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 2ojw_1_D DATA FIRST_RESID 0 DATA SEQUENCE YFQSMASSHL NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS DATA SEQUENCE EPKCVEELPE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC DATA SEQUENCE EVFKYNRRPA ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW DATA SEQUENCE PSNGFPGPQG PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP DATA SEQUENCE AQWEFQIGPC EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG DATA SEQUENCE AGCHTNFSTK AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR DATA SEQUENCE LTXXXXTSNI NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF DATA SEQUENCE SVTEALIRTC LLNETG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 0 Y C 0.000 175.534 175.900 -0.609 0.000 1.272 0 Y CA 0.000 57.882 58.100 -0.364 0.000 1.940 0 Y CB 0.000 38.350 38.460 -0.183 0.000 1.050 1 F N 1.049 121.049 119.950 0.084 0.000 2.561 1 F HA 0.456 4.973 4.527 -0.016 0.000 0.321 1 F C 0.166 175.985 175.800 0.031 0.000 1.065 1 F CA -1.150 56.869 58.000 0.032 0.000 0.934 1 F CB 1.488 40.484 39.000 -0.007 0.000 1.215 1 F HN 0.354 nan 8.300 nan 0.000 0.471 2 Q N 1.277 121.192 119.800 0.190 0.000 2.386 2 Q HA 0.062 4.386 4.340 -0.026 0.000 0.282 2 Q C -0.537 175.526 176.000 0.105 0.000 1.050 2 Q CA 0.325 56.194 55.803 0.110 0.000 0.918 2 Q CB 1.132 29.919 28.738 0.083 0.000 1.266 2 Q HN 0.705 nan 8.270 nan 0.000 0.423 3 S N 3.970 119.707 115.700 0.062 0.000 2.530 3 S HA 0.253 4.708 4.470 -0.026 0.000 0.322 3 S C 0.685 175.301 174.600 0.026 0.000 1.085 3 S CA -0.533 57.689 58.200 0.036 0.000 1.096 3 S CB 0.711 63.927 63.200 0.027 0.000 0.988 3 S HN 0.818 nan 8.310 nan 0.000 0.466 4 M N 4.807 124.412 119.600 0.008 0.000 2.394 4 M HA 0.060 4.524 4.480 -0.026 0.000 0.264 4 M C 1.957 178.264 176.300 0.012 0.000 1.073 4 M CA 1.369 56.676 55.300 0.012 0.000 1.111 4 M CB -0.296 32.256 32.600 -0.079 0.000 1.401 4 M HN 0.879 nan 8.290 nan 0.000 0.448 5 A N -0.599 122.207 122.820 -0.023 0.000 1.902 5 A HA -0.145 4.160 4.320 -0.026 0.000 0.217 5 A C 2.117 179.729 177.584 0.045 0.000 1.181 5 A CA 2.170 54.193 52.037 -0.023 0.000 0.623 5 A CB -0.859 18.123 19.000 -0.030 0.000 0.818 5 A HN 0.512 nan 8.150 nan 0.000 0.443 6 S N 0.490 116.211 115.700 0.036 0.000 2.382 6 S HA -0.157 4.298 4.470 -0.026 0.000 0.228 6 S C 2.266 176.894 174.600 0.046 0.000 1.027 6 S CA 1.679 59.894 58.200 0.025 0.000 0.991 6 S CB -0.403 62.794 63.200 -0.005 0.000 0.823 6 S HN 0.897 nan 8.310 nan 0.000 0.469 7 S N 0.953 116.711 115.700 0.096 0.000 2.453 7 S HA -0.036 4.419 4.470 -0.026 0.000 0.231 7 S C 1.304 175.943 174.600 0.064 0.000 1.005 7 S CA 0.619 58.868 58.200 0.082 0.000 0.949 7 S CB -0.612 62.659 63.200 0.119 0.000 0.774 7 S HN 0.664 nan 8.310 nan 0.000 0.510 8 H N 0.514 119.585 119.070 0.001 0.000 2.548 8 H HA 0.352 4.899 4.556 -0.015 0.000 0.265 8 H C 0.413 175.740 175.328 -0.003 0.000 0.969 8 H CA -0.224 55.827 56.048 0.004 0.000 1.155 8 H CB 0.119 29.885 29.762 0.007 0.000 1.394 8 H HN 0.351 nan 8.280 nan 0.000 0.570 9 L N 1.706 122.981 121.223 0.088 0.000 2.483 9 L HA -0.051 4.273 4.340 -0.026 0.000 0.275 9 L C 1.181 178.060 176.870 0.015 0.000 1.220 9 L CA 0.019 54.883 54.840 0.041 0.000 0.833 9 L CB 0.283 42.353 42.059 0.019 0.000 1.102 9 L HN 0.207 nan 8.230 nan 0.000 0.490 10 N N 2.086 120.797 118.700 0.017 0.000 2.401 10 N HA 0.002 4.727 4.740 -0.026 0.000 0.255 10 N C 0.466 175.977 175.510 0.002 0.000 1.110 10 N CA -0.143 52.912 53.050 0.008 0.000 0.949 10 N CB 1.001 39.499 38.487 0.018 0.000 1.110 10 N HN 0.458 nan 8.380 nan 0.000 0.490 11 K N 2.752 123.140 120.400 -0.020 0.000 2.228 11 K HA 0.002 4.306 4.320 -0.026 0.000 0.202 11 K C 1.673 178.262 176.600 -0.019 0.000 1.051 11 K CA 0.598 56.864 56.287 -0.034 0.000 0.960 11 K CB -0.358 32.096 32.500 -0.076 0.000 0.743 11 K HN 0.652 nan 8.250 nan 0.000 0.458 12 G N 1.794 110.586 108.800 -0.014 0.000 2.422 12 G HA2 -0.202 3.743 3.960 -0.026 0.000 0.218 12 G HA3 -0.202 3.743 3.960 -0.026 0.000 0.218 12 G C 1.654 176.556 174.900 0.004 0.000 1.146 12 G CA 0.424 45.518 45.100 -0.010 0.000 0.769 12 G HN 0.189 nan 8.290 nan 0.000 0.547 13 I N 0.402 120.987 120.570 0.026 0.000 2.163 13 I HA -0.202 3.952 4.170 -0.026 0.000 0.243 13 I C 2.721 178.930 176.117 0.154 0.000 1.085 13 I CA 1.516 62.857 61.300 0.068 0.000 1.347 13 I CB -0.273 37.794 38.000 0.111 0.000 1.044 13 I HN 0.160 nan 8.210 nan 0.000 0.408 14 K N 0.792 121.270 120.400 0.129 0.000 2.032 14 K HA -0.297 4.008 4.320 -0.026 0.000 0.209 14 K C 2.244 178.914 176.600 0.116 0.000 1.048 14 K CA 1.920 58.291 56.287 0.140 0.000 0.927 14 K CB -0.096 32.432 32.500 0.046 0.000 0.712 14 K HN 0.119 nan 8.250 nan 0.000 0.441 15 Q N 0.758 120.587 119.800 0.048 0.000 2.170 15 Q HA -0.090 4.234 4.340 -0.026 0.000 0.203 15 Q C 1.835 177.842 176.000 0.012 0.000 0.976 15 Q CA 1.379 57.194 55.803 0.021 0.000 0.858 15 Q CB -0.167 28.566 28.738 -0.008 0.000 0.907 15 Q HN 0.191 nan 8.270 nan 0.000 0.433 16 V N 0.079 119.984 119.914 -0.015 0.000 2.255 16 V HA -0.298 3.807 4.120 -0.026 0.000 0.247 16 V C 1.844 177.878 176.094 -0.100 0.000 1.051 16 V CA 2.137 64.381 62.300 -0.092 0.000 1.018 16 V CB -0.875 30.843 31.823 -0.176 0.000 0.641 16 V HN 0.369 nan 8.190 nan 0.000 0.445 17 Y N -1.036 119.260 120.300 -0.006 0.000 2.165 17 Y HA -0.228 4.306 4.550 -0.027 0.000 0.286 17 Y C 2.562 178.462 175.900 0.001 0.000 1.155 17 Y CA 1.457 59.556 58.100 -0.001 0.000 1.164 17 Y CB -0.515 37.944 38.460 -0.000 0.000 0.978 17 Y HN 0.152 nan 8.280 nan 0.000 0.513 18 M N -1.008 118.681 119.600 0.148 0.000 2.460 18 M HA -0.122 4.343 4.480 -0.026 0.000 0.263 18 M C 1.832 178.161 176.300 0.049 0.000 1.071 18 M CA 1.068 56.420 55.300 0.086 0.000 1.096 18 M CB -1.140 31.496 32.600 0.061 0.000 1.408 18 M HN 0.087 nan 8.290 nan 0.000 0.463 19 S N 0.221 115.939 115.700 0.031 0.000 2.527 19 S HA 0.187 4.642 4.470 -0.026 0.000 0.222 19 S C 0.885 175.493 174.600 0.014 0.000 0.985 19 S CA -0.109 58.097 58.200 0.011 0.000 0.921 19 S CB -0.114 63.080 63.200 -0.010 0.000 0.772 19 S HN 0.385 nan 8.310 nan 0.000 0.529 20 L N 3.961 125.200 121.223 0.028 0.000 2.513 20 L HA 0.144 4.468 4.340 -0.026 0.000 0.272 20 L C -1.946 174.944 176.870 0.033 0.000 1.187 20 L CA -1.365 53.492 54.840 0.029 0.000 0.895 20 L CB -0.272 41.819 42.059 0.055 0.000 1.147 20 L HN 0.057 nan 8.230 nan 0.000 0.483 21 P HA -0.009 nan 4.420 nan 0.000 0.271 21 P C -0.270 177.049 177.300 0.031 0.000 1.220 21 P CA -0.331 62.784 63.100 0.026 0.000 0.768 21 P CB 0.799 32.510 31.700 0.019 0.000 0.848 22 Q N 2.349 122.169 119.800 0.034 0.000 2.424 22 Q HA 0.202 4.527 4.340 -0.026 0.000 0.204 22 Q C 0.819 176.837 176.000 0.030 0.000 0.933 22 Q CA 0.501 56.326 55.803 0.037 0.000 0.929 22 Q CB -0.108 28.655 28.738 0.042 0.000 1.037 22 Q HN 0.618 nan 8.270 nan 0.000 0.511 23 G N 2.224 111.039 108.800 0.025 0.000 2.484 23 G HA2 -0.380 3.565 3.960 -0.026 0.000 0.225 23 G HA3 -0.380 3.565 3.960 -0.026 0.000 0.225 23 G C 0.289 175.200 174.900 0.019 0.000 1.250 23 G CA 0.155 45.267 45.100 0.020 0.000 0.926 23 G HN 0.462 nan 8.290 nan 0.000 0.581 24 E N 0.174 120.383 120.200 0.015 0.000 2.190 24 E HA 0.129 4.464 4.350 -0.026 0.000 0.191 24 E C 0.704 177.311 176.600 0.013 0.000 0.978 24 E CA 0.435 56.843 56.400 0.012 0.000 0.839 24 E CB -0.010 29.695 29.700 0.008 0.000 0.787 24 E HN 0.368 nan 8.360 nan 0.000 0.473 25 K N 1.573 121.981 120.400 0.013 0.000 2.276 25 K HA 0.267 4.572 4.320 -0.026 0.000 0.259 25 K C -0.171 176.441 176.600 0.020 0.000 1.001 25 K CA -0.206 56.088 56.287 0.012 0.000 0.927 25 K CB 1.640 34.146 32.500 0.011 0.000 0.969 25 K HN -0.039 nan 8.250 nan 0.000 0.490 26 V N 1.934 121.860 119.914 0.019 0.000 2.709 26 V HA 0.205 4.310 4.120 -0.026 0.000 0.308 26 V C -0.393 175.724 176.094 0.038 0.000 1.062 26 V CA -0.957 61.362 62.300 0.031 0.000 0.901 26 V CB 1.928 33.767 31.823 0.027 0.000 1.003 26 V HN 0.599 nan 8.190 nan 0.000 0.425 27 Q N 2.402 122.238 119.800 0.059 0.000 2.256 27 Q HA 0.741 5.065 4.340 -0.026 0.000 0.254 27 Q C -0.282 175.784 176.000 0.110 0.000 0.916 27 Q CA -0.336 55.515 55.803 0.080 0.000 0.932 27 Q CB 1.962 30.757 28.738 0.096 0.000 1.207 27 Q HN 0.926 nan 8.270 nan 0.000 0.426 28 A N 3.528 126.431 122.820 0.138 0.000 2.311 28 A HA 0.500 4.805 4.320 -0.026 0.000 0.306 28 A C -0.856 176.942 177.584 0.356 0.000 1.189 28 A CA -0.632 51.539 52.037 0.223 0.000 0.791 28 A CB 0.681 19.841 19.000 0.267 0.000 1.172 28 A HN 0.837 nan 8.150 nan 0.000 0.481 29 M N 3.669 123.456 119.600 0.311 0.000 2.063 29 M HA 0.462 4.927 4.480 -0.026 0.000 0.348 29 M C -1.668 174.848 176.300 0.360 0.000 1.180 29 M CA -0.361 55.139 55.300 0.334 0.000 1.059 29 M CB 0.124 32.858 32.600 0.223 0.000 1.544 29 M HN 0.635 nan 8.290 nan 0.000 0.447 30 Y N 5.541 125.997 120.300 0.261 0.000 2.316 30 Y HA 0.448 4.982 4.550 -0.026 0.000 0.331 30 Y C -0.205 175.816 175.900 0.201 0.000 1.083 30 Y CA -0.303 57.969 58.100 0.286 0.000 1.206 30 Y CB 0.596 39.355 38.460 0.499 0.000 1.195 30 Y HN 0.551 nan 8.280 nan 0.000 0.497 31 I N 4.141 124.810 120.570 0.164 0.000 2.465 31 I HA 0.417 4.572 4.170 -0.026 0.000 0.291 31 I C -0.948 175.238 176.117 0.115 0.000 1.014 31 I CA -0.685 60.559 61.300 -0.094 0.000 1.093 31 I CB 1.329 39.066 38.000 -0.438 0.000 1.267 31 I HN 0.731 nan 8.210 nan 0.000 0.431 32 W N 5.546 126.717 121.300 -0.215 0.000 3.042 32 W HA 0.813 5.458 4.660 -0.025 0.000 0.342 32 W C -2.154 174.187 176.519 -0.295 0.000 1.240 32 W CA -1.044 56.154 57.345 -0.244 0.000 1.166 32 W CB 0.445 29.747 29.460 -0.264 0.000 1.469 32 W HN 0.105 nan 8.180 nan 0.000 0.579 33 I N 3.236 123.730 120.570 -0.126 0.000 2.359 33 I HA 0.196 4.350 4.170 -0.026 0.000 0.294 33 I C 0.296 176.385 176.117 -0.046 0.000 0.987 33 I CA -0.432 60.711 61.300 -0.261 0.000 1.225 33 I CB 0.839 38.595 38.000 -0.407 0.000 1.366 33 I HN 0.508 nan 8.210 nan 0.000 0.466 34 D N 4.195 124.530 120.400 -0.108 0.000 2.478 34 D HA 0.160 4.785 4.640 -0.026 0.000 0.274 34 D C 1.364 177.688 176.300 0.040 0.000 1.234 34 D CA -0.512 53.491 54.000 0.004 0.000 1.069 34 D CB 0.208 40.964 40.800 -0.074 0.000 1.113 34 D HN 0.537 nan 8.370 nan 0.000 0.571 35 G N -1.874 106.964 108.800 0.064 0.000 2.559 35 G HA2 -0.166 3.778 3.960 -0.026 0.000 0.216 35 G HA3 -0.166 3.778 3.960 -0.026 0.000 0.216 35 G C 1.332 176.254 174.900 0.038 0.000 1.126 35 G CA 1.300 46.436 45.100 0.059 0.000 0.778 35 G HN 0.689 nan 8.290 nan 0.000 0.543 36 T N -2.955 111.611 114.554 0.020 0.000 3.023 36 T HA 0.301 4.636 4.350 -0.026 0.000 0.266 36 T C 2.160 176.889 174.700 0.048 0.000 1.093 36 T CA 1.036 63.151 62.100 0.025 0.000 1.129 36 T CB -0.106 68.764 68.868 0.004 0.000 0.899 36 T HN 1.221 nan 8.240 nan 0.000 0.491 37 G N 1.102 109.929 108.800 0.045 0.000 2.212 37 G HA2 -0.292 3.653 3.960 -0.026 0.000 0.266 37 G HA3 -0.292 3.653 3.960 -0.026 0.000 0.266 37 G C 0.740 175.730 174.900 0.151 0.000 0.978 37 G CA 0.601 45.749 45.100 0.079 0.000 0.632 37 G HN 0.600 nan 8.290 nan 0.000 0.537 38 E N -0.436 119.846 120.200 0.136 0.000 2.421 38 E HA 0.277 4.612 4.350 -0.026 0.000 0.209 38 E C 1.461 178.175 176.600 0.191 0.000 0.871 38 E CA 0.227 56.774 56.400 0.245 0.000 1.064 38 E CB 0.745 30.552 29.700 0.178 0.000 1.075 38 E HN 0.447 nan 8.360 nan 0.000 0.513 39 G N 1.610 110.428 108.800 0.030 0.000 2.372 39 G HA2 0.499 4.443 3.960 -0.026 0.000 0.283 39 G HA3 0.499 4.443 3.960 -0.026 0.000 0.283 39 G C -0.501 174.322 174.900 -0.128 0.000 1.177 39 G CA -0.429 44.637 45.100 -0.058 0.000 0.842 39 G HN -0.076 nan 8.290 nan 0.000 0.503 40 L N 2.258 123.418 121.223 -0.105 0.000 2.325 40 L HA 0.606 4.930 4.340 -0.026 0.000 0.279 40 L C 0.395 177.058 176.870 -0.346 0.000 1.054 40 L CA -0.901 53.828 54.840 -0.184 0.000 0.804 40 L CB 1.353 43.473 42.059 0.102 0.000 1.200 40 L HN 0.341 nan 8.230 nan 0.000 0.436 41 R N 1.536 121.602 120.500 -0.723 0.000 2.854 41 R HA 0.788 5.113 4.340 -0.026 0.000 0.271 41 R C -1.099 174.518 176.300 -1.137 0.000 0.996 41 R CA -0.611 54.861 56.100 -1.046 0.000 0.961 41 R CB 2.005 31.317 30.300 -1.647 0.000 1.182 41 R HN 0.884 nan 8.270 nan 0.000 0.479 42 C N -0.908 117.928 119.300 -0.773 0.000 3.239 42 C HA 0.802 5.247 4.460 -0.026 0.000 0.329 42 C C -1.081 173.878 174.990 -0.051 0.000 1.252 42 C CA -1.016 57.793 59.018 -0.348 0.000 1.323 42 C CB 2.077 29.752 27.740 -0.109 0.000 1.663 42 C HN 0.977 nan 8.230 nan 0.000 0.487 43 K N 0.653 121.171 120.400 0.196 0.000 2.533 43 K HA 0.870 5.174 4.320 -0.026 0.000 0.284 43 K C -1.237 175.592 176.600 0.381 0.000 1.025 43 K CA -0.343 56.078 56.287 0.223 0.000 0.900 43 K CB 1.727 34.311 32.500 0.139 0.000 1.519 43 K HN 0.678 nan 8.250 nan 0.000 0.432 44 T N 1.077 115.855 114.554 0.373 0.000 2.863 44 T HA 0.497 4.831 4.350 -0.026 0.000 0.285 44 T C -1.058 173.825 174.700 0.304 0.000 1.009 44 T CA -0.987 61.319 62.100 0.344 0.000 0.989 44 T CB 1.118 70.112 68.868 0.212 0.000 1.004 44 T HN 0.665 nan 8.240 nan 0.000 0.455 45 R N 0.562 121.089 120.500 0.046 0.000 2.740 45 R HA 0.709 5.033 4.340 -0.026 0.000 0.282 45 R C -1.168 175.072 176.300 -0.101 0.000 0.969 45 R CA -0.769 55.206 56.100 -0.208 0.000 0.918 45 R CB 0.988 30.774 30.300 -0.857 0.000 1.175 45 R HN 0.452 nan 8.270 nan 0.000 0.464 46 T N 3.604 118.105 114.554 -0.089 0.000 2.817 46 T HA 0.374 4.708 4.350 -0.026 0.000 0.293 46 T C 0.132 174.788 174.700 -0.075 0.000 0.964 46 T CA -0.476 61.596 62.100 -0.047 0.000 1.085 46 T CB 0.641 69.494 68.868 -0.025 0.000 0.921 46 T HN 0.308 nan 8.240 nan 0.000 0.502 47 L N 2.176 123.374 121.223 -0.040 0.000 2.330 47 L HA 0.450 4.774 4.340 -0.026 0.000 0.271 47 L C 0.808 177.665 176.870 -0.022 0.000 1.013 47 L CA -1.011 53.806 54.840 -0.040 0.000 0.816 47 L CB 1.411 43.459 42.059 -0.018 0.000 1.287 47 L HN 0.489 nan 8.230 nan 0.000 0.435 48 D N -0.021 120.365 120.400 -0.023 0.000 2.224 48 D HA -0.032 4.593 4.640 -0.026 0.000 0.205 48 D C 0.567 176.863 176.300 -0.006 0.000 0.965 48 D CA 0.914 54.905 54.000 -0.014 0.000 0.852 48 D CB 0.365 41.156 40.800 -0.016 0.000 0.947 48 D HN 0.587 nan 8.370 nan 0.000 0.494 49 S N -1.550 114.147 115.700 -0.005 0.000 2.643 49 S HA 0.270 4.725 4.470 -0.026 0.000 0.270 49 S C -0.820 173.781 174.600 0.002 0.000 1.166 49 S CA -1.085 57.115 58.200 -0.001 0.000 0.815 49 S CB 2.280 65.478 63.200 -0.003 0.000 1.139 49 S HN -0.041 nan 8.310 nan 0.000 0.472 50 E N 2.190 122.392 120.200 0.003 0.000 2.257 50 E HA 0.333 4.667 4.350 -0.026 0.000 0.278 50 E C -2.186 174.413 176.600 -0.003 0.000 1.049 50 E CA -1.997 54.405 56.400 0.004 0.000 0.876 50 E CB 0.458 30.160 29.700 0.004 0.000 1.035 50 E HN 0.406 nan 8.360 nan 0.000 0.419 51 P HA 0.054 nan 4.420 nan 0.000 0.275 51 P C -0.301 176.987 177.300 -0.020 0.000 1.227 51 P CA -0.266 62.828 63.100 -0.011 0.000 0.781 51 P CB 1.026 32.720 31.700 -0.010 0.000 0.906 52 K N 0.699 121.085 120.400 -0.023 0.000 2.400 52 K HA 0.137 4.441 4.320 -0.026 0.000 0.194 52 K C 0.810 177.386 176.600 -0.040 0.000 1.033 52 K CA 0.477 56.747 56.287 -0.029 0.000 1.021 52 K CB -0.481 32.005 32.500 -0.024 0.000 0.808 52 K HN 0.710 nan 8.250 nan 0.000 0.505 53 C N -4.379 114.896 119.300 -0.041 0.000 3.306 53 C HA 0.287 4.731 4.460 -0.026 0.000 0.335 53 C C 1.673 176.632 174.990 -0.053 0.000 1.382 53 C CA -1.109 57.877 59.018 -0.054 0.000 1.254 53 C CB 0.533 28.248 27.740 -0.043 0.000 1.555 53 C HN -0.035 nan 8.230 nan 0.000 0.463 54 V N 1.112 120.986 119.914 -0.066 0.000 2.469 54 V HA -0.159 3.945 4.120 -0.026 0.000 0.251 54 V C 2.255 178.328 176.094 -0.034 0.000 1.064 54 V CA 2.882 65.145 62.300 -0.061 0.000 1.066 54 V CB -0.635 31.145 31.823 -0.072 0.000 0.667 54 V HN 0.985 nan 8.190 nan 0.000 0.461 55 E N 0.676 120.861 120.200 -0.025 0.000 2.265 55 E HA -0.192 4.143 4.350 -0.026 0.000 0.196 55 E C 1.903 178.499 176.600 -0.007 0.000 0.996 55 E CA 1.398 57.791 56.400 -0.012 0.000 0.832 55 E CB -0.178 29.515 29.700 -0.011 0.000 0.756 55 E HN 0.922 nan 8.360 nan 0.000 0.491 56 E N 0.211 120.404 120.200 -0.011 0.000 2.465 56 E HA 0.060 4.395 4.350 -0.026 0.000 0.191 56 E C -0.120 176.483 176.600 0.005 0.000 1.053 56 E CA -0.123 56.275 56.400 -0.004 0.000 0.869 56 E CB 0.043 29.738 29.700 -0.008 0.000 0.977 56 E HN 0.187 nan 8.360 nan 0.000 0.483 57 L N 3.533 124.761 121.223 0.008 0.000 2.331 57 L HA 0.270 4.595 4.340 -0.026 0.000 0.278 57 L C -1.860 175.056 176.870 0.076 0.000 1.106 57 L CA -2.089 52.773 54.840 0.037 0.000 0.824 57 L CB 0.225 42.279 42.059 -0.007 0.000 1.142 57 L HN -0.026 nan 8.230 nan 0.000 0.443 58 P HA 0.071 nan 4.420 nan 0.000 0.272 58 P C -0.447 176.976 177.300 0.205 0.000 1.223 58 P CA -0.462 62.697 63.100 0.097 0.000 0.784 58 P CB 0.689 32.400 31.700 0.017 0.000 0.923 59 E N 0.289 120.598 120.200 0.181 0.000 2.436 59 E HA 0.050 4.385 4.350 -0.026 0.000 0.262 59 E C -0.764 176.045 176.600 0.348 0.000 1.063 59 E CA 0.208 56.770 56.400 0.271 0.000 0.944 59 E CB 0.313 30.138 29.700 0.207 0.000 0.950 59 E HN 0.376 nan 8.360 nan 0.000 0.444 60 W N 1.820 123.225 121.300 0.175 0.000 3.483 60 W HA 0.381 5.026 4.660 -0.026 0.000 0.378 60 W C -1.221 175.305 176.519 0.013 0.000 1.097 60 W CA -0.405 56.950 57.345 0.015 0.000 1.075 60 W CB 0.523 29.855 29.460 -0.213 0.000 1.534 60 W HN 0.716 nan 8.180 nan 0.000 0.610 61 N N 0.574 119.186 118.700 -0.146 0.000 3.127 61 N HA 0.494 5.218 4.740 -0.026 0.000 0.239 61 N C -1.585 173.592 175.510 -0.555 0.000 1.407 61 N CA -0.449 52.395 53.050 -0.344 0.000 0.891 61 N CB 2.447 40.740 38.487 -0.324 0.000 1.447 61 N HN 0.327 nan 8.380 nan 0.000 0.507 62 F N -1.660 117.938 119.950 -0.587 0.000 2.754 62 F HA 0.542 5.054 4.527 -0.026 0.000 0.320 62 F C -1.223 174.391 175.800 -0.310 0.000 1.156 62 F CA -1.049 56.635 58.000 -0.528 0.000 0.950 62 F CB 0.903 39.487 39.000 -0.693 0.000 1.388 62 F HN 0.317 nan 8.300 nan 0.000 0.485 63 D N 0.662 121.023 120.400 -0.064 0.000 2.393 63 D HA 0.308 4.932 4.640 -0.026 0.000 0.232 63 D C 1.053 177.377 176.300 0.040 0.000 1.192 63 D CA 0.041 53.989 54.000 -0.087 0.000 0.882 63 D CB 1.255 42.057 40.800 0.004 0.000 1.038 63 D HN 0.852 nan 8.370 nan 0.000 0.499 64 G N 2.091 110.780 108.800 -0.185 0.000 2.534 64 G HA2 -0.185 3.760 3.960 -0.026 0.000 0.217 64 G HA3 -0.185 3.760 3.960 -0.026 0.000 0.217 64 G C 1.368 176.307 174.900 0.065 0.000 1.128 64 G CA 0.701 45.807 45.100 0.009 0.000 0.784 64 G HN 0.527 nan 8.290 nan 0.000 0.542 65 S N -0.137 115.571 115.700 0.012 0.000 2.515 65 S HA 0.062 4.516 4.470 -0.026 0.000 0.231 65 S C 1.857 176.483 174.600 0.044 0.000 0.987 65 S CA 1.087 59.297 58.200 0.017 0.000 0.936 65 S CB 0.106 63.297 63.200 -0.014 0.000 0.766 65 S HN 0.105 nan 8.310 nan 0.000 0.528 66 S N 1.117 116.864 115.700 0.079 0.000 2.539 66 S HA 0.161 4.616 4.470 -0.026 0.000 0.221 66 S C 1.147 175.809 174.600 0.102 0.000 0.987 66 S CA 0.365 58.612 58.200 0.079 0.000 0.929 66 S CB 0.549 63.796 63.200 0.079 0.000 0.832 66 S HN 0.862 nan 8.310 nan 0.000 0.492 67 T N -0.829 113.818 114.554 0.154 0.000 3.231 67 T HA 0.428 4.763 4.350 -0.026 0.000 0.292 67 T C 0.541 175.313 174.700 0.120 0.000 1.001 67 T CA -0.322 61.868 62.100 0.149 0.000 0.920 67 T CB -0.434 68.599 68.868 0.274 0.000 1.140 67 T HN 0.164 nan 8.240 nan 0.000 0.525 68 L N -0.013 121.263 121.223 0.089 0.000 4.089 68 L HA -0.261 4.064 4.340 -0.026 0.000 0.408 68 L C 1.119 178.036 176.870 0.079 0.000 1.184 68 L CA 0.926 55.806 54.840 0.067 0.000 0.947 68 L CB -1.556 40.531 42.059 0.047 0.000 2.066 68 L HN 0.484 nan 8.230 nan 0.000 0.851 69 Q N -1.460 118.402 119.800 0.103 0.000 2.280 69 Q HA 0.197 4.522 4.340 -0.026 0.000 0.244 69 Q C 0.699 176.734 176.000 0.057 0.000 0.847 69 Q CA 0.736 56.600 55.803 0.101 0.000 0.945 69 Q CB 1.293 30.137 28.738 0.177 0.000 1.115 69 Q HN 0.647 nan 8.270 nan 0.000 0.513 70 S N -0.856 114.862 115.700 0.029 0.000 2.752 70 S HA 0.450 4.904 4.470 -0.026 0.000 0.284 70 S C -1.366 173.219 174.600 -0.025 0.000 1.189 70 S CA -1.050 57.144 58.200 -0.009 0.000 0.835 70 S CB 1.896 65.067 63.200 -0.049 0.000 1.192 70 S HN -0.096 nan 8.310 nan 0.000 0.506 71 E N 0.125 120.291 120.200 -0.056 0.000 2.214 71 E HA 0.418 4.753 4.350 -0.026 0.000 0.274 71 E C 1.253 177.812 176.600 -0.069 0.000 0.977 71 E CA -0.329 56.036 56.400 -0.058 0.000 0.827 71 E CB 1.287 30.944 29.700 -0.071 0.000 1.130 71 E HN 0.883 nan 8.360 nan 0.000 0.394 72 G N 1.858 110.627 108.800 -0.051 0.000 2.505 72 G HA2 -0.339 3.605 3.960 -0.026 0.000 0.220 72 G HA3 -0.339 3.605 3.960 -0.026 0.000 0.220 72 G C 1.369 176.230 174.900 -0.066 0.000 1.145 72 G CA 1.506 46.575 45.100 -0.052 0.000 0.761 72 G HN 0.523 nan 8.290 nan 0.000 0.571 73 S N -0.798 114.859 115.700 -0.071 0.000 2.555 73 S HA 0.042 4.497 4.470 -0.026 0.000 0.230 73 S C 1.028 175.567 174.600 -0.102 0.000 0.978 73 S CA 0.965 59.118 58.200 -0.077 0.000 0.934 73 S CB 0.054 63.211 63.200 -0.073 0.000 0.766 73 S HN 0.303 nan 8.310 nan 0.000 0.533 74 N N 0.444 119.069 118.700 -0.125 0.000 2.732 74 N HA 0.205 4.929 4.740 -0.026 0.000 0.230 74 N C 0.228 175.643 175.510 -0.157 0.000 1.487 74 N CA 0.446 53.401 53.050 -0.160 0.000 0.765 74 N CB 0.773 39.114 38.487 -0.242 0.000 1.384 74 N HN 0.229 nan 8.380 nan 0.000 0.530 75 S N -1.310 114.303 115.700 -0.145 0.000 2.468 75 S HA 0.152 4.606 4.470 -0.026 0.000 0.226 75 S C 0.198 174.653 174.600 -0.242 0.000 1.051 75 S CA 0.022 58.126 58.200 -0.159 0.000 0.943 75 S CB 0.017 63.141 63.200 -0.127 0.000 0.810 75 S HN 0.216 nan 8.310 nan 0.000 0.509 76 D N 2.578 122.821 120.400 -0.261 0.000 2.487 76 D HA 0.301 4.926 4.640 -0.026 0.000 0.243 76 D C -0.163 175.842 176.300 -0.492 0.000 1.154 76 D CA 0.993 54.761 54.000 -0.386 0.000 0.876 76 D CB 0.184 40.773 40.800 -0.351 0.000 1.161 76 D HN 0.382 nan 8.370 nan 0.000 0.478 77 M N 1.297 120.438 119.600 -0.766 0.000 2.724 77 M HA 0.381 4.846 4.480 -0.026 0.000 0.310 77 M C -0.768 175.135 176.300 -0.661 0.000 1.217 77 M CA -1.014 53.843 55.300 -0.738 0.000 0.894 77 M CB 1.458 33.496 32.600 -0.936 0.000 1.719 77 M HN 0.218 nan 8.290 nan 0.000 0.479 78 Y N 1.312 121.482 120.300 -0.217 0.000 2.323 78 Y HA 0.531 5.066 4.550 -0.025 0.000 0.331 78 Y C -0.469 175.488 175.900 0.094 0.000 1.092 78 Y CA -0.289 57.800 58.100 -0.019 0.000 1.150 78 Y CB 0.959 39.477 38.460 0.096 0.000 1.200 78 Y HN 0.419 nan 8.280 nan 0.000 0.472 79 L N 4.203 125.612 121.223 0.310 0.000 2.305 79 L HA 0.590 4.914 4.340 -0.026 0.000 0.284 79 L C -1.116 175.986 176.870 0.386 0.000 1.013 79 L CA -0.909 54.124 54.840 0.321 0.000 0.819 79 L CB 1.378 43.615 42.059 0.297 0.000 1.227 79 L HN 0.290 nan 8.230 nan 0.000 0.417 80 V N 4.491 124.620 119.914 0.358 0.000 2.350 80 V HA 0.324 4.429 4.120 -0.026 0.000 0.285 80 V C -2.166 174.049 176.094 0.202 0.000 1.014 80 V CA -1.961 60.510 62.300 0.286 0.000 0.831 80 V CB 1.592 33.605 31.823 0.316 0.000 1.000 80 V HN 0.563 nan 8.190 nan 0.000 0.433 81 P HA 0.065 nan 4.420 nan 0.000 0.261 81 P C 0.284 177.613 177.300 0.048 0.000 1.173 81 P CA 0.590 63.700 63.100 0.018 0.000 0.760 81 P CB 0.987 32.663 31.700 -0.040 0.000 0.783 82 A N 3.272 126.118 122.820 0.045 0.000 1.988 82 A HA 0.628 4.932 4.320 -0.026 0.000 0.198 82 A C 0.566 178.181 177.584 0.051 0.000 1.507 82 A CA 0.943 53.021 52.037 0.068 0.000 0.901 82 A CB -0.012 19.047 19.000 0.100 0.000 1.007 82 A HN 0.549 nan 8.150 nan 0.000 0.502 83 A N -0.320 122.532 122.820 0.053 0.000 2.459 83 A HA 0.696 5.001 4.320 -0.026 0.000 0.296 83 A C -0.806 176.744 177.584 -0.056 0.000 1.039 83 A CA -0.171 51.865 52.037 -0.000 0.000 0.698 83 A CB 0.857 19.949 19.000 0.154 0.000 1.261 83 A HN 0.422 nan 8.150 nan 0.000 0.405 84 M N 2.192 121.626 119.600 -0.276 0.000 2.508 84 M HA 0.855 5.320 4.480 -0.026 0.000 0.327 84 M C -1.859 174.116 176.300 -0.542 0.000 1.160 84 M CA -0.428 54.737 55.300 -0.225 0.000 0.980 84 M CB 1.128 33.630 32.600 -0.163 0.000 1.693 84 M HN 0.679 nan 8.290 nan 0.000 0.452 85 F N 0.847 120.762 119.950 -0.058 0.000 2.685 85 F HA 0.543 5.054 4.527 -0.025 0.000 0.315 85 F C -0.460 175.316 175.800 -0.040 0.000 1.126 85 F CA -0.928 57.033 58.000 -0.064 0.000 0.950 85 F CB 1.651 40.606 39.000 -0.074 0.000 1.360 85 F HN 0.433 nan 8.300 nan 0.000 0.469 86 R N 0.585 121.172 120.500 0.146 0.000 2.441 86 R HA 0.210 4.535 4.340 -0.026 0.000 0.284 86 R C -0.986 175.410 176.300 0.159 0.000 1.070 86 R CA -0.611 55.542 56.100 0.087 0.000 1.047 86 R CB 0.426 30.683 30.300 -0.072 0.000 1.016 86 R HN 0.397 nan 8.270 nan 0.000 0.477 87 D N 3.871 124.373 120.400 0.170 0.000 2.339 87 D HA 0.078 4.703 4.640 -0.026 0.000 0.241 87 D C -1.575 174.746 176.300 0.037 0.000 1.183 87 D CA -2.174 51.903 54.000 0.128 0.000 0.859 87 D CB 1.357 42.260 40.800 0.172 0.000 1.067 87 D HN 0.266 nan 8.370 nan 0.000 0.484 88 P HA -0.001 nan 4.420 nan 0.000 0.241 88 P C 0.840 177.759 177.300 -0.634 0.000 1.191 88 P CA 0.347 63.133 63.100 -0.525 0.000 0.771 88 P CB 0.011 31.320 31.700 -0.651 0.000 0.929 89 F N -0.133 119.814 119.950 -0.005 0.000 2.619 89 F HA 0.268 4.781 4.527 -0.024 0.000 0.293 89 F C 2.371 178.163 175.800 -0.012 0.000 1.119 89 F CA 0.486 58.474 58.000 -0.019 0.000 1.445 89 F CB -0.319 38.692 39.000 0.019 0.000 1.119 89 F HN -0.186 nan 8.300 nan 0.000 0.573 90 R N -0.571 120.002 120.500 0.123 0.000 2.513 90 R HA 0.215 4.539 4.340 -0.026 0.000 0.245 90 R C -0.203 176.133 176.300 0.061 0.000 0.908 90 R CA -0.127 56.035 56.100 0.104 0.000 1.023 90 R CB 0.648 31.033 30.300 0.142 0.000 1.338 90 R HN -0.070 nan 8.270 nan 0.000 0.575 91 K N 0.641 121.068 120.400 0.044 0.000 1.814 91 K HA -0.127 4.178 4.320 -0.026 0.000 0.820 91 K C -1.402 175.307 176.600 0.181 0.000 2.437 91 K CA 0.504 56.849 56.287 0.097 0.000 1.524 91 K CB -0.475 32.034 32.500 0.016 0.000 2.773 91 K HN 0.013 nan 8.250 nan 0.000 0.164 92 D N 2.033 122.583 120.400 0.249 0.000 2.493 92 D HA 0.033 4.657 4.640 -0.026 0.000 0.240 92 D C -1.436 174.918 176.300 0.089 0.000 1.142 92 D CA -0.601 53.481 54.000 0.137 0.000 0.872 92 D CB 0.417 41.278 40.800 0.101 0.000 1.173 92 D HN 0.219 nan 8.370 nan 0.000 0.467 93 P HA 0.107 nan 4.420 nan 0.000 0.280 93 P C -0.414 176.920 177.300 0.058 0.000 1.431 93 P CA -0.303 62.826 63.100 0.048 0.000 1.058 93 P CB 0.629 32.349 31.700 0.034 0.000 1.521 94 N N 1.698 120.448 118.700 0.083 0.000 2.530 94 N HA 0.187 4.911 4.740 -0.026 0.000 0.277 94 N C 0.252 175.825 175.510 0.106 0.000 1.168 94 N CA 0.227 53.334 53.050 0.096 0.000 0.979 94 N CB 1.076 39.629 38.487 0.110 0.000 1.141 94 N HN 0.006 nan 8.380 nan 0.000 0.459 95 K N 1.377 121.843 120.400 0.109 0.000 2.375 95 K HA 0.500 4.805 4.320 -0.026 0.000 0.249 95 K C -0.417 176.262 176.600 0.132 0.000 0.942 95 K CA -0.585 55.764 56.287 0.104 0.000 0.806 95 K CB 2.011 34.547 32.500 0.061 0.000 1.227 95 K HN 0.362 nan 8.250 nan 0.000 0.430 96 L N 1.471 122.780 121.223 0.143 0.000 2.309 96 L HA 0.533 4.858 4.340 -0.026 0.000 0.282 96 L C -0.444 176.482 176.870 0.093 0.000 1.036 96 L CA -1.204 53.712 54.840 0.127 0.000 0.806 96 L CB 1.603 43.754 42.059 0.152 0.000 1.220 96 L HN 0.151 nan 8.230 nan 0.000 0.429 97 V N 4.154 124.067 119.914 -0.002 0.000 2.447 97 V HA 0.255 4.360 4.120 -0.026 0.000 0.292 97 V C -0.316 175.746 176.094 -0.053 0.000 1.021 97 V CA -0.496 61.750 62.300 -0.090 0.000 0.850 97 V CB 1.888 33.459 31.823 -0.420 0.000 1.005 97 V HN 0.464 nan 8.190 nan 0.000 0.426 98 L N 5.712 126.965 121.223 0.051 0.000 2.331 98 L HA 0.596 4.921 4.340 -0.026 0.000 0.278 98 L C -0.145 176.768 176.870 0.071 0.000 1.106 98 L CA 0.754 55.638 54.840 0.074 0.000 0.824 98 L CB 0.577 42.737 42.059 0.167 0.000 1.142 98 L HN 0.787 nan 8.230 nan 0.000 0.443 99 C N 3.356 122.714 119.300 0.097 0.000 2.667 99 C HA 0.536 4.980 4.460 -0.026 0.000 0.323 99 C C -0.007 175.039 174.990 0.093 0.000 1.214 99 C CA -0.953 58.137 59.018 0.119 0.000 1.721 99 C CB 1.569 29.423 27.740 0.190 0.000 2.275 99 C HN 0.773 nan 8.230 nan 0.000 0.491 100 E N 0.468 120.716 120.200 0.081 0.000 2.277 100 E HA 0.508 4.843 4.350 -0.026 0.000 0.274 100 E C -1.097 175.446 176.600 -0.095 0.000 1.022 100 E CA -0.298 56.062 56.400 -0.067 0.000 0.853 100 E CB 1.470 31.113 29.700 -0.095 0.000 1.086 100 E HN 0.405 nan 8.360 nan 0.000 0.397 101 V N 3.759 123.490 119.914 -0.306 0.000 2.459 101 V HA 0.406 4.510 4.120 -0.026 0.000 0.295 101 V C -0.759 175.052 176.094 -0.471 0.000 1.029 101 V CA -0.523 61.682 62.300 -0.158 0.000 0.874 101 V CB 0.477 32.306 31.823 0.011 0.000 0.985 101 V HN 0.488 nan 8.190 nan 0.000 0.438 102 F N 2.294 122.281 119.950 0.062 0.000 2.577 102 F HA 0.610 5.122 4.527 -0.026 0.000 0.318 102 F C 0.477 176.320 175.800 0.072 0.000 1.065 102 F CA -1.026 56.987 58.000 0.022 0.000 0.929 102 F CB 1.753 40.721 39.000 -0.053 0.000 1.237 102 F HN 0.290 nan 8.300 nan 0.000 0.468 103 K N 0.399 120.912 120.400 0.189 0.000 2.140 103 K HA 0.120 4.424 4.320 -0.026 0.000 0.237 103 K C 0.898 177.580 176.600 0.135 0.000 1.045 103 K CA -0.332 56.018 56.287 0.104 0.000 0.896 103 K CB 0.278 32.786 32.500 0.012 0.000 1.122 103 K HN 0.761 nan 8.250 nan 0.000 0.503 104 Y N 0.550 120.877 120.300 0.045 0.000 2.228 104 Y HA -0.273 4.262 4.550 -0.026 0.000 0.285 104 Y C 1.176 177.155 175.900 0.131 0.000 1.178 104 Y CA 1.665 59.786 58.100 0.035 0.000 1.202 104 Y CB -0.611 37.829 38.460 -0.033 0.000 0.974 104 Y HN 0.583 nan 8.280 nan 0.000 0.527 105 N N 0.614 118.879 118.700 -0.724 0.000 2.314 105 N HA 0.028 4.753 4.740 -0.026 0.000 0.200 105 N C 0.162 175.530 175.510 -0.237 0.000 1.135 105 N CA 0.389 53.129 53.050 -0.517 0.000 0.835 105 N CB -0.296 37.725 38.487 -0.777 0.000 0.989 105 N HN 0.581 nan 8.380 nan 0.000 0.478 106 R N -2.129 118.294 120.500 -0.129 0.000 3.994 106 R HA -0.194 4.131 4.340 -0.026 0.000 0.403 106 R C -0.504 175.726 176.300 -0.117 0.000 1.126 106 R CA 0.728 56.693 56.100 -0.226 0.000 1.143 106 R CB -1.642 28.437 30.300 -0.368 0.000 1.695 106 R HN 0.197 nan 8.270 nan 0.000 0.555 107 R N 1.614 122.075 120.500 -0.065 0.000 2.438 107 R HA 0.211 4.536 4.340 -0.026 0.000 0.287 107 R C -2.237 174.108 176.300 0.076 0.000 1.077 107 R CA -1.837 54.248 56.100 -0.025 0.000 1.034 107 R CB 0.411 30.657 30.300 -0.090 0.000 0.993 107 R HN -0.159 nan 8.270 nan 0.000 0.459 108 P HA -0.036 nan 4.420 nan 0.000 0.265 108 P C -0.949 176.264 177.300 -0.146 0.000 1.187 108 P CA 0.219 63.186 63.100 -0.222 0.000 0.766 108 P CB 0.631 32.144 31.700 -0.311 0.000 0.820 109 A N 3.550 126.262 122.820 -0.180 0.000 2.406 109 A HA 0.045 4.349 4.320 -0.026 0.000 0.243 109 A C 1.463 179.016 177.584 -0.051 0.000 1.082 109 A CA -0.111 51.886 52.037 -0.068 0.000 0.786 109 A CB 0.035 19.016 19.000 -0.032 0.000 1.029 109 A HN 0.565 nan 8.150 nan 0.000 0.495 110 E N 0.622 120.819 120.200 -0.005 0.000 2.204 110 E HA -0.148 4.187 4.350 -0.026 0.000 0.195 110 E C 1.663 178.269 176.600 0.010 0.000 0.990 110 E CA 1.886 58.291 56.400 0.007 0.000 0.821 110 E CB -1.026 28.689 29.700 0.025 0.000 0.750 110 E HN 0.844 nan 8.360 nan 0.000 0.477 111 T N -1.109 113.451 114.554 0.010 0.000 3.107 111 T HA 0.040 4.375 4.350 -0.026 0.000 0.249 111 T C 0.777 175.472 174.700 -0.009 0.000 1.096 111 T CA -0.372 61.740 62.100 0.019 0.000 1.012 111 T CB -0.263 68.622 68.868 0.028 0.000 0.977 111 T HN -0.138 nan 8.240 nan 0.000 0.527 112 N N 1.910 120.572 118.700 -0.063 0.000 2.466 112 N HA 0.162 4.887 4.740 -0.026 0.000 0.263 112 N C 0.596 176.059 175.510 -0.080 0.000 1.178 112 N CA -0.368 52.605 53.050 -0.128 0.000 0.983 112 N CB -0.136 38.188 38.487 -0.272 0.000 1.331 112 N HN 0.441 nan 8.380 nan 0.000 0.500 113 L N 2.180 123.385 121.223 -0.030 0.000 2.529 113 L HA 0.178 4.503 4.340 -0.026 0.000 0.223 113 L C 2.272 179.048 176.870 -0.156 0.000 1.113 113 L CA 0.027 54.875 54.840 0.014 0.000 0.861 113 L CB -0.071 42.093 42.059 0.174 0.000 1.012 113 L HN 0.440 nan 8.230 nan 0.000 0.461 114 R N -0.238 119.950 120.500 -0.522 0.000 2.120 114 R HA -0.212 4.113 4.340 -0.026 0.000 0.234 114 R C 2.227 178.308 176.300 -0.365 0.000 1.123 114 R CA 1.369 56.907 56.100 -0.937 0.000 0.975 114 R CB -0.128 29.469 30.300 -1.172 0.000 0.866 114 R HN 0.325 nan 8.270 nan 0.000 0.446 115 H N -0.485 118.428 119.070 -0.261 0.000 2.267 115 H HA -0.084 4.457 4.556 -0.026 0.000 0.297 115 H C 1.696 176.987 175.328 -0.062 0.000 1.080 115 H CA 2.737 58.715 56.048 -0.116 0.000 1.278 115 H CB -0.153 29.564 29.762 -0.074 0.000 1.365 115 H HN 0.098 nan 8.280 nan 0.000 0.489 116 T N -0.925 113.644 114.554 0.026 0.000 2.857 116 T HA -0.185 4.150 4.350 -0.026 0.000 0.266 116 T C 2.345 177.039 174.700 -0.011 0.000 1.048 116 T CA 1.106 63.215 62.100 0.015 0.000 1.139 116 T CB -0.834 68.069 68.868 0.057 0.000 0.874 116 T HN 0.544 nan 8.240 nan 0.000 0.455 117 C N 1.668 120.955 119.300 -0.022 0.000 2.429 117 C HA -0.020 4.425 4.460 -0.026 0.000 0.277 117 C C 2.714 177.712 174.990 0.013 0.000 1.262 117 C CA 1.017 60.049 59.018 0.023 0.000 1.733 117 C CB -0.924 26.860 27.740 0.074 0.000 2.010 117 C HN 0.554 nan 8.230 nan 0.000 0.483 118 K N -0.028 120.338 120.400 -0.057 0.000 2.057 118 K HA -0.173 4.131 4.320 -0.026 0.000 0.207 118 K C 2.322 178.904 176.600 -0.031 0.000 1.049 118 K CA 1.555 57.818 56.287 -0.040 0.000 0.931 118 K CB -0.234 32.205 32.500 -0.103 0.000 0.714 118 K HN 0.493 nan 8.250 nan 0.000 0.440 119 R N 0.412 120.873 120.500 -0.066 0.000 2.083 119 R HA -0.084 4.240 4.340 -0.026 0.000 0.237 119 R C 2.326 178.633 176.300 0.010 0.000 1.137 119 R CA 1.559 57.637 56.100 -0.037 0.000 0.951 119 R CB -0.277 29.995 30.300 -0.047 0.000 0.851 119 R HN 0.216 nan 8.270 nan 0.000 0.434 120 I N 0.405 120.992 120.570 0.029 0.000 2.226 120 I HA -0.243 3.912 4.170 -0.026 0.000 0.245 120 I C 2.120 178.286 176.117 0.081 0.000 1.100 120 I CA 1.470 62.806 61.300 0.059 0.000 1.374 120 I CB -0.686 37.360 38.000 0.077 0.000 1.057 120 I HN 0.241 nan 8.210 nan 0.000 0.413 121 M N -0.094 119.562 119.600 0.094 0.000 2.229 121 M HA -0.161 4.303 4.480 -0.026 0.000 0.264 121 M C 1.755 178.108 176.300 0.088 0.000 1.063 121 M CA 1.334 56.712 55.300 0.129 0.000 1.114 121 M CB -1.202 31.495 32.600 0.161 0.000 1.387 121 M HN 0.154 nan 8.290 nan 0.000 0.420 122 D N 0.323 120.756 120.400 0.055 0.000 2.144 122 D HA -0.101 4.524 4.640 -0.026 0.000 0.199 122 D C 2.076 178.389 176.300 0.023 0.000 0.984 122 D CA 1.128 55.147 54.000 0.032 0.000 0.834 122 D CB -0.180 40.628 40.800 0.014 0.000 0.955 122 D HN 0.350 nan 8.370 nan 0.000 0.465 123 M N 0.070 119.688 119.600 0.030 0.000 2.149 123 M HA -0.122 4.343 4.480 -0.026 0.000 0.261 123 M C 1.714 178.027 176.300 0.021 0.000 1.064 123 M CA 1.010 56.326 55.300 0.026 0.000 1.102 123 M CB 0.084 32.706 32.600 0.035 0.000 1.369 123 M HN -0.022 nan 8.290 nan 0.000 0.408 124 V N -2.647 117.287 119.914 0.033 0.000 3.121 124 V HA 0.210 4.314 4.120 -0.026 0.000 0.344 124 V C 1.536 177.612 176.094 -0.030 0.000 1.390 124 V CA 0.284 62.596 62.300 0.021 0.000 1.177 124 V CB -0.727 31.140 31.823 0.073 0.000 1.163 124 V HN 0.375 nan 8.190 nan 0.000 0.484 125 S N 2.087 117.752 115.700 -0.058 0.000 2.423 125 S HA -0.233 4.222 4.470 -0.026 0.000 0.231 125 S C 1.642 175.982 174.600 -0.433 0.000 1.014 125 S CA 1.684 59.797 58.200 -0.147 0.000 0.965 125 S CB -1.077 62.080 63.200 -0.071 0.000 0.785 125 S HN 0.846 nan 8.310 nan 0.000 0.495 126 N N 2.078 120.606 118.700 -0.286 0.000 2.258 126 N HA -0.210 4.515 4.740 -0.026 0.000 0.187 126 N C 1.613 176.946 175.510 -0.296 0.000 1.012 126 N CA 1.511 54.394 53.050 -0.279 0.000 0.870 126 N CB -0.541 37.884 38.487 -0.104 0.000 0.977 126 N HN 0.584 nan 8.380 nan 0.000 0.434 127 Q N -0.609 119.046 119.800 -0.241 0.000 2.319 127 Q HA 0.074 4.399 4.340 -0.026 0.000 0.202 127 Q C -0.552 175.386 176.000 -0.103 0.000 0.896 127 Q CA -0.200 55.521 55.803 -0.136 0.000 0.942 127 Q CB 0.130 28.820 28.738 -0.079 0.000 1.083 127 Q HN 0.482 nan 8.270 nan 0.000 0.510 128 H N 0.366 119.422 119.070 -0.024 0.000 2.591 128 H HA -0.102 4.439 4.556 -0.026 0.000 0.325 128 H C -2.350 172.945 175.328 -0.055 0.000 1.096 128 H CA 0.350 56.402 56.048 0.006 0.000 1.108 128 H CB -1.376 28.361 29.762 -0.042 0.000 1.590 128 H HN 0.343 nan 8.280 nan 0.000 0.399 129 P HA -0.028 nan 4.420 nan 0.000 0.267 129 P C 0.068 177.458 177.300 0.149 0.000 1.209 129 P CA 0.312 63.435 63.100 0.039 0.000 0.763 129 P CB 0.509 32.336 31.700 0.212 0.000 0.816 130 W N 3.778 124.893 121.300 -0.309 0.000 2.606 130 W HA 0.485 5.130 4.660 -0.025 0.000 0.332 130 W C -0.462 175.788 176.519 -0.449 0.000 1.052 130 W CA -0.392 56.797 57.345 -0.259 0.000 1.223 130 W CB 0.540 29.904 29.460 -0.160 0.000 1.383 130 W HN 0.227 nan 8.180 nan 0.000 0.524 131 F N 0.939 121.038 119.950 0.248 0.000 2.563 131 F HA 0.726 5.237 4.527 -0.025 0.000 0.316 131 F C 0.705 176.501 175.800 -0.006 0.000 1.076 131 F CA -1.278 56.799 58.000 0.128 0.000 0.921 131 F CB 2.208 41.253 39.000 0.075 0.000 1.209 131 F HN 0.334 nan 8.300 nan 0.000 0.462 132 G N 2.918 111.791 108.800 0.122 0.000 2.730 132 G HA2 0.609 4.553 3.960 -0.026 0.000 0.291 132 G HA3 0.609 4.553 3.960 -0.026 0.000 0.291 132 G C -1.311 173.583 174.900 -0.010 0.000 1.456 132 G CA -0.629 44.469 45.100 -0.004 0.000 0.996 132 G HN 0.477 nan 8.290 nan 0.000 0.528 133 M N 1.736 121.305 119.600 -0.053 0.000 2.268 133 M HA 0.328 4.792 4.480 -0.026 0.000 0.344 133 M C -0.355 175.837 176.300 -0.180 0.000 1.106 133 M CA -0.396 54.830 55.300 -0.123 0.000 1.010 133 M CB 2.458 34.942 32.600 -0.193 0.000 1.649 133 M HN 0.416 nan 8.290 nan 0.000 0.443 134 E N 2.457 122.535 120.200 -0.203 0.000 2.042 134 E HA 0.151 4.486 4.350 -0.026 0.000 0.260 134 E C -0.834 175.516 176.600 -0.417 0.000 0.975 134 E CA -0.485 55.757 56.400 -0.264 0.000 0.799 134 E CB 0.678 30.267 29.700 -0.186 0.000 1.131 134 E HN 0.327 nan 8.360 nan 0.000 0.423 135 Q N 3.024 122.457 119.800 -0.611 0.000 2.286 135 Q HA 0.026 4.351 4.340 -0.026 0.000 0.265 135 Q C -0.767 174.959 176.000 -0.456 0.000 1.080 135 Q CA 0.475 55.844 55.803 -0.724 0.000 0.906 135 Q CB 0.297 28.253 28.738 -1.305 0.000 1.227 135 Q HN 0.341 nan 8.270 nan 0.000 0.409 136 E N 3.291 123.329 120.200 -0.271 0.000 2.277 136 E HA 0.452 4.786 4.350 -0.026 0.000 0.274 136 E C -1.068 175.610 176.600 0.130 0.000 1.022 136 E CA -0.646 55.686 56.400 -0.113 0.000 0.853 136 E CB 0.970 30.576 29.700 -0.156 0.000 1.086 136 E HN 0.634 nan 8.360 nan 0.000 0.397 137 Y N -2.205 118.144 120.300 0.082 0.000 2.624 137 Y HA 0.525 5.059 4.550 -0.026 0.000 0.334 137 Y C -1.135 174.838 175.900 0.121 0.000 1.155 137 Y CA -1.148 57.053 58.100 0.167 0.000 1.046 137 Y CB 1.185 39.807 38.460 0.269 0.000 1.316 137 Y HN 0.203 nan 8.280 nan 0.000 0.457 138 T N 3.490 118.145 114.554 0.168 0.000 2.807 138 T HA 0.541 4.875 4.350 -0.026 0.000 0.279 138 T C -0.586 174.203 174.700 0.149 0.000 0.993 138 T CA -0.696 61.451 62.100 0.078 0.000 0.970 138 T CB 1.113 69.977 68.868 -0.008 0.000 0.950 138 T HN 0.628 nan 8.240 nan 0.000 0.441 139 L N 3.854 125.183 121.223 0.176 0.000 2.331 139 L HA 0.488 4.812 4.340 -0.026 0.000 0.278 139 L C 0.128 177.050 176.870 0.088 0.000 1.106 139 L CA -0.413 54.507 54.840 0.133 0.000 0.824 139 L CB 0.425 42.561 42.059 0.127 0.000 1.142 139 L HN 0.351 nan 8.230 nan 0.000 0.443 140 M N 2.218 121.844 119.600 0.044 0.000 2.393 140 M HA 0.416 4.881 4.480 -0.026 0.000 0.316 140 M C 0.336 176.698 176.300 0.103 0.000 1.087 140 M CA -0.336 54.972 55.300 0.013 0.000 0.937 140 M CB 1.673 34.247 32.600 -0.044 0.000 1.668 140 M HN 0.634 nan 8.290 nan 0.000 0.438 141 G N 0.590 109.473 108.800 0.137 0.000 2.509 141 G HA2 0.268 4.212 3.960 -0.026 0.000 0.269 141 G HA3 0.268 4.212 3.960 -0.026 0.000 0.269 141 G C 0.730 175.701 174.900 0.118 0.000 1.416 141 G CA 0.142 45.361 45.100 0.199 0.000 1.052 141 G HN 0.694 nan 8.290 nan 0.000 0.542 142 T N -0.201 114.425 114.554 0.120 0.000 2.737 142 T HA -0.159 4.176 4.350 -0.026 0.000 0.265 142 T C 1.769 176.521 174.700 0.086 0.000 1.038 142 T CA 2.150 64.307 62.100 0.095 0.000 1.144 142 T CB -0.588 68.332 68.868 0.087 0.000 0.866 142 T HN 0.553 nan 8.240 nan 0.000 0.434 143 D N 0.018 120.462 120.400 0.073 0.000 2.338 143 D HA 0.190 4.815 4.640 -0.026 0.000 0.239 143 D C 1.377 177.727 176.300 0.083 0.000 1.095 143 D CA 0.759 54.796 54.000 0.061 0.000 0.888 143 D CB -1.175 39.631 40.800 0.009 0.000 0.899 143 D HN 0.589 nan 8.370 nan 0.000 0.525 144 G N -0.056 108.794 108.800 0.083 0.000 2.179 144 G HA2 -0.318 3.626 3.960 -0.026 0.000 0.257 144 G HA3 -0.318 3.626 3.960 -0.026 0.000 0.257 144 G C -0.114 174.799 174.900 0.022 0.000 1.010 144 G CA 0.455 45.581 45.100 0.043 0.000 0.736 144 G HN 0.709 nan 8.290 nan 0.000 0.513 145 H N 0.510 119.503 119.070 -0.127 0.000 2.529 145 H HA 0.607 5.148 4.556 -0.025 0.000 0.348 145 H C -2.352 172.786 175.328 -0.317 0.000 1.152 145 H CA -1.859 54.043 56.048 -0.244 0.000 1.202 145 H CB 1.683 31.340 29.762 -0.174 0.000 1.562 145 H HN 0.061 nan 8.280 nan 0.000 0.515 146 P HA -0.054 nan 4.420 nan 0.000 0.267 146 P C -0.681 176.389 177.300 -0.384 0.000 1.200 146 P CA 0.140 62.751 63.100 -0.815 0.000 0.772 146 P CB 0.133 30.784 31.700 -1.747 0.000 0.855 147 F N 2.586 122.435 119.950 -0.168 0.000 2.578 147 F HA 0.312 4.822 4.527 -0.028 0.000 0.376 147 F C 1.581 177.452 175.800 0.117 0.000 1.085 147 F CA 1.617 59.619 58.000 0.002 0.000 1.260 147 F CB -0.267 38.759 39.000 0.044 0.000 1.095 147 F HN 0.674 nan 8.300 nan 0.000 0.573 148 G N 3.609 111.925 108.800 -0.807 0.000 2.189 148 G HA2 -0.355 3.590 3.960 -0.026 0.000 0.267 148 G HA3 -0.355 3.590 3.960 -0.026 0.000 0.267 148 G C 0.058 174.745 174.900 -0.355 0.000 0.975 148 G CA 0.136 44.782 45.100 -0.757 0.000 0.644 148 G HN 0.659 nan 8.290 nan 0.000 0.537 149 W N 1.113 122.217 121.300 -0.327 0.000 2.093 149 W HA 0.561 5.206 4.660 -0.026 0.000 0.352 149 W C -1.644 174.790 176.519 -0.142 0.000 1.294 149 W CA -1.927 55.288 57.345 -0.217 0.000 1.290 149 W CB -0.468 28.744 29.460 -0.413 0.000 1.149 149 W HN -0.003 nan 8.180 nan 0.000 0.606 150 P HA 0.077 nan 4.420 nan 0.000 0.271 150 P C -0.520 176.868 177.300 0.146 0.000 1.218 150 P CA -0.271 62.878 63.100 0.082 0.000 0.780 150 P CB 0.454 32.182 31.700 0.046 0.000 0.901 151 S N 2.173 117.901 115.700 0.047 0.000 2.533 151 S HA 0.065 4.519 4.470 -0.026 0.000 0.282 151 S C 0.505 175.035 174.600 -0.116 0.000 1.304 151 S CA -0.484 57.692 58.200 -0.040 0.000 1.063 151 S CB -0.552 62.616 63.200 -0.053 0.000 0.881 151 S HN 0.511 nan 8.310 nan 0.000 0.493 152 N N 1.016 119.524 118.700 -0.320 0.000 2.721 152 N HA -0.133 4.592 4.740 -0.026 0.000 0.249 152 N C 0.153 175.571 175.510 -0.152 0.000 1.072 152 N CA 1.427 54.307 53.050 -0.283 0.000 0.710 152 N CB -1.533 36.865 38.487 -0.148 0.000 0.993 152 N HN 1.120 nan 8.380 nan 0.000 0.547 153 G N -1.547 107.186 108.800 -0.112 0.000 2.606 153 G HA2 0.661 4.605 3.960 -0.026 0.000 0.300 153 G HA3 0.661 4.605 3.960 -0.026 0.000 0.300 153 G C -1.615 173.182 174.900 -0.172 0.000 1.360 153 G CA -0.857 44.204 45.100 -0.065 0.000 0.783 153 G HN 0.006 nan 8.290 nan 0.000 0.484 154 F N 0.942 120.942 119.950 0.084 0.000 2.522 154 F HA 0.636 5.149 4.527 -0.023 0.000 0.324 154 F C -1.648 174.016 175.800 -0.227 0.000 1.077 154 F CA -1.545 56.364 58.000 -0.152 0.000 0.944 154 F CB 2.421 41.431 39.000 0.016 0.000 1.175 154 F HN 0.254 nan 8.300 nan 0.000 0.468 155 P HA 0.276 nan 4.420 nan 0.000 0.293 155 P C -0.096 177.281 177.300 0.128 0.000 1.304 155 P CA -0.441 62.566 63.100 -0.155 0.000 0.767 155 P CB 0.344 31.811 31.700 -0.388 0.000 1.247 156 G N 0.049 108.967 108.800 0.196 0.000 2.630 156 G HA2 0.237 4.182 3.960 -0.026 0.000 0.236 156 G HA3 0.237 4.182 3.960 -0.026 0.000 0.236 156 G C -2.293 172.799 174.900 0.321 0.000 1.248 156 G CA -0.532 44.700 45.100 0.220 0.000 0.844 156 G HN 0.360 nan 8.290 nan 0.000 0.588 157 P HA 0.024 nan 4.420 nan 0.000 0.266 157 P C 0.194 177.532 177.300 0.063 0.000 1.193 157 P CA 0.119 63.187 63.100 -0.053 0.000 0.770 157 P CB 0.407 32.039 31.700 -0.114 0.000 0.836 158 Q N 0.604 120.378 119.800 -0.044 0.000 2.428 158 Q HA 0.303 4.628 4.340 -0.026 0.000 0.276 158 Q C 1.184 177.172 176.000 -0.019 0.000 1.059 158 Q CA 1.134 57.015 55.803 0.129 0.000 0.923 158 Q CB 0.008 28.755 28.738 0.014 0.000 1.283 158 Q HN 0.816 nan 8.270 nan 0.000 0.447 159 G N 1.323 110.102 108.800 -0.035 0.000 4.241 159 G HA2 -0.150 3.795 3.960 -0.026 0.000 0.193 159 G HA3 -0.150 3.795 3.960 -0.026 0.000 0.193 159 G C -1.725 173.073 174.900 -0.170 0.000 1.789 159 G CA 0.025 45.056 45.100 -0.115 0.000 1.025 159 G HN 0.622 nan 8.290 nan 0.000 0.346 160 P HA 0.288 nan 4.420 nan 0.000 0.255 160 P C 0.783 177.844 177.300 -0.398 0.000 1.248 160 P CA 0.514 63.374 63.100 -0.400 0.000 0.807 160 P CB -0.072 31.347 31.700 -0.468 0.000 1.150 161 Y N -1.163 119.103 120.300 -0.057 0.000 2.365 161 Y HA 0.038 4.573 4.550 -0.025 0.000 0.293 161 Y C 1.409 177.227 175.900 -0.135 0.000 1.119 161 Y CA -0.489 57.529 58.100 -0.135 0.000 1.203 161 Y CB -1.367 36.978 38.460 -0.190 0.000 1.026 161 Y HN -0.129 nan 8.280 nan 0.000 0.549 162 Y N 0.745 121.023 120.300 -0.036 0.000 2.721 162 Y HA 0.069 4.603 4.550 -0.026 0.000 0.329 162 Y C 0.890 176.740 175.900 -0.084 0.000 1.211 162 Y CA -0.751 57.301 58.100 -0.080 0.000 1.512 162 Y CB 0.086 38.518 38.460 -0.047 0.000 1.249 162 Y HN 0.333 nan 8.280 nan 0.000 0.549 163 C N 4.249 123.184 119.300 -0.609 0.000 4.259 163 C HA -0.203 4.242 4.460 -0.026 0.000 0.294 163 C C 1.165 176.037 174.990 -0.197 0.000 1.459 163 C CA 0.648 59.390 59.018 -0.461 0.000 2.016 163 C CB -2.401 24.959 27.740 -0.633 0.000 1.274 163 C HN 1.241 nan 8.230 nan 0.000 0.792 164 G N -0.688 108.021 108.800 -0.151 0.000 2.476 164 G HA2 0.525 4.470 3.960 -0.026 0.000 0.286 164 G HA3 0.525 4.470 3.960 -0.026 0.000 0.286 164 G C -0.736 174.169 174.900 0.009 0.000 1.177 164 G CA 0.357 45.421 45.100 -0.060 0.000 0.870 164 G HN 0.971 nan 8.290 nan 0.000 0.528 165 V N 0.369 120.305 119.914 0.036 0.000 2.709 165 V HA 0.926 5.031 4.120 -0.026 0.000 0.308 165 V C 0.204 176.347 176.094 0.080 0.000 1.062 165 V CA 0.927 63.273 62.300 0.077 0.000 0.901 165 V CB 1.283 33.143 31.823 0.062 0.000 1.003 165 V HN 2.226 nan 8.190 nan 0.000 0.425 166 G N 4.051 112.919 108.800 0.113 0.000 2.525 166 G HA2 0.401 4.346 3.960 -0.026 0.000 0.685 166 G HA3 0.401 4.346 3.960 -0.026 0.000 0.685 166 G C 0.412 175.406 174.900 0.157 0.000 1.285 166 G CA -0.207 44.959 45.100 0.110 0.000 0.849 166 G HN 1.891 nan 8.290 nan 0.000 0.653 167 A N 0.082 122.986 122.820 0.140 0.000 2.070 167 A HA 0.100 4.404 4.320 -0.026 0.000 0.220 167 A C 1.888 179.598 177.584 0.211 0.000 1.159 167 A CA 2.429 54.560 52.037 0.157 0.000 0.656 167 A CB -0.299 18.759 19.000 0.096 0.000 0.800 167 A HN 1.374 nan 8.150 nan 0.000 0.453 168 D N -2.265 118.257 120.400 0.202 0.000 2.328 168 D HA 0.145 4.770 4.640 -0.026 0.000 0.221 168 D C 1.318 177.812 176.300 0.323 0.000 1.072 168 D CA 0.216 54.367 54.000 0.252 0.000 0.850 168 D CB 0.097 40.982 40.800 0.142 0.000 0.922 168 D HN 0.395 nan 8.370 nan 0.000 0.516 169 R N -0.155 120.530 120.500 0.307 0.000 2.977 169 R HA 0.437 4.761 4.340 -0.026 0.000 0.161 169 R C 0.110 176.511 176.300 0.168 0.000 0.805 169 R CA 0.683 56.908 56.100 0.209 0.000 1.044 169 R CB 0.399 30.744 30.300 0.076 0.000 1.433 169 R HN 0.059 nan 8.270 nan 0.000 0.570 170 A N 1.211 124.174 122.820 0.238 0.000 2.252 170 A HA 0.518 4.823 4.320 -0.026 0.000 0.309 170 A C -1.351 176.598 177.584 0.608 0.000 1.285 170 A CA -0.194 52.028 52.037 0.309 0.000 0.900 170 A CB 0.128 19.351 19.000 0.372 0.000 1.157 170 A HN 0.187 nan 8.150 nan 0.000 0.536 171 Y N 1.056 121.621 120.300 0.441 0.000 2.342 171 Y HA 0.517 5.053 4.550 -0.024 0.000 0.338 171 Y C 1.228 177.529 175.900 0.668 0.000 0.965 171 Y CA -0.614 57.773 58.100 0.480 0.000 1.159 171 Y CB 1.175 39.863 38.460 0.379 0.000 1.157 171 Y HN 1.189 nan 8.280 nan 0.000 0.486 172 G N 2.594 111.750 108.800 0.593 0.000 2.131 172 G HA2 -0.288 3.656 3.960 -0.026 0.000 0.223 172 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.223 172 G C 1.404 176.105 174.900 -0.331 0.000 0.990 172 G CA 0.242 45.388 45.100 0.077 0.000 0.671 172 G HN 0.627 nan 8.290 nan 0.000 0.521 173 R N 0.254 120.642 120.500 -0.187 0.000 2.159 173 R HA -0.114 4.211 4.340 -0.026 0.000 0.237 173 R C 1.861 177.940 176.300 -0.369 0.000 1.131 173 R CA 1.842 57.686 56.100 -0.428 0.000 0.982 173 R CB -0.234 30.028 30.300 -0.063 0.000 0.868 173 R HN 0.438 nan 8.270 nan 0.000 0.453 174 D N 0.489 120.692 120.400 -0.329 0.000 2.149 174 D HA -0.172 4.452 4.640 -0.026 0.000 0.198 174 D C 1.774 177.773 176.300 -0.501 0.000 0.990 174 D CA 1.096 54.877 54.000 -0.365 0.000 0.839 174 D CB -0.116 40.416 40.800 -0.445 0.000 0.948 174 D HN 0.215 nan 8.370 nan 0.000 0.460 175 I N 0.506 120.653 120.570 -0.705 0.000 2.179 175 I HA -0.220 3.934 4.170 -0.026 0.000 0.242 175 I C 2.544 178.504 176.117 -0.261 0.000 1.088 175 I CA 0.721 61.710 61.300 -0.517 0.000 1.357 175 I CB -0.599 37.093 38.000 -0.513 0.000 1.051 175 I HN -0.116 nan 8.210 nan 0.000 0.409 176 V N 0.265 119.961 119.914 -0.363 0.000 2.343 176 V HA -0.223 3.881 4.120 -0.026 0.000 0.247 176 V C 2.499 178.585 176.094 -0.014 0.000 1.051 176 V CA 1.647 63.821 62.300 -0.211 0.000 1.036 176 V CB -0.670 30.835 31.823 -0.529 0.000 0.654 176 V HN 0.399 nan 8.190 nan 0.000 0.451 177 E N 0.395 120.553 120.200 -0.071 0.000 2.077 177 E HA -0.161 4.174 4.350 -0.026 0.000 0.193 177 E C 2.341 178.967 176.600 0.044 0.000 0.989 177 E CA 1.546 57.950 56.400 0.007 0.000 0.800 177 E CB -0.424 29.256 29.700 -0.034 0.000 0.746 177 E HN 0.579 nan 8.360 nan 0.000 0.452 178 A N 1.029 123.878 122.820 0.047 0.000 1.929 178 A HA -0.174 4.131 4.320 -0.026 0.000 0.216 178 A C 2.111 179.742 177.584 0.079 0.000 1.176 178 A CA 1.440 53.530 52.037 0.088 0.000 0.628 178 A CB -0.726 18.397 19.000 0.206 0.000 0.816 178 A HN 0.341 nan 8.150 nan 0.000 0.444 179 H N -2.128 116.931 119.070 -0.019 0.000 2.321 179 H HA -0.192 4.349 4.556 -0.026 0.000 0.300 179 H C 1.941 177.238 175.328 -0.053 0.000 1.087 179 H CA 2.043 58.037 56.048 -0.089 0.000 1.319 179 H CB -0.353 29.289 29.762 -0.199 0.000 1.379 179 H HN 0.644 nan 8.280 nan 0.000 0.501 180 Y N 1.001 121.211 120.300 -0.150 0.000 2.081 180 Y HA -0.332 4.203 4.550 -0.026 0.000 0.280 180 Y C 3.099 178.898 175.900 -0.168 0.000 1.163 180 Y CA 1.712 59.712 58.100 -0.166 0.000 1.135 180 Y CB -0.031 38.409 38.460 -0.033 0.000 0.970 180 Y HN 0.150 nan 8.280 nan 0.000 0.498 181 R N 0.858 121.419 120.500 0.101 0.000 2.083 181 R HA -0.174 4.151 4.340 -0.026 0.000 0.237 181 R C 2.250 178.534 176.300 -0.027 0.000 1.137 181 R CA 1.652 57.761 56.100 0.015 0.000 0.951 181 R CB -1.085 29.199 30.300 -0.027 0.000 0.851 181 R HN 0.415 nan 8.270 nan 0.000 0.434 182 A N -0.278 122.480 122.820 -0.105 0.000 1.917 182 A HA -0.237 4.067 4.320 -0.026 0.000 0.219 182 A C 2.564 180.042 177.584 -0.176 0.000 1.182 182 A CA 1.892 53.814 52.037 -0.192 0.000 0.633 182 A CB -1.213 17.636 19.000 -0.252 0.000 0.819 182 A HN 0.579 nan 8.150 nan 0.000 0.448 183 C N -1.065 118.081 119.300 -0.257 0.000 2.446 183 C HA 0.005 4.450 4.460 -0.026 0.000 0.277 183 C C 2.637 177.590 174.990 -0.063 0.000 1.275 183 C CA 0.865 59.736 59.018 -0.245 0.000 1.727 183 C CB -1.517 25.970 27.740 -0.422 0.000 2.010 183 C HN 0.635 nan 8.230 nan 0.000 0.486 184 L N -0.558 120.678 121.223 0.023 0.000 2.012 184 L HA -0.218 4.107 4.340 -0.026 0.000 0.210 184 L C 2.516 179.430 176.870 0.073 0.000 1.073 184 L CA 1.987 56.872 54.840 0.074 0.000 0.748 184 L CB -0.788 41.332 42.059 0.103 0.000 0.891 184 L HN 0.390 nan 8.230 nan 0.000 0.431 185 Y N 0.421 120.692 120.300 -0.048 0.000 2.181 185 Y HA -0.282 4.253 4.550 -0.025 0.000 0.288 185 Y C 2.488 178.367 175.900 -0.034 0.000 1.146 185 Y CA 1.434 59.504 58.100 -0.050 0.000 1.164 185 Y CB -0.211 38.198 38.460 -0.084 0.000 0.982 185 Y HN 0.122 nan 8.280 nan 0.000 0.515 186 A N -0.341 122.546 122.820 0.111 0.000 1.972 186 A HA 0.066 4.370 4.320 -0.026 0.000 0.219 186 A C 2.014 179.683 177.584 0.141 0.000 1.169 186 A CA 1.688 53.775 52.037 0.084 0.000 0.635 186 A CB -1.405 17.597 19.000 0.004 0.000 0.810 186 A HN 1.075 nan 8.150 nan 0.000 0.446 187 G N -2.466 106.398 108.800 0.107 0.000 2.134 187 G HA2 -0.131 3.814 3.960 -0.026 0.000 0.209 187 G HA3 -0.131 3.814 3.960 -0.026 0.000 0.209 187 G C 0.112 175.180 174.900 0.281 0.000 0.993 187 G CA -0.008 45.189 45.100 0.162 0.000 0.669 187 G HN 0.804 nan 8.290 nan 0.000 0.519 188 V N 0.647 120.636 119.914 0.125 0.000 2.740 188 V HA 0.247 4.352 4.120 -0.026 0.000 0.303 188 V C 1.323 177.543 176.094 0.210 0.000 1.054 188 V CA 0.621 62.964 62.300 0.072 0.000 1.106 188 V CB 1.584 33.283 31.823 -0.206 0.000 0.957 188 V HN 0.326 nan 8.190 nan 0.000 0.486 189 K N 4.998 125.635 120.400 0.393 0.000 2.502 189 K HA 0.316 4.621 4.320 -0.026 0.000 0.244 189 K C -0.184 176.457 176.600 0.067 0.000 1.249 189 K CA -0.209 56.172 56.287 0.156 0.000 1.193 189 K CB -0.133 32.363 32.500 -0.007 0.000 1.674 189 K HN 0.661 nan 8.250 nan 0.000 0.302 190 I N 1.764 122.352 120.570 0.029 0.000 2.379 190 I HA 0.068 4.223 4.170 -0.026 0.000 0.290 190 I C 0.766 176.867 176.117 -0.027 0.000 1.063 190 I CA 0.134 61.405 61.300 -0.047 0.000 1.351 190 I CB 1.161 39.032 38.000 -0.215 0.000 1.410 190 I HN 0.530 nan 8.210 nan 0.000 0.505 191 A N 5.552 128.358 122.820 -0.023 0.000 2.095 191 A HA 0.597 4.901 4.320 -0.026 0.000 0.212 191 A C 0.896 178.506 177.584 0.043 0.000 1.162 191 A CA 0.757 52.803 52.037 0.014 0.000 0.753 191 A CB -0.174 18.824 19.000 -0.002 0.000 0.840 191 A HN 0.883 nan 8.150 nan 0.000 0.468 192 G N -2.185 106.590 108.800 -0.041 0.000 2.322 192 G HA2 0.514 4.458 3.960 -0.026 0.000 0.295 192 G HA3 0.514 4.458 3.960 -0.026 0.000 0.295 192 G C -0.825 174.055 174.900 -0.034 0.000 1.369 192 G CA 0.172 45.291 45.100 0.033 0.000 0.821 192 G HN 0.965 nan 8.290 nan 0.000 0.536 193 T N -1.460 113.174 114.554 0.134 0.000 2.853 193 T HA 0.794 5.128 4.350 -0.026 0.000 0.311 193 T C -1.054 173.769 174.700 0.206 0.000 1.307 193 T CA -0.702 61.516 62.100 0.197 0.000 1.019 193 T CB 2.265 71.303 68.868 0.284 0.000 1.264 193 T HN 1.738 nan 8.240 nan 0.000 0.497 194 N N -0.129 118.698 118.700 0.213 0.000 2.710 194 N HA 0.497 5.222 4.740 -0.026 0.000 0.257 194 N C -1.094 174.506 175.510 0.150 0.000 1.327 194 N CA -0.993 52.139 53.050 0.137 0.000 0.861 194 N CB 1.772 40.234 38.487 -0.041 0.000 1.532 194 N HN 1.049 nan 8.380 nan 0.000 0.499 195 A N 0.594 123.340 122.820 -0.124 0.000 2.440 195 A HA 0.305 4.610 4.320 -0.026 0.000 0.251 195 A C 0.379 177.702 177.584 -0.435 0.000 1.089 195 A CA -0.019 51.590 52.037 -0.713 0.000 0.779 195 A CB 0.176 18.544 19.000 -1.053 0.000 1.022 195 A HN 0.627 nan 8.150 nan 0.000 0.492 196 E N 1.107 121.073 120.200 -0.390 0.000 2.504 196 E HA 0.322 4.656 4.350 -0.026 0.000 0.253 196 E C 1.295 177.887 176.600 -0.013 0.000 1.151 196 E CA -0.592 55.755 56.400 -0.088 0.000 0.972 196 E CB 1.282 30.935 29.700 -0.079 0.000 1.247 196 E HN 0.283 nan 8.360 nan 0.000 0.519 197 V N 0.552 120.530 119.914 0.106 0.000 2.453 197 V HA -0.069 4.036 4.120 -0.026 0.000 0.247 197 V C 1.527 177.719 176.094 0.162 0.000 1.048 197 V CA 1.036 63.424 62.300 0.147 0.000 1.049 197 V CB -0.165 31.706 31.823 0.079 0.000 0.672 197 V HN 0.509 nan 8.190 nan 0.000 0.457 198 M N 2.633 122.297 119.600 0.107 0.000 2.200 198 M HA 0.274 4.739 4.480 -0.026 0.000 0.355 198 M C -2.377 173.855 176.300 -0.113 0.000 1.283 198 M CA -1.763 53.625 55.300 0.147 0.000 1.124 198 M CB 1.373 34.108 32.600 0.224 0.000 1.625 198 M HN -0.027 nan 8.290 nan 0.000 0.463 199 P HA 0.101 nan 4.420 nan 0.000 0.268 199 P C -0.288 176.946 177.300 -0.111 0.000 1.204 199 P CA 0.729 63.370 63.100 -0.765 0.000 0.768 199 P CB 0.864 31.638 31.700 -1.542 0.000 0.842 200 A N 1.309 124.074 122.820 -0.092 0.000 3.384 200 A HA -0.232 4.073 4.320 -0.026 0.000 0.260 200 A C 0.486 178.153 177.584 0.138 0.000 1.168 200 A CA 1.102 53.301 52.037 0.270 0.000 1.253 200 A CB -2.582 16.636 19.000 0.363 0.000 1.122 200 A HN 0.650 nan 8.150 nan 0.000 0.934 201 Q N -1.306 118.396 119.800 -0.163 0.000 2.282 201 Q HA 0.578 4.903 4.340 -0.026 0.000 0.260 201 Q C -0.812 174.881 176.000 -0.512 0.000 0.964 201 Q CA -0.625 55.048 55.803 -0.215 0.000 0.880 201 Q CB 0.909 29.567 28.738 -0.133 0.000 1.286 201 Q HN 0.537 nan 8.270 nan 0.000 0.445 202 W N 1.147 122.164 121.300 -0.471 0.000 3.018 202 W HA 0.487 5.132 4.660 -0.026 0.000 0.352 202 W C -0.953 175.240 176.519 -0.544 0.000 1.230 202 W CA -0.531 56.529 57.345 -0.474 0.000 1.162 202 W CB 1.669 30.828 29.460 -0.501 0.000 1.483 202 W HN 0.561 nan 8.180 nan 0.000 0.584 203 E N 1.217 121.473 120.200 0.094 0.000 2.335 203 E HA 0.455 4.790 4.350 -0.026 0.000 0.280 203 E C -1.846 174.910 176.600 0.259 0.000 0.918 203 E CA -0.686 55.759 56.400 0.075 0.000 0.765 203 E CB 1.747 31.441 29.700 -0.010 0.000 1.218 203 E HN 0.298 nan 8.360 nan 0.000 0.425 204 F N 0.728 120.770 119.950 0.152 0.000 2.563 204 F HA 0.652 5.163 4.527 -0.026 0.000 0.316 204 F C -0.966 174.825 175.800 -0.016 0.000 1.076 204 F CA -0.894 57.137 58.000 0.051 0.000 0.921 204 F CB 1.388 40.432 39.000 0.072 0.000 1.209 204 F HN 0.201 nan 8.300 nan 0.000 0.462 205 Q N 3.014 122.857 119.800 0.073 0.000 2.316 205 Q HA 0.598 4.923 4.340 -0.026 0.000 0.264 205 Q C -1.149 174.885 176.000 0.056 0.000 0.987 205 Q CA -0.594 55.204 55.803 -0.009 0.000 0.852 205 Q CB 2.563 31.296 28.738 -0.009 0.000 1.287 205 Q HN 0.550 nan 8.270 nan 0.000 0.448 206 I N 2.164 122.748 120.570 0.024 0.000 2.389 206 I HA 0.847 5.001 4.170 -0.026 0.000 0.288 206 I C 0.485 176.589 176.117 -0.022 0.000 0.999 206 I CA -0.045 61.280 61.300 0.041 0.000 1.129 206 I CB 0.606 38.656 38.000 0.082 0.000 1.288 206 I HN 0.765 nan 8.210 nan 0.000 0.444 207 G N 7.792 116.563 108.800 -0.048 0.000 2.345 207 G HA2 0.236 4.181 3.960 -0.026 0.000 0.285 207 G HA3 0.236 4.181 3.960 -0.026 0.000 0.285 207 G C -3.317 171.500 174.900 -0.138 0.000 1.297 207 G CA -0.753 44.289 45.100 -0.098 0.000 0.875 207 G HN 0.282 nan 8.290 nan 0.000 0.506 208 P HA 0.390 nan 4.420 nan 0.000 0.260 208 P C -0.246 176.841 177.300 -0.356 0.000 1.185 208 P CA -0.036 62.912 63.100 -0.253 0.000 0.763 208 P CB 0.343 31.866 31.700 -0.296 0.000 0.776 209 C N 3.440 122.620 119.300 -0.200 0.000 2.351 209 C HA 0.378 4.823 4.460 -0.026 0.000 0.326 209 C C 0.668 175.657 174.990 -0.001 0.000 1.272 209 C CA -0.485 58.426 59.018 -0.178 0.000 1.650 209 C CB 0.323 27.985 27.740 -0.130 0.000 2.257 209 C HN 0.577 nan 8.230 nan 0.000 0.505 210 E N 1.701 121.885 120.200 -0.027 0.000 2.259 210 E HA 0.467 4.802 4.350 -0.026 0.000 0.281 210 E C 1.076 177.851 176.600 0.293 0.000 1.027 210 E CA 0.768 57.293 56.400 0.208 0.000 0.838 210 E CB 0.675 30.507 29.700 0.221 0.000 1.066 210 E HN 0.967 nan 8.360 nan 0.000 0.401 211 G N 4.306 113.366 108.800 0.433 0.000 2.651 211 G HA2 -0.398 3.547 3.960 -0.026 0.000 0.315 211 G HA3 -0.398 3.547 3.960 -0.026 0.000 0.315 211 G C 0.798 175.895 174.900 0.328 0.000 1.258 211 G CA 0.439 45.787 45.100 0.414 0.000 1.002 211 G HN 0.669 nan 8.290 nan 0.000 0.551 212 I N 2.332 123.053 120.570 0.251 0.000 2.614 212 I HA -0.005 4.149 4.170 -0.026 0.000 0.258 212 I C 3.008 179.303 176.117 0.297 0.000 1.189 212 I CA 2.300 63.759 61.300 0.265 0.000 1.462 212 I CB -0.344 37.775 38.000 0.199 0.000 1.092 212 I HN 0.748 nan 8.210 nan 0.000 0.442 213 S N -0.396 115.447 115.700 0.237 0.000 2.442 213 S HA -0.248 4.207 4.470 -0.026 0.000 0.236 213 S C 1.980 176.704 174.600 0.207 0.000 1.007 213 S CA 1.173 59.522 58.200 0.249 0.000 0.965 213 S CB -0.701 62.577 63.200 0.129 0.000 0.773 213 S HN 0.459 nan 8.310 nan 0.000 0.504 214 M N 3.084 122.767 119.600 0.139 0.000 2.065 214 M HA 0.080 4.544 4.480 -0.026 0.000 0.259 214 M C 2.204 178.482 176.300 -0.037 0.000 1.071 214 M CA 2.068 57.392 55.300 0.040 0.000 1.109 214 M CB -1.495 31.099 32.600 -0.009 0.000 1.313 214 M HN 0.345 nan 8.290 nan 0.000 0.408 215 G N -0.689 108.031 108.800 -0.133 0.000 2.442 215 G HA2 -0.231 3.714 3.960 -0.026 0.000 0.219 215 G HA3 -0.231 3.714 3.960 -0.026 0.000 0.219 215 G C 1.194 175.993 174.900 -0.168 0.000 1.141 215 G CA 1.243 46.001 45.100 -0.570 0.000 0.763 215 G HN 0.510 nan 8.290 nan 0.000 0.554 216 D N -0.004 120.566 120.400 0.284 0.000 2.084 216 D HA -0.062 4.563 4.640 -0.026 0.000 0.194 216 D C 2.152 178.651 176.300 0.330 0.000 0.990 216 D CA 0.833 55.093 54.000 0.434 0.000 0.826 216 D CB -0.521 40.575 40.800 0.492 0.000 0.971 216 D HN 0.420 nan 8.370 nan 0.000 0.453 217 H N -0.249 118.930 119.070 0.182 0.000 2.353 217 H HA -0.074 4.467 4.556 -0.026 0.000 0.300 217 H C 2.192 177.507 175.328 -0.022 0.000 1.090 217 H CA 0.606 56.705 56.048 0.085 0.000 1.327 217 H CB 0.000 29.826 29.762 0.106 0.000 1.383 217 H HN 0.050 nan 8.280 nan 0.000 0.508 218 L N 0.134 121.390 121.223 0.055 0.000 2.056 218 L HA -0.136 4.189 4.340 -0.026 0.000 0.207 218 L C 2.033 178.845 176.870 -0.097 0.000 1.078 218 L CA 1.425 56.214 54.840 -0.085 0.000 0.749 218 L CB -0.651 41.238 42.059 -0.283 0.000 0.901 218 L HN 0.228 nan 8.230 nan 0.000 0.433 219 W N -1.400 119.845 121.300 -0.091 0.000 2.388 219 W HA -0.136 4.508 4.660 -0.027 0.000 0.294 219 W C 2.435 178.966 176.519 0.019 0.000 1.212 219 W CA 1.085 58.407 57.345 -0.037 0.000 1.271 219 W CB -0.146 29.301 29.460 -0.021 0.000 1.126 219 W HN -0.101 nan 8.180 nan 0.000 0.535 220 V N 0.242 120.255 119.914 0.165 0.000 2.453 220 V HA -0.255 3.849 4.120 -0.026 0.000 0.247 220 V C 2.268 178.368 176.094 0.009 0.000 1.048 220 V CA 1.784 64.079 62.300 -0.008 0.000 1.049 220 V CB -1.350 30.191 31.823 -0.469 0.000 0.672 220 V HN 0.222 nan 8.190 nan 0.000 0.457 221 A N 0.140 122.938 122.820 -0.037 0.000 1.933 221 A HA -0.230 4.075 4.320 -0.026 0.000 0.218 221 A C 2.379 180.007 177.584 0.072 0.000 1.175 221 A CA 1.819 53.838 52.037 -0.029 0.000 0.628 221 A CB -0.446 18.563 19.000 0.015 0.000 0.814 221 A HN 0.512 nan 8.150 nan 0.000 0.444 222 R N -2.064 118.520 120.500 0.140 0.000 2.075 222 R HA -0.071 4.253 4.340 -0.026 0.000 0.232 222 R C 2.005 178.377 176.300 0.120 0.000 1.126 222 R CA 1.469 57.655 56.100 0.144 0.000 0.963 222 R CB -0.505 29.904 30.300 0.182 0.000 0.858 222 R HN 0.574 nan 8.270 nan 0.000 0.435 223 F N 1.686 121.729 119.950 0.154 0.000 2.095 223 F HA -0.206 4.306 4.527 -0.025 0.000 0.298 223 F C 1.983 177.850 175.800 0.111 0.000 1.104 223 F CA 1.483 59.572 58.000 0.150 0.000 1.232 223 F CB -0.214 38.859 39.000 0.122 0.000 0.987 223 F HN -0.108 nan 8.300 nan 0.000 0.475 224 I N -0.374 120.307 120.570 0.185 0.000 2.163 224 I HA -0.305 3.850 4.170 -0.026 0.000 0.243 224 I C 2.383 178.561 176.117 0.102 0.000 1.085 224 I CA 1.233 62.684 61.300 0.251 0.000 1.347 224 I CB -0.636 37.459 38.000 0.159 0.000 1.044 224 I HN 0.255 nan 8.210 nan 0.000 0.408 225 L N 0.483 121.668 121.223 -0.064 0.000 2.012 225 L HA -0.278 4.047 4.340 -0.026 0.000 0.210 225 L C 2.676 179.348 176.870 -0.329 0.000 1.073 225 L CA 2.075 56.700 54.840 -0.359 0.000 0.748 225 L CB -0.923 40.688 42.059 -0.746 0.000 0.891 225 L HN 0.255 nan 8.230 nan 0.000 0.431 226 H N -1.054 117.848 119.070 -0.278 0.000 2.421 226 H HA -0.098 4.443 4.556 -0.026 0.000 0.298 226 H C 2.356 177.456 175.328 -0.380 0.000 1.087 226 H CA 1.428 57.278 56.048 -0.330 0.000 1.330 226 H CB -0.022 29.541 29.762 -0.330 0.000 1.388 226 H HN 0.197 nan 8.280 nan 0.000 0.526 227 R N 0.776 121.037 120.500 -0.399 0.000 2.075 227 R HA -0.031 4.294 4.340 -0.026 0.000 0.226 227 R C 2.411 178.498 176.300 -0.356 0.000 1.114 227 R CA 0.682 56.435 56.100 -0.578 0.000 0.972 227 R CB -0.765 28.889 30.300 -1.077 0.000 0.869 227 R HN 0.068 nan 8.270 nan 0.000 0.437 228 V N -0.210 119.636 119.914 -0.114 0.000 2.255 228 V HA -0.373 3.731 4.120 -0.026 0.000 0.247 228 V C 2.492 178.640 176.094 0.090 0.000 1.051 228 V CA 2.099 64.442 62.300 0.071 0.000 1.018 228 V CB -0.711 31.215 31.823 0.171 0.000 0.641 228 V HN 0.421 nan 8.190 nan 0.000 0.445 229 C N -0.448 118.849 119.300 -0.005 0.000 2.413 229 C HA -0.205 4.240 4.460 -0.026 0.000 0.276 229 C C 2.772 177.757 174.990 -0.009 0.000 1.236 229 C CA 1.477 60.490 59.018 -0.008 0.000 1.735 229 C CB -0.998 26.686 27.740 -0.093 0.000 2.031 229 C HN 0.689 nan 8.230 nan 0.000 0.474 230 E N 0.788 120.938 120.200 -0.083 0.000 2.049 230 E HA -0.274 4.061 4.350 -0.026 0.000 0.198 230 E C 1.543 178.084 176.600 -0.099 0.000 1.007 230 E CA 1.830 58.166 56.400 -0.106 0.000 0.809 230 E CB -0.187 29.407 29.700 -0.177 0.000 0.749 230 E HN 0.547 nan 8.360 nan 0.000 0.450 231 D N -0.410 119.902 120.400 -0.145 0.000 2.133 231 D HA -0.185 4.439 4.640 -0.026 0.000 0.195 231 D C 1.535 177.682 176.300 -0.254 0.000 0.997 231 D CA 1.093 54.956 54.000 -0.228 0.000 0.840 231 D CB -0.332 40.268 40.800 -0.334 0.000 0.947 231 D HN 0.244 nan 8.370 nan 0.000 0.452 232 F N -0.480 119.414 119.950 -0.093 0.000 2.780 232 F HA 0.220 4.731 4.527 -0.027 0.000 0.299 232 F C 1.957 177.709 175.800 -0.080 0.000 1.146 232 F CA 0.661 58.602 58.000 -0.098 0.000 1.428 232 F CB 0.140 39.050 39.000 -0.149 0.000 1.115 232 F HN 0.047 nan 8.300 nan 0.000 0.583 233 G N 0.808 109.655 108.800 0.078 0.000 2.143 233 G HA2 -0.209 3.736 3.960 -0.026 0.000 0.248 233 G HA3 -0.209 3.736 3.960 -0.026 0.000 0.248 233 G C 0.141 175.071 174.900 0.052 0.000 0.991 233 G CA 0.266 45.403 45.100 0.063 0.000 0.689 233 G HN 0.522 nan 8.290 nan 0.000 0.522 234 V N -2.564 117.352 119.914 0.004 0.000 3.177 234 V HA 0.909 5.013 4.120 -0.026 0.000 0.319 234 V C 0.364 176.430 176.094 -0.047 0.000 1.125 234 V CA -1.793 60.483 62.300 -0.039 0.000 1.029 234 V CB 2.073 33.764 31.823 -0.219 0.000 1.119 234 V HN 0.185 nan 8.190 nan 0.000 0.452 235 I N 1.511 122.056 120.570 -0.042 0.000 2.530 235 I HA 0.741 4.896 4.170 -0.026 0.000 0.297 235 I C 0.312 176.393 176.117 -0.060 0.000 1.011 235 I CA -0.599 60.668 61.300 -0.056 0.000 1.107 235 I CB 1.510 39.477 38.000 -0.055 0.000 1.285 235 I HN 1.025 nan 8.210 nan 0.000 0.436 236 A N 3.978 126.749 122.820 -0.081 0.000 2.271 236 A HA 0.621 4.926 4.320 -0.026 0.000 0.317 236 A C -0.074 177.367 177.584 -0.239 0.000 1.245 236 A CA -0.444 51.508 52.037 -0.142 0.000 0.857 236 A CB 0.872 19.660 19.000 -0.354 0.000 1.175 236 A HN 0.684 nan 8.150 nan 0.000 0.512 237 T N 1.627 116.078 114.554 -0.171 0.000 2.824 237 T HA 0.561 4.895 4.350 -0.026 0.000 0.280 237 T C -0.481 174.154 174.700 -0.110 0.000 0.995 237 T CA -0.282 61.707 62.100 -0.185 0.000 1.009 237 T CB -0.027 68.797 68.868 -0.073 0.000 0.955 237 T HN 0.347 nan 8.240 nan 0.000 0.452 238 F N 1.961 121.955 119.950 0.072 0.000 2.641 238 F HA 0.328 4.841 4.527 -0.024 0.000 0.302 238 F C 1.005 176.814 175.800 0.016 0.000 1.098 238 F CA -1.417 56.605 58.000 0.036 0.000 1.318 238 F CB -0.589 38.414 39.000 0.005 0.000 1.035 238 F HN 0.563 nan 8.300 nan 0.000 0.551 239 D N 2.851 123.334 120.400 0.138 0.000 2.493 239 D HA -0.015 4.610 4.640 -0.026 0.000 0.240 239 D C -1.279 175.071 176.300 0.083 0.000 1.142 239 D CA -0.905 53.147 54.000 0.087 0.000 0.872 239 D CB 1.088 41.912 40.800 0.041 0.000 1.173 239 D HN -0.016 nan 8.370 nan 0.000 0.467 240 P HA -0.056 nan 4.420 nan 0.000 0.233 240 P C -0.172 177.167 177.300 0.065 0.000 1.167 240 P CA 0.703 63.840 63.100 0.063 0.000 0.770 240 P CB 0.310 32.044 31.700 0.057 0.000 0.837 241 K N 0.574 121.012 120.400 0.064 0.000 3.088 241 K HA 0.251 4.556 4.320 -0.026 0.000 0.193 241 K C -2.031 174.605 176.600 0.060 0.000 1.176 241 K CA -1.548 54.783 56.287 0.074 0.000 0.907 241 K CB 0.558 33.107 32.500 0.082 0.000 1.139 241 K HN -0.205 nan 8.250 nan 0.000 0.597 242 P HA -0.076 nan 4.420 nan 0.000 0.218 242 P C 0.007 177.294 177.300 -0.022 0.000 1.149 242 P CA 0.764 63.854 63.100 -0.017 0.000 0.817 242 P CB 0.398 32.058 31.700 -0.067 0.000 0.785 243 I N 1.104 121.695 120.570 0.036 0.000 2.447 243 I HA 0.318 4.473 4.170 -0.026 0.000 0.287 243 I C -2.539 173.722 176.117 0.240 0.000 1.023 243 I CA -3.120 58.237 61.300 0.096 0.000 1.083 243 I CB 1.659 39.666 38.000 0.012 0.000 1.245 243 I HN -0.203 nan 8.210 nan 0.000 0.434 244 P HA 0.365 nan 4.420 nan 0.000 0.272 244 P C 0.508 177.990 177.300 0.303 0.000 1.230 244 P CA 0.573 63.808 63.100 0.225 0.000 0.788 244 P CB 0.911 32.713 31.700 0.170 0.000 0.949 245 G N 1.672 110.591 108.800 0.199 0.000 2.488 245 G HA2 -0.229 3.715 3.960 -0.026 0.000 0.237 245 G HA3 -0.229 3.715 3.960 -0.026 0.000 0.237 245 G C -0.105 174.837 174.900 0.070 0.000 1.209 245 G CA -0.354 44.828 45.100 0.137 0.000 0.929 245 G HN 0.540 nan 8.290 nan 0.000 0.578 246 N N 1.454 120.090 118.700 -0.106 0.000 2.878 246 N HA 0.265 4.990 4.740 -0.026 0.000 0.282 246 N C -1.084 174.100 175.510 -0.542 0.000 1.284 246 N CA 0.516 53.381 53.050 -0.309 0.000 1.053 246 N CB -0.458 37.779 38.487 -0.418 0.000 1.382 246 N HN 0.393 nan 8.380 nan 0.000 0.529 247 W N 0.274 121.621 121.300 0.078 0.000 2.781 247 W HA 0.324 4.970 4.660 -0.023 0.000 0.333 247 W C 0.488 177.059 176.519 0.087 0.000 1.047 247 W CA -0.864 56.553 57.345 0.120 0.000 1.236 247 W CB 0.799 30.403 29.460 0.241 0.000 1.394 247 W HN -0.051 nan 8.180 nan 0.000 0.466 248 N N 1.504 120.360 118.700 0.261 0.000 2.293 248 N HA 0.009 4.733 4.740 -0.026 0.000 0.253 248 N C 0.511 176.109 175.510 0.147 0.000 1.248 248 N CA 0.875 54.016 53.050 0.151 0.000 0.845 248 N CB 0.785 39.345 38.487 0.121 0.000 1.073 248 N HN 0.710 nan 8.380 nan 0.000 0.464 249 G N 1.204 110.067 108.800 0.104 0.000 2.588 249 G HA2 0.543 4.487 3.960 -0.026 0.000 0.281 249 G HA3 0.543 4.487 3.960 -0.026 0.000 0.281 249 G C -1.060 173.875 174.900 0.059 0.000 1.236 249 G CA -0.399 44.753 45.100 0.086 0.000 0.969 249 G HN 0.712 nan 8.290 nan 0.000 0.504 250 A N -0.789 122.058 122.820 0.044 0.000 2.330 250 A HA 0.831 5.136 4.320 -0.026 0.000 0.313 250 A C 0.339 177.914 177.584 -0.015 0.000 1.124 250 A CA 0.101 52.144 52.037 0.009 0.000 0.774 250 A CB 1.426 20.448 19.000 0.036 0.000 1.198 250 A HN 1.350 nan 8.150 nan 0.000 0.465 251 G N -0.923 107.825 108.800 -0.087 0.000 2.887 251 G HA2 0.492 4.436 3.960 -0.026 0.000 0.277 251 G HA3 0.492 4.436 3.960 -0.026 0.000 0.277 251 G C -0.739 174.007 174.900 -0.256 0.000 1.346 251 G CA -0.253 44.776 45.100 -0.118 0.000 1.058 251 G HN 1.218 nan 8.290 nan 0.000 0.535 252 C N 1.173 120.326 119.300 -0.245 0.000 3.517 252 C HA 0.453 4.898 4.460 -0.026 0.000 0.202 252 C C 0.162 175.031 174.990 -0.202 0.000 1.370 252 C CA -0.802 58.028 59.018 -0.313 0.000 1.308 252 C CB -2.170 25.359 27.740 -0.351 0.000 1.840 252 C HN 0.743 nan 8.230 nan 0.000 0.525 253 H N 1.569 120.557 119.070 -0.136 0.000 3.094 253 H HA 0.139 4.680 4.556 -0.025 0.000 0.320 253 H C 0.507 175.782 175.328 -0.089 0.000 1.000 253 H CA 0.620 56.618 56.048 -0.083 0.000 1.413 253 H CB 0.594 30.342 29.762 -0.024 0.000 1.405 253 H HN 0.437 nan 8.280 nan 0.000 0.586 254 T N 4.735 119.331 114.554 0.069 0.000 2.809 254 T HA 0.149 4.483 4.350 -0.026 0.000 0.296 254 T C 0.088 174.850 174.700 0.105 0.000 1.015 254 T CA -1.023 61.102 62.100 0.041 0.000 0.954 254 T CB 0.334 69.182 68.868 -0.032 0.000 0.950 254 T HN 0.555 nan 8.240 nan 0.000 0.450 255 N N 2.531 121.291 118.700 0.100 0.000 2.518 255 N HA 0.527 5.251 4.740 -0.026 0.000 0.283 255 N C -1.195 174.373 175.510 0.096 0.000 1.119 255 N CA -0.280 52.817 53.050 0.078 0.000 0.983 255 N CB 1.487 39.956 38.487 -0.030 0.000 1.139 255 N HN 0.474 nan 8.380 nan 0.000 0.465 256 F N 1.105 120.899 119.950 -0.261 0.000 2.588 256 F HA 0.384 4.895 4.527 -0.026 0.000 0.314 256 F C -1.030 174.574 175.800 -0.327 0.000 1.134 256 F CA -0.763 56.999 58.000 -0.396 0.000 0.961 256 F CB 1.098 39.810 39.000 -0.480 0.000 1.239 256 F HN 0.465 nan 8.300 nan 0.000 0.448 257 S N 3.250 118.517 115.700 -0.721 0.000 2.579 257 S HA 0.805 5.260 4.470 -0.026 0.000 0.272 257 S C -1.220 172.913 174.600 -0.778 0.000 1.141 257 S CA -0.710 57.057 58.200 -0.723 0.000 0.843 257 S CB 2.068 65.106 63.200 -0.270 0.000 1.122 257 S HN 0.704 nan 8.310 nan 0.000 0.468 258 T N 0.933 115.115 114.554 -0.619 0.000 2.932 258 T HA 0.459 4.794 4.350 -0.026 0.000 0.289 258 T C 1.089 175.539 174.700 -0.417 0.000 1.039 258 T CA -0.777 61.048 62.100 -0.459 0.000 1.024 258 T CB 1.711 70.367 68.868 -0.354 0.000 1.090 258 T HN 0.798 nan 8.240 nan 0.000 0.496 259 K N 1.307 121.494 120.400 -0.354 0.000 2.089 259 K HA -0.179 4.125 4.320 -0.026 0.000 0.210 259 K C 2.093 178.540 176.600 -0.255 0.000 1.048 259 K CA 1.881 57.981 56.287 -0.311 0.000 0.926 259 K CB -0.388 32.018 32.500 -0.156 0.000 0.714 259 K HN 0.597 nan 8.250 nan 0.000 0.448 260 A N 0.686 123.346 122.820 -0.266 0.000 1.969 260 A HA -0.125 4.179 4.320 -0.026 0.000 0.218 260 A C 2.050 179.550 177.584 -0.139 0.000 1.169 260 A CA 1.530 53.383 52.037 -0.307 0.000 0.635 260 A CB -0.373 18.239 19.000 -0.647 0.000 0.810 260 A HN 0.352 nan 8.150 nan 0.000 0.445 261 M N -1.098 118.429 119.600 -0.122 0.000 2.229 261 M HA -0.086 4.378 4.480 -0.026 0.000 0.264 261 M C 2.209 178.483 176.300 -0.044 0.000 1.063 261 M CA 1.205 56.497 55.300 -0.013 0.000 1.114 261 M CB -0.217 32.350 32.600 -0.055 0.000 1.387 261 M HN 0.319 nan 8.290 nan 0.000 0.420 262 R N 0.140 120.558 120.500 -0.137 0.000 2.153 262 R HA 0.048 4.372 4.340 -0.026 0.000 0.218 262 R C 0.431 176.683 176.300 -0.079 0.000 1.072 262 R CA 0.423 56.445 56.100 -0.130 0.000 0.990 262 R CB -0.129 30.004 30.300 -0.279 0.000 0.889 262 R HN 0.476 nan 8.270 nan 0.000 0.452 263 E N 1.317 121.473 120.200 -0.074 0.000 2.409 263 E HA -0.014 4.321 4.350 -0.026 0.000 0.257 263 E C -0.179 176.423 176.600 0.003 0.000 1.150 263 E CA -0.329 56.049 56.400 -0.037 0.000 0.942 263 E CB 0.509 30.185 29.700 -0.040 0.000 0.979 263 E HN -0.005 nan 8.360 nan 0.000 0.447 264 E N 1.466 121.671 120.200 0.007 0.000 2.481 264 E HA -0.136 4.198 4.350 -0.026 0.000 0.263 264 E C -0.143 176.475 176.600 0.030 0.000 0.992 264 E CA 0.445 56.853 56.400 0.014 0.000 0.938 264 E CB 0.004 29.710 29.700 0.010 0.000 0.933 264 E HN 0.527 nan 8.360 nan 0.000 0.453 265 N N 0.710 119.421 118.700 0.018 0.000 2.681 265 N HA -0.232 4.493 4.740 -0.026 0.000 0.250 265 N C 1.001 176.530 175.510 0.033 0.000 1.133 265 N CA 0.639 53.695 53.050 0.010 0.000 0.732 265 N CB -0.972 37.513 38.487 -0.003 0.000 1.107 265 N HN 0.679 nan 8.380 nan 0.000 0.559 266 G N -0.125 108.721 108.800 0.075 0.000 2.586 266 G HA2 -0.175 3.770 3.960 -0.026 0.000 0.215 266 G HA3 -0.175 3.770 3.960 -0.026 0.000 0.215 266 G C 1.347 176.300 174.900 0.088 0.000 1.128 266 G CA 0.561 45.755 45.100 0.157 0.000 0.774 266 G HN 0.310 nan 8.290 nan 0.000 0.543 267 L N 0.990 122.222 121.223 0.014 0.000 2.129 267 L HA -0.075 4.250 4.340 -0.026 0.000 0.212 267 L C 2.579 179.412 176.870 -0.062 0.000 1.087 267 L CA 2.158 56.989 54.840 -0.017 0.000 0.757 267 L CB -0.482 41.557 42.059 -0.034 0.000 0.896 267 L HN 0.283 nan 8.230 nan 0.000 0.434 268 K N -1.461 118.855 120.400 -0.140 0.000 2.044 268 K HA -0.254 4.051 4.320 -0.026 0.000 0.210 268 K C 2.099 178.481 176.600 -0.363 0.000 1.049 268 K CA 2.193 58.297 56.287 -0.305 0.000 0.927 268 K CB -0.368 31.841 32.500 -0.486 0.000 0.713 268 K HN 0.403 nan 8.250 nan 0.000 0.443 269 Y N 0.902 121.190 120.300 -0.020 0.000 2.314 269 Y HA -0.049 4.485 4.550 -0.026 0.000 0.293 269 Y C 2.105 178.005 175.900 0.001 0.000 1.129 269 Y CA 0.727 58.820 58.100 -0.011 0.000 1.201 269 Y CB -0.199 38.250 38.460 -0.019 0.000 0.999 269 Y HN 0.012 nan 8.280 nan 0.000 0.541 270 I N 0.249 120.890 120.570 0.119 0.000 2.118 270 I HA -0.342 3.813 4.170 -0.026 0.000 0.241 270 I C 2.036 178.099 176.117 -0.089 0.000 1.070 270 I CA 1.856 63.199 61.300 0.072 0.000 1.327 270 I CB -0.471 37.584 38.000 0.091 0.000 1.034 270 I HN 0.264 nan 8.210 nan 0.000 0.405 271 E N 0.559 120.709 120.200 -0.083 0.000 2.153 271 E HA -0.204 4.131 4.350 -0.026 0.000 0.194 271 E C 2.105 178.652 176.600 -0.088 0.000 0.988 271 E CA 0.989 57.326 56.400 -0.105 0.000 0.811 271 E CB -0.039 29.608 29.700 -0.088 0.000 0.746 271 E HN 0.508 nan 8.360 nan 0.000 0.466 272 E N 0.629 120.795 120.200 -0.057 0.000 2.051 272 E HA -0.203 4.131 4.350 -0.026 0.000 0.192 272 E C 2.184 178.786 176.600 0.003 0.000 0.991 272 E CA 1.015 57.405 56.400 -0.017 0.000 0.799 272 E CB -0.164 29.555 29.700 0.033 0.000 0.748 272 E HN 0.241 nan 8.360 nan 0.000 0.449 273 A N 1.383 124.216 122.820 0.022 0.000 1.933 273 A HA -0.154 4.150 4.320 -0.026 0.000 0.218 273 A C 2.205 179.747 177.584 -0.071 0.000 1.175 273 A CA 1.004 53.080 52.037 0.064 0.000 0.628 273 A CB -0.573 18.567 19.000 0.233 0.000 0.814 273 A HN 0.122 nan 8.150 nan 0.000 0.444 274 I N -0.721 119.705 120.570 -0.240 0.000 2.179 274 I HA -0.241 3.914 4.170 -0.026 0.000 0.242 274 I C 2.546 178.626 176.117 -0.061 0.000 1.088 274 I CA 1.675 62.855 61.300 -0.201 0.000 1.357 274 I CB -0.295 37.566 38.000 -0.232 0.000 1.051 274 I HN 0.381 nan 8.210 nan 0.000 0.409 275 E N 1.857 122.017 120.200 -0.067 0.000 2.065 275 E HA -0.273 4.062 4.350 -0.026 0.000 0.201 275 E C 2.020 178.560 176.600 -0.099 0.000 1.016 275 E CA 1.879 58.237 56.400 -0.070 0.000 0.818 275 E CB -0.134 29.536 29.700 -0.050 0.000 0.749 275 E HN 0.307 nan 8.360 nan 0.000 0.453 276 K N -0.106 120.259 120.400 -0.057 0.000 2.044 276 K HA -0.165 4.139 4.320 -0.026 0.000 0.210 276 K C 2.409 178.950 176.600 -0.097 0.000 1.049 276 K CA 1.707 57.968 56.287 -0.043 0.000 0.927 276 K CB -0.453 32.065 32.500 0.030 0.000 0.713 276 K HN 0.215 nan 8.250 nan 0.000 0.443 277 L N 1.466 122.626 121.223 -0.105 0.000 2.079 277 L HA -0.198 4.127 4.340 -0.026 0.000 0.210 277 L C 2.711 179.263 176.870 -0.531 0.000 1.081 277 L CA 1.428 56.149 54.840 -0.198 0.000 0.752 277 L CB -0.733 41.328 42.059 0.003 0.000 0.896 277 L HN 0.311 nan 8.230 nan 0.000 0.433 278 S N -0.313 114.922 115.700 -0.776 0.000 2.465 278 S HA -0.199 4.256 4.470 -0.026 0.000 0.241 278 S C 1.738 175.942 174.600 -0.661 0.000 1.000 278 S CA 1.076 58.473 58.200 -1.338 0.000 0.964 278 S CB -0.214 62.555 63.200 -0.719 0.000 0.763 278 S HN 0.419 nan 8.310 nan 0.000 0.512 279 K N 0.050 120.239 120.400 -0.352 0.000 2.374 279 K HA 0.294 4.599 4.320 -0.026 0.000 0.196 279 K C 1.017 177.559 176.600 -0.098 0.000 1.023 279 K CA -0.035 56.145 56.287 -0.179 0.000 1.103 279 K CB 0.368 32.797 32.500 -0.118 0.000 0.848 279 K HN 0.135 nan 8.250 nan 0.000 0.528 280 R N -0.528 119.915 120.500 -0.095 0.000 2.659 280 R HA 0.079 4.404 4.340 -0.026 0.000 0.418 280 R C 0.476 176.860 176.300 0.139 0.000 1.076 280 R CA 0.005 56.139 56.100 0.056 0.000 1.093 280 R CB 0.142 30.515 30.300 0.121 0.000 1.400 280 R HN 0.228 nan 8.270 nan 0.000 0.583 281 H N 1.333 120.392 119.070 -0.019 0.000 2.352 281 H HA -0.076 4.465 4.556 -0.026 0.000 0.299 281 H C 1.759 177.151 175.328 0.108 0.000 1.097 281 H CA 1.901 57.998 56.048 0.080 0.000 1.311 281 H CB 0.603 30.445 29.762 0.132 0.000 1.377 281 H HN -0.010 nan 8.280 nan 0.000 0.504 282 Q N -0.731 119.108 119.800 0.064 0.000 2.172 282 Q HA -0.151 4.174 4.340 -0.026 0.000 0.200 282 Q C 2.067 178.068 176.000 0.001 0.000 0.964 282 Q CA 1.318 57.119 55.803 -0.003 0.000 0.855 282 Q CB -0.563 28.220 28.738 0.074 0.000 0.918 282 Q HN 0.634 nan 8.270 nan 0.000 0.444 283 Y N 0.901 121.176 120.300 -0.041 0.000 2.181 283 Y HA -0.234 4.301 4.550 -0.025 0.000 0.288 283 Y C 2.181 177.966 175.900 -0.191 0.000 1.146 283 Y CA 1.779 59.839 58.100 -0.066 0.000 1.164 283 Y CB -0.313 38.145 38.460 -0.004 0.000 0.982 283 Y HN 0.268 nan 8.280 nan 0.000 0.515 284 H N -0.736 118.114 119.070 -0.367 0.000 2.326 284 H HA -0.154 4.386 4.556 -0.026 0.000 0.301 284 H C 2.260 176.991 175.328 -0.995 0.000 1.081 284 H CA 1.563 57.118 56.048 -0.821 0.000 1.334 284 H CB 0.019 29.402 29.762 -0.632 0.000 1.385 284 H HN 0.297 nan 8.280 nan 0.000 0.504 285 I N 1.195 121.470 120.570 -0.492 0.000 2.194 285 I HA -0.290 3.864 4.170 -0.026 0.000 0.246 285 I C 2.399 178.393 176.117 -0.204 0.000 1.093 285 I CA 1.325 62.445 61.300 -0.300 0.000 1.355 285 I CB -0.850 37.006 38.000 -0.239 0.000 1.046 285 I HN 0.241 nan 8.210 nan 0.000 0.413 286 R N 0.402 120.763 120.500 -0.231 0.000 2.148 286 R HA -0.038 4.286 4.340 -0.026 0.000 0.227 286 R C 2.143 178.329 176.300 -0.191 0.000 1.103 286 R CA 1.245 57.246 56.100 -0.166 0.000 0.983 286 R CB -0.243 29.974 30.300 -0.137 0.000 0.874 286 R HN 0.357 nan 8.270 nan 0.000 0.451 287 A N -0.235 122.378 122.820 -0.346 0.000 2.167 287 A HA -0.064 4.241 4.320 -0.026 0.000 0.214 287 A C 0.969 178.606 177.584 0.089 0.000 1.151 287 A CA 0.672 52.569 52.037 -0.234 0.000 0.735 287 A CB -0.047 18.667 19.000 -0.477 0.000 0.802 287 A HN 0.222 nan 8.150 nan 0.000 0.467 288 Y N 0.259 120.486 120.300 -0.123 0.000 2.457 288 Y HA 0.225 4.760 4.550 -0.026 0.000 0.263 288 Y C 0.005 175.875 175.900 -0.050 0.000 1.164 288 Y CA -0.600 57.456 58.100 -0.074 0.000 1.274 288 Y CB 0.003 38.439 38.460 -0.040 0.000 1.097 288 Y HN 0.647 nan 8.280 nan 0.000 0.523 289 D N -3.338 117.125 120.400 0.105 0.000 2.583 289 D HA 0.307 4.931 4.640 -0.026 0.000 0.248 289 D C -2.729 173.603 176.300 0.054 0.000 1.209 289 D CA -2.092 51.945 54.000 0.061 0.000 0.848 289 D CB 1.736 42.571 40.800 0.059 0.000 1.431 289 D HN -0.323 nan 8.370 nan 0.000 0.436 290 P HA 0.048 nan 4.420 nan 0.000 0.230 290 P C 0.251 177.581 177.300 0.051 0.000 1.158 290 P CA 0.743 63.882 63.100 0.065 0.000 0.769 290 P CB 0.217 31.967 31.700 0.085 0.000 0.807 291 K N -0.796 119.631 120.400 0.045 0.000 2.493 291 K HA 0.321 4.626 4.320 -0.026 0.000 0.207 291 K C 0.823 177.440 176.600 0.029 0.000 1.033 291 K CA 0.212 56.521 56.287 0.037 0.000 1.161 291 K CB -0.308 32.215 32.500 0.039 0.000 0.873 291 K HN 0.015 nan 8.250 nan 0.000 0.491 292 G N 0.704 109.517 108.800 0.021 0.000 2.225 292 G HA2 -0.300 3.644 3.960 -0.026 0.000 0.267 292 G HA3 -0.300 3.644 3.960 -0.026 0.000 0.267 292 G C 0.681 175.583 174.900 0.003 0.000 1.024 292 G CA 0.511 45.613 45.100 0.004 0.000 0.784 292 G HN 0.577 nan 8.290 nan 0.000 0.507 293 G N -1.743 107.068 108.800 0.019 0.000 2.336 293 G HA2 -0.183 3.762 3.960 -0.026 0.000 0.194 293 G HA3 -0.183 3.762 3.960 -0.026 0.000 0.194 293 G C 1.240 176.163 174.900 0.038 0.000 0.999 293 G CA 0.480 45.594 45.100 0.025 0.000 0.669 293 G HN 1.044 nan 8.290 nan 0.000 0.482 294 L N 0.772 122.017 121.223 0.036 0.000 2.141 294 L HA 0.069 4.394 4.340 -0.026 0.000 0.209 294 L C 2.404 179.301 176.870 0.044 0.000 1.094 294 L CA 1.580 56.443 54.840 0.039 0.000 0.763 294 L CB -0.433 41.647 42.059 0.035 0.000 0.908 294 L HN 0.093 nan 8.230 nan 0.000 0.437 295 D N 0.131 120.559 120.400 0.047 0.000 2.084 295 D HA -0.159 4.465 4.640 -0.026 0.000 0.196 295 D C 1.967 178.301 176.300 0.056 0.000 0.985 295 D CA 1.011 55.041 54.000 0.051 0.000 0.826 295 D CB -0.297 40.534 40.800 0.053 0.000 0.978 295 D HN 0.159 nan 8.370 nan 0.000 0.456 296 N N 0.730 119.467 118.700 0.061 0.000 2.272 296 N HA -0.111 4.614 4.740 -0.026 0.000 0.185 296 N C 1.558 177.109 175.510 0.068 0.000 1.014 296 N CA 0.872 53.964 53.050 0.069 0.000 0.870 296 N CB -0.144 38.393 38.487 0.083 0.000 0.975 296 N HN 0.097 nan 8.380 nan 0.000 0.433 297 A N 0.792 123.648 122.820 0.061 0.000 2.070 297 A HA -0.099 4.205 4.320 -0.026 0.000 0.220 297 A C 2.146 179.766 177.584 0.059 0.000 1.159 297 A CA 0.988 53.061 52.037 0.060 0.000 0.656 297 A CB -0.261 18.771 19.000 0.053 0.000 0.800 297 A HN 0.284 nan 8.150 nan 0.000 0.453 298 R N -1.392 119.144 120.500 0.059 0.000 2.236 298 R HA 0.038 4.362 4.340 -0.026 0.000 0.208 298 R C 2.252 178.593 176.300 0.067 0.000 1.036 298 R CA 1.140 57.277 56.100 0.062 0.000 1.001 298 R CB -0.070 30.267 30.300 0.061 0.000 0.896 298 R HN 0.610 nan 8.270 nan 0.000 0.464 299 R N 0.349 120.890 120.500 0.068 0.000 2.164 299 R HA 0.150 4.475 4.340 -0.026 0.000 0.198 299 R C 0.443 176.784 176.300 0.068 0.000 1.028 299 R CA 0.181 56.323 56.100 0.071 0.000 1.083 299 R CB 0.449 30.792 30.300 0.072 0.000 1.026 299 R HN 0.064 nan 8.270 nan 0.000 0.514 300 L N 3.083 124.349 121.223 0.072 0.000 2.423 300 L HA 0.270 4.594 4.340 -0.026 0.000 0.249 300 L C 0.569 177.477 176.870 0.063 0.000 1.276 300 L CA -0.312 54.572 54.840 0.075 0.000 1.199 300 L CB 0.330 42.447 42.059 0.097 0.000 1.407 300 L HN 0.418 nan 8.230 nan 0.000 0.410 307 S N 2.292 117.996 115.700 0.007 0.000 2.672 307 S HA 0.613 5.068 4.470 -0.026 0.000 0.276 307 S C -0.183 174.435 174.600 0.030 0.000 1.207 307 S CA -0.676 57.523 58.200 -0.001 0.000 1.002 307 S CB 1.030 64.223 63.200 -0.013 0.000 0.998 307 S HN 0.541 nan 8.310 nan 0.000 0.542 308 N N 0.102 118.816 118.700 0.023 0.000 2.529 308 N HA 0.153 4.878 4.740 -0.026 0.000 0.278 308 N C 0.803 176.375 175.510 0.104 0.000 1.146 308 N CA -0.313 52.766 53.050 0.048 0.000 0.980 308 N CB 0.974 39.477 38.487 0.026 0.000 1.124 308 N HN 0.794 nan 8.380 nan 0.000 0.458 309 I N 3.238 123.884 120.570 0.126 0.000 2.361 309 I HA -0.216 3.938 4.170 -0.026 0.000 0.251 309 I C 1.238 177.532 176.117 0.295 0.000 1.133 309 I CA 1.041 62.456 61.300 0.193 0.000 1.413 309 I CB 0.084 38.161 38.000 0.127 0.000 1.073 309 I HN 0.515 nan 8.210 nan 0.000 0.424 310 N N 0.554 119.363 118.700 0.181 0.000 2.422 310 N HA 0.012 4.737 4.740 -0.026 0.000 0.181 310 N C -0.472 175.078 175.510 0.066 0.000 1.080 310 N CA 0.550 53.697 53.050 0.163 0.000 0.893 310 N CB 0.039 38.581 38.487 0.092 0.000 0.973 310 N HN 0.337 nan 8.380 nan 0.000 0.456 311 D N 0.063 120.447 120.400 -0.026 0.000 2.278 311 D HA 0.157 4.781 4.640 -0.026 0.000 0.245 311 D C -0.865 175.233 176.300 -0.337 0.000 1.052 311 D CA -0.464 53.451 54.000 -0.142 0.000 0.834 311 D CB 1.391 42.157 40.800 -0.057 0.000 1.194 311 D HN -0.051 nan 8.370 nan 0.000 0.481 312 F N 2.252 121.884 119.950 -0.530 0.000 2.404 312 F HA 0.369 4.881 4.527 -0.026 0.000 0.345 312 F C 0.120 175.822 175.800 -0.164 0.000 1.110 312 F CA -0.177 57.583 58.000 -0.400 0.000 1.130 312 F CB 0.687 39.486 39.000 -0.336 0.000 1.129 312 F HN 0.251 nan 8.300 nan 0.000 0.500 313 S N 4.330 119.643 115.700 -0.646 0.000 2.588 313 S HA 0.954 5.408 4.470 -0.026 0.000 0.275 313 S C -1.170 173.102 174.600 -0.547 0.000 1.130 313 S CA -0.704 57.255 58.200 -0.402 0.000 0.855 313 S CB 1.585 64.660 63.200 -0.208 0.000 1.116 313 S HN 1.114 nan 8.310 nan 0.000 0.472 314 A N 0.022 122.685 122.820 -0.262 0.000 2.515 314 A HA 1.023 5.328 4.320 -0.026 0.000 0.298 314 A C -0.126 177.399 177.584 -0.098 0.000 1.059 314 A CA -0.365 51.562 52.037 -0.183 0.000 0.698 314 A CB 1.405 20.349 19.000 -0.093 0.000 1.289 314 A HN 2.088 nan 8.150 nan 0.000 0.404 315 G N -0.554 108.199 108.800 -0.079 0.000 2.579 315 G HA2 0.563 4.507 3.960 -0.026 0.000 0.292 315 G HA3 0.563 4.507 3.960 -0.026 0.000 0.292 315 G C -1.257 173.617 174.900 -0.043 0.000 1.484 315 G CA -0.456 44.611 45.100 -0.055 0.000 0.813 315 G HN 1.191 nan 8.290 nan 0.000 0.515 316 V N 1.595 121.487 119.914 -0.037 0.000 2.493 316 V HA 0.343 4.448 4.120 -0.026 0.000 0.292 316 V C 1.583 177.658 176.094 -0.031 0.000 1.016 316 V CA 1.487 63.767 62.300 -0.033 0.000 1.097 316 V CB 0.331 32.134 31.823 -0.032 0.000 0.947 316 V HN 2.503 nan 8.190 nan 0.000 0.479 317 A N 4.464 127.267 122.820 -0.027 0.000 2.861 317 A HA -0.218 4.087 4.320 -0.026 0.000 0.261 317 A C 0.801 178.365 177.584 -0.032 0.000 1.351 317 A CA 1.176 53.198 52.037 -0.024 0.000 0.904 317 A CB -1.941 17.047 19.000 -0.020 0.000 1.076 317 A HN 0.892 nan 8.150 nan 0.000 0.729 318 N N -0.045 118.630 118.700 -0.041 0.000 2.558 318 N HA 0.327 5.051 4.740 -0.026 0.000 0.233 318 N C 0.797 176.269 175.510 -0.064 0.000 1.038 318 N CA -0.387 52.632 53.050 -0.052 0.000 0.934 318 N CB 0.225 38.678 38.487 -0.058 0.000 1.175 318 N HN 0.479 nan 8.380 nan 0.000 0.512 319 R N 0.989 121.452 120.500 -0.062 0.000 2.323 319 R HA 0.126 4.451 4.340 -0.026 0.000 0.198 319 R C 0.638 176.894 176.300 -0.073 0.000 0.988 319 R CA 0.382 56.438 56.100 -0.074 0.000 1.041 319 R CB 0.353 30.616 30.300 -0.062 0.000 0.926 319 R HN 0.355 nan 8.270 nan 0.000 0.476 320 S N -0.162 115.498 115.700 -0.067 0.000 2.535 320 S HA 0.216 4.671 4.470 -0.026 0.000 0.214 320 S C 0.358 174.914 174.600 -0.074 0.000 0.980 320 S CA -0.209 57.954 58.200 -0.061 0.000 0.907 320 S CB 0.813 63.981 63.200 -0.053 0.000 0.790 320 S HN 0.331 nan 8.310 nan 0.000 0.510 321 A N 0.771 123.534 122.820 -0.094 0.000 2.279 321 A HA 0.623 4.928 4.320 -0.026 0.000 0.303 321 A C 1.294 178.789 177.584 -0.148 0.000 1.108 321 A CA -0.427 51.530 52.037 -0.133 0.000 0.830 321 A CB 0.383 19.299 19.000 -0.140 0.000 1.106 321 A HN 0.191 nan 8.150 nan 0.000 0.493 322 S N -0.159 115.405 115.700 -0.226 0.000 2.353 322 S HA -0.097 4.357 4.470 -0.026 0.000 0.222 322 S C 0.467 174.979 174.600 -0.147 0.000 1.035 322 S CA 1.486 59.560 58.200 -0.210 0.000 1.025 322 S CB -0.384 62.524 63.200 -0.486 0.000 0.902 322 S HN 0.544 nan 8.310 nan 0.000 0.440 323 I N 0.739 121.181 120.570 -0.213 0.000 2.406 323 I HA 0.377 4.532 4.170 -0.026 0.000 0.290 323 I C -0.118 175.973 176.117 -0.043 0.000 0.999 323 I CA -0.435 60.838 61.300 -0.046 0.000 1.124 323 I CB 1.712 39.716 38.000 0.006 0.000 1.289 323 I HN 0.001 nan 8.210 nan 0.000 0.441 324 R N 7.101 127.612 120.500 0.018 0.000 2.445 324 R HA 0.649 4.974 4.340 -0.026 0.000 0.308 324 R C -1.316 175.020 176.300 0.060 0.000 0.961 324 R CA -0.511 55.592 56.100 0.005 0.000 0.862 324 R CB 1.045 31.331 30.300 -0.024 0.000 1.144 324 R HN 0.588 nan 8.270 nan 0.000 0.447 325 I N 6.787 127.369 120.570 0.020 0.000 2.301 325 I HA 0.255 4.409 4.170 -0.026 0.000 0.292 325 I C -1.963 174.134 176.117 -0.033 0.000 1.046 325 I CA -2.424 58.880 61.300 0.006 0.000 1.282 325 I CB 1.527 39.518 38.000 -0.015 0.000 1.409 325 I HN 0.456 nan 8.210 nan 0.000 0.484 326 P HA 0.048 nan 4.420 nan 0.000 0.266 326 P C 0.613 177.871 177.300 -0.071 0.000 1.195 326 P CA -0.136 62.922 63.100 -0.071 0.000 0.768 326 P CB 0.592 32.213 31.700 -0.132 0.000 0.838 327 R N 1.711 122.190 120.500 -0.035 0.000 2.117 327 R HA -0.146 4.179 4.340 -0.026 0.000 0.243 327 R C 1.422 177.701 176.300 -0.034 0.000 1.143 327 R CA 2.084 58.167 56.100 -0.029 0.000 0.968 327 R CB -0.664 29.629 30.300 -0.012 0.000 0.863 327 R HN 0.465 nan 8.270 nan 0.000 0.444 328 T N 0.056 114.590 114.554 -0.034 0.000 2.867 328 T HA -0.077 4.258 4.350 -0.026 0.000 0.268 328 T C 1.767 176.434 174.700 -0.055 0.000 1.057 328 T CA 1.211 63.296 62.100 -0.026 0.000 1.136 328 T CB -0.014 68.855 68.868 0.002 0.000 0.874 328 T HN 0.035 nan 8.240 nan 0.000 0.466 329 V N 1.364 121.209 119.914 -0.115 0.000 2.323 329 V HA -0.041 4.064 4.120 -0.026 0.000 0.244 329 V C 2.901 178.948 176.094 -0.079 0.000 1.041 329 V CA 1.908 64.124 62.300 -0.139 0.000 1.025 329 V CB -1.312 30.352 31.823 -0.265 0.000 0.656 329 V HN 0.561 nan 8.190 nan 0.000 0.451 330 G N -0.870 107.890 108.800 -0.068 0.000 2.475 330 G HA2 -0.259 3.686 3.960 -0.026 0.000 0.220 330 G HA3 -0.259 3.686 3.960 -0.026 0.000 0.220 330 G C 1.509 176.389 174.900 -0.034 0.000 1.125 330 G CA 0.702 45.775 45.100 -0.046 0.000 0.755 330 G HN 0.474 nan 8.290 nan 0.000 0.565 331 Q N 0.251 120.033 119.800 -0.030 0.000 2.033 331 Q HA -0.020 4.305 4.340 -0.026 0.000 0.196 331 Q C 2.388 178.378 176.000 -0.016 0.000 0.970 331 Q CA 1.137 56.929 55.803 -0.019 0.000 0.828 331 Q CB -0.255 28.475 28.738 -0.012 0.000 0.895 331 Q HN 0.633 nan 8.270 nan 0.000 0.440 332 E N 0.782 120.972 120.200 -0.016 0.000 2.427 332 E HA -0.047 4.288 4.350 -0.026 0.000 0.196 332 E C -0.139 176.454 176.600 -0.012 0.000 1.028 332 E CA -0.010 56.385 56.400 -0.009 0.000 0.864 332 E CB 0.074 29.773 29.700 -0.002 0.000 0.813 332 E HN 0.227 nan 8.360 nan 0.000 0.514 333 K N 0.564 120.951 120.400 -0.021 0.000 3.160 333 K HA -0.238 4.067 4.320 -0.026 0.000 0.280 333 K C -0.537 176.055 176.600 -0.014 0.000 1.154 333 K CA 1.066 57.340 56.287 -0.022 0.000 0.822 333 K CB -1.614 30.874 32.500 -0.020 0.000 1.239 333 K HN 0.266 nan 8.250 nan 0.000 0.489 334 K N -2.328 118.063 120.400 -0.015 0.000 2.578 334 K HA 0.726 5.030 4.320 -0.026 0.000 0.287 334 K C 0.274 176.864 176.600 -0.017 0.000 1.010 334 K CA -0.758 55.526 56.287 -0.005 0.000 0.889 334 K CB 2.124 34.626 32.500 0.004 0.000 1.514 334 K HN 0.107 nan 8.250 nan 0.000 0.424 335 G N 0.069 108.870 108.800 0.002 0.000 1.954 335 G HA2 0.039 3.984 3.960 -0.026 0.000 0.169 335 G HA3 0.039 3.984 3.960 -0.026 0.000 0.169 335 G C -1.707 173.252 174.900 0.098 0.000 1.013 335 G CA -0.019 45.109 45.100 0.047 0.000 1.258 335 G HN 1.211 nan 8.290 nan 0.000 0.442 336 Y N -0.483 119.834 120.300 0.029 0.000 2.638 336 Y HA 0.814 5.348 4.550 -0.026 0.000 0.335 336 Y C -0.674 175.313 175.900 0.145 0.000 1.155 336 Y CA -1.750 56.358 58.100 0.013 0.000 1.046 336 Y CB 0.803 39.238 38.460 -0.042 0.000 1.303 336 Y HN 1.267 nan 8.280 nan 0.000 0.460 337 F N -0.626 119.442 119.950 0.198 0.000 2.579 337 F HA 0.739 5.251 4.527 -0.026 0.000 0.324 337 F C -0.748 175.232 175.800 0.300 0.000 1.058 337 F CA -1.276 56.822 58.000 0.163 0.000 0.944 337 F CB 2.140 41.213 39.000 0.122 0.000 1.245 337 F HN 0.703 nan 8.300 nan 0.000 0.477 338 E N 1.761 122.198 120.200 0.395 0.000 2.092 338 E HA 0.108 4.442 4.350 -0.026 0.000 0.271 338 E C -1.565 175.199 176.600 0.273 0.000 0.919 338 E CA -0.681 55.877 56.400 0.262 0.000 0.760 338 E CB 0.826 30.630 29.700 0.174 0.000 1.106 338 E HN 0.679 nan 8.360 nan 0.000 0.408 339 D N 4.196 124.749 120.400 0.254 0.000 2.339 339 D HA 0.094 4.718 4.640 -0.026 0.000 0.241 339 D C 0.361 176.726 176.300 0.109 0.000 1.183 339 D CA -0.041 54.103 54.000 0.240 0.000 0.859 339 D CB 0.628 41.614 40.800 0.310 0.000 1.067 339 D HN 0.492 nan 8.370 nan 0.000 0.484 340 R N 2.725 123.241 120.500 0.027 0.000 2.317 340 R HA 0.161 4.485 4.340 -0.026 0.000 0.208 340 R C 1.585 177.936 176.300 0.085 0.000 0.914 340 R CA 0.009 56.048 56.100 -0.102 0.000 1.060 340 R CB 0.678 30.786 30.300 -0.320 0.000 1.015 340 R HN 0.280 nan 8.270 nan 0.000 0.498 341 R N 0.704 121.295 120.500 0.151 0.000 2.119 341 R HA 0.042 4.366 4.340 -0.026 0.000 0.222 341 R C -1.634 174.763 176.300 0.161 0.000 1.088 341 R CA 0.023 56.259 56.100 0.227 0.000 0.984 341 R CB -1.147 29.397 30.300 0.407 0.000 0.884 341 R HN 0.078 nan 8.270 nan 0.000 0.447 342 P HA -0.062 nan 4.420 nan 0.000 0.261 342 P C -0.171 177.072 177.300 -0.094 0.000 1.183 342 P CA 0.580 63.503 63.100 -0.296 0.000 0.761 342 P CB 0.900 32.264 31.700 -0.560 0.000 0.785 343 S N 3.213 118.889 115.700 -0.040 0.000 2.569 343 S HA 0.183 4.638 4.470 -0.026 0.000 0.274 343 S C 1.644 176.183 174.600 -0.102 0.000 1.353 343 S CA 0.129 58.312 58.200 -0.027 0.000 1.023 343 S CB 0.121 63.330 63.200 0.015 0.000 0.876 343 S HN 0.457 nan 8.310 nan 0.000 0.540 344 A N 3.110 125.885 122.820 -0.075 0.000 2.067 344 A HA -0.052 4.253 4.320 -0.026 0.000 0.219 344 A C 1.505 178.980 177.584 -0.181 0.000 1.158 344 A CA 1.473 53.428 52.037 -0.136 0.000 0.661 344 A CB -0.934 18.057 19.000 -0.014 0.000 0.801 344 A HN 1.004 nan 8.150 nan 0.000 0.452 345 N N -0.548 118.123 118.700 -0.049 0.000 2.276 345 N HA 0.127 4.852 4.740 -0.026 0.000 0.212 345 N C 0.537 176.008 175.510 -0.065 0.000 1.127 345 N CA 0.051 53.097 53.050 -0.007 0.000 0.834 345 N CB -0.475 38.089 38.487 0.128 0.000 1.014 345 N HN 0.505 nan 8.380 nan 0.000 0.491 346 C N -0.166 119.044 119.300 -0.150 0.000 2.705 346 C HA 0.266 4.711 4.460 -0.026 0.000 0.382 346 C C 0.516 175.390 174.990 -0.192 0.000 1.322 346 C CA -1.149 57.789 59.018 -0.133 0.000 2.290 346 C CB 0.670 28.293 27.740 -0.196 0.000 2.650 346 C HN 0.353 nan 8.230 nan 0.000 0.695 347 D N 2.846 123.205 120.400 -0.069 0.000 2.274 347 D HA 0.321 4.946 4.640 -0.026 0.000 0.239 347 D C -1.090 175.114 176.300 -0.159 0.000 1.104 347 D CA -2.187 51.801 54.000 -0.020 0.000 0.840 347 D CB 1.552 42.532 40.800 0.300 0.000 1.100 347 D HN 0.449 nan 8.370 nan 0.000 0.477 348 P HA -0.140 nan 4.420 nan 0.000 0.219 348 P C 1.379 178.498 177.300 -0.302 0.000 1.146 348 P CA 0.751 63.581 63.100 -0.452 0.000 0.808 348 P CB 0.068 31.375 31.700 -0.655 0.000 0.779 349 F N 0.699 120.659 119.950 0.017 0.000 2.186 349 F HA -0.085 4.427 4.527 -0.026 0.000 0.299 349 F C 2.944 178.736 175.800 -0.014 0.000 1.090 349 F CA 1.359 59.374 58.000 0.025 0.000 1.307 349 F CB -1.613 37.459 39.000 0.119 0.000 1.019 349 F HN -0.003 nan 8.300 nan 0.000 0.489 350 S N -0.076 115.728 115.700 0.172 0.000 2.368 350 S HA -0.109 4.345 4.470 -0.026 0.000 0.224 350 S C 2.233 176.846 174.600 0.022 0.000 1.029 350 S CA 1.298 59.547 58.200 0.082 0.000 0.988 350 S CB -0.559 62.688 63.200 0.078 0.000 0.838 350 S HN 0.072 nan 8.310 nan 0.000 0.462 351 V N 2.118 122.017 119.914 -0.024 0.000 2.261 351 V HA -0.155 3.950 4.120 -0.026 0.000 0.246 351 V C 2.995 179.040 176.094 -0.082 0.000 1.047 351 V CA 2.267 64.548 62.300 -0.032 0.000 1.015 351 V CB -1.618 30.046 31.823 -0.266 0.000 0.642 351 V HN 0.844 nan 8.190 nan 0.000 0.446 352 T N -1.316 113.077 114.554 -0.269 0.000 2.746 352 T HA -0.274 4.061 4.350 -0.026 0.000 0.267 352 T C 1.781 176.387 174.700 -0.157 0.000 1.039 352 T CA 1.755 63.548 62.100 -0.511 0.000 1.142 352 T CB -0.475 67.774 68.868 -1.031 0.000 0.866 352 T HN 0.600 nan 8.240 nan 0.000 0.444 353 E N 1.639 121.817 120.200 -0.037 0.000 2.118 353 E HA -0.132 4.202 4.350 -0.026 0.000 0.195 353 E C 2.344 178.993 176.600 0.081 0.000 0.992 353 E CA 1.112 57.545 56.400 0.055 0.000 0.804 353 E CB -0.481 29.263 29.700 0.074 0.000 0.741 353 E HN 0.675 nan 8.360 nan 0.000 0.458 354 A N 0.778 123.624 122.820 0.044 0.000 1.897 354 A HA -0.075 4.229 4.320 -0.026 0.000 0.215 354 A C 2.171 179.871 177.584 0.193 0.000 1.181 354 A CA 0.806 52.856 52.037 0.023 0.000 0.620 354 A CB -0.524 18.267 19.000 -0.348 0.000 0.821 354 A HN 0.295 nan 8.150 nan 0.000 0.443 355 L N -0.187 121.166 121.223 0.217 0.000 2.012 355 L HA -0.209 4.116 4.340 -0.026 0.000 0.210 355 L C 2.421 179.370 176.870 0.132 0.000 1.073 355 L CA 0.974 55.933 54.840 0.200 0.000 0.748 355 L CB -0.513 41.471 42.059 -0.125 0.000 0.891 355 L HN 0.310 nan 8.230 nan 0.000 0.431 356 I N -0.204 120.438 120.570 0.120 0.000 2.179 356 I HA -0.253 3.902 4.170 -0.026 0.000 0.242 356 I C 2.705 178.934 176.117 0.188 0.000 1.088 356 I CA 1.519 62.933 61.300 0.190 0.000 1.357 356 I CB -1.196 36.929 38.000 0.209 0.000 1.051 356 I HN 0.274 nan 8.210 nan 0.000 0.409 357 R N -0.069 120.533 120.500 0.170 0.000 2.091 357 R HA -0.141 4.184 4.340 -0.026 0.000 0.238 357 R C 2.291 178.679 176.300 0.146 0.000 1.136 357 R CA 1.998 58.183 56.100 0.142 0.000 0.959 357 R CB -0.515 29.865 30.300 0.134 0.000 0.856 357 R HN 0.368 nan 8.270 nan 0.000 0.437 358 T N -0.201 114.492 114.554 0.230 0.000 2.770 358 T HA -0.096 4.239 4.350 -0.026 0.000 0.258 358 T C 1.982 176.800 174.700 0.197 0.000 1.039 358 T CA 1.120 63.359 62.100 0.232 0.000 1.143 358 T CB -0.112 69.002 68.868 0.410 0.000 0.866 358 T HN 0.343 nan 8.240 nan 0.000 0.428 359 C N 0.362 119.816 119.300 0.257 0.000 2.485 359 C HA 0.355 4.799 4.460 -0.026 0.000 0.278 359 C C 2.478 177.615 174.990 0.245 0.000 1.356 359 C CA 0.112 59.303 59.018 0.288 0.000 1.747 359 C CB -0.883 27.149 27.740 0.487 0.000 2.001 359 C HN 0.479 nan 8.230 nan 0.000 0.501 360 L N -0.779 120.578 121.223 0.224 0.000 2.547 360 L HA 0.233 4.558 4.340 -0.026 0.000 0.218 360 L C 1.657 178.598 176.870 0.119 0.000 1.048 360 L CA 0.688 55.635 54.840 0.178 0.000 0.859 360 L CB -0.244 41.938 42.059 0.205 0.000 1.128 360 L HN 0.213 nan 8.230 nan 0.000 0.483 361 L N -0.062 121.228 121.223 0.112 0.000 2.607 361 L HA 0.164 4.489 4.340 -0.026 0.000 0.228 361 L C 0.126 177.031 176.870 0.058 0.000 1.123 361 L CA -0.165 54.720 54.840 0.076 0.000 0.890 361 L CB -0.258 41.844 42.059 0.071 0.000 1.103 361 L HN 0.300 nan 8.230 nan 0.000 0.468 362 N N 1.184 119.925 118.700 0.068 0.000 2.701 362 N HA -0.207 4.518 4.740 -0.026 0.000 0.250 362 N C -0.057 175.464 175.510 0.018 0.000 1.046 362 N CA 0.888 53.966 53.050 0.047 0.000 0.733 362 N CB -1.189 37.321 38.487 0.039 0.000 0.973 362 N HN 0.590 nan 8.380 nan 0.000 0.541 363 E N 0.431 120.637 120.200 0.010 0.000 2.398 363 E HA 0.216 4.551 4.350 -0.026 0.000 0.263 363 E C 0.827 177.388 176.600 -0.066 0.000 1.046 363 E CA 0.366 56.743 56.400 -0.039 0.000 0.908 363 E CB 0.574 30.232 29.700 -0.071 0.000 0.963 363 E HN 0.398 nan 8.360 nan 0.000 0.431 364 T N -1.170 113.330 114.554 -0.090 0.000 2.906 364 T HA 0.763 5.097 4.350 -0.026 0.000 0.295 364 T C 0.185 174.811 174.700 -0.123 0.000 1.061 364 T CA -0.300 61.748 62.100 -0.086 0.000 1.000 364 T CB 2.077 70.915 68.868 -0.050 0.000 1.103 364 T HN 0.793 nan 8.240 nan 0.000 0.486 365 G N 0.000 108.736 108.800 -0.106 0.000 5.446 365 G HA2 0.000 3.945 3.960 -0.026 0.000 0.244 365 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 365 G CA 0.000 45.044 45.100 -0.092 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925