.000 0.460 279 L N 0.885 122.109 121.223 0.002 0.000 2.046 279 L HA -0.050 4.333 4.340 0.070 0.000 0.208 279 L C 2.107 179.005 176.870 0.047 0.000 1.077 279 L CA 1.741 56.618 54.840 0.061 0.000 0.747 279 L CB -0.817 41.314 42.059 0.120 0.000 0.896 279 L HN -0.021 nan 8.230 nan 0.000 0.432 280 A N -0.939 121.833 122.820 -0.079 0.000 1.972 280 A HA -0.172 4.191 4.320 0.070 0.000 0.219 280 A C 2.250 179.694 177.584 -0.233 0.000 1.169 280 A CA 1.463 53.398 52.037 -0.170 0.000 0.635 280 A CB -0.472 18.361 19.000 -0.278 0.000 0.810 280 A HN 0.381 nan 8.150 nan 0.000 0.446 281 K N -0.256 119.936 120.400 -0.348 0.000 2.097 281 K HA -0.023 4.339 4.320 0.070 0.000 0.205 281 K C 2.014 178.536 176.600 -0.130 0.000 1.050 281 K CA 1.305 57.398 56.287 -0.323 0.000 0.938 281 K CB -0.454 31.831 32.500 -0.358 0.000 0.718 281 K HN 0.462 nan 8.250 nan 0.000 0.442 282 A N -0.861 121.926 122.820 -0.055 0.000 2.178 282 A HA -0.054 4.309 4.320 0.070 0.000 0.211 282 A C 0.346 177.979 177.584 0.081 0.000 1.157 282 A CA 0.078 52.111 52.037 -0.006 0.000 0.780 282 A CB -0.063 18.927 19.000 -0.016 0.000 0.828 282 A HN 0.351 nan 8.150 nan 0.000 0.476 283 W N 0.712 121.944 121.300 -0.114 0.000 2.291 283 W HA 0.466 5.167 4.660 0.068 0.000 0.288 283 W C -2.783 173.676 176.519 -0.100 0.000 0.976 283 W CA -2.948 54.343 57.345 -0.091 0.000 1.744 283 W CB 0.982 30.395 29.460 -0.080 0.000 1.815 283 W HN 0.098 nan 8.180 nan 0.000 0.396 284 P HA -0.237 nan 4.420 nan 0.000 0.216 284 P C 1.211 178.503 177.300 -0.014 0.000 1.153 284 P CA 2.266 65.376 63.100 0.017 0.000 0.858 284 P CB 0.546 32.260 31.700 0.023 0.000 0.789 285 E N -0.062 120.183 120.200 0.074 0.000 2.118 285 E HA -0.049 4.343 4.350 0.070 0.000 0.195 285 E C 1.068 177.551 176.600 -0.195 0.000 0.992 285 E CA 0.773 57.178 56.400 0.008 0.000 0.804 285 E CB -1.015 28.782 29.700 0.161 0.000 0.741 285 E HN 0.210 nan 8.360 nan 0.000 0.458 286 A N 1.468 123.974 122.820 -0.524 0.000 2.483 286 A HA -0.014 4.349 4.320 0.070 0.000 0.238 286 A C 0.164 177.528 177.584 -0.367 0.000 1.070 286 A CA -0.060 51.560 52.037 -0.693 0.000 0.770 286 A CB 0.067 18.354 19.000 -1.188 0.000 1.008 286 A HN 0.162 nan 8.150 nan 0.000 0.497 287 E N 1.858 121.885 120.200 -0.287 0.000 2.081 287 E HA 0.403 4.795 4.350 0.070 0.000 0.281 287 E C -1.129 175.306 176.600 -0.275 0.000 0.986 287 E CA -0.592 55.669 56.400 -0.231 0.000 0.796 287 E CB 0.577 30.206 29.700 -0.120 0.000 1.085 287 E HN 0.554 nan 8.360 nan 0.000 0.398 288 L N 5.705 126.732 121.223 -0.327 0.000 2.307 288 L HA 0.329 4.711 4.340 0.070 0.000 0.282 288 L C -1.252 175.358 176.870 -0.433 0.000 1.051 288 L CA -0.318 54.367 54.840 -0.258 0.000 0.804 288 L CB 1.163 43.137 42.059 -0.142 0.000 1.197 288 L HN 0.587 nan 8.230 nan 0.000 0.431 289 H N 6.670 125.742 119.070 0.004 0.000 3.078 289 H HA 0.384 4.982 4.556 0.070 0.000 0.319 289 H C -0.864 174.486 175.328 0.035 0.000 0.995 289 H CA -0.376 55.681 56.048 0.016 0.000 1.417 289 H CB 1.366 31.132 29.762 0.006 0.000 1.598 289 H HN 0.554 nan 8.280 nan 0.000 0.515 290 I N 3.947 124.585 120.570 0.113 0.000 2.291 290 I HA 0.069 4.281 4.170 0.070 0.000 0.292 290 I C 0.347 176.501 176.117 0.061 0.000 1.064 290 I CA -0.667 60.676 61.300 0.071 0.000 1.269 290 I CB 1.014 39.016 38.000 0.005 0.000 1.418 290 I HN 0.149 nan 8.210 nan 0.000 0.485 291 V N 6.943 126.895 119.914 0.065 0.000 2.427 291 V HA 0.101 4.263 4.120 0.070 0.000 0.268 291 V C 0.614 176.716 176.094 0.013 0.000 1.046 291 V CA -0.644 61.681 62.300 0.043 0.000 0.970 291 V CB 0.270 32.117 31.823 0.041 0.000 1.001 291 V HN 0.577 nan 8.190 nan 0.000 0.476 292 E N 3.257 123.462 120.200 0.008 0.000 2.383 292 E HA 0.267 4.659 4.350 0.070 0.000 0.264 292 E C 1.342 177.984 176.600 0.069 0.000 1.050 292 E CA 0.781 57.188 56.400 0.012 0.000 0.896 292 E CB 0.901 30.609 29.700 0.013 0.000 0.982 292 E HN 1.001 nan 8.360 nan 0.000 0.424 293 G N 0.908 109.815 108.800 0.178 0.000 2.168 293 G HA2 -0.243 3.759 3.960 0.070 0.000 0.257 293 G HA3 -0.243 3.759 3.960 0.070 0.000 0.257 293 G C 0.267 175.257 174.900 0.149 0.000 0.997 293 G CA 0.559 45.776 45.100 0.195 0.000 0.708 293 G HN 0.745 nan 8.290 nan 0.000 0.520 294 A N -1.049 121.863 122.820 0.153 0.000 2.356 294 A HA 0.978 5.340 4.320 0.070 0.000 0.323 294 A C 0.843 178.497 177.584 0.118 0.000 1.119 294 A CA 0.592 52.684 52.037 0.091 0.000 0.790 294 A CB 1.426 20.448 19.000 0.037 0.000 1.273 294 A HN 1.494 nan 8.150 nan 0.000 0.452 295 G N -1.029 107.814 108.800 0.072 0.000 2.773 295 G HA2 0.352 4.354 3.960 0.070 0.000 0.186 295 G HA3 0.352 4.354 3.960 0.070 0.000 0.186 295 G C 0.662 175.593 174.900 0.052 0.000 1.411 295 G CA 0.633 45.781 45.100 0.081 0.000 1.054 295 G HN 0.941 nan 8.290 nan 0.000 0.579 296 H N -0.486 118.548 119.070 -0.062 0.000 2.370 296 H HA 0.210 4.810 4.556 0.073 0.000 0.304 296 H C 1.713 177.016 175.328 -0.042 0.000 1.055 296 H CA 0.955 56.941 56.048 -0.103 0.000 1.373 296 H CB -0.461 29.225 29.762 -0.126 0.000 1.423 296 H HN 0.343 nan 8.280 nan 0.000 0.533 297 S N -0.034 115.638 115.700 -0.046 0.000 2.573 297 S HA -0.137 4.375 4.470 0.070 0.000 0.297 297 S C 1.340 175.906 174.600 -0.057 0.000 1.280 297 S CA 0.297 58.478 58.200 -0.032 0.000 1.061 297 S CB -0.149 63.059 63.200 0.013 0.000 0.812 297 S HN 0.586 nan 8.310 nan 0.000 0.500 298 Y N 3.046 123.324 120.300 -0.038 0.000 2.274 298 Y HA -0.065 4.526 4.550 0.069 0.000 0.290 298 Y C 1.504 177.421 175.900 0.028 0.000 1.145 298 Y CA 1.491 59.602 58.100 0.019 0.000 1.203 298 Y CB -0.414 38.134 38.460 0.146 0.000 0.984 298 Y HN 0.666 nan 8.280 nan 0.000 0.533 299 D N -0.238 119.596 120.400 -0.944 0.000 2.325 299 D HA -0.036 4.646 4.640 0.070 0.000 0.234 299 D C -0.332 175.772 176.300 -0.327 0.000 1.122 299 D CA -0.043 53.504 54.000 -0.755 0.000 0.850 299 D CB -0.561 39.706 40.800 -0.887 0.000 0.921 299 D HN 0.364 nan 8.370 nan 0.000 0.513 300 E N 1.553 121.629 120.200 -0.206 0.000 2.366 300 E HA 0.052 4.444 4.350 0.070 0.000 0.266 300 E C -1.485 175.058 176.600 -0.094 0.000 1.015 300 E CA -1.599 54.733 56.400 -0.115 0.000 0.906 300 E CB 1.289 30.949 29.700 -0.066 0.000 0.979 300 E HN 0.037 nan 8.360 nan 0.000 0.443 301 P HA -0.245 nan 4.420 nan 0.000 0.222 301 P C 1.262 178.545 177.300 -0.029 0.000 1.159 301 P CA 2.006 65.069 63.100 -0.062 0.000 0.920 301 P CB 0.193 31.855 31.700 -0.063 0.000 0.793 302 G N -1.368 107.414 108.800 -0.030 0.000 2.443 302 G HA2 -0.178 3.824 3.960 0.070 0.000 0.219 302 G HA3 -0.178 3.824 3.960 0.070 0.000 0.219 302 G C 1.491 176.406 174.900 0.026 0.000 1.131 302 G CA 0.416 45.509 45.100 -0.011 0.000 0.775 302 G HN 0.257 nan 8.290 nan 0.000 0.547 303 I N -0.237 120.335 120.570 0.003 0.000 2.333 303 I HA -0.006 4.206 4.170 0.070 0.000 0.246 303 I C 2.483 178.614 176.117 0.022 0.000 1.106 303 I CA 0.244 61.547 61.300 0.006 0.000 1.411 303 I CB -0.137 37.852 38.000 -0.020 0.000 1.082 303 I HN 0.134 nan 8.210 nan 0.000 0.420 304 L N 0.762 121.989 121.223 0.008 0.000 2.042 304 L HA -0.283 4.099 4.340 0.070 0.000 0.210 304 L C 2.660 179.543 176.870 0.021 0.000 1.076 304 L CA 2.011 56.862 54.840 0.018 0.000 0.749 304 L CB -1.091 40.941 42.059 -0.045 0.000 0.893 304 L HN 0.301 nan 8.230 nan 0.000 0.432 305 H N -0.873 118.159 119.070 -0.064 0.000 2.319 305 H HA -0.179 4.419 4.556 0.070 0.000 0.297 305 H C 1.882 177.158 175.328 -0.087 0.000 1.097 305 H CA 2.056 58.058 56.048 -0.076 0.000 1.285 305 H CB 0.278 29.995 29.762 -0.076 0.000 1.368 305 H HN 0.449 nan 8.280 nan 0.000 0.495 306 Q N 0.387 120.149 119.800 -0.063 0.000 2.230 306 Q HA -0.047 4.335 4.340 0.070 0.000 0.202 306 Q C 2.824 178.735 176.000 -0.149 0.000 0.963 306 Q CA 0.525 56.221 55.803 -0.179 0.000 0.866 306 Q CB -0.000 28.638 28.738 -0.166 0.000 0.931 306 Q HN 0.542 nan 8.270 nan 0.000 0.452 307 L N -0.462 120.731 121.223 -0.050 0.000 2.072 307 L HA -0.126 4.256 4.340 0.070 0.000 0.205 307 L C 2.309 179.192 176.870 0.021 0.000 1.079 307 L CA 0.581 55.447 54.840 0.043 0.000 0.752 307 L CB -0.409 41.757 42.059 0.179 0.000 0.906 307 L HN 0.191 nan 8.230 nan 0.000 0.436 308 M N -0.172 119.394 119.600 -0.056 0.000 2.067 308 M HA -0.188 4.334 4.480 0.070 0.000 0.260 308 M C 2.394 178.645 176.300 -0.082 0.000 1.069 308 M CA 1.840 57.091 55.300 -0.081 0.000 1.117 308 M CB -0.961 31.543 32.600 -0.161 0.000 1.334 308 M HN 0.170 nan 8.290 nan 0.000 0.407 309 I N 0.097 120.552 120.570 -0.192 0.000 2.335 309 I HA -0.269 3.943 4.170 0.070 0.000 0.251 309 I C 2.474 178.507 176.117 -0.139 0.000 1.129 309 I CA 1.075 62.259 61.300 -0.194 0.000 1.402 309 I CB -0.492 37.320 38.000 -0.313 0.000 1.069 309 I HN 0.224 nan 8.210 nan 0.000 0.424 310 A N 0.756 123.507 122.820 -0.115 0.000 1.897 310 A HA -0.184 4.178 4.320 0.070 0.000 0.215 310 A C 2.452 180.040 177.584 0.007 0.000 1.181 310 A CA 2.111 54.079 52.037 -0.114 0.000 0.620 310 A CB -1.047 17.936 19.000 -0.028 0.000 0.821 310 A HN 0.489 nan 8.150 nan 0.000 0.443 311 T N -2.226 112.418 114.554 0.150 0.000 2.857 311 T HA -0.129 4.263 4.350 0.070 0.000 0.266 311 T C 1.375 176.326 174.700 0.418 0.000 1.048 311 T CA 1.436 63.731 62.100 0.325 0.000 1.139 311 T CB -0.450 68.492 68.868 0.122 0.000 0.874 311 T HN 0.322 nan 8.240 nan 0.000 0.455 312 D N 1.229 121.778 120.400 0.249 0.000 2.117 312 D HA -0.081 4.601 4.640 0.070 0.000 0.197 312 D C 2.286 178.664 176.300 0.131 0.000 0.987 312 D CA 0.943 55.072 54.000 0.216 0.000 0.829 312 D CB -0.376 40.505 40.800 0.137 0.000 0.961 312 D HN 0.412 nan 8.370 nan 0.000 0.460 313 R N -0.036 120.474 120.500 0.016 0.000 2.094 313 R HA -0.161 4.221 4.340 0.070 0.000 0.239 313 R C 2.071 178.368 176.300 -0.004 0.000 1.137 313 R CA 1.196 57.242 56.100 -0.090 0.000 0.943 313 R CB -0.394 29.723 30.300 -0.306 0.000 0.850 313 R HN 0.103 nan 8.270 nan 0.000 0.433 314 F N -0.005 120.047 119.950 0.171 0.000 2.546 314 F HA 0.060 4.629 4.527 0.069 0.000 0.298 314 F C 1.969 177.856 175.800 0.145 0.000 1.120 314 F CA 0.797 58.908 58.000 0.185 0.000 1.456 314 F CB -0.105 39.053 39.000 0.263 0.000 1.088 314 F HN 0.169 nan 8.300 nan 0.000 0.572 315 A N -0.806 122.166 122.820 0.254 0.000 2.390 315 A HA 0.605 4.967 4.320 0.070 0.000 0.232 315 A C 1.192 178.779 177.584 0.005 0.000 1.233 315 A CA 0.564 52.592 52.037 -0.014 0.000 0.907 315 A CB -0.537 18.274 19.000 -0.316 0.000 0.967 315 A HN 0.445 nan 8.150 nan 0.000 0.512 316 G N 0.000 108.836 108.800 0.061 0.000 5.446 316 G HA2 0.000 4.002 3.960 0.070 0.000 0.244 316 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 316 G CA 0.000 45.124 45.100 0.040 0.000 0.502 316 G HN 0.000 nan 8.290 nan 0.000 0.925