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 2plq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHGDISSSH DTVGIAVVNY KMPRLHTKAE VIENAKKIAD MVVGMKQGLP DATA SEQUENCE GMDLVVFPEY STMGIMYDQD EMFATAASIP GEETAIFAEA CKKADTWGVF DATA SEQUENCE SLTGEKHEDH PNKAPYNTLV LINNKGEIVQ KYRKIIPWCP IEGWYPGDTT DATA SEQUENCE YVTEGPKGLK ISLIVCDDGN YPEIWRDCAM KGAELIVRCQ GYMYPAKEQQ DATA SEQUENCE IMMAKAMAWA NNTYVAVANA TGFDGVYSYF GHSAIIGFDG RTLGECGTEE DATA SEQUENCE NGIQYAEVSI SQIRDFRKNA QSQNHLFKLL HRGYTGLINS GEGDRGVAEC DATA SEQUENCE PFDFYRTWVL DAEKARENVE KITRSTVGTA ECPIQGIPNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 R N 0.141 120.628 120.500 -0.022 0.000 2.680 2 R HA 0.618 4.962 4.340 0.006 0.000 0.269 2 R C -1.834 174.483 176.300 0.028 0.000 1.026 2 R CA -0.977 55.126 56.100 0.005 0.000 0.889 2 R CB 1.835 32.135 30.300 -0.001 0.000 1.241 2 R HN 0.487 nan 8.270 nan 0.000 0.463 3 H N -0.544 118.494 119.070 -0.053 0.000 2.717 3 H HA 0.449 5.009 4.556 0.006 0.000 0.366 3 H C -0.091 175.231 175.328 -0.010 0.000 1.132 3 H CA 0.543 56.562 56.048 -0.047 0.000 1.180 3 H CB 2.197 31.929 29.762 -0.049 0.000 1.678 3 H HN 0.954 nan 8.280 nan 0.000 0.537 4 G N 4.382 112.794 108.800 -0.648 0.000 2.624 4 G HA2 -0.178 3.785 3.960 0.006 0.000 0.190 4 G HA3 -0.178 3.785 3.960 0.006 0.000 0.190 4 G C -0.066 174.719 174.900 -0.191 0.000 1.008 4 G CA 0.029 44.876 45.100 -0.420 0.000 0.731 4 G HN 0.622 nan 8.290 nan 0.000 0.478 5 D N 0.164 120.507 120.400 -0.096 0.000 2.387 5 D HA 0.561 5.205 4.640 0.006 0.000 0.255 5 D C 1.697 178.054 176.300 0.095 0.000 1.081 5 D CA -0.085 53.911 54.000 -0.006 0.000 0.994 5 D CB 1.477 42.282 40.800 0.010 0.000 1.127 5 D HN 0.344 nan 8.370 nan 0.000 0.513 6 I N -1.461 119.118 120.570 0.016 0.000 3.956 6 I HA 0.190 4.364 4.170 0.006 0.000 0.333 6 I C 0.874 176.949 176.117 -0.071 0.000 1.302 6 I CA -0.349 60.872 61.300 -0.131 0.000 1.122 6 I CB 0.573 38.454 38.000 -0.198 0.000 1.013 6 I HN -0.045 nan 8.210 nan 0.000 0.405 7 S N 1.274 117.007 115.700 0.054 0.000 2.655 7 S HA 0.623 5.097 4.470 0.006 0.000 0.265 7 S C 0.148 174.833 174.600 0.141 0.000 1.240 7 S CA 0.168 58.402 58.200 0.057 0.000 0.986 7 S CB 0.896 64.107 63.200 0.018 0.000 0.985 7 S HN 0.654 nan 8.310 nan 0.000 0.562 8 S N 0.393 116.143 115.700 0.084 0.000 2.607 8 S HA 0.742 5.216 4.470 0.006 0.000 0.273 8 S C -0.727 173.879 174.600 0.011 0.000 1.148 8 S CA -0.514 57.724 58.200 0.063 0.000 0.833 8 S CB 1.282 64.539 63.200 0.095 0.000 1.130 8 S HN 1.043 nan 8.310 nan 0.000 0.470 9 S N -0.347 115.350 115.700 -0.004 0.000 2.751 9 S HA 0.550 5.024 4.470 0.006 0.000 0.310 9 S C 0.394 175.009 174.600 0.025 0.000 1.128 9 S CA -0.700 57.468 58.200 -0.054 0.000 0.931 9 S CB 0.379 63.550 63.200 -0.048 0.000 1.177 9 S HN 0.765 nan 8.310 nan 0.000 0.530 10 H N 0.427 119.503 119.070 0.010 0.000 2.457 10 H HA -0.036 4.524 4.556 0.006 0.000 0.297 10 H C 1.458 176.787 175.328 0.001 0.000 1.092 10 H CA 2.002 58.055 56.048 0.008 0.000 1.309 10 H CB -0.448 29.320 29.762 0.011 0.000 1.382 10 H HN 0.847 nan 8.280 nan 0.000 0.535 11 D N 0.280 120.744 120.400 0.108 0.000 2.289 11 D HA -0.057 4.587 4.640 0.006 0.000 0.207 11 D C 0.291 176.607 176.300 0.026 0.000 0.966 11 D CA 0.621 54.658 54.000 0.062 0.000 0.868 11 D CB 0.379 41.210 40.800 0.052 0.000 0.943 11 D HN 0.365 nan 8.370 nan 0.000 0.514 12 T N -1.803 112.756 114.554 0.009 0.000 2.855 12 T HA 0.571 4.924 4.350 0.006 0.000 0.281 12 T C -0.273 174.390 174.700 -0.062 0.000 1.007 12 T CA -0.953 61.121 62.100 -0.043 0.000 1.009 12 T CB 1.885 70.720 68.868 -0.055 0.000 0.983 12 T HN -0.207 nan 8.240 nan 0.000 0.455 13 V N 2.811 122.646 119.914 -0.131 0.000 2.406 13 V HA 0.586 4.710 4.120 0.006 0.000 0.272 13 V C 1.146 177.137 176.094 -0.172 0.000 1.043 13 V CA -0.587 61.626 62.300 -0.145 0.000 0.915 13 V CB 1.063 32.764 31.823 -0.203 0.000 0.988 13 V HN 1.175 nan 8.190 nan 0.000 0.466 14 G N 6.092 114.846 108.800 -0.077 0.000 2.365 14 G HA2 0.551 4.514 3.960 0.006 0.000 0.293 14 G HA3 0.551 4.514 3.960 0.006 0.000 0.293 14 G C -0.459 174.401 174.900 -0.066 0.000 1.128 14 G CA -0.287 44.763 45.100 -0.082 0.000 0.971 14 G HN 0.647 nan 8.290 nan 0.000 0.422 15 I N 2.061 122.439 120.570 -0.319 0.000 2.354 15 I HA 0.495 4.669 4.170 0.006 0.000 0.292 15 I C 0.437 176.511 176.117 -0.071 0.000 0.989 15 I CA -0.697 60.506 61.300 -0.161 0.000 1.188 15 I CB 2.006 39.887 38.000 -0.197 0.000 1.342 15 I HN 0.489 nan 8.210 nan 0.000 0.457 16 A N 6.653 129.516 122.820 0.072 0.000 2.330 16 A HA 0.809 5.133 4.320 0.006 0.000 0.327 16 A C -0.485 177.052 177.584 -0.078 0.000 1.155 16 A CA -0.547 51.543 52.037 0.089 0.000 0.803 16 A CB 1.348 20.420 19.000 0.120 0.000 1.208 16 A HN 0.573 nan 8.150 nan 0.000 0.477 17 V N 0.364 120.225 119.914 -0.089 0.000 2.715 17 V HA 0.868 4.992 4.120 0.006 0.000 0.310 17 V C -0.533 175.448 176.094 -0.188 0.000 1.054 17 V CA -0.771 61.432 62.300 -0.161 0.000 0.928 17 V CB 1.428 33.195 31.823 -0.093 0.000 1.007 17 V HN 0.625 nan 8.190 nan 0.000 0.437 18 V N 2.831 122.572 119.914 -0.289 0.000 2.444 18 V HA 0.425 4.549 4.120 0.006 0.000 0.294 18 V C 0.170 176.222 176.094 -0.070 0.000 1.022 18 V CA -0.471 61.684 62.300 -0.241 0.000 0.850 18 V CB 1.361 32.857 31.823 -0.546 0.000 0.992 18 V HN 0.915 nan 8.190 nan 0.000 0.426 19 N N 3.183 121.882 118.700 -0.002 0.000 3.167 19 N HA 0.063 4.807 4.740 0.006 0.000 0.318 19 N C -0.399 175.167 175.510 0.095 0.000 1.268 19 N CA 0.036 53.109 53.050 0.038 0.000 1.197 19 N CB -0.611 37.888 38.487 0.019 0.000 1.464 19 N HN 0.668 nan 8.380 nan 0.000 0.555 20 Y N 1.286 121.597 120.300 0.019 0.000 2.632 20 Y HA -0.052 4.502 4.550 0.006 0.000 0.329 20 Y C 0.973 176.910 175.900 0.060 0.000 1.174 20 Y CA -0.135 58.019 58.100 0.090 0.000 1.469 20 Y CB 0.438 39.021 38.460 0.206 0.000 1.242 20 Y HN 0.075 nan 8.280 nan 0.000 0.540 21 K N 6.431 126.593 120.400 -0.397 0.000 2.447 21 K HA 0.036 4.360 4.320 0.006 0.000 0.281 21 K C -0.206 176.290 176.600 -0.173 0.000 1.031 21 K CA -0.496 55.646 56.287 -0.241 0.000 1.019 21 K CB 0.295 32.640 32.500 -0.259 0.000 0.918 21 K HN 0.772 nan 8.250 nan 0.000 0.476 22 M N 7.711 127.287 119.600 -0.040 0.000 2.303 22 M HA 0.116 4.599 4.480 0.006 0.000 0.350 22 M C -2.251 174.054 176.300 0.007 0.000 1.518 22 M CA -1.544 53.730 55.300 -0.042 0.000 1.070 22 M CB 0.492 32.979 32.600 -0.187 0.000 1.910 22 M HN 0.414 nan 8.290 nan 0.000 0.458 23 P HA 0.181 nan 4.420 nan 0.000 0.272 23 P C -1.276 176.027 177.300 0.005 0.000 1.223 23 P CA 0.033 63.162 63.100 0.048 0.000 0.784 23 P CB 0.478 32.238 31.700 0.100 0.000 0.923 24 R N 2.160 122.650 120.500 -0.016 0.000 2.363 24 R HA 0.468 4.812 4.340 0.006 0.000 0.297 24 R C -0.584 175.613 176.300 -0.172 0.000 1.208 24 R CA -0.406 55.649 56.100 -0.075 0.000 1.121 24 R CB 0.349 30.631 30.300 -0.030 0.000 1.124 24 R HN 0.446 nan 8.270 nan 0.000 0.561 25 L N 0.543 121.608 121.223 -0.265 0.000 2.301 25 L HA 0.542 4.886 4.340 0.006 0.000 0.264 25 L C 0.473 177.061 176.870 -0.470 0.000 1.016 25 L CA -0.811 53.883 54.840 -0.244 0.000 0.821 25 L CB 1.918 43.940 42.059 -0.063 0.000 1.346 25 L HN 0.587 nan 8.230 nan 0.000 0.429 26 H N -1.908 117.198 119.070 0.060 0.000 3.838 26 H HA 0.100 4.659 4.556 0.006 0.000 0.255 26 H C -0.146 175.217 175.328 0.058 0.000 1.074 26 H CA 0.257 56.342 56.048 0.061 0.000 1.143 26 H CB 1.233 31.029 29.762 0.057 0.000 1.479 26 H HN 0.672 nan 8.280 nan 0.000 0.644 27 T N -2.301 112.340 114.554 0.145 0.000 2.906 27 T HA 0.275 4.629 4.350 0.006 0.000 0.295 27 T C 0.877 175.617 174.700 0.067 0.000 1.075 27 T CA -0.931 61.231 62.100 0.103 0.000 1.005 27 T CB 2.969 71.891 68.868 0.090 0.000 1.136 27 T HN -0.057 nan 8.240 nan 0.000 0.498 28 K N 1.567 122.001 120.400 0.056 0.000 2.074 28 K HA 0.002 4.325 4.320 0.006 0.000 0.209 28 K C 2.337 178.947 176.600 0.015 0.000 1.048 28 K CA 2.239 58.545 56.287 0.032 0.000 0.926 28 K CB -1.166 31.351 32.500 0.029 0.000 0.713 28 K HN 0.771 nan 8.250 nan 0.000 0.444 29 A N 0.726 123.559 122.820 0.021 0.000 1.908 29 A HA -0.203 4.121 4.320 0.006 0.000 0.218 29 A C 2.031 179.624 177.584 0.014 0.000 1.181 29 A CA 1.977 54.022 52.037 0.012 0.000 0.627 29 A CB -0.604 18.406 19.000 0.017 0.000 0.818 29 A HN 0.558 nan 8.150 nan 0.000 0.445 30 E N -0.484 119.734 120.200 0.031 0.000 2.077 30 E HA -0.122 4.232 4.350 0.006 0.000 0.193 30 E C 1.987 178.602 176.600 0.025 0.000 0.989 30 E CA 1.247 57.669 56.400 0.035 0.000 0.800 30 E CB -0.265 29.466 29.700 0.052 0.000 0.746 30 E HN 0.410 nan 8.360 nan 0.000 0.452 31 V N 1.618 121.543 119.914 0.017 0.000 2.295 31 V HA -0.264 3.860 4.120 0.006 0.000 0.246 31 V C 2.233 178.312 176.094 -0.026 0.000 1.049 31 V CA 1.248 63.552 62.300 0.006 0.000 1.024 31 V CB -0.371 31.454 31.823 0.005 0.000 0.648 31 V HN 0.292 nan 8.190 nan 0.000 0.447 32 I N 0.184 120.727 120.570 -0.045 0.000 2.163 32 I HA -0.262 3.912 4.170 0.006 0.000 0.243 32 I C 2.564 178.643 176.117 -0.063 0.000 1.085 32 I CA 1.942 63.192 61.300 -0.083 0.000 1.347 32 I CB -1.225 36.730 38.000 -0.075 0.000 1.044 32 I HN 0.535 nan 8.210 nan 0.000 0.408 33 E N 1.049 121.234 120.200 -0.024 0.000 2.085 33 E HA -0.303 4.051 4.350 0.006 0.000 0.194 33 E C 1.992 178.602 176.600 0.017 0.000 0.994 33 E CA 1.885 58.284 56.400 -0.003 0.000 0.801 33 E CB -0.106 29.603 29.700 0.015 0.000 0.743 33 E HN 0.436 nan 8.360 nan 0.000 0.453 34 N N 0.052 118.771 118.700 0.033 0.000 2.216 34 N HA -0.101 4.643 4.740 0.006 0.000 0.183 34 N C 1.611 177.156 175.510 0.059 0.000 1.017 34 N CA 1.503 54.600 53.050 0.078 0.000 0.861 34 N CB -0.225 38.327 38.487 0.108 0.000 0.986 34 N HN 0.242 nan 8.380 nan 0.000 0.428 35 A N 0.619 123.437 122.820 -0.002 0.000 1.940 35 A HA -0.158 4.165 4.320 0.006 0.000 0.219 35 A C 2.075 179.635 177.584 -0.040 0.000 1.176 35 A CA 1.482 53.493 52.037 -0.043 0.000 0.631 35 A CB -0.461 18.325 19.000 -0.357 0.000 0.814 35 A HN 0.387 nan 8.150 nan 0.000 0.446 36 K N -0.438 119.926 120.400 -0.061 0.000 2.155 36 K HA -0.067 4.257 4.320 0.006 0.000 0.203 36 K C 2.022 178.633 176.600 0.017 0.000 1.052 36 K CA 1.281 57.545 56.287 -0.039 0.000 0.948 36 K CB -0.107 32.368 32.500 -0.042 0.000 0.728 36 K HN 0.412 nan 8.250 nan 0.000 0.448 37 K N 0.900 121.331 120.400 0.051 0.000 2.057 37 K HA -0.077 4.247 4.320 0.006 0.000 0.207 37 K C 2.034 178.698 176.600 0.108 0.000 1.049 37 K CA 1.143 57.492 56.287 0.103 0.000 0.931 37 K CB -0.077 32.520 32.500 0.161 0.000 0.714 37 K HN 0.084 nan 8.250 nan 0.000 0.440 38 I N 0.801 121.382 120.570 0.019 0.000 2.226 38 I HA -0.296 3.878 4.170 0.006 0.000 0.245 38 I C 2.456 178.522 176.117 -0.084 0.000 1.100 38 I CA 1.119 62.292 61.300 -0.211 0.000 1.374 38 I CB -0.363 37.318 38.000 -0.533 0.000 1.057 38 I HN 0.168 nan 8.210 nan 0.000 0.413 39 A N 0.553 123.381 122.820 0.015 0.000 1.883 39 A HA -0.262 4.062 4.320 0.006 0.000 0.217 39 A C 1.954 179.580 177.584 0.070 0.000 1.186 39 A CA 2.213 54.279 52.037 0.047 0.000 0.624 39 A CB -0.650 18.358 19.000 0.012 0.000 0.822 39 A HN 0.349 nan 8.150 nan 0.000 0.444 40 D N -0.882 119.557 120.400 0.066 0.000 2.144 40 D HA -0.164 4.480 4.640 0.006 0.000 0.199 40 D C 1.894 178.263 176.300 0.114 0.000 0.984 40 D CA 1.553 55.600 54.000 0.078 0.000 0.834 40 D CB -0.361 40.482 40.800 0.071 0.000 0.955 40 D HN 0.544 nan 8.370 nan 0.000 0.465 41 M N 0.241 119.936 119.600 0.158 0.000 2.117 41 M HA -0.166 4.318 4.480 0.006 0.000 0.262 41 M C 1.953 178.398 176.300 0.242 0.000 1.065 41 M CA 1.119 56.555 55.300 0.226 0.000 1.114 41 M CB 0.068 32.882 32.600 0.356 0.000 1.361 41 M HN -0.151 nan 8.290 nan 0.000 0.408 42 V N -0.157 119.921 119.914 0.274 0.000 2.282 42 V HA -0.284 3.840 4.120 0.006 0.000 0.249 42 V C 2.305 178.496 176.094 0.163 0.000 1.057 42 V CA 1.942 64.404 62.300 0.270 0.000 1.032 42 V CB -0.804 31.198 31.823 0.298 0.000 0.645 42 V HN 0.424 nan 8.190 nan 0.000 0.447 43 V N 0.702 120.691 119.914 0.126 0.000 2.358 43 V HA -0.151 3.973 4.120 0.006 0.000 0.246 43 V C 2.606 178.741 176.094 0.068 0.000 1.047 43 V CA 2.103 64.454 62.300 0.085 0.000 1.035 43 V CB -1.389 30.473 31.823 0.064 0.000 0.658 43 V HN 0.613 nan 8.190 nan 0.000 0.452 44 G N -0.663 108.183 108.800 0.075 0.000 2.421 44 G HA2 -0.266 3.698 3.960 0.006 0.000 0.216 44 G HA3 -0.266 3.698 3.960 0.006 0.000 0.216 44 G C 1.643 176.570 174.900 0.045 0.000 1.171 44 G CA 1.063 46.197 45.100 0.058 0.000 0.775 44 G HN 0.407 nan 8.290 nan 0.000 0.543 45 M N 0.025 119.662 119.600 0.062 0.000 2.108 45 M HA -0.068 4.416 4.480 0.006 0.000 0.261 45 M C 2.482 178.778 176.300 -0.007 0.000 1.066 45 M CA 1.688 57.005 55.300 0.028 0.000 1.107 45 M CB -0.143 32.487 32.600 0.050 0.000 1.356 45 M HN 0.153 nan 8.290 nan 0.000 0.406 46 K N 0.705 121.117 120.400 0.020 0.000 2.097 46 K HA -0.162 4.162 4.320 0.006 0.000 0.206 46 K C 1.743 178.334 176.600 -0.016 0.000 1.049 46 K CA 1.645 57.935 56.287 0.005 0.000 0.933 46 K CB -0.210 32.314 32.500 0.040 0.000 0.717 46 K HN 0.409 nan 8.250 nan 0.000 0.442 47 Q N -1.287 118.510 119.800 -0.004 0.000 2.181 47 Q HA -0.073 4.270 4.340 0.006 0.000 0.205 47 Q C 1.932 177.912 176.000 -0.034 0.000 0.980 47 Q CA 1.466 57.262 55.803 -0.011 0.000 0.862 47 Q CB -0.156 28.583 28.738 0.001 0.000 0.905 47 Q HN 0.523 nan 8.270 nan 0.000 0.429 48 G N -0.261 108.510 108.800 -0.049 0.000 2.662 48 G HA2 0.118 4.081 3.960 0.006 0.000 0.212 48 G HA3 0.118 4.081 3.960 0.006 0.000 0.212 48 G C 0.521 175.336 174.900 -0.141 0.000 1.141 48 G CA -0.109 44.946 45.100 -0.075 0.000 0.797 48 G HN 0.108 nan 8.290 nan 0.000 0.531 49 L N 1.733 122.846 121.223 -0.183 0.000 2.502 49 L HA 0.298 4.642 4.340 0.006 0.000 0.247 49 L C -1.651 175.081 176.870 -0.230 0.000 1.180 49 L CA -1.621 53.013 54.840 -0.345 0.000 0.956 49 L CB 2.213 43.945 42.059 -0.544 0.000 1.282 49 L HN -0.076 nan 8.230 nan 0.000 0.470 50 P HA -0.113 nan 4.420 nan 0.000 0.225 50 P C 1.372 178.654 177.300 -0.031 0.000 1.148 50 P CA 0.902 63.963 63.100 -0.065 0.000 0.779 50 P CB 0.366 32.039 31.700 -0.045 0.000 0.780 51 G N -0.587 108.185 108.800 -0.048 0.000 2.744 51 G HA2 -0.048 3.916 3.960 0.006 0.000 0.211 51 G HA3 -0.048 3.916 3.960 0.006 0.000 0.211 51 G C 0.693 175.695 174.900 0.170 0.000 1.143 51 G CA -0.285 44.867 45.100 0.088 0.000 0.788 51 G HN 0.267 nan 8.290 nan 0.000 0.534 52 M N 1.501 121.156 119.600 0.092 0.000 2.303 52 M HA 0.101 4.584 4.480 0.006 0.000 0.350 52 M C -0.011 176.384 176.300 0.157 0.000 1.518 52 M CA 0.413 55.829 55.300 0.193 0.000 1.070 52 M CB 0.625 33.275 32.600 0.083 0.000 1.910 52 M HN -0.046 nan 8.290 nan 0.000 0.458 53 D N 4.133 124.623 120.400 0.151 0.000 2.473 53 D HA 0.190 4.833 4.640 0.006 0.000 0.230 53 D C -0.660 175.719 176.300 0.133 0.000 1.097 53 D CA 0.327 54.403 54.000 0.127 0.000 0.861 53 D CB 0.696 41.512 40.800 0.026 0.000 1.114 53 D HN 0.414 nan 8.370 nan 0.000 0.500 54 L N 1.045 122.318 121.223 0.083 0.000 2.470 54 L HA 0.473 4.817 4.340 0.006 0.000 0.268 54 L C -1.704 175.182 176.870 0.026 0.000 0.964 54 L CA -0.864 54.010 54.840 0.057 0.000 0.839 54 L CB 2.358 44.389 42.059 -0.046 0.000 1.276 54 L HN -0.286 nan 8.230 nan 0.000 0.403 55 V N 5.937 125.852 119.914 0.001 0.000 2.604 55 V HA 0.799 4.922 4.120 0.006 0.000 0.305 55 V C -1.290 174.661 176.094 -0.239 0.000 1.043 55 V CA -0.363 61.881 62.300 -0.093 0.000 0.888 55 V CB 2.252 34.072 31.823 -0.006 0.000 0.995 55 V HN 0.560 nan 8.190 nan 0.000 0.429 56 V N 7.432 127.142 119.914 -0.341 0.000 2.444 56 V HA 0.559 4.682 4.120 0.006 0.000 0.294 56 V C -0.647 175.149 176.094 -0.498 0.000 1.022 56 V CA -0.502 61.593 62.300 -0.342 0.000 0.850 56 V CB 1.465 33.160 31.823 -0.213 0.000 0.992 56 V HN 0.745 nan 8.190 nan 0.000 0.426 57 F N 4.852 124.582 119.950 -0.367 0.000 2.470 57 F HA 0.625 5.156 4.527 0.007 0.000 0.329 57 F C -2.053 173.625 175.800 -0.204 0.000 1.072 57 F CA -2.502 55.331 58.000 -0.279 0.000 0.989 57 F CB 1.682 40.451 39.000 -0.385 0.000 1.193 57 F HN 0.297 nan 8.300 nan 0.000 0.481 58 P HA -0.026 nan 4.420 nan 0.000 0.269 58 P C -0.635 176.639 177.300 -0.043 0.000 1.215 58 P CA -0.307 62.792 63.100 -0.001 0.000 0.780 58 P CB 0.445 32.170 31.700 0.041 0.000 0.898 59 E N 1.882 122.018 120.200 -0.106 0.000 2.481 59 E HA -0.146 4.208 4.350 0.006 0.000 0.263 59 E C -0.330 176.169 176.600 -0.168 0.000 0.992 59 E CA 0.172 56.424 56.400 -0.247 0.000 0.938 59 E CB -0.111 29.379 29.700 -0.351 0.000 0.933 59 E HN 0.436 nan 8.360 nan 0.000 0.453 60 Y N 0.477 120.721 120.300 -0.093 0.000 4.929 60 Y HA -0.340 4.214 4.550 0.006 0.000 0.253 60 Y C 1.833 177.707 175.900 -0.043 0.000 0.946 60 Y CA 1.105 59.156 58.100 -0.082 0.000 1.905 60 Y CB -2.465 35.927 38.460 -0.114 0.000 1.400 60 Y HN 0.628 nan 8.280 nan 0.000 0.531 61 S N -2.036 113.716 115.700 0.086 0.000 2.442 61 S HA -0.173 4.301 4.470 0.006 0.000 0.236 61 S C 1.682 176.304 174.600 0.037 0.000 1.007 61 S CA 1.535 59.791 58.200 0.093 0.000 0.965 61 S CB -0.384 62.795 63.200 -0.035 0.000 0.773 61 S HN 0.566 nan 8.310 nan 0.000 0.504 62 T N 1.709 116.289 114.554 0.043 0.000 2.814 62 T HA 0.221 4.574 4.350 0.006 0.000 0.254 62 T C 1.563 176.319 174.700 0.093 0.000 1.037 62 T CA 1.253 63.410 62.100 0.095 0.000 1.143 62 T CB -0.267 68.709 68.868 0.180 0.000 0.866 62 T HN 0.303 nan 8.240 nan 0.000 0.431 63 M N 0.310 119.966 119.600 0.094 0.000 2.492 63 M HA 0.383 4.867 4.480 0.006 0.000 0.255 63 M C 1.328 177.666 176.300 0.064 0.000 1.139 63 M CA 0.111 55.459 55.300 0.080 0.000 1.096 63 M CB -0.257 32.400 32.600 0.094 0.000 1.360 63 M HN 0.427 nan 8.290 nan 0.000 0.480 64 G N 1.080 109.933 108.800 0.088 0.000 2.749 64 G HA2 -0.249 3.715 3.960 0.006 0.000 0.242 64 G HA3 -0.249 3.715 3.960 0.006 0.000 0.242 64 G C -0.253 174.608 174.900 -0.065 0.000 1.364 64 G CA -0.648 44.457 45.100 0.008 0.000 0.888 64 G HN 0.339 nan 8.290 nan 0.000 0.566 65 I N 0.900 121.261 120.570 -0.347 0.000 2.312 65 I HA 0.191 4.365 4.170 0.006 0.000 0.291 65 I C 0.727 176.508 176.117 -0.560 0.000 1.031 65 I CA -0.454 60.463 61.300 -0.639 0.000 1.293 65 I CB 1.212 38.564 38.000 -1.079 0.000 1.403 65 I HN 0.282 nan 8.210 nan 0.000 0.484 66 M N 7.237 126.695 119.600 -0.236 0.000 2.725 66 M HA 0.130 4.614 4.480 0.006 0.000 0.322 66 M C 0.446 176.640 176.300 -0.177 0.000 1.393 66 M CA 0.099 55.327 55.300 -0.121 0.000 1.452 66 M CB -0.534 32.095 32.600 0.048 0.000 1.242 66 M HN 0.518 nan 8.290 nan 0.000 0.487 67 Y N -0.399 119.906 120.300 0.008 0.000 2.274 67 Y HA -0.136 4.417 4.550 0.006 0.000 0.290 67 Y C 1.484 177.384 175.900 0.000 0.000 1.145 67 Y CA 0.860 58.954 58.100 -0.009 0.000 1.203 67 Y CB 0.048 38.506 38.460 -0.004 0.000 0.984 67 Y HN 0.487 nan 8.280 nan 0.000 0.533 68 D N 0.691 121.199 120.400 0.179 0.000 2.343 68 D HA -0.042 4.602 4.640 0.006 0.000 0.255 68 D C 0.474 176.826 176.300 0.087 0.000 1.187 68 D CA -0.106 53.974 54.000 0.133 0.000 0.875 68 D CB 1.131 42.026 40.800 0.159 0.000 1.136 68 D HN 0.223 nan 8.370 nan 0.000 0.469 69 Q N 3.061 122.908 119.800 0.078 0.000 2.096 69 Q HA -0.152 4.191 4.340 0.006 0.000 0.204 69 Q C 1.174 177.292 176.000 0.196 0.000 0.982 69 Q CA 1.343 57.199 55.803 0.088 0.000 0.850 69 Q CB -0.116 28.695 28.738 0.123 0.000 0.901 69 Q HN 0.623 nan 8.270 nan 0.000 0.422 70 D N 0.791 121.303 120.400 0.186 0.000 2.117 70 D HA -0.140 4.504 4.640 0.006 0.000 0.197 70 D C 1.831 178.251 176.300 0.200 0.000 0.987 70 D CA 1.022 55.144 54.000 0.203 0.000 0.829 70 D CB -0.041 40.834 40.800 0.126 0.000 0.961 70 D HN 0.432 nan 8.370 nan 0.000 0.460 71 E N 0.183 120.477 120.200 0.157 0.000 2.072 71 E HA -0.137 4.217 4.350 0.006 0.000 0.191 71 E C 2.106 178.790 176.600 0.139 0.000 0.985 71 E CA 0.376 56.867 56.400 0.152 0.000 0.801 71 E CB -0.129 29.671 29.700 0.167 0.000 0.750 71 E HN 0.242 nan 8.360 nan 0.000 0.452 72 M N 0.283 119.938 119.600 0.092 0.000 2.073 72 M HA -0.244 4.239 4.480 0.006 0.000 0.258 72 M C 1.808 178.132 176.300 0.039 0.000 1.070 72 M CA 1.824 57.139 55.300 0.024 0.000 1.103 72 M CB -0.151 32.355 32.600 -0.157 0.000 1.321 72 M HN 0.076 nan 8.290 nan 0.000 0.405 73 F N 0.009 120.063 119.950 0.173 0.000 2.186 73 F HA -0.100 4.430 4.527 0.006 0.000 0.299 73 F C 2.559 178.510 175.800 0.252 0.000 1.090 73 F CA 1.145 59.290 58.000 0.241 0.000 1.307 73 F CB -0.547 38.526 39.000 0.121 0.000 1.019 73 F HN 0.280 nan 8.300 nan 0.000 0.489 74 A N -0.461 122.554 122.820 0.325 0.000 2.015 74 A HA -0.148 4.176 4.320 0.006 0.000 0.219 74 A C 2.039 179.724 177.584 0.168 0.000 1.163 74 A CA 1.936 54.108 52.037 0.224 0.000 0.646 74 A CB -1.147 17.950 19.000 0.163 0.000 0.806 74 A HN 0.390 nan 8.150 nan 0.000 0.448 75 T N -3.196 111.448 114.554 0.150 0.000 3.069 75 T HA 0.560 4.914 4.350 0.006 0.000 0.252 75 T C 0.734 175.477 174.700 0.072 0.000 1.053 75 T CA 0.381 62.539 62.100 0.096 0.000 0.964 75 T CB -0.329 68.591 68.868 0.086 0.000 1.005 75 T HN 0.608 nan 8.240 nan 0.000 0.532 76 A N 1.490 124.366 122.820 0.094 0.000 2.546 76 A HA 0.619 4.943 4.320 0.006 0.000 0.243 76 A C 0.810 178.361 177.584 -0.055 0.000 1.063 76 A CA -0.101 51.949 52.037 0.022 0.000 0.757 76 A CB -0.512 18.495 19.000 0.013 0.000 0.991 76 A HN 0.835 nan 8.150 nan 0.000 0.503 77 A N 3.103 125.888 122.820 -0.059 0.000 2.316 77 A HA 0.609 4.933 4.320 0.006 0.000 0.284 77 A C 0.672 178.206 177.584 -0.084 0.000 1.115 77 A CA -0.323 51.672 52.037 -0.070 0.000 0.812 77 A CB 0.295 19.256 19.000 -0.064 0.000 1.064 77 A HN 0.920 nan 8.150 nan 0.000 0.489 78 S N 0.466 116.118 115.700 -0.080 0.000 2.565 78 S HA 0.508 4.982 4.470 0.006 0.000 0.274 78 S C -0.267 174.292 174.600 -0.069 0.000 1.309 78 S CA 0.019 58.177 58.200 -0.070 0.000 1.043 78 S CB 0.218 63.381 63.200 -0.061 0.000 0.939 78 S HN 0.474 nan 8.310 nan 0.000 0.504 79 I N 4.217 124.749 120.570 -0.063 0.000 2.439 79 I HA 0.317 4.491 4.170 0.006 0.000 0.285 79 I C -2.024 174.054 176.117 -0.065 0.000 1.021 79 I CA -2.011 59.250 61.300 -0.065 0.000 1.091 79 I CB 1.732 39.693 38.000 -0.064 0.000 1.242 79 I HN 0.439 nan 8.210 nan 0.000 0.439 80 P HA 0.513 nan 4.420 nan 0.000 0.272 80 P C -0.161 177.093 177.300 -0.077 0.000 1.230 80 P CA -0.034 63.025 63.100 -0.069 0.000 0.788 80 P CB 1.399 33.058 31.700 -0.068 0.000 0.949 81 G N -0.595 108.146 108.800 -0.098 0.000 2.731 81 G HA2 0.135 4.099 3.960 0.006 0.000 0.309 81 G HA3 0.135 4.099 3.960 0.006 0.000 0.309 81 G C 0.314 175.127 174.900 -0.146 0.000 1.273 81 G CA -0.269 44.767 45.100 -0.107 0.000 0.798 81 G HN 0.469 nan 8.290 nan 0.000 0.509 82 E N -0.386 119.724 120.200 -0.150 0.000 2.051 82 E HA -0.128 4.226 4.350 0.006 0.000 0.192 82 E C 2.105 178.528 176.600 -0.295 0.000 0.991 82 E CA 1.827 58.117 56.400 -0.183 0.000 0.799 82 E CB 0.055 29.667 29.700 -0.147 0.000 0.748 82 E HN 0.488 nan 8.360 nan 0.000 0.449 83 E N -0.225 119.769 120.200 -0.343 0.000 2.038 83 E HA -0.198 4.156 4.350 0.006 0.000 0.195 83 E C 2.224 178.312 176.600 -0.853 0.000 1.000 83 E CA 2.131 58.160 56.400 -0.619 0.000 0.803 83 E CB -0.537 28.888 29.700 -0.459 0.000 0.750 83 E HN 0.451 nan 8.360 nan 0.000 0.448 84 T N -1.015 113.275 114.554 -0.440 0.000 2.833 84 T HA -0.095 4.259 4.350 0.006 0.000 0.269 84 T C 2.048 176.579 174.700 -0.281 0.000 1.054 84 T CA 1.208 63.145 62.100 -0.271 0.000 1.135 84 T CB -0.390 68.427 68.868 -0.085 0.000 0.869 84 T HN 0.177 nan 8.240 nan 0.000 0.466 85 A N 1.486 124.143 122.820 -0.271 0.000 1.902 85 A HA 0.131 4.455 4.320 0.006 0.000 0.217 85 A C 2.381 179.816 177.584 -0.250 0.000 1.181 85 A CA 1.314 53.224 52.037 -0.211 0.000 0.623 85 A CB -0.822 18.076 19.000 -0.170 0.000 0.818 85 A HN 0.589 nan 8.150 nan 0.000 0.443 86 I N -1.309 119.036 120.570 -0.375 0.000 2.163 86 I HA -0.261 3.913 4.170 0.006 0.000 0.243 86 I C 2.228 178.152 176.117 -0.321 0.000 1.085 86 I CA 1.346 62.422 61.300 -0.374 0.000 1.347 86 I CB -0.413 37.296 38.000 -0.485 0.000 1.044 86 I HN 0.294 nan 8.210 nan 0.000 0.408 87 F N 0.995 120.675 119.950 -0.450 0.000 2.134 87 F HA -0.182 4.349 4.527 0.006 0.000 0.299 87 F C 2.645 178.183 175.800 -0.438 0.000 1.097 87 F CA 0.968 58.525 58.000 -0.739 0.000 1.264 87 F CB -1.576 36.542 39.000 -1.469 0.000 1.001 87 F HN 0.020 nan 8.300 nan 0.000 0.479 88 A N -0.289 122.457 122.820 -0.124 0.000 1.940 88 A HA -0.237 4.087 4.320 0.006 0.000 0.219 88 A C 2.149 179.697 177.584 -0.060 0.000 1.176 88 A CA 1.921 53.915 52.037 -0.072 0.000 0.631 88 A CB -0.794 18.156 19.000 -0.085 0.000 0.814 88 A HN 0.320 nan 8.150 nan 0.000 0.446 89 E N 0.153 120.307 120.200 -0.077 0.000 2.110 89 E HA -0.042 4.311 4.350 0.006 0.000 0.193 89 E C 2.024 178.612 176.600 -0.021 0.000 0.988 89 E CA 1.464 57.831 56.400 -0.055 0.000 0.804 89 E CB -0.439 29.220 29.700 -0.068 0.000 0.745 89 E HN 0.482 nan 8.360 nan 0.000 0.458 90 A N -0.236 122.579 122.820 -0.009 0.000 1.898 90 A HA -0.189 4.135 4.320 0.006 0.000 0.216 90 A C 2.551 180.181 177.584 0.076 0.000 1.181 90 A CA 1.451 53.513 52.037 0.042 0.000 0.620 90 A CB -1.000 18.041 19.000 0.069 0.000 0.819 90 A HN 0.490 nan 8.150 nan 0.000 0.442 91 C N -0.645 118.707 119.300 0.087 0.000 2.429 91 C HA -0.086 4.378 4.460 0.006 0.000 0.277 91 C C 2.729 177.740 174.990 0.035 0.000 1.262 91 C CA 1.323 60.401 59.018 0.099 0.000 1.733 91 C CB -1.041 26.759 27.740 0.100 0.000 2.010 91 C HN 0.612 nan 8.230 nan 0.000 0.483 92 K N 0.835 121.235 120.400 -0.000 0.000 2.002 92 K HA -0.180 4.144 4.320 0.006 0.000 0.209 92 K C 2.220 178.824 176.600 0.006 0.000 1.048 92 K CA 1.336 57.614 56.287 -0.016 0.000 0.930 92 K CB -0.262 32.219 32.500 -0.032 0.000 0.714 92 K HN 0.435 nan 8.250 nan 0.000 0.438 93 K N 0.544 120.951 120.400 0.013 0.000 2.097 93 K HA -0.119 4.205 4.320 0.006 0.000 0.206 93 K C 1.668 178.288 176.600 0.034 0.000 1.049 93 K CA 1.454 57.753 56.287 0.019 0.000 0.933 93 K CB -0.018 32.492 32.500 0.018 0.000 0.717 93 K HN 0.135 nan 8.250 nan 0.000 0.442 94 A N 0.778 123.629 122.820 0.052 0.000 2.275 94 A HA 0.014 4.338 4.320 0.006 0.000 0.212 94 A C 0.004 177.632 177.584 0.073 0.000 1.201 94 A CA 0.585 52.661 52.037 0.066 0.000 0.843 94 A CB -0.024 19.030 19.000 0.089 0.000 0.873 94 A HN 0.588 nan 8.150 nan 0.000 0.492 95 D N -0.519 119.919 120.400 0.064 0.000 2.735 95 D HA -0.144 4.500 4.640 0.006 0.000 0.235 95 D C -0.034 176.343 176.300 0.128 0.000 1.175 95 D CA 1.506 55.551 54.000 0.074 0.000 0.683 95 D CB -1.366 39.475 40.800 0.068 0.000 1.008 95 D HN 0.409 nan 8.370 nan 0.000 0.416 96 T N -0.318 114.323 114.554 0.145 0.000 2.883 96 T HA 0.592 4.945 4.350 0.006 0.000 0.301 96 T C -0.902 173.959 174.700 0.269 0.000 1.158 96 T CA -0.706 61.539 62.100 0.242 0.000 1.007 96 T CB 0.484 69.469 68.868 0.196 0.000 1.186 96 T HN 0.175 nan 8.240 nan 0.000 0.499 97 W N 1.332 122.668 121.300 0.059 0.000 2.283 97 W HA 0.689 5.353 4.660 0.006 0.000 0.341 97 W C 0.792 177.338 176.519 0.045 0.000 1.206 97 W CA -0.082 57.298 57.345 0.058 0.000 1.294 97 W CB 0.676 30.151 29.460 0.025 0.000 1.154 97 W HN 0.918 nan 8.180 nan 0.000 0.613 98 G N -0.176 108.779 108.800 0.258 0.000 2.696 98 G HA2 0.600 4.564 3.960 0.006 0.000 0.295 98 G HA3 0.600 4.564 3.960 0.006 0.000 0.295 98 G C -2.259 172.478 174.900 -0.272 0.000 1.398 98 G CA -0.847 44.220 45.100 -0.056 0.000 0.920 98 G HN 0.265 nan 8.290 nan 0.000 0.492 99 V N 1.226 120.763 119.914 -0.629 0.000 2.409 99 V HA 0.684 4.807 4.120 0.006 0.000 0.291 99 V C -0.933 174.668 176.094 -0.822 0.000 1.020 99 V CA -0.493 61.525 62.300 -0.470 0.000 0.848 99 V CB 0.641 32.325 31.823 -0.232 0.000 0.990 99 V HN 0.565 nan 8.190 nan 0.000 0.430 100 F N 1.678 121.542 119.950 -0.143 0.000 2.593 100 F HA 0.692 5.223 4.527 0.006 0.000 0.320 100 F C 0.346 176.043 175.800 -0.172 0.000 1.060 100 F CA -0.764 57.046 58.000 -0.317 0.000 0.940 100 F CB 2.237 40.808 39.000 -0.715 0.000 1.268 100 F HN 0.368 nan 8.300 nan 0.000 0.475 101 S N 2.182 117.889 115.700 0.012 0.000 2.473 101 S HA 0.744 5.218 4.470 0.006 0.000 0.307 101 S C -1.565 173.032 174.600 -0.004 0.000 1.094 101 S CA -0.603 57.572 58.200 -0.041 0.000 1.070 101 S CB 0.459 63.585 63.200 -0.124 0.000 1.019 101 S HN 0.455 nan 8.310 nan 0.000 0.480 102 L N 5.485 126.671 121.223 -0.062 0.000 2.316 102 L HA 0.492 4.836 4.340 0.006 0.000 0.280 102 L C 0.030 176.767 176.870 -0.222 0.000 1.006 102 L CA -0.281 54.513 54.840 -0.077 0.000 0.836 102 L CB 0.615 42.647 42.059 -0.045 0.000 1.221 102 L HN 0.911 nan 8.230 nan 0.000 0.418 103 T N -0.654 113.767 114.554 -0.223 0.000 3.038 103 T HA 0.688 5.041 4.350 0.006 0.000 0.344 103 T C 0.212 174.820 174.700 -0.153 0.000 1.054 103 T CA -0.583 61.249 62.100 -0.448 0.000 1.092 103 T CB 1.455 70.093 68.868 -0.383 0.000 1.031 103 T HN 0.611 nan 8.240 nan 0.000 0.482 104 G N 1.023 109.760 108.800 -0.105 0.000 2.521 104 G HA2 0.602 4.566 3.960 0.006 0.000 0.323 104 G HA3 0.602 4.566 3.960 0.006 0.000 0.323 104 G C -1.052 173.774 174.900 -0.123 0.000 1.211 104 G CA -0.829 44.094 45.100 -0.294 0.000 0.979 104 G HN 0.800 nan 8.290 nan 0.000 0.490 105 E N 0.197 120.350 120.200 -0.078 0.000 2.175 105 E HA 0.238 4.592 4.350 0.006 0.000 0.278 105 E C -0.283 176.368 176.600 0.084 0.000 0.969 105 E CA -0.576 55.824 56.400 0.000 0.000 0.796 105 E CB 0.765 30.475 29.700 0.017 0.000 1.104 105 E HN 0.260 nan 8.360 nan 0.000 0.395 106 K N 3.136 123.528 120.400 -0.012 0.000 2.530 106 K HA -0.089 4.235 4.320 0.006 0.000 0.280 106 K C 0.403 177.109 176.600 0.177 0.000 1.004 106 K CA 0.247 56.506 56.287 -0.047 0.000 1.071 106 K CB 0.199 32.543 32.500 -0.259 0.000 0.876 106 K HN 0.446 nan 8.250 nan 0.000 0.487 107 H N 2.539 121.690 119.070 0.134 0.000 2.757 107 H HA -0.046 4.514 4.556 0.006 0.000 0.370 107 H C 0.559 175.977 175.328 0.150 0.000 1.172 107 H CA 0.415 56.509 56.048 0.077 0.000 1.426 107 H CB 1.079 30.774 29.762 -0.112 0.000 1.438 107 H HN 0.601 nan 8.280 nan 0.000 0.612 108 E N 1.152 121.332 120.200 -0.032 0.000 2.171 108 E HA -0.156 4.198 4.350 0.006 0.000 0.197 108 E C 0.433 177.174 176.600 0.234 0.000 0.997 108 E CA 1.583 58.032 56.400 0.081 0.000 0.810 108 E CB 0.164 29.850 29.700 -0.023 0.000 0.738 108 E HN 0.526 nan 8.360 nan 0.000 0.467 109 D N -0.447 120.242 120.400 0.481 0.000 2.491 109 D HA -0.022 4.622 4.640 0.006 0.000 0.228 109 D C -0.144 176.256 176.300 0.165 0.000 1.183 109 D CA -0.056 54.082 54.000 0.230 0.000 0.827 109 D CB -0.304 40.551 40.800 0.091 0.000 0.989 109 D HN 0.276 nan 8.370 nan 0.000 0.494 110 H N 2.591 121.756 119.070 0.158 0.000 3.064 110 H HA -0.002 4.557 4.556 0.006 0.000 0.329 110 H C -1.626 173.729 175.328 0.045 0.000 1.020 110 H CA -0.408 55.726 56.048 0.143 0.000 1.402 110 H CB 1.342 31.214 29.762 0.184 0.000 1.379 110 H HN -0.058 nan 8.280 nan 0.000 0.594 111 P HA 0.120 nan 4.420 nan 0.000 0.254 111 P C -0.179 176.762 177.300 -0.598 0.000 1.620 111 P CA -0.108 62.498 63.100 -0.823 0.000 1.050 111 P CB 0.174 31.232 31.700 -1.070 0.000 1.539 112 N N 0.405 118.942 118.700 -0.272 0.000 2.299 112 N HA 0.082 4.826 4.740 0.006 0.000 0.187 112 N C 0.366 175.795 175.510 -0.135 0.000 1.099 112 N CA 0.355 53.277 53.050 -0.213 0.000 0.867 112 N CB 0.874 39.273 38.487 -0.146 0.000 0.974 112 N HN 0.346 nan 8.380 nan 0.000 0.477 113 K N 0.063 120.399 120.400 -0.107 0.000 2.482 113 K HA 0.579 4.903 4.320 0.006 0.000 0.257 113 K C -0.899 175.744 176.600 0.071 0.000 0.969 113 K CA -0.801 55.375 56.287 -0.186 0.000 0.842 113 K CB 2.619 34.631 32.500 -0.813 0.000 1.359 113 K HN -0.111 nan 8.250 nan 0.000 0.441 114 A N 2.614 125.507 122.820 0.123 0.000 2.531 114 A HA 0.246 4.570 4.320 0.006 0.000 0.236 114 A C -2.282 175.398 177.584 0.161 0.000 1.062 114 A CA -0.602 51.535 52.037 0.168 0.000 0.760 114 A CB -0.580 18.515 19.000 0.157 0.000 0.995 114 A HN 0.299 nan 8.150 nan 0.000 0.501 115 P HA 0.233 nan 4.420 nan 0.000 0.272 115 P C -0.751 176.683 177.300 0.223 0.000 1.240 115 P CA 0.080 63.313 63.100 0.222 0.000 0.791 115 P CB 0.223 32.095 31.700 0.286 0.000 0.978 116 Y N -0.303 120.122 120.300 0.208 0.000 2.326 116 Y HA 0.264 4.818 4.550 0.006 0.000 0.324 116 Y C 1.309 177.055 175.900 -0.256 0.000 1.291 116 Y CA 0.102 58.249 58.100 0.077 0.000 1.348 116 Y CB 0.391 38.839 38.460 -0.019 0.000 1.294 116 Y HN 0.247 nan 8.280 nan 0.000 0.525 117 N N 0.901 119.475 118.700 -0.210 0.000 2.469 117 N HA 0.254 4.998 4.740 0.006 0.000 0.253 117 N C -1.566 173.742 175.510 -0.337 0.000 0.970 117 N CA -0.059 52.608 53.050 -0.638 0.000 0.940 117 N CB 0.778 38.770 38.487 -0.825 0.000 1.128 117 N HN 0.669 nan 8.380 nan 0.000 0.503 118 T N 3.577 117.950 114.554 -0.302 0.000 2.876 118 T HA 0.512 4.866 4.350 0.006 0.000 0.289 118 T C -0.095 174.539 174.700 -0.110 0.000 1.014 118 T CA -0.520 61.471 62.100 -0.181 0.000 0.986 118 T CB 1.365 70.146 68.868 -0.146 0.000 1.021 118 T HN 0.269 nan 8.240 nan 0.000 0.458 119 L N 2.627 123.839 121.223 -0.018 0.000 2.346 119 L HA 0.840 5.183 4.340 0.006 0.000 0.274 119 L C -0.292 176.601 176.870 0.038 0.000 1.007 119 L CA -1.303 53.551 54.840 0.024 0.000 0.818 119 L CB 1.898 43.996 42.059 0.066 0.000 1.284 119 L HN 0.463 nan 8.230 nan 0.000 0.424 120 V N 0.775 120.725 119.914 0.061 0.000 2.680 120 V HA 0.607 4.731 4.120 0.006 0.000 0.309 120 V C -0.818 175.336 176.094 0.100 0.000 1.052 120 V CA -0.898 61.448 62.300 0.075 0.000 0.908 120 V CB 2.048 33.930 31.823 0.100 0.000 1.001 120 V HN 0.566 nan 8.190 nan 0.000 0.431 121 L N 5.259 126.534 121.223 0.087 0.000 2.272 121 L HA 0.693 5.036 4.340 0.006 0.000 0.289 121 L C -0.555 176.401 176.870 0.143 0.000 1.032 121 L CA -0.138 54.778 54.840 0.126 0.000 0.810 121 L CB 0.746 42.888 42.059 0.138 0.000 1.205 121 L HN 0.699 nan 8.230 nan 0.000 0.422 122 I N 5.094 125.774 120.570 0.182 0.000 2.404 122 I HA 0.382 4.555 4.170 0.006 0.000 0.293 122 I C -0.248 175.830 176.117 -0.065 0.000 0.992 122 I CA -0.920 60.432 61.300 0.086 0.000 1.149 122 I CB 1.663 39.772 38.000 0.183 0.000 1.315 122 I HN 0.735 nan 8.210 nan 0.000 0.446 123 N N 5.237 123.680 118.700 -0.429 0.000 2.364 123 N HA 0.034 4.778 4.740 0.006 0.000 0.264 123 N C 0.571 175.584 175.510 -0.828 0.000 1.263 123 N CA -0.573 51.721 53.050 -1.260 0.000 0.959 123 N CB 0.156 37.584 38.487 -1.765 0.000 1.204 123 N HN 0.605 nan 8.380 nan 0.000 0.550 124 N N -0.543 117.542 118.700 -1.026 0.000 2.573 124 N HA -0.117 4.627 4.740 0.006 0.000 0.187 124 N C -0.087 175.284 175.510 -0.232 0.000 1.107 124 N CA 0.716 53.542 53.050 -0.374 0.000 0.918 124 N CB -0.075 38.326 38.487 -0.144 0.000 0.966 124 N HN 0.451 nan 8.380 nan 0.000 0.448 125 K N -0.283 119.943 120.400 -0.290 0.000 2.372 125 K HA 0.195 4.519 4.320 0.006 0.000 0.200 125 K C 0.893 177.402 176.600 -0.151 0.000 1.022 125 K CA 0.359 56.541 56.287 -0.175 0.000 1.125 125 K CB 0.058 32.462 32.500 -0.159 0.000 0.855 125 K HN 0.349 nan 8.250 nan 0.000 0.524 126 G N 1.902 110.600 108.800 -0.170 0.000 2.143 126 G HA2 -0.277 3.687 3.960 0.006 0.000 0.249 126 G HA3 -0.277 3.687 3.960 0.006 0.000 0.249 126 G C -0.439 174.392 174.900 -0.116 0.000 0.981 126 G CA 0.019 45.049 45.100 -0.117 0.000 0.665 126 G HN 0.413 nan 8.290 nan 0.000 0.528 127 E N -0.208 119.897 120.200 -0.159 0.000 2.227 127 E HA 0.520 4.874 4.350 0.006 0.000 0.282 127 E C 0.498 177.033 176.600 -0.107 0.000 1.015 127 E CA -0.788 55.536 56.400 -0.127 0.000 0.823 127 E CB 1.391 31.008 29.700 -0.137 0.000 1.081 127 E HN 0.374 nan 8.360 nan 0.000 0.396 128 I N 3.512 124.043 120.570 -0.065 0.000 2.505 128 I HA -0.073 4.100 4.170 0.006 0.000 0.287 128 I C 1.148 177.239 176.117 -0.043 0.000 1.104 128 I CA 0.080 61.358 61.300 -0.037 0.000 1.387 128 I CB 0.468 38.448 38.000 -0.033 0.000 1.404 128 I HN 0.479 nan 8.210 nan 0.000 0.528 129 V N 1.997 121.903 119.914 -0.014 0.000 3.604 129 V HA 0.289 4.412 4.120 0.006 0.000 0.277 129 V C 0.256 176.348 176.094 -0.004 0.000 1.399 129 V CA 0.038 62.341 62.300 0.007 0.000 1.034 129 V CB -0.053 31.811 31.823 0.069 0.000 0.824 129 V HN 0.827 nan 8.190 nan 0.000 0.439 130 Q N 1.066 120.852 119.800 -0.023 0.000 2.309 130 Q HA 0.503 4.847 4.340 0.006 0.000 0.273 130 Q C -1.475 174.448 176.000 -0.128 0.000 1.040 130 Q CA -0.601 55.138 55.803 -0.107 0.000 0.834 130 Q CB 2.602 31.326 28.738 -0.024 0.000 1.345 130 Q HN 0.417 nan 8.270 nan 0.000 0.414 131 K N 3.300 123.535 120.400 -0.274 0.000 2.502 131 K HA 0.296 4.620 4.320 0.006 0.000 0.254 131 K C -2.161 174.327 176.600 -0.186 0.000 0.947 131 K CA -0.501 55.671 56.287 -0.192 0.000 0.834 131 K CB 1.124 33.502 32.500 -0.204 0.000 1.112 131 K HN 0.607 nan 8.250 nan 0.000 0.427 132 Y N 3.625 123.853 120.300 -0.121 0.000 2.352 132 Y HA 0.440 4.994 4.550 0.006 0.000 0.339 132 Y C -1.065 174.818 175.900 -0.029 0.000 0.992 132 Y CA -0.757 57.351 58.100 0.013 0.000 1.100 132 Y CB 1.255 39.752 38.460 0.062 0.000 1.192 132 Y HN 0.501 nan 8.280 nan 0.000 0.458 133 R N 5.012 124.994 120.500 -0.863 0.000 2.295 133 R HA 0.271 4.615 4.340 0.006 0.000 0.324 133 R C -0.754 174.967 176.300 -0.965 0.000 0.968 133 R CA -1.074 54.607 56.100 -0.699 0.000 0.837 133 R CB 1.350 31.373 30.300 -0.462 0.000 1.133 133 R HN 0.622 nan 8.270 nan 0.000 0.450 134 K N 3.330 123.419 120.400 -0.518 0.000 2.440 134 K HA -0.094 4.229 4.320 0.006 0.000 0.275 134 K C 0.661 177.234 176.600 -0.046 0.000 1.082 134 K CA 0.308 56.497 56.287 -0.163 0.000 1.135 134 K CB 0.371 32.872 32.500 0.002 0.000 0.864 134 K HN 0.607 nan 8.250 nan 0.000 0.479 135 I N 4.744 125.348 120.570 0.056 0.000 2.500 135 I HA -0.123 4.051 4.170 0.006 0.000 0.252 135 I C 0.679 176.843 176.117 0.079 0.000 1.142 135 I CA 0.797 62.147 61.300 0.083 0.000 1.451 135 I CB 0.154 38.240 38.000 0.142 0.000 1.093 135 I HN 0.542 nan 8.210 nan 0.000 0.430 136 I N 1.915 122.542 120.570 0.096 0.000 2.621 136 I HA 0.283 4.457 4.170 0.006 0.000 0.276 136 I C -2.490 173.718 176.117 0.153 0.000 1.118 136 I CA -1.876 59.458 61.300 0.057 0.000 1.159 136 I CB 0.567 38.527 38.000 -0.066 0.000 1.357 136 I HN -0.237 nan 8.210 nan 0.000 0.513 137 P HA -0.126 nan 4.420 nan 0.000 0.268 137 P C -0.445 177.035 177.300 0.299 0.000 1.208 137 P CA -0.033 63.230 63.100 0.272 0.000 0.777 137 P CB 0.414 32.272 31.700 0.263 0.000 0.875 138 W N 4.674 126.071 121.300 0.162 0.000 1.438 138 W HA 0.204 4.868 4.660 0.006 0.000 0.455 138 W C -0.594 175.988 176.519 0.104 0.000 0.656 138 W CA -0.227 57.191 57.345 0.121 0.000 2.049 138 W CB -0.605 28.898 29.460 0.071 0.000 1.683 138 W HN 0.249 nan 8.180 nan 0.000 0.228 139 C N 5.297 124.578 119.300 -0.031 0.000 2.689 139 C HA 0.067 4.531 4.460 0.006 0.000 0.409 139 C C 0.364 175.145 174.990 -0.348 0.000 1.293 139 C CA -0.732 58.199 59.018 -0.146 0.000 2.136 139 C CB 0.702 28.401 27.740 -0.068 0.000 2.719 139 C HN 0.519 nan 8.230 nan 0.000 0.644 140 P HA -0.029 nan 4.420 nan 0.000 0.224 140 P C 1.417 178.636 177.300 -0.135 0.000 1.157 140 P CA 1.131 64.127 63.100 -0.173 0.000 0.799 140 P CB 0.014 31.633 31.700 -0.135 0.000 0.809 141 I N 0.660 121.121 120.570 -0.182 0.000 2.226 141 I HA -0.097 4.077 4.170 0.006 0.000 0.245 141 I C 1.113 177.268 176.117 0.063 0.000 1.100 141 I CA 0.883 62.193 61.300 0.016 0.000 1.374 141 I CB -1.341 36.784 38.000 0.208 0.000 1.057 141 I HN 0.103 nan 8.210 nan 0.000 0.413 142 E N 0.631 120.894 120.200 0.105 0.000 2.290 142 E HA 0.234 4.587 4.350 0.006 0.000 0.277 142 E C 0.787 177.303 176.600 -0.140 0.000 1.035 142 E CA -0.028 56.393 56.400 0.035 0.000 0.873 142 E CB 0.966 30.860 29.700 0.324 0.000 1.029 142 E HN 0.276 nan 8.360 nan 0.000 0.419 143 G N 3.574 112.124 108.800 -0.416 0.000 3.434 143 G HA2 0.030 3.994 3.960 0.006 0.000 0.258 143 G HA3 0.030 3.994 3.960 0.006 0.000 0.258 143 G C -0.343 174.395 174.900 -0.270 0.000 1.128 143 G CA -0.551 44.360 45.100 -0.315 0.000 0.792 143 G HN 0.457 nan 8.290 nan 0.000 0.539 144 W N -0.388 120.945 121.300 0.055 0.000 2.158 144 W HA 0.397 5.061 4.660 0.005 0.000 0.339 144 W C 0.354 176.900 176.519 0.045 0.000 1.294 144 W CA -1.167 56.211 57.345 0.055 0.000 1.231 144 W CB 0.588 30.098 29.460 0.084 0.000 1.143 144 W HN 0.072 nan 8.180 nan 0.000 0.571 145 Y N 5.491 125.911 120.300 0.200 0.000 2.465 145 Y HA 0.109 4.663 4.550 0.006 0.000 0.331 145 Y C -1.418 174.597 175.900 0.192 0.000 1.102 145 Y CA -2.044 56.103 58.100 0.080 0.000 1.358 145 Y CB 0.219 38.602 38.460 -0.128 0.000 1.213 145 Y HN 0.082 nan 8.280 nan 0.000 0.525 146 P HA 0.125 nan 4.420 nan 0.000 0.275 146 P C -0.055 177.435 177.300 0.316 0.000 1.227 146 P CA -0.094 63.081 63.100 0.124 0.000 0.781 146 P CB 1.104 32.792 31.700 -0.020 0.000 0.906 147 G N 1.829 110.752 108.800 0.204 0.000 2.563 147 G HA2 0.350 4.314 3.960 0.006 0.000 0.283 147 G HA3 0.350 4.314 3.960 0.006 0.000 0.283 147 G C 0.043 174.981 174.900 0.064 0.000 1.309 147 G CA -0.378 44.778 45.100 0.093 0.000 1.022 147 G HN 0.577 nan 8.290 nan 0.000 0.501 148 D N -2.804 117.606 120.400 0.017 0.000 2.530 148 D HA 0.157 4.801 4.640 0.006 0.000 0.253 148 D C 0.158 176.446 176.300 -0.020 0.000 1.338 148 D CA -0.030 53.985 54.000 0.025 0.000 0.806 148 D CB 0.390 41.220 40.800 0.051 0.000 1.160 148 D HN 0.239 nan 8.370 nan 0.000 0.514 149 T N 0.286 114.811 114.554 -0.047 0.000 2.952 149 T HA 0.599 4.952 4.350 0.006 0.000 0.305 149 T C -0.473 174.129 174.700 -0.163 0.000 1.064 149 T CA -0.631 61.358 62.100 -0.185 0.000 1.008 149 T CB 2.178 70.845 68.868 -0.336 0.000 1.078 149 T HN 0.178 nan 8.240 nan 0.000 0.459 150 T N 0.326 114.735 114.554 -0.243 0.000 2.943 150 T HA 0.802 5.155 4.350 0.006 0.000 0.284 150 T C -1.167 173.240 174.700 -0.489 0.000 1.015 150 T CA -0.645 61.349 62.100 -0.176 0.000 1.042 150 T CB 0.854 69.664 68.868 -0.095 0.000 1.055 150 T HN 0.500 nan 8.240 nan 0.000 0.500 151 Y N -0.660 119.663 120.300 0.037 0.000 2.545 151 Y HA 0.683 5.237 4.550 0.006 0.000 0.348 151 Y C -0.412 175.487 175.900 -0.003 0.000 1.002 151 Y CA -1.246 56.870 58.100 0.026 0.000 1.039 151 Y CB 2.252 40.741 38.460 0.048 0.000 1.271 151 Y HN 0.682 nan 8.280 nan 0.000 0.467 152 V N 1.589 121.602 119.914 0.166 0.000 2.656 152 V HA 0.768 4.892 4.120 0.006 0.000 0.307 152 V C -1.097 175.060 176.094 0.105 0.000 1.051 152 V CA -0.141 62.217 62.300 0.097 0.000 0.893 152 V CB 1.955 33.810 31.823 0.052 0.000 0.999 152 V HN 0.878 nan 8.190 nan 0.000 0.426 153 T N 5.238 119.841 114.554 0.081 0.000 2.886 153 T HA 0.342 4.696 4.350 0.006 0.000 0.292 153 T C -0.731 174.004 174.700 0.058 0.000 1.012 153 T CA -0.403 61.749 62.100 0.087 0.000 0.982 153 T CB 1.669 70.605 68.868 0.112 0.000 1.018 153 T HN 0.842 nan 8.240 nan 0.000 0.451 154 E N 1.656 121.895 120.200 0.066 0.000 2.351 154 E HA 0.385 4.739 4.350 0.006 0.000 0.266 154 E C 0.388 176.974 176.600 -0.023 0.000 1.031 154 E CA -0.223 56.192 56.400 0.025 0.000 0.911 154 E CB 0.347 30.082 29.700 0.057 0.000 0.986 154 E HN 0.779 nan 8.360 nan 0.000 0.446 155 G N 4.503 113.143 108.800 -0.266 0.000 2.990 155 G HA2 0.405 4.369 3.960 0.006 0.000 0.208 155 G HA3 0.405 4.369 3.960 0.006 0.000 0.208 155 G C -2.504 171.669 174.900 -1.212 0.000 1.334 155 G CA -0.976 43.616 45.100 -0.846 0.000 1.024 155 G HN 0.496 nan 8.290 nan 0.000 0.574 156 P HA 0.146 nan 4.420 nan 0.000 0.268 156 P C -0.531 176.516 177.300 -0.423 0.000 1.204 156 P CA 0.363 62.830 63.100 -1.055 0.000 0.768 156 P CB 0.867 31.980 31.700 -0.978 0.000 0.842 157 K N 1.995 122.285 120.400 -0.184 0.000 3.193 157 K HA -0.228 4.096 4.320 0.006 0.000 0.294 157 K C 1.018 177.564 176.600 -0.089 0.000 1.185 157 K CA 0.824 57.057 56.287 -0.090 0.000 0.866 157 K CB -2.249 30.211 32.500 -0.066 0.000 1.227 157 K HN 0.925 nan 8.250 nan 0.000 0.467 158 G N 0.030 108.759 108.800 -0.118 0.000 2.176 158 G HA2 -0.310 3.653 3.960 0.006 0.000 0.253 158 G HA3 -0.310 3.653 3.960 0.006 0.000 0.253 158 G C 0.002 174.848 174.900 -0.091 0.000 0.979 158 G CA 0.098 45.152 45.100 -0.077 0.000 0.641 158 G HN 0.267 nan 8.290 nan 0.000 0.530 159 L N 1.524 122.660 121.223 -0.144 0.000 2.477 159 L HA 0.482 4.826 4.340 0.006 0.000 0.272 159 L C 0.704 177.512 176.870 -0.104 0.000 1.157 159 L CA 0.134 54.909 54.840 -0.108 0.000 0.889 159 L CB 0.235 42.208 42.059 -0.143 0.000 1.158 159 L HN 0.199 nan 8.230 nan 0.000 0.473 160 K N 6.885 127.263 120.400 -0.037 0.000 2.297 160 K HA 0.431 4.755 4.320 0.006 0.000 0.286 160 K C -0.802 175.793 176.600 -0.009 0.000 1.053 160 K CA -0.000 56.276 56.287 -0.019 0.000 0.940 160 K CB 0.755 33.258 32.500 0.005 0.000 1.019 160 K HN 0.571 nan 8.250 nan 0.000 0.475 161 I N 1.658 122.220 120.570 -0.013 0.000 2.465 161 I HA 0.201 4.375 4.170 0.006 0.000 0.291 161 I C -0.357 175.764 176.117 0.008 0.000 1.014 161 I CA -0.606 60.689 61.300 -0.010 0.000 1.093 161 I CB 2.173 40.152 38.000 -0.035 0.000 1.267 161 I HN 0.495 nan 8.210 nan 0.000 0.431 162 S N 6.243 121.936 115.700 -0.011 0.000 2.532 162 S HA 0.693 5.166 4.470 0.006 0.000 0.301 162 S C -0.527 174.000 174.600 -0.123 0.000 1.083 162 S CA -0.684 57.487 58.200 -0.047 0.000 1.025 162 S CB 1.874 65.034 63.200 -0.066 0.000 1.056 162 S HN 0.333 nan 8.310 nan 0.000 0.494 163 L N 3.695 124.800 121.223 -0.197 0.000 2.317 163 L HA 0.726 5.070 4.340 0.006 0.000 0.281 163 L C -0.292 176.156 176.870 -0.703 0.000 1.024 163 L CA -0.748 53.913 54.840 -0.300 0.000 0.810 163 L CB 1.050 43.021 42.059 -0.146 0.000 1.240 163 L HN 0.666 nan 8.230 nan 0.000 0.427 164 I N -0.272 119.952 120.570 -0.576 0.000 3.074 164 I HA 0.759 4.933 4.170 0.006 0.000 0.310 164 I C -1.226 174.751 176.117 -0.233 0.000 1.153 164 I CA -1.023 59.893 61.300 -0.641 0.000 0.993 164 I CB 2.553 40.189 38.000 -0.606 0.000 1.237 164 I HN 0.193 nan 8.210 nan 0.000 0.443 165 V N 3.697 123.601 119.914 -0.017 0.000 2.443 165 V HA 0.288 4.412 4.120 0.006 0.000 0.293 165 V C 0.658 176.782 176.094 0.050 0.000 1.021 165 V CA -0.289 62.032 62.300 0.035 0.000 0.848 165 V CB 0.624 32.496 31.823 0.082 0.000 0.998 165 V HN 1.248 nan 8.190 nan 0.000 0.424 166 C N 3.825 123.153 119.300 0.046 0.000 5.589 166 C HA -0.338 4.126 4.460 0.006 0.000 0.312 166 C C 2.508 177.625 174.990 0.211 0.000 2.311 166 C CA 2.172 61.247 59.018 0.095 0.000 2.092 166 C CB -1.394 26.301 27.740 -0.076 0.000 3.233 166 C HN 1.130 nan 8.230 nan 0.000 0.428 167 D N 0.537 121.037 120.400 0.167 0.000 2.190 167 D HA -0.092 4.551 4.640 0.006 0.000 0.200 167 D C 1.485 178.068 176.300 0.472 0.000 0.992 167 D CA 1.927 56.153 54.000 0.377 0.000 0.854 167 D CB -0.620 40.455 40.800 0.458 0.000 0.936 167 D HN 0.647 nan 8.370 nan 0.000 0.462 168 D N -0.543 120.046 120.400 0.315 0.000 2.157 168 D HA -0.170 4.474 4.640 0.006 0.000 0.191 168 D C 1.985 178.473 176.300 0.313 0.000 1.004 168 D CA 1.624 55.783 54.000 0.266 0.000 0.854 168 D CB -0.814 40.039 40.800 0.088 0.000 0.936 168 D HN 0.402 nan 8.370 nan 0.000 0.446 169 G N 0.246 109.193 108.800 0.245 0.000 2.559 169 G HA2 -0.211 3.753 3.960 0.006 0.000 0.216 169 G HA3 -0.211 3.753 3.960 0.006 0.000 0.216 169 G C 1.442 176.728 174.900 0.643 0.000 1.126 169 G CA 0.137 45.487 45.100 0.416 0.000 0.778 169 G HN 0.212 nan 8.290 nan 0.000 0.543 170 N N -0.261 118.688 118.700 0.416 0.000 2.512 170 N HA -0.015 4.729 4.740 0.006 0.000 0.183 170 N C -0.528 174.885 175.510 -0.161 0.000 1.073 170 N CA 0.503 53.599 53.050 0.077 0.000 0.911 170 N CB 0.050 38.468 38.487 -0.114 0.000 0.964 170 N HN 0.379 nan 8.380 nan 0.000 0.447 171 Y N 0.008 120.511 120.300 0.338 0.000 2.478 171 Y HA 0.311 4.865 4.550 0.006 0.000 0.329 171 Y C -1.592 174.548 175.900 0.401 0.000 0.967 171 Y CA -2.163 56.114 58.100 0.295 0.000 1.255 171 Y CB 1.705 40.315 38.460 0.249 0.000 1.103 171 Y HN -0.072 nan 8.280 nan 0.000 0.497 172 P HA -0.193 nan 4.420 nan 0.000 0.218 172 P C 0.905 178.472 177.300 0.445 0.000 1.146 172 P CA 1.464 64.818 63.100 0.424 0.000 0.813 172 P CB 0.446 32.268 31.700 0.203 0.000 0.778 173 E N -0.764 119.697 120.200 0.435 0.000 2.130 173 E HA -0.181 4.173 4.350 0.006 0.000 0.196 173 E C 1.929 178.709 176.600 0.299 0.000 0.998 173 E CA 0.897 57.532 56.400 0.391 0.000 0.806 173 E CB -0.945 29.082 29.700 0.546 0.000 0.738 173 E HN 0.275 nan 8.360 nan 0.000 0.459 174 I N -0.752 119.990 120.570 0.287 0.000 2.252 174 I HA -0.227 3.947 4.170 0.006 0.000 0.245 174 I C 1.353 177.511 176.117 0.069 0.000 1.102 174 I CA 1.101 62.467 61.300 0.110 0.000 1.385 174 I CB 0.025 38.022 38.000 -0.004 0.000 1.064 174 I HN 0.198 nan 8.210 nan 0.000 0.414 175 W N 0.699 122.056 121.300 0.095 0.000 2.358 175 W HA -0.197 4.467 4.660 0.006 0.000 0.303 175 W C 2.665 179.211 176.519 0.046 0.000 1.208 175 W CA 1.156 58.537 57.345 0.060 0.000 1.274 175 W CB -0.741 28.760 29.460 0.068 0.000 1.138 175 W HN 0.046 nan 8.180 nan 0.000 0.515 176 R N 1.124 121.801 120.500 0.296 0.000 2.083 176 R HA -0.204 4.140 4.340 0.006 0.000 0.237 176 R C 1.754 178.115 176.300 0.103 0.000 1.137 176 R CA 2.372 58.570 56.100 0.163 0.000 0.951 176 R CB -1.190 29.183 30.300 0.123 0.000 0.851 176 R HN 0.133 nan 8.270 nan 0.000 0.434 177 D N -0.870 119.584 120.400 0.090 0.000 2.104 177 D HA -0.167 4.477 4.640 0.006 0.000 0.194 177 D C 1.688 177.999 176.300 0.019 0.000 0.994 177 D CA 1.792 55.813 54.000 0.035 0.000 0.830 177 D CB -0.279 40.535 40.800 0.023 0.000 0.959 177 D HN 0.336 nan 8.370 nan 0.000 0.452 178 C N 0.297 119.611 119.300 0.023 0.000 2.436 178 C HA 0.017 4.481 4.460 0.006 0.000 0.277 178 C C 2.925 177.937 174.990 0.036 0.000 1.241 178 C CA 0.983 60.006 59.018 0.009 0.000 1.721 178 C CB -1.323 26.405 27.740 -0.019 0.000 2.043 178 C HN 0.467 nan 8.230 nan 0.000 0.472 179 A N 0.047 122.910 122.820 0.072 0.000 1.933 179 A HA -0.161 4.163 4.320 0.006 0.000 0.218 179 A C 2.139 179.748 177.584 0.042 0.000 1.175 179 A CA 1.737 53.813 52.037 0.065 0.000 0.628 179 A CB -0.470 18.583 19.000 0.088 0.000 0.814 179 A HN 0.529 nan 8.150 nan 0.000 0.444 180 M N -0.604 119.018 119.600 0.037 0.000 2.476 180 M HA -0.017 4.466 4.480 0.006 0.000 0.262 180 M C 1.479 177.785 176.300 0.009 0.000 1.079 180 M CA 1.155 56.468 55.300 0.021 0.000 1.104 180 M CB -0.824 31.783 32.600 0.011 0.000 1.409 180 M HN 0.375 nan 8.290 nan 0.000 0.467 181 K N -0.454 119.951 120.400 0.008 0.000 2.459 181 K HA 0.123 4.447 4.320 0.006 0.000 0.193 181 K C 1.080 177.687 176.600 0.012 0.000 1.030 181 K CA 0.606 56.894 56.287 0.003 0.000 1.026 181 K CB 0.178 32.675 32.500 -0.005 0.000 0.809 181 K HN 0.522 nan 8.250 nan 0.000 0.504 182 G N 0.562 109.372 108.800 0.017 0.000 2.184 182 G HA2 -0.231 3.733 3.960 0.006 0.000 0.206 182 G HA3 -0.231 3.733 3.960 0.006 0.000 0.206 182 G C 0.172 175.083 174.900 0.019 0.000 0.995 182 G CA -0.181 44.929 45.100 0.017 0.000 0.651 182 G HN 0.397 nan 8.290 nan 0.000 0.511 183 A N 0.143 122.978 122.820 0.026 0.000 2.565 183 A HA 0.520 4.844 4.320 0.006 0.000 0.237 183 A C 1.024 178.632 177.584 0.040 0.000 1.053 183 A CA 1.486 53.543 52.037 0.034 0.000 0.755 183 A CB 0.135 19.158 19.000 0.038 0.000 0.980 183 A HN 0.556 nan 8.150 nan 0.000 0.506 184 E N 0.442 120.673 120.200 0.053 0.000 2.413 184 E HA 0.187 4.541 4.350 0.006 0.000 0.203 184 E C -0.494 176.217 176.600 0.184 0.000 0.957 184 E CA -0.004 56.446 56.400 0.083 0.000 0.950 184 E CB 0.499 30.253 29.700 0.091 0.000 0.957 184 E HN 0.530 nan 8.360 nan 0.000 0.497 185 L N 1.194 122.502 121.223 0.143 0.000 2.409 185 L HA 0.453 4.797 4.340 0.006 0.000 0.272 185 L C -1.572 175.358 176.870 0.100 0.000 0.980 185 L CA -0.554 54.383 54.840 0.161 0.000 0.826 185 L CB 1.522 43.635 42.059 0.089 0.000 1.268 185 L HN -0.123 nan 8.230 nan 0.000 0.407 186 I N 5.670 126.325 120.570 0.142 0.000 2.339 186 I HA 0.412 4.586 4.170 0.006 0.000 0.290 186 I C -0.648 175.510 176.117 0.067 0.000 0.994 186 I CA -0.873 60.479 61.300 0.088 0.000 1.191 186 I CB 1.795 39.897 38.000 0.170 0.000 1.343 186 I HN 0.273 nan 8.210 nan 0.000 0.458 187 V N 7.221 127.113 119.914 -0.036 0.000 2.333 187 V HA 0.343 4.467 4.120 0.006 0.000 0.274 187 V C 0.286 176.318 176.094 -0.105 0.000 1.028 187 V CA -0.614 61.659 62.300 -0.046 0.000 0.851 187 V CB 1.213 32.996 31.823 -0.066 0.000 1.000 187 V HN 0.649 nan 8.190 nan 0.000 0.456 188 R N 4.374 124.845 120.500 -0.049 0.000 2.215 188 R HA 0.461 4.805 4.340 0.006 0.000 0.337 188 R C -1.043 175.243 176.300 -0.023 0.000 1.010 188 R CA -0.365 55.694 56.100 -0.067 0.000 0.871 188 R CB 0.552 30.869 30.300 0.030 0.000 1.134 188 R HN 0.738 nan 8.270 nan 0.000 0.477 189 C N 4.751 124.017 119.300 -0.056 0.000 2.330 189 C HA 0.418 4.881 4.460 0.006 0.000 0.344 189 C C -0.288 174.676 174.990 -0.042 0.000 1.273 189 C CA -0.467 58.519 59.018 -0.053 0.000 1.879 189 C CB 0.821 28.512 27.740 -0.082 0.000 2.376 189 C HN 0.808 nan 8.230 nan 0.000 0.534 190 Q N 1.767 121.550 119.800 -0.027 0.000 2.418 190 Q HA 0.629 4.973 4.340 0.006 0.000 0.282 190 Q C -0.719 175.257 176.000 -0.040 0.000 1.044 190 Q CA -0.673 55.116 55.803 -0.022 0.000 0.813 190 Q CB 1.939 30.730 28.738 0.087 0.000 1.428 190 Q HN 0.736 nan 8.270 nan 0.000 0.402 191 G N 1.504 110.288 108.800 -0.026 0.000 4.190 191 G HA2 0.288 4.252 3.960 0.006 0.000 0.328 191 G HA3 0.288 4.252 3.960 0.006 0.000 0.328 191 G C -1.541 173.361 174.900 0.003 0.000 1.364 191 G CA -0.264 44.823 45.100 -0.021 0.000 1.259 191 G HN 0.548 nan 8.290 nan 0.000 0.525 192 Y N 4.257 124.442 120.300 -0.193 0.000 2.477 192 Y HA 0.316 4.870 4.550 0.006 0.000 0.349 192 Y C 1.011 176.533 175.900 -0.629 0.000 0.977 192 Y CA -1.409 56.432 58.100 -0.432 0.000 1.214 192 Y CB 0.824 39.016 38.460 -0.448 0.000 1.124 192 Y HN 0.409 nan 8.280 nan 0.000 0.521 193 M N 4.071 123.509 119.600 -0.269 0.000 2.242 193 M HA 0.228 4.712 4.480 0.006 0.000 0.344 193 M C -1.106 175.283 176.300 0.150 0.000 1.140 193 M CA -0.368 54.715 55.300 -0.362 0.000 1.160 193 M CB -0.060 32.017 32.600 -0.872 0.000 1.491 193 M HN 0.515 nan 8.290 nan 0.000 0.459 194 Y N 2.678 123.146 120.300 0.279 0.000 2.788 194 Y HA 0.011 4.564 4.550 0.006 0.000 0.341 194 Y C -0.914 175.138 175.900 0.252 0.000 1.258 194 Y CA -0.500 57.819 58.100 0.365 0.000 1.503 194 Y CB 0.034 38.650 38.460 0.259 0.000 1.325 194 Y HN 0.589 nan 8.280 nan 0.000 0.614 195 P HA -0.040 nan 4.420 nan 0.000 0.221 195 P C 0.164 177.619 177.300 0.259 0.000 1.155 195 P CA 1.020 64.349 63.100 0.381 0.000 0.812 195 P CB 0.129 31.977 31.700 0.247 0.000 0.801 196 A N 0.718 123.660 122.820 0.203 0.000 2.916 196 A HA 0.077 4.401 4.320 0.006 0.000 0.254 196 A C 1.961 179.227 177.584 -0.530 0.000 1.544 196 A CA -0.101 51.903 52.037 -0.056 0.000 1.224 196 A CB -1.185 17.840 19.000 0.041 0.000 1.012 196 A HN 0.121 nan 8.150 nan 0.000 0.636 197 K N 0.281 120.161 120.400 -0.866 0.000 1.973 197 K HA -0.168 4.156 4.320 0.006 0.000 0.212 197 K C 1.443 177.473 176.600 -0.951 0.000 1.047 197 K CA 1.705 56.957 56.287 -1.726 0.000 0.937 197 K CB -0.086 31.681 32.500 -1.222 0.000 0.721 197 K HN 0.452 nan 8.250 nan 0.000 0.440 198 E N 0.735 120.615 120.200 -0.533 0.000 2.110 198 E HA -0.202 4.152 4.350 0.006 0.000 0.193 198 E C 2.155 178.573 176.600 -0.304 0.000 0.988 198 E CA 1.340 57.519 56.400 -0.370 0.000 0.804 198 E CB -0.136 29.422 29.700 -0.238 0.000 0.745 198 E HN 0.424 nan 8.360 nan 0.000 0.458 199 Q N 0.317 119.948 119.800 -0.281 0.000 2.124 199 Q HA -0.134 4.210 4.340 0.006 0.000 0.202 199 Q C 2.138 178.010 176.000 -0.214 0.000 0.977 199 Q CA 1.115 56.795 55.803 -0.204 0.000 0.850 199 Q CB -0.038 28.611 28.738 -0.149 0.000 0.901 199 Q HN 0.142 nan 8.270 nan 0.000 0.429 200 Q N -0.080 119.537 119.800 -0.305 0.000 2.123 200 Q HA 0.010 4.354 4.340 0.006 0.000 0.199 200 Q C 2.140 178.068 176.000 -0.121 0.000 0.966 200 Q CA 0.946 56.618 55.803 -0.218 0.000 0.845 200 Q CB -0.062 28.522 28.738 -0.257 0.000 0.907 200 Q HN 0.462 nan 8.270 nan 0.000 0.439 201 I N 0.708 121.164 120.570 -0.190 0.000 2.179 201 I HA -0.291 3.883 4.170 0.006 0.000 0.242 201 I C 2.539 178.585 176.117 -0.117 0.000 1.088 201 I CA 1.301 62.520 61.300 -0.136 0.000 1.357 201 I CB -0.352 37.512 38.000 -0.227 0.000 1.051 201 I HN 0.226 nan 8.210 nan 0.000 0.409 202 M N 0.060 119.573 119.600 -0.145 0.000 2.132 202 M HA -0.229 4.255 4.480 0.006 0.000 0.263 202 M C 2.378 178.600 176.300 -0.130 0.000 1.065 202 M CA 1.755 56.975 55.300 -0.132 0.000 1.122 202 M CB -0.031 32.489 32.600 -0.134 0.000 1.365 202 M HN 0.141 nan 8.290 nan 0.000 0.411 203 M N 0.928 120.457 119.600 -0.120 0.000 2.080 203 M HA -0.128 4.356 4.480 0.006 0.000 0.260 203 M C 2.509 178.673 176.300 -0.227 0.000 1.068 203 M CA 2.041 57.262 55.300 -0.131 0.000 1.109 203 M CB -1.759 30.819 32.600 -0.036 0.000 1.342 203 M HN 0.531 nan 8.290 nan 0.000 0.405 204 A N -0.074 122.664 122.820 -0.136 0.000 1.902 204 A HA -0.206 4.117 4.320 0.006 0.000 0.217 204 A C 2.276 179.721 177.584 -0.233 0.000 1.181 204 A CA 1.878 53.809 52.037 -0.175 0.000 0.623 204 A CB -0.563 18.460 19.000 0.038 0.000 0.818 204 A HN 0.501 nan 8.150 nan 0.000 0.443 205 K N -0.455 119.858 120.400 -0.145 0.000 2.057 205 K HA -0.044 4.280 4.320 0.006 0.000 0.207 205 K C 2.317 178.850 176.600 -0.113 0.000 1.049 205 K CA 1.124 57.343 56.287 -0.113 0.000 0.931 205 K CB -0.323 32.116 32.500 -0.103 0.000 0.714 205 K HN 0.438 nan 8.250 nan 0.000 0.440 206 A N 1.079 123.808 122.820 -0.152 0.000 1.933 206 A HA -0.142 4.182 4.320 0.006 0.000 0.218 206 A C 2.078 179.581 177.584 -0.135 0.000 1.175 206 A CA 1.332 53.309 52.037 -0.101 0.000 0.628 206 A CB -0.292 18.634 19.000 -0.124 0.000 0.814 206 A HN 0.131 nan 8.150 nan 0.000 0.444 207 M N -0.561 118.793 119.600 -0.411 0.000 2.200 207 M HA 0.002 4.486 4.480 0.006 0.000 0.265 207 M C 2.502 178.601 176.300 -0.335 0.000 1.066 207 M CA 1.287 56.206 55.300 -0.635 0.000 1.127 207 M CB -1.534 29.992 32.600 -1.789 0.000 1.379 207 M HN 0.473 nan 8.290 nan 0.000 0.420 208 A N 0.354 123.035 122.820 -0.232 0.000 1.883 208 A HA -0.237 4.087 4.320 0.006 0.000 0.217 208 A C 2.150 179.770 177.584 0.060 0.000 1.186 208 A CA 1.644 53.658 52.037 -0.038 0.000 0.624 208 A CB -1.345 17.651 19.000 -0.008 0.000 0.822 208 A HN 0.753 nan 8.150 nan 0.000 0.444 209 W N 0.600 121.847 121.300 -0.088 0.000 2.353 209 W HA -0.184 4.479 4.660 0.006 0.000 0.319 209 W C 2.321 178.912 176.519 0.120 0.000 1.207 209 W CA 2.133 59.481 57.345 0.005 0.000 1.291 209 W CB -0.415 29.034 29.460 -0.019 0.000 1.159 209 W HN 0.418 nan 8.180 nan 0.000 0.478 210 A N 0.943 123.762 122.820 -0.002 0.000 1.978 210 A HA -0.228 4.096 4.320 0.006 0.000 0.220 210 A C 1.541 179.106 177.584 -0.031 0.000 1.170 210 A CA 1.764 53.700 52.037 -0.169 0.000 0.636 210 A CB -0.908 18.033 19.000 -0.099 0.000 0.810 210 A HN 0.494 nan 8.150 nan 0.000 0.448 211 N N 0.035 118.741 118.700 0.010 0.000 2.204 211 N HA 0.009 4.753 4.740 0.006 0.000 0.219 211 N C -0.709 174.814 175.510 0.022 0.000 1.151 211 N CA -0.012 53.069 53.050 0.052 0.000 0.867 211 N CB 0.161 38.705 38.487 0.095 0.000 1.043 211 N HN 0.345 nan 8.380 nan 0.000 0.516 212 N N 1.289 119.970 118.700 -0.031 0.000 2.699 212 N HA -0.167 4.577 4.740 0.006 0.000 0.256 212 N C -0.600 174.827 175.510 -0.138 0.000 0.993 212 N CA 1.104 54.073 53.050 -0.135 0.000 0.759 212 N CB -1.226 37.206 38.487 -0.091 0.000 0.906 212 N HN 0.253 nan 8.380 nan 0.000 0.541 213 T N -0.184 114.340 114.554 -0.050 0.000 2.912 213 T HA 0.453 4.807 4.350 0.006 0.000 0.299 213 T C -0.409 174.300 174.700 0.015 0.000 1.052 213 T CA -0.545 61.539 62.100 -0.027 0.000 0.996 213 T CB 0.686 69.601 68.868 0.078 0.000 1.070 213 T HN 0.097 nan 8.240 nan 0.000 0.465 214 Y N 2.126 122.514 120.300 0.147 0.000 2.578 214 Y HA 0.407 4.961 4.550 0.006 0.000 0.339 214 Y C 0.628 176.587 175.900 0.098 0.000 1.231 214 Y CA -0.045 58.116 58.100 0.103 0.000 1.461 214 Y CB 0.416 38.921 38.460 0.074 0.000 1.323 214 Y HN 0.285 nan 8.280 nan 0.000 0.590 215 V N 2.129 122.199 119.914 0.260 0.000 2.638 215 V HA 0.791 4.915 4.120 0.006 0.000 0.306 215 V C -0.566 175.617 176.094 0.148 0.000 1.052 215 V CA -1.122 61.314 62.300 0.228 0.000 0.885 215 V CB 1.705 33.666 31.823 0.230 0.000 0.999 215 V HN 0.864 nan 8.190 nan 0.000 0.424 216 A N 4.248 127.138 122.820 0.117 0.000 2.343 216 A HA 0.911 5.235 4.320 0.006 0.000 0.316 216 A C -1.101 176.520 177.584 0.061 0.000 1.104 216 A CA -0.568 51.499 52.037 0.051 0.000 0.768 216 A CB 1.764 20.758 19.000 -0.011 0.000 1.213 216 A HN 0.696 nan 8.150 nan 0.000 0.456 217 V N 1.562 121.508 119.914 0.054 0.000 2.487 217 V HA 0.718 4.842 4.120 0.006 0.000 0.298 217 V C 0.258 176.362 176.094 0.017 0.000 1.028 217 V CA -0.308 62.031 62.300 0.065 0.000 0.860 217 V CB 1.524 33.417 31.823 0.116 0.000 0.991 217 V HN 1.239 nan 8.190 nan 0.000 0.427 218 A N 4.002 126.815 122.820 -0.011 0.000 2.304 218 A HA 0.826 5.150 4.320 0.006 0.000 0.314 218 A C -0.578 177.000 177.584 -0.010 0.000 1.187 218 A CA -0.518 51.496 52.037 -0.039 0.000 0.810 218 A CB 0.913 19.850 19.000 -0.106 0.000 1.183 218 A HN 0.738 nan 8.150 nan 0.000 0.487 219 N N 1.091 119.792 118.700 0.003 0.000 2.238 219 N HA 0.673 5.417 4.740 0.006 0.000 0.302 219 N C -0.064 175.439 175.510 -0.010 0.000 1.072 219 N CA 0.116 53.158 53.050 -0.014 0.000 0.792 219 N CB 1.926 40.394 38.487 -0.030 0.000 1.425 219 N HN 0.832 nan 8.380 nan 0.000 0.478 220 A N 1.101 123.895 122.820 -0.043 0.000 2.366 220 A HA 0.532 4.856 4.320 0.006 0.000 0.250 220 A C 0.302 177.907 177.584 0.034 0.000 1.099 220 A CA 0.307 52.318 52.037 -0.043 0.000 0.794 220 A CB -0.255 18.578 19.000 -0.278 0.000 1.056 220 A HN 0.800 nan 8.150 nan 0.000 0.499 221 T N -2.665 111.937 114.554 0.080 0.000 2.838 221 T HA 0.798 5.152 4.350 0.006 0.000 0.292 221 T C 0.239 175.080 174.700 0.235 0.000 1.113 221 T CA 0.125 62.325 62.100 0.166 0.000 1.008 221 T CB 1.079 70.009 68.868 0.104 0.000 1.259 221 T HN 2.667 nan 8.240 nan 0.000 0.520 222 G N 0.230 109.193 108.800 0.272 0.000 2.796 222 G HA2 0.151 4.115 3.960 0.006 0.000 0.571 222 G HA3 0.151 4.115 3.960 0.006 0.000 0.571 222 G C -1.020 174.136 174.900 0.427 0.000 1.370 222 G CA -0.394 44.880 45.100 0.290 0.000 0.856 222 G HN 1.335 nan 8.290 nan 0.000 0.538 223 F N 1.549 121.624 119.950 0.208 0.000 2.436 223 F HA 0.622 5.152 4.527 0.006 0.000 0.340 223 F C 0.847 176.769 175.800 0.204 0.000 1.113 223 F CA -0.645 57.469 58.000 0.190 0.000 1.022 223 F CB 1.764 40.834 39.000 0.117 0.000 1.128 223 F HN 0.545 nan 8.300 nan 0.000 0.466 224 D N 2.393 122.489 120.400 -0.507 0.000 2.462 224 D HA 0.275 4.919 4.640 0.006 0.000 0.221 224 D C 1.287 177.251 176.300 -0.560 0.000 1.173 224 D CA 0.436 54.253 54.000 -0.304 0.000 0.831 224 D CB 0.292 41.161 40.800 0.116 0.000 1.001 224 D HN 0.895 nan 8.370 nan 0.000 0.499 225 G N -0.824 107.124 108.800 -1.421 0.000 2.254 225 G HA2 -0.296 3.667 3.960 0.006 0.000 0.225 225 G HA3 -0.296 3.667 3.960 0.006 0.000 0.225 225 G C 0.758 175.306 174.900 -0.588 0.000 1.003 225 G CA 0.231 44.860 45.100 -0.784 0.000 0.622 225 G HN 0.335 nan 8.290 nan 0.000 0.507 226 V N -1.081 118.425 119.914 -0.680 0.000 3.161 226 V HA 0.471 4.595 4.120 0.006 0.000 0.221 226 V C 0.531 176.456 176.094 -0.281 0.000 1.296 226 V CA 0.860 62.859 62.300 -0.500 0.000 1.306 226 V CB 0.147 31.404 31.823 -0.942 0.000 1.171 226 V HN 0.226 nan 8.190 nan 0.000 0.513 227 Y N 0.315 120.567 120.300 -0.080 0.000 2.487 227 Y HA 0.696 5.250 4.550 0.006 0.000 0.337 227 Y C 0.316 176.162 175.900 -0.089 0.000 1.076 227 Y CA -1.047 56.986 58.100 -0.113 0.000 1.115 227 Y CB 1.767 39.959 38.460 -0.447 0.000 1.235 227 Y HN 0.039 nan 8.280 nan 0.000 0.468 228 S N 1.748 117.586 115.700 0.230 0.000 2.437 228 S HA 0.571 5.045 4.470 0.006 0.000 0.305 228 S C -1.570 173.035 174.600 0.008 0.000 1.109 228 S CA -0.448 57.912 58.200 0.267 0.000 1.099 228 S CB -0.031 63.428 63.200 0.431 0.000 1.004 228 S HN 0.438 nan 8.310 nan 0.000 0.475 229 Y N 4.152 124.593 120.300 0.235 0.000 2.342 229 Y HA 0.363 4.917 4.550 0.006 0.000 0.334 229 Y C 0.699 176.549 175.900 -0.083 0.000 1.067 229 Y CA -1.139 56.940 58.100 -0.036 0.000 1.128 229 Y CB 0.734 39.153 38.460 -0.067 0.000 1.200 229 Y HN 0.778 nan 8.280 nan 0.000 0.464 230 F N -0.176 119.723 119.950 -0.085 0.000 2.732 230 F HA 0.522 5.053 4.527 0.007 0.000 0.303 230 F C 1.124 176.947 175.800 0.038 0.000 1.110 230 F CA -0.559 57.284 58.000 -0.261 0.000 1.355 230 F CB -0.854 37.612 39.000 -0.891 0.000 1.081 230 F HN 0.679 nan 8.300 nan 0.000 0.565 231 G N 1.317 110.168 108.800 0.086 0.000 2.583 231 G HA2 -0.405 3.559 3.960 0.006 0.000 0.292 231 G HA3 -0.405 3.559 3.960 0.006 0.000 0.292 231 G C 0.059 175.125 174.900 0.277 0.000 1.203 231 G CA 0.753 45.930 45.100 0.129 0.000 0.987 231 G HN 0.821 nan 8.290 nan 0.000 0.554 232 H N -0.268 118.880 119.070 0.129 0.000 2.791 232 H HA -0.107 4.453 4.556 0.006 0.000 0.302 232 H C 1.105 176.481 175.328 0.080 0.000 1.198 232 H CA 0.864 56.977 56.048 0.108 0.000 1.145 232 H CB -1.747 28.094 29.762 0.132 0.000 1.385 232 H HN 0.829 nan 8.280 nan 0.000 0.409 233 S N 0.003 115.759 115.700 0.095 0.000 2.554 233 S HA 0.430 4.904 4.470 0.006 0.000 0.290 233 S C 0.784 175.408 174.600 0.039 0.000 1.309 233 S CA 0.374 58.604 58.200 0.050 0.000 1.047 233 S CB 0.982 64.183 63.200 0.001 0.000 0.828 233 S HN 0.685 nan 8.310 nan 0.000 0.509 234 A N 1.966 124.805 122.820 0.032 0.000 2.612 234 A HA 0.734 5.058 4.320 0.006 0.000 0.293 234 A C -1.500 176.084 177.584 0.001 0.000 1.075 234 A CA -0.783 51.262 52.037 0.014 0.000 0.680 234 A CB 0.865 19.885 19.000 0.033 0.000 1.279 234 A HN 0.604 nan 8.150 nan 0.000 0.411 235 I N 0.912 121.466 120.570 -0.026 0.000 2.465 235 I HA 0.603 4.777 4.170 0.006 0.000 0.291 235 I C -0.736 175.367 176.117 -0.024 0.000 1.014 235 I CA -0.179 61.106 61.300 -0.025 0.000 1.093 235 I CB 1.851 39.812 38.000 -0.065 0.000 1.267 235 I HN 0.505 nan 8.210 nan 0.000 0.431 236 I N 4.025 124.609 120.570 0.023 0.000 2.545 236 I HA 0.568 4.742 4.170 0.006 0.000 0.292 236 I C 0.637 176.800 176.117 0.077 0.000 1.040 236 I CA -0.538 60.771 61.300 0.015 0.000 1.068 236 I CB 2.032 40.038 38.000 0.010 0.000 1.251 236 I HN 0.669 nan 8.210 nan 0.000 0.424 237 G N 3.115 111.916 108.800 0.001 0.000 2.606 237 G HA2 0.191 4.155 3.960 0.006 0.000 0.252 237 G HA3 0.191 4.155 3.960 0.006 0.000 0.252 237 G C 0.473 175.247 174.900 -0.209 0.000 1.206 237 G CA -0.348 44.705 45.100 -0.077 0.000 0.861 237 G HN 0.709 nan 8.290 nan 0.000 0.561 238 F N -0.287 119.463 119.950 -0.333 0.000 2.546 238 F HA 0.021 4.552 4.527 0.006 0.000 0.298 238 F C 1.517 177.111 175.800 -0.344 0.000 1.120 238 F CA 0.544 58.275 58.000 -0.448 0.000 1.456 238 F CB -0.211 38.331 39.000 -0.764 0.000 1.088 238 F HN 0.325 nan 8.300 nan 0.000 0.572 239 D N -0.599 119.564 120.400 -0.395 0.000 2.325 239 D HA 0.199 4.843 4.640 0.006 0.000 0.225 239 D C 1.847 178.275 176.300 0.213 0.000 1.096 239 D CA 0.295 54.292 54.000 -0.006 0.000 0.844 239 D CB -0.240 40.472 40.800 -0.146 0.000 0.925 239 D HN 0.431 nan 8.370 nan 0.000 0.513 240 G N 0.566 109.436 108.800 0.117 0.000 2.179 240 G HA2 -0.329 3.635 3.960 0.006 0.000 0.260 240 G HA3 -0.329 3.635 3.960 0.006 0.000 0.260 240 G C 0.191 175.056 174.900 -0.058 0.000 0.977 240 G CA -0.086 45.059 45.100 0.075 0.000 0.641 240 G HN 0.466 nan 8.290 nan 0.000 0.533 241 R N 0.966 121.414 120.500 -0.087 0.000 2.265 241 R HA 0.475 4.819 4.340 0.006 0.000 0.319 241 R C 0.174 176.416 176.300 -0.097 0.000 1.006 241 R CA -0.270 55.768 56.100 -0.104 0.000 0.880 241 R CB 0.799 31.032 30.300 -0.110 0.000 1.077 241 R HN 0.149 nan 8.270 nan 0.000 0.454 242 T N 3.906 118.403 114.554 -0.095 0.000 2.908 242 T HA -0.012 4.342 4.350 0.006 0.000 0.301 242 T C 1.642 176.261 174.700 -0.136 0.000 1.019 242 T CA 0.213 62.253 62.100 -0.101 0.000 1.152 242 T CB 0.447 69.256 68.868 -0.098 0.000 0.966 242 T HN 0.422 nan 8.240 nan 0.000 0.540 243 L N 2.241 123.375 121.223 -0.148 0.000 2.062 243 L HA 0.329 4.673 4.340 0.006 0.000 0.202 243 L C 1.506 178.037 176.870 -0.565 0.000 1.079 243 L CA 0.759 55.474 54.840 -0.209 0.000 0.755 243 L CB -0.199 41.801 42.059 -0.099 0.000 0.913 243 L HN 0.748 nan 8.230 nan 0.000 0.445 244 G N -0.812 107.701 108.800 -0.479 0.000 2.667 244 G HA2 0.542 4.506 3.960 0.006 0.000 0.298 244 G HA3 0.542 4.506 3.960 0.006 0.000 0.298 244 G C -1.859 172.929 174.900 -0.187 0.000 1.377 244 G CA -0.199 44.568 45.100 -0.556 0.000 0.964 244 G HN -0.033 nan 8.290 nan 0.000 0.493 245 E N 0.491 120.620 120.200 -0.120 0.000 2.292 245 E HA 0.477 4.831 4.350 0.006 0.000 0.272 245 E C -0.475 176.097 176.600 -0.047 0.000 0.881 245 E CA -0.668 55.707 56.400 -0.041 0.000 0.754 245 E CB 1.903 31.605 29.700 0.003 0.000 1.201 245 E HN 0.558 nan 8.360 nan 0.000 0.425 246 C N 2.616 121.878 119.300 -0.064 0.000 2.563 246 C HA 0.618 5.082 4.460 0.006 0.000 0.358 246 C C 1.282 176.065 174.990 -0.344 0.000 1.336 246 C CA -0.114 58.830 59.018 -0.124 0.000 2.454 246 C CB 0.530 28.219 27.740 -0.084 0.000 2.448 246 C HN 0.868 nan 8.230 nan 0.000 0.670 247 G N 0.161 108.765 108.800 -0.327 0.000 2.630 247 G HA2 0.399 4.363 3.960 0.006 0.000 0.223 247 G HA3 0.399 4.363 3.960 0.006 0.000 0.223 247 G C 0.884 175.549 174.900 -0.392 0.000 1.434 247 G CA 0.638 45.432 45.100 -0.511 0.000 1.057 247 G HN 0.769 nan 8.290 nan 0.000 0.570 248 T N -0.983 113.510 114.554 -0.102 0.000 3.144 248 T HA 0.129 4.483 4.350 0.006 0.000 0.249 248 T C 0.668 175.417 174.700 0.082 0.000 1.089 248 T CA 0.259 62.413 62.100 0.090 0.000 0.989 248 T CB -0.181 68.830 68.868 0.239 0.000 0.992 248 T HN 0.547 nan 8.240 nan 0.000 0.540 249 E N 2.011 122.228 120.200 0.028 0.000 2.384 249 E HA 0.067 4.421 4.350 0.006 0.000 0.266 249 E C -0.739 175.884 176.600 0.038 0.000 1.012 249 E CA -0.143 56.280 56.400 0.037 0.000 0.901 249 E CB 0.785 30.495 29.700 0.017 0.000 0.967 249 E HN 0.480 nan 8.360 nan 0.000 0.435 250 E N 2.417 122.644 120.200 0.044 0.000 2.480 250 E HA -0.066 4.288 4.350 0.006 0.000 0.258 250 E C -0.201 176.400 176.600 0.003 0.000 0.984 250 E CA 0.120 56.533 56.400 0.022 0.000 0.930 250 E CB 0.067 29.778 29.700 0.019 0.000 0.936 250 E HN 0.456 nan 8.360 nan 0.000 0.466 251 N N 1.168 119.862 118.700 -0.009 0.000 2.741 251 N HA -0.149 4.595 4.740 0.006 0.000 0.250 251 N C 0.114 175.639 175.510 0.025 0.000 1.115 251 N CA 1.057 54.113 53.050 0.011 0.000 0.724 251 N CB -1.644 36.841 38.487 -0.004 0.000 1.090 251 N HN 0.673 nan 8.380 nan 0.000 0.558 252 G N -0.073 108.736 108.800 0.015 0.000 2.559 252 G HA2 0.401 4.365 3.960 0.006 0.000 0.235 252 G HA3 0.401 4.365 3.960 0.006 0.000 0.235 252 G C 0.231 175.133 174.900 0.003 0.000 1.266 252 G CA -0.048 45.056 45.100 0.006 0.000 0.847 252 G HN 0.329 nan 8.290 nan 0.000 0.583 253 I N 0.475 121.048 120.570 0.005 0.000 2.619 253 I HA 0.289 4.463 4.170 0.006 0.000 0.292 253 I C -0.472 175.663 176.117 0.029 0.000 1.100 253 I CA -0.728 60.572 61.300 -0.000 0.000 1.043 253 I CB 2.374 40.376 38.000 0.004 0.000 1.239 253 I HN 0.300 nan 8.210 nan 0.000 0.420 254 Q N 3.768 123.589 119.800 0.036 0.000 2.399 254 Q HA 0.525 4.869 4.340 0.006 0.000 0.276 254 Q C -1.792 174.298 176.000 0.151 0.000 1.098 254 Q CA -0.800 55.059 55.803 0.095 0.000 0.827 254 Q CB 3.357 32.132 28.738 0.061 0.000 1.386 254 Q HN 0.556 nan 8.270 nan 0.000 0.443 255 Y N -0.272 120.059 120.300 0.052 0.000 2.441 255 Y HA 0.630 5.184 4.550 0.006 0.000 0.334 255 Y C -1.836 174.101 175.900 0.061 0.000 1.061 255 Y CA -0.444 57.663 58.100 0.012 0.000 1.032 255 Y CB 1.417 39.860 38.460 -0.029 0.000 1.266 255 Y HN 0.677 nan 8.280 nan 0.000 0.441 256 A N 4.472 126.899 122.820 -0.655 0.000 2.587 256 A HA 0.711 5.035 4.320 0.006 0.000 0.293 256 A C -1.658 175.534 177.584 -0.654 0.000 1.087 256 A CA -1.002 50.761 52.037 -0.457 0.000 0.692 256 A CB 1.685 20.624 19.000 -0.102 0.000 1.291 256 A HN 0.731 nan 8.150 nan 0.000 0.407 257 E N 0.584 120.545 120.200 -0.399 0.000 2.134 257 E HA 0.460 4.814 4.350 0.006 0.000 0.278 257 E C -0.658 175.773 176.600 -0.282 0.000 0.959 257 E CA -0.714 55.498 56.400 -0.313 0.000 0.783 257 E CB 1.926 31.522 29.700 -0.172 0.000 1.095 257 E HN 0.632 nan 8.360 nan 0.000 0.399 258 V N 0.942 120.626 119.914 -0.382 0.000 2.370 258 V HA 0.415 4.539 4.120 0.006 0.000 0.283 258 V C 0.072 175.954 176.094 -0.353 0.000 1.023 258 V CA -0.829 61.102 62.300 -0.615 0.000 0.857 258 V CB 1.559 32.594 31.823 -1.313 0.000 0.985 258 V HN 0.550 nan 8.190 nan 0.000 0.443 259 S N 4.218 119.867 115.700 -0.085 0.000 2.481 259 S HA 0.402 4.876 4.470 0.006 0.000 0.276 259 S C 0.955 175.670 174.600 0.192 0.000 1.247 259 S CA -0.463 57.788 58.200 0.086 0.000 1.053 259 S CB 0.269 63.565 63.200 0.160 0.000 0.925 259 S HN 0.710 nan 8.310 nan 0.000 0.491 260 I N 4.530 125.159 120.570 0.098 0.000 2.202 260 I HA -0.165 4.009 4.170 0.006 0.000 0.242 260 I C 2.649 178.830 176.117 0.106 0.000 1.091 260 I CA 1.497 62.859 61.300 0.104 0.000 1.368 260 I CB -0.414 37.608 38.000 0.038 0.000 1.058 260 I HN 0.830 nan 8.210 nan 0.000 0.410 261 S N 0.003 115.758 115.700 0.092 0.000 2.383 261 S HA -0.192 4.282 4.470 0.006 0.000 0.227 261 S C 1.987 176.644 174.600 0.095 0.000 1.026 261 S CA 0.675 58.919 58.200 0.074 0.000 0.981 261 S CB -0.366 62.872 63.200 0.062 0.000 0.818 261 S HN 0.366 nan 8.310 nan 0.000 0.472 262 Q N 1.109 121.012 119.800 0.171 0.000 2.050 262 Q HA 0.054 4.398 4.340 0.006 0.000 0.202 262 Q C 2.214 178.272 176.000 0.097 0.000 0.980 262 Q CA 1.508 57.458 55.803 0.246 0.000 0.840 262 Q CB -0.633 28.355 28.738 0.417 0.000 0.898 262 Q HN 0.696 nan 8.270 nan 0.000 0.424 263 I N 0.362 120.924 120.570 -0.014 0.000 2.315 263 I HA -0.279 3.894 4.170 0.006 0.000 0.248 263 I C 2.224 178.156 176.117 -0.309 0.000 1.117 263 I CA 0.994 61.943 61.300 -0.585 0.000 1.404 263 I CB 0.093 37.814 38.000 -0.465 0.000 1.071 263 I HN 0.129 nan 8.210 nan 0.000 0.419 264 R N 0.218 120.653 120.500 -0.108 0.000 2.092 264 R HA -0.191 4.152 4.340 0.006 0.000 0.231 264 R C 1.961 178.220 176.300 -0.069 0.000 1.119 264 R CA 1.773 57.830 56.100 -0.073 0.000 0.970 264 R CB -0.449 29.833 30.300 -0.029 0.000 0.864 264 R HN 0.380 nan 8.270 nan 0.000 0.440 265 D N 0.210 120.588 120.400 -0.036 0.000 2.097 265 D HA -0.200 4.444 4.640 0.006 0.000 0.195 265 D C 1.542 177.809 176.300 -0.055 0.000 0.989 265 D CA 1.061 55.045 54.000 -0.027 0.000 0.827 265 D CB -0.054 40.762 40.800 0.027 0.000 0.966 265 D HN 0.117 nan 8.370 nan 0.000 0.456 266 F N 1.020 120.841 119.950 -0.215 0.000 2.102 266 F HA -0.068 4.463 4.527 0.007 0.000 0.298 266 F C 2.348 177.983 175.800 -0.274 0.000 1.105 266 F CA 1.457 59.301 58.000 -0.260 0.000 1.239 266 F CB -0.076 38.630 39.000 -0.489 0.000 0.991 266 F HN -0.161 nan 8.300 nan 0.000 0.474 267 R N 0.178 120.621 120.500 -0.094 0.000 2.152 267 R HA -0.159 4.184 4.340 0.006 0.000 0.232 267 R C 2.317 178.491 176.300 -0.210 0.000 1.117 267 R CA 1.455 57.479 56.100 -0.127 0.000 0.981 267 R CB -0.323 29.933 30.300 -0.073 0.000 0.870 267 R HN 0.318 nan 8.270 nan 0.000 0.451 268 K N 0.246 120.526 120.400 -0.199 0.000 2.044 268 K HA -0.050 4.273 4.320 0.006 0.000 0.204 268 K C 1.199 177.627 176.600 -0.287 0.000 1.049 268 K CA 1.194 57.355 56.287 -0.209 0.000 0.945 268 K CB 0.233 32.646 32.500 -0.144 0.000 0.724 268 K HN 0.113 nan 8.250 nan 0.000 0.440 269 N N -0.072 118.446 118.700 -0.304 0.000 2.294 269 N HA 0.092 4.836 4.740 0.006 0.000 0.186 269 N C -0.222 175.057 175.510 -0.385 0.000 1.107 269 N CA 0.188 53.060 53.050 -0.296 0.000 0.884 269 N CB 0.730 39.101 38.487 -0.193 0.000 1.030 269 N HN 0.119 nan 8.380 nan 0.000 0.482 270 A N 0.976 123.425 122.820 -0.620 0.000 2.483 270 A HA 0.119 4.443 4.320 0.006 0.000 0.238 270 A C 0.955 178.244 177.584 -0.493 0.000 1.070 270 A CA 0.390 51.976 52.037 -0.752 0.000 0.770 270 A CB 0.589 18.548 19.000 -1.736 0.000 1.008 270 A HN 0.225 nan 8.150 nan 0.000 0.497 271 Q N 0.415 120.025 119.800 -0.317 0.000 2.618 271 Q HA -0.019 4.325 4.340 0.006 0.000 0.209 271 Q C 2.274 178.231 176.000 -0.072 0.000 0.797 271 Q CA 0.737 56.434 55.803 -0.178 0.000 0.888 271 Q CB -0.067 28.605 28.738 -0.110 0.000 1.244 271 Q HN 0.977 nan 8.270 nan 0.000 0.626 272 S N 0.834 116.511 115.700 -0.038 0.000 2.423 272 S HA -0.073 4.401 4.470 0.006 0.000 0.231 272 S C 1.351 175.970 174.600 0.032 0.000 1.014 272 S CA 0.893 59.110 58.200 0.027 0.000 0.965 272 S CB 0.047 63.280 63.200 0.055 0.000 0.785 272 S HN 0.178 nan 8.310 nan 0.000 0.495 273 Q N 1.071 120.826 119.800 -0.074 0.000 2.141 273 Q HA 0.330 4.674 4.340 0.006 0.000 0.248 273 Q C -0.717 174.913 176.000 -0.617 0.000 0.834 273 Q CA -0.163 55.467 55.803 -0.289 0.000 1.096 273 Q CB -0.122 28.507 28.738 -0.182 0.000 1.189 273 Q HN 0.431 nan 8.270 nan 0.000 0.471 274 N N 1.678 120.177 118.700 -0.335 0.000 2.739 274 N HA -0.013 4.731 4.740 0.006 0.000 0.266 274 N C 0.563 176.032 175.510 -0.069 0.000 1.168 274 N CA 0.243 53.139 53.050 -0.258 0.000 1.055 274 N CB 0.187 38.530 38.487 -0.240 0.000 1.393 274 N HN 0.186 nan 8.380 nan 0.000 0.514 275 H N 2.235 121.309 119.070 0.007 0.000 2.389 275 H HA -0.053 4.507 4.556 0.006 0.000 0.299 275 H C 1.769 177.129 175.328 0.053 0.000 1.081 275 H CA 0.762 56.810 56.048 -0.000 0.000 1.345 275 H CB 0.340 30.041 29.762 -0.103 0.000 1.393 275 H HN 0.431 nan 8.280 nan 0.000 0.520 276 L N -0.412 120.906 121.223 0.157 0.000 2.017 276 L HA -0.178 4.166 4.340 0.006 0.000 0.208 276 L C 2.538 179.500 176.870 0.153 0.000 1.073 276 L CA 1.296 56.212 54.840 0.127 0.000 0.745 276 L CB -0.594 41.522 42.059 0.095 0.000 0.894 276 L HN 0.095 nan 8.230 nan 0.000 0.432 277 F N 1.051 121.033 119.950 0.054 0.000 2.075 277 F HA -0.214 4.317 4.527 0.006 0.000 0.297 277 F C 2.541 178.482 175.800 0.236 0.000 1.113 277 F CA 1.671 59.730 58.000 0.098 0.000 1.218 277 F CB -0.090 38.878 39.000 -0.054 0.000 0.984 277 F HN -0.163 nan 8.300 nan 0.000 0.472 278 K N -0.116 120.474 120.400 0.316 0.000 2.148 278 K HA -0.158 4.166 4.320 0.006 0.000 0.204 278 K C 1.907 178.594 176.600 0.145 0.000 1.050 278 K CA 1.213 57.674 56.287 0.289 0.000 0.942 278 K CB -0.468 32.213 32.500 0.301 0.000 0.724 278 K HN 0.254 nan 8.250 nan 0.000 0.446 279 L N 0.859 122.146 121.223 0.107 0.000 2.127 279 L HA -0.145 4.199 4.340 0.006 0.000 0.211 279 L C 1.296 178.151 176.870 -0.025 0.000 1.089 279 L CA 1.633 56.511 54.840 0.064 0.000 0.757 279 L CB -0.015 42.086 42.059 0.070 0.000 0.899 279 L HN 0.130 nan 8.230 nan 0.000 0.434 280 L N -0.942 120.208 121.223 -0.122 0.000 2.728 280 L HA 0.197 4.541 4.340 0.006 0.000 0.238 280 L C 0.155 176.657 176.870 -0.614 0.000 1.143 280 L CA 0.404 55.048 54.840 -0.326 0.000 0.937 280 L CB -0.795 41.032 42.059 -0.386 0.000 1.225 280 L HN 0.385 nan 8.230 nan 0.000 0.507 281 H N -0.095 118.843 119.070 -0.219 0.000 2.716 281 H HA 0.288 4.848 4.556 0.006 0.000 0.230 281 H C 0.033 175.414 175.328 0.088 0.000 1.401 281 H CA -0.349 55.626 56.048 -0.121 0.000 1.168 281 H CB 0.816 30.392 29.762 -0.310 0.000 1.935 281 H HN 0.091 nan 8.280 nan 0.000 0.538 282 R N 0.222 120.773 120.500 0.085 0.000 2.590 282 R HA 0.184 4.528 4.340 0.006 0.000 0.274 282 R C 0.975 177.308 176.300 0.054 0.000 1.061 282 R CA 0.683 56.821 56.100 0.063 0.000 1.081 282 R CB 0.459 30.761 30.300 0.004 0.000 0.984 282 R HN 0.677 nan 8.270 nan 0.000 0.448 283 G N 2.743 111.532 108.800 -0.018 0.000 2.305 283 G HA2 -0.318 3.646 3.960 0.006 0.000 0.287 283 G HA3 -0.318 3.646 3.960 0.006 0.000 0.287 283 G C 0.448 175.342 174.900 -0.010 0.000 1.036 283 G CA 0.993 46.059 45.100 -0.058 0.000 0.887 283 G HN 0.897 nan 8.290 nan 0.000 0.505 284 Y N -1.756 118.585 120.300 0.069 0.000 2.181 284 Y HA -0.036 4.518 4.550 0.006 0.000 0.288 284 Y C 2.533 178.464 175.900 0.051 0.000 1.146 284 Y CA 1.858 60.002 58.100 0.074 0.000 1.164 284 Y CB -1.148 37.382 38.460 0.117 0.000 0.982 284 Y HN 0.155 nan 8.280 nan 0.000 0.515 285 T N 0.651 115.199 114.554 -0.011 0.000 2.708 285 T HA -0.124 4.230 4.350 0.006 0.000 0.266 285 T C 2.276 176.994 174.700 0.031 0.000 1.037 285 T CA 1.726 63.851 62.100 0.041 0.000 1.146 285 T CB -1.146 67.680 68.868 -0.071 0.000 0.865 285 T HN 0.664 nan 8.240 nan 0.000 0.435 286 G N 1.334 110.129 108.800 -0.009 0.000 2.446 286 G HA2 -0.168 3.795 3.960 0.006 0.000 0.217 286 G HA3 -0.168 3.795 3.960 0.006 0.000 0.217 286 G C 1.453 176.368 174.900 0.026 0.000 1.168 286 G CA 0.695 45.797 45.100 0.004 0.000 0.771 286 G HN 0.351 nan 8.290 nan 0.000 0.551 287 L N 0.425 121.675 121.223 0.045 0.000 2.056 287 L HA 0.090 4.434 4.340 0.006 0.000 0.207 287 L C 2.816 179.719 176.870 0.055 0.000 1.078 287 L CA 0.942 55.812 54.840 0.050 0.000 0.749 287 L CB -0.424 41.673 42.059 0.064 0.000 0.901 287 L HN 0.213 nan 8.230 nan 0.000 0.433 288 I N -0.290 120.326 120.570 0.077 0.000 2.127 288 I HA -0.347 3.827 4.170 0.006 0.000 0.241 288 I C 1.901 178.044 176.117 0.044 0.000 1.075 288 I CA 1.326 62.666 61.300 0.067 0.000 1.334 288 I CB -0.387 37.667 38.000 0.090 0.000 1.040 288 I HN 0.350 nan 8.210 nan 0.000 0.405 289 N N 0.204 118.928 118.700 0.040 0.000 2.453 289 N HA -0.079 4.664 4.740 0.006 0.000 0.183 289 N C 1.525 177.048 175.510 0.021 0.000 1.041 289 N CA 0.862 53.928 53.050 0.027 0.000 0.900 289 N CB -0.124 38.377 38.487 0.022 0.000 0.961 289 N HN 0.188 nan 8.380 nan 0.000 0.443 290 S N -0.821 114.893 115.700 0.022 0.000 2.605 290 S HA 0.258 4.732 4.470 0.006 0.000 0.217 290 S C 1.157 175.767 174.600 0.017 0.000 0.958 290 S CA 0.245 58.455 58.200 0.017 0.000 0.919 290 S CB 0.270 63.479 63.200 0.015 0.000 0.780 290 S HN 0.508 nan 8.310 nan 0.000 0.507 291 G N 2.180 110.992 108.800 0.020 0.000 2.176 291 G HA2 -0.249 3.715 3.960 0.006 0.000 0.252 291 G HA3 -0.249 3.715 3.960 0.006 0.000 0.252 291 G C -0.016 174.895 174.900 0.018 0.000 1.024 291 G CA 0.057 45.167 45.100 0.018 0.000 0.755 291 G HN 0.585 nan 8.290 nan 0.000 0.507 292 E N -0.009 120.205 120.200 0.024 0.000 2.651 292 E HA 0.472 4.826 4.350 0.006 0.000 0.213 292 E C 1.146 177.764 176.600 0.029 0.000 1.028 292 E CA 0.057 56.471 56.400 0.023 0.000 1.183 292 E CB 0.392 30.105 29.700 0.021 0.000 1.188 292 E HN 1.501 nan 8.360 nan 0.000 0.444 293 G N 2.566 111.385 108.800 0.031 0.000 2.795 293 G HA2 -0.227 3.737 3.960 0.006 0.000 0.664 293 G HA3 -0.227 3.737 3.960 0.006 0.000 0.664 293 G C -0.215 174.717 174.900 0.053 0.000 1.381 293 G CA -0.212 44.908 45.100 0.034 0.000 0.853 293 G HN 0.366 nan 8.290 nan 0.000 0.545 294 D N -1.484 118.947 120.400 0.052 0.000 2.538 294 D HA 0.168 4.812 4.640 0.006 0.000 0.231 294 D C 1.447 177.792 176.300 0.075 0.000 1.229 294 D CA -0.168 53.869 54.000 0.062 0.000 0.828 294 D CB 0.097 40.915 40.800 0.031 0.000 1.035 294 D HN 0.557 nan 8.370 nan 0.000 0.495 295 R N -0.055 120.505 120.500 0.100 0.000 2.404 295 R HA 0.415 4.759 4.340 0.006 0.000 0.237 295 R C 1.142 177.566 176.300 0.207 0.000 0.907 295 R CA 0.261 56.451 56.100 0.149 0.000 1.063 295 R CB 0.838 31.199 30.300 0.101 0.000 1.134 295 R HN 0.212 nan 8.270 nan 0.000 0.529 296 G N 1.213 110.130 108.800 0.195 0.000 2.601 296 G HA2 -0.294 3.670 3.960 0.006 0.000 0.252 296 G HA3 -0.294 3.670 3.960 0.006 0.000 0.252 296 G C -0.473 174.464 174.900 0.063 0.000 1.294 296 G CA -0.356 44.855 45.100 0.185 0.000 0.912 296 G HN 0.052 nan 8.290 nan 0.000 0.574 297 V N 0.486 120.412 119.914 0.020 0.000 2.448 297 V HA 0.674 4.798 4.120 0.006 0.000 0.295 297 V C 1.135 177.167 176.094 -0.104 0.000 1.025 297 V CA 0.575 62.850 62.300 -0.042 0.000 0.859 297 V CB 0.986 32.786 31.823 -0.039 0.000 0.988 297 V HN 1.860 nan 8.190 nan 0.000 0.431 298 A N 2.942 125.678 122.820 -0.140 0.000 2.014 298 A HA 0.171 4.495 4.320 0.006 0.000 0.210 298 A C 1.039 178.541 177.584 -0.137 0.000 1.188 298 A CA 0.152 52.077 52.037 -0.187 0.000 0.731 298 A CB -0.097 18.774 19.000 -0.216 0.000 0.858 298 A HN 0.845 nan 8.150 nan 0.000 0.464 299 E N 0.374 120.508 120.200 -0.110 0.000 2.568 299 E HA -0.025 4.329 4.350 0.006 0.000 0.262 299 E C -0.364 176.165 176.600 -0.117 0.000 0.961 299 E CA -0.311 56.031 56.400 -0.095 0.000 0.945 299 E CB 0.253 29.905 29.700 -0.079 0.000 0.924 299 E HN 0.426 nan 8.360 nan 0.000 0.467 300 C N 8.221 127.466 119.300 -0.091 0.000 2.624 300 C HA 0.222 4.686 4.460 0.006 0.000 0.397 300 C C -1.223 173.665 174.990 -0.170 0.000 1.331 300 C CA -1.350 57.609 59.018 -0.098 0.000 1.716 300 C CB -0.049 27.699 27.740 0.013 0.000 2.452 300 C HN 0.663 nan 8.230 nan 0.000 0.586 301 P HA 0.148 nan 4.420 nan 0.000 0.262 301 P C -0.362 176.710 177.300 -0.380 0.000 1.304 301 P CA 0.301 63.128 63.100 -0.455 0.000 0.859 301 P CB -0.166 31.160 31.700 -0.624 0.000 1.310 302 F N 0.702 120.749 119.950 0.162 0.000 2.332 302 F HA 0.258 4.789 4.527 0.006 0.000 0.368 302 F C 1.287 177.228 175.800 0.235 0.000 1.110 302 F CA -0.886 57.258 58.000 0.241 0.000 1.087 302 F CB 0.922 40.169 39.000 0.411 0.000 1.235 302 F HN -0.314 nan 8.300 nan 0.000 0.470 303 D N 2.242 122.833 120.400 0.318 0.000 2.158 303 D HA -0.249 4.395 4.640 0.006 0.000 0.197 303 D C 2.065 178.490 176.300 0.207 0.000 0.995 303 D CA 1.427 55.553 54.000 0.210 0.000 0.846 303 D CB -0.235 40.661 40.800 0.160 0.000 0.941 303 D HN 0.508 nan 8.370 nan 0.000 0.456 304 F N 0.637 120.645 119.950 0.096 0.000 2.095 304 F HA -0.278 4.253 4.527 0.006 0.000 0.298 304 F C 1.987 177.782 175.800 -0.009 0.000 1.104 304 F CA 1.446 59.409 58.000 -0.062 0.000 1.232 304 F CB -0.687 38.142 39.000 -0.285 0.000 0.987 304 F HN -0.018 nan 8.300 nan 0.000 0.475 305 Y N 0.497 120.817 120.300 0.033 0.000 2.263 305 Y HA -0.088 4.465 4.550 0.006 0.000 0.292 305 Y C 2.567 178.455 175.900 -0.021 0.000 1.130 305 Y CA 1.524 59.614 58.100 -0.018 0.000 1.179 305 Y CB -0.549 38.027 38.460 0.192 0.000 0.998 305 Y HN -0.042 nan 8.280 nan 0.000 0.532 306 R N -0.541 120.056 120.500 0.161 0.000 2.083 306 R HA -0.135 4.209 4.340 0.006 0.000 0.237 306 R C 2.065 178.388 176.300 0.038 0.000 1.137 306 R CA 1.944 58.095 56.100 0.085 0.000 0.951 306 R CB -1.186 29.165 30.300 0.084 0.000 0.851 306 R HN 0.235 nan 8.270 nan 0.000 0.434 307 T N 0.485 115.053 114.554 0.024 0.000 2.737 307 T HA -0.173 4.181 4.350 0.006 0.000 0.265 307 T C 1.258 175.982 174.700 0.039 0.000 1.038 307 T CA 1.179 63.293 62.100 0.024 0.000 1.144 307 T CB -0.310 68.581 68.868 0.038 0.000 0.866 307 T HN 0.401 nan 8.240 nan 0.000 0.434 308 W N 1.984 123.084 121.300 -0.334 0.000 2.338 308 W HA -0.122 4.542 4.660 0.006 0.000 0.304 308 W C 2.057 178.481 176.519 -0.158 0.000 1.212 308 W CA 0.243 57.386 57.345 -0.336 0.000 1.264 308 W CB -1.016 28.017 29.460 -0.711 0.000 1.142 308 W HN 0.026 nan 8.180 nan 0.000 0.512 309 V N 0.814 120.684 119.914 -0.075 0.000 2.307 309 V HA -0.264 3.860 4.120 0.006 0.000 0.245 309 V C 2.262 178.313 176.094 -0.072 0.000 1.045 309 V CA 1.941 64.142 62.300 -0.165 0.000 1.024 309 V CB -1.178 30.568 31.823 -0.129 0.000 0.651 309 V HN 0.203 nan 8.190 nan 0.000 0.449 310 L N -0.251 120.960 121.223 -0.020 0.000 2.131 310 L HA 0.084 4.427 4.340 0.006 0.000 0.206 310 L C 0.837 177.716 176.870 0.015 0.000 1.087 310 L CA 1.970 56.808 54.840 -0.003 0.000 0.767 310 L CB 0.095 42.159 42.059 0.009 0.000 0.917 310 L HN 0.368 nan 8.230 nan 0.000 0.441 311 D N -1.390 119.032 120.400 0.038 0.000 2.823 311 D HA 0.287 4.931 4.640 0.006 0.000 0.255 311 D C 0.953 177.307 176.300 0.091 0.000 1.257 311 D CA 0.530 54.562 54.000 0.052 0.000 0.803 311 D CB 0.866 41.693 40.800 0.044 0.000 1.384 311 D HN 0.192 nan 8.370 nan 0.000 0.541 312 A N 1.542 124.435 122.820 0.121 0.000 1.940 312 A HA -0.184 4.140 4.320 0.006 0.000 0.219 312 A C 1.841 179.510 177.584 0.142 0.000 1.176 312 A CA 1.341 53.506 52.037 0.214 0.000 0.631 312 A CB -0.170 18.967 19.000 0.228 0.000 0.814 312 A HN 0.515 nan 8.150 nan 0.000 0.446 313 E N -0.678 119.578 120.200 0.093 0.000 2.110 313 E HA -0.224 4.130 4.350 0.006 0.000 0.193 313 E C 2.071 178.706 176.600 0.059 0.000 0.988 313 E CA 1.383 57.824 56.400 0.068 0.000 0.804 313 E CB -0.100 29.631 29.700 0.052 0.000 0.745 313 E HN 0.530 nan 8.360 nan 0.000 0.458 314 K N 1.419 121.855 120.400 0.059 0.000 2.026 314 K HA -0.102 4.222 4.320 0.006 0.000 0.208 314 K C 1.887 178.523 176.600 0.059 0.000 1.048 314 K CA 1.488 57.806 56.287 0.052 0.000 0.929 314 K CB -0.454 32.075 32.500 0.050 0.000 0.713 314 K HN 0.079 nan 8.250 nan 0.000 0.439 315 A N 0.956 123.822 122.820 0.076 0.000 1.908 315 A HA -0.200 4.124 4.320 0.006 0.000 0.218 315 A C 2.281 179.896 177.584 0.053 0.000 1.181 315 A CA 1.948 54.034 52.037 0.081 0.000 0.627 315 A CB -0.663 18.374 19.000 0.061 0.000 0.818 315 A HN 0.441 nan 8.150 nan 0.000 0.445 316 R N -0.187 120.341 120.500 0.046 0.000 2.073 316 R HA -0.200 4.144 4.340 0.006 0.000 0.234 316 R C 2.242 178.553 176.300 0.018 0.000 1.134 316 R CA 1.895 58.010 56.100 0.025 0.000 0.952 316 R CB -0.346 29.976 30.300 0.038 0.000 0.850 316 R HN 0.728 nan 8.270 nan 0.000 0.433 317 E N 0.103 120.319 120.200 0.027 0.000 2.058 317 E HA -0.236 4.118 4.350 0.006 0.000 0.194 317 E C 1.505 178.113 176.600 0.014 0.000 0.997 317 E CA 1.593 58.004 56.400 0.020 0.000 0.801 317 E CB -0.048 29.666 29.700 0.024 0.000 0.746 317 E HN 0.357 nan 8.360 nan 0.000 0.450 318 N N 0.464 119.178 118.700 0.022 0.000 2.061 318 N HA -0.172 4.572 4.740 0.006 0.000 0.193 318 N C 1.813 177.320 175.510 -0.005 0.000 1.030 318 N CA 1.276 54.336 53.050 0.017 0.000 0.856 318 N CB -0.674 37.836 38.487 0.038 0.000 1.023 318 N HN 0.096 nan 8.380 nan 0.000 0.424 319 V N 1.526 121.431 119.914 -0.014 0.000 2.515 319 V HA -0.151 3.973 4.120 0.006 0.000 0.250 319 V C 1.756 177.831 176.094 -0.032 0.000 1.058 319 V CA 1.514 63.787 62.300 -0.045 0.000 1.064 319 V CB -0.275 31.503 31.823 -0.076 0.000 0.675 319 V HN 0.305 nan 8.190 nan 0.000 0.461 320 E N -0.418 119.772 120.200 -0.017 0.000 2.153 320 E HA -0.252 4.102 4.350 0.006 0.000 0.194 320 E C 2.210 178.803 176.600 -0.012 0.000 0.988 320 E CA 1.235 57.627 56.400 -0.013 0.000 0.811 320 E CB -0.115 29.582 29.700 -0.005 0.000 0.746 320 E HN 0.584 nan 8.360 nan 0.000 0.466 321 K N 0.375 120.769 120.400 -0.010 0.000 2.097 321 K HA -0.112 4.212 4.320 0.006 0.000 0.206 321 K C 1.971 178.562 176.600 -0.015 0.000 1.049 321 K CA 1.014 57.296 56.287 -0.009 0.000 0.933 321 K CB -0.017 32.480 32.500 -0.005 0.000 0.717 321 K HN 0.172 nan 8.250 nan 0.000 0.442 322 I N 0.435 120.991 120.570 -0.023 0.000 2.876 322 I HA -0.149 4.025 4.170 0.006 0.000 0.264 322 I C 2.023 178.123 176.117 -0.029 0.000 1.204 322 I CA 0.836 62.117 61.300 -0.030 0.000 1.485 322 I CB -0.108 37.864 38.000 -0.048 0.000 1.103 322 I HN 0.327 nan 8.210 nan 0.000 0.446 323 T N -0.793 113.745 114.554 -0.026 0.000 3.257 323 T HA 0.380 4.734 4.350 0.006 0.000 0.176 323 T C 0.450 175.141 174.700 -0.016 0.000 0.892 323 T CA -0.512 61.575 62.100 -0.022 0.000 1.147 323 T CB 0.276 69.129 68.868 -0.025 0.000 1.840 323 T HN 0.230 nan 8.240 nan 0.000 0.375 324 R N 0.138 120.629 120.500 -0.014 0.000 2.716 324 R HA 0.668 5.012 4.340 0.006 0.000 0.271 324 R C 0.455 176.750 176.300 -0.009 0.000 1.028 324 R CA -0.165 55.928 56.100 -0.011 0.000 0.883 324 R CB 0.980 31.274 30.300 -0.010 0.000 1.250 324 R HN 0.376 nan 8.270 nan 0.000 0.465 325 S N -0.928 114.768 115.700 -0.007 0.000 2.486 325 S HA -0.002 4.472 4.470 0.006 0.000 0.220 325 S C 0.733 175.331 174.600 -0.004 0.000 1.011 325 S CA 0.638 58.835 58.200 -0.004 0.000 0.921 325 S CB -0.111 63.088 63.200 -0.002 0.000 0.785 325 S HN 0.786 nan 8.310 nan 0.000 0.517 326 T N -0.298 114.252 114.554 -0.006 0.000 2.925 326 T HA 0.584 4.938 4.350 0.006 0.000 0.285 326 T C 1.327 176.020 174.700 -0.011 0.000 1.021 326 T CA -0.289 61.806 62.100 -0.007 0.000 1.042 326 T CB 1.651 70.515 68.868 -0.007 0.000 1.037 326 T HN 0.375 nan 8.240 nan 0.000 0.481 327 V N -0.080 119.826 119.914 -0.014 0.000 2.594 327 V HA 0.254 4.378 4.120 0.006 0.000 0.253 327 V C 1.114 177.193 176.094 -0.025 0.000 1.069 327 V CA 1.249 63.537 62.300 -0.020 0.000 1.082 327 V CB -1.562 30.247 31.823 -0.023 0.000 0.680 327 V HN 1.112 nan 8.190 nan 0.000 0.469 328 G N -0.853 107.935 108.800 -0.021 0.000 2.509 328 G HA2 0.531 4.495 3.960 0.006 0.000 0.328 328 G HA3 0.531 4.495 3.960 0.006 0.000 0.328 328 G C -0.788 174.102 174.900 -0.016 0.000 1.194 328 G CA 0.130 45.218 45.100 -0.021 0.000 0.967 328 G HN 0.379 nan 8.290 nan 0.000 0.488 329 T N -1.449 113.096 114.554 -0.015 0.000 2.848 329 T HA 0.502 4.855 4.350 0.006 0.000 0.285 329 T C 1.201 175.896 174.700 -0.008 0.000 0.995 329 T CA 0.405 62.499 62.100 -0.011 0.000 0.970 329 T CB 1.347 70.209 68.868 -0.010 0.000 0.976 329 T HN 0.876 nan 8.240 nan 0.000 0.441 330 A N 3.392 126.208 122.820 -0.007 0.000 2.121 330 A HA 0.055 4.379 4.320 0.006 0.000 0.218 330 A C 1.822 179.404 177.584 -0.004 0.000 1.154 330 A CA 1.208 53.242 52.037 -0.005 0.000 0.679 330 A CB -0.457 18.541 19.000 -0.004 0.000 0.795 330 A HN 0.948 nan 8.150 nan 0.000 0.458 331 E N -1.991 118.207 120.200 -0.003 0.000 2.358 331 E HA -0.017 4.337 4.350 0.006 0.000 0.195 331 E C 0.097 176.697 176.600 -0.000 0.000 1.010 331 E CA 0.454 56.853 56.400 -0.002 0.000 0.856 331 E CB 0.002 29.702 29.700 -0.001 0.000 0.795 331 E HN 0.449 nan 8.360 nan 0.000 0.504 332 C N 2.149 121.447 119.300 -0.002 0.000 3.432 332 C HA 0.286 4.750 4.460 0.006 0.000 0.242 332 C C -2.609 172.378 174.990 -0.005 0.000 1.152 332 C CA -1.860 57.158 59.018 -0.001 0.000 1.242 332 C CB -0.302 27.439 27.740 0.001 0.000 1.802 332 C HN 0.101 nan 8.230 nan 0.000 0.577 333 P HA 0.468 nan 4.420 nan 0.000 0.274 333 P C -0.799 176.496 177.300 -0.008 0.000 1.231 333 P CA 0.224 63.320 63.100 -0.008 0.000 0.790 333 P CB 1.147 32.844 31.700 -0.006 0.000 0.951 334 I N 0.880 121.443 120.570 -0.012 0.000 2.534 334 I HA 0.209 4.383 4.170 0.006 0.000 0.288 334 I C 0.478 176.589 176.117 -0.011 0.000 1.077 334 I CA -1.004 60.289 61.300 -0.012 0.000 1.051 334 I CB 2.263 40.251 38.000 -0.020 0.000 1.234 334 I HN 0.357 nan 8.210 nan 0.000 0.425 335 Q N 4.377 124.173 119.800 -0.008 0.000 2.269 335 Q HA 0.177 4.521 4.340 0.006 0.000 0.300 335 Q C 1.129 177.124 176.000 -0.008 0.000 1.070 335 Q CA 1.584 57.383 55.803 -0.006 0.000 0.957 335 Q CB 0.424 29.160 28.738 -0.003 0.000 1.131 335 Q HN 0.993 nan 8.270 nan 0.000 0.377 336 G N 3.940 112.736 108.800 -0.007 0.000 2.199 336 G HA2 -0.195 3.769 3.960 0.006 0.000 0.254 336 G HA3 -0.195 3.769 3.960 0.006 0.000 0.254 336 G C -0.081 174.811 174.900 -0.013 0.000 0.982 336 G CA 0.022 45.116 45.100 -0.009 0.000 0.632 336 G HN 0.577 nan 8.290 nan 0.000 0.529 337 I N 2.784 123.345 120.570 -0.016 0.000 2.354 337 I HA 0.344 4.518 4.170 0.006 0.000 0.286 337 I C -1.848 174.260 176.117 -0.015 0.000 1.007 337 I CA -2.861 58.427 61.300 -0.020 0.000 1.167 337 I CB 0.837 38.820 38.000 -0.028 0.000 1.320 337 I HN -0.056 nan 8.210 nan 0.000 0.458 338 P HA 0.285 nan 4.420 nan 0.000 0.274 338 P C -0.891 176.403 177.300 -0.010 0.000 1.231 338 P CA -0.123 62.971 63.100 -0.009 0.000 0.790 338 P CB 1.236 32.932 31.700 -0.007 0.000 0.951 339 N N -0.244 118.451 118.700 -0.008 0.000 3.387 339 N HA 0.582 5.325 4.740 0.006 0.000 0.322 339 N C -0.718 174.789 175.510 -0.005 0.000 1.588 339 N CA -0.698 52.347 53.050 -0.008 0.000 0.778 339 N CB 0.760 39.242 38.487 -0.009 0.000 1.883 339 N HN 0.460 nan 8.380 nan 0.000 0.628 340 E N 0.000 120.197 120.200 -0.005 0.000 2.725 340 E HA 0.000 4.354 4.350 0.006 0.000 0.291 340 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 340 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440