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 3h4v_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV XXADGSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRNXXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.622 174.700 -0.129 0.000 1.109 5 T CA 0.000 62.055 62.100 -0.075 0.000 1.349 5 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 6 V N 5.643 125.461 119.914 -0.160 0.000 2.432 6 V HA 0.416 4.542 4.120 0.009 0.000 0.275 6 V C -2.165 173.753 176.094 -0.293 0.000 1.043 6 V CA -1.770 60.384 62.300 -0.244 0.000 0.925 6 V CB 1.352 33.023 31.823 -0.253 0.000 0.985 6 V HN 0.240 nan 8.190 nan 0.000 0.466 7 P HA 0.172 nan 4.420 nan 0.000 0.269 7 P C -0.899 176.305 177.300 -0.159 0.000 1.215 7 P CA 0.003 62.925 63.100 -0.297 0.000 0.780 7 P CB 0.999 32.392 31.700 -0.512 0.000 0.898 8 V N 1.577 121.501 119.914 0.017 0.000 2.487 8 V HA 0.588 4.713 4.120 0.009 0.000 0.298 8 V C 0.168 176.370 176.094 0.179 0.000 1.028 8 V CA -0.765 61.537 62.300 0.004 0.000 0.860 8 V CB 1.503 33.296 31.823 -0.050 0.000 0.991 8 V HN 0.759 nan 8.190 nan 0.000 0.427 9 A N 5.008 127.904 122.820 0.128 0.000 2.288 9 A HA 0.837 5.162 4.320 0.009 0.000 0.320 9 A C -1.004 176.648 177.584 0.113 0.000 1.217 9 A CA -0.498 51.568 52.037 0.047 0.000 0.840 9 A CB 1.116 20.021 19.000 -0.157 0.000 1.179 9 A HN 0.828 nan 8.150 nan 0.000 0.504 10 L N 3.837 125.145 121.223 0.142 0.000 2.282 10 L HA 0.666 5.012 4.340 0.009 0.000 0.288 10 L C -0.931 175.990 176.870 0.085 0.000 1.033 10 L CA -0.082 54.849 54.840 0.152 0.000 0.807 10 L CB 1.484 43.657 42.059 0.191 0.000 1.209 10 L HN 0.368 nan 8.230 nan 0.000 0.423 11 V N 4.101 124.075 119.914 0.099 0.000 2.407 11 V HA 0.451 4.576 4.120 0.009 0.000 0.291 11 V C 0.270 176.440 176.094 0.128 0.000 1.018 11 V CA -0.416 61.930 62.300 0.078 0.000 0.842 11 V CB 1.551 33.417 31.823 0.071 0.000 0.996 11 V HN 0.898 nan 8.190 nan 0.000 0.426 12 T N 0.825 115.425 114.554 0.076 0.000 2.910 12 T HA 0.528 4.884 4.350 0.009 0.000 0.293 12 T C 1.036 175.878 174.700 0.236 0.000 1.015 12 T CA 0.303 62.457 62.100 0.089 0.000 1.094 12 T CB 1.368 70.124 68.868 -0.187 0.000 0.968 12 T HN 1.868 nan 8.240 nan 0.000 0.521 13 G N 1.040 110.146 108.800 0.510 0.000 2.371 13 G HA2 -0.038 3.927 3.960 0.009 0.000 0.299 13 G HA3 -0.038 3.927 3.960 0.009 0.000 0.299 13 G C 0.775 175.800 174.900 0.209 0.000 1.014 13 G CA 0.069 45.363 45.100 0.323 0.000 1.097 13 G HN 1.500 nan 8.290 nan 0.000 0.512 14 A N -0.708 122.239 122.820 0.212 0.000 2.218 14 A HA 0.613 4.938 4.320 0.009 0.000 0.209 14 A C 2.541 180.185 177.584 0.100 0.000 1.168 14 A CA 1.433 53.556 52.037 0.142 0.000 0.804 14 A CB -0.187 18.901 19.000 0.147 0.000 0.834 14 A HN 1.765 nan 8.150 nan 0.000 0.482 15 A N -0.233 122.647 122.820 0.100 0.000 1.930 15 A HA 0.060 4.385 4.320 0.009 0.000 0.217 15 A C 1.196 178.799 177.584 0.031 0.000 1.175 15 A CA 1.161 53.224 52.037 0.045 0.000 0.627 15 A CB 0.008 19.022 19.000 0.023 0.000 0.815 15 A HN 0.465 nan 8.150 nan 0.000 0.443 16 K N -2.743 117.687 120.400 0.049 0.000 2.439 16 K HA 0.567 4.892 4.320 0.009 0.000 0.260 16 K C 0.009 176.635 176.600 0.043 0.000 1.032 16 K CA -1.005 55.305 56.287 0.038 0.000 0.882 16 K CB 1.819 34.344 32.500 0.040 0.000 1.420 16 K HN 0.245 nan 8.250 nan 0.000 0.455 17 R N -0.455 120.067 120.500 0.036 0.000 3.772 17 R HA -0.308 4.037 4.340 0.009 0.000 0.480 17 R C 1.562 177.883 176.300 0.036 0.000 0.241 17 R CA 1.762 57.884 56.100 0.037 0.000 1.508 17 R CB -1.633 28.692 30.300 0.041 0.000 0.956 17 R HN 0.519 nan 8.270 nan 0.000 0.583 18 L N 0.240 121.484 121.223 0.035 0.000 2.156 18 L HA -0.022 4.323 4.340 0.009 0.000 0.208 18 L C 2.553 179.444 176.870 0.036 0.000 1.095 18 L CA 1.564 56.422 54.840 0.030 0.000 0.770 18 L CB -0.756 41.316 42.059 0.022 0.000 0.914 18 L HN 0.824 nan 8.230 nan 0.000 0.439 19 G N 0.438 109.266 108.800 0.047 0.000 2.402 19 G HA2 -0.270 3.695 3.960 0.009 0.000 0.216 19 G HA3 -0.270 3.695 3.960 0.009 0.000 0.216 19 G C 1.756 176.688 174.900 0.054 0.000 1.162 19 G CA 0.685 45.820 45.100 0.057 0.000 0.777 19 G HN 0.285 nan 8.290 nan 0.000 0.539 20 R N 0.372 120.901 120.500 0.049 0.000 2.080 20 R HA -0.105 4.240 4.340 0.009 0.000 0.236 20 R C 2.591 178.910 176.300 0.032 0.000 1.137 20 R CA 2.033 58.155 56.100 0.037 0.000 0.943 20 R CB -0.703 29.614 30.300 0.027 0.000 0.846 20 R HN 0.302 nan 8.270 nan 0.000 0.431 21 S N -0.125 115.594 115.700 0.032 0.000 2.399 21 S HA -0.083 4.393 4.470 0.009 0.000 0.231 21 S C 1.883 176.503 174.600 0.034 0.000 1.022 21 S CA 1.262 59.481 58.200 0.031 0.000 0.983 21 S CB -0.194 63.024 63.200 0.030 0.000 0.803 21 S HN 0.404 nan 8.310 nan 0.000 0.480 22 I N 1.208 121.796 120.570 0.030 0.000 2.193 22 I HA -0.088 4.088 4.170 0.009 0.000 0.240 22 I C 2.807 178.937 176.117 0.022 0.000 1.084 22 I CA 0.985 62.297 61.300 0.020 0.000 1.365 22 I CB -0.603 37.404 38.000 0.011 0.000 1.064 22 I HN 0.341 nan 8.210 nan 0.000 0.410 23 A N 0.620 123.461 122.820 0.035 0.000 1.892 23 A HA -0.275 4.050 4.320 0.009 0.000 0.218 23 A C 2.200 179.831 177.584 0.079 0.000 1.188 23 A CA 2.038 54.106 52.037 0.052 0.000 0.631 23 A CB -0.723 18.311 19.000 0.058 0.000 0.822 23 A HN 0.463 nan 8.150 nan 0.000 0.447 24 E N -1.027 119.210 120.200 0.060 0.000 2.077 24 E HA -0.118 4.237 4.350 0.009 0.000 0.193 24 E C 2.155 178.824 176.600 0.115 0.000 0.989 24 E CA 0.840 57.285 56.400 0.076 0.000 0.800 24 E CB -0.366 29.360 29.700 0.043 0.000 0.746 24 E HN 0.626 nan 8.360 nan 0.000 0.452 25 G N 0.801 109.649 108.800 0.080 0.000 2.408 25 G HA2 -0.191 3.774 3.960 0.009 0.000 0.217 25 G HA3 -0.191 3.774 3.960 0.009 0.000 0.217 25 G C 1.554 176.507 174.900 0.088 0.000 1.150 25 G CA 0.287 45.432 45.100 0.076 0.000 0.776 25 G HN 0.063 nan 8.290 nan 0.000 0.542 26 L N -0.629 120.635 121.223 0.068 0.000 2.072 26 L HA -0.049 4.297 4.340 0.009 0.000 0.205 26 L C 2.639 179.635 176.870 0.211 0.000 1.079 26 L CA 1.121 56.000 54.840 0.065 0.000 0.752 26 L CB -0.557 41.408 42.059 -0.157 0.000 0.906 26 L HN 0.266 nan 8.230 nan 0.000 0.436 27 H N 0.508 119.633 119.070 0.091 0.000 2.353 27 H HA -0.204 4.359 4.556 0.012 0.000 0.298 27 H C 2.038 177.407 175.328 0.069 0.000 1.103 27 H CA 1.708 57.804 56.048 0.081 0.000 1.293 27 H CB 0.353 30.147 29.762 0.053 0.000 1.372 27 H HN 0.356 nan 8.280 nan 0.000 0.501 28 A N 0.720 123.619 122.820 0.132 0.000 2.067 28 A HA -0.088 4.237 4.320 0.009 0.000 0.219 28 A C 2.048 179.645 177.584 0.022 0.000 1.158 28 A CA 1.142 53.220 52.037 0.068 0.000 0.661 28 A CB -0.039 19.015 19.000 0.091 0.000 0.801 28 A HN 0.366 nan 8.150 nan 0.000 0.452 29 E N -1.444 118.793 120.200 0.061 0.000 2.474 29 E HA 0.197 4.553 4.350 0.009 0.000 0.194 29 E C 1.200 177.768 176.600 -0.053 0.000 1.041 29 E CA 0.727 57.161 56.400 0.057 0.000 0.874 29 E CB 0.197 30.005 29.700 0.180 0.000 0.914 29 E HN 0.756 nan 8.360 nan 0.000 0.498 30 G N 0.508 109.238 108.800 -0.118 0.000 2.192 30 G HA2 -0.231 3.734 3.960 0.009 0.000 0.193 30 G HA3 -0.231 3.734 3.960 0.009 0.000 0.193 30 G C -0.184 174.528 174.900 -0.313 0.000 0.999 30 G CA -0.469 44.484 45.100 -0.246 0.000 0.659 30 G HN 0.166 nan 8.290 nan 0.000 0.503 31 Y N 1.434 121.614 120.300 -0.200 0.000 2.346 31 Y HA 0.535 5.088 4.550 0.005 0.000 0.330 31 Y C 1.050 176.798 175.900 -0.253 0.000 1.178 31 Y CA 0.407 58.387 58.100 -0.200 0.000 1.331 31 Y CB 1.064 39.456 38.460 -0.114 0.000 1.253 31 Y HN 0.421 nan 8.280 nan 0.000 0.529 32 A N 2.741 125.403 122.820 -0.263 0.000 2.354 32 A HA 0.618 4.944 4.320 0.009 0.000 0.269 32 A C -0.961 176.438 177.584 -0.309 0.000 1.109 32 A CA -0.539 51.189 52.037 -0.514 0.000 0.800 32 A CB 0.237 18.337 19.000 -1.500 0.000 1.045 32 A HN 0.531 nan 8.150 nan 0.000 0.489 33 V N 2.093 121.986 119.914 -0.035 0.000 2.443 33 V HA 0.215 4.340 4.120 0.009 0.000 0.293 33 V C -0.126 176.162 176.094 0.324 0.000 1.021 33 V CA -0.767 61.622 62.300 0.148 0.000 0.848 33 V CB 1.122 33.038 31.823 0.156 0.000 0.998 33 V HN 1.004 nan 8.190 nan 0.000 0.424 34 C N 7.492 127.006 119.300 0.356 0.000 2.540 34 C HA 0.507 4.973 4.460 0.009 0.000 0.377 34 C C 0.304 175.431 174.990 0.229 0.000 1.274 34 C CA -0.409 58.804 59.018 0.325 0.000 1.718 34 C CB -1.483 26.445 27.740 0.313 0.000 2.391 34 C HN 0.773 nan 8.230 nan 0.000 0.565 35 L N 8.293 129.641 121.223 0.208 0.000 2.264 35 L HA 0.361 4.706 4.340 0.009 0.000 0.287 35 L C 0.756 177.775 176.870 0.248 0.000 1.039 35 L CA -0.134 54.826 54.840 0.200 0.000 0.829 35 L CB 0.030 42.182 42.059 0.156 0.000 1.211 35 L HN 0.720 nan 8.230 nan 0.000 0.427 36 H N 4.518 123.681 119.070 0.154 0.000 2.505 36 H HA 0.418 4.979 4.556 0.008 0.000 0.351 36 H C -1.364 174.087 175.328 0.205 0.000 1.151 36 H CA -0.257 55.859 56.048 0.114 0.000 1.339 36 H CB 1.545 31.338 29.762 0.052 0.000 1.483 36 H HN 0.554 nan 8.280 nan 0.000 0.558 37 Y N 1.126 120.942 120.300 -0.806 0.000 2.670 37 Y HA 0.280 4.835 4.550 0.008 0.000 0.334 37 Y C 0.044 175.672 175.900 -0.454 0.000 1.185 37 Y CA -0.840 56.972 58.100 -0.479 0.000 1.053 37 Y CB 1.120 39.485 38.460 -0.159 0.000 1.298 37 Y HN 0.742 nan 8.280 nan 0.000 0.459 38 H N 0.099 119.103 119.070 -0.110 0.000 2.027 38 H HA 0.448 5.009 4.556 0.009 0.000 0.209 38 H C 0.691 176.096 175.328 0.128 0.000 0.903 38 H CA -0.020 55.982 56.048 -0.077 0.000 1.078 38 H CB 0.787 30.578 29.762 0.049 0.000 1.248 38 H HN 0.711 nan 8.280 nan 0.000 0.432 39 R N 0.351 120.847 120.500 -0.007 0.000 2.404 39 R HA 0.238 4.583 4.340 0.009 0.000 0.237 39 R C 0.094 176.413 176.300 0.032 0.000 0.907 39 R CA 0.143 56.183 56.100 -0.100 0.000 1.063 39 R CB 1.084 31.250 30.300 -0.222 0.000 1.134 39 R HN 0.005 nan 8.270 nan 0.000 0.529 40 S N 1.376 117.138 115.700 0.104 0.000 2.979 40 S HA 0.255 4.731 4.470 0.009 0.000 0.210 40 S C 1.013 175.451 174.600 -0.270 0.000 1.364 40 S CA -0.218 57.966 58.200 -0.026 0.000 1.208 40 S CB 1.063 64.266 63.200 0.006 0.000 1.167 40 S HN 0.303 nan 8.310 nan 0.000 0.519 41 A N 2.278 124.893 122.820 -0.342 0.000 1.873 41 A HA -0.091 4.234 4.320 0.009 0.000 0.218 41 A C 2.341 179.641 177.584 -0.472 0.000 1.193 41 A CA 1.948 53.557 52.037 -0.713 0.000 0.629 41 A CB -1.084 17.758 19.000 -0.264 0.000 0.826 41 A HN 0.694 nan 8.150 nan 0.000 0.447 42 A N -0.339 122.334 122.820 -0.246 0.000 1.851 42 A HA -0.176 4.149 4.320 0.009 0.000 0.216 42 A C 1.873 179.363 177.584 -0.156 0.000 1.195 42 A CA 2.088 54.027 52.037 -0.163 0.000 0.622 42 A CB -0.697 18.244 19.000 -0.099 0.000 0.831 42 A HN 0.517 nan 8.150 nan 0.000 0.444 43 E N 0.176 120.292 120.200 -0.140 0.000 2.118 43 E HA -0.075 4.281 4.350 0.009 0.000 0.195 43 E C 2.176 178.701 176.600 -0.125 0.000 0.992 43 E CA 1.445 57.783 56.400 -0.104 0.000 0.804 43 E CB -0.490 29.172 29.700 -0.064 0.000 0.741 43 E HN 0.603 nan 8.360 nan 0.000 0.458 44 A N 1.303 123.994 122.820 -0.216 0.000 1.855 44 A HA -0.196 4.129 4.320 0.009 0.000 0.215 44 A C 1.859 179.350 177.584 -0.156 0.000 1.191 44 A CA 1.535 53.453 52.037 -0.198 0.000 0.613 44 A CB -0.562 18.224 19.000 -0.355 0.000 0.829 44 A HN 0.157 nan 8.150 nan 0.000 0.442 45 N N 0.785 119.357 118.700 -0.213 0.000 2.094 45 N HA -0.182 4.564 4.740 0.009 0.000 0.191 45 N C 1.827 177.290 175.510 -0.080 0.000 1.023 45 N CA 1.730 54.705 53.050 -0.125 0.000 0.857 45 N CB -0.613 37.793 38.487 -0.134 0.000 1.013 45 N HN 0.503 nan 8.380 nan 0.000 0.426 46 A N 0.982 123.752 122.820 -0.083 0.000 1.898 46 A HA -0.049 4.276 4.320 0.009 0.000 0.216 46 A C 2.262 179.816 177.584 -0.049 0.000 1.181 46 A CA 0.901 52.903 52.037 -0.058 0.000 0.620 46 A CB -0.641 18.325 19.000 -0.056 0.000 0.819 46 A HN 0.247 nan 8.150 nan 0.000 0.442 47 L N -0.236 120.956 121.223 -0.052 0.000 2.046 47 L HA -0.086 4.259 4.340 0.009 0.000 0.208 47 L C 2.474 179.315 176.870 -0.049 0.000 1.077 47 L CA 2.642 57.454 54.840 -0.045 0.000 0.747 47 L CB -0.909 41.131 42.059 -0.032 0.000 0.896 47 L HN 0.312 nan 8.230 nan 0.000 0.432 48 S N -0.528 115.152 115.700 -0.033 0.000 2.365 48 S HA -0.262 4.213 4.470 0.009 0.000 0.225 48 S C 2.176 176.765 174.600 -0.018 0.000 1.039 48 S CA 1.538 59.731 58.200 -0.013 0.000 1.033 48 S CB -0.629 62.572 63.200 0.002 0.000 0.887 48 S HN 0.724 nan 8.310 nan 0.000 0.447 49 A N 0.202 123.008 122.820 -0.023 0.000 1.908 49 A HA -0.088 4.237 4.320 0.009 0.000 0.218 49 A C 2.384 179.956 177.584 -0.021 0.000 1.181 49 A CA 2.338 54.366 52.037 -0.015 0.000 0.627 49 A CB -1.519 17.470 19.000 -0.019 0.000 0.818 49 A HN 0.599 nan 8.150 nan 0.000 0.445 50 T N 0.408 114.938 114.554 -0.040 0.000 2.777 50 T HA -0.055 4.301 4.350 0.009 0.000 0.266 50 T C 1.808 176.462 174.700 -0.078 0.000 1.040 50 T CA 1.447 63.519 62.100 -0.047 0.000 1.141 50 T CB -0.338 68.498 68.868 -0.054 0.000 0.868 50 T HN 0.381 nan 8.240 nan 0.000 0.444 51 L N 1.013 122.146 121.223 -0.150 0.000 2.056 51 L HA -0.059 4.286 4.340 0.009 0.000 0.207 51 L C 2.614 179.445 176.870 -0.063 0.000 1.078 51 L CA 0.942 55.585 54.840 -0.329 0.000 0.749 51 L CB -0.637 41.103 42.059 -0.532 0.000 0.901 51 L HN 0.222 nan 8.230 nan 0.000 0.433 52 N N 0.560 119.268 118.700 0.014 0.000 2.166 52 N HA -0.152 4.593 4.740 0.009 0.000 0.186 52 N C 1.904 177.459 175.510 0.075 0.000 1.019 52 N CA 1.543 54.645 53.050 0.086 0.000 0.856 52 N CB -0.156 38.379 38.487 0.080 0.000 0.993 52 N HN 0.303 nan 8.380 nan 0.000 0.426 53 A N 1.884 124.728 122.820 0.041 0.000 1.908 53 A HA -0.131 4.194 4.320 0.009 0.000 0.218 53 A C 2.244 179.861 177.584 0.055 0.000 1.181 53 A CA 1.172 53.233 52.037 0.040 0.000 0.627 53 A CB -0.382 18.630 19.000 0.020 0.000 0.818 53 A HN 0.276 nan 8.150 nan 0.000 0.445 54 R N -1.573 118.968 120.500 0.068 0.000 2.092 54 R HA 0.042 4.388 4.340 0.009 0.000 0.231 54 R C 0.885 177.265 176.300 0.133 0.000 1.119 54 R CA 1.161 57.324 56.100 0.104 0.000 0.970 54 R CB -0.018 30.370 30.300 0.147 0.000 0.864 54 R HN 0.392 nan 8.270 nan 0.000 0.440 55 R N 0.672 121.274 120.500 0.170 0.000 2.605 55 R HA 0.248 4.593 4.340 0.009 0.000 0.291 55 R C -2.867 173.527 176.300 0.155 0.000 1.226 55 R CA -1.932 54.256 56.100 0.147 0.000 0.981 55 R CB 1.723 32.104 30.300 0.135 0.000 1.215 55 R HN -0.168 nan 8.270 nan 0.000 0.428 56 P HA -0.047 nan 4.420 nan 0.000 0.263 56 P C -0.486 176.924 177.300 0.183 0.000 1.175 56 P CA 0.576 63.752 63.100 0.128 0.000 0.761 56 P CB 0.452 32.209 31.700 0.095 0.000 0.794 57 N N 1.340 120.174 118.700 0.224 0.000 2.708 57 N HA -0.203 4.542 4.740 0.009 0.000 0.249 57 N C 0.047 175.880 175.510 0.538 0.000 1.097 57 N CA 1.252 54.519 53.050 0.362 0.000 0.710 57 N CB -1.580 37.118 38.487 0.352 0.000 1.032 57 N HN 0.331 nan 8.380 nan 0.000 0.551 58 S N -2.072 113.865 115.700 0.395 0.000 2.582 58 S HA 0.699 5.175 4.470 0.009 0.000 0.234 58 S C 0.294 175.138 174.600 0.407 0.000 0.961 58 S CA 0.196 58.598 58.200 0.337 0.000 0.953 58 S CB 0.573 63.940 63.200 0.277 0.000 0.800 58 S HN 0.841 nan 8.310 nan 0.000 0.471 59 A N 1.204 124.336 122.820 0.520 0.000 2.594 59 A HA 0.715 5.041 4.320 0.009 0.000 0.296 59 A C -0.973 176.759 177.584 0.246 0.000 1.056 59 A CA -0.998 51.287 52.037 0.413 0.000 0.693 59 A CB 0.746 19.857 19.000 0.184 0.000 1.278 59 A HN 0.943 nan 8.150 nan 0.000 0.408 60 I N -1.219 119.455 120.570 0.173 0.000 3.074 60 I HA 0.936 5.111 4.170 0.009 0.000 0.310 60 I C -0.295 175.858 176.117 0.059 0.000 1.153 60 I CA -0.719 60.554 61.300 -0.046 0.000 0.993 60 I CB 2.550 40.319 38.000 -0.385 0.000 1.237 60 I HN 0.723 nan 8.210 nan 0.000 0.443 61 T N 1.025 115.614 114.554 0.059 0.000 2.856 61 T HA 0.837 5.193 4.350 0.009 0.000 0.283 61 T C -0.673 174.126 174.700 0.165 0.000 1.008 61 T CA -0.700 61.503 62.100 0.172 0.000 0.997 61 T CB 1.821 70.802 68.868 0.188 0.000 0.992 61 T HN 0.574 nan 8.240 nan 0.000 0.454 62 V N 2.252 122.253 119.914 0.144 0.000 2.808 62 V HA 0.493 4.619 4.120 0.009 0.000 0.308 62 V C -0.541 175.361 176.094 -0.321 0.000 1.099 62 V CA -0.971 61.324 62.300 -0.009 0.000 0.920 62 V CB 1.952 33.791 31.823 0.026 0.000 1.014 62 V HN 1.048 nan 8.190 nan 0.000 0.425 63 Q N 2.234 121.742 119.800 -0.487 0.000 2.241 63 Q HA 0.797 5.143 4.340 0.009 0.000 0.254 63 Q C -0.708 175.105 176.000 -0.311 0.000 0.917 63 Q CA -0.450 54.849 55.803 -0.839 0.000 0.919 63 Q CB 1.843 30.133 28.738 -0.747 0.000 1.237 63 Q HN 1.039 nan 8.270 nan 0.000 0.434 64 A N 3.466 126.156 122.820 -0.218 0.000 2.513 64 A HA 0.249 4.575 4.320 0.009 0.000 0.296 64 A C -1.596 176.001 177.584 0.023 0.000 1.052 64 A CA -0.793 51.258 52.037 0.023 0.000 0.714 64 A CB 1.549 20.634 19.000 0.142 0.000 1.279 64 A HN 0.770 nan 8.150 nan 0.000 0.397 65 D N 2.134 122.454 120.400 -0.133 0.000 2.358 65 D HA 0.286 4.931 4.640 0.009 0.000 0.258 65 D C 0.416 176.617 176.300 -0.165 0.000 1.223 65 D CA 0.181 53.917 54.000 -0.439 0.000 0.886 65 D CB 0.551 41.193 40.800 -0.263 0.000 1.120 65 D HN 0.416 nan 8.370 nan 0.000 0.482 66 L N 2.623 123.765 121.223 -0.136 0.000 2.700 66 L HA 0.109 4.454 4.340 0.009 0.000 0.234 66 L C 1.128 178.015 176.870 0.027 0.000 1.156 66 L CA -0.271 54.560 54.840 -0.016 0.000 0.946 66 L CB 0.029 42.080 42.059 -0.013 0.000 1.216 66 L HN 0.268 nan 8.230 nan 0.000 0.493 67 S N 0.589 116.290 115.700 0.002 0.000 2.568 67 S HA -0.038 4.437 4.470 0.009 0.000 0.282 67 S C 0.672 175.328 174.600 0.093 0.000 1.338 67 S CA -0.381 57.858 58.200 0.065 0.000 1.045 67 S CB 0.492 63.731 63.200 0.066 0.000 0.873 67 S HN 0.336 nan 8.310 nan 0.000 0.516 68 N N 2.967 121.743 118.700 0.127 0.000 3.103 68 N HA 0.188 4.933 4.740 0.009 0.000 0.305 68 N C -0.608 174.971 175.510 0.115 0.000 1.232 68 N CA -0.163 52.973 53.050 0.144 0.000 1.190 68 N CB -0.761 37.817 38.487 0.152 0.000 1.461 68 N HN 0.525 nan 8.380 nan 0.000 0.538 69 V N -1.372 118.599 119.914 0.094 0.000 2.962 69 V HA 0.898 5.023 4.120 0.009 0.000 0.313 69 V C 0.126 176.256 176.094 0.060 0.000 1.099 69 V CA -1.557 60.788 62.300 0.074 0.000 0.971 69 V CB 1.159 33.022 31.823 0.067 0.000 1.028 69 V HN 0.260 nan 8.190 nan 0.000 0.430 70 A N 2.425 125.275 122.820 0.050 0.000 2.388 70 A HA 0.788 5.113 4.320 0.009 0.000 0.257 70 A C 0.782 178.384 177.584 0.031 0.000 1.095 70 A CA 0.477 52.536 52.037 0.036 0.000 0.791 70 A CB 0.508 19.526 19.000 0.031 0.000 1.029 70 A HN 1.634 nan 8.150 nan 0.000 0.489 71 T N -0.612 113.955 114.554 0.022 0.000 2.206 71 T HA 0.579 4.935 4.350 0.009 0.000 0.168 71 T C 0.680 175.390 174.700 0.017 0.000 0.753 71 T CA 0.445 62.559 62.100 0.023 0.000 1.041 71 T CB -0.303 68.579 68.868 0.023 0.000 2.919 71 T HN 1.469 nan 8.240 nan 0.000 0.392 72 A N 3.870 126.697 122.820 0.011 0.000 2.527 72 A HA 0.653 4.978 4.320 0.009 0.000 0.313 72 A C -2.554 175.034 177.584 0.006 0.000 1.410 72 A CA -1.298 50.746 52.037 0.011 0.000 1.060 72 A CB -0.892 18.113 19.000 0.010 0.000 1.137 72 A HN 0.481 nan 8.150 nan 0.000 0.542 73 P HA 0.268 nan 4.420 nan 0.000 0.272 73 P C 0.423 177.726 177.300 0.004 0.000 1.230 73 P CA -0.491 62.612 63.100 0.005 0.000 0.788 73 P CB 0.514 32.219 31.700 0.008 0.000 0.949 78 D N 0.026 120.430 120.400 0.008 0.000 2.636 78 D HA 0.760 5.405 4.640 0.009 0.000 0.236 78 D C 0.709 177.012 176.300 0.006 0.000 1.176 78 D CA 0.282 54.286 54.000 0.007 0.000 1.081 78 D CB 0.760 41.565 40.800 0.008 0.000 1.213 78 D HN 1.397 nan 8.370 nan 0.000 0.633 79 G N -1.998 106.805 108.800 0.005 0.000 4.417 79 G HA2 0.443 4.409 3.960 0.009 0.000 0.221 79 G HA3 0.443 4.409 3.960 0.009 0.000 0.221 79 G C -0.044 174.858 174.900 0.004 0.000 1.003 79 G CA 0.575 45.677 45.100 0.004 0.000 0.832 79 G HN 1.073 nan 8.290 nan 0.000 0.356 80 S N -1.169 114.534 115.700 0.005 0.000 3.675 80 S HA 0.685 5.161 4.470 0.009 0.000 0.283 80 S C -0.375 174.229 174.600 0.005 0.000 1.163 80 S CA 0.363 58.566 58.200 0.004 0.000 1.517 80 S CB 0.413 63.615 63.200 0.003 0.000 1.619 80 S HN 1.568 nan 8.310 nan 0.000 0.352 81 A N 2.125 124.948 122.820 0.005 0.000 2.316 81 A HA 0.830 5.155 4.320 0.009 0.000 0.284 81 A C -2.872 174.716 177.584 0.006 0.000 1.115 81 A CA -1.660 50.380 52.037 0.006 0.000 0.812 81 A CB -0.517 18.486 19.000 0.005 0.000 1.064 81 A HN 0.530 nan 8.150 nan 0.000 0.489 82 P HA 0.327 nan 4.420 nan 0.000 0.279 82 P C -0.802 176.501 177.300 0.006 0.000 1.239 82 P CA -0.281 62.824 63.100 0.010 0.000 0.789 82 P CB 0.922 32.631 31.700 0.015 0.000 0.933 83 V N 2.830 122.745 119.914 0.002 0.000 2.461 83 V HA 0.198 4.323 4.120 0.009 0.000 0.275 83 V C 0.985 177.076 176.094 -0.005 0.000 1.047 83 V CA -0.308 61.987 62.300 -0.009 0.000 0.955 83 V CB 0.507 32.319 31.823 -0.017 0.000 0.988 83 V HN 0.702 nan 8.190 nan 0.000 0.471 84 T N 2.821 117.368 114.554 -0.010 0.000 2.918 84 T HA 0.187 4.542 4.350 0.009 0.000 0.302 84 T C 1.080 175.763 174.700 -0.027 0.000 1.045 84 T CA -0.393 61.704 62.100 -0.005 0.000 1.114 84 T CB 0.936 69.806 68.868 0.003 0.000 0.965 84 T HN 0.415 nan 8.240 nan 0.000 0.540 85 L N 2.349 123.581 121.223 0.015 0.000 2.013 85 L HA -0.003 4.342 4.340 0.009 0.000 0.212 85 L C 2.061 178.893 176.870 -0.064 0.000 1.073 85 L CA 1.943 56.811 54.840 0.046 0.000 0.753 85 L CB -1.552 40.623 42.059 0.193 0.000 0.890 85 L HN 0.836 nan 8.230 nan 0.000 0.432 86 F N 0.281 119.946 119.950 -0.476 0.000 2.091 86 F HA -0.252 4.280 4.527 0.009 0.000 0.299 86 F C 2.304 177.899 175.800 -0.342 0.000 1.103 86 F CA 2.324 59.831 58.000 -0.823 0.000 1.228 86 F CB -1.110 37.115 39.000 -1.292 0.000 0.984 86 F HN 0.140 nan 8.300 nan 0.000 0.477 87 T N 1.435 115.692 114.554 -0.495 0.000 2.635 87 T HA -0.243 4.113 4.350 0.009 0.000 0.267 87 T C 2.052 176.565 174.700 -0.312 0.000 1.040 87 T CA 2.075 63.922 62.100 -0.421 0.000 1.156 87 T CB -0.339 68.419 68.868 -0.183 0.000 0.863 87 T HN 0.303 nan 8.240 nan 0.000 0.430 88 R N 0.172 120.560 120.500 -0.187 0.000 2.103 88 R HA -0.096 4.249 4.340 0.009 0.000 0.242 88 R C 2.803 179.032 176.300 -0.117 0.000 1.142 88 R CA 1.555 57.588 56.100 -0.111 0.000 0.960 88 R CB -1.064 29.205 30.300 -0.052 0.000 0.858 88 R HN 0.407 nan 8.270 nan 0.000 0.439 89 C N 0.244 119.458 119.300 -0.144 0.000 2.429 89 C HA -0.066 4.399 4.460 0.009 0.000 0.277 89 C C 3.015 177.911 174.990 -0.157 0.000 1.262 89 C CA 0.766 59.724 59.018 -0.100 0.000 1.733 89 C CB -1.016 26.731 27.740 0.011 0.000 2.010 89 C HN 0.605 nan 8.230 nan 0.000 0.483 90 A N 0.573 123.177 122.820 -0.360 0.000 1.933 90 A HA -0.202 4.123 4.320 0.009 0.000 0.218 90 A C 1.981 179.472 177.584 -0.156 0.000 1.175 90 A CA 1.655 53.497 52.037 -0.326 0.000 0.628 90 A CB -0.564 18.084 19.000 -0.587 0.000 0.814 90 A HN 0.729 nan 8.150 nan 0.000 0.444 91 E N -0.174 119.940 120.200 -0.144 0.000 2.204 91 E HA -0.094 4.261 4.350 0.009 0.000 0.194 91 E C 1.857 178.453 176.600 -0.006 0.000 0.989 91 E CA 0.638 56.999 56.400 -0.065 0.000 0.824 91 E CB -0.231 29.429 29.700 -0.066 0.000 0.756 91 E HN 0.609 nan 8.360 nan 0.000 0.477 92 L N 0.403 121.627 121.223 0.002 0.000 1.994 92 L HA -0.178 4.167 4.340 0.009 0.000 0.208 92 L C 2.441 179.377 176.870 0.111 0.000 1.071 92 L CA 1.003 55.877 54.840 0.056 0.000 0.745 92 L CB -0.380 41.706 42.059 0.044 0.000 0.892 92 L HN 0.086 nan 8.230 nan 0.000 0.431 93 V N -0.074 119.912 119.914 0.119 0.000 2.358 93 V HA -0.244 3.881 4.120 0.009 0.000 0.246 93 V C 2.748 179.001 176.094 0.265 0.000 1.047 93 V CA 1.575 64.005 62.300 0.218 0.000 1.035 93 V CB -0.865 31.083 31.823 0.209 0.000 0.658 93 V HN 0.472 nan 8.190 nan 0.000 0.452 94 A N 0.414 123.318 122.820 0.140 0.000 1.892 94 A HA -0.260 4.066 4.320 0.009 0.000 0.218 94 A C 2.488 180.175 177.584 0.171 0.000 1.188 94 A CA 2.544 54.660 52.037 0.131 0.000 0.631 94 A CB -1.037 17.978 19.000 0.026 0.000 0.822 94 A HN 0.627 nan 8.150 nan 0.000 0.447 95 A N -0.993 121.898 122.820 0.119 0.000 1.940 95 A HA -0.293 4.032 4.320 0.009 0.000 0.221 95 A C 2.343 180.005 177.584 0.129 0.000 1.190 95 A CA 2.064 54.157 52.037 0.094 0.000 0.647 95 A CB -1.493 17.544 19.000 0.063 0.000 0.821 95 A HN 0.672 nan 8.150 nan 0.000 0.457 96 C N -2.719 116.702 119.300 0.203 0.000 2.429 96 C HA -0.071 4.395 4.460 0.009 0.000 0.277 96 C C 2.508 177.605 174.990 0.178 0.000 1.262 96 C CA 0.956 60.119 59.018 0.242 0.000 1.733 96 C CB -1.618 26.260 27.740 0.229 0.000 2.010 96 C HN 0.705 nan 8.230 nan 0.000 0.483 97 Y N 0.983 121.366 120.300 0.139 0.000 2.220 97 Y HA -0.137 4.420 4.550 0.011 0.000 0.291 97 Y C 2.799 178.744 175.900 0.075 0.000 1.129 97 Y CA 1.853 60.016 58.100 0.106 0.000 1.161 97 Y CB -0.971 37.523 38.460 0.056 0.000 0.997 97 Y HN 0.244 nan 8.280 nan 0.000 0.522 98 T N -1.543 113.129 114.554 0.195 0.000 2.720 98 T HA -0.263 4.092 4.350 0.009 0.000 0.268 98 T C 1.523 176.233 174.700 0.016 0.000 1.037 98 T CA 2.146 64.300 62.100 0.089 0.000 1.144 98 T CB -0.407 68.499 68.868 0.065 0.000 0.864 98 T HN 0.459 nan 8.240 nan 0.000 0.444 99 H N -1.457 117.547 119.070 -0.110 0.000 2.431 99 H HA 0.081 4.642 4.556 0.008 0.000 0.295 99 H C 1.169 176.311 175.328 -0.309 0.000 1.038 99 H CA 1.017 56.870 56.048 -0.325 0.000 1.360 99 H CB 0.239 29.612 29.762 -0.649 0.000 1.433 99 H HN 0.304 nan 8.280 nan 0.000 0.536 100 W N -0.517 120.821 121.300 0.063 0.000 2.714 100 W HA 0.384 5.054 4.660 0.017 0.000 0.353 100 W C 1.021 177.507 176.519 -0.056 0.000 0.999 100 W CA 0.645 57.989 57.345 -0.002 0.000 1.629 100 W CB 0.221 29.712 29.460 0.052 0.000 1.106 100 W HN 0.450 nan 8.180 nan 0.000 0.545 101 G N 2.611 111.492 108.800 0.134 0.000 2.166 101 G HA2 -0.314 3.651 3.960 0.009 0.000 0.260 101 G HA3 -0.314 3.651 3.960 0.009 0.000 0.260 101 G C 0.328 175.172 174.900 -0.093 0.000 0.986 101 G CA 0.998 46.145 45.100 0.077 0.000 0.683 101 G HN 0.365 nan 8.290 nan 0.000 0.527 102 R N -2.588 117.701 120.500 -0.351 0.000 2.741 102 R HA 0.689 5.035 4.340 0.009 0.000 0.274 102 R C -1.610 174.246 176.300 -0.741 0.000 1.029 102 R CA -0.437 55.237 56.100 -0.710 0.000 0.880 102 R CB 0.889 31.053 30.300 -0.226 0.000 1.264 102 R HN 0.723 nan 8.270 nan 0.000 0.465 103 C N 1.312 120.279 119.300 -0.555 0.000 2.789 103 C HA 0.376 4.842 4.460 0.009 0.000 0.367 103 C C -0.590 174.490 174.990 0.149 0.000 1.062 103 C CA -0.324 58.633 59.018 -0.102 0.000 1.297 103 C CB 0.632 28.372 27.740 -0.001 0.000 1.794 103 C HN 1.016 nan 8.230 nan 0.000 0.474 104 D N 2.104 122.674 120.400 0.283 0.000 2.380 104 D HA 0.227 4.873 4.640 0.009 0.000 0.212 104 D C 0.030 176.699 176.300 0.615 0.000 1.021 104 D CA 0.584 54.811 54.000 0.379 0.000 0.884 104 D CB 0.602 41.477 40.800 0.125 0.000 1.001 104 D HN 0.356 nan 8.370 nan 0.000 0.506 105 V N 1.377 121.565 119.914 0.457 0.000 2.638 105 V HA 0.457 4.583 4.120 0.009 0.000 0.306 105 V C -1.430 174.738 176.094 0.123 0.000 1.052 105 V CA -0.967 61.443 62.300 0.183 0.000 0.885 105 V CB 2.523 34.290 31.823 -0.093 0.000 0.999 105 V HN -0.031 nan 8.190 nan 0.000 0.424 106 L N 6.234 127.363 121.223 -0.156 0.000 2.381 106 L HA 0.786 5.131 4.340 0.009 0.000 0.274 106 L C -0.966 175.803 176.870 -0.168 0.000 0.988 106 L CA -0.142 54.585 54.840 -0.187 0.000 0.824 106 L CB 2.019 43.821 42.059 -0.429 0.000 1.263 106 L HN 0.417 nan 8.230 nan 0.000 0.410 107 V N 4.909 124.768 119.914 -0.090 0.000 2.378 107 V HA 0.473 4.598 4.120 0.009 0.000 0.288 107 V C -0.235 175.828 176.094 -0.051 0.000 1.016 107 V CA -0.675 61.582 62.300 -0.072 0.000 0.840 107 V CB 1.291 33.084 31.823 -0.051 0.000 0.994 107 V HN 0.715 nan 8.190 nan 0.000 0.431 108 N N 3.921 122.585 118.700 -0.059 0.000 2.719 108 N HA 0.153 4.898 4.740 0.009 0.000 0.243 108 N C 0.658 176.157 175.510 -0.019 0.000 1.104 108 N CA 0.109 53.133 53.050 -0.045 0.000 0.981 108 N CB 0.927 39.383 38.487 -0.051 0.000 1.290 108 N HN 0.818 nan 8.380 nan 0.000 0.513 109 N N 1.122 119.823 118.700 0.002 0.000 2.516 109 N HA 0.088 4.833 4.740 0.009 0.000 0.197 109 N C 0.265 175.808 175.510 0.056 0.000 1.064 109 N CA -0.173 52.894 53.050 0.028 0.000 0.866 109 N CB 0.291 38.800 38.487 0.038 0.000 1.255 109 N HN 0.341 nan 8.380 nan 0.000 0.447 110 A N 0.317 123.180 122.820 0.071 0.000 2.561 110 A HA 0.407 4.733 4.320 0.009 0.000 0.234 110 A C 0.041 177.688 177.584 0.104 0.000 1.055 110 A CA 0.613 52.721 52.037 0.118 0.000 0.756 110 A CB -0.123 18.958 19.000 0.134 0.000 0.986 110 A HN 0.369 nan 8.150 nan 0.000 0.505 111 S N 1.070 116.854 115.700 0.141 0.000 2.581 111 S HA 0.467 4.943 4.470 0.009 0.000 0.306 111 S C -0.471 174.248 174.600 0.198 0.000 1.080 111 S CA -0.049 58.242 58.200 0.152 0.000 0.925 111 S CB 0.201 63.490 63.200 0.149 0.000 1.128 111 S HN 1.877 nan 8.310 nan 0.000 0.451 112 S N 3.321 119.132 115.700 0.186 0.000 2.632 112 S HA 0.852 5.327 4.470 0.009 0.000 0.271 112 S C -0.657 174.041 174.600 0.162 0.000 1.260 112 S CA -0.607 57.704 58.200 0.185 0.000 1.010 112 S CB 1.057 64.375 63.200 0.196 0.000 0.965 112 S HN 1.372 nan 8.310 nan 0.000 0.534 113 F N 2.618 122.497 119.950 -0.118 0.000 3.240 113 F HA 0.502 5.036 4.527 0.011 0.000 0.370 113 F C -1.936 173.840 175.800 -0.040 0.000 1.271 113 F CA -0.621 57.273 58.000 -0.176 0.000 1.224 113 F CB 0.494 39.379 39.000 -0.193 0.000 1.624 113 F HN 0.822 nan 8.300 nan 0.000 0.658 114 Y N 3.084 123.152 120.300 -0.387 0.000 2.662 114 Y HA 0.730 5.285 4.550 0.009 0.000 0.334 114 Y C -3.315 172.135 175.900 -0.749 0.000 1.185 114 Y CA -3.211 54.591 58.100 -0.497 0.000 1.074 114 Y CB 0.377 38.700 38.460 -0.228 0.000 1.330 114 Y HN 0.203 nan 8.280 nan 0.000 0.458 115 P HA 0.202 nan 4.420 nan 0.000 0.268 115 P C -0.279 176.829 177.300 -0.319 0.000 1.204 115 P CA 0.026 62.598 63.100 -0.880 0.000 0.768 115 P CB 0.672 31.997 31.700 -0.626 0.000 0.842 116 T N 0.492 114.891 114.554 -0.258 0.000 3.331 116 T HA 0.437 4.792 4.350 0.009 0.000 0.381 116 T C -2.655 172.003 174.700 -0.070 0.000 1.656 116 T CA -2.418 59.624 62.100 -0.096 0.000 1.453 116 T CB -0.268 68.570 68.868 -0.051 0.000 1.066 116 T HN 0.081 nan 8.240 nan 0.000 0.655 117 P HA 0.252 nan 4.420 nan 0.000 0.268 117 P C 0.849 178.142 177.300 -0.013 0.000 1.205 117 P CA -0.590 62.487 63.100 -0.039 0.000 0.771 117 P CB 0.933 32.609 31.700 -0.040 0.000 0.858 118 L N 1.140 122.363 121.223 0.001 0.000 2.179 118 L HA 0.047 4.392 4.340 0.009 0.000 0.208 118 L C 0.880 177.753 176.870 0.006 0.000 1.096 118 L CA 1.067 55.912 54.840 0.009 0.000 0.779 118 L CB -0.107 41.961 42.059 0.015 0.000 0.922 118 L HN 0.318 nan 8.230 nan 0.000 0.443 119 L N -1.457 119.769 121.223 0.004 0.000 2.341 119 L HA 0.390 4.735 4.340 0.009 0.000 0.267 119 L C 0.170 177.041 176.870 0.001 0.000 1.009 119 L CA -0.681 54.162 54.840 0.004 0.000 0.819 119 L CB 2.486 44.550 42.059 0.007 0.000 1.323 119 L HN -0.063 nan 8.230 nan 0.000 0.425 120 R N 0.657 121.158 120.500 0.001 0.000 2.527 120 R HA 0.226 4.572 4.340 0.009 0.000 0.236 120 R C -0.018 176.282 176.300 -0.000 0.000 1.257 120 R CA -0.130 55.970 56.100 -0.001 0.000 1.088 120 R CB 0.465 30.765 30.300 0.000 0.000 1.396 120 R HN 0.893 nan 8.270 nan 0.000 0.571 132 D N 0.323 120.720 120.400 -0.005 0.000 2.417 132 D HA 0.055 4.700 4.640 0.009 0.000 0.240 132 D C 1.855 178.158 176.300 0.005 0.000 1.062 132 D CA 0.631 54.630 54.000 -0.002 0.000 0.959 132 D CB 0.271 41.069 40.800 -0.003 0.000 0.877 132 D HN 0.485 nan 8.370 nan 0.000 0.528 133 R N -1.256 119.249 120.500 0.008 0.000 2.495 133 R HA 0.091 4.436 4.340 0.009 0.000 0.299 133 R C 1.269 177.581 176.300 0.020 0.000 0.902 133 R CA -0.184 55.925 56.100 0.015 0.000 1.103 133 R CB 0.784 31.093 30.300 0.015 0.000 1.750 133 R HN 0.008 nan 8.270 nan 0.000 0.480 134 E N 1.325 121.535 120.200 0.017 0.000 2.011 134 E HA -0.033 4.323 4.350 0.009 0.000 0.191 134 E C 1.775 178.390 176.600 0.026 0.000 0.980 134 E CA 1.051 57.464 56.400 0.022 0.000 0.814 134 E CB 0.042 29.751 29.700 0.016 0.000 0.775 134 E HN 0.222 nan 8.360 nan 0.000 0.454 135 A N 2.564 125.391 122.820 0.012 0.000 1.920 135 A HA -0.361 3.964 4.320 0.009 0.000 0.229 135 A C 2.225 179.829 177.584 0.033 0.000 1.516 135 A CA 3.051 55.090 52.037 0.005 0.000 0.714 135 A CB -1.226 17.765 19.000 -0.015 0.000 0.845 135 A HN 0.526 nan 8.150 nan 0.000 0.493 136 M N -1.355 118.265 119.600 0.033 0.000 2.088 136 M HA -0.258 4.227 4.480 0.009 0.000 0.256 136 M C 1.995 178.338 176.300 0.071 0.000 1.071 136 M CA 2.846 58.176 55.300 0.049 0.000 1.097 136 M CB -0.387 32.236 32.600 0.037 0.000 1.315 136 M HN 0.576 nan 8.290 nan 0.000 0.406 137 E N -0.472 119.765 120.200 0.062 0.000 2.158 137 E HA -0.122 4.233 4.350 0.009 0.000 0.191 137 E C 1.862 178.515 176.600 0.089 0.000 0.982 137 E CA 1.829 58.271 56.400 0.070 0.000 0.823 137 E CB 0.050 29.782 29.700 0.053 0.000 0.766 137 E HN 0.771 nan 8.360 nan 0.000 0.468 138 T N -2.257 112.348 114.554 0.085 0.000 2.978 138 T HA 0.140 4.495 4.350 0.009 0.000 0.262 138 T C 1.982 176.771 174.700 0.149 0.000 1.063 138 T CA 0.632 62.793 62.100 0.101 0.000 1.140 138 T CB -0.082 68.832 68.868 0.077 0.000 0.886 138 T HN 0.126 nan 8.240 nan 0.000 0.470 139 A N 1.836 124.753 122.820 0.163 0.000 1.908 139 A HA -0.050 4.275 4.320 0.009 0.000 0.218 139 A C 2.604 180.299 177.584 0.186 0.000 1.181 139 A CA 2.235 54.424 52.037 0.253 0.000 0.627 139 A CB -1.567 17.585 19.000 0.253 0.000 0.818 139 A HN 0.532 nan 8.150 nan 0.000 0.445 140 T N 0.109 114.765 114.554 0.170 0.000 2.708 140 T HA -0.007 4.348 4.350 0.009 0.000 0.266 140 T C 2.234 177.100 174.700 0.276 0.000 1.037 140 T CA 1.696 63.938 62.100 0.235 0.000 1.146 140 T CB -0.437 68.561 68.868 0.218 0.000 0.865 140 T HN 0.595 nan 8.240 nan 0.000 0.435 141 A N 1.269 124.207 122.820 0.198 0.000 1.930 141 A HA -0.102 4.224 4.320 0.009 0.000 0.217 141 A C 2.087 179.776 177.584 0.175 0.000 1.175 141 A CA 2.013 54.157 52.037 0.177 0.000 0.627 141 A CB -0.708 18.370 19.000 0.130 0.000 0.815 141 A HN 0.530 nan 8.150 nan 0.000 0.443 142 D N -0.290 120.212 120.400 0.170 0.000 2.103 142 D HA -0.077 4.569 4.640 0.009 0.000 0.199 142 D C 1.851 178.222 176.300 0.119 0.000 0.978 142 D CA 1.197 55.297 54.000 0.167 0.000 0.829 142 D CB -0.174 40.770 40.800 0.240 0.000 0.981 142 D HN 0.389 nan 8.370 nan 0.000 0.464 143 L N -0.808 120.446 121.223 0.052 0.000 2.027 143 L HA -0.067 4.279 4.340 0.009 0.000 0.206 143 L C 2.276 179.091 176.870 -0.091 0.000 1.074 143 L CA 0.695 55.477 54.840 -0.095 0.000 0.745 143 L CB -0.487 41.417 42.059 -0.259 0.000 0.898 143 L HN 0.051 nan 8.230 nan 0.000 0.433 144 F N 0.382 120.339 119.950 0.013 0.000 2.234 144 F HA -0.085 4.448 4.527 0.009 0.000 0.299 144 F C 2.397 178.199 175.800 0.003 0.000 1.087 144 F CA 1.266 59.262 58.000 -0.005 0.000 1.340 144 F CB -1.080 37.914 39.000 -0.009 0.000 1.031 144 F HN 0.000 nan 8.300 nan 0.000 0.500 145 G N -0.657 108.274 108.800 0.217 0.000 2.414 145 G HA2 -0.244 3.721 3.960 0.009 0.000 0.215 145 G HA3 -0.244 3.721 3.960 0.009 0.000 0.215 145 G C 1.816 176.782 174.900 0.111 0.000 1.188 145 G CA 1.135 46.328 45.100 0.155 0.000 0.783 145 G HN 0.432 nan 8.290 nan 0.000 0.537 146 S N 0.625 116.380 115.700 0.092 0.000 2.371 146 S HA -0.042 4.433 4.470 0.009 0.000 0.224 146 S C 1.997 176.628 174.600 0.052 0.000 1.029 146 S CA 1.199 59.442 58.200 0.071 0.000 0.978 146 S CB -0.297 62.959 63.200 0.092 0.000 0.833 146 S HN 0.309 nan 8.310 nan 0.000 0.466 147 N N 1.326 120.050 118.700 0.041 0.000 2.415 147 N HA 0.306 5.052 4.740 0.009 0.000 0.176 147 N C 1.290 176.800 175.510 0.001 0.000 1.042 147 N CA 1.111 54.161 53.050 0.000 0.000 0.902 147 N CB 0.343 38.788 38.487 -0.069 0.000 0.986 147 N HN 0.640 nan 8.380 nan 0.000 0.447 148 A N -0.248 122.600 122.820 0.046 0.000 1.703 148 A HA 0.191 4.516 4.320 0.009 0.000 0.211 148 A C 1.468 179.065 177.584 0.022 0.000 1.773 148 A CA -0.094 51.971 52.037 0.047 0.000 1.186 148 A CB 0.001 19.073 19.000 0.121 0.000 1.117 148 A HN -0.037 nan 8.150 nan 0.000 0.501 149 I N 1.527 122.118 120.570 0.036 0.000 2.252 149 I HA -0.075 4.101 4.170 0.009 0.000 0.245 149 I C 2.837 178.940 176.117 -0.024 0.000 1.102 149 I CA 1.548 62.811 61.300 -0.062 0.000 1.385 149 I CB -1.642 36.349 38.000 -0.016 0.000 1.064 149 I HN 0.363 nan 8.210 nan 0.000 0.414 150 A N 1.468 124.345 122.820 0.096 0.000 1.877 150 A HA -0.088 4.237 4.320 0.009 0.000 0.216 150 A C 0.300 177.936 177.584 0.087 0.000 1.186 150 A CA 1.504 53.630 52.037 0.148 0.000 0.620 150 A CB -2.032 17.025 19.000 0.096 0.000 0.822 150 A HN 0.266 nan 8.150 nan 0.000 0.443 151 P HA -0.251 nan 4.420 nan 0.000 0.215 151 P C 1.528 178.840 177.300 0.020 0.000 1.163 151 P CA 1.695 64.801 63.100 0.011 0.000 0.894 151 P CB -0.266 31.434 31.700 -0.000 0.000 0.791 152 Y N -0.651 119.569 120.300 -0.133 0.000 2.114 152 Y HA -0.251 4.305 4.550 0.009 0.000 0.282 152 Y C 2.041 177.894 175.900 -0.080 0.000 1.165 152 Y CA 1.634 59.622 58.100 -0.188 0.000 1.148 152 Y CB -1.160 37.077 38.460 -0.372 0.000 0.972 152 Y HN -0.177 nan 8.280 nan 0.000 0.504 153 F N -0.227 119.685 119.950 -0.064 0.000 2.234 153 F HA -0.142 4.390 4.527 0.008 0.000 0.299 153 F C 2.231 177.995 175.800 -0.060 0.000 1.087 153 F CA 1.020 58.988 58.000 -0.053 0.000 1.340 153 F CB -1.029 38.114 39.000 0.238 0.000 1.031 153 F HN 0.094 nan 8.300 nan 0.000 0.500 154 L N -0.550 120.751 121.223 0.129 0.000 2.027 154 L HA -0.217 4.128 4.340 0.009 0.000 0.206 154 L C 2.435 179.328 176.870 0.038 0.000 1.074 154 L CA 1.123 56.003 54.840 0.066 0.000 0.745 154 L CB -0.615 41.460 42.059 0.027 0.000 0.898 154 L HN 0.064 nan 8.230 nan 0.000 0.433 155 I N -0.074 120.469 120.570 -0.045 0.000 2.208 155 I HA -0.339 3.836 4.170 0.009 0.000 0.245 155 I C 2.654 178.729 176.117 -0.070 0.000 1.097 155 I CA 1.426 62.682 61.300 -0.074 0.000 1.363 155 I CB -0.381 37.554 38.000 -0.108 0.000 1.051 155 I HN 0.293 nan 8.210 nan 0.000 0.413 156 K N 1.381 121.651 120.400 -0.217 0.000 2.009 156 K HA -0.203 4.123 4.320 0.009 0.000 0.210 156 K C 2.250 178.648 176.600 -0.337 0.000 1.049 156 K CA 1.718 57.808 56.287 -0.329 0.000 0.929 156 K CB -0.170 32.088 32.500 -0.403 0.000 0.714 156 K HN 0.267 nan 8.250 nan 0.000 0.440 157 A N 0.747 123.504 122.820 -0.105 0.000 1.865 157 A HA -0.206 4.119 4.320 0.009 0.000 0.217 157 A C 2.081 179.700 177.584 0.058 0.000 1.191 157 A CA 1.724 53.740 52.037 -0.035 0.000 0.623 157 A CB -1.092 17.901 19.000 -0.012 0.000 0.826 157 A HN 0.520 nan 8.150 nan 0.000 0.444 158 F N 0.815 120.752 119.950 -0.021 0.000 2.087 158 F HA -0.256 4.275 4.527 0.007 0.000 0.299 158 F C 2.584 178.379 175.800 -0.009 0.000 1.100 158 F CA 1.832 59.851 58.000 0.032 0.000 1.226 158 F CB -0.403 38.614 39.000 0.029 0.000 0.983 158 F HN 0.263 nan 8.300 nan 0.000 0.479 159 A N -0.903 122.056 122.820 0.233 0.000 1.873 159 A HA -0.191 4.135 4.320 0.009 0.000 0.215 159 A C 2.033 179.676 177.584 0.097 0.000 1.186 159 A CA 1.730 53.843 52.037 0.127 0.000 0.616 159 A CB -1.452 17.619 19.000 0.118 0.000 0.823 159 A HN 0.660 nan 8.150 nan 0.000 0.442 160 H N -0.906 118.152 119.070 -0.020 0.000 2.357 160 H HA -0.157 4.404 4.556 0.009 0.000 0.296 160 H C 2.307 177.557 175.328 -0.130 0.000 1.108 160 H CA 1.250 57.266 56.048 -0.053 0.000 1.273 160 H CB 0.112 29.863 29.762 -0.018 0.000 1.367 160 H HN 0.258 nan 8.280 nan 0.000 0.498 161 R N 0.446 120.898 120.500 -0.081 0.000 2.090 161 R HA -0.051 4.294 4.340 0.009 0.000 0.228 161 R C 2.472 178.645 176.300 -0.212 0.000 1.110 161 R CA 0.482 56.405 56.100 -0.295 0.000 0.973 161 R CB -0.716 29.206 30.300 -0.629 0.000 0.869 161 R HN 0.208 nan 8.270 nan 0.000 0.440 162 V N 1.461 121.242 119.914 -0.222 0.000 2.261 162 V HA -0.219 3.907 4.120 0.009 0.000 0.246 162 V C 2.573 178.595 176.094 -0.119 0.000 1.047 162 V CA 1.976 64.130 62.300 -0.243 0.000 1.015 162 V CB -1.051 30.457 31.823 -0.525 0.000 0.642 162 V HN 0.289 nan 8.190 nan 0.000 0.446 163 A N 0.661 123.429 122.820 -0.087 0.000 1.948 163 A HA -0.174 4.151 4.320 0.009 0.000 0.220 163 A C 2.322 179.879 177.584 -0.044 0.000 1.177 163 A CA 2.134 54.144 52.037 -0.046 0.000 0.636 163 A CB -1.217 17.767 19.000 -0.027 0.000 0.815 163 A HN 0.593 nan 8.150 nan 0.000 0.449 164 G N -1.501 107.262 108.800 -0.061 0.000 2.598 164 G HA2 0.174 4.139 3.960 0.009 0.000 0.215 164 G HA3 0.174 4.139 3.960 0.009 0.000 0.215 164 G C 0.614 175.503 174.900 -0.019 0.000 1.131 164 G CA 0.939 46.005 45.100 -0.057 0.000 0.785 164 G HN 0.415 nan 8.290 nan 0.000 0.539 165 T N 3.078 117.636 114.554 0.007 0.000 2.761 165 T HA 0.391 4.747 4.350 0.009 0.000 0.296 165 T C -2.459 172.291 174.700 0.083 0.000 0.934 165 T CA -0.989 61.160 62.100 0.081 0.000 1.091 165 T CB 1.748 70.701 68.868 0.142 0.000 0.896 165 T HN -0.079 nan 8.240 nan 0.000 0.515 166 P HA 0.113 nan 4.420 nan 0.000 0.264 166 P C 0.603 177.914 177.300 0.018 0.000 1.193 166 P CA -0.114 63.020 63.100 0.055 0.000 0.763 166 P CB 0.370 32.116 31.700 0.077 0.000 0.810 167 A N 4.929 127.749 122.820 0.001 0.000 2.093 167 A HA -0.267 4.059 4.320 0.009 0.000 0.222 167 A C 1.866 179.433 177.584 -0.028 0.000 1.162 167 A CA 2.088 54.130 52.037 0.009 0.000 0.655 167 A CB -0.997 18.006 19.000 0.006 0.000 0.805 167 A HN 0.690 nan 8.150 nan 0.000 0.461 168 K N -1.268 119.053 120.400 -0.133 0.000 2.365 168 K HA -0.083 4.243 4.320 0.009 0.000 0.199 168 K C 0.759 177.176 176.600 -0.305 0.000 1.045 168 K CA 1.644 57.778 56.287 -0.254 0.000 0.962 168 K CB -0.378 31.892 32.500 -0.383 0.000 0.759 168 K HN 0.645 nan 8.250 nan 0.000 0.469 169 H N -0.080 119.020 119.070 0.050 0.000 2.486 169 H HA 0.311 4.872 4.556 0.008 0.000 0.284 169 H C -0.468 174.909 175.328 0.082 0.000 1.103 169 H CA -0.741 55.340 56.048 0.055 0.000 1.089 169 H CB 0.554 30.351 29.762 0.058 0.000 1.603 169 H HN -0.024 nan 8.280 nan 0.000 0.557 170 R N 0.746 121.340 120.500 0.157 0.000 2.404 170 R HA 0.313 4.659 4.340 0.009 0.000 0.291 170 R C 0.638 176.993 176.300 0.092 0.000 1.025 170 R CA -0.507 55.719 56.100 0.210 0.000 0.991 170 R CB 1.268 31.715 30.300 0.244 0.000 1.053 170 R HN 0.284 nan 8.270 nan 0.000 0.479 171 G N -0.357 108.409 108.800 -0.057 0.000 2.684 171 G HA2 0.064 4.029 3.960 0.009 0.000 0.255 171 G HA3 0.064 4.029 3.960 0.009 0.000 0.255 171 G C 0.686 175.393 174.900 -0.321 0.000 1.219 171 G CA -0.197 44.684 45.100 -0.365 0.000 0.901 171 G HN 0.675 nan 8.290 nan 0.000 0.548 172 T N -3.133 111.262 114.554 -0.264 0.000 3.040 172 T HA 0.193 4.549 4.350 0.009 0.000 0.266 172 T C 0.601 175.239 174.700 -0.103 0.000 1.005 172 T CA -0.190 61.840 62.100 -0.117 0.000 0.906 172 T CB 0.254 69.081 68.868 -0.069 0.000 1.082 172 T HN 0.377 nan 8.240 nan 0.000 0.531 173 N N 0.692 119.276 118.700 -0.194 0.000 2.687 173 N HA 0.244 4.990 4.740 0.009 0.000 0.275 173 N C -1.813 173.689 175.510 -0.014 0.000 1.789 173 N CA -0.609 52.402 53.050 -0.064 0.000 0.806 173 N CB -0.011 38.457 38.487 -0.032 0.000 1.256 173 N HN 0.226 nan 8.380 nan 0.000 0.500 174 Y N 0.360 120.740 120.300 0.133 0.000 2.436 174 Y HA 0.369 4.926 4.550 0.012 0.000 0.336 174 Y C 0.856 176.851 175.900 0.158 0.000 1.049 174 Y CA 0.087 58.321 58.100 0.224 0.000 1.294 174 Y CB 1.001 39.617 38.460 0.261 0.000 1.179 174 Y HN 0.109 nan 8.280 nan 0.000 0.520 175 S N 4.621 120.496 115.700 0.292 0.000 2.571 175 S HA 0.730 5.205 4.470 0.009 0.000 0.284 175 S C -1.121 173.424 174.600 -0.091 0.000 1.128 175 S CA -0.613 57.629 58.200 0.071 0.000 0.970 175 S CB 0.450 63.666 63.200 0.026 0.000 1.039 175 S HN 0.527 nan 8.310 nan 0.000 0.485 176 I N 4.951 125.429 120.570 -0.154 0.000 2.465 176 I HA 0.533 4.708 4.170 0.009 0.000 0.291 176 I C -0.879 175.150 176.117 -0.148 0.000 1.014 176 I CA -0.769 60.381 61.300 -0.249 0.000 1.093 176 I CB 1.767 39.563 38.000 -0.341 0.000 1.267 176 I HN 0.456 nan 8.210 nan 0.000 0.431 177 I N 5.277 125.766 120.570 -0.134 0.000 2.436 177 I HA 0.364 4.539 4.170 0.009 0.000 0.289 177 I C -0.745 175.326 176.117 -0.075 0.000 1.010 177 I CA -0.619 60.630 61.300 -0.086 0.000 1.098 177 I CB 1.729 39.689 38.000 -0.068 0.000 1.266 177 I HN 0.513 nan 8.210 nan 0.000 0.434 178 N N 6.983 125.648 118.700 -0.058 0.000 2.417 178 N HA 0.400 5.145 4.740 0.009 0.000 0.274 178 N C -0.466 175.024 175.510 -0.033 0.000 0.987 178 N CA -0.652 52.369 53.050 -0.048 0.000 0.912 178 N CB 2.024 40.482 38.487 -0.047 0.000 1.177 178 N HN 0.375 nan 8.380 nan 0.000 0.490 179 M N 2.700 122.285 119.600 -0.024 0.000 2.193 179 M HA 0.158 4.643 4.480 0.009 0.000 0.342 179 M C 0.698 176.986 176.300 -0.020 0.000 1.413 179 M CA -0.454 54.838 55.300 -0.014 0.000 1.191 179 M CB -0.381 32.218 32.600 -0.001 0.000 1.633 179 M HN 0.297 nan 8.290 nan 0.000 0.458 180 V N 0.026 119.925 119.914 -0.025 0.000 4.251 180 V HA 0.698 4.823 4.120 0.009 0.000 0.277 180 V C -0.317 175.763 176.094 -0.023 0.000 1.292 180 V CA -0.617 61.660 62.300 -0.040 0.000 0.841 180 V CB 1.532 33.328 31.823 -0.044 0.000 1.273 180 V HN 0.687 nan 8.190 nan 0.000 0.441 181 D N -1.268 119.116 120.400 -0.027 0.000 2.736 181 D HA 0.602 5.247 4.640 0.009 0.000 0.243 181 D C 0.577 176.873 176.300 -0.006 0.000 1.304 181 D CA 0.084 54.086 54.000 0.003 0.000 0.934 181 D CB 1.897 42.722 40.800 0.042 0.000 1.382 181 D HN 0.857 nan 8.370 nan 0.000 0.571 182 A N 3.920 126.739 122.820 -0.001 0.000 2.076 182 A HA -0.143 4.182 4.320 0.009 0.000 0.220 182 A C 1.523 179.089 177.584 -0.029 0.000 1.160 182 A CA 1.149 53.180 52.037 -0.010 0.000 0.653 182 A CB -0.168 18.834 19.000 0.003 0.000 0.801 182 A HN 0.558 nan 8.150 nan 0.000 0.455 183 M N -0.030 119.557 119.600 -0.021 0.000 2.404 183 M HA 0.064 4.550 4.480 0.009 0.000 0.271 183 M C 1.394 177.673 176.300 -0.034 0.000 1.128 183 M CA 1.069 56.334 55.300 -0.057 0.000 0.982 183 M CB -0.826 31.742 32.600 -0.053 0.000 1.445 183 M HN 0.544 nan 8.290 nan 0.000 0.495 184 T N -3.127 111.418 114.554 -0.015 0.000 3.065 184 T HA 0.079 4.435 4.350 0.009 0.000 0.252 184 T C 1.320 176.010 174.700 -0.017 0.000 1.099 184 T CA 0.443 62.544 62.100 0.002 0.000 1.063 184 T CB -0.123 68.737 68.868 -0.013 0.000 0.948 184 T HN 0.138 nan 8.240 nan 0.000 0.506 185 N N 1.901 120.580 118.700 -0.034 0.000 2.512 185 N HA 0.037 4.782 4.740 0.009 0.000 0.183 185 N C 0.361 175.846 175.510 -0.042 0.000 1.073 185 N CA 0.541 53.569 53.050 -0.036 0.000 0.911 185 N CB -0.100 38.363 38.487 -0.040 0.000 0.964 185 N HN 0.612 nan 8.380 nan 0.000 0.447 186 Q N 0.179 119.946 119.800 -0.055 0.000 2.788 186 Q HA 0.322 4.668 4.340 0.009 0.000 0.261 186 Q C -2.567 173.405 176.000 -0.046 0.000 1.029 186 Q CA -1.640 54.122 55.803 -0.069 0.000 0.848 186 Q CB 1.578 30.236 28.738 -0.132 0.000 1.185 186 Q HN 0.095 nan 8.270 nan 0.000 0.482 187 P HA -0.007 nan 4.420 nan 0.000 0.271 187 P C -0.836 176.478 177.300 0.024 0.000 1.218 187 P CA -0.592 62.523 63.100 0.025 0.000 0.780 187 P CB 0.639 32.362 31.700 0.039 0.000 0.901 188 L N 3.854 125.099 121.223 0.037 0.000 2.360 188 L HA 0.187 4.533 4.340 0.009 0.000 0.276 188 L C -0.319 176.608 176.870 0.095 0.000 1.121 188 L CA -0.539 54.298 54.840 -0.006 0.000 0.845 188 L CB -0.143 41.812 42.059 -0.173 0.000 1.143 188 L HN 0.204 nan 8.230 nan 0.000 0.452 189 L N 6.310 127.588 121.223 0.092 0.000 2.584 189 L HA 0.335 4.681 4.340 0.009 0.000 0.272 189 L C 1.191 178.183 176.870 0.204 0.000 1.195 189 L CA 1.589 56.499 54.840 0.117 0.000 0.920 189 L CB 0.212 42.318 42.059 0.078 0.000 1.173 189 L HN 0.888 nan 8.230 nan 0.000 0.489 190 G N 3.408 112.297 108.800 0.149 0.000 2.175 190 G HA2 -0.322 3.643 3.960 0.009 0.000 0.244 190 G HA3 -0.322 3.643 3.960 0.009 0.000 0.244 190 G C 0.119 175.008 174.900 -0.018 0.000 0.982 190 G CA 0.259 45.398 45.100 0.064 0.000 0.641 190 G HN 0.559 nan 8.290 nan 0.000 0.527 191 Y N 1.363 121.644 120.300 -0.031 0.000 2.764 191 Y HA 0.435 4.990 4.550 0.009 0.000 0.350 191 Y C 2.057 177.978 175.900 0.034 0.000 0.982 191 Y CA 0.283 58.359 58.100 -0.039 0.000 1.431 191 Y CB 0.284 38.699 38.460 -0.075 0.000 1.326 191 Y HN 0.142 nan 8.280 nan 0.000 0.550 192 T N 0.240 114.846 114.554 0.088 0.000 2.737 192 T HA -0.127 4.229 4.350 0.009 0.000 0.265 192 T C 2.074 176.776 174.700 0.003 0.000 1.038 192 T CA 1.386 63.522 62.100 0.060 0.000 1.144 192 T CB 0.030 68.921 68.868 0.039 0.000 0.866 192 T HN 0.293 nan 8.240 nan 0.000 0.434 193 I N 0.551 121.085 120.570 -0.060 0.000 2.226 193 I HA -0.125 4.050 4.170 0.009 0.000 0.245 193 I C 2.231 178.123 176.117 -0.375 0.000 1.100 193 I CA 1.461 62.610 61.300 -0.252 0.000 1.374 193 I CB -1.215 36.644 38.000 -0.235 0.000 1.057 193 I HN 0.326 nan 8.210 nan 0.000 0.413 194 Y N 2.344 122.485 120.300 -0.265 0.000 2.128 194 Y HA -0.299 4.256 4.550 0.008 0.000 0.284 194 Y C 2.696 178.528 175.900 -0.115 0.000 1.154 194 Y CA 2.514 60.509 58.100 -0.175 0.000 1.149 194 Y CB -0.725 37.745 38.460 0.018 0.000 0.976 194 Y HN 0.075 nan 8.280 nan 0.000 0.505 195 T N 1.276 115.783 114.554 -0.078 0.000 2.746 195 T HA -0.212 4.143 4.350 0.009 0.000 0.267 195 T C 1.894 176.486 174.700 -0.181 0.000 1.039 195 T CA 1.972 63.988 62.100 -0.140 0.000 1.142 195 T CB -0.309 68.598 68.868 0.065 0.000 0.866 195 T HN 0.392 nan 8.240 nan 0.000 0.444 196 M N 0.915 120.430 119.600 -0.141 0.000 2.086 196 M HA -0.048 4.437 4.480 0.009 0.000 0.261 196 M C 2.885 179.144 176.300 -0.070 0.000 1.067 196 M CA 1.633 56.907 55.300 -0.044 0.000 1.116 196 M CB -0.533 32.124 32.600 0.096 0.000 1.348 196 M HN 0.311 nan 8.290 nan 0.000 0.407 197 A N 0.603 123.214 122.820 -0.347 0.000 1.892 197 A HA -0.208 4.117 4.320 0.009 0.000 0.218 197 A C 2.141 179.609 177.584 -0.193 0.000 1.188 197 A CA 1.737 53.615 52.037 -0.265 0.000 0.631 197 A CB -0.560 18.137 19.000 -0.505 0.000 0.822 197 A HN 0.306 nan 8.150 nan 0.000 0.447 198 K N -0.638 119.553 120.400 -0.349 0.000 2.057 198 K HA -0.120 4.206 4.320 0.009 0.000 0.207 198 K C 2.124 178.635 176.600 -0.149 0.000 1.049 198 K CA 1.331 57.450 56.287 -0.281 0.000 0.931 198 K CB -1.201 31.049 32.500 -0.417 0.000 0.714 198 K HN 0.500 nan 8.250 nan 0.000 0.440 199 G N 1.214 109.943 108.800 -0.119 0.000 2.422 199 G HA2 -0.240 3.726 3.960 0.009 0.000 0.218 199 G HA3 -0.240 3.726 3.960 0.009 0.000 0.218 199 G C 1.725 176.602 174.900 -0.038 0.000 1.146 199 G CA 1.230 46.294 45.100 -0.061 0.000 0.769 199 G HN 0.383 nan 8.290 nan 0.000 0.547 200 A N 0.418 123.230 122.820 -0.012 0.000 1.902 200 A HA 0.036 4.361 4.320 0.009 0.000 0.217 200 A C 2.342 179.909 177.584 -0.029 0.000 1.181 200 A CA 1.669 53.704 52.037 -0.004 0.000 0.623 200 A CB -0.446 18.591 19.000 0.061 0.000 0.818 200 A HN 0.424 nan 8.150 nan 0.000 0.443 201 L N 0.254 121.454 121.223 -0.038 0.000 2.083 201 L HA -0.150 4.195 4.340 0.009 0.000 0.209 201 L C 2.191 179.036 176.870 -0.042 0.000 1.083 201 L CA 2.230 57.045 54.840 -0.042 0.000 0.752 201 L CB -0.627 41.398 42.059 -0.057 0.000 0.899 201 L HN 0.522 nan 8.230 nan 0.000 0.433 202 E N -0.760 119.412 120.200 -0.047 0.000 2.077 202 E HA -0.174 4.181 4.350 0.009 0.000 0.193 202 E C 2.090 178.670 176.600 -0.034 0.000 0.989 202 E CA 0.988 57.364 56.400 -0.040 0.000 0.800 202 E CB -0.508 29.166 29.700 -0.042 0.000 0.746 202 E HN 0.670 nan 8.360 nan 0.000 0.452 203 G N 1.861 110.639 108.800 -0.036 0.000 2.446 203 G HA2 -0.279 3.686 3.960 0.009 0.000 0.217 203 G HA3 -0.279 3.686 3.960 0.009 0.000 0.217 203 G C 1.576 176.458 174.900 -0.031 0.000 1.168 203 G CA 0.753 45.831 45.100 -0.036 0.000 0.771 203 G HN 0.155 nan 8.290 nan 0.000 0.551 204 L N 1.037 122.243 121.223 -0.028 0.000 2.042 204 L HA -0.054 4.291 4.340 0.009 0.000 0.210 204 L C 2.928 179.792 176.870 -0.009 0.000 1.076 204 L CA 2.676 57.513 54.840 -0.006 0.000 0.749 204 L CB -1.113 40.951 42.059 0.008 0.000 0.893 204 L HN 0.219 nan 8.230 nan 0.000 0.432 205 T N -0.282 114.259 114.554 -0.022 0.000 2.635 205 T HA -0.237 4.118 4.350 0.009 0.000 0.267 205 T C 2.001 176.686 174.700 -0.024 0.000 1.040 205 T CA 1.983 64.066 62.100 -0.028 0.000 1.156 205 T CB -0.207 68.642 68.868 -0.031 0.000 0.863 205 T HN 0.370 nan 8.240 nan 0.000 0.430 206 R N 0.518 121.004 120.500 -0.023 0.000 2.070 206 R HA -0.053 4.292 4.340 0.009 0.000 0.233 206 R C 2.997 179.288 176.300 -0.016 0.000 1.137 206 R CA 1.555 57.643 56.100 -0.021 0.000 0.945 206 R CB -0.720 29.567 30.300 -0.022 0.000 0.845 206 R HN 0.275 nan 8.270 nan 0.000 0.430 207 S N 0.311 116.004 115.700 -0.012 0.000 2.359 207 S HA -0.188 4.287 4.470 0.009 0.000 0.224 207 S C 2.036 176.641 174.600 0.008 0.000 1.035 207 S CA 1.520 59.718 58.200 -0.003 0.000 1.018 207 S CB -0.177 63.021 63.200 -0.003 0.000 0.876 207 S HN 0.465 nan 8.310 nan 0.000 0.448 208 A N 1.032 123.858 122.820 0.011 0.000 1.969 208 A HA 0.309 4.634 4.320 0.009 0.000 0.218 208 A C 2.421 180.004 177.584 -0.001 0.000 1.169 208 A CA 1.642 53.686 52.037 0.012 0.000 0.635 208 A CB -1.221 17.780 19.000 0.003 0.000 0.810 208 A HN 0.743 nan 8.150 nan 0.000 0.445 209 A N -0.416 122.396 122.820 -0.013 0.000 1.940 209 A HA -0.062 4.264 4.320 0.009 0.000 0.219 209 A C 2.119 179.693 177.584 -0.017 0.000 1.176 209 A CA 1.776 53.801 52.037 -0.020 0.000 0.631 209 A CB -0.538 18.444 19.000 -0.031 0.000 0.814 209 A HN 0.601 nan 8.150 nan 0.000 0.446 210 L N -0.332 120.884 121.223 -0.013 0.000 2.023 210 L HA -0.060 4.285 4.340 0.009 0.000 0.205 210 L C 2.283 179.153 176.870 -0.001 0.000 1.073 210 L CA 2.590 57.423 54.840 -0.011 0.000 0.745 210 L CB -0.574 41.479 42.059 -0.009 0.000 0.900 210 L HN 0.562 nan 8.230 nan 0.000 0.435 211 E N -0.903 119.303 120.200 0.009 0.000 2.152 211 E HA -0.142 4.214 4.350 0.009 0.000 0.192 211 E C 1.971 178.584 176.600 0.022 0.000 0.983 211 E CA 0.907 57.318 56.400 0.018 0.000 0.818 211 E CB -0.029 29.689 29.700 0.030 0.000 0.758 211 E HN 0.557 nan 8.360 nan 0.000 0.467 212 L N -0.240 120.995 121.223 0.020 0.000 2.567 212 L HA 0.230 4.575 4.340 0.009 0.000 0.225 212 L C 2.321 179.205 176.870 0.024 0.000 1.119 212 L CA 0.227 55.083 54.840 0.027 0.000 0.871 212 L CB -0.086 41.994 42.059 0.036 0.000 1.036 212 L HN 0.129 nan 8.230 nan 0.000 0.459 213 A N 1.712 124.538 122.820 0.011 0.000 1.903 213 A HA -0.177 4.149 4.320 0.009 0.000 0.219 213 A C -0.054 177.541 177.584 0.019 0.000 1.191 213 A CA 1.969 54.010 52.037 0.006 0.000 0.638 213 A CB -1.764 17.228 19.000 -0.013 0.000 0.823 213 A HN 0.298 nan 8.150 nan 0.000 0.451 214 P HA -0.052 nan 4.420 nan 0.000 0.222 214 P C 0.971 178.289 177.300 0.030 0.000 1.147 214 P CA 0.757 63.871 63.100 0.022 0.000 0.790 214 P CB -0.045 31.666 31.700 0.018 0.000 0.780 215 L N -1.333 119.908 121.223 0.030 0.000 2.607 215 L HA 0.144 4.489 4.340 0.009 0.000 0.228 215 L C 0.470 177.382 176.870 0.070 0.000 1.123 215 L CA 0.222 55.080 54.840 0.030 0.000 0.890 215 L CB -0.546 41.508 42.059 -0.008 0.000 1.103 215 L HN -0.027 nan 8.230 nan 0.000 0.468 216 Q N -0.109 119.738 119.800 0.077 0.000 2.494 216 Q HA -0.206 4.139 4.340 0.009 0.000 0.266 216 Q C -0.070 176.029 176.000 0.164 0.000 1.053 216 Q CA 0.594 56.464 55.803 0.112 0.000 1.029 216 Q CB -1.847 26.974 28.738 0.138 0.000 1.423 216 Q HN 0.494 nan 8.270 nan 0.000 0.516 217 I N 1.857 122.501 120.570 0.124 0.000 2.363 217 I HA 0.137 4.313 4.170 0.009 0.000 0.292 217 I C 0.796 176.960 176.117 0.079 0.000 1.075 217 I CA 0.017 61.407 61.300 0.151 0.000 1.333 217 I CB 0.413 38.497 38.000 0.140 0.000 1.415 217 I HN 0.000 nan 8.210 nan 0.000 0.502 218 R N 5.181 125.726 120.500 0.075 0.000 2.441 218 R HA 0.585 4.930 4.340 0.009 0.000 0.284 218 R C -0.921 175.368 176.300 -0.018 0.000 1.070 218 R CA -0.538 55.570 56.100 0.013 0.000 1.047 218 R CB 1.437 31.740 30.300 0.005 0.000 1.016 218 R HN 0.362 nan 8.270 nan 0.000 0.477 219 V N 3.614 123.506 119.914 -0.036 0.000 2.532 219 V HA 0.337 4.463 4.120 0.009 0.000 0.294 219 V C -0.622 175.444 176.094 -0.047 0.000 1.036 219 V CA -0.917 61.350 62.300 -0.054 0.000 0.876 219 V CB 1.536 33.328 31.823 -0.051 0.000 1.012 219 V HN 0.808 nan 8.190 nan 0.000 0.432 220 N N 2.137 120.808 118.700 -0.049 0.000 2.455 220 N HA 0.711 5.456 4.740 0.009 0.000 0.278 220 N C -0.320 175.170 175.510 -0.033 0.000 1.291 220 N CA -0.389 52.641 53.050 -0.034 0.000 0.780 220 N CB 3.021 41.493 38.487 -0.025 0.000 1.520 220 N HN 0.785 nan 8.380 nan 0.000 0.486 221 G N -0.460 108.328 108.800 -0.021 0.000 2.453 221 G HA2 0.615 4.581 3.960 0.009 0.000 0.323 221 G HA3 0.615 4.581 3.960 0.009 0.000 0.323 221 G C -1.136 173.761 174.900 -0.005 0.000 1.198 221 G CA -0.351 44.737 45.100 -0.019 0.000 0.959 221 G HN 0.256 nan 8.290 nan 0.000 0.482 222 V N 0.388 120.299 119.914 -0.005 0.000 2.483 222 V HA 0.705 4.830 4.120 0.009 0.000 0.297 222 V C 0.407 176.501 176.094 0.000 0.000 1.027 222 V CA -0.509 61.795 62.300 0.006 0.000 0.855 222 V CB 1.843 33.675 31.823 0.014 0.000 0.995 222 V HN 1.028 nan 8.190 nan 0.000 0.424 223 G N 5.794 114.595 108.800 0.002 0.000 2.603 223 G HA2 0.635 4.600 3.960 0.009 0.000 0.324 223 G HA3 0.635 4.600 3.960 0.009 0.000 0.324 223 G C -2.937 171.966 174.900 0.005 0.000 1.178 223 G CA -1.491 43.609 45.100 -0.001 0.000 1.023 223 G HN 0.472 nan 8.290 nan 0.000 0.482 224 P HA 0.143 nan 4.420 nan 0.000 0.269 224 P C 0.999 178.306 177.300 0.013 0.000 1.215 224 P CA 0.053 63.155 63.100 0.004 0.000 0.780 224 P CB 1.650 33.344 31.700 -0.010 0.000 0.898 225 G N 1.992 110.812 108.800 0.032 0.000 2.558 225 G HA2 0.190 4.155 3.960 0.009 0.000 0.218 225 G HA3 0.190 4.155 3.960 0.009 0.000 0.218 225 G C -0.445 174.481 174.900 0.044 0.000 1.567 225 G CA -0.078 45.072 45.100 0.084 0.000 0.950 225 G HN 0.388 nan 8.290 nan 0.000 0.517 226 L N 1.497 122.722 121.223 0.002 0.000 2.319 226 L HA 0.557 4.902 4.340 0.009 0.000 0.281 226 L C -0.895 175.943 176.870 -0.054 0.000 1.005 226 L CA -0.323 54.476 54.840 -0.068 0.000 0.828 226 L CB 2.111 44.071 42.059 -0.165 0.000 1.227 226 L HN 0.113 nan 8.230 nan 0.000 0.415 227 S N 1.284 116.959 115.700 -0.041 0.000 2.538 227 S HA 0.323 4.798 4.470 0.009 0.000 0.288 227 S C 0.032 174.639 174.600 0.013 0.000 1.108 227 S CA -0.692 57.501 58.200 -0.012 0.000 0.971 227 S CB 2.229 65.423 63.200 -0.010 0.000 1.041 227 S HN 0.653 nan 8.310 nan 0.000 0.483 228 V N 0.874 120.816 119.914 0.047 0.000 5.678 228 V HA -0.186 3.939 4.120 0.009 0.000 0.205 228 V C -0.186 175.988 176.094 0.134 0.000 0.703 228 V CA 0.086 62.444 62.300 0.096 0.000 0.545 228 V CB -2.009 29.857 31.823 0.072 0.000 0.202 228 V HN 0.682 nan 8.190 nan 0.000 0.481 229 L N 3.842 125.181 121.223 0.192 0.000 2.499 229 L HA 0.425 4.771 4.340 0.009 0.000 0.273 229 L C 0.702 177.817 176.870 0.408 0.000 1.195 229 L CA 0.470 55.464 54.840 0.257 0.000 0.882 229 L CB 1.181 43.363 42.059 0.204 0.000 1.133 229 L HN 0.525 nan 8.230 nan 0.000 0.483 230 V N 4.805 124.880 119.914 0.269 0.000 2.585 230 V HA 0.057 4.183 4.120 0.009 0.000 0.296 230 V C 0.699 176.907 176.094 0.190 0.000 1.035 230 V CA -0.068 62.346 62.300 0.190 0.000 1.084 230 V CB 0.635 32.541 31.823 0.140 0.000 0.953 230 V HN 0.891 nan 8.190 nan 0.000 0.483 231 D N 2.548 122.884 120.400 -0.106 0.000 2.460 231 D HA -0.019 4.626 4.640 0.009 0.000 0.229 231 D C 0.218 176.373 176.300 -0.241 0.000 1.170 231 D CA -0.440 53.239 54.000 -0.534 0.000 0.827 231 D CB -0.045 40.168 40.800 -0.979 0.000 0.973 231 D HN 0.679 nan 8.370 nan 0.000 0.496 232 D N 1.364 121.734 120.400 -0.049 0.000 2.713 232 D HA 0.213 4.858 4.640 0.009 0.000 0.229 232 D C 0.652 176.967 176.300 0.025 0.000 1.136 232 D CA -0.369 53.621 54.000 -0.017 0.000 1.010 232 D CB -0.446 40.367 40.800 0.022 0.000 1.084 232 D HN 0.489 nan 8.370 nan 0.000 0.495 233 M N -2.908 116.696 119.600 0.006 0.000 3.015 233 M HA 0.422 4.908 4.480 0.009 0.000 0.272 233 M C -3.175 173.137 176.300 0.021 0.000 1.085 233 M CA -1.665 53.662 55.300 0.045 0.000 0.795 233 M CB 0.947 33.616 32.600 0.115 0.000 1.632 233 M HN -0.386 nan 8.290 nan 0.000 0.535 234 P HA 0.172 nan 4.420 nan 0.000 0.261 234 P C -2.196 175.128 177.300 0.041 0.000 1.173 234 P CA -0.411 62.700 63.100 0.018 0.000 0.760 234 P CB -0.097 31.612 31.700 0.015 0.000 0.783 235 P HA -0.319 nan 4.420 nan 0.000 0.217 235 P C 1.273 178.652 177.300 0.131 0.000 1.162 235 P CA 2.433 65.586 63.100 0.088 0.000 0.901 235 P CB -0.243 31.484 31.700 0.045 0.000 0.793 236 A N -1.143 121.713 122.820 0.060 0.000 1.972 236 A HA -0.148 4.177 4.320 0.009 0.000 0.219 236 A C 2.303 179.876 177.584 -0.018 0.000 1.169 236 A CA 1.705 53.760 52.037 0.030 0.000 0.635 236 A CB -1.579 17.428 19.000 0.011 0.000 0.810 236 A HN 0.077 nan 8.150 nan 0.000 0.446 237 V N -2.416 117.474 119.914 -0.040 0.000 2.548 237 V HA -0.206 3.920 4.120 0.009 0.000 0.249 237 V C 2.088 178.014 176.094 -0.280 0.000 1.055 237 V CA 1.644 63.833 62.300 -0.186 0.000 1.065 237 V CB -0.751 30.998 31.823 -0.124 0.000 0.681 237 V HN 0.884 nan 8.190 nan 0.000 0.462 238 W N 0.807 121.982 121.300 -0.208 0.000 2.409 238 W HA -0.054 4.611 4.660 0.008 0.000 0.299 238 W C 2.397 178.861 176.519 -0.092 0.000 1.203 238 W CA 1.369 58.643 57.345 -0.119 0.000 1.298 238 W CB 0.034 29.474 29.460 -0.035 0.000 1.127 238 W HN 0.077 nan 8.180 nan 0.000 0.528 239 E N 0.066 120.292 120.200 0.044 0.000 2.106 239 E HA -0.113 4.242 4.350 0.009 0.000 0.192 239 E C 2.326 178.826 176.600 -0.166 0.000 0.984 239 E CA 1.545 57.886 56.400 -0.099 0.000 0.806 239 E CB -0.898 28.823 29.700 0.035 0.000 0.750 239 E HN 0.396 nan 8.360 nan 0.000 0.458 240 G N -0.398 108.315 108.800 -0.146 0.000 2.418 240 G HA2 -0.252 3.713 3.960 0.009 0.000 0.217 240 G HA3 -0.252 3.713 3.960 0.009 0.000 0.217 240 G C 1.380 176.218 174.900 -0.103 0.000 1.158 240 G CA 1.078 46.099 45.100 -0.132 0.000 0.771 240 G HN 0.405 nan 8.290 nan 0.000 0.545 241 H N 0.487 119.477 119.070 -0.134 0.000 2.299 241 H HA -0.001 4.560 4.556 0.009 0.000 0.302 241 H C 2.964 178.104 175.328 -0.314 0.000 1.078 241 H CA 1.100 57.039 56.048 -0.182 0.000 1.323 241 H CB 0.065 29.740 29.762 -0.145 0.000 1.381 241 H HN 0.261 nan 8.280 nan 0.000 0.498 242 R N 0.849 121.163 120.500 -0.309 0.000 2.127 242 R HA -0.103 4.243 4.340 0.009 0.000 0.238 242 R C 2.413 178.539 176.300 -0.290 0.000 1.134 242 R CA 1.389 57.253 56.100 -0.394 0.000 0.975 242 R CB -0.318 29.652 30.300 -0.550 0.000 0.865 242 R HN 0.318 nan 8.270 nan 0.000 0.447 243 S N 0.678 116.248 115.700 -0.217 0.000 2.547 243 S HA 0.012 4.488 4.470 0.009 0.000 0.235 243 S C 1.459 175.986 174.600 -0.123 0.000 0.980 243 S CA 0.563 58.678 58.200 -0.142 0.000 0.941 243 S CB 0.069 63.210 63.200 -0.098 0.000 0.763 243 S HN 0.144 nan 8.310 nan 0.000 0.532 244 K N 1.156 121.453 120.400 -0.171 0.000 2.314 244 K HA 0.247 4.573 4.320 0.009 0.000 0.198 244 K C 0.258 176.747 176.600 -0.184 0.000 1.045 244 K CA 0.104 56.309 56.287 -0.136 0.000 0.988 244 K CB -0.268 32.174 32.500 -0.096 0.000 0.783 244 K HN 0.329 nan 8.250 nan 0.000 0.484 245 V N 4.286 124.002 119.914 -0.330 0.000 2.493 245 V HA -0.021 4.104 4.120 0.009 0.000 0.292 245 V C -1.500 174.532 176.094 -0.104 0.000 1.016 245 V CA -0.631 61.522 62.300 -0.245 0.000 1.097 245 V CB 0.681 32.342 31.823 -0.271 0.000 0.947 245 V HN 0.061 nan 8.190 nan 0.000 0.479 246 P HA -0.052 nan 4.420 nan 0.000 0.217 246 P C 0.325 177.547 177.300 -0.130 0.000 1.151 246 P CA 0.370 63.435 63.100 -0.057 0.000 0.828 246 P CB 0.212 31.895 31.700 -0.029 0.000 0.788 247 L N 0.132 121.230 121.223 -0.209 0.000 2.283 247 L HA 0.183 4.528 4.340 0.009 0.000 0.287 247 L C -0.127 176.457 176.870 -0.476 0.000 1.073 247 L CA -0.230 54.330 54.840 -0.465 0.000 0.822 247 L CB -1.177 40.522 42.059 -0.601 0.000 1.186 247 L HN 0.099 nan 8.230 nan 0.000 0.436 248 Y N 2.117 122.393 120.300 -0.040 0.000 4.779 248 Y HA -0.352 4.203 4.550 0.008 0.000 0.284 248 Y C 1.114 176.973 175.900 -0.068 0.000 0.973 248 Y CA 0.639 58.710 58.100 -0.048 0.000 1.792 248 Y CB -2.382 36.050 38.460 -0.047 0.000 1.120 248 Y HN 0.724 nan 8.280 nan 0.000 0.450 249 Q N -0.366 119.439 119.800 0.009 0.000 2.435 249 Q HA -0.217 4.128 4.340 0.009 0.000 0.312 249 Q C 0.208 176.157 176.000 -0.085 0.000 1.333 249 Q CA 1.781 57.550 55.803 -0.056 0.000 0.883 249 Q CB -1.278 27.433 28.738 -0.045 0.000 1.170 249 Q HN 0.836 nan 8.270 nan 0.000 0.443 250 R N -1.424 119.033 120.500 -0.072 0.000 2.734 250 R HA 0.634 4.979 4.340 0.009 0.000 0.271 250 R C -1.339 174.883 176.300 -0.129 0.000 1.021 250 R CA -0.997 55.022 56.100 -0.134 0.000 0.893 250 R CB 1.003 31.259 30.300 -0.074 0.000 1.244 250 R HN 0.013 nan 8.270 nan 0.000 0.464 251 D N 0.920 121.213 120.400 -0.180 0.000 2.357 251 D HA 0.065 4.710 4.640 0.009 0.000 0.242 251 D C -0.070 176.213 176.300 -0.028 0.000 1.153 251 D CA -0.359 53.572 54.000 -0.116 0.000 0.918 251 D CB 1.099 41.826 40.800 -0.121 0.000 1.181 251 D HN 0.603 nan 8.370 nan 0.000 0.435 252 S N 0.181 115.880 115.700 -0.002 0.000 2.593 252 S HA 0.296 4.771 4.470 0.009 0.000 0.269 252 S C 0.397 175.014 174.600 0.027 0.000 1.334 252 S CA -0.606 57.611 58.200 0.029 0.000 1.015 252 S CB 0.514 63.733 63.200 0.033 0.000 0.912 252 S HN 0.657 nan 8.310 nan 0.000 0.541 253 S N 1.411 117.128 115.700 0.028 0.000 2.645 253 S HA 0.599 5.074 4.470 0.009 0.000 0.266 253 S C 1.399 176.015 174.600 0.028 0.000 1.258 253 S CA -0.466 57.752 58.200 0.029 0.000 0.990 253 S CB 0.601 63.812 63.200 0.019 0.000 0.967 253 S HN 1.316 nan 8.310 nan 0.000 0.556 254 A N 1.471 124.308 122.820 0.029 0.000 1.902 254 A HA 0.118 4.444 4.320 0.009 0.000 0.217 254 A C 2.383 179.983 177.584 0.026 0.000 1.181 254 A CA 1.841 53.894 52.037 0.027 0.000 0.623 254 A CB -1.705 17.312 19.000 0.028 0.000 0.818 254 A HN 1.358 nan 8.150 nan 0.000 0.443 255 A N -0.356 122.479 122.820 0.025 0.000 1.972 255 A HA -0.160 4.165 4.320 0.009 0.000 0.219 255 A C 1.849 179.449 177.584 0.028 0.000 1.169 255 A CA 1.622 53.675 52.037 0.027 0.000 0.635 255 A CB -0.525 18.488 19.000 0.023 0.000 0.810 255 A HN 0.638 nan 8.150 nan 0.000 0.446 256 E N -0.567 119.649 120.200 0.026 0.000 2.209 256 E HA -0.115 4.240 4.350 0.009 0.000 0.196 256 E C 1.792 178.413 176.600 0.034 0.000 0.993 256 E CA 1.188 57.607 56.400 0.032 0.000 0.819 256 E CB -0.111 29.614 29.700 0.040 0.000 0.745 256 E HN 0.477 nan 8.360 nan 0.000 0.477 257 V N 0.402 120.334 119.914 0.031 0.000 2.374 257 V HA -0.180 3.946 4.120 0.009 0.000 0.241 257 V C 2.351 178.465 176.094 0.033 0.000 1.034 257 V CA 1.590 63.907 62.300 0.029 0.000 1.037 257 V CB -0.257 31.579 31.823 0.022 0.000 0.682 257 V HN 0.335 nan 8.190 nan 0.000 0.463 258 S N 0.038 115.757 115.700 0.032 0.000 2.419 258 S HA -0.250 4.225 4.470 0.009 0.000 0.235 258 S C 1.545 176.173 174.600 0.045 0.000 1.019 258 S CA 1.658 59.877 58.200 0.033 0.000 0.982 258 S CB -0.552 62.666 63.200 0.031 0.000 0.789 258 S HN 0.573 nan 8.310 nan 0.000 0.490 259 D N 1.511 121.941 120.400 0.050 0.000 2.178 259 D HA -0.014 4.632 4.640 0.009 0.000 0.202 259 D C 2.086 178.446 176.300 0.101 0.000 0.974 259 D CA 0.971 55.011 54.000 0.066 0.000 0.841 259 D CB -0.345 40.484 40.800 0.048 0.000 0.953 259 D HN 0.406 nan 8.370 nan 0.000 0.478 260 V N 0.667 120.634 119.914 0.088 0.000 2.307 260 V HA -0.196 3.930 4.120 0.009 0.000 0.245 260 V C 2.726 178.905 176.094 0.141 0.000 1.045 260 V CA 0.934 63.310 62.300 0.126 0.000 1.024 260 V CB -0.689 31.182 31.823 0.080 0.000 0.651 260 V HN 0.036 nan 8.190 nan 0.000 0.449 261 V N -0.008 119.952 119.914 0.077 0.000 2.282 261 V HA -0.291 3.835 4.120 0.009 0.000 0.249 261 V C 2.343 178.456 176.094 0.032 0.000 1.057 261 V CA 2.248 64.571 62.300 0.038 0.000 1.032 261 V CB -0.657 31.171 31.823 0.008 0.000 0.645 261 V HN 0.398 nan 8.190 nan 0.000 0.447 262 I N -0.801 119.800 120.570 0.053 0.000 2.226 262 I HA -0.214 3.962 4.170 0.009 0.000 0.245 262 I C 2.135 178.307 176.117 0.091 0.000 1.100 262 I CA 1.479 62.810 61.300 0.052 0.000 1.374 262 I CB -0.735 37.309 38.000 0.073 0.000 1.057 262 I HN 0.328 nan 8.210 nan 0.000 0.413 263 F N 1.077 121.038 119.950 0.018 0.000 2.046 263 F HA -0.248 4.278 4.527 -0.003 0.000 0.297 263 F C 2.283 178.099 175.800 0.026 0.000 1.123 263 F CA 1.777 59.792 58.000 0.025 0.000 1.199 263 F CB -0.651 38.362 39.000 0.023 0.000 0.972 263 F HN -0.058 nan 8.300 nan 0.000 0.474 264 L N -0.501 120.641 121.223 -0.134 0.000 2.129 264 L HA -0.336 4.010 4.340 0.009 0.000 0.212 264 L C 2.459 179.207 176.870 -0.202 0.000 1.087 264 L CA 1.396 56.109 54.840 -0.212 0.000 0.757 264 L CB -1.150 40.889 42.059 -0.033 0.000 0.896 264 L HN 0.339 nan 8.230 nan 0.000 0.434 265 C N -0.803 118.418 119.300 -0.132 0.000 2.514 265 C HA 0.017 4.482 4.460 0.009 0.000 0.271 265 C C 1.929 176.884 174.990 -0.058 0.000 1.399 265 C CA -0.060 58.908 59.018 -0.083 0.000 1.765 265 C CB -0.885 26.794 27.740 -0.101 0.000 1.893 265 C HN 0.584 nan 8.230 nan 0.000 0.531 266 S N 1.369 116.990 115.700 -0.131 0.000 2.593 266 S HA 0.147 4.622 4.470 0.009 0.000 0.269 266 S C 1.176 175.700 174.600 -0.127 0.000 1.334 266 S CA 0.370 58.518 58.200 -0.087 0.000 1.015 266 S CB 0.880 64.039 63.200 -0.068 0.000 0.912 266 S HN 0.578 nan 8.310 nan 0.000 0.541 267 S N 1.666 117.332 115.700 -0.057 0.000 2.469 267 S HA -0.087 4.389 4.470 0.009 0.000 0.238 267 S C 1.412 175.983 174.600 -0.050 0.000 0.998 267 S CA 0.555 58.730 58.200 -0.042 0.000 0.957 267 S CB -0.519 62.668 63.200 -0.021 0.000 0.764 267 S HN 0.773 nan 8.310 nan 0.000 0.514 268 K N 1.345 121.703 120.400 -0.071 0.000 2.280 268 K HA 0.100 4.425 4.320 0.009 0.000 0.202 268 K C 1.638 178.166 176.600 -0.121 0.000 1.047 268 K CA 1.081 57.348 56.287 -0.035 0.000 0.942 268 K CB -0.285 32.264 32.500 0.083 0.000 0.739 268 K HN 0.545 nan 8.250 nan 0.000 0.457 269 A N 1.873 124.502 122.820 -0.319 0.000 2.460 269 A HA 0.006 4.331 4.320 0.009 0.000 0.258 269 A C 1.539 179.064 177.584 -0.098 0.000 1.300 269 A CA -0.201 51.641 52.037 -0.325 0.000 0.913 269 A CB -0.167 18.426 19.000 -0.678 0.000 1.031 269 A HN 0.200 nan 8.150 nan 0.000 0.512 270 K N -1.114 119.273 120.400 -0.022 0.000 2.442 270 K HA -0.134 4.191 4.320 0.009 0.000 0.198 270 K C 0.764 177.431 176.600 0.112 0.000 1.042 270 K CA 1.127 57.436 56.287 0.037 0.000 0.958 270 K CB -0.294 32.236 32.500 0.049 0.000 0.766 270 K HN 0.447 nan 8.250 nan 0.000 0.474 271 Y N 1.507 121.802 120.300 -0.009 0.000 2.457 271 Y HA 0.339 4.893 4.550 0.007 0.000 0.263 271 Y C 0.295 176.200 175.900 0.009 0.000 1.164 271 Y CA -0.842 57.262 58.100 0.007 0.000 1.274 271 Y CB 0.424 38.893 38.460 0.016 0.000 1.097 271 Y HN -0.104 nan 8.280 nan 0.000 0.523 272 I N 0.667 121.245 120.570 0.013 0.000 2.331 272 I HA 0.315 4.490 4.170 0.009 0.000 0.292 272 I C 0.092 176.171 176.117 -0.063 0.000 0.998 272 I CA -0.189 61.100 61.300 -0.018 0.000 1.267 272 I CB 1.422 39.437 38.000 0.026 0.000 1.386 272 I HN -0.113 nan 8.210 nan 0.000 0.476 273 T N 3.227 117.731 114.554 -0.083 0.000 2.885 273 T HA 0.520 4.875 4.350 0.009 0.000 0.322 273 T C 0.335 174.999 174.700 -0.059 0.000 1.387 273 T CA 0.334 62.392 62.100 -0.070 0.000 1.041 273 T CB 1.506 70.324 68.868 -0.083 0.000 1.287 273 T HN 0.976 nan 8.240 nan 0.000 0.491 274 G N 1.886 110.660 108.800 -0.043 0.000 2.162 274 G HA2 -0.201 3.765 3.960 0.009 0.000 0.260 274 G HA3 -0.201 3.765 3.960 0.009 0.000 0.260 274 G C 0.335 175.220 174.900 -0.026 0.000 0.976 274 G CA 1.309 46.388 45.100 -0.035 0.000 0.655 274 G HN 1.499 nan 8.290 nan 0.000 0.533 275 T N -2.562 111.980 114.554 -0.019 0.000 2.940 275 T HA 0.700 5.056 4.350 0.009 0.000 0.288 275 T C 0.085 174.783 174.700 -0.004 0.000 1.045 275 T CA -0.130 61.966 62.100 -0.008 0.000 1.018 275 T CB 2.557 71.428 68.868 0.005 0.000 1.151 275 T HN 0.661 nan 8.240 nan 0.000 0.529 276 C N 1.321 120.622 119.300 0.001 0.000 2.493 276 C HA 0.835 5.300 4.460 0.009 0.000 0.326 276 C C -0.441 174.557 174.990 0.014 0.000 1.200 276 C CA -0.562 58.458 59.018 0.002 0.000 1.739 276 C CB 1.330 29.066 27.740 -0.007 0.000 2.300 276 C HN 0.816 nan 8.230 nan 0.000 0.500 277 V N 3.086 123.012 119.914 0.019 0.000 2.483 277 V HA 0.367 4.492 4.120 0.009 0.000 0.297 277 V C -0.196 175.909 176.094 0.017 0.000 1.027 277 V CA -0.674 61.642 62.300 0.027 0.000 0.855 277 V CB 1.489 33.342 31.823 0.051 0.000 0.995 277 V HN 0.762 nan 8.190 nan 0.000 0.424 278 K N 2.980 123.387 120.400 0.011 0.000 2.249 278 K HA 0.547 4.872 4.320 0.009 0.000 0.280 278 K C -0.850 175.757 176.600 0.013 0.000 1.033 278 K CA -0.332 55.960 56.287 0.008 0.000 0.946 278 K CB 1.815 34.315 32.500 0.001 0.000 1.005 278 K HN 0.468 nan 8.250 nan 0.000 0.469 279 V N 4.150 124.073 119.914 0.016 0.000 2.315 279 V HA 0.063 4.188 4.120 0.009 0.000 0.265 279 V C -0.224 175.884 176.094 0.023 0.000 1.019 279 V CA -0.499 61.812 62.300 0.020 0.000 0.824 279 V CB 0.537 32.374 31.823 0.024 0.000 1.072 279 V HN 0.887 nan 8.190 nan 0.000 0.448 280 D N 1.644 122.058 120.400 0.024 0.000 2.530 280 D HA 0.146 4.791 4.640 0.009 0.000 0.253 280 D C 1.251 177.574 176.300 0.038 0.000 1.338 280 D CA 0.430 54.457 54.000 0.045 0.000 0.806 280 D CB 0.550 41.390 40.800 0.068 0.000 1.160 280 D HN 0.688 nan 8.370 nan 0.000 0.514 281 G N 0.623 109.419 108.800 -0.008 0.000 2.225 281 G HA2 -0.050 3.915 3.960 0.009 0.000 0.267 281 G HA3 -0.050 3.915 3.960 0.009 0.000 0.267 281 G C 1.293 176.160 174.900 -0.054 0.000 1.024 281 G CA 0.819 45.877 45.100 -0.071 0.000 0.784 281 G HN 1.442 nan 8.290 nan 0.000 0.507 282 G N -1.760 107.032 108.800 -0.013 0.000 2.184 282 G HA2 -0.330 3.636 3.960 0.009 0.000 0.264 282 G HA3 -0.330 3.636 3.960 0.009 0.000 0.264 282 G C 1.022 175.963 174.900 0.069 0.000 0.975 282 G CA 1.297 46.397 45.100 0.001 0.000 0.642 282 G HN 1.472 nan 8.290 nan 0.000 0.536 283 Y N 2.672 122.934 120.300 -0.062 0.000 2.193 283 Y HA -0.201 4.354 4.550 0.008 0.000 0.285 283 Y C 2.873 178.747 175.900 -0.044 0.000 1.166 283 Y CA 2.340 60.407 58.100 -0.054 0.000 1.181 283 Y CB -0.607 37.819 38.460 -0.056 0.000 0.976 283 Y HN 0.656 nan 8.280 nan 0.000 0.520 284 S N -0.667 114.966 115.700 -0.112 0.000 2.474 284 S HA -0.130 4.346 4.470 0.009 0.000 0.235 284 S C 1.794 176.319 174.600 -0.125 0.000 0.997 284 S CA 1.153 59.247 58.200 -0.176 0.000 0.949 284 S CB -0.946 62.192 63.200 -0.104 0.000 0.766 284 S HN 0.504 nan 8.310 nan 0.000 0.517 285 L N 2.175 123.354 121.223 -0.072 0.000 2.552 285 L HA 0.102 4.447 4.340 0.009 0.000 0.227 285 L C 1.375 178.214 176.870 -0.051 0.000 1.146 285 L CA 0.450 55.260 54.840 -0.050 0.000 0.858 285 L CB -1.121 40.922 42.059 -0.027 0.000 0.969 285 L HN 0.470 nan 8.230 nan 0.000 0.451 286 T N -0.714 113.794 114.554 -0.077 0.000 2.874 286 T HA 0.547 4.902 4.350 0.009 0.000 0.281 286 T C 0.022 174.677 174.700 -0.075 0.000 0.994 286 T CA -0.814 61.256 62.100 -0.050 0.000 1.015 286 T CB 1.754 70.634 68.868 0.021 0.000 1.028 286 T HN 0.316 nan 8.240 nan 0.000 0.523 287 R N 0.200 120.678 120.500 -0.038 0.000 2.867 287 R HA 0.805 5.151 4.340 0.009 0.000 0.268 287 R C -0.277 176.016 176.300 -0.012 0.000 1.014 287 R CA -1.284 54.795 56.100 -0.036 0.000 0.946 287 R CB 1.222 31.506 30.300 -0.026 0.000 1.208 287 R HN 0.771 nan 8.270 nan 0.000 0.477 288 A N 0.000 122.814 122.820 -0.009 0.000 2.254 288 A HA 0.000 4.325 4.320 0.009 0.000 0.244 288 A CA 0.000 52.041 52.037 0.007 0.000 0.836 288 A CB 0.000 19.004 19.000 0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486