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 3iv0_1_A DATA FIRST_RESID 34 DATA SEQUENCE DFWAQGNETN AEAFLLSIYN SFRNATXSQR PFLTYSGDXR CAPITAYSTG DATA SEQUENCE DKYVAYLANN DXGELRNTYP DDARGGLIXQ WDVFYTAIQD ANILLAEIDK DATA SEQUENCE VPGXDELKRS RFKAEAIFXR SLSYFFIVRA FGDVPYYTNA XXXXPLPRTN DATA SEQUENCE XVIVLQNXLA DLQPLLDDDP GAEVLPWSYS SYSSKGIRAS RGSVIALXXH DATA SEQUENCE INLWLVQFDA QNKEQYYRNV VSLGEELERN NGAYSLLDIN RSSVIFAGGS DATA SEQUENCE DEGLFEIAQN INFNEIFXXN AKFSDNVSYS CLNKSXPLFC YSGDYLXTLF DATA SEQUENCE PXYEDDARKE LWFDEKIYST SVSSSAPKEI KKFWNIDTYG NGTITSNSGN DATA SEQUENCE QIVFRYAGAL LLYAEALAAL GTNDTKACEL LNRVRNRAHA SEINTSGSEL DATA SEQUENCE XDAIFWERCR ELIGEGHYYY DLVRTGKVYN RNYCXNPXTR TNFNVGAWTW DATA SEQUENCE PIHRNALKNN TQIGLNLFWE 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.345 176.300 0.075 0.000 2.045 34 D CA 0.000 54.059 54.000 0.098 0.000 0.868 34 D CB 0.000 40.850 40.800 0.084 0.000 0.688 35 F N 1.198 121.099 119.950 -0.081 0.000 2.154 35 F HA -0.145 4.383 4.527 0.002 0.000 0.301 35 F C 1.704 177.283 175.800 -0.369 0.000 1.087 35 F CA 2.124 59.956 58.000 -0.280 0.000 1.274 35 F CB -0.114 38.618 39.000 -0.445 0.000 1.009 35 F HN 0.130 nan 8.300 nan 0.000 0.485 36 W N -0.565 120.755 121.300 0.034 0.000 2.633 36 W HA 0.247 4.903 4.660 -0.006 0.000 0.295 36 W C 2.594 179.072 176.519 -0.067 0.000 1.133 36 W CA 0.885 58.198 57.345 -0.053 0.000 1.490 36 W CB -1.270 28.198 29.460 0.013 0.000 1.127 36 W HN -0.107 nan 8.180 nan 0.000 0.538 37 A N -0.025 122.919 122.820 0.207 0.000 2.019 37 A HA -0.154 4.164 4.320 -0.002 0.000 0.219 37 A C 1.599 179.206 177.584 0.039 0.000 1.164 37 A CA 1.307 53.407 52.037 0.104 0.000 0.644 37 A CB -0.400 18.654 19.000 0.089 0.000 0.805 37 A HN 0.259 nan 8.150 nan 0.000 0.449 38 Q N -0.362 119.440 119.800 0.003 0.000 2.186 38 Q HA 0.270 4.609 4.340 -0.002 0.000 0.241 38 Q C 0.653 176.587 176.000 -0.109 0.000 0.849 38 Q CA 0.490 56.270 55.803 -0.038 0.000 1.053 38 Q CB 0.258 28.980 28.738 -0.026 0.000 1.146 38 Q HN 0.517 nan 8.270 nan 0.000 0.475 39 G N 1.476 110.183 108.800 -0.154 0.000 2.736 39 G HA2 0.540 4.499 3.960 -0.002 0.000 0.229 39 G HA3 0.540 4.499 3.960 -0.002 0.000 0.229 39 G C -0.197 174.606 174.900 -0.163 0.000 1.380 39 G CA -0.395 44.535 45.100 -0.284 0.000 1.040 39 G HN 0.394 nan 8.290 nan 0.000 0.568 40 N N -3.071 115.525 118.700 -0.174 0.000 3.116 40 N HA 0.108 4.847 4.740 -0.002 0.000 0.244 40 N C 0.386 175.885 175.510 -0.018 0.000 1.485 40 N CA -0.293 52.715 53.050 -0.070 0.000 0.884 40 N CB 1.573 40.020 38.487 -0.068 0.000 1.415 40 N HN 0.497 nan 8.380 nan 0.000 0.524 41 E N -0.467 119.763 120.200 0.050 0.000 2.097 41 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 41 E C 0.618 177.320 176.600 0.170 0.000 1.000 41 E CA 2.344 58.838 56.400 0.157 0.000 0.804 41 E CB -0.254 29.524 29.700 0.130 0.000 0.740 41 E HN 0.657 nan 8.360 nan 0.000 0.454 42 T N 0.991 115.586 114.554 0.068 0.000 2.746 42 T HA -0.116 4.232 4.350 -0.002 0.000 0.267 42 T C 1.528 176.231 174.700 0.005 0.000 1.039 42 T CA 1.394 63.518 62.100 0.041 0.000 1.142 42 T CB -0.271 68.600 68.868 0.006 0.000 0.866 42 T HN 0.205 nan 8.240 nan 0.000 0.444 43 N N 1.361 120.011 118.700 -0.084 0.000 2.216 43 N HA 0.098 4.837 4.740 -0.002 0.000 0.183 43 N C 2.059 177.529 175.510 -0.066 0.000 1.017 43 N CA 1.082 54.030 53.050 -0.171 0.000 0.861 43 N CB -0.605 37.535 38.487 -0.579 0.000 0.986 43 N HN 0.410 nan 8.380 nan 0.000 0.428 44 A N 1.001 123.800 122.820 -0.036 0.000 1.902 44 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 44 A C 2.160 179.845 177.584 0.168 0.000 1.181 44 A CA 1.566 53.724 52.037 0.201 0.000 0.623 44 A CB -0.555 18.710 19.000 0.442 0.000 0.818 44 A HN 0.393 nan 8.150 nan 0.000 0.443 45 E N -0.232 119.971 120.200 0.004 0.000 2.072 45 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 45 E C 2.126 178.659 176.600 -0.111 0.000 0.985 45 E CA 0.962 57.166 56.400 -0.327 0.000 0.801 45 E CB -0.256 29.300 29.700 -0.239 0.000 0.750 45 E HN 0.542 nan 8.360 nan 0.000 0.452 46 A N 0.428 123.259 122.820 0.017 0.000 1.908 46 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 46 A C 1.996 179.636 177.584 0.092 0.000 1.181 46 A CA 1.309 53.376 52.037 0.049 0.000 0.627 46 A CB -0.871 18.176 19.000 0.079 0.000 0.818 46 A HN 0.495 nan 8.150 nan 0.000 0.445 47 F N -0.010 119.978 119.950 0.064 0.000 2.102 47 F HA -0.132 4.396 4.527 0.000 0.000 0.298 47 F C 1.915 177.767 175.800 0.087 0.000 1.105 47 F CA 1.705 59.751 58.000 0.077 0.000 1.239 47 F CB -0.251 38.845 39.000 0.160 0.000 0.991 47 F HN 0.226 nan 8.300 nan 0.000 0.474 48 L N 0.441 121.819 121.223 0.258 0.000 2.042 48 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 48 L C 2.027 178.974 176.870 0.127 0.000 1.076 48 L CA 1.864 56.789 54.840 0.143 0.000 0.749 48 L CB -0.943 41.101 42.059 -0.025 0.000 0.893 48 L HN 0.237 nan 8.230 nan 0.000 0.432 49 L N -0.579 120.679 121.223 0.059 0.000 2.201 49 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 49 L C 2.618 179.518 176.870 0.051 0.000 1.105 49 L CA 1.180 56.072 54.840 0.086 0.000 0.775 49 L CB -0.650 41.389 42.059 -0.032 0.000 0.913 49 L HN 0.552 nan 8.230 nan 0.000 0.440 50 S N -0.239 115.414 115.700 -0.079 0.000 2.447 50 S HA -0.107 4.362 4.470 -0.002 0.000 0.233 50 S C 1.826 176.336 174.600 -0.150 0.000 1.006 50 S CA 0.634 58.736 58.200 -0.163 0.000 0.957 50 S CB -0.437 62.561 63.200 -0.338 0.000 0.773 50 S HN 0.387 nan 8.310 nan 0.000 0.507 51 I N -0.030 120.462 120.570 -0.130 0.000 2.233 51 I HA -0.107 4.062 4.170 -0.002 0.000 0.243 51 I C 2.312 178.388 176.117 -0.069 0.000 1.093 51 I CA 1.399 62.618 61.300 -0.136 0.000 1.380 51 I CB -0.543 37.362 38.000 -0.158 0.000 1.067 51 I HN 0.207 nan 8.210 nan 0.000 0.413 52 Y N 0.843 121.134 120.300 -0.015 0.000 2.165 52 Y HA -0.314 4.234 4.550 -0.003 0.000 0.286 52 Y C 2.507 178.442 175.900 0.058 0.000 1.155 52 Y CA 2.101 60.235 58.100 0.056 0.000 1.164 52 Y CB -0.739 37.759 38.460 0.062 0.000 0.978 52 Y HN 0.255 nan 8.280 nan 0.000 0.513 53 N N -0.391 118.397 118.700 0.147 0.000 2.120 53 N HA -0.177 4.562 4.740 -0.002 0.000 0.188 53 N C 1.842 177.344 175.510 -0.013 0.000 1.024 53 N CA 1.768 54.847 53.050 0.049 0.000 0.852 53 N CB -0.287 38.194 38.487 -0.011 0.000 1.003 53 N HN 0.109 nan 8.380 nan 0.000 0.424 54 S N -0.636 115.032 115.700 -0.053 0.000 2.382 54 S HA -0.085 4.383 4.470 -0.002 0.000 0.228 54 S C 1.591 176.088 174.600 -0.172 0.000 1.027 54 S CA 0.799 58.922 58.200 -0.127 0.000 0.991 54 S CB -0.516 62.600 63.200 -0.141 0.000 0.823 54 S HN 0.462 nan 8.310 nan 0.000 0.469 55 F N 2.598 122.411 119.950 -0.228 0.000 2.134 55 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 55 F C 2.405 178.052 175.800 -0.255 0.000 1.097 55 F CA 1.508 59.342 58.000 -0.277 0.000 1.264 55 F CB -0.226 38.657 39.000 -0.195 0.000 1.001 55 F HN 0.013 nan 8.300 nan 0.000 0.479 56 R N 0.376 120.867 120.500 -0.016 0.000 2.081 56 R HA -0.193 4.146 4.340 -0.002 0.000 0.235 56 R C 2.048 178.218 176.300 -0.217 0.000 1.131 56 R CA 1.910 57.970 56.100 -0.068 0.000 0.960 56 R CB -0.461 29.904 30.300 0.107 0.000 0.856 56 R HN 0.240 nan 8.270 nan 0.000 0.436 57 N N 0.621 119.192 118.700 -0.215 0.000 2.104 57 N HA -0.159 4.580 4.740 -0.002 0.000 0.190 57 N C 1.572 176.838 175.510 -0.407 0.000 1.024 57 N CA 1.672 54.572 53.050 -0.251 0.000 0.853 57 N CB -0.400 37.962 38.487 -0.209 0.000 1.008 57 N HN 0.374 nan 8.380 nan 0.000 0.424 58 A N 0.222 122.649 122.820 -0.655 0.000 2.015 58 A HA -0.042 4.276 4.320 -0.002 0.000 0.219 58 A C 1.424 178.469 177.584 -0.897 0.000 1.163 58 A CA 1.481 52.900 52.037 -1.030 0.000 0.646 58 A CB -0.658 17.151 19.000 -1.986 0.000 0.806 58 A HN 0.487 nan 8.150 nan 0.000 0.448 62 Q N 0.153 119.868 119.800 -0.141 0.000 2.246 62 Q HA 0.382 4.721 4.340 -0.002 0.000 0.222 62 Q C -0.511 175.386 176.000 -0.172 0.000 0.851 62 Q CA 0.343 56.058 55.803 -0.146 0.000 0.945 62 Q CB 0.802 29.443 28.738 -0.162 0.000 1.122 62 Q HN 0.158 nan 8.270 nan 0.000 0.508 63 R N -0.039 120.341 120.500 -0.201 0.000 2.664 63 R HA 0.176 4.515 4.340 -0.002 0.000 0.260 63 R C -2.779 173.375 176.300 -0.244 0.000 1.062 63 R CA -1.237 54.723 56.100 -0.234 0.000 0.902 63 R CB 0.907 31.069 30.300 -0.231 0.000 1.258 63 R HN -0.230 nan 8.270 nan 0.000 0.465 64 P HA 0.018 nan 4.420 nan 0.000 0.226 64 P C 0.192 177.310 177.300 -0.303 0.000 1.758 64 P CA -0.028 62.865 63.100 -0.345 0.000 0.896 64 P CB -0.187 31.196 31.700 -0.529 0.000 1.784 65 F N 1.704 121.454 119.950 -0.332 0.000 2.069 65 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 65 F C 1.812 177.560 175.800 -0.086 0.000 1.113 65 F CA 1.478 59.318 58.000 -0.266 0.000 1.214 65 F CB -0.620 38.257 39.000 -0.205 0.000 0.978 65 F HN -0.045 nan 8.300 nan 0.000 0.474 66 L N -0.047 121.305 121.223 0.214 0.000 2.056 66 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 66 L C 2.502 179.425 176.870 0.088 0.000 1.078 66 L CA 2.557 57.502 54.840 0.174 0.000 0.749 66 L CB -1.420 40.780 42.059 0.236 0.000 0.901 66 L HN 0.374 nan 8.230 nan 0.000 0.433 67 T N -2.210 112.422 114.554 0.130 0.000 2.896 67 T HA -0.139 4.210 4.350 -0.002 0.000 0.263 67 T C 1.784 176.663 174.700 0.299 0.000 1.050 67 T CA 0.965 63.205 62.100 0.233 0.000 1.140 67 T CB -0.240 68.811 68.868 0.305 0.000 0.877 67 T HN 0.327 nan 8.240 nan 0.000 0.457 68 Y N 2.071 122.394 120.300 0.038 0.000 2.145 68 Y HA -0.064 4.485 4.550 -0.002 0.000 0.286 68 Y C 3.114 179.039 175.900 0.041 0.000 1.145 68 Y CA 1.291 59.432 58.100 0.068 0.000 1.148 68 Y CB -0.982 37.545 38.460 0.111 0.000 0.981 68 Y HN 0.378 nan 8.280 nan 0.000 0.507 69 S N -1.583 114.180 115.700 0.104 0.000 2.436 69 S HA 0.051 4.520 4.470 -0.002 0.000 0.228 69 S C 2.121 176.528 174.600 -0.321 0.000 1.014 69 S CA 0.913 59.088 58.200 -0.042 0.000 0.950 69 S CB -0.500 62.468 63.200 -0.386 0.000 0.784 69 S HN 0.364 nan 8.310 nan 0.000 0.504 70 G N 0.797 109.511 108.800 -0.144 0.000 2.720 70 G HA2 0.227 4.186 3.960 -0.002 0.000 0.204 70 G HA3 0.227 4.186 3.960 -0.002 0.000 0.204 70 G C 0.222 175.224 174.900 0.169 0.000 1.113 70 G CA -0.124 44.926 45.100 -0.083 0.000 0.805 70 G HN 0.395 nan 8.290 nan 0.000 0.536 74 C N 1.545 120.877 119.300 0.053 0.000 4.326 74 C HA -0.216 4.243 4.460 -0.002 0.000 0.284 74 C C 0.995 176.173 174.990 0.314 0.000 1.419 74 C CA 0.822 59.963 59.018 0.204 0.000 1.920 74 C CB -2.592 25.337 27.740 0.314 0.000 1.306 74 C HN 0.778 nan 8.230 nan 0.000 0.786 75 A N 1.166 124.096 122.820 0.184 0.000 2.316 75 A HA 0.616 4.935 4.320 -0.002 0.000 0.284 75 A C -1.362 176.110 177.584 -0.187 0.000 1.115 75 A CA -0.999 51.005 52.037 -0.055 0.000 0.812 75 A CB 0.400 19.256 19.000 -0.241 0.000 1.064 75 A HN 0.349 nan 8.150 nan 0.000 0.489 76 P HA 0.228 nan 4.420 nan 0.000 0.225 76 P C -0.719 176.452 177.300 -0.215 0.000 1.813 76 P CA 0.370 63.360 63.100 -0.182 0.000 1.013 76 P CB -0.850 30.744 31.700 -0.178 0.000 1.961 77 I N -1.693 118.684 120.570 -0.323 0.000 2.740 77 I HA 0.737 4.906 4.170 -0.002 0.000 0.303 77 I C -0.863 175.080 176.117 -0.291 0.000 1.044 77 I CA -0.898 60.159 61.300 -0.404 0.000 1.064 77 I CB 2.598 40.132 38.000 -0.776 0.000 1.249 77 I HN -0.232 nan 8.210 nan 0.000 0.433 78 T N 3.251 117.669 114.554 -0.226 0.000 2.921 78 T HA 0.657 5.006 4.350 -0.002 0.000 0.297 78 T C -0.199 174.368 174.700 -0.220 0.000 1.013 78 T CA -0.485 61.481 62.100 -0.222 0.000 0.990 78 T CB 1.691 70.434 68.868 -0.208 0.000 1.023 78 T HN 0.892 nan 8.240 nan 0.000 0.447 79 A N 1.758 124.456 122.820 -0.203 0.000 2.425 79 A HA 0.461 4.780 4.320 -0.002 0.000 0.249 79 A C 0.353 177.835 177.584 -0.170 0.000 1.084 79 A CA -0.078 51.878 52.037 -0.134 0.000 0.781 79 A CB -0.033 18.866 19.000 -0.167 0.000 1.019 79 A HN 0.980 nan 8.150 nan 0.000 0.490 80 Y N 1.545 121.826 120.300 -0.031 0.000 2.373 80 Y HA 0.024 4.573 4.550 -0.002 0.000 0.293 80 Y C 1.731 177.603 175.900 -0.048 0.000 1.129 80 Y CA 1.862 59.938 58.100 -0.040 0.000 1.226 80 Y CB 0.280 38.711 38.460 -0.048 0.000 1.000 80 Y HN 0.547 nan 8.280 nan 0.000 0.549 81 S N -0.394 115.353 115.700 0.079 0.000 2.498 81 S HA 0.169 4.638 4.470 -0.002 0.000 0.317 81 S C 1.084 175.658 174.600 -0.043 0.000 1.090 81 S CA -0.210 58.001 58.200 0.018 0.000 1.089 81 S CB 0.817 64.030 63.200 0.022 0.000 0.997 81 S HN 0.390 nan 8.310 nan 0.000 0.470 82 T N 2.330 116.853 114.554 -0.051 0.000 2.962 82 T HA 0.022 4.370 4.350 -0.002 0.000 0.270 82 T C 1.960 176.607 174.700 -0.089 0.000 1.088 82 T CA 1.163 63.211 62.100 -0.088 0.000 1.127 82 T CB -0.748 68.078 68.868 -0.071 0.000 0.883 82 T HN 0.725 nan 8.240 nan 0.000 0.493 83 G N 1.465 110.238 108.800 -0.045 0.000 2.479 83 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.220 83 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.220 83 G C 0.543 175.440 174.900 -0.005 0.000 1.115 83 G CA 0.374 45.465 45.100 -0.016 0.000 0.757 83 G HN 0.498 nan 8.290 nan 0.000 0.560 84 D N 0.514 120.871 120.400 -0.071 0.000 2.608 84 D HA 0.172 4.811 4.640 -0.002 0.000 0.224 84 D C 1.229 177.317 176.300 -0.355 0.000 1.123 84 D CA 0.043 53.939 54.000 -0.174 0.000 1.030 84 D CB 0.772 41.408 40.800 -0.272 0.000 1.093 84 D HN 0.273 nan 8.370 nan 0.000 0.497 85 K N 0.213 120.535 120.400 -0.130 0.000 2.211 85 K HA -0.160 4.159 4.320 -0.002 0.000 0.203 85 K C 1.749 178.037 176.600 -0.519 0.000 1.050 85 K CA 0.798 56.875 56.287 -0.351 0.000 0.945 85 K CB -0.060 32.284 32.500 -0.260 0.000 0.732 85 K HN 0.464 nan 8.250 nan 0.000 0.451 86 Y N -0.897 119.375 120.300 -0.047 0.000 2.333 86 Y HA -0.143 4.406 4.550 -0.002 0.000 0.290 86 Y C 1.773 177.541 175.900 -0.220 0.000 1.144 86 Y CA 0.278 58.368 58.100 -0.018 0.000 1.228 86 Y CB -0.974 37.415 38.460 -0.119 0.000 0.985 86 Y HN -0.286 nan 8.280 nan 0.000 0.542 87 V N 1.490 120.989 119.914 -0.692 0.000 2.237 87 V HA -0.326 3.793 4.120 -0.002 0.000 0.245 87 V C 2.896 178.764 176.094 -0.377 0.000 1.046 87 V CA 2.120 64.088 62.300 -0.552 0.000 1.007 87 V CB -1.476 30.015 31.823 -0.554 0.000 0.638 87 V HN 0.623 nan 8.190 nan 0.000 0.445 88 A N -0.962 121.642 122.820 -0.360 0.000 1.902 88 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 88 A C 2.100 179.622 177.584 -0.103 0.000 1.181 88 A CA 1.921 53.811 52.037 -0.245 0.000 0.623 88 A CB -0.788 18.061 19.000 -0.251 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.443 89 Y N 0.095 120.343 120.300 -0.088 0.000 2.128 89 Y HA -0.187 4.362 4.550 -0.002 0.000 0.284 89 Y C 2.239 178.056 175.900 -0.139 0.000 1.154 89 Y CA 1.015 59.072 58.100 -0.072 0.000 1.149 89 Y CB -1.129 37.324 38.460 -0.011 0.000 0.976 89 Y HN 0.199 nan 8.280 nan 0.000 0.505 90 L N -0.756 120.450 121.223 -0.029 0.000 2.017 90 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 90 L C 2.698 179.476 176.870 -0.154 0.000 1.073 90 L CA 1.235 55.974 54.840 -0.168 0.000 0.745 90 L CB -0.951 40.968 42.059 -0.233 0.000 0.894 90 L HN 0.195 nan 8.230 nan 0.000 0.432 91 A N 0.082 122.808 122.820 -0.157 0.000 1.948 91 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 91 A C 1.829 179.390 177.584 -0.038 0.000 1.177 91 A CA 2.045 54.008 52.037 -0.124 0.000 0.636 91 A CB -0.475 18.424 19.000 -0.168 0.000 0.815 91 A HN 0.485 nan 8.150 nan 0.000 0.449 92 N N -0.783 117.911 118.700 -0.010 0.000 2.280 92 N HA -0.011 4.728 4.740 -0.002 0.000 0.192 92 N C 0.259 175.816 175.510 0.077 0.000 1.109 92 N CA 0.567 53.645 53.050 0.046 0.000 0.855 92 N CB -0.056 38.472 38.487 0.067 0.000 0.974 92 N HN 0.512 nan 8.380 nan 0.000 0.482 93 N N 1.161 119.879 118.700 0.030 0.000 2.725 93 N HA -0.203 4.536 4.740 -0.002 0.000 0.249 93 N C -0.798 174.785 175.510 0.121 0.000 1.103 93 N CA 0.546 53.625 53.050 0.050 0.000 0.707 93 N CB -0.755 37.831 38.487 0.165 0.000 1.043 93 N HN 0.276 nan 8.380 nan 0.000 0.553 97 E N 0.592 120.594 120.200 -0.330 0.000 2.152 97 E HA 0.052 4.401 4.350 -0.002 0.000 0.192 97 E C 2.440 178.606 176.600 -0.724 0.000 0.983 97 E CA 0.639 56.706 56.400 -0.555 0.000 0.818 97 E CB -0.003 29.225 29.700 -0.787 0.000 0.758 97 E HN 0.386 nan 8.360 nan 0.000 0.467 98 L N 1.546 122.391 121.223 -0.629 0.000 2.012 98 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 98 L C 2.537 179.436 176.870 0.048 0.000 1.073 98 L CA 1.797 56.571 54.840 -0.110 0.000 0.748 98 L CB -0.338 41.712 42.059 -0.014 0.000 0.891 98 L HN -0.042 nan 8.230 nan 0.000 0.431 99 R N -0.385 120.076 120.500 -0.065 0.000 2.088 99 R HA -0.238 4.100 4.340 -0.002 0.000 0.232 99 R C 2.397 178.691 176.300 -0.010 0.000 1.136 99 R CA 2.096 58.196 56.100 -0.001 0.000 0.926 99 R CB -0.690 29.578 30.300 -0.054 0.000 0.837 99 R HN 0.576 nan 8.270 nan 0.000 0.429 100 N N -0.955 117.697 118.700 -0.079 0.000 2.137 100 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 100 N C 1.017 176.473 175.510 -0.090 0.000 1.017 100 N CA 1.965 54.968 53.050 -0.079 0.000 0.859 100 N CB 0.013 38.441 38.487 -0.098 0.000 1.002 100 N HN 0.285 nan 8.380 nan 0.000 0.428 101 T N -0.900 113.569 114.554 -0.143 0.000 2.978 101 T HA -0.022 4.327 4.350 -0.002 0.000 0.262 101 T C -0.116 174.331 174.700 -0.421 0.000 1.063 101 T CA 0.893 62.814 62.100 -0.298 0.000 1.140 101 T CB -0.039 68.621 68.868 -0.345 0.000 0.886 101 T HN 0.262 nan 8.240 nan 0.000 0.470 102 Y N 0.589 120.950 120.300 0.102 0.000 2.511 102 Y HA 0.323 4.872 4.550 -0.002 0.000 0.356 102 Y C -2.112 173.842 175.900 0.092 0.000 1.002 102 Y CA -2.923 55.240 58.100 0.104 0.000 1.127 102 Y CB 0.966 39.507 38.460 0.135 0.000 1.137 102 Y HN 0.048 nan 8.280 nan 0.000 0.652 103 P HA -0.088 nan 4.420 nan 0.000 0.218 103 P C 0.397 177.848 177.300 0.252 0.000 1.149 103 P CA 1.633 64.829 63.100 0.159 0.000 0.817 103 P CB 0.683 32.435 31.700 0.087 0.000 0.785 104 D N -1.649 118.867 120.400 0.193 0.000 2.498 104 D HA 0.031 4.670 4.640 -0.002 0.000 0.223 104 D C 0.530 176.849 176.300 0.033 0.000 1.125 104 D CA 0.247 54.329 54.000 0.136 0.000 0.835 104 D CB 0.406 41.274 40.800 0.113 0.000 1.086 104 D HN 0.304 nan 8.370 nan 0.000 0.510 105 D N -0.317 120.125 120.400 0.069 0.000 2.588 105 D HA 0.399 5.038 4.640 -0.002 0.000 0.268 105 D C 0.903 177.179 176.300 -0.040 0.000 1.176 105 D CA -0.717 53.294 54.000 0.018 0.000 1.080 105 D CB 0.590 41.423 40.800 0.054 0.000 1.186 105 D HN -0.174 nan 8.370 nan 0.000 0.619 106 A N -0.862 121.900 122.820 -0.097 0.000 2.235 106 A HA 0.045 4.364 4.320 -0.002 0.000 0.208 106 A C 1.555 178.952 177.584 -0.310 0.000 1.172 106 A CA 0.410 52.331 52.037 -0.194 0.000 0.786 106 A CB -0.558 18.329 19.000 -0.188 0.000 0.804 106 A HN 0.371 nan 8.150 nan 0.000 0.479 107 R N -1.385 118.940 120.500 -0.292 0.000 2.334 107 R HA 0.297 4.636 4.340 -0.002 0.000 0.216 107 R C 1.390 177.579 176.300 -0.184 0.000 0.905 107 R CA 0.905 56.717 56.100 -0.479 0.000 1.064 107 R CB 0.393 30.030 30.300 -1.105 0.000 1.046 107 R HN 0.460 nan 8.270 nan 0.000 0.508 108 G N -1.908 106.899 108.800 0.012 0.000 4.170 108 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.143 108 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.143 108 G C 1.193 176.213 174.900 0.200 0.000 1.261 108 G CA 0.018 45.253 45.100 0.225 0.000 1.043 108 G HN 0.160 nan 8.290 nan 0.000 0.382 109 G N 1.226 110.139 108.800 0.189 0.000 2.440 109 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.218 109 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.218 109 G C 1.830 176.729 174.900 -0.002 0.000 1.154 109 G CA 1.211 46.428 45.100 0.195 0.000 0.767 109 G HN 0.397 nan 8.290 nan 0.000 0.552 110 L N 0.239 121.417 121.223 -0.076 0.000 2.083 110 L HA 0.045 4.384 4.340 -0.002 0.000 0.209 110 L C 1.755 178.564 176.870 -0.101 0.000 1.083 110 L CA 0.170 54.924 54.840 -0.143 0.000 0.752 110 L CB -0.411 41.559 42.059 -0.148 0.000 0.899 110 L HN 0.206 nan 8.230 nan 0.000 0.433 114 W N 2.983 124.249 121.300 -0.057 0.000 3.345 114 W HA 0.116 4.775 4.660 -0.001 0.000 0.282 114 W C 0.778 177.400 176.519 0.173 0.000 1.302 114 W CA 0.528 57.926 57.345 0.089 0.000 1.724 114 W CB -0.465 28.974 29.460 -0.036 0.000 1.104 114 W HN 0.660 nan 8.180 nan 0.000 0.694 115 D N 1.338 121.979 120.400 0.403 0.000 2.133 115 D HA -0.237 4.402 4.640 -0.002 0.000 0.195 115 D C 1.716 178.094 176.300 0.130 0.000 0.997 115 D CA 1.975 56.142 54.000 0.278 0.000 0.840 115 D CB -0.927 39.938 40.800 0.109 0.000 0.947 115 D HN 0.224 nan 8.370 nan 0.000 0.452 116 V N -0.126 119.767 119.914 -0.034 0.000 2.453 116 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 116 V C 2.438 178.381 176.094 -0.252 0.000 1.048 116 V CA 1.127 63.311 62.300 -0.195 0.000 1.049 116 V CB -0.822 30.792 31.823 -0.348 0.000 0.672 116 V HN -0.018 nan 8.190 nan 0.000 0.457 117 F N -0.684 119.147 119.950 -0.199 0.000 2.134 117 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 117 F C 2.268 177.839 175.800 -0.382 0.000 1.097 117 F CA 1.620 59.425 58.000 -0.325 0.000 1.264 117 F CB -0.848 37.906 39.000 -0.411 0.000 1.001 117 F HN 0.129 nan 8.300 nan 0.000 0.479 118 Y N 0.030 120.322 120.300 -0.014 0.000 2.421 118 Y HA -0.167 4.381 4.550 -0.002 0.000 0.292 118 Y C 2.509 178.358 175.900 -0.085 0.000 1.136 118 Y CA 1.453 59.481 58.100 -0.121 0.000 1.255 118 Y CB -1.282 37.134 38.460 -0.073 0.000 0.991 118 Y HN -0.020 nan 8.280 nan 0.000 0.552 119 T N -0.297 114.286 114.554 0.047 0.000 2.708 119 T HA -0.251 4.098 4.350 -0.002 0.000 0.266 119 T C 2.283 176.946 174.700 -0.061 0.000 1.037 119 T CA 1.388 63.482 62.100 -0.009 0.000 1.146 119 T CB -0.632 68.205 68.868 -0.052 0.000 0.865 119 T HN 0.438 nan 8.240 nan 0.000 0.435 120 A N 1.172 123.928 122.820 -0.107 0.000 1.883 120 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 120 A C 2.304 179.798 177.584 -0.150 0.000 1.186 120 A CA 1.465 53.425 52.037 -0.129 0.000 0.624 120 A CB -0.889 18.048 19.000 -0.105 0.000 0.822 120 A HN 0.517 nan 8.150 nan 0.000 0.444 121 I N -0.711 119.726 120.570 -0.221 0.000 2.179 121 I HA -0.336 3.832 4.170 -0.002 0.000 0.242 121 I C 2.855 178.886 176.117 -0.144 0.000 1.088 121 I CA 1.751 62.869 61.300 -0.303 0.000 1.357 121 I CB -0.421 37.203 38.000 -0.626 0.000 1.051 121 I HN 0.436 nan 8.210 nan 0.000 0.409 122 Q N 0.379 120.158 119.800 -0.034 0.000 2.050 122 Q HA -0.237 4.101 4.340 -0.002 0.000 0.202 122 Q C 1.874 177.932 176.000 0.097 0.000 0.980 122 Q CA 1.798 57.652 55.803 0.085 0.000 0.840 122 Q CB -0.103 28.718 28.738 0.138 0.000 0.898 122 Q HN 0.454 nan 8.270 nan 0.000 0.424 123 D N 0.114 120.561 120.400 0.079 0.000 2.144 123 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 123 D C 1.730 178.180 176.300 0.250 0.000 0.984 123 D CA 1.241 55.355 54.000 0.189 0.000 0.834 123 D CB -0.231 40.536 40.800 -0.054 0.000 0.955 123 D HN 0.277 nan 8.370 nan 0.000 0.465 124 A N 1.338 124.206 122.820 0.079 0.000 1.883 124 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 124 A C 2.003 179.615 177.584 0.047 0.000 1.186 124 A CA 1.510 53.580 52.037 0.055 0.000 0.624 124 A CB -0.529 18.441 19.000 -0.050 0.000 0.822 124 A HN 0.123 nan 8.150 nan 0.000 0.444 125 N N 0.206 118.920 118.700 0.023 0.000 2.104 125 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 125 N C 1.631 177.136 175.510 -0.007 0.000 1.024 125 N CA 1.674 54.730 53.050 0.009 0.000 0.853 125 N CB -0.524 37.983 38.487 0.033 0.000 1.008 125 N HN 0.596 nan 8.380 nan 0.000 0.424 126 I N 0.858 121.453 120.570 0.042 0.000 2.142 126 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 126 I C 2.402 178.353 176.117 -0.277 0.000 1.078 126 I CA 0.710 61.983 61.300 -0.046 0.000 1.343 126 I CB -0.264 37.810 38.000 0.123 0.000 1.046 126 I HN 0.087 nan 8.210 nan 0.000 0.405 127 L N 0.584 121.732 121.223 -0.126 0.000 2.042 127 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 127 L C 2.465 179.141 176.870 -0.324 0.000 1.076 127 L CA 1.678 56.328 54.840 -0.317 0.000 0.749 127 L CB -0.173 42.000 42.059 0.191 0.000 0.893 127 L HN 0.193 nan 8.230 nan 0.000 0.432 128 L N -0.432 120.704 121.223 -0.145 0.000 2.141 128 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 128 L C 2.707 179.474 176.870 -0.171 0.000 1.094 128 L CA 1.030 55.802 54.840 -0.112 0.000 0.763 128 L CB -0.698 41.331 42.059 -0.049 0.000 0.908 128 L HN 0.358 nan 8.230 nan 0.000 0.437 129 A N -0.937 121.753 122.820 -0.216 0.000 2.016 129 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 129 A C 2.076 179.472 177.584 -0.313 0.000 1.162 129 A CA 1.068 52.979 52.037 -0.210 0.000 0.662 129 A CB -0.020 18.880 19.000 -0.165 0.000 0.812 129 A HN 0.315 nan 8.150 nan 0.000 0.450 130 E N -1.138 118.718 120.200 -0.574 0.000 2.434 130 E HA 0.158 4.507 4.350 -0.002 0.000 0.207 130 E C 1.644 177.850 176.600 -0.656 0.000 0.929 130 E CA -0.012 55.927 56.400 -0.769 0.000 1.001 130 E CB -0.169 28.611 29.700 -1.534 0.000 1.016 130 E HN 0.620 nan 8.360 nan 0.000 0.502 131 I N 1.867 122.069 120.570 -0.614 0.000 2.454 131 I HA -0.233 3.936 4.170 -0.002 0.000 0.254 131 I C 1.092 177.196 176.117 -0.023 0.000 1.156 131 I CA 1.203 62.381 61.300 -0.203 0.000 1.433 131 I CB 0.231 38.208 38.000 -0.038 0.000 1.082 131 I HN -0.131 nan 8.210 nan 0.000 0.432 132 D N 1.012 121.368 120.400 -0.073 0.000 2.309 132 D HA -0.163 4.476 4.640 -0.002 0.000 0.212 132 D C 1.917 178.216 176.300 -0.002 0.000 0.968 132 D CA 0.925 54.908 54.000 -0.027 0.000 0.882 132 D CB -0.032 40.742 40.800 -0.042 0.000 0.918 132 D HN 0.435 nan 8.370 nan 0.000 0.503 133 K N 0.098 120.500 120.400 0.004 0.000 2.366 133 K HA 0.037 4.356 4.320 -0.002 0.000 0.198 133 K C 0.446 177.098 176.600 0.086 0.000 1.044 133 K CA 0.042 56.357 56.287 0.046 0.000 0.973 133 K CB 0.522 33.058 32.500 0.060 0.000 0.767 133 K HN -0.042 nan 8.250 nan 0.000 0.475 134 V N 5.049 125.037 119.914 0.122 0.000 2.458 134 V HA 0.007 4.126 4.120 -0.002 0.000 0.287 134 V C -2.033 174.093 176.094 0.053 0.000 1.009 134 V CA -1.238 61.128 62.300 0.110 0.000 1.091 134 V CB -0.091 31.824 31.823 0.154 0.000 0.960 134 V HN 0.156 nan 8.190 nan 0.000 0.476 135 P HA 0.281 nan 4.420 nan 0.000 0.270 135 P C 0.511 177.816 177.300 0.008 0.000 1.242 135 P CA 0.992 64.101 63.100 0.015 0.000 0.768 135 P CB 0.626 32.331 31.700 0.007 0.000 0.820 139 E N 2.158 122.320 120.200 -0.064 0.000 2.208 139 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 139 E C 1.715 178.263 176.600 -0.086 0.000 0.988 139 E CA 0.364 56.725 56.400 -0.065 0.000 0.828 139 E CB 0.414 30.090 29.700 -0.041 0.000 0.763 139 E HN 0.458 nan 8.360 nan 0.000 0.478 140 L N 1.525 122.695 121.223 -0.088 0.000 2.056 140 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 140 L C 1.898 178.668 176.870 -0.166 0.000 1.078 140 L CA 1.730 56.515 54.840 -0.092 0.000 0.749 140 L CB -0.223 41.797 42.059 -0.064 0.000 0.901 140 L HN -0.160 nan 8.230 nan 0.000 0.433 141 K N -0.193 120.056 120.400 -0.253 0.000 2.097 141 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 141 K C 2.273 178.436 176.600 -0.728 0.000 1.049 141 K CA 1.514 57.461 56.287 -0.566 0.000 0.933 141 K CB -0.478 31.668 32.500 -0.592 0.000 0.717 141 K HN 0.350 nan 8.250 nan 0.000 0.442 142 R N 0.882 121.161 120.500 -0.368 0.000 2.083 142 R HA -0.083 4.255 4.340 -0.002 0.000 0.237 142 R C 2.238 178.480 176.300 -0.096 0.000 1.137 142 R CA 1.944 57.933 56.100 -0.185 0.000 0.951 142 R CB -0.136 30.122 30.300 -0.069 0.000 0.851 142 R HN 0.027 nan 8.270 nan 0.000 0.434 143 S N 0.156 115.802 115.700 -0.091 0.000 2.368 143 S HA -0.136 4.333 4.470 -0.002 0.000 0.225 143 S C 1.806 176.408 174.600 0.002 0.000 1.030 143 S CA 1.341 59.521 58.200 -0.032 0.000 0.999 143 S CB -0.294 62.885 63.200 -0.036 0.000 0.844 143 S HN 0.398 nan 8.310 nan 0.000 0.459 144 R N 0.205 120.683 120.500 -0.037 0.000 2.081 144 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 144 R C 1.706 178.167 176.300 0.269 0.000 1.131 144 R CA 1.466 57.613 56.100 0.079 0.000 0.960 144 R CB -0.307 30.025 30.300 0.053 0.000 0.856 144 R HN 0.302 nan 8.270 nan 0.000 0.436 145 F N 1.268 121.284 119.950 0.110 0.000 2.186 145 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 145 F C 2.078 177.950 175.800 0.120 0.000 1.090 145 F CA 0.984 59.069 58.000 0.141 0.000 1.307 145 F CB -0.666 38.433 39.000 0.165 0.000 1.019 145 F HN 0.014 nan 8.300 nan 0.000 0.489 146 K N 0.216 120.768 120.400 0.255 0.000 2.026 146 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 146 K C 2.349 179.027 176.600 0.129 0.000 1.048 146 K CA 1.335 57.710 56.287 0.147 0.000 0.929 146 K CB -0.510 32.037 32.500 0.078 0.000 0.713 146 K HN 0.165 nan 8.250 nan 0.000 0.439 147 A N 1.765 124.661 122.820 0.127 0.000 1.908 147 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 147 A C 1.920 179.594 177.584 0.150 0.000 1.181 147 A CA 1.645 53.748 52.037 0.110 0.000 0.627 147 A CB -0.436 18.614 19.000 0.083 0.000 0.818 147 A HN 0.320 nan 8.150 nan 0.000 0.445 148 E N -0.374 119.947 120.200 0.201 0.000 2.110 148 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 148 E C 2.305 178.982 176.600 0.127 0.000 0.988 148 E CA 0.882 57.416 56.400 0.222 0.000 0.804 148 E CB -0.271 29.624 29.700 0.326 0.000 0.745 148 E HN 0.634 nan 8.360 nan 0.000 0.458 149 A N 1.162 124.048 122.820 0.110 0.000 1.898 149 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 149 A C 2.158 179.738 177.584 -0.007 0.000 1.181 149 A CA 0.939 52.995 52.037 0.032 0.000 0.620 149 A CB -0.499 18.552 19.000 0.085 0.000 0.819 149 A HN 0.117 nan 8.150 nan 0.000 0.442 150 I N -1.571 119.021 120.570 0.037 0.000 2.226 150 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 150 I C 1.564 177.676 176.117 -0.007 0.000 1.100 150 I CA 0.431 61.742 61.300 0.019 0.000 1.374 150 I CB -0.324 37.703 38.000 0.044 0.000 1.057 150 I HN 0.436 nan 8.210 nan 0.000 0.413 154 S N 1.725 117.326 115.700 -0.166 0.000 2.368 154 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 154 S C 1.621 176.107 174.600 -0.190 0.000 1.030 154 S CA 1.553 59.690 58.200 -0.105 0.000 0.999 154 S CB -0.220 62.892 63.200 -0.148 0.000 0.844 154 S HN 0.282 nan 8.310 nan 0.000 0.459 155 L N 1.747 122.660 121.223 -0.517 0.000 2.046 155 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 155 L C 2.220 178.964 176.870 -0.210 0.000 1.077 155 L CA 1.593 56.138 54.840 -0.493 0.000 0.747 155 L CB -0.820 40.563 42.059 -1.126 0.000 0.896 155 L HN 0.142 nan 8.230 nan 0.000 0.432 156 S N -1.525 114.012 115.700 -0.271 0.000 2.355 156 S HA -0.179 4.290 4.470 -0.002 0.000 0.222 156 S C 1.854 176.275 174.600 -0.298 0.000 1.031 156 S CA 1.339 59.444 58.200 -0.159 0.000 0.993 156 S CB -0.562 62.514 63.200 -0.206 0.000 0.859 156 S HN 0.456 nan 8.310 nan 0.000 0.453 157 Y N 0.716 120.898 120.300 -0.197 0.000 2.165 157 Y HA -0.126 4.422 4.550 -0.002 0.000 0.286 157 Y C 2.149 178.004 175.900 -0.077 0.000 1.155 157 Y CA 0.878 58.882 58.100 -0.161 0.000 1.164 157 Y CB -0.766 37.665 38.460 -0.049 0.000 0.978 157 Y HN 0.281 nan 8.280 nan 0.000 0.513 158 F N -0.686 119.260 119.950 -0.007 0.000 2.095 158 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 158 F C 1.966 177.694 175.800 -0.119 0.000 1.104 158 F CA 1.305 59.260 58.000 -0.076 0.000 1.232 158 F CB -0.892 38.088 39.000 -0.033 0.000 0.987 158 F HN -0.034 nan 8.300 nan 0.000 0.475 159 F N 0.998 120.699 119.950 -0.415 0.000 2.171 159 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 159 F C 2.381 177.830 175.800 -0.585 0.000 1.090 159 F CA 1.657 59.301 58.000 -0.593 0.000 1.293 159 F CB -1.036 37.662 39.000 -0.504 0.000 1.013 159 F HN 0.138 nan 8.300 nan 0.000 0.486 160 I N -3.432 116.891 120.570 -0.411 0.000 2.617 160 I HA -0.092 4.077 4.170 -0.002 0.000 0.256 160 I C 1.957 178.131 176.117 0.094 0.000 1.167 160 I CA 0.767 61.995 61.300 -0.120 0.000 1.469 160 I CB -0.973 36.945 38.000 -0.136 0.000 1.098 160 I HN -0.149 nan 8.210 nan 0.000 0.436 161 V N 1.937 121.818 119.914 -0.054 0.000 2.295 161 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 161 V C 2.857 178.889 176.094 -0.104 0.000 1.049 161 V CA 2.037 64.325 62.300 -0.021 0.000 1.024 161 V CB -0.840 30.941 31.823 -0.070 0.000 0.648 161 V HN 0.433 nan 8.190 nan 0.000 0.447 162 R N -0.012 120.157 120.500 -0.552 0.000 2.105 162 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 162 R C 2.305 178.712 176.300 0.178 0.000 1.135 162 R CA 1.542 57.254 56.100 -0.647 0.000 0.967 162 R CB -0.473 28.960 30.300 -1.444 0.000 0.861 162 R HN 0.558 nan 8.270 nan 0.000 0.442 163 A N -0.236 122.612 122.820 0.047 0.000 1.935 163 A HA 0.003 4.322 4.320 -0.002 0.000 0.214 163 A C 1.386 178.896 177.584 -0.125 0.000 1.178 163 A CA 0.836 52.863 52.037 -0.016 0.000 0.640 163 A CB 0.038 18.747 19.000 -0.484 0.000 0.825 163 A HN 0.222 nan 8.150 nan 0.000 0.447 164 F N -1.738 118.371 119.950 0.265 0.000 2.746 164 F HA 0.429 4.955 4.527 -0.002 0.000 0.313 164 F C 1.652 177.508 175.800 0.094 0.000 1.095 164 F CA 0.380 58.520 58.000 0.233 0.000 1.224 164 F CB 0.396 39.645 39.000 0.415 0.000 1.060 164 F HN 0.479 nan 8.300 nan 0.000 0.584 165 G N 0.348 109.280 108.800 0.221 0.000 2.520 165 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 165 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 165 G C -0.858 174.165 174.900 0.205 0.000 1.161 165 G CA -0.409 44.786 45.100 0.159 0.000 0.946 165 G HN 0.056 nan 8.290 nan 0.000 0.565 166 D N 1.320 121.821 120.400 0.168 0.000 2.488 166 D HA 0.422 5.061 4.640 -0.002 0.000 0.238 166 D C 0.846 177.270 176.300 0.206 0.000 1.138 166 D CA 1.163 55.256 54.000 0.156 0.000 0.873 166 D CB 1.298 42.177 40.800 0.133 0.000 1.183 166 D HN 1.414 nan 8.370 nan 0.000 0.458 167 V N -0.624 119.370 119.914 0.133 0.000 3.049 167 V HA 0.619 4.738 4.120 -0.002 0.000 0.309 167 V C -2.929 173.190 176.094 0.041 0.000 1.148 167 V CA -2.596 59.720 62.300 0.026 0.000 0.990 167 V CB 2.216 34.053 31.823 0.025 0.000 1.039 167 V HN 0.196 nan 8.190 nan 0.000 0.430 168 P HA 0.220 nan 4.420 nan 0.000 0.267 168 P C -1.592 175.875 177.300 0.279 0.000 1.205 168 P CA 0.517 63.653 63.100 0.061 0.000 0.765 168 P CB -0.083 31.554 31.700 -0.105 0.000 0.828 169 Y N 5.561 125.938 120.300 0.128 0.000 2.328 169 Y HA 0.529 5.078 4.550 -0.002 0.000 0.333 169 Y C -0.982 175.026 175.900 0.179 0.000 0.958 169 Y CA -0.648 57.462 58.100 0.018 0.000 1.167 169 Y CB 0.878 39.230 38.460 -0.179 0.000 1.151 169 Y HN 0.408 nan 8.280 nan 0.000 0.470 170 Y N 1.406 121.474 120.300 -0.386 0.000 2.552 170 Y HA 0.514 5.062 4.550 -0.002 0.000 0.337 170 Y C -0.223 175.457 175.900 -0.366 0.000 1.094 170 Y CA -0.722 57.178 58.100 -0.333 0.000 1.028 170 Y CB 1.388 39.778 38.460 -0.116 0.000 1.321 170 Y HN 0.427 nan 8.280 nan 0.000 0.456 171 T N -2.412 112.053 114.554 -0.149 0.000 3.043 171 T HA 0.284 4.633 4.350 -0.002 0.000 0.272 171 T C -0.363 174.353 174.700 0.027 0.000 0.990 171 T CA -0.321 61.708 62.100 -0.119 0.000 0.897 171 T CB -0.316 68.464 68.868 -0.146 0.000 1.111 171 T HN 0.504 nan 8.240 nan 0.000 0.529 172 N N 2.876 121.642 118.700 0.110 0.000 2.442 172 N HA 0.581 5.320 4.740 -0.002 0.000 0.265 172 N C 0.467 176.037 175.510 0.101 0.000 1.138 172 N CA 0.010 53.104 53.050 0.074 0.000 0.956 172 N CB 1.324 39.834 38.487 0.038 0.000 1.067 172 N HN 0.597 nan 8.380 nan 0.000 0.474 179 L N 2.565 123.743 121.223 -0.076 0.000 2.362 179 L HA 1.057 5.396 4.340 -0.002 0.000 0.271 179 L C -2.432 174.442 176.870 0.005 0.000 1.002 179 L CA -2.087 52.732 54.840 -0.036 0.000 0.818 179 L CB 1.661 43.696 42.059 -0.039 0.000 1.298 179 L HN 0.527 nan 8.230 nan 0.000 0.420 180 P HA 0.320 nan 4.420 nan 0.000 0.274 180 P C -0.797 176.545 177.300 0.070 0.000 1.256 180 P CA -0.553 62.579 63.100 0.053 0.000 0.795 180 P CB 0.630 32.360 31.700 0.050 0.000 1.038 181 R N -0.029 120.528 120.500 0.095 0.000 2.489 181 R HA 0.243 4.582 4.340 -0.002 0.000 0.287 181 R C 0.287 176.640 176.300 0.089 0.000 1.053 181 R CA 0.332 56.495 56.100 0.106 0.000 1.036 181 R CB -0.333 30.062 30.300 0.159 0.000 0.966 181 R HN 0.436 nan 8.270 nan 0.000 0.432 182 T N 3.226 117.832 114.554 0.086 0.000 2.845 182 T HA 0.052 4.401 4.350 -0.002 0.000 0.288 182 T C 0.610 175.336 174.700 0.043 0.000 0.980 182 T CA -0.661 61.475 62.100 0.060 0.000 1.071 182 T CB 0.876 69.779 68.868 0.058 0.000 0.941 182 T HN 0.510 nan 8.240 nan 0.000 0.487 186 I N 0.671 121.201 120.570 -0.066 0.000 2.226 186 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 186 I C 2.331 178.263 176.117 -0.308 0.000 1.100 186 I CA 1.808 63.018 61.300 -0.151 0.000 1.374 186 I CB -0.234 37.679 38.000 -0.145 0.000 1.057 186 I HN 0.235 nan 8.210 nan 0.000 0.413 187 V N 1.239 120.955 119.914 -0.331 0.000 2.255 187 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 187 V C 2.419 178.323 176.094 -0.317 0.000 1.051 187 V CA 1.856 63.856 62.300 -0.500 0.000 1.018 187 V CB -0.585 31.076 31.823 -0.271 0.000 0.641 187 V HN 0.362 nan 8.190 nan 0.000 0.445 188 L N -0.646 120.492 121.223 -0.141 0.000 2.046 188 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 188 L C 2.706 179.518 176.870 -0.096 0.000 1.077 188 L CA 1.732 56.533 54.840 -0.065 0.000 0.747 188 L CB -0.652 41.411 42.059 0.007 0.000 0.896 188 L HN 0.368 nan 8.230 nan 0.000 0.432 189 Q N -0.343 119.396 119.800 -0.102 0.000 2.124 189 Q HA -0.101 4.237 4.340 -0.002 0.000 0.202 189 Q C 0.705 176.649 176.000 -0.094 0.000 0.977 189 Q CA 0.617 56.382 55.803 -0.064 0.000 0.850 189 Q CB -0.067 28.655 28.738 -0.026 0.000 0.901 189 Q HN 0.475 nan 8.270 nan 0.000 0.429 193 A N 0.260 123.075 122.820 -0.008 0.000 1.933 193 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 193 A C 1.545 179.134 177.584 0.009 0.000 1.175 193 A CA 2.201 54.240 52.037 0.002 0.000 0.628 193 A CB -0.358 18.641 19.000 -0.002 0.000 0.814 193 A HN 0.464 nan 8.150 nan 0.000 0.444 194 D N -0.129 120.279 120.400 0.013 0.000 2.183 194 D HA -0.047 4.592 4.640 -0.002 0.000 0.203 194 D C 1.891 178.203 176.300 0.020 0.000 0.969 194 D CA 0.898 54.912 54.000 0.023 0.000 0.842 194 D CB -0.199 40.623 40.800 0.037 0.000 0.957 194 D HN 0.473 nan 8.370 nan 0.000 0.484 195 L N 0.194 121.426 121.223 0.016 0.000 2.131 195 L HA -0.099 4.240 4.340 -0.002 0.000 0.206 195 L C 2.458 179.336 176.870 0.014 0.000 1.087 195 L CA 0.484 55.339 54.840 0.024 0.000 0.767 195 L CB -0.278 41.795 42.059 0.023 0.000 0.917 195 L HN -0.073 nan 8.230 nan 0.000 0.441 196 Q N 0.919 120.723 119.800 0.007 0.000 2.096 196 Q HA -0.194 4.144 4.340 -0.002 0.000 0.208 196 Q C -0.644 175.355 176.000 -0.002 0.000 0.993 196 Q CA 2.252 58.056 55.803 0.003 0.000 0.862 196 Q CB -1.225 27.517 28.738 0.006 0.000 0.915 196 Q HN 0.232 nan 8.270 nan 0.000 0.416 197 P HA -0.124 nan 4.420 nan 0.000 0.219 197 P C 0.721 178.014 177.300 -0.012 0.000 1.146 197 P CA 1.073 64.171 63.100 -0.004 0.000 0.808 197 P CB -0.118 31.583 31.700 0.001 0.000 0.779 198 L N -1.878 119.340 121.223 -0.009 0.000 2.191 198 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 198 L C 2.289 179.126 176.870 -0.055 0.000 1.103 198 L CA 1.235 56.062 54.840 -0.021 0.000 0.769 198 L CB -0.828 41.230 42.059 -0.002 0.000 0.908 198 L HN 0.029 nan 8.230 nan 0.000 0.438 199 L N -0.893 120.299 121.223 -0.052 0.000 2.084 199 L HA -0.077 4.262 4.340 -0.002 0.000 0.202 199 L C 2.133 178.969 176.870 -0.056 0.000 1.074 199 L CA 0.802 55.598 54.840 -0.075 0.000 0.757 199 L CB -0.500 41.528 42.059 -0.053 0.000 0.918 199 L HN 0.160 nan 8.230 nan 0.000 0.444 200 D N 0.103 120.484 120.400 -0.031 0.000 2.149 200 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 200 D C 1.464 177.751 176.300 -0.022 0.000 0.972 200 D CA 1.055 55.043 54.000 -0.020 0.000 0.835 200 D CB -0.152 40.642 40.800 -0.009 0.000 0.966 200 D HN 0.220 nan 8.370 nan 0.000 0.476 201 D N -0.054 120.331 120.400 -0.025 0.000 2.363 201 D HA -0.050 4.589 4.640 -0.002 0.000 0.226 201 D C 0.107 176.387 176.300 -0.033 0.000 1.020 201 D CA 0.582 54.568 54.000 -0.023 0.000 0.892 201 D CB 0.159 40.948 40.800 -0.019 0.000 0.900 201 D HN 0.108 nan 8.370 nan 0.000 0.531 202 D N -0.420 119.950 120.400 -0.049 0.000 2.861 202 D HA 0.103 4.742 4.640 -0.002 0.000 0.357 202 D C -1.712 174.540 176.300 -0.081 0.000 1.250 202 D CA -1.573 52.386 54.000 -0.069 0.000 0.802 202 D CB 0.861 41.607 40.800 -0.091 0.000 1.141 202 D HN -0.113 nan 8.370 nan 0.000 0.489 203 P HA -0.021 nan 4.420 nan 0.000 0.220 203 P C 1.307 178.594 177.300 -0.021 0.000 1.148 203 P CA 0.706 63.788 63.100 -0.029 0.000 0.803 203 P CB 0.245 31.942 31.700 -0.006 0.000 0.782 204 G N -0.240 108.542 108.800 -0.031 0.000 2.985 204 G HA2 0.225 4.184 3.960 -0.002 0.000 0.209 204 G HA3 0.225 4.184 3.960 -0.002 0.000 0.209 204 G C 0.768 175.635 174.900 -0.055 0.000 1.165 204 G CA 0.387 45.478 45.100 -0.014 0.000 0.776 204 G HN 0.389 nan 8.290 nan 0.000 0.541 205 A N -0.135 122.590 122.820 -0.159 0.000 2.687 205 A HA -0.196 4.123 4.320 -0.002 0.000 0.299 205 A C 1.214 178.691 177.584 -0.179 0.000 1.497 205 A CA 1.577 53.436 52.037 -0.297 0.000 0.751 205 A CB -1.849 16.778 19.000 -0.623 0.000 1.048 205 A HN 0.549 nan 8.150 nan 0.000 0.464 206 E N -1.137 118.994 120.200 -0.115 0.000 2.132 206 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 206 E C 1.859 178.422 176.600 -0.062 0.000 0.951 206 E CA 0.834 57.192 56.400 -0.071 0.000 0.843 206 E CB -0.050 29.624 29.700 -0.044 0.000 0.807 206 E HN 0.533 nan 8.360 nan 0.000 0.467 207 V N 1.606 121.482 119.914 -0.064 0.000 2.307 207 V HA -0.116 4.003 4.120 -0.002 0.000 0.245 207 V C 1.159 177.240 176.094 -0.021 0.000 1.045 207 V CA 1.170 63.448 62.300 -0.037 0.000 1.024 207 V CB -0.132 31.670 31.823 -0.035 0.000 0.651 207 V HN 0.158 nan 8.190 nan 0.000 0.449 208 L N 1.524 122.698 121.223 -0.082 0.000 2.318 208 L HA 0.411 4.750 4.340 -0.002 0.000 0.277 208 L C -2.592 174.126 176.870 -0.253 0.000 1.008 208 L CA -1.831 52.945 54.840 -0.107 0.000 0.846 208 L CB 1.590 43.585 42.059 -0.107 0.000 1.220 208 L HN 0.102 nan 8.230 nan 0.000 0.423 209 P HA -0.021 nan 4.420 nan 0.000 0.269 209 P C 0.121 177.211 177.300 -0.349 0.000 1.217 209 P CA -0.020 62.870 63.100 -0.351 0.000 0.783 209 P CB 0.544 31.989 31.700 -0.426 0.000 0.898 210 W N 0.325 121.507 121.300 -0.197 0.000 2.338 210 W HA -0.063 4.596 4.660 -0.001 0.000 0.304 210 W C 1.180 177.624 176.519 -0.125 0.000 1.212 210 W CA 1.292 58.538 57.345 -0.165 0.000 1.264 210 W CB -0.220 29.054 29.460 -0.311 0.000 1.142 210 W HN 0.267 nan 8.180 nan 0.000 0.512 211 S N -2.316 113.378 115.700 -0.010 0.000 2.579 211 S HA 0.491 4.960 4.470 -0.002 0.000 0.272 211 S C -1.665 172.808 174.600 -0.212 0.000 1.141 211 S CA -0.855 57.336 58.200 -0.016 0.000 0.843 211 S CB 0.595 63.836 63.200 0.068 0.000 1.122 211 S HN -0.093 nan 8.310 nan 0.000 0.468 212 Y N 1.093 121.464 120.300 0.118 0.000 2.409 212 Y HA 0.425 4.973 4.550 -0.003 0.000 0.339 212 Y C 1.494 177.441 175.900 0.078 0.000 1.033 212 Y CA -0.478 57.672 58.100 0.085 0.000 1.094 212 Y CB 1.940 40.448 38.460 0.080 0.000 1.210 212 Y HN 0.646 nan 8.280 nan 0.000 0.456 213 S N 0.128 115.952 115.700 0.207 0.000 2.425 213 S HA -0.084 4.385 4.470 -0.002 0.000 0.225 213 S C 0.824 175.463 174.600 0.066 0.000 1.024 213 S CA 0.321 58.586 58.200 0.109 0.000 0.951 213 S CB -0.029 63.201 63.200 0.050 0.000 0.796 213 S HN 0.592 nan 8.310 nan 0.000 0.498 214 S N 0.812 116.559 115.700 0.077 0.000 2.533 214 S HA 0.092 4.561 4.470 -0.002 0.000 0.282 214 S C 0.717 175.377 174.600 0.099 0.000 1.304 214 S CA -0.468 57.731 58.200 -0.001 0.000 1.063 214 S CB 0.026 63.227 63.200 0.002 0.000 0.881 214 S HN 0.324 nan 8.310 nan 0.000 0.493 215 Y N 3.163 123.475 120.300 0.020 0.000 2.384 215 Y HA -0.088 4.461 4.550 -0.001 0.000 0.289 215 Y C 2.746 178.630 175.900 -0.026 0.000 1.152 215 Y CA 1.028 59.132 58.100 0.006 0.000 1.258 215 Y CB -1.314 37.147 38.460 0.002 0.000 0.979 215 Y HN 0.825 nan 8.280 nan 0.000 0.549 216 S N -2.366 113.390 115.700 0.094 0.000 2.481 216 S HA -0.043 4.426 4.470 -0.002 0.000 0.231 216 S C 1.683 176.234 174.600 -0.082 0.000 0.996 216 S CA 1.081 59.279 58.200 -0.003 0.000 0.942 216 S CB -0.243 62.939 63.200 -0.029 0.000 0.768 216 S HN 0.248 nan 8.310 nan 0.000 0.520 217 S N 0.064 115.711 115.700 -0.089 0.000 2.593 217 S HA 0.306 4.775 4.470 -0.002 0.000 0.235 217 S C 0.370 174.920 174.600 -0.083 0.000 1.059 217 S CA -0.508 57.541 58.200 -0.253 0.000 0.953 217 S CB 0.143 62.983 63.200 -0.600 0.000 0.897 217 S HN 0.506 nan 8.310 nan 0.000 0.507 218 K N 1.689 122.151 120.400 0.104 0.000 2.402 218 K HA 0.314 4.633 4.320 -0.002 0.000 0.285 218 K C 1.163 177.848 176.600 0.141 0.000 1.054 218 K CA 0.949 57.368 56.287 0.220 0.000 1.001 218 K CB -0.083 32.559 32.500 0.237 0.000 0.946 218 K HN 0.283 nan 8.250 nan 0.000 0.473 219 G N 3.930 112.841 108.800 0.185 0.000 2.320 219 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.242 219 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.242 219 G C 0.656 175.540 174.900 -0.027 0.000 1.033 219 G CA 0.560 45.719 45.100 0.097 0.000 0.620 219 G HN 0.758 nan 8.290 nan 0.000 0.517 220 I N -2.472 118.065 120.570 -0.055 0.000 4.018 220 I HA 0.552 4.721 4.170 -0.002 0.000 0.337 220 I C 0.588 176.618 176.117 -0.145 0.000 1.327 220 I CA -0.359 60.839 61.300 -0.170 0.000 1.100 220 I CB 0.272 38.179 38.000 -0.156 0.000 1.025 220 I HN -0.072 nan 8.210 nan 0.000 0.396 221 R N 2.436 122.905 120.500 -0.051 0.000 2.562 221 R HA 0.639 4.978 4.340 -0.002 0.000 0.298 221 R C -0.346 176.174 176.300 0.368 0.000 0.961 221 R CA -0.577 55.512 56.100 -0.017 0.000 0.881 221 R CB 1.952 32.025 30.300 -0.378 0.000 1.159 221 R HN 0.204 nan 8.270 nan 0.000 0.450 222 A N 2.023 125.110 122.820 0.444 0.000 2.567 222 A HA 0.181 4.500 4.320 -0.002 0.000 0.240 222 A C 0.589 178.286 177.584 0.189 0.000 1.053 222 A CA 0.294 52.386 52.037 0.091 0.000 0.755 222 A CB -0.039 18.752 19.000 -0.349 0.000 0.978 222 A HN 0.808 nan 8.150 nan 0.000 0.507 223 S N 1.992 117.735 115.700 0.072 0.000 2.759 223 S HA 0.536 5.005 4.470 -0.002 0.000 0.310 223 S C 1.072 175.607 174.600 -0.109 0.000 1.123 223 S CA -0.326 57.879 58.200 0.009 0.000 0.959 223 S CB 1.138 64.389 63.200 0.085 0.000 1.172 223 S HN 0.783 nan 8.310 nan 0.000 0.539 224 R N -0.009 120.393 120.500 -0.164 0.000 2.091 224 R HA -0.062 4.277 4.340 -0.002 0.000 0.238 224 R C 2.196 178.465 176.300 -0.052 0.000 1.136 224 R CA 1.884 57.832 56.100 -0.254 0.000 0.959 224 R CB -1.340 28.537 30.300 -0.705 0.000 0.856 224 R HN 0.871 nan 8.270 nan 0.000 0.437 225 G N -0.575 108.341 108.800 0.194 0.000 2.422 225 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 225 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 225 G C 1.397 176.349 174.900 0.087 0.000 1.146 225 G CA 0.907 46.146 45.100 0.232 0.000 0.769 225 G HN 0.357 nan 8.290 nan 0.000 0.547 226 S N 0.187 115.908 115.700 0.035 0.000 2.359 226 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 226 S C 2.494 177.083 174.600 -0.019 0.000 1.035 226 S CA 1.285 59.480 58.200 -0.007 0.000 1.018 226 S CB -0.413 62.522 63.200 -0.442 0.000 0.876 226 S HN 0.195 nan 8.310 nan 0.000 0.448 227 V N 2.152 121.980 119.914 -0.143 0.000 2.295 227 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 227 V C 2.113 178.236 176.094 0.049 0.000 1.049 227 V CA 1.635 63.962 62.300 0.044 0.000 1.024 227 V CB -0.732 31.081 31.823 -0.018 0.000 0.648 227 V HN 0.429 nan 8.190 nan 0.000 0.447 228 I N 0.393 120.976 120.570 0.022 0.000 2.179 228 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 228 I C 2.680 178.781 176.117 -0.027 0.000 1.088 228 I CA 1.568 62.882 61.300 0.022 0.000 1.357 228 I CB -0.615 37.438 38.000 0.088 0.000 1.051 228 I HN 0.288 nan 8.210 nan 0.000 0.409 229 A N 0.632 123.415 122.820 -0.062 0.000 1.877 229 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 229 A C 1.452 178.757 177.584 -0.466 0.000 1.186 229 A CA 0.925 52.812 52.037 -0.250 0.000 0.620 229 A CB -0.788 18.009 19.000 -0.338 0.000 0.822 229 A HN 0.293 nan 8.150 nan 0.000 0.443 234 I N 1.052 121.481 120.570 -0.234 0.000 2.179 234 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 234 I C 1.974 178.078 176.117 -0.022 0.000 1.088 234 I CA 1.241 62.440 61.300 -0.168 0.000 1.357 234 I CB -0.205 37.641 38.000 -0.257 0.000 1.051 234 I HN 0.343 nan 8.210 nan 0.000 0.409 235 N N 0.916 119.576 118.700 -0.065 0.000 2.104 235 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 235 N C 1.954 177.390 175.510 -0.124 0.000 1.024 235 N CA 1.437 54.423 53.050 -0.106 0.000 0.853 235 N CB -0.246 38.243 38.487 0.005 0.000 1.008 235 N HN 0.342 nan 8.380 nan 0.000 0.424 236 L N -1.166 120.047 121.223 -0.017 0.000 2.217 236 L HA -0.082 4.256 4.340 -0.002 0.000 0.211 236 L C 2.037 178.878 176.870 -0.048 0.000 1.107 236 L CA 0.565 55.371 54.840 -0.057 0.000 0.783 236 L CB -0.283 41.766 42.059 -0.017 0.000 0.919 236 L HN 0.200 nan 8.230 nan 0.000 0.442 237 W N 0.013 121.316 121.300 0.006 0.000 2.418 237 W HA -0.078 4.581 4.660 -0.001 0.000 0.292 237 W C 2.269 178.805 176.519 0.028 0.000 1.213 237 W CA 0.738 58.151 57.345 0.113 0.000 1.283 237 W CB -0.327 29.301 29.460 0.280 0.000 1.119 237 W HN -0.014 nan 8.180 nan 0.000 0.542 238 L N -0.697 120.514 121.223 -0.019 0.000 2.201 238 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 238 L C 2.156 178.841 176.870 -0.308 0.000 1.105 238 L CA 0.585 55.205 54.840 -0.366 0.000 0.775 238 L CB -0.982 40.372 42.059 -1.176 0.000 0.913 238 L HN -0.187 nan 8.230 nan 0.000 0.440 239 V N -0.272 119.479 119.914 -0.271 0.000 2.332 239 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 239 V C 2.474 178.446 176.094 -0.204 0.000 1.055 239 V CA 2.078 64.248 62.300 -0.217 0.000 1.038 239 V CB -0.373 31.148 31.823 -0.503 0.000 0.651 239 V HN 0.484 nan 8.190 nan 0.000 0.450 240 Q N -0.495 119.127 119.800 -0.297 0.000 2.096 240 Q HA -0.048 4.291 4.340 -0.002 0.000 0.197 240 Q C 1.632 177.313 176.000 -0.533 0.000 0.964 240 Q CA 1.921 57.416 55.803 -0.512 0.000 0.838 240 Q CB -0.182 28.036 28.738 -0.867 0.000 0.906 240 Q HN 0.602 nan 8.270 nan 0.000 0.444 241 F N -0.760 119.165 119.950 -0.042 0.000 2.721 241 F HA 0.271 4.797 4.527 -0.002 0.000 0.301 241 F C 0.223 176.055 175.800 0.054 0.000 1.096 241 F CA 0.009 58.027 58.000 0.029 0.000 1.308 241 F CB 0.640 39.681 39.000 0.068 0.000 1.086 241 F HN 0.019 nan 8.300 nan 0.000 0.587 242 D N -0.217 120.282 120.400 0.164 0.000 2.861 242 D HA 0.377 5.016 4.640 -0.002 0.000 0.357 242 D C 1.201 177.615 176.300 0.190 0.000 1.250 242 D CA 0.083 54.197 54.000 0.191 0.000 0.802 242 D CB 0.357 41.309 40.800 0.253 0.000 1.141 242 D HN 0.055 nan 8.370 nan 0.000 0.489 243 A N 0.177 123.049 122.820 0.087 0.000 2.070 243 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 243 A C 2.104 179.717 177.584 0.048 0.000 1.159 243 A CA 1.773 53.837 52.037 0.045 0.000 0.656 243 A CB -0.486 18.508 19.000 -0.011 0.000 0.800 243 A HN 0.421 nan 8.150 nan 0.000 0.453 244 Q N -0.521 119.310 119.800 0.053 0.000 2.291 244 Q HA -0.108 4.231 4.340 -0.002 0.000 0.206 244 Q C 0.852 176.846 176.000 -0.010 0.000 0.976 244 Q CA 1.743 57.560 55.803 0.023 0.000 0.875 244 Q CB -1.338 27.416 28.738 0.026 0.000 0.927 244 Q HN 0.897 nan 8.270 nan 0.000 0.450 245 N N 0.556 119.244 118.700 -0.021 0.000 2.238 245 N HA 0.165 4.904 4.740 -0.002 0.000 0.222 245 N C 1.189 176.513 175.510 -0.311 0.000 1.133 245 N CA 0.278 53.199 53.050 -0.216 0.000 0.854 245 N CB 0.423 38.691 38.487 -0.364 0.000 1.041 245 N HN 0.662 nan 8.380 nan 0.000 0.510 246 K N 1.159 121.528 120.400 -0.053 0.000 2.147 246 K HA -0.207 4.112 4.320 -0.002 0.000 0.205 246 K C 1.666 178.256 176.600 -0.017 0.000 1.049 246 K CA 1.224 57.501 56.287 -0.017 0.000 0.936 246 K CB 0.010 32.498 32.500 -0.020 0.000 0.722 246 K HN 0.266 nan 8.250 nan 0.000 0.446 247 E N 1.001 121.212 120.200 0.018 0.000 2.085 247 E HA -0.300 4.049 4.350 -0.002 0.000 0.194 247 E C 2.289 178.899 176.600 0.016 0.000 0.994 247 E CA 1.418 57.865 56.400 0.078 0.000 0.801 247 E CB -0.019 29.700 29.700 0.032 0.000 0.743 247 E HN 0.380 nan 8.360 nan 0.000 0.453 248 Q N -0.298 119.419 119.800 -0.138 0.000 2.084 248 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 248 Q C 1.742 177.671 176.000 -0.119 0.000 0.978 248 Q CA 1.846 57.544 55.803 -0.175 0.000 0.844 248 Q CB -0.467 28.087 28.738 -0.308 0.000 0.898 248 Q HN 0.441 nan 8.270 nan 0.000 0.426 249 Y N -1.148 119.132 120.300 -0.033 0.000 2.181 249 Y HA -0.212 4.337 4.550 -0.002 0.000 0.288 249 Y C 2.013 177.896 175.900 -0.029 0.000 1.146 249 Y CA 1.168 59.225 58.100 -0.073 0.000 1.164 249 Y CB -0.908 37.454 38.460 -0.164 0.000 0.982 249 Y HN 0.183 nan 8.280 nan 0.000 0.515 250 Y N -0.031 120.348 120.300 0.132 0.000 2.181 250 Y HA -0.194 4.355 4.550 -0.002 0.000 0.288 250 Y C 2.485 178.418 175.900 0.055 0.000 1.146 250 Y CA 1.079 59.224 58.100 0.075 0.000 1.164 250 Y CB -0.664 37.822 38.460 0.045 0.000 0.982 250 Y HN 0.013 nan 8.280 nan 0.000 0.515 251 R N -0.119 120.496 120.500 0.193 0.000 2.096 251 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 251 R C 1.864 178.215 176.300 0.086 0.000 1.127 251 R CA 1.367 57.533 56.100 0.111 0.000 0.968 251 R CB -0.322 30.015 30.300 0.062 0.000 0.861 251 R HN 0.349 nan 8.270 nan 0.000 0.440 252 N N 0.236 118.989 118.700 0.089 0.000 2.120 252 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 252 N C 1.827 177.368 175.510 0.052 0.000 1.024 252 N CA 1.114 54.206 53.050 0.070 0.000 0.852 252 N CB -0.356 38.191 38.487 0.100 0.000 1.003 252 N HN 0.015 nan 8.380 nan 0.000 0.424 253 V N 0.658 120.623 119.914 0.084 0.000 2.343 253 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 253 V C 2.397 178.485 176.094 -0.009 0.000 1.051 253 V CA 1.036 63.368 62.300 0.053 0.000 1.036 253 V CB -0.482 31.414 31.823 0.122 0.000 0.654 253 V HN 0.066 nan 8.190 nan 0.000 0.451 254 V N 0.069 120.014 119.914 0.053 0.000 2.343 254 V HA -0.245 3.873 4.120 -0.002 0.000 0.247 254 V C 2.537 178.567 176.094 -0.107 0.000 1.051 254 V CA 2.385 64.700 62.300 0.025 0.000 1.036 254 V CB -0.715 31.194 31.823 0.144 0.000 0.654 254 V HN 0.580 nan 8.190 nan 0.000 0.451 255 S N -0.047 115.630 115.700 -0.038 0.000 2.383 255 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 255 S C 1.894 176.447 174.600 -0.078 0.000 1.026 255 S CA 1.299 59.475 58.200 -0.039 0.000 0.981 255 S CB -0.320 62.880 63.200 0.000 0.000 0.818 255 S HN 0.461 nan 8.310 nan 0.000 0.472 256 L N 1.073 122.241 121.223 -0.092 0.000 2.093 256 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 256 L C 2.757 179.521 176.870 -0.178 0.000 1.085 256 L CA 1.147 55.937 54.840 -0.084 0.000 0.755 256 L CB -1.014 41.012 42.059 -0.055 0.000 0.904 256 L HN 0.420 nan 8.230 nan 0.000 0.435 257 G N -0.452 108.071 108.800 -0.461 0.000 2.418 257 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 257 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 257 G C 1.415 175.956 174.900 -0.600 0.000 1.158 257 G CA 0.596 45.121 45.100 -0.959 0.000 0.771 257 G HN 0.395 nan 8.290 nan 0.000 0.545 258 E N -0.007 119.947 120.200 -0.409 0.000 2.077 258 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 258 E C 2.341 178.955 176.600 0.024 0.000 0.989 258 E CA 1.179 57.544 56.400 -0.057 0.000 0.800 258 E CB -0.038 29.665 29.700 0.005 0.000 0.746 258 E HN 0.474 nan 8.360 nan 0.000 0.452 259 E N 1.007 121.224 120.200 0.028 0.000 2.072 259 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 259 E C 1.926 178.682 176.600 0.260 0.000 0.985 259 E CA 0.537 57.023 56.400 0.144 0.000 0.801 259 E CB -0.233 29.543 29.700 0.127 0.000 0.750 259 E HN 0.146 nan 8.360 nan 0.000 0.452 260 L N 1.070 122.420 121.223 0.210 0.000 2.043 260 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 260 L C 1.602 178.595 176.870 0.205 0.000 1.075 260 L CA 1.933 56.962 54.840 0.316 0.000 0.752 260 L CB -0.381 41.839 42.059 0.268 0.000 0.891 260 L HN 0.097 nan 8.230 nan 0.000 0.432 261 E N -0.171 120.121 120.200 0.155 0.000 2.494 261 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 261 E C 1.565 178.150 176.600 -0.024 0.000 1.074 261 E CA 0.258 56.728 56.400 0.116 0.000 0.867 261 E CB -0.077 29.737 29.700 0.191 0.000 0.924 261 E HN 0.574 nan 8.360 nan 0.000 0.502 262 R N 0.694 121.148 120.500 -0.077 0.000 2.356 262 R HA 0.031 4.370 4.340 -0.002 0.000 0.234 262 R C 1.374 177.292 176.300 -0.638 0.000 0.929 262 R CA 0.169 56.168 56.100 -0.169 0.000 1.084 262 R CB -0.185 30.146 30.300 0.052 0.000 1.105 262 R HN 0.146 nan 8.270 nan 0.000 0.515 263 N N 0.380 118.470 118.700 -1.016 0.000 2.520 263 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 263 N C 0.325 175.162 175.510 -1.120 0.000 1.068 263 N CA 0.484 52.425 53.050 -1.849 0.000 0.911 263 N CB -0.036 37.558 38.487 -1.488 0.000 0.961 263 N HN -0.049 nan 8.380 nan 0.000 0.446 264 N N -0.667 117.663 118.700 -0.617 0.000 2.740 264 N HA -0.174 4.565 4.740 -0.002 0.000 0.248 264 N C 0.760 176.073 175.510 -0.328 0.000 1.062 264 N CA 1.230 54.056 53.050 -0.374 0.000 0.704 264 N CB -1.493 36.812 38.487 -0.303 0.000 0.968 264 N HN 0.812 nan 8.380 nan 0.000 0.547 265 G N -2.355 106.249 108.800 -0.327 0.000 2.176 265 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.253 265 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.253 265 G C 1.168 175.898 174.900 -0.282 0.000 0.979 265 G CA 1.111 46.070 45.100 -0.235 0.000 0.641 265 G HN 1.289 nan 8.290 nan 0.000 0.530 266 A N -0.905 121.629 122.820 -0.477 0.000 1.933 266 A HA 0.355 4.674 4.320 -0.002 0.000 0.218 266 A C 0.954 178.314 177.584 -0.375 0.000 1.175 266 A CA 1.684 53.426 52.037 -0.492 0.000 0.628 266 A CB -0.231 18.311 19.000 -0.763 0.000 0.814 266 A HN 0.852 nan 8.150 nan 0.000 0.444 267 Y N -0.443 119.663 120.300 -0.323 0.000 2.409 267 Y HA 0.580 5.129 4.550 -0.002 0.000 0.339 267 Y C 0.466 176.116 175.900 -0.418 0.000 1.033 267 Y CA -1.384 56.434 58.100 -0.470 0.000 1.094 267 Y CB 1.516 39.404 38.460 -0.953 0.000 1.210 267 Y HN 0.238 nan 8.280 nan 0.000 0.456 268 S N 1.317 117.000 115.700 -0.028 0.000 2.596 268 S HA 0.694 5.162 4.470 -0.002 0.000 0.270 268 S C -1.578 173.194 174.600 0.286 0.000 1.155 268 S CA -1.143 57.147 58.200 0.151 0.000 0.827 268 S CB 1.147 64.400 63.200 0.089 0.000 1.130 268 S HN 0.520 nan 8.310 nan 0.000 0.467 269 L N 2.088 123.487 121.223 0.294 0.000 2.278 269 L HA 0.373 4.712 4.340 -0.002 0.000 0.287 269 L C -0.680 176.259 176.870 0.114 0.000 1.072 269 L CA -0.817 54.143 54.840 0.200 0.000 0.819 269 L CB 0.439 42.583 42.059 0.141 0.000 1.176 269 L HN 0.538 nan 8.230 nan 0.000 0.435 270 L N 2.962 124.238 121.223 0.087 0.000 2.464 270 L HA 0.108 4.447 4.340 -0.002 0.000 0.264 270 L C 0.789 177.689 176.870 0.049 0.000 1.199 270 L CA 0.359 55.234 54.840 0.058 0.000 0.818 270 L CB 0.078 42.159 42.059 0.036 0.000 1.102 270 L HN 0.506 nan 8.230 nan 0.000 0.473 271 D N 0.820 121.248 120.400 0.046 0.000 2.488 271 D HA -0.100 4.538 4.640 -0.002 0.000 0.238 271 D C 1.187 177.515 176.300 0.046 0.000 1.138 271 D CA 0.031 54.056 54.000 0.042 0.000 0.873 271 D CB 0.863 41.700 40.800 0.061 0.000 1.183 271 D HN 0.459 nan 8.370 nan 0.000 0.458 272 I N 4.082 124.659 120.570 0.012 0.000 2.335 272 I HA -0.261 3.908 4.170 -0.002 0.000 0.251 272 I C 1.678 177.841 176.117 0.077 0.000 1.129 272 I CA 1.126 62.439 61.300 0.022 0.000 1.402 272 I CB -0.209 37.726 38.000 -0.108 0.000 1.069 272 I HN 0.408 nan 8.210 nan 0.000 0.424 273 N N 0.825 119.571 118.700 0.078 0.000 2.571 273 N HA -0.038 4.701 4.740 -0.002 0.000 0.189 273 N C 0.518 176.078 175.510 0.085 0.000 1.154 273 N CA 0.460 53.558 53.050 0.080 0.000 0.907 273 N CB 0.027 38.559 38.487 0.074 0.000 0.977 273 N HN 0.346 nan 8.380 nan 0.000 0.449 274 R N -0.228 120.324 120.500 0.087 0.000 2.662 274 R HA 0.293 4.632 4.340 -0.002 0.000 0.396 274 R C 1.133 177.484 176.300 0.085 0.000 1.096 274 R CA -0.230 55.917 56.100 0.078 0.000 1.081 274 R CB -0.291 30.042 30.300 0.055 0.000 1.382 274 R HN -0.022 nan 8.270 nan 0.000 0.580 275 S N 1.150 116.940 115.700 0.150 0.000 2.392 275 S HA -0.214 4.255 4.470 -0.002 0.000 0.232 275 S C 1.938 176.633 174.600 0.158 0.000 1.041 275 S CA 2.215 60.542 58.200 0.210 0.000 1.026 275 S CB -0.021 63.471 63.200 0.486 0.000 0.845 275 S HN 0.590 nan 8.310 nan 0.000 0.465 276 S N 0.986 116.786 115.700 0.167 0.000 2.419 276 S HA -0.049 4.420 4.470 -0.002 0.000 0.233 276 S C 1.773 176.435 174.600 0.104 0.000 1.016 276 S CA 1.086 59.392 58.200 0.177 0.000 0.974 276 S CB -0.566 62.727 63.200 0.156 0.000 0.786 276 S HN 0.319 nan 8.310 nan 0.000 0.492 277 V N 2.075 122.014 119.914 0.042 0.000 2.453 277 V HA -0.064 4.055 4.120 -0.002 0.000 0.247 277 V C 2.417 178.473 176.094 -0.064 0.000 1.048 277 V CA 1.542 63.843 62.300 0.002 0.000 1.049 277 V CB -0.788 31.039 31.823 0.006 0.000 0.672 277 V HN 0.499 nan 8.190 nan 0.000 0.457 278 I N -0.446 120.014 120.570 -0.184 0.000 2.127 278 I HA -0.251 3.918 4.170 -0.002 0.000 0.241 278 I C 2.170 178.038 176.117 -0.415 0.000 1.075 278 I CA 1.930 62.986 61.300 -0.406 0.000 1.334 278 I CB -0.474 37.048 38.000 -0.797 0.000 1.040 278 I HN 0.239 nan 8.210 nan 0.000 0.405 279 F N 0.784 120.789 119.950 0.090 0.000 2.710 279 F HA 0.128 4.654 4.527 -0.002 0.000 0.298 279 F C 2.405 178.292 175.800 0.144 0.000 1.137 279 F CA 0.510 58.599 58.000 0.148 0.000 1.444 279 F CB -0.940 38.165 39.000 0.175 0.000 1.111 279 F HN -0.037 nan 8.300 nan 0.000 0.580 280 A N 0.270 123.193 122.820 0.172 0.000 1.969 280 A HA 0.384 4.703 4.320 -0.002 0.000 0.218 280 A C 1.569 179.197 177.584 0.074 0.000 1.169 280 A CA 1.111 53.215 52.037 0.112 0.000 0.635 280 A CB -1.059 17.971 19.000 0.050 0.000 0.810 280 A HN 0.543 nan 8.150 nan 0.000 0.445 281 G N -3.865 104.969 108.800 0.057 0.000 2.663 281 G HA2 0.434 4.393 3.960 -0.002 0.000 0.686 281 G HA3 0.434 4.393 3.960 -0.002 0.000 0.686 281 G C 0.932 175.832 174.900 0.000 0.000 1.246 281 G CA 0.265 45.388 45.100 0.037 0.000 0.795 281 G HN 2.071 nan 8.290 nan 0.000 0.627 282 G N -1.453 107.356 108.800 0.016 0.000 2.148 282 G HA2 0.133 4.092 3.960 -0.002 0.000 0.254 282 G HA3 0.133 4.092 3.960 -0.002 0.000 0.254 282 G C 1.084 176.008 174.900 0.041 0.000 0.981 282 G CA 1.647 46.764 45.100 0.027 0.000 0.670 282 G HN 2.591 nan 8.290 nan 0.000 0.528 283 S N -0.901 114.818 115.700 0.031 0.000 2.645 283 S HA 0.519 4.987 4.470 -0.002 0.000 0.266 283 S C 0.815 175.461 174.600 0.076 0.000 1.258 283 S CA 0.307 58.529 58.200 0.036 0.000 0.990 283 S CB 1.373 64.571 63.200 -0.003 0.000 0.967 283 S HN -0.012 nan 8.310 nan 0.000 0.556 284 D N 0.039 120.487 120.400 0.081 0.000 2.378 284 D HA 0.052 4.691 4.640 -0.002 0.000 0.227 284 D C 1.286 177.659 176.300 0.121 0.000 1.012 284 D CA 0.646 54.714 54.000 0.113 0.000 0.905 284 D CB -0.074 40.776 40.800 0.083 0.000 0.895 284 D HN 0.819 nan 8.370 nan 0.000 0.532 285 E N -0.051 120.205 120.200 0.092 0.000 2.415 285 E HA 0.104 4.453 4.350 -0.002 0.000 0.197 285 E C 0.994 177.649 176.600 0.091 0.000 1.007 285 E CA -0.157 56.312 56.400 0.115 0.000 0.890 285 E CB 0.303 30.067 29.700 0.105 0.000 0.891 285 E HN 0.091 nan 8.360 nan 0.000 0.496 286 G N 0.703 109.547 108.800 0.074 0.000 2.442 286 G HA2 0.223 4.182 3.960 -0.002 0.000 0.249 286 G HA3 0.223 4.182 3.960 -0.002 0.000 0.249 286 G C 0.414 175.350 174.900 0.059 0.000 1.263 286 G CA -0.328 44.827 45.100 0.092 0.000 0.846 286 G HN 0.172 nan 8.290 nan 0.000 0.555 287 L N 0.801 122.104 121.223 0.133 0.000 2.526 287 L HA 0.438 4.777 4.340 -0.002 0.000 0.210 287 L C 0.053 177.138 176.870 0.359 0.000 1.048 287 L CA 0.165 55.086 54.840 0.135 0.000 0.852 287 L CB 0.308 42.458 42.059 0.150 0.000 1.128 287 L HN 0.471 nan 8.230 nan 0.000 0.482 288 F N 0.555 120.673 119.950 0.280 0.000 2.596 288 F HA 0.469 4.994 4.527 -0.002 0.000 0.311 288 F C -1.234 174.686 175.800 0.200 0.000 1.116 288 F CA -0.734 57.419 58.000 0.254 0.000 0.957 288 F CB 1.712 40.935 39.000 0.372 0.000 1.250 288 F HN -0.118 nan 8.300 nan 0.000 0.444 289 E N 5.620 125.336 120.200 -0.806 0.000 2.340 289 E HA 0.510 4.859 4.350 -0.002 0.000 0.273 289 E C -1.344 174.915 176.600 -0.568 0.000 0.891 289 E CA -0.924 55.217 56.400 -0.432 0.000 0.757 289 E CB 3.115 32.731 29.700 -0.140 0.000 1.231 289 E HN 0.472 nan 8.360 nan 0.000 0.439 290 I N 1.953 122.435 120.570 -0.147 0.000 2.331 290 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 290 I C 0.119 176.364 176.117 0.213 0.000 0.998 290 I CA -0.510 60.829 61.300 0.065 0.000 1.267 290 I CB 1.251 39.330 38.000 0.132 0.000 1.386 290 I HN 0.516 nan 8.210 nan 0.000 0.476 291 A N 6.705 129.610 122.820 0.141 0.000 2.409 291 A HA 0.311 4.630 4.320 -0.002 0.000 0.262 291 A C -0.225 177.355 177.584 -0.007 0.000 1.113 291 A CA -0.148 51.922 52.037 0.055 0.000 0.790 291 A CB 0.436 19.417 19.000 -0.031 0.000 1.046 291 A HN 0.768 nan 8.150 nan 0.000 0.496 292 Q N 1.265 120.920 119.800 -0.242 0.000 2.309 292 Q HA 0.405 4.744 4.340 -0.002 0.000 0.264 292 Q C -1.250 174.551 176.000 -0.331 0.000 1.008 292 Q CA -0.653 54.779 55.803 -0.618 0.000 0.853 292 Q CB 1.200 29.315 28.738 -1.038 0.000 1.314 292 Q HN 0.762 nan 8.270 nan 0.000 0.448 293 N N 4.529 123.042 118.700 -0.311 0.000 2.685 293 N HA 0.166 4.905 4.740 -0.002 0.000 0.252 293 N C 0.249 175.633 175.510 -0.210 0.000 1.261 293 N CA -0.037 52.891 53.050 -0.203 0.000 0.768 293 N CB 0.642 39.046 38.487 -0.139 0.000 1.304 293 N HN 0.792 nan 8.380 nan 0.000 0.536 294 I N 1.551 121.989 120.570 -0.219 0.000 2.194 294 I HA -0.356 3.813 4.170 -0.002 0.000 0.246 294 I C 2.391 178.432 176.117 -0.126 0.000 1.093 294 I CA 2.013 63.185 61.300 -0.213 0.000 1.355 294 I CB -0.344 37.574 38.000 -0.137 0.000 1.046 294 I HN 0.669 nan 8.210 nan 0.000 0.413 295 N N 0.089 118.738 118.700 -0.085 0.000 2.364 295 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 295 N C 1.633 177.110 175.510 -0.056 0.000 1.022 295 N CA 1.721 54.740 53.050 -0.051 0.000 0.883 295 N CB -1.137 37.327 38.487 -0.038 0.000 0.965 295 N HN 0.459 nan 8.380 nan 0.000 0.438 296 F N -0.787 119.116 119.950 -0.078 0.000 2.647 296 F HA 0.582 5.108 4.527 -0.002 0.000 0.300 296 F C 1.619 177.368 175.800 -0.085 0.000 1.106 296 F CA 0.879 58.837 58.000 -0.071 0.000 1.313 296 F CB -1.532 37.426 39.000 -0.069 0.000 1.007 296 F HN 1.025 nan 8.300 nan 0.000 0.536 297 N N 0.391 119.028 118.700 -0.105 0.000 2.747 297 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 297 N C -0.098 175.330 175.510 -0.136 0.000 1.107 297 N CA 1.140 54.121 53.050 -0.116 0.000 0.707 297 N CB -2.743 35.700 38.487 -0.072 0.000 1.054 297 N HN 0.831 nan 8.380 nan 0.000 0.555 298 E N -0.433 119.663 120.200 -0.173 0.000 2.267 298 E HA 0.538 4.886 4.350 -0.002 0.000 0.241 298 E C -0.541 175.879 176.600 -0.299 0.000 0.950 298 E CA -0.349 55.943 56.400 -0.179 0.000 0.776 298 E CB 0.477 30.088 29.700 -0.149 0.000 1.207 298 E HN 0.725 nan 8.360 nan 0.000 0.436 299 I N 2.750 123.152 120.570 -0.280 0.000 2.436 299 I HA 0.336 4.504 4.170 -0.002 0.000 0.289 299 I C -0.070 175.957 176.117 -0.151 0.000 1.010 299 I CA -0.962 60.109 61.300 -0.381 0.000 1.098 299 I CB 0.789 38.481 38.000 -0.514 0.000 1.266 299 I HN 0.211 nan 8.210 nan 0.000 0.434 304 A N 0.478 123.337 122.820 0.066 0.000 2.123 304 A HA 0.192 4.511 4.320 -0.002 0.000 0.214 304 A C 0.514 178.134 177.584 0.059 0.000 1.152 304 A CA 0.676 52.729 52.037 0.027 0.000 0.728 304 A CB -0.045 18.917 19.000 -0.063 0.000 0.814 304 A HN 0.144 nan 8.150 nan 0.000 0.464 305 K N -0.251 120.208 120.400 0.099 0.000 2.267 305 K HA 0.290 4.609 4.320 -0.002 0.000 0.282 305 K C 0.169 176.831 176.600 0.103 0.000 1.078 305 K CA -0.562 55.784 56.287 0.098 0.000 0.903 305 K CB 0.750 33.333 32.500 0.139 0.000 1.111 305 K HN 0.282 nan 8.250 nan 0.000 0.475 306 F N 2.708 122.614 119.950 -0.073 0.000 2.087 306 F HA -0.348 4.177 4.527 -0.002 0.000 0.299 306 F C 2.439 178.199 175.800 -0.067 0.000 1.100 306 F CA 2.057 60.028 58.000 -0.049 0.000 1.226 306 F CB -0.144 38.758 39.000 -0.164 0.000 0.983 306 F HN 0.582 nan 8.300 nan 0.000 0.479 307 S N -0.125 115.560 115.700 -0.025 0.000 2.374 307 S HA -0.242 4.227 4.470 -0.002 0.000 0.227 307 S C 1.718 176.312 174.600 -0.010 0.000 1.037 307 S CA 1.901 60.126 58.200 0.042 0.000 1.024 307 S CB -0.623 62.693 63.200 0.193 0.000 0.861 307 S HN 0.518 nan 8.310 nan 0.000 0.456 308 D N 0.913 121.309 120.400 -0.006 0.000 2.348 308 D HA 0.052 4.691 4.640 -0.002 0.000 0.216 308 D C 1.326 177.588 176.300 -0.064 0.000 0.970 308 D CA 0.408 54.404 54.000 -0.007 0.000 0.889 308 D CB -0.324 40.500 40.800 0.040 0.000 0.912 308 D HN 0.417 nan 8.370 nan 0.000 0.524 309 N N -0.151 118.444 118.700 -0.174 0.000 2.392 309 N HA -0.036 4.703 4.740 -0.002 0.000 0.177 309 N C 1.452 176.603 175.510 -0.597 0.000 1.066 309 N CA 0.298 53.170 53.050 -0.298 0.000 0.895 309 N CB 1.128 39.491 38.487 -0.207 0.000 0.988 309 N HN 0.167 nan 8.380 nan 0.000 0.457 310 V N -3.003 116.590 119.914 -0.535 0.000 3.159 310 V HA 0.455 4.574 4.120 -0.002 0.000 0.333 310 V C 0.220 176.272 176.094 -0.070 0.000 1.424 310 V CA -0.338 61.694 62.300 -0.447 0.000 1.125 310 V CB 0.017 31.493 31.823 -0.579 0.000 1.075 310 V HN -0.159 nan 8.190 nan 0.000 0.482 311 S N 0.331 116.040 115.700 0.015 0.000 2.566 311 S HA 0.790 5.259 4.470 -0.002 0.000 0.298 311 S C -0.285 174.389 174.600 0.124 0.000 1.083 311 S CA 0.052 58.350 58.200 0.163 0.000 0.978 311 S CB 1.934 65.261 63.200 0.213 0.000 1.073 311 S HN 0.653 nan 8.310 nan 0.000 0.491 312 Y N -0.675 119.632 120.300 0.012 0.000 2.619 312 Y HA 0.229 4.778 4.550 -0.002 0.000 0.273 312 Y C 1.940 177.793 175.900 -0.079 0.000 1.175 312 Y CA 0.436 58.498 58.100 -0.064 0.000 1.157 312 Y CB -0.672 37.728 38.460 -0.100 0.000 1.329 312 Y HN 0.565 nan 8.280 nan 0.000 0.503 313 S N 0.871 116.119 115.700 -0.754 0.000 2.402 313 S HA -0.185 4.284 4.470 -0.002 0.000 0.229 313 S C 1.604 175.994 174.600 -0.351 0.000 1.021 313 S CA 0.978 58.863 58.200 -0.525 0.000 0.974 313 S CB -1.358 61.505 63.200 -0.562 0.000 0.800 313 S HN 0.759 nan 8.310 nan 0.000 0.484 314 C N -0.083 118.916 119.300 -0.501 0.000 2.626 314 C HA 0.535 4.994 4.460 -0.002 0.000 0.266 314 C C 1.717 176.509 174.990 -0.331 0.000 1.317 314 C CA -0.643 58.074 59.018 -0.501 0.000 1.716 314 C CB -1.629 25.574 27.740 -0.895 0.000 1.819 314 C HN 0.534 nan 8.230 nan 0.000 0.578 315 L N 0.600 121.679 121.223 -0.239 0.000 2.766 315 L HA 0.250 4.589 4.340 -0.002 0.000 0.242 315 L C 0.104 176.918 176.870 -0.094 0.000 1.136 315 L CA -0.093 54.657 54.840 -0.149 0.000 0.933 315 L CB -0.431 41.564 42.059 -0.107 0.000 1.241 315 L HN 0.272 nan 8.230 nan 0.000 0.522 316 N N 1.911 120.559 118.700 -0.086 0.000 2.705 316 N HA -0.181 4.558 4.740 -0.002 0.000 0.255 316 N C -0.288 175.212 175.510 -0.015 0.000 1.008 316 N CA 1.103 54.126 53.050 -0.045 0.000 0.742 316 N CB -0.874 37.578 38.487 -0.058 0.000 0.906 316 N HN 0.479 nan 8.380 nan 0.000 0.541 317 K N -0.055 120.357 120.400 0.020 0.000 2.281 317 K HA 0.508 4.827 4.320 -0.002 0.000 0.242 317 K C 0.342 176.975 176.600 0.056 0.000 0.971 317 K CA -0.606 55.695 56.287 0.023 0.000 0.834 317 K CB 1.623 34.136 32.500 0.021 0.000 1.181 317 K HN -0.037 nan 8.250 nan 0.000 0.435 321 L N -0.175 121.041 121.223 -0.012 0.000 2.056 321 L HA 0.236 4.575 4.340 -0.002 0.000 0.207 321 L C 0.395 177.402 176.870 0.229 0.000 1.078 321 L CA 1.933 56.821 54.840 0.080 0.000 0.749 321 L CB -0.310 41.788 42.059 0.065 0.000 0.901 321 L HN 0.458 nan 8.230 nan 0.000 0.433 322 F N -2.360 117.672 119.950 0.138 0.000 2.711 322 F HA 0.577 5.103 4.527 -0.002 0.000 0.313 322 F C -0.693 175.162 175.800 0.091 0.000 1.141 322 F CA -1.509 56.499 58.000 0.013 0.000 0.941 322 F CB 0.208 39.110 39.000 -0.163 0.000 1.349 322 F HN -0.066 nan 8.300 nan 0.000 0.464 323 C N -0.542 118.895 119.300 0.229 0.000 2.994 323 C HA 0.765 5.224 4.460 -0.002 0.000 0.304 323 C C -1.301 173.801 174.990 0.187 0.000 1.273 323 C CA -1.100 58.073 59.018 0.258 0.000 1.537 323 C CB 1.004 28.873 27.740 0.214 0.000 2.001 323 C HN 0.868 nan 8.230 nan 0.000 0.471 324 Y N 1.352 121.827 120.300 0.291 0.000 2.299 324 Y HA 0.450 4.999 4.550 -0.002 0.000 0.326 324 Y C 1.397 177.419 175.900 0.204 0.000 1.164 324 Y CA 0.787 59.045 58.100 0.264 0.000 1.234 324 Y CB 1.120 39.811 38.460 0.385 0.000 1.219 324 Y HN 0.954 nan 8.280 nan 0.000 0.497 325 S N 1.808 117.688 115.700 0.300 0.000 2.593 325 S HA -0.029 4.439 4.470 -0.002 0.000 0.300 325 S C 1.421 176.201 174.600 0.299 0.000 1.267 325 S CA 0.197 58.544 58.200 0.245 0.000 1.065 325 S CB 0.213 63.546 63.200 0.221 0.000 0.807 325 S HN 1.003 nan 8.310 nan 0.000 0.499 326 G N 3.600 112.529 108.800 0.216 0.000 2.422 326 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.218 326 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.218 326 G C 1.092 176.105 174.900 0.189 0.000 1.140 326 G CA 0.702 45.931 45.100 0.214 0.000 0.775 326 G HN 0.802 nan 8.290 nan 0.000 0.545 327 D N -0.280 120.213 120.400 0.154 0.000 2.117 327 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 327 D C 1.951 178.342 176.300 0.152 0.000 0.987 327 D CA 0.837 54.902 54.000 0.109 0.000 0.829 327 D CB -0.295 40.564 40.800 0.099 0.000 0.961 327 D HN 0.342 nan 8.370 nan 0.000 0.460 328 Y N 1.774 122.143 120.300 0.115 0.000 2.128 328 Y HA -0.119 4.429 4.550 -0.002 0.000 0.284 328 Y C 1.204 177.182 175.900 0.130 0.000 1.154 328 Y CA 0.958 59.144 58.100 0.144 0.000 1.149 328 Y CB -0.397 38.195 38.460 0.220 0.000 0.976 328 Y HN -0.141 nan 8.280 nan 0.000 0.505 332 L N 0.830 121.737 121.223 -0.527 0.000 2.056 332 L HA 0.399 4.738 4.340 -0.002 0.000 0.207 332 L C -0.225 176.246 176.870 -0.664 0.000 1.078 332 L CA 1.925 56.392 54.840 -0.622 0.000 0.749 332 L CB -0.214 41.423 42.059 -0.704 0.000 0.901 332 L HN 0.295 nan 8.230 nan 0.000 0.433 333 F N 1.178 121.013 119.950 -0.192 0.000 2.453 333 F HA 0.417 4.943 4.527 -0.002 0.000 0.358 333 F C -1.768 173.984 175.800 -0.079 0.000 1.129 333 F CA -2.705 55.226 58.000 -0.116 0.000 1.200 333 F CB -0.246 38.666 39.000 -0.147 0.000 1.431 333 F HN -0.021 nan 8.300 nan 0.000 0.503 337 E N 0.964 121.212 120.200 0.081 0.000 2.266 337 E HA 0.340 4.689 4.350 -0.002 0.000 0.268 337 E C -1.256 175.375 176.600 0.051 0.000 0.879 337 E CA -1.096 55.340 56.400 0.060 0.000 0.762 337 E CB 1.567 31.289 29.700 0.037 0.000 1.199 337 E HN -0.062 nan 8.360 nan 0.000 0.422 338 D N 1.942 122.369 120.400 0.046 0.000 2.443 338 D HA 0.148 4.786 4.640 -0.002 0.000 0.239 338 D C -0.649 175.682 176.300 0.050 0.000 1.136 338 D CA 0.935 54.961 54.000 0.043 0.000 0.879 338 D CB 0.581 41.405 40.800 0.040 0.000 1.195 338 D HN 0.269 nan 8.370 nan 0.000 0.443 339 D N 0.248 120.674 120.400 0.043 0.000 2.301 339 D HA 0.133 4.772 4.640 -0.002 0.000 0.203 339 D C 0.111 176.392 176.300 -0.031 0.000 1.300 339 D CA -0.550 53.472 54.000 0.038 0.000 0.899 339 D CB 0.824 41.697 40.800 0.122 0.000 1.597 339 D HN 0.196 nan 8.370 nan 0.000 0.538 340 A N 3.780 126.571 122.820 -0.048 0.000 2.070 340 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 340 A C 1.919 179.333 177.584 -0.283 0.000 1.159 340 A CA 1.066 53.046 52.037 -0.095 0.000 0.656 340 A CB -0.145 18.864 19.000 0.015 0.000 0.800 340 A HN 0.602 nan 8.150 nan 0.000 0.453 341 R N -0.094 120.146 120.500 -0.434 0.000 2.152 341 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 341 R C 1.976 177.998 176.300 -0.463 0.000 1.117 341 R CA 1.461 57.088 56.100 -0.789 0.000 0.981 341 R CB -0.214 29.573 30.300 -0.854 0.000 0.870 341 R HN 0.533 nan 8.270 nan 0.000 0.451 342 K N 0.606 120.786 120.400 -0.367 0.000 2.009 342 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 342 K C 1.894 178.408 176.600 -0.144 0.000 1.049 342 K CA 1.710 57.801 56.287 -0.326 0.000 0.929 342 K CB -0.019 32.331 32.500 -0.250 0.000 0.714 342 K HN 0.097 nan 8.250 nan 0.000 0.440 343 E N 0.595 120.715 120.200 -0.134 0.000 2.158 343 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 343 E C 1.819 178.372 176.600 -0.078 0.000 0.982 343 E CA 0.725 57.073 56.400 -0.088 0.000 0.823 343 E CB 0.112 29.770 29.700 -0.070 0.000 0.766 343 E HN 0.186 nan 8.360 nan 0.000 0.468 344 L N -1.334 119.818 121.223 -0.119 0.000 2.416 344 L HA 0.048 4.387 4.340 -0.002 0.000 0.216 344 L C 1.189 178.096 176.870 0.060 0.000 1.098 344 L CA 0.219 55.023 54.840 -0.061 0.000 0.840 344 L CB 0.103 42.107 42.059 -0.092 0.000 0.981 344 L HN 0.243 nan 8.230 nan 0.000 0.462 345 W N -0.901 120.220 121.300 -0.298 0.000 3.058 345 W HA 0.286 4.945 4.660 -0.002 0.000 0.306 345 W C 0.236 176.231 176.519 -0.872 0.000 1.188 345 W CA -0.775 56.212 57.345 -0.597 0.000 1.651 345 W CB -0.036 29.021 29.460 -0.672 0.000 1.051 345 W HN -0.170 nan 8.180 nan 0.000 0.592 346 F N 1.074 120.942 119.950 -0.136 0.000 2.593 346 F HA 0.256 4.782 4.527 -0.002 0.000 0.320 346 F C 0.623 176.310 175.800 -0.188 0.000 1.060 346 F CA -1.402 56.489 58.000 -0.182 0.000 0.940 346 F CB 0.898 39.758 39.000 -0.232 0.000 1.268 346 F HN -0.347 nan 8.300 nan 0.000 0.475 347 D N -0.314 120.111 120.400 0.042 0.000 2.433 347 D HA 0.067 4.706 4.640 -0.002 0.000 0.255 347 D C 0.644 176.944 176.300 -0.001 0.000 1.226 347 D CA -0.357 53.647 54.000 0.006 0.000 1.015 347 D CB 0.394 41.214 40.800 0.034 0.000 1.091 347 D HN 0.743 nan 8.370 nan 0.000 0.527 348 E N -1.171 119.027 120.200 -0.003 0.000 2.409 348 E HA -0.109 4.240 4.350 -0.002 0.000 0.198 348 E C 0.714 177.295 176.600 -0.031 0.000 1.024 348 E CA 0.567 56.951 56.400 -0.027 0.000 0.861 348 E CB 0.029 29.729 29.700 0.000 0.000 0.788 348 E HN 0.326 nan 8.360 nan 0.000 0.521 349 K N 0.453 120.859 120.400 0.010 0.000 2.469 349 K HA 0.118 4.437 4.320 -0.002 0.000 0.201 349 K C 1.515 178.112 176.600 -0.005 0.000 1.028 349 K CA -0.227 56.078 56.287 0.031 0.000 1.170 349 K CB 0.168 32.724 32.500 0.092 0.000 0.874 349 K HN 0.207 nan 8.250 nan 0.000 0.507 350 I N 0.317 120.802 120.570 -0.141 0.000 2.181 350 I HA -0.375 3.794 4.170 -0.002 0.000 0.247 350 I C 0.884 176.862 176.117 -0.231 0.000 1.081 350 I CA 1.796 62.917 61.300 -0.298 0.000 1.340 350 I CB 0.124 37.693 38.000 -0.719 0.000 1.036 350 I HN 0.255 nan 8.210 nan 0.000 0.417 351 Y N 0.485 120.769 120.300 -0.026 0.000 2.466 351 Y HA 0.234 4.783 4.550 -0.002 0.000 0.272 351 Y C 1.525 177.439 175.900 0.024 0.000 1.169 351 Y CA -0.142 57.947 58.100 -0.018 0.000 1.285 351 Y CB -0.845 37.583 38.460 -0.053 0.000 1.078 351 Y HN 0.042 nan 8.280 nan 0.000 0.523 352 S N 0.794 116.586 115.700 0.154 0.000 2.552 352 S HA -0.006 4.463 4.470 -0.002 0.000 0.289 352 S C 1.407 176.081 174.600 0.123 0.000 1.304 352 S CA 0.505 58.781 58.200 0.127 0.000 1.063 352 S CB 0.426 63.694 63.200 0.113 0.000 0.848 352 S HN 0.536 nan 8.310 nan 0.000 0.499 353 T N 1.338 115.949 114.554 0.096 0.000 3.122 353 T HA 0.218 4.567 4.350 -0.002 0.000 0.250 353 T C 0.686 175.420 174.700 0.057 0.000 1.067 353 T CA -0.056 62.090 62.100 0.078 0.000 0.966 353 T CB -0.024 68.881 68.868 0.062 0.000 1.002 353 T HN 0.451 nan 8.240 nan 0.000 0.542 354 S N 0.671 116.411 115.700 0.066 0.000 2.549 354 S HA 0.315 4.784 4.470 -0.002 0.000 0.279 354 S C 0.553 175.176 174.600 0.038 0.000 1.321 354 S CA -0.621 57.613 58.200 0.057 0.000 1.054 354 S CB 0.670 63.916 63.200 0.077 0.000 0.899 354 S HN 0.228 nan 8.310 nan 0.000 0.497 355 V N 4.774 124.680 119.914 -0.014 0.000 3.043 355 V HA 0.225 4.344 4.120 -0.002 0.000 0.357 355 V C 0.156 176.232 176.094 -0.031 0.000 1.372 355 V CA -0.214 62.001 62.300 -0.142 0.000 1.214 355 V CB -0.106 31.595 31.823 -0.203 0.000 1.224 355 V HN 0.811 nan 8.190 nan 0.000 0.507 356 S N 1.131 116.900 115.700 0.116 0.000 2.513 356 S HA 0.176 4.645 4.470 -0.002 0.000 0.276 356 S C 1.612 176.355 174.600 0.238 0.000 1.254 356 S CA 0.246 58.532 58.200 0.144 0.000 1.053 356 S CB 1.578 64.824 63.200 0.077 0.000 0.958 356 S HN 0.714 nan 8.310 nan 0.000 0.491 357 S N 3.362 119.178 115.700 0.194 0.000 2.408 357 S HA -0.290 4.179 4.470 -0.002 0.000 0.241 357 S C 1.965 176.524 174.600 -0.068 0.000 1.080 357 S CA 1.969 60.186 58.200 0.029 0.000 1.109 357 S CB -1.104 62.106 63.200 0.018 0.000 0.966 357 S HN 0.883 nan 8.310 nan 0.000 0.449 358 S N 1.560 117.250 115.700 -0.017 0.000 2.481 358 S HA 0.462 4.931 4.470 -0.002 0.000 0.231 358 S C 0.879 175.457 174.600 -0.037 0.000 0.996 358 S CA 0.204 58.385 58.200 -0.032 0.000 0.942 358 S CB -0.286 62.912 63.200 -0.004 0.000 0.768 358 S HN 1.085 nan 8.310 nan 0.000 0.520 359 A N 2.532 125.345 122.820 -0.012 0.000 3.317 359 A HA 0.593 4.912 4.320 -0.002 0.000 0.307 359 A C -2.720 174.875 177.584 0.019 0.000 1.003 359 A CA -1.420 50.621 52.037 0.007 0.000 0.882 359 A CB 0.583 19.612 19.000 0.047 0.000 1.136 359 A HN 0.403 nan 8.150 nan 0.000 0.488 360 P HA 0.430 nan 4.420 nan 0.000 0.276 360 P C -0.838 176.474 177.300 0.021 0.000 1.252 360 P CA -0.099 62.862 63.100 -0.233 0.000 0.802 360 P CB 1.121 32.272 31.700 -0.914 0.000 1.035 361 K N -0.227 120.295 120.400 0.203 0.000 2.477 361 K HA 0.628 4.947 4.320 -0.002 0.000 0.255 361 K C -0.732 176.079 176.600 0.353 0.000 0.952 361 K CA -0.840 55.626 56.287 0.297 0.000 0.826 361 K CB 2.496 35.147 32.500 0.252 0.000 1.331 361 K HN 0.562 nan 8.250 nan 0.000 0.437 362 E N 2.066 122.459 120.200 0.322 0.000 2.393 362 E HA 0.489 4.837 4.350 -0.002 0.000 0.273 362 E C -1.109 175.553 176.600 0.102 0.000 0.918 362 E CA -1.100 55.445 56.400 0.241 0.000 0.773 362 E CB 1.851 31.704 29.700 0.257 0.000 1.275 362 E HN 0.516 nan 8.360 nan 0.000 0.451 363 I N 1.868 122.444 120.570 0.011 0.000 2.354 363 I HA 0.204 4.372 4.170 -0.002 0.000 0.292 363 I C 0.634 176.494 176.117 -0.428 0.000 0.989 363 I CA -0.663 60.511 61.300 -0.211 0.000 1.188 363 I CB 1.531 39.472 38.000 -0.097 0.000 1.342 363 I HN 0.679 nan 8.210 nan 0.000 0.457 364 K N 5.686 125.602 120.400 -0.807 0.000 2.387 364 K HA 0.177 4.496 4.320 -0.002 0.000 0.203 364 K C 1.371 177.377 176.600 -0.990 0.000 1.030 364 K CA -0.291 55.059 56.287 -1.563 0.000 1.099 364 K CB 0.365 31.765 32.500 -1.833 0.000 0.863 364 K HN 0.445 nan 8.250 nan 0.000 0.529 365 K N 1.107 121.034 120.400 -0.789 0.000 2.089 365 K HA -0.146 4.173 4.320 -0.002 0.000 0.210 365 K C 0.449 176.477 176.600 -0.953 0.000 1.048 365 K CA 1.690 57.323 56.287 -1.090 0.000 0.926 365 K CB -0.140 31.313 32.500 -1.746 0.000 0.714 365 K HN 0.262 nan 8.250 nan 0.000 0.448 366 F N -0.620 119.095 119.950 -0.392 0.000 2.693 366 F HA 0.163 4.689 4.527 -0.002 0.000 0.303 366 F C -0.098 175.811 175.800 0.182 0.000 1.097 366 F CA -0.883 57.032 58.000 -0.143 0.000 1.330 366 F CB 0.147 39.082 39.000 -0.108 0.000 1.067 366 F HN -0.036 nan 8.300 nan 0.000 0.565 367 W N 2.648 123.993 121.300 0.074 0.000 2.417 367 W HA 0.112 4.771 4.660 -0.002 0.000 0.332 367 W C 0.182 176.751 176.519 0.083 0.000 1.413 367 W CA -0.346 57.040 57.345 0.068 0.000 1.299 367 W CB -0.392 29.079 29.460 0.019 0.000 1.304 367 W HN -0.029 nan 8.180 nan 0.000 0.565 368 N N 4.192 123.056 118.700 0.275 0.000 2.685 368 N HA 0.205 4.943 4.740 -0.002 0.000 0.252 368 N C -0.993 174.564 175.510 0.078 0.000 1.261 368 N CA -0.354 52.792 53.050 0.160 0.000 0.768 368 N CB 0.643 39.227 38.487 0.161 0.000 1.304 368 N HN 0.188 nan 8.380 nan 0.000 0.536 369 I N 0.683 121.263 120.570 0.017 0.000 2.474 369 I HA 0.270 4.439 4.170 -0.002 0.000 0.287 369 I C 0.237 176.338 176.117 -0.028 0.000 1.048 369 I CA 0.199 61.463 61.300 -0.060 0.000 1.383 369 I CB 0.891 38.794 38.000 -0.161 0.000 1.412 369 I HN 0.236 nan 8.210 nan 0.000 0.531 370 D N 2.503 122.894 120.400 -0.017 0.000 2.639 370 D HA 0.396 5.034 4.640 -0.002 0.000 0.271 370 D C -1.146 175.166 176.300 0.020 0.000 1.254 370 D CA -0.270 53.734 54.000 0.007 0.000 0.810 370 D CB 2.080 42.899 40.800 0.031 0.000 1.351 370 D HN 0.540 nan 8.370 nan 0.000 0.427 371 T N -1.085 113.479 114.554 0.017 0.000 2.912 371 T HA 0.828 5.177 4.350 -0.002 0.000 0.288 371 T C -0.554 174.189 174.700 0.072 0.000 1.030 371 T CA -0.577 61.505 62.100 -0.030 0.000 1.020 371 T CB 1.365 70.186 68.868 -0.078 0.000 1.056 371 T HN 0.437 nan 8.240 nan 0.000 0.480 372 Y N -1.027 119.246 120.300 -0.044 0.000 2.689 372 Y HA 0.752 5.301 4.550 -0.001 0.000 0.333 372 Y C 0.821 176.700 175.900 -0.035 0.000 1.190 372 Y CA -0.741 57.334 58.100 -0.041 0.000 1.063 372 Y CB 0.483 38.914 38.460 -0.048 0.000 1.294 372 Y HN 1.215 nan 8.280 nan 0.000 0.466 373 G N 1.350 110.248 108.800 0.163 0.000 2.634 373 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.309 373 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.309 373 G C -0.276 174.605 174.900 -0.032 0.000 1.265 373 G CA 0.524 45.663 45.100 0.065 0.000 0.998 373 G HN 1.058 nan 8.290 nan 0.000 0.551 374 N N 2.592 121.253 118.700 -0.064 0.000 3.083 374 N HA 0.414 5.153 4.740 -0.002 0.000 0.260 374 N C 1.311 176.752 175.510 -0.115 0.000 1.163 374 N CA 1.419 54.426 53.050 -0.071 0.000 1.060 374 N CB -0.504 37.954 38.487 -0.048 0.000 1.345 374 N HN 1.980 nan 8.380 nan 0.000 0.515 375 G N 1.431 110.150 108.800 -0.135 0.000 2.179 375 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.260 375 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.260 375 G C 0.235 175.002 174.900 -0.221 0.000 0.977 375 G CA 0.446 45.459 45.100 -0.145 0.000 0.641 375 G HN 0.498 nan 8.290 nan 0.000 0.533 376 T N 1.422 115.759 114.554 -0.362 0.000 2.853 376 T HA 0.489 4.838 4.350 -0.002 0.000 0.298 376 T C 0.842 175.232 174.700 -0.517 0.000 0.978 376 T CA 0.303 62.107 62.100 -0.493 0.000 1.152 376 T CB 1.128 69.518 68.868 -0.797 0.000 0.914 376 T HN 0.343 nan 8.240 nan 0.000 0.539 377 I N 2.605 123.000 120.570 -0.292 0.000 2.385 377 I HA 0.366 4.535 4.170 -0.002 0.000 0.294 377 I C 0.761 176.823 176.117 -0.091 0.000 0.988 377 I CA -0.557 60.635 61.300 -0.181 0.000 1.265 377 I CB 1.664 39.575 38.000 -0.148 0.000 1.388 377 I HN 0.484 nan 8.210 nan 0.000 0.480 378 T N 2.291 116.849 114.554 0.007 0.000 2.885 378 T HA 0.220 4.569 4.350 -0.002 0.000 0.285 378 T C 0.883 175.568 174.700 -0.025 0.000 1.019 378 T CA -0.505 61.629 62.100 0.056 0.000 1.010 378 T CB 1.426 70.402 68.868 0.180 0.000 1.022 378 T HN 0.728 nan 8.240 nan 0.000 0.466 379 S N 3.182 118.854 115.700 -0.047 0.000 2.562 379 S HA 0.132 4.601 4.470 -0.002 0.000 0.221 379 S C 0.620 175.253 174.600 0.054 0.000 0.975 379 S CA -0.012 58.119 58.200 -0.116 0.000 0.918 379 S CB -0.189 62.904 63.200 -0.178 0.000 0.772 379 S HN 0.629 nan 8.310 nan 0.000 0.531 380 N N 1.285 120.045 118.700 0.099 0.000 2.653 380 N HA 0.211 4.950 4.740 -0.002 0.000 0.261 380 N C 0.120 175.690 175.510 0.100 0.000 1.216 380 N CA 0.137 53.279 53.050 0.153 0.000 0.784 380 N CB 1.541 40.150 38.487 0.203 0.000 1.327 380 N HN 0.172 nan 8.380 nan 0.000 0.539 381 S N -0.079 115.659 115.700 0.064 0.000 2.603 381 S HA 0.196 4.665 4.470 -0.002 0.000 0.220 381 S C 1.026 175.609 174.600 -0.029 0.000 0.967 381 S CA -0.040 58.154 58.200 -0.010 0.000 0.920 381 S CB -0.164 63.032 63.200 -0.007 0.000 0.773 381 S HN 0.439 nan 8.310 nan 0.000 0.529 382 G N 1.401 110.238 108.800 0.063 0.000 2.580 382 G HA2 0.405 4.364 3.960 -0.002 0.000 0.278 382 G HA3 0.405 4.364 3.960 -0.002 0.000 0.278 382 G C -0.272 174.691 174.900 0.105 0.000 1.212 382 G CA -0.829 44.325 45.100 0.091 0.000 0.939 382 G HN 0.306 nan 8.290 nan 0.000 0.513 383 N N -0.302 118.472 118.700 0.123 0.000 2.381 383 N HA 0.144 4.882 4.740 -0.002 0.000 0.241 383 N C 0.248 175.955 175.510 0.328 0.000 1.279 383 N CA -0.063 53.111 53.050 0.207 0.000 0.896 383 N CB 0.832 39.386 38.487 0.112 0.000 1.118 383 N HN 0.539 nan 8.380 nan 0.000 0.438 384 Q N 1.423 121.452 119.800 0.382 0.000 2.295 384 Q HA 0.238 4.576 4.340 -0.002 0.000 0.259 384 Q C -0.793 175.309 176.000 0.169 0.000 0.976 384 Q CA -0.277 55.649 55.803 0.205 0.000 0.923 384 Q CB 0.287 29.009 28.738 -0.028 0.000 1.185 384 Q HN 0.351 nan 8.270 nan 0.000 0.410 385 I N 6.082 126.795 120.570 0.238 0.000 2.396 385 I HA 0.009 4.177 4.170 -0.002 0.000 0.289 385 I C 0.720 176.971 176.117 0.223 0.000 1.056 385 I CA 0.040 61.492 61.300 0.253 0.000 1.365 385 I CB 0.575 38.806 38.000 0.385 0.000 1.407 385 I HN 0.636 nan 8.210 nan 0.000 0.509 386 V N 6.630 126.638 119.914 0.157 0.000 2.521 386 V HA 0.109 4.228 4.120 -0.002 0.000 0.239 386 V C 0.105 176.259 176.094 0.101 0.000 1.053 386 V CA 1.106 63.434 62.300 0.047 0.000 1.073 386 V CB -0.083 31.716 31.823 -0.040 0.000 0.746 386 V HN 0.457 nan 8.190 nan 0.000 0.476 387 F N 0.949 121.171 119.950 0.455 0.000 2.547 387 F HA 0.745 5.270 4.527 -0.002 0.000 0.316 387 F C 0.169 176.156 175.800 0.312 0.000 1.121 387 F CA -1.440 56.809 58.000 0.415 0.000 0.911 387 F CB 1.478 40.709 39.000 0.386 0.000 1.179 387 F HN 0.098 nan 8.300 nan 0.000 0.443 388 R N 0.965 121.746 120.500 0.469 0.000 2.855 388 R HA 0.452 4.791 4.340 -0.002 0.000 0.266 388 R C -0.282 176.193 176.300 0.291 0.000 1.034 388 R CA -0.729 55.560 56.100 0.316 0.000 0.944 388 R CB 0.796 31.253 30.300 0.262 0.000 1.219 388 R HN 0.508 nan 8.270 nan 0.000 0.474 389 Y N 0.934 121.282 120.300 0.081 0.000 2.224 389 Y HA -0.066 4.483 4.550 -0.002 0.000 0.289 389 Y C 2.191 178.153 175.900 0.104 0.000 1.146 389 Y CA 2.198 60.334 58.100 0.060 0.000 1.182 389 Y CB -0.476 38.010 38.460 0.044 0.000 0.983 389 Y HN 0.824 nan 8.280 nan 0.000 0.524 390 A N -0.142 122.735 122.820 0.095 0.000 1.902 390 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 390 A C 2.566 180.170 177.584 0.034 0.000 1.181 390 A CA 1.700 53.744 52.037 0.011 0.000 0.623 390 A CB -1.620 17.443 19.000 0.104 0.000 0.818 390 A HN 0.543 nan 8.150 nan 0.000 0.443 391 G N -0.416 108.451 108.800 0.111 0.000 2.446 391 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.217 391 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.217 391 G C 1.762 176.709 174.900 0.078 0.000 1.168 391 G CA 1.570 46.727 45.100 0.095 0.000 0.771 391 G HN 0.831 nan 8.290 nan 0.000 0.551 392 A N 0.426 123.310 122.820 0.106 0.000 1.933 392 A HA 0.123 4.442 4.320 -0.002 0.000 0.218 392 A C 2.444 180.073 177.584 0.075 0.000 1.175 392 A CA 1.227 53.323 52.037 0.097 0.000 0.628 392 A CB -0.360 18.731 19.000 0.151 0.000 0.814 392 A HN 0.364 nan 8.150 nan 0.000 0.444 393 L N -0.767 120.443 121.223 -0.023 0.000 2.083 393 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 393 L C 2.471 179.351 176.870 0.016 0.000 1.083 393 L CA 1.003 55.826 54.840 -0.029 0.000 0.752 393 L CB -0.512 41.417 42.059 -0.217 0.000 0.899 393 L HN 0.372 nan 8.230 nan 0.000 0.433 394 L N -0.733 120.493 121.223 0.004 0.000 2.156 394 L HA -0.184 4.154 4.340 -0.002 0.000 0.208 394 L C 2.460 179.349 176.870 0.031 0.000 1.095 394 L CA 0.843 55.687 54.840 0.008 0.000 0.770 394 L CB -0.359 41.704 42.059 0.007 0.000 0.914 394 L HN 0.259 nan 8.230 nan 0.000 0.439 395 L N -1.519 119.730 121.223 0.044 0.000 2.046 395 L HA -0.261 4.078 4.340 -0.002 0.000 0.208 395 L C 2.692 179.641 176.870 0.133 0.000 1.077 395 L CA 1.170 56.038 54.840 0.047 0.000 0.747 395 L CB -0.767 41.285 42.059 -0.012 0.000 0.896 395 L HN 0.251 nan 8.230 nan 0.000 0.432 396 Y N 1.234 121.532 120.300 -0.003 0.000 2.128 396 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 396 Y C 2.510 178.406 175.900 -0.007 0.000 1.154 396 Y CA 1.094 59.199 58.100 0.008 0.000 1.149 396 Y CB -0.743 37.724 38.460 0.011 0.000 0.976 396 Y HN 0.105 nan 8.280 nan 0.000 0.505 397 A N 0.242 123.074 122.820 0.020 0.000 1.883 397 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 397 A C 2.334 179.896 177.584 -0.036 0.000 1.186 397 A CA 1.915 53.900 52.037 -0.086 0.000 0.624 397 A CB -1.015 17.933 19.000 -0.087 0.000 0.822 397 A HN 0.634 nan 8.150 nan 0.000 0.444 398 E N -0.112 120.089 120.200 0.002 0.000 2.058 398 E HA -0.171 4.177 4.350 -0.002 0.000 0.194 398 E C 2.118 178.677 176.600 -0.068 0.000 0.997 398 E CA 1.269 57.658 56.400 -0.018 0.000 0.801 398 E CB -0.291 29.423 29.700 0.024 0.000 0.746 398 E HN 0.533 nan 8.360 nan 0.000 0.450 399 A N 1.009 123.840 122.820 0.018 0.000 1.898 399 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 399 A C 2.244 179.750 177.584 -0.130 0.000 1.181 399 A CA 1.132 53.159 52.037 -0.017 0.000 0.620 399 A CB -0.672 18.466 19.000 0.230 0.000 0.819 399 A HN 0.325 nan 8.150 nan 0.000 0.442 400 L N -0.725 120.485 121.223 -0.021 0.000 2.012 400 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 400 L C 3.110 179.909 176.870 -0.118 0.000 1.073 400 L CA 1.213 56.024 54.840 -0.047 0.000 0.748 400 L CB -0.510 41.517 42.059 -0.054 0.000 0.891 400 L HN 0.446 nan 8.230 nan 0.000 0.431 401 A N -0.308 122.434 122.820 -0.131 0.000 1.972 401 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 401 A C 2.452 179.918 177.584 -0.197 0.000 1.169 401 A CA 1.679 53.636 52.037 -0.133 0.000 0.635 401 A CB -0.608 18.331 19.000 -0.102 0.000 0.810 401 A HN 0.433 nan 8.150 nan 0.000 0.446 402 A N -0.558 122.055 122.820 -0.344 0.000 1.968 402 A HA 0.121 4.440 4.320 -0.002 0.000 0.217 402 A C 2.078 179.428 177.584 -0.391 0.000 1.169 402 A CA 1.194 52.933 52.037 -0.497 0.000 0.638 402 A CB -0.425 17.868 19.000 -1.178 0.000 0.812 402 A HN 0.452 nan 8.150 nan 0.000 0.446 403 L N -1.424 119.602 121.223 -0.327 0.000 2.179 403 L HA 0.092 4.431 4.340 -0.002 0.000 0.208 403 L C 1.917 178.729 176.870 -0.096 0.000 1.096 403 L CA 0.821 55.567 54.840 -0.157 0.000 0.779 403 L CB -0.351 41.656 42.059 -0.086 0.000 0.922 403 L HN 0.573 nan 8.230 nan 0.000 0.443 404 G N -0.301 108.439 108.800 -0.099 0.000 2.148 404 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.254 404 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.254 404 G C 0.866 175.739 174.900 -0.045 0.000 0.981 404 G CA 0.696 45.755 45.100 -0.067 0.000 0.670 404 G HN 0.387 nan 8.290 nan 0.000 0.528 405 T N -3.622 110.908 114.554 -0.039 0.000 3.057 405 T HA 0.298 4.647 4.350 -0.002 0.000 0.254 405 T C 0.815 175.503 174.700 -0.019 0.000 1.094 405 T CA 1.030 63.117 62.100 -0.021 0.000 1.088 405 T CB 0.359 69.222 68.868 -0.009 0.000 0.934 405 T HN 0.575 nan 8.240 nan 0.000 0.497 406 N N 0.581 119.263 118.700 -0.030 0.000 2.884 406 N HA 0.158 4.897 4.740 -0.002 0.000 0.211 406 N C -0.860 174.621 175.510 -0.048 0.000 1.442 406 N CA -0.156 52.876 53.050 -0.031 0.000 0.757 406 N CB 0.750 39.224 38.487 -0.022 0.000 1.461 406 N HN -0.093 nan 8.380 nan 0.000 0.557 407 D N -0.543 119.830 120.400 -0.045 0.000 2.219 407 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 407 D C 1.862 178.131 176.300 -0.050 0.000 0.970 407 D CA 1.653 55.623 54.000 -0.050 0.000 0.851 407 D CB 0.209 40.986 40.800 -0.039 0.000 0.943 407 D HN 0.685 nan 8.370 nan 0.000 0.488 408 T N -1.062 113.467 114.554 -0.043 0.000 2.746 408 T HA -0.189 4.159 4.350 -0.002 0.000 0.267 408 T C 1.948 176.613 174.700 -0.059 0.000 1.039 408 T CA 1.395 63.470 62.100 -0.042 0.000 1.142 408 T CB -0.084 68.766 68.868 -0.030 0.000 0.866 408 T HN -0.080 nan 8.240 nan 0.000 0.444 409 K N 2.015 122.372 120.400 -0.073 0.000 2.097 409 K HA 0.290 4.609 4.320 -0.002 0.000 0.205 409 K C 2.467 178.969 176.600 -0.163 0.000 1.050 409 K CA 1.209 57.429 56.287 -0.112 0.000 0.938 409 K CB -1.012 31.420 32.500 -0.114 0.000 0.718 409 K HN 0.405 nan 8.250 nan 0.000 0.442 410 A N 0.279 123.012 122.820 -0.145 0.000 1.908 410 A HA -0.212 4.106 4.320 -0.002 0.000 0.218 410 A C 2.485 180.002 177.584 -0.113 0.000 1.181 410 A CA 1.897 53.845 52.037 -0.148 0.000 0.627 410 A CB -1.256 17.680 19.000 -0.107 0.000 0.818 410 A HN 0.530 nan 8.150 nan 0.000 0.445 411 C N -0.955 118.297 119.300 -0.080 0.000 2.429 411 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 411 C C 2.665 177.617 174.990 -0.063 0.000 1.262 411 C CA 1.154 60.137 59.018 -0.057 0.000 1.733 411 C CB -1.199 26.517 27.740 -0.039 0.000 2.010 411 C HN 0.780 nan 8.230 nan 0.000 0.483 412 E N 0.617 120.772 120.200 -0.075 0.000 2.058 412 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 412 E C 2.036 178.584 176.600 -0.086 0.000 0.997 412 E CA 1.283 57.641 56.400 -0.070 0.000 0.801 412 E CB -0.179 29.479 29.700 -0.071 0.000 0.746 412 E HN 0.616 nan 8.360 nan 0.000 0.450 413 L N 0.442 121.585 121.223 -0.135 0.000 1.994 413 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 413 L C 2.763 179.573 176.870 -0.101 0.000 1.071 413 L CA 0.860 55.610 54.840 -0.150 0.000 0.745 413 L CB -0.560 41.344 42.059 -0.258 0.000 0.892 413 L HN 0.282 nan 8.230 nan 0.000 0.431 414 L N 0.228 121.401 121.223 -0.084 0.000 2.043 414 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 414 L C 2.168 179.016 176.870 -0.038 0.000 1.075 414 L CA 1.902 56.712 54.840 -0.049 0.000 0.752 414 L CB -0.850 41.188 42.059 -0.034 0.000 0.891 414 L HN 0.280 nan 8.230 nan 0.000 0.432 415 N N -0.246 118.431 118.700 -0.039 0.000 2.459 415 N HA -0.094 4.645 4.740 -0.002 0.000 0.181 415 N C 1.847 177.340 175.510 -0.029 0.000 1.046 415 N CA 0.772 53.806 53.050 -0.027 0.000 0.904 415 N CB -0.183 38.291 38.487 -0.022 0.000 0.964 415 N HN 0.462 nan 8.380 nan 0.000 0.444 416 R N 0.127 120.603 120.500 -0.040 0.000 2.096 416 R HA -0.014 4.325 4.340 -0.002 0.000 0.235 416 R C 1.938 178.216 176.300 -0.038 0.000 1.127 416 R CA 0.860 56.938 56.100 -0.036 0.000 0.968 416 R CB -0.169 30.102 30.300 -0.049 0.000 0.861 416 R HN 0.038 nan 8.270 nan 0.000 0.440 417 V N 0.816 120.706 119.914 -0.040 0.000 2.407 417 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 417 V C 2.318 178.394 176.094 -0.030 0.000 1.041 417 V CA 1.403 63.688 62.300 -0.025 0.000 1.040 417 V CB -0.403 31.415 31.823 -0.008 0.000 0.671 417 V HN 0.231 nan 8.190 nan 0.000 0.455 418 R N 0.765 121.250 120.500 -0.025 0.000 2.083 418 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 418 R C 2.015 178.289 176.300 -0.044 0.000 1.137 418 R CA 1.859 57.945 56.100 -0.024 0.000 0.951 418 R CB -1.164 29.131 30.300 -0.010 0.000 0.851 418 R HN 0.629 nan 8.270 nan 0.000 0.434 419 N N 0.309 118.986 118.700 -0.039 0.000 2.166 419 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 419 N C 1.948 177.372 175.510 -0.143 0.000 1.019 419 N CA 0.477 53.503 53.050 -0.040 0.000 0.856 419 N CB -0.078 38.404 38.487 -0.009 0.000 0.993 419 N HN 0.076 nan 8.380 nan 0.000 0.426 420 R N 1.397 121.808 120.500 -0.147 0.000 2.096 420 R HA -0.004 4.334 4.340 -0.002 0.000 0.235 420 R C 1.404 177.452 176.300 -0.420 0.000 1.127 420 R CA 1.237 57.199 56.100 -0.229 0.000 0.968 420 R CB -0.274 29.969 30.300 -0.094 0.000 0.861 420 R HN 0.206 nan 8.270 nan 0.000 0.440 421 A N 0.238 122.883 122.820 -0.292 0.000 2.238 421 A HA -0.000 4.319 4.320 -0.002 0.000 0.208 421 A C -0.320 177.132 177.584 -0.220 0.000 1.177 421 A CA 0.195 52.064 52.037 -0.279 0.000 0.804 421 A CB -0.361 18.544 19.000 -0.158 0.000 0.823 421 A HN 0.580 nan 8.150 nan 0.000 0.482 422 H N -1.994 117.054 119.070 -0.036 0.000 2.770 422 H HA -0.194 4.361 4.556 -0.002 0.000 0.309 422 H C 0.471 175.787 175.328 -0.020 0.000 1.206 422 H CA 0.662 56.694 56.048 -0.027 0.000 1.147 422 H CB -2.171 27.572 29.762 -0.033 0.000 1.422 422 H HN 0.758 nan 8.280 nan 0.000 0.420 423 A N 0.621 123.468 122.820 0.045 0.000 2.281 423 A HA 0.636 4.955 4.320 -0.002 0.000 0.329 423 A C 0.661 178.264 177.584 0.031 0.000 1.122 423 A CA -0.005 52.053 52.037 0.036 0.000 0.850 423 A CB 0.907 19.919 19.000 0.019 0.000 1.207 423 A HN 0.497 nan 8.150 nan 0.000 0.495 424 S N 0.773 116.489 115.700 0.026 0.000 2.560 424 S HA 0.173 4.641 4.470 -0.002 0.000 0.284 424 S C -0.082 174.526 174.600 0.013 0.000 1.327 424 S CA -0.271 57.941 58.200 0.020 0.000 1.055 424 S CB 0.114 63.324 63.200 0.016 0.000 0.868 424 S HN 0.634 nan 8.310 nan 0.000 0.506 425 E N 1.343 121.550 120.200 0.011 0.000 2.392 425 E HA 0.143 4.492 4.350 -0.002 0.000 0.264 425 E C -0.184 176.418 176.600 0.003 0.000 1.024 425 E CA -0.198 56.204 56.400 0.004 0.000 0.903 425 E CB 0.382 30.084 29.700 0.003 0.000 0.963 425 E HN 0.502 nan 8.360 nan 0.000 0.432 426 I N 3.007 123.577 120.570 0.000 0.000 2.385 426 I HA 0.150 4.319 4.170 -0.002 0.000 0.294 426 I C 0.015 176.130 176.117 -0.004 0.000 0.988 426 I CA -0.437 60.864 61.300 0.002 0.000 1.265 426 I CB 0.972 38.975 38.000 0.006 0.000 1.388 426 I HN 0.406 nan 8.210 nan 0.000 0.480 427 N N 3.868 122.567 118.700 -0.002 0.000 2.648 427 N HA 0.381 5.119 4.740 -0.002 0.000 0.261 427 N C -0.829 174.678 175.510 -0.004 0.000 1.138 427 N CA -0.031 53.016 53.050 -0.006 0.000 0.804 427 N CB 1.039 39.523 38.487 -0.006 0.000 1.237 427 N HN 0.765 nan 8.380 nan 0.000 0.532 428 T N -0.015 114.536 114.554 -0.005 0.000 2.648 428 T HA 0.768 5.117 4.350 -0.002 0.000 0.304 428 T C -1.621 173.075 174.700 -0.008 0.000 1.312 428 T CA -0.180 61.919 62.100 -0.002 0.000 1.023 428 T CB 0.486 69.358 68.868 0.007 0.000 1.612 428 T HN 0.479 nan 8.240 nan 0.000 0.487 429 S N -0.866 114.830 115.700 -0.006 0.000 2.643 429 S HA 0.783 5.252 4.470 -0.002 0.000 0.270 429 S C 0.746 175.339 174.600 -0.011 0.000 1.166 429 S CA 0.363 58.554 58.200 -0.014 0.000 0.815 429 S CB 0.782 63.972 63.200 -0.015 0.000 1.139 429 S HN 2.264 nan 8.310 nan 0.000 0.472 430 G N 1.692 110.479 108.800 -0.022 0.000 2.582 430 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.288 430 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.288 430 G C 0.977 175.868 174.900 -0.015 0.000 1.247 430 G CA 0.606 45.693 45.100 -0.022 0.000 0.972 430 G HN 1.604 nan 8.290 nan 0.000 0.557 431 S N 0.060 115.757 115.700 -0.005 0.000 2.382 431 S HA -0.098 4.371 4.470 -0.002 0.000 0.228 431 S C 2.035 176.660 174.600 0.041 0.000 1.027 431 S CA 1.970 60.176 58.200 0.010 0.000 0.991 431 S CB -0.278 62.933 63.200 0.019 0.000 0.823 431 S HN 0.652 nan 8.310 nan 0.000 0.469 432 E N 0.291 120.516 120.200 0.042 0.000 2.110 432 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 432 E C 0.910 177.551 176.600 0.068 0.000 0.988 432 E CA 0.369 56.807 56.400 0.063 0.000 0.804 432 E CB -0.046 29.679 29.700 0.042 0.000 0.745 432 E HN 0.254 nan 8.360 nan 0.000 0.458 436 A N 1.259 124.234 122.820 0.259 0.000 1.908 436 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 436 A C 2.200 179.890 177.584 0.177 0.000 1.181 436 A CA 1.487 53.659 52.037 0.226 0.000 0.627 436 A CB -0.771 18.299 19.000 0.117 0.000 0.818 436 A HN 0.305 nan 8.150 nan 0.000 0.445 437 I N -1.965 118.674 120.570 0.115 0.000 2.252 437 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 437 I C 2.324 178.475 176.117 0.058 0.000 1.102 437 I CA 1.405 62.743 61.300 0.063 0.000 1.385 437 I CB -0.348 37.667 38.000 0.027 0.000 1.064 437 I HN 0.463 nan 8.210 nan 0.000 0.414 438 F N 0.921 120.821 119.950 -0.082 0.000 2.095 438 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 438 F C 2.028 177.737 175.800 -0.152 0.000 1.104 438 F CA 1.613 59.490 58.000 -0.206 0.000 1.232 438 F CB -0.556 38.187 39.000 -0.429 0.000 0.987 438 F HN 0.000 nan 8.300 nan 0.000 0.475 439 W N 0.437 121.698 121.300 -0.064 0.000 2.436 439 W HA -0.057 4.602 4.660 -0.002 0.000 0.284 439 W C 2.454 178.852 176.519 -0.201 0.000 1.225 439 W CA 0.890 58.128 57.345 -0.177 0.000 1.271 439 W CB -0.393 29.075 29.460 0.014 0.000 1.114 439 W HN 0.042 nan 8.180 nan 0.000 0.559 440 E N 0.810 121.060 120.200 0.084 0.000 2.077 440 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 440 E C 2.027 178.632 176.600 0.009 0.000 0.989 440 E CA 1.426 57.846 56.400 0.033 0.000 0.800 440 E CB -0.134 29.589 29.700 0.038 0.000 0.746 440 E HN 0.120 nan 8.360 nan 0.000 0.452 441 R N -0.698 119.772 120.500 -0.050 0.000 2.096 441 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 441 R C 2.500 178.794 176.300 -0.011 0.000 1.127 441 R CA 1.346 57.427 56.100 -0.032 0.000 0.968 441 R CB -0.566 29.688 30.300 -0.078 0.000 0.861 441 R HN 0.321 nan 8.270 nan 0.000 0.440 442 C N -0.166 119.057 119.300 -0.128 0.000 2.440 442 C HA -0.034 4.425 4.460 -0.002 0.000 0.278 442 C C 2.589 177.651 174.990 0.119 0.000 1.295 442 C CA 0.544 59.569 59.018 0.012 0.000 1.738 442 C CB -0.762 26.955 27.740 -0.038 0.000 1.987 442 C HN 0.459 nan 8.230 nan 0.000 0.492 443 R N 0.644 121.165 120.500 0.034 0.000 2.066 443 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 443 R C 2.201 178.764 176.300 0.438 0.000 1.131 443 R CA 1.535 57.674 56.100 0.064 0.000 0.955 443 R CB -0.374 29.795 30.300 -0.218 0.000 0.851 443 R HN 0.447 nan 8.270 nan 0.000 0.432 444 E N 0.912 121.308 120.200 0.327 0.000 2.106 444 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 444 E C 1.210 178.078 176.600 0.447 0.000 0.984 444 E CA 1.136 57.804 56.400 0.446 0.000 0.806 444 E CB 0.112 29.975 29.700 0.271 0.000 0.750 444 E HN 0.253 nan 8.360 nan 0.000 0.458 445 L N 0.643 122.052 121.223 0.310 0.000 2.769 445 L HA 0.345 4.684 4.340 -0.002 0.000 0.240 445 L C 0.662 177.668 176.870 0.227 0.000 1.163 445 L CA -0.591 54.418 54.840 0.281 0.000 0.962 445 L CB 0.177 42.405 42.059 0.282 0.000 1.258 445 L HN 0.126 nan 8.230 nan 0.000 0.513 446 I N 1.362 122.053 120.570 0.201 0.000 2.826 446 I HA 0.015 4.184 4.170 -0.002 0.000 0.295 446 I C 1.396 177.432 176.117 -0.136 0.000 1.213 446 I CA 1.340 62.698 61.300 0.096 0.000 1.436 446 I CB 0.485 38.613 38.000 0.214 0.000 1.348 446 I HN 0.464 nan 8.210 nan 0.000 0.570 447 G N 4.922 113.419 108.800 -0.504 0.000 2.179 447 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 447 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 447 G C 0.496 175.033 174.900 -0.605 0.000 0.977 447 G CA 0.473 44.705 45.100 -1.446 0.000 0.641 447 G HN 0.752 nan 8.290 nan 0.000 0.533 448 E N -0.362 119.784 120.200 -0.091 0.000 2.501 448 E HA 0.420 4.769 4.350 -0.002 0.000 0.201 448 E C 1.640 178.280 176.600 0.067 0.000 1.016 448 E CA 0.259 56.718 56.400 0.098 0.000 0.920 448 E CB 0.366 30.288 29.700 0.369 0.000 1.023 448 E HN 1.361 nan 8.360 nan 0.000 0.474 449 G N 1.443 110.270 108.800 0.045 0.000 2.132 449 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.234 449 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.234 449 G C 0.515 175.458 174.900 0.071 0.000 0.989 449 G CA 0.144 45.276 45.100 0.053 0.000 0.676 449 G HN 0.395 nan 8.290 nan 0.000 0.522 450 H N -2.059 117.227 119.070 0.360 0.000 2.604 450 H HA 0.105 4.660 4.556 -0.002 0.000 0.273 450 H C 1.990 177.555 175.328 0.395 0.000 0.971 450 H CA 0.858 57.168 56.048 0.436 0.000 1.249 450 H CB 0.051 30.055 29.762 0.404 0.000 1.449 450 H HN 0.494 nan 8.280 nan 0.000 0.512 451 Y N 1.609 122.104 120.300 0.325 0.000 2.040 451 Y HA -0.406 4.143 4.550 -0.002 0.000 0.275 451 Y C 2.611 178.650 175.900 0.231 0.000 1.171 451 Y CA 2.192 60.444 58.100 0.254 0.000 1.123 451 Y CB -0.904 37.705 38.460 0.247 0.000 0.963 451 Y HN 0.086 nan 8.280 nan 0.000 0.493 452 Y N -0.535 119.716 120.300 -0.081 0.000 2.200 452 Y HA -0.263 4.285 4.550 -0.002 0.000 0.290 452 Y C 2.027 177.864 175.900 -0.105 0.000 1.137 452 Y CA 1.914 59.844 58.100 -0.284 0.000 1.163 452 Y CB -0.943 37.377 38.460 -0.234 0.000 0.988 452 Y HN 0.245 nan 8.280 nan 0.000 0.518 453 Y N 0.420 120.815 120.300 0.159 0.000 2.242 453 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 453 Y C 2.272 178.230 175.900 0.097 0.000 1.137 453 Y CA 1.388 59.643 58.100 0.258 0.000 1.181 453 Y CB -0.765 37.980 38.460 0.475 0.000 0.989 453 Y HN 0.161 nan 8.280 nan 0.000 0.527 454 D N -0.132 120.414 120.400 0.243 0.000 2.117 454 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 454 D C 2.288 178.516 176.300 -0.120 0.000 0.987 454 D CA 1.070 55.126 54.000 0.094 0.000 0.829 454 D CB -0.431 40.460 40.800 0.153 0.000 0.961 454 D HN 0.272 nan 8.370 nan 0.000 0.460 455 L N 0.180 121.260 121.223 -0.238 0.000 2.046 455 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 455 L C 2.504 179.090 176.870 -0.473 0.000 1.077 455 L CA 0.629 55.243 54.840 -0.377 0.000 0.747 455 L CB -0.347 41.431 42.059 -0.468 0.000 0.896 455 L HN -0.036 nan 8.230 nan 0.000 0.432 456 V N 0.560 120.175 119.914 -0.498 0.000 2.307 456 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 456 V C 2.592 178.322 176.094 -0.607 0.000 1.045 456 V CA 2.184 64.216 62.300 -0.446 0.000 1.024 456 V CB -0.728 30.858 31.823 -0.394 0.000 0.651 456 V HN 0.591 nan 8.190 nan 0.000 0.449 457 R N 1.312 121.334 120.500 -0.796 0.000 2.235 457 R HA -0.088 4.251 4.340 -0.002 0.000 0.213 457 R C 1.799 177.737 176.300 -0.604 0.000 1.059 457 R CA 1.565 57.102 56.100 -0.938 0.000 0.997 457 R CB -0.862 28.735 30.300 -1.173 0.000 0.884 457 R HN 0.614 nan 8.270 nan 0.000 0.462 458 T N -3.900 110.347 114.554 -0.513 0.000 3.060 458 T HA 0.278 4.627 4.350 -0.002 0.000 0.249 458 T C 1.435 175.776 174.700 -0.597 0.000 1.079 458 T CA 0.211 62.025 62.100 -0.477 0.000 1.013 458 T CB 0.617 69.210 68.868 -0.459 0.000 0.975 458 T HN 0.443 nan 8.240 nan 0.000 0.518 459 G N 1.916 110.289 108.800 -0.712 0.000 2.162 459 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 459 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 459 G C 0.788 174.894 174.900 -1.323 0.000 0.976 459 G CA 0.571 45.050 45.100 -1.035 0.000 0.655 459 G HN 0.570 nan 8.290 nan 0.000 0.533 460 K N -0.373 119.472 120.400 -0.924 0.000 2.432 460 K HA 0.321 4.640 4.320 -0.002 0.000 0.196 460 K C 2.300 178.546 176.600 -0.590 0.000 1.038 460 K CA 0.668 56.479 56.287 -0.793 0.000 0.986 460 K CB 0.168 32.119 32.500 -0.914 0.000 0.782 460 K HN 0.305 nan 8.250 nan 0.000 0.485 461 V N 1.631 121.188 119.914 -0.594 0.000 2.867 461 V HA -0.212 3.907 4.120 -0.002 0.000 0.260 461 V C 0.940 176.945 176.094 -0.147 0.000 1.099 461 V CA 1.411 63.533 62.300 -0.297 0.000 1.122 461 V CB -0.277 31.432 31.823 -0.189 0.000 0.708 461 V HN 0.388 nan 8.190 nan 0.000 0.490 462 Y N -1.183 119.006 120.300 -0.185 0.000 2.681 462 Y HA 0.529 5.078 4.550 -0.002 0.000 0.267 462 Y C 0.280 176.130 175.900 -0.083 0.000 1.166 462 Y CA -1.313 56.717 58.100 -0.116 0.000 1.209 462 Y CB -0.620 37.736 38.460 -0.173 0.000 1.161 462 Y HN 0.207 nan 8.280 nan 0.000 0.534 463 N N 1.786 120.427 118.700 -0.098 0.000 2.483 463 N HA 0.173 4.912 4.740 -0.002 0.000 0.267 463 N C 0.627 176.164 175.510 0.044 0.000 0.998 463 N CA -0.354 52.696 53.050 -0.001 0.000 0.918 463 N CB 1.375 39.847 38.487 -0.025 0.000 1.215 463 N HN 0.306 nan 8.380 nan 0.000 0.500 464 R N 3.482 124.012 120.500 0.050 0.000 2.241 464 R HA 0.073 4.412 4.340 -0.002 0.000 0.224 464 R C 0.582 176.899 176.300 0.029 0.000 1.101 464 R CA 1.552 57.686 56.100 0.058 0.000 0.995 464 R CB -0.291 30.041 30.300 0.053 0.000 0.870 464 R HN 0.622 nan 8.270 nan 0.000 0.463 465 N N -1.492 117.163 118.700 -0.076 0.000 2.453 465 N HA -0.134 4.605 4.740 -0.002 0.000 0.183 465 N C 0.251 175.546 175.510 -0.358 0.000 1.041 465 N CA 1.156 54.038 53.050 -0.279 0.000 0.900 465 N CB 0.052 38.230 38.487 -0.516 0.000 0.961 465 N HN 0.309 nan 8.380 nan 0.000 0.443 466 Y N -1.858 118.513 120.300 0.118 0.000 2.432 466 Y HA 0.393 4.942 4.550 -0.002 0.000 0.252 466 Y C 0.505 176.523 175.900 0.197 0.000 1.097 466 Y CA -0.776 57.368 58.100 0.072 0.000 1.250 466 Y CB 0.291 38.463 38.460 -0.480 0.000 1.245 466 Y HN 0.017 nan 8.280 nan 0.000 0.522 473 R N 0.309 120.727 120.500 -0.137 0.000 2.092 473 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 473 R C 1.947 178.132 176.300 -0.191 0.000 1.119 473 R CA 2.285 58.086 56.100 -0.499 0.000 0.970 473 R CB -0.889 28.928 30.300 -0.806 0.000 0.864 473 R HN 0.796 nan 8.270 nan 0.000 0.440 474 T N 1.249 115.747 114.554 -0.094 0.000 2.746 474 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 474 T C 1.446 176.143 174.700 -0.005 0.000 1.039 474 T CA 1.518 63.600 62.100 -0.029 0.000 1.142 474 T CB -0.308 68.556 68.868 -0.006 0.000 0.866 474 T HN 0.333 nan 8.240 nan 0.000 0.444 475 N N 0.799 119.484 118.700 -0.025 0.000 2.120 475 N HA -0.019 4.719 4.740 -0.002 0.000 0.188 475 N C 1.510 176.900 175.510 -0.200 0.000 1.024 475 N CA 0.747 53.679 53.050 -0.198 0.000 0.852 475 N CB -0.671 37.671 38.487 -0.243 0.000 1.003 475 N HN 0.376 nan 8.380 nan 0.000 0.424 476 F N 2.395 122.278 119.950 -0.112 0.000 2.091 476 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 476 F C 1.822 177.711 175.800 0.149 0.000 1.103 476 F CA 1.431 59.493 58.000 0.103 0.000 1.228 476 F CB -0.281 38.806 39.000 0.144 0.000 0.984 476 F HN 0.006 nan 8.300 nan 0.000 0.477 477 N N 0.306 119.160 118.700 0.257 0.000 2.289 477 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 477 N C 1.537 177.090 175.510 0.072 0.000 1.016 477 N CA 1.623 54.781 53.050 0.180 0.000 0.872 477 N CB -0.465 38.091 38.487 0.116 0.000 0.973 477 N HN 0.421 nan 8.380 nan 0.000 0.433 478 V N -3.969 115.939 119.914 -0.009 0.000 3.342 478 V HA 0.575 4.694 4.120 -0.002 0.000 0.322 478 V C 1.087 177.096 176.094 -0.143 0.000 1.370 478 V CA 0.188 62.471 62.300 -0.029 0.000 1.170 478 V CB -0.101 31.743 31.823 0.034 0.000 1.101 478 V HN 0.216 nan 8.190 nan 0.000 0.442 479 G N -0.075 108.582 108.800 -0.239 0.000 2.134 479 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.209 479 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.209 479 G C 0.857 175.389 174.900 -0.614 0.000 0.993 479 G CA 0.091 44.917 45.100 -0.456 0.000 0.669 479 G HN 1.465 nan 8.290 nan 0.000 0.519 480 A N 0.612 122.986 122.820 -0.742 0.000 2.216 480 A HA 0.231 4.550 4.320 -0.002 0.000 0.214 480 A C 1.879 179.443 177.584 -0.033 0.000 1.160 480 A CA 1.654 53.176 52.037 -0.859 0.000 0.725 480 A CB -0.807 17.306 19.000 -1.480 0.000 0.784 480 A HN 1.356 nan 8.150 nan 0.000 0.472 481 W N 0.918 122.231 121.300 0.021 0.000 2.905 481 W HA 0.085 4.744 4.660 -0.002 0.000 0.251 481 W C 0.250 176.970 176.519 0.334 0.000 1.305 481 W CA 0.714 58.212 57.345 0.256 0.000 1.465 481 W CB -1.373 28.188 29.460 0.168 0.000 1.122 481 W HN 0.315 nan 8.180 nan 0.000 0.659 482 T N -1.975 112.409 114.554 -0.282 0.000 2.874 482 T HA 0.263 4.612 4.350 -0.002 0.000 0.281 482 T C -0.601 174.187 174.700 0.147 0.000 0.994 482 T CA -0.467 61.537 62.100 -0.159 0.000 1.015 482 T CB 1.307 69.981 68.868 -0.324 0.000 1.028 482 T HN 0.089 nan 8.240 nan 0.000 0.523 483 W N 1.860 123.097 121.300 -0.106 0.000 2.202 483 W HA 0.396 5.056 4.660 -0.001 0.000 0.332 483 W C -2.186 174.307 176.519 -0.042 0.000 1.263 483 W CA -1.824 55.390 57.345 -0.218 0.000 1.223 483 W CB -0.243 28.982 29.460 -0.392 0.000 1.128 483 W HN 0.532 nan 8.180 nan 0.000 0.573 484 P HA 0.011 nan 4.420 nan 0.000 0.267 484 P C -0.396 177.083 177.300 0.297 0.000 1.200 484 P CA 0.303 63.454 63.100 0.085 0.000 0.772 484 P CB 0.458 32.085 31.700 -0.123 0.000 0.855 485 I N 2.642 123.325 120.570 0.189 0.000 2.325 485 I HA 0.138 4.307 4.170 -0.002 0.000 0.291 485 I C 1.240 177.321 176.117 -0.060 0.000 1.019 485 I CA -0.592 60.678 61.300 -0.050 0.000 1.302 485 I CB 0.213 38.073 38.000 -0.233 0.000 1.401 485 I HN 0.435 nan 8.210 nan 0.000 0.485 486 H N 6.392 125.360 119.070 -0.170 0.000 2.871 486 H HA -0.020 4.535 4.556 -0.002 0.000 0.355 486 H C 1.295 176.537 175.328 -0.143 0.000 1.092 486 H CA 0.251 56.229 56.048 -0.117 0.000 1.420 486 H CB 1.024 30.722 29.762 -0.107 0.000 1.400 486 H HN 0.646 nan 8.280 nan 0.000 0.604 487 R N 3.077 123.373 120.500 -0.341 0.000 2.159 487 R HA -0.138 4.200 4.340 -0.002 0.000 0.237 487 R C 1.324 177.637 176.300 0.021 0.000 1.131 487 R CA 1.492 57.502 56.100 -0.151 0.000 0.982 487 R CB -1.237 28.940 30.300 -0.204 0.000 0.868 487 R HN 0.683 nan 8.270 nan 0.000 0.453 488 N N 1.718 120.584 118.700 0.277 0.000 2.272 488 N HA -0.010 4.729 4.740 -0.002 0.000 0.185 488 N C 1.793 177.327 175.510 0.040 0.000 1.014 488 N CA 1.750 54.895 53.050 0.159 0.000 0.870 488 N CB -0.650 37.912 38.487 0.124 0.000 0.975 488 N HN 0.644 nan 8.380 nan 0.000 0.433 489 A N 0.549 123.345 122.820 -0.039 0.000 2.015 489 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 489 A C 2.171 179.773 177.584 0.031 0.000 1.163 489 A CA 0.721 52.717 52.037 -0.068 0.000 0.646 489 A CB -0.445 18.293 19.000 -0.436 0.000 0.806 489 A HN 0.238 nan 8.150 nan 0.000 0.448 490 L N -1.120 120.105 121.223 0.004 0.000 2.240 490 L HA -0.062 4.277 4.340 -0.002 0.000 0.211 490 L C 3.061 179.944 176.870 0.021 0.000 1.106 490 L CA 1.082 55.934 54.840 0.020 0.000 0.793 490 L CB -0.633 41.426 42.059 0.000 0.000 0.927 490 L HN 0.469 nan 8.230 nan 0.000 0.446 491 K N 0.799 121.211 120.400 0.020 0.000 2.001 491 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 491 K C 1.951 178.562 176.600 0.018 0.000 1.048 491 K CA 1.746 58.043 56.287 0.017 0.000 0.932 491 K CB -2.105 30.407 32.500 0.020 0.000 0.715 491 K HN 0.525 nan 8.250 nan 0.000 0.437 492 N N 0.922 119.640 118.700 0.029 0.000 2.453 492 N HA -0.079 4.660 4.740 -0.002 0.000 0.183 492 N C 0.835 176.353 175.510 0.013 0.000 1.041 492 N CA 1.170 54.235 53.050 0.026 0.000 0.900 492 N CB -0.066 38.452 38.487 0.052 0.000 0.961 492 N HN 0.582 nan 8.380 nan 0.000 0.443 493 N N -2.619 116.098 118.700 0.027 0.000 2.697 493 N HA 0.293 5.032 4.740 -0.002 0.000 0.271 493 N C 0.347 175.874 175.510 0.028 0.000 1.149 493 N CA 0.430 53.490 53.050 0.016 0.000 0.939 493 N CB 0.727 39.233 38.487 0.030 0.000 1.534 493 N HN 0.212 nan 8.380 nan 0.000 0.556 494 T N 0.677 115.238 114.554 0.012 0.000 3.113 494 T HA 0.027 4.376 4.350 -0.002 0.000 0.263 494 T C 1.259 175.972 174.700 0.023 0.000 1.143 494 T CA 2.011 64.120 62.100 0.015 0.000 1.090 494 T CB -0.085 68.786 68.868 0.005 0.000 0.922 494 T HN 0.613 nan 8.240 nan 0.000 0.521 495 Q N 0.376 120.193 119.800 0.027 0.000 2.280 495 Q HA 0.562 4.901 4.340 -0.002 0.000 0.201 495 Q C 0.609 176.646 176.000 0.060 0.000 0.890 495 Q CA -0.167 55.656 55.803 0.034 0.000 0.947 495 Q CB -0.146 28.605 28.738 0.022 0.000 1.081 495 Q HN 0.634 nan 8.270 nan 0.000 0.502 496 I N 1.808 122.426 120.570 0.081 0.000 2.352 496 I HA 0.491 4.660 4.170 -0.002 0.000 0.290 496 I C 0.799 176.976 176.117 0.100 0.000 1.036 496 I CA -1.002 60.376 61.300 0.130 0.000 1.336 496 I CB 0.817 38.932 38.000 0.192 0.000 1.407 496 I HN 0.234 nan 8.210 nan 0.000 0.497 497 G N 6.573 115.437 108.800 0.107 0.000 2.412 497 G HA2 0.607 4.566 3.960 -0.002 0.000 0.318 497 G HA3 0.607 4.566 3.960 -0.002 0.000 0.318 497 G C -0.111 174.846 174.900 0.095 0.000 1.146 497 G CA -0.621 44.530 45.100 0.083 0.000 0.882 497 G HN 0.475 nan 8.290 nan 0.000 0.501 498 L N 0.537 121.802 121.223 0.070 0.000 2.490 498 L HA 0.235 4.574 4.340 -0.002 0.000 0.245 498 L C 0.293 177.230 176.870 0.112 0.000 1.185 498 L CA -0.980 53.907 54.840 0.078 0.000 0.813 498 L CB 0.439 42.533 42.059 0.059 0.000 1.233 498 L HN 0.336 nan 8.230 nan 0.000 0.489 499 N N 1.305 120.104 118.700 0.164 0.000 2.439 499 N HA 0.177 4.916 4.740 -0.002 0.000 0.243 499 N C 0.745 176.346 175.510 0.152 0.000 1.088 499 N CA 0.037 53.202 53.050 0.191 0.000 0.940 499 N CB 1.097 39.776 38.487 0.320 0.000 1.180 499 N HN 0.474 nan 8.380 nan 0.000 0.505 500 L N 1.197 122.453 121.223 0.054 0.000 2.376 500 L HA -0.045 4.294 4.340 -0.002 0.000 0.219 500 L C 1.823 178.644 176.870 -0.083 0.000 1.133 500 L CA 0.495 55.338 54.840 0.005 0.000 0.816 500 L CB -0.292 41.769 42.059 0.002 0.000 0.933 500 L HN 0.415 nan 8.230 nan 0.000 0.449 501 F N 0.172 119.911 119.950 -0.351 0.000 2.202 501 F HA -0.216 4.310 4.527 -0.002 0.000 0.301 501 F C 1.475 176.895 175.800 -0.634 0.000 1.082 501 F CA 1.414 59.051 58.000 -0.605 0.000 1.313 501 F CB -0.204 38.216 39.000 -0.966 0.000 1.024 501 F HN 0.045 nan 8.300 nan 0.000 0.495 502 W N 0.408 121.696 121.300 -0.020 0.000 3.353 502 W HA 0.188 4.847 4.660 -0.002 0.000 0.304 502 W C 0.789 177.241 176.519 -0.113 0.000 1.273 502 W CA -0.536 56.757 57.345 -0.087 0.000 1.773 502 W CB -0.040 29.424 29.460 0.006 0.000 1.095 502 W HN -0.250 nan 8.180 nan 0.000 0.676 503 E N 0.000 120.200 120.200 0.000 0.000 2.725 503 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 503 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 503 E CB 0.000 29.705 29.700 0.009 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440