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 2drq_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTTEGAFYTR EYRNLFKEFG YSEAEIQERV KDTWEQLFGD NPXXKIYYEV DATA SEQUENCE GDDLGYLLDT GNLDVRTEGM SYGMMMAVQM DRKDIFDRIW NWTMKNMYMT DATA SEQUENCE EGVHAGYFAW SCQPDGTKNS WGPAPDGEEY FALALFFASH RWGDGDEQPF DATA SEQUENCE NYSEQARKLL HTCVHNGEGG PGHPMWNRDN KLIKFIPEVE FSDPSYHLPH DATA SEQUENCE FYELFSLWAN EEDRVFWKEA AEASREYLKI ACHPETGLAP EYAYYDGTPN DATA SEQUENCE DEKGYGHFFS GSYRVAANIG LDAEWFGGSE WSAEEINKIQ AFFADKEPED DATA SEQUENCE YRRYKIDGEP FEEKSLHPVG LIATNAMGSL ASVDGPYAKA NVDLFWNTPV DATA SEQUENCE RTGNRRYYDN CLYLFAMLAL SGNFKIWFP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.046 0.000 0.988 3 K CA 0.000 56.325 56.287 0.064 0.000 0.838 3 K CB 0.000 32.543 32.500 0.072 0.000 1.064 4 T N 0.090 114.674 114.554 0.051 0.000 2.999 4 T HA 0.091 4.441 4.350 -0.001 0.000 0.247 4 T C 0.379 175.095 174.700 0.025 0.000 1.012 4 T CA 1.192 63.314 62.100 0.037 0.000 1.048 4 T CB 0.505 69.399 68.868 0.043 0.000 1.020 4 T HN 0.764 nan 8.240 nan 0.000 0.478 5 T N 0.667 115.241 114.554 0.033 0.000 2.907 5 T HA 0.601 4.950 4.350 -0.001 0.000 0.290 5 T C -1.154 173.565 174.700 0.031 0.000 1.066 5 T CA -1.087 61.027 62.100 0.023 0.000 1.012 5 T CB 2.048 70.930 68.868 0.025 0.000 1.184 5 T HN 0.289 nan 8.240 nan 0.000 0.522 6 E N 0.795 121.005 120.200 0.015 0.000 2.229 6 E HA 0.531 4.880 4.350 -0.001 0.000 0.283 6 E C 0.524 177.191 176.600 0.111 0.000 1.030 6 E CA -1.161 55.266 56.400 0.044 0.000 0.836 6 E CB 0.677 30.362 29.700 -0.025 0.000 1.068 6 E HN 0.862 nan 8.360 nan 0.000 0.401 7 G N 1.763 110.709 108.800 0.244 0.000 2.599 7 G HA2 0.281 4.241 3.960 -0.001 0.000 0.264 7 G HA3 0.281 4.241 3.960 -0.001 0.000 0.264 7 G C 0.861 175.769 174.900 0.014 0.000 1.200 7 G CA -0.277 44.903 45.100 0.135 0.000 0.896 7 G HN 0.675 nan 8.290 nan 0.000 0.536 8 A N 0.266 122.985 122.820 -0.168 0.000 2.019 8 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 8 A C 1.978 179.289 177.584 -0.455 0.000 1.164 8 A CA 1.704 53.451 52.037 -0.484 0.000 0.644 8 A CB -0.554 17.885 19.000 -0.934 0.000 0.805 8 A HN 0.803 nan 8.150 nan 0.000 0.449 9 F N -0.282 119.321 119.950 -0.578 0.000 2.120 9 F HA -0.263 4.264 4.527 -0.001 0.000 0.300 9 F C 1.919 177.382 175.800 -0.562 0.000 1.095 9 F CA 2.022 59.636 58.000 -0.642 0.000 1.249 9 F CB -0.291 37.992 39.000 -1.194 0.000 0.995 9 F HN 0.347 nan 8.300 nan 0.000 0.480 10 Y N -0.331 119.862 120.300 -0.179 0.000 2.262 10 Y HA -0.046 4.504 4.550 -0.001 0.000 0.295 10 Y C 2.892 178.623 175.900 -0.282 0.000 1.121 10 Y CA 1.442 59.401 58.100 -0.234 0.000 1.144 10 Y CB -1.316 37.120 38.460 -0.041 0.000 1.043 10 Y HN 0.115 nan 8.280 nan 0.000 0.528 11 T N -2.588 111.911 114.554 -0.092 0.000 3.014 11 T HA 0.003 4.353 4.350 -0.001 0.000 0.263 11 T C 0.946 175.501 174.700 -0.241 0.000 1.078 11 T CA 0.405 62.417 62.100 -0.147 0.000 1.135 11 T CB -0.096 68.696 68.868 -0.127 0.000 0.895 11 T HN 0.184 nan 8.240 nan 0.000 0.480 12 R N 0.896 121.183 120.500 -0.356 0.000 3.875 12 R HA -0.113 4.227 4.340 -0.001 0.000 0.321 12 R C -0.828 175.263 176.300 -0.347 0.000 1.196 12 R CA 0.873 56.752 56.100 -0.369 0.000 0.868 12 R CB -2.777 27.352 30.300 -0.284 0.000 1.333 12 R HN 0.704 nan 8.270 nan 0.000 0.522 13 E N 0.125 120.072 120.200 -0.421 0.000 2.176 13 E HA 0.376 4.725 4.350 -0.001 0.000 0.267 13 E C -0.873 175.470 176.600 -0.427 0.000 0.893 13 E CA -0.655 55.577 56.400 -0.280 0.000 0.761 13 E CB 1.065 30.679 29.700 -0.145 0.000 1.133 13 E HN 0.015 nan 8.360 nan 0.000 0.409 14 Y N 1.239 121.519 120.300 -0.033 0.000 2.330 14 Y HA 0.239 4.789 4.550 -0.001 0.000 0.336 14 Y C 0.694 176.599 175.900 0.008 0.000 1.036 14 Y CA -0.751 57.350 58.100 0.002 0.000 1.125 14 Y CB 1.040 39.513 38.460 0.021 0.000 1.194 14 Y HN 0.309 nan 8.280 nan 0.000 0.469 15 R N 2.840 123.399 120.500 0.099 0.000 2.484 15 R HA -0.007 4.333 4.340 -0.001 0.000 0.293 15 R C -0.295 176.039 176.300 0.057 0.000 1.023 15 R CA -0.059 56.064 56.100 0.039 0.000 1.037 15 R CB 0.229 30.518 30.300 -0.018 0.000 0.951 15 R HN 0.637 nan 8.270 nan 0.000 0.418 16 N N 5.367 124.096 118.700 0.049 0.000 2.767 16 N HA -0.012 4.728 4.740 -0.001 0.000 0.238 16 N C 0.649 176.156 175.510 -0.006 0.000 1.083 16 N CA -0.169 52.925 53.050 0.073 0.000 0.964 16 N CB 0.713 39.275 38.487 0.124 0.000 1.252 16 N HN 0.602 nan 8.380 nan 0.000 0.512 17 L N 3.650 124.795 121.223 -0.130 0.000 2.083 17 L HA 0.043 4.382 4.340 -0.001 0.000 0.209 17 L C 1.303 178.039 176.870 -0.223 0.000 1.083 17 L CA 1.601 56.236 54.840 -0.341 0.000 0.752 17 L CB -0.675 41.103 42.059 -0.468 0.000 0.899 17 L HN 0.361 nan 8.230 nan 0.000 0.433 18 F N 0.378 120.351 119.950 0.037 0.000 2.091 18 F HA -0.273 4.254 4.527 -0.001 0.000 0.299 18 F C 2.611 178.541 175.800 0.216 0.000 1.103 18 F CA 2.041 60.151 58.000 0.185 0.000 1.228 18 F CB -0.939 38.148 39.000 0.145 0.000 0.984 18 F HN 0.129 nan 8.300 nan 0.000 0.477 19 K N 0.603 121.194 120.400 0.318 0.000 2.026 19 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 19 K C 1.875 178.554 176.600 0.131 0.000 1.048 19 K CA 1.786 58.192 56.287 0.197 0.000 0.929 19 K CB -0.242 32.344 32.500 0.144 0.000 0.713 19 K HN 0.267 nan 8.250 nan 0.000 0.439 20 E N -0.518 119.717 120.200 0.059 0.000 2.209 20 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 20 E C 1.286 177.999 176.600 0.188 0.000 0.993 20 E CA 0.743 57.160 56.400 0.030 0.000 0.819 20 E CB -0.064 29.575 29.700 -0.102 0.000 0.745 20 E HN 0.315 nan 8.360 nan 0.000 0.477 21 F N -0.411 119.599 119.950 0.100 0.000 2.773 21 F HA 0.237 4.764 4.527 -0.000 0.000 0.304 21 F C 1.627 177.375 175.800 -0.086 0.000 1.129 21 F CA 0.552 58.590 58.000 0.063 0.000 1.378 21 F CB 0.480 39.589 39.000 0.182 0.000 1.095 21 F HN 0.078 nan 8.300 nan 0.000 0.565 22 G N -1.091 107.758 108.800 0.081 0.000 2.179 22 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 22 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 22 G C -0.025 174.704 174.900 -0.285 0.000 0.990 22 G CA -0.632 44.390 45.100 -0.129 0.000 0.646 22 G HN 0.238 nan 8.290 nan 0.000 0.517 23 Y N 2.326 122.569 120.300 -0.095 0.000 2.346 23 Y HA 0.480 5.030 4.550 -0.001 0.000 0.330 23 Y C 1.424 177.247 175.900 -0.128 0.000 1.178 23 Y CA 0.161 58.097 58.100 -0.272 0.000 1.331 23 Y CB 1.052 39.168 38.460 -0.573 0.000 1.253 23 Y HN 0.363 nan 8.280 nan 0.000 0.529 24 S N 1.151 116.864 115.700 0.021 0.000 2.576 24 S HA 0.041 4.510 4.470 -0.001 0.000 0.276 24 S C 1.059 175.714 174.600 0.091 0.000 1.339 24 S CA -0.227 58.003 58.200 0.049 0.000 1.039 24 S CB 0.956 64.181 63.200 0.040 0.000 0.902 24 S HN 0.850 nan 8.310 nan 0.000 0.516 25 E N 2.547 122.797 120.200 0.084 0.000 2.085 25 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 25 E C 1.920 178.578 176.600 0.097 0.000 0.994 25 E CA 1.287 57.745 56.400 0.095 0.000 0.801 25 E CB -0.670 29.076 29.700 0.076 0.000 0.743 25 E HN 0.781 nan 8.360 nan 0.000 0.453 26 A N 1.317 124.187 122.820 0.084 0.000 1.898 26 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 26 A C 2.125 179.772 177.584 0.106 0.000 1.181 26 A CA 1.347 53.432 52.037 0.081 0.000 0.620 26 A CB -0.306 18.733 19.000 0.064 0.000 0.819 26 A HN 0.168 nan 8.150 nan 0.000 0.442 27 E N 0.039 120.324 120.200 0.142 0.000 2.150 27 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 27 E C 1.918 178.690 176.600 0.286 0.000 0.985 27 E CA 0.863 57.400 56.400 0.228 0.000 0.814 27 E CB -0.373 29.516 29.700 0.315 0.000 0.752 27 E HN 0.734 nan 8.360 nan 0.000 0.466 28 I N 1.129 121.849 120.570 0.250 0.000 2.179 28 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 28 I C 2.846 179.035 176.117 0.120 0.000 1.088 28 I CA 1.249 62.669 61.300 0.200 0.000 1.357 28 I CB -0.276 37.842 38.000 0.196 0.000 1.051 28 I HN 0.110 nan 8.210 nan 0.000 0.409 29 Q N 1.071 120.938 119.800 0.111 0.000 2.084 29 Q HA -0.299 4.041 4.340 -0.001 0.000 0.202 29 Q C 2.146 178.180 176.000 0.056 0.000 0.978 29 Q CA 2.023 57.876 55.803 0.082 0.000 0.844 29 Q CB -0.110 28.671 28.738 0.071 0.000 0.898 29 Q HN 0.534 nan 8.270 nan 0.000 0.426 30 E N -0.173 120.058 120.200 0.052 0.000 2.051 30 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 30 E C 2.144 178.735 176.600 -0.014 0.000 0.991 30 E CA 1.083 57.499 56.400 0.026 0.000 0.799 30 E CB -0.015 29.705 29.700 0.033 0.000 0.748 30 E HN 0.113 nan 8.360 nan 0.000 0.449 31 R N 0.216 120.676 120.500 -0.066 0.000 2.092 31 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 31 R C 2.155 178.404 176.300 -0.084 0.000 1.119 31 R CA 1.183 57.165 56.100 -0.196 0.000 0.970 31 R CB -0.634 29.366 30.300 -0.500 0.000 0.864 31 R HN 0.122 nan 8.270 nan 0.000 0.440 32 V N 0.842 120.757 119.914 0.002 0.000 2.307 32 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 32 V C 2.363 178.524 176.094 0.111 0.000 1.045 32 V CA 2.197 64.551 62.300 0.090 0.000 1.024 32 V CB -0.529 31.366 31.823 0.119 0.000 0.651 32 V HN 0.395 nan 8.190 nan 0.000 0.449 33 K N 0.032 120.480 120.400 0.081 0.000 2.026 33 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 33 K C 1.823 178.507 176.600 0.141 0.000 1.048 33 K CA 2.038 58.392 56.287 0.113 0.000 0.929 33 K CB -0.286 32.254 32.500 0.066 0.000 0.713 33 K HN 0.424 nan 8.250 nan 0.000 0.439 34 D N 0.082 120.517 120.400 0.059 0.000 2.123 34 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 34 D C 1.776 178.084 176.300 0.014 0.000 0.992 34 D CA 1.654 55.664 54.000 0.017 0.000 0.833 34 D CB -0.499 40.272 40.800 -0.047 0.000 0.954 34 D HN 0.296 nan 8.370 nan 0.000 0.455 35 T N 0.258 114.835 114.554 0.037 0.000 2.708 35 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 35 T C 1.651 176.415 174.700 0.107 0.000 1.037 35 T CA 0.939 63.061 62.100 0.036 0.000 1.146 35 T CB -0.404 68.548 68.868 0.141 0.000 0.865 35 T HN 0.370 nan 8.240 nan 0.000 0.435 36 W N 2.385 123.698 121.300 0.022 0.000 2.318 36 W HA -0.183 4.476 4.660 -0.001 0.000 0.313 36 W C 1.813 178.392 176.519 0.100 0.000 1.221 36 W CA 1.444 58.818 57.345 0.048 0.000 1.266 36 W CB -0.186 29.250 29.460 -0.040 0.000 1.150 36 W HN 0.229 nan 8.180 nan 0.000 0.496 37 E N 0.372 120.607 120.200 0.059 0.000 2.106 37 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 37 E C 2.075 178.606 176.600 -0.116 0.000 0.984 37 E CA 1.430 57.806 56.400 -0.040 0.000 0.806 37 E CB -0.726 29.011 29.700 0.062 0.000 0.750 37 E HN 0.589 nan 8.360 nan 0.000 0.458 38 Q N -0.242 119.497 119.800 -0.102 0.000 2.224 38 Q HA -0.094 4.246 4.340 -0.001 0.000 0.203 38 Q C 1.797 177.680 176.000 -0.195 0.000 0.970 38 Q CA 0.650 56.368 55.803 -0.141 0.000 0.865 38 Q CB 0.119 28.767 28.738 -0.150 0.000 0.922 38 Q HN 0.127 nan 8.270 nan 0.000 0.445 39 L N -1.983 119.113 121.223 -0.212 0.000 2.221 39 L HA 0.038 4.377 4.340 -0.001 0.000 0.202 39 L C 1.359 177.898 176.870 -0.552 0.000 1.074 39 L CA 1.523 56.170 54.840 -0.321 0.000 0.795 39 L CB -0.115 41.816 42.059 -0.213 0.000 0.960 39 L HN 0.113 nan 8.230 nan 0.000 0.458 40 F N -1.070 118.514 119.950 -0.610 0.000 2.720 40 F HA 0.384 4.910 4.527 -0.001 0.000 0.301 40 F C 1.548 177.133 175.800 -0.359 0.000 1.103 40 F CA -0.219 57.413 58.000 -0.613 0.000 1.291 40 F CB -0.050 38.105 39.000 -1.408 0.000 1.086 40 F HN -0.003 nan 8.300 nan 0.000 0.592 41 G N -0.037 108.651 108.800 -0.186 0.000 2.557 41 G HA2 0.231 4.191 3.960 -0.001 0.000 0.292 41 G HA3 0.231 4.191 3.960 -0.001 0.000 0.292 41 G C -0.666 174.159 174.900 -0.125 0.000 1.237 41 G CA -0.406 44.635 45.100 -0.098 0.000 0.978 41 G HN 0.180 nan 8.290 nan 0.000 0.498 42 D N -1.008 119.342 120.400 -0.084 0.000 3.168 42 D HA 0.042 4.682 4.640 -0.001 0.000 0.255 42 D C -0.094 176.152 176.300 -0.090 0.000 1.314 42 D CA -0.506 53.434 54.000 -0.100 0.000 0.900 42 D CB -0.224 40.537 40.800 -0.064 0.000 1.072 42 D HN 0.197 nan 8.370 nan 0.000 0.487 43 N N 2.129 120.762 118.700 -0.112 0.000 2.626 43 N HA 0.180 4.920 4.740 -0.001 0.000 0.249 43 N C -2.500 172.948 175.510 -0.103 0.000 1.021 43 N CA -1.204 51.792 53.050 -0.090 0.000 0.886 43 N CB 1.849 40.291 38.487 -0.075 0.000 1.149 43 N HN 0.077 nan 8.380 nan 0.000 0.517 48 I N -0.325 120.017 120.570 -0.380 0.000 4.730 48 I HA 0.334 4.504 4.170 -0.001 0.000 0.332 48 I C -0.581 175.375 176.117 -0.270 0.000 1.299 48 I CA -0.423 60.773 61.300 -0.173 0.000 1.294 48 I CB 0.517 38.476 38.000 -0.068 0.000 1.317 48 I HN 0.463 nan 8.210 nan 0.000 0.457 49 Y N 2.037 121.851 120.300 -0.809 0.000 2.360 49 Y HA 0.656 5.205 4.550 -0.001 0.000 0.337 49 Y C -1.751 173.611 175.900 -0.897 0.000 1.039 49 Y CA -1.167 56.474 58.100 -0.766 0.000 1.109 49 Y CB 1.196 39.014 38.460 -1.069 0.000 1.201 49 Y HN 0.027 nan 8.280 nan 0.000 0.458 50 Y N 3.953 123.439 120.300 -1.356 0.000 2.346 50 Y HA 0.313 4.863 4.550 -0.001 0.000 0.332 50 Y C -0.241 174.890 175.900 -1.283 0.000 0.985 50 Y CA -1.018 56.386 58.100 -1.161 0.000 1.112 50 Y CB 1.668 39.494 38.460 -1.057 0.000 1.170 50 Y HN 0.620 nan 8.280 nan 0.000 0.447 51 E N 2.009 121.762 120.200 -0.745 0.000 2.343 51 E HA 0.625 4.974 4.350 -0.001 0.000 0.269 51 E C -1.352 175.134 176.600 -0.190 0.000 1.047 51 E CA -0.473 55.687 56.400 -0.399 0.000 0.874 51 E CB 1.096 30.704 29.700 -0.154 0.000 1.033 51 E HN 0.391 nan 8.360 nan 0.000 0.409 52 V N 4.033 123.920 119.914 -0.045 0.000 2.524 52 V HA 0.492 4.611 4.120 -0.001 0.000 0.297 52 V C 0.548 176.701 176.094 0.098 0.000 1.035 52 V CA 0.018 62.356 62.300 0.063 0.000 0.867 52 V CB 0.885 32.826 31.823 0.197 0.000 1.004 52 V HN 1.040 nan 8.190 nan 0.000 0.426 53 G N 4.847 113.692 108.800 0.075 0.000 2.578 53 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.275 53 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.275 53 G C 0.277 175.220 174.900 0.072 0.000 1.271 53 G CA 0.694 45.837 45.100 0.072 0.000 0.941 53 G HN 0.661 nan 8.290 nan 0.000 0.564 54 D N 0.909 121.351 120.400 0.071 0.000 2.333 54 D HA 0.153 4.793 4.640 -0.001 0.000 0.208 54 D C 1.627 177.980 176.300 0.088 0.000 0.984 54 D CA 1.507 55.547 54.000 0.066 0.000 0.873 54 D CB 0.132 40.961 40.800 0.047 0.000 0.935 54 D HN 0.589 nan 8.370 nan 0.000 0.521 55 D N -0.871 119.600 120.400 0.118 0.000 2.538 55 D HA 0.073 4.713 4.640 -0.001 0.000 0.241 55 D C 0.298 176.733 176.300 0.225 0.000 1.297 55 D CA -0.095 53.996 54.000 0.151 0.000 0.804 55 D CB 0.115 40.994 40.800 0.132 0.000 1.122 55 D HN 0.083 nan 8.370 nan 0.000 0.519 56 L N -0.348 121.017 121.223 0.236 0.000 2.327 56 L HA 0.884 5.224 4.340 -0.001 0.000 0.258 56 L C 0.054 177.094 176.870 0.283 0.000 1.024 56 L CA -0.792 54.249 54.840 0.335 0.000 0.825 56 L CB 2.555 44.856 42.059 0.403 0.000 1.386 56 L HN 0.112 nan 8.230 nan 0.000 0.417 57 G N 0.279 109.264 108.800 0.309 0.000 2.519 57 G HA2 0.559 4.518 3.960 -0.001 0.000 0.292 57 G HA3 0.559 4.518 3.960 -0.001 0.000 0.292 57 G C -2.357 172.533 174.900 -0.015 0.000 1.507 57 G CA -0.470 44.656 45.100 0.042 0.000 0.806 57 G HN 0.607 nan 8.290 nan 0.000 0.523 58 Y N -1.375 118.771 120.300 -0.256 0.000 2.638 58 Y HA 0.808 5.357 4.550 -0.001 0.000 0.335 58 Y C -1.557 174.268 175.900 -0.125 0.000 1.155 58 Y CA -1.776 56.114 58.100 -0.351 0.000 1.046 58 Y CB 1.155 39.011 38.460 -1.005 0.000 1.303 58 Y HN 0.473 nan 8.280 nan 0.000 0.460 59 L N 3.011 124.321 121.223 0.145 0.000 2.289 59 L HA 0.501 4.840 4.340 -0.001 0.000 0.285 59 L C -0.718 176.211 176.870 0.099 0.000 1.049 59 L CA -0.467 54.456 54.840 0.138 0.000 0.804 59 L CB 1.360 43.527 42.059 0.180 0.000 1.195 59 L HN 0.686 nan 8.230 nan 0.000 0.428 60 L N 3.564 124.863 121.223 0.127 0.000 2.282 60 L HA 0.405 4.745 4.340 -0.001 0.000 0.288 60 L C -0.278 176.422 176.870 -0.283 0.000 1.033 60 L CA -0.148 54.667 54.840 -0.042 0.000 0.807 60 L CB 1.174 43.238 42.059 0.008 0.000 1.209 60 L HN 0.490 nan 8.230 nan 0.000 0.423 61 D N 2.762 122.835 120.400 -0.545 0.000 2.359 61 D HA 0.018 4.658 4.640 -0.001 0.000 0.250 61 D C 1.112 177.304 176.300 -0.181 0.000 1.264 61 D CA 0.422 54.040 54.000 -0.637 0.000 0.911 61 D CB 1.131 41.585 40.800 -0.578 0.000 1.056 61 D HN 0.785 nan 8.370 nan 0.000 0.499 62 T N 0.576 115.122 114.554 -0.014 0.000 2.833 62 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 62 T C 1.853 176.583 174.700 0.050 0.000 1.054 62 T CA 0.966 63.092 62.100 0.043 0.000 1.135 62 T CB -0.216 68.725 68.868 0.123 0.000 0.869 62 T HN 0.345 nan 8.240 nan 0.000 0.466 63 G N 1.656 110.515 108.800 0.098 0.000 2.404 63 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.214 63 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.214 63 G C 1.621 176.556 174.900 0.059 0.000 1.189 63 G CA 0.270 45.433 45.100 0.106 0.000 0.789 63 G HN 0.515 nan 8.290 nan 0.000 0.533 64 N N 0.427 119.149 118.700 0.037 0.000 2.336 64 N HA 0.121 4.861 4.740 -0.001 0.000 0.189 64 N C 0.447 175.932 175.510 -0.041 0.000 1.113 64 N CA -0.020 53.038 53.050 0.014 0.000 0.858 64 N CB 0.529 39.038 38.487 0.036 0.000 0.970 64 N HN 0.224 nan 8.380 nan 0.000 0.471 65 L N 1.616 122.800 121.223 -0.065 0.000 3.678 65 L HA -0.261 4.078 4.340 -0.001 0.000 0.425 65 L C -0.652 176.131 176.870 -0.144 0.000 1.240 65 L CA 0.645 55.425 54.840 -0.101 0.000 0.876 65 L CB -1.795 40.220 42.059 -0.073 0.000 1.766 65 L HN 0.316 nan 8.230 nan 0.000 0.917 66 D N -2.050 118.238 120.400 -0.187 0.000 2.592 66 D HA 0.686 5.326 4.640 -0.001 0.000 0.263 66 D C -0.419 175.706 176.300 -0.291 0.000 1.132 66 D CA -0.637 53.224 54.000 -0.231 0.000 0.996 66 D CB 1.857 42.512 40.800 -0.243 0.000 1.442 66 D HN -0.175 nan 8.370 nan 0.000 0.486 67 V N 0.393 120.131 119.914 -0.293 0.000 2.384 67 V HA 0.526 4.646 4.120 -0.001 0.000 0.287 67 V C 0.042 176.026 176.094 -0.183 0.000 1.020 67 V CA -0.680 61.435 62.300 -0.308 0.000 0.850 67 V CB 0.988 32.494 31.823 -0.529 0.000 0.987 67 V HN 0.391 nan 8.190 nan 0.000 0.436 68 R N 1.763 122.183 120.500 -0.133 0.000 2.604 68 R HA 0.439 4.778 4.340 -0.001 0.000 0.287 68 R C 1.461 177.815 176.300 0.090 0.000 0.970 68 R CA -0.075 56.022 56.100 -0.005 0.000 0.946 68 R CB 1.650 31.995 30.300 0.076 0.000 1.127 68 R HN 0.870 nan 8.270 nan 0.000 0.473 69 T N -2.000 112.662 114.554 0.180 0.000 2.833 69 T HA -0.216 4.134 4.350 -0.001 0.000 0.269 69 T C 1.490 176.097 174.700 -0.154 0.000 1.054 69 T CA 1.385 63.586 62.100 0.168 0.000 1.135 69 T CB -0.112 68.947 68.868 0.318 0.000 0.869 69 T HN 0.719 nan 8.240 nan 0.000 0.466 70 E N 1.718 121.830 120.200 -0.147 0.000 2.049 70 E HA -0.142 4.207 4.350 -0.001 0.000 0.198 70 E C 2.448 178.704 176.600 -0.573 0.000 1.007 70 E CA 1.632 57.759 56.400 -0.455 0.000 0.809 70 E CB -0.907 28.655 29.700 -0.231 0.000 0.749 70 E HN 0.634 nan 8.360 nan 0.000 0.450 71 G N 0.603 109.367 108.800 -0.061 0.000 2.394 71 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 71 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 71 G C 1.555 176.556 174.900 0.168 0.000 1.165 71 G CA 0.788 46.020 45.100 0.221 0.000 0.784 71 G HN 0.146 nan 8.290 nan 0.000 0.535 72 M N 2.178 121.851 119.600 0.121 0.000 2.086 72 M HA -0.087 4.393 4.480 -0.001 0.000 0.261 72 M C 3.003 179.438 176.300 0.224 0.000 1.067 72 M CA 1.822 57.267 55.300 0.241 0.000 1.116 72 M CB -1.427 31.412 32.600 0.398 0.000 1.348 72 M HN 0.429 nan 8.290 nan 0.000 0.407 73 S N -0.029 115.587 115.700 -0.140 0.000 2.368 73 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 73 S C 2.043 176.764 174.600 0.202 0.000 1.030 73 S CA 0.990 59.020 58.200 -0.283 0.000 0.999 73 S CB -0.875 61.752 63.200 -0.955 0.000 0.844 73 S HN 0.316 nan 8.310 nan 0.000 0.459 74 Y N 2.718 123.051 120.300 0.055 0.000 2.097 74 Y HA 0.033 4.582 4.550 -0.001 0.000 0.282 74 Y C 3.057 179.120 175.900 0.273 0.000 1.152 74 Y CA 0.363 58.596 58.100 0.222 0.000 1.136 74 Y CB -1.544 36.964 38.460 0.080 0.000 0.975 74 Y HN 0.399 nan 8.280 nan 0.000 0.498 75 G N -0.586 108.460 108.800 0.409 0.000 2.446 75 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 75 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 75 G C 1.783 176.883 174.900 0.334 0.000 1.168 75 G CA 1.307 46.652 45.100 0.408 0.000 0.771 75 G HN 0.332 nan 8.290 nan 0.000 0.551 76 M N -0.691 119.044 119.600 0.224 0.000 2.117 76 M HA 0.009 4.488 4.480 -0.001 0.000 0.262 76 M C 2.540 179.043 176.300 0.338 0.000 1.065 76 M CA 1.580 56.881 55.300 0.003 0.000 1.114 76 M CB -0.260 32.130 32.600 -0.350 0.000 1.361 76 M HN 0.309 nan 8.290 nan 0.000 0.408 77 M N 0.574 120.449 119.600 0.458 0.000 2.080 77 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 77 M C 2.024 178.589 176.300 0.441 0.000 1.068 77 M CA 2.029 57.669 55.300 0.567 0.000 1.109 77 M CB -0.349 32.737 32.600 0.811 0.000 1.342 77 M HN 0.174 nan 8.290 nan 0.000 0.405 78 M N -0.515 119.322 119.600 0.395 0.000 2.073 78 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 78 M C 2.198 178.575 176.300 0.129 0.000 1.070 78 M CA 2.167 57.601 55.300 0.224 0.000 1.103 78 M CB -0.836 31.897 32.600 0.221 0.000 1.321 78 M HN 0.470 nan 8.290 nan 0.000 0.405 79 A N -0.728 122.216 122.820 0.206 0.000 1.902 79 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 79 A C 2.312 180.029 177.584 0.223 0.000 1.181 79 A CA 1.869 54.012 52.037 0.177 0.000 0.623 79 A CB -1.105 18.095 19.000 0.334 0.000 0.818 79 A HN 0.358 nan 8.150 nan 0.000 0.443 80 V N -0.330 119.796 119.914 0.355 0.000 2.548 80 V HA -0.187 3.932 4.120 -0.001 0.000 0.249 80 V C 2.416 178.386 176.094 -0.207 0.000 1.055 80 V CA 2.208 64.531 62.300 0.039 0.000 1.065 80 V CB -0.528 31.201 31.823 -0.158 0.000 0.681 80 V HN 0.573 nan 8.190 nan 0.000 0.462 81 Q N -0.776 119.010 119.800 -0.024 0.000 2.170 81 Q HA -0.075 4.264 4.340 -0.001 0.000 0.203 81 Q C 1.901 177.820 176.000 -0.134 0.000 0.976 81 Q CA 1.288 57.095 55.803 0.007 0.000 0.858 81 Q CB -0.276 28.485 28.738 0.038 0.000 0.907 81 Q HN 0.500 nan 8.270 nan 0.000 0.433 82 M N 0.015 119.454 119.600 -0.269 0.000 2.495 82 M HA 0.027 4.507 4.480 -0.001 0.000 0.237 82 M C -0.225 175.862 176.300 -0.355 0.000 1.131 82 M CA 0.220 55.242 55.300 -0.463 0.000 1.032 82 M CB -0.396 31.570 32.600 -1.057 0.000 1.513 82 M HN 0.050 nan 8.290 nan 0.000 0.488 83 D N 2.274 122.554 120.400 -0.200 0.000 2.705 83 D HA -0.165 4.475 4.640 -0.001 0.000 0.240 83 D C -0.590 175.704 176.300 -0.009 0.000 1.137 83 D CA 0.448 54.446 54.000 -0.005 0.000 0.677 83 D CB -0.194 40.548 40.800 -0.096 0.000 1.049 83 D HN 0.154 nan 8.370 nan 0.000 0.427 84 R N 1.169 121.677 120.500 0.013 0.000 2.477 84 R HA 0.176 4.516 4.340 -0.001 0.000 0.285 84 R C 1.367 177.563 176.300 -0.173 0.000 1.415 84 R CA -0.463 55.571 56.100 -0.110 0.000 1.446 84 R CB 0.733 30.974 30.300 -0.098 0.000 1.110 84 R HN 0.269 nan 8.270 nan 0.000 0.590 85 K N 1.397 121.404 120.400 -0.656 0.000 2.147 85 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 85 K C 1.040 177.425 176.600 -0.358 0.000 1.049 85 K CA 1.993 57.601 56.287 -1.131 0.000 0.936 85 K CB 0.380 31.891 32.500 -1.649 0.000 0.722 85 K HN 0.376 nan 8.250 nan 0.000 0.446 86 D N 0.804 121.075 120.400 -0.214 0.000 2.117 86 D HA -0.213 4.427 4.640 -0.001 0.000 0.197 86 D C 1.965 178.318 176.300 0.090 0.000 0.987 86 D CA 1.257 55.227 54.000 -0.050 0.000 0.829 86 D CB -0.488 40.293 40.800 -0.032 0.000 0.961 86 D HN 0.354 nan 8.370 nan 0.000 0.460 87 I N -0.366 120.267 120.570 0.105 0.000 2.233 87 I HA -0.151 4.019 4.170 -0.001 0.000 0.243 87 I C 2.480 178.749 176.117 0.254 0.000 1.093 87 I CA 0.610 61.996 61.300 0.144 0.000 1.380 87 I CB -0.337 37.668 38.000 0.009 0.000 1.067 87 I HN -0.146 nan 8.210 nan 0.000 0.413 88 F N 2.145 122.175 119.950 0.134 0.000 2.063 88 F HA -0.356 4.171 4.527 -0.001 0.000 0.298 88 F C 2.192 178.216 175.800 0.373 0.000 1.109 88 F CA 2.101 60.254 58.000 0.254 0.000 1.212 88 F CB -0.171 38.989 39.000 0.268 0.000 0.973 88 F HN 0.108 nan 8.300 nan 0.000 0.480 89 D N -0.293 120.486 120.400 0.632 0.000 2.144 89 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 89 D C 2.394 179.048 176.300 0.589 0.000 0.978 89 D CA 1.040 55.465 54.000 0.708 0.000 0.833 89 D CB -0.350 40.642 40.800 0.320 0.000 0.961 89 D HN 0.309 nan 8.370 nan 0.000 0.470 90 R N 0.178 120.926 120.500 0.414 0.000 2.083 90 R HA -0.079 4.260 4.340 -0.001 0.000 0.237 90 R C 2.513 179.079 176.300 0.444 0.000 1.137 90 R CA 0.926 57.263 56.100 0.395 0.000 0.951 90 R CB -0.323 30.197 30.300 0.366 0.000 0.851 90 R HN 0.234 nan 8.270 nan 0.000 0.434 91 I N -0.605 120.222 120.570 0.430 0.000 2.202 91 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 91 I C 2.427 178.815 176.117 0.451 0.000 1.091 91 I CA 1.225 62.770 61.300 0.409 0.000 1.368 91 I CB -0.410 37.787 38.000 0.329 0.000 1.058 91 I HN 0.422 nan 8.210 nan 0.000 0.410 92 W N 2.147 123.559 121.300 0.186 0.000 2.363 92 W HA -0.274 4.385 4.660 -0.001 0.000 0.296 92 W C 2.350 178.973 176.519 0.173 0.000 1.212 92 W CA 1.512 58.936 57.345 0.132 0.000 1.260 92 W CB -0.218 29.355 29.460 0.187 0.000 1.131 92 W HN 0.207 nan 8.180 nan 0.000 0.530 93 N N 0.171 119.030 118.700 0.265 0.000 2.069 93 N HA -0.275 4.465 4.740 -0.001 0.000 0.191 93 N C 1.508 177.061 175.510 0.073 0.000 1.031 93 N CA 2.349 55.453 53.050 0.090 0.000 0.852 93 N CB -1.353 37.356 38.487 0.369 0.000 1.018 93 N HN 0.331 nan 8.380 nan 0.000 0.423 94 W N 1.003 122.343 121.300 0.067 0.000 2.358 94 W HA -0.147 4.513 4.660 -0.001 0.000 0.303 94 W C 2.280 178.802 176.519 0.005 0.000 1.208 94 W CA 2.083 59.468 57.345 0.067 0.000 1.274 94 W CB -0.628 28.936 29.460 0.173 0.000 1.138 94 W HN -0.011 nan 8.180 nan 0.000 0.515 95 T N 0.725 115.514 114.554 0.392 0.000 2.684 95 T HA -0.284 4.066 4.350 -0.001 0.000 0.267 95 T C 1.809 176.501 174.700 -0.013 0.000 1.036 95 T CA 1.880 64.124 62.100 0.240 0.000 1.148 95 T CB -0.465 68.462 68.868 0.098 0.000 0.863 95 T HN 0.009 nan 8.240 nan 0.000 0.436 96 M N 0.722 120.103 119.600 -0.366 0.000 2.175 96 M HA 0.026 4.506 4.480 -0.001 0.000 0.264 96 M C 2.227 178.370 176.300 -0.260 0.000 1.063 96 M CA 1.387 56.420 55.300 -0.446 0.000 1.119 96 M CB -0.825 31.262 32.600 -0.854 0.000 1.377 96 M HN 0.201 nan 8.290 nan 0.000 0.415 97 K N 0.107 120.352 120.400 -0.258 0.000 2.025 97 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 97 K C 1.366 177.789 176.600 -0.295 0.000 1.049 97 K CA 1.571 57.701 56.287 -0.262 0.000 0.933 97 K CB 0.128 32.456 32.500 -0.287 0.000 0.714 97 K HN 0.416 nan 8.250 nan 0.000 0.438 98 N N -1.418 117.056 118.700 -0.376 0.000 2.407 98 N HA 0.113 4.853 4.740 -0.001 0.000 0.182 98 N C 1.362 176.750 175.510 -0.205 0.000 1.079 98 N CA 0.235 53.013 53.050 -0.453 0.000 0.882 98 N CB 0.471 38.310 38.487 -1.079 0.000 1.106 98 N HN 0.029 nan 8.380 nan 0.000 0.461 99 M N -0.704 118.886 119.600 -0.016 0.000 2.657 99 M HA 0.129 4.609 4.480 -0.001 0.000 0.262 99 M C -0.083 176.265 176.300 0.081 0.000 1.213 99 M CA 0.029 55.421 55.300 0.154 0.000 1.182 99 M CB 0.178 33.027 32.600 0.416 0.000 1.303 99 M HN 0.062 nan 8.290 nan 0.000 0.501 100 Y N 2.494 122.715 120.300 -0.133 0.000 2.632 100 Y HA 0.170 4.719 4.550 -0.001 0.000 0.329 100 Y C -0.318 175.325 175.900 -0.428 0.000 1.174 100 Y CA 0.249 58.038 58.100 -0.519 0.000 1.469 100 Y CB 0.334 38.459 38.460 -0.558 0.000 1.242 100 Y HN 0.069 nan 8.280 nan 0.000 0.540 101 M N 5.893 124.871 119.600 -1.037 0.000 2.157 101 M HA 0.176 4.656 4.480 -0.001 0.000 0.354 101 M C 0.808 176.543 176.300 -0.941 0.000 1.170 101 M CA -0.205 54.581 55.300 -0.855 0.000 1.060 101 M CB 1.491 33.697 32.600 -0.656 0.000 1.615 101 M HN 0.802 nan 8.290 nan 0.000 0.460 102 T N -1.404 112.772 114.554 -0.629 0.000 3.023 102 T HA 0.306 4.655 4.350 -0.001 0.000 0.253 102 T C 0.290 174.795 174.700 -0.325 0.000 1.038 102 T CA -0.004 61.846 62.100 -0.416 0.000 0.962 102 T CB 0.166 68.893 68.868 -0.235 0.000 1.018 102 T HN 0.626 nan 8.240 nan 0.000 0.521 103 E N 0.205 120.154 120.200 -0.419 0.000 2.359 103 E HA 0.642 4.991 4.350 -0.001 0.000 0.266 103 E C 0.272 176.769 176.600 -0.171 0.000 0.920 103 E CA -0.481 55.769 56.400 -0.250 0.000 0.788 103 E CB 1.673 31.279 29.700 -0.157 0.000 1.279 103 E HN 0.421 nan 8.360 nan 0.000 0.438 104 G N -0.475 108.393 108.800 0.113 0.000 2.782 104 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.228 104 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.228 104 G C 0.551 175.490 174.900 0.065 0.000 1.372 104 G CA -0.356 44.891 45.100 0.245 0.000 0.862 104 G HN 0.573 nan 8.290 nan 0.000 0.547 105 V N 0.014 119.944 119.914 0.026 0.000 2.594 105 V HA -0.075 4.045 4.120 -0.001 0.000 0.253 105 V C 1.966 177.965 176.094 -0.159 0.000 1.069 105 V CA 3.038 65.267 62.300 -0.118 0.000 1.082 105 V CB -0.617 31.100 31.823 -0.177 0.000 0.680 105 V HN 0.695 nan 8.190 nan 0.000 0.469 106 H N -0.319 118.836 119.070 0.143 0.000 2.505 106 H HA 0.558 5.114 4.556 -0.001 0.000 0.289 106 H C 0.883 176.171 175.328 -0.067 0.000 1.052 106 H CA 0.131 56.284 56.048 0.175 0.000 1.156 106 H CB 0.028 29.958 29.762 0.280 0.000 1.507 106 H HN 0.489 nan 8.280 nan 0.000 0.548 107 A N 0.629 123.378 122.820 -0.119 0.000 2.565 107 A HA 0.350 4.670 4.320 -0.001 0.000 0.237 107 A C 1.623 178.958 177.584 -0.415 0.000 1.053 107 A CA 0.964 52.809 52.037 -0.320 0.000 0.755 107 A CB -0.476 18.373 19.000 -0.251 0.000 0.980 107 A HN 0.702 nan 8.150 nan 0.000 0.506 108 G N 0.507 108.943 108.800 -0.607 0.000 2.213 108 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.226 108 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.226 108 G C 0.031 174.674 174.900 -0.429 0.000 0.992 108 G CA 0.516 45.333 45.100 -0.471 0.000 0.632 108 G HN 0.823 nan 8.290 nan 0.000 0.511 109 Y N -0.534 119.597 120.300 -0.281 0.000 2.654 109 Y HA 0.804 5.354 4.550 -0.001 0.000 0.327 109 Y C 0.259 175.936 175.900 -0.373 0.000 1.122 109 Y CA -2.048 55.984 58.100 -0.114 0.000 1.227 109 Y CB 0.640 39.145 38.460 0.074 0.000 1.370 109 Y HN 0.017 nan 8.280 nan 0.000 0.528 110 F N 0.341 120.480 119.950 0.315 0.000 2.444 110 F HA 0.637 5.163 4.527 -0.001 0.000 0.342 110 F C 0.272 176.190 175.800 0.196 0.000 1.121 110 F CA -1.301 56.836 58.000 0.227 0.000 0.997 110 F CB 1.028 40.240 39.000 0.353 0.000 1.130 110 F HN 0.476 nan 8.300 nan 0.000 0.454 111 A N 4.823 127.787 122.820 0.240 0.000 2.548 111 A HA -0.023 4.296 4.320 -0.001 0.000 0.247 111 A C 1.089 178.834 177.584 0.269 0.000 1.067 111 A CA -0.396 51.768 52.037 0.212 0.000 0.757 111 A CB -0.054 19.007 19.000 0.102 0.000 0.996 111 A HN 1.098 nan 8.150 nan 0.000 0.504 112 W N 2.476 123.851 121.300 0.126 0.000 2.467 112 W HA 0.109 4.768 4.660 -0.001 0.000 0.275 112 W C 0.067 176.649 176.519 0.105 0.000 1.239 112 W CA 0.847 58.252 57.345 0.100 0.000 1.266 112 W CB -0.416 29.054 29.460 0.017 0.000 1.112 112 W HN 0.672 nan 8.180 nan 0.000 0.576 113 S N 0.361 115.642 115.700 -0.697 0.000 2.619 113 S HA 0.555 5.024 4.470 -0.001 0.000 0.280 113 S C -1.169 173.198 174.600 -0.389 0.000 1.150 113 S CA -0.423 57.261 58.200 -0.859 0.000 0.978 113 S CB 0.816 62.944 63.200 -1.787 0.000 1.041 113 S HN 0.126 nan 8.310 nan 0.000 0.485 114 C N 3.606 122.796 119.300 -0.183 0.000 2.779 114 C HA 0.657 5.117 4.460 -0.001 0.000 0.314 114 C C -0.270 174.684 174.990 -0.059 0.000 1.231 114 C CA -0.850 58.146 59.018 -0.037 0.000 1.652 114 C CB 1.951 29.796 27.740 0.175 0.000 2.198 114 C HN 0.833 nan 8.230 nan 0.000 0.483 115 Q N 1.179 120.957 119.800 -0.037 0.000 2.382 115 Q HA 0.190 4.530 4.340 -0.001 0.000 0.229 115 Q C -1.599 174.373 176.000 -0.047 0.000 1.006 115 Q CA -1.450 54.313 55.803 -0.067 0.000 0.916 115 Q CB 0.294 28.999 28.738 -0.055 0.000 1.235 115 Q HN 0.405 nan 8.270 nan 0.000 0.512 116 P HA -0.160 nan 4.420 nan 0.000 0.221 116 P C 0.360 177.643 177.300 -0.028 0.000 1.145 116 P CA 1.373 64.301 63.100 -0.287 0.000 0.795 116 P CB 0.188 31.726 31.700 -0.270 0.000 0.775 117 D N -1.897 118.511 120.400 0.014 0.000 2.349 117 D HA 0.050 4.689 4.640 -0.001 0.000 0.224 117 D C 1.459 177.747 176.300 -0.020 0.000 1.029 117 D CA 0.775 54.795 54.000 0.033 0.000 0.879 117 D CB -0.831 39.966 40.800 -0.004 0.000 0.906 117 D HN 0.235 nan 8.370 nan 0.000 0.528 118 G N -0.721 108.078 108.800 -0.002 0.000 2.213 118 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.226 118 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.226 118 G C 0.404 175.193 174.900 -0.184 0.000 0.992 118 G CA 0.120 45.027 45.100 -0.322 0.000 0.632 118 G HN 0.438 nan 8.290 nan 0.000 0.511 119 T N 2.501 117.009 114.554 -0.077 0.000 2.853 119 T HA 0.378 4.728 4.350 -0.001 0.000 0.298 119 T C 0.595 175.286 174.700 -0.015 0.000 0.978 119 T CA 0.355 62.430 62.100 -0.041 0.000 1.152 119 T CB 0.938 69.791 68.868 -0.024 0.000 0.914 119 T HN 0.372 nan 8.240 nan 0.000 0.539 120 K N 3.425 123.840 120.400 0.025 0.000 2.379 120 K HA 0.120 4.439 4.320 -0.001 0.000 0.284 120 K C 0.918 177.555 176.600 0.063 0.000 1.044 120 K CA -0.459 55.869 56.287 0.068 0.000 0.974 120 K CB 0.411 33.020 32.500 0.182 0.000 0.962 120 K HN 0.408 nan 8.250 nan 0.000 0.474 121 N N 0.627 119.315 118.700 -0.020 0.000 2.422 121 N HA -0.051 4.689 4.740 -0.001 0.000 0.181 121 N C -0.066 175.460 175.510 0.027 0.000 1.080 121 N CA 0.420 53.445 53.050 -0.042 0.000 0.893 121 N CB 0.524 38.920 38.487 -0.151 0.000 0.973 121 N HN 0.478 nan 8.380 nan 0.000 0.456 122 S N -1.377 114.390 115.700 0.111 0.000 2.567 122 S HA 0.303 4.773 4.470 -0.001 0.000 0.270 122 S C -1.576 173.297 174.600 0.454 0.000 1.152 122 S CA -0.599 57.746 58.200 0.240 0.000 0.835 122 S CB 0.058 63.460 63.200 0.337 0.000 1.115 122 S HN 0.082 nan 8.310 nan 0.000 0.459 123 W N 2.379 123.758 121.300 0.131 0.000 3.223 123 W HA 0.444 5.103 4.660 -0.001 0.000 0.389 123 W C 1.070 177.712 176.519 0.205 0.000 1.118 123 W CA -0.711 56.721 57.345 0.145 0.000 1.902 123 W CB -0.068 29.468 29.460 0.127 0.000 1.094 123 W HN 0.751 nan 8.180 nan 0.000 0.666 124 G N 2.379 111.404 108.800 0.375 0.000 2.377 124 G HA2 0.548 4.508 3.960 -0.001 0.000 0.299 124 G HA3 0.548 4.508 3.960 -0.001 0.000 0.299 124 G C -2.626 172.325 174.900 0.085 0.000 1.150 124 G CA -1.026 44.123 45.100 0.082 0.000 0.847 124 G HN -0.286 nan 8.290 nan 0.000 0.501 125 P HA 0.562 nan 4.420 nan 0.000 0.286 125 P C -1.044 176.132 177.300 -0.206 0.000 1.292 125 P CA -0.698 62.366 63.100 -0.060 0.000 0.842 125 P CB 2.163 33.779 31.700 -0.140 0.000 1.207 126 A N 1.140 123.896 122.820 -0.106 0.000 2.409 126 A HA 0.522 4.842 4.320 -0.001 0.000 0.300 126 A C -1.978 175.443 177.584 -0.271 0.000 1.273 126 A CA -1.655 50.228 52.037 -0.257 0.000 0.774 126 A CB 0.519 19.441 19.000 -0.130 0.000 1.144 126 A HN 0.215 nan 8.150 nan 0.000 0.472 127 P HA -0.246 nan 4.420 nan 0.000 0.217 127 P C 1.092 178.188 177.300 -0.339 0.000 1.148 127 P CA 1.900 64.806 63.100 -0.322 0.000 0.834 127 P CB 0.211 31.683 31.700 -0.381 0.000 0.783 128 D N -1.192 118.766 120.400 -0.736 0.000 2.218 128 D HA -0.112 4.527 4.640 -0.001 0.000 0.204 128 D C 2.087 178.266 176.300 -0.202 0.000 0.976 128 D CA 1.641 55.301 54.000 -0.568 0.000 0.853 128 D CB -1.384 38.830 40.800 -0.977 0.000 0.939 128 D HN 0.155 nan 8.370 nan 0.000 0.481 129 G N 0.703 109.353 108.800 -0.250 0.000 2.453 129 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.215 129 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.215 129 G C 1.639 176.414 174.900 -0.208 0.000 1.201 129 G CA 0.765 45.664 45.100 -0.335 0.000 0.784 129 G HN 0.237 nan 8.290 nan 0.000 0.545 130 E N 0.807 121.103 120.200 0.160 0.000 2.070 130 E HA -0.147 4.203 4.350 -0.001 0.000 0.197 130 E C 2.574 179.419 176.600 0.409 0.000 1.004 130 E CA 1.655 58.314 56.400 0.432 0.000 0.805 130 E CB -0.229 29.750 29.700 0.465 0.000 0.744 130 E HN 0.827 nan 8.360 nan 0.000 0.451 131 E N -0.901 119.544 120.200 0.409 0.000 2.150 131 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 131 E C 1.728 178.659 176.600 0.551 0.000 0.985 131 E CA 0.973 57.722 56.400 0.581 0.000 0.814 131 E CB -0.470 29.633 29.700 0.671 0.000 0.752 131 E HN 0.378 nan 8.360 nan 0.000 0.466 132 Y N -0.006 120.472 120.300 0.296 0.000 2.263 132 Y HA -0.098 4.452 4.550 -0.001 0.000 0.292 132 Y C 1.958 177.977 175.900 0.197 0.000 1.130 132 Y CA 1.086 59.385 58.100 0.331 0.000 1.179 132 Y CB -0.117 38.469 38.460 0.210 0.000 0.998 132 Y HN -0.031 nan 8.280 nan 0.000 0.532 133 F N -0.466 119.640 119.950 0.260 0.000 2.069 133 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 133 F C 2.499 178.257 175.800 -0.070 0.000 1.113 133 F CA 1.162 59.171 58.000 0.014 0.000 1.214 133 F CB -1.342 37.597 39.000 -0.101 0.000 0.978 133 F HN 0.013 nan 8.300 nan 0.000 0.474 134 A N -0.238 122.702 122.820 0.199 0.000 1.883 134 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 134 A C 2.184 179.761 177.584 -0.011 0.000 1.186 134 A CA 1.837 53.834 52.037 -0.067 0.000 0.624 134 A CB -1.206 17.677 19.000 -0.195 0.000 0.822 134 A HN 0.337 nan 8.150 nan 0.000 0.444 135 L N -0.491 120.870 121.223 0.230 0.000 2.056 135 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 135 L C 2.747 179.413 176.870 -0.341 0.000 1.078 135 L CA 1.992 56.803 54.840 -0.048 0.000 0.749 135 L CB -0.807 40.875 42.059 -0.628 0.000 0.901 135 L HN 0.361 nan 8.230 nan 0.000 0.433 136 A N -0.582 122.202 122.820 -0.060 0.000 1.908 136 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 136 A C 2.267 179.913 177.584 0.103 0.000 1.181 136 A CA 2.065 54.191 52.037 0.148 0.000 0.627 136 A CB -0.915 18.290 19.000 0.341 0.000 0.818 136 A HN 0.477 nan 8.150 nan 0.000 0.445 137 L N -2.090 119.113 121.223 -0.034 0.000 2.046 137 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 137 L C 2.449 179.139 176.870 -0.300 0.000 1.077 137 L CA 1.225 55.942 54.840 -0.205 0.000 0.747 137 L CB -0.510 41.328 42.059 -0.367 0.000 0.896 137 L HN 0.361 nan 8.230 nan 0.000 0.432 138 F N -1.033 118.756 119.950 -0.269 0.000 2.186 138 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 138 F C 2.245 177.599 175.800 -0.743 0.000 1.090 138 F CA 1.088 58.786 58.000 -0.503 0.000 1.307 138 F CB -0.667 38.190 39.000 -0.238 0.000 1.019 138 F HN -0.054 nan 8.300 nan 0.000 0.489 139 F N 0.155 119.929 119.950 -0.292 0.000 2.146 139 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 139 F C 2.532 177.893 175.800 -0.733 0.000 1.096 139 F CA 0.625 58.413 58.000 -0.353 0.000 1.275 139 F CB -1.687 37.257 39.000 -0.094 0.000 1.008 139 F HN -0.047 nan 8.300 nan 0.000 0.480 140 A N -0.769 121.612 122.820 -0.730 0.000 1.902 140 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 140 A C 2.508 179.661 177.584 -0.719 0.000 1.181 140 A CA 2.036 53.282 52.037 -1.318 0.000 0.623 140 A CB -1.272 16.614 19.000 -1.856 0.000 0.818 140 A HN 0.333 nan 8.150 nan 0.000 0.443 141 S N -0.800 114.686 115.700 -0.357 0.000 2.359 141 S HA -0.260 4.210 4.470 -0.001 0.000 0.224 141 S C 1.847 176.427 174.600 -0.033 0.000 1.035 141 S CA 1.943 60.134 58.200 -0.015 0.000 1.018 141 S CB -0.600 62.581 63.200 -0.031 0.000 0.876 141 S HN 0.799 nan 8.310 nan 0.000 0.448 142 H N -0.118 118.836 119.070 -0.193 0.000 2.395 142 H HA 0.130 4.685 4.556 -0.001 0.000 0.299 142 H C 2.646 177.830 175.328 -0.241 0.000 1.070 142 H CA 0.997 56.930 56.048 -0.192 0.000 1.356 142 H CB 0.052 29.693 29.762 -0.201 0.000 1.401 142 H HN 0.281 nan 8.280 nan 0.000 0.524 143 R N -0.070 120.176 120.500 -0.424 0.000 2.093 143 R HA -0.090 4.250 4.340 -0.001 0.000 0.224 143 R C 1.040 177.109 176.300 -0.385 0.000 1.101 143 R CA 1.100 56.785 56.100 -0.691 0.000 0.979 143 R CB 0.201 29.554 30.300 -1.579 0.000 0.877 143 R HN 0.469 nan 8.270 nan 0.000 0.441 144 W N -0.532 120.693 121.300 -0.124 0.000 2.773 144 W HA 0.378 5.038 4.660 -0.001 0.000 0.297 144 W C 0.358 176.891 176.519 0.023 0.000 1.050 144 W CA 0.402 57.706 57.345 -0.069 0.000 1.467 144 W CB 0.063 29.462 29.460 -0.101 0.000 0.977 144 W HN 0.143 nan 8.180 nan 0.000 0.573 145 G N 1.967 110.905 108.800 0.230 0.000 2.719 145 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 145 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 145 G C -0.822 174.232 174.900 0.257 0.000 1.201 145 G CA -0.977 44.240 45.100 0.194 0.000 0.768 145 G HN -0.140 nan 8.290 nan 0.000 0.629 146 D N 0.510 121.004 120.400 0.156 0.000 2.424 146 D HA 0.480 5.120 4.640 -0.001 0.000 0.244 146 D C 1.275 177.553 176.300 -0.036 0.000 1.134 146 D CA 1.228 55.247 54.000 0.032 0.000 0.881 146 D CB 0.975 41.790 40.800 0.024 0.000 1.191 146 D HN 0.823 nan 8.370 nan 0.000 0.445 147 G N 1.079 109.772 108.800 -0.179 0.000 2.569 147 G HA2 0.030 3.989 3.960 -0.001 0.000 0.249 147 G HA3 0.030 3.989 3.960 -0.001 0.000 0.249 147 G C 0.576 175.465 174.900 -0.019 0.000 1.216 147 G CA -0.486 44.575 45.100 -0.065 0.000 0.845 147 G HN 0.366 nan 8.290 nan 0.000 0.568 148 D N -0.656 119.751 120.400 0.012 0.000 2.249 148 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 148 D C 0.922 177.244 176.300 0.036 0.000 0.962 148 D CA 0.761 54.772 54.000 0.018 0.000 0.860 148 D CB 0.453 41.263 40.800 0.016 0.000 0.955 148 D HN 0.628 nan 8.370 nan 0.000 0.505 149 E N 1.542 121.789 120.200 0.078 0.000 2.167 149 E HA 0.104 4.453 4.350 -0.001 0.000 0.284 149 E C -0.441 176.242 176.600 0.139 0.000 1.016 149 E CA -0.441 56.030 56.400 0.118 0.000 0.817 149 E CB 0.753 30.553 29.700 0.168 0.000 1.080 149 E HN -0.010 nan 8.360 nan 0.000 0.397 150 Q N 4.616 124.433 119.800 0.028 0.000 2.364 150 Q HA 0.078 4.417 4.340 -0.001 0.000 0.267 150 Q C -1.631 174.246 176.000 -0.205 0.000 0.999 150 Q CA -1.319 54.439 55.803 -0.075 0.000 0.886 150 Q CB 0.704 29.390 28.738 -0.087 0.000 1.243 150 Q HN 0.528 nan 8.270 nan 0.000 0.415 151 P HA 0.076 nan 4.420 nan 0.000 0.254 151 P C -0.492 176.706 177.300 -0.170 0.000 1.494 151 P CA 0.187 63.084 63.100 -0.340 0.000 0.961 151 P CB 0.062 31.458 31.700 -0.507 0.000 1.493 152 F N 0.917 120.923 119.950 0.094 0.000 2.731 152 F HA 0.080 4.607 4.527 -0.001 0.000 0.304 152 F C 1.201 176.653 175.800 -0.580 0.000 1.133 152 F CA -0.380 57.521 58.000 -0.166 0.000 1.380 152 F CB -0.850 38.083 39.000 -0.111 0.000 1.079 152 F HN 0.006 nan 8.300 nan 0.000 0.550 153 N N 0.158 118.767 118.700 -0.151 0.000 3.050 153 N HA -0.089 4.651 4.740 -0.001 0.000 0.289 153 N C 0.515 175.982 175.510 -0.072 0.000 1.209 153 N CA -0.152 52.816 53.050 -0.136 0.000 1.154 153 N CB -0.591 37.873 38.487 -0.038 0.000 1.444 153 N HN 0.189 nan 8.380 nan 0.000 0.529 154 Y N 1.273 121.617 120.300 0.072 0.000 2.081 154 Y HA -0.282 4.267 4.550 -0.001 0.000 0.280 154 Y C 2.720 178.534 175.900 -0.144 0.000 1.163 154 Y CA 1.773 59.845 58.100 -0.047 0.000 1.135 154 Y CB -0.898 37.512 38.460 -0.083 0.000 0.970 154 Y HN 0.542 nan 8.280 nan 0.000 0.498 155 S N -0.351 115.390 115.700 0.069 0.000 2.406 155 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 155 S C 1.650 176.253 174.600 0.006 0.000 1.020 155 S CA 1.217 59.429 58.200 0.020 0.000 0.965 155 S CB -0.460 62.846 63.200 0.176 0.000 0.798 155 S HN 0.592 nan 8.310 nan 0.000 0.488 156 E N 1.074 121.293 120.200 0.032 0.000 2.072 156 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 156 E C 2.443 179.047 176.600 0.007 0.000 0.985 156 E CA 1.106 57.525 56.400 0.032 0.000 0.801 156 E CB -0.172 29.545 29.700 0.028 0.000 0.750 156 E HN 0.504 nan 8.360 nan 0.000 0.452 157 Q N 0.371 120.175 119.800 0.007 0.000 2.084 157 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 157 Q C 2.236 178.210 176.000 -0.043 0.000 0.978 157 Q CA 1.428 57.258 55.803 0.046 0.000 0.844 157 Q CB -0.342 28.500 28.738 0.173 0.000 0.898 157 Q HN 0.264 nan 8.270 nan 0.000 0.426 158 A N 1.290 123.959 122.820 -0.253 0.000 1.873 158 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 158 A C 2.183 179.567 177.584 -0.333 0.000 1.186 158 A CA 1.234 52.948 52.037 -0.539 0.000 0.616 158 A CB -0.417 17.711 19.000 -1.454 0.000 0.823 158 A HN 0.239 nan 8.150 nan 0.000 0.442 159 R N -0.414 120.006 120.500 -0.133 0.000 2.096 159 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 159 R C 2.374 178.748 176.300 0.123 0.000 1.127 159 R CA 1.557 57.723 56.100 0.110 0.000 0.968 159 R CB -0.273 30.142 30.300 0.191 0.000 0.861 159 R HN 0.648 nan 8.270 nan 0.000 0.440 160 K N 0.937 121.390 120.400 0.087 0.000 2.057 160 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 160 K C 2.068 178.781 176.600 0.187 0.000 1.050 160 K CA 0.957 57.319 56.287 0.125 0.000 0.935 160 K CB -0.068 32.477 32.500 0.074 0.000 0.715 160 K HN 0.026 nan 8.250 nan 0.000 0.439 161 L N 1.819 123.146 121.223 0.174 0.000 2.017 161 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 161 L C 2.018 179.038 176.870 0.250 0.000 1.073 161 L CA 1.568 56.565 54.840 0.261 0.000 0.745 161 L CB -0.425 41.829 42.059 0.325 0.000 0.894 161 L HN 0.227 nan 8.230 nan 0.000 0.432 162 L N -1.175 120.139 121.223 0.150 0.000 2.201 162 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 162 L C 2.541 179.567 176.870 0.260 0.000 1.105 162 L CA 1.171 56.114 54.840 0.170 0.000 0.775 162 L CB -0.799 41.245 42.059 -0.024 0.000 0.913 162 L HN 0.479 nan 8.230 nan 0.000 0.440 163 H N 0.239 119.417 119.070 0.180 0.000 2.321 163 H HA -0.160 4.396 4.556 -0.001 0.000 0.300 163 H C 2.164 177.601 175.328 0.182 0.000 1.087 163 H CA 2.294 58.454 56.048 0.187 0.000 1.319 163 H CB -0.082 29.741 29.762 0.101 0.000 1.379 163 H HN 0.093 nan 8.280 nan 0.000 0.501 164 T N -0.400 114.181 114.554 0.045 0.000 2.708 164 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 164 T C 2.417 177.170 174.700 0.089 0.000 1.037 164 T CA 1.400 63.474 62.100 -0.042 0.000 1.146 164 T CB -0.940 67.883 68.868 -0.074 0.000 0.865 164 T HN 0.503 nan 8.240 nan 0.000 0.435 165 C N 1.005 120.487 119.300 0.303 0.000 2.396 165 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 165 C C 2.871 177.971 174.990 0.183 0.000 1.231 165 C CA 0.418 59.709 59.018 0.455 0.000 1.775 165 C CB -1.187 26.880 27.740 0.546 0.000 2.036 165 C HN 0.385 nan 8.230 nan 0.000 0.484 166 V N -1.479 118.345 119.914 -0.150 0.000 2.685 166 V HA -0.043 4.077 4.120 -0.001 0.000 0.244 166 V C 2.000 177.723 176.094 -0.617 0.000 1.054 166 V CA 1.516 63.448 62.300 -0.613 0.000 1.076 166 V CB -0.605 30.587 31.823 -1.052 0.000 0.725 166 V HN 0.598 nan 8.190 nan 0.000 0.467 167 H N -1.078 117.777 119.070 -0.358 0.000 2.705 167 H HA 0.237 4.793 4.556 -0.001 0.000 0.269 167 H C 0.941 176.137 175.328 -0.220 0.000 0.998 167 H CA -0.321 55.525 56.048 -0.337 0.000 1.193 167 H CB 0.283 29.731 29.762 -0.523 0.000 1.485 167 H HN 0.420 nan 8.280 nan 0.000 0.521 168 N N 0.701 119.360 118.700 -0.069 0.000 2.356 168 N HA -0.054 4.686 4.740 -0.001 0.000 0.252 168 N C 0.961 176.452 175.510 -0.031 0.000 1.241 168 N CA 1.228 54.256 53.050 -0.038 0.000 0.861 168 N CB 0.400 38.900 38.487 0.021 0.000 1.075 168 N HN 0.562 nan 8.380 nan 0.000 0.461 169 G N 2.234 110.996 108.800 -0.064 0.000 2.176 169 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.232 169 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.232 169 G C 0.656 175.521 174.900 -0.058 0.000 0.986 169 G CA 0.368 45.411 45.100 -0.096 0.000 0.643 169 G HN 0.694 nan 8.290 nan 0.000 0.522 170 E N -0.107 120.076 120.200 -0.028 0.000 2.033 170 E HA 0.157 4.507 4.350 -0.001 0.000 0.189 170 E C 2.208 178.800 176.600 -0.013 0.000 0.979 170 E CA 0.683 57.079 56.400 -0.006 0.000 0.802 170 E CB -0.132 29.587 29.700 0.031 0.000 0.763 170 E HN 0.456 nan 8.360 nan 0.000 0.449 171 G N 0.260 109.052 108.800 -0.013 0.000 3.782 171 G HA2 0.460 4.420 3.960 -0.001 0.000 0.288 171 G HA3 0.460 4.420 3.960 -0.001 0.000 0.288 171 G C 0.085 174.966 174.900 -0.032 0.000 1.300 171 G CA 0.342 45.431 45.100 -0.017 0.000 1.261 171 G HN 0.377 nan 8.290 nan 0.000 0.591 172 G N 0.386 109.158 108.800 -0.045 0.000 2.373 172 G HA2 0.270 4.230 3.960 -0.001 0.000 0.250 172 G HA3 0.270 4.230 3.960 -0.001 0.000 0.250 172 G C -2.170 172.673 174.900 -0.094 0.000 1.304 172 G CA 0.102 45.165 45.100 -0.061 0.000 0.948 172 G HN -0.027 nan 8.290 nan 0.000 0.474 173 P HA 0.258 nan 4.420 nan 0.000 0.257 173 P C 1.153 178.269 177.300 -0.307 0.000 1.241 173 P CA 1.154 64.159 63.100 -0.160 0.000 0.816 173 P CB 0.360 32.003 31.700 -0.096 0.000 1.150 174 G N 0.010 108.661 108.800 -0.248 0.000 2.684 174 G HA2 0.214 4.173 3.960 -0.001 0.000 0.255 174 G HA3 0.214 4.173 3.960 -0.001 0.000 0.255 174 G C -1.093 173.561 174.900 -0.410 0.000 1.219 174 G CA -0.145 44.809 45.100 -0.242 0.000 0.901 174 G HN 0.244 nan 8.290 nan 0.000 0.548 175 H N -0.064 119.085 119.070 0.133 0.000 2.637 175 H HA 0.449 5.005 4.556 -0.001 0.000 0.363 175 H C -2.190 173.270 175.328 0.221 0.000 1.131 175 H CA -1.342 54.792 56.048 0.145 0.000 1.183 175 H CB 2.236 32.083 29.762 0.142 0.000 1.637 175 H HN 0.316 nan 8.280 nan 0.000 0.531 176 P HA 0.082 nan 4.420 nan 0.000 0.276 176 P C 0.089 177.530 177.300 0.236 0.000 1.244 176 P CA -0.333 62.904 63.100 0.230 0.000 0.801 176 P CB 1.242 32.989 31.700 0.079 0.000 1.006 177 M N -0.843 118.935 119.600 0.297 0.000 2.556 177 M HA 0.096 4.576 4.480 -0.001 0.000 0.245 177 M C 0.219 176.522 176.300 0.004 0.000 1.128 177 M CA 1.030 56.399 55.300 0.115 0.000 1.069 177 M CB 0.179 32.864 32.600 0.142 0.000 1.469 177 M HN 0.345 nan 8.290 nan 0.000 0.494 178 W N 0.915 122.207 121.300 -0.013 0.000 2.736 178 W HA 0.302 4.962 4.660 -0.001 0.000 0.335 178 W C -0.309 176.190 176.519 -0.033 0.000 1.059 178 W CA -1.036 56.300 57.345 -0.016 0.000 1.226 178 W CB 0.883 30.369 29.460 0.044 0.000 1.416 178 W HN -0.077 nan 8.180 nan 0.000 0.505 179 N N 2.911 121.675 118.700 0.107 0.000 2.468 179 N HA 0.003 4.743 4.740 -0.001 0.000 0.265 179 N C 1.082 176.628 175.510 0.059 0.000 1.199 179 N CA 0.430 53.497 53.050 0.028 0.000 0.928 179 N CB 0.902 39.289 38.487 -0.167 0.000 1.059 179 N HN 0.295 nan 8.380 nan 0.000 0.467 180 R N 2.442 122.958 120.500 0.027 0.000 2.189 180 R HA -0.047 4.293 4.340 -0.001 0.000 0.218 180 R C 0.474 176.793 176.300 0.031 0.000 1.074 180 R CA 0.843 56.957 56.100 0.022 0.000 0.991 180 R CB 0.018 30.278 30.300 -0.068 0.000 0.883 180 R HN 0.660 nan 8.270 nan 0.000 0.457 181 D N 0.290 120.681 120.400 -0.014 0.000 2.162 181 D HA -0.087 4.552 4.640 -0.001 0.000 0.205 181 D C 1.281 177.543 176.300 -0.064 0.000 0.964 181 D CA 1.083 55.063 54.000 -0.033 0.000 0.847 181 D CB -0.119 40.660 40.800 -0.035 0.000 0.988 181 D HN 0.322 nan 8.370 nan 0.000 0.480 182 N N 0.051 118.675 118.700 -0.127 0.000 2.254 182 N HA -0.017 4.723 4.740 -0.001 0.000 0.190 182 N C 0.129 175.554 175.510 -0.142 0.000 1.107 182 N CA 0.122 53.071 53.050 -0.168 0.000 0.869 182 N CB 0.302 38.608 38.487 -0.302 0.000 0.983 182 N HN -0.208 nan 8.380 nan 0.000 0.487 183 K N -0.718 119.635 120.400 -0.078 0.000 3.209 183 K HA -0.127 4.192 4.320 -0.001 0.000 0.289 183 K C -1.013 175.617 176.600 0.050 0.000 1.191 183 K CA 0.666 56.915 56.287 -0.064 0.000 0.851 183 K CB -2.053 30.256 32.500 -0.317 0.000 1.242 183 K HN 0.378 nan 8.250 nan 0.000 0.480 184 L N 0.735 121.938 121.223 -0.034 0.000 2.289 184 L HA 0.409 4.749 4.340 -0.001 0.000 0.285 184 L C 0.942 177.647 176.870 -0.275 0.000 1.049 184 L CA -0.944 53.846 54.840 -0.083 0.000 0.804 184 L CB 1.044 42.946 42.059 -0.262 0.000 1.195 184 L HN 0.146 nan 8.230 nan 0.000 0.428 185 I N 3.454 123.605 120.570 -0.699 0.000 2.880 185 I HA -0.083 4.086 4.170 -0.001 0.000 0.296 185 I C 0.187 175.987 176.117 -0.528 0.000 1.220 185 I CA 0.432 61.004 61.300 -1.213 0.000 1.435 185 I CB 0.270 37.533 38.000 -1.228 0.000 1.339 185 I HN 0.630 nan 8.210 nan 0.000 0.583 186 K N 6.301 126.422 120.400 -0.464 0.000 2.095 186 K HA 0.163 4.483 4.320 -0.001 0.000 0.252 186 K C 0.330 176.764 176.600 -0.278 0.000 0.977 186 K CA -0.590 55.539 56.287 -0.263 0.000 0.900 186 K CB 1.122 33.483 32.500 -0.232 0.000 1.060 186 K HN 0.513 nan 8.250 nan 0.000 0.449 187 F N 2.341 121.959 119.950 -0.554 0.000 2.102 187 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 187 F C 0.663 176.202 175.800 -0.435 0.000 1.105 187 F CA 1.104 58.724 58.000 -0.634 0.000 1.239 187 F CB 0.199 38.535 39.000 -1.106 0.000 0.991 187 F HN 0.457 nan 8.300 nan 0.000 0.474 188 I N -5.120 114.980 120.570 -0.782 0.000 3.006 188 I HA 0.368 4.538 4.170 -0.001 0.000 0.306 188 I C -2.450 173.416 176.117 -0.417 0.000 1.250 188 I CA -2.291 58.597 61.300 -0.686 0.000 0.996 188 I CB 1.481 39.033 38.000 -0.746 0.000 1.261 188 I HN -0.379 nan 8.210 nan 0.000 0.442 189 P HA -0.147 nan 4.420 nan 0.000 0.220 189 P C 0.756 177.961 177.300 -0.159 0.000 1.148 189 P CA 1.281 64.315 63.100 -0.111 0.000 0.803 189 P CB 0.028 31.783 31.700 0.091 0.000 0.782 190 E N -0.229 119.810 120.200 -0.269 0.000 2.465 190 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 190 E C 0.534 176.988 176.600 -0.244 0.000 1.053 190 E CA 0.100 56.227 56.400 -0.456 0.000 0.869 190 E CB -0.514 28.933 29.700 -0.422 0.000 0.977 190 E HN 0.140 nan 8.360 nan 0.000 0.483 191 V N -1.829 117.943 119.914 -0.237 0.000 3.096 191 V HA 0.488 4.608 4.120 -0.001 0.000 0.319 191 V C -0.014 175.963 176.094 -0.195 0.000 1.103 191 V CA -0.957 61.208 62.300 -0.225 0.000 1.016 191 V CB 2.042 33.596 31.823 -0.448 0.000 1.090 191 V HN -0.093 nan 8.190 nan 0.000 0.449 192 E N 1.962 122.086 120.200 -0.127 0.000 3.582 192 E HA 0.395 4.745 4.350 -0.001 0.000 0.217 192 E C -1.018 175.244 176.600 -0.563 0.000 1.092 192 E CA 0.134 56.443 56.400 -0.151 0.000 1.365 192 E CB 0.647 30.387 29.700 0.065 0.000 1.278 192 E HN 0.740 nan 8.360 nan 0.000 0.439 193 F N -2.375 117.253 119.950 -0.535 0.000 2.715 193 F HA 0.759 5.286 4.527 -0.000 0.000 0.318 193 F C -0.247 175.394 175.800 -0.264 0.000 1.141 193 F CA -1.140 56.516 58.000 -0.575 0.000 0.950 193 F CB 1.176 40.010 39.000 -0.277 0.000 1.374 193 F HN -0.205 nan 8.300 nan 0.000 0.477 194 S N -0.748 115.021 115.700 0.115 0.000 2.874 194 S HA 0.614 5.084 4.470 -0.001 0.000 0.318 194 S C -2.231 172.437 174.600 0.114 0.000 1.109 194 S CA -0.381 57.877 58.200 0.097 0.000 0.878 194 S CB 1.570 64.907 63.200 0.228 0.000 1.307 194 S HN 0.953 nan 8.310 nan 0.000 0.592 195 D N 0.205 120.667 120.400 0.103 0.000 2.365 195 D HA 0.367 5.007 4.640 -0.001 0.000 0.235 195 D C -2.303 174.133 176.300 0.225 0.000 1.368 195 D CA -1.475 52.490 54.000 -0.058 0.000 1.001 195 D CB 1.730 42.077 40.800 -0.755 0.000 1.364 195 D HN 0.059 nan 8.370 nan 0.000 0.577 196 P HA -0.189 nan 4.420 nan 0.000 0.216 196 P C 1.475 179.017 177.300 0.404 0.000 1.154 196 P CA 1.530 64.849 63.100 0.366 0.000 0.865 196 P CB 0.141 31.944 31.700 0.172 0.000 0.789 197 S N -2.614 113.277 115.700 0.318 0.000 2.469 197 S HA -0.187 4.283 4.470 -0.001 0.000 0.238 197 S C 1.659 176.551 174.600 0.487 0.000 0.998 197 S CA 0.880 59.296 58.200 0.360 0.000 0.957 197 S CB -1.379 62.019 63.200 0.330 0.000 0.764 197 S HN 0.058 nan 8.310 nan 0.000 0.514 198 Y N 1.473 121.912 120.300 0.232 0.000 2.519 198 Y HA 0.228 4.778 4.550 -0.001 0.000 0.287 198 Y C 1.229 177.164 175.900 0.058 0.000 1.128 198 Y CA -0.791 57.373 58.100 0.106 0.000 1.282 198 Y CB -0.736 37.718 38.460 -0.011 0.000 1.027 198 Y HN 0.422 nan 8.280 nan 0.000 0.551 199 H N 1.214 120.473 119.070 0.316 0.000 2.878 199 H HA 0.242 4.797 4.556 -0.001 0.000 0.290 199 H C -0.246 175.120 175.328 0.064 0.000 1.065 199 H CA 0.265 56.483 56.048 0.284 0.000 1.477 199 H CB 0.480 30.433 29.762 0.318 0.000 1.484 199 H HN 0.064 nan 8.280 nan 0.000 0.504 200 L N 6.826 127.923 121.223 -0.210 0.000 2.529 200 L HA 0.181 4.521 4.340 -0.001 0.000 0.246 200 L C -1.669 174.477 176.870 -1.207 0.000 1.394 200 L CA -1.542 52.842 54.840 -0.759 0.000 0.906 200 L CB 1.593 42.879 42.059 -1.288 0.000 1.170 200 L HN 0.367 nan 8.230 nan 0.000 0.501 201 P HA -0.213 nan 4.420 nan 0.000 0.218 201 P C 1.326 178.416 177.300 -0.350 0.000 1.148 201 P CA 1.514 64.420 63.100 -0.322 0.000 0.822 201 P CB -0.095 31.604 31.700 -0.002 0.000 0.784 202 H N -1.412 117.492 119.070 -0.277 0.000 2.421 202 H HA -0.066 4.490 4.556 -0.001 0.000 0.298 202 H C 1.789 177.114 175.328 -0.006 0.000 1.087 202 H CA 0.880 56.889 56.048 -0.065 0.000 1.330 202 H CB -1.568 28.367 29.762 0.288 0.000 1.388 202 H HN 0.061 nan 8.280 nan 0.000 0.526 203 F N 1.531 120.881 119.950 -1.000 0.000 2.146 203 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 203 F C 2.240 177.306 175.800 -1.225 0.000 1.096 203 F CA 0.602 57.972 58.000 -1.049 0.000 1.275 203 F CB -0.947 37.354 39.000 -1.165 0.000 1.008 203 F HN 0.076 nan 8.300 nan 0.000 0.480 204 Y N 0.283 120.250 120.300 -0.556 0.000 2.293 204 Y HA -0.115 4.435 4.550 -0.001 0.000 0.291 204 Y C 2.255 177.945 175.900 -0.350 0.000 1.137 204 Y CA 0.204 58.081 58.100 -0.372 0.000 1.202 204 Y CB -1.444 37.090 38.460 0.122 0.000 0.990 204 Y HN 0.127 nan 8.280 nan 0.000 0.537 205 E N 0.379 120.334 120.200 -0.409 0.000 2.085 205 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 205 E C 2.246 178.514 176.600 -0.553 0.000 0.994 205 E CA 1.166 57.208 56.400 -0.596 0.000 0.801 205 E CB -0.489 28.407 29.700 -1.340 0.000 0.743 205 E HN 0.480 nan 8.360 nan 0.000 0.453 206 L N -0.081 120.771 121.223 -0.618 0.000 2.109 206 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 206 L C 2.425 178.870 176.870 -0.708 0.000 1.086 206 L CA 0.569 54.896 54.840 -0.855 0.000 0.760 206 L CB -0.395 41.126 42.059 -0.896 0.000 0.910 206 L HN 0.015 nan 8.230 nan 0.000 0.437 207 F N 0.497 120.132 119.950 -0.526 0.000 2.216 207 F HA -0.204 4.322 4.527 -0.001 0.000 0.300 207 F C 2.971 178.586 175.800 -0.309 0.000 1.085 207 F CA 1.146 58.823 58.000 -0.539 0.000 1.326 207 F CB -1.490 36.865 39.000 -1.076 0.000 1.027 207 F HN 0.188 nan 8.300 nan 0.000 0.497 208 S N -0.253 115.449 115.700 0.005 0.000 2.474 208 S HA -0.091 4.379 4.470 -0.001 0.000 0.235 208 S C 1.772 176.368 174.600 -0.007 0.000 0.997 208 S CA 0.823 59.079 58.200 0.093 0.000 0.949 208 S CB -0.607 62.620 63.200 0.044 0.000 0.766 208 S HN 0.444 nan 8.310 nan 0.000 0.517 209 L N -1.816 119.287 121.223 -0.200 0.000 2.425 209 L HA 0.289 4.629 4.340 -0.001 0.000 0.215 209 L C 1.962 178.855 176.870 0.039 0.000 1.065 209 L CA 0.218 54.944 54.840 -0.190 0.000 0.842 209 L CB -0.148 41.590 42.059 -0.536 0.000 1.033 209 L HN 0.394 nan 8.230 nan 0.000 0.474 210 W N 0.084 121.298 121.300 -0.143 0.000 2.865 210 W HA 0.432 5.091 4.660 -0.001 0.000 0.300 210 W C 1.144 177.556 176.519 -0.177 0.000 1.096 210 W CA -0.735 56.412 57.345 -0.331 0.000 1.524 210 W CB -0.551 28.352 29.460 -0.928 0.000 0.991 210 W HN -0.129 nan 8.180 nan 0.000 0.571 211 A N 1.826 124.748 122.820 0.169 0.000 2.346 211 A HA 0.181 4.500 4.320 -0.001 0.000 0.255 211 A C 0.720 178.486 177.584 0.304 0.000 1.113 211 A CA -0.114 52.115 52.037 0.320 0.000 0.798 211 A CB -0.156 19.020 19.000 0.294 0.000 1.073 211 A HN 0.064 nan 8.150 nan 0.000 0.502 212 N N 0.790 119.668 118.700 0.296 0.000 2.293 212 N HA -0.044 4.696 4.740 -0.001 0.000 0.253 212 N C 1.053 176.696 175.510 0.222 0.000 1.248 212 N CA 0.396 53.581 53.050 0.226 0.000 0.845 212 N CB 0.326 38.929 38.487 0.193 0.000 1.073 212 N HN 0.694 nan 8.380 nan 0.000 0.464 213 E N 1.393 121.695 120.200 0.170 0.000 2.171 213 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 213 E C 1.273 177.964 176.600 0.152 0.000 0.997 213 E CA 1.167 57.659 56.400 0.154 0.000 0.810 213 E CB 0.048 29.818 29.700 0.117 0.000 0.738 213 E HN 0.736 nan 8.360 nan 0.000 0.467 214 E N 0.732 121.017 120.200 0.141 0.000 2.396 214 E HA -0.203 4.146 4.350 -0.001 0.000 0.200 214 E C 0.659 177.362 176.600 0.172 0.000 1.023 214 E CA 1.210 57.691 56.400 0.135 0.000 0.857 214 E CB 0.093 29.855 29.700 0.103 0.000 0.775 214 E HN 0.121 nan 8.360 nan 0.000 0.525 215 D N -0.050 120.482 120.400 0.220 0.000 2.469 215 D HA 0.125 4.765 4.640 -0.001 0.000 0.213 215 D C 1.327 177.815 176.300 0.314 0.000 1.135 215 D CA -0.151 53.977 54.000 0.213 0.000 0.834 215 D CB 0.178 41.120 40.800 0.236 0.000 1.009 215 D HN 0.146 nan 8.370 nan 0.000 0.507 216 R N 0.365 121.040 120.500 0.292 0.000 2.092 216 R HA -0.031 4.309 4.340 -0.001 0.000 0.231 216 R C 1.992 178.413 176.300 0.201 0.000 1.119 216 R CA 0.735 57.007 56.100 0.286 0.000 0.970 216 R CB -0.048 30.370 30.300 0.198 0.000 0.864 216 R HN 0.034 nan 8.270 nan 0.000 0.440 217 V N 0.819 120.817 119.914 0.140 0.000 2.307 217 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 217 V C 1.935 178.051 176.094 0.037 0.000 1.045 217 V CA 1.753 64.100 62.300 0.078 0.000 1.024 217 V CB -0.581 31.279 31.823 0.062 0.000 0.651 217 V HN 0.220 nan 8.190 nan 0.000 0.449 218 F N -0.028 119.852 119.950 -0.116 0.000 2.087 218 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 218 F C 2.046 177.665 175.800 -0.302 0.000 1.100 218 F CA 2.032 59.859 58.000 -0.289 0.000 1.226 218 F CB -0.440 38.262 39.000 -0.497 0.000 0.983 218 F HN 0.172 nan 8.300 nan 0.000 0.479 219 W N 0.950 122.219 121.300 -0.050 0.000 2.388 219 W HA -0.133 4.527 4.660 -0.001 0.000 0.294 219 W C 2.682 179.099 176.519 -0.170 0.000 1.212 219 W CA 1.298 58.561 57.345 -0.137 0.000 1.271 219 W CB -0.390 29.129 29.460 0.097 0.000 1.126 219 W HN -0.033 nan 8.180 nan 0.000 0.535 220 K N 1.180 121.628 120.400 0.080 0.000 2.057 220 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 220 K C 1.577 178.132 176.600 -0.075 0.000 1.049 220 K CA 1.794 58.077 56.287 -0.007 0.000 0.931 220 K CB -0.245 32.249 32.500 -0.009 0.000 0.714 220 K HN 0.173 nan 8.250 nan 0.000 0.440 221 E N 0.127 120.229 120.200 -0.163 0.000 2.077 221 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 221 E C 1.995 178.439 176.600 -0.261 0.000 0.989 221 E CA 1.077 57.347 56.400 -0.216 0.000 0.800 221 E CB -0.130 29.412 29.700 -0.265 0.000 0.746 221 E HN 0.455 nan 8.360 nan 0.000 0.452 222 A N 1.515 124.070 122.820 -0.441 0.000 1.933 222 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 222 A C 2.394 180.053 177.584 0.126 0.000 1.175 222 A CA 1.589 53.440 52.037 -0.310 0.000 0.628 222 A CB -0.580 18.022 19.000 -0.662 0.000 0.814 222 A HN 0.291 nan 8.150 nan 0.000 0.444 223 A N -0.194 122.740 122.820 0.190 0.000 1.902 223 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 223 A C 1.999 179.643 177.584 0.101 0.000 1.181 223 A CA 2.178 54.350 52.037 0.226 0.000 0.623 223 A CB -0.460 18.559 19.000 0.032 0.000 0.818 223 A HN 0.551 nan 8.150 nan 0.000 0.443 224 E N 0.163 120.376 120.200 0.021 0.000 2.072 224 E HA 0.014 4.364 4.350 -0.001 0.000 0.190 224 E C 1.989 178.595 176.600 0.010 0.000 0.982 224 E CA 1.484 57.881 56.400 -0.005 0.000 0.803 224 E CB -0.483 29.198 29.700 -0.033 0.000 0.755 224 E HN 0.435 nan 8.360 nan 0.000 0.453 225 A N -0.008 122.820 122.820 0.013 0.000 1.908 225 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 225 A C 2.459 180.114 177.584 0.118 0.000 1.181 225 A CA 1.933 53.988 52.037 0.030 0.000 0.627 225 A CB -0.838 18.152 19.000 -0.017 0.000 0.818 225 A HN 0.296 nan 8.150 nan 0.000 0.445 226 S N -0.696 115.142 115.700 0.229 0.000 2.368 226 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 226 S C 2.107 176.806 174.600 0.165 0.000 1.030 226 S CA 1.283 59.703 58.200 0.368 0.000 0.999 226 S CB -0.299 63.272 63.200 0.618 0.000 0.844 226 S HN 0.598 nan 8.310 nan 0.000 0.459 227 R N 0.914 121.454 120.500 0.066 0.000 2.081 227 R HA -0.041 4.299 4.340 -0.001 0.000 0.235 227 R C 2.203 178.375 176.300 -0.212 0.000 1.131 227 R CA 1.077 57.131 56.100 -0.077 0.000 0.960 227 R CB -0.279 29.982 30.300 -0.066 0.000 0.856 227 R HN 0.335 nan 8.270 nan 0.000 0.436 228 E N 0.136 120.265 120.200 -0.118 0.000 2.072 228 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 228 E C 1.748 178.276 176.600 -0.120 0.000 0.985 228 E CA 1.020 57.333 56.400 -0.145 0.000 0.801 228 E CB -0.380 29.284 29.700 -0.059 0.000 0.750 228 E HN 0.329 nan 8.360 nan 0.000 0.452 229 Y N 1.478 121.676 120.300 -0.170 0.000 2.128 229 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 229 Y C 2.260 178.035 175.900 -0.207 0.000 1.154 229 Y CA 1.362 59.359 58.100 -0.172 0.000 1.149 229 Y CB -0.484 37.842 38.460 -0.224 0.000 0.976 229 Y HN -0.048 nan 8.280 nan 0.000 0.505 230 L N 0.004 121.067 121.223 -0.267 0.000 2.079 230 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 230 L C 2.406 179.084 176.870 -0.319 0.000 1.081 230 L CA 1.648 56.323 54.840 -0.275 0.000 0.752 230 L CB -0.510 41.465 42.059 -0.141 0.000 0.896 230 L HN 0.200 nan 8.230 nan 0.000 0.433 231 K N 0.379 120.407 120.400 -0.621 0.000 2.063 231 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 231 K C 1.977 178.506 176.600 -0.119 0.000 1.048 231 K CA 1.873 57.857 56.287 -0.505 0.000 0.928 231 K CB -0.295 31.795 32.500 -0.684 0.000 0.713 231 K HN 0.494 nan 8.250 nan 0.000 0.442 232 I N -2.931 117.522 120.570 -0.195 0.000 3.030 232 I HA 0.075 4.244 4.170 -0.001 0.000 0.270 232 I C 2.153 178.168 176.117 -0.171 0.000 1.211 232 I CA 0.773 61.989 61.300 -0.141 0.000 1.479 232 I CB -0.105 37.831 38.000 -0.107 0.000 1.105 232 I HN -0.119 nan 8.210 nan 0.000 0.447 233 A N 0.668 123.310 122.820 -0.298 0.000 1.975 233 A HA 0.134 4.453 4.320 -0.001 0.000 0.215 233 A C 1.245 178.800 177.584 -0.048 0.000 1.170 233 A CA 0.328 52.207 52.037 -0.264 0.000 0.656 233 A CB -0.829 17.861 19.000 -0.517 0.000 0.821 233 A HN 0.580 nan 8.150 nan 0.000 0.449 234 C N 1.289 120.617 119.300 0.047 0.000 2.514 234 C HA 0.281 4.741 4.460 -0.001 0.000 0.392 234 C C 0.733 175.781 174.990 0.096 0.000 1.294 234 C CA -0.830 58.263 59.018 0.124 0.000 1.957 234 C CB -1.055 26.817 27.740 0.220 0.000 2.541 234 C HN 0.572 nan 8.230 nan 0.000 0.569 235 H N 5.951 125.015 119.070 -0.011 0.000 3.094 235 H HA -0.019 4.537 4.556 -0.001 0.000 0.320 235 H C -1.195 174.112 175.328 -0.034 0.000 1.000 235 H CA -0.155 55.870 56.048 -0.038 0.000 1.413 235 H CB 1.039 30.742 29.762 -0.099 0.000 1.405 235 H HN 0.510 nan 8.280 nan 0.000 0.586 236 P HA -0.107 nan 4.420 nan 0.000 0.223 236 P C 0.594 177.870 177.300 -0.039 0.000 1.151 236 P CA 0.996 64.005 63.100 -0.151 0.000 0.787 236 P CB 0.581 32.170 31.700 -0.185 0.000 0.788 237 E N -0.521 119.755 120.200 0.127 0.000 2.175 237 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 237 E C 2.020 178.657 176.600 0.062 0.000 0.934 237 E CA 1.664 58.145 56.400 0.135 0.000 0.870 237 E CB -1.115 28.700 29.700 0.191 0.000 0.838 237 E HN 0.347 nan 8.360 nan 0.000 0.474 238 T N -2.519 112.065 114.554 0.051 0.000 3.057 238 T HA 0.249 4.598 4.350 -0.001 0.000 0.254 238 T C 1.621 176.161 174.700 -0.265 0.000 1.094 238 T CA 0.914 62.862 62.100 -0.254 0.000 1.088 238 T CB 0.251 68.706 68.868 -0.688 0.000 0.934 238 T HN 0.268 nan 8.240 nan 0.000 0.497 239 G N 1.516 110.241 108.800 -0.124 0.000 2.184 239 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.264 239 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.264 239 G C -0.006 174.818 174.900 -0.127 0.000 0.975 239 G CA 0.319 45.349 45.100 -0.117 0.000 0.642 239 G HN 0.655 nan 8.290 nan 0.000 0.536 240 L N 0.776 121.848 121.223 -0.252 0.000 2.380 240 L HA 0.607 4.947 4.340 -0.001 0.000 0.273 240 L C 0.894 177.817 176.870 0.088 0.000 1.138 240 L CA -0.014 54.660 54.840 -0.277 0.000 0.832 240 L CB 1.256 42.930 42.059 -0.642 0.000 1.124 240 L HN 0.314 nan 8.230 nan 0.000 0.454 241 A N 5.886 128.896 122.820 0.316 0.000 2.312 241 A HA 0.784 5.103 4.320 -0.001 0.000 0.326 241 A C -2.391 175.389 177.584 0.326 0.000 1.172 241 A CA -1.682 50.522 52.037 0.278 0.000 0.821 241 A CB 0.739 19.891 19.000 0.254 0.000 1.166 241 A HN 0.440 nan 8.150 nan 0.000 0.493 242 P HA 0.146 nan 4.420 nan 0.000 0.274 242 P C 0.115 177.468 177.300 0.089 0.000 1.246 242 P CA -0.021 63.148 63.100 0.116 0.000 0.795 242 P CB 0.884 32.597 31.700 0.020 0.000 1.006 243 E N 0.045 120.258 120.200 0.022 0.000 2.047 243 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 243 E C 0.046 176.756 176.600 0.183 0.000 0.987 243 E CA 1.478 57.905 56.400 0.045 0.000 0.799 243 E CB -0.219 29.472 29.700 -0.015 0.000 0.752 243 E HN 0.478 nan 8.360 nan 0.000 0.449 244 Y N -0.795 119.408 120.300 -0.162 0.000 2.468 244 Y HA 0.677 5.227 4.550 -0.001 0.000 0.342 244 Y C -0.059 175.694 175.900 -0.244 0.000 1.021 244 Y CA -2.263 55.692 58.100 -0.242 0.000 1.079 244 Y CB 1.659 39.857 38.460 -0.438 0.000 1.226 244 Y HN -0.121 nan 8.280 nan 0.000 0.460 245 A N 1.577 124.402 122.820 0.009 0.000 2.549 245 A HA 0.714 5.034 4.320 -0.001 0.000 0.297 245 A C -1.832 175.751 177.584 -0.002 0.000 1.061 245 A CA -0.787 51.211 52.037 -0.066 0.000 0.690 245 A CB 0.846 19.893 19.000 0.078 0.000 1.287 245 A HN 0.556 nan 8.150 nan 0.000 0.402 246 Y N 0.135 120.501 120.300 0.110 0.000 2.258 246 Y HA 0.237 4.786 4.550 -0.001 0.000 0.345 246 Y C 1.359 177.417 175.900 0.264 0.000 1.303 246 Y CA 0.533 58.684 58.100 0.085 0.000 1.537 246 Y CB 0.099 38.571 38.460 0.019 0.000 1.383 246 Y HN 0.716 nan 8.280 nan 0.000 0.606 247 Y N 0.544 121.081 120.300 0.394 0.000 2.315 247 Y HA -0.207 4.342 4.550 -0.001 0.000 0.288 247 Y C 1.948 178.056 175.900 0.347 0.000 1.154 247 Y CA 1.368 59.636 58.100 0.280 0.000 1.229 247 Y CB -1.073 37.474 38.460 0.145 0.000 0.980 247 Y HN 0.639 nan 8.280 nan 0.000 0.540 248 D N -1.965 118.688 120.400 0.422 0.000 2.371 248 D HA 0.086 4.726 4.640 -0.001 0.000 0.221 248 D C 1.971 178.405 176.300 0.224 0.000 0.986 248 D CA 1.076 55.237 54.000 0.270 0.000 0.899 248 D CB -0.302 40.602 40.800 0.173 0.000 0.902 248 D HN 0.339 nan 8.370 nan 0.000 0.530 249 G N -0.481 108.483 108.800 0.274 0.000 2.232 249 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.226 249 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.226 249 G C 0.552 175.470 174.900 0.029 0.000 0.996 249 G CA 0.312 45.432 45.100 0.032 0.000 0.626 249 G HN 0.811 nan 8.290 nan 0.000 0.509 250 T N 0.100 114.730 114.554 0.128 0.000 2.882 250 T HA 0.605 4.955 4.350 -0.001 0.000 0.287 250 T C -2.533 172.205 174.700 0.064 0.000 1.014 250 T CA -1.390 60.777 62.100 0.112 0.000 1.049 250 T CB 2.036 70.998 68.868 0.155 0.000 1.001 250 T HN 0.094 nan 8.240 nan 0.000 0.525 251 P HA 0.212 nan 4.420 nan 0.000 0.271 251 P C -0.566 176.556 177.300 -0.297 0.000 1.216 251 P CA -0.369 62.656 63.100 -0.126 0.000 0.771 251 P CB 0.277 31.925 31.700 -0.087 0.000 0.864 252 N N 2.549 120.906 118.700 -0.571 0.000 2.500 252 N HA 0.063 4.803 4.740 -0.001 0.000 0.236 252 N C -0.395 174.837 175.510 -0.463 0.000 1.022 252 N CA 0.029 52.587 53.050 -0.820 0.000 0.935 252 N CB -0.170 37.499 38.487 -1.364 0.000 1.147 252 N HN 0.174 nan 8.380 nan 0.000 0.512 253 D N 2.206 122.419 120.400 -0.312 0.000 2.424 253 D HA 0.122 4.761 4.640 -0.001 0.000 0.220 253 D C 0.830 177.017 176.300 -0.189 0.000 1.150 253 D CA 0.085 53.907 54.000 -0.297 0.000 0.831 253 D CB 0.391 41.023 40.800 -0.281 0.000 0.981 253 D HN 0.579 nan 8.370 nan 0.000 0.500 254 E N -0.007 120.096 120.200 -0.162 0.000 2.160 254 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 254 E C 0.894 177.454 176.600 -0.067 0.000 0.991 254 E CA 0.847 57.196 56.400 -0.086 0.000 0.810 254 E CB 0.310 29.964 29.700 -0.078 0.000 0.742 254 E HN 0.041 nan 8.360 nan 0.000 0.466 255 K N -1.093 119.261 120.400 -0.076 0.000 2.592 255 K HA 0.183 4.502 4.320 -0.001 0.000 0.203 255 K C 0.444 176.940 176.600 -0.175 0.000 1.070 255 K CA 0.479 56.746 56.287 -0.034 0.000 1.062 255 K CB 1.528 34.093 32.500 0.109 0.000 0.814 255 K HN 0.213 nan 8.250 nan 0.000 0.502 256 G N 1.110 109.748 108.800 -0.270 0.000 2.141 256 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.242 256 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.242 256 G C 0.278 174.768 174.900 -0.683 0.000 0.982 256 G CA -0.046 44.797 45.100 -0.428 0.000 0.662 256 G HN 0.352 nan 8.290 nan 0.000 0.527 257 Y N 0.568 120.512 120.300 -0.594 0.000 2.532 257 Y HA 0.404 4.953 4.550 -0.001 0.000 0.283 257 Y C 2.289 177.801 175.900 -0.648 0.000 1.181 257 Y CA 0.502 58.130 58.100 -0.786 0.000 1.256 257 Y CB 0.652 38.134 38.460 -1.630 0.000 1.112 257 Y HN 0.261 nan 8.280 nan 0.000 0.521 258 G N -1.023 107.417 108.800 -0.600 0.000 3.233 258 G HA2 0.029 3.989 3.960 -0.001 0.000 0.227 258 G HA3 0.029 3.989 3.960 -0.001 0.000 0.227 258 G C 0.335 174.937 174.900 -0.497 0.000 1.175 258 G CA 0.003 44.780 45.100 -0.538 0.000 0.781 258 G HN 0.258 nan 8.290 nan 0.000 0.542 259 H N -1.277 117.757 119.070 -0.060 0.000 2.858 259 H HA 0.369 4.925 4.556 -0.000 0.000 0.318 259 H C -1.129 174.297 175.328 0.163 0.000 1.419 259 H CA -1.604 54.481 56.048 0.061 0.000 1.373 259 H CB 0.898 30.657 29.762 -0.004 0.000 1.915 259 H HN -0.043 nan 8.280 nan 0.000 0.704 260 F N 1.714 121.848 119.950 0.306 0.000 2.375 260 F HA 0.346 4.872 4.527 -0.000 0.000 0.362 260 F C -1.059 175.025 175.800 0.472 0.000 1.129 260 F CA -0.112 58.089 58.000 0.336 0.000 1.154 260 F CB -0.260 38.945 39.000 0.342 0.000 1.205 260 F HN 0.326 nan 8.300 nan 0.000 0.513 261 F N 1.984 121.707 119.950 -0.378 0.000 3.168 261 F HA 0.197 4.723 4.527 -0.001 0.000 0.330 261 F C 1.471 176.657 175.800 -1.023 0.000 1.220 261 F CA -0.560 57.177 58.000 -0.438 0.000 0.960 261 F CB 0.986 39.830 39.000 -0.260 0.000 1.501 261 F HN 0.168 nan 8.300 nan 0.000 0.521 262 S N 0.331 115.294 115.700 -1.229 0.000 2.378 262 S HA -0.253 4.216 4.470 -0.001 0.000 0.229 262 S C 1.863 176.073 174.600 -0.650 0.000 1.052 262 S CA 1.937 59.460 58.200 -1.129 0.000 1.084 262 S CB -1.111 61.729 63.200 -0.599 0.000 0.950 262 S HN 0.862 nan 8.310 nan 0.000 0.440 263 G N 1.062 109.668 108.800 -0.324 0.000 2.440 263 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 263 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 263 G C 1.515 176.406 174.900 -0.015 0.000 1.154 263 G CA 1.197 46.272 45.100 -0.041 0.000 0.767 263 G HN 0.565 nan 8.290 nan 0.000 0.552 264 S N 0.232 115.813 115.700 -0.198 0.000 2.442 264 S HA -0.082 4.388 4.470 -0.001 0.000 0.236 264 S C 2.017 176.657 174.600 0.066 0.000 1.007 264 S CA 0.793 58.941 58.200 -0.087 0.000 0.965 264 S CB -0.355 62.651 63.200 -0.322 0.000 0.773 264 S HN 0.457 nan 8.310 nan 0.000 0.504 265 Y N 1.922 122.161 120.300 -0.102 0.000 2.274 265 Y HA -0.012 4.538 4.550 -0.001 0.000 0.290 265 Y C 2.266 178.225 175.900 0.097 0.000 1.145 265 Y CA 0.240 58.339 58.100 -0.003 0.000 1.203 265 Y CB -0.720 37.730 38.460 -0.017 0.000 0.984 265 Y HN 0.230 nan 8.280 nan 0.000 0.533 266 R N -0.650 120.013 120.500 0.272 0.000 2.237 266 R HA -0.057 4.283 4.340 -0.001 0.000 0.219 266 R C 2.161 178.578 176.300 0.195 0.000 1.080 266 R CA 0.727 56.953 56.100 0.211 0.000 0.995 266 R CB -0.429 30.019 30.300 0.246 0.000 0.875 266 R HN 0.152 nan 8.270 nan 0.000 0.462 267 V N 1.206 121.263 119.914 0.238 0.000 2.252 267 V HA -0.339 3.781 4.120 -0.001 0.000 0.249 267 V C 2.472 178.670 176.094 0.172 0.000 1.056 267 V CA 2.213 64.650 62.300 0.229 0.000 1.022 267 V CB -0.778 31.210 31.823 0.275 0.000 0.641 267 V HN 0.439 nan 8.190 nan 0.000 0.445 268 A N -0.299 122.625 122.820 0.173 0.000 1.902 268 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 268 A C 2.427 180.024 177.584 0.023 0.000 1.181 268 A CA 2.271 54.365 52.037 0.094 0.000 0.623 268 A CB -0.848 18.210 19.000 0.096 0.000 0.818 268 A HN 0.610 nan 8.150 nan 0.000 0.443 269 A N 0.438 123.268 122.820 0.016 0.000 1.858 269 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 269 A C 1.928 179.447 177.584 -0.108 0.000 1.190 269 A CA 1.888 53.896 52.037 -0.048 0.000 0.617 269 A CB -0.724 18.265 19.000 -0.020 0.000 0.827 269 A HN 0.549 nan 8.150 nan 0.000 0.443 270 N N 0.277 118.944 118.700 -0.054 0.000 2.104 270 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 270 N C 1.629 177.007 175.510 -0.219 0.000 1.024 270 N CA 1.690 54.673 53.050 -0.111 0.000 0.853 270 N CB -0.548 37.976 38.487 0.061 0.000 1.008 270 N HN 0.597 nan 8.380 nan 0.000 0.424 271 I N 0.479 121.009 120.570 -0.067 0.000 2.226 271 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 271 I C 2.418 178.464 176.117 -0.119 0.000 1.100 271 I CA 1.243 62.523 61.300 -0.034 0.000 1.374 271 I CB -0.645 37.403 38.000 0.080 0.000 1.057 271 I HN 0.149 nan 8.210 nan 0.000 0.413 272 G N 1.013 109.729 108.800 -0.140 0.000 2.421 272 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 272 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 272 G C 1.633 176.373 174.900 -0.267 0.000 1.171 272 G CA 0.520 45.525 45.100 -0.158 0.000 0.775 272 G HN 0.220 nan 8.290 nan 0.000 0.543 273 L N 0.994 121.950 121.223 -0.445 0.000 2.027 273 L HA 0.012 4.352 4.340 -0.001 0.000 0.206 273 L C 2.296 178.683 176.870 -0.805 0.000 1.074 273 L CA 2.461 56.852 54.840 -0.748 0.000 0.745 273 L CB -0.669 40.769 42.059 -1.035 0.000 0.898 273 L HN 0.265 nan 8.230 nan 0.000 0.433 274 D N -0.673 119.215 120.400 -0.854 0.000 2.123 274 D HA -0.213 4.426 4.640 -0.001 0.000 0.196 274 D C 2.117 178.385 176.300 -0.054 0.000 0.992 274 D CA 1.489 55.251 54.000 -0.396 0.000 0.833 274 D CB -0.023 40.614 40.800 -0.272 0.000 0.954 274 D HN 0.428 nan 8.370 nan 0.000 0.455 275 A N 0.073 122.844 122.820 -0.082 0.000 1.902 275 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 275 A C 2.181 179.781 177.584 0.027 0.000 1.181 275 A CA 2.027 54.071 52.037 0.011 0.000 0.623 275 A CB -0.801 18.196 19.000 -0.005 0.000 0.818 275 A HN 0.301 nan 8.150 nan 0.000 0.443 276 E N -0.985 119.198 120.200 -0.028 0.000 2.072 276 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 276 E C 1.673 178.369 176.600 0.159 0.000 0.985 276 E CA 1.429 57.854 56.400 0.042 0.000 0.801 276 E CB -0.337 29.380 29.700 0.028 0.000 0.750 276 E HN 0.682 nan 8.360 nan 0.000 0.452 277 W N -0.692 120.542 121.300 -0.110 0.000 2.408 277 W HA 0.071 4.731 4.660 -0.000 0.000 0.311 277 W C 1.640 177.860 176.519 -0.499 0.000 1.190 277 W CA 0.739 57.910 57.345 -0.290 0.000 1.321 277 W CB -0.853 28.449 29.460 -0.263 0.000 1.143 277 W HN 0.082 nan 8.180 nan 0.000 0.501 278 F N -0.440 119.654 119.950 0.241 0.000 2.682 278 F HA 0.510 5.036 4.527 -0.001 0.000 0.308 278 F C 1.019 176.947 175.800 0.214 0.000 1.093 278 F CA 0.585 58.693 58.000 0.180 0.000 1.244 278 F CB 0.042 39.081 39.000 0.066 0.000 1.052 278 F HN -0.077 nan 8.300 nan 0.000 0.573 279 G N 0.139 109.089 108.800 0.249 0.000 2.674 279 G HA2 0.235 4.195 3.960 -0.001 0.000 0.686 279 G HA3 0.235 4.195 3.960 -0.001 0.000 0.686 279 G C 0.042 175.021 174.900 0.132 0.000 1.195 279 G CA -0.914 44.293 45.100 0.177 0.000 0.776 279 G HN 0.475 nan 8.290 nan 0.000 0.654 280 G N -0.017 108.836 108.800 0.088 0.000 2.699 280 G HA2 0.750 4.710 3.960 -0.001 0.000 0.246 280 G HA3 0.750 4.710 3.960 -0.001 0.000 0.246 280 G C 0.638 175.593 174.900 0.091 0.000 1.219 280 G CA 1.128 46.273 45.100 0.074 0.000 0.866 280 G HN 2.203 nan 8.290 nan 0.000 0.572 281 S N -1.088 114.672 115.700 0.101 0.000 2.579 281 S HA 0.394 4.863 4.470 -0.001 0.000 0.272 281 S C 0.478 175.144 174.600 0.109 0.000 1.141 281 S CA -0.645 57.627 58.200 0.120 0.000 0.843 281 S CB 2.181 65.485 63.200 0.175 0.000 1.122 281 S HN 0.608 nan 8.310 nan 0.000 0.468 282 E N 0.152 120.416 120.200 0.106 0.000 2.077 282 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 282 E C 1.294 177.943 176.600 0.082 0.000 0.989 282 E CA 1.549 57.996 56.400 0.077 0.000 0.800 282 E CB -0.180 29.566 29.700 0.077 0.000 0.746 282 E HN 0.776 nan 8.360 nan 0.000 0.452 283 W N 1.809 123.117 121.300 0.013 0.000 2.335 283 W HA -0.225 4.434 4.660 -0.000 0.000 0.311 283 W C 2.477 179.003 176.519 0.012 0.000 1.213 283 W CA 2.063 59.414 57.345 0.010 0.000 1.274 283 W CB -0.269 29.197 29.460 0.009 0.000 1.148 283 W HN -0.115 nan 8.180 nan 0.000 0.498 284 S N 0.220 116.011 115.700 0.152 0.000 2.368 284 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 284 S C 1.969 176.470 174.600 -0.164 0.000 1.030 284 S CA 1.460 59.654 58.200 -0.009 0.000 0.999 284 S CB -0.958 62.342 63.200 0.167 0.000 0.844 284 S HN 0.405 nan 8.310 nan 0.000 0.459 285 A N 1.622 124.388 122.820 -0.090 0.000 1.873 285 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 285 A C 1.989 179.492 177.584 -0.134 0.000 1.186 285 A CA 1.354 53.344 52.037 -0.078 0.000 0.616 285 A CB -0.534 18.449 19.000 -0.028 0.000 0.823 285 A HN 0.533 nan 8.150 nan 0.000 0.442 286 E N -0.668 119.414 120.200 -0.197 0.000 2.110 286 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 286 E C 2.031 178.432 176.600 -0.333 0.000 0.988 286 E CA 1.299 57.563 56.400 -0.227 0.000 0.804 286 E CB -0.102 29.466 29.700 -0.219 0.000 0.745 286 E HN 0.745 nan 8.360 nan 0.000 0.458 287 E N 1.257 121.097 120.200 -0.599 0.000 2.051 287 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 287 E C 1.902 178.320 176.600 -0.302 0.000 0.991 287 E CA 1.143 57.166 56.400 -0.628 0.000 0.799 287 E CB -0.144 28.830 29.700 -1.211 0.000 0.748 287 E HN 0.097 nan 8.360 nan 0.000 0.449 288 I N 1.476 121.916 120.570 -0.218 0.000 2.226 288 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 288 I C 1.758 177.862 176.117 -0.023 0.000 1.100 288 I CA 1.174 62.425 61.300 -0.082 0.000 1.374 288 I CB -1.586 36.388 38.000 -0.043 0.000 1.057 288 I HN 0.208 nan 8.210 nan 0.000 0.413 289 N N 1.332 120.022 118.700 -0.018 0.000 2.149 289 N HA -0.189 4.551 4.740 -0.001 0.000 0.188 289 N C 1.791 177.329 175.510 0.047 0.000 1.019 289 N CA 1.212 54.309 53.050 0.078 0.000 0.857 289 N CB -0.253 38.269 38.487 0.058 0.000 0.997 289 N HN 0.435 nan 8.380 nan 0.000 0.426 290 K N 0.433 120.804 120.400 -0.049 0.000 2.025 290 K HA 0.055 4.374 4.320 -0.001 0.000 0.207 290 K C 2.092 178.634 176.600 -0.097 0.000 1.049 290 K CA 0.772 57.014 56.287 -0.076 0.000 0.933 290 K CB -0.117 32.316 32.500 -0.113 0.000 0.714 290 K HN 0.126 nan 8.250 nan 0.000 0.438 291 I N 1.388 121.903 120.570 -0.091 0.000 2.163 291 I HA -0.339 3.831 4.170 -0.001 0.000 0.243 291 I C 2.441 178.572 176.117 0.023 0.000 1.085 291 I CA 1.502 62.767 61.300 -0.058 0.000 1.347 291 I CB -0.304 37.699 38.000 0.005 0.000 1.044 291 I HN 0.242 nan 8.210 nan 0.000 0.408 292 Q N 0.503 120.299 119.800 -0.006 0.000 2.119 292 Q HA -0.144 4.195 4.340 -0.001 0.000 0.201 292 Q C 2.494 178.212 176.000 -0.469 0.000 0.972 292 Q CA 1.501 57.266 55.803 -0.063 0.000 0.847 292 Q CB -0.259 28.521 28.738 0.070 0.000 0.903 292 Q HN 0.580 nan 8.270 nan 0.000 0.433 293 A N 0.813 123.288 122.820 -0.576 0.000 1.908 293 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 293 A C 1.873 179.189 177.584 -0.446 0.000 1.181 293 A CA 1.330 52.916 52.037 -0.752 0.000 0.627 293 A CB -0.859 18.004 19.000 -0.228 0.000 0.818 293 A HN 0.471 nan 8.150 nan 0.000 0.445 294 F N -0.686 118.987 119.950 -0.460 0.000 2.171 294 F HA -0.120 4.407 4.527 -0.001 0.000 0.300 294 F C 1.549 176.952 175.800 -0.661 0.000 1.090 294 F CA 1.524 59.174 58.000 -0.584 0.000 1.293 294 F CB -0.199 38.343 39.000 -0.763 0.000 1.013 294 F HN 0.185 nan 8.300 nan 0.000 0.486 295 F N -0.014 119.738 119.950 -0.330 0.000 2.789 295 F HA 0.264 4.791 4.527 -0.000 0.000 0.300 295 F C 2.257 177.926 175.800 -0.219 0.000 1.132 295 F CA 0.437 58.252 58.000 -0.308 0.000 1.404 295 F CB -1.134 37.753 39.000 -0.190 0.000 1.114 295 F HN 0.053 nan 8.300 nan 0.000 0.584 296 A N 0.456 123.161 122.820 -0.192 0.000 1.940 296 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 296 A C 1.775 179.327 177.584 -0.054 0.000 1.176 296 A CA 2.074 54.022 52.037 -0.148 0.000 0.631 296 A CB -0.700 18.089 19.000 -0.352 0.000 0.814 296 A HN 0.404 nan 8.150 nan 0.000 0.446 297 D N -0.727 119.600 120.400 -0.121 0.000 2.358 297 D HA 0.108 4.747 4.640 -0.001 0.000 0.224 297 D C -0.068 176.207 176.300 -0.042 0.000 1.123 297 D CA 0.020 53.975 54.000 -0.076 0.000 0.833 297 D CB -0.108 40.625 40.800 -0.112 0.000 0.946 297 D HN 0.361 nan 8.370 nan 0.000 0.505 298 K N 0.737 121.157 120.400 0.033 0.000 2.292 298 K HA 0.286 4.606 4.320 -0.001 0.000 0.257 298 K C -0.193 176.536 176.600 0.215 0.000 0.940 298 K CA -0.796 55.589 56.287 0.164 0.000 0.811 298 K CB 2.119 34.800 32.500 0.302 0.000 1.120 298 K HN -0.094 nan 8.250 nan 0.000 0.428 299 E N 2.602 122.851 120.200 0.082 0.000 2.331 299 E HA 0.087 4.436 4.350 -0.001 0.000 0.272 299 E C -1.887 174.463 176.600 -0.417 0.000 1.036 299 E CA -2.223 54.132 56.400 -0.074 0.000 0.864 299 E CB 0.892 30.563 29.700 -0.049 0.000 1.035 299 E HN 0.297 nan 8.360 nan 0.000 0.408 300 P HA -0.175 nan 4.420 nan 0.000 0.216 300 P C 0.488 177.408 177.300 -0.632 0.000 1.150 300 P CA 1.340 63.687 63.100 -1.255 0.000 0.843 300 P CB 0.351 31.724 31.700 -0.546 0.000 0.787 301 E N -1.131 118.900 120.200 -0.281 0.000 2.333 301 E HA -0.155 4.195 4.350 -0.001 0.000 0.198 301 E C 1.311 177.884 176.600 -0.046 0.000 1.007 301 E CA 1.043 57.377 56.400 -0.110 0.000 0.845 301 E CB -0.676 28.990 29.700 -0.057 0.000 0.766 301 E HN 0.288 nan 8.360 nan 0.000 0.507 302 D N -1.213 119.156 120.400 -0.051 0.000 2.398 302 D HA -0.017 4.623 4.640 -0.001 0.000 0.210 302 D C -0.612 175.839 176.300 0.252 0.000 1.094 302 D CA -0.226 53.823 54.000 0.081 0.000 0.839 302 D CB 0.184 41.036 40.800 0.088 0.000 0.963 302 D HN -0.035 nan 8.370 nan 0.000 0.506 303 Y N 1.534 121.967 120.300 0.221 0.000 2.811 303 Y HA 0.130 4.680 4.550 -0.001 0.000 0.334 303 Y C 1.339 177.394 175.900 0.258 0.000 1.247 303 Y CA 0.080 58.392 58.100 0.354 0.000 1.526 303 Y CB 0.185 38.814 38.460 0.282 0.000 1.284 303 Y HN -0.132 nan 8.280 nan 0.000 0.586 304 R N 1.553 122.244 120.500 0.318 0.000 2.943 304 R HA 0.451 4.790 4.340 -0.001 0.000 0.246 304 R C -0.228 176.077 176.300 0.008 0.000 1.201 304 R CA -1.473 54.607 56.100 -0.034 0.000 1.056 304 R CB 1.032 31.091 30.300 -0.401 0.000 1.243 304 R HN 0.616 nan 8.270 nan 0.000 0.498 305 R N 0.940 121.494 120.500 0.090 0.000 2.491 305 R HA 0.180 4.519 4.340 -0.001 0.000 0.283 305 R C -0.927 175.378 176.300 0.009 0.000 1.072 305 R CA 0.312 56.490 56.100 0.131 0.000 1.048 305 R CB 0.314 30.361 30.300 -0.421 0.000 0.983 305 R HN 0.445 nan 8.270 nan 0.000 0.450 306 Y N 2.043 122.667 120.300 0.539 0.000 2.499 306 Y HA 0.315 4.864 4.550 -0.001 0.000 0.347 306 Y C 0.045 176.178 175.900 0.387 0.000 0.987 306 Y CA -1.063 57.296 58.100 0.432 0.000 1.044 306 Y CB 1.495 40.117 38.460 0.270 0.000 1.245 306 Y HN 0.391 nan 8.280 nan 0.000 0.461 307 K N 2.316 122.954 120.400 0.396 0.000 2.276 307 K HA 0.137 4.456 4.320 -0.001 0.000 0.259 307 K C 1.237 177.928 176.600 0.152 0.000 1.001 307 K CA -0.010 56.452 56.287 0.291 0.000 0.927 307 K CB 0.668 33.230 32.500 0.102 0.000 0.969 307 K HN 0.792 nan 8.250 nan 0.000 0.490 308 I N -0.872 119.780 120.570 0.137 0.000 2.567 308 I HA -0.205 3.965 4.170 -0.001 0.000 0.257 308 I C 1.320 177.184 176.117 -0.421 0.000 1.184 308 I CA 1.307 62.583 61.300 -0.040 0.000 1.451 308 I CB -0.361 37.698 38.000 0.099 0.000 1.089 308 I HN 0.583 nan 8.210 nan 0.000 0.441 309 D N 1.363 121.511 120.400 -0.421 0.000 2.363 309 D HA 0.057 4.696 4.640 -0.001 0.000 0.226 309 D C 1.702 177.700 176.300 -0.504 0.000 1.020 309 D CA 0.888 54.434 54.000 -0.755 0.000 0.892 309 D CB 0.048 40.669 40.800 -0.299 0.000 0.900 309 D HN 0.575 nan 8.370 nan 0.000 0.531 310 G N 0.137 108.694 108.800 -0.405 0.000 2.195 310 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.224 310 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.224 310 G C 0.002 174.970 174.900 0.114 0.000 0.990 310 G CA 0.036 44.966 45.100 -0.283 0.000 0.639 310 G HN 0.529 nan 8.290 nan 0.000 0.514 311 E N 2.610 122.829 120.200 0.032 0.000 2.351 311 E HA 0.334 4.683 4.350 -0.001 0.000 0.266 311 E C -1.959 174.682 176.600 0.068 0.000 1.031 311 E CA -1.397 55.014 56.400 0.018 0.000 0.911 311 E CB 0.919 30.547 29.700 -0.119 0.000 0.986 311 E HN 0.263 nan 8.360 nan 0.000 0.446 312 P HA 0.108 nan 4.420 nan 0.000 0.278 312 P C -0.950 176.239 177.300 -0.186 0.000 1.238 312 P CA -0.030 63.113 63.100 0.073 0.000 0.794 312 P CB 0.524 32.312 31.700 0.148 0.000 0.955 313 F N 0.359 120.210 119.950 -0.166 0.000 2.380 313 F HA 0.232 4.759 4.527 -0.000 0.000 0.321 313 F C 2.119 177.848 175.800 -0.118 0.000 1.103 313 F CA -0.169 57.735 58.000 -0.159 0.000 1.067 313 F CB 0.580 39.446 39.000 -0.225 0.000 1.265 313 F HN 0.370 nan 8.300 nan 0.000 0.517 314 E N -0.175 120.081 120.200 0.093 0.000 2.110 314 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 314 E C 0.380 177.011 176.600 0.052 0.000 0.988 314 E CA 0.846 57.277 56.400 0.051 0.000 0.804 314 E CB -0.087 29.633 29.700 0.032 0.000 0.745 314 E HN 0.501 nan 8.360 nan 0.000 0.458 315 E N 1.921 122.149 120.200 0.046 0.000 2.465 315 E HA -0.068 4.281 4.350 -0.001 0.000 0.260 315 E C -0.452 176.188 176.600 0.068 0.000 0.980 315 E CA -0.155 56.248 56.400 0.005 0.000 0.927 315 E CB 0.502 30.120 29.700 -0.136 0.000 0.934 315 E HN -0.140 nan 8.360 nan 0.000 0.459 316 K N 2.403 122.869 120.400 0.111 0.000 2.258 316 K HA 0.041 4.360 4.320 -0.001 0.000 0.264 316 K C -0.009 176.784 176.600 0.321 0.000 1.007 316 K CA -0.224 56.170 56.287 0.178 0.000 0.941 316 K CB 1.297 33.877 32.500 0.134 0.000 0.966 316 K HN 0.478 nan 8.250 nan 0.000 0.480 317 S N 1.473 117.392 115.700 0.364 0.000 2.626 317 S HA -0.084 4.386 4.470 -0.001 0.000 0.303 317 S C 1.175 175.860 174.600 0.141 0.000 1.256 317 S CA -0.358 58.040 58.200 0.330 0.000 1.069 317 S CB 0.078 63.499 63.200 0.368 0.000 0.807 317 S HN 0.492 nan 8.310 nan 0.000 0.500 318 L N 5.514 126.690 121.223 -0.080 0.000 2.418 318 L HA 0.230 4.569 4.340 -0.001 0.000 0.218 318 L C 0.503 177.104 176.870 -0.448 0.000 1.125 318 L CA 1.346 56.035 54.840 -0.251 0.000 0.835 318 L CB -0.022 41.832 42.059 -0.341 0.000 0.953 318 L HN 0.765 nan 8.230 nan 0.000 0.454 319 H N -0.809 118.326 119.070 0.109 0.000 2.439 319 H HA 0.310 4.865 4.556 -0.001 0.000 0.228 319 H C -1.942 173.523 175.328 0.227 0.000 1.423 319 H CA -1.393 54.785 56.048 0.215 0.000 1.386 319 H CB 0.536 30.501 29.762 0.337 0.000 1.641 319 H HN 0.139 nan 8.280 nan 0.000 0.508 320 P HA -0.083 nan 4.420 nan 0.000 0.222 320 P C 1.612 179.034 177.300 0.203 0.000 1.153 320 P CA 0.428 63.682 63.100 0.256 0.000 0.798 320 P CB 0.736 32.574 31.700 0.231 0.000 0.796 321 V N 0.714 120.748 119.914 0.200 0.000 2.358 321 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 321 V C 2.833 179.023 176.094 0.161 0.000 1.047 321 V CA 2.465 64.891 62.300 0.211 0.000 1.035 321 V CB -1.807 30.166 31.823 0.250 0.000 0.658 321 V HN 0.160 nan 8.190 nan 0.000 0.452 322 G N -0.148 108.739 108.800 0.145 0.000 2.418 322 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 322 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 322 G C 1.555 176.414 174.900 -0.068 0.000 1.158 322 G CA 1.042 46.165 45.100 0.040 0.000 0.771 322 G HN 0.390 nan 8.290 nan 0.000 0.545 323 L N 1.141 122.231 121.223 -0.220 0.000 1.990 323 L HA -0.093 4.247 4.340 -0.001 0.000 0.213 323 L C 2.750 179.405 176.870 -0.358 0.000 1.072 323 L CA 1.494 55.955 54.840 -0.632 0.000 0.755 323 L CB -0.780 40.688 42.059 -0.986 0.000 0.889 323 L HN 0.302 nan 8.230 nan 0.000 0.432 324 I N -0.582 119.901 120.570 -0.145 0.000 2.118 324 I HA -0.390 3.780 4.170 -0.001 0.000 0.241 324 I C 2.565 178.561 176.117 -0.201 0.000 1.070 324 I CA 1.575 62.845 61.300 -0.051 0.000 1.327 324 I CB -0.668 37.415 38.000 0.138 0.000 1.034 324 I HN 0.411 nan 8.210 nan 0.000 0.405 325 A N 0.634 123.268 122.820 -0.311 0.000 1.902 325 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 325 A C 2.429 179.693 177.584 -0.534 0.000 1.181 325 A CA 2.552 54.118 52.037 -0.785 0.000 0.623 325 A CB -1.220 17.415 19.000 -0.610 0.000 0.818 325 A HN 0.566 nan 8.150 nan 0.000 0.443 326 T N -1.981 112.405 114.554 -0.280 0.000 2.777 326 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 326 T C 1.664 176.285 174.700 -0.133 0.000 1.040 326 T CA 1.395 63.400 62.100 -0.157 0.000 1.141 326 T CB -0.552 68.298 68.868 -0.029 0.000 0.868 326 T HN 0.357 nan 8.240 nan 0.000 0.444 327 N N 2.290 120.901 118.700 -0.149 0.000 2.166 327 N HA 0.078 4.818 4.740 -0.001 0.000 0.186 327 N C 2.197 177.665 175.510 -0.071 0.000 1.019 327 N CA 1.520 54.515 53.050 -0.092 0.000 0.856 327 N CB -0.807 37.601 38.487 -0.132 0.000 0.993 327 N HN 0.641 nan 8.380 nan 0.000 0.426 328 A N 0.892 123.629 122.820 -0.138 0.000 1.898 328 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 328 A C 2.258 179.765 177.584 -0.128 0.000 1.181 328 A CA 1.297 53.276 52.037 -0.097 0.000 0.620 328 A CB -0.537 18.373 19.000 -0.150 0.000 0.819 328 A HN 0.300 nan 8.150 nan 0.000 0.442 329 M N -0.048 119.421 119.600 -0.218 0.000 2.159 329 M HA -0.076 4.404 4.480 -0.001 0.000 0.263 329 M C 1.970 178.204 176.300 -0.111 0.000 1.063 329 M CA 1.744 56.942 55.300 -0.169 0.000 1.110 329 M CB -0.389 32.114 32.600 -0.162 0.000 1.374 329 M HN 0.391 nan 8.290 nan 0.000 0.411 330 G N -0.689 108.063 108.800 -0.080 0.000 2.485 330 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.221 330 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.221 330 G C 1.358 176.243 174.900 -0.026 0.000 1.115 330 G CA 1.131 46.204 45.100 -0.046 0.000 0.751 330 G HN 0.561 nan 8.290 nan 0.000 0.567 331 S N 0.377 116.076 115.700 -0.003 0.000 2.440 331 S HA -0.049 4.421 4.470 -0.001 0.000 0.240 331 S C 2.116 176.714 174.600 -0.004 0.000 1.014 331 S CA 0.606 58.833 58.200 0.044 0.000 0.980 331 S CB -0.179 63.102 63.200 0.135 0.000 0.775 331 S HN 0.377 nan 8.310 nan 0.000 0.499 332 L N 0.553 121.741 121.223 -0.058 0.000 2.265 332 L HA -0.068 4.271 4.340 -0.001 0.000 0.215 332 L C 2.304 179.145 176.870 -0.048 0.000 1.117 332 L CA 0.972 55.766 54.840 -0.076 0.000 0.782 332 L CB -0.404 41.594 42.059 -0.102 0.000 0.914 332 L HN 0.332 nan 8.230 nan 0.000 0.441 333 A N -2.274 120.525 122.820 -0.036 0.000 2.275 333 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 333 A C 1.260 178.841 177.584 -0.005 0.000 1.201 333 A CA 0.409 52.435 52.037 -0.018 0.000 0.843 333 A CB 0.204 19.190 19.000 -0.023 0.000 0.873 333 A HN 0.176 nan 8.150 nan 0.000 0.492 334 S N -0.332 115.374 115.700 0.010 0.000 2.680 334 S HA 0.201 4.671 4.470 -0.001 0.000 0.153 334 S C 0.794 175.434 174.600 0.067 0.000 1.224 334 S CA 0.240 58.456 58.200 0.028 0.000 1.197 334 S CB -0.175 63.041 63.200 0.027 0.000 1.634 334 S HN 0.813 nan 8.310 nan 0.000 0.422 335 V N -0.370 119.576 119.914 0.054 0.000 2.594 335 V HA 0.021 4.141 4.120 -0.001 0.000 0.253 335 V C 1.191 177.398 176.094 0.189 0.000 1.069 335 V CA 1.773 64.130 62.300 0.094 0.000 1.082 335 V CB -0.323 31.493 31.823 -0.012 0.000 0.680 335 V HN 0.542 nan 8.190 nan 0.000 0.469 336 D N 1.358 121.821 120.400 0.105 0.000 2.328 336 D HA 0.233 4.872 4.640 -0.001 0.000 0.221 336 D C 1.208 177.530 176.300 0.037 0.000 1.072 336 D CA 0.775 54.822 54.000 0.079 0.000 0.850 336 D CB 0.287 41.110 40.800 0.038 0.000 0.922 336 D HN 0.632 nan 8.370 nan 0.000 0.516 337 G N 2.075 110.905 108.800 0.050 0.000 2.614 337 G HA2 0.130 4.090 3.960 -0.001 0.000 0.239 337 G HA3 0.130 4.090 3.960 -0.001 0.000 0.239 337 G C -1.106 173.742 174.900 -0.087 0.000 1.240 337 G CA -0.781 44.320 45.100 0.002 0.000 0.842 337 G HN -0.039 nan 8.290 nan 0.000 0.584 338 P HA -0.102 nan 4.420 nan 0.000 0.220 338 P C 0.249 177.179 177.300 -0.615 0.000 1.148 338 P CA 1.386 64.186 63.100 -0.500 0.000 0.803 338 P CB 0.093 31.332 31.700 -0.768 0.000 0.782 339 Y N -1.686 118.614 120.300 -0.000 0.000 2.481 339 Y HA 0.490 5.040 4.550 -0.001 0.000 0.247 339 Y C 2.438 178.351 175.900 0.022 0.000 1.151 339 Y CA -0.006 58.099 58.100 0.009 0.000 1.238 339 Y CB -0.853 37.623 38.460 0.027 0.000 1.179 339 Y HN -0.112 nan 8.280 nan 0.000 0.524 340 A N 0.940 123.832 122.820 0.119 0.000 1.883 340 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 340 A C 2.176 179.840 177.584 0.133 0.000 1.186 340 A CA 2.253 54.403 52.037 0.188 0.000 0.624 340 A CB -0.367 18.802 19.000 0.281 0.000 0.822 340 A HN 0.328 nan 8.150 nan 0.000 0.444 341 K N -0.052 120.200 120.400 -0.247 0.000 2.057 341 K HA 0.073 4.392 4.320 -0.001 0.000 0.206 341 K C 2.033 178.574 176.600 -0.098 0.000 1.050 341 K CA 1.555 57.507 56.287 -0.558 0.000 0.935 341 K CB -0.535 31.454 32.500 -0.851 0.000 0.715 341 K HN 0.289 nan 8.250 nan 0.000 0.439 342 A N 1.337 124.150 122.820 -0.012 0.000 1.917 342 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 342 A C 2.025 179.707 177.584 0.164 0.000 1.182 342 A CA 2.027 54.119 52.037 0.092 0.000 0.633 342 A CB -0.870 18.206 19.000 0.127 0.000 0.819 342 A HN 0.485 nan 8.150 nan 0.000 0.448 343 N N -0.098 118.710 118.700 0.181 0.000 2.084 343 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 343 N C 1.793 177.462 175.510 0.265 0.000 1.030 343 N CA 1.723 54.891 53.050 0.196 0.000 0.849 343 N CB -0.293 38.289 38.487 0.158 0.000 1.012 343 N HN 0.286 nan 8.380 nan 0.000 0.423 344 V N 2.080 122.187 119.914 0.321 0.000 2.343 344 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 344 V C 1.691 178.103 176.094 0.531 0.000 1.051 344 V CA 1.619 64.195 62.300 0.460 0.000 1.036 344 V CB -0.459 31.714 31.823 0.582 0.000 0.654 344 V HN 0.188 nan 8.190 nan 0.000 0.451 345 D N -0.254 120.405 120.400 0.431 0.000 2.144 345 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 345 D C 1.966 178.489 176.300 0.372 0.000 0.978 345 D CA 1.044 55.303 54.000 0.430 0.000 0.833 345 D CB -0.220 40.745 40.800 0.276 0.000 0.961 345 D HN 0.352 nan 8.370 nan 0.000 0.470 346 L N 0.191 121.596 121.223 0.303 0.000 2.017 346 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 346 L C 2.110 179.159 176.870 0.299 0.000 1.073 346 L CA 1.393 56.388 54.840 0.258 0.000 0.745 346 L CB -0.778 41.411 42.059 0.216 0.000 0.894 346 L HN -0.080 nan 8.230 nan 0.000 0.432 347 F N -0.611 119.430 119.950 0.152 0.000 2.095 347 F HA -0.299 4.228 4.527 -0.001 0.000 0.298 347 F C 2.338 178.192 175.800 0.090 0.000 1.104 347 F CA 1.928 59.973 58.000 0.075 0.000 1.232 347 F CB -1.012 38.022 39.000 0.056 0.000 0.987 347 F HN 0.368 nan 8.300 nan 0.000 0.475 348 W N 1.601 122.849 121.300 -0.087 0.000 2.305 348 W HA -0.308 4.352 4.660 -0.001 0.000 0.308 348 W C 1.169 177.590 176.519 -0.163 0.000 1.226 348 W CA 2.292 59.466 57.345 -0.286 0.000 1.253 348 W CB -0.854 28.448 29.460 -0.264 0.000 1.146 348 W HN 0.150 nan 8.180 nan 0.000 0.507 349 N N -0.836 117.958 118.700 0.156 0.000 2.314 349 N HA 0.000 4.740 4.740 -0.001 0.000 0.200 349 N C -0.643 174.896 175.510 0.048 0.000 1.135 349 N CA 0.321 53.438 53.050 0.110 0.000 0.835 349 N CB 0.273 38.877 38.487 0.194 0.000 0.989 349 N HN -0.221 nan 8.380 nan 0.000 0.478 350 T N 2.017 116.582 114.554 0.019 0.000 2.772 350 T HA 0.333 4.683 4.350 -0.001 0.000 0.288 350 T C -2.483 172.293 174.700 0.126 0.000 0.994 350 T CA -1.541 60.618 62.100 0.097 0.000 0.951 350 T CB 1.805 70.791 68.868 0.197 0.000 0.933 350 T HN -0.093 nan 8.240 nan 0.000 0.447 351 P HA 0.218 nan 4.420 nan 0.000 0.274 351 P C 0.132 177.416 177.300 -0.027 0.000 1.237 351 P CA -0.760 62.343 63.100 0.006 0.000 0.793 351 P CB 0.278 31.955 31.700 -0.039 0.000 0.977 352 V N -0.196 119.485 119.914 -0.390 0.000 2.901 352 V HA 0.110 4.230 4.120 -0.001 0.000 0.307 352 V C 0.575 176.532 176.094 -0.228 0.000 1.084 352 V CA -0.256 61.662 62.300 -0.636 0.000 1.184 352 V CB -0.192 31.216 31.823 -0.692 0.000 0.941 352 V HN 0.431 nan 8.190 nan 0.000 0.493 353 R N 2.326 122.742 120.500 -0.139 0.000 2.490 353 R HA 0.535 4.875 4.340 -0.001 0.000 0.278 353 R C 0.378 176.659 176.300 -0.032 0.000 1.069 353 R CA 0.255 56.341 56.100 -0.023 0.000 1.080 353 R CB 1.066 31.401 30.300 0.058 0.000 1.030 353 R HN 1.142 nan 8.270 nan 0.000 0.491 354 T N -0.205 114.347 114.554 -0.004 0.000 2.919 354 T HA 0.800 5.150 4.350 -0.001 0.000 0.282 354 T C 0.362 175.081 174.700 0.032 0.000 1.020 354 T CA -0.129 61.972 62.100 0.002 0.000 0.994 354 T CB 1.670 70.533 68.868 -0.007 0.000 1.180 354 T HN 0.878 nan 8.240 nan 0.000 0.566 355 G N 0.861 109.682 108.800 0.034 0.000 2.712 355 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.683 355 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.683 355 G C 0.029 174.970 174.900 0.069 0.000 1.320 355 G CA -0.238 44.890 45.100 0.047 0.000 0.847 355 G HN 0.782 nan 8.290 nan 0.000 0.553 356 N N -0.312 118.430 118.700 0.070 0.000 2.521 356 N HA 0.012 4.752 4.740 -0.001 0.000 0.188 356 N C 1.906 177.493 175.510 0.128 0.000 1.146 356 N CA 0.586 53.686 53.050 0.084 0.000 0.893 356 N CB 0.132 38.654 38.487 0.059 0.000 0.975 356 N HN 0.454 nan 8.380 nan 0.000 0.451 357 R N 0.464 121.052 120.500 0.146 0.000 2.427 357 R HA 0.179 4.518 4.340 -0.001 0.000 0.262 357 R C 1.731 178.216 176.300 0.309 0.000 0.943 357 R CA -0.064 56.176 56.100 0.234 0.000 1.081 357 R CB 0.174 30.567 30.300 0.155 0.000 1.166 357 R HN 0.310 nan 8.270 nan 0.000 0.534 358 R N -0.861 119.771 120.500 0.219 0.000 2.148 358 R HA -0.154 4.186 4.340 -0.001 0.000 0.223 358 R C 1.547 177.950 176.300 0.171 0.000 1.088 358 R CA 1.271 57.474 56.100 0.171 0.000 0.985 358 R CB -0.684 29.671 30.300 0.092 0.000 0.880 358 R HN 0.321 nan 8.270 nan 0.000 0.451 359 Y N 0.988 121.360 120.300 0.120 0.000 2.081 359 Y HA -0.355 4.195 4.550 -0.001 0.000 0.280 359 Y C 2.132 178.100 175.900 0.114 0.000 1.163 359 Y CA 1.828 59.986 58.100 0.097 0.000 1.135 359 Y CB -0.745 37.781 38.460 0.110 0.000 0.970 359 Y HN 0.095 nan 8.280 nan 0.000 0.498 360 Y N 1.709 121.753 120.300 -0.427 0.000 2.200 360 Y HA -0.183 4.367 4.550 -0.001 0.000 0.290 360 Y C 2.244 177.941 175.900 -0.339 0.000 1.137 360 Y CA 1.938 59.661 58.100 -0.628 0.000 1.163 360 Y CB -0.673 37.377 38.460 -0.684 0.000 0.988 360 Y HN 0.322 nan 8.280 nan 0.000 0.518 361 D N -0.248 120.082 120.400 -0.117 0.000 2.123 361 D HA -0.209 4.430 4.640 -0.001 0.000 0.196 361 D C 1.448 177.729 176.300 -0.032 0.000 0.992 361 D CA 1.565 55.557 54.000 -0.014 0.000 0.833 361 D CB -0.214 40.687 40.800 0.168 0.000 0.954 361 D HN 0.412 nan 8.370 nan 0.000 0.455 362 N N 0.415 119.072 118.700 -0.071 0.000 2.270 362 N HA -0.070 4.670 4.740 -0.001 0.000 0.181 362 N C 1.974 177.401 175.510 -0.139 0.000 1.016 362 N CA 0.335 53.340 53.050 -0.076 0.000 0.870 362 N CB -0.596 37.820 38.487 -0.119 0.000 0.979 362 N HN 0.225 nan 8.380 nan 0.000 0.431 363 C N 0.392 119.510 119.300 -0.302 0.000 2.432 363 C HA -0.010 4.450 4.460 -0.001 0.000 0.277 363 C C 2.495 177.203 174.990 -0.471 0.000 1.249 363 C CA 0.216 58.962 59.018 -0.454 0.000 1.725 363 C CB -1.042 26.416 27.740 -0.469 0.000 2.028 363 C HN 0.324 nan 8.230 nan 0.000 0.477 364 L N -0.395 120.618 121.223 -0.350 0.000 2.131 364 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 364 L C 2.106 178.963 176.870 -0.021 0.000 1.092 364 L CA 1.623 56.354 54.840 -0.182 0.000 0.759 364 L CB -1.522 40.378 42.059 -0.265 0.000 0.903 364 L HN 0.459 nan 8.230 nan 0.000 0.435 365 Y N -0.810 119.445 120.300 -0.076 0.000 2.163 365 Y HA -0.279 4.271 4.550 -0.001 0.000 0.288 365 Y C 2.501 178.515 175.900 0.190 0.000 1.136 365 Y CA 1.260 59.442 58.100 0.137 0.000 1.147 365 Y CB 0.070 38.623 38.460 0.155 0.000 0.987 365 Y HN 0.142 nan 8.280 nan 0.000 0.509 366 L N -0.548 120.851 121.223 0.294 0.000 2.017 366 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 366 L C 1.976 178.953 176.870 0.178 0.000 1.073 366 L CA 1.693 56.657 54.840 0.207 0.000 0.745 366 L CB -1.226 40.865 42.059 0.053 0.000 0.894 366 L HN 0.185 nan 8.230 nan 0.000 0.432 367 F N 0.331 120.334 119.950 0.088 0.000 2.120 367 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 367 F C 2.594 178.500 175.800 0.178 0.000 1.095 367 F CA 1.199 59.261 58.000 0.105 0.000 1.249 367 F CB -1.622 37.434 39.000 0.094 0.000 0.995 367 F HN 0.231 nan 8.300 nan 0.000 0.480 368 A N -0.459 122.512 122.820 0.252 0.000 1.902 368 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 368 A C 2.305 180.077 177.584 0.313 0.000 1.181 368 A CA 1.600 53.678 52.037 0.070 0.000 0.623 368 A CB -0.629 18.084 19.000 -0.479 0.000 0.818 368 A HN 0.207 nan 8.150 nan 0.000 0.443 369 M N -0.430 119.472 119.600 0.504 0.000 2.108 369 M HA -0.111 4.369 4.480 -0.001 0.000 0.261 369 M C 2.187 178.752 176.300 0.443 0.000 1.066 369 M CA 1.395 57.037 55.300 0.570 0.000 1.107 369 M CB -1.266 31.598 32.600 0.439 0.000 1.356 369 M HN 0.429 nan 8.290 nan 0.000 0.406 370 L N -0.717 120.715 121.223 0.348 0.000 2.005 370 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 370 L C 2.679 179.748 176.870 0.332 0.000 1.072 370 L CA 1.308 56.325 54.840 0.295 0.000 0.744 370 L CB -0.913 41.268 42.059 0.202 0.000 0.895 370 L HN 0.260 nan 8.230 nan 0.000 0.433 371 A N -0.067 122.980 122.820 0.377 0.000 1.898 371 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 371 A C 2.160 179.804 177.584 0.100 0.000 1.181 371 A CA 1.292 53.493 52.037 0.274 0.000 0.620 371 A CB -0.641 18.475 19.000 0.194 0.000 0.819 371 A HN 0.377 nan 8.150 nan 0.000 0.442 372 L N 0.476 121.702 121.223 0.005 0.000 2.478 372 L HA -0.052 4.288 4.340 -0.001 0.000 0.223 372 L C 2.182 178.940 176.870 -0.186 0.000 1.140 372 L CA 1.108 55.759 54.840 -0.314 0.000 0.842 372 L CB -0.060 41.478 42.059 -0.867 0.000 0.953 372 L HN 0.548 nan 8.230 nan 0.000 0.452 373 S N -1.441 114.378 115.700 0.198 0.000 2.540 373 S HA 0.260 4.730 4.470 -0.001 0.000 0.218 373 S C 1.343 176.078 174.600 0.224 0.000 0.977 373 S CA 0.226 58.639 58.200 0.355 0.000 0.918 373 S CB 0.650 64.128 63.200 0.463 0.000 0.806 373 S HN 0.421 nan 8.310 nan 0.000 0.496 374 G N 1.918 110.828 108.800 0.183 0.000 2.160 374 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 374 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 374 G C 0.279 175.254 174.900 0.126 0.000 1.022 374 G CA 0.179 45.394 45.100 0.193 0.000 0.741 374 G HN 0.519 nan 8.290 nan 0.000 0.508 375 N N -0.584 118.201 118.700 0.141 0.000 2.200 375 N HA 0.184 4.924 4.740 -0.001 0.000 0.224 375 N C -0.224 175.377 175.510 0.153 0.000 1.179 375 N CA -0.222 52.886 53.050 0.096 0.000 0.877 375 N CB 0.394 38.957 38.487 0.127 0.000 1.072 375 N HN 0.491 nan 8.380 nan 0.000 0.519 376 F N 2.223 122.191 119.950 0.031 0.000 2.291 376 F HA 0.326 4.852 4.527 -0.001 0.000 0.368 376 F C -0.094 175.762 175.800 0.093 0.000 1.085 376 F CA -0.739 57.355 58.000 0.156 0.000 1.165 376 F CB 0.329 39.450 39.000 0.202 0.000 1.429 376 F HN -0.394 nan 8.300 nan 0.000 0.503 377 K N 5.349 125.802 120.400 0.088 0.000 2.166 377 K HA 0.534 4.854 4.320 -0.001 0.000 0.245 377 K C -0.576 175.434 176.600 -0.983 0.000 0.967 377 K CA -1.006 54.772 56.287 -0.849 0.000 0.863 377 K CB 2.689 34.321 32.500 -1.446 0.000 1.107 377 K HN 0.490 nan 8.250 nan 0.000 0.436 378 I N 1.454 121.277 120.570 -1.245 0.000 2.371 378 I HA 0.123 4.293 4.170 -0.001 0.000 0.290 378 I C -0.726 174.500 176.117 -1.485 0.000 1.028 378 I CA -0.328 60.111 61.300 -1.434 0.000 1.345 378 I CB 0.418 37.681 38.000 -1.229 0.000 1.407 378 I HN 0.338 nan 8.210 nan 0.000 0.501 379 W N 6.512 127.096 121.300 -1.193 0.000 2.291 379 W HA 0.468 5.128 4.660 -0.001 0.000 0.312 379 W C -0.499 175.857 176.519 -0.272 0.000 1.061 379 W CA -0.409 56.574 57.345 -0.602 0.000 1.296 379 W CB 0.597 29.665 29.460 -0.653 0.000 1.223 379 W HN 0.191 nan 8.180 nan 0.000 0.421 380 F N 4.211 124.176 119.950 0.025 0.000 2.377 380 F HA 0.468 4.994 4.527 -0.001 0.000 0.328 380 F C -1.225 174.329 175.800 -0.410 0.000 1.094 380 F CA -2.209 55.729 58.000 -0.103 0.000 1.093 380 F CB 0.144 39.092 39.000 -0.086 0.000 1.214 380 F HN 0.085 nan 8.300 nan 0.000 0.518 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.732 63.100 -0.613 0.000 0.800 381 P CB 0.000 31.349 31.700 -0.586 0.000 0.726