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 3muc_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALIERIDAII VDLPTIRXXX XXXXXXQQQT LVVLRVRCSD GVEGIGEATT DATA SEQUENCE VGGLAYGYES PEGIKANIDA HLAPALIGLA ADNINAAMLK LDKLAKGNTF DATA SEQUENCE AKSGIESALL DAQGKRLGLP VSELLGGRVR DSLEVAWTLA SGDTARDIAE DATA SEQUENCE ARHMLEIRRH RVFKLKIGAN PVEQDLKHVV TIKRELGDSA SVRVDVNQYW DATA SEQUENCE DESQAIRACQ VLGDNGIDLI EQPISRINRG GQVRLNQRTP APIMADESIE DATA SEQUENCE SVEDAFSLAA DGAASIFALK IAKNGGPRAV LRTAQIAEAA GIGLYGGTML DATA SEQUENCE EGSIGTLASA HAFLTLRQLT WGTELFGPLL LTEEIVNEPP QYRDFQLHIP DATA SEQUENCE RTPGLGLTLD EQRLARFAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 5 L N 2.176 123.396 121.223 -0.004 0.000 2.303 5 L HA 0.642 4.985 4.340 0.006 0.000 0.266 5 L C -0.219 176.649 176.870 -0.003 0.000 1.011 5 L CA -0.999 53.840 54.840 -0.003 0.000 0.818 5 L CB 1.920 43.978 42.059 -0.003 0.000 1.326 5 L HN 0.656 nan 8.230 nan 0.000 0.435 6 I N 1.059 121.628 120.570 -0.003 0.000 2.396 6 I HA 0.065 4.239 4.170 0.006 0.000 0.289 6 I C 0.792 176.908 176.117 -0.002 0.000 1.056 6 I CA 0.278 61.576 61.300 -0.003 0.000 1.365 6 I CB 1.033 39.032 38.000 -0.002 0.000 1.407 6 I HN 0.749 nan 8.210 nan 0.000 0.509 7 E N 5.007 125.206 120.200 -0.002 0.000 2.206 7 E HA 0.159 4.513 4.350 0.006 0.000 0.195 7 E C 0.548 177.147 176.600 -0.002 0.000 0.935 7 E CA 0.169 56.568 56.400 -0.002 0.000 0.875 7 E CB 0.713 30.412 29.700 -0.002 0.000 0.841 7 E HN 0.472 nan 8.360 nan 0.000 0.477 8 R N 0.435 120.935 120.500 -0.001 0.000 2.668 8 R HA 0.480 4.824 4.340 0.006 0.000 0.272 8 R C -1.909 174.391 176.300 0.000 0.000 1.019 8 R CA -0.385 55.714 56.100 -0.001 0.000 0.894 8 R CB 1.387 31.686 30.300 -0.001 0.000 1.228 8 R HN -0.091 nan 8.270 nan 0.000 0.460 9 I N 2.983 123.554 120.570 0.001 0.000 2.499 9 I HA 0.342 4.515 4.170 0.006 0.000 0.288 9 I C -1.161 174.959 176.117 0.005 0.000 1.048 9 I CA -0.864 60.438 61.300 0.004 0.000 1.062 9 I CB 2.247 40.251 38.000 0.006 0.000 1.238 9 I HN 0.481 nan 8.210 nan 0.000 0.426 10 D N 5.787 126.191 120.400 0.007 0.000 2.375 10 D HA 0.571 5.215 4.640 0.006 0.000 0.247 10 D C -0.591 175.717 176.300 0.013 0.000 1.061 10 D CA -0.297 53.709 54.000 0.009 0.000 0.834 10 D CB 2.602 43.407 40.800 0.009 0.000 1.247 10 D HN 0.535 nan 8.370 nan 0.000 0.489 11 A N 2.994 125.823 122.820 0.015 0.000 2.273 11 A HA 0.624 4.947 4.320 0.006 0.000 0.315 11 A C -0.311 177.286 177.584 0.022 0.000 1.256 11 A CA -0.596 51.454 52.037 0.021 0.000 0.851 11 A CB 0.189 19.203 19.000 0.024 0.000 1.172 11 A HN 0.534 nan 8.150 nan 0.000 0.508 12 I N 3.433 124.019 120.570 0.026 0.000 2.406 12 I HA 0.338 4.512 4.170 0.006 0.000 0.290 12 I C -0.438 175.700 176.117 0.035 0.000 0.999 12 I CA -0.398 60.920 61.300 0.029 0.000 1.124 12 I CB 1.802 39.821 38.000 0.032 0.000 1.289 12 I HN 0.504 nan 8.210 nan 0.000 0.441 13 I N 6.692 127.283 120.570 0.035 0.000 2.371 13 I HA 0.297 4.470 4.170 0.006 0.000 0.290 13 I C -0.460 175.687 176.117 0.050 0.000 1.028 13 I CA -0.474 60.848 61.300 0.038 0.000 1.345 13 I CB 1.103 39.122 38.000 0.032 0.000 1.407 13 I HN 0.222 nan 8.210 nan 0.000 0.501 14 V N 5.514 125.459 119.914 0.053 0.000 2.588 14 V HA 0.328 4.451 4.120 0.006 0.000 0.304 14 V C -0.640 175.485 176.094 0.052 0.000 1.042 14 V CA -0.821 61.525 62.300 0.075 0.000 0.877 14 V CB 2.127 33.998 31.823 0.080 0.000 0.996 14 V HN 0.596 nan 8.190 nan 0.000 0.425 15 D N 5.285 125.729 120.400 0.073 0.000 2.349 15 D HA 0.546 5.190 4.640 0.006 0.000 0.232 15 D C -0.640 175.629 176.300 -0.051 0.000 1.071 15 D CA -0.098 53.919 54.000 0.028 0.000 0.832 15 D CB 2.414 43.247 40.800 0.056 0.000 1.086 15 D HN 0.301 nan 8.370 nan 0.000 0.504 16 L N 3.606 124.742 121.223 -0.145 0.000 2.334 16 L HA 0.450 4.793 4.340 0.006 0.000 0.273 16 L C -2.239 174.497 176.870 -0.223 0.000 1.013 16 L CA -1.937 52.701 54.840 -0.337 0.000 0.816 16 L CB 2.275 44.154 42.059 -0.301 0.000 1.278 16 L HN 0.072 nan 8.230 nan 0.000 0.431 17 P HA 0.188 nan 4.420 nan 0.000 0.284 17 P C -0.855 176.397 177.300 -0.080 0.000 1.253 17 P CA -0.289 62.742 63.100 -0.115 0.000 0.800 17 P CB 1.432 33.084 31.700 -0.081 0.000 0.961 18 T N -1.153 113.381 114.554 -0.032 0.000 2.937 18 T HA 0.435 4.788 4.350 0.006 0.000 0.283 18 T C 1.523 176.237 174.700 0.023 0.000 1.012 18 T CA -0.864 61.233 62.100 -0.003 0.000 0.997 18 T CB 0.636 69.505 68.868 0.002 0.000 1.136 18 T HN 0.422 nan 8.240 nan 0.000 0.551 19 I N -2.566 118.035 120.570 0.052 0.000 2.928 19 I HA 0.268 4.442 4.170 0.006 0.000 0.266 19 I C 1.358 177.514 176.117 0.064 0.000 1.234 19 I CA -0.151 61.190 61.300 0.070 0.000 1.483 19 I CB -0.199 37.868 38.000 0.112 0.000 1.097 19 I HN 0.364 nan 8.210 nan 0.000 0.455 31 Q N 0.708 120.507 119.800 -0.002 0.000 2.496 31 Q HA 0.579 4.923 4.340 0.006 0.000 0.286 31 Q C -1.595 174.393 176.000 -0.019 0.000 1.103 31 Q CA -0.845 54.949 55.803 -0.015 0.000 0.813 31 Q CB 2.521 31.256 28.738 -0.006 0.000 1.444 31 Q HN 0.435 nan 8.270 nan 0.000 0.443 32 Q N 0.299 120.079 119.800 -0.033 0.000 2.304 32 Q HA 0.390 4.734 4.340 0.006 0.000 0.270 32 Q C -1.691 174.294 176.000 -0.025 0.000 1.035 32 Q CA -0.266 55.518 55.803 -0.031 0.000 0.781 32 Q CB 2.191 30.904 28.738 -0.042 0.000 1.261 32 Q HN 0.552 nan 8.270 nan 0.000 0.444 33 T N 4.521 119.069 114.554 -0.010 0.000 2.767 33 T HA 0.614 4.967 4.350 0.006 0.000 0.284 33 T C -0.798 173.908 174.700 0.009 0.000 0.973 33 T CA -0.420 61.681 62.100 0.003 0.000 0.996 33 T CB 0.390 69.264 68.868 0.010 0.000 0.927 33 T HN 0.410 nan 8.240 nan 0.000 0.456 34 L N 3.122 124.353 121.223 0.014 0.000 2.330 34 L HA 0.648 4.991 4.340 0.006 0.000 0.271 34 L C -0.296 176.594 176.870 0.033 0.000 1.013 34 L CA -0.833 54.021 54.840 0.024 0.000 0.816 34 L CB 1.931 44.000 42.059 0.016 0.000 1.287 34 L HN 0.374 nan 8.230 nan 0.000 0.435 35 V N 2.774 122.712 119.914 0.041 0.000 2.326 35 V HA 0.392 4.516 4.120 0.006 0.000 0.281 35 V C -0.314 175.803 176.094 0.038 0.000 1.015 35 V CA -0.725 61.600 62.300 0.041 0.000 0.823 35 V CB 1.646 33.498 31.823 0.049 0.000 1.009 35 V HN 0.435 nan 8.190 nan 0.000 0.436 36 V N 6.911 126.845 119.914 0.034 0.000 2.461 36 V HA 0.398 4.521 4.120 0.006 0.000 0.275 36 V C -0.071 176.038 176.094 0.025 0.000 1.047 36 V CA -0.339 61.978 62.300 0.029 0.000 0.955 36 V CB 1.434 33.276 31.823 0.031 0.000 0.988 36 V HN 0.582 nan 8.190 nan 0.000 0.471 37 L N 6.461 127.696 121.223 0.020 0.000 2.317 37 L HA 0.620 4.964 4.340 0.006 0.000 0.281 37 L C 0.231 177.107 176.870 0.010 0.000 1.024 37 L CA -0.116 54.734 54.840 0.016 0.000 0.810 37 L CB 1.485 43.553 42.059 0.015 0.000 1.240 37 L HN 0.515 nan 8.230 nan 0.000 0.427 38 R N 2.503 123.008 120.500 0.009 0.000 2.451 38 R HA 0.629 4.972 4.340 0.006 0.000 0.307 38 R C -1.505 174.796 176.300 0.003 0.000 0.965 38 R CA -0.690 55.413 56.100 0.005 0.000 0.865 38 R CB 1.991 32.295 30.300 0.007 0.000 1.174 38 R HN 0.282 nan 8.270 nan 0.000 0.455 39 V N 4.305 124.218 119.914 -0.001 0.000 2.357 39 V HA 0.388 4.511 4.120 0.006 0.000 0.284 39 V C 0.201 176.292 176.094 -0.004 0.000 1.018 39 V CA -0.756 61.543 62.300 -0.002 0.000 0.841 39 V CB 1.381 33.201 31.823 -0.005 0.000 0.991 39 V HN 0.611 nan 8.190 nan 0.000 0.437 40 R N 3.190 123.689 120.500 -0.003 0.000 2.265 40 R HA 0.608 4.952 4.340 0.006 0.000 0.319 40 R C -0.867 175.431 176.300 -0.004 0.000 1.006 40 R CA -0.397 55.700 56.100 -0.003 0.000 0.880 40 R CB 1.308 31.607 30.300 -0.002 0.000 1.077 40 R HN 0.671 nan 8.270 nan 0.000 0.454 41 C N 0.946 120.243 119.300 -0.005 0.000 2.399 41 C HA 0.176 4.639 4.460 0.006 0.000 0.348 41 C C 2.082 177.069 174.990 -0.004 0.000 1.183 41 C CA -0.658 58.357 59.018 -0.005 0.000 2.023 41 C CB 1.727 29.463 27.740 -0.007 0.000 2.361 41 C HN 0.992 nan 8.230 nan 0.000 0.521 42 S N 0.665 116.363 115.700 -0.004 0.000 2.469 42 S HA -0.180 4.293 4.470 0.006 0.000 0.238 42 S C 0.868 175.466 174.600 -0.004 0.000 0.998 42 S CA 1.759 59.957 58.200 -0.003 0.000 0.957 42 S CB -0.470 62.728 63.200 -0.003 0.000 0.764 42 S HN 0.910 nan 8.310 nan 0.000 0.514 43 D N 0.175 120.572 120.400 -0.004 0.000 2.325 43 D HA 0.260 4.904 4.640 0.006 0.000 0.225 43 D C 1.378 177.675 176.300 -0.004 0.000 1.096 43 D CA 0.461 54.458 54.000 -0.004 0.000 0.844 43 D CB -0.585 40.212 40.800 -0.005 0.000 0.925 43 D HN 0.531 nan 8.370 nan 0.000 0.513 44 G N -0.313 108.485 108.800 -0.004 0.000 2.205 44 G HA2 -0.286 3.678 3.960 0.006 0.000 0.261 44 G HA3 -0.286 3.678 3.960 0.006 0.000 0.261 44 G C 0.253 175.150 174.900 -0.005 0.000 0.980 44 G CA 0.287 45.384 45.100 -0.004 0.000 0.632 44 G HN 0.392 nan 8.290 nan 0.000 0.533 45 V N 1.037 120.948 119.914 -0.006 0.000 2.649 45 V HA 0.548 4.671 4.120 0.006 0.000 0.292 45 V C 0.515 176.604 176.094 -0.009 0.000 1.055 45 V CA 0.070 62.365 62.300 -0.008 0.000 1.023 45 V CB 1.760 33.577 31.823 -0.011 0.000 0.992 45 V HN 0.436 nan 8.190 nan 0.000 0.480 46 E N 2.368 122.563 120.200 -0.009 0.000 2.222 46 E HA 0.648 5.002 4.350 0.006 0.000 0.267 46 E C -0.348 176.244 176.600 -0.013 0.000 0.884 46 E CA -0.607 55.788 56.400 -0.009 0.000 0.764 46 E CB 2.040 31.737 29.700 -0.005 0.000 1.169 46 E HN 0.823 nan 8.360 nan 0.000 0.413 47 G N 3.862 112.653 108.800 -0.015 0.000 2.452 47 G HA2 0.571 4.535 3.960 0.006 0.000 0.324 47 G HA3 0.571 4.535 3.960 0.006 0.000 0.324 47 G C -0.486 174.404 174.900 -0.017 0.000 1.214 47 G CA -0.761 44.326 45.100 -0.021 0.000 0.947 47 G HN 0.580 nan 8.290 nan 0.000 0.478 48 I N 0.166 120.724 120.570 -0.020 0.000 2.530 48 I HA 0.945 5.119 4.170 0.006 0.000 0.297 48 I C 0.226 176.332 176.117 -0.018 0.000 1.011 48 I CA -1.028 60.265 61.300 -0.013 0.000 1.107 48 I CB 2.406 40.402 38.000 -0.006 0.000 1.285 48 I HN 0.610 nan 8.210 nan 0.000 0.436 49 G N 3.501 112.295 108.800 -0.010 0.000 2.733 49 G HA2 0.620 4.584 3.960 0.006 0.000 0.288 49 G HA3 0.620 4.584 3.960 0.006 0.000 0.288 49 G C -1.986 172.914 174.900 -0.000 0.000 1.373 49 G CA -0.569 44.524 45.100 -0.012 0.000 0.895 49 G HN 0.814 nan 8.290 nan 0.000 0.479 50 E N -1.036 119.163 120.200 -0.001 0.000 2.308 50 E HA 0.580 4.934 4.350 0.006 0.000 0.275 50 E C -1.293 175.323 176.600 0.027 0.000 0.890 50 E CA -1.008 55.400 56.400 0.013 0.000 0.754 50 E CB 2.139 31.842 29.700 0.005 0.000 1.207 50 E HN 0.750 nan 8.360 nan 0.000 0.426 51 A N 3.141 125.997 122.820 0.060 0.000 2.466 51 A HA 0.577 4.900 4.320 0.006 0.000 0.291 51 A C -0.905 176.771 177.584 0.152 0.000 1.234 51 A CA -0.404 51.706 52.037 0.122 0.000 0.752 51 A CB 1.363 20.445 19.000 0.137 0.000 1.153 51 A HN 0.422 nan 8.150 nan 0.000 0.458 52 T N 1.013 115.678 114.554 0.185 0.000 2.900 52 T HA 0.773 5.127 4.350 0.006 0.000 0.295 52 T C -0.157 174.702 174.700 0.266 0.000 1.044 52 T CA -0.372 61.822 62.100 0.156 0.000 0.995 52 T CB 1.928 70.836 68.868 0.066 0.000 1.072 52 T HN 0.696 nan 8.240 nan 0.000 0.473 53 T N 0.485 115.132 114.554 0.154 0.000 2.804 53 T HA 0.713 5.066 4.350 0.006 0.000 0.290 53 T C -1.505 173.216 174.700 0.035 0.000 1.099 53 T CA -0.466 61.722 62.100 0.147 0.000 1.011 53 T CB 1.338 70.171 68.868 -0.058 0.000 1.291 53 T HN 0.343 nan 8.240 nan 0.000 0.523 54 V N 1.465 121.382 119.914 0.006 0.000 2.495 54 V HA 0.660 4.783 4.120 0.006 0.000 0.298 54 V C 1.104 177.247 176.094 0.082 0.000 1.031 54 V CA 0.112 62.372 62.300 -0.066 0.000 0.871 54 V CB 0.817 32.425 31.823 -0.359 0.000 0.988 54 V HN 1.371 nan 8.190 nan 0.000 0.432 55 G N 3.590 112.435 108.800 0.076 0.000 2.295 55 G HA2 0.074 4.037 3.960 0.006 0.000 0.287 55 G HA3 0.074 4.037 3.960 0.006 0.000 0.287 55 G C 1.120 176.069 174.900 0.081 0.000 1.055 55 G CA 0.823 45.997 45.100 0.123 0.000 0.922 55 G HN 2.129 nan 8.290 nan 0.000 0.503 56 G N -0.661 108.158 108.800 0.032 0.000 2.846 56 G HA2 -0.328 3.635 3.960 0.006 0.000 0.317 56 G HA3 -0.328 3.635 3.960 0.006 0.000 0.317 56 G C 0.976 175.860 174.900 -0.027 0.000 1.210 56 G CA 0.892 45.992 45.100 -0.001 0.000 0.972 56 G HN 1.382 nan 8.290 nan 0.000 0.567 57 L N 1.714 122.922 121.223 -0.025 0.000 2.808 57 L HA 0.539 4.883 4.340 0.006 0.000 0.246 57 L C 2.692 179.519 176.870 -0.072 0.000 1.153 57 L CA 0.780 55.586 54.840 -0.057 0.000 0.956 57 L CB 0.450 42.481 42.059 -0.046 0.000 1.270 57 L HN 0.615 nan 8.230 nan 0.000 0.528 58 A N -0.585 122.214 122.820 -0.036 0.000 2.066 58 A HA -0.073 4.250 4.320 0.006 0.000 0.218 58 A C 1.282 178.684 177.584 -0.303 0.000 1.157 58 A CA 1.272 53.224 52.037 -0.141 0.000 0.670 58 A CB -0.254 18.683 19.000 -0.107 0.000 0.804 58 A HN 0.456 nan 8.150 nan 0.000 0.453 59 Y N -1.158 119.096 120.300 -0.077 0.000 2.682 59 Y HA 0.470 5.023 4.550 0.006 0.000 0.251 59 Y C 0.960 176.802 175.900 -0.098 0.000 1.172 59 Y CA 0.074 58.131 58.100 -0.071 0.000 1.186 59 Y CB 0.781 39.226 38.460 -0.026 0.000 1.216 59 Y HN 0.359 nan 8.280 nan 0.000 0.540 60 G N -2.236 106.506 108.800 -0.096 0.000 2.368 60 G HA2 0.121 4.085 3.960 0.006 0.000 0.293 60 G HA3 0.121 4.085 3.960 0.006 0.000 0.293 60 G C -0.882 173.847 174.900 -0.284 0.000 1.467 60 G CA -0.792 44.179 45.100 -0.216 0.000 0.804 60 G HN -0.067 nan 8.290 nan 0.000 0.535 61 Y N 0.140 120.373 120.300 -0.111 0.000 2.373 61 Y HA 0.154 4.707 4.550 0.005 0.000 0.293 61 Y C 1.519 177.326 175.900 -0.154 0.000 1.129 61 Y CA 1.031 59.073 58.100 -0.097 0.000 1.226 61 Y CB 0.259 38.694 38.460 -0.042 0.000 1.000 61 Y HN 0.389 nan 8.280 nan 0.000 0.549 62 E N 0.353 120.457 120.200 -0.161 0.000 2.175 62 E HA 0.349 4.702 4.350 0.006 0.000 0.278 62 E C -0.260 176.176 176.600 -0.272 0.000 0.969 62 E CA -0.519 55.742 56.400 -0.231 0.000 0.796 62 E CB 1.261 30.776 29.700 -0.308 0.000 1.104 62 E HN 0.080 nan 8.360 nan 0.000 0.395 63 S N 2.032 117.653 115.700 -0.132 0.000 2.681 63 S HA 0.391 4.864 4.470 0.006 0.000 0.299 63 S C -2.094 172.470 174.600 -0.059 0.000 1.113 63 S CA -1.505 56.640 58.200 -0.091 0.000 1.013 63 S CB 1.823 64.996 63.200 -0.045 0.000 1.076 63 S HN 0.126 nan 8.310 nan 0.000 0.534 64 P HA -0.066 nan 4.420 nan 0.000 0.215 64 P C 0.931 178.233 177.300 0.004 0.000 1.153 64 P CA 1.283 64.380 63.100 -0.004 0.000 0.853 64 P CB 0.029 31.732 31.700 0.005 0.000 0.788 65 E N -0.816 119.384 120.200 0.001 0.000 2.072 65 E HA -0.088 4.265 4.350 0.006 0.000 0.191 65 E C 2.286 178.892 176.600 0.010 0.000 0.985 65 E CA 1.564 57.968 56.400 0.008 0.000 0.801 65 E CB -1.382 28.322 29.700 0.006 0.000 0.750 65 E HN 0.199 nan 8.360 nan 0.000 0.452 66 G N 0.583 109.385 108.800 0.004 0.000 2.402 66 G HA2 -0.224 3.739 3.960 0.006 0.000 0.216 66 G HA3 -0.224 3.739 3.960 0.006 0.000 0.216 66 G C 1.641 176.555 174.900 0.022 0.000 1.162 66 G CA 0.690 45.797 45.100 0.011 0.000 0.777 66 G HN 0.158 nan 8.290 nan 0.000 0.539 67 I N 0.446 121.025 120.570 0.015 0.000 2.163 67 I HA -0.177 3.996 4.170 0.006 0.000 0.243 67 I C 2.707 178.849 176.117 0.042 0.000 1.085 67 I CA 1.665 62.987 61.300 0.036 0.000 1.347 67 I CB -0.138 37.886 38.000 0.041 0.000 1.044 67 I HN 0.160 nan 8.210 nan 0.000 0.408 68 K N 1.166 121.585 120.400 0.032 0.000 2.057 68 K HA -0.174 4.150 4.320 0.006 0.000 0.206 68 K C 2.210 178.827 176.600 0.027 0.000 1.050 68 K CA 1.446 57.750 56.287 0.029 0.000 0.935 68 K CB -0.144 32.370 32.500 0.022 0.000 0.715 68 K HN 0.279 nan 8.250 nan 0.000 0.439 69 A N 1.652 124.489 122.820 0.028 0.000 1.908 69 A HA -0.192 4.131 4.320 0.006 0.000 0.218 69 A C 1.833 179.446 177.584 0.048 0.000 1.181 69 A CA 1.819 53.873 52.037 0.028 0.000 0.627 69 A CB -0.635 18.385 19.000 0.033 0.000 0.818 69 A HN 0.404 nan 8.150 nan 0.000 0.445 70 N N -0.198 118.553 118.700 0.085 0.000 2.270 70 N HA -0.017 4.727 4.740 0.006 0.000 0.181 70 N C 1.687 177.265 175.510 0.115 0.000 1.016 70 N CA 1.183 54.328 53.050 0.158 0.000 0.870 70 N CB -0.293 38.274 38.487 0.133 0.000 0.979 70 N HN 0.562 nan 8.380 nan 0.000 0.431 71 I N 1.261 121.870 120.570 0.065 0.000 2.202 71 I HA -0.224 3.949 4.170 0.006 0.000 0.242 71 I C 1.496 177.624 176.117 0.017 0.000 1.091 71 I CA 1.117 62.444 61.300 0.046 0.000 1.368 71 I CB -0.146 37.876 38.000 0.038 0.000 1.058 71 I HN -0.044 nan 8.210 nan 0.000 0.410 72 D N 1.033 121.433 120.400 -0.000 0.000 2.117 72 D HA -0.126 4.517 4.640 0.006 0.000 0.197 72 D C 2.126 178.380 176.300 -0.077 0.000 0.987 72 D CA 1.611 55.595 54.000 -0.028 0.000 0.829 72 D CB -0.091 40.694 40.800 -0.024 0.000 0.961 72 D HN 0.350 nan 8.370 nan 0.000 0.460 73 A N -0.404 122.333 122.820 -0.138 0.000 1.984 73 A HA -0.047 4.277 4.320 0.006 0.000 0.214 73 A C 1.612 178.879 177.584 -0.528 0.000 1.173 73 A CA 0.893 52.719 52.037 -0.351 0.000 0.673 73 A CB -0.070 18.647 19.000 -0.472 0.000 0.830 73 A HN 0.253 nan 8.150 nan 0.000 0.453 74 H N -1.480 117.593 119.070 0.004 0.000 2.176 74 H HA 0.256 4.816 4.556 0.006 0.000 0.228 74 H C 1.969 177.299 175.328 0.004 0.000 0.879 74 H CA 0.562 56.612 56.048 0.003 0.000 1.027 74 H CB -0.204 29.560 29.762 0.002 0.000 1.356 74 H HN 0.287 nan 8.280 nan 0.000 0.425 75 L N 0.920 122.225 121.223 0.136 0.000 2.005 75 L HA -0.040 4.304 4.340 0.006 0.000 0.207 75 L C 2.892 179.788 176.870 0.044 0.000 1.072 75 L CA 1.262 56.149 54.840 0.078 0.000 0.744 75 L CB -0.629 41.471 42.059 0.068 0.000 0.895 75 L HN 0.171 nan 8.230 nan 0.000 0.433 76 A N 0.597 123.434 122.820 0.029 0.000 1.883 76 A HA -0.123 4.201 4.320 0.006 0.000 0.217 76 A C 0.068 177.657 177.584 0.008 0.000 1.186 76 A CA 1.732 53.778 52.037 0.014 0.000 0.624 76 A CB -1.867 17.136 19.000 0.006 0.000 0.822 76 A HN 0.278 nan 8.150 nan 0.000 0.444 77 P HA -0.116 nan 4.420 nan 0.000 0.219 77 P C 1.477 178.782 177.300 0.009 0.000 1.146 77 P CA 1.740 64.839 63.100 -0.001 0.000 0.808 77 P CB -0.072 31.620 31.700 -0.013 0.000 0.779 78 A N -1.333 121.498 122.820 0.019 0.000 2.119 78 A HA -0.051 4.273 4.320 0.006 0.000 0.217 78 A C 1.963 179.555 177.584 0.014 0.000 1.153 78 A CA 1.087 53.136 52.037 0.020 0.000 0.692 78 A CB -1.152 17.866 19.000 0.030 0.000 0.799 78 A HN 0.167 nan 8.150 nan 0.000 0.458 79 L N -0.248 120.982 121.223 0.012 0.000 2.470 79 L HA 0.181 4.524 4.340 0.006 0.000 0.219 79 L C -0.068 176.805 176.870 0.004 0.000 1.071 79 L CA -0.361 54.484 54.840 0.008 0.000 0.850 79 L CB -0.128 41.936 42.059 0.008 0.000 1.040 79 L HN 0.152 nan 8.230 nan 0.000 0.475 80 I N 1.849 122.421 120.570 0.003 0.000 2.752 80 I HA 0.048 4.221 4.170 0.006 0.000 0.286 80 I C 1.383 177.500 176.117 0.001 0.000 1.180 80 I CA 1.251 62.551 61.300 0.001 0.000 1.404 80 I CB -0.449 37.550 38.000 -0.001 0.000 1.389 80 I HN 0.417 nan 8.210 nan 0.000 0.549 81 G N 5.638 114.438 108.800 -0.000 0.000 2.253 81 G HA2 -0.177 3.787 3.960 0.006 0.000 0.209 81 G HA3 -0.177 3.787 3.960 0.006 0.000 0.209 81 G C 0.221 175.121 174.900 -0.000 0.000 0.997 81 G CA -0.525 44.575 45.100 -0.000 0.000 0.640 81 G HN 0.440 nan 8.290 nan 0.000 0.496 82 L N 1.478 122.701 121.223 0.000 0.000 2.439 82 L HA 0.684 5.027 4.340 0.006 0.000 0.261 82 L C 1.326 178.195 176.870 -0.001 0.000 1.153 82 L CA -0.409 54.431 54.840 -0.000 0.000 0.808 82 L CB 1.044 43.104 42.059 0.001 0.000 1.126 82 L HN 0.324 nan 8.230 nan 0.000 0.460 83 A N 1.211 124.030 122.820 -0.002 0.000 2.522 83 A HA 0.343 4.666 4.320 0.006 0.000 0.256 83 A C 1.043 178.625 177.584 -0.004 0.000 1.086 83 A CA 0.362 52.397 52.037 -0.003 0.000 0.763 83 A CB 0.413 19.411 19.000 -0.003 0.000 1.024 83 A HN 0.935 nan 8.150 nan 0.000 0.502 84 A N 2.295 125.112 122.820 -0.005 0.000 2.066 84 A HA -0.078 4.245 4.320 0.006 0.000 0.218 84 A C 1.492 179.070 177.584 -0.009 0.000 1.157 84 A CA 1.441 53.474 52.037 -0.007 0.000 0.670 84 A CB -0.282 18.713 19.000 -0.008 0.000 0.804 84 A HN 0.883 nan 8.150 nan 0.000 0.453 85 D N -1.214 119.181 120.400 -0.008 0.000 2.340 85 D HA -0.053 4.591 4.640 0.006 0.000 0.220 85 D C 0.109 176.404 176.300 -0.007 0.000 1.039 85 D CA 0.063 54.058 54.000 -0.008 0.000 0.866 85 D CB -0.241 40.554 40.800 -0.008 0.000 0.913 85 D HN 0.252 nan 8.370 nan 0.000 0.523 86 N N 1.195 119.892 118.700 -0.006 0.000 2.936 86 N HA 0.176 4.919 4.740 0.006 0.000 0.243 86 N C 0.924 176.431 175.510 -0.005 0.000 1.149 86 N CA -0.366 52.681 53.050 -0.005 0.000 0.914 86 N CB 0.526 39.011 38.487 -0.004 0.000 1.179 86 N HN 0.078 nan 8.380 nan 0.000 0.502 87 I N 1.051 121.617 120.570 -0.007 0.000 2.315 87 I HA -0.229 3.945 4.170 0.006 0.000 0.248 87 I C 2.073 178.186 176.117 -0.005 0.000 1.117 87 I CA 0.600 61.895 61.300 -0.008 0.000 1.404 87 I CB -0.084 37.909 38.000 -0.012 0.000 1.071 87 I HN 0.389 nan 8.210 nan 0.000 0.419 88 N N 1.507 120.204 118.700 -0.004 0.000 2.043 88 N HA -0.183 4.561 4.740 0.006 0.000 0.193 88 N C 1.864 177.373 175.510 -0.002 0.000 1.037 88 N CA 2.018 55.067 53.050 -0.003 0.000 0.851 88 N CB -0.195 38.291 38.487 -0.002 0.000 1.027 88 N HN 0.318 nan 8.380 nan 0.000 0.422 89 A N 0.197 123.015 122.820 -0.002 0.000 1.908 89 A HA 0.015 4.339 4.320 0.006 0.000 0.218 89 A C 2.349 179.933 177.584 -0.000 0.000 1.181 89 A CA 2.105 54.141 52.037 -0.001 0.000 0.627 89 A CB -1.226 17.773 19.000 -0.001 0.000 0.818 89 A HN 0.464 nan 8.150 nan 0.000 0.445 90 A N -0.998 121.821 122.820 -0.001 0.000 1.873 90 A HA -0.084 4.240 4.320 0.006 0.000 0.215 90 A C 2.127 179.712 177.584 0.002 0.000 1.186 90 A CA 1.980 54.018 52.037 0.001 0.000 0.616 90 A CB -0.432 18.568 19.000 -0.000 0.000 0.823 90 A HN 0.419 nan 8.150 nan 0.000 0.442 91 M N -0.493 119.107 119.600 0.001 0.000 2.254 91 M HA 0.090 4.574 4.480 0.006 0.000 0.265 91 M C 2.042 178.343 176.300 0.002 0.000 1.066 91 M CA 0.933 56.234 55.300 0.002 0.000 1.123 91 M CB -1.359 31.241 32.600 -0.000 0.000 1.388 91 M HN 0.356 nan 8.290 nan 0.000 0.425 92 L N -0.316 120.907 121.223 0.000 0.000 2.093 92 L HA -0.189 4.154 4.340 0.006 0.000 0.208 92 L C 2.584 179.454 176.870 -0.000 0.000 1.085 92 L CA 1.030 55.870 54.840 -0.001 0.000 0.755 92 L CB -0.510 41.547 42.059 -0.002 0.000 0.904 92 L HN 0.322 nan 8.230 nan 0.000 0.435 93 K N 0.677 121.078 120.400 0.002 0.000 2.057 93 K HA -0.177 4.146 4.320 0.006 0.000 0.207 93 K C 2.124 178.727 176.600 0.005 0.000 1.049 93 K CA 1.249 57.538 56.287 0.003 0.000 0.931 93 K CB -0.046 32.457 32.500 0.005 0.000 0.714 93 K HN 0.234 nan 8.250 nan 0.000 0.440 94 L N 0.911 122.138 121.223 0.007 0.000 2.131 94 L HA -0.203 4.141 4.340 0.006 0.000 0.210 94 L C 1.816 178.689 176.870 0.004 0.000 1.092 94 L CA 1.077 55.923 54.840 0.010 0.000 0.759 94 L CB -0.420 41.647 42.059 0.014 0.000 0.903 94 L HN 0.230 nan 8.230 nan 0.000 0.435 95 D N -0.150 120.251 120.400 0.001 0.000 2.224 95 D HA -0.148 4.495 4.640 0.006 0.000 0.205 95 D C 2.128 178.423 176.300 -0.009 0.000 0.965 95 D CA 0.939 54.937 54.000 -0.004 0.000 0.852 95 D CB 0.118 40.916 40.800 -0.004 0.000 0.947 95 D HN 0.203 nan 8.370 nan 0.000 0.494 96 K N -0.151 120.245 120.400 -0.006 0.000 2.167 96 K HA -0.016 4.308 4.320 0.006 0.000 0.203 96 K C 1.403 177.997 176.600 -0.011 0.000 1.052 96 K CA 0.489 56.771 56.287 -0.008 0.000 0.956 96 K CB 0.259 32.756 32.500 -0.005 0.000 0.735 96 K HN 0.050 nan 8.250 nan 0.000 0.451 97 L N -0.566 120.652 121.223 -0.008 0.000 2.556 97 L HA 0.276 4.620 4.340 0.006 0.000 0.226 97 L C 0.342 177.193 176.870 -0.032 0.000 1.089 97 L CA -0.047 54.785 54.840 -0.013 0.000 0.864 97 L CB 0.711 42.773 42.059 0.005 0.000 1.067 97 L HN -0.075 nan 8.230 nan 0.000 0.477 98 A N -0.179 122.624 122.820 -0.027 0.000 2.359 98 A HA 0.664 4.987 4.320 0.006 0.000 0.303 98 A C -0.560 177.001 177.584 -0.038 0.000 1.066 98 A CA -0.662 51.350 52.037 -0.042 0.000 0.730 98 A CB 1.047 20.032 19.000 -0.026 0.000 1.211 98 A HN -0.153 nan 8.150 nan 0.000 0.439 99 K N 1.476 121.843 120.400 -0.056 0.000 2.205 99 K HA 0.553 4.876 4.320 0.006 0.000 0.279 99 K C 1.181 177.744 176.600 -0.061 0.000 1.027 99 K CA 1.053 57.306 56.287 -0.057 0.000 0.932 99 K CB 1.155 33.611 32.500 -0.072 0.000 1.032 99 K HN 1.572 nan 8.250 nan 0.000 0.466 100 G N 3.311 112.083 108.800 -0.048 0.000 2.583 100 G HA2 -0.398 3.565 3.960 0.006 0.000 0.292 100 G HA3 -0.398 3.565 3.960 0.006 0.000 0.292 100 G C -0.099 174.808 174.900 0.012 0.000 1.203 100 G CA 0.335 45.415 45.100 -0.034 0.000 0.987 100 G HN 0.841 nan 8.290 nan 0.000 0.554 101 N N -0.022 118.700 118.700 0.037 0.000 2.740 101 N HA -0.254 4.489 4.740 0.006 0.000 0.248 101 N C 1.542 177.131 175.510 0.131 0.000 1.062 101 N CA 1.867 54.968 53.050 0.086 0.000 0.704 101 N CB -1.315 37.199 38.487 0.044 0.000 0.968 101 N HN 1.485 nan 8.380 nan 0.000 0.547 102 T N -3.395 111.266 114.554 0.178 0.000 2.833 102 T HA -0.106 4.247 4.350 0.006 0.000 0.269 102 T C 1.548 176.327 174.700 0.132 0.000 1.054 102 T CA 0.941 63.121 62.100 0.134 0.000 1.135 102 T CB -0.281 68.647 68.868 0.100 0.000 0.869 102 T HN 0.217 nan 8.240 nan 0.000 0.466 103 F N 2.440 122.414 119.950 0.040 0.000 2.113 103 F HA 0.242 4.772 4.527 0.005 0.000 0.297 103 F C 3.010 178.823 175.800 0.022 0.000 1.103 103 F CA 0.609 58.628 58.000 0.032 0.000 1.248 103 F CB -1.146 37.878 39.000 0.039 0.000 0.999 103 F HN 0.266 nan 8.300 nan 0.000 0.475 104 A N -0.075 122.884 122.820 0.232 0.000 1.902 104 A HA -0.210 4.114 4.320 0.006 0.000 0.217 104 A C 2.213 179.846 177.584 0.081 0.000 1.181 104 A CA 1.756 53.870 52.037 0.129 0.000 0.623 104 A CB -0.668 18.395 19.000 0.105 0.000 0.818 104 A HN 0.336 nan 8.150 nan 0.000 0.443 105 K N -0.498 119.945 120.400 0.072 0.000 2.097 105 K HA -0.098 4.226 4.320 0.006 0.000 0.206 105 K C 2.416 179.026 176.600 0.016 0.000 1.049 105 K CA 1.294 57.604 56.287 0.038 0.000 0.933 105 K CB -0.203 32.316 32.500 0.032 0.000 0.717 105 K HN 0.435 nan 8.250 nan 0.000 0.442 106 S N 0.110 115.814 115.700 0.007 0.000 2.368 106 S HA -0.108 4.365 4.470 0.006 0.000 0.225 106 S C 2.025 176.614 174.600 -0.019 0.000 1.030 106 S CA 1.499 59.681 58.200 -0.030 0.000 0.999 106 S CB -0.406 62.743 63.200 -0.085 0.000 0.844 106 S HN 0.499 nan 8.310 nan 0.000 0.459 107 G N 1.256 110.062 108.800 0.010 0.000 2.402 107 G HA2 -0.072 3.892 3.960 0.006 0.000 0.216 107 G HA3 -0.072 3.892 3.960 0.006 0.000 0.216 107 G C 1.407 176.309 174.900 0.003 0.000 1.162 107 G CA 0.782 45.889 45.100 0.011 0.000 0.777 107 G HN 0.552 nan 8.290 nan 0.000 0.539 108 I N 0.390 120.967 120.570 0.011 0.000 2.179 108 I HA -0.165 4.009 4.170 0.006 0.000 0.242 108 I C 2.675 178.788 176.117 -0.007 0.000 1.088 108 I CA 1.569 62.872 61.300 0.006 0.000 1.357 108 I CB -0.196 37.813 38.000 0.014 0.000 1.051 108 I HN 0.272 nan 8.210 nan 0.000 0.409 109 E N 0.609 120.803 120.200 -0.011 0.000 2.110 109 E HA -0.194 4.160 4.350 0.006 0.000 0.193 109 E C 2.250 178.830 176.600 -0.033 0.000 0.988 109 E CA 1.425 57.812 56.400 -0.020 0.000 0.804 109 E CB 0.129 29.816 29.700 -0.022 0.000 0.745 109 E HN 0.360 nan 8.360 nan 0.000 0.458 110 S N 0.279 115.956 115.700 -0.039 0.000 2.368 110 S HA -0.173 4.300 4.470 0.006 0.000 0.225 110 S C 1.977 176.547 174.600 -0.051 0.000 1.030 110 S CA 1.029 59.197 58.200 -0.054 0.000 0.999 110 S CB -0.193 62.976 63.200 -0.052 0.000 0.844 110 S HN 0.473 nan 8.310 nan 0.000 0.459 111 A N 1.339 124.139 122.820 -0.034 0.000 1.898 111 A HA 0.073 4.396 4.320 0.006 0.000 0.216 111 A C 2.097 179.662 177.584 -0.031 0.000 1.181 111 A CA 0.959 52.979 52.037 -0.029 0.000 0.620 111 A CB -0.653 18.338 19.000 -0.015 0.000 0.819 111 A HN 0.443 nan 8.150 nan 0.000 0.442 112 L N -0.718 120.489 121.223 -0.027 0.000 2.083 112 L HA -0.156 4.187 4.340 0.006 0.000 0.209 112 L C 2.516 179.364 176.870 -0.035 0.000 1.083 112 L CA 0.936 55.760 54.840 -0.025 0.000 0.752 112 L CB -0.526 41.522 42.059 -0.019 0.000 0.899 112 L HN 0.360 nan 8.230 nan 0.000 0.433 113 L N -0.387 120.808 121.223 -0.047 0.000 2.093 113 L HA -0.218 4.125 4.340 0.006 0.000 0.208 113 L C 2.246 179.068 176.870 -0.079 0.000 1.085 113 L CA 1.163 55.966 54.840 -0.062 0.000 0.755 113 L CB -0.421 41.594 42.059 -0.073 0.000 0.904 113 L HN 0.282 nan 8.230 nan 0.000 0.435 114 D N 0.053 120.404 120.400 -0.082 0.000 2.084 114 D HA -0.183 4.461 4.640 0.006 0.000 0.194 114 D C 2.172 178.435 176.300 -0.062 0.000 0.990 114 D CA 1.478 55.425 54.000 -0.089 0.000 0.826 114 D CB 0.116 40.870 40.800 -0.076 0.000 0.971 114 D HN 0.216 nan 8.370 nan 0.000 0.453 115 A N -0.078 122.715 122.820 -0.044 0.000 1.883 115 A HA -0.224 4.099 4.320 0.006 0.000 0.217 115 A C 2.225 179.791 177.584 -0.031 0.000 1.186 115 A CA 2.096 54.114 52.037 -0.032 0.000 0.624 115 A CB -0.989 17.997 19.000 -0.024 0.000 0.822 115 A HN 0.348 nan 8.150 nan 0.000 0.444 116 Q N -0.178 119.602 119.800 -0.034 0.000 2.167 116 Q HA -0.006 4.337 4.340 0.006 0.000 0.202 116 Q C 1.840 177.820 176.000 -0.032 0.000 0.970 116 Q CA 1.873 57.659 55.803 -0.029 0.000 0.855 116 Q CB -0.783 27.938 28.738 -0.028 0.000 0.911 116 Q HN 0.518 nan 8.270 nan 0.000 0.438 117 G N 0.090 108.862 108.800 -0.046 0.000 2.394 117 G HA2 -0.205 3.758 3.960 0.006 0.000 0.215 117 G HA3 -0.205 3.758 3.960 0.006 0.000 0.215 117 G C 1.254 176.132 174.900 -0.036 0.000 1.165 117 G CA 0.600 45.670 45.100 -0.049 0.000 0.784 117 G HN 0.327 nan 8.290 nan 0.000 0.535 118 K N -0.101 120.277 120.400 -0.036 0.000 2.097 118 K HA 0.011 4.334 4.320 0.006 0.000 0.205 118 K C 2.514 179.103 176.600 -0.018 0.000 1.050 118 K CA 0.806 57.078 56.287 -0.025 0.000 0.938 118 K CB -0.099 32.386 32.500 -0.024 0.000 0.718 118 K HN 0.182 nan 8.250 nan 0.000 0.442 119 R N 1.144 121.633 120.500 -0.018 0.000 2.073 119 R HA -0.074 4.269 4.340 0.006 0.000 0.234 119 R C 1.773 178.067 176.300 -0.011 0.000 1.134 119 R CA 1.257 57.349 56.100 -0.014 0.000 0.952 119 R CB -0.051 30.241 30.300 -0.014 0.000 0.850 119 R HN 0.135 nan 8.270 nan 0.000 0.433 120 L N -0.540 120.675 121.223 -0.013 0.000 2.567 120 L HA 0.266 4.610 4.340 0.006 0.000 0.225 120 L C 1.041 177.907 176.870 -0.008 0.000 1.119 120 L CA 0.407 55.241 54.840 -0.010 0.000 0.871 120 L CB 0.436 42.489 42.059 -0.010 0.000 1.036 120 L HN 0.609 nan 8.230 nan 0.000 0.459 121 G N 1.082 109.876 108.800 -0.010 0.000 2.160 121 G HA2 -0.268 3.696 3.960 0.006 0.000 0.251 121 G HA3 -0.268 3.696 3.960 0.006 0.000 0.251 121 G C -0.038 174.859 174.900 -0.004 0.000 1.008 121 G CA 0.112 45.208 45.100 -0.007 0.000 0.724 121 G HN 0.253 nan 8.290 nan 0.000 0.514 122 L N -0.537 120.682 121.223 -0.008 0.000 2.333 122 L HA 0.570 4.913 4.340 0.006 0.000 0.269 122 L C -2.272 174.593 176.870 -0.008 0.000 1.010 122 L CA -2.682 52.157 54.840 -0.002 0.000 0.818 122 L CB 2.244 44.302 42.059 -0.001 0.000 1.306 122 L HN -0.177 nan 8.230 nan 0.000 0.430 123 P HA 0.076 nan 4.420 nan 0.000 0.274 123 P C 0.824 178.118 177.300 -0.010 0.000 1.231 123 P CA -0.394 62.724 63.100 0.029 0.000 0.790 123 P CB 0.997 32.781 31.700 0.140 0.000 0.951 124 V N 1.815 121.625 119.914 -0.172 0.000 2.453 124 V HA -0.270 3.854 4.120 0.006 0.000 0.252 124 V C 2.207 178.313 176.094 0.020 0.000 1.068 124 V CA 2.754 64.962 62.300 -0.154 0.000 1.070 124 V CB -1.480 30.134 31.823 -0.349 0.000 0.664 124 V HN 0.708 nan 8.190 nan 0.000 0.461 125 S N -0.047 115.786 115.700 0.221 0.000 2.399 125 S HA -0.212 4.262 4.470 0.006 0.000 0.231 125 S C 1.751 176.396 174.600 0.076 0.000 1.022 125 S CA 1.337 59.635 58.200 0.163 0.000 0.983 125 S CB -0.353 62.941 63.200 0.157 0.000 0.803 125 S HN 0.632 nan 8.310 nan 0.000 0.480 126 E N 1.666 121.906 120.200 0.065 0.000 2.158 126 E HA 0.152 4.506 4.350 0.006 0.000 0.191 126 E C 2.118 178.729 176.600 0.020 0.000 0.982 126 E CA 0.474 56.895 56.400 0.035 0.000 0.823 126 E CB -0.575 29.142 29.700 0.029 0.000 0.766 126 E HN 0.528 nan 8.360 nan 0.000 0.468 127 L N 0.273 121.503 121.223 0.011 0.000 2.141 127 L HA -0.085 4.258 4.340 0.006 0.000 0.209 127 L C 2.090 178.962 176.870 0.004 0.000 1.094 127 L CA 0.709 55.549 54.840 -0.001 0.000 0.763 127 L CB -0.258 41.790 42.059 -0.018 0.000 0.908 127 L HN 0.075 nan 8.230 nan 0.000 0.437 128 L N -0.850 120.380 121.223 0.012 0.000 2.627 128 L HA 0.115 4.458 4.340 0.006 0.000 0.233 128 L C 1.441 178.324 176.870 0.021 0.000 1.144 128 L CA 0.640 55.489 54.840 0.016 0.000 0.892 128 L CB -0.230 41.841 42.059 0.021 0.000 1.039 128 L HN 0.471 nan 8.230 nan 0.000 0.442 129 G N -0.875 107.936 108.800 0.020 0.000 2.617 129 G HA2 -0.003 3.961 3.960 0.006 0.000 0.197 129 G HA3 -0.003 3.961 3.960 0.006 0.000 0.197 129 G C 0.464 175.376 174.900 0.020 0.000 1.017 129 G CA -0.348 44.764 45.100 0.019 0.000 0.713 129 G HN 0.720 nan 8.290 nan 0.000 0.481 130 G N 0.046 108.860 108.800 0.024 0.000 2.634 130 G HA2 0.528 4.492 3.960 0.006 0.000 0.568 130 G HA3 0.528 4.492 3.960 0.006 0.000 0.568 130 G C -0.357 174.556 174.900 0.022 0.000 1.495 130 G CA 0.299 45.413 45.100 0.022 0.000 0.903 130 G HN 1.297 nan 8.290 nan 0.000 0.646 131 R N 0.744 121.254 120.500 0.018 0.000 2.490 131 R HA 0.613 4.957 4.340 0.006 0.000 0.278 131 R C 0.904 177.207 176.300 0.006 0.000 1.069 131 R CA 0.002 56.107 56.100 0.009 0.000 1.080 131 R CB 1.430 31.726 30.300 -0.006 0.000 1.030 131 R HN 1.207 nan 8.270 nan 0.000 0.491 132 V N -1.472 118.445 119.914 0.005 0.000 3.528 132 V HA 0.260 4.383 4.120 0.006 0.000 0.294 132 V C 0.381 176.472 176.094 -0.004 0.000 1.404 132 V CA -0.042 62.259 62.300 0.002 0.000 1.065 132 V CB -1.094 30.732 31.823 0.004 0.000 0.904 132 V HN 0.927 nan 8.190 nan 0.000 0.435 133 R N -1.472 119.022 120.500 -0.010 0.000 2.733 133 R HA 0.507 4.851 4.340 0.006 0.000 0.272 133 R C -1.101 175.182 176.300 -0.030 0.000 1.029 133 R CA -0.445 55.645 56.100 -0.017 0.000 0.888 133 R CB 1.131 31.419 30.300 -0.020 0.000 1.251 133 R HN -0.018 nan 8.270 nan 0.000 0.464 134 D N 0.080 120.461 120.400 -0.031 0.000 2.469 134 D HA 0.122 4.766 4.640 0.006 0.000 0.213 134 D C -0.434 175.820 176.300 -0.075 0.000 1.135 134 D CA 0.476 54.452 54.000 -0.040 0.000 0.834 134 D CB 1.050 41.850 40.800 0.000 0.000 1.009 134 D HN 0.574 nan 8.370 nan 0.000 0.507 135 S N -0.025 115.609 115.700 -0.111 0.000 2.588 135 S HA 0.708 5.181 4.470 0.006 0.000 0.275 135 S C -0.891 173.611 174.600 -0.163 0.000 1.130 135 S CA -0.840 57.217 58.200 -0.238 0.000 0.855 135 S CB 2.332 65.258 63.200 -0.457 0.000 1.116 135 S HN 0.001 nan 8.310 nan 0.000 0.472 136 L N 1.056 122.178 121.223 -0.168 0.000 2.408 136 L HA 0.602 4.945 4.340 0.006 0.000 0.268 136 L C -0.378 176.472 176.870 -0.032 0.000 0.986 136 L CA -0.778 54.024 54.840 -0.062 0.000 0.820 136 L CB 2.045 44.104 42.059 0.001 0.000 1.303 136 L HN 0.817 nan 8.230 nan 0.000 0.411 137 E N 2.040 122.246 120.200 0.010 0.000 2.384 137 E HA 0.329 4.682 4.350 0.006 0.000 0.266 137 E C -0.985 175.690 176.600 0.125 0.000 1.012 137 E CA -0.300 56.139 56.400 0.065 0.000 0.901 137 E CB 1.052 30.782 29.700 0.049 0.000 0.967 137 E HN 0.326 nan 8.360 nan 0.000 0.435 138 V N 2.072 122.113 119.914 0.212 0.000 2.487 138 V HA 0.864 4.988 4.120 0.006 0.000 0.298 138 V C 0.050 176.351 176.094 0.345 0.000 1.028 138 V CA -0.659 61.835 62.300 0.324 0.000 0.860 138 V CB 1.128 33.248 31.823 0.496 0.000 0.991 138 V HN 0.797 nan 8.190 nan 0.000 0.427 139 A N 5.636 128.603 122.820 0.246 0.000 2.271 139 A HA 0.737 5.060 4.320 0.006 0.000 0.288 139 A C -0.599 176.876 177.584 -0.182 0.000 1.094 139 A CA -0.697 51.382 52.037 0.069 0.000 0.828 139 A CB 1.095 20.185 19.000 0.150 0.000 1.091 139 A HN 1.274 nan 8.150 nan 0.000 0.493 140 W N 1.019 121.923 121.300 -0.660 0.000 2.839 140 W HA 0.424 5.088 4.660 0.006 0.000 0.334 140 W C -1.372 174.835 176.519 -0.520 0.000 1.064 140 W CA -0.377 56.376 57.345 -0.987 0.000 1.236 140 W CB 2.013 30.850 29.460 -1.038 0.000 1.405 140 W HN 0.611 nan 8.180 nan 0.000 0.478 141 T N 6.523 120.281 114.554 -1.326 0.000 2.729 141 T HA 0.317 4.671 4.350 0.006 0.000 0.296 141 T C 0.177 174.445 174.700 -0.720 0.000 0.928 141 T CA -0.216 61.450 62.100 -0.724 0.000 1.045 141 T CB 0.518 69.107 68.868 -0.466 0.000 0.902 141 T HN 0.207 nan 8.240 nan 0.000 0.500 142 L N 3.187 124.264 121.223 -0.243 0.000 2.283 142 L HA 0.461 4.805 4.340 0.006 0.000 0.287 142 L C 0.995 177.830 176.870 -0.058 0.000 1.073 142 L CA -0.479 54.313 54.840 -0.079 0.000 0.822 142 L CB 0.560 42.629 42.059 0.017 0.000 1.186 142 L HN 0.775 nan 8.230 nan 0.000 0.436 143 A N 1.156 123.935 122.820 -0.069 0.000 2.589 143 A HA 0.095 4.418 4.320 0.006 0.000 0.283 143 A C 1.695 179.281 177.584 0.004 0.000 1.187 143 A CA 0.283 52.300 52.037 -0.034 0.000 0.957 143 A CB 0.102 19.055 19.000 -0.077 0.000 1.175 143 A HN 0.713 nan 8.150 nan 0.000 0.532 144 S N -1.286 114.433 115.700 0.032 0.000 2.474 144 S HA 0.233 4.706 4.470 0.006 0.000 0.235 144 S C 1.769 176.376 174.600 0.011 0.000 0.997 144 S CA 1.481 59.701 58.200 0.032 0.000 0.949 144 S CB -0.320 62.911 63.200 0.050 0.000 0.766 144 S HN 1.883 nan 8.310 nan 0.000 0.517 145 G N 0.961 109.759 108.800 -0.003 0.000 2.320 145 G HA2 -0.307 3.657 3.960 0.006 0.000 0.242 145 G HA3 -0.307 3.657 3.960 0.006 0.000 0.242 145 G C -0.138 174.708 174.900 -0.090 0.000 1.033 145 G CA 0.298 45.351 45.100 -0.079 0.000 0.620 145 G HN 0.754 nan 8.290 nan 0.000 0.517 146 D N 0.340 120.742 120.400 0.002 0.000 2.274 146 D HA 0.627 5.270 4.640 0.006 0.000 0.239 146 D C 1.743 178.111 176.300 0.113 0.000 1.104 146 D CA 0.570 54.589 54.000 0.032 0.000 0.840 146 D CB 0.970 41.785 40.800 0.026 0.000 1.100 146 D HN 0.030 nan 8.370 nan 0.000 0.477 147 T N 2.545 117.201 114.554 0.170 0.000 2.684 147 T HA -0.195 4.159 4.350 0.006 0.000 0.267 147 T C 1.886 176.634 174.700 0.080 0.000 1.036 147 T CA 1.441 63.667 62.100 0.211 0.000 1.148 147 T CB -0.284 68.716 68.868 0.220 0.000 0.863 147 T HN 0.547 nan 8.240 nan 0.000 0.436 148 A N 1.485 124.339 122.820 0.056 0.000 1.902 148 A HA -0.083 4.240 4.320 0.006 0.000 0.217 148 A C 2.417 180.014 177.584 0.021 0.000 1.181 148 A CA 1.442 53.495 52.037 0.027 0.000 0.623 148 A CB -0.524 18.489 19.000 0.022 0.000 0.818 148 A HN 0.374 nan 8.150 nan 0.000 0.443 149 R N -0.589 119.931 120.500 0.032 0.000 2.075 149 R HA -0.103 4.240 4.340 0.006 0.000 0.232 149 R C 1.588 177.908 176.300 0.032 0.000 1.126 149 R CA 1.404 57.523 56.100 0.031 0.000 0.963 149 R CB -0.258 30.065 30.300 0.038 0.000 0.858 149 R HN 0.475 nan 8.270 nan 0.000 0.435 150 D N 0.535 120.960 120.400 0.042 0.000 2.097 150 D HA -0.147 4.497 4.640 0.006 0.000 0.195 150 D C 1.848 178.113 176.300 -0.059 0.000 0.989 150 D CA 1.173 55.184 54.000 0.019 0.000 0.827 150 D CB -0.123 40.709 40.800 0.053 0.000 0.966 150 D HN 0.223 nan 8.370 nan 0.000 0.456 151 I N 1.065 121.600 120.570 -0.059 0.000 2.286 151 I HA -0.249 3.925 4.170 0.006 0.000 0.248 151 I C 2.448 178.521 176.117 -0.074 0.000 1.115 151 I CA 0.962 62.207 61.300 -0.091 0.000 1.392 151 I CB -0.161 37.806 38.000 -0.056 0.000 1.065 151 I HN -0.077 nan 8.210 nan 0.000 0.418 152 A N 0.180 122.983 122.820 -0.029 0.000 1.898 152 A HA -0.246 4.077 4.320 0.006 0.000 0.216 152 A C 2.319 179.914 177.584 0.018 0.000 1.181 152 A CA 1.767 53.801 52.037 -0.006 0.000 0.620 152 A CB -0.584 18.416 19.000 -0.000 0.000 0.819 152 A HN 0.453 nan 8.150 nan 0.000 0.442 153 E N -0.297 119.918 120.200 0.025 0.000 2.110 153 E HA -0.103 4.250 4.350 0.006 0.000 0.193 153 E C 2.115 178.733 176.600 0.030 0.000 0.988 153 E CA 0.899 57.352 56.400 0.088 0.000 0.804 153 E CB -0.203 29.586 29.700 0.148 0.000 0.745 153 E HN 0.561 nan 8.360 nan 0.000 0.458 154 A N 1.227 123.942 122.820 -0.174 0.000 1.898 154 A HA -0.133 4.191 4.320 0.006 0.000 0.216 154 A C 2.096 179.578 177.584 -0.170 0.000 1.181 154 A CA 0.934 52.647 52.037 -0.540 0.000 0.620 154 A CB -0.301 18.131 19.000 -0.946 0.000 0.819 154 A HN 0.101 nan 8.150 nan 0.000 0.442 155 R N -1.026 119.439 120.500 -0.060 0.000 2.096 155 R HA -0.145 4.199 4.340 0.006 0.000 0.235 155 R C 2.104 178.468 176.300 0.106 0.000 1.127 155 R CA 1.716 57.836 56.100 0.035 0.000 0.968 155 R CB -0.905 29.413 30.300 0.030 0.000 0.861 155 R HN 0.804 nan 8.270 nan 0.000 0.440 156 H N 1.021 120.095 119.070 0.006 0.000 2.299 156 H HA -0.000 4.559 4.556 0.006 0.000 0.302 156 H C 1.933 177.278 175.328 0.029 0.000 1.078 156 H CA 1.701 57.755 56.048 0.009 0.000 1.323 156 H CB -0.026 29.730 29.762 -0.009 0.000 1.381 156 H HN -0.084 nan 8.280 nan 0.000 0.498 157 M N -0.201 119.360 119.600 -0.066 0.000 2.213 157 M HA -0.111 4.373 4.480 0.006 0.000 0.263 157 M C 2.443 178.793 176.300 0.083 0.000 1.062 157 M CA 1.057 56.321 55.300 -0.060 0.000 1.105 157 M CB -0.872 31.850 32.600 0.204 0.000 1.385 157 M HN 0.331 nan 8.290 nan 0.000 0.417 158 L N -0.535 120.819 121.223 0.218 0.000 2.072 158 L HA -0.163 4.180 4.340 0.006 0.000 0.205 158 L C 2.526 179.481 176.870 0.142 0.000 1.079 158 L CA 1.021 56.033 54.840 0.286 0.000 0.752 158 L CB -0.437 41.787 42.059 0.275 0.000 0.906 158 L HN 0.339 nan 8.230 nan 0.000 0.436 159 E N 0.941 121.173 120.200 0.053 0.000 2.038 159 E HA -0.249 4.105 4.350 0.006 0.000 0.195 159 E C 1.953 178.514 176.600 -0.065 0.000 1.000 159 E CA 1.666 58.075 56.400 0.016 0.000 0.803 159 E CB -0.084 29.645 29.700 0.048 0.000 0.750 159 E HN 0.635 nan 8.360 nan 0.000 0.448 160 I N -2.035 118.428 120.570 -0.177 0.000 3.646 160 I HA 0.154 4.328 4.170 0.006 0.000 0.301 160 I C 0.032 175.976 176.117 -0.288 0.000 1.276 160 I CA 0.004 61.169 61.300 -0.225 0.000 1.254 160 I CB -0.107 37.704 38.000 -0.314 0.000 1.020 160 I HN 0.028 nan 8.210 nan 0.000 0.473 161 R N 0.763 121.077 120.500 -0.310 0.000 3.516 161 R HA -0.206 4.137 4.340 0.006 0.000 0.271 161 R C 1.293 177.080 176.300 -0.855 0.000 1.098 161 R CA 0.801 56.465 56.100 -0.728 0.000 0.732 161 R CB -1.814 28.035 30.300 -0.753 0.000 1.152 161 R HN 0.573 nan 8.270 nan 0.000 0.455 162 R N -0.186 120.021 120.500 -0.488 0.000 2.105 162 R HA 0.097 4.440 4.340 0.006 0.000 0.214 162 R C 0.295 176.236 176.300 -0.599 0.000 1.091 162 R CA 0.791 56.549 56.100 -0.569 0.000 1.007 162 R CB 0.423 30.344 30.300 -0.633 0.000 0.912 162 R HN 0.276 nan 8.270 nan 0.000 0.450 163 H N -0.992 118.148 119.070 0.116 0.000 2.930 163 H HA 0.249 4.808 4.556 0.006 0.000 0.371 163 H C -0.330 175.031 175.328 0.055 0.000 1.169 163 H CA -0.589 55.510 56.048 0.085 0.000 1.157 163 H CB 1.839 31.488 29.762 -0.189 0.000 1.789 163 H HN 0.141 nan 8.280 nan 0.000 0.547 164 R N 0.155 120.573 120.500 -0.136 0.000 2.538 164 R HA 0.390 4.734 4.340 0.006 0.000 0.372 164 R C -1.024 175.029 176.300 -0.412 0.000 0.950 164 R CA -0.090 55.833 56.100 -0.294 0.000 1.168 164 R CB 0.602 30.543 30.300 -0.597 0.000 1.542 164 R HN 0.092 nan 8.270 nan 0.000 0.536 165 V N 2.062 121.610 119.914 -0.610 0.000 2.531 165 V HA 0.522 4.646 4.120 0.006 0.000 0.301 165 V C -1.312 174.381 176.094 -0.669 0.000 1.034 165 V CA -0.607 61.461 62.300 -0.387 0.000 0.865 165 V CB 1.475 33.234 31.823 -0.107 0.000 0.995 165 V HN 0.070 nan 8.190 nan 0.000 0.424 166 F N 2.984 122.975 119.950 0.069 0.000 2.540 166 F HA 0.638 5.168 4.527 0.006 0.000 0.317 166 F C 0.046 175.840 175.800 -0.010 0.000 1.104 166 F CA -0.803 57.217 58.000 0.034 0.000 0.913 166 F CB 2.050 41.081 39.000 0.051 0.000 1.170 166 F HN 0.273 nan 8.300 nan 0.000 0.450 167 K N 3.590 124.055 120.400 0.108 0.000 2.292 167 K HA 0.753 5.076 4.320 0.006 0.000 0.257 167 K C -1.716 174.889 176.600 0.008 0.000 0.940 167 K CA -0.535 55.770 56.287 0.029 0.000 0.811 167 K CB 1.278 33.782 32.500 0.007 0.000 1.120 167 K HN 0.700 nan 8.250 nan 0.000 0.428 168 L N 4.231 125.460 121.223 0.010 0.000 2.333 168 L HA 0.438 4.781 4.340 0.006 0.000 0.280 168 L C -0.281 176.597 176.870 0.014 0.000 1.004 168 L CA -0.868 53.988 54.840 0.028 0.000 0.820 168 L CB 1.782 43.868 42.059 0.045 0.000 1.247 168 L HN 0.435 nan 8.230 nan 0.000 0.416 169 K N 5.707 126.121 120.400 0.023 0.000 2.262 169 K HA 0.532 4.855 4.320 0.006 0.000 0.282 169 K C -0.511 176.114 176.600 0.041 0.000 1.066 169 K CA -0.204 56.089 56.287 0.010 0.000 0.901 169 K CB 1.328 33.840 32.500 0.020 0.000 1.089 169 K HN 0.547 nan 8.250 nan 0.000 0.476 170 I N -2.892 117.680 120.570 0.003 0.000 3.445 170 I HA 0.711 4.884 4.170 0.006 0.000 0.303 170 I C 0.734 176.865 176.117 0.023 0.000 1.129 170 I CA -0.778 60.546 61.300 0.041 0.000 0.989 170 I CB 2.098 40.145 38.000 0.080 0.000 1.314 170 I HN 0.643 nan 8.210 nan 0.000 0.488 171 G N 0.609 109.466 108.800 0.094 0.000 2.218 171 G HA2 -0.197 3.767 3.960 0.006 0.000 0.216 171 G HA3 -0.197 3.767 3.960 0.006 0.000 0.216 171 G C 0.784 175.761 174.900 0.129 0.000 0.994 171 G CA 0.433 45.615 45.100 0.137 0.000 0.637 171 G HN 1.247 nan 8.290 nan 0.000 0.505 172 A N -0.256 122.589 122.820 0.042 0.000 2.195 172 A HA 0.573 4.897 4.320 0.006 0.000 0.210 172 A C 0.917 178.477 177.584 -0.041 0.000 1.165 172 A CA 1.390 53.360 52.037 -0.113 0.000 0.806 172 A CB -0.024 18.907 19.000 -0.116 0.000 0.847 172 A HN 0.550 nan 8.150 nan 0.000 0.482 173 N N -0.677 118.041 118.700 0.030 0.000 2.525 173 N HA 0.508 5.252 4.740 0.006 0.000 0.288 173 N C -3.032 172.521 175.510 0.073 0.000 1.242 173 N CA -1.760 51.307 53.050 0.029 0.000 0.905 173 N CB 0.471 38.967 38.487 0.015 0.000 1.258 173 N HN -0.161 nan 8.380 nan 0.000 0.551 174 P HA -0.023 nan 4.420 nan 0.000 0.265 174 P C 0.688 178.034 177.300 0.077 0.000 1.193 174 P CA -0.055 63.074 63.100 0.049 0.000 0.765 174 P CB 0.589 32.301 31.700 0.020 0.000 0.823 175 V N 3.758 123.711 119.914 0.065 0.000 2.252 175 V HA -0.321 3.803 4.120 0.006 0.000 0.255 175 V C 2.272 178.388 176.094 0.036 0.000 1.071 175 V CA 2.422 64.745 62.300 0.039 0.000 1.050 175 V CB -1.058 30.658 31.823 -0.179 0.000 0.654 175 V HN 0.711 nan 8.190 nan 0.000 0.448 176 E N 0.370 120.571 120.200 0.001 0.000 2.265 176 E HA -0.298 4.056 4.350 0.006 0.000 0.196 176 E C 2.051 178.675 176.600 0.040 0.000 0.996 176 E CA 1.644 58.048 56.400 0.008 0.000 0.832 176 E CB -0.412 29.282 29.700 -0.010 0.000 0.756 176 E HN 0.776 nan 8.360 nan 0.000 0.491 177 Q N 0.610 120.440 119.800 0.050 0.000 2.096 177 Q HA -0.115 4.229 4.340 0.006 0.000 0.197 177 Q C 1.420 177.478 176.000 0.096 0.000 0.964 177 Q CA 1.317 57.153 55.803 0.056 0.000 0.838 177 Q CB 0.185 28.943 28.738 0.035 0.000 0.906 177 Q HN 0.136 nan 8.270 nan 0.000 0.444 178 D N 0.393 120.870 120.400 0.129 0.000 2.144 178 D HA -0.114 4.530 4.640 0.006 0.000 0.200 178 D C 1.960 178.391 176.300 0.218 0.000 0.978 178 D CA 0.799 54.915 54.000 0.194 0.000 0.833 178 D CB 0.001 40.950 40.800 0.248 0.000 0.961 178 D HN 0.300 nan 8.370 nan 0.000 0.470 179 L N 0.568 121.890 121.223 0.165 0.000 2.056 179 L HA -0.132 4.211 4.340 0.006 0.000 0.207 179 L C 2.509 179.436 176.870 0.096 0.000 1.078 179 L CA 0.991 55.905 54.840 0.123 0.000 0.749 179 L CB -0.350 41.749 42.059 0.067 0.000 0.901 179 L HN -0.020 nan 8.230 nan 0.000 0.433 180 K N -0.537 119.920 120.400 0.094 0.000 2.026 180 K HA -0.250 4.074 4.320 0.006 0.000 0.208 180 K C 2.283 178.945 176.600 0.105 0.000 1.048 180 K CA 1.372 57.706 56.287 0.079 0.000 0.929 180 K CB -0.226 32.315 32.500 0.069 0.000 0.713 180 K HN 0.384 nan 8.250 nan 0.000 0.439 181 H N 0.116 119.207 119.070 0.034 0.000 2.290 181 H HA -0.123 4.436 4.556 0.006 0.000 0.298 181 H C 1.891 177.237 175.328 0.029 0.000 1.087 181 H CA 2.081 58.146 56.048 0.029 0.000 1.291 181 H CB 0.042 29.825 29.762 0.034 0.000 1.369 181 H HN 0.057 nan 8.280 nan 0.000 0.492 182 V N 0.834 120.713 119.914 -0.060 0.000 2.343 182 V HA -0.210 3.914 4.120 0.006 0.000 0.247 182 V C 2.948 178.998 176.094 -0.074 0.000 1.051 182 V CA 1.374 63.602 62.300 -0.120 0.000 1.036 182 V CB -0.465 31.368 31.823 0.016 0.000 0.654 182 V HN 0.277 nan 8.190 nan 0.000 0.451 183 V N -0.131 119.772 119.914 -0.018 0.000 2.515 183 V HA -0.231 3.893 4.120 0.006 0.000 0.250 183 V C 2.538 178.619 176.094 -0.022 0.000 1.058 183 V CA 2.437 64.732 62.300 -0.009 0.000 1.064 183 V CB -0.910 30.920 31.823 0.011 0.000 0.675 183 V HN 0.608 nan 8.190 nan 0.000 0.461 184 T N 0.288 114.823 114.554 -0.031 0.000 2.777 184 T HA -0.074 4.280 4.350 0.006 0.000 0.266 184 T C 1.835 176.502 174.700 -0.055 0.000 1.040 184 T CA 1.570 63.652 62.100 -0.030 0.000 1.141 184 T CB -0.228 68.633 68.868 -0.013 0.000 0.868 184 T HN 0.344 nan 8.240 nan 0.000 0.444 185 I N 0.784 121.289 120.570 -0.109 0.000 2.226 185 I HA -0.137 4.036 4.170 0.006 0.000 0.245 185 I C 2.519 178.596 176.117 -0.068 0.000 1.100 185 I CA 1.075 62.303 61.300 -0.119 0.000 1.374 185 I CB -0.198 37.679 38.000 -0.205 0.000 1.057 185 I HN 0.095 nan 8.210 nan 0.000 0.413 186 K N 1.360 121.733 120.400 -0.046 0.000 2.155 186 K HA -0.143 4.181 4.320 0.006 0.000 0.203 186 K C 2.159 178.757 176.600 -0.004 0.000 1.052 186 K CA 1.244 57.525 56.287 -0.010 0.000 0.948 186 K CB -0.228 32.273 32.500 0.001 0.000 0.728 186 K HN 0.091 nan 8.250 nan 0.000 0.448 187 R N 0.370 120.863 120.500 -0.011 0.000 2.075 187 R HA -0.082 4.261 4.340 0.006 0.000 0.232 187 R C 1.492 177.790 176.300 -0.004 0.000 1.126 187 R CA 1.619 57.716 56.100 -0.004 0.000 0.963 187 R CB -0.044 30.253 30.300 -0.005 0.000 0.858 187 R HN 0.195 nan 8.270 nan 0.000 0.435 188 E N 0.412 120.605 120.200 -0.013 0.000 2.158 188 E HA -0.116 4.237 4.350 0.006 0.000 0.191 188 E C 2.069 178.664 176.600 -0.008 0.000 0.982 188 E CA 0.764 57.157 56.400 -0.012 0.000 0.823 188 E CB 0.094 29.782 29.700 -0.020 0.000 0.766 188 E HN 0.433 nan 8.360 nan 0.000 0.468 189 L N -0.135 121.083 121.223 -0.009 0.000 2.209 189 L HA 0.062 4.406 4.340 0.006 0.000 0.207 189 L C 1.590 178.476 176.870 0.026 0.000 1.094 189 L CA 0.586 55.431 54.840 0.008 0.000 0.790 189 L CB -0.623 41.443 42.059 0.012 0.000 0.932 189 L HN 0.176 nan 8.230 nan 0.000 0.447 190 G N 0.811 109.624 108.800 0.022 0.000 2.550 190 G HA2 -0.338 3.625 3.960 0.006 0.000 0.277 190 G HA3 -0.338 3.625 3.960 0.006 0.000 0.277 190 G C 0.142 175.062 174.900 0.032 0.000 1.190 190 G CA 0.313 45.428 45.100 0.024 0.000 0.971 190 G HN 0.289 nan 8.290 nan 0.000 0.559 191 D N 1.193 121.609 120.400 0.027 0.000 2.349 191 D HA 0.133 4.777 4.640 0.006 0.000 0.224 191 D C 2.502 178.817 176.300 0.025 0.000 1.029 191 D CA 1.282 55.297 54.000 0.025 0.000 0.879 191 D CB -0.042 40.767 40.800 0.015 0.000 0.906 191 D HN 0.566 nan 8.370 nan 0.000 0.528 192 S N -0.557 115.166 115.700 0.038 0.000 2.461 192 S HA 0.238 4.711 4.470 0.006 0.000 0.228 192 S C 0.959 175.597 174.600 0.063 0.000 1.005 192 S CA 0.028 58.255 58.200 0.044 0.000 0.942 192 S CB 0.410 63.646 63.200 0.060 0.000 0.776 192 S HN 0.165 nan 8.310 nan 0.000 0.514 193 A N 0.707 123.587 122.820 0.101 0.000 2.515 193 A HA 0.766 5.089 4.320 0.006 0.000 0.296 193 A C -0.499 177.159 177.584 0.123 0.000 1.094 193 A CA -0.557 51.576 52.037 0.161 0.000 0.718 193 A CB 1.612 20.856 19.000 0.407 0.000 1.307 193 A HN 0.251 nan 8.150 nan 0.000 0.408 194 S N 0.198 115.959 115.700 0.102 0.000 2.457 194 S HA 0.595 5.068 4.470 0.006 0.000 0.289 194 S C -0.819 173.862 174.600 0.135 0.000 1.163 194 S CA -0.379 57.877 58.200 0.093 0.000 1.078 194 S CB 0.406 63.648 63.200 0.070 0.000 0.987 194 S HN 0.885 nan 8.310 nan 0.000 0.482 195 V N 6.344 126.325 119.914 0.112 0.000 2.448 195 V HA 0.633 4.756 4.120 0.006 0.000 0.295 195 V C -0.169 175.951 176.094 0.044 0.000 1.025 195 V CA -0.737 61.627 62.300 0.106 0.000 0.859 195 V CB 1.564 33.434 31.823 0.079 0.000 0.988 195 V HN 0.910 nan 8.190 nan 0.000 0.431 196 R N 2.368 122.882 120.500 0.024 0.000 2.837 196 R HA 0.878 5.221 4.340 0.006 0.000 0.271 196 R C -0.981 175.292 176.300 -0.045 0.000 0.993 196 R CA -0.725 55.348 56.100 -0.045 0.000 0.931 196 R CB 2.448 32.688 30.300 -0.100 0.000 1.206 196 R HN 0.646 nan 8.270 nan 0.000 0.474 197 V N -2.276 117.590 119.914 -0.080 0.000 3.046 197 V HA 0.718 4.842 4.120 0.006 0.000 0.316 197 V C -1.143 174.873 176.094 -0.130 0.000 1.104 197 V CA -0.713 61.542 62.300 -0.076 0.000 1.006 197 V CB 2.231 34.024 31.823 -0.050 0.000 1.058 197 V HN 0.702 nan 8.190 nan 0.000 0.440 198 D N 0.765 121.082 120.400 -0.139 0.000 2.736 198 D HA 0.471 5.114 4.640 0.006 0.000 0.243 198 D C 0.096 176.245 176.300 -0.251 0.000 1.304 198 D CA -0.271 53.622 54.000 -0.177 0.000 0.934 198 D CB 2.197 42.928 40.800 -0.114 0.000 1.382 198 D HN 0.380 nan 8.370 nan 0.000 0.571 199 V N 2.746 122.428 119.914 -0.386 0.000 3.608 199 V HA 0.086 4.210 4.120 0.006 0.000 0.269 199 V C 0.954 176.680 176.094 -0.613 0.000 1.245 199 V CA -0.171 61.782 62.300 -0.579 0.000 1.138 199 V CB -0.928 30.284 31.823 -1.019 0.000 0.841 199 V HN 0.738 nan 8.190 nan 0.000 0.451 200 N N 1.635 120.029 118.700 -0.509 0.000 2.714 200 N HA -0.295 4.448 4.740 0.006 0.000 0.252 200 N C 0.570 175.621 175.510 -0.766 0.000 1.014 200 N CA 1.167 53.851 53.050 -0.609 0.000 0.735 200 N CB -0.840 37.231 38.487 -0.692 0.000 0.924 200 N HN 0.811 nan 8.380 nan 0.000 0.540 201 Q N -3.774 115.757 119.800 -0.449 0.000 2.362 201 Q HA -0.283 4.060 4.340 0.006 0.000 0.220 201 Q C 0.088 176.014 176.000 -0.124 0.000 0.713 201 Q CA 1.430 57.081 55.803 -0.253 0.000 1.345 201 Q CB -1.404 27.223 28.738 -0.185 0.000 1.570 201 Q HN 0.581 nan 8.270 nan 0.000 0.701 202 Y N -1.392 118.806 120.300 -0.170 0.000 2.509 202 Y HA -0.075 4.479 4.550 0.006 0.000 0.293 202 Y C 1.139 177.074 175.900 0.058 0.000 1.133 202 Y CA 0.462 58.497 58.100 -0.109 0.000 1.283 202 Y CB 0.160 38.527 38.460 -0.155 0.000 1.001 202 Y HN 0.197 nan 8.280 nan 0.000 0.555 203 W N 1.584 122.955 121.300 0.118 0.000 2.436 203 W HA 0.333 4.995 4.660 0.004 0.000 0.347 203 W C 0.003 176.544 176.519 0.038 0.000 1.136 203 W CA -1.701 55.683 57.345 0.066 0.000 1.286 203 W CB 0.481 29.966 29.460 0.041 0.000 1.253 203 W HN 0.011 nan 8.180 nan 0.000 0.617 204 D N -1.212 119.343 120.400 0.259 0.000 2.387 204 D HA 0.091 4.735 4.640 0.006 0.000 0.255 204 D C 0.791 177.164 176.300 0.120 0.000 1.081 204 D CA -0.533 53.553 54.000 0.143 0.000 0.994 204 D CB 0.819 41.669 40.800 0.083 0.000 1.127 204 D HN 0.532 nan 8.370 nan 0.000 0.513 205 E N -0.250 119.997 120.200 0.078 0.000 2.130 205 E HA -0.266 4.087 4.350 0.006 0.000 0.196 205 E C 1.603 178.210 176.600 0.012 0.000 0.998 205 E CA 1.662 58.094 56.400 0.053 0.000 0.806 205 E CB -0.011 29.710 29.700 0.036 0.000 0.738 205 E HN 0.536 nan 8.360 nan 0.000 0.459 206 S N -0.145 115.553 115.700 -0.003 0.000 2.402 206 S HA -0.204 4.270 4.470 0.006 0.000 0.229 206 S C 1.886 176.433 174.600 -0.087 0.000 1.021 206 S CA 1.124 59.302 58.200 -0.035 0.000 0.974 206 S CB -0.192 62.992 63.200 -0.027 0.000 0.800 206 S HN 0.323 nan 8.310 nan 0.000 0.484 207 Q N 0.983 120.713 119.800 -0.116 0.000 2.137 207 Q HA 0.259 4.602 4.340 0.006 0.000 0.198 207 Q C 2.584 178.323 176.000 -0.435 0.000 0.960 207 Q CA 1.061 56.693 55.803 -0.285 0.000 0.847 207 Q CB -0.445 28.085 28.738 -0.347 0.000 0.915 207 Q HN 0.737 nan 8.270 nan 0.000 0.448 208 A N 0.932 123.612 122.820 -0.234 0.000 1.972 208 A HA -0.160 4.164 4.320 0.006 0.000 0.219 208 A C 2.013 179.527 177.584 -0.116 0.000 1.169 208 A CA 0.909 52.867 52.037 -0.131 0.000 0.635 208 A CB -0.607 18.516 19.000 0.205 0.000 0.810 208 A HN 0.292 nan 8.150 nan 0.000 0.446 209 I N -0.905 119.611 120.570 -0.091 0.000 2.113 209 I HA -0.327 3.846 4.170 0.006 0.000 0.242 209 I C 2.776 178.841 176.117 -0.086 0.000 1.064 209 I CA 2.122 63.383 61.300 -0.065 0.000 1.320 209 I CB -0.250 37.718 38.000 -0.053 0.000 1.028 209 I HN 0.368 nan 8.210 nan 0.000 0.406 210 R N 0.638 121.060 120.500 -0.131 0.000 2.093 210 R HA -0.061 4.283 4.340 0.006 0.000 0.224 210 R C 2.360 178.571 176.300 -0.149 0.000 1.101 210 R CA 1.160 57.186 56.100 -0.124 0.000 0.979 210 R CB -0.167 30.056 30.300 -0.128 0.000 0.877 210 R HN 0.353 nan 8.270 nan 0.000 0.441 211 A N 0.464 123.123 122.820 -0.269 0.000 1.902 211 A HA -0.180 4.144 4.320 0.006 0.000 0.217 211 A C 2.374 179.907 177.584 -0.084 0.000 1.181 211 A CA 1.567 53.420 52.037 -0.306 0.000 0.623 211 A CB -0.883 17.579 19.000 -0.897 0.000 0.818 211 A HN 0.555 nan 8.150 nan 0.000 0.443 212 C N -1.447 117.834 119.300 -0.031 0.000 2.435 212 C HA -0.037 4.426 4.460 0.006 0.000 0.279 212 C C 2.816 177.816 174.990 0.017 0.000 1.321 212 C CA 1.308 60.358 59.018 0.054 0.000 1.752 212 C CB -0.956 26.823 27.740 0.063 0.000 1.959 212 C HN 0.769 nan 8.230 nan 0.000 0.500 213 Q N 0.880 120.672 119.800 -0.013 0.000 2.046 213 Q HA -0.102 4.242 4.340 0.006 0.000 0.200 213 Q C 2.124 178.119 176.000 -0.008 0.000 0.975 213 Q CA 1.912 57.707 55.803 -0.013 0.000 0.836 213 Q CB -0.340 28.383 28.738 -0.025 0.000 0.896 213 Q HN 0.445 nan 8.270 nan 0.000 0.428 214 V N 0.564 120.469 119.914 -0.015 0.000 2.295 214 V HA -0.265 3.858 4.120 0.006 0.000 0.246 214 V C 2.303 178.404 176.094 0.012 0.000 1.049 214 V CA 1.770 64.066 62.300 -0.006 0.000 1.024 214 V CB -0.614 31.199 31.823 -0.016 0.000 0.648 214 V HN 0.379 nan 8.190 nan 0.000 0.447 215 L N 0.277 121.518 121.223 0.030 0.000 2.017 215 L HA -0.078 4.265 4.340 0.006 0.000 0.208 215 L C 2.673 179.558 176.870 0.024 0.000 1.073 215 L CA 1.815 56.681 54.840 0.043 0.000 0.745 215 L CB -1.207 40.901 42.059 0.082 0.000 0.894 215 L HN 0.473 nan 8.230 nan 0.000 0.432 216 G N -0.527 108.284 108.800 0.018 0.000 2.422 216 G HA2 -0.233 3.730 3.960 0.006 0.000 0.218 216 G HA3 -0.233 3.730 3.960 0.006 0.000 0.218 216 G C 1.112 176.017 174.900 0.009 0.000 1.146 216 G CA 0.751 45.857 45.100 0.009 0.000 0.769 216 G HN 0.302 nan 8.290 nan 0.000 0.547 217 D N 0.442 120.847 120.400 0.008 0.000 2.312 217 D HA -0.021 4.623 4.640 0.006 0.000 0.211 217 D C 1.346 177.651 176.300 0.009 0.000 0.964 217 D CA 0.426 54.430 54.000 0.007 0.000 0.877 217 D CB -0.028 40.774 40.800 0.003 0.000 0.924 217 D HN 0.242 nan 8.370 nan 0.000 0.515 218 N N -0.138 118.569 118.700 0.011 0.000 2.321 218 N HA 0.155 4.898 4.740 0.006 0.000 0.242 218 N C 0.822 176.341 175.510 0.014 0.000 1.141 218 N CA 0.211 53.268 53.050 0.012 0.000 0.864 218 N CB 1.407 39.901 38.487 0.012 0.000 1.100 218 N HN 0.104 nan 8.380 nan 0.000 0.510 219 G N 1.057 109.867 108.800 0.017 0.000 2.143 219 G HA2 -0.269 3.695 3.960 0.006 0.000 0.249 219 G HA3 -0.269 3.695 3.960 0.006 0.000 0.249 219 G C 0.002 174.916 174.900 0.024 0.000 0.981 219 G CA -0.281 44.833 45.100 0.022 0.000 0.665 219 G HN 0.243 nan 8.290 nan 0.000 0.528 220 I N 1.645 122.224 120.570 0.015 0.000 2.471 220 I HA 0.257 4.430 4.170 0.006 0.000 0.286 220 I C 1.291 177.402 176.117 -0.011 0.000 1.079 220 I CA -0.436 60.867 61.300 0.006 0.000 1.398 220 I CB 1.059 39.061 38.000 0.003 0.000 1.403 220 I HN 0.021 nan 8.210 nan 0.000 0.530 221 D N 5.304 125.698 120.400 -0.010 0.000 2.178 221 D HA -0.000 4.643 4.640 0.006 0.000 0.202 221 D C 0.177 176.345 176.300 -0.221 0.000 0.974 221 D CA 1.415 55.400 54.000 -0.025 0.000 0.841 221 D CB 0.050 40.913 40.800 0.104 0.000 0.953 221 D HN 0.385 nan 8.370 nan 0.000 0.478 222 L N -2.858 118.206 121.223 -0.265 0.000 2.622 222 L HA 0.500 4.844 4.340 0.006 0.000 0.258 222 L C -1.429 175.290 176.870 -0.253 0.000 0.996 222 L CA -0.946 53.664 54.840 -0.383 0.000 0.858 222 L CB 1.651 43.267 42.059 -0.738 0.000 1.449 222 L HN -0.291 nan 8.230 nan 0.000 0.411 223 I N 1.337 121.775 120.570 -0.219 0.000 2.382 223 I HA 0.441 4.614 4.170 0.006 0.000 0.285 223 I C -0.352 175.657 176.117 -0.180 0.000 1.007 223 I CA -0.278 60.934 61.300 -0.147 0.000 1.142 223 I CB 1.733 39.704 38.000 -0.048 0.000 1.289 223 I HN 0.783 nan 8.210 nan 0.000 0.453 224 E N 5.892 125.971 120.200 -0.201 0.000 2.229 224 E HA 0.125 4.478 4.350 0.006 0.000 0.283 224 E C -0.091 176.403 176.600 -0.177 0.000 1.030 224 E CA -0.616 55.668 56.400 -0.194 0.000 0.836 224 E CB 0.766 30.344 29.700 -0.204 0.000 1.068 224 E HN 0.470 nan 8.360 nan 0.000 0.401 225 Q N 3.957 123.675 119.800 -0.137 0.000 2.413 225 Q HA -0.177 4.167 4.340 0.006 0.000 0.364 225 Q C -1.912 173.984 176.000 -0.172 0.000 1.359 225 Q CA 0.661 56.386 55.803 -0.130 0.000 1.097 225 Q CB -0.188 28.470 28.738 -0.133 0.000 1.286 225 Q HN 0.517 nan 8.270 nan 0.000 0.358 226 P HA -0.119 nan 4.420 nan 0.000 0.216 226 P C 0.703 177.988 177.300 -0.024 0.000 1.153 226 P CA 1.711 64.742 63.100 -0.115 0.000 0.848 226 P CB -0.119 31.649 31.700 0.114 0.000 0.787 227 I N -4.587 115.996 120.570 0.021 0.000 3.067 227 I HA 0.561 4.735 4.170 0.006 0.000 0.312 227 I C 0.144 176.259 176.117 -0.004 0.000 1.073 227 I CA -1.423 59.908 61.300 0.051 0.000 1.016 227 I CB 1.968 40.023 38.000 0.092 0.000 1.227 227 I HN -0.292 nan 8.210 nan 0.000 0.456 228 S N 1.138 116.843 115.700 0.009 0.000 2.568 228 S HA 0.093 4.566 4.470 0.006 0.000 0.282 228 S C 1.366 175.960 174.600 -0.010 0.000 1.338 228 S CA -0.122 58.072 58.200 -0.011 0.000 1.045 228 S CB 0.537 63.740 63.200 0.006 0.000 0.873 228 S HN 0.856 nan 8.310 nan 0.000 0.516 229 R N 3.838 124.324 120.500 -0.022 0.000 2.241 229 R HA -0.066 4.278 4.340 0.006 0.000 0.224 229 R C 1.897 178.197 176.300 0.000 0.000 1.101 229 R CA 1.862 57.953 56.100 -0.015 0.000 0.995 229 R CB -0.898 29.390 30.300 -0.021 0.000 0.870 229 R HN 0.848 nan 8.270 nan 0.000 0.463 230 I N -1.287 119.286 120.570 0.004 0.000 2.676 230 I HA 0.003 4.177 4.170 0.006 0.000 0.259 230 I C 0.438 176.564 176.117 0.015 0.000 1.194 230 I CA 0.548 61.855 61.300 0.012 0.000 1.473 230 I CB -0.313 37.696 38.000 0.014 0.000 1.096 230 I HN -0.013 nan 8.210 nan 0.000 0.443 231 N N 2.184 120.893 118.700 0.015 0.000 2.918 231 N HA 0.070 4.814 4.740 0.006 0.000 0.247 231 N C 0.889 176.408 175.510 0.016 0.000 1.117 231 N CA -0.104 52.957 53.050 0.018 0.000 1.005 231 N CB 0.466 38.967 38.487 0.025 0.000 1.297 231 N HN 0.214 nan 8.380 nan 0.000 0.513 232 R N 2.360 122.869 120.500 0.014 0.000 2.066 232 R HA 0.077 4.421 4.340 0.006 0.000 0.232 232 R C 1.846 178.154 176.300 0.013 0.000 1.131 232 R CA 1.960 58.068 56.100 0.013 0.000 0.955 232 R CB -0.930 29.378 30.300 0.013 0.000 0.851 232 R HN 0.513 nan 8.270 nan 0.000 0.432 233 G N -0.946 107.862 108.800 0.013 0.000 2.422 233 G HA2 -0.201 3.763 3.960 0.006 0.000 0.218 233 G HA3 -0.201 3.763 3.960 0.006 0.000 0.218 233 G C 1.539 176.447 174.900 0.014 0.000 1.146 233 G CA 0.745 45.852 45.100 0.012 0.000 0.769 233 G HN 0.528 nan 8.290 nan 0.000 0.547 234 G N 0.096 108.907 108.800 0.017 0.000 2.422 234 G HA2 -0.159 3.805 3.960 0.006 0.000 0.218 234 G HA3 -0.159 3.805 3.960 0.006 0.000 0.218 234 G C 1.786 176.700 174.900 0.023 0.000 1.146 234 G CA 1.015 46.128 45.100 0.021 0.000 0.769 234 G HN 0.514 nan 8.290 nan 0.000 0.547 235 Q N -0.301 119.511 119.800 0.021 0.000 2.079 235 Q HA -0.026 4.318 4.340 0.006 0.000 0.200 235 Q C 2.846 178.857 176.000 0.018 0.000 0.974 235 Q CA 1.175 56.991 55.803 0.020 0.000 0.840 235 Q CB -0.154 28.595 28.738 0.018 0.000 0.898 235 Q HN 0.389 nan 8.270 nan 0.000 0.430 236 V N 0.889 120.812 119.914 0.015 0.000 2.343 236 V HA -0.264 3.860 4.120 0.006 0.000 0.247 236 V C 2.168 178.267 176.094 0.008 0.000 1.051 236 V CA 1.798 64.104 62.300 0.010 0.000 1.036 236 V CB -0.476 31.351 31.823 0.007 0.000 0.654 236 V HN 0.285 nan 8.190 nan 0.000 0.451 237 R N -0.366 120.140 120.500 0.009 0.000 2.075 237 R HA -0.059 4.285 4.340 0.006 0.000 0.232 237 R C 2.298 178.603 176.300 0.008 0.000 1.126 237 R CA 1.341 57.446 56.100 0.008 0.000 0.963 237 R CB -0.403 29.902 30.300 0.008 0.000 0.858 237 R HN 0.408 nan 8.270 nan 0.000 0.435 238 L N 0.661 121.892 121.223 0.014 0.000 2.141 238 L HA -0.160 4.184 4.340 0.006 0.000 0.209 238 L C 2.077 178.952 176.870 0.008 0.000 1.094 238 L CA 0.957 55.806 54.840 0.016 0.000 0.763 238 L CB -0.427 41.651 42.059 0.030 0.000 0.908 238 L HN 0.233 nan 8.230 nan 0.000 0.437 239 N N -0.022 118.682 118.700 0.006 0.000 2.309 239 N HA -0.190 4.554 4.740 0.006 0.000 0.182 239 N C 1.818 177.326 175.510 -0.003 0.000 1.018 239 N CA 1.186 54.235 53.050 -0.001 0.000 0.876 239 N CB 0.152 38.640 38.487 0.002 0.000 0.972 239 N HN 0.366 nan 8.380 nan 0.000 0.434 240 Q N -0.980 118.819 119.800 -0.001 0.000 2.376 240 Q HA 0.059 4.403 4.340 0.006 0.000 0.206 240 Q C 1.672 177.671 176.000 -0.001 0.000 0.921 240 Q CA 0.581 56.383 55.803 -0.002 0.000 0.911 240 Q CB 0.322 29.059 28.738 -0.001 0.000 1.032 240 Q HN 0.535 nan 8.270 nan 0.000 0.510 241 R N -0.356 120.144 120.500 -0.000 0.000 2.250 241 R HA 0.147 4.490 4.340 0.006 0.000 0.194 241 R C 0.986 177.286 176.300 -0.001 0.000 0.927 241 R CA 0.244 56.343 56.100 -0.001 0.000 1.052 241 R CB -0.159 30.140 30.300 -0.001 0.000 1.055 241 R HN -0.171 nan 8.270 nan 0.000 0.537 242 T N 2.390 116.944 114.554 0.000 0.000 2.888 242 T HA 0.155 4.509 4.350 0.006 0.000 0.301 242 T C -1.748 172.950 174.700 -0.004 0.000 1.001 242 T CA -1.553 60.547 62.100 0.000 0.000 1.147 242 T CB 1.241 70.112 68.868 0.005 0.000 0.931 242 T HN 0.049 nan 8.240 nan 0.000 0.541 243 P HA 0.156 nan 4.420 nan 0.000 0.220 243 P C -0.310 176.987 177.300 -0.004 0.000 1.148 243 P CA 0.420 63.520 63.100 -0.000 0.000 0.803 243 P CB 0.197 31.898 31.700 0.002 0.000 0.782 244 A N -0.381 122.429 122.820 -0.016 0.000 2.324 244 A HA 0.594 4.918 4.320 0.006 0.000 0.330 244 A C -2.644 174.896 177.584 -0.073 0.000 1.165 244 A CA -2.081 49.930 52.037 -0.043 0.000 0.813 244 A CB 0.258 19.228 19.000 -0.050 0.000 1.197 244 A HN -0.101 nan 8.150 nan 0.000 0.484 245 P HA 0.167 nan 4.420 nan 0.000 0.269 245 P C -0.629 176.559 177.300 -0.186 0.000 1.209 245 P CA 0.026 63.037 63.100 -0.148 0.000 0.776 245 P CB 0.369 31.944 31.700 -0.208 0.000 0.876 246 I N 3.283 123.775 120.570 -0.129 0.000 2.336 246 I HA 0.375 4.549 4.170 0.006 0.000 0.292 246 I C 0.329 176.376 176.117 -0.118 0.000 0.991 246 I CA -0.441 60.795 61.300 -0.107 0.000 1.227 246 I CB 0.720 38.694 38.000 -0.042 0.000 1.366 246 I HN 0.417 nan 8.210 nan 0.000 0.466 247 M N 6.139 125.653 119.600 -0.143 0.000 2.294 247 M HA 0.710 5.194 4.480 0.006 0.000 0.335 247 M C -0.743 175.537 176.300 -0.033 0.000 1.079 247 M CA -0.372 54.864 55.300 -0.106 0.000 0.982 247 M CB 1.706 34.168 32.600 -0.230 0.000 1.651 247 M HN 0.649 nan 8.290 nan 0.000 0.437 248 A N 3.237 126.096 122.820 0.065 0.000 2.301 248 A HA 0.502 4.825 4.320 0.006 0.000 0.312 248 A C -0.485 177.087 177.584 -0.019 0.000 1.182 248 A CA -0.445 51.600 52.037 0.014 0.000 0.826 248 A CB 0.800 19.804 19.000 0.007 0.000 1.134 248 A HN 0.971 nan 8.150 nan 0.000 0.501 249 D N 0.576 120.947 120.400 -0.048 0.000 3.093 249 D HA 0.020 4.663 4.640 0.006 0.000 0.206 249 D C 1.226 177.498 176.300 -0.046 0.000 1.512 249 D CA 0.409 54.390 54.000 -0.033 0.000 1.420 249 D CB -0.188 40.606 40.800 -0.011 0.000 1.166 249 D HN 0.397 nan 8.370 nan 0.000 0.285 250 E N 0.297 120.471 120.200 -0.044 0.000 2.265 250 E HA -0.004 4.350 4.350 0.006 0.000 0.196 250 E C 1.917 178.491 176.600 -0.044 0.000 0.996 250 E CA 0.825 57.203 56.400 -0.038 0.000 0.832 250 E CB -0.087 29.580 29.700 -0.055 0.000 0.756 250 E HN 0.101 nan 8.360 nan 0.000 0.491 251 S N -0.042 115.620 115.700 -0.063 0.000 2.474 251 S HA 0.009 4.483 4.470 0.006 0.000 0.235 251 S C 0.735 175.281 174.600 -0.089 0.000 0.997 251 S CA 0.448 58.608 58.200 -0.066 0.000 0.949 251 S CB -0.036 63.121 63.200 -0.072 0.000 0.766 251 S HN 0.187 nan 8.310 nan 0.000 0.517 252 I N 1.766 122.264 120.570 -0.120 0.000 2.291 252 I HA 0.223 4.397 4.170 0.006 0.000 0.290 252 I C 0.508 176.602 176.117 -0.039 0.000 1.050 252 I CA 0.077 61.297 61.300 -0.134 0.000 1.245 252 I CB 1.027 38.889 38.000 -0.230 0.000 1.405 252 I HN 0.069 nan 8.210 nan 0.000 0.478 253 E N 4.177 124.384 120.200 0.011 0.000 2.660 253 E HA 0.166 4.519 4.350 0.006 0.000 0.216 253 E C -0.493 176.153 176.600 0.075 0.000 0.986 253 E CA -0.159 56.293 56.400 0.086 0.000 1.037 253 E CB 0.807 30.611 29.700 0.174 0.000 1.041 253 E HN 0.750 nan 8.360 nan 0.000 0.480 254 S N -2.470 113.247 115.700 0.029 0.000 2.645 254 S HA 0.113 4.586 4.470 0.006 0.000 0.268 254 S C 0.495 175.104 174.600 0.016 0.000 1.110 254 S CA -0.772 57.444 58.200 0.028 0.000 0.823 254 S CB 0.976 64.198 63.200 0.036 0.000 1.091 254 S HN -0.148 nan 8.310 nan 0.000 0.466 255 V N 1.344 121.275 119.914 0.029 0.000 2.427 255 V HA -0.086 4.037 4.120 0.006 0.000 0.248 255 V C 2.398 178.539 176.094 0.079 0.000 1.051 255 V CA 2.447 64.776 62.300 0.048 0.000 1.048 255 V CB -1.175 30.678 31.823 0.049 0.000 0.666 255 V HN 0.913 nan 8.190 nan 0.000 0.456 256 E N -0.028 120.214 120.200 0.070 0.000 2.204 256 E HA -0.170 4.183 4.350 0.006 0.000 0.194 256 E C 1.873 178.554 176.600 0.135 0.000 0.989 256 E CA 1.048 57.514 56.400 0.109 0.000 0.824 256 E CB -0.271 29.469 29.700 0.066 0.000 0.756 256 E HN 0.535 nan 8.360 nan 0.000 0.477 257 D N 0.100 120.538 120.400 0.063 0.000 2.144 257 D HA -0.082 4.561 4.640 0.006 0.000 0.200 257 D C 1.851 178.138 176.300 -0.021 0.000 0.978 257 D CA 1.316 55.328 54.000 0.020 0.000 0.833 257 D CB -0.253 40.533 40.800 -0.024 0.000 0.961 257 D HN 0.204 nan 8.370 nan 0.000 0.470 258 A N 0.402 123.197 122.820 -0.042 0.000 1.902 258 A HA -0.186 4.137 4.320 0.006 0.000 0.217 258 A C 2.120 179.808 177.584 0.174 0.000 1.181 258 A CA 1.097 53.081 52.037 -0.088 0.000 0.623 258 A CB -1.003 17.998 19.000 0.001 0.000 0.818 258 A HN 0.275 nan 8.150 nan 0.000 0.443 259 F N 0.805 120.811 119.950 0.094 0.000 2.075 259 F HA -0.147 4.385 4.527 0.008 0.000 0.297 259 F C 2.691 178.551 175.800 0.100 0.000 1.113 259 F CA 1.838 59.903 58.000 0.108 0.000 1.218 259 F CB -0.657 38.384 39.000 0.067 0.000 0.984 259 F HN 0.224 nan 8.300 nan 0.000 0.472 260 S N 0.529 116.241 115.700 0.020 0.000 2.359 260 S HA -0.229 4.245 4.470 0.006 0.000 0.223 260 S C 2.147 176.696 174.600 -0.084 0.000 1.039 260 S CA 1.978 60.151 58.200 -0.045 0.000 1.042 260 S CB -0.702 62.539 63.200 0.068 0.000 0.915 260 S HN 0.452 nan 8.310 nan 0.000 0.439 261 L N 0.900 122.119 121.223 -0.006 0.000 2.131 261 L HA -0.069 4.274 4.340 0.006 0.000 0.210 261 L C 2.835 179.777 176.870 0.120 0.000 1.092 261 L CA 1.150 56.030 54.840 0.066 0.000 0.759 261 L CB -0.606 41.500 42.059 0.078 0.000 0.903 261 L HN 0.408 nan 8.230 nan 0.000 0.435 262 A N 0.029 122.923 122.820 0.124 0.000 1.873 262 A HA -0.094 4.230 4.320 0.006 0.000 0.215 262 A C 2.541 180.034 177.584 -0.151 0.000 1.186 262 A CA 1.508 53.550 52.037 0.008 0.000 0.616 262 A CB -0.721 18.276 19.000 -0.005 0.000 0.823 262 A HN 0.358 nan 8.150 nan 0.000 0.442 263 A N -0.317 122.302 122.820 -0.336 0.000 1.972 263 A HA -0.152 4.171 4.320 0.006 0.000 0.219 263 A C 1.677 179.171 177.584 -0.150 0.000 1.169 263 A CA 1.953 53.792 52.037 -0.329 0.000 0.635 263 A CB -0.467 18.203 19.000 -0.552 0.000 0.810 263 A HN 0.430 nan 8.150 nan 0.000 0.446 264 D N -1.321 119.017 120.400 -0.105 0.000 2.289 264 D HA 0.221 4.864 4.640 0.006 0.000 0.207 264 D C 1.326 177.610 176.300 -0.026 0.000 0.966 264 D CA 1.239 55.211 54.000 -0.046 0.000 0.868 264 D CB -0.112 40.674 40.800 -0.023 0.000 0.943 264 D HN 0.584 nan 8.370 nan 0.000 0.514 265 G N 0.375 109.161 108.800 -0.023 0.000 2.248 265 G HA2 -0.212 3.752 3.960 0.006 0.000 0.263 265 G HA3 -0.212 3.752 3.960 0.006 0.000 0.263 265 G C 0.922 175.827 174.900 0.010 0.000 1.082 265 G CA 0.462 45.554 45.100 -0.014 0.000 0.863 265 G HN 0.447 nan 8.290 nan 0.000 0.495 266 A N -1.314 121.529 122.820 0.040 0.000 2.178 266 A HA 0.805 5.129 4.320 0.006 0.000 0.211 266 A C 1.345 178.971 177.584 0.070 0.000 1.157 266 A CA 1.665 53.732 52.037 0.050 0.000 0.780 266 A CB 0.190 19.221 19.000 0.051 0.000 0.828 266 A HN 2.399 nan 8.150 nan 0.000 0.476 267 A N -1.286 121.590 122.820 0.092 0.000 2.594 267 A HA 0.539 4.863 4.320 0.006 0.000 0.296 267 A C 0.443 178.028 177.584 0.003 0.000 1.061 267 A CA 0.316 52.402 52.037 0.083 0.000 0.689 267 A CB 0.023 19.142 19.000 0.199 0.000 1.280 267 A HN 0.764 nan 8.150 nan 0.000 0.406 268 S N 0.043 115.721 115.700 -0.036 0.000 2.556 268 S HA 0.479 4.952 4.470 0.006 0.000 0.216 268 S C 0.280 174.828 174.600 -0.087 0.000 0.970 268 S CA 0.359 58.516 58.200 -0.072 0.000 0.912 268 S CB -0.543 62.637 63.200 -0.033 0.000 0.790 268 S HN 0.612 nan 8.310 nan 0.000 0.504 269 I N 1.074 121.605 120.570 -0.065 0.000 2.722 269 I HA 0.506 4.679 4.170 0.006 0.000 0.295 269 I C -1.469 174.758 176.117 0.183 0.000 1.161 269 I CA -0.892 60.397 61.300 -0.018 0.000 1.032 269 I CB 2.063 39.984 38.000 -0.131 0.000 1.244 269 I HN -0.037 nan 8.210 nan 0.000 0.421 270 F N 3.097 123.064 119.950 0.028 0.000 2.495 270 F HA 0.694 5.222 4.527 0.002 0.000 0.327 270 F C 0.470 176.312 175.800 0.069 0.000 1.103 270 F CA -1.526 56.492 58.000 0.031 0.000 0.949 270 F CB 2.046 41.069 39.000 0.037 0.000 1.142 270 F HN 0.439 nan 8.300 nan 0.000 0.457 271 A N 4.889 127.856 122.820 0.245 0.000 2.328 271 A HA 0.690 5.013 4.320 0.006 0.000 0.284 271 A C -0.727 176.935 177.584 0.130 0.000 1.160 271 A CA -0.495 51.680 52.037 0.230 0.000 0.818 271 A CB 0.225 19.350 19.000 0.208 0.000 1.087 271 A HN 0.721 nan 8.150 nan 0.000 0.504 272 L N 2.877 124.141 121.223 0.069 0.000 2.265 272 L HA 0.430 4.773 4.340 0.006 0.000 0.289 272 L C -0.088 176.871 176.870 0.148 0.000 1.033 272 L CA -0.168 54.723 54.840 0.085 0.000 0.814 272 L CB 1.137 43.221 42.059 0.042 0.000 1.203 272 L HN 0.677 nan 8.230 nan 0.000 0.423 273 K N 3.862 124.324 120.400 0.103 0.000 2.426 273 K HA 0.332 4.656 4.320 0.006 0.000 0.254 273 K C 1.012 177.604 176.600 -0.012 0.000 0.936 273 K CA -0.564 55.756 56.287 0.056 0.000 0.801 273 K CB 2.751 35.235 32.500 -0.028 0.000 1.139 273 K HN 0.588 nan 8.250 nan 0.000 0.424 274 I N -0.298 120.249 120.570 -0.037 0.000 2.286 274 I HA -0.200 3.974 4.170 0.006 0.000 0.248 274 I C 1.867 177.871 176.117 -0.189 0.000 1.115 274 I CA 1.496 62.739 61.300 -0.095 0.000 1.392 274 I CB -0.203 37.723 38.000 -0.122 0.000 1.065 274 I HN 0.559 nan 8.210 nan 0.000 0.418 275 A N 1.500 124.123 122.820 -0.328 0.000 1.930 275 A HA -0.095 4.229 4.320 0.006 0.000 0.217 275 A C 2.252 179.385 177.584 -0.752 0.000 1.175 275 A CA 1.295 52.913 52.037 -0.698 0.000 0.627 275 A CB -0.387 17.947 19.000 -1.111 0.000 0.815 275 A HN 0.353 nan 8.150 nan 0.000 0.443 276 K N -0.425 119.718 120.400 -0.429 0.000 2.418 276 K HA 0.043 4.367 4.320 0.006 0.000 0.195 276 K C 0.677 177.236 176.600 -0.068 0.000 1.035 276 K CA 1.023 57.203 56.287 -0.179 0.000 1.003 276 K CB -0.212 32.240 32.500 -0.079 0.000 0.793 276 K HN 0.590 nan 8.250 nan 0.000 0.494 277 N N -1.050 117.602 118.700 -0.080 0.000 2.407 277 N HA 0.043 4.786 4.740 0.006 0.000 0.182 277 N C 0.701 176.199 175.510 -0.020 0.000 1.079 277 N CA 0.768 53.802 53.050 -0.026 0.000 0.882 277 N CB 1.316 39.800 38.487 -0.004 0.000 1.106 277 N HN 0.219 nan 8.380 nan 0.000 0.461 278 G N -0.888 107.883 108.800 -0.049 0.000 2.173 278 G HA2 0.267 4.231 3.960 0.006 0.000 0.142 278 G HA3 0.267 4.231 3.960 0.006 0.000 0.142 278 G C 0.254 175.135 174.900 -0.031 0.000 1.019 278 G CA -0.218 44.867 45.100 -0.027 0.000 0.699 278 G HN 0.701 nan 8.290 nan 0.000 0.495 279 G N -1.361 107.408 108.800 -0.052 0.000 2.355 279 G HA2 0.419 4.382 3.960 0.006 0.000 0.619 279 G HA3 0.419 4.382 3.960 0.006 0.000 0.619 279 G C -1.636 173.235 174.900 -0.049 0.000 1.337 279 G CA 0.195 45.264 45.100 -0.051 0.000 0.993 279 G HN 0.210 nan 8.290 nan 0.000 0.599 280 P HA -0.076 nan 4.420 nan 0.000 0.215 280 P C 1.974 179.259 177.300 -0.025 0.000 1.153 280 P CA 1.570 64.630 63.100 -0.068 0.000 0.853 280 P CB 0.020 31.672 31.700 -0.080 0.000 0.788 281 R N -0.713 119.777 120.500 -0.016 0.000 2.090 281 R HA 0.030 4.373 4.340 0.006 0.000 0.228 281 R C 2.311 178.621 176.300 0.016 0.000 1.110 281 R CA 1.340 57.442 56.100 0.003 0.000 0.973 281 R CB -0.990 29.309 30.300 -0.001 0.000 0.869 281 R HN 0.136 nan 8.270 nan 0.000 0.440 282 A N 0.674 123.500 122.820 0.010 0.000 1.898 282 A HA -0.107 4.217 4.320 0.006 0.000 0.216 282 A C 2.267 179.874 177.584 0.039 0.000 1.181 282 A CA 1.189 53.238 52.037 0.019 0.000 0.620 282 A CB -0.616 18.388 19.000 0.007 0.000 0.819 282 A HN 0.182 nan 8.150 nan 0.000 0.442 283 V N 0.129 120.069 119.914 0.043 0.000 2.594 283 V HA -0.175 3.949 4.120 0.006 0.000 0.253 283 V C 2.296 178.462 176.094 0.120 0.000 1.069 283 V CA 1.757 64.112 62.300 0.091 0.000 1.082 283 V CB -0.399 31.496 31.823 0.121 0.000 0.680 283 V HN 0.593 nan 8.190 nan 0.000 0.469 284 L N -0.863 120.416 121.223 0.094 0.000 2.217 284 L HA -0.095 4.249 4.340 0.006 0.000 0.211 284 L C 2.708 179.631 176.870 0.087 0.000 1.107 284 L CA 1.282 56.179 54.840 0.096 0.000 0.783 284 L CB -0.543 41.558 42.059 0.070 0.000 0.919 284 L HN 0.264 nan 8.230 nan 0.000 0.442 285 R N -0.595 119.950 120.500 0.075 0.000 2.066 285 R HA -0.107 4.237 4.340 0.006 0.000 0.232 285 R C 2.289 178.652 176.300 0.105 0.000 1.131 285 R CA 1.780 57.925 56.100 0.075 0.000 0.955 285 R CB -0.569 29.765 30.300 0.057 0.000 0.851 285 R HN 0.243 nan 8.270 nan 0.000 0.432 286 T N 0.910 115.533 114.554 0.115 0.000 2.746 286 T HA -0.137 4.216 4.350 0.006 0.000 0.267 286 T C 1.894 176.713 174.700 0.200 0.000 1.039 286 T CA 1.456 63.650 62.100 0.156 0.000 1.142 286 T CB -0.189 68.753 68.868 0.124 0.000 0.866 286 T HN 0.384 nan 8.240 nan 0.000 0.444 287 A N 1.078 123.995 122.820 0.163 0.000 1.930 287 A HA -0.123 4.201 4.320 0.006 0.000 0.217 287 A C 2.247 179.900 177.584 0.114 0.000 1.175 287 A CA 1.388 53.513 52.037 0.146 0.000 0.627 287 A CB -0.547 18.531 19.000 0.130 0.000 0.815 287 A HN 0.529 nan 8.150 nan 0.000 0.443 288 Q N -0.509 119.355 119.800 0.106 0.000 2.119 288 Q HA -0.055 4.289 4.340 0.006 0.000 0.201 288 Q C 1.960 178.018 176.000 0.096 0.000 0.972 288 Q CA 1.427 57.281 55.803 0.085 0.000 0.847 288 Q CB -0.280 28.503 28.738 0.074 0.000 0.903 288 Q HN 0.733 nan 8.270 nan 0.000 0.433 289 I N 0.444 121.096 120.570 0.136 0.000 2.226 289 I HA -0.284 3.889 4.170 0.006 0.000 0.245 289 I C 2.363 178.555 176.117 0.125 0.000 1.100 289 I CA 0.960 62.364 61.300 0.172 0.000 1.374 289 I CB -0.361 37.792 38.000 0.255 0.000 1.057 289 I HN 0.184 nan 8.210 nan 0.000 0.413 290 A N 0.156 123.044 122.820 0.113 0.000 1.902 290 A HA -0.196 4.127 4.320 0.006 0.000 0.217 290 A C 2.264 179.812 177.584 -0.060 0.000 1.181 290 A CA 1.413 53.417 52.037 -0.055 0.000 0.623 290 A CB -0.445 18.506 19.000 -0.083 0.000 0.818 290 A HN 0.335 nan 8.150 nan 0.000 0.443 291 E N -0.173 120.027 120.200 0.001 0.000 2.077 291 E HA -0.153 4.200 4.350 0.006 0.000 0.193 291 E C 2.251 178.851 176.600 0.001 0.000 0.989 291 E CA 1.216 57.616 56.400 -0.001 0.000 0.800 291 E CB -0.373 29.339 29.700 0.020 0.000 0.746 291 E HN 0.575 nan 8.360 nan 0.000 0.452 292 A N 0.622 123.456 122.820 0.022 0.000 2.119 292 A HA 0.061 4.385 4.320 0.006 0.000 0.217 292 A C 2.115 179.707 177.584 0.013 0.000 1.153 292 A CA 1.440 53.494 52.037 0.029 0.000 0.692 292 A CB -0.061 18.974 19.000 0.059 0.000 0.799 292 A HN 0.219 nan 8.150 nan 0.000 0.458 293 A N -2.227 120.586 122.820 -0.012 0.000 2.252 293 A HA 0.456 4.779 4.320 0.006 0.000 0.213 293 A C 1.635 179.181 177.584 -0.064 0.000 1.188 293 A CA 1.073 53.085 52.037 -0.041 0.000 0.863 293 A CB -0.391 18.567 19.000 -0.070 0.000 0.893 293 A HN 1.774 nan 8.150 nan 0.000 0.495 294 G N -0.490 108.272 108.800 -0.064 0.000 2.132 294 G HA2 -0.190 3.774 3.960 0.006 0.000 0.228 294 G HA3 -0.190 3.774 3.960 0.006 0.000 0.228 294 G C -0.016 174.829 174.900 -0.093 0.000 1.000 294 G CA 0.190 45.253 45.100 -0.062 0.000 0.693 294 G HN 0.422 nan 8.290 nan 0.000 0.515 295 I N 1.564 122.037 120.570 -0.163 0.000 2.365 295 I HA 0.483 4.656 4.170 0.006 0.000 0.291 295 I C 1.433 177.457 176.117 -0.154 0.000 1.004 295 I CA -0.173 60.977 61.300 -0.250 0.000 1.311 295 I CB 1.280 38.926 38.000 -0.591 0.000 1.401 295 I HN 0.163 nan 8.210 nan 0.000 0.491 296 G N 6.687 115.462 108.800 -0.042 0.000 2.544 296 G HA2 0.450 4.414 3.960 0.006 0.000 0.242 296 G HA3 0.450 4.414 3.960 0.006 0.000 0.242 296 G C -0.463 174.508 174.900 0.118 0.000 1.247 296 G CA -0.458 44.696 45.100 0.089 0.000 0.840 296 G HN 0.459 nan 8.290 nan 0.000 0.578 297 L N 0.153 121.468 121.223 0.153 0.000 2.330 297 L HA 0.585 4.929 4.340 0.006 0.000 0.271 297 L C -0.926 176.096 176.870 0.255 0.000 1.013 297 L CA -1.105 53.827 54.840 0.153 0.000 0.816 297 L CB 2.209 44.293 42.059 0.043 0.000 1.287 297 L HN 0.573 nan 8.230 nan 0.000 0.435 298 Y N 0.046 120.348 120.300 0.005 0.000 2.441 298 Y HA 0.557 5.110 4.550 0.006 0.000 0.334 298 Y C -0.046 175.720 175.900 -0.223 0.000 1.061 298 Y CA -0.945 57.137 58.100 -0.029 0.000 1.032 298 Y CB 2.021 40.515 38.460 0.056 0.000 1.266 298 Y HN 0.528 nan 8.280 nan 0.000 0.441 299 G N 3.485 111.801 108.800 -0.806 0.000 2.394 299 G HA2 0.462 4.425 3.960 0.006 0.000 0.298 299 G HA3 0.462 4.425 3.960 0.006 0.000 0.298 299 G C 0.148 174.652 174.900 -0.661 0.000 1.087 299 G CA 0.116 44.589 45.100 -1.046 0.000 1.035 299 G HN 0.969 nan 8.290 nan 0.000 0.420 300 G N 0.276 108.901 108.800 -0.293 0.000 2.522 300 G HA2 0.637 4.601 3.960 0.006 0.000 0.304 300 G HA3 0.637 4.601 3.960 0.006 0.000 0.304 300 G C -0.486 174.420 174.900 0.009 0.000 1.210 300 G CA -0.293 44.741 45.100 -0.110 0.000 0.960 300 G HN 0.731 nan 8.290 nan 0.000 0.497 301 T N -0.974 113.561 114.554 -0.032 0.000 2.868 301 T HA 0.440 4.794 4.350 0.006 0.000 0.306 301 T C -0.122 174.521 174.700 -0.096 0.000 1.224 301 T CA -0.663 61.392 62.100 -0.075 0.000 1.012 301 T CB 1.463 70.230 68.868 -0.168 0.000 1.221 301 T HN 0.187 nan 8.240 nan 0.000 0.499 302 M N 3.518 123.061 119.600 -0.096 0.000 2.673 302 M HA 0.395 4.879 4.480 0.006 0.000 0.334 302 M C 0.340 176.576 176.300 -0.105 0.000 1.211 302 M CA 0.061 55.320 55.300 -0.068 0.000 0.962 302 M CB -0.921 31.693 32.600 0.023 0.000 1.343 302 M HN 0.691 nan 8.290 nan 0.000 0.511 303 L N 0.451 121.562 121.223 -0.187 0.000 3.608 303 L HA -0.256 4.087 4.340 0.006 0.000 0.422 303 L C -0.208 176.585 176.870 -0.129 0.000 1.260 303 L CA 0.309 55.017 54.840 -0.219 0.000 0.889 303 L CB -1.775 40.165 42.059 -0.199 0.000 1.821 303 L HN 0.340 nan 8.230 nan 0.000 0.884 304 E N 0.059 120.198 120.200 -0.103 0.000 2.392 304 E HA 0.444 4.798 4.350 0.006 0.000 0.259 304 E C 1.028 177.604 176.600 -0.039 0.000 1.108 304 E CA 0.662 57.030 56.400 -0.053 0.000 0.916 304 E CB 0.567 30.241 29.700 -0.044 0.000 0.989 304 E HN 0.288 nan 8.360 nan 0.000 0.432 305 G N -0.140 108.651 108.800 -0.015 0.000 2.489 305 G HA2 0.013 3.977 3.960 0.006 0.000 0.271 305 G HA3 0.013 3.977 3.960 0.006 0.000 0.271 305 G C 0.660 175.573 174.900 0.021 0.000 1.427 305 G CA -0.233 44.870 45.100 0.004 0.000 1.057 305 G HN 0.453 nan 8.290 nan 0.000 0.532 306 S N -0.688 115.035 115.700 0.038 0.000 2.399 306 S HA -0.099 4.375 4.470 0.006 0.000 0.231 306 S C 2.348 176.963 174.600 0.025 0.000 1.022 306 S CA 0.916 59.144 58.200 0.046 0.000 0.983 306 S CB -0.308 62.926 63.200 0.057 0.000 0.803 306 S HN 0.428 nan 8.310 nan 0.000 0.480 307 I N 1.482 122.060 120.570 0.014 0.000 2.142 307 I HA -0.126 4.048 4.170 0.006 0.000 0.240 307 I C 2.754 178.862 176.117 -0.015 0.000 1.078 307 I CA 1.340 62.640 61.300 0.000 0.000 1.343 307 I CB -0.890 37.109 38.000 -0.001 0.000 1.046 307 I HN 0.373 nan 8.210 nan 0.000 0.405 308 G N -0.117 108.672 108.800 -0.019 0.000 2.422 308 G HA2 -0.169 3.794 3.960 0.006 0.000 0.218 308 G HA3 -0.169 3.794 3.960 0.006 0.000 0.218 308 G C 1.660 176.528 174.900 -0.054 0.000 1.140 308 G CA 1.150 46.225 45.100 -0.040 0.000 0.775 308 G HN 0.273 nan 8.290 nan 0.000 0.545 309 T N 1.460 115.998 114.554 -0.028 0.000 2.737 309 T HA -0.007 4.347 4.350 0.006 0.000 0.265 309 T C 2.283 176.963 174.700 -0.034 0.000 1.038 309 T CA 0.501 62.589 62.100 -0.020 0.000 1.144 309 T CB -0.119 68.769 68.868 0.033 0.000 0.866 309 T HN -0.006 nan 8.240 nan 0.000 0.434 310 L N 0.950 122.173 121.223 -0.000 0.000 2.093 310 L HA 0.057 4.400 4.340 0.006 0.000 0.208 310 L C 2.930 179.855 176.870 0.092 0.000 1.085 310 L CA 1.478 56.353 54.840 0.058 0.000 0.755 310 L CB -1.546 40.572 42.059 0.099 0.000 0.904 310 L HN 0.253 nan 8.230 nan 0.000 0.435 311 A N -0.794 122.016 122.820 -0.018 0.000 1.933 311 A HA -0.162 4.162 4.320 0.006 0.000 0.218 311 A C 2.549 180.028 177.584 -0.174 0.000 1.175 311 A CA 1.910 53.901 52.037 -0.076 0.000 0.628 311 A CB -0.383 18.563 19.000 -0.091 0.000 0.814 311 A HN 0.433 nan 8.150 nan 0.000 0.444 312 S N -0.107 115.432 115.700 -0.268 0.000 2.345 312 S HA 0.034 4.507 4.470 0.006 0.000 0.219 312 S C 2.374 176.437 174.600 -0.896 0.000 1.031 312 S CA 1.041 58.866 58.200 -0.626 0.000 0.984 312 S CB -0.544 62.372 63.200 -0.474 0.000 0.874 312 S HN 0.798 nan 8.310 nan 0.000 0.451 313 A N 1.405 123.970 122.820 -0.425 0.000 1.917 313 A HA -0.213 4.110 4.320 0.006 0.000 0.219 313 A C 1.772 179.214 177.584 -0.236 0.000 1.182 313 A CA 1.987 53.869 52.037 -0.259 0.000 0.633 313 A CB -1.016 17.895 19.000 -0.148 0.000 0.819 313 A HN 0.578 nan 8.150 nan 0.000 0.448 314 H N -0.795 118.155 119.070 -0.200 0.000 2.456 314 H HA 0.090 4.649 4.556 0.006 0.000 0.296 314 H C 2.326 177.582 175.328 -0.121 0.000 1.079 314 H CA 1.466 57.438 56.048 -0.126 0.000 1.322 314 H CB -0.010 29.688 29.762 -0.106 0.000 1.388 314 H HN 0.548 nan 8.280 nan 0.000 0.538 315 A N 0.026 122.776 122.820 -0.116 0.000 1.903 315 A HA -0.049 4.275 4.320 0.006 0.000 0.213 315 A C 1.482 179.102 177.584 0.060 0.000 1.185 315 A CA 0.739 52.730 52.037 -0.077 0.000 0.628 315 A CB -0.415 18.483 19.000 -0.170 0.000 0.830 315 A HN 0.271 nan 8.150 nan 0.000 0.446 316 F N 0.514 120.461 119.950 -0.006 0.000 2.365 316 F HA 0.006 4.537 4.527 0.006 0.000 0.300 316 F C 1.872 177.655 175.800 -0.029 0.000 1.090 316 F CA 0.058 58.047 58.000 -0.019 0.000 1.408 316 F CB -0.999 37.980 39.000 -0.036 0.000 1.060 316 F HN 0.099 nan 8.300 nan 0.000 0.534 317 L N -0.205 121.082 121.223 0.107 0.000 2.275 317 L HA -0.150 4.193 4.340 0.006 0.000 0.215 317 L C 2.378 179.273 176.870 0.041 0.000 1.119 317 L CA 1.633 56.494 54.840 0.034 0.000 0.790 317 L CB -1.043 40.990 42.059 -0.042 0.000 0.919 317 L HN 0.247 nan 8.230 nan 0.000 0.443 318 T N -3.029 111.562 114.554 0.061 0.000 3.067 318 T HA 0.054 4.407 4.350 0.006 0.000 0.261 318 T C 0.757 175.491 174.700 0.055 0.000 1.110 318 T CA -0.201 61.930 62.100 0.052 0.000 1.113 318 T CB -0.099 68.801 68.868 0.053 0.000 0.917 318 T HN -0.124 nan 8.240 nan 0.000 0.499 319 L N 2.536 123.804 121.223 0.076 0.000 2.453 319 L HA 0.381 4.724 4.340 0.006 0.000 0.272 319 L C 1.765 178.652 176.870 0.029 0.000 1.182 319 L CA -0.104 54.772 54.840 0.060 0.000 0.858 319 L CB 0.426 42.528 42.059 0.071 0.000 1.120 319 L HN 0.195 nan 8.230 nan 0.000 0.474 320 R N 1.952 122.463 120.500 0.019 0.000 2.083 320 R HA -0.096 4.247 4.340 0.006 0.000 0.237 320 R C 0.285 176.579 176.300 -0.009 0.000 1.137 320 R CA 1.376 57.478 56.100 0.004 0.000 0.951 320 R CB 0.270 30.571 30.300 0.002 0.000 0.851 320 R HN 0.751 nan 8.270 nan 0.000 0.434 321 Q N -0.519 119.272 119.800 -0.013 0.000 2.320 321 Q HA 0.317 4.661 4.340 0.006 0.000 0.272 321 Q C -1.991 173.987 176.000 -0.037 0.000 1.023 321 Q CA -0.544 55.238 55.803 -0.034 0.000 0.855 321 Q CB 1.979 30.688 28.738 -0.048 0.000 1.367 321 Q HN 0.213 nan 8.270 nan 0.000 0.406 322 L N 3.559 124.750 121.223 -0.052 0.000 2.445 322 L HA 0.304 4.647 4.340 0.006 0.000 0.252 322 L C 0.909 177.735 176.870 -0.074 0.000 1.105 322 L CA -0.101 54.711 54.840 -0.047 0.000 0.943 322 L CB 1.375 43.391 42.059 -0.071 0.000 1.277 322 L HN 0.818 nan 8.230 nan 0.000 0.465 323 T N -0.200 114.273 114.554 -0.135 0.000 2.685 323 T HA -0.230 4.123 4.350 0.006 0.000 0.268 323 T C 0.788 175.138 174.700 -0.584 0.000 1.034 323 T CA 2.108 63.963 62.100 -0.409 0.000 1.149 323 T CB -0.188 68.351 68.868 -0.549 0.000 0.860 323 T HN 0.557 nan 8.240 nan 0.000 0.449 324 W N 1.239 122.571 121.300 0.055 0.000 3.102 324 W HA 0.516 5.179 4.660 0.005 0.000 0.401 324 W C 1.417 178.074 176.519 0.231 0.000 1.070 324 W CA -0.118 57.289 57.345 0.103 0.000 1.921 324 W CB -0.341 29.143 29.460 0.041 0.000 1.118 324 W HN 0.561 nan 8.180 nan 0.000 0.647 325 G N 1.218 110.156 108.800 0.229 0.000 2.562 325 G HA2 -0.125 3.838 3.960 0.006 0.000 0.250 325 G HA3 -0.125 3.838 3.960 0.006 0.000 0.250 325 G C 0.092 175.002 174.900 0.016 0.000 1.269 325 G CA 0.334 45.517 45.100 0.138 0.000 0.919 325 G HN 0.438 nan 8.290 nan 0.000 0.574 326 T N -2.909 111.606 114.554 -0.064 0.000 2.804 326 T HA 0.736 5.090 4.350 0.006 0.000 0.290 326 T C 0.034 174.662 174.700 -0.120 0.000 1.099 326 T CA 0.498 62.400 62.100 -0.329 0.000 1.011 326 T CB 2.030 70.833 68.868 -0.108 0.000 1.291 326 T HN 1.656 nan 8.240 nan 0.000 0.523 327 E N 0.825 120.966 120.200 -0.098 0.000 3.729 327 E HA 0.289 4.642 4.350 0.006 0.000 0.195 327 E C -0.350 176.414 176.600 0.273 0.000 1.005 327 E CA -0.519 56.053 56.400 0.286 0.000 1.356 327 E CB -0.128 29.792 29.700 0.367 0.000 1.138 327 E HN 0.513 nan 8.360 nan 0.000 0.450 328 L N 2.341 123.706 121.223 0.237 0.000 2.437 328 L HA 0.227 4.570 4.340 0.006 0.000 0.243 328 L C 0.014 177.101 176.870 0.361 0.000 1.346 328 L CA -0.251 54.699 54.840 0.182 0.000 1.233 328 L CB -0.836 41.331 42.059 0.180 0.000 1.436 328 L HN 0.422 nan 8.230 nan 0.000 0.416 329 F N -2.674 117.414 119.950 0.229 0.000 2.661 329 F HA 0.431 4.961 4.527 0.005 0.000 0.306 329 F C 1.693 177.584 175.800 0.152 0.000 1.094 329 F CA -0.507 57.630 58.000 0.227 0.000 1.254 329 F CB -0.583 38.585 39.000 0.281 0.000 1.040 329 F HN 0.117 nan 8.300 nan 0.000 0.562 330 G N 2.273 110.928 108.800 -0.242 0.000 2.513 330 G HA2 -0.244 3.719 3.960 0.006 0.000 0.219 330 G HA3 -0.244 3.719 3.960 0.006 0.000 0.219 330 G C -0.681 174.230 174.900 0.017 0.000 1.160 330 G CA 1.257 46.247 45.100 -0.183 0.000 0.767 330 G HN 0.316 nan 8.290 nan 0.000 0.571 331 P HA -0.011 nan 4.420 nan 0.000 0.220 331 P C 1.831 179.206 177.300 0.125 0.000 1.148 331 P CA 0.592 63.768 63.100 0.128 0.000 0.803 331 P CB -0.113 31.718 31.700 0.218 0.000 0.782 332 L N -2.077 119.226 121.223 0.134 0.000 2.456 332 L HA -0.105 4.238 4.340 0.006 0.000 0.224 332 L C 1.401 178.410 176.870 0.232 0.000 1.148 332 L CA 0.618 55.541 54.840 0.139 0.000 0.825 332 L CB -0.559 41.577 42.059 0.128 0.000 0.937 332 L HN 0.011 nan 8.230 nan 0.000 0.450 333 L N -0.888 120.458 121.223 0.205 0.000 2.513 333 L HA 0.167 4.511 4.340 0.006 0.000 0.222 333 L C 0.653 177.572 176.870 0.081 0.000 1.096 333 L CA 0.643 55.581 54.840 0.165 0.000 0.857 333 L CB -0.371 41.754 42.059 0.110 0.000 1.026 333 L HN 0.076 nan 8.230 nan 0.000 0.469 334 L N -0.436 120.820 121.223 0.054 0.000 2.312 334 L HA 0.251 4.595 4.340 0.006 0.000 0.281 334 L C 1.611 178.486 176.870 0.008 0.000 1.070 334 L CA -0.149 54.693 54.840 0.004 0.000 0.805 334 L CB 1.309 43.356 42.059 -0.021 0.000 1.174 334 L HN 0.128 nan 8.230 nan 0.000 0.434 335 T N -1.965 112.578 114.554 -0.018 0.000 3.014 335 T HA 0.127 4.480 4.350 0.006 0.000 0.263 335 T C 0.593 175.286 174.700 -0.012 0.000 1.078 335 T CA 0.316 62.416 62.100 -0.001 0.000 1.135 335 T CB 0.213 69.083 68.868 0.004 0.000 0.895 335 T HN 0.463 nan 8.240 nan 0.000 0.480 336 E N 0.748 120.898 120.200 -0.083 0.000 2.277 336 E HA 0.686 5.040 4.350 0.006 0.000 0.266 336 E C -1.063 175.476 176.600 -0.101 0.000 0.901 336 E CA -0.511 55.838 56.400 -0.085 0.000 0.782 336 E CB 2.720 32.290 29.700 -0.218 0.000 1.228 336 E HN 0.328 nan 8.360 nan 0.000 0.424 337 E N 0.467 120.662 120.200 -0.008 0.000 2.378 337 E HA 0.362 4.715 4.350 0.006 0.000 0.265 337 E C -0.135 176.505 176.600 0.067 0.000 0.932 337 E CA -0.464 55.943 56.400 0.012 0.000 0.795 337 E CB 1.162 30.885 29.700 0.039 0.000 1.296 337 E HN 0.463 nan 8.360 nan 0.000 0.438 338 I N -0.140 120.468 120.570 0.063 0.000 4.025 338 I HA 0.325 4.499 4.170 0.006 0.000 0.336 338 I C -0.172 175.986 176.117 0.068 0.000 1.390 338 I CA -0.479 60.877 61.300 0.093 0.000 1.099 338 I CB 0.519 38.576 38.000 0.095 0.000 1.049 338 I HN 0.168 nan 8.210 nan 0.000 0.394 339 V N -2.146 117.802 119.914 0.056 0.000 2.994 339 V HA 0.603 4.727 4.120 0.006 0.000 0.318 339 V C 0.581 176.703 176.094 0.047 0.000 1.085 339 V CA -0.508 61.819 62.300 0.045 0.000 0.998 339 V CB 1.542 33.387 31.823 0.037 0.000 1.063 339 V HN 0.099 nan 8.190 nan 0.000 0.447 340 N N 0.268 118.991 118.700 0.039 0.000 2.395 340 N HA 0.038 4.782 4.740 0.006 0.000 0.175 340 N C -0.039 175.492 175.510 0.035 0.000 1.029 340 N CA 0.593 53.665 53.050 0.036 0.000 0.897 340 N CB 0.180 38.684 38.487 0.029 0.000 0.991 340 N HN 0.813 nan 8.380 nan 0.000 0.441 341 E N 2.118 122.338 120.200 0.034 0.000 2.089 341 E HA 0.228 4.581 4.350 0.006 0.000 0.284 341 E C -2.224 174.401 176.600 0.042 0.000 1.023 341 E CA -1.690 54.729 56.400 0.032 0.000 0.819 341 E CB 1.031 30.747 29.700 0.026 0.000 1.076 341 E HN 0.216 nan 8.360 nan 0.000 0.396 342 P HA 0.234 nan 4.420 nan 0.000 0.279 342 P C -2.442 174.895 177.300 0.062 0.000 1.239 342 P CA -1.495 61.645 63.100 0.067 0.000 0.789 342 P CB 0.536 32.277 31.700 0.068 0.000 0.933 343 P HA 0.236 nan 4.420 nan 0.000 0.275 343 P C -0.680 176.618 177.300 -0.003 0.000 1.228 343 P CA -0.086 63.021 63.100 0.012 0.000 0.786 343 P CB 0.385 32.102 31.700 0.029 0.000 0.927 344 Q N 1.551 121.288 119.800 -0.105 0.000 2.406 344 Q HA 0.299 4.642 4.340 0.006 0.000 0.242 344 Q C -1.072 174.869 176.000 -0.098 0.000 1.036 344 Q CA -0.034 55.739 55.803 -0.049 0.000 0.904 344 Q CB 0.275 28.992 28.738 -0.034 0.000 1.244 344 Q HN 0.431 nan 8.270 nan 0.000 0.478 345 Y N 2.100 122.442 120.300 0.070 0.000 2.353 345 Y HA 0.468 5.021 4.550 0.006 0.000 0.340 345 Y C 0.167 176.067 175.900 -0.001 0.000 0.972 345 Y CA -0.592 57.539 58.100 0.052 0.000 1.157 345 Y CB 1.169 39.624 38.460 -0.007 0.000 1.157 345 Y HN 0.441 nan 8.280 nan 0.000 0.495 346 R N 2.633 123.237 120.500 0.173 0.000 2.561 346 R HA 0.235 4.579 4.340 0.006 0.000 0.266 346 R C -1.624 174.716 176.300 0.066 0.000 1.091 346 R CA -0.550 55.565 56.100 0.026 0.000 0.927 346 R CB 1.235 31.473 30.300 -0.104 0.000 1.240 346 R HN 0.723 nan 8.270 nan 0.000 0.449 347 D N 4.942 125.236 120.400 -0.176 0.000 2.737 347 D HA -0.208 4.435 4.640 0.006 0.000 0.238 347 D C -0.338 175.868 176.300 -0.155 0.000 1.157 347 D CA 1.753 55.575 54.000 -0.298 0.000 0.694 347 D CB -0.813 39.945 40.800 -0.070 0.000 1.021 347 D HN 0.657 nan 8.370 nan 0.000 0.420 348 F N -2.843 117.087 119.950 -0.032 0.000 2.935 348 F HA -0.344 4.186 4.527 0.006 0.000 0.317 348 F C 1.137 176.929 175.800 -0.013 0.000 0.699 348 F CA 1.323 59.291 58.000 -0.053 0.000 1.127 348 F CB -1.853 37.126 39.000 -0.034 0.000 1.491 348 F HN 0.299 nan 8.300 nan 0.000 0.337 349 Q N -0.432 119.430 119.800 0.103 0.000 2.484 349 Q HA 0.746 5.089 4.340 0.006 0.000 0.285 349 Q C -1.138 174.779 176.000 -0.138 0.000 1.097 349 Q CA -1.470 54.311 55.803 -0.037 0.000 0.802 349 Q CB 2.739 31.341 28.738 -0.228 0.000 1.444 349 Q HN 0.124 nan 8.270 nan 0.000 0.429 350 L N 1.265 122.336 121.223 -0.253 0.000 2.282 350 L HA 0.363 4.706 4.340 0.006 0.000 0.288 350 L C -1.197 175.388 176.870 -0.475 0.000 1.033 350 L CA -0.021 54.579 54.840 -0.401 0.000 0.807 350 L CB 0.797 42.658 42.059 -0.330 0.000 1.209 350 L HN 0.531 nan 8.230 nan 0.000 0.423 351 H N 6.348 125.284 119.070 -0.223 0.000 2.459 351 H HA 0.452 5.012 4.556 0.006 0.000 0.332 351 H C -0.737 174.500 175.328 -0.153 0.000 1.094 351 H CA -0.759 55.201 56.048 -0.146 0.000 1.224 351 H CB 1.882 31.578 29.762 -0.111 0.000 1.449 351 H HN 0.423 nan 8.280 nan 0.000 0.484 352 I N 5.612 126.143 120.570 -0.064 0.000 2.362 352 I HA 0.195 4.369 4.170 0.006 0.000 0.289 352 I C -2.004 174.075 176.117 -0.064 0.000 0.994 352 I CA -2.396 58.834 61.300 -0.117 0.000 1.158 352 I CB 1.254 39.093 38.000 -0.269 0.000 1.315 352 I HN 0.335 nan 8.210 nan 0.000 0.451 353 P HA 0.320 nan 4.420 nan 0.000 0.274 353 P C -0.293 177.021 177.300 0.024 0.000 1.256 353 P CA -0.566 62.537 63.100 0.005 0.000 0.795 353 P CB 0.981 32.691 31.700 0.016 0.000 1.038 354 R N -0.343 120.173 120.500 0.026 0.000 2.893 354 R HA 0.204 4.547 4.340 0.006 0.000 0.317 354 R C 0.437 176.762 176.300 0.042 0.000 1.239 354 R CA -0.147 55.976 56.100 0.038 0.000 1.128 354 R CB -0.509 29.803 30.300 0.021 0.000 1.377 354 R HN 0.552 nan 8.270 nan 0.000 0.583 355 T N -1.870 112.715 114.554 0.051 0.000 2.899 355 T HA 0.379 4.732 4.350 0.006 0.000 0.284 355 T C -2.341 172.378 174.700 0.031 0.000 1.004 355 T CA -2.294 59.827 62.100 0.035 0.000 1.043 355 T CB 1.572 70.458 68.868 0.030 0.000 1.013 355 T HN -0.156 nan 8.240 nan 0.000 0.518 356 P HA 0.363 nan 4.420 nan 0.000 0.269 356 P C 1.125 178.402 177.300 -0.040 0.000 1.209 356 P CA 1.153 64.246 63.100 -0.012 0.000 0.776 356 P CB 0.048 31.741 31.700 -0.012 0.000 0.876 357 G N 1.592 110.346 108.800 -0.077 0.000 2.574 357 G HA2 -0.307 3.656 3.960 0.006 0.000 0.286 357 G HA3 -0.307 3.656 3.960 0.006 0.000 0.286 357 G C 0.652 175.400 174.900 -0.254 0.000 1.212 357 G CA 0.170 45.188 45.100 -0.137 0.000 0.979 357 G HN 0.486 nan 8.290 nan 0.000 0.557 358 L N 2.005 123.094 121.223 -0.224 0.000 2.558 358 L HA 0.374 4.717 4.340 0.006 0.000 0.225 358 L C 2.326 179.177 176.870 -0.032 0.000 1.128 358 L CA 0.956 55.649 54.840 -0.245 0.000 0.868 358 L CB -0.395 41.579 42.059 -0.141 0.000 1.006 358 L HN 2.023 nan 8.230 nan 0.000 0.454 359 G N 0.885 109.671 108.800 -0.024 0.000 2.160 359 G HA2 -0.272 3.692 3.960 0.006 0.000 0.251 359 G HA3 -0.272 3.692 3.960 0.006 0.000 0.251 359 G C -0.070 174.841 174.900 0.018 0.000 1.008 359 G CA 0.151 45.263 45.100 0.020 0.000 0.724 359 G HN 0.262 nan 8.290 nan 0.000 0.514 360 L N 0.039 121.264 121.223 0.004 0.000 2.341 360 L HA 0.888 5.231 4.340 0.006 0.000 0.267 360 L C 0.397 177.270 176.870 0.005 0.000 1.009 360 L CA -0.516 54.330 54.840 0.010 0.000 0.819 360 L CB 2.556 44.623 42.059 0.013 0.000 1.323 360 L HN 0.332 nan 8.230 nan 0.000 0.425 361 T N -0.944 113.617 114.554 0.012 0.000 2.912 361 T HA 0.625 4.979 4.350 0.006 0.000 0.299 361 T C -0.536 174.175 174.700 0.019 0.000 1.052 361 T CA -0.811 61.295 62.100 0.011 0.000 0.996 361 T CB 1.295 70.169 68.868 0.011 0.000 1.070 361 T HN 0.322 nan 8.240 nan 0.000 0.465 362 L N 2.070 123.305 121.223 0.019 0.000 2.439 362 L HA 0.361 4.704 4.340 0.006 0.000 0.269 362 L C 0.360 177.248 176.870 0.030 0.000 1.179 362 L CA -0.456 54.400 54.840 0.027 0.000 0.828 362 L CB 0.423 42.497 42.059 0.025 0.000 1.106 362 L HN 0.752 nan 8.230 nan 0.000 0.467 363 D N 2.102 122.526 120.400 0.041 0.000 2.467 363 D HA 0.050 4.694 4.640 0.006 0.000 0.220 363 D C 0.886 177.211 176.300 0.041 0.000 1.103 363 D CA -0.255 53.770 54.000 0.042 0.000 0.886 363 D CB 0.900 41.735 40.800 0.059 0.000 1.025 363 D HN 0.397 nan 8.370 nan 0.000 0.514 364 E N 2.572 122.788 120.200 0.027 0.000 2.160 364 E HA -0.233 4.121 4.350 0.006 0.000 0.195 364 E C 1.320 177.927 176.600 0.012 0.000 0.991 364 E CA 1.229 57.641 56.400 0.019 0.000 0.810 364 E CB 0.224 29.931 29.700 0.011 0.000 0.742 364 E HN 0.649 nan 8.360 nan 0.000 0.466 365 Q N 0.153 119.958 119.800 0.009 0.000 2.049 365 Q HA -0.007 4.336 4.340 0.006 0.000 0.198 365 Q C 2.260 178.245 176.000 -0.026 0.000 0.971 365 Q CA 0.977 56.773 55.803 -0.011 0.000 0.833 365 Q CB -0.034 28.698 28.738 -0.010 0.000 0.896 365 Q HN 0.121 nan 8.270 nan 0.000 0.434 366 R N -0.044 120.469 120.500 0.022 0.000 2.115 366 R HA -0.082 4.262 4.340 0.006 0.000 0.226 366 R C 2.180 178.549 176.300 0.114 0.000 1.100 366 R CA 0.721 56.860 56.100 0.066 0.000 0.980 366 R CB -0.307 30.119 30.300 0.211 0.000 0.875 366 R HN 0.189 nan 8.270 nan 0.000 0.445 367 L N 0.843 122.125 121.223 0.098 0.000 1.994 367 L HA -0.114 4.230 4.340 0.006 0.000 0.208 367 L C 2.240 179.142 176.870 0.054 0.000 1.071 367 L CA 2.060 56.961 54.840 0.101 0.000 0.745 367 L CB -0.641 41.457 42.059 0.065 0.000 0.892 367 L HN 0.094 nan 8.230 nan 0.000 0.431 368 A N -0.671 122.151 122.820 0.002 0.000 2.019 368 A HA -0.224 4.100 4.320 0.006 0.000 0.219 368 A C 2.531 180.067 177.584 -0.079 0.000 1.164 368 A CA 1.682 53.703 52.037 -0.026 0.000 0.644 368 A CB -0.656 18.325 19.000 -0.031 0.000 0.805 368 A HN 0.532 nan 8.150 nan 0.000 0.449 369 R N -1.912 118.483 120.500 -0.174 0.000 2.090 369 R HA -0.025 4.319 4.340 0.006 0.000 0.228 369 R C 0.821 176.842 176.300 -0.465 0.000 1.110 369 R CA 1.393 57.262 56.100 -0.385 0.000 0.973 369 R CB -0.156 29.781 30.300 -0.605 0.000 0.869 369 R HN 0.469 nan 8.270 nan 0.000 0.440 370 F N 0.156 120.113 119.950 0.013 0.000 2.721 370 F HA 0.404 4.934 4.527 0.006 0.000 0.301 370 F C 0.706 176.514 175.800 0.013 0.000 1.096 370 F CA -0.384 57.624 58.000 0.014 0.000 1.308 370 F CB 0.212 39.222 39.000 0.017 0.000 1.086 370 F HN -0.049 nan 8.300 nan 0.000 0.587 371 A N 1.898 124.799 122.820 0.134 0.000 2.450 371 A HA 0.465 4.789 4.320 0.006 0.000 0.255 371 A C 0.745 178.368 177.584 0.065 0.000 1.096 371 A CA -0.519 51.572 52.037 0.089 0.000 0.778 371 A CB 0.092 19.125 19.000 0.055 0.000 1.031 371 A HN 0.468 nan 8.150 nan 0.000 0.494 372 R N 0.000 120.536 120.500 0.061 0.000 2.786 372 R HA 0.000 4.344 4.340 0.006 0.000 0.208 372 R CA 0.000 56.127 56.100 0.045 0.000 0.921 372 R CB 0.000 30.328 30.300 0.046 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535