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 1fwx_1_D DATA FIRST_RESID 10 DATA SEQUENCE GSVAPGQLDD YYGFWSSGQS GEMRILGIPS MRELMRVPVF NRCSATGWGQ DATA SEQUENCE TNESVRIHER TMSHDNGDLH HVHMSFTEGK YDGRFLFMND KANTRVARVR DATA SEQUENCE CDVMKCDAIL EIPNAKGIHG LRPQKWPRSN YVFCNGEDET PLVNDGTNME DATA SEQUENCE DVAYVNVFTA VDADKWEVAW QVLVSGNLDN CDADYEGKWA FSTSYNSEKG DATA SEQUENCE MTLPEMTAAE MDHIVVFNIA EIEKAIAAGD YQELNGVXXK VVDGRKESLF DATA SEQUENCE TRYIPIANNP HGCNMAPDKK HLCVAGKLSP TVTVLDVTRF DAVFYENAXP DATA SEQUENCE RSAVVAEPEL GLGPLHTAFD GRGNAYTSLF LDSQVVKWNI EDAIRAYAGE DATA SEQUENCE KVDPIKDKLD VHYQPGHLKT VMGETLDATN DWLVCLSKFS KDRFLNVGPL DATA SEQUENCE KPENDQLIDI SGDKMVLVHD GPTFAEPHDA IAVHPSILSD IKSVWDRNDP DATA SEQUENCE MWAETRAQAE ADGVDIDNEE VIRDGNKVRV YMSSVAPSFS IESFTVKEGD DATA SEQUENCE EVTVIVTNLD EIDDLTHGFT MGNYGVAMEI GPQMTSSVTF VAANPGVYWY DATA SEQUENCE YCQWFCHALH MEMRGRMLVE PXXXXXXXXX XXXXXXXXXX WTXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ASXXXXXXXX XXXXXXXXXX XXXXXXXXXX NXXXXXXXXX DXXXXXXXXX DATA SEQUENCE ERTKKFLAAN GKRI 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 10 G C 0.000 174.800 174.900 -0.166 0.000 0.946 10 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 11 S N 0.436 116.097 115.700 -0.065 0.000 2.549 11 S HA 0.407 4.875 4.470 -0.003 0.000 0.286 11 S C 0.212 174.769 174.600 -0.072 0.000 1.314 11 S CA 0.138 58.296 58.200 -0.071 0.000 1.062 11 S CB 1.858 65.046 63.200 -0.021 0.000 0.865 11 S HN 0.265 nan 8.310 nan 0.000 0.498 12 V N 3.396 123.252 119.914 -0.098 0.000 2.325 12 V HA 0.491 4.609 4.120 -0.003 0.000 0.280 12 V C 0.521 176.569 176.094 -0.076 0.000 1.016 12 V CA -0.862 61.382 62.300 -0.093 0.000 0.818 12 V CB 0.736 32.480 31.823 -0.130 0.000 1.019 12 V HN 1.022 nan 8.190 nan 0.000 0.434 13 A N 7.259 130.046 122.820 -0.055 0.000 2.448 13 A HA 0.567 4.886 4.320 -0.003 0.000 0.239 13 A C -2.300 175.252 177.584 -0.053 0.000 1.080 13 A CA -0.918 51.091 52.037 -0.047 0.000 0.779 13 A CB -0.263 18.718 19.000 -0.033 0.000 1.026 13 A HN 0.640 nan 8.150 nan 0.000 0.499 14 P HA 0.259 nan 4.420 nan 0.000 0.265 14 P C 1.040 178.311 177.300 -0.048 0.000 1.193 14 P CA 1.901 64.971 63.100 -0.050 0.000 0.765 14 P CB 0.615 32.289 31.700 -0.042 0.000 0.823 15 G N 1.601 110.369 108.800 -0.053 0.000 2.284 15 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.247 15 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.247 15 G C 0.271 175.137 174.900 -0.056 0.000 1.012 15 G CA 0.011 45.082 45.100 -0.049 0.000 0.618 15 G HN 0.655 nan 8.290 nan 0.000 0.521 16 Q N 0.580 120.343 119.800 -0.061 0.000 2.259 16 Q HA 0.690 5.028 4.340 -0.003 0.000 0.249 16 Q C 0.317 176.262 176.000 -0.093 0.000 0.914 16 Q CA -0.646 55.115 55.803 -0.069 0.000 0.904 16 Q CB 0.583 29.284 28.738 -0.062 0.000 1.213 16 Q HN 0.450 nan 8.270 nan 0.000 0.428 17 L N 2.115 123.274 121.223 -0.107 0.000 2.375 17 L HA 0.409 4.747 4.340 -0.003 0.000 0.268 17 L C 0.164 176.929 176.870 -0.175 0.000 1.058 17 L CA -0.968 53.785 54.840 -0.145 0.000 0.803 17 L CB 1.129 43.098 42.059 -0.150 0.000 1.212 17 L HN 0.660 nan 8.230 nan 0.000 0.451 18 D N 0.513 120.778 120.400 -0.225 0.000 2.362 18 D HA -0.021 4.617 4.640 -0.003 0.000 0.242 18 D C -0.002 176.126 176.300 -0.285 0.000 1.132 18 D CA -0.132 53.720 54.000 -0.245 0.000 0.907 18 D CB 1.526 42.155 40.800 -0.285 0.000 1.195 18 D HN 0.512 nan 8.370 nan 0.000 0.429 19 D N 0.087 120.322 120.400 -0.276 0.000 2.194 19 D HA -0.039 4.599 4.640 -0.003 0.000 0.204 19 D C -0.049 175.808 176.300 -0.738 0.000 0.964 19 D CA 1.268 54.977 54.000 -0.484 0.000 0.846 19 D CB 0.254 40.804 40.800 -0.417 0.000 0.962 19 D HN 0.406 nan 8.370 nan 0.000 0.490 20 Y N -1.866 118.324 120.300 -0.184 0.000 2.609 20 Y HA 0.376 4.924 4.550 -0.003 0.000 0.342 20 Y C -0.774 174.995 175.900 -0.219 0.000 1.058 20 Y CA -1.276 56.741 58.100 -0.138 0.000 1.055 20 Y CB 0.976 39.431 38.460 -0.008 0.000 1.292 20 Y HN -0.283 nan 8.280 nan 0.000 0.476 21 Y N 0.475 120.773 120.300 -0.003 0.000 2.313 21 Y HA 0.559 5.107 4.550 -0.003 0.000 0.332 21 Y C 0.631 176.291 175.900 -0.400 0.000 1.071 21 Y CA -0.545 57.384 58.100 -0.284 0.000 1.169 21 Y CB 1.435 39.668 38.460 -0.378 0.000 1.192 21 Y HN 0.678 nan 8.280 nan 0.000 0.487 22 G N 3.433 112.059 108.800 -0.291 0.000 2.417 22 G HA2 0.551 4.509 3.960 -0.003 0.000 0.320 22 G HA3 0.551 4.509 3.960 -0.003 0.000 0.320 22 G C -1.651 173.127 174.900 -0.204 0.000 1.204 22 G CA -0.455 44.622 45.100 -0.039 0.000 0.923 22 G HN 0.391 nan 8.290 nan 0.000 0.466 23 F N 1.955 122.088 119.950 0.303 0.000 2.347 23 F HA 0.405 4.930 4.527 -0.003 0.000 0.366 23 F C 0.122 176.050 175.800 0.212 0.000 1.107 23 F CA -1.258 56.857 58.000 0.193 0.000 1.058 23 F CB 1.192 40.190 39.000 -0.003 0.000 1.236 23 F HN 0.348 nan 8.300 nan 0.000 0.456 24 W N 2.828 124.180 121.300 0.087 0.000 2.438 24 W HA 0.401 5.060 4.660 -0.003 0.000 0.324 24 W C 0.346 176.898 176.519 0.054 0.000 1.119 24 W CA -0.711 56.661 57.345 0.046 0.000 1.221 24 W CB 2.334 31.806 29.460 0.020 0.000 1.253 24 W HN 0.478 nan 8.180 nan 0.000 0.555 25 S N 0.470 116.244 115.700 0.123 0.000 2.681 25 S HA 0.346 4.815 4.470 -0.003 0.000 0.270 25 S C 0.468 175.185 174.600 0.194 0.000 1.209 25 S CA -0.187 58.089 58.200 0.126 0.000 0.988 25 S CB 1.650 64.881 63.200 0.051 0.000 1.006 25 S HN 0.434 nan 8.310 nan 0.000 0.558 26 S N -1.420 114.393 115.700 0.187 0.000 2.960 26 S HA 0.527 4.995 4.470 -0.003 0.000 0.256 26 S C 1.179 175.857 174.600 0.131 0.000 1.017 26 S CA 0.135 58.436 58.200 0.169 0.000 1.144 26 S CB -0.734 62.581 63.200 0.192 0.000 1.109 26 S HN 1.993 nan 8.310 nan 0.000 0.638 27 G N 3.725 112.637 108.800 0.187 0.000 2.611 27 G HA2 -0.454 3.504 3.960 -0.003 0.000 0.301 27 G HA3 -0.454 3.504 3.960 -0.003 0.000 0.301 27 G C 0.943 175.963 174.900 0.199 0.000 1.233 27 G CA 0.746 45.972 45.100 0.209 0.000 0.993 27 G HN 0.791 nan 8.290 nan 0.000 0.553 28 Q N 0.366 120.245 119.800 0.131 0.000 2.508 28 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 28 Q C 2.329 178.426 176.000 0.161 0.000 0.979 28 Q CA 2.154 58.037 55.803 0.134 0.000 0.911 28 Q CB -0.386 28.401 28.738 0.081 0.000 0.969 28 Q HN 0.491 nan 8.270 nan 0.000 0.504 29 S N 0.408 116.210 115.700 0.170 0.000 2.453 29 S HA 0.115 4.583 4.470 -0.003 0.000 0.231 29 S C 1.377 176.127 174.600 0.250 0.000 1.005 29 S CA 0.895 59.237 58.200 0.237 0.000 0.949 29 S CB -0.302 63.060 63.200 0.271 0.000 0.774 29 S HN 0.797 nan 8.310 nan 0.000 0.510 30 G N 2.130 111.093 108.800 0.272 0.000 2.166 30 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.260 30 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.260 30 G C -0.114 174.958 174.900 0.288 0.000 0.986 30 G CA 0.831 46.151 45.100 0.367 0.000 0.683 30 G HN 0.669 nan 8.290 nan 0.000 0.527 31 E N -1.249 119.068 120.200 0.195 0.000 2.299 31 E HA 0.774 5.122 4.350 -0.003 0.000 0.260 31 E C -0.025 176.629 176.600 0.090 0.000 0.944 31 E CA -1.475 54.980 56.400 0.090 0.000 0.815 31 E CB 1.364 31.115 29.700 0.086 0.000 1.252 31 E HN 0.252 nan 8.360 nan 0.000 0.418 32 M N 1.254 120.871 119.600 0.030 0.000 2.336 32 M HA 0.432 4.910 4.480 -0.003 0.000 0.342 32 M C -1.150 175.211 176.300 0.102 0.000 1.128 32 M CA -0.555 54.789 55.300 0.073 0.000 1.016 32 M CB 1.433 34.041 32.600 0.013 0.000 1.665 32 M HN 0.555 nan 8.290 nan 0.000 0.445 33 R N 4.205 124.810 120.500 0.175 0.000 2.711 33 R HA 0.686 5.025 4.340 -0.003 0.000 0.284 33 R C -1.213 175.190 176.300 0.171 0.000 0.968 33 R CA -0.681 55.504 56.100 0.141 0.000 0.924 33 R CB 2.086 32.456 30.300 0.117 0.000 1.162 33 R HN 0.705 nan 8.270 nan 0.000 0.465 34 I N 3.895 124.511 120.570 0.076 0.000 2.355 34 I HA 0.295 4.463 4.170 -0.003 0.000 0.288 34 I C -0.600 175.448 176.117 -0.116 0.000 0.999 34 I CA -0.671 60.640 61.300 0.019 0.000 1.163 34 I CB 1.106 39.146 38.000 0.065 0.000 1.316 34 I HN 0.225 nan 8.210 nan 0.000 0.454 35 L N 4.713 125.814 121.223 -0.204 0.000 2.322 35 L HA 0.645 4.983 4.340 -0.003 0.000 0.269 35 L C 0.457 177.147 176.870 -0.299 0.000 1.012 35 L CA -0.472 54.160 54.840 -0.347 0.000 0.815 35 L CB 1.823 43.450 42.059 -0.719 0.000 1.295 35 L HN 0.578 nan 8.230 nan 0.000 0.438 36 G N 2.235 110.848 108.800 -0.312 0.000 2.335 36 G HA2 0.575 4.533 3.960 -0.003 0.000 0.316 36 G HA3 0.575 4.533 3.960 -0.003 0.000 0.316 36 G C -0.528 174.208 174.900 -0.274 0.000 1.129 36 G CA -0.270 44.655 45.100 -0.291 0.000 0.899 36 G HN 0.255 nan 8.290 nan 0.000 0.448 37 I N 4.171 124.621 120.570 -0.200 0.000 2.412 37 I HA 0.331 4.499 4.170 -0.003 0.000 0.296 37 I C -1.685 174.322 176.117 -0.183 0.000 0.987 37 I CA -3.015 58.175 61.300 -0.182 0.000 1.180 37 I CB 2.289 40.279 38.000 -0.016 0.000 1.340 37 I HN 0.318 nan 8.210 nan 0.000 0.455 38 P HA 0.042 nan 4.420 nan 0.000 0.261 38 P C 0.963 177.941 177.300 -0.536 0.000 1.352 38 P CA 0.222 62.936 63.100 -0.644 0.000 0.891 38 P CB 0.304 31.262 31.700 -1.236 0.000 1.383 39 S N -0.380 115.081 115.700 -0.398 0.000 2.423 39 S HA -0.094 4.374 4.470 -0.003 0.000 0.231 39 S C 1.384 175.698 174.600 -0.476 0.000 1.014 39 S CA 0.663 58.629 58.200 -0.389 0.000 0.965 39 S CB -0.952 62.082 63.200 -0.277 0.000 0.785 39 S HN -0.035 nan 8.310 nan 0.000 0.495 40 M N -0.857 118.484 119.600 -0.432 0.000 2.939 40 M HA -0.142 4.336 4.480 -0.003 0.000 0.202 40 M C -0.200 175.877 176.300 -0.371 0.000 0.592 40 M CA 0.821 55.865 55.300 -0.428 0.000 0.749 40 M CB -2.558 29.788 32.600 -0.424 0.000 2.692 40 M HN 0.513 nan 8.290 nan 0.000 0.382 41 R N 1.287 121.597 120.500 -0.316 0.000 2.441 41 R HA 0.377 4.715 4.340 -0.003 0.000 0.284 41 R C 0.726 176.867 176.300 -0.266 0.000 1.070 41 R CA -0.398 55.554 56.100 -0.247 0.000 1.047 41 R CB 0.897 31.078 30.300 -0.198 0.000 1.016 41 R HN 0.240 nan 8.270 nan 0.000 0.477 42 E N 3.711 123.776 120.200 -0.226 0.000 2.129 42 E HA 0.010 4.358 4.350 -0.003 0.000 0.283 42 E C 0.449 176.964 176.600 -0.141 0.000 1.080 42 E CA -0.153 56.124 56.400 -0.205 0.000 0.867 42 E CB 0.557 30.157 29.700 -0.168 0.000 1.056 42 E HN 0.549 nan 8.360 nan 0.000 0.404 43 L N 3.904 125.046 121.223 -0.134 0.000 2.162 43 L HA 0.118 4.456 4.340 -0.003 0.000 0.205 43 L C 0.804 177.653 176.870 -0.035 0.000 1.086 43 L CA 0.508 55.295 54.840 -0.088 0.000 0.778 43 L CB -0.055 41.945 42.059 -0.097 0.000 0.928 43 L HN 0.571 nan 8.230 nan 0.000 0.446 44 M N -1.127 118.461 119.600 -0.020 0.000 2.603 44 M HA 0.408 4.886 4.480 -0.003 0.000 0.275 44 M C -1.785 174.529 176.300 0.024 0.000 1.226 44 M CA -0.463 54.849 55.300 0.019 0.000 0.870 44 M CB 2.041 34.668 32.600 0.045 0.000 1.716 44 M HN -0.168 nan 8.290 nan 0.000 0.482 45 R N 1.605 122.127 120.500 0.036 0.000 2.480 45 R HA 0.802 5.140 4.340 -0.003 0.000 0.306 45 R C -1.540 174.768 176.300 0.013 0.000 0.958 45 R CA -0.992 55.127 56.100 0.032 0.000 0.861 45 R CB 2.048 32.369 30.300 0.035 0.000 1.171 45 R HN 0.522 nan 8.270 nan 0.000 0.445 46 V N 4.866 124.765 119.914 -0.025 0.000 2.334 46 V HA 0.300 4.418 4.120 -0.003 0.000 0.281 46 V C -1.940 174.021 176.094 -0.221 0.000 1.016 46 V CA -2.061 60.167 62.300 -0.120 0.000 0.832 46 V CB 1.443 33.189 31.823 -0.129 0.000 0.999 46 V HN 0.670 nan 8.190 nan 0.000 0.439 47 P HA 0.240 nan 4.420 nan 0.000 0.271 47 P C -0.061 176.727 177.300 -0.853 0.000 1.216 47 P CA 0.276 63.111 63.100 -0.443 0.000 0.771 47 P CB 2.380 33.863 31.700 -0.360 0.000 0.864 48 V N 2.296 121.942 119.914 -0.447 0.000 3.914 48 V HA 0.112 4.230 4.120 -0.003 0.000 0.187 48 V C 1.395 177.468 176.094 -0.036 0.000 1.258 48 V CA 0.750 62.770 62.300 -0.466 0.000 1.298 48 V CB -0.784 30.627 31.823 -0.685 0.000 1.453 48 V HN 0.257 nan 8.190 nan 0.000 0.553 49 F N 2.137 122.280 119.950 0.322 0.000 2.721 49 F HA 0.314 4.839 4.527 -0.003 0.000 0.301 49 F C 0.970 176.985 175.800 0.359 0.000 1.096 49 F CA -0.847 57.387 58.000 0.389 0.000 1.308 49 F CB -0.680 38.477 39.000 0.262 0.000 1.086 49 F HN 0.377 nan 8.300 nan 0.000 0.587 50 N N -0.113 118.854 118.700 0.447 0.000 2.482 50 N HA 0.408 5.146 4.740 -0.003 0.000 0.279 50 N C -0.315 175.438 175.510 0.405 0.000 1.182 50 N CA -1.015 52.250 53.050 0.358 0.000 0.969 50 N CB 0.842 39.489 38.487 0.267 0.000 1.201 50 N HN -0.104 nan 8.380 nan 0.000 0.523 51 R N 0.955 121.636 120.500 0.302 0.000 2.196 51 R HA 0.260 4.598 4.340 -0.003 0.000 0.340 51 R C -1.346 175.109 176.300 0.257 0.000 1.043 51 R CA -0.621 55.646 56.100 0.277 0.000 0.883 51 R CB -0.002 30.404 30.300 0.176 0.000 1.078 51 R HN 0.766 nan 8.270 nan 0.000 0.462 52 C N 4.766 124.258 119.300 0.319 0.000 2.227 52 C HA 0.230 4.688 4.460 -0.003 0.000 0.333 52 C C 1.850 176.966 174.990 0.209 0.000 1.145 52 C CA -0.087 59.082 59.018 0.252 0.000 1.643 52 C CB -0.765 27.147 27.740 0.288 0.000 2.185 52 C HN 1.060 nan 8.230 nan 0.000 0.497 53 S N 4.202 119.991 115.700 0.147 0.000 2.419 53 S HA -0.116 4.352 4.470 -0.003 0.000 0.235 53 S C 1.944 176.613 174.600 0.114 0.000 1.019 53 S CA 1.966 60.235 58.200 0.114 0.000 0.982 53 S CB -0.018 63.227 63.200 0.074 0.000 0.789 53 S HN 1.002 nan 8.310 nan 0.000 0.490 54 A N 0.651 123.542 122.820 0.118 0.000 1.855 54 A HA 0.012 4.330 4.320 -0.003 0.000 0.213 54 A C 2.429 180.196 177.584 0.305 0.000 1.195 54 A CA 1.905 53.999 52.037 0.095 0.000 0.610 54 A CB -1.236 17.785 19.000 0.034 0.000 0.837 54 A HN 0.730 nan 8.150 nan 0.000 0.444 55 T N -4.990 109.793 114.554 0.383 0.000 3.065 55 T HA 0.409 4.758 4.350 -0.003 0.000 0.252 55 T C 1.383 176.289 174.700 0.344 0.000 1.099 55 T CA 1.154 63.529 62.100 0.457 0.000 1.063 55 T CB 0.323 69.426 68.868 0.392 0.000 0.948 55 T HN 1.738 nan 8.240 nan 0.000 0.506 56 G N 0.721 109.700 108.800 0.298 0.000 2.176 56 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.253 56 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.253 56 G C -0.036 175.017 174.900 0.254 0.000 0.979 56 G CA -0.098 45.144 45.100 0.236 0.000 0.641 56 G HN 0.685 nan 8.290 nan 0.000 0.530 57 W N 1.051 122.436 121.300 0.142 0.000 2.322 57 W HA 0.369 5.028 4.660 -0.003 0.000 0.328 57 W C 1.083 177.705 176.519 0.172 0.000 1.395 57 W CA 1.340 58.775 57.345 0.149 0.000 1.267 57 W CB 0.025 29.571 29.460 0.144 0.000 1.259 57 W HN 1.333 nan 8.180 nan 0.000 0.560 58 G N 3.412 112.045 108.800 -0.278 0.000 2.195 58 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.224 58 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.224 58 G C 0.619 175.466 174.900 -0.087 0.000 0.990 58 G CA 0.517 45.519 45.100 -0.163 0.000 0.639 58 G HN 0.595 nan 8.290 nan 0.000 0.514 59 Q N 0.255 120.032 119.800 -0.037 0.000 2.384 59 Q HA 0.204 4.542 4.340 -0.003 0.000 0.264 59 Q C 1.294 177.290 176.000 -0.006 0.000 0.825 59 Q CA 1.138 56.941 55.803 0.000 0.000 0.984 59 Q CB 0.444 29.216 28.738 0.055 0.000 1.183 59 Q HN 0.690 nan 8.270 nan 0.000 0.537 60 T N -1.041 113.507 114.554 -0.011 0.000 2.900 60 T HA 0.162 4.510 4.350 -0.003 0.000 0.307 60 T C 0.530 175.194 174.700 -0.060 0.000 1.065 60 T CA 0.159 62.248 62.100 -0.019 0.000 1.105 60 T CB 0.830 69.701 68.868 0.005 0.000 0.979 60 T HN 0.267 nan 8.240 nan 0.000 0.544 61 N N 0.695 119.361 118.700 -0.057 0.000 2.223 61 N HA -0.115 4.624 4.740 -0.003 0.000 0.185 61 N C 1.686 177.161 175.510 -0.057 0.000 1.016 61 N CA 1.003 54.016 53.050 -0.061 0.000 0.863 61 N CB -0.066 38.380 38.487 -0.067 0.000 0.983 61 N HN 0.682 nan 8.380 nan 0.000 0.429 62 E N 0.287 120.462 120.200 -0.041 0.000 2.072 62 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 62 E C 2.224 178.767 176.600 -0.095 0.000 0.985 62 E CA 1.353 57.743 56.400 -0.017 0.000 0.801 62 E CB -0.175 29.556 29.700 0.051 0.000 0.750 62 E HN 0.372 nan 8.360 nan 0.000 0.452 63 S N -0.073 115.503 115.700 -0.207 0.000 2.371 63 S HA -0.099 4.369 4.470 -0.003 0.000 0.224 63 S C 2.189 176.541 174.600 -0.414 0.000 1.029 63 S CA 0.923 58.759 58.200 -0.606 0.000 0.978 63 S CB -0.613 62.007 63.200 -0.966 0.000 0.833 63 S HN 0.080 nan 8.310 nan 0.000 0.466 64 V N 2.594 122.390 119.914 -0.196 0.000 2.392 64 V HA -0.186 3.932 4.120 -0.003 0.000 0.249 64 V C 2.922 178.996 176.094 -0.034 0.000 1.059 64 V CA 2.245 64.503 62.300 -0.070 0.000 1.051 64 V CB -0.962 30.823 31.823 -0.063 0.000 0.658 64 V HN 0.542 nan 8.190 nan 0.000 0.455 65 R N 0.007 120.472 120.500 -0.058 0.000 2.073 65 R HA -0.143 4.195 4.340 -0.003 0.000 0.234 65 R C 2.256 178.546 176.300 -0.016 0.000 1.134 65 R CA 1.888 57.972 56.100 -0.026 0.000 0.952 65 R CB -0.306 29.980 30.300 -0.023 0.000 0.850 65 R HN 0.480 nan 8.270 nan 0.000 0.433 66 I N -0.052 120.479 120.570 -0.065 0.000 2.226 66 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 66 I C 2.309 178.411 176.117 -0.025 0.000 1.100 66 I CA 1.085 62.355 61.300 -0.049 0.000 1.374 66 I CB -0.518 37.439 38.000 -0.071 0.000 1.057 66 I HN 0.323 nan 8.210 nan 0.000 0.413 67 H N 1.185 120.236 119.070 -0.032 0.000 2.293 67 H HA -0.124 4.430 4.556 -0.003 0.000 0.300 67 H C 1.988 177.348 175.328 0.054 0.000 1.082 67 H CA 1.546 57.614 56.048 0.034 0.000 1.308 67 H CB -0.114 29.631 29.762 -0.029 0.000 1.375 67 H HN 0.448 nan 8.280 nan 0.000 0.495 68 E N 0.497 120.786 120.200 0.150 0.000 2.358 68 E HA -0.083 4.265 4.350 -0.003 0.000 0.195 68 E C 2.218 178.860 176.600 0.070 0.000 1.010 68 E CA -0.192 56.262 56.400 0.089 0.000 0.856 68 E CB 0.131 29.859 29.700 0.045 0.000 0.795 68 E HN 0.290 nan 8.360 nan 0.000 0.504 69 R N 1.087 121.628 120.500 0.068 0.000 2.133 69 R HA -0.194 4.144 4.340 -0.003 0.000 0.245 69 R C 1.961 178.293 176.300 0.053 0.000 1.137 69 R CA 2.254 58.387 56.100 0.055 0.000 0.947 69 R CB -0.308 30.030 30.300 0.064 0.000 0.865 69 R HN 0.237 nan 8.270 nan 0.000 0.437 70 T N -2.705 111.890 114.554 0.069 0.000 3.129 70 T HA 0.314 4.662 4.350 -0.003 0.000 0.267 70 T C 0.619 175.349 174.700 0.051 0.000 1.018 70 T CA -0.424 61.704 62.100 0.048 0.000 0.903 70 T CB 0.114 69.004 68.868 0.037 0.000 1.067 70 T HN 0.022 nan 8.240 nan 0.000 0.549 71 M N 2.929 122.569 119.600 0.068 0.000 2.269 71 M HA 0.136 4.614 4.480 -0.003 0.000 0.350 71 M C 1.740 178.067 176.300 0.044 0.000 1.429 71 M CA -0.125 55.216 55.300 0.069 0.000 1.063 71 M CB 0.957 33.600 32.600 0.072 0.000 1.841 71 M HN 0.477 nan 8.290 nan 0.000 0.455 72 S N 2.302 118.027 115.700 0.041 0.000 2.453 72 S HA 0.006 4.474 4.470 -0.003 0.000 0.231 72 S C 0.352 174.970 174.600 0.031 0.000 1.005 72 S CA 0.605 58.822 58.200 0.027 0.000 0.949 72 S CB 0.061 63.273 63.200 0.020 0.000 0.774 72 S HN 0.812 nan 8.310 nan 0.000 0.510 73 H N -0.068 118.982 119.070 -0.033 0.000 2.871 73 H HA 0.144 4.698 4.556 -0.003 0.000 0.251 73 H C -1.812 173.534 175.328 0.030 0.000 1.311 73 H CA 0.076 56.149 56.048 0.042 0.000 1.525 73 H CB 0.517 30.342 29.762 0.105 0.000 1.844 73 H HN 0.399 nan 8.280 nan 0.000 0.474 74 D N 0.165 120.706 120.400 0.235 0.000 2.599 74 D HA 0.120 4.759 4.640 -0.003 0.000 0.249 74 D C -0.057 176.373 176.300 0.218 0.000 1.313 74 D CA -0.280 53.832 54.000 0.187 0.000 0.815 74 D CB 0.233 41.109 40.800 0.127 0.000 1.077 74 D HN 0.579 nan 8.370 nan 0.000 0.492 75 N N -1.582 117.261 118.700 0.237 0.000 2.591 75 N HA 0.624 5.363 4.740 -0.003 0.000 0.263 75 N C -0.723 174.886 175.510 0.165 0.000 1.308 75 N CA -0.868 52.302 53.050 0.201 0.000 0.837 75 N CB 2.076 40.652 38.487 0.150 0.000 1.548 75 N HN 0.034 nan 8.380 nan 0.000 0.493 76 G N -0.418 108.487 108.800 0.174 0.000 2.649 76 G HA2 0.453 4.411 3.960 -0.003 0.000 0.290 76 G HA3 0.453 4.411 3.960 -0.003 0.000 0.290 76 G C -2.083 172.885 174.900 0.114 0.000 1.426 76 G CA -0.519 44.619 45.100 0.063 0.000 0.794 76 G HN 0.655 nan 8.290 nan 0.000 0.483 77 D N -0.009 120.422 120.400 0.052 0.000 2.346 77 D HA 0.354 4.993 4.640 -0.003 0.000 0.255 77 D C -1.009 175.451 176.300 0.267 0.000 1.276 77 D CA -0.442 53.671 54.000 0.188 0.000 0.941 77 D CB 1.280 42.185 40.800 0.175 0.000 1.199 77 D HN 0.325 nan 8.370 nan 0.000 0.537 78 L N 4.732 126.174 121.223 0.364 0.000 2.259 78 L HA 0.410 4.749 4.340 -0.003 0.000 0.288 78 L C 0.263 177.356 176.870 0.371 0.000 1.051 78 L CA 0.265 55.330 54.840 0.374 0.000 0.824 78 L CB 0.398 42.699 42.059 0.403 0.000 1.206 78 L HN 0.482 nan 8.230 nan 0.000 0.429 79 H N 3.062 122.089 119.070 -0.072 0.000 2.439 79 H HA 0.194 4.748 4.556 -0.003 0.000 0.299 79 H C -0.299 174.748 175.328 -0.469 0.000 1.033 79 H CA 0.262 56.102 56.048 -0.346 0.000 1.348 79 H CB 0.435 29.659 29.762 -0.896 0.000 1.449 79 H HN 0.615 nan 8.280 nan 0.000 0.544 80 H N 0.427 119.607 119.070 0.183 0.000 2.489 80 H HA 0.406 4.960 4.556 -0.003 0.000 0.343 80 H C -1.004 174.340 175.328 0.028 0.000 1.086 80 H CA -0.757 55.323 56.048 0.052 0.000 1.198 80 H CB 2.362 32.223 29.762 0.165 0.000 1.490 80 H HN -0.106 nan 8.280 nan 0.000 0.504 81 V N 4.671 124.517 119.914 -0.112 0.000 2.444 81 V HA 0.274 4.393 4.120 -0.003 0.000 0.294 81 V C -0.425 175.416 176.094 -0.422 0.000 1.022 81 V CA -0.680 61.542 62.300 -0.131 0.000 0.850 81 V CB 1.022 32.803 31.823 -0.069 0.000 0.992 81 V HN 0.847 nan 8.190 nan 0.000 0.426 82 H N 4.017 123.167 119.070 0.134 0.000 2.895 82 H HA 0.536 5.090 4.556 -0.003 0.000 0.373 82 H C -0.600 174.725 175.328 -0.004 0.000 1.174 82 H CA -0.689 55.465 56.048 0.175 0.000 1.144 82 H CB 2.571 32.561 29.762 0.380 0.000 1.793 82 H HN 0.598 nan 8.280 nan 0.000 0.551 83 M N 1.542 121.156 119.600 0.024 0.000 2.409 83 M HA 0.280 4.759 4.480 -0.003 0.000 0.329 83 M C 0.140 176.535 176.300 0.158 0.000 1.180 83 M CA -0.548 54.580 55.300 -0.286 0.000 1.053 83 M CB 0.971 33.072 32.600 -0.832 0.000 1.586 83 M HN 0.678 nan 8.290 nan 0.000 0.461 84 S N 2.265 117.984 115.700 0.032 0.000 2.573 84 S HA 0.338 4.806 4.470 -0.003 0.000 0.277 84 S C -0.670 174.142 174.600 0.354 0.000 1.346 84 S CA -0.334 58.119 58.200 0.421 0.000 1.034 84 S CB 0.146 63.527 63.200 0.302 0.000 0.879 84 S HN 0.481 nan 8.310 nan 0.000 0.528 85 F N 0.044 120.139 119.950 0.242 0.000 2.541 85 F HA 0.646 5.171 4.527 -0.003 0.000 0.331 85 F C 0.697 176.527 175.800 0.050 0.000 1.057 85 F CA -0.742 57.348 58.000 0.151 0.000 0.975 85 F CB 2.379 41.448 39.000 0.115 0.000 1.246 85 F HN 0.570 nan 8.300 nan 0.000 0.484 86 T N 1.179 115.842 114.554 0.182 0.000 3.578 86 T HA 0.226 4.574 4.350 -0.003 0.000 0.329 86 T C -1.069 173.594 174.700 -0.062 0.000 0.913 86 T CA -0.854 61.247 62.100 0.001 0.000 1.029 86 T CB 0.648 69.495 68.868 -0.033 0.000 1.045 86 T HN 0.632 nan 8.240 nan 0.000 0.460 87 E N 1.750 121.778 120.200 -0.287 0.000 2.252 87 E HA -0.251 4.097 4.350 -0.003 0.000 0.218 87 E C 1.044 177.769 176.600 0.208 0.000 1.253 87 E CA 0.841 56.906 56.400 -0.559 0.000 0.705 87 E CB -1.381 27.935 29.700 -0.640 0.000 1.172 87 E HN 1.305 nan 8.360 nan 0.000 0.369 88 G N 0.205 109.300 108.800 0.491 0.000 2.155 88 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.257 88 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.257 88 G C 0.080 175.279 174.900 0.498 0.000 0.983 88 G CA 1.131 46.649 45.100 0.696 0.000 0.676 88 G HN 0.329 nan 8.290 nan 0.000 0.528 89 K N -0.930 119.613 120.400 0.240 0.000 2.469 89 K HA 0.529 4.847 4.320 -0.003 0.000 0.254 89 K C -0.608 175.845 176.600 -0.246 0.000 0.939 89 K CA -1.156 55.099 56.287 -0.053 0.000 0.812 89 K CB 1.478 33.992 32.500 0.024 0.000 1.301 89 K HN 0.021 nan 8.250 nan 0.000 0.433 90 Y N 1.805 121.894 120.300 -0.353 0.000 2.597 90 Y HA -0.076 4.472 4.550 -0.003 0.000 0.336 90 Y C 1.130 176.913 175.900 -0.196 0.000 1.216 90 Y CA 0.056 57.919 58.100 -0.395 0.000 1.463 90 Y CB 0.249 38.542 38.460 -0.278 0.000 1.303 90 Y HN 0.696 nan 8.280 nan 0.000 0.576 91 D N -1.270 119.127 120.400 -0.005 0.000 2.433 91 D HA 0.183 4.821 4.640 -0.003 0.000 0.211 91 D C 1.459 177.692 176.300 -0.113 0.000 1.114 91 D CA 0.295 54.267 54.000 -0.048 0.000 0.837 91 D CB 0.126 40.898 40.800 -0.048 0.000 0.984 91 D HN 0.701 nan 8.370 nan 0.000 0.505 92 G N 0.889 109.596 108.800 -0.154 0.000 2.203 92 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.263 92 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.263 92 G C 1.098 175.795 174.900 -0.338 0.000 1.012 92 G CA 0.727 45.678 45.100 -0.249 0.000 0.749 92 G HN 0.417 nan 8.290 nan 0.000 0.512 93 R N -1.452 118.827 120.500 -0.369 0.000 2.052 93 R HA 0.393 4.731 4.340 -0.003 0.000 0.224 93 R C 0.748 176.536 176.300 -0.853 0.000 1.149 93 R CA 1.002 56.739 56.100 -0.605 0.000 0.962 93 R CB 0.179 30.137 30.300 -0.570 0.000 0.856 93 R HN 0.415 nan 8.270 nan 0.000 0.433 94 F N -0.519 119.189 119.950 -0.403 0.000 2.640 94 F HA 0.491 5.016 4.527 -0.003 0.000 0.324 94 F C -0.610 174.622 175.800 -0.945 0.000 1.077 94 F CA -1.201 56.414 58.000 -0.641 0.000 0.965 94 F CB 1.748 40.352 39.000 -0.661 0.000 1.351 94 F HN -0.233 nan 8.300 nan 0.000 0.487 95 L N 1.708 122.484 121.223 -0.746 0.000 2.385 95 L HA 0.544 4.882 4.340 -0.003 0.000 0.273 95 L C -1.412 175.020 176.870 -0.730 0.000 0.990 95 L CA -0.491 53.892 54.840 -0.761 0.000 0.821 95 L CB 1.893 43.591 42.059 -0.601 0.000 1.279 95 L HN 0.460 nan 8.230 nan 0.000 0.412 96 F N 3.741 123.672 119.950 -0.031 0.000 2.522 96 F HA 0.769 5.295 4.527 -0.003 0.000 0.324 96 F C 0.268 176.150 175.800 0.136 0.000 1.077 96 F CA -0.863 57.166 58.000 0.048 0.000 0.944 96 F CB 2.015 41.134 39.000 0.200 0.000 1.175 96 F HN 0.304 nan 8.300 nan 0.000 0.468 97 M N 0.992 120.825 119.600 0.389 0.000 2.644 97 M HA 0.516 4.994 4.480 -0.003 0.000 0.273 97 M C -2.055 174.491 176.300 0.410 0.000 1.253 97 M CA -0.882 54.623 55.300 0.343 0.000 0.852 97 M CB 2.570 35.309 32.600 0.232 0.000 1.708 97 M HN 0.698 nan 8.290 nan 0.000 0.471 98 N N -0.655 118.256 118.700 0.352 0.000 2.518 98 N HA 0.689 5.428 4.740 -0.003 0.000 0.284 98 N C -1.740 173.894 175.510 0.208 0.000 1.230 98 N CA -0.610 52.599 53.050 0.265 0.000 0.941 98 N CB 1.888 40.476 38.487 0.170 0.000 1.219 98 N HN 0.737 nan 8.380 nan 0.000 0.560 99 D N -1.010 119.353 120.400 -0.061 0.000 2.336 99 D HA 0.146 4.784 4.640 -0.003 0.000 0.248 99 D C -0.203 175.947 176.300 -0.251 0.000 1.326 99 D CA -0.599 53.172 54.000 -0.381 0.000 0.973 99 D CB 1.237 41.365 40.800 -1.119 0.000 1.255 99 D HN 0.669 nan 8.370 nan 0.000 0.558 100 K N 2.513 122.795 120.400 -0.195 0.000 2.296 100 K HA 0.051 4.369 4.320 -0.003 0.000 0.200 100 K C 1.513 178.029 176.600 -0.139 0.000 1.048 100 K CA 0.967 57.150 56.287 -0.174 0.000 0.966 100 K CB 0.194 32.532 32.500 -0.269 0.000 0.754 100 K HN 0.390 nan 8.250 nan 0.000 0.466 101 A N 1.495 124.227 122.820 -0.147 0.000 1.855 101 A HA -0.070 4.249 4.320 -0.003 0.000 0.215 101 A C 1.219 178.682 177.584 -0.201 0.000 1.191 101 A CA 1.315 53.271 52.037 -0.134 0.000 0.613 101 A CB -0.138 18.799 19.000 -0.106 0.000 0.829 101 A HN 0.347 nan 8.150 nan 0.000 0.442 102 N N -0.283 118.240 118.700 -0.295 0.000 2.416 102 N HA 0.132 4.870 4.740 -0.003 0.000 0.267 102 N C -0.942 174.435 175.510 -0.221 0.000 1.294 102 N CA 0.504 53.353 53.050 -0.334 0.000 0.891 102 N CB 0.533 38.620 38.487 -0.666 0.000 1.238 102 N HN 0.242 nan 8.380 nan 0.000 0.508 103 T N 1.277 115.718 114.554 -0.187 0.000 3.177 103 T HA -0.224 4.124 4.350 -0.003 0.000 0.439 103 T C 0.079 174.715 174.700 -0.106 0.000 0.771 103 T CA 0.993 63.013 62.100 -0.133 0.000 2.254 103 T CB -0.936 67.871 68.868 -0.102 0.000 1.667 103 T HN 0.452 nan 8.240 nan 0.000 0.619 104 R N -0.415 120.010 120.500 -0.125 0.000 2.781 104 R HA 0.787 5.125 4.340 -0.003 0.000 0.269 104 R C -0.743 175.606 176.300 0.083 0.000 1.025 104 R CA -1.214 54.878 56.100 -0.014 0.000 0.914 104 R CB 1.887 32.217 30.300 0.049 0.000 1.236 104 R HN 0.281 nan 8.270 nan 0.000 0.465 105 V N -1.843 118.218 119.914 0.245 0.000 2.841 105 V HA 0.974 5.092 4.120 -0.003 0.000 0.310 105 V C -0.902 175.636 176.094 0.739 0.000 1.090 105 V CA -0.866 61.681 62.300 0.411 0.000 0.930 105 V CB 1.729 33.635 31.823 0.138 0.000 1.014 105 V HN 0.913 nan 8.190 nan 0.000 0.425 106 A N 3.958 127.209 122.820 0.718 0.000 2.380 106 A HA 0.951 5.269 4.320 -0.003 0.000 0.315 106 A C -0.449 177.133 177.584 -0.003 0.000 1.101 106 A CA -1.016 51.242 52.037 0.369 0.000 0.771 106 A CB 2.004 20.989 19.000 -0.024 0.000 1.287 106 A HN 1.071 nan 8.150 nan 0.000 0.436 107 R N 1.215 121.405 120.500 -0.518 0.000 2.599 107 R HA 0.667 5.005 4.340 -0.003 0.000 0.295 107 R C -1.982 174.029 176.300 -0.481 0.000 0.963 107 R CA -0.355 55.275 56.100 -0.784 0.000 0.883 107 R CB 1.807 31.164 30.300 -1.572 0.000 1.171 107 R HN 0.493 nan 8.270 nan 0.000 0.450 108 V N 4.990 124.674 119.914 -0.383 0.000 2.444 108 V HA 0.417 4.535 4.120 -0.003 0.000 0.294 108 V C -0.116 175.894 176.094 -0.140 0.000 1.022 108 V CA -0.857 61.285 62.300 -0.264 0.000 0.850 108 V CB 1.719 33.373 31.823 -0.283 0.000 0.992 108 V HN 0.764 nan 8.190 nan 0.000 0.426 109 R N 2.737 123.201 120.500 -0.062 0.000 2.370 109 R HA 0.147 4.485 4.340 -0.003 0.000 0.309 109 R C 0.761 176.934 176.300 -0.211 0.000 1.059 109 R CA -0.310 55.767 56.100 -0.040 0.000 0.981 109 R CB 0.408 30.689 30.300 -0.031 0.000 0.972 109 R HN 0.825 nan 8.270 nan 0.000 0.437 110 C N 1.919 121.030 119.300 -0.314 0.000 2.446 110 C HA -0.092 4.366 4.460 -0.003 0.000 0.279 110 C C 2.165 176.977 174.990 -0.296 0.000 1.366 110 C CA 0.797 59.609 59.018 -0.342 0.000 1.763 110 C CB -0.664 26.828 27.740 -0.412 0.000 1.929 110 C HN 0.889 nan 8.230 nan 0.000 0.509 111 D N 1.481 121.699 120.400 -0.303 0.000 2.219 111 D HA -0.111 4.527 4.640 -0.003 0.000 0.205 111 D C 1.514 177.612 176.300 -0.337 0.000 0.970 111 D CA 2.053 55.879 54.000 -0.291 0.000 0.851 111 D CB -0.416 40.217 40.800 -0.278 0.000 0.943 111 D HN 0.485 nan 8.370 nan 0.000 0.488 112 V N -4.617 115.078 119.914 -0.366 0.000 3.398 112 V HA 0.324 4.442 4.120 -0.003 0.000 0.298 112 V C 0.671 176.604 176.094 -0.269 0.000 1.496 112 V CA -0.454 61.551 62.300 -0.491 0.000 1.044 112 V CB 0.107 31.376 31.823 -0.923 0.000 0.880 112 V HN -0.080 nan 8.190 nan 0.000 0.443 113 M N 0.697 120.178 119.600 -0.197 0.000 2.253 113 M HA -0.122 4.356 4.480 -0.003 0.000 0.195 113 M C -0.484 175.759 176.300 -0.096 0.000 0.512 113 M CA 1.318 56.540 55.300 -0.129 0.000 0.442 113 M CB -1.842 30.719 32.600 -0.065 0.000 1.189 113 M HN 0.592 nan 8.290 nan 0.000 0.923 114 K N -0.206 120.136 120.400 -0.095 0.000 2.468 114 K HA 0.407 4.725 4.320 -0.003 0.000 0.252 114 K C -0.407 176.107 176.600 -0.144 0.000 0.932 114 K CA -0.540 55.699 56.287 -0.081 0.000 0.794 114 K CB 2.683 35.280 32.500 0.161 0.000 1.241 114 K HN 0.438 nan 8.250 nan 0.000 0.428 115 C N 3.793 122.897 119.300 -0.327 0.000 2.633 115 C HA 0.081 4.539 4.460 -0.003 0.000 0.415 115 C C 1.280 176.262 174.990 -0.013 0.000 1.393 115 C CA 0.290 59.148 59.018 -0.267 0.000 1.700 115 C CB -0.870 26.601 27.740 -0.448 0.000 2.541 115 C HN 0.882 nan 8.230 nan 0.000 0.603 116 D N 3.801 124.165 120.400 -0.061 0.000 2.441 116 D HA 0.284 4.923 4.640 -0.003 0.000 0.210 116 D C 0.013 176.281 176.300 -0.054 0.000 1.102 116 D CA 0.522 54.521 54.000 -0.001 0.000 0.840 116 D CB 0.284 41.076 40.800 -0.014 0.000 0.990 116 D HN 0.813 nan 8.370 nan 0.000 0.505 117 A N 0.351 123.080 122.820 -0.153 0.000 2.513 117 A HA 0.618 4.937 4.320 -0.003 0.000 0.296 117 A C -1.449 176.137 177.584 0.003 0.000 1.052 117 A CA -0.711 51.260 52.037 -0.110 0.000 0.714 117 A CB 1.083 19.927 19.000 -0.260 0.000 1.279 117 A HN 0.134 nan 8.150 nan 0.000 0.397 118 I N 2.101 122.816 120.570 0.242 0.000 2.545 118 I HA 0.538 4.706 4.170 -0.003 0.000 0.292 118 I C -1.200 175.163 176.117 0.410 0.000 1.040 118 I CA -0.925 60.608 61.300 0.389 0.000 1.068 118 I CB 2.092 40.257 38.000 0.275 0.000 1.251 118 I HN 0.606 nan 8.210 nan 0.000 0.424 119 L N 6.131 127.579 121.223 0.376 0.000 2.381 119 L HA 0.444 4.782 4.340 -0.003 0.000 0.274 119 L C -0.419 176.477 176.870 0.043 0.000 0.988 119 L CA -0.116 54.769 54.840 0.074 0.000 0.824 119 L CB 1.765 43.623 42.059 -0.334 0.000 1.263 119 L HN 0.581 nan 8.230 nan 0.000 0.410 120 E N 5.327 125.545 120.200 0.030 0.000 2.194 120 E HA 0.316 4.664 4.350 -0.003 0.000 0.284 120 E C -1.004 175.560 176.600 -0.060 0.000 1.035 120 E CA -0.424 55.985 56.400 0.015 0.000 0.836 120 E CB 0.795 30.522 29.700 0.046 0.000 1.070 120 E HN 0.668 nan 8.360 nan 0.000 0.401 121 I N 8.136 128.655 120.570 -0.085 0.000 2.297 121 I HA 0.238 4.406 4.170 -0.003 0.000 0.291 121 I C -1.809 174.249 176.117 -0.098 0.000 1.033 121 I CA -2.049 59.175 61.300 -0.127 0.000 1.253 121 I CB 1.048 38.952 38.000 -0.161 0.000 1.396 121 I HN 0.419 nan 8.210 nan 0.000 0.476 122 P HA 0.217 nan 4.420 nan 0.000 0.276 122 P C -0.178 177.078 177.300 -0.074 0.000 1.261 122 P CA 0.030 63.087 63.100 -0.071 0.000 0.800 122 P CB 1.033 32.696 31.700 -0.062 0.000 1.066 123 N N -2.682 115.982 118.700 -0.059 0.000 1.861 123 N HA -0.230 4.508 4.740 -0.003 0.000 0.216 123 N C 0.646 176.122 175.510 -0.057 0.000 0.784 123 N CA 2.342 55.361 53.050 -0.052 0.000 4.053 123 N CB -2.201 36.260 38.487 -0.044 0.000 0.716 123 N HN 0.709 nan 8.380 nan 0.000 0.274 124 A N 2.101 124.882 122.820 -0.065 0.000 2.313 124 A HA 0.537 4.856 4.320 -0.003 0.000 0.261 124 A C 0.319 177.864 177.584 -0.066 0.000 1.090 124 A CA 0.406 52.408 52.037 -0.059 0.000 0.807 124 A CB 0.589 19.547 19.000 -0.070 0.000 1.055 124 A HN 0.171 nan 8.150 nan 0.000 0.492 125 K N -0.022 120.344 120.400 -0.056 0.000 2.507 125 K HA 0.526 4.844 4.320 -0.003 0.000 0.251 125 K C -0.134 176.438 176.600 -0.048 0.000 0.943 125 K CA 0.244 56.492 56.287 -0.065 0.000 0.794 125 K CB 1.433 33.887 32.500 -0.078 0.000 1.188 125 K HN 1.919 nan 8.250 nan 0.000 0.428 126 G N 3.488 112.251 108.800 -0.061 0.000 2.473 126 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.289 126 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.289 126 G C -0.040 174.846 174.900 -0.023 0.000 1.084 126 G CA -0.486 44.582 45.100 -0.052 0.000 1.215 126 G HN 0.589 nan 8.290 nan 0.000 0.527 127 I N 1.673 122.219 120.570 -0.041 0.000 2.576 127 I HA 0.077 4.245 4.170 -0.003 0.000 0.288 127 I C 1.480 177.624 176.117 0.045 0.000 1.126 127 I CA 0.086 61.384 61.300 -0.003 0.000 1.362 127 I CB 0.203 38.182 38.000 -0.035 0.000 1.419 127 I HN 0.592 nan 8.210 nan 0.000 0.533 128 H N 5.357 124.420 119.070 -0.012 0.000 2.956 128 H HA 0.224 4.778 4.556 -0.003 0.000 0.270 128 H C 1.184 176.654 175.328 0.237 0.000 1.318 128 H CA 0.078 56.133 56.048 0.011 0.000 1.872 128 H CB 0.439 30.249 29.762 0.079 0.000 1.522 128 H HN 0.584 nan 8.280 nan 0.000 0.580 129 G N 1.364 110.172 108.800 0.012 0.000 2.321 129 G HA2 0.283 4.241 3.960 -0.003 0.000 0.237 129 G HA3 0.283 4.241 3.960 -0.003 0.000 0.237 129 G C -0.841 174.090 174.900 0.051 0.000 1.282 129 G CA 0.205 45.235 45.100 -0.117 0.000 0.886 129 G HN 0.436 nan 8.290 nan 0.000 0.528 130 L N 2.342 123.584 121.223 0.031 0.000 2.614 130 L HA 0.671 5.009 4.340 -0.003 0.000 0.264 130 L C -0.719 176.214 176.870 0.106 0.000 0.940 130 L CA -0.818 54.096 54.840 0.123 0.000 0.903 130 L CB 1.377 43.569 42.059 0.221 0.000 1.306 130 L HN 0.666 nan 8.230 nan 0.000 0.410 131 R N 5.023 125.542 120.500 0.033 0.000 2.643 131 R HA 0.568 4.906 4.340 -0.003 0.000 0.269 131 R C -2.935 173.344 176.300 -0.035 0.000 1.037 131 R CA -1.547 54.479 56.100 -0.124 0.000 0.894 131 R CB 2.869 33.031 30.300 -0.230 0.000 1.238 131 R HN 0.373 nan 8.270 nan 0.000 0.459 132 P HA 0.058 nan 4.420 nan 0.000 0.284 132 P C -1.258 175.915 177.300 -0.212 0.000 1.258 132 P CA -0.549 62.493 63.100 -0.097 0.000 0.824 132 P CB 1.049 32.898 31.700 0.248 0.000 1.038 133 Q N 1.564 121.219 119.800 -0.242 0.000 2.361 133 Q HA -0.006 4.332 4.340 -0.003 0.000 0.276 133 Q C 0.515 176.349 176.000 -0.276 0.000 1.022 133 Q CA 0.402 56.144 55.803 -0.101 0.000 0.898 133 Q CB 0.539 29.268 28.738 -0.015 0.000 1.246 133 Q HN 0.332 nan 8.270 nan 0.000 0.410 134 K N 3.128 123.321 120.400 -0.345 0.000 2.276 134 K HA 0.097 4.415 4.320 -0.003 0.000 0.198 134 K C -0.033 176.613 176.600 0.076 0.000 1.052 134 K CA 0.181 56.179 56.287 -0.481 0.000 0.984 134 K CB 0.576 32.633 32.500 -0.738 0.000 0.836 134 K HN 0.572 nan 8.250 nan 0.000 0.490 135 W N 2.215 123.481 121.300 -0.057 0.000 3.022 135 W HA 0.209 4.867 4.660 -0.003 0.000 0.335 135 W C -2.701 173.839 176.519 0.035 0.000 1.133 135 W CA -2.198 55.170 57.345 0.038 0.000 1.219 135 W CB 1.739 31.243 29.460 0.073 0.000 1.409 135 W HN -0.211 nan 8.180 nan 0.000 0.507 136 P HA -0.035 nan 4.420 nan 0.000 0.236 136 P C -0.156 176.892 177.300 -0.419 0.000 1.177 136 P CA 1.025 63.693 63.100 -0.721 0.000 0.773 136 P CB 0.980 32.416 31.700 -0.439 0.000 0.878 137 R N -3.253 117.162 120.500 -0.141 0.000 2.780 137 R HA 0.374 4.712 4.340 -0.003 0.000 0.280 137 R C -1.073 175.236 176.300 0.014 0.000 1.016 137 R CA -0.717 55.361 56.100 -0.036 0.000 0.854 137 R CB -0.374 29.888 30.300 -0.063 0.000 1.293 137 R HN -0.402 nan 8.270 nan 0.000 0.483 138 S N 1.014 116.774 115.700 0.099 0.000 4.120 138 S HA 0.062 4.531 4.470 -0.003 0.000 0.215 138 S C 0.389 174.943 174.600 -0.076 0.000 1.347 138 S CA -0.328 57.906 58.200 0.058 0.000 0.889 138 S CB -0.822 62.544 63.200 0.277 0.000 1.585 138 S HN 0.532 nan 8.310 nan 0.000 0.447 139 N N 0.744 119.326 118.700 -0.197 0.000 2.270 139 N HA -0.014 4.724 4.740 -0.003 0.000 0.181 139 N C -0.494 174.682 175.510 -0.556 0.000 1.016 139 N CA 0.897 53.720 53.050 -0.378 0.000 0.870 139 N CB 0.154 38.331 38.487 -0.516 0.000 0.979 139 N HN 0.418 nan 8.380 nan 0.000 0.431 140 Y N -0.423 119.639 120.300 -0.397 0.000 2.509 140 Y HA 0.523 5.071 4.550 -0.003 0.000 0.341 140 Y C -0.336 175.001 175.900 -0.937 0.000 1.038 140 Y CA -1.050 56.600 58.100 -0.750 0.000 1.089 140 Y CB 1.486 39.296 38.460 -1.084 0.000 1.241 140 Y HN -0.384 nan 8.280 nan 0.000 0.468 141 V N 3.829 123.261 119.914 -0.804 0.000 2.380 141 V HA 0.339 4.457 4.120 -0.003 0.000 0.286 141 V C -1.105 174.548 176.094 -0.735 0.000 1.015 141 V CA -0.941 60.926 62.300 -0.722 0.000 0.834 141 V CB 0.370 31.801 31.823 -0.653 0.000 1.009 141 V HN 0.458 nan 8.190 nan 0.000 0.428 142 F N 4.137 123.906 119.950 -0.302 0.000 2.384 142 F HA 0.693 5.219 4.527 -0.003 0.000 0.338 142 F C 0.656 176.270 175.800 -0.309 0.000 1.103 142 F CA -0.757 56.987 58.000 -0.427 0.000 1.157 142 F CB 1.144 40.037 39.000 -0.178 0.000 1.167 142 F HN 0.620 nan 8.300 nan 0.000 0.529 143 C N 1.395 120.534 119.300 -0.268 0.000 2.985 143 C HA 0.652 5.110 4.460 -0.003 0.000 0.314 143 C C -1.028 173.904 174.990 -0.097 0.000 1.215 143 C CA -1.124 57.825 59.018 -0.115 0.000 1.414 143 C CB 1.357 29.020 27.740 -0.127 0.000 1.842 143 C HN 0.736 nan 8.230 nan 0.000 0.477 144 N N 0.485 119.234 118.700 0.081 0.000 2.456 144 N HA 0.597 5.335 4.740 -0.003 0.000 0.296 144 N C -0.091 175.475 175.510 0.093 0.000 1.102 144 N CA -0.105 53.040 53.050 0.158 0.000 0.924 144 N CB 1.932 40.559 38.487 0.233 0.000 1.186 144 N HN 1.174 nan 8.380 nan 0.000 0.492 145 G N 0.087 108.938 108.800 0.084 0.000 2.504 145 G HA2 0.109 4.067 3.960 -0.003 0.000 0.326 145 G HA3 0.109 4.067 3.960 -0.003 0.000 0.326 145 G C 0.672 175.607 174.900 0.058 0.000 1.073 145 G CA -0.357 44.767 45.100 0.042 0.000 1.030 145 G HN 0.635 nan 8.290 nan 0.000 0.448 146 E N 1.927 122.164 120.200 0.062 0.000 2.107 146 E HA -0.070 4.279 4.350 -0.003 0.000 0.191 146 E C -0.142 176.466 176.600 0.013 0.000 0.982 146 E CA 0.438 56.868 56.400 0.051 0.000 0.809 146 E CB 0.225 29.983 29.700 0.096 0.000 0.756 146 E HN 0.428 nan 8.360 nan 0.000 0.459 147 D N 2.528 122.934 120.400 0.010 0.000 2.277 147 D HA 0.010 4.648 4.640 -0.003 0.000 0.249 147 D C -0.344 175.951 176.300 -0.009 0.000 1.134 147 D CA -0.038 53.965 54.000 0.006 0.000 0.863 147 D CB 1.102 41.897 40.800 -0.010 0.000 1.143 147 D HN 0.194 nan 8.370 nan 0.000 0.458 148 E N 1.056 121.270 120.200 0.022 0.000 2.290 148 E HA 0.269 4.617 4.350 -0.003 0.000 0.277 148 E C 0.004 176.525 176.600 -0.131 0.000 1.035 148 E CA -0.557 55.863 56.400 0.034 0.000 0.873 148 E CB 0.820 30.617 29.700 0.161 0.000 1.029 148 E HN 0.379 nan 8.360 nan 0.000 0.419 149 T N -0.802 113.592 114.554 -0.267 0.000 2.883 149 T HA 0.515 4.863 4.350 -0.003 0.000 0.301 149 T C -2.913 171.506 174.700 -0.467 0.000 1.158 149 T CA -2.154 59.580 62.100 -0.611 0.000 1.007 149 T CB 1.982 70.645 68.868 -0.342 0.000 1.186 149 T HN 0.256 nan 8.240 nan 0.000 0.499 150 P HA 0.159 nan 4.420 nan 0.000 0.271 150 P C 1.191 178.445 177.300 -0.076 0.000 1.218 150 P CA -0.572 62.456 63.100 -0.122 0.000 0.780 150 P CB 1.023 32.705 31.700 -0.030 0.000 0.901 151 L N 2.725 123.943 121.223 -0.008 0.000 1.978 151 L HA -0.145 4.193 4.340 -0.003 0.000 0.218 151 L C 0.919 177.778 176.870 -0.018 0.000 1.075 151 L CA 1.806 56.643 54.840 -0.006 0.000 0.767 151 L CB -0.281 41.789 42.059 0.019 0.000 0.890 151 L HN 0.152 nan 8.230 nan 0.000 0.434 152 V N 0.933 120.842 119.914 -0.007 0.000 2.221 152 V HA 0.070 4.188 4.120 -0.003 0.000 0.258 152 V C -0.020 176.062 176.094 -0.020 0.000 1.179 152 V CA -0.306 61.988 62.300 -0.009 0.000 1.022 152 V CB 0.162 31.988 31.823 0.005 0.000 1.228 152 V HN 0.295 nan 8.190 nan 0.000 0.487 153 N N 3.627 122.301 118.700 -0.043 0.000 2.819 153 N HA 0.036 4.774 4.740 -0.003 0.000 0.284 153 N C 0.754 176.243 175.510 -0.036 0.000 1.196 153 N CA -0.147 52.868 53.050 -0.059 0.000 1.114 153 N CB 0.285 38.715 38.487 -0.095 0.000 1.437 153 N HN 0.703 nan 8.380 nan 0.000 0.518 154 D N 0.453 120.843 120.400 -0.016 0.000 2.433 154 D HA 0.186 4.824 4.640 -0.003 0.000 0.211 154 D C 1.181 177.483 176.300 0.003 0.000 1.114 154 D CA 0.207 54.205 54.000 -0.005 0.000 0.837 154 D CB -0.240 40.562 40.800 0.003 0.000 0.984 154 D HN 0.323 nan 8.370 nan 0.000 0.505 155 G N 0.423 109.225 108.800 0.004 0.000 2.176 155 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.253 155 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.253 155 G C 1.080 175.996 174.900 0.027 0.000 0.979 155 G CA 0.842 45.951 45.100 0.016 0.000 0.641 155 G HN 0.636 nan 8.290 nan 0.000 0.530 156 T N -1.795 112.775 114.554 0.027 0.000 3.060 156 T HA 0.231 4.580 4.350 -0.003 0.000 0.249 156 T C 1.050 175.775 174.700 0.041 0.000 1.079 156 T CA 1.127 63.245 62.100 0.030 0.000 1.013 156 T CB -0.076 68.806 68.868 0.024 0.000 0.975 156 T HN 0.820 nan 8.240 nan 0.000 0.518 157 N N 0.056 118.789 118.700 0.055 0.000 2.451 157 N HA 0.320 5.058 4.740 -0.003 0.000 0.271 157 N C 0.820 176.413 175.510 0.139 0.000 1.410 157 N CA -0.488 52.610 53.050 0.080 0.000 0.884 157 N CB -0.181 38.354 38.487 0.079 0.000 1.332 157 N HN 0.238 nan 8.380 nan 0.000 0.498 158 M N -0.481 119.195 119.600 0.126 0.000 2.394 158 M HA 0.061 4.539 4.480 -0.003 0.000 0.264 158 M C 0.929 177.334 176.300 0.176 0.000 1.073 158 M CA 1.044 56.460 55.300 0.194 0.000 1.111 158 M CB 0.022 32.696 32.600 0.123 0.000 1.401 158 M HN 0.149 nan 8.290 nan 0.000 0.448 159 E N 0.444 120.696 120.200 0.085 0.000 2.170 159 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 159 E C 0.258 176.837 176.600 -0.035 0.000 0.981 159 E CA 0.775 57.188 56.400 0.021 0.000 0.830 159 E CB -0.370 29.339 29.700 0.015 0.000 0.775 159 E HN 0.358 nan 8.360 nan 0.000 0.470 160 D N 1.174 121.573 120.400 -0.002 0.000 2.541 160 D HA 0.001 4.639 4.640 -0.003 0.000 0.231 160 D C 1.001 177.198 176.300 -0.170 0.000 1.163 160 D CA -0.029 53.946 54.000 -0.041 0.000 1.077 160 D CB 0.106 40.918 40.800 0.021 0.000 1.110 160 D HN -0.252 nan 8.370 nan 0.000 0.499 161 V N 2.710 122.406 119.914 -0.364 0.000 2.407 161 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 161 V C 2.164 177.994 176.094 -0.439 0.000 1.055 161 V CA 1.603 63.447 62.300 -0.760 0.000 1.049 161 V CB -0.764 30.743 31.823 -0.526 0.000 0.662 161 V HN 0.652 nan 8.190 nan 0.000 0.455 162 A N -1.014 121.686 122.820 -0.200 0.000 2.004 162 A HA 0.054 4.372 4.320 -0.003 0.000 0.212 162 A C 0.271 177.839 177.584 -0.026 0.000 1.442 162 A CA 0.146 52.127 52.037 -0.092 0.000 1.450 162 A CB -1.480 17.485 19.000 -0.059 0.000 0.749 162 A HN 0.663 nan 8.150 nan 0.000 0.591 163 Y N -3.705 116.603 120.300 0.014 0.000 2.529 163 Y HA -0.182 4.366 4.550 -0.003 0.000 0.022 163 Y C 0.177 176.090 175.900 0.023 0.000 1.725 163 Y CA 0.037 58.147 58.100 0.016 0.000 1.403 163 Y CB -0.620 37.848 38.460 0.014 0.000 2.050 163 Y HN 0.763 nan 8.280 nan 0.000 0.257 164 V N 0.532 120.530 119.914 0.140 0.000 2.962 164 V HA 0.746 4.864 4.120 -0.003 0.000 0.313 164 V C -0.739 175.396 176.094 0.068 0.000 1.099 164 V CA -1.133 61.227 62.300 0.100 0.000 0.971 164 V CB 2.271 34.144 31.823 0.082 0.000 1.028 164 V HN 0.655 nan 8.190 nan 0.000 0.430 165 N N 0.964 119.717 118.700 0.089 0.000 2.370 165 N HA 0.760 5.498 4.740 -0.003 0.000 0.303 165 N C -1.350 174.224 175.510 0.105 0.000 1.103 165 N CA -0.323 52.776 53.050 0.082 0.000 0.848 165 N CB 2.357 40.902 38.487 0.096 0.000 1.235 165 N HN 0.656 nan 8.380 nan 0.000 0.496 166 V N 2.101 122.067 119.914 0.086 0.000 2.656 166 V HA 0.407 4.525 4.120 -0.003 0.000 0.307 166 V C -0.743 175.420 176.094 0.115 0.000 1.051 166 V CA -0.852 61.503 62.300 0.091 0.000 0.893 166 V CB 1.690 33.525 31.823 0.020 0.000 0.999 166 V HN 0.512 nan 8.190 nan 0.000 0.426 167 F N 3.128 123.044 119.950 -0.058 0.000 2.421 167 F HA 0.754 5.279 4.527 -0.003 0.000 0.337 167 F C 0.221 175.888 175.800 -0.221 0.000 1.105 167 F CA 0.026 57.920 58.000 -0.176 0.000 1.049 167 F CB 1.710 40.453 39.000 -0.429 0.000 1.139 167 F HN 0.502 nan 8.300 nan 0.000 0.479 168 T N 4.930 118.911 114.554 -0.955 0.000 2.876 168 T HA 0.738 5.086 4.350 -0.003 0.000 0.289 168 T C -1.069 172.956 174.700 -1.124 0.000 1.014 168 T CA -0.616 60.977 62.100 -0.844 0.000 0.986 168 T CB 1.482 70.034 68.868 -0.528 0.000 1.021 168 T HN 0.770 nan 8.240 nan 0.000 0.458 169 A N 2.704 124.803 122.820 -1.202 0.000 2.273 169 A HA 0.723 5.041 4.320 -0.003 0.000 0.315 169 A C -0.332 176.672 177.584 -0.966 0.000 1.256 169 A CA -0.573 50.694 52.037 -1.282 0.000 0.851 169 A CB 0.484 18.058 19.000 -2.378 0.000 1.172 169 A HN 0.678 nan 8.150 nan 0.000 0.508 170 V N 2.788 122.246 119.914 -0.759 0.000 2.481 170 V HA 0.185 4.303 4.120 -0.003 0.000 0.286 170 V C 0.209 176.015 176.094 -0.480 0.000 1.042 170 V CA -0.673 61.227 62.300 -0.667 0.000 0.928 170 V CB 1.690 32.983 31.823 -0.883 0.000 0.986 170 V HN 0.914 nan 8.190 nan 0.000 0.462 171 D N 3.816 123.993 120.400 -0.372 0.000 2.348 171 D HA 0.153 4.792 4.640 -0.003 0.000 0.259 171 D C 1.071 177.275 176.300 -0.160 0.000 1.296 171 D CA 0.342 54.201 54.000 -0.235 0.000 0.931 171 D CB 1.601 42.301 40.800 -0.168 0.000 1.067 171 D HN 0.658 nan 8.370 nan 0.000 0.503 172 A N 4.411 127.137 122.820 -0.156 0.000 2.076 172 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 172 A C 1.691 179.328 177.584 0.087 0.000 1.160 172 A CA 1.196 53.233 52.037 -0.001 0.000 0.653 172 A CB 0.061 18.974 19.000 -0.145 0.000 0.801 172 A HN 0.586 nan 8.150 nan 0.000 0.455 173 D N -0.546 119.872 120.400 0.030 0.000 2.201 173 D HA -0.030 4.608 4.640 -0.003 0.000 0.209 173 D C 1.471 177.795 176.300 0.040 0.000 0.961 173 D CA 0.856 54.884 54.000 0.047 0.000 0.861 173 D CB -0.107 40.712 40.800 0.031 0.000 0.997 173 D HN 0.318 nan 8.370 nan 0.000 0.486 174 K N -0.235 120.185 120.400 0.033 0.000 2.379 174 K HA -0.029 4.289 4.320 -0.003 0.000 0.194 174 K C 0.574 177.246 176.600 0.119 0.000 1.031 174 K CA -0.269 56.042 56.287 0.041 0.000 1.037 174 K CB 0.748 33.244 32.500 -0.006 0.000 0.824 174 K HN 0.314 nan 8.250 nan 0.000 0.516 175 W N 2.673 123.876 121.300 -0.162 0.000 6.111 175 W HA -0.260 4.398 4.660 -0.003 0.000 0.409 175 W C -1.106 175.334 176.519 -0.132 0.000 1.586 175 W CA 0.642 57.887 57.345 -0.167 0.000 1.027 175 W CB -0.689 28.680 29.460 -0.152 0.000 2.784 175 W HN 0.082 nan 8.180 nan 0.000 1.485 176 E N -0.317 119.728 120.200 -0.258 0.000 2.416 176 E HA 0.359 4.707 4.350 -0.003 0.000 0.273 176 E C -0.381 176.010 176.600 -0.348 0.000 0.935 176 E CA -0.913 55.329 56.400 -0.263 0.000 0.784 176 E CB 1.981 31.599 29.700 -0.137 0.000 1.301 176 E HN -0.137 nan 8.360 nan 0.000 0.454 177 V N 1.747 121.469 119.914 -0.320 0.000 2.572 177 V HA 0.086 4.204 4.120 -0.003 0.000 0.291 177 V C 1.109 177.025 176.094 -0.298 0.000 1.039 177 V CA 0.750 62.837 62.300 -0.355 0.000 1.055 177 V CB 0.871 32.516 31.823 -0.295 0.000 0.969 177 V HN 0.893 nan 8.190 nan 0.000 0.482 178 A N 5.975 128.559 122.820 -0.393 0.000 1.871 178 A HA 0.273 4.591 4.320 -0.003 0.000 0.211 178 A C 0.639 178.112 177.584 -0.186 0.000 1.207 178 A CA 0.846 52.711 52.037 -0.287 0.000 0.620 178 A CB 0.284 19.077 19.000 -0.344 0.000 0.860 178 A HN 0.970 nan 8.150 nan 0.000 0.450 179 W N -3.028 118.132 121.300 -0.234 0.000 2.986 179 W HA 0.624 5.282 4.660 -0.003 0.000 0.345 179 W C -1.770 174.578 176.519 -0.284 0.000 1.191 179 W CA -0.776 56.411 57.345 -0.264 0.000 1.170 179 W CB 0.260 29.562 29.460 -0.262 0.000 1.438 179 W HN 0.127 nan 8.180 nan 0.000 0.567 180 Q N 0.803 120.725 119.800 0.204 0.000 2.456 180 Q HA 0.658 4.996 4.340 -0.003 0.000 0.283 180 Q C -1.396 174.690 176.000 0.144 0.000 1.084 180 Q CA -1.117 54.739 55.803 0.090 0.000 0.801 180 Q CB 3.501 32.210 28.738 -0.047 0.000 1.434 180 Q HN 0.278 nan 8.270 nan 0.000 0.419 181 V N 1.923 121.921 119.914 0.139 0.000 2.577 181 V HA 0.337 4.455 4.120 -0.003 0.000 0.303 181 V C -0.839 175.358 176.094 0.172 0.000 1.042 181 V CA -0.838 61.536 62.300 0.123 0.000 0.872 181 V CB 1.570 33.492 31.823 0.164 0.000 0.998 181 V HN 0.571 nan 8.190 nan 0.000 0.423 182 L N 5.226 126.537 121.223 0.147 0.000 2.436 182 L HA 0.646 4.984 4.340 -0.003 0.000 0.265 182 L C 0.133 177.146 176.870 0.238 0.000 1.168 182 L CA 0.495 55.433 54.840 0.164 0.000 0.815 182 L CB 1.494 43.629 42.059 0.125 0.000 1.109 182 L HN 0.680 nan 8.230 nan 0.000 0.462 183 V N -1.118 118.940 119.914 0.241 0.000 3.114 183 V HA 0.606 4.724 4.120 -0.003 0.000 0.308 183 V C 0.406 176.648 176.094 0.246 0.000 1.168 183 V CA -0.567 61.917 62.300 0.307 0.000 1.015 183 V CB 1.494 33.523 31.823 0.343 0.000 1.050 183 V HN 0.660 nan 8.190 nan 0.000 0.433 184 S N 1.829 117.689 115.700 0.267 0.000 2.355 184 S HA 0.161 4.629 4.470 -0.003 0.000 0.210 184 S C 1.271 175.967 174.600 0.160 0.000 1.035 184 S CA 1.324 59.595 58.200 0.117 0.000 1.011 184 S CB -0.645 62.483 63.200 -0.120 0.000 1.000 184 S HN 1.448 nan 8.310 nan 0.000 0.423 185 G N 1.857 110.813 108.800 0.260 0.000 2.525 185 G HA2 0.284 4.243 3.960 -0.003 0.000 0.276 185 G HA3 0.284 4.243 3.960 -0.003 0.000 0.276 185 G C -0.091 174.865 174.900 0.093 0.000 1.388 185 G CA -0.471 44.727 45.100 0.164 0.000 1.050 185 G HN 0.711 nan 8.290 nan 0.000 0.520 186 N N -2.191 116.484 118.700 -0.042 0.000 2.448 186 N HA 0.507 5.245 4.740 -0.003 0.000 0.274 186 N C -0.677 174.777 175.510 -0.093 0.000 1.239 186 N CA -0.852 52.146 53.050 -0.086 0.000 0.982 186 N CB 1.114 39.465 38.487 -0.225 0.000 1.199 186 N HN 0.316 nan 8.380 nan 0.000 0.576 187 L N -0.318 120.880 121.223 -0.042 0.000 2.346 187 L HA 0.396 4.734 4.340 -0.003 0.000 0.276 187 L C -1.198 175.714 176.870 0.069 0.000 1.006 187 L CA -0.787 54.078 54.840 0.042 0.000 0.817 187 L CB 1.697 43.854 42.059 0.164 0.000 1.272 187 L HN 0.706 nan 8.230 nan 0.000 0.421 188 D N 3.240 123.712 120.400 0.120 0.000 2.479 188 D HA 0.329 4.967 4.640 -0.003 0.000 0.246 188 D C -0.990 175.418 176.300 0.181 0.000 1.336 188 D CA -0.199 53.972 54.000 0.284 0.000 0.967 188 D CB 0.820 41.870 40.800 0.415 0.000 1.275 188 D HN 0.611 nan 8.370 nan 0.000 0.577 189 N N 1.539 120.290 118.700 0.085 0.000 4.119 189 N HA -0.140 4.598 4.740 -0.003 0.000 0.319 189 N C -0.823 174.725 175.510 0.063 0.000 2.191 189 N CA 1.088 54.109 53.050 -0.049 0.000 2.993 189 N CB -0.538 37.904 38.487 -0.075 0.000 0.292 189 N HN 0.666 nan 8.380 nan 0.000 0.761 190 C N 0.143 119.484 119.300 0.068 0.000 3.090 190 C HA 0.944 5.402 4.460 -0.003 0.000 0.305 190 C C -0.804 174.287 174.990 0.169 0.000 1.292 190 C CA -0.713 58.412 59.018 0.178 0.000 1.482 190 C CB 2.378 30.288 27.740 0.284 0.000 1.897 190 C HN 0.807 nan 8.230 nan 0.000 0.469 191 D N -0.593 119.960 120.400 0.255 0.000 2.677 191 D HA 0.803 5.441 4.640 -0.003 0.000 0.298 191 D C -0.994 175.340 176.300 0.056 0.000 1.250 191 D CA 0.081 54.221 54.000 0.234 0.000 0.888 191 D CB 2.311 43.334 40.800 0.372 0.000 1.397 191 D HN 1.251 nan 8.370 nan 0.000 0.461 192 A N 0.353 123.190 122.820 0.028 0.000 2.479 192 A HA 0.628 4.947 4.320 -0.003 0.000 0.296 192 A C -0.421 177.188 177.584 0.042 0.000 1.121 192 A CA -0.538 51.357 52.037 -0.236 0.000 0.743 192 A CB 1.323 20.298 19.000 -0.042 0.000 1.323 192 A HN 0.576 nan 8.150 nan 0.000 0.415 193 D N -0.944 119.516 120.400 0.100 0.000 2.425 193 D HA 0.147 4.786 4.640 -0.003 0.000 0.274 193 D C -0.314 176.002 176.300 0.027 0.000 1.242 193 D CA 0.187 54.369 54.000 0.304 0.000 1.060 193 D CB 0.207 41.301 40.800 0.489 0.000 1.112 193 D HN 0.449 nan 8.370 nan 0.000 0.561 194 Y N -1.397 118.971 120.300 0.113 0.000 2.555 194 Y HA 0.223 4.772 4.550 -0.003 0.000 0.259 194 Y C 1.253 177.099 175.900 -0.089 0.000 1.179 194 Y CA -0.149 57.985 58.100 0.056 0.000 1.230 194 Y CB 0.702 39.156 38.460 -0.010 0.000 1.146 194 Y HN 0.360 nan 8.280 nan 0.000 0.526 195 E N -1.368 118.851 120.200 0.032 0.000 2.572 195 E HA 0.227 4.576 4.350 -0.003 0.000 0.220 195 E C 1.455 178.098 176.600 0.072 0.000 0.945 195 E CA 0.456 56.763 56.400 -0.156 0.000 1.070 195 E CB 0.937 30.552 29.700 -0.142 0.000 1.090 195 E HN 0.362 nan 8.360 nan 0.000 0.506 196 G N 2.243 111.129 108.800 0.143 0.000 2.159 196 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.256 196 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.256 196 G C 0.902 175.812 174.900 0.017 0.000 0.977 196 G CA 0.777 45.975 45.100 0.163 0.000 0.652 196 G HN 0.194 nan 8.290 nan 0.000 0.531 197 K N -1.527 118.782 120.400 -0.152 0.000 2.137 197 K HA 0.185 4.503 4.320 -0.003 0.000 0.202 197 K C 0.807 176.947 176.600 -0.766 0.000 1.052 197 K CA 1.158 57.095 56.287 -0.584 0.000 0.961 197 K CB 0.103 32.071 32.500 -0.886 0.000 0.741 197 K HN 0.574 nan 8.250 nan 0.000 0.452 198 W N -0.568 120.740 121.300 0.014 0.000 3.017 198 W HA 0.658 5.317 4.660 -0.002 0.000 0.341 198 W C -1.215 175.035 176.519 -0.448 0.000 1.180 198 W CA -1.137 56.143 57.345 -0.107 0.000 1.097 198 W CB 1.067 30.590 29.460 0.105 0.000 1.468 198 W HN -0.270 nan 8.180 nan 0.000 0.584 199 A N 1.225 123.822 122.820 -0.372 0.000 2.517 199 A HA 0.898 5.216 4.320 -0.003 0.000 0.297 199 A C -1.874 175.371 177.584 -0.565 0.000 1.050 199 A CA -0.700 50.876 52.037 -0.768 0.000 0.694 199 A CB 0.665 19.127 19.000 -0.898 0.000 1.277 199 A HN 0.685 nan 8.150 nan 0.000 0.400 200 F N -0.491 119.476 119.950 0.028 0.000 2.613 200 F HA 0.887 5.413 4.527 -0.002 0.000 0.310 200 F C 0.021 175.795 175.800 -0.044 0.000 1.085 200 F CA -1.220 56.724 58.000 -0.093 0.000 0.945 200 F CB 1.790 40.745 39.000 -0.076 0.000 1.298 200 F HN 0.376 nan 8.300 nan 0.000 0.455 201 S N -0.289 115.465 115.700 0.089 0.000 2.546 201 S HA 0.706 5.174 4.470 -0.003 0.000 0.274 201 S C -0.619 173.999 174.600 0.030 0.000 1.121 201 S CA -0.878 57.384 58.200 0.103 0.000 0.887 201 S CB 2.133 65.422 63.200 0.148 0.000 1.094 201 S HN 0.942 nan 8.310 nan 0.000 0.474 202 T N -0.741 113.844 114.554 0.051 0.000 2.881 202 T HA 0.765 5.113 4.350 -0.003 0.000 0.278 202 T C -0.059 174.623 174.700 -0.031 0.000 0.982 202 T CA -0.704 61.403 62.100 0.011 0.000 0.989 202 T CB 1.481 70.377 68.868 0.048 0.000 1.058 202 T HN 0.450 nan 8.240 nan 0.000 0.529 203 S N 0.362 115.981 115.700 -0.136 0.000 2.575 203 S HA 0.461 4.929 4.470 -0.003 0.000 0.278 203 S C -0.444 174.057 174.600 -0.166 0.000 1.139 203 S CA -0.848 57.199 58.200 -0.254 0.000 0.954 203 S CB 0.754 63.643 63.200 -0.519 0.000 1.054 203 S HN 0.864 nan 8.310 nan 0.000 0.483 204 Y N 3.418 123.688 120.300 -0.051 0.000 2.442 204 Y HA 0.545 5.093 4.550 -0.003 0.000 0.250 204 Y C 0.549 176.430 175.900 -0.032 0.000 1.113 204 Y CA -0.263 57.818 58.100 -0.032 0.000 1.273 204 Y CB -0.114 38.353 38.460 0.013 0.000 1.138 204 Y HN 0.538 nan 8.280 nan 0.000 0.522 205 N N 1.003 119.622 118.700 -0.134 0.000 2.818 205 N HA 0.104 4.842 4.740 -0.003 0.000 0.301 205 N C 0.480 175.960 175.510 -0.050 0.000 1.821 205 N CA 0.319 53.357 53.050 -0.020 0.000 0.930 205 N CB 0.256 38.722 38.487 -0.035 0.000 1.263 205 N HN 0.283 nan 8.380 nan 0.000 0.487 206 S N -0.350 115.327 115.700 -0.038 0.000 2.489 206 S HA -0.035 4.434 4.470 -0.003 0.000 0.228 206 S C 1.085 175.720 174.600 0.059 0.000 0.995 206 S CA 0.519 58.745 58.200 0.042 0.000 0.934 206 S CB -0.091 63.167 63.200 0.096 0.000 0.771 206 S HN 0.361 nan 8.310 nan 0.000 0.522 207 E N 1.633 121.856 120.200 0.037 0.000 2.418 207 E HA 0.130 4.478 4.350 -0.003 0.000 0.197 207 E C 0.318 176.930 176.600 0.021 0.000 1.026 207 E CA 0.154 56.571 56.400 0.028 0.000 0.862 207 E CB -0.399 29.318 29.700 0.029 0.000 0.799 207 E HN 0.535 nan 8.360 nan 0.000 0.518 208 K N -0.650 119.767 120.400 0.029 0.000 3.069 208 K HA -0.163 4.155 4.320 -0.003 0.000 0.267 208 K C 0.435 177.046 176.600 0.019 0.000 1.082 208 K CA 0.320 56.625 56.287 0.031 0.000 0.782 208 K CB -2.092 30.421 32.500 0.022 0.000 1.230 208 K HN 0.319 nan 8.250 nan 0.000 0.488 209 G N 0.092 108.910 108.800 0.030 0.000 2.572 209 G HA2 0.317 4.275 3.960 -0.003 0.000 0.261 209 G HA3 0.317 4.275 3.960 -0.003 0.000 0.261 209 G C 0.856 175.781 174.900 0.041 0.000 1.197 209 G CA -0.582 44.533 45.100 0.024 0.000 0.870 209 G HN 0.072 nan 8.290 nan 0.000 0.548 210 M N 0.133 119.749 119.600 0.026 0.000 2.337 210 M HA 0.152 4.630 4.480 -0.003 0.000 0.256 210 M C 1.049 177.379 176.300 0.049 0.000 1.075 210 M CA 0.336 55.663 55.300 0.044 0.000 1.024 210 M CB -0.172 32.438 32.600 0.017 0.000 1.429 210 M HN 0.670 nan 8.290 nan 0.000 0.497 211 T N -2.717 111.860 114.554 0.039 0.000 2.888 211 T HA 0.485 4.833 4.350 -0.003 0.000 0.288 211 T C 0.716 175.438 174.700 0.036 0.000 1.063 211 T CA -0.813 61.307 62.100 0.034 0.000 1.010 211 T CB 1.882 70.763 68.868 0.022 0.000 1.214 211 T HN -0.014 nan 8.240 nan 0.000 0.533 212 L N 1.305 122.543 121.223 0.025 0.000 2.017 212 L HA 0.198 4.536 4.340 -0.003 0.000 0.208 212 L C -0.982 175.898 176.870 0.015 0.000 1.073 212 L CA 1.789 56.638 54.840 0.015 0.000 0.745 212 L CB -1.740 40.320 42.059 0.002 0.000 0.894 212 L HN 0.530 nan 8.230 nan 0.000 0.432 213 P HA -0.177 nan 4.420 nan 0.000 0.215 213 P C 1.288 178.597 177.300 0.016 0.000 1.157 213 P CA 1.753 64.859 63.100 0.011 0.000 0.868 213 P CB -0.050 31.655 31.700 0.008 0.000 0.788 214 E N -1.077 119.134 120.200 0.019 0.000 2.150 214 E HA -0.089 4.259 4.350 -0.003 0.000 0.193 214 E C 1.878 178.500 176.600 0.037 0.000 0.985 214 E CA 0.975 57.388 56.400 0.022 0.000 0.814 214 E CB -0.463 29.248 29.700 0.017 0.000 0.752 214 E HN 0.288 nan 8.360 nan 0.000 0.466 215 M N 0.216 119.847 119.600 0.053 0.000 2.562 215 M HA -0.042 4.436 4.480 -0.003 0.000 0.257 215 M C 1.275 177.621 176.300 0.075 0.000 1.099 215 M CA 1.040 56.394 55.300 0.089 0.000 1.099 215 M CB 0.184 32.862 32.600 0.130 0.000 1.427 215 M HN 0.072 nan 8.290 nan 0.000 0.489 216 T N -4.035 110.544 114.554 0.040 0.000 3.339 216 T HA 0.513 4.861 4.350 -0.003 0.000 0.292 216 T C 1.046 175.757 174.700 0.018 0.000 1.012 216 T CA 0.066 62.181 62.100 0.026 0.000 0.937 216 T CB 0.322 69.194 68.868 0.006 0.000 1.164 216 T HN 0.162 nan 8.240 nan 0.000 0.509 217 A N 1.402 124.235 122.820 0.021 0.000 1.935 217 A HA 0.735 5.053 4.320 -0.003 0.000 0.214 217 A C 1.608 179.200 177.584 0.013 0.000 1.178 217 A CA 0.446 52.491 52.037 0.013 0.000 0.640 217 A CB -0.712 18.295 19.000 0.011 0.000 0.825 217 A HN 0.842 nan 8.150 nan 0.000 0.447 218 A N 0.121 122.953 122.820 0.019 0.000 2.450 218 A HA 0.329 4.647 4.320 -0.003 0.000 0.255 218 A C 0.777 178.372 177.584 0.018 0.000 1.096 218 A CA 0.258 52.307 52.037 0.019 0.000 0.778 218 A CB 0.131 19.147 19.000 0.027 0.000 1.031 218 A HN 0.531 nan 8.150 nan 0.000 0.494 219 E N 1.474 121.682 120.200 0.014 0.000 2.347 219 E HA -0.014 4.334 4.350 -0.003 0.000 0.196 219 E C -0.238 176.371 176.600 0.016 0.000 1.008 219 E CA 0.734 57.141 56.400 0.011 0.000 0.852 219 E CB 0.061 29.766 29.700 0.007 0.000 0.783 219 E HN 0.668 nan 8.360 nan 0.000 0.505 220 M N 0.871 120.485 119.600 0.022 0.000 2.271 220 M HA 0.273 4.751 4.480 -0.003 0.000 0.285 220 M C -0.875 175.455 176.300 0.050 0.000 1.059 220 M CA -0.526 54.793 55.300 0.031 0.000 0.940 220 M CB 1.868 34.486 32.600 0.029 0.000 1.636 220 M HN -0.119 nan 8.290 nan 0.000 0.460 221 D N 1.536 121.962 120.400 0.044 0.000 2.384 221 D HA 0.571 5.210 4.640 -0.003 0.000 0.257 221 D C -0.254 176.105 176.300 0.097 0.000 1.226 221 D CA 0.296 54.311 54.000 0.026 0.000 1.129 221 D CB 0.950 41.723 40.800 -0.045 0.000 1.197 221 D HN 0.750 nan 8.370 nan 0.000 0.571 222 H N -1.657 117.430 119.070 0.029 0.000 2.894 222 H HA 0.361 4.915 4.556 -0.003 0.000 0.282 222 H C -1.322 173.991 175.328 -0.025 0.000 1.448 222 H CA -0.765 55.288 56.048 0.008 0.000 1.158 222 H CB 0.373 30.166 29.762 0.052 0.000 1.818 222 H HN 0.331 nan 8.280 nan 0.000 0.493 223 I N 0.090 120.735 120.570 0.125 0.000 2.569 223 I HA 0.674 4.843 4.170 -0.003 0.000 0.296 223 I C -1.084 174.956 176.117 -0.128 0.000 1.028 223 I CA -1.221 60.071 61.300 -0.013 0.000 1.082 223 I CB 2.229 40.184 38.000 -0.075 0.000 1.264 223 I HN 0.273 nan 8.210 nan 0.000 0.429 224 V N 6.142 125.874 119.914 -0.302 0.000 2.370 224 V HA 0.343 4.461 4.120 -0.003 0.000 0.283 224 V C 0.188 175.731 176.094 -0.919 0.000 1.023 224 V CA -0.666 61.166 62.300 -0.780 0.000 0.857 224 V CB 1.413 32.665 31.823 -0.952 0.000 0.985 224 V HN 0.582 nan 8.190 nan 0.000 0.443 225 V N 5.770 125.196 119.914 -0.812 0.000 2.406 225 V HA 0.415 4.533 4.120 -0.003 0.000 0.272 225 V C -0.396 175.427 176.094 -0.452 0.000 1.043 225 V CA -0.280 61.702 62.300 -0.530 0.000 0.915 225 V CB 0.876 32.364 31.823 -0.558 0.000 0.988 225 V HN 0.631 nan 8.190 nan 0.000 0.466 226 F N 3.361 123.285 119.950 -0.043 0.000 2.404 226 F HA 0.369 4.894 4.527 -0.003 0.000 0.354 226 F C 0.801 176.676 175.800 0.124 0.000 1.122 226 F CA -0.776 57.209 58.000 -0.025 0.000 1.080 226 F CB 0.796 39.636 39.000 -0.267 0.000 1.131 226 F HN 0.404 nan 8.300 nan 0.000 0.471 227 N N 4.967 123.819 118.700 0.254 0.000 2.448 227 N HA 0.064 4.802 4.740 -0.003 0.000 0.250 227 N C 1.186 176.649 175.510 -0.079 0.000 1.136 227 N CA 0.002 53.018 53.050 -0.056 0.000 0.953 227 N CB 0.327 38.593 38.487 -0.369 0.000 1.251 227 N HN 0.476 nan 8.380 nan 0.000 0.502 228 I N 2.477 122.979 120.570 -0.114 0.000 2.118 228 I HA -0.300 3.868 4.170 -0.003 0.000 0.241 228 I C 2.264 178.326 176.117 -0.093 0.000 1.070 228 I CA 1.114 62.378 61.300 -0.061 0.000 1.327 228 I CB -1.680 36.341 38.000 0.035 0.000 1.034 228 I HN 0.486 nan 8.210 nan 0.000 0.405 229 A N 0.682 123.419 122.820 -0.138 0.000 1.859 229 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 229 A C 2.226 179.776 177.584 -0.056 0.000 1.198 229 A CA 1.782 53.763 52.037 -0.093 0.000 0.629 229 A CB -0.614 18.305 19.000 -0.136 0.000 0.830 229 A HN 0.420 nan 8.150 nan 0.000 0.446 230 E N -0.098 120.076 120.200 -0.043 0.000 2.058 230 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 230 E C 2.041 178.720 176.600 0.132 0.000 0.997 230 E CA 1.289 57.718 56.400 0.048 0.000 0.801 230 E CB -0.528 29.195 29.700 0.037 0.000 0.746 230 E HN 0.734 nan 8.360 nan 0.000 0.450 231 I N 1.202 121.797 120.570 0.041 0.000 2.208 231 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 231 I C 2.325 178.205 176.117 -0.396 0.000 1.097 231 I CA 1.324 62.450 61.300 -0.291 0.000 1.363 231 I CB -0.310 37.227 38.000 -0.773 0.000 1.051 231 I HN 0.119 nan 8.210 nan 0.000 0.413 232 E N 0.873 120.904 120.200 -0.282 0.000 2.153 232 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 232 E C 2.110 178.679 176.600 -0.051 0.000 0.988 232 E CA 1.401 57.708 56.400 -0.155 0.000 0.811 232 E CB -0.011 29.688 29.700 -0.001 0.000 0.746 232 E HN 0.578 nan 8.360 nan 0.000 0.466 233 K N 0.572 120.967 120.400 -0.008 0.000 2.103 233 K HA 0.053 4.371 4.320 -0.003 0.000 0.204 233 K C 2.131 178.768 176.600 0.060 0.000 1.052 233 K CA 1.160 57.467 56.287 0.032 0.000 0.945 233 K CB -0.144 32.380 32.500 0.040 0.000 0.722 233 K HN 0.004 nan 8.250 nan 0.000 0.443 234 A N 1.740 124.619 122.820 0.097 0.000 1.902 234 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 234 A C 2.212 179.865 177.584 0.116 0.000 1.181 234 A CA 1.316 53.441 52.037 0.146 0.000 0.623 234 A CB -0.540 18.637 19.000 0.295 0.000 0.818 234 A HN 0.307 nan 8.150 nan 0.000 0.443 235 I N -0.088 120.501 120.570 0.031 0.000 2.252 235 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 235 I C 2.882 179.107 176.117 0.181 0.000 1.102 235 I CA 1.490 62.846 61.300 0.092 0.000 1.385 235 I CB -1.550 36.372 38.000 -0.130 0.000 1.064 235 I HN 0.364 nan 8.210 nan 0.000 0.414 236 A N 0.608 123.487 122.820 0.097 0.000 1.969 236 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 236 A C 2.454 180.096 177.584 0.097 0.000 1.169 236 A CA 1.480 53.575 52.037 0.096 0.000 0.635 236 A CB -0.539 18.497 19.000 0.061 0.000 0.810 236 A HN 0.397 nan 8.150 nan 0.000 0.445 237 A N -1.863 121.009 122.820 0.087 0.000 2.119 237 A HA 0.370 4.688 4.320 -0.003 0.000 0.216 237 A C 1.941 179.540 177.584 0.026 0.000 1.152 237 A CA 1.437 53.507 52.037 0.054 0.000 0.708 237 A CB -0.764 18.265 19.000 0.049 0.000 0.805 237 A HN 1.832 nan 8.150 nan 0.000 0.460 238 G N -0.620 108.215 108.800 0.059 0.000 2.175 238 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.244 238 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.244 238 G C -0.345 174.290 174.900 -0.441 0.000 0.982 238 G CA 0.184 45.173 45.100 -0.184 0.000 0.641 238 G HN 0.462 nan 8.290 nan 0.000 0.527 239 D N 0.885 121.211 120.400 -0.122 0.000 2.551 239 D HA 0.476 5.114 4.640 -0.003 0.000 0.223 239 D C 0.154 176.458 176.300 0.007 0.000 1.144 239 D CA 0.539 54.493 54.000 -0.077 0.000 1.025 239 D CB -0.496 40.332 40.800 0.047 0.000 1.085 239 D HN 0.700 nan 8.370 nan 0.000 0.506 240 Y N -1.838 118.460 120.300 -0.003 0.000 2.519 240 Y HA 0.385 4.933 4.550 -0.003 0.000 0.336 240 Y C -0.872 175.023 175.900 -0.007 0.000 1.089 240 Y CA -1.326 56.760 58.100 -0.024 0.000 1.025 240 Y CB 0.900 39.332 38.460 -0.047 0.000 1.318 240 Y HN -0.232 nan 8.280 nan 0.000 0.452 241 Q N 2.595 122.512 119.800 0.195 0.000 2.274 241 Q HA 0.201 4.539 4.340 -0.003 0.000 0.256 241 Q C -0.826 175.288 176.000 0.191 0.000 0.927 241 Q CA -0.398 55.485 55.803 0.133 0.000 0.939 241 Q CB 2.119 30.901 28.738 0.074 0.000 1.201 241 Q HN 0.944 nan 8.270 nan 0.000 0.426 242 E N 3.827 124.136 120.200 0.182 0.000 2.180 242 E HA 0.266 4.614 4.350 -0.003 0.000 0.283 242 E C -1.039 175.604 176.600 0.071 0.000 1.061 242 E CA -0.122 56.365 56.400 0.145 0.000 0.861 242 E CB 0.373 30.163 29.700 0.151 0.000 1.056 242 E HN 0.432 nan 8.360 nan 0.000 0.407 243 L N 5.144 126.393 121.223 0.043 0.000 2.376 243 L HA 0.342 4.680 4.340 -0.003 0.000 0.275 243 L C 0.000 176.871 176.870 0.001 0.000 0.987 243 L CA -0.960 53.892 54.840 0.021 0.000 0.828 243 L CB 1.536 43.605 42.059 0.017 0.000 1.249 243 L HN 0.692 nan 8.230 nan 0.000 0.409 244 N N 2.835 121.535 118.700 -0.000 0.000 2.725 244 N HA -0.211 4.528 4.740 -0.003 0.000 0.249 244 N C 0.950 176.450 175.510 -0.017 0.000 1.103 244 N CA 1.197 54.241 53.050 -0.010 0.000 0.707 244 N CB -0.617 37.858 38.487 -0.021 0.000 1.043 244 N HN 1.175 nan 8.380 nan 0.000 0.553 245 G N -2.664 106.132 108.800 -0.007 0.000 2.143 245 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.249 245 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.249 245 G C 0.094 174.972 174.900 -0.036 0.000 0.981 245 G CA 0.491 45.582 45.100 -0.014 0.000 0.665 245 G HN 0.444 nan 8.290 nan 0.000 0.528 250 V N 2.591 122.519 119.914 0.022 0.000 2.604 250 V HA 0.591 4.710 4.120 -0.003 0.000 0.305 250 V C -0.217 175.886 176.094 0.015 0.000 1.043 250 V CA -0.888 61.425 62.300 0.020 0.000 0.888 250 V CB 1.877 33.717 31.823 0.028 0.000 0.995 250 V HN 0.543 nan 8.190 nan 0.000 0.429 251 V N 0.121 119.984 119.914 -0.085 0.000 2.769 251 V HA 0.688 4.806 4.120 -0.003 0.000 0.312 251 V C -0.643 175.401 176.094 -0.084 0.000 1.061 251 V CA -0.722 61.465 62.300 -0.188 0.000 0.931 251 V CB 2.047 33.456 31.823 -0.690 0.000 1.010 251 V HN 0.755 nan 8.190 nan 0.000 0.433 252 D N 2.866 123.298 120.400 0.053 0.000 2.316 252 D HA 0.509 5.147 4.640 -0.003 0.000 0.245 252 D C 0.767 177.236 176.300 0.282 0.000 1.171 252 D CA 0.529 54.619 54.000 0.151 0.000 0.856 252 D CB 1.580 42.470 40.800 0.150 0.000 1.090 252 D HN 0.971 nan 8.370 nan 0.000 0.476 253 G N 3.560 112.518 108.800 0.263 0.000 3.651 253 G HA2 0.060 4.018 3.960 -0.003 0.000 0.279 253 G HA3 0.060 4.018 3.960 -0.003 0.000 0.279 253 G C 0.677 175.761 174.900 0.307 0.000 1.024 253 G CA -0.335 44.973 45.100 0.347 0.000 0.813 253 G HN 0.310 nan 8.290 nan 0.000 0.518 254 R N 0.359 120.990 120.500 0.218 0.000 2.679 254 R HA 0.248 4.586 4.340 -0.003 0.000 0.269 254 R C 1.136 177.462 176.300 0.044 0.000 1.076 254 R CA -0.197 55.986 56.100 0.138 0.000 1.160 254 R CB 0.905 31.254 30.300 0.080 0.000 1.054 254 R HN 0.068 nan 8.270 nan 0.000 0.507 255 K N 1.677 121.987 120.400 -0.151 0.000 2.020 255 K HA -0.188 4.131 4.320 -0.003 0.000 0.212 255 K C 1.072 177.602 176.600 -0.116 0.000 1.050 255 K CA 1.702 57.844 56.287 -0.242 0.000 0.929 255 K CB -0.045 32.203 32.500 -0.421 0.000 0.714 255 K HN 0.624 nan 8.250 nan 0.000 0.443 256 E N 1.871 122.020 120.200 -0.085 0.000 2.565 256 E HA -0.051 4.297 4.350 -0.003 0.000 0.212 256 E C -0.358 176.230 176.600 -0.020 0.000 1.341 256 E CA 0.453 56.822 56.400 -0.051 0.000 1.236 256 E CB -0.723 28.954 29.700 -0.038 0.000 1.246 256 E HN 0.282 nan 8.360 nan 0.000 0.446 257 S N -1.243 114.416 115.700 -0.067 0.000 2.684 257 S HA 0.099 4.567 4.470 -0.003 0.000 0.268 257 S C -0.290 174.166 174.600 -0.240 0.000 0.982 257 S CA -0.709 57.363 58.200 -0.213 0.000 0.949 257 S CB -0.456 62.613 63.200 -0.218 0.000 1.213 257 S HN 0.030 nan 8.310 nan 0.000 0.468 258 L N 0.626 121.575 121.223 -0.457 0.000 2.667 258 L HA 0.510 4.848 4.340 -0.003 0.000 0.232 258 L C 1.117 177.982 176.870 -0.008 0.000 1.138 258 L CA 0.449 55.174 54.840 -0.192 0.000 0.921 258 L CB -0.976 40.934 42.059 -0.248 0.000 1.180 258 L HN 0.672 nan 8.230 nan 0.000 0.487 259 F N -0.670 119.377 119.950 0.162 0.000 2.367 259 F HA 0.111 4.636 4.527 -0.003 0.000 0.298 259 F C 1.394 177.347 175.800 0.255 0.000 1.094 259 F CA 0.133 58.222 58.000 0.148 0.000 1.409 259 F CB -0.744 38.312 39.000 0.094 0.000 1.064 259 F HN 0.130 nan 8.300 nan 0.000 0.528 260 T N -1.945 112.829 114.554 0.367 0.000 2.864 260 T HA 0.744 5.092 4.350 -0.003 0.000 0.299 260 T C -0.814 173.754 174.700 -0.220 0.000 1.166 260 T CA -1.086 61.068 62.100 0.090 0.000 1.007 260 T CB 3.072 71.872 68.868 -0.113 0.000 1.219 260 T HN -0.177 nan 8.240 nan 0.000 0.506 261 R N 0.477 120.660 120.500 -0.529 0.000 2.584 261 R HA 0.396 4.735 4.340 -0.003 0.000 0.276 261 R C -1.985 173.940 176.300 -0.624 0.000 1.046 261 R CA -0.668 55.052 56.100 -0.632 0.000 0.906 261 R CB 1.711 31.355 30.300 -1.093 0.000 1.215 261 R HN 0.791 nan 8.270 nan 0.000 0.449 262 Y N 2.708 122.744 120.300 -0.439 0.000 2.331 262 Y HA 0.497 5.045 4.550 -0.003 0.000 0.338 262 Y C 0.684 176.394 175.900 -0.318 0.000 0.976 262 Y CA -0.551 57.295 58.100 -0.424 0.000 1.137 262 Y CB 1.281 39.413 38.460 -0.547 0.000 1.172 262 Y HN 0.329 nan 8.280 nan 0.000 0.478 263 I N 6.352 126.829 120.570 -0.155 0.000 2.330 263 I HA 0.316 4.484 4.170 -0.003 0.000 0.289 263 I C -2.466 173.654 176.117 0.005 0.000 1.001 263 I CA -2.395 58.843 61.300 -0.105 0.000 1.193 263 I CB 1.525 39.425 38.000 -0.166 0.000 1.345 263 I HN 0.323 nan 8.210 nan 0.000 0.461 264 P HA 0.079 nan 4.420 nan 0.000 0.262 264 P C -0.916 176.407 177.300 0.039 0.000 1.199 264 P CA 0.359 63.491 63.100 0.054 0.000 0.763 264 P CB 0.227 31.941 31.700 0.023 0.000 0.790 265 I N 2.531 123.132 120.570 0.052 0.000 2.466 265 I HA 0.342 4.510 4.170 -0.003 0.000 0.289 265 I C 0.452 176.582 176.117 0.021 0.000 1.026 265 I CA -1.646 59.668 61.300 0.023 0.000 1.078 265 I CB 1.309 39.319 38.000 0.015 0.000 1.249 265 I HN 0.270 nan 8.210 nan 0.000 0.429 266 A N 5.351 128.179 122.820 0.012 0.000 2.567 266 A HA 0.021 4.339 4.320 -0.003 0.000 0.240 266 A C 0.701 178.292 177.584 0.011 0.000 1.053 266 A CA 0.427 52.470 52.037 0.010 0.000 0.755 266 A CB -0.675 18.326 19.000 0.003 0.000 0.978 266 A HN 0.918 nan 8.150 nan 0.000 0.507 267 N N 1.523 120.231 118.700 0.013 0.000 2.596 267 N HA -0.201 4.537 4.740 -0.003 0.000 0.299 267 N C -0.506 175.017 175.510 0.022 0.000 1.361 267 N CA 0.780 53.839 53.050 0.014 0.000 0.708 267 N CB -0.493 37.996 38.487 0.003 0.000 1.039 267 N HN 0.838 nan 8.380 nan 0.000 0.496 268 N N -0.558 118.171 118.700 0.047 0.000 2.725 268 N HA -0.141 4.598 4.740 -0.003 0.000 0.280 268 N C -2.515 173.052 175.510 0.095 0.000 1.017 268 N CA 0.629 53.739 53.050 0.100 0.000 0.813 268 N CB -0.410 38.107 38.487 0.050 0.000 0.931 268 N HN 0.432 nan 8.380 nan 0.000 0.570 269 P HA -0.035 nan 4.420 nan 0.000 0.267 269 P C 0.354 177.758 177.300 0.173 0.000 1.200 269 P CA 0.395 63.547 63.100 0.086 0.000 0.772 269 P CB 1.117 32.845 31.700 0.047 0.000 0.855 270 H N 1.971 121.042 119.070 0.003 0.000 2.451 270 H HA 0.298 4.852 4.556 -0.003 0.000 0.240 270 H C 0.868 176.194 175.328 -0.002 0.000 1.071 270 H CA 0.842 56.889 56.048 -0.003 0.000 1.477 270 H CB -0.369 29.307 29.762 -0.144 0.000 1.376 270 H HN 0.497 nan 8.280 nan 0.000 0.549 271 G N 0.341 109.026 108.800 -0.191 0.000 2.305 271 G HA2 0.259 4.217 3.960 -0.003 0.000 0.243 271 G HA3 0.259 4.217 3.960 -0.003 0.000 0.243 271 G C -0.657 174.289 174.900 0.076 0.000 1.288 271 G CA 0.277 45.329 45.100 -0.079 0.000 0.901 271 G HN 0.557 nan 8.290 nan 0.000 0.516 272 C N 3.755 123.139 119.300 0.140 0.000 2.814 272 C HA 0.503 4.961 4.460 -0.003 0.000 0.269 272 C C -0.309 174.815 174.990 0.224 0.000 1.090 272 C CA -1.313 57.795 59.018 0.151 0.000 1.492 272 C CB -1.415 26.409 27.740 0.140 0.000 1.825 272 C HN 0.753 nan 8.230 nan 0.000 0.442 273 N N 3.688 122.553 118.700 0.275 0.000 2.372 273 N HA 0.577 5.316 4.740 -0.003 0.000 0.285 273 N C -0.628 175.115 175.510 0.389 0.000 1.008 273 N CA -0.425 52.864 53.050 0.397 0.000 0.880 273 N CB 1.477 40.269 38.487 0.509 0.000 1.239 273 N HN 0.532 nan 8.380 nan 0.000 0.484 274 M N 2.890 122.678 119.600 0.313 0.000 2.120 274 M HA 0.508 4.987 4.480 -0.003 0.000 0.354 274 M C -0.418 175.837 176.300 -0.076 0.000 1.287 274 M CA -0.493 54.903 55.300 0.161 0.000 1.103 274 M CB 0.464 33.229 32.600 0.275 0.000 1.623 274 M HN 0.670 nan 8.290 nan 0.000 0.471 275 A N 6.902 129.437 122.820 -0.476 0.000 2.366 275 A HA 0.502 4.820 4.320 -0.003 0.000 0.249 275 A C -1.935 175.430 177.584 -0.365 0.000 1.084 275 A CA -1.127 50.298 52.037 -1.020 0.000 0.794 275 A CB -0.453 18.004 19.000 -0.904 0.000 1.034 275 A HN 0.804 nan 8.150 nan 0.000 0.491 276 P HA -0.082 nan 4.420 nan 0.000 0.226 276 P C 0.286 177.351 177.300 -0.391 0.000 1.153 276 P CA 1.406 64.346 63.100 -0.265 0.000 0.777 276 P CB -0.027 31.618 31.700 -0.092 0.000 0.794 277 D N -0.447 119.776 120.400 -0.295 0.000 2.392 277 D HA -0.126 4.512 4.640 -0.003 0.000 0.228 277 D C 0.591 176.698 176.300 -0.321 0.000 1.003 277 D CA 0.397 54.246 54.000 -0.250 0.000 0.917 277 D CB -0.730 39.986 40.800 -0.140 0.000 0.890 277 D HN 0.048 nan 8.370 nan 0.000 0.532 278 K N -1.185 118.976 120.400 -0.399 0.000 3.500 278 K HA -0.273 4.046 4.320 -0.003 0.000 0.313 278 K C 0.800 177.292 176.600 -0.179 0.000 1.338 278 K CA 1.578 57.688 56.287 -0.294 0.000 0.963 278 K CB -1.473 30.824 32.500 -0.338 0.000 1.267 278 K HN 0.603 nan 8.250 nan 0.000 0.448 279 K N -0.873 119.333 120.400 -0.324 0.000 2.562 279 K HA 0.126 4.444 4.320 -0.003 0.000 0.218 279 K C -0.112 176.142 176.600 -0.577 0.000 1.374 279 K CA -0.453 55.558 56.287 -0.460 0.000 0.996 279 K CB 0.478 32.630 32.500 -0.580 0.000 1.127 279 K HN 0.061 nan 8.250 nan 0.000 0.603 280 H N 1.533 120.506 119.070 -0.161 0.000 2.511 280 H HA 0.318 4.872 4.556 -0.002 0.000 0.328 280 H C -1.301 173.930 175.328 -0.162 0.000 1.044 280 H CA -1.042 54.907 56.048 -0.164 0.000 1.212 280 H CB 1.937 31.619 29.762 -0.133 0.000 1.428 280 H HN 0.012 nan 8.280 nan 0.000 0.483 281 L N 3.700 124.889 121.223 -0.056 0.000 2.275 281 L HA 0.326 4.664 4.340 -0.003 0.000 0.288 281 L C -0.658 176.231 176.870 0.031 0.000 1.046 281 L CA -0.373 54.405 54.840 -0.104 0.000 0.805 281 L CB 0.488 42.325 42.059 -0.370 0.000 1.193 281 L HN 0.606 nan 8.230 nan 0.000 0.426 282 C N 4.805 124.205 119.300 0.167 0.000 2.303 282 C HA 0.703 5.161 4.460 -0.003 0.000 0.326 282 C C -0.115 174.990 174.990 0.191 0.000 1.285 282 C CA -0.978 58.196 59.018 0.260 0.000 1.675 282 C CB 0.795 28.833 27.740 0.498 0.000 2.289 282 C HN 0.578 nan 8.230 nan 0.000 0.512 283 V N 3.339 123.326 119.914 0.122 0.000 2.409 283 V HA 0.649 4.767 4.120 -0.003 0.000 0.291 283 V C 0.469 176.604 176.094 0.068 0.000 1.020 283 V CA -0.349 61.998 62.300 0.079 0.000 0.848 283 V CB 1.432 33.273 31.823 0.030 0.000 0.990 283 V HN 1.036 nan 8.190 nan 0.000 0.430 284 A N 3.287 126.146 122.820 0.065 0.000 2.366 284 A HA 0.602 4.920 4.320 -0.003 0.000 0.272 284 A C 1.333 178.931 177.584 0.023 0.000 1.135 284 A CA 0.315 52.374 52.037 0.038 0.000 0.804 284 A CB 0.722 19.733 19.000 0.019 0.000 1.064 284 A HN 1.137 nan 8.150 nan 0.000 0.499 285 G N 0.727 109.528 108.800 0.001 0.000 2.880 285 G HA2 0.138 4.096 3.960 -0.003 0.000 0.209 285 G HA3 0.138 4.096 3.960 -0.003 0.000 0.209 285 G C 0.999 175.894 174.900 -0.008 0.000 1.157 285 G CA 0.668 45.767 45.100 -0.002 0.000 0.779 285 G HN 1.070 nan 8.290 nan 0.000 0.539 286 K N -0.936 119.454 120.400 -0.017 0.000 9.541 286 K HA -0.357 3.962 4.320 -0.003 0.000 0.451 286 K C 1.851 178.428 176.600 -0.037 0.000 0.496 286 K CA 2.296 58.555 56.287 -0.047 0.000 1.598 286 K CB -1.399 31.046 32.500 -0.091 0.000 0.800 286 K HN 0.196 nan 8.250 nan 0.000 1.128 287 L N 0.644 121.843 121.223 -0.040 0.000 2.362 287 L HA -0.019 4.319 4.340 -0.003 0.000 0.219 287 L C 1.151 178.012 176.870 -0.015 0.000 1.134 287 L CA 0.789 55.613 54.840 -0.028 0.000 0.807 287 L CB -0.126 41.916 42.059 -0.028 0.000 0.927 287 L HN 0.275 nan 8.230 nan 0.000 0.447 288 S N 0.798 116.489 115.700 -0.015 0.000 2.429 288 S HA 0.309 4.778 4.470 -0.003 0.000 0.302 288 S C -1.991 172.595 174.600 -0.024 0.000 1.115 288 S CA -1.599 56.591 58.200 -0.016 0.000 1.095 288 S CB 1.149 64.340 63.200 -0.015 0.000 0.987 288 S HN -0.058 nan 8.310 nan 0.000 0.474 289 P HA 0.107 nan 4.420 nan 0.000 0.262 289 P C -0.109 177.149 177.300 -0.070 0.000 1.647 289 P CA 0.124 63.202 63.100 -0.038 0.000 0.865 289 P CB -0.982 30.700 31.700 -0.030 0.000 1.834 290 T N -3.750 110.759 114.554 -0.076 0.000 2.812 290 T HA 0.539 4.887 4.350 -0.003 0.000 0.294 290 T C -0.930 173.697 174.700 -0.121 0.000 1.159 290 T CA -0.804 61.225 62.100 -0.119 0.000 1.008 290 T CB 1.773 70.584 68.868 -0.095 0.000 1.289 290 T HN -0.200 nan 8.240 nan 0.000 0.514 291 V N 1.579 121.385 119.914 -0.180 0.000 2.447 291 V HA 0.480 4.598 4.120 -0.003 0.000 0.292 291 V C -0.108 175.925 176.094 -0.102 0.000 1.021 291 V CA -0.683 61.541 62.300 -0.126 0.000 0.850 291 V CB 1.653 33.358 31.823 -0.197 0.000 1.005 291 V HN 1.137 nan 8.190 nan 0.000 0.426 292 T N 4.879 119.409 114.554 -0.041 0.000 2.749 292 T HA 0.423 4.771 4.350 -0.003 0.000 0.295 292 T C -0.050 174.642 174.700 -0.013 0.000 0.936 292 T CA -0.166 61.900 62.100 -0.056 0.000 1.060 292 T CB 1.093 69.934 68.868 -0.045 0.000 0.904 292 T HN 0.348 nan 8.240 nan 0.000 0.500 293 V N 6.037 125.923 119.914 -0.047 0.000 2.370 293 V HA 0.435 4.553 4.120 -0.003 0.000 0.279 293 V C -0.088 175.975 176.094 -0.052 0.000 1.029 293 V CA -0.727 61.572 62.300 -0.002 0.000 0.870 293 V CB 0.811 32.642 31.823 0.013 0.000 0.984 293 V HN 0.703 nan 8.190 nan 0.000 0.451 294 L N 3.815 125.027 121.223 -0.019 0.000 2.346 294 L HA 0.558 4.896 4.340 -0.003 0.000 0.276 294 L C -0.035 176.783 176.870 -0.088 0.000 1.006 294 L CA -0.452 54.373 54.840 -0.026 0.000 0.817 294 L CB 1.882 43.972 42.059 0.053 0.000 1.272 294 L HN 0.500 nan 8.230 nan 0.000 0.421 295 D N 1.696 122.020 120.400 -0.125 0.000 2.380 295 D HA 0.099 4.737 4.640 -0.003 0.000 0.230 295 D C 1.079 176.987 176.300 -0.653 0.000 1.154 295 D CA -0.284 53.582 54.000 -0.223 0.000 0.859 295 D CB 1.805 42.552 40.800 -0.088 0.000 1.045 295 D HN 0.387 nan 8.370 nan 0.000 0.495 296 V N 2.230 121.617 119.914 -0.878 0.000 2.828 296 V HA -0.184 3.935 4.120 -0.003 0.000 0.260 296 V C 1.710 177.290 176.094 -0.855 0.000 1.101 296 V CA 1.621 63.028 62.300 -1.488 0.000 1.123 296 V CB -1.154 30.257 31.823 -0.687 0.000 0.704 296 V HN 0.445 nan 8.190 nan 0.000 0.493 297 T N 0.314 114.616 114.554 -0.420 0.000 3.035 297 T HA 0.021 4.369 4.350 -0.003 0.000 0.268 297 T C 1.683 176.328 174.700 -0.092 0.000 1.109 297 T CA 1.189 63.197 62.100 -0.154 0.000 1.119 297 T CB -0.292 68.509 68.868 -0.111 0.000 0.900 297 T HN 0.576 nan 8.240 nan 0.000 0.503 298 R N -0.167 120.223 120.500 -0.183 0.000 2.388 298 R HA 0.303 4.641 4.340 -0.003 0.000 0.247 298 R C 1.151 177.545 176.300 0.157 0.000 0.931 298 R CA -0.060 56.035 56.100 -0.008 0.000 1.082 298 R CB -0.061 30.238 30.300 -0.003 0.000 1.135 298 R HN 0.465 nan 8.270 nan 0.000 0.525 299 F N 1.163 121.047 119.950 -0.112 0.000 2.416 299 F HA -0.114 4.411 4.527 -0.004 0.000 0.296 299 F C 1.912 177.793 175.800 0.136 0.000 1.099 299 F CA 0.208 58.073 58.000 -0.224 0.000 1.427 299 F CB 0.170 38.603 39.000 -0.945 0.000 1.079 299 F HN 0.126 nan 8.300 nan 0.000 0.536 300 D N 1.028 121.728 120.400 0.501 0.000 2.144 300 D HA -0.182 4.456 4.640 -0.003 0.000 0.199 300 D C 1.984 178.603 176.300 0.531 0.000 0.984 300 D CA 1.162 55.545 54.000 0.639 0.000 0.834 300 D CB -0.854 40.225 40.800 0.466 0.000 0.955 300 D HN 0.185 nan 8.370 nan 0.000 0.465 301 A N 0.979 123.996 122.820 0.328 0.000 1.858 301 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 301 A C 2.504 180.199 177.584 0.184 0.000 1.190 301 A CA 1.759 53.934 52.037 0.230 0.000 0.617 301 A CB -0.980 18.106 19.000 0.144 0.000 0.827 301 A HN 0.167 nan 8.150 nan 0.000 0.443 302 V N -1.396 118.594 119.914 0.127 0.000 2.688 302 V HA -0.244 3.874 4.120 -0.003 0.000 0.256 302 V C 2.160 178.171 176.094 -0.139 0.000 1.084 302 V CA 1.917 64.195 62.300 -0.036 0.000 1.103 302 V CB -0.976 30.764 31.823 -0.138 0.000 0.688 302 V HN 0.548 nan 8.190 nan 0.000 0.480 303 F N -1.598 118.339 119.950 -0.022 0.000 2.220 303 F HA 0.054 4.579 4.527 -0.003 0.000 0.290 303 F C 1.945 177.514 175.800 -0.385 0.000 1.080 303 F CA 1.298 59.163 58.000 -0.224 0.000 1.318 303 F CB -0.021 38.839 39.000 -0.233 0.000 1.063 303 F HN 0.122 nan 8.300 nan 0.000 0.498 304 Y N -1.603 118.846 120.300 0.249 0.000 2.444 304 Y HA 0.201 4.749 4.550 -0.003 0.000 0.252 304 Y C 1.126 177.077 175.900 0.084 0.000 1.091 304 Y CA -0.044 58.142 58.100 0.143 0.000 1.276 304 Y CB -0.058 38.481 38.460 0.132 0.000 1.170 304 Y HN -0.038 nan 8.280 nan 0.000 0.517 305 E N 0.431 120.759 120.200 0.214 0.000 2.499 305 E HA 0.050 4.398 4.350 -0.003 0.000 0.199 305 E C -0.122 176.517 176.600 0.065 0.000 1.016 305 E CA -0.183 56.294 56.400 0.127 0.000 0.933 305 E CB -0.086 29.687 29.700 0.123 0.000 1.050 305 E HN 0.247 nan 8.360 nan 0.000 0.462 306 N N 0.942 119.662 118.700 0.034 0.000 2.710 306 N HA -0.247 4.491 4.740 -0.003 0.000 0.249 306 N C -0.609 174.895 175.510 -0.011 0.000 1.059 306 N CA 0.671 53.715 53.050 -0.010 0.000 0.720 306 N CB -0.799 37.684 38.487 -0.007 0.000 0.983 306 N HN 0.356 nan 8.380 nan 0.000 0.544 310 R N 1.047 121.534 120.500 -0.022 0.000 2.323 310 R HA 0.083 4.421 4.340 -0.003 0.000 0.198 310 R C 1.383 177.703 176.300 0.033 0.000 0.988 310 R CA 1.196 57.300 56.100 0.006 0.000 1.041 310 R CB -0.141 30.170 30.300 0.017 0.000 0.926 310 R HN 0.430 nan 8.270 nan 0.000 0.476 311 S N -0.473 115.245 115.700 0.031 0.000 2.522 311 S HA 0.017 4.485 4.470 -0.003 0.000 0.227 311 S C 1.835 176.471 174.600 0.059 0.000 0.986 311 S CA 0.573 58.803 58.200 0.050 0.000 0.929 311 S CB 0.390 63.614 63.200 0.040 0.000 0.769 311 S HN 0.293 nan 8.310 nan 0.000 0.529 312 A N 1.017 123.877 122.820 0.067 0.000 2.208 312 A HA 0.453 4.771 4.320 -0.003 0.000 0.209 312 A C 0.774 178.382 177.584 0.040 0.000 1.161 312 A CA -0.027 52.065 52.037 0.091 0.000 0.782 312 A CB -0.301 18.854 19.000 0.258 0.000 0.816 312 A HN 0.401 nan 8.150 nan 0.000 0.477 313 V N 0.779 120.703 119.914 0.017 0.000 2.508 313 V HA 0.139 4.257 4.120 -0.003 0.000 0.281 313 V C 0.889 176.918 176.094 -0.107 0.000 1.041 313 V CA 0.291 62.551 62.300 -0.066 0.000 1.016 313 V CB 1.314 33.092 31.823 -0.075 0.000 0.984 313 V HN 0.184 nan 8.190 nan 0.000 0.478 314 V N 2.929 122.715 119.914 -0.213 0.000 3.432 314 V HA 0.678 4.796 4.120 -0.003 0.000 0.298 314 V C 0.386 176.221 176.094 -0.431 0.000 1.464 314 V CA 0.635 62.827 62.300 -0.179 0.000 1.046 314 V CB 0.033 31.827 31.823 -0.048 0.000 0.887 314 V HN 1.005 nan 8.190 nan 0.000 0.441 315 A N 0.272 122.641 122.820 -0.753 0.000 2.581 315 A HA 0.744 5.062 4.320 -0.003 0.000 0.294 315 A C -0.857 176.407 177.584 -0.533 0.000 1.035 315 A CA -0.303 51.321 52.037 -0.689 0.000 0.684 315 A CB 1.377 20.249 19.000 -0.213 0.000 1.282 315 A HN 0.132 nan 8.150 nan 0.000 0.417 316 E N 1.164 121.154 120.200 -0.350 0.000 3.124 316 E HA 0.317 4.666 4.350 -0.003 0.000 0.331 316 E C -2.862 173.663 176.600 -0.124 0.000 1.139 316 E CA -1.084 55.199 56.400 -0.195 0.000 0.949 316 E CB 0.770 30.389 29.700 -0.134 0.000 1.423 316 E HN 0.465 nan 8.360 nan 0.000 0.388 317 P HA 0.024 nan 4.420 nan 0.000 0.271 317 P C -0.772 176.386 177.300 -0.237 0.000 1.216 317 P CA -0.069 62.897 63.100 -0.224 0.000 0.771 317 P CB 0.622 32.094 31.700 -0.380 0.000 0.864 318 E N 2.877 122.984 120.200 -0.154 0.000 1.996 318 E HA 0.100 4.448 4.350 -0.003 0.000 0.280 318 E C 0.134 176.636 176.600 -0.163 0.000 1.092 318 E CA -0.116 56.206 56.400 -0.130 0.000 0.862 318 E CB -0.158 29.498 29.700 -0.072 0.000 1.066 318 E HN 0.415 nan 8.360 nan 0.000 0.396 319 L N 3.471 124.568 121.223 -0.209 0.000 2.357 319 L HA 0.426 4.764 4.340 -0.003 0.000 0.211 319 L C 1.110 177.916 176.870 -0.108 0.000 1.075 319 L CA 0.438 55.150 54.840 -0.214 0.000 0.830 319 L CB 0.266 42.112 42.059 -0.354 0.000 0.996 319 L HN 0.677 nan 8.230 nan 0.000 0.467 320 G N -0.326 108.427 108.800 -0.077 0.000 2.337 320 G HA2 0.185 4.143 3.960 -0.003 0.000 0.298 320 G HA3 0.185 4.143 3.960 -0.003 0.000 0.298 320 G C -1.501 173.392 174.900 -0.013 0.000 1.335 320 G CA -1.019 44.061 45.100 -0.032 0.000 0.875 320 G HN -0.120 nan 8.290 nan 0.000 0.579 321 L N 1.317 122.546 121.223 0.010 0.000 2.369 321 L HA 0.457 4.795 4.340 -0.003 0.000 0.279 321 L C 1.411 178.318 176.870 0.062 0.000 1.108 321 L CA 0.919 55.776 54.840 0.029 0.000 0.852 321 L CB 0.594 42.674 42.059 0.035 0.000 1.169 321 L HN 1.936 nan 8.230 nan 0.000 0.452 322 G N 3.618 112.453 108.800 0.059 0.000 2.255 322 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.239 322 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.239 322 G C -2.568 172.380 174.900 0.081 0.000 1.083 322 G CA -1.052 44.104 45.100 0.093 0.000 0.826 322 G HN 0.438 nan 8.290 nan 0.000 0.493 323 P HA 0.371 nan 4.420 nan 0.000 0.271 323 P C 0.995 178.302 177.300 0.011 0.000 1.226 323 P CA -0.040 63.079 63.100 0.031 0.000 0.765 323 P CB 0.833 32.531 31.700 -0.003 0.000 0.835 324 L N 2.019 123.253 121.223 0.019 0.000 2.600 324 L HA 0.243 4.581 4.340 -0.003 0.000 0.213 324 L C 0.805 177.464 176.870 -0.352 0.000 1.045 324 L CA 0.459 55.239 54.840 -0.100 0.000 0.863 324 L CB 0.071 42.096 42.059 -0.057 0.000 1.189 324 L HN 0.470 nan 8.230 nan 0.000 0.484 325 H N -0.566 118.590 119.070 0.142 0.000 2.977 325 H HA 0.486 5.040 4.556 -0.003 0.000 0.350 325 H C -0.989 174.407 175.328 0.113 0.000 1.238 325 H CA -0.378 55.734 56.048 0.106 0.000 1.124 325 H CB 2.213 32.015 29.762 0.066 0.000 1.866 325 H HN -0.102 nan 8.280 nan 0.000 0.550 326 T N -1.166 113.518 114.554 0.218 0.000 2.916 326 T HA 0.813 5.161 4.350 -0.003 0.000 0.298 326 T C -0.621 173.910 174.700 -0.283 0.000 1.031 326 T CA -0.891 61.210 62.100 0.000 0.000 0.993 326 T CB 2.078 70.949 68.868 0.006 0.000 1.045 326 T HN 0.746 nan 8.240 nan 0.000 0.454 327 A N 2.227 124.795 122.820 -0.420 0.000 2.423 327 A HA 0.942 5.260 4.320 -0.003 0.000 0.304 327 A C -1.407 175.808 177.584 -0.615 0.000 1.104 327 A CA -1.014 50.779 52.037 -0.407 0.000 0.757 327 A CB 1.075 20.038 19.000 -0.061 0.000 1.313 327 A HN 0.760 nan 8.150 nan 0.000 0.423 328 F N 0.484 120.550 119.950 0.193 0.000 2.576 328 F HA 0.515 5.040 4.527 -0.004 0.000 0.313 328 F C 0.088 175.977 175.800 0.149 0.000 1.078 328 F CA -0.839 57.269 58.000 0.179 0.000 0.921 328 F CB 1.902 40.958 39.000 0.093 0.000 1.232 328 F HN 0.714 nan 8.300 nan 0.000 0.459 329 D N -0.043 120.576 120.400 0.365 0.000 2.567 329 D HA 0.453 5.091 4.640 -0.003 0.000 0.275 329 D C 0.950 177.349 176.300 0.165 0.000 1.195 329 D CA -0.697 53.431 54.000 0.214 0.000 1.087 329 D CB 0.442 41.372 40.800 0.217 0.000 1.165 329 D HN 0.627 nan 8.370 nan 0.000 0.609 330 G N -1.664 107.200 108.800 0.107 0.000 3.284 330 G HA2 0.035 3.994 3.960 -0.003 0.000 0.236 330 G HA3 0.035 3.994 3.960 -0.003 0.000 0.236 330 G C 0.728 175.658 174.900 0.051 0.000 1.158 330 G CA -0.351 44.791 45.100 0.070 0.000 0.774 330 G HN 0.284 nan 8.290 nan 0.000 0.545 331 R N -0.420 120.118 120.500 0.064 0.000 2.509 331 R HA 0.314 4.652 4.340 -0.003 0.000 0.300 331 R C 1.514 177.827 176.300 0.022 0.000 0.985 331 R CA 0.403 56.527 56.100 0.040 0.000 1.092 331 R CB 0.694 31.021 30.300 0.045 0.000 1.237 331 R HN 0.217 nan 8.270 nan 0.000 0.546 332 G N 0.788 109.604 108.800 0.025 0.000 2.143 332 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.249 332 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.249 332 G C -0.291 174.579 174.900 -0.050 0.000 0.981 332 G CA -0.240 44.855 45.100 -0.008 0.000 0.665 332 G HN 0.284 nan 8.290 nan 0.000 0.528 333 N N 0.522 119.204 118.700 -0.031 0.000 2.508 333 N HA 0.706 5.444 4.740 -0.003 0.000 0.285 333 N C 0.124 175.479 175.510 -0.258 0.000 1.144 333 N CA 0.557 53.485 53.050 -0.203 0.000 0.978 333 N CB 1.727 40.089 38.487 -0.208 0.000 1.180 333 N HN 0.724 nan 8.380 nan 0.000 0.484 334 A N 1.293 123.669 122.820 -0.740 0.000 2.365 334 A HA 0.669 4.987 4.320 -0.003 0.000 0.318 334 A C -1.698 175.338 177.584 -0.914 0.000 1.091 334 A CA -0.542 51.003 52.037 -0.819 0.000 0.763 334 A CB 0.699 18.852 19.000 -1.412 0.000 1.248 334 A HN 0.601 nan 8.150 nan 0.000 0.442 335 Y N 0.857 120.975 120.300 -0.303 0.000 2.326 335 Y HA 0.536 5.085 4.550 -0.002 0.000 0.331 335 Y C 0.677 176.615 175.900 0.063 0.000 0.962 335 Y CA -0.487 57.588 58.100 -0.041 0.000 1.167 335 Y CB 2.206 40.645 38.460 -0.036 0.000 1.148 335 Y HN 0.704 nan 8.280 nan 0.000 0.463 336 T N -0.921 113.836 114.554 0.337 0.000 2.856 336 T HA 0.647 4.995 4.350 -0.003 0.000 0.283 336 T C -0.159 174.670 174.700 0.216 0.000 1.008 336 T CA -1.020 61.253 62.100 0.288 0.000 0.997 336 T CB 1.341 70.405 68.868 0.327 0.000 0.992 336 T HN 0.544 nan 8.240 nan 0.000 0.454 337 S N 3.263 119.081 115.700 0.197 0.000 2.537 337 S HA 0.571 5.039 4.470 -0.003 0.000 0.275 337 S C -0.168 174.521 174.600 0.148 0.000 1.272 337 S CA -1.032 57.274 58.200 0.176 0.000 1.050 337 S CB 0.159 63.487 63.200 0.214 0.000 0.961 337 S HN 0.723 nan 8.310 nan 0.000 0.496 338 L N 3.997 125.294 121.223 0.123 0.000 2.313 338 L HA 0.400 4.739 4.340 -0.003 0.000 0.273 338 L C 0.609 177.558 176.870 0.132 0.000 1.028 338 L CA -0.618 54.288 54.840 0.110 0.000 0.871 338 L CB 0.556 42.654 42.059 0.065 0.000 1.242 338 L HN 0.789 nan 8.230 nan 0.000 0.434 339 F N 2.512 122.482 119.950 0.033 0.000 2.065 339 F HA -0.268 4.257 4.527 -0.004 0.000 0.298 339 F C 1.724 177.559 175.800 0.059 0.000 1.112 339 F CA 2.013 60.038 58.000 0.040 0.000 1.212 339 F CB 0.244 39.248 39.000 0.007 0.000 0.975 339 F HN 0.366 nan 8.300 nan 0.000 0.476 340 L N 0.009 121.352 121.223 0.201 0.000 2.027 340 L HA -0.191 4.147 4.340 -0.003 0.000 0.206 340 L C 2.029 178.914 176.870 0.025 0.000 1.074 340 L CA 1.711 56.615 54.840 0.106 0.000 0.745 340 L CB -1.031 41.111 42.059 0.138 0.000 0.898 340 L HN 0.076 nan 8.230 nan 0.000 0.433 341 D N -1.030 119.389 120.400 0.032 0.000 2.317 341 D HA -0.075 4.563 4.640 -0.003 0.000 0.211 341 D C 0.999 177.301 176.300 0.004 0.000 0.966 341 D CA 0.862 54.872 54.000 0.017 0.000 0.876 341 D CB 0.117 40.929 40.800 0.021 0.000 0.927 341 D HN 0.220 nan 8.370 nan 0.000 0.519 342 S N 0.210 115.900 115.700 -0.016 0.000 3.697 342 S HA -0.204 4.264 4.470 -0.003 0.000 0.388 342 S C -0.247 174.333 174.600 -0.034 0.000 0.941 342 S CA 0.506 58.685 58.200 -0.035 0.000 1.247 342 S CB -1.231 61.976 63.200 0.012 0.000 0.904 342 S HN 0.389 nan 8.310 nan 0.000 0.518 343 Q N -0.296 119.502 119.800 -0.004 0.000 2.626 343 Q HA 0.720 5.058 4.340 -0.003 0.000 0.300 343 Q C -1.196 174.834 176.000 0.050 0.000 0.988 343 Q CA -1.084 54.722 55.803 0.005 0.000 0.761 343 Q CB 2.053 30.799 28.738 0.015 0.000 1.494 343 Q HN 0.232 nan 8.270 nan 0.000 0.439 344 V N 1.375 121.332 119.914 0.072 0.000 2.444 344 V HA 0.386 4.504 4.120 -0.003 0.000 0.294 344 V C -0.776 175.403 176.094 0.142 0.000 1.022 344 V CA -0.659 61.718 62.300 0.130 0.000 0.850 344 V CB 1.742 33.657 31.823 0.155 0.000 0.992 344 V HN 0.480 nan 8.190 nan 0.000 0.426 345 V N 5.298 125.310 119.914 0.164 0.000 2.370 345 V HA 0.405 4.523 4.120 -0.003 0.000 0.283 345 V C 0.164 176.398 176.094 0.233 0.000 1.023 345 V CA -0.757 61.640 62.300 0.162 0.000 0.857 345 V CB 1.609 33.495 31.823 0.105 0.000 0.985 345 V HN 0.840 nan 8.190 nan 0.000 0.443 346 K N 6.657 127.134 120.400 0.128 0.000 2.227 346 K HA 0.467 4.785 4.320 -0.003 0.000 0.280 346 K C -1.199 175.452 176.600 0.085 0.000 1.041 346 K CA -0.540 55.693 56.287 -0.090 0.000 0.905 346 K CB 1.045 33.461 32.500 -0.140 0.000 1.068 346 K HN 0.813 nan 8.250 nan 0.000 0.470 347 W N 2.765 123.911 121.300 -0.256 0.000 3.167 347 W HA 0.327 4.986 4.660 -0.002 0.000 0.324 347 W C -1.598 174.843 176.519 -0.129 0.000 1.230 347 W CA -1.017 56.243 57.345 -0.142 0.000 1.184 347 W CB 0.162 29.570 29.460 -0.086 0.000 1.414 347 W HN 0.445 nan 8.180 nan 0.000 0.551 348 N N 1.973 120.689 118.700 0.027 0.000 2.426 348 N HA 0.242 4.980 4.740 -0.003 0.000 0.275 348 N C 0.953 176.445 175.510 -0.030 0.000 1.019 348 N CA -0.260 52.732 53.050 -0.097 0.000 0.941 348 N CB 1.333 39.805 38.487 -0.025 0.000 1.123 348 N HN 0.517 nan 8.380 nan 0.000 0.486 349 I N 2.987 123.433 120.570 -0.208 0.000 2.163 349 I HA -0.296 3.872 4.170 -0.003 0.000 0.243 349 I C 1.590 177.677 176.117 -0.051 0.000 1.085 349 I CA 1.331 62.554 61.300 -0.128 0.000 1.347 349 I CB -0.051 37.820 38.000 -0.215 0.000 1.044 349 I HN 0.576 nan 8.210 nan 0.000 0.408 350 E N 1.087 121.250 120.200 -0.063 0.000 2.058 350 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 350 E C 1.787 178.391 176.600 0.006 0.000 0.997 350 E CA 1.558 57.935 56.400 -0.038 0.000 0.801 350 E CB -0.293 29.399 29.700 -0.013 0.000 0.746 350 E HN 0.433 nan 8.360 nan 0.000 0.450 351 D N 0.183 120.603 120.400 0.034 0.000 2.117 351 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 351 D C 1.872 178.220 176.300 0.080 0.000 0.987 351 D CA 1.474 55.507 54.000 0.055 0.000 0.829 351 D CB -0.469 40.368 40.800 0.061 0.000 0.961 351 D HN 0.224 nan 8.370 nan 0.000 0.460 352 A N 0.716 123.612 122.820 0.127 0.000 1.940 352 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 352 A C 2.352 179.993 177.584 0.095 0.000 1.176 352 A CA 0.990 53.109 52.037 0.137 0.000 0.631 352 A CB -0.744 18.411 19.000 0.258 0.000 0.814 352 A HN 0.221 nan 8.150 nan 0.000 0.446 353 I N -1.028 119.575 120.570 0.055 0.000 2.226 353 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 353 I C 2.783 178.961 176.117 0.102 0.000 1.100 353 I CA 1.368 62.696 61.300 0.047 0.000 1.374 353 I CB -0.362 37.619 38.000 -0.032 0.000 1.057 353 I HN 0.320 nan 8.210 nan 0.000 0.413 354 R N 0.774 121.315 120.500 0.069 0.000 2.081 354 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 354 R C 2.453 178.794 176.300 0.068 0.000 1.131 354 R CA 1.445 57.582 56.100 0.060 0.000 0.960 354 R CB -0.471 29.853 30.300 0.041 0.000 0.856 354 R HN 0.347 nan 8.270 nan 0.000 0.436 355 A N 0.437 123.304 122.820 0.078 0.000 1.933 355 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 355 A C 1.942 179.582 177.584 0.094 0.000 1.175 355 A CA 1.088 53.166 52.037 0.070 0.000 0.628 355 A CB -0.631 18.410 19.000 0.067 0.000 0.814 355 A HN 0.410 nan 8.150 nan 0.000 0.444 356 Y N 0.608 120.904 120.300 -0.006 0.000 2.224 356 Y HA -0.054 4.495 4.550 -0.002 0.000 0.289 356 Y C 2.571 178.466 175.900 -0.007 0.000 1.146 356 Y CA 0.910 59.003 58.100 -0.010 0.000 1.182 356 Y CB -0.484 37.969 38.460 -0.010 0.000 0.983 356 Y HN 0.299 nan 8.280 nan 0.000 0.524 357 A N -0.913 121.932 122.820 0.042 0.000 2.121 357 A HA 0.192 4.510 4.320 -0.003 0.000 0.218 357 A C 2.036 179.579 177.584 -0.067 0.000 1.154 357 A CA 1.522 53.540 52.037 -0.032 0.000 0.679 357 A CB -1.120 17.897 19.000 0.028 0.000 0.795 357 A HN 0.906 nan 8.150 nan 0.000 0.458 358 G N -1.487 107.283 108.800 -0.050 0.000 2.260 358 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.179 358 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.179 358 G C -0.110 174.779 174.900 -0.019 0.000 1.002 358 G CA 0.030 45.101 45.100 -0.048 0.000 0.677 358 G HN 0.523 nan 8.290 nan 0.000 0.486 359 E N 0.799 120.998 120.200 -0.003 0.000 2.392 359 E HA 0.265 4.614 4.350 -0.003 0.000 0.264 359 E C 0.287 176.891 176.600 0.007 0.000 1.024 359 E CA -0.037 56.366 56.400 0.005 0.000 0.903 359 E CB 0.826 30.534 29.700 0.014 0.000 0.963 359 E HN 0.249 nan 8.360 nan 0.000 0.432 360 K N 3.298 123.701 120.400 0.005 0.000 2.111 360 K HA 0.184 4.502 4.320 -0.003 0.000 0.249 360 K C -1.275 175.332 176.600 0.012 0.000 1.157 360 K CA -0.133 56.157 56.287 0.006 0.000 1.048 360 K CB 0.180 32.682 32.500 0.003 0.000 1.498 360 K HN 0.224 nan 8.250 nan 0.000 0.344 361 V N 2.849 122.773 119.914 0.017 0.000 2.851 361 V HA 0.238 4.356 4.120 -0.003 0.000 0.307 361 V C -1.740 174.371 176.094 0.028 0.000 1.129 361 V CA -0.965 61.349 62.300 0.022 0.000 0.932 361 V CB 1.975 33.814 31.823 0.026 0.000 1.024 361 V HN 0.635 nan 8.190 nan 0.000 0.426 362 D N 7.751 128.168 120.400 0.028 0.000 2.316 362 D HA 0.430 5.068 4.640 -0.003 0.000 0.245 362 D C -1.412 174.917 176.300 0.049 0.000 1.171 362 D CA -1.732 52.286 54.000 0.031 0.000 0.856 362 D CB 2.329 43.143 40.800 0.024 0.000 1.090 362 D HN 0.498 nan 8.370 nan 0.000 0.476 363 P HA -0.012 nan 4.420 nan 0.000 0.220 363 P C 0.816 178.208 177.300 0.153 0.000 1.152 363 P CA 0.331 63.503 63.100 0.121 0.000 0.812 363 P CB 0.531 32.312 31.700 0.135 0.000 0.792 364 I N 0.689 121.318 120.570 0.099 0.000 2.556 364 I HA 0.020 4.188 4.170 -0.003 0.000 0.284 364 I C 1.566 177.729 176.117 0.077 0.000 1.114 364 I CA 0.041 61.402 61.300 0.101 0.000 1.418 364 I CB 0.605 38.629 38.000 0.041 0.000 1.394 364 I HN -0.185 nan 8.210 nan 0.000 0.552 365 K N 2.971 123.416 120.400 0.076 0.000 2.399 365 K HA 0.275 4.593 4.320 -0.003 0.000 0.196 365 K C -0.277 176.349 176.600 0.044 0.000 1.117 365 K CA 0.306 56.620 56.287 0.045 0.000 0.965 365 K CB 0.247 32.760 32.500 0.022 0.000 0.983 365 K HN 0.651 nan 8.250 nan 0.000 0.531 366 D N -0.461 119.971 120.400 0.053 0.000 2.742 366 D HA 0.272 4.911 4.640 -0.003 0.000 0.262 366 D C -1.759 174.582 176.300 0.068 0.000 1.240 366 D CA -0.424 53.610 54.000 0.058 0.000 0.752 366 D CB 1.222 42.060 40.800 0.064 0.000 1.290 366 D HN -0.229 nan 8.370 nan 0.000 0.420 367 K N 1.386 121.823 120.400 0.062 0.000 2.507 367 K HA 0.555 4.873 4.320 -0.003 0.000 0.251 367 K C -1.456 175.176 176.600 0.055 0.000 0.943 367 K CA -0.936 55.388 56.287 0.061 0.000 0.794 367 K CB 2.361 34.886 32.500 0.043 0.000 1.188 367 K HN 0.327 nan 8.250 nan 0.000 0.428 368 L N 2.694 123.953 121.223 0.059 0.000 2.333 368 L HA 0.362 4.700 4.340 -0.003 0.000 0.280 368 L C -0.970 175.896 176.870 -0.006 0.000 1.004 368 L CA -0.272 54.592 54.840 0.041 0.000 0.820 368 L CB 1.404 43.503 42.059 0.067 0.000 1.247 368 L HN 0.489 nan 8.230 nan 0.000 0.416 369 D N 4.912 125.283 120.400 -0.047 0.000 2.346 369 D HA 0.216 4.854 4.640 -0.003 0.000 0.260 369 D C 0.233 176.332 176.300 -0.335 0.000 1.252 369 D CA 0.193 54.106 54.000 -0.146 0.000 0.895 369 D CB 1.145 41.868 40.800 -0.129 0.000 1.097 369 D HN 0.419 nan 8.370 nan 0.000 0.489 370 V N 0.986 120.720 119.914 -0.299 0.000 3.295 370 V HA 0.231 4.350 4.120 -0.003 0.000 0.308 370 V C 0.602 176.278 176.094 -0.697 0.000 1.068 370 V CA -0.546 61.546 62.300 -0.347 0.000 1.062 370 V CB 1.260 33.010 31.823 -0.121 0.000 1.162 370 V HN 0.476 nan 8.190 nan 0.000 0.456 371 H N 2.309 121.167 119.070 -0.352 0.000 2.638 371 H HA 0.383 4.938 4.556 -0.003 0.000 0.242 371 H C -1.348 173.390 175.328 -0.983 0.000 1.610 371 H CA -0.055 55.434 56.048 -0.932 0.000 1.275 371 H CB -0.493 28.721 29.762 -0.912 0.000 1.583 371 H HN 0.780 nan 8.280 nan 0.000 0.556 372 Y N -0.656 119.671 120.300 0.045 0.000 2.915 372 Y HA -0.199 4.349 4.550 -0.004 0.000 0.051 372 Y C 0.097 176.027 175.900 0.050 0.000 2.231 372 Y CA -0.734 57.413 58.100 0.077 0.000 1.112 372 Y CB -2.408 36.151 38.460 0.164 0.000 1.806 372 Y HN 0.562 nan 8.280 nan 0.000 0.298 373 Q N -1.962 117.815 119.800 -0.038 0.000 2.418 373 Q HA -0.104 4.234 4.340 -0.003 0.000 0.340 373 Q C -2.601 173.273 176.000 -0.210 0.000 1.428 373 Q CA 1.072 56.586 55.803 -0.482 0.000 0.874 373 Q CB -0.660 27.639 28.738 -0.732 0.000 1.094 373 Q HN 0.488 nan 8.270 nan 0.000 0.334 374 P HA 0.325 nan 4.420 nan 0.000 0.280 374 P C 0.315 177.783 177.300 0.280 0.000 1.244 374 P CA 0.239 63.407 63.100 0.112 0.000 0.784 374 P CB 1.801 33.555 31.700 0.091 0.000 0.913 375 G N 2.446 111.419 108.800 0.289 0.000 2.727 375 G HA2 0.128 4.086 3.960 -0.003 0.000 0.212 375 G HA3 0.128 4.086 3.960 -0.003 0.000 0.212 375 G C 0.083 175.226 174.900 0.405 0.000 2.076 375 G CA 0.050 45.368 45.100 0.363 0.000 0.744 375 G HN 0.535 nan 8.290 nan 0.000 0.775 376 H N 0.476 119.737 119.070 0.319 0.000 2.679 376 H HA 0.470 5.024 4.556 -0.003 0.000 0.369 376 H C -0.099 175.286 175.328 0.095 0.000 1.178 376 H CA 0.622 56.724 56.048 0.089 0.000 1.419 376 H CB 1.357 31.071 29.762 -0.080 0.000 1.458 376 H HN 0.438 nan 8.280 nan 0.000 0.605 377 L N 0.082 121.430 121.223 0.209 0.000 2.506 377 L HA 0.685 5.024 4.340 -0.003 0.000 0.257 377 L C -1.433 175.483 176.870 0.078 0.000 0.964 377 L CA -0.983 53.934 54.840 0.128 0.000 0.836 377 L CB 2.513 44.660 42.059 0.146 0.000 1.384 377 L HN 0.349 nan 8.230 nan 0.000 0.410 378 K N 1.315 121.729 120.400 0.023 0.000 2.546 378 K HA 0.678 4.997 4.320 -0.003 0.000 0.264 378 K C -0.874 175.723 176.600 -0.004 0.000 0.937 378 K CA 0.057 56.352 56.287 0.014 0.000 0.833 378 K CB 2.301 34.792 32.500 -0.015 0.000 1.378 378 K HN 0.935 nan 8.250 nan 0.000 0.432 379 T N -0.913 113.647 114.554 0.009 0.000 2.927 379 T HA 0.484 4.832 4.350 -0.003 0.000 0.281 379 T C -0.162 174.554 174.700 0.026 0.000 0.998 379 T CA -0.917 61.175 62.100 -0.013 0.000 1.019 379 T CB 1.164 70.011 68.868 -0.035 0.000 1.061 379 T HN 0.204 nan 8.240 nan 0.000 0.518 380 V N 3.691 123.591 119.914 -0.023 0.000 2.493 380 V HA 0.033 4.151 4.120 -0.003 0.000 0.292 380 V C 1.385 177.500 176.094 0.036 0.000 1.016 380 V CA 0.210 62.456 62.300 -0.090 0.000 1.097 380 V CB -0.950 30.631 31.823 -0.403 0.000 0.947 380 V HN 1.047 nan 8.190 nan 0.000 0.479 381 M N 2.599 122.294 119.600 0.158 0.000 2.703 381 M HA -0.240 4.238 4.480 -0.003 0.000 0.186 381 M C 1.546 177.956 176.300 0.184 0.000 0.582 381 M CA 1.077 56.526 55.300 0.248 0.000 0.578 381 M CB -1.784 30.940 32.600 0.208 0.000 2.115 381 M HN 0.831 nan 8.290 nan 0.000 0.611 382 G N 0.561 109.482 108.800 0.201 0.000 2.499 382 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.221 382 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.221 382 G C 0.975 176.076 174.900 0.336 0.000 1.109 382 G CA 1.098 46.347 45.100 0.248 0.000 0.749 382 G HN 0.731 nan 8.290 nan 0.000 0.568 383 E N 0.108 120.511 120.200 0.337 0.000 2.370 383 E HA 0.200 4.548 4.350 -0.003 0.000 0.194 383 E C 0.590 177.421 176.600 0.385 0.000 1.057 383 E CA 0.029 56.666 56.400 0.395 0.000 1.011 383 E CB 0.361 30.334 29.700 0.454 0.000 1.132 383 E HN 0.462 nan 8.360 nan 0.000 0.450 384 T N -4.102 110.616 114.554 0.273 0.000 2.778 384 T HA 0.327 4.675 4.350 -0.003 0.000 0.293 384 T C 0.636 175.479 174.700 0.239 0.000 1.144 384 T CA -0.815 61.443 62.100 0.263 0.000 1.010 384 T CB 0.673 69.411 68.868 -0.216 0.000 1.325 384 T HN -0.010 nan 8.240 nan 0.000 0.515 385 L N 0.159 121.513 121.223 0.218 0.000 2.551 385 L HA 0.150 4.488 4.340 -0.003 0.000 0.228 385 L C 1.001 177.905 176.870 0.058 0.000 1.153 385 L CA 0.744 55.631 54.840 0.078 0.000 0.851 385 L CB -0.258 41.858 42.059 0.094 0.000 0.959 385 L HN 0.662 nan 8.230 nan 0.000 0.451 386 D N 0.861 121.302 120.400 0.067 0.000 2.388 386 D HA 0.160 4.798 4.640 -0.003 0.000 0.221 386 D C 0.881 177.235 176.300 0.091 0.000 1.133 386 D CA 0.060 54.103 54.000 0.071 0.000 0.831 386 D CB 0.386 41.231 40.800 0.075 0.000 0.962 386 D HN 0.112 nan 8.370 nan 0.000 0.502 387 A N 1.482 124.358 122.820 0.094 0.000 2.580 387 A HA 0.181 4.500 4.320 -0.003 0.000 0.244 387 A C 1.239 178.877 177.584 0.090 0.000 1.045 387 A CA 0.316 52.418 52.037 0.109 0.000 0.761 387 A CB -0.085 18.996 19.000 0.135 0.000 0.962 387 A HN 0.242 nan 8.150 nan 0.000 0.512 388 T N 0.182 114.782 114.554 0.076 0.000 2.867 388 T HA 0.424 4.772 4.350 -0.003 0.000 0.286 388 T C 0.470 175.193 174.700 0.038 0.000 1.022 388 T CA -0.307 61.833 62.100 0.066 0.000 0.933 388 T CB 0.684 69.592 68.868 0.067 0.000 1.280 388 T HN 0.555 nan 8.240 nan 0.000 0.566 389 N N -0.097 118.612 118.700 0.014 0.000 2.184 389 N HA 0.136 4.874 4.740 -0.003 0.000 0.234 389 N C -0.081 175.369 175.510 -0.101 0.000 1.282 389 N CA 0.150 53.191 53.050 -0.015 0.000 0.877 389 N CB 0.612 39.106 38.487 0.011 0.000 1.184 389 N HN 0.757 nan 8.380 nan 0.000 0.510 390 D N -0.356 119.952 120.400 -0.154 0.000 2.320 390 D HA -0.017 4.621 4.640 -0.003 0.000 0.228 390 D C 0.250 176.217 176.300 -0.555 0.000 0.978 390 D CA 0.688 54.437 54.000 -0.419 0.000 0.905 390 D CB -0.228 40.286 40.800 -0.478 0.000 1.051 390 D HN 0.092 nan 8.370 nan 0.000 0.471 391 W N -0.173 121.103 121.300 -0.039 0.000 2.706 391 W HA 0.660 5.318 4.660 -0.003 0.000 0.346 391 W C -1.003 175.447 176.519 -0.116 0.000 1.071 391 W CA -1.345 55.968 57.345 -0.055 0.000 1.206 391 W CB 1.697 31.147 29.460 -0.017 0.000 1.413 391 W HN -0.064 nan 8.180 nan 0.000 0.542 392 L N 2.270 123.612 121.223 0.197 0.000 2.470 392 L HA 0.722 5.060 4.340 -0.003 0.000 0.268 392 L C -1.552 175.382 176.870 0.107 0.000 0.964 392 L CA -0.688 54.168 54.840 0.027 0.000 0.839 392 L CB 1.748 43.706 42.059 -0.168 0.000 1.276 392 L HN 0.233 nan 8.230 nan 0.000 0.403 393 V N 4.057 124.024 119.914 0.089 0.000 2.398 393 V HA 0.413 4.531 4.120 -0.003 0.000 0.286 393 V C -0.315 175.845 176.094 0.110 0.000 1.026 393 V CA -0.502 61.878 62.300 0.133 0.000 0.868 393 V CB 1.390 33.315 31.823 0.169 0.000 0.982 393 V HN 0.921 nan 8.190 nan 0.000 0.443 394 C N 7.443 126.826 119.300 0.139 0.000 2.281 394 C HA 0.699 5.157 4.460 -0.003 0.000 0.323 394 C C -0.335 174.746 174.990 0.151 0.000 1.270 394 C CA -0.643 58.454 59.018 0.133 0.000 1.559 394 C CB -0.368 27.443 27.740 0.117 0.000 2.239 394 C HN 0.765 nan 8.230 nan 0.000 0.488 395 L N 6.428 127.742 121.223 0.152 0.000 2.272 395 L HA 0.385 4.723 4.340 -0.003 0.000 0.284 395 L C 0.744 177.697 176.870 0.138 0.000 1.045 395 L CA 0.721 55.655 54.840 0.157 0.000 0.842 395 L CB 0.749 42.890 42.059 0.136 0.000 1.224 395 L HN 0.646 nan 8.230 nan 0.000 0.430 396 S N 1.794 117.561 115.700 0.111 0.000 2.681 396 S HA 0.425 4.893 4.470 -0.003 0.000 0.270 396 S C 1.041 175.657 174.600 0.026 0.000 1.209 396 S CA -0.729 57.514 58.200 0.071 0.000 0.988 396 S CB 1.149 64.378 63.200 0.048 0.000 1.006 396 S HN 0.428 nan 8.310 nan 0.000 0.558 397 K N -0.202 120.156 120.400 -0.070 0.000 2.360 397 K HA 0.312 4.630 4.320 -0.003 0.000 0.196 397 K C -0.753 175.632 176.600 -0.359 0.000 1.049 397 K CA 0.434 56.571 56.287 -0.249 0.000 1.049 397 K CB 0.140 32.428 32.500 -0.354 0.000 0.881 397 K HN 0.383 nan 8.250 nan 0.000 0.542 398 F N 0.059 120.081 119.950 0.120 0.000 2.577 398 F HA 0.210 4.735 4.527 -0.004 0.000 0.318 398 F C 1.283 177.202 175.800 0.199 0.000 1.065 398 F CA -1.045 57.046 58.000 0.151 0.000 0.929 398 F CB 2.001 41.095 39.000 0.156 0.000 1.237 398 F HN -0.142 nan 8.300 nan 0.000 0.468 399 S N -0.557 115.404 115.700 0.435 0.000 2.631 399 S HA 0.231 4.699 4.470 -0.003 0.000 0.246 399 S C 0.803 175.592 174.600 0.316 0.000 1.068 399 S CA 0.057 58.471 58.200 0.357 0.000 0.995 399 S CB 0.082 63.562 63.200 0.465 0.000 0.944 399 S HN 0.655 nan 8.310 nan 0.000 0.529 400 K N 1.308 121.875 120.400 0.278 0.000 1.736 400 K HA -0.249 4.069 4.320 -0.003 0.000 0.128 400 K C -0.401 176.270 176.600 0.117 0.000 0.962 400 K CA 2.155 58.532 56.287 0.150 0.000 0.319 400 K CB -1.504 31.035 32.500 0.066 0.000 0.678 400 K HN 0.321 nan 8.250 nan 0.000 0.853 401 D N 0.976 121.422 120.400 0.077 0.000 2.395 401 D HA 0.059 4.697 4.640 -0.003 0.000 0.226 401 D C 1.187 177.464 176.300 -0.038 0.000 1.146 401 D CA 0.161 54.179 54.000 0.029 0.000 0.830 401 D CB 0.200 41.002 40.800 0.003 0.000 0.958 401 D HN 0.203 nan 8.370 nan 0.000 0.501 402 R N -0.223 120.206 120.500 -0.118 0.000 2.236 402 R HA 0.073 4.412 4.340 -0.003 0.000 0.208 402 R C 0.029 175.877 176.300 -0.753 0.000 1.036 402 R CA 0.569 56.375 56.100 -0.490 0.000 1.001 402 R CB 0.217 30.085 30.300 -0.721 0.000 0.896 402 R HN 0.137 nan 8.270 nan 0.000 0.464 403 F N -0.976 118.981 119.950 0.012 0.000 2.650 403 F HA 0.366 4.891 4.527 -0.003 0.000 0.320 403 F C 0.314 176.120 175.800 0.010 0.000 1.091 403 F CA -1.197 56.803 58.000 0.001 0.000 0.962 403 F CB 0.595 39.600 39.000 0.009 0.000 1.363 403 F HN -0.340 nan 8.300 nan 0.000 0.482 404 L N 1.843 123.199 121.223 0.221 0.000 2.525 404 L HA 0.007 4.345 4.340 -0.003 0.000 0.278 404 L C 0.352 177.296 176.870 0.123 0.000 1.218 404 L CA -0.054 54.858 54.840 0.120 0.000 0.878 404 L CB -0.032 42.078 42.059 0.085 0.000 1.127 404 L HN 0.542 nan 8.230 nan 0.000 0.492 405 N N 2.234 120.985 118.700 0.086 0.000 2.440 405 N HA 0.052 4.790 4.740 -0.003 0.000 0.265 405 N C 0.281 175.832 175.510 0.068 0.000 1.239 405 N CA -0.164 52.934 53.050 0.080 0.000 0.909 405 N CB 1.118 39.638 38.487 0.056 0.000 1.066 405 N HN 0.398 nan 8.380 nan 0.000 0.474 406 V N 1.025 120.985 119.914 0.075 0.000 3.319 406 V HA 0.646 4.764 4.120 -0.003 0.000 0.317 406 V C 0.942 177.072 176.094 0.060 0.000 1.411 406 V CA 0.212 62.548 62.300 0.060 0.000 1.112 406 V CB -0.725 31.131 31.823 0.056 0.000 1.031 406 V HN 0.829 nan 8.190 nan 0.000 0.448 407 G N 0.755 109.592 108.800 0.061 0.000 2.422 407 G HA2 -0.041 3.918 3.960 -0.003 0.000 0.607 407 G HA3 -0.041 3.918 3.960 -0.003 0.000 0.607 407 G C -2.155 172.783 174.900 0.065 0.000 1.270 407 G CA -0.194 44.941 45.100 0.057 0.000 0.992 407 G HN 0.174 nan 8.290 nan 0.000 0.499 408 P HA 0.111 nan 4.420 nan 0.000 0.221 408 P C 0.731 178.079 177.300 0.079 0.000 1.145 408 P CA 0.764 63.901 63.100 0.062 0.000 0.795 408 P CB 0.152 31.885 31.700 0.054 0.000 0.775 409 L N -0.195 121.081 121.223 0.089 0.000 2.280 409 L HA 0.359 4.697 4.340 -0.003 0.000 0.287 409 L C -0.281 176.657 176.870 0.114 0.000 1.023 409 L CA -0.499 54.402 54.840 0.103 0.000 0.819 409 L CB 0.417 42.546 42.059 0.118 0.000 1.212 409 L HN -0.274 nan 8.230 nan 0.000 0.420 410 K N 6.137 126.610 120.400 0.120 0.000 2.208 410 K HA 0.628 4.946 4.320 -0.003 0.000 0.247 410 K C -2.428 174.245 176.600 0.122 0.000 0.953 410 K CA -1.780 54.589 56.287 0.137 0.000 0.837 410 K CB 1.394 33.997 32.500 0.171 0.000 1.131 410 K HN 0.481 nan 8.250 nan 0.000 0.431 411 P HA 0.061 nan 4.420 nan 0.000 0.272 411 P C -0.722 176.644 177.300 0.109 0.000 1.240 411 P CA -0.189 62.950 63.100 0.066 0.000 0.791 411 P CB 0.669 32.339 31.700 -0.050 0.000 0.978 412 E N 0.672 120.911 120.200 0.065 0.000 2.322 412 E HA 0.254 4.602 4.350 -0.003 0.000 0.257 412 E C -0.028 176.679 176.600 0.178 0.000 1.155 412 E CA -0.370 56.086 56.400 0.093 0.000 0.936 412 E CB 0.090 29.808 29.700 0.030 0.000 1.130 412 E HN 0.362 nan 8.360 nan 0.000 0.465 413 N N 1.341 120.161 118.700 0.201 0.000 2.573 413 N HA 0.131 4.869 4.740 -0.003 0.000 0.262 413 N C -1.785 173.844 175.510 0.200 0.000 1.029 413 N CA -0.395 52.815 53.050 0.266 0.000 0.882 413 N CB 0.546 39.190 38.487 0.262 0.000 1.204 413 N HN 0.084 nan 8.380 nan 0.000 0.519 414 D N 2.280 122.811 120.400 0.219 0.000 2.428 414 D HA 0.185 4.823 4.640 -0.003 0.000 0.221 414 D C -0.127 176.313 176.300 0.233 0.000 1.123 414 D CA 0.061 54.209 54.000 0.246 0.000 0.869 414 D CB 0.861 41.871 40.800 0.350 0.000 1.032 414 D HN 0.446 nan 8.370 nan 0.000 0.506 415 Q N 1.068 120.984 119.800 0.194 0.000 2.241 415 Q HA 0.440 4.778 4.340 -0.003 0.000 0.254 415 Q C -0.444 175.668 176.000 0.187 0.000 0.917 415 Q CA -1.003 54.906 55.803 0.178 0.000 0.919 415 Q CB 2.279 31.096 28.738 0.132 0.000 1.237 415 Q HN 0.312 nan 8.270 nan 0.000 0.434 416 L N 3.683 125.025 121.223 0.197 0.000 2.276 416 L HA 0.468 4.806 4.340 -0.003 0.000 0.286 416 L C -1.263 175.744 176.870 0.227 0.000 1.061 416 L CA 0.133 55.075 54.840 0.169 0.000 0.807 416 L CB 0.637 42.717 42.059 0.034 0.000 1.177 416 L HN 0.539 nan 8.230 nan 0.000 0.429 417 I N 3.940 124.674 120.570 0.273 0.000 2.509 417 I HA 0.304 4.472 4.170 -0.003 0.000 0.293 417 I C -0.823 175.501 176.117 0.344 0.000 1.020 417 I CA -0.843 60.616 61.300 0.265 0.000 1.088 417 I CB 1.919 40.017 38.000 0.163 0.000 1.267 417 I HN 0.498 nan 8.210 nan 0.000 0.430 418 D N 6.655 127.208 120.400 0.256 0.000 2.316 418 D HA 0.267 4.905 4.640 -0.003 0.000 0.245 418 D C 0.362 176.643 176.300 -0.031 0.000 1.171 418 D CA -0.172 53.834 54.000 0.009 0.000 0.856 418 D CB 1.056 41.836 40.800 -0.033 0.000 1.090 418 D HN 0.541 nan 8.370 nan 0.000 0.476 419 I N 0.975 121.479 120.570 -0.109 0.000 3.936 419 I HA 0.151 4.320 4.170 -0.003 0.000 0.330 419 I C 1.218 177.308 176.117 -0.044 0.000 1.509 419 I CA -0.428 60.851 61.300 -0.035 0.000 1.126 419 I CB 0.246 38.183 38.000 -0.104 0.000 1.115 419 I HN 0.150 nan 8.210 nan 0.000 0.424 420 S N 0.578 116.201 115.700 -0.128 0.000 2.428 420 S HA 0.149 4.617 4.470 -0.003 0.000 0.230 420 S C 1.214 175.791 174.600 -0.038 0.000 1.014 420 S CA 0.489 58.625 58.200 -0.107 0.000 0.957 420 S CB -0.607 62.487 63.200 -0.177 0.000 0.784 420 S HN 0.575 nan 8.310 nan 0.000 0.499 421 G N 0.492 109.281 108.800 -0.019 0.000 2.568 421 G HA2 0.405 4.364 3.960 -0.003 0.000 0.293 421 G HA3 0.405 4.364 3.960 -0.003 0.000 0.293 421 G C -0.165 174.755 174.900 0.033 0.000 1.347 421 G CA -0.229 44.875 45.100 0.006 0.000 1.039 421 G HN 0.120 nan 8.290 nan 0.000 0.523 422 D N -0.529 119.889 120.400 0.031 0.000 2.149 422 D HA 0.013 4.651 4.640 -0.003 0.000 0.201 422 D C 0.526 176.856 176.300 0.049 0.000 0.972 422 D CA 1.131 55.154 54.000 0.037 0.000 0.835 422 D CB 0.262 41.078 40.800 0.028 0.000 0.966 422 D HN -0.004 nan 8.370 nan 0.000 0.476 423 K N 0.175 120.605 120.400 0.049 0.000 2.182 423 K HA 0.361 4.679 4.320 -0.003 0.000 0.262 423 K C -0.100 176.543 176.600 0.072 0.000 0.957 423 K CA -0.257 56.066 56.287 0.059 0.000 0.842 423 K CB 1.789 34.318 32.500 0.048 0.000 1.099 423 K HN -0.128 nan 8.250 nan 0.000 0.438 424 M N 2.124 121.780 119.600 0.095 0.000 2.242 424 M HA 0.244 4.722 4.480 -0.003 0.000 0.344 424 M C -0.529 175.826 176.300 0.091 0.000 1.140 424 M CA -0.540 54.825 55.300 0.108 0.000 1.160 424 M CB 0.827 33.515 32.600 0.146 0.000 1.491 424 M HN 0.083 nan 8.290 nan 0.000 0.459 425 V N 4.051 124.022 119.914 0.095 0.000 2.483 425 V HA 0.299 4.417 4.120 -0.003 0.000 0.297 425 V C -0.647 175.527 176.094 0.134 0.000 1.027 425 V CA -0.924 61.436 62.300 0.100 0.000 0.855 425 V CB 1.703 33.579 31.823 0.087 0.000 0.995 425 V HN 0.640 nan 8.190 nan 0.000 0.424 426 L N 6.936 128.234 121.223 0.125 0.000 2.361 426 L HA 0.381 4.719 4.340 -0.003 0.000 0.278 426 L C 0.816 177.773 176.870 0.146 0.000 1.113 426 L CA 0.713 55.637 54.840 0.140 0.000 0.849 426 L CB 1.325 43.460 42.059 0.127 0.000 1.155 426 L HN 0.609 nan 8.230 nan 0.000 0.452 427 V N 1.765 121.791 119.914 0.186 0.000 3.484 427 V HA 0.384 4.503 4.120 -0.003 0.000 0.252 427 V C 0.401 176.611 176.094 0.194 0.000 1.282 427 V CA 0.108 62.523 62.300 0.191 0.000 1.104 427 V CB -0.344 31.641 31.823 0.271 0.000 0.868 427 V HN 0.889 nan 8.190 nan 0.000 0.457 428 H N 0.434 119.540 119.070 0.060 0.000 3.029 428 H HA 0.528 5.082 4.556 -0.003 0.000 0.358 428 H C -1.969 173.393 175.328 0.056 0.000 1.129 428 H CA -0.286 55.782 56.048 0.032 0.000 1.230 428 H CB 2.557 32.307 29.762 -0.020 0.000 1.827 428 H HN 0.289 nan 8.280 nan 0.000 0.530 429 D N 2.255 122.383 120.400 -0.454 0.000 2.329 429 D HA 0.344 4.983 4.640 -0.003 0.000 0.232 429 D C 0.010 176.225 176.300 -0.143 0.000 1.088 429 D CA -0.037 53.865 54.000 -0.164 0.000 0.835 429 D CB 1.612 42.307 40.800 -0.176 0.000 1.078 429 D HN 0.638 nan 8.370 nan 0.000 0.495 430 G N 3.017 111.920 108.800 0.172 0.000 2.522 430 G HA2 0.445 4.403 3.960 -0.003 0.000 0.318 430 G HA3 0.445 4.403 3.960 -0.003 0.000 0.318 430 G C -2.621 172.335 174.900 0.093 0.000 1.192 430 G CA -1.393 43.821 45.100 0.191 0.000 0.988 430 G HN 0.189 nan 8.290 nan 0.000 0.480 431 P HA 0.244 nan 4.420 nan 0.000 0.276 431 P C -0.167 177.026 177.300 -0.178 0.000 1.235 431 P CA 0.091 62.931 63.100 -0.434 0.000 0.772 431 P CB 1.403 32.417 31.700 -1.144 0.000 0.871 432 T N 0.390 114.906 114.554 -0.063 0.000 2.909 432 T HA 0.480 4.829 4.350 -0.003 0.000 0.299 432 T C -0.615 174.126 174.700 0.068 0.000 1.073 432 T CA -0.792 61.312 62.100 0.007 0.000 0.999 432 T CB 0.950 69.845 68.868 0.045 0.000 1.098 432 T HN 0.144 nan 8.240 nan 0.000 0.477 433 F N 3.146 123.077 119.950 -0.032 0.000 2.418 433 F HA 0.503 5.028 4.527 -0.003 0.000 0.341 433 F C 1.111 176.921 175.800 0.017 0.000 1.120 433 F CA -0.022 57.973 58.000 -0.008 0.000 1.232 433 F CB 0.090 39.086 39.000 -0.007 0.000 1.175 433 F HN 1.216 nan 8.300 nan 0.000 0.569 434 A N 4.651 126.731 122.820 -1.233 0.000 1.804 434 A HA -0.250 4.068 4.320 -0.003 0.000 0.242 434 A C 0.586 177.945 177.584 -0.376 0.000 1.229 434 A CA 1.242 52.738 52.037 -0.902 0.000 0.751 434 A CB -1.968 16.296 19.000 -1.227 0.000 1.169 434 A HN 0.912 nan 8.150 nan 0.000 0.290 435 E N -1.621 118.413 120.200 -0.276 0.000 2.359 435 E HA -0.201 4.147 4.350 -0.003 0.000 0.157 435 E C -2.245 174.185 176.600 -0.284 0.000 1.718 435 E CA 0.745 56.981 56.400 -0.274 0.000 0.620 435 E CB -0.914 28.564 29.700 -0.370 0.000 1.057 435 E HN 0.636 nan 8.360 nan 0.000 0.322 436 P HA 0.051 nan 4.420 nan 0.000 0.274 436 P C 0.313 177.499 177.300 -0.190 0.000 1.237 436 P CA -0.166 62.929 63.100 -0.008 0.000 0.793 436 P CB 0.705 32.562 31.700 0.262 0.000 0.977 437 H N -0.186 118.849 119.070 -0.058 0.000 2.356 437 H HA 0.179 4.733 4.556 -0.003 0.000 0.306 437 H C 0.075 175.293 175.328 -0.183 0.000 1.142 437 H CA 0.858 56.893 56.048 -0.022 0.000 1.673 437 H CB 0.039 29.754 29.762 -0.077 0.000 1.505 437 H HN 0.430 nan 8.280 nan 0.000 0.638 438 D N -0.348 119.833 120.400 -0.366 0.000 2.494 438 D HA 0.599 5.237 4.640 -0.003 0.000 0.259 438 D C -1.019 174.982 176.300 -0.498 0.000 1.109 438 D CA -0.440 53.195 54.000 -0.609 0.000 1.040 438 D CB 1.960 42.261 40.800 -0.832 0.000 1.175 438 D HN 0.488 nan 8.370 nan 0.000 0.584 439 A N -0.059 122.445 122.820 -0.527 0.000 2.601 439 A HA 0.644 4.962 4.320 -0.003 0.000 0.291 439 A C -1.428 175.920 177.584 -0.393 0.000 1.075 439 A CA -0.634 51.000 52.037 -0.672 0.000 0.671 439 A CB 0.618 18.631 19.000 -1.645 0.000 1.277 439 A HN 0.645 nan 8.150 nan 0.000 0.417 440 I N -2.424 118.007 120.570 -0.231 0.000 2.969 440 I HA 0.952 5.120 4.170 -0.003 0.000 0.307 440 I C -0.303 175.857 176.117 0.072 0.000 1.149 440 I CA -1.156 60.139 61.300 -0.008 0.000 1.008 440 I CB 2.291 40.350 38.000 0.098 0.000 1.232 440 I HN 1.135 nan 8.210 nan 0.000 0.435 441 A N 3.800 126.692 122.820 0.120 0.000 2.371 441 A HA 0.861 5.179 4.320 -0.003 0.000 0.311 441 A C -1.046 176.654 177.584 0.194 0.000 1.068 441 A CA -0.628 51.477 52.037 0.112 0.000 0.744 441 A CB 1.758 20.763 19.000 0.008 0.000 1.239 441 A HN 0.578 nan 8.150 nan 0.000 0.435 442 V N 2.702 122.771 119.914 0.257 0.000 2.735 442 V HA 0.329 4.447 4.120 -0.003 0.000 0.310 442 V C -0.135 176.259 176.094 0.501 0.000 1.061 442 V CA -0.793 61.722 62.300 0.359 0.000 0.913 442 V CB 1.779 33.783 31.823 0.301 0.000 1.005 442 V HN 0.979 nan 8.190 nan 0.000 0.428 443 H N 7.058 126.391 119.070 0.438 0.000 2.803 443 H HA 0.163 4.717 4.556 -0.003 0.000 0.330 443 H C -1.576 173.929 175.328 0.294 0.000 1.057 443 H CA -1.501 54.797 56.048 0.416 0.000 1.458 443 H CB 2.061 32.015 29.762 0.319 0.000 1.470 443 H HN 0.377 nan 8.280 nan 0.000 0.560 444 P HA -0.194 nan 4.420 nan 0.000 0.219 444 P C 1.248 178.739 177.300 0.318 0.000 1.144 444 P CA 1.501 64.804 63.100 0.338 0.000 0.806 444 P CB 0.179 31.939 31.700 0.100 0.000 0.771 445 S N -0.662 115.330 115.700 0.487 0.000 2.428 445 S HA -0.052 4.416 4.470 -0.003 0.000 0.230 445 S C 2.063 176.734 174.600 0.118 0.000 1.014 445 S CA 0.487 58.834 58.200 0.245 0.000 0.957 445 S CB -1.359 61.928 63.200 0.145 0.000 0.784 445 S HN 0.113 nan 8.310 nan 0.000 0.499 446 I N 0.708 121.357 120.570 0.132 0.000 2.439 446 I HA 0.033 4.201 4.170 -0.003 0.000 0.251 446 I C 1.599 177.701 176.117 -0.024 0.000 1.139 446 I CA 1.055 62.384 61.300 0.048 0.000 1.438 446 I CB -0.192 37.858 38.000 0.083 0.000 1.085 446 I HN 0.260 nan 8.210 nan 0.000 0.427 447 L N 0.585 121.787 121.223 -0.034 0.000 2.685 447 L HA 0.078 4.416 4.340 -0.003 0.000 0.233 447 L C 2.272 179.082 176.870 -0.099 0.000 1.173 447 L CA -0.038 54.715 54.840 -0.145 0.000 0.961 447 L CB -0.100 41.761 42.059 -0.329 0.000 1.217 447 L HN 0.231 nan 8.230 nan 0.000 0.478 448 S N -1.129 114.556 115.700 -0.026 0.000 2.400 448 S HA -0.234 4.234 4.470 -0.003 0.000 0.234 448 S C 0.929 175.511 174.600 -0.030 0.000 1.049 448 S CA 1.514 59.713 58.200 -0.001 0.000 1.039 448 S CB -0.226 62.976 63.200 0.003 0.000 0.856 448 S HN 0.369 nan 8.310 nan 0.000 0.465 449 D N 1.270 121.629 120.400 -0.068 0.000 3.163 449 D HA 0.429 5.068 4.640 -0.003 0.000 0.284 449 D C -0.564 175.667 176.300 -0.115 0.000 1.368 449 D CA -0.221 53.732 54.000 -0.079 0.000 0.895 449 D CB -0.059 40.692 40.800 -0.081 0.000 1.061 449 D HN 0.471 nan 8.370 nan 0.000 0.496 450 I N 1.377 121.878 120.570 -0.114 0.000 2.505 450 I HA -0.029 4.139 4.170 -0.003 0.000 0.287 450 I C 1.049 177.084 176.117 -0.135 0.000 1.104 450 I CA -0.113 61.098 61.300 -0.149 0.000 1.387 450 I CB 0.467 38.391 38.000 -0.128 0.000 1.404 450 I HN -0.259 nan 8.210 nan 0.000 0.528 451 K N 4.103 124.393 120.400 -0.183 0.000 2.494 451 K HA -0.001 4.317 4.320 -0.003 0.000 0.273 451 K C 0.873 177.379 176.600 -0.158 0.000 0.970 451 K CA -0.000 56.180 56.287 -0.178 0.000 0.963 451 K CB 0.503 32.851 32.500 -0.255 0.000 0.913 451 K HN 0.565 nan 8.250 nan 0.000 0.502 452 S N 0.137 115.774 115.700 -0.106 0.000 2.468 452 S HA 0.009 4.477 4.470 -0.003 0.000 0.226 452 S C 0.468 175.032 174.600 -0.060 0.000 1.051 452 S CA 0.061 58.220 58.200 -0.068 0.000 0.943 452 S CB 0.358 63.540 63.200 -0.030 0.000 0.810 452 S HN 0.559 nan 8.310 nan 0.000 0.509 453 V N -2.069 117.819 119.914 -0.044 0.000 3.074 453 V HA 0.712 4.830 4.120 -0.003 0.000 0.314 453 V C -1.414 174.699 176.094 0.031 0.000 1.117 453 V CA -1.606 60.718 62.300 0.041 0.000 1.014 453 V CB 0.791 32.670 31.823 0.094 0.000 1.057 453 V HN 0.361 nan 8.190 nan 0.000 0.438 454 W N 0.127 121.478 121.300 0.084 0.000 2.161 454 W HA 0.496 5.154 4.660 -0.003 0.000 0.344 454 W C 0.173 176.781 176.519 0.148 0.000 1.262 454 W CA 0.250 57.684 57.345 0.148 0.000 1.270 454 W CB 0.256 29.909 29.460 0.322 0.000 1.126 454 W HN 0.570 nan 8.180 nan 0.000 0.598 455 D N 1.711 122.340 120.400 0.381 0.000 2.256 455 D HA 0.118 4.756 4.640 -0.003 0.000 0.250 455 D C 1.386 177.920 176.300 0.390 0.000 1.093 455 D CA -0.298 53.854 54.000 0.253 0.000 0.882 455 D CB 1.179 42.051 40.800 0.120 0.000 1.185 455 D HN 0.127 nan 8.370 nan 0.000 0.437 456 R N 1.767 122.461 120.500 0.323 0.000 2.127 456 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 456 R C 0.245 176.814 176.300 0.448 0.000 1.134 456 R CA 0.920 57.258 56.100 0.396 0.000 0.975 456 R CB -0.370 30.064 30.300 0.223 0.000 0.865 456 R HN 0.413 nan 8.270 nan 0.000 0.447 457 N N 1.212 120.044 118.700 0.220 0.000 2.558 457 N HA 0.007 4.745 4.740 -0.003 0.000 0.281 457 N C -0.694 174.742 175.510 -0.123 0.000 1.219 457 N CA -0.058 53.047 53.050 0.091 0.000 0.942 457 N CB 0.310 38.830 38.487 0.054 0.000 1.241 457 N HN 0.059 nan 8.380 nan 0.000 0.511 458 D N 0.530 120.719 120.400 -0.351 0.000 2.389 458 D HA 0.056 4.694 4.640 -0.003 0.000 0.247 458 D C -1.475 174.327 176.300 -0.831 0.000 1.128 458 D CA -1.772 51.860 54.000 -0.613 0.000 0.884 458 D CB 1.655 42.003 40.800 -0.753 0.000 1.194 458 D HN 0.052 nan 8.370 nan 0.000 0.441 459 P HA -0.132 nan 4.420 nan 0.000 0.219 459 P C 1.760 178.868 177.300 -0.320 0.000 1.146 459 P CA 0.799 63.720 63.100 -0.299 0.000 0.808 459 P CB 0.158 31.769 31.700 -0.147 0.000 0.779 460 M N -1.838 117.525 119.600 -0.394 0.000 2.143 460 M HA -0.162 4.316 4.480 -0.003 0.000 0.258 460 M C 1.035 177.296 176.300 -0.064 0.000 1.071 460 M CA 1.811 56.995 55.300 -0.193 0.000 1.088 460 M CB -1.306 31.207 32.600 -0.144 0.000 1.360 460 M HN 0.234 nan 8.290 nan 0.000 0.404 461 W N -2.097 119.174 121.300 -0.047 0.000 2.570 461 W HA 0.698 5.356 4.660 -0.003 0.000 0.410 461 W C 1.295 177.792 176.519 -0.036 0.000 0.889 461 W CA -0.125 57.181 57.345 -0.065 0.000 2.386 461 W CB -1.427 27.968 29.460 -0.107 0.000 1.228 461 W HN 0.036 nan 8.180 nan 0.000 0.692 462 A N 0.922 123.717 122.820 -0.043 0.000 1.883 462 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 462 A C 1.992 179.603 177.584 0.045 0.000 1.186 462 A CA 2.159 54.186 52.037 -0.017 0.000 0.624 462 A CB -0.495 18.471 19.000 -0.058 0.000 0.822 462 A HN 0.502 nan 8.150 nan 0.000 0.444 463 E N -1.065 119.159 120.200 0.039 0.000 2.110 463 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 463 E C 2.085 178.716 176.600 0.051 0.000 0.988 463 E CA 1.534 57.954 56.400 0.034 0.000 0.804 463 E CB -0.198 29.511 29.700 0.016 0.000 0.745 463 E HN 0.668 nan 8.360 nan 0.000 0.458 464 T N 0.673 115.277 114.554 0.084 0.000 2.788 464 T HA -0.117 4.231 4.350 -0.003 0.000 0.268 464 T C 1.769 176.535 174.700 0.110 0.000 1.044 464 T CA 0.863 63.008 62.100 0.075 0.000 1.139 464 T CB -0.104 68.810 68.868 0.077 0.000 0.867 464 T HN 0.133 nan 8.240 nan 0.000 0.454 465 R N 1.064 121.658 120.500 0.156 0.000 2.073 465 R HA 0.054 4.392 4.340 -0.003 0.000 0.234 465 R C 2.914 179.261 176.300 0.078 0.000 1.134 465 R CA 1.271 57.455 56.100 0.140 0.000 0.952 465 R CB -0.589 29.817 30.300 0.178 0.000 0.850 465 R HN 0.382 nan 8.270 nan 0.000 0.433 466 A N 1.204 124.060 122.820 0.060 0.000 1.883 466 A HA -0.281 4.037 4.320 -0.003 0.000 0.217 466 A C 2.156 179.757 177.584 0.029 0.000 1.186 466 A CA 1.739 53.796 52.037 0.033 0.000 0.624 466 A CB -0.518 18.496 19.000 0.023 0.000 0.822 466 A HN 0.247 nan 8.150 nan 0.000 0.444 467 Q N -0.155 119.670 119.800 0.041 0.000 2.124 467 Q HA -0.022 4.316 4.340 -0.003 0.000 0.202 467 Q C 1.999 178.039 176.000 0.067 0.000 0.977 467 Q CA 2.121 57.952 55.803 0.047 0.000 0.850 467 Q CB -0.635 28.132 28.738 0.049 0.000 0.901 467 Q HN 0.560 nan 8.270 nan 0.000 0.429 468 A N 0.528 123.401 122.820 0.088 0.000 1.883 468 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 468 A C 1.928 179.451 177.584 -0.101 0.000 1.186 468 A CA 1.782 53.812 52.037 -0.010 0.000 0.624 468 A CB -0.650 18.359 19.000 0.015 0.000 0.822 468 A HN 0.593 nan 8.150 nan 0.000 0.444 469 E N -0.210 119.964 120.200 -0.043 0.000 2.106 469 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 469 E C 2.225 178.798 176.600 -0.045 0.000 0.984 469 E CA 0.853 57.225 56.400 -0.047 0.000 0.806 469 E CB -0.303 29.386 29.700 -0.018 0.000 0.750 469 E HN 0.622 nan 8.360 nan 0.000 0.458 470 A N 1.636 124.440 122.820 -0.027 0.000 1.972 470 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 470 A C 1.525 179.088 177.584 -0.036 0.000 1.169 470 A CA 1.425 53.449 52.037 -0.022 0.000 0.635 470 A CB -0.108 18.888 19.000 -0.008 0.000 0.810 470 A HN 0.067 nan 8.150 nan 0.000 0.446 471 D N -1.273 119.094 120.400 -0.055 0.000 2.340 471 D HA 0.221 4.859 4.640 -0.003 0.000 0.220 471 D C 1.306 177.533 176.300 -0.123 0.000 1.039 471 D CA 1.038 54.990 54.000 -0.080 0.000 0.866 471 D CB 0.062 40.810 40.800 -0.088 0.000 0.913 471 D HN 0.576 nan 8.370 nan 0.000 0.523 472 G N 0.682 109.411 108.800 -0.119 0.000 2.147 472 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.244 472 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.244 472 G C 0.193 174.994 174.900 -0.166 0.000 1.005 472 G CA 0.211 45.243 45.100 -0.113 0.000 0.713 472 G HN 0.269 nan 8.290 nan 0.000 0.515 473 V N 0.419 120.176 119.914 -0.262 0.000 2.483 473 V HA 0.580 4.699 4.120 -0.003 0.000 0.295 473 V C -0.250 175.695 176.094 -0.249 0.000 1.035 473 V CA -0.678 61.410 62.300 -0.353 0.000 0.896 473 V CB 1.992 33.339 31.823 -0.793 0.000 0.986 473 V HN 0.304 nan 8.190 nan 0.000 0.447 474 D N 3.840 124.138 120.400 -0.169 0.000 2.467 474 D HA 0.258 4.897 4.640 -0.003 0.000 0.220 474 D C 1.114 177.364 176.300 -0.082 0.000 1.103 474 D CA -0.507 53.438 54.000 -0.092 0.000 0.886 474 D CB 1.017 41.789 40.800 -0.046 0.000 1.025 474 D HN 0.559 nan 8.370 nan 0.000 0.514 475 I N -0.120 120.406 120.570 -0.073 0.000 3.083 475 I HA -0.047 4.121 4.170 -0.003 0.000 0.273 475 I C 0.489 176.582 176.117 -0.041 0.000 1.297 475 I CA 0.592 61.858 61.300 -0.057 0.000 1.452 475 I CB 0.143 38.119 38.000 -0.040 0.000 1.078 475 I HN 0.020 nan 8.210 nan 0.000 0.484 476 D N 1.358 121.754 120.400 -0.007 0.000 2.347 476 D HA -0.018 4.620 4.640 -0.003 0.000 0.213 476 D C 1.213 177.531 176.300 0.030 0.000 0.985 476 D CA 0.502 54.513 54.000 0.018 0.000 0.879 476 D CB 0.140 40.964 40.800 0.040 0.000 0.919 476 D HN 0.544 nan 8.370 nan 0.000 0.526 477 N N 0.138 118.856 118.700 0.031 0.000 3.189 477 N HA 0.103 4.841 4.740 -0.003 0.000 0.204 477 N C 0.600 176.179 175.510 0.115 0.000 1.231 477 N CA 0.180 53.279 53.050 0.081 0.000 1.130 477 N CB 0.504 39.036 38.487 0.075 0.000 1.393 477 N HN 0.016 nan 8.380 nan 0.000 0.540 478 E N 0.273 120.448 120.200 -0.043 0.000 2.713 478 E HA 0.076 4.425 4.350 -0.003 0.000 0.199 478 E C -0.947 175.648 176.600 -0.008 0.000 0.940 478 E CA -0.075 56.309 56.400 -0.027 0.000 1.310 478 E CB 1.155 30.914 29.700 0.098 0.000 1.129 478 E HN 0.316 nan 8.360 nan 0.000 0.557 479 E N 1.500 121.692 120.200 -0.012 0.000 2.373 479 E HA 0.230 4.578 4.350 -0.003 0.000 0.267 479 E C 0.024 176.632 176.600 0.014 0.000 1.032 479 E CA -0.168 56.228 56.400 -0.007 0.000 0.889 479 E CB 2.089 31.762 29.700 -0.045 0.000 0.984 479 E HN -0.178 nan 8.360 nan 0.000 0.425 480 V N 3.822 123.735 119.914 -0.001 0.000 2.409 480 V HA 0.225 4.343 4.120 -0.003 0.000 0.291 480 V C -0.072 176.024 176.094 0.004 0.000 1.020 480 V CA -0.870 61.415 62.300 -0.024 0.000 0.848 480 V CB 1.345 33.148 31.823 -0.033 0.000 0.990 480 V HN 0.537 nan 8.190 nan 0.000 0.430 481 I N 5.498 126.081 120.570 0.022 0.000 2.336 481 I HA 0.500 4.668 4.170 -0.003 0.000 0.292 481 I C 0.235 176.347 176.117 -0.008 0.000 0.991 481 I CA -0.605 60.706 61.300 0.019 0.000 1.227 481 I CB 1.492 39.531 38.000 0.066 0.000 1.366 481 I HN 0.479 nan 8.210 nan 0.000 0.466 482 R N 3.949 124.445 120.500 -0.008 0.000 2.229 482 R HA 0.345 4.683 4.340 -0.003 0.000 0.328 482 R C -0.670 175.621 176.300 -0.015 0.000 1.009 482 R CA -0.532 55.560 56.100 -0.012 0.000 0.864 482 R CB 1.017 31.315 30.300 -0.004 0.000 1.085 482 R HN 0.478 nan 8.270 nan 0.000 0.453 483 D N 1.908 122.295 120.400 -0.022 0.000 2.405 483 D HA 0.303 4.941 4.640 -0.003 0.000 0.264 483 D C 0.836 177.122 176.300 -0.023 0.000 1.240 483 D CA 0.435 54.422 54.000 -0.022 0.000 0.893 483 D CB 0.438 41.223 40.800 -0.026 0.000 1.198 483 D HN 0.722 nan 8.370 nan 0.000 0.514 484 G N 3.424 112.214 108.800 -0.017 0.000 2.565 484 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.295 484 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.295 484 G C 0.844 175.734 174.900 -0.017 0.000 1.165 484 G CA 0.170 45.261 45.100 -0.015 0.000 0.977 484 G HN 0.486 nan 8.290 nan 0.000 0.546 485 N N 2.052 120.739 118.700 -0.020 0.000 2.322 485 N HA 0.113 4.851 4.740 -0.003 0.000 0.194 485 N C 0.395 175.883 175.510 -0.036 0.000 1.126 485 N CA 0.677 53.715 53.050 -0.021 0.000 0.845 485 N CB 0.296 38.772 38.487 -0.018 0.000 0.976 485 N HN 0.525 nan 8.380 nan 0.000 0.475 486 K N 0.517 120.889 120.400 -0.046 0.000 2.164 486 K HA 0.559 4.877 4.320 -0.003 0.000 0.258 486 K C -0.706 175.848 176.600 -0.075 0.000 0.951 486 K CA -0.570 55.674 56.287 -0.072 0.000 0.844 486 K CB 2.682 35.139 32.500 -0.073 0.000 1.099 486 K HN -0.296 nan 8.250 nan 0.000 0.435 487 V N 2.842 122.688 119.914 -0.114 0.000 2.686 487 V HA 0.391 4.509 4.120 -0.003 0.000 0.306 487 V C -0.710 175.266 176.094 -0.197 0.000 1.065 487 V CA -0.931 61.299 62.300 -0.117 0.000 0.894 487 V CB 1.859 33.632 31.823 -0.083 0.000 1.004 487 V HN 0.692 nan 8.190 nan 0.000 0.424 488 R N 2.975 123.366 120.500 -0.183 0.000 2.360 488 R HA 0.676 5.014 4.340 -0.003 0.000 0.318 488 R C -1.319 174.769 176.300 -0.352 0.000 0.950 488 R CA -0.569 55.349 56.100 -0.303 0.000 0.837 488 R CB 2.159 32.341 30.300 -0.196 0.000 1.165 488 R HN 0.527 nan 8.270 nan 0.000 0.458 489 V N 4.965 124.538 119.914 -0.568 0.000 2.333 489 V HA 0.272 4.390 4.120 -0.003 0.000 0.274 489 V C -0.757 174.936 176.094 -0.669 0.000 1.028 489 V CA -0.742 61.194 62.300 -0.607 0.000 0.851 489 V CB 0.544 31.782 31.823 -0.976 0.000 1.000 489 V HN 0.570 nan 8.190 nan 0.000 0.456 490 Y N 5.107 125.182 120.300 -0.376 0.000 2.326 490 Y HA 0.706 5.255 4.550 -0.003 0.000 0.337 490 Y C 0.339 176.023 175.900 -0.361 0.000 1.023 490 Y CA -0.389 57.506 58.100 -0.341 0.000 1.143 490 Y CB 1.480 39.791 38.460 -0.249 0.000 1.183 490 Y HN 0.492 nan 8.280 nan 0.000 0.485 491 M N 1.404 120.836 119.600 -0.279 0.000 2.658 491 M HA 0.575 5.053 4.480 -0.003 0.000 0.295 491 M C -0.940 175.174 176.300 -0.310 0.000 1.248 491 M CA -0.633 54.478 55.300 -0.314 0.000 0.843 491 M CB 2.592 34.988 32.600 -0.340 0.000 1.749 491 M HN 0.484 nan 8.290 nan 0.000 0.464 492 S N 0.671 116.123 115.700 -0.414 0.000 2.526 492 S HA 0.663 5.131 4.470 -0.003 0.000 0.293 492 S C -0.981 173.411 174.600 -0.346 0.000 1.092 492 S CA -0.873 57.078 58.200 -0.414 0.000 0.980 492 S CB 1.914 64.742 63.200 -0.619 0.000 1.048 492 S HN 0.667 nan 8.310 nan 0.000 0.483 493 S N 0.951 116.514 115.700 -0.229 0.000 2.498 493 S HA 0.770 5.239 4.470 -0.003 0.000 0.317 493 S C -0.957 173.491 174.600 -0.254 0.000 1.090 493 S CA -0.666 57.349 58.200 -0.308 0.000 1.089 493 S CB 1.021 63.988 63.200 -0.388 0.000 0.997 493 S HN 0.422 nan 8.310 nan 0.000 0.470 494 V N 2.738 122.531 119.914 -0.202 0.000 2.462 494 V HA 0.644 4.762 4.120 -0.003 0.000 0.288 494 V C 0.580 176.650 176.094 -0.040 0.000 1.020 494 V CA -0.737 61.568 62.300 0.008 0.000 0.857 494 V CB 1.016 32.969 31.823 0.217 0.000 1.013 494 V HN 1.277 nan 8.190 nan 0.000 0.431 495 A N 7.409 130.262 122.820 0.054 0.000 2.608 495 A HA 0.235 4.553 4.320 -0.003 0.000 0.239 495 A C -1.243 176.294 177.584 -0.078 0.000 1.018 495 A CA 0.280 52.371 52.037 0.089 0.000 0.766 495 A CB -0.020 19.195 19.000 0.358 0.000 0.928 495 A HN 0.701 nan 8.150 nan 0.000 0.512 496 P HA 0.249 nan 4.420 nan 0.000 0.257 496 P C -0.679 176.483 177.300 -0.230 0.000 1.737 496 P CA -0.020 62.891 63.100 -0.315 0.000 1.130 496 P CB 0.319 31.634 31.700 -0.642 0.000 1.572 497 S N -0.526 115.045 115.700 -0.216 0.000 2.588 497 S HA 0.568 5.036 4.470 -0.003 0.000 0.275 497 S C -0.693 173.771 174.600 -0.227 0.000 1.130 497 S CA -0.396 57.706 58.200 -0.165 0.000 0.855 497 S CB 0.992 64.210 63.200 0.030 0.000 1.116 497 S HN -0.050 nan 8.310 nan 0.000 0.472 498 F N 1.651 121.619 119.950 0.031 0.000 2.377 498 F HA 0.255 4.780 4.527 -0.003 0.000 0.328 498 F C 2.037 177.806 175.800 -0.053 0.000 1.094 498 F CA -0.337 57.652 58.000 -0.019 0.000 1.093 498 F CB 1.193 40.294 39.000 0.168 0.000 1.214 498 F HN 0.750 nan 8.300 nan 0.000 0.518 499 S N 1.086 116.710 115.700 -0.126 0.000 2.423 499 S HA -0.005 4.463 4.470 -0.003 0.000 0.231 499 S C 0.437 175.090 174.600 0.088 0.000 1.014 499 S CA 0.699 58.716 58.200 -0.306 0.000 0.965 499 S CB -0.510 62.009 63.200 -1.135 0.000 0.785 499 S HN 0.426 nan 8.310 nan 0.000 0.495 500 I N 1.651 122.298 120.570 0.129 0.000 2.377 500 I HA 0.292 4.460 4.170 -0.003 0.000 0.293 500 I C 0.740 177.061 176.117 0.340 0.000 0.987 500 I CA -0.477 60.947 61.300 0.207 0.000 1.185 500 I CB 1.897 39.983 38.000 0.143 0.000 1.341 500 I HN 0.144 nan 8.210 nan 0.000 0.455 501 E N 3.293 123.652 120.200 0.266 0.000 2.340 501 E HA 0.040 4.388 4.350 -0.003 0.000 0.194 501 E C -0.050 176.629 176.600 0.133 0.000 0.996 501 E CA 0.222 56.746 56.400 0.207 0.000 0.869 501 E CB 0.417 30.203 29.700 0.142 0.000 0.835 501 E HN 0.686 nan 8.360 nan 0.000 0.493 502 S N 0.236 116.055 115.700 0.198 0.000 2.578 502 S HA 0.468 4.937 4.470 -0.003 0.000 0.285 502 S C -1.156 173.579 174.600 0.225 0.000 1.126 502 S CA -1.210 57.055 58.200 0.108 0.000 0.878 502 S CB 0.379 63.532 63.200 -0.080 0.000 1.091 502 S HN 0.215 nan 8.310 nan 0.000 0.450 503 F N -0.818 119.164 119.950 0.054 0.000 2.613 503 F HA 0.908 5.433 4.527 -0.003 0.000 0.310 503 F C -0.719 175.087 175.800 0.010 0.000 1.085 503 F CA -0.782 57.231 58.000 0.023 0.000 0.945 503 F CB 1.417 40.420 39.000 0.005 0.000 1.298 503 F HN 0.555 nan 8.300 nan 0.000 0.455 504 T N 2.639 117.261 114.554 0.114 0.000 2.855 504 T HA 0.738 5.087 4.350 -0.003 0.000 0.281 504 T C -0.521 174.244 174.700 0.108 0.000 1.007 504 T CA -0.503 61.608 62.100 0.017 0.000 1.009 504 T CB 1.753 70.627 68.868 0.009 0.000 0.983 504 T HN 1.004 nan 8.240 nan 0.000 0.455 505 V N -0.187 119.766 119.914 0.065 0.000 3.182 505 V HA 0.736 4.854 4.120 -0.003 0.000 0.308 505 V C -1.380 174.750 176.094 0.061 0.000 1.240 505 V CA -1.402 60.953 62.300 0.091 0.000 1.063 505 V CB 1.972 33.878 31.823 0.140 0.000 1.076 505 V HN 0.739 nan 8.190 nan 0.000 0.446 506 K N 0.577 121.012 120.400 0.058 0.000 2.123 506 K HA 0.465 4.783 4.320 -0.003 0.000 0.259 506 K C -0.394 176.246 176.600 0.067 0.000 0.960 506 K CA -0.554 55.764 56.287 0.051 0.000 0.872 506 K CB 2.058 34.579 32.500 0.035 0.000 1.079 506 K HN 0.878 nan 8.250 nan 0.000 0.440 507 E N 0.550 120.791 120.200 0.069 0.000 2.480 507 E HA -0.059 4.289 4.350 -0.003 0.000 0.258 507 E C 0.574 177.210 176.600 0.060 0.000 0.984 507 E CA 1.097 57.545 56.400 0.080 0.000 0.930 507 E CB 0.146 29.888 29.700 0.070 0.000 0.936 507 E HN 0.825 nan 8.360 nan 0.000 0.466 508 G N 4.167 113.007 108.800 0.066 0.000 2.232 508 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.226 508 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.226 508 G C -0.086 174.833 174.900 0.031 0.000 0.996 508 G CA 0.009 45.134 45.100 0.040 0.000 0.626 508 G HN 0.630 nan 8.290 nan 0.000 0.509 509 D N 1.102 121.524 120.400 0.037 0.000 2.400 509 D HA 0.344 4.982 4.640 -0.003 0.000 0.238 509 D C 0.452 176.736 176.300 -0.027 0.000 1.157 509 D CA 0.293 54.296 54.000 0.005 0.000 0.889 509 D CB 0.825 41.631 40.800 0.010 0.000 1.199 509 D HN 0.459 nan 8.370 nan 0.000 0.436 510 E N 1.380 121.534 120.200 -0.076 0.000 2.014 510 E HA 0.278 4.626 4.350 -0.003 0.000 0.275 510 E C -1.174 175.278 176.600 -0.247 0.000 0.997 510 E CA -0.588 55.729 56.400 -0.139 0.000 0.804 510 E CB 0.653 30.288 29.700 -0.109 0.000 1.090 510 E HN 0.066 nan 8.360 nan 0.000 0.401 511 V N 4.070 123.708 119.914 -0.460 0.000 2.439 511 V HA 0.285 4.403 4.120 -0.003 0.000 0.282 511 V C 0.182 175.817 176.094 -0.766 0.000 1.039 511 V CA -0.465 61.462 62.300 -0.621 0.000 0.913 511 V CB 1.689 33.077 31.823 -0.725 0.000 0.983 511 V HN 0.635 nan 8.190 nan 0.000 0.460 512 T N 4.365 118.609 114.554 -0.517 0.000 2.792 512 T HA 0.526 4.874 4.350 -0.003 0.000 0.280 512 T C -0.415 173.978 174.700 -0.512 0.000 0.990 512 T CA -0.333 61.494 62.100 -0.454 0.000 0.960 512 T CB 1.542 70.198 68.868 -0.354 0.000 0.939 512 T HN 0.351 nan 8.240 nan 0.000 0.439 513 V N 5.015 124.639 119.914 -0.484 0.000 2.398 513 V HA 0.498 4.616 4.120 -0.003 0.000 0.286 513 V C -0.461 175.236 176.094 -0.662 0.000 1.026 513 V CA -0.774 61.135 62.300 -0.651 0.000 0.868 513 V CB 1.149 32.513 31.823 -0.765 0.000 0.982 513 V HN 0.730 nan 8.190 nan 0.000 0.443 514 I N 5.683 125.812 120.570 -0.736 0.000 2.362 514 I HA 0.509 4.677 4.170 -0.003 0.000 0.289 514 I C -0.267 175.529 176.117 -0.535 0.000 0.994 514 I CA -0.208 60.724 61.300 -0.613 0.000 1.158 514 I CB 1.883 39.460 38.000 -0.705 0.000 1.315 514 I HN 0.286 nan 8.210 nan 0.000 0.451 515 V N 4.777 124.417 119.914 -0.457 0.000 2.540 515 V HA 0.571 4.689 4.120 -0.003 0.000 0.302 515 V C -0.158 175.746 176.094 -0.316 0.000 1.035 515 V CA -0.518 61.563 62.300 -0.364 0.000 0.873 515 V CB 1.985 33.621 31.823 -0.313 0.000 0.992 515 V HN 0.716 nan 8.190 nan 0.000 0.428 516 T N 3.618 118.009 114.554 -0.272 0.000 2.786 516 T HA 0.300 4.648 4.350 -0.003 0.000 0.283 516 T C -0.147 174.434 174.700 -0.198 0.000 0.992 516 T CA -0.414 61.512 62.100 -0.290 0.000 0.954 516 T CB 0.941 69.656 68.868 -0.255 0.000 0.934 516 T HN 0.614 nan 8.240 nan 0.000 0.440 517 N N 3.657 122.249 118.700 -0.179 0.000 2.415 517 N HA 0.166 4.904 4.740 -0.003 0.000 0.246 517 N C 0.616 176.109 175.510 -0.028 0.000 1.078 517 N CA -0.455 52.558 53.050 -0.061 0.000 0.942 517 N CB 0.264 38.747 38.487 -0.007 0.000 1.140 517 N HN 0.579 nan 8.380 nan 0.000 0.501 518 L N 1.042 122.264 121.223 -0.003 0.000 2.591 518 L HA 0.158 4.496 4.340 -0.003 0.000 0.228 518 L C 0.135 177.056 176.870 0.084 0.000 1.133 518 L CA 0.165 55.030 54.840 0.042 0.000 0.880 518 L CB -0.142 41.959 42.059 0.070 0.000 1.033 518 L HN 0.364 nan 8.230 nan 0.000 0.450 519 D N 0.988 121.452 120.400 0.107 0.000 2.350 519 D HA 0.034 4.672 4.640 -0.003 0.000 0.249 519 D C 0.676 177.034 176.300 0.096 0.000 1.119 519 D CA 0.298 54.373 54.000 0.124 0.000 0.886 519 D CB 1.336 42.242 40.800 0.177 0.000 1.195 519 D HN 0.220 nan 8.370 nan 0.000 0.437 520 E N 0.960 121.211 120.200 0.085 0.000 2.498 520 E HA 0.086 4.435 4.350 -0.003 0.000 0.203 520 E C -0.012 176.626 176.600 0.063 0.000 1.013 520 E CA -0.359 56.087 56.400 0.075 0.000 0.927 520 E CB 0.521 30.263 29.700 0.069 0.000 1.012 520 E HN 0.326 nan 8.360 nan 0.000 0.482 521 I N 2.236 122.842 120.570 0.060 0.000 2.496 521 I HA -0.047 4.121 4.170 -0.003 0.000 0.285 521 I C 0.573 176.711 176.117 0.034 0.000 1.080 521 I CA -0.285 61.041 61.300 0.045 0.000 1.404 521 I CB 0.293 38.320 38.000 0.046 0.000 1.403 521 I HN -0.124 nan 8.210 nan 0.000 0.539 522 D N 5.355 125.771 120.400 0.027 0.000 2.493 522 D HA -0.082 4.556 4.640 -0.003 0.000 0.240 522 D C 0.799 177.107 176.300 0.014 0.000 1.142 522 D CA 0.810 54.822 54.000 0.019 0.000 0.872 522 D CB 0.429 41.236 40.800 0.012 0.000 1.173 522 D HN 0.618 nan 8.370 nan 0.000 0.467 523 D N 1.543 121.950 120.400 0.011 0.000 2.911 523 D HA -0.224 4.415 4.640 -0.003 0.000 0.199 523 D C 0.028 176.320 176.300 -0.013 0.000 1.041 523 D CA 0.317 54.322 54.000 0.009 0.000 1.013 523 D CB -1.029 39.782 40.800 0.018 0.000 1.093 523 D HN 0.328 nan 8.370 nan 0.000 0.431 524 L N 2.196 123.400 121.223 -0.031 0.000 2.423 524 L HA 0.320 4.658 4.340 -0.003 0.000 0.249 524 L C -0.010 176.733 176.870 -0.212 0.000 1.276 524 L CA 0.369 55.153 54.840 -0.093 0.000 1.199 524 L CB -0.191 41.847 42.059 -0.035 0.000 1.407 524 L HN -0.083 nan 8.230 nan 0.000 0.410 525 T N 2.642 117.048 114.554 -0.246 0.000 2.913 525 T HA 0.431 4.779 4.350 -0.003 0.000 0.287 525 T C -0.256 174.186 174.700 -0.430 0.000 1.008 525 T CA -0.277 61.592 62.100 -0.385 0.000 1.067 525 T CB 0.765 69.231 68.868 -0.670 0.000 0.996 525 T HN 0.347 nan 8.240 nan 0.000 0.513 526 H N -0.626 118.368 119.070 -0.126 0.000 2.907 526 H HA 0.700 5.254 4.556 -0.003 0.000 0.361 526 H C 0.175 175.588 175.328 0.142 0.000 1.194 526 H CA -0.671 55.425 56.048 0.079 0.000 1.152 526 H CB 2.088 31.864 29.762 0.025 0.000 1.867 526 H HN 0.853 nan 8.280 nan 0.000 0.561 527 G N -0.137 108.982 108.800 0.532 0.000 2.680 527 G HA2 0.479 4.437 3.960 -0.003 0.000 0.290 527 G HA3 0.479 4.437 3.960 -0.003 0.000 0.290 527 G C -2.066 173.167 174.900 0.556 0.000 1.355 527 G CA -0.556 44.876 45.100 0.553 0.000 0.903 527 G HN 0.342 nan 8.290 nan 0.000 0.474 528 F N 1.205 121.298 119.950 0.239 0.000 2.553 528 F HA 0.624 5.149 4.527 -0.003 0.000 0.335 528 F C -0.454 175.329 175.800 -0.028 0.000 1.148 528 F CA -0.415 57.645 58.000 0.099 0.000 0.963 528 F CB 2.153 41.133 39.000 -0.033 0.000 1.217 528 F HN 0.384 nan 8.300 nan 0.000 0.441 529 T N 6.978 121.186 114.554 -0.576 0.000 2.812 529 T HA 0.372 4.720 4.350 -0.003 0.000 0.282 529 T C -0.727 173.606 174.700 -0.611 0.000 0.990 529 T CA -0.434 61.333 62.100 -0.556 0.000 0.960 529 T CB 1.334 69.696 68.868 -0.843 0.000 0.948 529 T HN 0.567 nan 8.240 nan 0.000 0.438 530 M N 3.681 123.077 119.600 -0.339 0.000 2.069 530 M HA 0.512 4.990 4.480 -0.003 0.000 0.349 530 M C 0.579 176.861 176.300 -0.031 0.000 1.194 530 M CA -0.578 54.588 55.300 -0.222 0.000 1.081 530 M CB 0.097 32.534 32.600 -0.272 0.000 1.500 530 M HN 0.679 nan 8.290 nan 0.000 0.438 531 G N 4.135 113.009 108.800 0.122 0.000 2.225 531 G HA2 0.132 4.090 3.960 -0.003 0.000 0.245 531 G HA3 0.132 4.090 3.960 -0.003 0.000 0.245 531 G C 0.368 175.429 174.900 0.268 0.000 1.249 531 G CA -0.185 45.060 45.100 0.242 0.000 0.919 531 G HN 0.989 nan 8.290 nan 0.000 0.486 532 N N 0.138 118.969 118.700 0.217 0.000 2.900 532 N HA -0.209 4.530 4.740 -0.003 0.000 0.240 532 N C 0.304 175.903 175.510 0.149 0.000 0.953 532 N CA 1.544 54.719 53.050 0.209 0.000 0.950 532 N CB -1.254 37.432 38.487 0.331 0.000 1.102 532 N HN 0.658 nan 8.380 nan 0.000 0.593 533 Y N -0.083 120.125 120.300 -0.153 0.000 2.507 533 Y HA 0.416 4.964 4.550 -0.003 0.000 0.254 533 Y C 1.629 177.405 175.900 -0.206 0.000 1.171 533 Y CA 0.358 58.284 58.100 -0.290 0.000 1.238 533 Y CB 0.283 38.409 38.460 -0.556 0.000 1.148 533 Y HN 0.206 nan 8.280 nan 0.000 0.525 534 G N 1.098 109.893 108.800 -0.008 0.000 2.273 534 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.280 534 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.280 534 G C -0.551 174.356 174.900 0.011 0.000 1.047 534 G CA 0.515 45.612 45.100 -0.005 0.000 0.869 534 G HN 0.138 nan 8.290 nan 0.000 0.502 535 V N -0.430 119.488 119.914 0.008 0.000 2.531 535 V HA 0.913 5.032 4.120 -0.003 0.000 0.301 535 V C 0.222 176.343 176.094 0.045 0.000 1.034 535 V CA -0.134 62.191 62.300 0.043 0.000 0.865 535 V CB 1.833 33.674 31.823 0.030 0.000 0.995 535 V HN 1.643 nan 8.190 nan 0.000 0.424 536 A N 6.619 129.498 122.820 0.097 0.000 2.512 536 A HA 0.900 5.218 4.320 -0.003 0.000 0.294 536 A C -0.932 176.765 177.584 0.187 0.000 1.054 536 A CA -0.524 51.577 52.037 0.107 0.000 0.756 536 A CB 1.736 20.775 19.000 0.066 0.000 1.293 536 A HN 1.151 nan 8.150 nan 0.000 0.395 537 M N 0.979 120.728 119.600 0.248 0.000 2.575 537 M HA 0.734 5.212 4.480 -0.003 0.000 0.284 537 M C -0.747 175.741 176.300 0.314 0.000 1.253 537 M CA -0.522 54.932 55.300 0.256 0.000 0.861 537 M CB 1.938 34.638 32.600 0.166 0.000 1.733 537 M HN 0.691 nan 8.290 nan 0.000 0.462 538 E N 1.749 122.085 120.200 0.227 0.000 2.266 538 E HA 0.573 4.921 4.350 -0.003 0.000 0.277 538 E C -1.732 174.780 176.600 -0.147 0.000 1.018 538 E CA -0.640 55.721 56.400 -0.064 0.000 0.840 538 E CB 1.257 30.811 29.700 -0.243 0.000 1.082 538 E HN 0.715 nan 8.360 nan 0.000 0.395 539 I N 3.858 124.286 120.570 -0.237 0.000 2.542 539 I HA 0.288 4.456 4.170 -0.003 0.000 0.278 539 I C 0.460 176.434 176.117 -0.239 0.000 1.069 539 I CA -0.424 60.751 61.300 -0.208 0.000 1.100 539 I CB 1.642 39.587 38.000 -0.091 0.000 1.204 539 I HN 0.586 nan 8.210 nan 0.000 0.470 540 G N 5.211 113.859 108.800 -0.252 0.000 2.651 540 G HA2 0.445 4.403 3.960 -0.003 0.000 0.260 540 G HA3 0.445 4.403 3.960 -0.003 0.000 0.260 540 G C -2.722 172.168 174.900 -0.016 0.000 1.216 540 G CA -1.301 43.737 45.100 -0.103 0.000 0.913 540 G HN 0.262 nan 8.290 nan 0.000 0.535 541 P HA 0.102 nan 4.420 nan 0.000 0.267 541 P C -0.078 177.324 177.300 0.170 0.000 1.209 541 P CA 0.294 63.457 63.100 0.106 0.000 0.763 541 P CB 0.810 32.572 31.700 0.104 0.000 0.816 542 Q N -0.948 118.901 119.800 0.083 0.000 2.424 542 Q HA -0.223 4.115 4.340 -0.003 0.000 0.234 542 Q C 0.006 175.985 176.000 -0.035 0.000 0.748 542 Q CA 1.242 57.101 55.803 0.092 0.000 1.286 542 Q CB -1.924 26.949 28.738 0.225 0.000 1.494 542 Q HN 0.597 nan 8.270 nan 0.000 0.683 543 M N 0.329 119.758 119.600 -0.286 0.000 2.409 543 M HA 0.352 4.830 4.480 -0.003 0.000 0.329 543 M C -0.571 175.105 176.300 -1.039 0.000 1.180 543 M CA 0.130 54.907 55.300 -0.872 0.000 1.053 543 M CB 1.470 33.546 32.600 -0.873 0.000 1.586 543 M HN -0.024 nan 8.290 nan 0.000 0.461 544 T N 2.743 116.242 114.554 -1.758 0.000 2.812 544 T HA 0.551 4.899 4.350 -0.003 0.000 0.282 544 T C -1.210 173.018 174.700 -0.787 0.000 0.990 544 T CA -0.562 60.820 62.100 -1.197 0.000 0.960 544 T CB 1.440 69.464 68.868 -1.408 0.000 0.948 544 T HN 0.719 nan 8.240 nan 0.000 0.438 545 S N 1.806 117.226 115.700 -0.467 0.000 2.599 545 S HA 0.892 5.360 4.470 -0.003 0.000 0.287 545 S C -0.680 173.762 174.600 -0.263 0.000 1.105 545 S CA -0.977 57.056 58.200 -0.278 0.000 0.899 545 S CB 1.909 64.984 63.200 -0.209 0.000 1.100 545 S HN 0.859 nan 8.310 nan 0.000 0.482 546 S N -0.133 115.451 115.700 -0.193 0.000 2.579 546 S HA 0.868 5.336 4.470 -0.003 0.000 0.272 546 S C -1.301 173.211 174.600 -0.147 0.000 1.141 546 S CA -0.836 57.227 58.200 -0.228 0.000 0.843 546 S CB 1.640 64.699 63.200 -0.235 0.000 1.122 546 S HN 0.949 nan 8.310 nan 0.000 0.468 547 V N 0.916 120.739 119.914 -0.152 0.000 3.012 547 V HA 0.793 4.911 4.120 -0.003 0.000 0.307 547 V C -1.350 174.713 176.094 -0.052 0.000 1.166 547 V CA -0.067 62.208 62.300 -0.041 0.000 0.974 547 V CB 2.244 34.107 31.823 0.068 0.000 1.040 547 V HN 1.198 nan 8.190 nan 0.000 0.428 548 T N 6.737 121.278 114.554 -0.022 0.000 2.863 548 T HA 0.880 5.228 4.350 -0.003 0.000 0.285 548 T C -1.018 173.706 174.700 0.040 0.000 1.009 548 T CA -0.165 61.863 62.100 -0.120 0.000 0.989 548 T CB 1.280 70.064 68.868 -0.140 0.000 1.004 548 T HN 0.918 nan 8.240 nan 0.000 0.455 549 F N -0.608 119.344 119.950 0.003 0.000 2.711 549 F HA 0.799 5.324 4.527 -0.003 0.000 0.313 549 F C -1.651 174.171 175.800 0.037 0.000 1.141 549 F CA -1.517 56.502 58.000 0.031 0.000 0.941 549 F CB 0.660 39.722 39.000 0.103 0.000 1.349 549 F HN 0.260 nan 8.300 nan 0.000 0.464 550 V N 2.050 122.125 119.914 0.269 0.000 2.370 550 V HA 0.627 4.745 4.120 -0.003 0.000 0.279 550 V C 0.445 176.720 176.094 0.303 0.000 1.029 550 V CA -0.527 61.869 62.300 0.159 0.000 0.870 550 V CB 1.025 32.882 31.823 0.057 0.000 0.984 550 V HN 1.084 nan 8.190 nan 0.000 0.451 551 A N 4.422 127.449 122.820 0.345 0.000 3.052 551 A HA 0.510 4.828 4.320 -0.003 0.000 0.266 551 A C 1.177 178.871 177.584 0.184 0.000 1.855 551 A CA 0.363 52.664 52.037 0.440 0.000 1.473 551 A CB -0.430 18.801 19.000 0.385 0.000 1.038 551 A HN 1.186 nan 8.150 nan 0.000 0.619 552 A N 1.766 124.602 122.820 0.026 0.000 2.929 552 A HA 0.422 4.740 4.320 -0.003 0.000 0.279 552 A C 0.321 177.875 177.584 -0.049 0.000 1.418 552 A CA -0.306 51.719 52.037 -0.020 0.000 1.035 552 A CB -0.468 18.499 19.000 -0.054 0.000 1.047 552 A HN 0.530 nan 8.150 nan 0.000 0.609 553 N N 0.806 119.522 118.700 0.027 0.000 2.655 553 N HA 0.264 5.002 4.740 -0.003 0.000 0.277 553 N C -3.408 172.273 175.510 0.284 0.000 1.177 553 N CA -1.081 52.026 53.050 0.095 0.000 0.882 553 N CB 2.504 40.972 38.487 -0.031 0.000 1.481 553 N HN 0.063 nan 8.380 nan 0.000 0.547 554 P HA 0.456 nan 4.420 nan 0.000 0.272 554 P C 0.375 177.849 177.300 0.290 0.000 1.230 554 P CA 0.525 63.761 63.100 0.227 0.000 0.788 554 P CB 0.892 32.664 31.700 0.121 0.000 0.949 555 G N -0.576 108.328 108.800 0.173 0.000 2.384 555 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.668 555 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.668 555 G C -1.383 173.410 174.900 -0.179 0.000 1.280 555 G CA -0.638 44.445 45.100 -0.027 0.000 0.992 555 G HN 0.451 nan 8.290 nan 0.000 0.512 556 V N 0.746 120.409 119.914 -0.419 0.000 2.465 556 V HA 0.658 4.776 4.120 -0.003 0.000 0.279 556 V C -0.492 175.122 176.094 -0.801 0.000 1.045 556 V CA -0.057 61.968 62.300 -0.459 0.000 0.938 556 V CB 0.806 32.420 31.823 -0.348 0.000 0.986 556 V HN 0.644 nan 8.190 nan 0.000 0.467 557 Y N 2.033 122.169 120.300 -0.273 0.000 2.457 557 Y HA 0.506 5.054 4.550 -0.003 0.000 0.343 557 Y C -0.675 175.049 175.900 -0.294 0.000 0.994 557 Y CA -0.834 57.148 58.100 -0.197 0.000 1.031 557 Y CB 1.726 40.018 38.460 -0.281 0.000 1.246 557 Y HN 0.602 nan 8.280 nan 0.000 0.449 558 W N 3.854 125.125 121.300 -0.048 0.000 2.433 558 W HA 0.483 5.141 4.660 -0.003 0.000 0.315 558 W C -0.956 175.513 176.519 -0.083 0.000 1.087 558 W CA -0.828 56.424 57.345 -0.154 0.000 1.205 558 W CB 0.812 30.188 29.460 -0.141 0.000 1.288 558 W HN 0.399 nan 8.180 nan 0.000 0.504 559 Y N 2.576 122.921 120.300 0.075 0.000 2.360 559 Y HA 0.716 5.264 4.550 -0.003 0.000 0.337 559 Y C -0.636 175.244 175.900 -0.034 0.000 1.039 559 Y CA -2.248 55.692 58.100 -0.267 0.000 1.109 559 Y CB 0.361 38.382 38.460 -0.732 0.000 1.201 559 Y HN 0.479 nan 8.280 nan 0.000 0.458 560 Y N 0.708 120.987 120.300 -0.035 0.000 2.644 560 Y HA 0.634 5.182 4.550 -0.003 0.000 0.338 560 Y C -1.063 174.998 175.900 0.269 0.000 1.119 560 Y CA -2.639 55.552 58.100 0.152 0.000 1.060 560 Y CB 0.638 39.102 38.460 0.007 0.000 1.294 560 Y HN 0.998 nan 8.280 nan 0.000 0.472 561 C N 4.003 123.574 119.300 0.451 0.000 2.394 561 C HA 0.279 4.737 4.460 -0.003 0.000 0.362 561 C C 1.010 176.236 174.990 0.392 0.000 1.268 561 C CA -0.070 59.187 59.018 0.399 0.000 1.828 561 C CB -0.227 27.678 27.740 0.276 0.000 2.442 561 C HN 0.972 nan 8.230 nan 0.000 0.549 562 Q N 4.600 124.616 119.800 0.360 0.000 2.280 562 Q HA 0.081 4.420 4.340 -0.003 0.000 0.201 562 Q C -0.114 176.081 176.000 0.325 0.000 0.890 562 Q CA 0.206 56.220 55.803 0.352 0.000 0.947 562 Q CB 0.200 29.005 28.738 0.112 0.000 1.081 562 Q HN 0.884 nan 8.270 nan 0.000 0.502 563 W N 1.170 122.671 121.300 0.335 0.000 2.278 563 W HA 0.340 4.998 4.660 -0.003 0.000 0.317 563 W C -0.919 175.598 176.519 -0.003 0.000 1.030 563 W CA -1.602 55.844 57.345 0.168 0.000 1.334 563 W CB 0.556 30.086 29.460 0.117 0.000 1.215 563 W HN -0.032 nan 8.180 nan 0.000 0.405 564 F N 4.247 124.000 119.950 -0.328 0.000 2.569 564 F HA -0.151 4.374 4.527 -0.003 0.000 0.395 564 F C 1.399 177.063 175.800 -0.227 0.000 1.028 564 F CA 1.077 58.582 58.000 -0.825 0.000 1.158 564 F CB 0.533 39.234 39.000 -0.498 0.000 1.023 564 F HN 0.388 nan 8.300 nan 0.000 0.547 565 C N 3.531 122.849 119.300 0.029 0.000 3.931 565 C HA 0.413 4.872 4.460 -0.003 0.000 0.378 565 C C 0.016 175.168 174.990 0.270 0.000 1.554 565 C CA -0.230 58.874 59.018 0.143 0.000 1.926 565 C CB -0.772 27.001 27.740 0.055 0.000 2.837 565 C HN 0.828 nan 8.230 nan 0.000 0.701 566 H N -0.868 118.308 119.070 0.176 0.000 2.950 566 H HA 0.462 5.016 4.556 -0.003 0.000 0.307 566 H C 0.628 176.082 175.328 0.209 0.000 1.403 566 H CA 0.427 56.579 56.048 0.173 0.000 1.145 566 H CB 1.675 31.524 29.762 0.145 0.000 1.844 566 H HN -0.025 nan 8.280 nan 0.000 0.515 567 A N 1.676 124.601 122.820 0.175 0.000 2.019 567 A HA -0.002 4.317 4.320 -0.003 0.000 0.219 567 A C 1.602 179.385 177.584 0.331 0.000 1.164 567 A CA 1.190 53.382 52.037 0.257 0.000 0.644 567 A CB -0.332 18.724 19.000 0.095 0.000 0.805 567 A HN 0.423 nan 8.150 nan 0.000 0.449 568 L N -0.898 120.618 121.223 0.489 0.000 2.912 568 L HA 0.139 4.477 4.340 -0.003 0.000 0.240 568 L C 1.573 178.474 176.870 0.052 0.000 1.262 568 L CA -0.079 54.867 54.840 0.177 0.000 1.058 568 L CB -0.352 41.748 42.059 0.067 0.000 1.383 568 L HN 0.565 nan 8.230 nan 0.000 0.512 569 H N 0.832 119.845 119.070 -0.094 0.000 2.352 569 H HA -0.196 4.359 4.556 -0.003 0.000 0.299 569 H C 2.166 177.354 175.328 -0.233 0.000 1.097 569 H CA 1.942 57.828 56.048 -0.271 0.000 1.311 569 H CB 0.336 29.601 29.762 -0.829 0.000 1.377 569 H HN 0.145 nan 8.280 nan 0.000 0.504 570 M N 0.262 119.679 119.600 -0.304 0.000 2.159 570 M HA -0.102 4.376 4.480 -0.003 0.000 0.263 570 M C 1.488 177.635 176.300 -0.255 0.000 1.063 570 M CA 1.398 56.511 55.300 -0.312 0.000 1.110 570 M CB -0.718 31.784 32.600 -0.163 0.000 1.374 570 M HN 0.353 nan 8.290 nan 0.000 0.411 571 E N -0.230 119.873 120.200 -0.162 0.000 2.502 571 E HA 0.073 4.421 4.350 -0.003 0.000 0.194 571 E C 0.722 177.284 176.600 -0.064 0.000 1.062 571 E CA 0.001 56.335 56.400 -0.109 0.000 0.867 571 E CB -0.303 29.360 29.700 -0.061 0.000 0.888 571 E HN 0.367 nan 8.360 nan 0.000 0.510 572 M N 2.613 122.155 119.600 -0.097 0.000 3.237 572 M HA 0.133 4.611 4.480 -0.003 0.000 0.266 572 M C -0.691 175.715 176.300 0.176 0.000 1.456 572 M CA 0.065 55.338 55.300 -0.045 0.000 1.593 572 M CB -0.403 32.098 32.600 -0.164 0.000 1.129 572 M HN -0.092 nan 8.290 nan 0.000 0.547 573 R N 1.596 122.254 120.500 0.263 0.000 2.692 573 R HA 0.907 5.245 4.340 -0.003 0.000 0.269 573 R C -1.131 175.308 176.300 0.232 0.000 1.030 573 R CA -1.171 55.132 56.100 0.339 0.000 0.882 573 R CB 1.082 31.517 30.300 0.224 0.000 1.250 573 R HN 0.420 nan 8.270 nan 0.000 0.465 574 G N 0.685 109.259 108.800 -0.377 0.000 2.766 574 G HA2 0.617 4.575 3.960 -0.003 0.000 0.288 574 G HA3 0.617 4.575 3.960 -0.003 0.000 0.288 574 G C -1.397 172.685 174.900 -1.363 0.000 1.408 574 G CA -1.215 43.422 45.100 -0.772 0.000 0.852 574 G HN 0.407 nan 8.290 nan 0.000 0.487 575 R N -0.282 119.602 120.500 -1.026 0.000 2.562 575 R HA 0.530 4.869 4.340 -0.003 0.000 0.298 575 R C -0.530 175.453 176.300 -0.528 0.000 0.961 575 R CA -0.681 54.841 56.100 -0.964 0.000 0.881 575 R CB 2.384 32.027 30.300 -1.095 0.000 1.159 575 R HN 0.519 nan 8.270 nan 0.000 0.450 576 M N 4.120 123.412 119.600 -0.513 0.000 2.101 576 M HA 0.336 4.814 4.480 -0.003 0.000 0.340 576 M C -1.665 174.366 176.300 -0.449 0.000 1.057 576 M CA -0.857 53.974 55.300 -0.782 0.000 0.984 576 M CB 0.811 33.011 32.600 -0.668 0.000 1.560 576 M HN 0.399 nan 8.290 nan 0.000 0.435 577 L N 6.290 127.272 121.223 -0.402 0.000 2.265 577 L HA 0.466 4.805 4.340 -0.003 0.000 0.289 577 L C -0.724 176.089 176.870 -0.096 0.000 1.033 577 L CA -0.345 54.372 54.840 -0.205 0.000 0.814 577 L CB 1.521 43.474 42.059 -0.178 0.000 1.203 577 L HN 0.441 nan 8.230 nan 0.000 0.423 578 V N 2.978 122.898 119.914 0.010 0.000 2.311 578 V HA 0.291 4.410 4.120 -0.003 0.000 0.275 578 V C 0.223 176.355 176.094 0.064 0.000 1.022 578 V CA -0.845 61.499 62.300 0.074 0.000 0.830 578 V CB 0.801 32.733 31.823 0.181 0.000 1.012 578 V HN 0.688 nan 8.190 nan 0.000 0.452 579 E N 6.096 126.320 120.200 0.040 0.000 2.338 579 E HA 0.271 4.619 4.350 -0.003 0.000 0.272 579 E C -2.264 174.361 176.600 0.042 0.000 1.029 579 E CA -1.554 54.864 56.400 0.030 0.000 0.872 579 E CB 0.646 30.357 29.700 0.018 0.000 1.015 579 E HN 0.459 nan 8.360 nan 0.000 0.417 861 R N 0.214 120.736 120.500 0.037 0.000 2.073 861 R HA -0.020 4.318 4.340 -0.003 0.000 0.234 861 R C 1.721 178.076 176.300 0.091 0.000 1.134 861 R CA 2.042 58.174 56.100 0.052 0.000 0.952 861 R CB -0.437 29.881 30.300 0.030 0.000 0.850 861 R HN 0.136 nan 8.270 nan 0.000 0.433 862 T N 0.929 115.532 114.554 0.081 0.000 2.746 862 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 862 T C 1.713 176.485 174.700 0.119 0.000 1.039 862 T CA 1.313 63.487 62.100 0.124 0.000 1.142 862 T CB -0.073 68.859 68.868 0.106 0.000 0.866 862 T HN 0.252 nan 8.240 nan 0.000 0.444 863 K N 0.877 121.316 120.400 0.064 0.000 2.057 863 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 863 K C 2.234 178.848 176.600 0.023 0.000 1.049 863 K CA 1.256 57.559 56.287 0.026 0.000 0.931 863 K CB 0.017 32.527 32.500 0.017 0.000 0.714 863 K HN 0.251 nan 8.250 nan 0.000 0.440 864 K N -0.392 120.038 120.400 0.051 0.000 2.097 864 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 864 K C 1.988 178.620 176.600 0.052 0.000 1.050 864 K CA 1.255 57.567 56.287 0.041 0.000 0.938 864 K CB -0.247 32.285 32.500 0.053 0.000 0.718 864 K HN 0.119 nan 8.250 nan 0.000 0.442 865 F N 2.137 122.074 119.950 -0.021 0.000 2.102 865 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 865 F C 1.718 177.495 175.800 -0.038 0.000 1.105 865 F CA 1.338 59.328 58.000 -0.017 0.000 1.239 865 F CB -0.260 38.739 39.000 -0.001 0.000 0.991 865 F HN -0.135 nan 8.300 nan 0.000 0.474 866 L N -0.001 121.102 121.223 -0.200 0.000 2.056 866 L HA -0.159 4.179 4.340 -0.003 0.000 0.207 866 L C 2.829 179.541 176.870 -0.263 0.000 1.078 866 L CA 1.118 55.769 54.840 -0.315 0.000 0.749 866 L CB -1.274 40.669 42.059 -0.194 0.000 0.901 866 L HN 0.246 nan 8.230 nan 0.000 0.433 867 A N 0.205 122.926 122.820 -0.165 0.000 1.908 867 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 867 A C 2.475 179.972 177.584 -0.144 0.000 1.181 867 A CA 1.775 53.738 52.037 -0.123 0.000 0.627 867 A CB -0.713 18.243 19.000 -0.073 0.000 0.818 867 A HN 0.400 nan 8.150 nan 0.000 0.445 868 A N -0.572 122.138 122.820 -0.182 0.000 2.121 868 A HA -0.067 4.251 4.320 -0.003 0.000 0.218 868 A C 1.348 178.801 177.584 -0.218 0.000 1.154 868 A CA 1.505 53.439 52.037 -0.171 0.000 0.679 868 A CB -0.476 18.433 19.000 -0.152 0.000 0.795 868 A HN 0.602 nan 8.150 nan 0.000 0.458 869 N N -1.121 117.392 118.700 -0.311 0.000 2.234 869 N HA 0.364 5.102 4.740 -0.003 0.000 0.227 869 N C 0.696 176.102 175.510 -0.174 0.000 1.151 869 N CA 0.688 53.574 53.050 -0.273 0.000 0.865 869 N CB 0.737 38.969 38.487 -0.425 0.000 1.066 869 N HN 0.428 nan 8.380 nan 0.000 0.515 870 G N 0.729 109.443 108.800 -0.144 0.000 2.221 870 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.265 870 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.265 870 G C -0.216 174.626 174.900 -0.096 0.000 1.041 870 G CA 0.365 45.406 45.100 -0.099 0.000 0.807 870 G HN 0.312 nan 8.290 nan 0.000 0.502 871 K N -1.573 118.752 120.400 -0.126 0.000 2.385 871 K HA 0.623 4.941 4.320 -0.003 0.000 0.248 871 K C 0.925 177.455 176.600 -0.116 0.000 0.955 871 K CA -0.932 55.285 56.287 -0.115 0.000 0.816 871 K CB 1.909 34.326 32.500 -0.137 0.000 1.250 871 K HN 0.067 nan 8.250 nan 0.000 0.434 872 R N 1.635 122.074 120.500 -0.101 0.000 2.195 872 R HA 0.226 4.564 4.340 -0.003 0.000 0.197 872 R C 0.648 176.880 176.300 -0.112 0.000 0.990 872 R CA 0.517 56.563 56.100 -0.091 0.000 1.048 872 R CB 0.375 30.632 30.300 -0.071 0.000 0.997 872 R HN 0.698 nan 8.270 nan 0.000 0.502 873 I N 0.000 120.485 120.570 -0.142 0.000 2.984 873 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 873 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 873 I CB 0.000 37.832 38.000 -0.280 0.000 1.214 873 I HN 0.000 nan 8.210 nan 0.000 0.494